OPTIMOL: Molecular and Macromolecular Optimization Package 17-Nov-98 16:01:23 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 /usr/local/data/mmff94_b/ 99 ATOM-TYPE DEFINITIONS READ FROM /usr/local/data/mmff94_b/MMFFDEF.PAR 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_opti.ffd INPUT FILE: mmff94_opti.ffd Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.87431 Bond Stretching 0.55761 Angle Bending 1.38426 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24441 Bond Torsion Rotatable Bonds -4.71337 Ring Bonds 0.00000 Total Torsion -4.71337 Nonbonded vdW Repulsion 6.38967 vdW Attraction -3.60342 Net vdW 2.78625 Electrostatic 26.61515 RMS gradient = 5.66E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 1.529 1.492 0.037 0.374 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 0.011 6.490 H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.011 6.490 H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403 TOTAL BOND STRAIN ENERGY = 0.5576 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.826 108.385 0.441 0.003 0.650 C2 C1 #1 N1 3 1 8 0 111.372 105.837 5.535 0.773 1.197 H5 C1 #1 H6 5 1 5 0 109.730 108.836 0.894 0.009 0.516 H5 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653 H6 C1 #1 N1 5 1 8 0 109.035 110.297 -1.262 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 0 124.633 124.410 0.223 0.001 0.938 O5 C2 #2 O6 6 3 7 0 122.408 124.425 -2.017 0.104 1.155 C1 N1 #8 H1 1 8 23 0 107.948 109.062 -1.114 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 0 103.024 105.998 -2.974 0.118 0.595 C2 O5 #9 H7 3 6 24 0 113.957 111.948 2.009 0.051 0.583 TOTAL ANGLE STRAIN ENERGY = 1.3843 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0.037 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 0 108.826 0.441 0.037 0.006 0.157 H6 C1 #1 C2 5 1 3 0 108.826 0.441 0.001 0.000 0.115 C2 C1 #1 N1 3 1 8 0 111.372 5.535 0.037 0.152 0.300 N1 C1 #1 C2 8 1 3 0 111.372 5.535 0.020 0.085 0.300 H5 C1 #1 H6 5 1 5 0 109.730 0.894 0.001 0.000 0.115 H6 C1 #1 H5 5 1 5 0 109.730 0.894 0.001 0.000 0.115 H5 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027 N1 C1 #1 H5 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358 H6 C1 #1 N1 5 1 8 0 109.035 -1.262 0.001 0.000 0.027 N1 C1 #1 H6 8 1 5 0 109.035 -1.262 0.020 -0.023 0.358 C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.037 0.101 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 0 124.633 0.223 0.037 0.003 0.154 O6 C2 #2 C1 7 3 1 0 124.633 0.223 0.001 0.001 0.856 O5 C2 #2 O6 6 3 7 0 122.408 -2.017 -0.001 0.004 0.494 O6 C2 #2 O5 7 3 6 0 122.408 -2.017 0.001 -0.003 0.578 C1 N1 #8 H1 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309 H1 N1 #8 C1 23 8 1 0 107.948 -1.114 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 0 103.024 -2.974 0.005 -0.007 0.190 H3 N1 #8 H1 23 8 23 0 103.024 -2.974 0.005 -0.007 0.190 C2 O5 #9 H7 3 6 24 0 113.957 2.009 -0.001 -0.002 0.215 H7 O5 #9 C2 24 6 3 0 113.957 2.009 -0.005 -0.002 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2444 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- 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 62.843 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 60.321 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 0.000 -1.711 -1.166 5.078 -0.545 C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.364 -0.196 0.000 -0.300 0.500 C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.363 -0.196 0.000 -0.300 0.500 H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.742 -0.463 -0.152 -0.440 0.357 H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.469 0.002 -0.152 -0.440 0.357 H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.469 0.002 -0.152 -0.440 0.357 H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.742 -0.463 -0.152 -0.440 0.357 H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.771 -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 59.772 -0.466 0.000 -0.624 0.330 H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.229 -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 -180.000 0.000 0.000 0.400 0.300 N1 C1 #1 C2 #2 O6 8 1 3 7 0 -0.001 0.400 0.000 0.400 0.400 TOTAL TORSION STRAIN ENERGY = -4.7134 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.688 2.786 6.390 -3.603 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 0.137 -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 0.137 -0.114 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 42.925 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 2.444 -1.013 49.596 3.805 0.067 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # obey Enter the name of the file to be OBEYed: # ../ENERGY.OBY OBEY FILE: ../ENERGY.OBY OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.18011 Bond Stretching 1.56387 Angle Bending 6.83749 Out-of-Plane Bending 0.22430 Stretch-Bend 0.52776 Bond Torsion Rotatable Bonds 1.71172 Ring Bonds 0.00000 Total Torsion 1.71172 Nonbonded vdW Repulsion 22.39323 vdW Attraction -12.61439 Net vdW 9.77884 Electrostatic 45.53613 RMS gradient = 3.88E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.983 0.972 0.011 0.072 7.794 O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.374 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 0.347 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 = 1.5639 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 103.387 106.503 -3.116 0.172 0.793 C3 O4 #4 H4 1 6 21 0 102.115 106.503 -4.388 0.345 0.793 O1 C1 #7 O2 6 3 7 0 118.208 124.425 -6.217 1.021 1.155 O1 C1 #7 C2 6 3 1 0 113.158 109.716 3.442 0.264 1.043 O2 C1 #7 C2 7 3 1 0 128.502 124.410 4.092 0.334 0.938 O3 C2 #8 C1 6 1 3 0 111.832 104.112 7.720 0.653 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 0 106.125 108.577 -2.452 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 0 110.636 110.549 0.087 0.000 0.636 O4 C3 #9 C2 6 1 1 0 112.679 108.133 4.546 0.435 0.992 O4 C3 #9 C4 6 1 41 0 108.503 106.467 2.036 0.119 1.333 O4 C3 #9 H2 6 1 5 0 106.427 108.577 -2.150 0.080 0.781 C2 C3 #9 C4 1 1 41 0 111.159 98.422 12.737 1.069 0.330 C2 C3 #9 H2 1 1 5 0 110.663 110.549 0.114 0.000 0.636 C4 C3 #9 H2 41 1 5 0 107.144 108.904 -1.760 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 = 6.8375 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 103.387 -3.116 0.015 -0.030 0.256 H3 O3 #3 C2 21 6 1 0 103.387 -3.116 0.011 -0.013 0.143 C3 O4 #4 H4 1 6 21 0 102.115 -4.388 0.033 -0.094 0.256 H4 O4 #4 C3 21 6 1 0 102.115 -4.388 0.015 -0.023 0.143 O1 C1 #7 O2 6 3 7 0 118.208 -6.217 0.001 -0.008 0.494 O2 C1 #7 O1 7 3 6 0 118.208 -6.217 0.001 -0.012 0.578 O1 C1 #7 C2 6 3 1 0 113.158 3.442 0.001 0.007 0.732 C2 C1 #7 O1 1 3 6 0 113.158 3.442 0.035 0.103 0.338 O2 C1 #7 C2 7 3 1 0 128.502 4.092 0.001 0.012 0.856 C2 C1 #7 O2 1 3 7 0 128.502 4.092 0.035 0.056 0.154 O3 C2 #8 C1 6 1 3 0 111.832 7.720 0.015 0.131 0.456 C1 C2 #8 O3 3 1 6 0 111.832 7.720 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 0 106.125 -2.452 0.015 -0.040 0.436 H1 C2 #8 O3 5 1 6 0 106.125 -2.452 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 0 110.636 0.087 0.021 0.001 0.227 H1 C2 #8 C3 5 1 1 0 110.636 0.087 0.005 0.000 0.070 O4 C3 #9 C2 6 1 1 0 112.679 4.546 0.033 0.158 0.417 C2 C3 #9 O4 1 1 6 0 112.679 4.546 0.021 0.042 0.173 O4 C3 #9 C4 6 1 41 0 108.503 2.036 0.033 0.051 0.300 C4 C3 #9 O4 41 1 6 0 108.503 2.036 0.039 0.060 0.300 O4 C3 #9 H2 6 1 5 0 106.427 -2.150 0.033 -0.078 0.436 H2 C3 #9 O4 5 1 6 0 106.427 -2.150 0.003 0.000 0.013 C2 C3 #9 C4 1 1 41 0 111.159 12.737 0.021 0.082 0.122 C4 C3 #9 C2 41 1 1 0 111.159 12.737 0.039 0.063 0.051 C2 C3 #9 H2 1 1 5 0 110.663 0.114 0.021 0.001 0.227 H2 C3 #9 C2 5 1 1 0 110.663 0.114 0.003 0.000 0.070 C4 C3 #9 H2 41 1 5 0 107.144 -1.760 0.039 -0.020 0.118 H2 C3 #9 C4 5 1 41 0 107.144 -1.760 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 = 0.5278 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -3.505 0.038 0.141 O1 C1 C2 O2 #2 6 3 1 7 3.359 0.035 0.141 O2 C1 C2 O1 #1 7 3 1 6 -3.947 0.048 0.141 O5 C4 O6 C3 #9 32 41 32 1 3.296 0.042 0.178 O5 C4 C3 O6 #6 32 41 1 32 -2.836 0.031 0.178 O6 C4 C3 O5 #5 32 41 1 32 2.751 0.030 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2243 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 58.448 -0.331 -0.117 -0.333 0.202 O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.120 -0.478 0.000 -0.624 0.330 O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.584 1.660 1.662 6.152 -0.058 O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.382 -0.534 -0.395 0.730 -0.139 O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.845 0.580 0.825 0.139 0.325 O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.586 -0.669 0.659 -1.407 0.308 O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.271 1.417 0.408 1.397 0.961 O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.773 0.000 0.000 0.000 0.300 O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.706 0.002 -0.654 1.072 0.279 O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.061 -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 -39.741 0.245 0.000 0.600 0.000 O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.736 0.061 0.000 1.263 0.000 O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.286 -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 74.798 -0.015 0.000 0.000 -0.106 C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.352 -0.006 -1.652 -1.660 0.283 C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.895 0.003 0.000 0.000 0.300 C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.962 -0.157 -0.256 0.058 0.000 C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.229 0.003 -1.166 5.078 -0.545 C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.726 0.220 0.000 0.270 0.237 C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.135 0.199 0.000 0.270 0.237 C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.195 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 61.731 0.226 0.596 -0.276 0.346 H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.485 -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 = 1.7117 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.027 9.779 22.393 -12.614 45.536 1.712 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 41.432 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 38.057 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 49.900 3.590 0.076 O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.234 3.590 0.076 C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.775 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 2.014 3.251 -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 3.255 -0.033 0.039 -0.071 19.861 3.299 0.033 H3 #13 C3 #9 2.555 0.297 0.628 -0.332 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 -57.937 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 -32.422 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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.73262 Bond Stretching 2.42570 Angle Bending 9.35484 Out-of-Plane Bending 0.96178 Stretch-Bend 0.97863 Bond Torsion Rotatable Bonds 7.52392 Ring Bonds 0.22420 Total Torsion 7.74812 Nonbonded vdW Repulsion 49.73247 vdW Attraction -23.37900 Net vdW 26.35347 Electrostatic -66.55516 RMS gradient = 1.76E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.001 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 0.270 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 0.261 5.737 C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.307 5.573 N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.247 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 0.000 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 = 2.4257 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 122.118 122.710 -0.592 0.008 0.996 C2 N1 #1 H1 37 58 36 0 120.599 118.713 1.886 0.050 0.650 C81 N1 #1 H1 37 58 36 0 117.240 118.713 -1.473 0.031 0.650 N1 C2 #2 N2 58 37 40 0 118.974 119.417 -0.443 0.005 1.103 N1 C2 #2 N3 58 37 38 0 122.959 128.362 -5.403 0.650 0.979 N2 C2 #2 N3 40 37 38 0 118.054 123.755 -5.701 0.759 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 0 110.328 110.288 0.040 0.000 0.662 H21 N2 #3 H22 28 40 28 0 112.985 109.160 3.825 0.175 0.560 C2 N3 #4 C4 37 38 37 0 116.506 115.406 1.100 0.029 1.085 N3 C4 #5 N4 38 37 40 0 115.497 123.755 -8.258 1.619 1.024 N3 C4 #5 C41 38 37 37 0 123.865 126.139 -2.274 0.069 0.596 N4 C4 #5 C41 40 37 37 0 120.455 121.633 -1.178 0.032 1.045 C4 N4 #6 H41 37 40 28 0 113.132 110.288 2.844 0.115 0.662 C4 N4 #6 H42 37 40 28 0 114.294 110.288 4.006 0.226 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 0 123.841 126.139 -2.298 0.070 0.596 C4 C41 #7 C81 37 37 37 0 115.383 119.977 -4.594 0.319 0.669 N5 C41 #7 C81 38 37 37 0 120.770 126.139 -5.369 0.391 0.596 C41 N5 #8 C6 37 38 37 0 118.194 115.406 2.788 0.181 1.085 N5 C6 #9 C61 38 37 1 0 116.708 118.432 -1.724 0.065 0.992 N5 C6 #9 C7 38 37 37 0 120.890 126.139 -5.249 0.373 0.596 C61 C6 #9 C7 1 37 37 0 122.402 120.419 1.983 0.068 0.803 C6 C61 #10 H61 37 1 5 0 110.432 109.491 0.941 0.012 0.627 C6 C61 #10 H62 37 1 5 0 110.698 109.491 1.207 0.020 0.627 C6 C61 #10 H63 37 1 5 0 110.433 109.491 0.942 0.012 0.627 H61 C61 #10 H62 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 H61 C61 #10 H63 5 1 5 0 109.480 108.836 0.644 0.005 0.516 H62 C61 #10 H63 5 1 5 0 107.859 108.836 -0.977 0.011 0.516 C6 C7 #11 C71 37 37 1 0 121.920 120.419 1.501 0.039 0.803 C6 C7 #11 N8 37 37 38 0 121.359 126.139 -4.780 0.309 0.596 C71 C7 #11 N8 1 37 38 0 116.721 118.432 -1.711 0.064 0.992 C7 C71 #12 H71 37 1 5 0 110.655 109.491 1.164 0.018 0.627 C7 C71 #12 H72 37 1 5 0 110.439 109.491 0.948 0.012 0.627 C7 C71 #12 H73 37 1 5 0 110.439 109.491 0.948 0.012 0.627 H71 C71 #12 H72 5 1 5 0 107.859 108.836 -0.977 0.011 0.516 H71 C71 #12 H73 5 1 5 0 107.862 108.836 -0.974 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 0 117.616 115.406 2.210 0.114 1.085 N1 C81 #14 C41 58 37 37 0 119.167 120.052 -0.885 0.018 1.014 N1 C81 #14 N8 58 37 38 0 119.665 128.362 -8.697 1.722 0.979 C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596 TOTAL ANGLE STRAIN ENERGY = 9.3548 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C81 37 58 37 0 122.118 -0.592 -0.005 0.002 0.300 C81 N1 #1 C2 37 58 37 0 122.118 -0.592 0.009 -0.004 0.300 C2 N1 #1 H1 37 58 36 0 120.599 1.886 -0.005 -0.008 0.300 H1 N1 #1 C2 36 58 37 0 120.599 1.886 -0.009 -0.004 0.100 C81 N1 #1 H1 37 58 36 0 117.240 -1.473 0.009 -0.010 0.300 H1 N1 #1 C81 36 58 37 0 117.240 -1.473 -0.009 0.003 0.100 N1 C2 #2 N2 58 37 40 0 118.974 -0.443 -0.005 0.002 0.300 N2 C2 #2 N1 40 37 58 0 118.974 -0.443 -0.022 0.007 0.300 N1 C2 #2 N3 58 37 38 0 122.959 -5.403 -0.005 0.022 0.300 N3 C2 #2 N1 38 37 58 0 122.959 -5.403 0.001 -0.005 0.300 N2 C2 #2 N3 40 37 38 0 118.054 -5.701 -0.022 0.094 0.300 N3 C2 #2 N2 38 37 40 0 118.054 -5.701 0.001 -0.005 0.300 C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.207 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 0 110.328 0.040 -0.022 -0.001 0.423 H22 N2 #3 C2 28 40 37 0 110.328 0.040 0.003 0.000 0.186 H21 N2 #3 H22 28 40 28 0 112.985 3.825 -0.006 -0.005 0.094 H22 N2 #3 H21 28 40 28 0 112.985 3.825 0.003 0.002 0.094 C2 N3 #4 C4 37 38 37 0 116.506 1.100 0.001 -0.001 -0.342 C4 N3 #4 C2 37 38 37 0 116.506 1.100 0.014 -0.013 -0.342 N3 C4 #5 N4 38 37 40 0 115.497 -8.258 0.014 -0.085 0.300 N4 C4 #5 N3 40 37 38 0 115.497 -8.258 -0.005 0.031 0.300 N3 C4 #5 C41 38 37 37 0 123.865 -2.274 0.014 0.036 -0.466 C41 C4 #5 N3 37 37 38 0 123.865 -2.274 0.027 0.065 -0.424 N4 C4 #5 C41 40 37 37 0 120.455 -1.178 -0.005 0.013 0.901 C41 C4 #5 N4 37 37 40 0 120.455 -1.178 0.027 -0.034 0.429 C4 N4 #6 H41 37 40 28 0 113.132 2.844 -0.005 -0.015 0.423 H41 N4 #6 C4 28 40 37 0 113.132 2.844 -0.003 -0.004 0.186 C4 N4 #6 H42 37 40 28 0 114.294 4.006 -0.005 -0.021 0.423 H42 N4 #6 C4 28 40 37 0 114.294 4.006 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 0 123.841 -2.298 0.027 0.065 -0.424 N5 C41 #7 C4 38 37 37 0 123.841 -2.298 0.026 0.069 -0.466 C4 C41 #7 C81 37 37 37 0 115.383 -4.594 0.027 0.126 -0.411 C81 C41 #7 C4 37 37 37 0 115.383 -4.594 0.028 0.135 -0.411 N5 C41 #7 C81 38 37 37 0 120.770 -5.369 0.026 0.162 -0.466 C81 C41 #7 N5 37 37 38 0 120.770 -5.369 0.028 0.163 -0.424 C41 N5 #8 C6 37 38 37 0 118.194 2.788 0.026 -0.062 -0.342 C6 N5 #8 C41 37 38 37 0 118.194 2.788 0.025 -0.060 -0.342 N5 C6 #9 C61 38 37 1 0 116.708 -1.724 0.025 -0.033 0.300 C61 C6 #9 N5 1 37 38 0 116.708 -1.724 0.014 -0.018 0.300 N5 C6 #9 C7 38 37 37 0 120.890 -5.249 0.025 0.154 -0.466 C7 C6 #9 N5 37 37 38 0 120.890 -5.249 0.020 0.113 -0.424 C61 C6 #9 C7 1 37 37 0 122.402 1.983 0.014 0.034 0.485 C7 C6 #9 C61 37 37 1 0 122.402 1.983 0.020 0.031 0.311 C6 C61 #10 H61 37 1 5 0 110.432 0.941 0.014 0.009 0.287 H61 C61 #10 C6 5 1 37 0 110.432 0.941 0.001 0.000 0.074 C6 C61 #10 H62 37 1 5 0 110.698 1.207 0.014 0.012 0.287 H62 C61 #10 C6 5 1 37 0 110.698 1.207 0.002 0.000 0.074 C6 C61 #10 H63 37 1 5 0 110.433 0.942 0.014 0.010 0.287 H63 C61 #10 C6 5 1 37 0 110.433 0.942 0.001 0.000 0.074 H61 C61 #10 H62 5 1 5 0 107.863 -0.973 0.001 0.000 0.115 H62 C61 #10 H61 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115 H61 C61 #10 H63 5 1 5 0 109.480 0.644 0.001 0.000 0.115 H63 C61 #10 H61 5 1 5 0 109.480 0.644 0.001 0.000 0.115 H62 C61 #10 H63 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115 H63 C61 #10 H62 5 1 5 0 107.859 -0.977 0.001 0.000 0.115 C6 C7 #11 C71 37 37 1 0 121.920 1.501 0.020 0.024 0.311 C71 C7 #11 C6 1 37 37 0 121.920 1.501 0.015 0.027 0.485 C6 C7 #11 N8 37 37 38 0 121.359 -4.780 0.020 0.103 -0.424 N8 C7 #11 C6 38 37 37 0 121.359 -4.780 0.030 0.166 -0.466 C71 C7 #11 N8 1 37 38 0 116.721 -1.711 0.015 -0.019 0.300 N8 C7 #11 C71 38 37 1 0 116.721 -1.711 0.030 -0.038 0.300 C7 C71 #12 H71 37 1 5 0 110.655 1.164 0.015 0.013 0.287 H71 C71 #12 C7 5 1 37 0 110.655 1.164 0.002 0.000 0.074 C7 C71 #12 H72 37 1 5 0 110.439 0.948 0.015 0.010 0.287 H72 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074 C7 C71 #12 H73 37 1 5 0 110.439 0.948 0.015 0.010 0.287 H73 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074 H71 C71 #12 H72 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115 H72 C71 #12 H71 5 1 5 0 107.859 -0.977 0.001 0.000 0.115 H71 C71 #12 H73 5 1 5 0 107.862 -0.974 0.002 -0.001 0.115 H73 C71 #12 H71 5 1 5 0 107.862 -0.974 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 0 117.616 2.210 0.030 -0.056 -0.342 C81 N8 #13 C7 37 38 37 0 117.616 2.210 0.025 -0.048 -0.342 N1 C81 #14 C41 58 37 37 0 119.167 -0.885 0.009 -0.006 0.300 C41 C81 #14 N1 37 37 58 0 119.167 -0.885 0.028 -0.019 0.300 N1 C81 #14 N8 58 37 38 0 119.665 -8.697 0.009 -0.059 0.300 N8 C81 #14 N1 38 37 58 0 119.665 -8.697 0.025 -0.166 0.300 C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.151 -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 = 0.9786 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.099 0.002 0.025 C2 N1 H1 C81 #14 37 58 36 37 2.065 0.002 0.025 C81 N1 H1 C2 #2 37 58 36 37 -1.999 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 1.132 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 43.217 0.164 0.004 C2 N2 H22 H21 #16 37 40 28 28 -39.633 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 4.080 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 4.273 0.014 0.035 C4 N4 H41 H42 #19 37 40 28 28 -41.668 0.152 0.004 C4 N4 H42 H41 #18 37 40 28 28 42.125 0.156 0.004 H41 N4 H42 C4 #5 28 40 28 37 -42.134 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 0.669 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 -0.114 0.000 0.035 N1 C81 N8 C41 #7 58 37 38 37 0.114 0.000 0.035 C41 C81 N8 N1 #1 37 37 38 58 -0.116 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9618 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -40.602 1.694 0.000 4.000 0.000 N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.695 0.048 0.000 4.000 0.000 N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.404 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.375 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.596 0.000 0.000 7.000 0.000 N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.983 0.000 0.000 7.000 0.000 C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.283 0.000 0.000 6.000 0.000 C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.586 0.000 0.000 6.000 0.000 C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.800 0.058 0.000 7.000 0.000 C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.284 0.000 0.000 7.000 0.000 N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.834 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 0 179.122 0.002 0.000 7.000 0.000 N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.128 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 0 140.628 1.610 0.000 4.000 0.000 N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.535 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 0 144.248 1.366 0.000 4.000 0.000 N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.288 0.001 0.000 7.000 0.000 N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.094 0.000 0.000 7.000 0.000 C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.722 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 5.860 0.073 0.000 7.000 0.000 N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.947 0.054 0.000 7.000 0.000 C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.651 0.126 0.715 2.628 3.355 C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.487 2.539 0.715 2.628 3.355 C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.564 0.000 0.000 7.000 0.000 C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.459 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 -0.151 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 0 119.335 0.200 0.000 0.000 0.200 N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.049 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 0.043 0.000 0.000 7.000 0.000 C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.570 0.001 0.000 7.000 0.000 C6 C7 #11 C71 #12 H71 37 37 1 5 0 179.998 0.000 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.640 -0.319 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.642 -0.319 0.000 -0.420 0.391 C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.263 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.052 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.982 0.000 0.000 7.000 0.000 C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.641 -0.319 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.974 0.000 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.594 -0.319 0.000 -0.420 0.391 C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.770 0.000 0.000 7.000 0.000 N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.031 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 1.947 0.007 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.7481 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.678 26.353 49.732 -23.379 -66.555 7.524 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 5.068 7.253 -2.185 21.468 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 47.645 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 -2.060 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 5.447 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 1.692 -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 2.059 -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 -40.516 4.055 0.068 C81 #14 C6 #9 2.718 5.151 7.360 -2.209 10.052 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 -39.803 2.602 0.017 H1 #15 C4 #5 3.664 -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 2.486 -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 0.628 -0.324 11.478 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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -207.43598 Bond Stretching 4.94200 Angle Bending 10.43857 Out-of-Plane Bending 2.26718 Stretch-Bend 0.25072 Bond Torsion Rotatable Bonds -2.46749 Ring Bonds 0.00000 Total Torsion -2.46749 Nonbonded vdW Repulsion 50.73977 vdW Attraction -29.11016 Net vdW 21.62961 Electrostatic -244.49658 RMS gradient = 2.34E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.495 3.830 C1 #1 O1 #25 41 32 0 1.281 1.261 0.020 0.283 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 0.547 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 0.006 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 0.700 4.137 C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.876 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 0.109 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 0.151 6.490 H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.082 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 0 115.498 114.689 0.809 0.017 1.209 C2 C1 #1 O3 1 41 32 0 117.768 114.689 3.079 0.246 1.209 O1 C1 #1 O3 32 41 32 0 126.022 130.600 -4.578 0.560 1.181 C1 C2 #2 C3 41 1 1 0 110.957 98.422 12.535 1.037 0.330 C1 C2 #2 H3 41 1 5 0 107.850 108.904 -1.054 0.013 0.525 C1 C2 #2 N1 41 1 8 0 110.183 103.868 6.315 1.031 1.234 C3 C2 #2 H3 1 1 5 0 108.681 110.549 -1.868 0.049 0.636 C3 C2 #2 N1 1 1 8 0 111.252 108.290 2.962 0.146 0.777 H3 C2 #2 N1 5 1 8 0 107.791 110.297 -2.506 0.091 0.653 C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.412 1.243 0.851 C2 C3 #3 H6 1 1 5 0 109.543 110.549 -1.006 0.014 0.636 C2 C3 #3 H7 1 1 5 0 106.780 110.549 -3.769 0.203 0.636 C4 C3 #3 H6 1 1 5 0 109.261 110.549 -1.288 0.023 0.636 C4 C3 #3 H7 1 1 5 0 106.851 110.549 -3.698 0.196 0.636 H6 C3 #3 H7 5 1 5 0 105.637 108.836 -3.199 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 0 106.951 110.549 -3.598 0.185 0.636 C3 C4 #4 H10 1 1 5 0 111.253 110.549 0.704 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 0 110.194 110.549 -0.355 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 0 109.483 110.549 -1.066 0.016 0.636 C4 C5 #5 H13 1 1 5 0 109.273 110.549 -1.276 0.023 0.636 C4 C5 #5 N3 1 1 56 0 111.822 110.371 1.451 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 0 110.057 108.223 1.834 0.059 0.814 H13 C5 #5 N3 5 1 56 0 107.269 108.223 -0.954 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 0 119.005 120.010 -1.005 0.030 1.342 N3 C6 #6 N4 56 57 56 0 119.054 120.010 -0.956 0.027 1.342 C2 N1 #21 H1 1 8 23 0 105.075 109.062 -3.987 0.273 0.763 C2 N1 #21 H4 1 8 23 0 106.625 109.062 -2.437 0.101 0.763 H1 N1 #21 H4 23 8 23 0 101.552 105.998 -4.446 0.266 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 0 120.208 120.649 -0.441 0.003 0.646 H15 N2 #22 H16 36 56 36 0 119.384 117.534 1.850 0.033 0.450 C5 N3 #23 C6 1 56 57 0 126.887 119.267 7.620 0.933 0.774 C5 N3 #23 H14 1 56 36 0 118.261 123.585 -5.324 0.304 0.472 C6 N3 #23 H14 57 56 36 0 111.089 120.649 -9.560 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 0 123.010 120.649 2.361 0.078 0.646 H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.019 0.450 TOTAL ANGLE STRAIN ENERGY = 10.4386 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 115.498 0.809 0.044 0.045 0.503 O1 C1 #1 C2 32 41 1 0 115.498 0.809 0.020 0.039 0.943 C2 C1 #1 O3 1 41 32 0 117.768 3.079 0.044 0.172 0.503 O3 C1 #1 C2 32 41 1 0 117.768 3.079 -0.002 -0.016 0.943 O1 C1 #1 O3 32 41 32 0 126.022 -4.578 0.020 -0.154 0.652 O3 C1 #1 O1 32 41 32 0 126.022 -4.578 -0.002 0.017 0.652 C1 C2 #2 C3 41 1 1 0 110.957 12.535 0.044 0.071 0.051 C3 C2 #2 C1 1 1 41 0 110.957 12.535 0.031 0.118 0.122 C1 C2 #2 H3 41 1 5 0 107.850 -1.054 0.044 -0.014 0.118 H3 C2 #2 C1 5 1 41 0 107.850 -1.054 0.004 -0.001 0.093 C1 C2 #2 N1 41 1 8 0 110.183 6.315 0.044 0.211 0.300 N1 C2 #2 C1 8 1 41 0 110.183 6.315 0.040 0.191 0.300 C3 C2 #2 H3 1 1 5 0 108.681 -1.868 0.031 -0.033 0.227 H3 C2 #2 C3 5 1 1 0 108.681 -1.868 0.004 -0.001 0.070 C3 C2 #2 N1 1 1 8 0 111.252 2.962 0.031 0.031 0.136 N1 C2 #2 C3 8 1 1 0 111.252 2.962 0.040 0.084 0.282 H3 C2 #2 N1 5 1 8 0 107.791 -2.506 0.004 -0.001 0.027 N1 C2 #2 H3 8 1 5 0 107.791 -2.506 0.040 -0.091 0.358 C2 C3 #3 C4 1 1 1 0 118.020 8.412 0.031 0.133 0.206 C4 C3 #3 C2 1 1 1 0 118.020 8.412 0.036 0.157 0.206 C2 C3 #3 H6 1 1 5 0 109.543 -1.006 0.031 -0.018 0.227 H6 C3 #3 C2 5 1 1 0 109.543 -1.006 0.004 -0.001 0.070 C2 C3 #3 H7 1 1 5 0 106.780 -3.769 0.031 -0.066 0.227 H7 C3 #3 C2 5 1 1 0 106.780 -3.769 0.006 -0.004 0.070 C4 C3 #3 H6 1 1 5 0 109.261 -1.288 0.036 -0.026 0.227 H6 C3 #3 C4 5 1 1 0 109.261 -1.288 0.004 -0.001 0.070 C4 C3 #3 H7 1 1 5 0 106.851 -3.698 0.036 -0.076 0.227 H7 C3 #3 C4 5 1 1 0 106.851 -3.698 0.006 -0.004 0.070 H6 C3 #3 H7 5 1 5 0 105.637 -3.199 0.004 -0.004 0.115 H7 C3 #3 H6 5 1 5 0 105.637 -3.199 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 0 106.951 -3.598 0.036 -0.074 0.227 H9 C4 #4 C3 5 1 1 0 106.951 -3.598 0.005 -0.003 0.070 C3 C4 #4 H10 1 1 5 0 111.253 0.704 0.036 0.014 0.227 H10 C4 #4 C3 5 1 1 0 111.253 0.704 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 0 110.194 -0.355 0.026 -0.005 0.227 H10 C4 #4 C5 5 1 1 0 110.194 -0.355 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 0 109.483 -1.066 0.026 -0.016 0.227 H12 C5 #5 C4 5 1 1 0 109.483 -1.066 0.002 0.000 0.070 C4 C5 #5 H13 1 1 5 0 109.273 -1.276 0.026 -0.019 0.227 H13 C5 #5 C4 5 1 1 0 109.273 -1.276 0.002 0.000 0.070 C4 C5 #5 N3 1 1 56 0 111.822 1.451 0.026 0.024 0.262 N3 C5 #5 C4 56 1 1 0 111.822 1.451 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 0 110.057 1.834 0.002 0.000 0.031 N3 C5 #5 H12 56 1 5 0 110.057 1.834 0.004 0.008 0.384 H13 C5 #5 N3 5 1 56 0 107.269 -0.954 0.002 0.000 0.031 N3 C5 #5 H13 56 1 5 0 107.269 -0.954 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 0 119.005 -1.005 -0.046 0.050 0.431 N4 C6 #6 N2 56 57 56 0 119.005 -1.005 -0.051 0.056 0.431 N3 C6 #6 N4 56 57 56 0 119.054 -0.956 -0.046 0.048 0.431 N4 C6 #6 N3 56 57 56 0 119.054 -0.956 -0.051 0.053 0.431 C2 N1 #21 H1 1 8 23 0 105.075 -3.987 0.040 -0.124 0.309 H1 N1 #21 C2 23 8 1 0 105.075 -3.987 0.010 -0.014 0.135 C2 N1 #21 H4 1 8 23 0 106.625 -2.437 0.040 -0.076 0.309 H4 N1 #21 C2 23 8 1 0 106.625 -2.437 0.004 -0.003 0.135 H1 N1 #21 H4 23 8 23 0 101.552 -4.446 0.010 -0.021 0.190 H4 N1 #21 H1 23 8 23 0 101.552 -4.446 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 0 120.208 -0.441 -0.046 0.003 0.068 H16 N2 #22 C6 36 56 57 0 120.208 -0.441 -0.010 0.001 0.108 H15 N2 #22 H16 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101 H16 N2 #22 H15 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101 C5 N3 #23 C6 1 56 57 0 126.887 7.620 0.004 0.002 0.026 C6 N3 #23 C5 57 56 1 0 126.887 7.620 -0.046 -0.342 0.386 C5 N3 #23 H14 1 56 36 0 118.261 -5.324 0.004 -0.012 0.211 H14 N3 #23 C5 36 56 1 0 118.261 -5.324 0.015 0.008 -0.040 C6 N3 #23 H14 57 56 36 0 111.089 -9.560 -0.046 0.076 0.068 H14 N3 #23 C6 36 56 57 0 111.089 -9.560 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 0 123.010 2.361 -0.051 -0.021 0.068 H18 N4 #24 C6 36 56 57 0 123.010 2.361 -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 = 0.2507 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 8.960 0.313 0.178 N2 C6 N3 N4 #24 56 57 56 56 1.074 0.004 0.158 N2 C6 N4 N3 #23 56 57 56 56 -1.042 0.004 0.158 N3 C6 N4 N2 #22 56 57 56 56 1.043 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 -67.228 0.000 0.000 H1 N1 H4 C2 #2 23 8 23 1 64.393 0.000 0.000 C6 N2 H15 H16 #18 57 56 36 36 4.567 0.009 0.020 C6 N2 H16 H15 #17 57 56 36 36 -4.568 0.009 0.020 H15 N2 H16 C6 #6 36 56 36 57 4.530 0.009 0.020 C5 N3 C6 H14 #16 1 56 57 36 20.917 0.192 0.020 C5 N3 H14 C6 #6 1 56 36 57 -18.917 0.157 0.020 C6 N3 H14 C5 #5 57 56 36 1 17.821 0.139 0.020 C6 N4 H17 H18 #20 57 56 36 36 -25.336 0.281 0.020 C6 N4 H18 H17 #19 57 56 36 36 27.842 0.340 0.020 H17 N4 H18 C6 #6 36 56 36 57 -25.865 0.293 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2672 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -67.621 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 0 172.151 -0.006 0.000 0.000 -0.141 C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.506 0.095 0.000 -0.300 0.500 C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.764 -0.220 0.000 -0.300 0.500 C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.213 0.900 0.103 0.681 0.332 C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.657 0.017 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.966 0.452 0.639 -0.630 0.264 C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.843 1.226 0.000 1.263 0.000 C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.083 1.130 0.000 1.263 0.000 C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.986 0.238 -0.428 0.323 0.280 C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.744 0.064 -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 0 167.540 0.005 0.639 -0.630 0.264 C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.854 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 55.429 -1.160 -1.420 -0.092 1.101 C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.376 -0.084 -0.870 0.775 -0.406 C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.712 0.887 0.875 0.668 -0.015 C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.756 0.456 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.596 0.017 0.639 -0.630 0.264 C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.713 0.662 0.000 6.886 -0.161 C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.516 0.657 0.000 6.886 -0.161 C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.461 0.477 0.952 -0.715 -0.483 C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.835 -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 -141.232 -0.076 0.000 0.000 -0.106 H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.842 -0.010 0.000 0.000 -0.106 H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.212 -0.831 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.727 -0.666 0.284 -1.386 0.314 H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.684 -0.293 -0.152 -0.440 0.357 H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.738 0.000 -0.744 -1.235 0.337 H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.373 -1.105 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.936 -0.061 0.284 -1.386 0.314 H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.799 -1.536 -0.744 -1.235 0.337 H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.466 0.030 0.284 -1.386 0.314 H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.225 -1.105 0.284 -1.386 0.314 H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.948 -1.012 0.284 -1.386 0.314 H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.202 -0.535 0.284 -1.386 0.314 H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.808 0.032 0.000 0.000 0.324 H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.112 -0.004 0.284 -1.386 0.314 H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.738 -0.945 0.284 -1.386 0.314 H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.867 0.011 0.000 0.000 0.324 H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.627 -0.757 -0.958 -0.629 -0.372 H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.077 -1.252 -0.958 -0.629 -0.372 H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.215 0.012 0.000 4.688 0.107 H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.013 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 -179.740 0.000 0.000 4.688 0.107 H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.682 0.028 0.000 4.688 0.107 H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.547 0.149 0.000 4.688 0.107 H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.535 0.493 0.000 4.688 0.107 H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.657 0.612 0.000 4.688 0.107 H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.219 0.306 0.000 4.688 0.107 H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.974 0.180 0.000 4.688 0.107 N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.821 0.098 0.000 0.600 0.000 N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.253 0.039 0.000 0.600 0.000 TOTAL TORSION STRAIN ENERGY = -2.4675 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -225.334 21.630 50.740 -29.110 -244.497 -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 32.515 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 3.070 -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 3.037 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 2.583 0.251 0.560 -0.309 0.000 3.276 0.033 H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.776 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 0.490 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 27.992 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 1.457 -0.735 -26.331 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 -28.901 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 -21.212 3.819 0.068 N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.869 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 -42.337 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 -121.064 3.767 0.070 O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.256 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 4.031 -1.439 81.178 3.850 0.070 O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.211 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 -1.228 107.744 3.650 0.074 O3 #26 C3 #3 3.084 0.309 0.841 -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 -114.112 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 60.103 3.850 0.070 O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.129 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 3.028 0.217 0.717 -0.499 93.874 3.650 0.074 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 278.92570 Bond Stretching 5.21493 Angle Bending 10.66153 Out-of-Plane Bending 0.00000 Stretch-Bend 3.19892 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 4.47410 vdW Attraction -2.29169 Net vdW 2.18242 Electrostatic 257.66791 RMS gradient = 8.26E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 3.911 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 = 5.2149 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 126.277 130.600 -4.323 0.499 1.181 O1 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401 O2 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401 C1 C1F #4 O1F 41 41 32 0 116.862 107.694 9.168 2.416 1.401 C1 C1F #4 O2F 41 41 32 0 116.862 107.694 9.168 2.416 1.401 O1F C1F #4 O2F 32 41 32 0 126.277 130.600 -4.323 0.499 1.181 TOTAL ANGLE STRAIN ENERGY = 10.6615 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 126.277 -4.323 0.022 -0.156 0.652 O2 C1 #3 O1 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652 O1 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300 C1F C1 #3 O1 41 41 32 0 116.862 9.168 0.116 0.804 0.300 O2 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300 C1F C1 #3 O2 41 41 32 0 116.862 9.168 0.116 0.804 0.300 C1 C1F #4 O1F 41 41 32 0 116.862 9.168 0.116 0.804 0.300 O1F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300 C1 C1F #4 O2F 41 41 32 0 116.862 9.168 0.116 0.804 0.300 O2F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300 O1F C1F #4 O2F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652 O2F C1F #4 O1F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 3.1989 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 259.850 2.182 4.474 -2.292 257.668 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1F #5 O1 #1 2.719 1.167 2.141 -0.974 72.861 3.620 0.076 O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076 O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076 O2F #6 O2 #2 2.719 1.167 2.141 -0.974 72.861 3.620 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.55387 Bond Stretching 2.36723 Angle Bending 5.89777 Out-of-Plane Bending 0.02765 Stretch-Bend 0.02119 Bond Torsion Rotatable Bonds -8.47137 Ring Bonds 1.85238 Total Torsion -6.61899 Nonbonded vdW Repulsion 39.90402 vdW Attraction -24.47977 Net vdW 15.42425 Electrostatic -30.67297 RMS gradient = 1.51E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.020 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 0.273 3.298 C2 #9 C3 #10 20 20 0 1.551 1.526 0.025 0.163 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 1.095 1.093 0.002 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 0.188 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 = 2.3672 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 76.976 79.842 -2.866 0.306 1.666 O2 S2 #3 O3 32 18 32 0 122.333 120.924 1.409 0.068 1.569 O2 S2 #3 N1 32 18 43 0 107.079 108.548 -1.469 0.075 1.569 O2 S2 #3 C4 32 18 37 0 108.418 105.280 3.138 0.316 1.497 O3 S2 #3 N1 32 18 43 0 106.197 108.548 -2.351 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 0 125.005 123.768 1.237 0.032 0.961 S2 N1 #7 H1 18 43 28 0 111.259 116.881 -5.622 0.452 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 0 127.988 123.313 4.675 0.510 1.101 S1 C1 #8 C2 15 3 20 4 94.706 91.041 3.665 0.386 1.345 O1 C1 #8 C2 7 3 20 0 137.280 129.492 7.788 0.897 0.713 N1 C2 #9 C1 43 20 3 0 117.802 116.707 1.095 0.025 0.960 N1 C2 #9 C3 43 20 20 0 116.122 116.540 -0.418 0.004 0.964 N1 C2 #9 H2 43 20 5 0 109.232 111.686 -2.454 0.088 0.655 C1 C2 #9 C3 3 20 20 4 89.927 88.961 0.966 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 0 111.633 113.940 -2.307 0.067 0.564 S1 C3 #10 C2 15 20 20 4 91.588 90.483 1.105 0.035 1.324 S1 C3 #10 H31 15 20 5 0 113.401 114.339 -0.938 0.011 0.562 S1 C3 #10 H32 15 20 5 0 114.924 114.339 0.585 0.004 0.562 C2 C3 #10 H31 20 20 5 0 114.381 113.940 0.441 0.002 0.564 C2 C3 #10 H32 20 20 5 0 114.122 113.940 0.182 0.000 0.564 H31 C3 #10 H32 5 20 5 0 107.958 109.107 -1.149 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 0 119.845 113.991 5.854 0.742 1.029 C5 C4 #11 C9 37 37 37 0 120.765 119.977 0.788 0.009 0.669 C4 C5 #12 C6 37 37 37 0 119.478 119.977 -0.499 0.004 0.669 C4 C5 #12 H5 37 37 5 0 120.955 120.571 0.384 0.002 0.563 C6 C5 #12 H5 37 37 5 0 119.567 120.571 -1.004 0.013 0.563 C5 C6 #13 C7 37 37 37 0 119.793 119.977 -0.184 0.000 0.669 C5 C6 #13 H6 37 37 5 0 119.599 120.571 -0.972 0.012 0.563 C7 C6 #13 H6 37 37 5 0 120.608 120.571 0.037 0.000 0.563 BR1 C7 #14 C6 13 37 37 0 119.680 118.117 1.563 0.049 0.917 BR1 C7 #14 C8 13 37 37 0 119.631 118.117 1.514 0.046 0.917 C6 C7 #14 C8 37 37 37 0 120.687 119.977 0.710 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 0 119.666 120.571 -0.905 0.010 0.563 C4 C9 #16 C8 37 37 37 0 119.485 119.977 -0.492 0.004 0.669 C4 C9 #16 H9 37 37 5 0 120.991 120.571 0.420 0.002 0.563 C8 C9 #16 H9 37 37 5 0 119.524 120.571 -1.047 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 76.976 -2.866 -0.026 0.056 0.300 C3 S1 #2 C1 20 15 3 4 76.976 -2.866 -0.007 0.015 0.300 O2 S2 #3 O3 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404 O3 S2 #3 O2 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404 O2 S2 #3 N1 32 18 43 0 107.079 -1.469 -0.005 0.007 0.384 N1 S2 #3 O2 43 18 32 0 107.079 -1.469 -0.030 0.031 0.281 O2 S2 #3 C4 32 18 37 0 108.418 3.138 -0.005 -0.011 0.300 C4 S2 #3 O2 37 18 32 0 108.418 3.138 0.003 0.008 0.300 O3 S2 #3 N1 32 18 43 0 106.197 -2.351 -0.005 0.012 0.384 N1 S2 #3 O3 43 18 32 0 106.197 -2.351 -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 0 125.005 1.237 -0.030 -0.046 0.500 C2 N1 #7 S2 20 43 18 0 125.005 1.237 0.019 0.018 0.300 S2 N1 #7 H1 18 43 28 0 111.259 -5.622 -0.030 0.146 0.350 H1 N1 #7 S2 28 43 18 0 111.259 -5.622 -0.006 0.004 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 0 127.988 4.675 -0.026 -0.153 0.500 O1 C1 #8 S1 7 3 15 0 127.988 4.675 -0.011 -0.039 0.300 S1 C1 #8 C2 15 3 20 4 94.706 3.665 -0.026 -0.120 0.500 C2 C1 #8 S1 20 3 15 4 94.706 3.665 0.035 0.097 0.300 O1 C1 #8 C2 7 3 20 0 137.280 7.788 -0.011 -0.188 0.865 C2 C1 #8 O1 20 3 7 0 137.280 7.788 0.035 -0.124 -0.181 N1 C2 #9 C1 43 20 3 0 117.802 1.095 0.019 0.016 0.300 C1 C2 #9 N1 3 20 43 0 117.802 1.095 0.035 0.029 0.300 N1 C2 #9 C3 43 20 20 0 116.122 -0.418 0.019 -0.006 0.300 C3 C2 #9 N1 20 20 43 0 116.122 -0.418 0.025 -0.008 0.300 N1 C2 #9 H2 43 20 5 0 109.232 -2.454 0.019 -0.035 0.300 H2 C2 #9 N1 5 20 43 0 109.232 -2.454 0.007 -0.004 0.100 C1 C2 #9 C3 3 20 20 4 89.927 0.966 0.035 0.052 0.607 C3 C2 #9 C1 20 20 3 4 89.927 0.966 0.025 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 0 111.633 -2.307 0.025 -0.012 0.079 H2 C2 #9 C3 5 20 20 0 111.633 -2.307 0.007 -0.004 0.101 S1 C3 #10 C2 15 20 20 4 91.588 1.105 -0.007 -0.010 0.500 C2 C3 #10 S1 20 20 15 4 91.588 1.105 0.025 0.021 0.300 S1 C3 #10 H31 15 20 5 0 113.401 -0.938 -0.007 0.006 0.350 H31 C3 #10 S1 5 20 15 0 113.401 -0.938 0.003 0.000 0.050 S1 C3 #10 H32 15 20 5 0 114.924 0.585 -0.007 -0.004 0.350 H32 C3 #10 S1 5 20 15 0 114.924 0.585 0.002 0.000 0.050 C2 C3 #10 H31 20 20 5 0 114.381 0.441 0.025 0.002 0.079 H31 C3 #10 C2 5 20 20 0 114.381 0.441 0.003 0.000 0.101 C2 C3 #10 H32 20 20 5 0 114.122 0.182 0.025 0.001 0.079 H32 C3 #10 C2 5 20 20 0 114.122 0.182 0.002 0.000 0.101 H31 C3 #10 H32 5 20 5 0 107.958 -1.149 0.003 -0.002 0.182 H32 C3 #10 H31 5 20 5 0 107.958 -1.149 0.002 -0.001 0.182 S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.022 0.500 C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.099 0.300 S2 C4 #11 C9 18 37 37 0 119.845 5.854 0.003 0.023 0.500 C9 C4 #11 S2 37 37 18 0 119.845 5.854 0.025 0.110 0.300 C5 C4 #11 C9 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411 C9 C4 #11 C5 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411 C4 C5 #12 C6 37 37 37 0 119.478 -0.499 0.025 0.013 -0.411 C6 C5 #12 C4 37 37 37 0 119.478 -0.499 0.022 0.011 -0.411 C4 C5 #12 H5 37 37 5 0 120.955 0.384 0.025 0.006 0.250 H5 C5 #12 C4 5 37 37 0 120.955 0.384 0.004 0.001 0.279 C6 C5 #12 H5 37 37 5 0 119.567 -1.004 0.022 -0.014 0.250 H5 C5 #12 C6 5 37 37 0 119.567 -1.004 0.004 -0.003 0.279 C5 C6 #13 C7 37 37 37 0 119.793 -0.184 0.022 0.004 -0.411 C7 C6 #13 C5 37 37 37 0 119.793 -0.184 0.022 0.004 -0.411 C5 C6 #13 H6 37 37 5 0 119.599 -0.972 0.022 -0.014 0.250 H6 C6 #13 C5 5 37 37 0 119.599 -0.972 0.003 -0.002 0.279 C7 C6 #13 H6 37 37 5 0 120.608 0.037 0.022 0.001 0.250 H6 C6 #13 C7 5 37 37 0 120.608 0.037 0.003 0.000 0.279 BR1 C7 #14 C6 13 37 37 0 119.680 1.563 0.000 -0.001 0.500 C6 C7 #14 BR1 37 37 13 0 119.680 1.563 0.022 0.025 0.300 BR1 C7 #14 C8 13 37 37 0 119.631 1.514 0.000 -0.001 0.500 C8 C7 #14 BR1 37 37 13 0 119.631 1.514 0.022 0.025 0.300 C6 C7 #14 C8 37 37 37 0 120.687 0.710 0.022 -0.016 -0.411 C8 C7 #14 C6 37 37 37 0 120.687 0.710 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 0 119.666 -0.905 0.022 -0.013 0.250 H8 C8 #15 C9 5 37 37 0 119.666 -0.905 0.003 -0.002 0.279 C4 C9 #16 C8 37 37 37 0 119.485 -0.492 0.025 0.013 -0.411 C8 C9 #16 C4 37 37 37 0 119.485 -0.492 0.022 0.011 -0.411 C4 C9 #16 H9 37 37 5 0 120.991 0.420 0.025 0.007 0.250 H9 C9 #16 C4 5 37 37 0 120.991 0.420 0.004 0.001 0.279 C8 C9 #16 H9 37 37 5 0 119.524 -1.047 0.022 -0.015 0.250 H9 C9 #16 C8 5 37 37 0 119.524 -1.047 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0212 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 26.218 0.000 0.000 S2 N1 H1 C2 #9 18 43 28 20 -22.848 0.000 0.000 C2 N1 H1 S2 #3 20 43 28 18 24.113 0.000 0.000 S1 C1 O1 C2 #9 15 3 7 20 -1.574 0.007 0.130 S1 C1 C2 O1 #4 15 3 20 7 1.245 0.004 0.130 O1 C1 C2 S1 #2 7 3 20 15 -1.829 0.010 0.130 S2 C4 C5 C9 #16 18 37 37 37 -1.636 0.002 0.035 S2 C4 C9 C5 #12 18 37 37 37 1.644 0.002 0.035 C5 C4 C9 S2 #3 37 37 37 18 -1.659 0.002 0.035 C4 C5 C6 H5 #21 37 37 37 5 -0.208 0.000 0.015 C4 C5 H5 C6 #13 37 37 5 37 0.212 0.000 0.015 C6 C5 H5 C4 #11 37 37 5 37 -0.209 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 -0.103 0.000 0.015 C5 C6 H6 C7 #14 37 37 5 37 0.103 0.000 0.015 C7 C6 H6 C5 #12 37 37 5 37 -0.104 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 0.314 0.000 0.035 C7 C8 C9 H8 #23 37 37 37 5 0.231 0.000 0.015 C7 C8 H8 C9 #16 37 37 5 37 -0.233 0.000 0.015 C9 C8 H8 C7 #14 37 37 5 37 0.231 0.000 0.015 C4 C9 C8 H9 #24 37 37 37 5 -0.250 0.000 0.015 C4 C9 H9 C8 #15 37 37 5 37 0.254 0.000 0.015 C8 C9 H9 C4 #11 37 37 5 37 -0.250 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0276 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.955 0.000 0.000 7.000 0.000 BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.165 0.000 0.000 7.000 0.000 BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.983 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 -141.045 -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 91.991 -0.166 0.000 0.000 -0.300 S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.296 0.144 0.000 0.000 0.200 S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.040 0.000 0.000 0.000 0.000 S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.609 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 0 154.266 0.116 0.000 0.000 0.297 S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.970 0.172 0.000 0.000 0.297 S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.570 0.000 0.000 7.000 0.000 S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.673 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 0.208 0.000 0.000 7.000 0.000 O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.887 0.168 0.000 1.423 0.000 O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.120 0.273 0.000 0.400 0.400 O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.926 0.000 0.000 0.000 0.000 O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.845 -0.065 0.000 0.000 -0.131 O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.154 0.000 0.000 0.000 0.350 O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.142 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 12.103 -0.764 -0.173 -0.965 -0.610 O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.633 0.041 0.000 0.000 0.350 O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.930 0.542 0.528 0.342 0.000 O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.341 -0.705 -0.173 -0.965 -0.610 O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.773 -0.660 -0.173 -0.965 -0.610 N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.789 -1.664 0.228 -1.741 -0.371 N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.097 -1.872 0.228 -1.741 -0.371 N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.630 0.128 0.000 0.000 0.200 N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.389 0.152 0.000 0.000 0.200 C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.644 0.262 0.000 0.000 0.336 C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.871 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 49.238 0.023 0.000 0.000 0.297 C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.626 0.056 0.000 0.000 0.083 C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.355 0.065 0.000 0.000 0.083 C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.022 0.012 0.000 0.000 0.350 C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.533 0.144 0.000 1.423 0.000 C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.652 0.004 0.000 0.000 0.297 C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.681 -3.951 -2.014 -1.646 -2.068 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.603 0.001 0.000 7.000 0.000 C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000 C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.480 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 -1.413 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 -0.316 0.000 0.000 7.000 0.000 C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.474 0.005 0.000 7.000 0.000 C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.378 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.354 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 -179.232 0.001 0.000 7.000 0.000 C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.804 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 0 177.052 0.002 0.000 0.000 0.297 H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.725 0.204 0.000 0.000 0.424 H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.706 0.259 0.000 0.000 0.424 H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.482 0.000 0.000 7.000 0.000 H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -6.6190 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.720 15.424 39.904 -24.480 -30.673 -8.471 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 3.255 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 4.199 6.123 -1.924 -0.088 4.193 0.068 C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.188 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 3.866 5.689 -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 8.113 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 3.607 -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 5.694 -1.824 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 0.157 -0.150 23.283 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 0.775 1.381 -0.606 0.000 3.929 0.044 H2 #18 S2 #3 2.907 0.338 0.807 -0.470 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 18.367 3.643 0.054 H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.898 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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.75343 Bond Stretching 3.64137 Angle Bending 20.30536 Out-of-Plane Bending 0.34472 Stretch-Bend -1.74791 Bond Torsion Rotatable Bonds 1.98188 Ring Bonds 8.55241 Total Torsion 10.53430 Nonbonded vdW Repulsion 42.92563 vdW Attraction -33.65208 Net vdW 9.27355 Electrostatic -23.59796 RMS gradient = 2.59E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.364 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 0.079 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 0.002 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 0.079 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 0.002 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 0.364 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 0.079 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 0.079 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 0.002 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 0.002 16.582 TOTAL BOND STRAIN ENERGY = 3.6414 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 1 136.651 132.225 4.426 0.313 0.751 C2 C1 #1 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230 C3 C1 #1 C1B 2 30 30 1 136.651 132.225 4.426 0.313 0.751 C1 C2 #2 C8 30 30 2 1 136.650 132.225 4.425 0.312 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 1 136.653 132.225 4.428 0.313 0.751 C1 C3 #3 C4 30 2 4 1 122.734 126.938 -4.204 0.327 0.819 C1 C3 #3 C6 30 2 4 1 122.734 126.938 -4.204 0.327 0.819 C4 C3 #3 C6 4 2 4 2 113.978 124.158 -10.180 2.025 0.832 C3 C4 #4 N5 2 4 42 1 176.326 180.000 -3.674 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 1 122.734 126.938 -4.204 0.327 0.819 C2 C8 #8 C11 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C9 C8 #8 C11 4 2 4 2 113.978 124.158 -10.180 2.024 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 1 176.325 180.000 -3.675 0.140 0.474 C1 C1B #13 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230 C1 C1B #13 C3B 30 30 2 1 136.651 132.225 4.426 0.313 0.751 C2B C1B #13 C3B 30 30 2 1 136.651 132.225 4.426 0.313 0.751 C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.492 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 1 136.650 132.225 4.425 0.312 0.751 C1B C3B #15 C4B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819 C1B C3B #15 C6B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819 C4B C3B #15 C6B 4 2 4 2 113.978 124.158 -10.180 2.025 0.832 C2B C8B #16 C9B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819 C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.327 0.819 C9B C8B #16 C11B 4 2 4 2 113.976 124.158 -10.182 2.025 0.832 C3B C4B #17 N5B 2 4 42 1 176.327 180.000 -3.673 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 1 176.325 180.000 -3.675 0.140 0.474 TOTAL ANGLE STRAIN ENERGY = 20.3054 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 2 136.651 4.426 0.033 0.109 0.300 C3 C1 #1 C2 2 30 30 2 136.651 4.426 0.026 0.085 0.300 C2 C1 #1 C1B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300 C1B C1 #1 C2 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300 C3 C1 #1 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300 C1B C1 #1 C3 30 30 2 2 136.651 4.426 0.033 0.109 0.300 C1 C2 #2 C8 30 30 2 2 136.650 4.425 0.033 0.109 0.300 C8 C2 #2 C1 2 30 30 2 136.650 4.425 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 2 136.653 4.428 0.026 0.085 0.300 C2B C2 #2 C8 30 30 2 2 136.653 4.428 0.033 0.109 0.300 C1 C3 #3 C4 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C4 C3 #3 C1 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300 C1 C3 #3 C6 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C6 C3 #3 C1 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300 C4 C3 #3 C6 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C6 C3 #3 C4 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C2 C8 #8 C9 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C9 C8 #8 C2 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300 C2 C8 #8 C11 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C11 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C9 C8 #8 C11 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C11 C8 #8 C9 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C1 C1B #13 C2B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300 C2B C1B #13 C1 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300 C1 C1B #13 C3B 30 30 2 2 136.651 4.426 0.033 0.109 0.300 C3B C1B #13 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300 C2B C1B #13 C3B 30 30 2 2 136.651 4.426 0.033 0.109 0.300 C3B C1B #13 C2B 2 30 30 2 136.651 4.426 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 2 136.650 4.425 0.033 0.109 0.300 C8B C2B #14 C1B 2 30 30 2 136.650 4.425 0.026 0.085 0.300 C1B C3B #15 C4B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C4B C3B #15 C1B 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300 C1B C3B #15 C6B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C6B C3B #15 C1B 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300 C4B C3B #15 C6B 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C6B C3B #15 C4B 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300 C2B C8B #16 C9B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300 C9B C8B #16 C2B 4 2 30 1 122.734 -4.204 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 3 113.976 -10.182 0.014 -0.109 