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