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