0.300 C11B C8B #16 C9B 4 2 4 3 113.976 -10.182 0.014 -0.108 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7479 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -5.056 0.006 0.010 C2 C1 C1B C3 #3 30 30 30 2 3.475 0.003 0.010 C3 C1 C1B C2 #2 2 30 30 30 -5.056 0.006 0.010 C1 C2 C8 C2B #14 30 30 2 30 -5.052 0.006 0.010 C1 C2 C2B C8 #8 30 30 30 2 3.472 0.003 0.010 C8 C2 C2B C1 #1 2 30 30 30 -5.052 0.006 0.010 C1 C3 C4 C6 #6 30 2 4 4 -7.612 0.025 0.020 C1 C3 C6 C4 #4 30 2 4 4 7.612 0.025 0.020 C4 C3 C6 C1 #1 4 2 4 30 -7.005 0.022 0.020 C2 C8 C9 C11 #11 30 2 4 4 -7.612 0.025 0.020 C2 C8 C11 C9 #9 30 2 4 4 7.612 0.025 0.020 C9 C8 C11 C2 #2 4 2 4 30 -7.005 0.022 0.020 C1 C1B C2B C3B #15 30 30 30 2 -3.475 0.003 0.010 C1 C1B C3B C2B #14 30 30 2 30 5.057 0.006 0.010 C2B C1B C3B C1 #1 30 30 2 30 -5.057 0.006 0.010 C2 C2B C1B C8B #16 30 30 30 2 -3.472 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 -7.612 0.025 0.020 C1B C3B C6B C4B #17 30 2 4 4 7.612 0.025 0.020 C4B C3B C6B C1B #13 4 2 4 30 -7.005 0.022 0.020 C2B C8B C9B C11B #20 30 2 4 4 -7.614 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 -7.007 0.022 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3447 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.845 0.003 0.000 12.000 0.000 C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.784 0.245 0.000 12.000 0.000 C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.857 0.393 0.000 1.800 0.000 C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000 C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.857 0.393 0.000 1.800 0.000 C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.082 0.532 0.000 1.800 0.000 C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.781 0.245 0.000 12.000 0.000 C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.841 0.003 0.000 12.000 0.000 C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.843 0.003 0.000 12.000 0.000 C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.782 0.245 0.000 12.000 0.000 C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.857 0.393 0.000 1.800 0.000 C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.077 0.532 0.000 1.800 0.000 C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.076 0.532 0.000 1.800 0.000 C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.785 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 37.984 0.682 0.000 1.800 0.000 C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.077 0.532 0.000 1.800 0.000 C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.078 0.532 0.000 1.800 0.000 C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.988 0.682 0.000 1.800 0.000 C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.781 0.245 0.000 12.000 0.000 C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.842 0.003 0.000 12.000 0.000 C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.082 0.532 0.000 1.800 0.000 C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.082 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 -171.785 0.245 0.000 12.000 0.000 C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.846 0.003 0.000 12.000 0.000 C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.857 0.393 0.000 1.800 0.000 C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.846 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 0.842 0.003 0.000 12.000 0.000 C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.781 0.245 0.000 12.000 0.000 C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.984 0.682 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 10.5343 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -12.343 9.274 42.926 -33.652 -23.598 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 -19.572 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068 N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.304 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 1.069 -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 29.739 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068 N12 #12 N10 #10 4.372 -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 1.069 -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 -25.806 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 -19.572 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068 N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.304 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 -25.805 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 3.416 0.024 0.361 -0.337 29.739 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 -25.806 4.032 0.068 N12B #24 N12 #12 3.415 0.024 0.361 -0.337 29.740 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068 N12B #24 N10B #23 4.372 -0.051 0.016 -0.067 23.304 3.890 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.60970 Bond Stretching 4.74997 Angle Bending 20.68285 Out-of-Plane Bending -4.39082 Stretch-Bend 0.13684 Bond Torsion Rotatable Bonds 3.00784 Ring Bonds 21.64335 Total Torsion 24.65119 Nonbonded vdW Repulsion 117.61223 vdW Attraction -69.43040 Net vdW 48.18183 Electrostatic -41.40216 RMS gradient = 1.55E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.279 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 0.055 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 0.133 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 1.518 1.482 0.036 0.384 4.539 S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.092 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 0.026 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 0.017 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 0.311 5.573 C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.334 5.573 C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.210 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 0.426 4.705 C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.198 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 = 4.7500 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.200 111.544 -3.344 0.284 1.132 C2 N1 #1 C7 2 10 3 0 119.715 120.703 -0.988 0.022 1.000 C5 N1 #1 C7 20 10 3 4 93.191 93.349 -0.158 0.001 1.371 N1 C2 #2 C3 10 2 2 0 111.889 120.828 -8.939 1.866 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 1 126.974 111.297 15.677 2.615 0.545 C2 C3 #3 C4 2 2 1 0 111.151 122.141 -10.990 1.916 0.672 C2 C3 #3 S9 2 2 17 0 125.525 117.167 8.358 1.409 0.977 C4 C3 #3 S9 1 2 17 0 123.267 121.868 1.399 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 0 111.344 110.292 1.052 0.015 0.632 C3 C4 #4 H2 2 1 5 0 111.004 110.292 0.712 0.007 0.632 C5 C4 #4 H1 20 1 5 0 112.396 111.000 1.396 0.030 0.706 C5 C4 #4 H2 20 1 5 0 110.631 111.000 -0.369 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 0 105.896 110.057 -4.161 0.430 1.100 N1 C5 #5 C6 10 20 30 4 85.996 86.657 -0.661 0.015 1.507 N1 C5 #5 H3 10 20 5 0 111.018 112.010 -0.992 0.014 0.663 C4 C5 #5 C6 1 20 30 0 120.308 115.220 5.088 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 0 115.910 116.038 -0.128 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 0 136.749 132.187 4.562 0.321 0.727 C7 C6 #6 C8 3 30 2 1 135.019 128.756 6.263 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 0 132.975 127.152 5.823 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 0 122.545 124.605 -2.060 0.078 0.826 C6 C8 #8 C18 30 2 1 0 124.632 124.605 0.027 0.000 0.826 C17 C8 #8 C18 1 2 1 0 112.823 118.043 -5.220 0.466 0.752 C3 S9 #9 C10 2 17 2 0 99.708 97.901 1.807 0.093 1.313 C3 S9 #9 O16 2 17 7 0 104.654 105.412 -0.758 0.019 1.478 C10 S9 #9 O16 2 17 7 0 105.861 105.412 0.449 0.007 1.478 S9 C10 #10 C11 17 2 2 0 119.627 117.167 2.460 0.127 0.977 S9 C10 #10 H4 17 2 5 0 119.202 124.000 -4.798 0.257 0.492 C11 C10 #10 H4 2 2 5 0 121.167 121.004 0.163 0.000 0.535 C10 C11 #11 N12 2 2 10 0 122.491 120.828 1.663 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 0 115.823 114.859 0.964 0.014 0.667 C11 N12 #12 C13 2 10 3 0 122.912 120.703 2.209 0.105 1.000 C11 N12 #12 H6 2 10 28 0 118.619 118.553 0.066 0.000 0.638 C13 N12 #12 H6 3 10 28 0 118.468 120.277 -1.809 0.042 0.575 N12 C13 #13 O14 10 3 7 0 124.574 127.152 -2.578 0.134 0.907 N12 C13 #13 C15 10 3 1 0 113.599 112.735 0.864 0.016 0.984 O14 C13 #13 C15 7 3 1 0 121.799 124.410 -2.611 0.143 0.938 C13 C15 #15 H7 3 1 5 0 111.506 108.385 3.121 0.136 0.650 C13 C15 #15 H8 3 1 5 0 109.157 108.385 0.772 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 0 109.258 108.836 0.422 0.002 0.516 H7 C15 #15 H9 5 1 5 0 108.063 108.836 -0.773 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 0 110.147 110.292 -0.145 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 0 110.167 110.292 -0.125 0.000 0.632 H10 C17 #17 H11 5 1 5 0 107.486 108.836 -1.350 0.021 0.516 H10 C17 #17 H12 5 1 5 0 108.450 108.836 -0.386 0.002 0.516 H11 C17 #17 H12 5 1 5 0 107.633 108.836 -1.203 0.017 0.516 C8 C18 #18 O19 2 1 6 0 110.980 108.699 2.281 0.121 1.074 C8 C18 #18 H13 2 1 5 0 108.969 110.292 -1.323 0.024 0.632 C8 C18 #18 H14 2 1 5 0 108.925 110.292 -1.367 0.026 0.632 O19 C18 #18 H13 6 1 5 0 109.274 108.577 0.697 0.008 0.781 O19 C18 #18 H14 6 1 5 0 109.027 108.577 0.450 0.003 0.781 H13 C18 #18 H14 5 1 5 0 109.650 108.836 0.814 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 0 125.364 124.425 0.939 0.022 1.155 O19 C20 #20 C22 6 3 1 0 109.968 109.716 0.252 0.001 1.043 O21 C20 #20 C22 7 3 1 0 124.667 124.410 0.257 0.001 0.938 C20 C22 #22 H15 3 1 5 0 109.818 108.385 1.433 0.029 0.650 C20 C22 #22 H16 3 1 5 0 109.362 108.385 0.977 0.014 0.650 C20 C22 #22 H17 3 1 5 0 109.789 108.385 1.404 0.028 0.650 H15 C22 #22 H16 5 1 5 0 108.581 108.836 -0.255 0.001 0.516 H15 C22 #22 H17 5 1 5 0 110.600 108.836 1.764 0.035 0.516 H16 C22 #22 H17 5 1 5 0 108.659 108.836 -0.177 0.000 0.516 C2 C24 #24 O25 2 3 7 1 124.374 122.623 1.751 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 0 125.535 124.425 1.110 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 0 110.865 107.978 2.887 0.157 0.878 O26 C27 #27 H18 6 1 5 0 107.473 108.577 -1.104 0.021 0.781 O26 C27 #27 H19 6 1 5 0 110.932 108.577 2.355 0.093 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 0 112.242 109.491 2.751 0.102 0.627 H18 C27 #27 H19 5 1 5 0 106.324 108.836 -2.512 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 0 120.277 120.419 -0.142 0.000 0.803 C29 C28 #28 C33 37 37 37 0 119.201 119.977 -0.776 0.009 0.669 C28 C29 #29 C30 37 37 37 0 120.545 119.977 0.568 0.005 0.669 C28 C29 #29 H22 37 37 5 0 120.342 120.571 -0.229 0.001 0.563 C30 C29 #29 H22 37 37 5 0 119.109 120.571 -1.462 0.027 0.563 C29 C30 #30 C31 37 37 37 0 119.563 119.977 -0.414 0.003 0.669 C29 C30 #30 H23 37 37 5 0 119.122 120.571 -1.449 0.026 0.563 C31 C30 #30 H23 37 37 5 0 121.314 120.571 0.743 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 0 119.706 112.337 7.369 1.258 1.114 C32 C31 #31 N34 37 37 45 0 119.750 112.337 7.413 1.273 1.114 C31 C32 #32 C33 37 37 37 0 119.441 119.977 -0.536 0.004 0.669 C31 C32 #32 H20 37 37 5 0 121.543 120.571 0.972 0.012 0.563 C33 C32 #32 H20 37 37 5 0 119.015 120.571 -1.556 0.030 0.563 C28 C33 #33 C32 37 37 37 0 120.707 119.977 0.730 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 0 119.165 120.571 -1.406 0.025 0.563 C31 N34 #34 O35 37 45 32 0 117.721 117.857 -0.136 0.001 1.298 C31 N34 #34 O36 37 45 32 0 117.835 117.857 -0.022 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 = 20.6829 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 108.200 -3.344 0.025 -0.064 0.300 C5 N1 #1 C2 20 10 2 0 108.200 -3.344 0.027 -0.067 0.300 C2 N1 #1 C7 2 10 3 0 119.715 -0.988 0.025 -0.019 0.300 C7 N1 #1 C2 3 10 2 0 119.715 -0.988 0.001 -0.001 0.300 C5 N1 #1 C7 20 10 3 4 93.191 -0.158 0.027 -0.003 0.300 C7 N1 #1 C5 3 10 20 4 93.191 -0.158 0.001 0.000 0.300 N1 C2 #2 C3 10 2 2 0 111.889 -8.939 0.025 -0.171 0.300 C3 C2 #2 N1 2 2 10 0 111.889 -8.939 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 2 126.974 15.677 0.009 0.055 0.155 C24 C2 #2 C3 3 2 2 2 126.974 15.677 0.023 0.103 0.112 C2 C3 #3 C4 2 2 1 0 111.151 -10.990 0.009 -0.051 0.207 C4 C3 #3 C2 1 2 2 0 111.151 -10.990 0.018 -0.101 0.203 C2 C3 #3 S9 2 2 17 0 125.525 8.358 0.009 0.057 0.300 S9 C3 #3 C2 17 2 2 0 125.525 8.358 -0.007 -0.070 0.500 C4 C3 #3 S9 1 2 17 0 123.267 1.399 0.018 0.019 0.300 S9 C3 #3 C4 17 2 1 0 123.267 1.399 -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 0 111.344 1.052 0.018 0.011 0.234 H1 C4 #4 C3 5 1 2 0 111.344 1.052 0.002 0.000 0.088 C3 C4 #4 H2 2 1 5 0 111.004 0.712 0.018 0.008 0.234 H2 C4 #4 C3 5 1 2 0 111.004 0.712 0.002 0.000 0.088 C5 C4 #4 H1 20 1 5 0 112.396 1.396 0.025 0.028 0.327 H1 C4 #4 C5 5 1 20 0 112.396 1.396 0.002 0.001 0.069 C5 C4 #4 H2 20 1 5 0 110.631 -0.369 0.025 -0.008 0.327 H2 C4 #4 C5 5 1 20 0 110.631 -0.369 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 0 105.896 -4.161 0.027 -0.084 0.300 C4 C5 #5 N1 1 20 10 0 105.896 -4.161 0.025 -0.078 0.300 N1 C5 #5 C6 10 20 30 4 85.996 -0.661 0.027 -0.013 0.300 C6 C5 #5 N1 30 20 10 4 85.996 -0.661 0.007 -0.004 0.300 N1 C5 #5 H3 10 20 5 0 111.018 -0.992 0.027 -0.020 0.300 H3 C5 #5 N1 5 20 10 0 111.018 -0.992 0.005 -0.001 0.100 C4 C5 #5 C6 1 20 30 0 120.308 5.088 0.025 0.095 0.300 C6 C5 #5 C4 30 20 1 0 120.308 5.088 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 0 115.910 -0.128 0.007 0.000 0.123 H3 C5 #5 C6 5 20 30 0 115.910 -0.128 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 0 136.749 4.562 0.007 0.025 0.300 C8 C6 #6 C5 2 30 20 0 136.749 4.562 0.015 0.052 0.300 C7 C6 #6 C8 3 30 2 2 135.019 6.263 -0.006 -0.028 0.300 C8 C6 #6 C7 2 30 3 2 135.019 6.263 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 0 132.975 5.823 0.001 0.007 0.353 O23 C7 #7 N1 7 3 10 0 132.975 5.823 -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 0 122.545 -2.060 0.015 -0.024 0.300 C17 C8 #8 C6 1 2 30 0 122.545 -2.060 0.027 -0.042 0.300 C6 C8 #8 C18 30 2 1 0 124.632 0.027 0.015 0.000 0.300 C18 C8 #8 C6 1 2 30 0 124.632 0.027 0.036 0.001 0.300 C17 C8 #8 C18 1 2 1 0 112.823 -5.220 0.027 -0.090 0.250 C18 C8 #8 C17 1 2 1 0 112.823 -5.220 0.036 -0.116 0.250 C3 S9 #9 C10 2 17 2 0 99.708 1.807 -0.007 -0.009 0.300 C10 S9 #9 C3 2 17 2 0 99.708 1.807 0.020 0.028 0.300 C3 S9 #9 O16 2 17 7 0 104.654 -0.758 -0.007 0.004 0.300 O16 S9 #9 C3 7 17 2 0 104.654 -0.758 0.000 0.000 0.300 C10 S9 #9 O16 2 17 7 0 105.861 0.449 0.020 0.007 0.300 O16 S9 #9 C10 7 17 2 0 105.861 0.449 0.000 0.000 0.300 S9 C10 #10 C11 17 2 2 0 119.627 2.460 0.020 0.062 0.500 C11 C10 #10 S9 2 2 17 0 119.627 2.460 0.006 0.012 0.300 S9 C10 #10 H4 17 2 5 0 119.202 -4.798 0.020 -0.085 0.350 H4 C10 #10 S9 5 2 17 0 119.202 -4.798 0.001 -0.001 0.050 C11 C10 #10 H4 2 2 5 0 121.167 0.163 0.006 0.001 0.207 H4 C10 #10 C11 5 2 2 0 121.167 0.163 0.001 0.000 0.157 C10 C11 #11 N12 2 2 10 0 122.491 1.663 0.006 0.008 0.300 N12 C11 #11 C10 10 2 2 0 122.491 1.663 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 0 115.823 0.964 0.012 0.009 0.300 H5 C11 #11 N12 5 2 10 0 115.823 0.964 0.007 0.002 0.100 C11 N12 #12 C13 2 10 3 0 122.912 2.209 0.012 0.021 0.300 C13 N12 #12 C11 3 10 2 0 122.912 2.209 0.015 0.025 0.300 C11 N12 #12 H6 2 10 28 0 118.619 0.066 0.012 0.001 0.300 H6 N12 #12 C11 28 10 2 0 118.619 0.066 -0.002 0.000 0.100 C13 N12 #12 H6 3 10 28 0 118.468 -1.809 0.015 -0.009 0.137 H6 N12 #12 C13 28 10 3 0 118.468 -1.809 -0.002 0.001 0.066 N12 C13 #13 O14 10 3 7 0 124.574 -2.578 0.015 -0.034 0.353 O14 C13 #13 N12 7 3 10 0 124.574 -2.578 0.006 -0.028 0.771 N12 C13 #13 C15 10 3 1 0 113.599 0.864 0.015 0.024 0.732 C15 C13 #13 N12 1 3 10 0 113.599 0.864 0.014 0.007 0.223 O14 C13 #13 C15 7 3 1 0 121.799 -2.611 0.006 -0.032 0.856 C15 C13 #13 O14 1 3 7 0 121.799 -2.611 0.014 -0.014 0.154 C13 C15 #15 H7 3 1 5 0 111.506 3.121 0.014 0.017 0.157 H7 C15 #15 C13 5 1 3 0 111.506 3.121 0.001 0.001 0.115 C13 C15 #15 H8 3 1 5 0 109.157 0.772 0.014 0.004 0.157 H8 C15 #15 C13 5 1 3 0 109.157 0.772 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 0 109.258 0.422 0.001 0.000 0.115 H8 C15 #15 H7 5 1 5 0 109.258 0.422 0.000 0.000 0.115 H7 C15 #15 H9 5 1 5 0 108.063 -0.773 0.001 0.000 0.115 H9 C15 #15 H7 5 1 5 0 108.063 -0.773 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 0 110.147 -0.145 0.027 -0.002 0.234 H10 C17 #17 C8 5 1 2 0 110.147 -0.145 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 0 110.167 -0.125 0.027 -0.002 0.234 H12 C17 #17 C8 5 1 2 0 110.167 -0.125 0.002 0.000 0.088 H10 C17 #17 H11 5 1 5 0 107.486 -1.350 0.002 -0.001 0.115 H11 C17 #17 H10 5 1 5 0 107.486 -1.350 0.000 0.000 0.115 H10 C17 #17 H12 5 1 5 0 108.450 -0.386 0.002 0.000 0.115 H12 C17 #17 H10 5 1 5 0 108.450 -0.386 0.002 0.000 0.115 H11 C17 #17 H12 5 1 5 0 107.633 -1.203 0.000 0.000 0.115 H12 C17 #17 H11 5 1 5 0 107.633 -1.203 0.002 -0.001 0.115 C8 C18 #18 O19 2 1 6 0 110.980 2.281 0.036 0.037 0.183 O19 C18 #18 C8 6 1 2 0 110.980 2.281 0.013 0.030 0.387 C8 C18 #18 H13 2 1 5 0 108.969 -1.323 0.036 -0.028 0.234 H13 C18 #18 C8 5 1 2 0 108.969 -1.323 0.004 -0.001 0.088 C8 C18 #18 H14 2 1 5 0 108.925 -1.367 0.036 -0.029 0.234 H14 C18 #18 C8 5 1 2 0 108.925 -1.367 0.004 -0.001 0.088 O19 C18 #18 H13 6 1 5 0 109.274 0.697 0.013 0.010 0.436 H13 C18 #18 O19 5 1 6 0 109.274 0.697 0.004 0.000 0.013 O19 C18 #18 H14 6 1 5 0 109.027 0.450 0.013 0.007 0.436 H14 C18 #18 O19 5 1 6 0 109.027 0.450 0.004 0.000 0.013 H13 C18 #18 H14 5 1 5 0 109.650 0.814 0.004 0.001 0.115 H14 C18 #18 H13 5 1 5 0 109.650 0.814 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 0 125.364 0.939 0.006 0.007 0.494 O21 C20 #20 O19 7 3 6 0 125.364 0.939 0.000 0.000 0.578 O19 C20 #20 C22 6 3 1 0 109.968 0.252 0.006 0.003 0.732 C22 C20 #20 O19 1 3 6 0 109.968 0.252 0.006 0.001 0.338 O21 C20 #20 C22 7 3 1 0 124.667 0.257 0.000 0.000 0.856 C22 C20 #20 O21 1 3 7 0 124.667 0.257 0.006 0.001 0.154 C20 C22 #22 H15 3 1 5 0 109.818 1.433 0.006 0.003 0.157 H15 C22 #22 C20 5 1 3 0 109.818 1.433 0.000 0.000 0.115 C20 C22 #22 H16 3 1 5 0 109.362 0.977 0.006 0.002 0.157 H16 C22 #22 C20 5 1 3 0 109.362 0.977 0.001 0.000 0.115 C20 C22 #22 H17 3 1 5 0 109.789 1.404 0.006 0.003 0.157 H17 C22 #22 C20 5 1 3 0 109.789 1.404 0.000 0.000 0.115 H15 C22 #22 H16 5 1 5 0 108.581 -0.255 0.000 0.000 0.115 H16 C22 #22 H15 5 1 5 0 108.581 -0.255 0.001 0.000 0.115 H15 C22 #22 H17 5 1 5 0 110.600 1.764 0.000 0.000 0.115 H17 C22 #22 H15 5 1 5 0 110.600 1.764 0.000 0.000 0.115 H16 C22 #22 H17 5 1 5 0 108.659 -0.177 0.001 0.000 0.115 H17 C22 #22 H16 5 1 5 0 108.659 -0.177 0.000 0.000 0.115 C2 C24 #24 O25 2 3 7 1 124.374 1.751 0.023 0.022 0.214 O25 C24 #24 C2 7 3 2 1 124.374 1.751 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 0 125.535 1.110 0.000 0.000 0.578 O26 C24 #24 O25 6 3 7 0 125.535 1.110 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 0 110.865 2.887 0.014 0.032 0.310 C28 C27 #27 O26 37 1 6 0 110.865 2.887 0.024 0.028 0.160 O26 C27 #27 H18 6 1 5 0 107.473 -1.104 0.014 -0.017 0.436 H18 C27 #27 O26 5 1 6 0 107.473 -1.104 0.003 0.000 0.013 O26 C27 #27 H19 6 1 5 0 110.932 2.355 0.014 0.037 0.436 H19 C27 #27 O26 5 1 6 0 110.932 2.355 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 0 112.242 2.751 0.024 0.047 0.287 H19 C27 #27 C28 5 1 37 0 112.242 2.751 0.004 0.002 0.074 H18 C27 #27 H19 5 1 5 0 106.324 -2.512 0.003 -0.002 0.115 H19 C27 #27 H18 5 1 5 0 106.324 -2.512 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 0 120.277 -0.142 0.024 -0.004 0.485 C33 C28 #28 C27 37 37 1 0 120.277 -0.142 0.030 -0.003 0.311 C29 C28 #28 C33 37 37 37 0 119.201 -0.776 0.029 0.023 -0.411 C33 C28 #28 C29 37 37 37 0 119.201 -0.776 0.030 0.024 -0.411 C28 C29 #29 C30 37 37 37 0 120.545 0.568 0.029 -0.017 -0.411 C30 C29 #29 C28 37 37 37 0 120.545 0.568 0.023 -0.014 -0.411 C28 C29 #29 H22 37 37 5 0 120.342 -0.229 0.029 -0.004 0.250 H22 C29 #29 C28 5 37 37 0 120.342 -0.229 0.005 -0.001 0.279 C30 C29 #29 H22 37 37 5 0 119.109 -1.462 0.023 -0.022 0.250 H22 C29 #29 C30 5 37 37 0 119.109 -1.462 0.005 -0.005 0.279 C29 C30 #30 C31 37 37 37 0 119.563 -0.414 0.023 0.010 -0.411 C31 C30 #30 C29 37 37 37 0 119.563 -0.414 0.027 0.011 -0.411 C29 C30 #30 H23 37 37 5 0 119.122 -1.449 0.023 -0.021 0.250 H23 C30 #30 C29 5 37 37 0 119.122 -1.449 0.004 -0.004 0.279 C31 C30 #30 H23 37 37 5 0 121.314 0.743 0.027 0.012 0.250 H23 C30 #30 C31 5 37 37 0 121.314 0.743 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 0 119.706 7.369 0.027 0.148 0.300 N34 C31 #31 C30 45 37 37 0 119.706 7.369 0.037 0.204 0.300 C32 C31 #31 N34 37 37 45 0 119.750 7.413 0.025 0.142 0.300 N34 C31 #31 C32 45 37 37 0 119.750 7.413 0.037 0.206 0.300 C31 C32 #32 C33 37 37 37 0 119.441 -0.536 0.025 0.014 -0.411 C33 C32 #32 C31 37 37 37 0 119.441 -0.536 0.023 0.013 -0.411 C31 C32 #32 H20 37 37 5 0 121.543 0.972 0.025 0.015 0.250 H20 C32 #32 C31 5 37 37 0 121.543 0.972 0.004 0.003 0.279 C33 C32 #32 H20 37 37 5 0 119.015 -1.556 0.023 -0.022 0.250 H20 C32 #32 C33 5 37 37 0 119.015 -1.556 0.004 -0.004 0.279 C28 C33 #33 C32 37 37 37 0 120.707 0.730 0.030 -0.022 -0.411 C32 C33 #33 C28 37 37 37 0 120.707 0.730 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 0 119.165 -1.406 0.023 -0.020 0.250 H21 C33 #33 C32 5 37 37 0 119.165 -1.406 0.006 -0.006 0.279 C31 N34 #34 O35 37 45 32 0 117.721 -0.136 0.037 -0.004 0.300 O35 N34 #34 C31 32 45 37 0 117.721 -0.136 0.007 -0.001 0.300 C31 N34 #34 O36 37 45 32 0 117.835 -0.022 0.037 -0.001 0.300 O36 N34 #34 C31 32 45 37 0 117.835 -0.022 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 -0.018 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1368 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 57.115 -1.430 -0.020 C2 N1 C7 C5 #5 2 10 3 20 -66.713 -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 -0.698 0.000 0.020 N1 C2 C24 C3 #3 10 2 3 2 0.756 0.000 0.020 C3 C2 C24 N1 #1 2 2 3 10 -0.811 0.000 0.020 C2 C3 C4 S9 #9 2 2 1 17 -2.176 0.002 0.020 C2 C3 S9 C4 #4 2 2 17 1 2.493 0.003 0.020 C4 C3 S9 C2 #2 1 2 17 2 -2.427 0.003 0.020 C5 C6 C7 C8 #8 20 30 3 2 -0.575 0.000 0.010 C5 C6 C8 C7 #7 20 30 2 3 0.839 0.000 0.010 C7 C6 C8 C5 #5 3 30 2 20 -0.813 0.000 0.010 N1 C7 C6 O23 #23 10 3 30 7 3.717 0.035 0.116 N1 C7 O23 C6 #6 10 3 7 30 -5.079 0.066 0.116 C6 C7 O23 N1 #1 30 3 7 10 5.220 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 -65.899 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 -69.287 0.000 0.000 S9 C10 C11 H4 #40 17 2 2 5 0.576 0.000 0.020 S9 C10 H4 C11 #11 17 2 5 2 -0.574 0.000 0.020 C11 C10 H4 S9 #9 2 2 5 17 0.585 0.000 0.020 C10 C11 N12 H5 #41 2 2 10 5 -0.126 0.000 0.020 C10 C11 H5 N12 #12 2 2 5 10 0.125 0.000 0.020 N12 C11 H5 C10 #10 10 2 5 2 -0.118 0.000 0.020 C11 N12 C13 H6 #42 2 10 3 28 0.300 0.000 -0.020 C11 N12 H6 C13 #13 2 10 28 3 -0.287 0.000 -0.020 C13 N12 H6 C11 #11 3 10 28 2 0.287 0.000 -0.020 N12 C13 O14 C15 #15 10 3 7 1 1.734 0.009 0.129 N12 C13 C15 O14 #14 10 3 1 7 -1.558 0.007 0.129 O14 C13 C15 N12 #12 7 3 1 10 1.680 0.008 0.129 O19 C20 O21 C22 #22 6 3 7 1 -0.063 0.000 0.141 O19 C20 C22 O21 #21 6 3 1 7 0.000 0.000 0.141 O21 C20 C22 O19 #19 7 3 1 6 -0.063 0.000 0.141 C2 C24 O25 O26 #26 2 3 7 6 1.583 0.007 0.127 C2 C24 O26 O25 #25 2 3 6 7 -1.391 0.005 0.127 O25 C24 O26 C2 #2 7 3 6 2 1.606 0.007 0.127 C27 C28 C29 C33 #33 1 37 37 37 -0.065 0.000 0.040 C27 C28 C33 C29 #29 1 37 37 37 0.065 0.000 0.040 C29 C28 C33 C27 #27 37 37 37 1 -0.064 0.000 0.040 C28 C29 C30 H22 #58 37 37 37 5 0.670 0.000 0.015 C28 C29 H22 C30 #30 37 37 5 37 -0.668 0.000 0.015 C30 C29 H22 C28 #28 37 37 5 37 0.660 0.000 0.015 C29 C30 C31 H23 #59 37 37 37 5 0.295 0.000 0.015 C29 C30 H23 C31 #31 37 37 5 37 -0.293 0.000 0.015 C31 C30 H23 C29 #29 37 37 5 37 0.300 0.000 0.015 C30 C31 C32 N34 #34 37 37 37 45 0.082 0.000 0.035 C30 C31 N34 C32 #32 37 37 45 37 -0.081 0.000 0.035 C32 C31 N34 C30 #30 37 37 45 37 0.081 0.000 0.035 C31 C32 C33 H20 #56 37 37 37 5 0.434 0.000 0.015 C31 C32 H20 C33 #33 37 37 5 37 -0.444 0.000 0.015 C33 C32 H20 C31 #31 37 37 5 37 0.432 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 0.210 0.000 0.150 C31 N34 O36 O35 #35 37 45 32 32 -0.210 0.000 0.150 O35 N34 O36 C31 #31 32 45 32 37 0.225 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3908 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 1.853 0.013 0.000 12.000 0.000 N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.180 0.002 0.000 12.000 0.000 N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.182 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 7.695 0.336 0.000 0.000 0.350 N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.789 0.334 0.000 0.000 0.350 N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.960 0.342 0.000 0.000 0.350 N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.483 0.000 0.000 0.000 0.000 N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.357 0.000 0.000 0.000 0.000 N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.843 0.013 0.000 1.800 0.000 N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.971 0.009 0.000 1.800 0.000 C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.143 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.545 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.201 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 -56.886 4.209 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.067 -0.634 0.000 0.000 -0.650 C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.153 -0.716 0.501 -0.410 -0.535 C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.066 -0.700 0.501 -0.410 -0.535 C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.127 1.317 0.000 1.423 0.000 C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.523 0.005 0.000 1.423 0.000 C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.729 0.018 0.000 5.500 0.000 C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.479 0.022 0.000 6.000 0.000 C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.301 5.770 0.000 6.000 0.000 C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.871 0.362 0.362 1.978 0.000 C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.443 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 -114.210 0.342 0.000 0.000 0.350 C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.972 1.287 0.000 1.423 0.000 C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.367 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 -101.604 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.556 0.000 0.000 0.000 0.000 C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.336 0.013 0.000 6.000 0.000 C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.952 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 0 176.535 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 0.185 0.000 0.000 12.000 0.000 C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.799 0.000 0.000 0.000 0.000 C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.065 0.285 0.000 0.000 0.350 C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.316 0.268 0.000 0.000 0.350 C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.240 -0.649 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.138 -0.649 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.165 -0.650 0.000 0.000 -0.650 C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.621 -0.647 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.751 -0.648 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.661 -0.647 0.000 0.000 -0.650 C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.883 5.736 0.000 6.000 0.000 C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.053 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.934 0.000 0.000 0.000 0.000 C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.046 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 -64.905 0.000 0.000 0.000 0.000 C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.252 0.047 0.000 1.800 0.000 C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.447 0.000 0.000 0.000 0.200 S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.053 0.000 0.000 12.000 0.000 S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.245 0.000 0.000 0.000 0.000 S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.536 0.000 0.000 0.000 0.000 S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.249 0.002 0.000 12.000 0.000 S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.603 0.001 0.000 12.000 0.000 C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.024 0.000 6.000 0.000 C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.246 0.019 0.000 6.000 0.000 C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.413 0.501 0.000 1.423 0.000 C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.735 0.025 0.000 6.000 0.000 C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.158 0.006 0.000 6.000 0.000 N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.077 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 97.998 0.563 -0.412 0.693 0.087 N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.119 0.279 -0.412 0.693 0.087 C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.449 0.022 0.000 6.000 0.000 O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.924 0.022 1.435 4.975 -0.454 O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.022 -0.075 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.169 -0.902 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.714 0.088 0.659 -1.407 0.308 C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.184 1.052 -0.294 5.805 1.342 O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.247 0.486 0.000 1.423 0.000 C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.419 0.002 -0.467 0.000 0.490 C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.208 -0.143 0.000 -0.184 0.220 C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.380 -0.129 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.720 -0.134 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.822 0.000 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.875 -0.140 0.000 -0.184 0.220 C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.949 -0.250 0.682 7.184 -0.935 C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.984 0.002 -1.244 5.482 0.365 O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.068 -0.469 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.123 0.000 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.744 -0.483 0.000 -0.624 0.330 C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.361 0.427 0.572 0.000 -0.304 C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.468 0.431 0.572 0.000 -0.304 O21 C20 #20 C22 #22 H15 7 3 1 5 0 -119.999 -0.583 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.943 0.966 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.189 -0.612 0.659 -1.407 0.308 C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.449 0.066 0.000 0.000 0.200 C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.810 -0.070 0.572 0.000 -0.304 C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.967 0.436 0.572 0.000 -0.304 O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.981 -0.184 0.682 7.184 -0.935 O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.735 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 0.706 0.001 0.000 7.000 0.000 C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.834 0.000 0.000 7.000 0.000 C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.991 0.002 0.000 7.000 0.000 C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.043 0.000 0.000 7.000 0.000 C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000 C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.148 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 0 118.306 0.065 0.000 -0.420 0.391 C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.942 0.391 0.000 -0.420 0.391 C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.092 0.000 0.000 7.000 0.000 C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.935 0.002 0.000 7.000 0.000 C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000 C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.919 0.000 0.000 7.000 0.000 C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.108 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.383 0.001 0.000 7.000 0.000 C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.136 0.001 0.000 1.800 0.000 C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.627 0.001 0.000 1.800 0.000 C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.190 0.001 0.000 7.000 0.000 C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.002 0.002 0.000 7.000 0.000 C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.642 0.000 0.000 7.000 0.000 C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.771 0.001 0.000 1.800 0.000 C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.466 0.001 0.000 1.800 0.000 C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.769 -0.325 0.000 -0.420 0.391 C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.133 0.000 0.000 -0.420 0.391 C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.219 0.001 0.000 7.000 0.000 C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.986 0.000 0.000 7.000 0.000 N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.264 0.000 0.000 7.000 0.000 N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.523 0.001 0.000 7.000 0.000 H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.306 0.335 0.000 0.000 0.344 H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.055 0.340 0.000 0.000 0.344 H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.929 0.000 0.000 12.000 0.000 H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.893 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 -0.472 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 48.182 117.612 -69.430 -41.402 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 -0.207 -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 1.817 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 -10.835 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 2.010 3.226 -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 2.106 -1.192 20.509 4.130 0.132 C24 #24 C10 #10 3.575 0.034 0.358 -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 -30.137 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 0.728 -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 1.982 3.224 -1.242 15.478 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 -21.834 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 -9.037 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 0.330 -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 2.983 0.850 1.606 -0.756 5.297 3.936 0.063 C33 #33 C30 #30 2.798 3.919 5.759 -1.839 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 -8.892 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 2.507 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 0.334 -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 -0.165 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 9.851 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 -9.161 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 0.765 -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 2.661 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 -0.365 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 0.041 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 -1.619 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 1.288 -0.529 -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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.78796 Bond Stretching 3.47846 Angle Bending 9.98022 Out-of-Plane Bending 0.77670 Stretch-Bend -0.85483 Bond Torsion Rotatable Bonds 4.07011 Ring Bonds 0.58602 Total Torsion 4.65613 Nonbonded vdW Repulsion 69.65194 vdW Attraction -32.61759 Net vdW 37.03435 Electrostatic -59.85899 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.035 10.748 S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.266 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 0.154 3.281 N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.158 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 0.431 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 0.155 5.573 C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.156 5.573 C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.204 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 0.242 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 0.246 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 0.425 5.573 C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.172 5.573 C8 #14 H7 #24 37 5 0 1.090 1.084 0.006 0.011 5.306 C9 #15 C10 #16 37 37 0 1.388 1.374 0.014 0.082 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 1.085 1.084 0.001 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 = 3.4785 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 113.605 120.924 -7.319 1.937 1.569 O1 S1 #1 N1 32 18 62 0 114.470 121.426 -6.956 1.475 1.326 O1 S1 #1 C1 32 18 37 0 104.016 105.280 -1.264 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 0 104.214 105.280 -1.066 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 0 116.935 114.618 2.317 0.142 1.229 C4 N2 #5 H5 37 40 28 0 113.646 110.288 3.358 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 0 112.558 109.160 3.398 0.138 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 0 115.677 118.713 -3.036 0.134 0.650 C11 N3 #6 H11 37 58 36 0 119.716 118.713 1.003 0.014 0.650 S1 C1 #7 C2 18 37 37 0 119.427 113.991 5.436 0.641 1.029 S1 C1 #7 C6 18 37 37 0 119.774 113.991 5.783 0.724 1.029 C2 C1 #7 C6 37 37 37 0 120.766 119.977 0.789 0.009 0.669 C1 C2 #8 C3 37 37 37 0 119.338 119.977 -0.639 0.006 0.669 C1 C2 #8 H1 37 37 5 0 120.501 120.571 -0.070 0.000 0.563 C3 C2 #8 H1 37 37 5 0 120.149 120.571 -0.422 0.002 0.563 C2 C3 #9 C4 37 37 37 0 120.756 119.977 0.779 0.009 0.669 C2 C3 #9 H2 37 37 5 0 118.902 120.571 -1.669 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 0 120.145 121.633 -1.488 0.051 1.045 C3 C4 #10 C5 37 37 37 0 118.847 119.977 -1.130 0.019 0.669 C4 C5 #11 C6 37 37 37 0 120.788 119.977 0.811 0.010 0.669 C4 C5 #11 H3 37 37 5 0 120.208 120.571 -0.363 0.002 0.563 C6 C5 #11 H3 37 37 5 0 119.003 120.571 -1.568 0.031 0.563 C1 C6 #12 C5 37 37 37 0 119.283 119.977 -0.694 0.007 0.669 C1 C6 #12 H4 37 37 5 0 120.729 120.571 0.158 0.000 0.563 C5 C6 #12 H4 37 37 5 0 119.978 120.571 -0.593 0.004 0.563 N1 C7 #13 N3 62 37 58 0 123.286 125.987 -2.701 0.166 1.016 N1 C7 #13 C8 62 37 37 0 120.376 124.384 -4.008 0.341 0.941 N3 C7 #13 C8 58 37 37 0 116.331 120.052 -3.721 0.316 1.014 C7 C8 #14 C9 37 37 37 0 120.698 119.977 0.721 0.008 0.669 C7 C8 #14 H7 37 37 5 0 119.823 120.571 -0.748 0.007 0.563 C9 C8 #14 H7 37 37 5 0 119.477 120.571 -1.094 0.015 0.563 C8 C9 #15 C10 37 37 37 0 119.637 119.977 -0.340 0.002 0.669 C8 C9 #15 H10 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C10 C9 #15 H10 37 37 5 0 120.491 120.571 -0.080 0.000 0.563 C9 C10 #16 C11 37 37 37 0 118.657 119.977 -1.320 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 0 120.661 120.571 0.090 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 0 116.182 113.316 2.866 0.123 0.699 C10 C11 #17 H8 37 37 5 0 123.756 120.571 3.185 0.122 0.563 TOTAL ANGLE STRAIN ENERGY = 9.9802 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 113.605 -7.319 0.007 -0.050 0.404 O2 S1 #1 O1 32 18 32 0 113.605 -7.319 0.019 -0.140 0.404 O1 S1 #1 N1 32 18 62 0 114.470 -6.956 0.007 -0.035 0.300 N1 S1 #1 O1 62 18 32 0 114.470 -6.956 0.027 -0.142 0.300 O1 S1 #1 C1 32 18 37 0 104.016 -1.264 0.007 -0.006 0.300 C1 S1 #1 O1 37 18 32 0 104.016 -1.264 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 0 104.214 -1.066 0.019 -0.015 0.300 C1 S1 #1 O2 37 18 32 0 104.214 -1.066 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 0 116.935 2.317 0.027 0.079 0.500 C7 N1 #4 S1 37 62 18 0 116.935 2.317 0.018 0.031 0.300 C4 N2 #5 H5 37 40 28 0 113.646 3.358 0.003 0.010 0.423 H5 N2 #5 C4 28 40 37 0 113.646 3.358 -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 0 112.558 3.398 -0.003 -0.002 0.094 H6 N2 #5 H5 28 40 28 0 112.558 3.398 -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 0 115.677 -3.036 0.029 -0.067 0.300 H11 N3 #6 C7 36 58 37 0 115.677 -3.036 0.017 -0.013 0.100 C11 N3 #6 H11 37 58 36 0 119.716 1.003 0.009 0.007 0.300 H11 N3 #6 C11 36 58 37 0 119.716 1.003 0.017 0.004 0.100 S1 C1 #7 C2 18 37 37 0 119.427 5.436 0.026 0.179 0.500 C2 C1 #7 S1 37 37 18 0 119.427 5.436 0.020 0.082 0.300 S1 C1 #7 C6 18 37 37 0 119.774 5.783 0.026 0.191 0.500 C6 C1 #7 S1 37 37 18 0 119.774 5.783 0.020 0.088 0.300 C2 C1 #7 C6 37 37 37 0 120.766 0.789 0.020 -0.016 -0.411 C6 C1 #7 C2 37 37 37 0 120.766 0.789 0.020 -0.016 -0.411 C1 C2 #8 C3 37 37 37 0 119.338 -0.639 0.020 0.013 -0.411 C3 C2 #8 C1 37 37 37 0 119.338 -0.639 0.023 0.015 -0.411 C1 C2 #8 H1 37 37 5 0 120.501 -0.070 0.020 -0.001 0.250 H1 C2 #8 C1 5 37 37 0 120.501 -0.070 0.003 0.000 0.279 C3 C2 #8 H1 37 37 5 0 120.149 -0.422 0.023 -0.006 0.250 H1 C2 #8 C3 5 37 37 0 120.149 -0.422 0.003 -0.001 0.279 C2 C3 #9 C4 37 37 37 0 120.756 0.779 0.023 -0.019 -0.411 C4 C3 #9 C2 37 37 37 0 120.756 0.779 0.025 -0.020 -0.411 C2 C3 #9 H2 37 37 5 0 118.902 -1.669 0.023 -0.024 0.250 H2 C3 #9 C2 5 37 37 0 118.902 -1.669 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 0 120.145 -1.488 0.003 -0.009 0.901 C5 C4 #10 N2 37 37 40 0 120.145 -1.488 0.025 -0.041 0.429 C3 C4 #10 C5 37 37 37 0 118.847 -1.130 0.025 0.029 -0.411 C5 C4 #10 C3 37 37 37 0 118.847 -1.130 0.025 0.030 -0.411 C4 C5 #11 C6 37 37 37 0 120.788 0.811 0.025 -0.021 -0.411 C6 C5 #11 C4 37 37 37 0 120.788 0.811 0.023 -0.020 -0.411 C4 C5 #11 H3 37 37 5 0 120.208 -0.363 0.025 -0.006 0.250 H3 C5 #11 C4 5 37 37 0 120.208 -0.363 0.002 -0.001 0.279 C6 C5 #11 H3 37 37 5 0 119.003 -1.568 0.023 -0.023 0.250 H3 C5 #11 C6 5 37 37 0 119.003 -1.568 0.002 -0.003 0.279 C1 C6 #12 C5 37 37 37 0 119.283 -0.694 0.020 0.014 -0.411 C5 C6 #12 C1 37 37 37 0 119.283 -0.694 0.023 0.017 -0.411 C1 C6 #12 H4 37 37 5 0 120.729 0.158 0.020 0.002 0.250 H4 C6 #12 C1 5 37 37 0 120.729 0.158 0.002 0.000 0.279 C5 C6 #12 H4 37 37 5 0 119.978 -0.593 0.023 -0.009 0.250 H4 C6 #12 C5 5 37 37 0 119.978 -0.593 0.002 -0.001 0.279 N1 C7 #13 N3 62 37 58 0 123.286 -2.701 0.018 -0.036 0.300 N3 C7 #13 N1 58 37 62 0 123.286 -2.701 0.029 -0.059 0.300 N1 C7 #13 C8 62 37 37 0 120.376 -4.008 0.018 -0.054 0.300 C8 C7 #13 N1 37 37 62 0 120.376 -4.008 0.034 -0.102 0.300 N3 C7 #13 C8 58 37 37 0 116.331 -3.721 0.029 -0.082 0.300 C8 C7 #13 N3 37 37 58 0 116.331 -3.721 0.034 -0.094 0.300 C7 C8 #14 C9 37 37 37 0 120.698 0.721 0.034 -0.025 -0.411 C9 C8 #14 C7 37 37 37 0 120.698 0.721 0.021 -0.016 -0.411 C7 C8 #14 H7 37 37 5 0 119.823 -0.748 0.034 -0.016 0.250 H7 C8 #14 C7 5 37 37 0 119.823 -0.748 0.006 -0.003 0.279 C9 C8 #14 H7 37 37 5 0 119.477 -1.094 0.021 -0.015 0.250 H7 C8 #14 C9 5 37 37 0 119.477 -1.094 0.006 -0.004 0.279 C8 C9 #15 C10 37 37 37 0 119.637 -0.340 0.021 0.007 -0.411 C10 C9 #15 C8 37 37 37 0 119.637 -0.340 0.014 0.005 -0.411 C8 C9 #15 H10 37 37 5 0 119.871 -0.700 0.021 -0.009 0.250 H10 C9 #15 C8 5 37 37 0 119.871 -0.700 0.004 -0.002 0.279 C10 C9 #15 H10 37 37 5 0 120.491 -0.080 0.014 -0.001 0.250 H10 C9 #15 C10 5 37 37 0 120.491 -0.080 0.004 0.000 0.279 C9 C10 #16 C11 37 37 37 0 118.657 -1.320 0.014 0.020 -0.411 C11 C10 #16 C9 37 37 37 0 118.657 -1.320 0.012 0.016 -0.411 C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.014 0.001 0.250 H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.001 0.000 0.279 C11 C10 #16 H9 37 37 5 0 120.661 0.090 0.012 0.001 0.250 H9 C10 #16 C11 5 37 37 0 120.661 0.090 0.001 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 0 116.182 2.866 0.009 0.020 0.300 H8 C11 #17 N3 5 37 58 0 116.182 2.866 -0.001 -0.001 0.100 C10 C11 #17 H8 37 37 5 0 123.756 3.185 0.012 0.023 0.250 H8 C11 #17 C10 5 37 37 0 123.756 3.185 -0.001 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8548 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -44.044 0.170 0.004 C4 N2 H6 H5 #22 37 40 28 28 44.094 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 0.511 0.000 0.025 C7 N3 H11 C11 #17 37 58 36 37 -0.467 0.000 0.025 C11 N3 H11 C7 #13 37 58 36 37 0.485 0.000 0.025 S1 C1 C2 C6 #12 18 37 37 37 1.818 0.003 0.035 S1 C1 C6 C2 #8 18 37 37 37 -1.824 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 18 1.842 0.003 0.035 C1 C2 C3 H1 #18 37 37 37 5 -1.072 0.000 0.015 C1 C2 H1 C3 #9 37 37 5 37 1.084 0.000 0.015 C3 C2 H1 C1 #7 37 37 5 37 -1.080 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.222 0.000 0.015 C2 C3 H2 C4 #10 37 37 5 37 0.218 0.000 0.015 C4 C3 H2 C2 #8 37 37 5 37 -0.221 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 1.013 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 -0.925 0.001 0.035 N1 C7 C8 N3 #6 62 37 37 58 0.896 0.001 0.035 N3 C7 C8 N1 #4 58 37 37 62 -0.862 0.001 0.035 C7 C8 C9 H7 #24 37 37 37 5 0.520 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 -0.515 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 0.513 0.000 0.015 C8 C9 C10 H10 #27 37 37 37 5 0.208 0.000 0.015 C8 C9 H10 C10 #16 37 37 5 37 -0.208 0.000 0.015 C10 C9 H10 C8 #14 37 37 5 37 0.210 0.000 0.015 C9 C10 C11 H9 #26 37 37 37 5 -0.072 0.000 0.015 C9 C10 H9 C11 #17 37 37 5 37 0.073 0.000 0.015 C11 C10 H9 C9 #15 37 37 5 37 -0.073 0.000 0.015 N3 C11 C10 H8 #25 58 37 37 5 0.160 0.000 0.035 N3 C11 H8 C10 #16 58 37 5 37 -0.155 0.000 0.035 C10 C11 H8 N3 #6 37 37 5 58 0.167 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7767 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 15.401 0.254 0.000 3.600 0.000 S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.670 0.221 0.000 3.600 0.000 S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.597 0.000 0.000 7.000 0.000 S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.841 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 95.328 0.319 0.000 0.000 0.500 O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.484 -0.707 -0.173 -0.965 -0.610 O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.422 -0.639 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.152 0.171 0.000 0.000 0.500 O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.757 -0.565 -0.173 -0.965 -0.610 O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.149 -0.712 -0.173 -0.965 -0.610 N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.065 -1.358 0.000 -1.200 -0.300 N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.029 -1.358 0.000 -1.200 -0.300 N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.780 0.000 0.000 6.000 0.000 N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.788 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 0.614 0.001 0.000 7.000 0.000 N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.552 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 -0.985 0.002 0.000 7.000 0.000 N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.614 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.101 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.983 0.000 0.000 7.000 0.000 C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.959 0.251 0.000 0.000 0.500 C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.789 0.007 0.000 7.000 0.000 C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.958 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 1.766 0.007 0.000 7.000 0.000 C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.055 0.018 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.130 0.056 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.713 0.006 0.000 7.000 0.000 C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.743 3.015 0.715 2.628 3.355 C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.312 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 -160.974 1.065 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 -0.730 0.001 0.000 6.000 0.000 C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.449 0.001 0.000 6.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.249 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 1.252 0.003 0.000 6.000 0.000 C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.180 0.006 0.000 6.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.309 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.775 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.706 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.652 0.000 0.000 7.000 0.000 C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.681 0.003 0.000 6.000 0.000 C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000 H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.803 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 -0.108 0.000 0.000 7.000 0.000 H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.140 0.002 0.000 6.000 0.000 H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.210 0.000 0.000 7.000 0.000 H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.016 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.6561 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.755 37.034 69.652 -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 4.312 -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 2.922 4.504 -1.581 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 0.513 -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 3.944 5.792 -1.847 -0.079 4.193 0.068 C5 #11 S1 #1 4.066 -0.133 0.148 -0.282 -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 4.012 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 2.425 -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 4.562 -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 4.539 -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 4.357 -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 0.836 -0.480 10.763 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 0.862 -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 0.426 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 3.320 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 -1.972 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 2.468 -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 7.181 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -42.47323 Bond Stretching 1.89370 Angle Bending 14.13973 Out-of-Plane Bending 0.05390 Stretch-Bend -0.24420 Bond Torsion Rotatable Bonds 0.85669 Ring Bonds 2.58778 Total Torsion 3.44448 Nonbonded vdW Repulsion 41.28771 vdW Attraction -20.52364 Net vdW 20.76407 Electrostatic -82.52490 RMS gradient = 1.07E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.053 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 0.103 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 0.234 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 = 1.8937 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 109.711 106.926 2.785 0.200 1.197 C7 O3 #3 H23 1 6 21 0 102.331 106.503 -4.172 0.311 0.793 C2 N1 #4 C4 37 58 37 0 123.613 122.710 0.903 0.018 0.996 C2 N1 #4 H3 37 58 36 0 117.460 118.713 -1.253 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 0 123.796 131.858 -8.062 1.451 0.964 O1 C1 #5 C8 35 37 37 0 121.870 131.858 -9.988 2.255 0.964 C2 C1 #5 C8 37 37 37 0 114.322 119.977 -5.655 0.488 0.669 N1 C2 #6 C1 58 37 37 0 120.743 120.052 0.691 0.011 1.014 N1 C2 #6 C3 58 37 1 0 117.251 116.528 0.723 0.012 1.027 C1 C2 #6 C3 37 37 1 0 121.996 120.419 1.577 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 0 110.452 109.491 0.961 0.013 0.627 C2 C3 #7 H133 37 1 5 0 110.531 109.491 1.040 0.015 0.627 H131 C3 #7 H132 5 1 5 0 107.680 108.836 -1.156 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 0 109.529 108.836 0.693 0.005 0.516 N1 C4 #8 C5 58 37 37 0 118.769 120.052 -1.283 0.037 1.014 N1 C4 #8 H14 58 37 5 0 117.082 113.316 3.766 0.212 0.699 C5 C4 #8 H14 37 37 5 0 124.146 120.571 3.575 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 0 118.972 119.977 -1.005 0.015 0.669 C6 C5 #9 C8 1 37 37 0 109.798 120.419 -10.621 2.133 0.803 O2 C6 #10 C5 6 1 37 0 104.659 107.978 -3.319 0.217 0.878 O2 C6 #10 H161 6 1 5 0 108.860 108.577 0.283 0.001 0.781 O2 C6 #10 H162 6 1 5 0 108.690 108.577 0.113 0.000 0.781 C5 C6 #10 H161 37 1 5 0 111.642 109.491 2.151 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 0 110.304 108.836 1.468 0.024 0.516 O2 C7 #11 O3 6 1 6 0 110.796 111.368 -0.572 0.008 1.156 O2 C7 #11 C8 6 1 37 0 104.269 107.978 -3.709 0.272 0.878 O2 C7 #11 H17 6 1 5 0 108.640 108.577 0.063 0.000 0.781 O3 C7 #11 C8 6 1 37 0 109.448 107.978 1.470 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 0 112.953 109.491 3.462 0.161 0.627 C1 C8 #12 C5 37 37 37 0 123.509 119.977 3.532 0.178 0.669 C1 C8 #12 C7 37 37 1 0 127.917 120.419 7.498 0.938 0.803 C5 C8 #12 C7 37 37 1 0 108.481 120.419 -11.938 2.718 0.803 TOTAL ANGLE STRAIN ENERGY = 14.1397 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 109.711 2.785 0.018 0.039 0.309 C7 O2 #2 C6 1 6 1 0 109.711 2.785 0.028 0.061 0.309 C7 O3 #3 H23 1 6 21 0 102.331 -4.172 -0.004 0.011 0.256 H23 O3 #3 C7 21 6 1 0 102.331 -4.172 0.010 -0.015 0.143 C2 N1 #4 C4 37 58 37 0 123.613 0.903 0.024 0.016 0.300 C4 N1 #4 C2 37 58 37 0 123.613 0.903 0.014 0.010 0.300 C2 N1 #4 H3 37 58 36 0 117.460 -1.253 0.024 -0.022 0.300 H3 N1 #4 C2 36 58 37 0 117.460 -1.253 -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 0 123.796 -8.062 0.009 -0.053 0.300 C2 C1 #5 O1 37 37 35 0 123.796 -8.062 0.037 -0.226 0.300 O1 C1 #5 C8 35 37 37 0 121.870 -9.988 0.009 -0.066 0.300 C8 C1 #5 O1 37 37 35 0 121.870 -9.988 0.025 -0.186 0.300 C2 C1 #5 C8 37 37 37 0 114.322 -5.655 0.037 0.217 -0.411 C8 C1 #5 C2 37 37 37 0 114.322 -5.655 0.025 0.145 -0.411 N1 C2 #6 C1 58 37 37 0 120.743 0.691 0.024 0.012 0.300 C1 C2 #6 N1 37 37 58 0 120.743 0.691 0.037 0.019 0.300 N1 C2 #6 C3 58 37 1 0 117.251 0.723 0.024 0.013 0.300 C3 C2 #6 N1 1 37 58 0 117.251 0.723 0.017 0.009 0.300 C1 C2 #6 C3 37 37 1 0 121.996 1.577 0.037 0.046 0.311 C3 C2 #6 C1 1 37 37 0 121.996 1.577 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 0 110.452 0.961 0.017 0.011 0.287 H132 C3 #7 C2 5 1 37 0 110.452 0.961 0.002 0.000 0.074 C2 C3 #7 H133 37 1 5 0 110.531 1.040 0.017 0.012 0.287 H133 C3 #7 C2 5 1 37 0 110.531 1.040 0.002 0.000 0.074 H131 C3 #7 H132 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115 H132 C3 #7 H131 5 1 5 0 107.680 -1.156 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 0 109.529 0.693 0.002 0.000 0.115 H133 C3 #7 H132 5 1 5 0 109.529 0.693 0.002 0.000 0.115 N1 C4 #8 C5 58 37 37 0 118.769 -1.283 0.014 -0.014 0.300 C5 C4 #8 N1 37 37 58 0 118.769 -1.283 -0.008 0.007 0.300 N1 C4 #8 H14 58 37 5 0 117.082 3.766 0.014 0.040 0.300 H14 C4 #8 N1 5 37 58 0 117.082 3.766 -0.002 -0.002 0.100 C5 C4 #8 H14 37 37 5 0 124.146 3.575 -0.008 -0.017 0.250 H14 C4 #8 C5 5 37 37 0 124.146 3.575 -0.002 -0.005 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 0 118.972 -1.005 -0.008 -0.008 -0.411 C8 C5 #9 C4 37 37 37 0 118.972 -1.005 0.006 0.006 -0.411 C6 C5 #9 C8 1 37 37 0 109.798 -10.621 -0.009 0.119 0.485 C8 C5 #9 C6 37 37 1 0 109.798 -10.621 0.006 -0.051 0.311 O2 C6 #10 C5 6 1 37 0 104.659 -3.319 0.018 -0.046 0.310 C5 C6 #10 O2 37 1 6 0 104.659 -3.319 -0.009 0.012 0.160 O2 C6 #10 H161 6 1 5 0 108.860 0.283 0.018 0.006 0.436 H161 C6 #10 O2 5 1 6 0 108.860 0.283 0.001 0.000 0.013 O2 C6 #10 H162 6 1 5 0 108.690 0.113 0.018 0.002 0.436 H162 C6 #10 O2 5 1 6 0 108.690 0.113 0.000 0.000 0.013 C5 C6 #10 H161 37 1 5 0 111.642 2.151 -0.009 -0.014 0.287 H161 C6 #10 C5 5 1 37 0 111.642 2.151 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 0 110.304 1.468 0.001 0.000 0.115 H162 C6 #10 H161 5 1 5 0 110.304 1.468 0.000 0.000 0.115 O2 C7 #11 O3 6 1 6 0 110.796 -0.572 0.028 -0.013 0.320 O3 C7 #11 O2 6 1 6 0 110.796 -0.572 -0.004 0.002 0.320 O2 C7 #11 C8 6 1 37 0 104.269 -3.709 0.028 -0.081 0.310 C8 C7 #11 O2 37 1 6 0 104.269 -3.709 0.015 -0.022 0.160 O2 C7 #11 H17 6 1 5 0 108.640 0.063 0.028 0.002 0.436 H17 C7 #11 O2 5 1 6 0 108.640 0.063 0.001 0.000 0.013 O3 C7 #11 C8 6 1 37 0 109.448 1.470 -0.004 -0.005 0.310 C8 C7 #11 O3 37 1 6 0 109.448 1.470 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 0 112.953 3.462 0.015 0.036 0.287 H17 C7 #11 C8 5 1 37 0 112.953 3.462 0.001 0.001 0.074 C1 C8 #12 C5 37 37 37 0 123.509 3.532 0.025 -0.090 -0.411 C5 C8 #12 C1 37 37 37 0 123.509 3.532 0.006 -0.022 -0.411 C1 C8 #12 C7 37 37 1 0 127.917 7.498 0.025 0.145 0.311 C7 C8 #12 C1 1 37 37 0 127.917 7.498 0.015 0.133 0.485 C5 C8 #12 C7 37 37 1 0 108.481 -11.938 0.006 -0.057 0.311 C7 C8 #12 C5 1 37 37 0 108.481 -11.938 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 1.026 0.001 0.025 C2 N1 H3 C4 #8 37 58 36 37 -0.963 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 -1.137 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 0.966 0.001 0.035 C1 C2 C3 N1 #4 37 37 1 58 -1.013 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 2.837 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 0 176.858 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 12.056 0.000 0.000 0.000 0.000 O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.298 -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 -101.036 -0.033 0.229 -0.710 0.722 O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.749 0.005 0.000 0.000 0.150 O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.818 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 -116.472 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 -0.310 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 62.389 -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 56.911 -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 -0.278 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 70.955 -0.344 0.000 -0.420 0.391 C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.644 -0.262 0.000 -0.420 0.391 C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.988 0.002 0.000 7.000 0.000 C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.758 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 -126.522 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 0 137.308 0.683 0.571 0.319 0.570 C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.035 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 0 101.663 0.982 0.571 0.319 0.570 C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.161 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 0 129.860 0.118 0.000 -0.420 0.391 C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.861 1.190 0.712 1.320 -0.507 H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.189 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 = 3.4445 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -60.904 20.764 41.288 -20.524 -82.525 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 35.118 4.012 0.065 O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.348 4.012 0.065 N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.190 4.049 0.066 C1 #5 O2 #2 3.693 -0.050 0.140 -0.190 6.371 3.936 0.063 C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.084 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 3.650 -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 3.695 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 4.682 6.752 -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 -24.763 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 1.706 2.838 -1.131 -47.721 4.141 0.069 C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.927 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 4.984 -1.631 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 -43.817 2.768 0.016 H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.446 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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -70.08179 Bond Stretching 1.16955 Angle Bending 8.32933 Out-of-Plane Bending -0.00771 Stretch-Bend 0.06335 Bond Torsion Rotatable Bonds 0.00185 Ring Bonds 2.48289 Total Torsion 2.48474 Nonbonded vdW Repulsion 38.07441 vdW Attraction -21.35836 Net vdW 16.71604 Electrostatic -98.83709 RMS gradient = 1.74E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.042 12.950 C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.006 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 1.225 1.222 0.003 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 0.010 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 0.175 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 = 1.1696 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 121.384 120.703 0.681 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 0 121.872 118.916 2.956 0.188 1.004 N1 C1 #2 O1 10 3 7 0 124.010 127.152 -3.142 0.201 0.907 N1 C1 #2 N2 10 3 10 0 115.814 114.923 0.891 0.028 1.612 O1 C1 #2 N2 7 3 10 0 120.173 127.152 -6.979 1.016 0.907 C1 N2 #4 C2 3 10 3 0 126.374 120.274 6.100 0.554 0.709 C1 N2 #4 H2 3 10 28 0 116.664 120.277 -3.613 0.169 0.575 C2 N2 #4 H2 3 10 28 0 116.926 120.277 -3.351 0.145 0.575 N2 C2 #5 O2 10 3 7 0 122.341 127.152 -4.811 0.476 0.907 N2 C2 #5 C3 10 3 2 1 114.792 111.721 3.071 0.211 1.042 O2 C2 #5 C3 7 3 2 1 122.866 122.623 0.243 0.001 0.936 C2 C3 #7 F1 3 2 11 1 117.708 112.876 4.832 0.569 1.150 C2 C3 #7 C4 3 2 2 1 119.821 111.297 8.524 0.816 0.545 F1 C3 #7 C4 11 2 2 0 122.470 119.100 3.370 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 0 118.195 114.859 3.336 0.159 0.667 C3 C4 #9 H4 2 2 5 0 120.019 121.004 -0.985 0.011 0.535 N1 C5 #10 C6 10 1 1 0 112.888 109.960 2.928 0.193 1.050 N1 C5 #10 O3 10 1 6 0 110.618 108.568 2.050 0.130 1.432 N1 C5 #10 H5 10 1 5 0 108.196 107.646 0.550 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 0 110.299 110.549 -0.250 0.001 0.636 O3 C5 #10 H5 6 1 5 0 107.874 108.577 -0.703 0.009 0.781 C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.881 0.851 C5 C6 #11 H61 1 1 5 0 114.546 110.549 3.997 0.217 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 0 113.138 110.549 2.589 0.092 0.636 C7 C6 #11 H62 1 1 5 0 108.987 110.549 -1.562 0.034 0.636 H61 C6 #11 H62 5 1 5 0 107.806 108.836 -1.030 0.012 0.516 C6 C7 #12 C8 1 1 1 0 101.668 109.608 -7.940 1.241 0.851 C6 C7 #12 H71 1 1 5 0 109.836 110.549 -0.713 0.007 0.636 C6 C7 #12 H72 1 1 5 0 113.631 110.549 3.082 0.130 0.636 C8 C7 #12 H71 1 1 5 0 110.173 110.549 -0.376 0.002 0.636 C8 C7 #12 H72 1 1 5 0 113.008 110.549 2.459 0.083 0.636 H71 C7 #12 H72 5 1 5 0 108.390 108.836 -0.446 0.002 0.516 C7 C8 #13 O3 1 1 6 0 106.251 108.133 -1.882 0.078 0.992 C7 C8 #13 H81 1 1 5 0 112.703 110.549 2.154 0.064 0.636 C7 C8 #13 H82 1 1 5 0 111.359 110.549 0.810 0.009 0.636 O3 C8 #13 H81 6 1 5 0 109.701 108.577 1.124 0.021 0.781 O3 C8 #13 H82 6 1 5 0 107.988 108.577 -0.589 0.006 0.781 H81 C8 #13 H82 5 1 5 0 108.712 108.836 -0.124 0.000 0.516 C5 O3 #14 C8 1 6 1 0 108.498 106.926 1.572 0.064 1.197 TOTAL ANGLE STRAIN ENERGY = 8.3293 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 121.384 0.681 0.024 0.012 0.300 C4 N1 #1 C1 2 10 3 0 121.384 0.681 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 0 121.872 2.956 0.023 0.051 0.300 C5 N1 #1 C4 1 10 2 0 121.872 2.956 0.027 0.060 0.300 N1 C1 #2 O1 10 3 7 0 124.010 -3.142 0.024 -0.067 0.353 O1 C1 #2 N1 7 3 10 0 124.010 -3.142 0.007 -0.041 0.771 N1 C1 #2 N2 10 3 10 0 115.814 0.891 0.024 0.056 1.050 N2 C1 #2 N1 10 3 10 0 115.814 0.891 0.004 0.009 1.050 O1 C1 #2 N2 7 3 10 0 120.173 -6.979 0.007 -0.092 0.771 N2 C1 #2 O1 10 3 7 0 120.173 -6.979 0.004 -0.024 0.353 C1 N2 #4 C2 3 10 3 0 126.374 6.100 0.004 -0.013 -0.219 C2 N2 #4 C1 3 10 3 0 126.374 6.100 0.001 -0.005 -0.219 C1 N2 #4 H2 3 10 28 0 116.664 -3.613 0.004 -0.005 0.137 H2 N2 #4 C1 28 10 3 0 116.664 -3.613 -0.007 0.004 0.066 C2 N2 #4 H2 3 10 28 0 116.926 -3.351 0.001 -0.002 0.137 H2 N2 #4 C2 28 10 3 0 116.926 -3.351 -0.007 0.004 0.066 N2 C2 #5 O2 10 3 7 0 122.341 -4.811 0.001 -0.006 0.353 O2 C2 #5 N2 7 3 10 0 122.341 -4.811 0.003 -0.032 0.771 N2 C2 #5 C3 10 3 2 1 114.792 3.071 0.001 0.006 0.600 C3 C2 #5 N2 2 3 10 1 114.792 3.071 0.006 0.014 0.298 O2 C2 #5 C3 7 3 2 1 122.866 0.243 0.003 0.002 0.794 C3 C2 #5 O2 2 3 7 1 122.866 0.243 0.006 0.001 0.214 C2 C3 #7 F1 3 2 11 1 117.708 4.832 0.006 0.022 0.300 F1 C3 #7 C2 11 2 3 1 117.708 4.832 -0.005 -0.017 0.300 C2 C3 #7 C4 3 2 2 2 119.821 8.524 0.006 0.014 0.112 C4 C3 #7 C2 2 2 3 2 119.821 8.524 -0.001 -0.002 0.155 F1 C3 #7 C4 11 2 2 0 122.470 3.370 -0.005 -0.012 0.300 C4 C3 #7 F1 2 2 11 0 122.470 3.370 -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 0 118.195 3.336 0.023 0.057 0.300 H4 C4 #9 N1 5 2 10 0 118.195 3.336 0.002 0.001 0.100 C3 C4 #9 H4 2 2 5 0 120.019 -0.985 -0.001 0.000 0.207 H4 C4 #9 C3 5 2 2 0 120.019 -0.985 0.002 -0.001 0.157 N1 C5 #10 C6 10 1 1 0 112.888 2.928 0.027 0.067 0.338 C6 C5 #10 N1 1 1 10 0 112.888 2.928 0.019 0.027 0.187 N1 C5 #10 O3 10 1 6 0 110.618 2.050 0.027 0.041 0.300 O3 C5 #10 N1 6 1 10 0 110.618 2.050 0.022 0.035 0.300 N1 C5 #10 H5 10 1 5 0 108.196 0.550 0.027 0.010 0.261 H5 C5 #10 N1 5 1 10 0 108.196 0.550 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 0 110.299 -0.250 0.019 -0.003 0.227 H5 C5 #10 C6 5 1 1 0 110.299 -0.250 0.003 0.000 0.070 O3 C5 #10 H5 6 1 5 0 107.874 -0.703 0.022 -0.017 0.436 H5 C5 #10 O3 5 1 6 0 107.874 -0.703 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 0 114.546 3.997 0.019 0.044 0.227 H61 C6 #11 C5 5 1 1 0 114.546 3.997 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 0 113.138 2.589 0.000 0.001 0.227 H61 C6 #11 C7 5 1 1 0 113.138 2.589 0.001 0.000 0.070 C7 C6 #11 H62 1 1 5 0 108.987 -1.562 0.000 0.000 0.227 H62 C6 #11 C7 5 1 1 0 108.987 -1.562 0.004 -0.001 0.070 H61 C6 #11 H62 5 1 5 0 107.806 -1.030 0.001 0.000 0.115 H62 C6 #11 H61 5 1 5 0 107.806 -1.030 0.004 -0.001 0.115 C6 C7 #12 C8 1 1 1 0 101.668 -7.940 0.000 -0.002 0.206 C8 C7 #12 C6 1 1 1 0 101.668 -7.940 0.002 -0.010 0.206 C6 C7 #12 H71 1 1 5 0 109.836 -0.713 0.000 0.000 0.227 H71 C7 #12 C6 5 1 1 0 109.836 -0.713 0.003 0.000 0.070 C6 C7 #12 H72 1 1 5 0 113.631 3.082 0.000 0.001 0.227 H72 C7 #12 C6 5 1 1 0 113.631 3.082 0.000 0.000 0.070 C8 C7 #12 H71 1 1 5 0 110.173 -0.376 0.002 -0.001 0.227 H71 C7 #12 C8 5 1 1 0 110.173 -0.376 0.003 0.000 0.070 C8 C7 #12 H72 1 1 5 0 113.008 2.459 0.002 0.003 0.227 H72 C7 #12 C8 5 1 1 0 113.008 2.459 0.000 0.000 0.070 H71 C7 #12 H72 5 1 5 0 108.390 -0.446 0.003 0.000 0.115 H72 C7 #12 H71 5 1 5 0 108.390 -0.446 0.000 0.000 0.115 C7 C8 #13 O3 1 1 6 0 106.251 -1.882 0.002 -0.002 0.173 O3 C8 #13 C7 6 1 1 0 106.251 -1.882 0.015 -0.030 0.417 C7 C8 #13 H81 1 1 5 0 112.703 2.154 0.002 0.003 0.227 H81 C8 #13 C7 5 1 1 0 112.703 2.154 0.000 0.000 0.070 C7 C8 #13 H82 1 1 5 0 111.359 0.810 0.002 0.001 0.227 H82 C8 #13 C7 5 1 1 0 111.359 0.810 0.002 0.000 0.070 O3 C8 #13 H81 6 1 5 0 109.701 1.124 0.015 0.019 0.436 H81 C8 #13 O3 5 1 6 0 109.701 1.124 0.000 0.000 0.013 O3 C8 #13 H82 6 1 5 0 107.988 -0.589 0.015 -0.010 0.436 H82 C8 #13 O3 5 1 6 0 107.988 -0.589 0.002 0.000 0.013 H81 C8 #13 H82 5 1 5 0 108.712 -0.124 0.000 0.000 0.115 H82 C8 #13 H81 5 1 5 0 108.712 -0.124 0.002 0.000 0.115 C5 O3 #14 C8 1 6 1 0 108.498 1.572 0.022 0.027 0.309 C8 O3 #14 C5 1 6 1 0 108.498 1.572 0.015 0.018 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0633 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.544 0.001 0.113 N1 C1 N2 O1 #3 10 3 10 7 0.501 0.001 0.113 O1 C1 N2 N1 #1 7 3 10 10 -0.521 0.001 0.113 C1 N2 C2 H2 #15 3 10 3 28 2.041 -0.003 -0.030 C1 N2 H2 C2 #5 3 10 28 3 -1.839 -0.002 -0.030 C2 N2 H2 C1 #2 3 10 28 3 1.843 -0.002 -0.030 N2 C2 O2 C3 #7 10 3 7 2 -0.365 0.000 0.116 N2 C2 C3 O2 #6 10 3 2 7 0.339 0.000 0.116 O2 C2 C3 N2 #4 7 3 2 10 -0.367 0.000 0.116 C2 C3 F1 C4 #9 3 2 11 2 -0.293 0.000 0.020 C2 C3 C4 F1 #8 3 2 2 11 0.299 0.000 0.020 F1 C3 C4 C2 #5 11 2 2 3 -0.307 0.000 0.020 N1 C4 C3 H4 #16 10 2 2 5 0.254 0.000 0.020 N1 C4 H4 C3 #7 10 2 5 2 -0.245 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 -2.089 0.008 0.000 6.000 0.000 N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.805 0.000 0.000 3.495 1.291 N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.222 0.000 0.000 12.000 0.000 N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.868 0.000 0.000 12.000 0.000 N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.450 0.214 0.000 0.000 0.300 N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.757 0.271 0.000 0.000 0.427 N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.837 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 -0.810 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 -78.486 0.256 -1.027 0.694 0.948 C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.829 0.210 0.000 0.000 1.000 C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.869 -1.148 -2.099 1.363 0.021 C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.061 -0.001 0.776 -0.585 -0.145 C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.538 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 -0.384 0.981 1.435 4.975 -0.454 N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.629 0.005 0.000 6.000 0.000 N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.722 0.000 0.000 6.000 0.000 N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.816 0.000 0.000 2.500 0.000 N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.521 0.475 0.095 1.583 0.380 C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.929 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 -0.588 0.000 0.000 2.500 0.000 O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.075 0.001 0.362 1.978 0.000 C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.249 0.001 -0.287 7.142 0.120 C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.805 0.003 0.000 6.000 0.000 F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.425 0.001 0.000 12.000 0.000 C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.598 0.222 0.000 0.000 0.300 C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.088 0.224 0.000 0.000 0.300 C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.048 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 -34.992 0.369 0.144 -0.547 1.126 C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.677 -0.175 0.639 -0.630 0.264 C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.727 0.014 0.639 -0.630 0.264 C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.650 -0.391 0.000 0.243 -0.596 C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.749 0.543 0.571 0.319 0.570 C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.922 0.959 0.571 0.319 0.570 C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.271 -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 0 155.783 0.015 0.639 -0.630 0.264 C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.737 -0.175 0.639 -0.630 0.264 C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.377 0.036 0.000 0.000 0.054 C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.381 0.013 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.133 0.012 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.952 -0.173 0.639 -0.630 0.264 C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.867 0.953 0.571 0.319 0.570 O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.584 0.435 -0.654 1.072 0.279 O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.335 0.913 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.812 0.740 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.777 0.213 -0.654 1.072 0.279 H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.412 -1.034 0.284 -1.386 0.314 H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.669 0.230 0.284 -1.386 0.314 H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.465 -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 -162.379 -0.058 0.284 -1.386 0.314 H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.783 -0.269 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.360 -0.223 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.840 -0.062 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.051 -1.104 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.429 -0.257 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.4847 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 2.797 2.104 3.376 -1.272 -25.266 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 3.827 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 27.524 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 -26.037 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 -1.293 2.048 3.936 0.063 H2 #15 O1 #3 2.448 -0.019 0.018 -0.038 -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 3.424 -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 1.702 -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 3.254 -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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.27498 Bond Stretching 2.67257 Angle Bending 9.34419 Out-of-Plane Bending 0.30285 Stretch-Bend 1.30560 Bond Torsion Rotatable Bonds 9.63346 Ring Bonds 0.25425 Total Torsion 9.88771 Nonbonded vdW Repulsion 52.60232 vdW Attraction -24.82255 Net vdW 27.77977 Electrostatic -18.01772 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.234 5.573 C1 #1 C6 #6 37 37 0 1.403 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 1.403 1.374 0.029 0.329 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 0.332 5.573 C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.469 4.705 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.263 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 = 2.6726 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.905 119.977 -1.072 0.017 0.669 C2 C1 #1 C7 37 37 3 1 123.862 114.475 9.387 1.440 0.798 C6 C1 #1 C7 37 37 3 1 117.225 114.475 2.750 0.130 0.798 C1 C2 #2 C3 37 37 37 0 121.627 119.977 1.650 0.039 0.669 C1 C2 #2 N1 37 37 45 0 120.687 112.337 8.350 1.603 1.114 C3 C2 #2 N1 37 37 45 0 117.598 112.337 5.261 0.651 1.114 C2 C3 #3 C4 37 37 37 0 118.614 119.977 -1.363 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 0 121.188 120.571 0.617 0.005 0.563 C3 C4 #4 C5 37 37 37 0 120.627 119.977 0.650 0.006 0.669 C3 C4 #4 N2 37 37 45 0 119.710 112.337 7.373 1.259 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 0 119.812 119.977 -0.165 0.000 0.669 C4 C5 #5 H51 37 37 5 0 121.226 120.571 0.655 0.005 0.563 C6 C5 #5 H51 37 37 5 0 118.962 120.571 -1.609 0.032 0.563 C1 C6 #6 C5 37 37 37 0 120.394 119.977 0.417 0.003 0.669 C1 C6 #6 H61 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C5 C6 #6 H61 37 37 5 0 119.470 120.571 -1.101 0.015 0.563 C1 C7 #7 O1 37 3 6 1 111.266 102.881 8.385 1.172 0.808 C1 C7 #7 O2 37 3 7 1 125.634 119.968 5.666 0.496 0.734 O1 C7 #7 O2 6 3 7 0 122.873 124.425 -1.552 0.062 1.155 C7 O1 #8 H1 3 6 24 0 105.103 111.948 -6.845 0.627 0.583 C2 N1 #10 O3 37 45 32 0 116.876 117.857 -0.981 0.028 1.298 C2 N1 #10 O4 37 45 32 0 117.002 117.857 -0.855 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 0 117.455 117.857 -0.402 0.005 1.298 C4 N2 #13 O6 37 45 32 0 117.628 117.857 -0.229 0.001 1.298 O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467 TOTAL ANGLE STRAIN ENERGY = 9.3442 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.905 -1.072 0.025 0.027 -0.411 C6 C1 #1 C2 37 37 37 0 118.905 -1.072 0.029 0.032 -0.411 C2 C1 #1 C7 37 37 3 1 123.862 9.387 0.025 0.127 0.217 C7 C1 #1 C2 3 37 37 1 123.862 9.387 0.017 0.073 0.179 C6 C1 #1 C7 37 37 3 1 117.225 2.750 0.029 0.044 0.217 C7 C1 #1 C6 3 37 37 1 117.225 2.750 0.017 0.021 0.179 C1 C2 #2 C3 37 37 37 0 121.627 1.650 0.025 -0.042 -0.411 C3 C2 #2 C1 37 37 37 0 121.627 1.650 0.029 -0.050 -0.411 C1 C2 #2 N1 37 37 45 0 120.687 8.350 0.025 0.156 0.300 N1 C2 #2 C1 45 37 37 0 120.687 8.350 0.019 0.119 0.300 C3 C2 #2 N1 37 37 45 0 117.598 5.261 0.029 0.117 0.300 N1 C2 #2 C3 45 37 37 0 117.598 5.261 0.019 0.075 0.300 C2 C3 #3 C4 37 37 37 0 118.614 -1.363 0.029 0.042 -0.411 C4 C3 #3 C2 37 37 37 0 118.614 -1.363 0.027 0.037 -0.411 C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.029 -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 0 121.188 0.617 0.027 0.010 0.250 H31 C3 #3 C4 5 37 37 0 121.188 0.617 0.006 0.002 0.279 C3 C4 #4 C5 37 37 37 0 120.627 0.650 0.027 -0.018 -0.411 C5 C4 #4 C3 37 37 37 0 120.627 0.650 0.030 -0.020 -0.411 C3 C4 #4 N2 37 37 45 0 119.710 7.373 0.027 0.147 0.300 N2 C4 #4 C3 45 37 37 0 119.710 7.373 0.039 0.215 0.300 C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.164 0.300 N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.213 0.300 C4 C5 #5 C6 37 37 37 0 119.812 -0.165 0.030 0.005 -0.411 C6 C5 #5 C4 37 37 37 0 119.812 -0.165 0.026 0.004 -0.411 C4 C5 #5 H51 37 37 5 0 121.226 0.655 0.030 0.012 0.250 H51 C5 #5 C4 5 37 37 0 121.226 0.655 0.006 0.003 0.279 C6 C5 #5 H51 37 37 5 0 118.962 -1.609 0.026 -0.027 0.250 H51 C5 #5 C6 5 37 37 0 118.962 -1.609 0.006 -0.007 0.279 C1 C6 #6 C5 37 37 37 0 120.394 0.417 0.029 -0.013 -0.411 C5 C6 #6 C1 37 37 37 0 120.394 0.417 0.026 -0.011 -0.411 C1 C6 #6 H61 37 37 5 0 120.134 -0.437 0.029 -0.008 0.250 H61 C6 #6 C1 5 37 37 0 120.134 -0.437 0.007 -0.002 0.279 C5 C6 #6 H61 37 37 5 0 119.470 -1.101 0.026 -0.018 0.250 H61 C6 #6 C5 5 37 37 0 119.470 -1.101 0.007 -0.005 0.279 C1 C7 #7 O1 37 3 6 2 111.266 8.385 0.017 0.064 0.175 O1 C7 #7 C1 6 3 37 2 111.266 8.385 -0.015 -0.108 0.350 C1 C7 #7 O2 37 3 7 2 125.634 5.666 0.017 0.002 0.007 O2 C7 #7 C1 7 3 37 2 125.634 5.666 -0.008 -0.077 0.707 O1 C7 #7 O2 6 3 7 0 122.873 -1.552 -0.015 0.028 0.494 O2 C7 #7 O1 7 3 6 0 122.873 -1.552 -0.008 0.017 0.578 C7 O1 #8 H1 3 6 24 0 105.103 -6.845 -0.015 0.054 0.215 H1 O1 #8 C7 24 6 3 0 105.103 -6.845 0.002 -0.002 0.064 C2 N1 #10 O3 37 45 32 0 116.876 -0.981 0.019 -0.014 0.300 O3 N1 #10 C2 32 45 37 0 116.876 -0.981 0.004 -0.003 0.300 C2 N1 #10 O4 37 45 32 0 117.002 -0.855 0.019 -0.012 0.300 O4 N1 #10 C2 32 45 37 0 117.002 -0.855 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 0 117.455 -0.402 0.039 -0.012 0.300 O5 N2 #13 C4 32 45 37 0 117.455 -0.402 0.005 -0.001 0.300 C4 N2 #13 O6 37 45 32 0 117.628 -0.229 0.039 -0.007 0.300 O6 N2 #13 C4 32 45 37 0 117.628 -0.229 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 = 1.3056 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.865 0.000 0.027 C2 C1 C7 C6 #6 37 37 3 37 0.911 0.000 0.027 C6 C1 C7 C2 #2 37 37 3 37 -0.851 0.000 0.027 C1 C2 C3 N1 #10 37 37 37 45 -3.016 0.007 0.035 C1 C2 N1 C3 #3 37 37 45 37 2.987 0.007 0.035 C3 C2 N1 C1 #1 37 37 45 37 -2.898 0.006 0.035 C2 C3 C4 H31 #17 37 37 37 5 -0.664 0.000 0.015 C2 C3 H31 C4 #4 37 37 5 37 0.675 0.000 0.015 C4 C3 H31 C2 #2 37 37 5 37 -0.682 0.000 0.015 C3 C4 C5 N2 #13 37 37 37 45 -0.546 0.000 0.035 C3 C4 N2 C5 #5 37 37 45 37 0.541 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 0.081 0.000 0.015 C4 C5 H51 C6 #6 37 37 5 37 -0.082 0.000 0.015 C6 C5 H51 C4 #4 37 37 5 37 0.081 0.000 0.015 C1 C6 C5 H61 #19 37 37 37 5 -0.560 0.000 0.015 C1 C6 H61 C5 #5 37 37 5 37 0.558 0.000 0.015 C5 C6 H61 C1 #1 37 37 5 37 -0.554 0.000 0.015 C1 C7 O1 O2 #9 37 3 6 7 4.369 0.053 0.127 C1 C7 O2 O1 #8 37 3 7 6 -5.011 0.070 0.127 O1 C7 O2 C1 #1 6 3 7 37 4.849 0.065 0.127 C2 N1 O3 O4 #12 37 45 32 32 -2.936 0.028 0.150 C2 N1 O4 O3 #11 37 45 32 32 2.939 0.028 0.150 O3 N1 O4 C2 #2 32 45 32 37 -3.239 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 = 0.3029 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ 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 -179.991 0.000 0.000 7.000 0.000 C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.680 1.127 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 -0.276 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 -179.243 0.001 0.000 7.000 0.000 C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.651 0.740 0.000 1.743 0.000 C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.727 0.752 0.000 2.256 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.391 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.762 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.669 0.006 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.289 0.016 0.000 7.000 0.000 C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.690 1.228 0.000 1.800 0.000 C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.014 1.322 0.000 1.800 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.637 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 -175.819 0.037 0.000 7.000 0.000 C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.633 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 -177.624 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 -36.298 0.791 0.000 2.256 0.000 C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.992 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.219 0.082 0.000 7.000 0.000 C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.729 0.006 0.000 7.000 0.000 O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.567 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 0.539 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 0.274 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.8877 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.396 27.780 52.602 -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 5.579 -1.797 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 5.488 -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 3.601 -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 1.843 -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 47.514 4.006 0.070 N1 #10 O1 #8 2.777 1.616 2.709 -1.093 -69.243 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 2.460 -1.003 6.632 3.955 0.064 O3 #11 C4 #4 4.228 -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 2.932 1.167 2.061 -0.894 -3.744 3.955 0.064 O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.704 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 3.943 -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 5.346 3.955 0.064 O6 #15 C5 #5 2.742 2.519 3.887 -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 41.236 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 2.727 0.164 0.435 -0.271 -9.326 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 0.897 -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 12.242 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 0.413 -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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 148.41423 Bond Stretching 2.99966 Angle Bending 2.45261 Out-of-Plane Bending 0.00899 Stretch-Bend 0.74536 Bond Torsion Rotatable Bonds 3.57457 Ring Bonds 0.08920 Total Torsion 3.66377 Nonbonded vdW Repulsion 46.92028 vdW Attraction -21.31238 Net vdW 25.60790 Electrostatic 112.93595 RMS gradient = 2.59E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.060 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 0.238 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 0.300 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 = 2.9997 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 121.021 118.713 2.308 0.075 0.650 C5 N1 #1 H1 37 58 36 0 116.299 118.713 -2.414 0.084 0.650 N1 C1 #2 C2 58 37 37 0 118.582 120.052 -1.470 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 1 124.454 122.227 2.227 0.092 0.864 C1 C2 #3 C3 37 37 37 0 119.680 119.977 -0.297 0.001 0.669 C1 C2 #3 H2 37 37 5 0 122.096 120.571 1.525 0.028 0.563 C3 C2 #3 H2 37 37 5 0 118.190 120.571 -2.381 0.071 0.563 C2 C3 #4 C4 37 37 37 0 119.745 119.977 -0.232 0.001 0.669 C2 C3 #4 H3 37 37 5 0 120.522 120.571 -0.049 0.000 0.563 C4 C3 #4 H3 37 37 5 0 119.728 120.571 -0.843 0.009 0.563 C3 C4 #5 C5 37 37 37 0 119.174 119.977 -0.803 0.010 0.669 C3 C4 #5 H4 37 37 5 0 120.333 120.571 -0.238 0.001 0.563 C5 C4 #5 H4 37 37 5 0 120.491 120.571 -0.080 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 0 117.146 113.316 3.830 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 0 122.677 122.710 -0.033 0.000 0.996 C6 N2 #7 H6 37 58 36 0 121.019 118.713 2.306 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 0 118.582 120.052 -1.470 0.049 1.014 C6 C7 #9 C8 37 37 37 0 119.681 119.977 -0.296 0.001 0.669 C6 C7 #9 H7 37 37 5 0 122.100 120.571 1.529 0.029 0.563 C8 C7 #9 H7 37 37 5 0 118.186 120.571 -2.385 0.071 0.563 C7 C8 #10 C9 37 37 37 0 119.743 119.977 -0.234 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 0 119.730 120.571 -0.841 0.009 0.563 C8 C9 #11 C10 37 37 37 0 119.175 119.977 -0.802 0.009 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 0 120.490 120.571 -0.081 0.000 0.563 N2 C10 #12 C9 58 37 37 0 120.142 120.052 0.090 0.000 1.014 N2 C10 #12 H10 58 37 5 0 117.146 113.316 3.830 0.219 0.699 C9 C10 #12 H10 37 37 5 0 122.712 120.571 2.141 0.056 0.563 TOTAL ANGLE STRAIN ENERGY = 2.4526 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 121.021 2.308 0.030 0.052 0.300 H1 N1 #1 C1 36 58 37 0 121.021 2.308 0.004 0.003 0.100 C5 N1 #1 H1 37 58 36 0 116.299 -2.414 0.022 -0.039 0.300 H1 N1 #1 C5 36 58 37 0 116.299 -2.414 0.004 -0.003 0.100 N1 C1 #2 C2 58 37 37 0 118.582 -1.470 0.030 -0.033 0.300 C2 C1 #2 N1 37 37 58 0 118.582 -1.470 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 1 124.454 2.227 0.028 0.047 0.300 C6 C1 #2 C2 37 37 37 1 124.454 2.227 0.031 0.052 0.300 C1 C2 #3 C3 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411 C3 C2 #3 C1 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411 C1 C2 #3 H2 37 37 5 0 122.096 1.525 0.028 0.027 0.250 H2 C2 #3 C1 5 37 37 0 122.096 1.525 0.005 0.006 0.279 C3 C2 #3 H2 37 37 5 0 118.190 -2.381 0.019 -0.028 0.250 H2 C2 #3 C3 5 37 37 0 118.190 -2.381 0.005 -0.009 0.279 C2 C3 #4 C4 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411 C4 C3 #4 C2 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411 C2 C3 #4 H3 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250 H3 C3 #4 C2 5 37 37 0 120.522 -0.049 0.008 0.000 0.279 C4 C3 #4 H3 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250 H3 C3 #4 C4 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279 C3 C4 #5 C5 37 37 37 0 119.174 -0.803 0.015 0.012 -0.411 C5 C4 #5 C3 37 37 37 0 119.174 -0.803 0.012 0.010 -0.411 C3 C4 #5 H4 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250 H4 C4 #5 C3 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279 C5 C4 #5 H4 37 37 5 0 120.491 -0.080 0.012 -0.001 0.250 H4 C4 #5 C5 5 37 37 0 120.491 -0.080 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 0 117.146 3.830 0.022 0.062 0.300 H5 C5 #6 N1 5 37 58 0 117.146 3.830 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 0 122.677 -0.033 0.030 -0.001 0.300 C10 N2 #7 C6 37 58 37 0 122.677 -0.033 0.022 -0.001 0.300 C6 N2 #7 H6 37 58 36 0 121.019 2.306 0.030 0.052 0.300 H6 N2 #7 C6 36 58 37 0 121.019 2.306 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 0 118.582 -1.470 0.030 -0.033 0.300 C7 C6 #8 N2 37 37 58 0 118.582 -1.470 0.028 -0.031 0.300 C6 C7 #9 C8 37 37 37 0 119.681 -0.296 0.028 0.009 -0.411 C8 C7 #9 C6 37 37 37 0 119.681 -0.296 0.019 0.006 -0.411 C6 C7 #9 H7 37 37 5 0 122.100 1.529 0.028 0.027 0.250 H7 C7 #9 C6 5 37 37 0 122.100 1.529 0.005 0.006 0.279 C8 C7 #9 H7 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250 H7 C7 #9 C8 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279 C7 C8 #10 C9 37 37 37 0 119.743 -0.234 0.019 0.005 -0.411 C9 C8 #10 C7 37 37 37 0 119.743 -0.234 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 0 119.730 -0.841 0.015 -0.008 0.250 H8 C8 #10 C9 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279 C8 C9 #11 C10 37 37 37 0 119.175 -0.802 0.015 0.012 -0.411 C10 C9 #11 C8 37 37 37 0 119.175 -0.802 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 0 120.490 -0.081 0.012 -0.001 0.250 H9 C9 #11 C10 5 37 37 0 120.490 -0.081 0.006 0.000 0.279 N2 C10 #12 C9 58 37 37 0 120.142 0.090 0.022 0.001 0.300 C9 C10 #12 N2 37 37 58 0 120.142 0.090 0.012 0.001 0.300 N2 C10 #12 H10 58 37 5 0 117.146 3.830 0.022 0.062 0.300 H10 C10 #12 N2 5 37 58 0 117.146 3.830 0.003 0.003 0.100 C9 C10 #12 H10 37 37 5 0 122.712 2.141 0.012 0.017 0.250 H10 C10 #12 C9 5 37 37 0 122.712 2.141 0.003 0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7454 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.480 0.000 0.025 C1 N1 H1 C5 #6 37 58 36 37 -0.472 0.000 0.025 C5 N1 H1 C1 #2 37 58 36 37 0.451 0.000 0.025 N1 C1 C2 C6 #8 58 37 37 37 0.263 0.000 0.035 N1 C1 C6 C2 #3 58 37 37 37 -0.260 0.000 0.035 C2 C1 C6 N1 #1 37 37 37 58 0.281 0.000 0.035 C1 C2 C3 H2 #14 37 37 37 5 1.825 0.001 0.015 C1 C2 H2 C3 #4 37 37 5 37 -1.872 0.001 0.015 C3 C2 H2 C1 #2 37 37 5 37 1.799 0.001 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.691 0.000 0.015 C2 C3 H3 C4 #5 37 37 5 37 -0.696 0.000 0.015 C4 C3 H3 C2 #3 37 37 5 37 0.690 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 0.421 0.000 0.015 C3 C4 H4 C5 #6 37 37 5 37 -0.426 0.000 0.015 C5 C4 H4 C3 #4 37 37 5 37 0.427 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 0.483 0.000 0.025 C6 N2 H6 C10 #12 37 58 36 37 -0.474 0.000 0.025 C10 N2 H6 C6 #8 37 58 36 37 0.453 0.000 0.025 C1 C6 N2 C7 #9 37 37 58 37 0.263 0.000 0.035 C1 C6 C7 N2 #7 37 37 37 58 -0.284 0.000 0.035 N2 C6 C7 C1 #2 58 37 37 37 0.267 0.000 0.035 C6 C7 C8 H7 #19 37 37 37 5 1.823 0.001 0.015 C6 C7 H7 C8 #10 37 37 5 37 -1.869 0.001 0.015 C8 C7 H7 C6 #8 37 37 5 37 1.797 0.001 0.015 C7 C8 C9 H8 #20 37 37 37 5 0.693 0.000 0.015 C7 C8 H8 C9 #11 37 37 5 37 -0.698 0.000 0.015 C9 C8 H8 C7 #9 37 37 5 37 0.693 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.421 0.000 0.015 C8 C9 H9 C10 #12 37 37 5 37 -0.426 0.000 0.015 C10 C9 H9 C8 #10 37 37 5 37 0.427 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 0.334 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.512 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 41.949 0.894 0.000 2.000 0.000 N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.287 0.000 0.000 7.000 0.000 N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.080 0.000 0.000 6.000 0.000 C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.968 0.000 0.000 6.000 0.000 C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.131 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 -179.936 0.000 0.000 6.000 0.000 C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.628 0.001 0.000 6.000 0.000 C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.985 0.000 0.000 7.000 0.000 C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.167 0.010 0.000 7.000 0.000 C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.232 0.000 0.000 6.000 0.000 C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.671 0.000 0.000 6.000 0.000 C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.945 0.894 0.000 2.000 0.000 C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.736 0.905 0.000 2.000 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.178 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.689 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.764 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.798 0.010 0.000 7.000 0.000 C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.384 0.001 0.000 6.000 0.000 C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.936 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 0.339 0.000 0.000 7.000 0.000 N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.510 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 0 179.798 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 2.169 0.010 0.000 7.000 0.000 C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.079 0.000 0.000 6.000 0.000 C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.974 0.000 0.000 6.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.135 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 -0.235 0.000 0.000 6.000 0.000 C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.672 0.000 0.000 6.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.176 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.688 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.769 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.797 0.010 0.000 7.000 0.000 C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.383 0.001 0.000 6.000 0.000 C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000 H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.567 0.001 0.000 6.000 0.000 H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.400 0.004 0.000 7.000 0.000 H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.485 0.001 0.000 7.000 0.000 H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.253 0.000 0.000 7.000 0.000 H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.565 0.001 0.000 6.000 0.000 H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.399 0.004 0.000 7.000 0.000 H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.486 0.001 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 = 3.6638 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 3.575 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 -5.079 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 4.063 -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 -5.079 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 -0.330 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 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025 H7 #19 N2 #7 3.373 -0.033 0.038 -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 3.844 -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 4.591 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 0.192 -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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.11954 Bond Stretching 3.00239 Angle Bending 5.17071 Out-of-Plane Bending 0.00000 Stretch-Bend -0.56376 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 43.09754 vdW Attraction -24.03303 Net vdW 19.06451 Electrostatic 38.44569 RMS gradient = 1.76E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.440 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 0.227 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 0.235 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 0.393 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 0.563 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 0.041 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 = 3.0024 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 121.907 122.881 -0.974 0.014 0.679 C2 C1 #1 S1 37 63 44 0 129.138 133.930 -4.792 0.397 0.764 C6 C1 #1 S1 64 63 44 0 108.955 108.480 0.475 0.004 0.853 C1 C2 #2 C3 63 37 37 0 118.241 111.243 6.998 0.488 0.478 C1 C2 #2 H1 63 37 5 0 120.943 121.238 -0.295 0.001 0.702 C3 C2 #2 H1 37 37 5 0 120.816 120.571 0.245 0.001 0.563 C2 C3 #3 C4 37 37 37 0 120.863 119.977 0.886 0.011 0.669 C2 C3 #3 H2 37 37 5 0 119.446 120.571 -1.125 0.016 0.563 C4 C3 #3 H2 37 37 5 0 119.691 120.571 -0.880 0.010 0.563 C3 C4 #4 C5 37 37 37 0 120.436 119.977 0.459 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 0 119.611 120.571 -0.960 0.011 0.563 C4 C5 #5 C6 37 37 64 0 119.848 112.567 7.281 0.467 0.423 C4 C5 #5 H4 37 37 5 0 120.615 120.571 0.044 0.000 0.563 C6 C5 #5 H4 64 37 5 0 119.537 121.446 -1.909 0.042 0.523 C1 C6 #6 C5 63 64 37 0 118.705 117.966 0.739 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 0 125.861 130.337 -4.476 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 1 123.438 120.834 2.604 0.160 1.095 S1 C7 #8 N2 44 63 39 1 119.959 114.126 5.833 0.819 1.144 C1 S1 #9 C7 63 44 63 0 89.778 88.495 1.283 0.070 1.962 C7 N2 #10 C8 63 39 63 1 129.165 128.078 1.087 0.023 0.887 C7 N2 #10 N3 63 39 65 1 119.800 117.990 1.810 0.081 1.146 C8 N2 #10 N3 63 39 65 0 111.035 112.087 -1.052 0.031 1.284 N2 C8 #11 C9 39 63 64 0 106.482 107.255 -0.773 0.011 0.813 N2 C8 #11 C12 39 63 1 0 123.749 121.832 1.917 0.074 0.935 C9 C8 #11 C12 64 63 1 0 129.770 131.378 -1.608 0.042 0.737 C8 C9 #12 C10 63 64 64 0 105.365 108.239 -2.874 0.160 0.866 C8 C9 #12 H5 63 64 5 0 126.784 126.170 0.614 0.004 0.501 C10 C9 #12 H5 64 64 5 0 127.851 127.405 0.446 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 0 128.089 128.061 0.028 0.000 0.766 N3 C10 #13 C11 65 64 1 0 120.108 120.640 -0.532 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 0 110.532 110.457 0.075 0.000 0.622 C10 C11 #15 H7 64 1 5 0 110.536 110.457 0.079 0.000 0.622 C10 C11 #15 H8 64 1 5 0 111.145 110.457 0.688 0.006 0.622 H6 C11 #15 H7 5 1 5 0 108.493 108.836 -0.343 0.001 0.516 H6 C11 #15 H8 5 1 5 0 108.015 108.836 -0.821 0.008 0.516 H7 C11 #15 H8 5 1 5 0 108.019 108.836 -0.817 0.008 0.516 C8 C12 #16 H9 63 1 5 0 110.987 110.467 0.520 0.004 0.621 C8 C12 #16 H10 63 1 5 0 110.636 110.467 0.169 0.000 0.621 C8 C12 #16 H11 63 1 5 0 110.987 110.467 0.520 0.004 0.621 H9 C12 #16 H10 5 1 5 0 107.463 108.836 -1.373 0.022 0.516 H9 C12 #16 H11 5 1 5 0 109.176 108.836 0.340 0.001 0.516 H10 C12 #16 H11 5 1 5 0 107.459 108.836 -1.377 0.022 0.516 TOTAL ANGLE STRAIN ENERGY = 5.1707 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 121.907 -0.974 0.033 0.004 -0.045 C6 C1 #1 C2 64 63 37 0 121.907 -0.974 0.020 -0.025 0.497 C2 C1 #1 S1 37 63 44 0 129.138 -4.792 0.033 -0.118 0.300 S1 C1 #1 C2 44 63 37 0 129.138 -4.792 0.005 -0.033 0.500 C6 C1 #1 S1 64 63 44 0 108.955 0.475 0.020 0.010 0.426 S1 C1 #1 C6 44 63 64 0 108.955 0.475 0.005 0.004 0.581 C1 C2 #2 C3 63 37 37 0 118.241 6.998 0.033 -0.124 -0.215 C3 C2 #2 C1 37 37 63 0 118.241 6.998 0.024 -0.074 -0.173 C1 C2 #2 H1 63 37 5 0 120.943 -0.295 0.033 -0.011 0.434 H1 C2 #2 C1 5 37 63 0 120.943 -0.295 0.002 0.000 0.216 C3 C2 #2 H1 37 37 5 0 120.816 0.245 0.024 0.004 0.250 H1 C2 #2 C3 5 37 37 0 120.816 0.245 0.002 0.000 0.279 C2 C3 #3 C4 37 37 37 0 120.863 0.886 0.024 -0.022 -0.411 C4 C3 #3 C2 37 37 37 0 120.863 0.886 0.017 -0.016 -0.411 C2 C3 #3 H2 37 37 5 0 119.446 -1.125 0.024 -0.017 0.250 H2 C3 #3 C2 5 37 37 0 119.446 -1.125 0.004 -0.003 0.279 C4 C3 #3 H2 37 37 5 0 119.691 -0.880 0.017 -0.010 0.250 H2 C3 #3 C4 5 37 37 0 119.691 -0.880 0.004 -0.003 0.279 C3 C4 #4 C5 37 37 37 0 120.436 0.459 0.017 -0.008 -0.411 C5 C4 #4 C3 37 37 37 0 120.436 0.459 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 0 119.611 -0.960 0.025 -0.015 0.250 H3 C4 #4 C5 5 37 37 0 119.611 -0.960 0.004 -0.002 0.279 C4 C5 #5 C6 37 37 64 0 119.848 7.281 0.025 -0.104 -0.229 C6 C5 #5 C4 64 37 37 0 119.848 7.281 0.031 -0.129 -0.229 C4 C5 #5 H4 37 37 5 0 120.615 0.044 0.025 0.001 0.250 H4 C5 #5 C4 5 37 37 0 120.615 0.044 0.001 0.000 0.279 C6 C5 #5 H4 64 37 5 0 119.537 -1.909 0.031 -0.054 0.364 H4 C5 #5 C6 5 37 64 0 119.537 -1.909 0.001 -0.001 0.167 C1 C6 #6 C5 63 64 37 0 118.705 0.739 0.020 0.011 0.299 C5 C6 #6 C1 37 64 63 0 118.705 0.739 0.031 0.003 0.059 C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.033 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 0 125.861 -4.476 0.031 -0.104 0.300 N1 C6 #6 C5 66 64 37 0 125.861 -4.476 0.016 -0.056 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 1 123.438 2.604 0.004 0.007 0.300 N2 C7 #8 N1 39 63 66 1 123.438 2.604 0.037 0.073 0.300 S1 C7 #8 N2 44 63 39 1 119.959 5.833 -0.011 -0.083 0.500 N2 C7 #8 S1 39 63 44 1 119.959 5.833 0.037 0.163 0.300 C1 S1 #9 C7 63 44 63 0 89.778 1.283 0.005 0.010 0.591 C7 S1 #9 C1 63 44 63 0 89.778 1.283 -0.011 -0.021 0.591 C7 N2 #10 C8 63 39 63 1 129.165 1.087 0.037 0.030 0.300 C8 N2 #10 C7 63 39 63 1 129.165 1.087 0.026 0.021 0.300 C7 N2 #10 N3 63 39 65 1 119.800 1.810 0.037 0.051 0.300 N3 N2 #10 C7 65 39 63 1 119.800 1.810 0.025 0.034 0.300 C8 N2 #10 N3 63 39 65 0 111.035 -1.052 0.026 -0.050 0.741 N3 N2 #10 C8 65 39 63 0 111.035 -1.052 0.025 -0.033 0.506 N2 C8 #11 C9 39 63 64 0 106.482 -0.773 0.026 -0.021 0.422 C9 C8 #11 N2 64 63 39 0 106.482 -0.773 0.001 -0.001 0.409 N2 C8 #11 C12 39 63 1 0 123.749 1.917 0.026 0.037 0.300 C12 C8 #11 N2 1 63 39 0 123.749 1.917 0.013 0.019 0.300 C9 C8 #11 C12 64 63 1 0 129.770 -1.608 0.001 -0.002 0.300 C12 C8 #11 C9 1 63 64 0 129.770 -1.608 0.013 -0.016 0.300 C8 C9 #12 C10 63 64 64 0 105.365 -2.874 0.001 -0.002 0.206 C10 C9 #12 C8 64 64 63 0 105.365 -2.874 -0.011 0.002 0.030 C8 C9 #12 H5 63 64 5 0 126.784 0.614 0.001 0.001 0.345 H5 C9 #12 C8 5 64 63 0 126.784 0.614 0.001 0.000 0.086 C10 C9 #12 H5 64 64 5 0 127.851 0.446 -0.011 -0.005 0.369 H5 C9 #12 C10 5 64 64 0 127.851 0.446 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 0 128.089 0.028 -0.011 0.000 0.300 C11 C10 #13 C9 1 64 64 0 128.089 0.028 0.014 0.000 0.300 N3 C10 #13 C11 65 64 1 0 120.108 -0.532 0.000 0.000 0.300 C11 C10 #13 N3 1 64 65 0 120.108 -0.532 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 0 110.532 0.075 0.014 0.001 0.300 H6 C11 #15 C10 5 1 64 0 110.532 0.075 0.002 0.000 0.100 C10 C11 #15 H7 64 1 5 0 110.536 0.079 0.014 0.001 0.300 H7 C11 #15 C10 5 1 64 0 110.536 0.079 0.002 0.000 0.100 C10 C11 #15 H8 64 1 5 0 111.145 0.688 0.014 0.007 0.300 H8 C11 #15 C10 5 1 64 0 111.145 0.688 0.002 0.000 0.100 H6 C11 #15 H7 5 1 5 0 108.493 -0.343 0.002 0.000 0.115 H7 C11 #15 H6 5 1 5 0 108.493 -0.343 0.002 0.000 0.115 H6 C11 #15 H8 5 1 5 0 108.015 -0.821 0.002 0.000 0.115 H8 C11 #15 H6 5 1 5 0 108.015 -0.821 0.002 0.000 0.115 H7 C11 #15 H8 5 1 5 0 108.019 -0.817 0.002 0.000 0.115 H8 C11 #15 H7 5 1 5 0 108.019 -0.817 0.002 0.000 0.115 C8 C12 #16 H9 63 1 5 0 110.987 0.520 0.013 0.005 0.300 H9 C12 #16 C8 5 1 63 0 110.987 0.520 0.001 0.000 0.100 C8 C12 #16 H10 63 1 5 0 110.636 0.169 0.013 0.002 0.300 H10 C12 #16 C8 5 1 63 0 110.636 0.169 0.002 0.000 0.100 C8 C12 #16 H11 63 1 5 0 110.987 0.520 0.013 0.005 0.300 H11 C12 #16 C8 5 1 63 0 110.987 0.520 0.001 0.000 0.100 H9 C12 #16 H10 5 1 5 0 107.463 -1.373 0.001 -0.001 0.115 H10 C12 #16 H9 5 1 5 0 107.463 -1.373 0.002 -0.001 0.115 H9 C12 #16 H11 5 1 5 0 109.176 0.340 0.001 0.000 0.115 H11 C12 #16 H9 5 1 5 0 109.176 0.340 0.001 0.000 0.115 H10 C12 #16 H11 5 1 5 0 107.459 -1.377 0.002 -0.001 0.115 H11 C12 #16 H10 5 1 5 0 107.459 -1.377 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5638 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.004 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 0 179.997 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 0 179.998 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 -179.995 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 -180.000 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 -0.002 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 -0.005 0.000 0.000 7.000 0.000 C6 N1 #7 C7 #8 N2 64 66 63 39 0 180.000 0.000 0.000 7.000 0.000 N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.001 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.002 0.000 0.000 7.000 0.000 N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.002 0.000 0.000 6.000 0.000 N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.999 0.000 0.000 6.000 0.000 C7 N2 #10 C8 #11 C9 63 39 63 64 0 -179.998 0.000 0.000 4.000 0.000 C7 N2 #10 C8 #11 C12 63 39 63 1 0 -0.001 0.000 0.000 4.000 0.000 C7 N2 #10 N3 #14 C10 63 39 65 64 0 179.999 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 -179.997 0.000 0.000 6.000 0.000 S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.003 0.000 0.000 6.000 0.000 N2 C8 #11 C9 #12 C10 39 63 64 64 0 -0.002 0.000 0.000 7.000 0.000 N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.998 0.000 0.000 7.000 0.000 N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.800 0.000 0.000 0.000 0.000 N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.996 0.000 0.000 0.000 0.000 N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.798 0.000 0.000 0.000 0.000 N2 N3 #14 C10 #13 C9 39 65 64 64 0 -0.001 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 0.002 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.997 0.000 0.000 7.000 0.000 C9 C8 #11 N2 #10 N3 64 63 39 65 0 0.002 0.000 0.000 4.000 0.000 C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.204 0.000 0.000 0.000 0.000 C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.000 0.000 0.000 0.000 0.000 C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.198 0.000 0.000 0.000 0.000 C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.933 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 -0.003 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 0 179.998 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 60.068 0.000 0.000 0.000 0.000 N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.064 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 0.003 0.000 0.000 7.000 0.000 C12 C8 #11 C9 #12 H5 1 63 64 5 0 0.002 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 57.510 19.065 43.098 -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 3.661 5.421 -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 0.808 1.547 -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 -1.618 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 2.206 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 0.141 -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 0.449 -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> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 51.30021 Bond Stretching 3.33481 Angle Bending 3.58234 Out-of-Plane Bending -0.02145 Stretch-Bend -0.31985 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.63402 Total Torsion 8.63402 Nonbonded vdW Repulsion 57.65341 vdW Attraction -26.42830 Net vdW 31.22510 Electrostatic 4.86524 RMS gradient = 1.74E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.355 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 0.169 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 0.189 5.573 C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.354 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 0.167 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 0.330 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 0.364 5.573 TOTAL BOND STRAIN ENERGY = 3.3348 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.810 119.977 -1.167 0.020 0.669 C24 C23 #1 N1 37 37 40 0 122.281 121.633 0.648 0.010 1.045 C28 C23 #1 N1 37 37 40 0 118.798 121.633 -2.835 0.188 1.045 C23 C24 #2 C25 37 37 37 0 119.741 119.977 -0.236 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 0 117.435 121.037 -3.602 0.220 0.755 C24 C25 #3 C26 37 37 37 0 120.726 119.977 0.749 0.008 0.669 C24 C25 #3 H25 37 37 5 0 120.270 120.571 -0.301 0.001 0.563 C26 C25 #3 H25 37 37 5 0 119.003 120.571 -1.568 0.031 0.563 C25 C26 #4 C27 37 37 37 0 119.768 119.977 -0.209 0.001 0.669 C25 C26 #4 H26 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C27 C26 #4 H26 37 37 5 0 120.228 120.571 -0.343 0.001 0.563 C26 C27 #5 C28 37 37 37 0 119.879 119.977 -0.098 0.000 0.669 C26 C27 #5 H27 37 37 5 0 120.089 120.571 -0.482 0.003 0.563 C28 C27 #5 H27 37 37 5 0 120.030 120.571 -0.541 0.004 0.563 C23 C28 #6 C27 37 37 37 0 121.053 119.977 1.076 0.017 0.669 C23 C28 #6 H1 37 37 5 0 120.222 120.571 -0.349 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 0 121.053 119.977 1.076 0.017 0.669 C30 C29 #7 H29 37 37 5 0 118.722 120.571 -1.849 0.043 0.563 C22 C29 #7 H29 37 37 5 0 120.225 120.571 -0.346 0.001 0.563 C29 C30 #8 C31 37 37 37 0 119.877 119.977 -0.100 0.000 0.669 C29 C30 #8 H30 37 37 5 0 120.031 120.571 -0.540 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 0 119.771 119.977 -0.206 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 0 120.724 119.977 0.747 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 0 120.267 120.571 -0.304 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 0 115.341 110.288 5.053 0.358 0.662 C22 N1 #11 H10 37 40 28 0 115.339 110.288 5.051 0.357 0.662 C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.466 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 0 119.745 119.977 -0.232 0.001 0.669 S1 C21 #13 C22 15 37 37 0 122.818 121.037 1.781 0.052 0.755 C29 C22 #14 N1 37 37 40 0 118.797 121.633 -2.836 0.188 1.045 C29 C22 #14 C21 37 37 37 0 118.807 119.977 -1.170 0.020 0.669 N1 C22 #14 C21 40 37 37 0 122.284 121.633 0.651 0.010 1.045 TOTAL ANGLE STRAIN ENERGY = 3.5823 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.810 -1.167 0.031 0.037 -0.411 C28 C23 #1 C24 37 37 37 0 118.810 -1.167 0.031 0.037 -0.411 C24 C23 #1 N1 37 37 40 0 122.281 0.648 0.031 0.022 0.429 N1 C23 #1 C24 40 37 37 0 122.281 0.648 0.008 0.012 0.901 C28 C23 #1 N1 37 37 40 0 118.798 -2.835 0.031 -0.094 0.429 N1 C23 #1 C28 40 37 37 0 118.798 -2.835 0.008 -0.053 0.901 C23 C24 #2 C25 37 37 37 0 119.741 -0.236 0.031 0.008 -0.411 C25 C24 #2 C23 37 37 37 0 119.741 -0.236 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 0 117.435 -3.602 0.030 -0.069 0.259 S1 C24 #2 C25 15 37 37 0 117.435 -3.602 0.020 -0.118 0.650 C24 C25 #3 C26 37 37 37 0 120.726 0.749 0.030 -0.023 -0.411 C26 C25 #3 C24 37 37 37 0 120.726 0.749 0.021 -0.016 -0.411 C24 C25 #3 H25 37 37 5 0 120.270 -0.301 0.030 -0.006 0.250 H25 C25 #3 C24 5 37 37 0 120.270 -0.301 0.004 -0.001 0.279 C26 C25 #3 H25 37 37 5 0 119.003 -1.568 0.021 -0.021 0.250 H25 C25 #3 C26 5 37 37 0 119.003 -1.568 0.004 -0.004 0.279 C25 C26 #4 C27 37 37 37 0 119.768 -0.209 0.021 0.005 -0.411 C27 C26 #4 C25 37 37 37 0 119.768 -0.209 0.016 0.004 -0.411 C25 C26 #4 H26 37 37 5 0 120.003 -0.568 0.021 -0.007 0.250 H26 C26 #4 C25 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279 C27 C26 #4 H26 37 37 5 0 120.228 -0.343 0.016 -0.004 0.250 H26 C26 #4 C27 5 37 37 0 120.228 -0.343 0.003 -0.001 0.279 C26 C27 #5 C28 37 37 37 0 119.879 -0.098 0.016 0.002 -0.411 C28 C27 #5 C26 37 37 37 0 119.879 -0.098 0.022 0.002 -0.411 C26 C27 #5 H27 37 37 5 0 120.089 -0.482 0.016 -0.005 0.250 H27 C27 #5 C26 5 37 37 0 120.089 -0.482 0.003 -0.001 0.279 C28 C27 #5 H27 37 37 5 0 120.030 -0.541 0.022 -0.008 0.250 H27 C27 #5 C28 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279 C23 C28 #6 C27 37 37 37 0 121.053 1.076 0.031 -0.034 -0.411 C27 C28 #6 C23 37 37 37 0 121.053 1.076 0.022 -0.025 -0.411 C23 C28 #6 H1 37 37 5 0 120.222 -0.349 0.031 -0.007 0.250 H1 C28 #6 C23 5 37 37 0 120.222 -0.349 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 0 121.053 1.076 0.022 -0.025 -0.411 C22 C29 #7 C30 37 37 37 0 121.053 1.076 0.031 -0.034 -0.411 C30 C29 #7 H29 37 37 5 0 118.722 -1.849 0.022 -0.026 0.250 H29 C29 #7 C30 5 37 37 0 118.722 -1.849 0.003 -0.004 0.279 C22 C29 #7 H29 37 37 5 0 120.225 -0.346 0.031 -0.007 0.250 H29 C29 #7 C22 5 37 37 0 120.225 -0.346 0.003 -0.001 0.279 C29 C30 #8 C31 37 37 37 0 119.877 -0.100 0.022 0.002 -0.411 C31 C30 #8 C29 37 37 37 0 119.877 -0.100 0.016 0.002 -0.411 C29 C30 #8 H30 37 37 5 0 120.031 -0.540 0.022 -0.008 0.250 H30 C30 #8 C29 5 37 37 0 120.031 -0.540 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 0 119.771 -0.206 0.016 0.003 -0.411 C32 C31 #9 C30 37 37 37 0 119.771 -0.206 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 0 120.724 0.747 0.021 -0.016 -0.411 C21 C32 #10 C31 37 37 37 0 120.724 0.747 0.030 -0.023 -0.411 C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.020 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 0 120.267 -0.304 0.030 -0.006 0.250 H2 C32 #10 C21 5 37 37 0 120.267 -0.304 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 0 115.341 5.053 0.008 0.044 0.423 H10 N1 #11 C23 28 40 37 0 115.341 5.053 -0.007 -0.016 0.186 C22 N1 #11 H10 37 40 28 0 115.339 5.051 0.008 0.044 0.423 H10 N1 #11 C22 28 40 37 0 115.339 5.051 -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 0 119.745 -0.232 0.030 0.007 -0.411 C22 C21 #13 C32 37 37 37 0 119.745 -0.232 0.031 0.007 -0.411 S1 C21 #13 C22 15 37 37 0 122.818 1.781 0.020 0.059 0.650 C22 C21 #13 S1 37 37 15 0 122.818 1.781 0.031 0.036 0.259 C29 C22 #14 N1 37 37 40 0 118.797 -2.836 0.031 -0.094 0.429 N1 C22 #14 C29 40 37 37 0 118.797 -2.836 0.008 -0.053 0.901 C29 C22 #14 C21 37 37 37 0 118.807 -1.170 0.031 0.037 -0.411 C21 C22 #14 C29 37 37 37 0 118.807 -1.170 0.031 0.038 -0.411 N1 C22 #14 C21 40 37 37 0 122.284 0.651 0.008 0.012 0.901 C21 C22 #14 N1 37 37 40 0 122.284 0.651 0.031 0.022 0.429 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3199 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C24 C23 C28 N1 #11 37 37 37 40 3.282 0.011 0.046 C24 C23 N1 C28 #6 37 37 40 37 -3.402 0.012 0.046 C28 C23 N1 C24 #2 37 37 40 37 3.282 0.011 0.046 C23 C24 C25 S1 #12 37 37 37 15 0.223 0.000 0.025 C23 C24 S1 C25 #3 37 37 15 37 -0.230 0.000 0.025 C25 C24 S1 C23 #1 37 37 15 37 0.218 0.000 0.025 C24 C25 C26 H25 #15 37 37 37 5 -0.216 0.000 0.015 C24 C25 H25 C26 #4 37 37 5 37 0.215 0.000 0.015 C26 C25 H25 C24 #2 37 37 5 37 -0.212 0.000 0.015 C25 C26 C27 H26 #16 37 37 37 5 -0.382 0.000 0.015 C25 C26 H26 C27 #5 37 37 5 37 0.383 0.000 0.015 C27 C26 H26 C25 #3 37 37 5 37 -0.384 0.000 0.015 C26 C27 C28 H27 #17 37 37 37 5 -0.295 0.000 0.015 C26 C27 H27 C28 #6 37 37 5 37 0.296 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 0.116 0.000 0.015 C23 C28 H1 C27 #5 37 37 5 37 -0.115 0.000 0.015 C27 C28 H1 C23 #1 37 37 5 37 0.113 0.000 0.015 C30 C29 C22 H29 #18 37 37 37 5 0.114 0.000 0.015 C30 C29 H29 C22 #14 37 37 5 37 -0.111 0.000 0.015 C22 C29 H29 C30 #8 37 37 5 37 0.113 0.000 0.015 C29 C30 C31 H30 #19 37 37 37 5 -0.299 0.000 0.015 C29 C30 H30 C31 #9 37 37 5 37 0.300 0.000 0.015 C31 C30 H30 C29 #7 37 37 5 37 -0.300 0.000 0.015 C30 C31 C32 H31 #20 37 37 37 5 -0.373 0.000 0.015 C30 C31 H31 C32 #10 37 37 5 37 0.375 0.000 0.015 C32 C31 H31 C30 #8 37 37 5 37 -0.374 0.000 0.015 C31 C32 C21 H2 #23 37 37 37 5 -0.221 0.000 0.015 C31 C32 H2 C21 #13 37 37 5 37 0.217 0.000 0.015 C21 C32 H2 C31 #9 37 37 5 37 -0.220 0.000 0.015 C23 N1 C22 H10 #21 37 40 37 28 17.776 -0.035 -0.005 C23 N1 H10 C22 #14 37 40 28 37 -15.739 -0.027 -0.005 C22 N1 H10 C23 #1 37 40 28 37 15.739 -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 -3.280 0.011 0.046 C29 C22 C21 N1 #11 37 37 37 40 3.281 0.011 0.046 N1 C22 C21 C29 #7 40 37 37 37 -3.400 0.012 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0214 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.720 0.001 0.000 7.000 0.000 C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.530 0.000 0.000 7.000 0.000 C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.845 0.000 0.000 1.300 0.000 C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.707 0.001 0.000 7.000 0.000 C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.634 0.000 0.000 7.000 0.000 C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.293 0.009 0.000 4.000 0.000 C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.588 0.053 0.000 4.000 0.000 C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.716 0.006 0.000 7.000 0.000 C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.150 0.007 0.000 7.000 0.000 C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.589 0.053 0.000 4.000 0.000 C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.846 0.528 0.715 2.628 3.355 C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.308 0.000 0.000 7.000 0.000 C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.867 0.000 0.000 7.000 0.000 C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.896 0.000 0.000 1.300 0.000 C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.846 0.000 0.000 1.300 0.000 C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.706 0.006 0.000 7.000 0.000 C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.823 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 -0.318 0.000 0.000 7.000 0.000 C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.341 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 0 179.161 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 0 177.970 0.009 0.000 7.000 0.000 C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.559 0.004 0.000 7.000 0.000 C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.293 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 0.314 0.000 0.000 7.000 0.000 C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000 C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.036 3.656 0.715 2.628 3.355 C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.705 0.006 0.000 7.000 0.000 C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.559 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 -1.715 0.006 0.000 7.000 0.000 C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.304 0.000 0.000 7.000 0.000 C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.444 0.001 0.000 7.000 0.000 C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.709 0.001 0.000 7.000 0.000 C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.161 0.002 0.000 7.000 0.000 C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.528 0.000 0.000 7.000 0.000 C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.722 0.001 0.000 7.000 0.000 C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.340 0.001 0.000 7.000 0.000 C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.823 0.010 0.000 7.000 0.000 N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.442 0.013 0.000 7.000 0.000 N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.896 0.008 0.000 7.000 0.000 N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.897 0.008 0.000 7.000 0.000 N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.441 0.013 0.000 7.000 0.000 S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.219 0.000 0.000 7.000 0.000 S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.216 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 0 166.845 0.528 0.715 2.628 3.355 C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.637 0.000 0.000 7.000 0.000 C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000 H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.114 0.000 0.000 7.000 0.000 H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.217 0.000 0.000 7.000 0.000 H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.498 0.001 0.000 7.000 0.000 H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.493 0.001 0.000 7.000 0.000 H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.227 0.000 0.000 7.000 0.000 H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.125 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.6340 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.090 31.225 57.653 -26.428 4.865 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C26 #4 C23 #1 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068 C27 #5 C24 #2 2.802 3.856 5.676 -1.820 -1.329 4.193 0.068 C28 #6 C25 #3 2.779 4.189 6.110 -1.921 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 4.189 6.110 -1.922 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 4.093 -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 3.492 -1.615 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 -0.154 -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 3.857 5.678 -1.820 -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 5.487 -1.776 -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 0.206 -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 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 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> # 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> # 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> # 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> # 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> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.36915 Bond Stretching 1.93806 Angle Bending 13.43365 Out-of-Plane Bending -2.23373 Stretch-Bend 0.51680 Bond Torsion Rotatable Bonds 2.25882 Ring Bonds 5.73493 Total Torsion 7.99376 Nonbonded vdW Repulsion 36.25758 vdW Attraction -27.47100 Net vdW 8.78659 Electrostatic -7.06597 RMS gradient = 1.62E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E 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 0.009 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 0.002 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 0.002 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 0.021 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 = 1.9381 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 110.845 109.609 1.236 0.019 0.576 S11 C10 #1 H9 15 1 5 0 110.809 109.609 1.200 0.018 0.576 S11 C10 #1 H10 15 1 5 0 109.136 109.609 -0.473 0.003 0.576 H8 C10 #1 H9 5 1 5 0 109.464 108.836 0.628 0.004 0.516 H8 C10 #1 H10 5 1 5 0 108.295 108.836 -0.541 0.003 0.516 H9 C10 #1 H10 5 1 5 0 108.216 108.836 -0.620 0.004 0.516 C10 S11 #2 C12 1 15 3 0 99.919 97.326 2.593 0.192 1.325 S11 C12 #3 S13 15 3 15 0 118.177 115.620 2.557 0.156 1.109 S11 C12 #3 N16 15 3 9 0 124.132 119.679 4.453 0.436 1.036 S13 C12 #3 N16 15 3 9 0 117.632 119.679 -2.047 0.096 1.036 C12 S13 #4 C14 3 15 1 0 88.515 97.326 -8.811 2.394 1.325 S13 C14 #5 N15 15 1 8 0 105.414 112.356 -6.942 1.240 1.120 S13 C14 #5 C17 15 1 1 0 111.352 107.397 3.955 0.248 0.743 S13 C14 #5 H1 15 1 5 0 108.366 109.609 -1.243 0.020 0.576 N15 C14 #5 C17 8 1 1 0 110.718 108.290 2.428 0.099 0.777 N15 C14 #5 H1 8 1 5 0 109.978 110.297 -0.319 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 0 115.508 114.240 1.268 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 0 111.071 110.549 0.522 0.004 0.636 C14 C17 #8 H14 1 1 5 0 110.573 110.549 0.024 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 0 107.366 108.836 -1.470 0.025 0.516 H13 C17 #8 H15 5 1 5 0 108.029 108.836 -0.807 0.007 0.516 H14 C17 #8 H15 5 1 5 0 107.456 108.836 -1.380 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 0 115.408 114.516 0.892 0.015 0.854 N26 C27 #18 N30 66 63 40 0 123.031 130.926 -7.895 1.355 0.940 S28 C27 #18 N30 44 63 40 0 121.551 125.881 -4.330 0.399 0.943 C27 S28 #19 C29 63 44 63 0 89.713 88.495 1.218 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 0 120.496 126.141 -5.645 0.285 0.393 C25 C29 #20 H3 64 63 5 0 129.008 131.721 -2.713 0.095 0.577 C27 N30 #21 H24 63 40 28 0 114.667 116.188 -1.521 0.034 0.670 C27 N30 #21 H25 63 40 28 0 117.376 116.188 1.188 0.021 0.670 H24 N30 #21 H25 28 40 28 0 113.918 109.160 4.758 0.269 0.560 C19 N18 #22 H16 3 10 28 0 116.271 120.277 -4.006 0.208 0.575 C19 N18 #22 H17 3 10 28 0 114.842 120.277 -5.435 0.386 0.575 H16 N18 #22 H17 28 10 28 0 115.017 115.630 -0.613 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 1 115.117 110.421 4.696 0.528 1.129 O20 C19 #23 C21 7 3 3 1 121.231 117.024 4.207 0.346 0.919 C19 C21 #25 N22 3 3 9 1 122.137 115.704 6.433 0.910 1.050 C19 C21 #25 C25 3 3 64 2 120.001 118.840 1.161 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 0 112.622 106.872 5.750 1.098 1.579 N22 O23 #27 C24 9 6 1 0 108.155 106.496 1.659 0.097 1.628 O23 C24 #35 H18 6 1 5 0 110.246 108.577 1.669 0.047 0.781 O23 C24 #35 H19 6 1 5 0 110.247 108.577 1.671 0.047 0.781 O23 C24 #35 H20 6 1 5 0 108.358 108.577 -0.219 0.001 0.781 H18 C24 #35 H19 5 1 5 0 110.261 108.836 1.425 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 0 108.827 108.836 -0.009 0.000 0.516 N26 C25 #36 C29 66 64 63 0 113.505 111.621 1.884 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 = 13.4337 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 110.845 1.236 -0.002 -0.002 0.255 H8 C10 #1 S11 5 1 15 0 110.845 1.236 0.000 0.000 0.018 S11 C10 #1 H9 15 1 5 0 110.809 1.200 -0.002 -0.002 0.255 H9 C10 #1 S11 5 1 15 0 110.809 1.200 0.000 0.000 0.018 S11 C10 #1 H10 15 1 5 0 109.136 -0.473 -0.002 0.001 0.255 H10 C10 #1 S11 5 1 15 0 109.136 -0.473 0.000 0.000 0.018 H8 C10 #1 H9 5 1 5 0 109.464 0.628 0.000 0.000 0.115 H9 C10 #1 H8 5 1 5 0 109.464 0.628 0.000 0.000 0.115 H8 C10 #1 H10 5 1 5 0 108.295 -0.541 0.000 0.000 0.115 H10 C10 #1 H8 5 1 5 0 108.295 -0.541 0.000 0.000 0.115 H9 C10 #1 H10 5 1 5 0 108.216 -0.620 0.000 0.000 0.115 H10 C10 #1 H9 5 1 5 0 108.216 -0.620 0.000 0.000 0.115 C10 S11 #2 C12 1 15 3 0 99.919 2.593 -0.002 -0.004 0.300 C12 S11 #2 C10 3 15 1 0 99.919 2.593 -0.016 -0.031 0.300 S11 C12 #3 S13 15 3 15 0 118.177 2.557 -0.016 -0.050 0.500 S13 C12 #3 S11 15 3 15 0 118.177 2.557 -0.006 -0.019 0.500 S11 C12 #3 N16 15 3 9 0 124.132 4.453 -0.016 -0.088 0.500 N16 C12 #3 S11 9 3 15 0 124.132 4.453 0.011 0.038 0.300 S13 C12 #3 N16 15 3 9 0 117.632 -2.047 -0.006 0.015 0.500 N16 C12 #3 S13 9 3 15 0 117.632 -2.047 0.011 -0.017 0.300 C12 S13 #4 C14 3 15 1 0 88.515 -8.811 -0.006 0.038 0.300 C14 S13 #4 C12 1 15 3 0 88.515 -8.811 0.007 -0.044 0.300 S13 C14 #5 N15 15 1 8 0 105.414 -6.942 0.007 -0.057 0.500 N15 C14 #5 S13 8 1 15 0 105.414 -6.942 0.013 -0.067 0.300 S13 C14 #5 C17 15 1 1 0 111.352 3.955 0.007 0.014 0.217 C17 C14 #5 S13 1 1 15 0 111.352 3.955 0.011 0.015 0.139 S13 C14 #5 H1 15 1 5 0 108.366 -1.243 0.007 -0.005 0.255 H1 C14 #5 S13 5 1 15 0 108.366 -1.243 0.002 0.000 0.018 N15 C14 #5 C17 8 1 1 0 110.718 2.428 0.013 0.022 0.282 C17 C14 #5 N15 1 1 8 0 110.718 2.428 0.011 0.009 0.136 N15 C14 #5 H1 8 1 5 0 109.978 -0.319 0.013 -0.004 0.358 H1 C14 #5 N15 5 1 8 0 109.978 -0.319 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 0 115.508 1.268 0.013 0.012 0.300 N16 N15 #6 C14 9 8 1 0 115.508 1.268 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 0.019 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 0 111.071 0.522 0.011 0.003 0.227 H13 C17 #8 C14 5 1 1 0 111.071 0.522 0.003 0.000 0.070 C14 C17 #8 H14 1 1 5 0 110.573 0.024 0.011 0.000 0.227 H14 C17 #8 C14 5 1 1 0 110.573 0.024 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 0 107.366 -1.470 0.003 -0.001 0.115 H14 C17 #8 H13 5 1 5 0 107.366 -1.470 0.003 -0.001 0.115 H13 C17 #8 H15 5 1 5 0 108.029 -0.807 0.003 -0.001 0.115 H15 C17 #8 H13 5 1 5 0 108.029 -0.807 0.003 -0.001 0.115 H14 C17 #8 H15 5 1 5 0 107.456 -1.380 0.003 -0.001 0.115 H15 C17 #8 H14 5 1 5 0 107.456 -1.380 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 0 115.408 0.892 -0.006 -0.005 0.365 S28 C27 #18 N26 44 63 66 0 115.408 0.892 -0.004 -0.005 0.542 N26 C27 #18 N30 66 63 40 0 123.031 -7.895 -0.006 0.033 0.300 N30 C27 #18 N26 40 63 66 0 123.031 -7.895 -0.005 0.031 0.300 S28 C27 #18 N30 44 63 40 0 121.551 -4.330 -0.004 0.021 0.500 N30 C27 #18 S28 40 63 44 0 121.551 -4.330 -0.005 0.017 0.300 C27 S28 #19 C29 63 44 63 0 89.713 1.218 -0.004 -0.007 0.591 C29 S28 #19 C27 63 44 63 0 89.713 1.218 -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 0 120.496 -5.645 -0.004 0.024 0.446 H3 C29 #20 S28 5 63 44 0 120.496 -5.645 0.001 0.000 -0.015 C25 C29 #20 H3 64 63 5 0 129.008 -2.713 0.008 -0.019 0.370 H3 C29 #20 C25 5 63 64 0 129.008 -2.713 0.001 -0.001 0.055 C27 N30 #21 H24 63 40 28 0 114.667 -1.521 -0.005 0.006 0.300 H24 N30 #21 C27 28 40 63 0 114.667 -1.521 -0.004 0.001 0.100 C27 N30 #21 H25 63 40 28 0 117.376 1.188 -0.005 -0.005 0.300 H25 N30 #21 C27 28 40 63 0 117.376 1.188 -0.006 -0.002 0.100 H24 N30 #21 H25 28 40 28 0 113.918 4.758 -0.004 -0.004 0.094 H25 N30 #21 H24 28 40 28 0 113.918 4.758 -0.006 -0.007 0.094 C19 N18 #22 H16 3 10 28 0 116.271 -4.006 0.002 -0.003 0.137 H16 N18 #22 C19 28 10 3 0 116.271 -4.006 -0.001 0.001 0.066 C19 N18 #22 H17 3 10 28 0 114.842 -5.435 0.002 -0.005 0.137 H17 N18 #22 C19 28 10 3 0 114.842 -5.435 0.008 -0.007 0.066 H16 N18 #22 H17 28 10 28 0 115.017 -0.613 -0.001 0.000 0.081 H17 N18 #22 H16 28 10 28 0 115.017 -0.613 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 1 115.117 4.696 0.002 0.009 0.300 C21 C19 #23 N18 3 3 10 1 115.117 4.696 0.040 0.142 0.300 O20 C19 #23 C21 7 3 3 1 121.231 4.207 -0.001 -0.010 0.866 C21 C19 #23 O20 3 3 7 1 121.231 4.207 0.040 -0.039 -0.093 C19 C21 #25 N22 3 3 9 1 122.137 6.433 0.040 0.195 0.300 N22 C21 #25 C19 9 3 3 1 122.137 6.433 0.016 0.076 0.300 C19 C21 #25 C25 3 3 64 3 120.001 1.161 0.040 0.035 0.300 C25 C21 #25 C19 64 3 3 3 120.001 1.161 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 0 112.622 5.750 0.016 0.068 0.300 O23 N22 #26 C21 6 9 3 0 112.622 5.750 0.008 0.035 0.300 N22 O23 #27 C24 9 6 1 0 108.155 1.659 0.008 0.010 0.300 C24 O23 #27 N22 1 6 9 0 108.155 1.659 0.006 0.007 0.300 O23 C24 #35 H18 6 1 5 0 110.246 1.669 0.006 0.011 0.436 H18 C24 #35 O23 5 1 6 0 110.246 1.669 0.001 0.000 0.013 O23 C24 #35 H19 6 1 5 0 110.247 1.671 0.006 0.011 0.436 H19 C24 #35 O23 5 1 6 0 110.247 1.671 0.001 0.000 0.013 O23 C24 #35 H20 6 1 5 0 108.358 -0.219 0.006 -0.001 0.436 H20 C24 #35 O23 5 1 6 0 108.358 -0.219 0.000 0.000 0.013 H18 C24 #35 H19 5 1 5 0 110.261 1.425 0.001 0.001 0.115 H19 C24 #35 H18 5 1 5 0 110.261 1.425 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 0 108.827 -0.009 0.001 0.000 0.115 H20 C24 #35 H19 5 1 5 0 108.827 -0.009 0.000 0.000 0.115 N26 C25 #36 C29 66 64 63 0 113.505 1.884 0.029 0.011 0.078 C29 C25 #36 N26 63 64 66 0 113.505 1.884 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 = 0.5168 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.359 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 -2.347 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 0.957 0.001 0.050 N26 C27 N30 S28 #19 66 63 40 44 -1.031 0.001 0.050 S28 C27 N30 N26 #17 44 63 40 66 1.015 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 -36.659 -0.206 -0.007 C27 N30 H25 H24 #33 63 40 28 28 37.662 -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 -37.019 -0.571 -0.019 C19 N18 H17 H16 #28 3 10 28 28 36.509 -0.555 -0.019 H16 N18 H17 C19 #23 28 10 28 3 -36.569 -0.557 -0.019 N18 C19 O20 C21 #25 10 3 7 3 1.229 0.004 0.130 N18 C19 C21 O20 #24 10 3 3 7 -1.130 0.004 0.130 O20 C19 C21 N18 #22 7 3 3 10 1.197 0.004 0.130 C19 C21 N22 C25 #36 3 3 9 64 -1.153 0.004 0.130 C19 C21 C25 N22 #26 3 3 64 9 1.127 0.004 0.130 N22 C21 C25 C19 #23 9 3 64 3 -1.104 0.003 0.130 N26 C25 C29 C21 #25 66 64 63 3 -0.437 0.000 0.040 N26 C25 C21 C29 #20 66 64 3 63 0.470 0.000 0.040 C29 C25 C21 N26 #17 63 64 3 66 -0.490 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2337 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 157.606 0.207 0.000 1.423 0.000 C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.244 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 0 179.443 0.002 0.000 16.000 0.000 C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.420 0.002 0.000 0.000 0.400 C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.326 0.005 0.000 0.000 0.400 C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.607 0.003 0.000 0.000 0.400 C12 S13 #4 C14 #5 N15 3 15 1 8 5 10.273 0.312 0.000 0.000 0.336 C12 S13 #4 C14 #5 C17 3 15 1 1 0 130.393 0.371 0.000 0.000 0.400 C12 S13 #4 C14 #5 H1 3 15 1 5 0 -107.435 0.358 0.000 0.000 0.400 C12 N16 #7 N15 #6 C14 3 9 8 1 5 12.455 0.167 0.000 3.600 0.000 C12 N16 #7 N15 #6 H2 3 9 8 23 0 141.496 1.395 0.000 3.600 0.000 S13 C12 #3 N16 #7 N15 15 3 9 8 0 -3.393 0.056 0.000 16.000 0.000 S13 C14 #5 N15 #6 N16 15 1 8 9 5 -15.089 0.253 0.000 0.000 0.297 S13 C14 #5 N15 #6 H2 15 1 8 23 0 -144.492 0.220 0.000 -0.300 0.500 S13 C14 #5 C17 #8 H13 15 1 1 5 0 62.444 0.330 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.461 0.000 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H15 15 1 1 5 0 -58.547 0.401 1.142 -0.644 0.367 C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.649 0.009 0.000 1.423 0.000 N15 C14 #5 C17 #8 H13 8 1 1 5 0 179.379 0.000 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H14 8 1 1 5 0 -61.526 -1.503 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H15 8 1 1 5 0 58.388 -1.462 -0.744 -1.235 0.337 N16 N15 #6 C14 #5 C17 9 8 1 1 0 -135.626 0.274 0.000 -0.300 0.500 N16 N15 #6 C14 #5 H1 9 8 1 5 0 101.526 0.104 0.000 -0.300 0.500 C17 C14 #5 N15 #6 H2 1 1 8 23 0 94.972 0.301 -0.428 0.323 0.280 H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.281 -0.786 0.284 -1.386 0.314 H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.814 -0.845 0.284 -1.386 0.314 H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.272 0.000 0.284 -1.386 0.314 H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.876 -0.041 -0.152 -0.440 0.357 N26 C27 #18 S28 #19 C29 66 63 44 63 0 1.022 0.002 0.000 7.000 0.000 N26 C27 #18 N30 #21 H24 66 63 40 28 0 16.813 0.301 0.000 3.600 0.000 N26 C27 #18 N30 #21 H25 66 63 40 28 0 154.563 0.664 0.000 3.600 0.000 N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.204 0.000 0.000 7.000 0.000 N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.571 0.000 0.000 7.000 0.000 N26 C25 #36 C21 #25 C19 66 64 3 3 1 -174.682 0.021 0.000 2.500 0.000 N26 C25 #36 C21 #25 N22 66 64 3 9 1 4.043 0.012 0.000 2.500 0.000 C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.951 0.002 0.000 7.000 0.000 C27 N26 #17 C25 #36 C21 63 66 64 3 0 -179.562 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.417 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.012 0.002 0.000 7.000 0.000 S28 C27 #18 N26 #17 C25 44 63 66 64 0 -1.301 0.004 0.000 7.000 0.000 S28 C27 #18 N30 #21 H24 44 63 40 28 0 -161.977 0.345 0.000 3.600 0.000 S28 C27 #18 N30 #21 H25 44 63 40 28 0 -24.227 0.606 0.000 3.600 0.000 S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.670 0.000 0.000 7.000 0.000 C29 S28 #19 C27 #18 N30 63 44 63 40 0 179.899 0.000 0.000 7.000 0.000 C29 C25 #36 C21 #25 C19 63 64 3 3 1 4.743 0.017 0.000 2.500 0.000 C29 C25 #36 C21 #25 N22 63 64 3 9 1 -176.532 0.009 0.000 2.500 0.000 N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.841 0.000 0.000 7.000 0.000 N18 C19 #23 C21 #25 N22 10 3 3 9 1 -58.356 0.435 0.000 0.600 0.000 N18 C19 #23 C21 #25 C25 10 3 3 64 1 120.313 0.447 0.000 0.600 0.000 C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.449 0.029 0.000 16.000 0.000 O20 C19 #23 N18 #22 H16 7 3 10 28 0 -157.226 0.658 1.435 4.975 -0.454 O20 C19 #23 N18 #22 H17 7 3 10 28 0 -18.791 1.560 1.435 4.975 -0.454 O20 C19 #23 C21 #25 N22 7 3 3 9 1 122.966 0.422 0.000 0.600 0.000 O20 C19 #23 C21 #25 C25 7 3 3 64 1 -58.366 0.435 0.000 0.600 0.000 C21 C19 #23 N18 #22 H16 3 3 10 28 2 24.131 1.003 0.000 6.000 0.000 C21 C19 #23 N18 #22 H17 3 3 10 28 2 162.566 0.539 0.000 6.000 0.000 C21 N22 #26 O23 #27 C24 3 9 6 1 0 -173.069 0.052 0.000 3.600 0.000 C21 C25 #36 C29 #20 H3 3 64 63 5 0 0.963 0.002 0.000 7.000 0.000 N22 O23 #27 C24 #35 H18 9 6 1 5 0 -61.089 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H19 9 6 1 5 0 60.880 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H20 9 6 1 5 0 179.881 0.000 0.000 0.000 0.200 O23 N22 #26 C21 #25 C25 6 9 3 64 0 178.855 0.006 0.000 16.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.9938 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 3.979 8.787 36.258 -27.471 -7.066 2.259 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S13 #4 C10 #1 4.332 -0.122 0.081 -0.203 -4.850 4.180 0.128 C14 #5 S11 #2 4.173 -0.128 0.131 -0.259 -10.940 4.180 0.128 N15 #6 C10 #1 4.254 -0.061 0.030 -0.091 -10.239 3.984 0.070 N15 #6 S11 #2 3.870 -0.077 0.393 -0.470 13.602 4.215 0.134 N16 #7 C10 #1 2.923 0.973 1.823 -0.849 -9.692 3.867 0.069 C17 #8 C12 #3 3.689 -0.050 0.166 -0.216 0.000 3.961 0.068 C17 #8 N16 #7 3.570 -0.045 0.189 -0.233 0.000 3.867 0.069 H8 #9 C12 #3 2.877 0.194 0.443 -0.249 0.000 3.633 0.027 H8 #9 S13 #4 4.392 -0.032 0.010 -0.043 0.000 3.929 0.044 H8 #9 N16 #7 2.943 0.060 0.249 -0.189 0.000 3.489 0.031 H9 #10 C12 #3 2.940 0.133 0.350 -0.217 0.000 3.633 0.027 H9 #10 N16 #7 2.753 0.233 0.522 -0.290 0.000 3.489 0.031 H10 #11 C12 #3 3.681 -0.027 0.023 -0.050 0.000 3.633 0.027 H13 #12 S13 #4 2.985 0.582 1.110 -0.527 0.000 3.929 0.044 H13 #12 N15 #6 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028 H14 #13 S13 #4 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044 H14 #13 N15 #6 2.730 0.476 0.850 -0.375 0.000 3.667 0.028 H15 #14 C12 #3 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027 H15 #14 S13 #4 2.968 0.632 1.180 -0.548 0.000 3.929 0.044 H15 #14 N15 #6 2.729 0.477 0.852 -0.375 0.000 3.667 0.028 H15 #14 N16 #7 3.645 -0.029 0.018 -0.047 0.000 3.489 0.031 H1 #15 C12 #3 3.107 0.035 0.187 -0.152 0.000 3.633 0.027 H1 #15 N16 #7 2.995 0.035 0.203 -0.168 0.000 3.489 0.031 H1 #15 H13 #12 2.509 0.040 0.170 -0.129 0.000 2.970 0.022 H1 #15 H14 #13 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H1 #15 H15 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H2 #16 C12 #3 3.015 -0.017 0.101 -0.118 21.414 3.299 0.033 H2 #16 C17 #8 2.965 -0.012 0.115 -0.127 0.000 3.276 0.033 H2 #16 H14 #13 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021 H2 #16 H1 #15 2.263 0.100 0.265 -0.166 0.000 2.792 0.021 N30 #21 C29 #20 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068 N18 #22 C10 #1 4.122 -0.064 0.036 -0.100 -14.646 3.914 0.070 N18 #22 S11 #2 4.695 -0.091 0.027 -0.118 20.771 4.162 0.130 N18 #22 C12 #3 3.709 -0.058 0.148 -0.206 -51.726 3.938 0.070 N18 #22 S13 #4 4.530 -0.106 0.043 -0.149 21.518 4.162 0.130 N18 #22 C14 #5 4.064 -0.066 0.043 -0.109 -32.289 3.914 0.070 N18 #22 N15 #6 3.056 0.760 1.533 -0.773 49.357 3.962 0.072 N18 #22 N16 #7 3.025 0.555 1.233 -0.678 43.461 3.841 0.072 N18 #22 C17 #8 4.153 -0.062 0.032 -0.095 0.000 3.914 0.070 N18 #22 H8 #9 3.278 -0.018 0.085 -0.102 0.000 3.563 0.030 N18 #22 H15 #14 3.509 -0.030 0.036 -0.066 0.000 3.563 0.030 N18 #22 C29 #20 4.049 -0.068 0.069 -0.137 7.129 4.055 0.068 C19 #23 C10 #1 4.296 -0.056 0.024 -0.080 11.072 3.961 0.068 C19 #23 S11 #2 4.702 -0.093 0.029 -0.123 -16.332 4.198 0.129 C19 #23 C12 #3 3.937 -0.068 0.079 -0.146 38.406 3.984 0.068 C19 #23 S13 #4 4.507 -0.111 0.052 -0.163 -17.033 4.198 0.129 C19 #23 C14 #5 4.453 -0.048 0.015 -0.063 23.230 3.961 0.068 C19 #23 N15 #6 3.807 -0.062 0.133 -0.195 -31.298 4.006 0.070 C19 #23 N16 #7 3.691 -0.060 0.135 -0.195 -28.131 3.892 0.069 C19 #23 C17 #8 4.350 -0.053 0.020 -0.073 0.000 3.961 0.068 C19 #23 H8 #9 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027 C19 #23 H15 #14 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027 C19 #23 N26 #17 3.883 -0.066 0.055 -0.120 -22.551 3.823 0.067 C19 #23 S28 #19 4.724 -0.091 0.028 -0.119 -3.506 4.198 0.129 C19 #23 C29 #20 3.032 1.230 2.166 -0.936 -5.600 4.095 0.067 O20 #24 C10 #1 3.744 -0.067 0.067 -0.134 -11.475 3.747 0.067 O20 #24 S11 #2 3.890 -0.106 0.182 -0.288 17.824 4.040 0.113 O20 #24 C12 #3 3.390 -0.013 0.252 -0.265 -40.282 3.776 0.066 O20 #24 S13 #4 3.892 -0.107 0.181 -0.287 17.813 4.040 0.113 O20 #24 C14 #5 4.325 -0.042 0.010 -0.052 -21.631 3.747 0.067 O20 #24 N15 #6 3.908 -0.065 0.048 -0.113 27.593 3.805 0.067 O20 #24 N16 #7 3.553 -0.070 0.103 -0.173 26.425 3.655 0.072 O20 #24 H8 #9 2.852 0.024 0.203 -0.180 0.000 3.280 0.036 O20 #24 H15 #14 3.554 -0.030 0.013 -0.043 0.000 3.280 0.036 O20 #24 S28 #19 4.824 -0.059 0.011 -0.070 3.107 4.040 0.113 O20 #24 C29 #20 3.144 0.340 0.847 -0.507 6.519 3.916 0.061 C21 #25 C27 #18 3.608 0.016 0.321 -0.305 16.865 4.095 0.067 C21 #25 S28 #19 3.981 -0.113 0.253 -0.366 -2.649 4.198 0.129 N22 #26 N26 #17 2.806 0.991 1.862 -0.870 25.288 3.709 0.071 N22 #26 C27 #18 4.095 -0.065 0.051 -0.117 -18.990 4.015 0.066 N22 #26 S28 #19 4.894 -0.069 0.013 -0.082 2.756 4.127 0.126 N22 #26 C29 #20 3.670 -0.034 0.205 -0.239 3.778 4.015 0.066 N22 #26 N18 #22 3.033 0.533 1.199 -0.666 33.158 3.841 0.072 N22 #26 O20 #24 3.425 -0.056 0.163 -0.219 20.958 3.655 0.072 O23 #27 N15 #6 4.417 -0.043 0.011 -0.054 9.308 3.827 0.069 O23 #27 C17 #8 3.878 -0.066 0.047 -0.113 0.000 3.771 0.068 O23 #27 H15 #14 2.984 -0.007 0.136 -0.143 0.000 3.325 0.035 O23 #27 N18 #22 2.790 1.195 2.147 -0.952 20.297 3.742 0.071 O23 #27 C19 #23 2.659 2.374 3.717 -1.343 -12.567 3.799 0.067 O23 #27 O20 #24 3.580 -0.075 0.063 -0.138 11.316 3.526 0.076 H16 #28 C21 #25 2.558 0.321 0.661 -0.341 18.939 3.299 0.033 H16 #28 O23 #27 2.300 -0.014 0.046 -0.060 -11.345 2.469 0.019 H17 #29 C10 #1 3.559 -0.027 0.011 -0.038 7.830 3.276 0.033 H17 #29 C12 #3 2.825 0.040 0.220 -0.180 31.282 3.299 0.033 H17 #29 C14 #5 3.282 -0.033 0.032 -0.065 18.438 3.276 0.033 H17 #29 N15 #6 2.144 0.086 0.222 -0.136 -32.316 2.657 0.017 H17 #29 N16 #7 2.014 0.139 0.307 -0.168 -29.942 2.561 0.018 H17 #29 H8 #9 2.924 -0.020 0.012 -0.031 0.000 2.792 0.021 H17 #29 H2 #16 2.715 -0.020 0.013 -0.034 15.999 2.614 0.022 H17 #29 O20 #24 2.499 -0.019 0.014 -0.033 -20.604 2.443 0.019 H17 #29 C21 #25 3.352 -0.032 0.027 -0.059 14.520 3.299 0.033 H18 #30 C21 #25 3.802 -0.025 0.015 -0.041 0.000 3.633 0.027 H18 #30 N22 #26 2.554 0.658 1.127 -0.469 0.000 3.489 0.031 H19 #31 C21 #25 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027 H19 #31 N22 #26 2.553 0.664 1.134 -0.470 0.000 3.489 0.031 H20 #32 C17 #8 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028 H20 #32 N22 #26 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031 H24 #33 N26 #17 2.502 -0.018 0.017 -0.036 -22.066 2.494 0.018 H25 #34 S28 #19 2.804 -0.030 0.028 -0.058 -2.793 2.793 0.030 C24 #35 C17 #8 4.377 -0.051 0.017 -0.068 0.000 3.938 0.068 C24 #35 H15 #14 3.631 -0.028 0.025 -0.053 0.000 3.599 0.028 C24 #35 N18 #22 4.144 -0.063 0.033 -0.096 -17.735 3.914 0.070 C24 #35 C19 #23 4.076 -0.065 0.047 -0.112 14.196 3.961 0.068 C24 #35 C21 #25 3.470 0.028 0.349 -0.321 10.620 3.961 0.068 C24 #35 H16 #28 3.500 -0.029 0.014 -0.043 9.690 3.276 0.033 C25 #36 N30 #21 3.515 0.051 0.395 -0.344 -8.720 4.055 0.068 C25 #36 N18 #22 3.582 0.012 0.316 -0.305 -7.747 4.055 0.068 C25 #36 O20 #24 3.113 0.403 0.943 -0.540 -6.338 3.916 0.061 C25 #36 O23 #27 3.621 -0.038 0.179 -0.216 -2.079 3.936 0.063 C25 #36 C24 #35 4.659 -0.044 0.012 -0.055 2.788 4.075 0.067 H3 #37 N26 #17 3.374 -0.034 0.033 -0.066 -6.167 3.368 0.034 H3 #37 C27 #18 3.475 -0.013 0.074 -0.087 4.898 3.793 0.025 H3 #37 N18 #22 3.835 -0.025 0.011 -0.037 -10.258 3.563 0.030 H3 #37 C19 #23 2.860 0.213 0.472 -0.259 10.783 3.633 0.027 H3 #37 O20 #24 2.662 0.166 0.447 -0.281 -10.470 3.280 0.036 H3 #37 C21 #25 2.928 0.143 0.366 -0.223 6.723 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BSALAP01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 6 N1 #3 9 N2 #4 38 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 29 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OC=C N1 #3 N=C N2 #4 NPYD C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 C=N C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HOCC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.111 O1 #2 -0.532 N1 #3 -0.629 N2 #4 -0.620 C1 #5 -0.150 C2 #6 0.111 C3 #7 -0.150 C4 #8 -0.150 C5 #9 0.083 C6 #10 0.086 C7 #11 0.304 C8 #12 0.489 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 0.160 H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.060 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.84068 Bond Stretching 2.08386 Angle Bending 3.69608 Out-of-Plane Bending 0.00930 Stretch-Bend 0.67140 Bond Torsion Rotatable Bonds 0.74196 Ring Bonds 0.02004 Total Torsion 0.76200 Nonbonded vdW Repulsion 66.66081 vdW Attraction -29.50882 Net vdW 37.15200 Electrostatic -37.53395 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C2 #6 13 37 0 1.891 1.891 0.000 0.000 3.031 O1 #2 C5 #9 6 37 0 1.368 1.376 -0.008 0.028 5.614 O1 #2 H1 #17 6 29 0 0.984 0.973 0.011 0.063 7.839 N1 #3 C7 #11 9 3 0 1.296 1.290 0.006 0.029 10.077 N1 #3 C8 #12 9 37 1 1.403 1.393 0.010 0.039 5.529 N2 #4 C8 #12 38 37 0 1.350 1.333 0.017 0.119 5.737 N2 #4 C12 #16 38 37 0 1.351 1.333 0.018 0.136 5.737 C1 #5 C2 #6 37 37 0 1.395 1.374 0.021 0.177 5.573 C1 #5 C6 #10 37 37 0 1.399 1.374 0.025 0.231 5.573 C1 #5 H2 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C2 #6 C3 #7 37 37 0 1.395 1.374 0.021 0.175 5.573 C3 #7 C4 #8 37 37 0 1.396 1.374 0.022 0.179 5.573 C3 #7 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.134 5.573 C4 #8 H4 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #9 C6 #10 37 37 0 1.401 1.374 0.027 0.274 5.573 C6 #10 C7 #11 37 3 1 1.478 1.457 0.021 0.143 4.488 C7 #11 H5 #21 3 5 0 1.106 1.101 0.005 0.009 4.650 C8 #12 C9 #13 37 37 0 1.388 1.374 0.014 0.078 5.573 C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.127 5.573 C9 #13 H6 #22 37 5 0 1.084 1.084 0.000 0.000 5.306 C10 #14 C11 #15 37 37 0 1.389 1.374 0.015 0.085 5.573 C10 #14 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #15 C12 #16 37 37 0 1.385 1.374 0.011 0.047 5.573 C11 #15 H8 #24 37 5 0 1.084 1.084 0.000 0.000 5.306 C12 #16 H9 #25 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.0839 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O1 #2 H1 37 6 29 0 106.880 105.409 1.471 0.034 0.726 C7 N1 #3 C8 3 9 37 1 117.515 111.663 5.852 0.853 1.185 C8 N2 #4 C12 37 38 37 0 117.029 115.406 1.623 0.062 1.085 C2 C1 #5 C6 37 37 37 0 119.383 119.977 -0.594 0.005 0.669 C2 C1 #5 H2 37 37 5 0 120.063 120.571 -0.508 0.003 0.563 C6 C1 #5 H2 37 37 5 0 120.554 120.571 -0.017 0.000 0.563 BR1 C2 #6 C1 13 37 37 0 119.598 118.117 1.481 0.044 0.917 BR1 C2 #6 C3 13 37 37 0 119.606 118.117 1.489 0.044 0.917 C1 C2 #6 C3 37 37 37 0 120.796 119.977 0.819 0.010 0.669 C2 C3 #7 C4 37 37 37 0 119.733 119.977 -0.244 0.001 0.669 C2 C3 #7 H3 37 37 5 0 120.818 120.571 0.247 0.001 0.563 C4 C3 #7 H3 37 37 5 0 119.449 120.571 -1.122 0.016 0.563 C3 C4 #8 C5 37 37 37 0 119.824 119.977 -0.153 0.000 0.669 C3 C4 #8 H4 37 37 5 0 120.289 120.571 -0.282 0.001 0.563 C5 C4 #8 H4 37 37 5 0 119.887 120.571 -0.684 0.006 0.563 O1 C5 #9 C4 6 37 37 0 116.630 116.495 0.135 0.000 0.968 O1 C5 #9 C6 6 37 37 0 122.945 116.495 6.450 0.843 0.968 C4 C5 #9 C6 37 37 37 0 120.425 119.977 0.448 0.003 0.669 C1 C6 #10 C5 37 37 37 0 119.837 119.977 -0.140 0.000 0.669 C1 C6 #10 C7 37 37 3 1 117.999 114.475 3.524 0.212 0.798 C5 C6 #10 C7 37 37 3 1 122.163 114.475 7.688 0.979 0.798 N1 C7 #11 C6 9 3 37 1 121.153 119.569 1.584 0.054 0.997 N1 C7 #11 H5 9 3 5 0 122.585 119.491 3.094 0.128 0.623 C6 C7 #11 H5 37 3 5 1 116.260 116.400 -0.140 0.000 0.564 N1 C8 #12 N2 9 37 38 1 118.140 117.591 0.549 0.007 1.137 N1 C8 #12 C9 9 37 37 1 118.962 121.003 -2.041 0.090 0.974 N2 C8 #12 C9 38 37 37 0 122.863 126.139 -3.276 0.143 0.596 C8 C9 #13 C10 37 37 37 0 118.940 119.977 -1.037 0.016 0.669 C8 C9 #13 H6 37 37 5 0 120.184 120.571 -0.387 0.002 0.563 C10 C9 #13 H6 37 37 5 0 120.876 120.571 0.305 0.001 0.563 C9 C10 #14 C11 37 37 37 0 119.116 119.977 -0.861 0.011 0.669 C9 C10 #14 H7 37 37 5 0 120.307 120.571 -0.264 0.001 0.563 C11 C10 #14 H7 37 37 5 0 120.576 120.571 0.005 0.000 0.563 C10 C11 #15 C12 37 37 37 0 118.076 119.977 -1.901 0.054 0.669 C10 C11 #15 H8 37 37 5 0 121.165 120.571 0.594 0.004 0.563 C12 C11 #15 H8 37 37 5 0 120.759 120.571 0.188 0.000 0.563 N2 C12 #16 C11 38 37 37 0 123.973 126.139 -2.166 0.062 0.596 N2 C12 #16 H9 38 37 5 0 115.136 115.588 -0.452 0.003 0.693 C11 C12 #16 H9 37 37 5 0 120.891 120.571 0.320 0.001 0.563 TOTAL ANGLE STRAIN ENERGY = 3.6961 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O1 #2 H1 37 6 29 0 106.880 1.471 -0.008 -0.007 0.241 H1 O1 #2 C5 29 6 37 0 106.880 1.471 0.011 0.005 0.130 C7 N1 #3 C8 3 9 37 2 117.515 5.852 0.006 0.028 0.300 C8 N1 #3 C7 37 9 3 2 117.515 5.852 0.010 0.044 0.300 C8 N2 #4 C12 37 38 37 0 117.029 1.623 0.017 -0.024 -0.342 C12 N2 #4 C8 37 38 37 0 117.029 1.623 0.018 -0.026 -0.342 C2 C1 #5 C6 37 37 37 0 119.383 -0.594 0.021 0.013 -0.411 C6 C1 #5 C2 37 37 37 0 119.383 -0.594 0.025 0.015 -0.411 C2 C1 #5 H2 37 37 5 0 120.063 -0.508 0.021 -0.007 0.250 H2 C1 #5 C2 5 37 37 0 120.063 -0.508 0.003 -0.001 0.279 C6 C1 #5 H2 37 37 5 0 120.554 -0.017 0.025 0.000 0.250 H2 C1 #5 C6 5 37 37 0 120.554 -0.017 0.003 0.000 0.279 BR1 C2 #6 C1 13 37 37 0 119.598 1.481 0.000 0.000 0.500 C1 C2 #6 BR1 37 37 13 0 119.598 1.481 0.021 0.024 0.300 BR1 C2 #6 C3 13 37 37 0 119.606 1.489 0.000 0.000 0.500 C3 C2 #6 BR1 37 37 13 0 119.606 1.489 0.021 0.024 0.300 C1 C2 #6 C3 37 37 37 0 120.796 0.819 0.021 -0.018 -0.411 C3 C2 #6 C1 37 37 37 0 120.796 0.819 0.021 -0.018 -0.411 C2 C3 #7 C4 37 37 37 0 119.733 -0.244 0.021 0.005 -0.411 C4 C3 #7 C2 37 37 37 0 119.733 -0.244 0.022 0.005 -0.411 C2 C3 #7 H3 37 37 5 0 120.818 0.247 0.021 0.003 0.250 H3 C3 #7 C2 5 37 37 0 120.818 0.247 0.003 0.001 0.279 C4 C3 #7 H3 37 37 5 0 119.449 -1.122 0.022 -0.015 0.250 H3 C3 #7 C4 5 37 37 0 119.449 -1.122 0.003 -0.002 0.279 C3 C4 #8 C5 37 37 37 0 119.824 -0.153 0.022 0.003 -0.411 C5 C4 #8 C3 37 37 37 0 119.824 -0.153 0.019 0.003 -0.411 C3 C4 #8 H4 37 37 5 0 120.289 -0.282 0.022 -0.004 0.250 H4 C4 #8 C3 5 37 37 0 120.289 -0.282 0.003 -0.001 0.279 C5 C4 #8 H4 37 37 5 0 119.887 -0.684 0.019 -0.008 0.250 H4 C4 #8 C5 5 37 37 0 119.887 -0.684 0.003 -0.001 0.279 O1 C5 #9 C4 6 37 37 0 116.630 0.135 -0.008 -0.002 0.830 C4 C5 #9 O1 37 37 6 0 116.630 0.135 0.019 0.002 0.339 O1 C5 #9 C6 6 37 37 0 122.945 6.450 -0.008 -0.110 0.830 C6 C5 #9 O1 37 37 6 0 122.945 6.450 0.027 0.147 0.339 C4 C5 #9 C6 37 37 37 0 120.425 0.448 0.019 -0.009 -0.411 C6 C5 #9 C4 37 37 37 0 120.425 0.448 0.027 -0.012 -0.411 C1 C6 #10 C5 37 37 37 0 119.837 -0.140 0.025 0.004 -0.411 C5 C6 #10 C1 37 37 37 0 119.837 -0.140 0.027 0.004 -0.411 C1 C6 #10 C7 37 37 3 1 117.999 3.524 0.025 0.047 0.217 C7 C6 #10 C1 3 37 37 1 117.999 3.524 0.021 0.034 0.179 C5 C6 #10 C7 37 37 3 1 122.163 7.688 0.027 0.112 0.217 C7 C6 #10 C5 3 37 37 1 122.163 7.688 0.021 0.074 0.179 N1 C7 #11 C6 9 3 37 2 121.153 1.584 0.006 0.008 0.300 C6 C7 #11 N1 37 3 9 2 121.153 1.584 0.021 0.026 0.300 N1 C7 #11 H5 9 3 5 0 122.585 3.094 0.006 0.033 0.669 H5 C7 #11 N1 5 3 9 0 122.585 3.094 0.005 0.001 0.037 C6 C7 #11 H5 37 3 5 2 116.260 -0.140 0.021 -0.002 0.300 H5 C7 #11 C6 5 3 37 2 116.260 -0.140 0.005 0.000 0.100 N1 C8 #12 N2 9 37 38 1 118.140 0.549 0.010 0.004 0.300 N2 C8 #12 N1 38 37 9 1 118.140 0.549 0.017 0.007 0.300 N1 C8 #12 C9 9 37 37 1 118.962 -2.041 0.010 -0.015 0.300 C9 C8 #12 N1 37 37 9 1 118.962 -2.041 0.014 -0.022 0.300 N2 C8 #12 C9 38 37 37 0 122.863 -3.276 0.017 0.066 -0.466 C9 C8 #12 N2 37 37 38 0 122.863 -3.276 0.014 0.049 -0.424 C8 C9 #13 C10 37 37 37 0 118.940 -1.037 0.014 0.015 -0.411 C10 C9 #13 C8 37 37 37 0 118.940 -1.037 0.018 0.019 -0.411 C8 C9 #13 H6 37 37 5 0 120.184 -0.387 0.014 -0.003 0.250 H6 C9 #13 C8 5 37 37 0 120.184 -0.387 0.000 0.000 0.279 C10 C9 #13 H6 37 37 5 0 120.876 0.305 0.018 0.003 0.250 H6 C9 #13 C10 5 37 37 0 120.876 0.305 0.000 0.000 0.279 C9 C10 #14 C11 37 37 37 0 119.116 -0.861 0.018 0.016 -0.411 C11 C10 #14 C9 37 37 37 0 119.116 -0.861 0.015 0.013 -0.411 C9 C10 #14 H7 37 37 5 0 120.307 -0.264 0.018 -0.003 0.250 H7 C10 #14 C9 5 37 37 0 120.307 -0.264 0.002 0.000 0.279 C11 C10 #14 H7 37 37 5 0 120.576 0.005 0.015 0.000 0.250 H7 C10 #14 C11 5 37 37 0 120.576 0.005 0.002 0.000 0.279 C10 C11 #15 C12 37 37 37 0 118.076 -1.901 0.015 0.029 -0.411 C12 C11 #15 C10 37 37 37 0 118.076 -1.901 0.011 0.022 -0.411 C10 C11 #15 H8 37 37 5 0 121.165 0.594 0.015 0.006 0.250 H8 C11 #15 C10 5 37 37 0 121.165 0.594 0.000 0.000 0.279 C12 C11 #15 H8 37 37 5 0 120.759 0.188 0.011 0.001 0.250 H8 C11 #15 C12 5 37 37 0 120.759 0.188 0.000 0.000 0.279 N2 C12 #16 C11 38 37 37 0 123.973 -2.166 0.018 0.047 -0.466 C11 C12 #16 N2 37 37 38 0 123.973 -2.166 0.011 0.025 -0.424 N2 C12 #16 H9 38 37 5 0 115.136 -0.452 0.018 -0.008 0.389 H9 C12 #16 N2 5 37 38 0 115.136 -0.452 0.002 -0.001 0.267 C11 C12 #16 H9 37 37 5 0 120.891 0.320 0.011 0.002 0.250 H9 C12 #16 C11 5 37 37 0 120.891 0.320 0.002 0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6714 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H2 #18 37 37 37 5 0.000 0.000 0.015 C2 C1 H2 C6 #10 37 37 5 37 0.000 0.000 0.015 C6 C1 H2 C2 #6 37 37 5 37 0.000 0.000 0.015 BR1 C2 C1 C3 #7 13 37 37 37 0.000 0.000 0.035 BR1 C2 C3 C1 #5 13 37 37 37 0.000 0.000 0.035 C1 C2 C3 BR1 #1 37 37 37 13 0.000 0.000 0.035 C2 C3 C4 H3 #19 37 37 37 5 -0.059 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 0.060 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 -0.059 0.000 0.015 C3 C4 C5 H4 #20 37 37 37 5 -0.080 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 0.080 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 -0.080 0.000 0.015 O1 C5 C4 C6 #10 6 37 37 37 -0.076 0.000 0.048 O1 C5 C6 C4 #8 6 37 37 37 0.081 0.000 0.048 C4 C5 C6 O1 #2 37 37 37 6 -0.079 0.000 0.048 C1 C6 C5 C7 #11 37 37 37 3 0.000 0.000 0.027 C1 C6 C7 C5 #9 37 37 3 37 0.000 0.000 0.027 C5 C6 C7 C1 #5 37 37 3 37 0.000 0.000 0.027 N1 C7 C6 H5 #21 9 3 37 5 0.441 0.000 0.081 N1 C7 H5 C6 #10 9 3 5 37 -0.448 0.000 0.081 C6 C7 H5 N1 #3 37 3 5 9 0.421 0.000 0.081 N1 C8 N2 C9 #13 9 37 38 37 -1.842 0.003 0.035 N1 C8 C9 N2 #4 9 37 37 38 1.857 0.003 0.035 N2 C8 C9 N1 #3 38 37 37 9 -1.934 0.003 0.035 C8 C9 C10 H6 #22 37 37 37 5 -0.070 0.000 0.015 C8 C9 H6 C10 #14 37 37 5 37 0.071 0.000 0.015 C10 C9 H6 C8 #12 37 37 5 37 -0.072 0.000 0.015 C9 C10 C11 H7 #23 37 37 37 5 -0.235 0.000 0.015 C9 C10 H7 C11 #15 37 37 5 37 0.238 0.000 0.015 C11 C10 H7 C9 #13 37 37 5 37 -0.238 0.000 0.015 C10 C11 C12 H8 #24 37 37 37 5 -0.211 0.000 0.015 C10 C11 H8 C12 #16 37 37 5 37 0.218 0.000 0.015 C12 C11 H8 C10 #14 37 37 5 37 -0.217 0.000 0.015 N2 C12 C11 H9 #25 38 37 37 5 0.102 0.000 0.046 N2 C12 H9 C11 #15 38 37 5 37 -0.093 0.000 0.046 C11 C12 H9 N2 #4 37 37 5 38 0.099 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0093 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C2 #6 C1 #5 C6 13 37 37 37 0 -179.956 0.000 0.000 7.000 0.000 BR1 C2 #6 C1 #5 H2 13 37 37 5 0 0.056 0.000 0.000 7.000 0.000 BR1 C2 #6 C3 #7 C4 13 37 37 37 0 -179.973 0.000 0.000 7.000 0.000 BR1 C2 #6 C3 #7 H3 13 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 C3 6 37 37 37 0 179.825 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 H4 6 37 37 5 0 -0.084 0.000 0.000 7.000 0.000 O1 C5 #9 C6 #10 C1 6 37 37 37 0 -179.748 0.000 0.000 7.000 0.000 O1 C5 #9 C6 #10 C7 6 37 37 3 0 0.280 0.000 0.000 7.000 0.000 N1 C7 #11 C6 #10 C1 9 3 37 37 1 -178.815 0.001 0.000 2.500 0.000 N1 C7 #11 C6 #10 C5 9 3 37 37 1 1.157 0.001 0.000 2.500 0.000 N1 C8 #12 N2 #4 C12 9 37 38 37 0 178.379 0.006 0.000 7.000 0.000 N1 C8 #12 C9 #13 C10 9 37 37 37 0 -178.510 0.005 0.000 7.000 0.000 N1 C8 #12 C9 #13 H6 9 37 37 5 0 1.409 0.004 0.000 7.000 0.000 N2 C8 #12 N1 #3 C7 38 37 9 3 1 27.719 0.389 0.000 1.800 0.000 N2 C8 #12 C9 #13 C10 38 37 37 37 0 -0.721 0.001 0.000 7.000 0.000 N2 C8 #12 C9 #13 H6 38 37 37 5 0 179.198 0.001 0.000 7.000 0.000 N2 C12 #16 C11 #15 C10 38 37 37 37 0 -0.194 0.000 0.000 7.000 0.000 N2 C12 #16 C11 #15 H8 38 37 37 5 0 -179.948 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.051 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.158 0.000 0.000 7.000 0.000 C1 C6 #10 C7 #11 H5 37 37 3 5 1 0.693 0.000 0.000 2.500 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.123 0.000 0.000 7.000 0.000 C2 C1 #5 C6 #10 C7 37 37 37 3 0 179.850 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 179.891 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.020 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 H2 37 37 37 5 0 -179.968 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.087 0.000 0.000 7.000 0.000 C4 C5 #9 O1 #2 H1 37 37 6 29 0 -178.713 0.001 0.000 2.801 0.000 C4 C5 #9 C6 #10 C7 37 37 37 3 0 -179.814 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000 C5 C6 #10 C1 #5 H2 37 37 37 5 0 179.864 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H5 37 37 3 5 1 -179.334 0.000 0.000 2.500 0.000 C6 C5 #9 O1 #2 H1 37 37 6 29 0 1.196 0.001 0.000 2.801 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C6 C7 #11 N1 #3 C8 37 3 9 37 0 -179.245 0.003 0.000 16.000 0.000 C7 N1 #3 C8 #12 C9 3 9 37 37 1 -154.387 0.336 0.000 1.800 0.000 C7 C6 #10 C1 #5 H2 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000 C8 N1 #3 C7 #11 H5 37 9 3 5 0 1.278 0.008 0.000 16.000 0.000 C8 N2 #4 C12 #16 C11 37 38 37 37 0 -0.107 0.000 0.000 7.000 0.000 C8 N2 #4 C12 #16 H9 37 38 37 5 0 -179.994 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.385 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H7 37 37 37 5 0 -179.887 0.000 0.000 7.000 0.000 C9 C8 #12 N2 #4 C12 37 37 38 37 0 0.573 0.001 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H8 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C10 C11 #15 C12 #16 H9 37 37 37 5 0 179.687 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H6 37 37 37 5 0 -179.533 0.000 0.000 7.000 0.000 C12 C11 #15 C10 #14 H7 37 37 37 5 0 -179.682 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000 H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.195 0.000 0.000 7.000 0.000 H7 C10 #14 C11 #15 H8 5 37 37 5 0 0.071 0.000 0.000 7.000 0.000 H8 C11 #15 C12 #16 H9 5 37 37 5 0 -0.067 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.7620 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.360 37.152 66.661 -29.509 -37.534 0.742 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 2.667 1.743 2.912 -1.168 40.931 3.682 0.073 C1 #5 O1 #2 3.694 -0.050 0.140 -0.190 5.314 3.936 0.063 C1 #5 N1 #3 3.656 -0.030 0.214 -0.244 6.340 4.015 0.066 C2 #6 O1 #2 4.147 -0.057 0.032 -0.089 -4.677 3.936 0.063 C3 #7 O1 #2 3.635 -0.040 0.170 -0.211 5.399 3.936 0.063 C4 #8 BR1 #1 4.158 -0.158 0.224 -0.382 0.985 4.265 0.162 C4 #8 N1 #3 4.287 -0.058 0.028 -0.086 7.224 4.015 0.066 C4 #8 C1 #5 2.802 3.862 5.684 -1.822 1.965 4.193 0.068 C5 #9 BR1 #1 4.671 -0.128 0.050 -0.178 -0.644 4.265 0.162 C5 #9 N1 #3 2.896 1.677 2.774 -1.097 -4.387 4.015 0.066 C5 #9 C2 #6 2.780 4.165 6.079 -1.914 0.806 4.193 0.068 C6 #10 BR1 #1 4.158 -0.158 0.223 -0.382 -0.566 4.265 0.162 C6 #10 N2 #4 4.153 -0.062 0.040 -0.101 -4.222 3.995 0.065 C6 #10 C3 #7 2.796 3.942 5.788 -1.846 -1.131 4.193 0.068 C7 #11 O1 #2 2.934 0.699 1.416 -0.717 -13.504 3.799 0.067 C7 #11 N2 #4 2.698 2.522 3.924 -1.403 -17.072 3.869 0.068 C7 #11 C2 #6 3.751 -0.036 0.201 -0.237 2.209 4.095 0.067 C7 #11 C3 #7 4.274 -0.063 0.039 -0.101 -3.500 4.095 0.067 C7 #11 C4 #8 3.793 -0.045 0.175 -0.221 -2.953 4.095 0.067 C8 #12 O1 #2 3.976 -0.062 0.055 -0.117 -21.477 3.936 0.063 C8 #12 C1 #5 4.772 -0.045 0.013 -0.058 -5.051 4.193 0.068 C8 #12 C5 #9 4.298 -0.066 0.049 -0.115 3.081 4.193 0.068 C8 #12 C6 #10 3.693 0.017 0.327 -0.310 2.805 4.193 0.068 C9 #13 O1 #2 4.515 -0.040 0.010 -0.051 5.810 3.936 0.063 C9 #13 C6 #10 4.794 -0.044 0.012 -0.056 -0.886 4.193 0.068 C9 #13 C7 #11 3.531 0.064 0.415 -0.351 -3.170 4.095 0.067 C10 #14 N1 #3 3.673 -0.035 0.202 -0.237 6.311 4.015 0.066 C10 #14 N2 #4 2.796 2.320 3.630 -1.311 8.139 3.995 0.065 C10 #14 C7 #11 4.677 -0.044 0.012 -0.056 -3.201 4.095 0.067 C11 #15 N1 #3 4.142 -0.064 0.044 -0.108 7.474 4.015 0.066 C11 #15 C8 #12 2.740 4.787 6.889 -2.101 -6.549 4.193 0.068 C12 #16 N1 #3 3.585 -0.006 0.272 -0.278 -6.895 4.015 0.066 C12 #16 C7 #11 4.032 -0.067 0.081 -0.148 3.954 4.095 0.067 C12 #16 C9 #13 2.718 5.151 7.360 -2.209 -2.159 4.193 0.068 H1 #17 N1 #3 1.790 0.633 0.989 -0.356 -51.070 2.561 0.018 H1 #17 C4 #8 3.157 -0.022 0.081 -0.102 -5.242 3.403 0.031 H1 #17 C6 #10 2.427 0.902 1.459 -0.557 3.901 3.403 0.031 H1 #17 C7 #11 2.387 0.797 1.327 -0.531 18.628 3.299 0.033 H1 #17 C8 #12 3.025 0.001 0.136 -0.135 23.766 3.403 0.031 H1 #17 C9 #13 3.547 -0.029 0.018 -0.048 -6.232 3.403 0.031 H2 #18 BR1 #1 2.959 0.732 1.388 -0.656 -1.378 3.900 0.055 H2 #18 C3 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #18 C4 #8 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H2 #18 C5 #9 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025 H2 #18 C7 #11 2.671 0.552 0.954 -0.402 4.171 3.633 0.027 H3 #19 BR1 #1 2.973 0.686 1.323 -0.637 -1.372 3.900 0.055 H3 #19 C1 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H3 #19 C5 #9 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025 H3 #19 C6 #10 3.883 -0.024 0.018 -0.042 1.092 3.793 0.025 H4 #20 O1 #2 2.563 0.377 0.759 -0.382 -7.614 3.325 0.035 H4 #20 C1 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H4 #20 C2 #6 3.402 -0.005 0.095 -0.100 1.201 3.793 0.025 H4 #20 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H4 #20 H3 #19 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 H5 #21 N2 #4 2.408 1.164 1.814 -0.651 -5.025 3.450 0.032 H5 #21 C1 #5 2.636 0.940 1.455 -0.515 -0.835 3.793 0.025 H5 #21 C2 #6 4.029 -0.022 0.011 -0.033 0.542 3.793 0.025 H5 #21 C5 #9 3.479 -0.014 0.072 -0.086 0.349 3.793 0.025 H5 #21 C8 #12 2.559 1.272 1.892 -0.621 2.800 3.793 0.025 H5 #21 C9 #13 3.876 -0.024 0.019 -0.043 -0.761 3.793 0.025 H5 #21 C12 #16 3.656 -0.023 0.039 -0.062 0.860 3.793 0.025 H5 #21 H2 #18 2.367 0.137 0.325 -0.188 1.237 2.970 0.022 H6 #22 N1 #3 2.629 0.457 0.846 -0.390 -8.772 3.489 0.031 H6 #22 N2 #4 3.376 -0.032 0.042 -0.074 -6.761 3.450 0.032 H6 #22 C7 #11 3.852 -0.025 0.013 -0.037 3.878 3.633 0.027 H6 #22 C11 #15 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H6 #22 C12 #16 3.802 -0.025 0.024 -0.048 2.069 3.793 0.025 H7 #23 C8 #12 3.385 -0.002 0.101 -0.103 5.319 3.793 0.025 H7 #23 C12 #16 3.373 0.000 0.106 -0.106 1.746 3.793 0.025 H7 #23 H6 #22 2.497 0.046 0.179 -0.133 2.201 2.970 0.022 H8 #24 N2 #4 3.387 -0.032 0.040 -0.072 -6.738 3.450 0.032 H8 #24 C8 #12 3.823 -0.024 0.022 -0.047 6.289 3.793 0.025 H8 #24 C9 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H8 #24 H7 #23 2.502 0.043 0.175 -0.131 2.195 2.970 0.022 H9 #25 C8 #12 3.266 0.025 0.155 -0.130 5.509 3.793 0.025 H9 #25 C9 #13 3.803 -0.025 0.024 -0.048 -1.939 3.793 0.025 H9 #25 C10 #14 3.376 0.000 0.105 -0.105 -1.636 3.793 0.025 H9 #25 H8 #24 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BUPSLB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 S1 #2 72 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 P1A #20 25 S1A #21 72 C1A #22 1 C5A #23 1 C2A #24 1 C3A #25 1 C4A #26 1 H10A #27 5 H11A #28 5 H12A #29 5 H1A #30 5 H2A #31 5 H3A #32 5 H4A #33 5 H5A #34 5 H6A #35 5 H7A #36 5 H8A #37 5 H9A #38 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PTET S1 #2 S-P C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC P1A #20 PTET S1A #21 S-P C1A #22 CR C5A #23 CR C2A #24 CR C3A #25 CR C4A #26 CR H10A #27 HC H11A #28 HC H12A #29 HC H1A #30 HC H2A #31 HC H3A #32 HC H4A #33 HC H5A #34 HC H6A #35 HC H7A #36 HC H8A #37 HC H9A #38 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.677 S1 #2 -0.677 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.677 S1A #21 -0.677 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 S1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.000 S1A #21 0.000 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 56.93022 Bond Stretching 4.17405 Angle Bending 8.31236 Out-of-Plane Bending 0.00000 Stretch-Bend 1.15491 Bond Torsion Rotatable Bonds 1.84620 Ring Bonds 0.00000 Total Torsion 1.84620 Nonbonded vdW Repulsion 64.25311 vdW Attraction -44.52997 Net vdW 19.72314 Electrostatic 21.71958 RMS gradient = 1.56E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #2 25 72 0 1.965 1.950 0.015 0.056 3.744 P1 #1 C1 #3 25 1 0 1.886 1.810 0.076 1.055 2.980 P1 #1 C5 #7 25 1 0 1.808 1.810 -0.002 0.001 2.980 P1 #1 P1A #20 25 25 0 2.267 2.253 0.014 0.021 1.514 C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.222 4.258 C1 #3 C3 #5 1 1 0 1.548 1.508 0.040 0.445 4.258 C1 #3 C4 #6 1 1 0 1.539 1.508 0.031 0.275 4.258 C2 #4 H1 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H2 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #4 H3 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #5 H4 #11 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H5 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H6 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #6 H7 #14 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #6 H8 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766 C4 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 H10 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H11 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766 C5 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 P1A #20 S1A #21 25 72 0 1.965 1.950 0.015 0.056 3.744 P1A #20 C1A #22 25 1 0 1.886 1.810 0.076 1.056 2.980 P1A #20 C5A #23 25 1 0 1.808 1.810 -0.002 0.001 2.980 C1A #22 C2A #24 1 1 0 1.536 1.508 0.028 0.222 4.258 C1A #22 C3A #25 1 1 0 1.548 1.508 0.040 0.445 4.258 C1A #22 C4A #26 1 1 0 1.539 1.508 0.031 0.275 4.258 C5A #23 H10A #27 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5A #23 H11A #28 1 5 0 1.091 1.093 -0.002 0.002 4.766 C5A #23 H12A #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C2A #24 H1A #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C2A #24 H2A #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2A #24 H3A #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C3A #25 H4A #33 1 5 0 1.096 1.093 0.003 0.004 4.766 C3A #25 H5A #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #25 H6A #35 1 5 0 1.094 1.093 0.001 0.001 4.766 C4A #26 H7A #36 1 5 0 1.097 1.093 0.004 0.004 4.766 C4A #26 H8A #37 1 5 0 1.088 1.093 -0.005 0.007 4.766 C4A #26 H9A #38 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1740 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 C1 72 25 1 0 112.980 111.306 1.674 0.059 0.976 S1 P1 #1 C5 72 25 1 0 112.022 111.306 0.716 0.011 0.976 S1 P1 #1 P1A 72 25 25 0 111.632 106.612 5.020 0.474 0.890 C1 P1 #1 C5 1 25 1 0 102.316 99.158 3.158 0.229 1.072 C1 P1 #1 P1A 1 25 25 0 111.486 100.707 10.779 2.007 0.852 C5 P1 #1 P1A 1 25 25 0 105.825 100.707 5.118 0.472 0.852 P1 C1 #3 C2 25 1 1 0 110.607 112.356 -1.749 0.054 0.803 P1 C1 #3 C3 25 1 1 0 110.208 112.356 -2.148 0.082 0.803 P1 C1 #3 C4 25 1 1 0 113.467 112.356 1.111 0.022 0.803 C2 C1 #3 C3 1 1 1 0 107.775 109.608 -1.833 0.063 0.851 C2 C1 #3 C4 1 1 1 0 108.131 109.608 -1.477 0.041 0.851 C3 C1 #3 C4 1 1 1 0 106.412 109.608 -3.196 0.195 0.851 C1 C2 #4 H1 1 1 5 0 111.341 110.549 0.792 0.009 0.636 C1 C2 #4 H2 1 1 5 0 110.777 110.549 0.228 0.001 0.636 C1 C2 #4 H3 1 1 5 0 111.489 110.549 0.940 0.012 0.636 H1 C2 #4 H2 5 1 5 0 108.177 108.836 -0.659 0.005 0.516 H1 C2 #4 H3 5 1 5 0 107.919 108.836 -0.917 0.010 0.516 H2 C2 #4 H3 5 1 5 0 106.957 108.836 -1.879 0.040 0.516 C1 C3 #5 H4 1 1 5 0 111.402 110.549 0.853 0.010 0.636 C1 C3 #5 H5 1 1 5 0 111.134 110.549 0.585 0.005 0.636 C1 C3 #5 H6 1 1 5 0 111.624 110.549 1.075 0.016 0.636 H4 C3 #5 H5 5 1 5 0 107.777 108.836 -1.059 0.013 0.516 H4 C3 #5 H6 5 1 5 0 106.947 108.836 -1.889 0.041 0.516 H5 C3 #5 H6 5 1 5 0 107.747 108.836 -1.089 0.014 0.516 C1 C4 #6 H7 1 1 5 0 111.114 110.549 0.565 0.004 0.636 C1 C4 #6 H8 1 1 5 0 112.013 110.549 1.464 0.030 0.636 C1 C4 #6 H9 1 1 5 0 111.686 110.549 1.137 0.018 0.636 H7 C4 #6 H8 5 1 5 0 106.968 108.836 -1.868 0.040 0.516 H7 C4 #6 H9 5 1 5 0 107.051 108.836 -1.785 0.037 0.516 H8 C4 #6 H9 5 1 5 0 107.743 108.836 -1.093 0.014 0.516 P1 C5 #7 H10 25 1 5 0 110.915 109.486 1.429 0.022 0.487 P1 C5 #7 H11 25 1 5 0 111.593 109.486 2.107 0.047 0.487 P1 C5 #7 H12 25 1 5 0 110.702 109.486 1.216 0.016 0.487 H10 C5 #7 H11 5 1 5 0 107.906 108.836 -0.930 0.010 0.516 H10 C5 #7 H12 5 1 5 0 108.473 108.836 -0.363 0.001 0.516 H11 C5 #7 H12 5 1 5 0 107.101 108.836 -1.735 0.034 0.516 P1 P1A #20 S1A 25 25 72 0 111.632 106.612 5.020 0.474 0.890 P1 P1A #20 C1A 25 25 1 0 111.486 100.707 10.779 2.007 0.852 P1 P1A #20 C5A 25 25 1 0 105.825 100.707 5.118 0.472 0.852 S1A P1A #20 C1A 72 25 1 0 112.980 111.306 1.674 0.059 0.976 S1A P1A #20 C5A 72 25 1 0 112.023 111.306 0.717 0.011 0.976 C1A P1A #20 C5A 1 25 1 0 102.315 99.158 3.157 0.229 1.072 P1A C1A #22 C2A 25 1 1 0 110.607 112.356 -1.749 0.055 0.803 P1A C1A #22 C3A 25 1 1 0 110.207 112.356 -2.149 0.083 0.803 P1A C1A #22 C4A 25 1 1 0 113.468 112.356 1.112 0.022 0.803 C2A C1A #22 C3A 1 1 1 0 107.775 109.608 -1.833 0.063 0.851 C2A C1A #22 C4A 1 1 1 0 108.132 109.608 -1.476 0.041 0.851 C3A C1A #22 C4A 1 1 1 0 106.413 109.608 -3.195 0.195 0.851 P1A C5A #23 H10A 25 1 5 0 110.915 109.486 1.429 0.022 0.487 P1A C5A #23 H11A 25 1 5 0 111.593 109.486 2.107 0.047 0.487 P1A C5A #23 H12A 25 1 5 0 110.701 109.486 1.215 0.016 0.487 H10A C5A #23 H11A 5 1 5 0 107.907 108.836 -0.929 0.010 0.516 H10A C5A #23 H12A 5 1 5 0 108.474 108.836 -0.362 0.001 0.516 H11A C5A #23 H12A 5 1 5 0 107.100 108.836 -1.736 0.034 0.516 C1A C2A #24 H1A 1 1 5 0 111.341 110.549 0.792 0.009 0.636 C1A C2A #24 H2A 1 1 5 0 110.778 110.549 0.229 0.001 0.636 C1A C2A #24 H3A 1 1 5 0 111.488 110.549 0.939 0.012 0.636 H1A C2A #24 H2A 5 1 5 0 108.176 108.836 -0.660 0.005 0.516 H1A C2A #24 H3A 5 1 5 0 107.920 108.836 -0.916 0.010 0.516 H2A C2A #24 H3A 5 1 5 0 106.957 108.836 -1.879 0.040 0.516 C1A C3A #25 H4A 1 1 5 0 111.402 110.549 0.853 0.010 0.636 C1A C3A #25 H5A 1 1 5 0 111.134 110.549 0.585 0.005 0.636 C1A C3A #25 H6A 1 1 5 0 111.624 110.549 1.075 0.016 0.636 H4A C3A #25 H5A 5 1 5 0 107.777 108.836 -1.059 0.013 0.516 H4A C3A #25 H6A 5 1 5 0 106.946 108.836 -1.890 0.041 0.516 H5A C3A #25 H6A 5 1 5 0 107.746 108.836 -1.090 0.014 0.516 C1A C4A #26 H7A 1 1 5 0 111.113 110.549 0.564 0.004 0.636 C1A C4A #26 H8A 1 1 5 0 112.013 110.549 1.464 0.030 0.636 C1A C4A #26 H9A 1 1 5 0 111.682 110.549 1.133 0.018 0.636 H7A C4A #26 H8A 5 1 5 0 106.969 108.836 -1.867 0.040 0.516 H7A C4A #26 H9A 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 H8A C4A #26 H9A 5 1 5 0 107.745 108.836 -1.091 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 8.3124 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 C1 72 25 1 0 112.980 1.674 0.015 0.015 0.250 C1 P1 #1 S1 1 25 72 0 112.980 1.674 0.076 0.079 0.250 S1 P1 #1 C5 72 25 1 0 112.022 0.716 0.015 0.007 0.250 C5 P1 #1 S1 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250 S1 P1 #1 P1A 72 25 25 0 111.632 5.020 0.015 0.046 0.250 P1A P1 #1 S1 25 25 72 0 111.632 5.020 0.014 0.044 0.250 C1 P1 #1 C5 1 25 1 0 102.316 3.158 0.076 0.180 0.300 C5 P1 #1 C1 1 25 1 0 102.316 3.158 -0.002 -0.004 0.300 C1 P1 #1 P1A 1 25 25 0 111.486 10.779 0.076 0.511 0.250 P1A P1 #1 C1 25 25 1 0 111.486 10.779 0.014 0.095 0.250 C5 P1 #1 P1A 1 25 25 0 105.825 5.118 -0.002 -0.006 0.250 P1A P1 #1 C5 25 25 1 0 105.825 5.118 0.014 0.045 0.250 P1 C1 #3 C2 25 1 1 0 110.607 -1.749 0.076 -0.166 0.500 C2 C1 #3 P1 1 1 25 0 110.607 -1.749 0.028 -0.036 0.300 P1 C1 #3 C3 25 1 1 0 110.208 -2.148 0.076 -0.204 0.500 C3 C1 #3 P1 1 1 25 0 110.208 -2.148 0.040 -0.064 0.300 P1 C1 #3 C4 25 1 1 0 113.467 1.111 0.076 0.105 0.500 C4 C1 #3 P1 1 1 25 0 113.467 1.111 0.031 0.026 0.300 C2 C1 #3 C3 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206 C3 C1 #3 C2 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206 C2 C1 #3 C4 1 1 1 0 108.131 -1.477 0.028 -0.021 0.206 C4 C1 #3 C2 1 1 1 0 108.131 -1.477 0.031 -0.024 0.206 C3 C1 #3 C4 1 1 1 0 106.412 -3.196 0.040 -0.066 0.206 C4 C1 #3 C3 1 1 1 0 106.412 -3.196 0.031 -0.051 0.206 C1 C2 #4 H1 1 1 5 0 111.341 0.792 0.028 0.012 0.227 H1 C2 #4 C1 5 1 1 0 111.341 0.792 0.001 0.000 0.070 C1 C2 #4 H2 1 1 5 0 110.777 0.228 0.028 0.004 0.227 H2 C2 #4 C1 5 1 1 0 110.777 0.228 -0.001 0.000 0.070 C1 C2 #4 H3 1 1 5 0 111.489 0.940 0.028 0.015 0.227 H3 C2 #4 C1 5 1 1 0 111.489 0.940 0.003 0.001 0.070 H1 C2 #4 H2 5 1 5 0 108.177 -0.659 0.001 0.000 0.115 H2 C2 #4 H1 5 1 5 0 108.177 -0.659 -0.001 0.000 0.115 H1 C2 #4 H3 5 1 5 0 107.919 -0.917 0.001 0.000 0.115 H3 C2 #4 H1 5 1 5 0 107.919 -0.917 0.003 -0.001 0.115 H2 C2 #4 H3 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115 H3 C2 #4 H2 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115 C1 C3 #5 H4 1 1 5 0 111.402 0.853 0.040 0.019 0.227 H4 C3 #5 C1 5 1 1 0 111.402 0.853 0.003 0.000 0.070 C1 C3 #5 H5 1 1 5 0 111.134 0.585 0.040 0.013 0.227 H5 C3 #5 C1 5 1 1 0 111.134 0.585 0.001 0.000 0.070 C1 C3 #5 H6 1 1 5 0 111.624 1.075 0.040 0.024 0.227 H6 C3 #5 C1 5 1 1 0 111.624 1.075 0.001 0.000 0.070 H4 C3 #5 H5 5 1 5 0 107.777 -1.059 0.003 -0.001 0.115 H5 C3 #5 H4 5 1 5 0 107.777 -1.059 0.001 0.000 0.115 H4 C3 #5 H6 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115 H6 C3 #5 H4 5 1 5 0 106.947 -1.889 0.001 -0.001 0.115 H5 C3 #5 H6 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 H6 C3 #5 H5 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 C1 C4 #6 H7 1 1 5 0 111.114 0.565 0.031 0.010 0.227 H7 C4 #6 C1 5 1 1 0 111.114 0.565 0.004 0.000 0.070 C1 C4 #6 H8 1 1 5 0 112.013 1.464 0.031 0.026 0.227 H8 C4 #6 C1 5 1 1 0 112.013 1.464 -0.005 -0.001 0.070 C1 C4 #6 H9 1 1 5 0 111.686 1.137 0.031 0.020 0.227 H9 C4 #6 C1 5 1 1 0 111.686 1.137 0.001 0.000 0.070 H7 C4 #6 H8 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115 H8 C4 #6 H7 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115 H7 C4 #6 H9 5 1 5 0 107.051 -1.785 0.004 -0.002 0.115 H9 C4 #6 H7 5 1 5 0 107.051 -1.785 0.001 -0.001 0.115 H8 C4 #6 H9 5 1 5 0 107.743 -1.093 -0.005 0.001 0.115 H9 C4 #6 H8 5 1 5 0 107.743 -1.093 0.001 0.000 0.115 P1 C5 #7 H10 25 1 5 0 110.915 1.429 -0.002 -0.002 0.350 H10 C5 #7 P1 5 1 25 0 110.915 1.429 -0.001 0.000 0.050 P1 C5 #7 H11 25 1 5 0 111.593 2.107 -0.002 -0.003 0.350 H11 C5 #7 P1 5 1 25 0 111.593 2.107 -0.002 -0.001 0.050 P1 C5 #7 H12 25 1 5 0 110.702 1.216 -0.002 -0.002 0.350 H12 C5 #7 P1 5 1 25 0 110.702 1.216 0.001 0.000 0.050 H10 C5 #7 H11 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115 H11 C5 #7 H10 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115 H10 C5 #7 H12 5 1 5 0 108.473 -0.363 -0.001 0.000 0.115 H12 C5 #7 H10 5 1 5 0 108.473 -0.363 0.001 0.000 0.115 H11 C5 #7 H12 5 1 5 0 107.101 -1.735 -0.002 0.001 0.115 H12 C5 #7 H11 5 1 5 0 107.101 -1.735 0.001 0.000 0.115 P1 P1A #20 S1A 25 25 72 0 111.632 5.020 0.014 0.044 0.250 S1A P1A #20 P1 72 25 25 0 111.632 5.020 0.015 0.046 0.250 P1 P1A #20 C1A 25 25 1 0 111.486 10.779 0.014 0.095 0.250 C1A P1A #20 P1 1 25 25 0 111.486 10.779 0.076 0.511 0.250 P1 P1A #20 C5A 25 25 1 0 105.825 5.118 0.014 0.045 0.250 C5A P1A #20 P1 1 25 25 0 105.825 5.118 -0.002 -0.006 0.250 S1A P1A #20 C1A 72 25 1 0 112.980 1.674 0.015 0.015 0.250 C1A P1A #20 S1A 1 25 72 0 112.980 1.674 0.076 0.079 0.250 S1A P1A #20 C5A 72 25 1 0 112.023 0.717 0.015 0.007 0.250 C5A P1A #20 S1A 1 25 72 0 112.023 0.717 -0.002 -0.001 0.250 C1A P1A #20 C5A 1 25 1 0 102.315 3.157 0.076 0.180 0.300 C5A P1A #20 C1A 1 25 1 0 102.315 3.157 -0.002 -0.004 0.300 P1A C1A #22 C2A 25 1 1 0 110.607 -1.749 0.076 -0.166 0.500 C2A C1A #22 P1A 1 1 25 0 110.607 -1.749 0.028 -0.036 0.300 P1A C1A #22 C3A 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500 C3A C1A #22 P1A 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300 P1A C1A #22 C4A 25 1 1 0 113.468 1.112 0.076 0.105 0.500 C4A C1A #22 P1A 1 1 25 0 113.468 1.112 0.031 0.026 0.300 C2A C1A #22 C3A 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206 C3A C1A #22 C2A 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206 C2A C1A #22 C4A 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206 C4A C1A #22 C2A 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206 C3A C1A #22 C4A 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206 C4A C1A #22 C3A 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206 P1A C5A #23 H10A 25 1 5 0 110.915 1.429 -0.002 -0.002 0.350 H10A C5A #23 P1A 5 1 25 0 110.915 1.429 -0.001 0.000 0.050 P1A C5A #23 H11A 25 1 5 0 111.593 2.107 -0.002 -0.003 0.350 H11A C5A #23 P1A 5 1 25 0 111.593 2.107 -0.002 -0.001 0.050 P1A C5A #23 H12A 25 1 5 0 110.701 1.215 -0.002 -0.002 0.350 H12A C5A #23 P1A 5 1 25 0 110.701 1.215 0.001 0.000 0.050 H10A C5A #23 H11A 5 1 5 0 107.907 -0.929 -0.001 0.000 0.115 H11A C5A #23 H10A 5 1 5 0 107.907 -0.929 -0.002 0.001 0.115 H10A C5A #23 H12A 5 1 5 0 108.474 -0.362 -0.001 0.000 0.115 H12A C5A #23 H10A 5 1 5 0 108.474 -0.362 0.001 0.000 0.115 H11A C5A #23 H12A 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115 H12A C5A #23 H11A 5 1 5 0 107.100 -1.736 0.001 0.000 0.115 C1A C2A #24 H1A 1 1 5 0 111.341 0.792 0.028 0.013 0.227 H1A C2A #24 C1A 5 1 1 0 111.341 0.792 0.001 0.000 0.070 C1A C2A #24 H2A 1 1 5 0 110.778 0.229 0.028 0.004 0.227 H2A C2A #24 C1A 5 1 1 0 110.778 0.229 -0.001 0.000 0.070 C1A C2A #24 H3A 1 1 5 0 111.488 0.939 0.028 0.015 0.227 H3A C2A #24 C1A 5 1 1 0 111.488 0.939 0.003 0.001 0.070 H1A C2A #24 H2A 5 1 5 0 108.176 -0.660 0.001 0.000 0.115 H2A C2A #24 H1A 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115 H1A C2A #24 H3A 5 1 5 0 107.920 -0.916 0.001 0.000 0.115 H3A C2A #24 H1A 5 1 5 0 107.920 -0.916 0.003 -0.001 0.115 H2A C2A #24 H3A 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115 H3A C2A #24 H2A 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115 C1A C3A #25 H4A 1 1 5 0 111.402 0.853 0.040 0.019 0.227 H4A C3A #25 C1A 5 1 1 0 111.402 0.853 0.003 0.000 0.070 C1A C3A #25 H5A 1 1 5 0 111.134 0.585 0.040 0.013 0.227 H5A C3A #25 C1A 5 1 1 0 111.134 0.585 0.001 0.000 0.070 C1A C3A #25 H6A 1 1 5 0 111.624 1.075 0.040 0.024 0.227 H6A C3A #25 C1A 5 1 1 0 111.624 1.075 0.001 0.000 0.070 H4A C3A #25 H5A 5 1 5 0 107.777 -1.059 0.003 -0.001 0.115 H5A C3A #25 H4A 5 1 5 0 107.777 -1.059 0.001 0.000 0.115 H4A C3A #25 H6A 5 1 5 0 106.946 -1.890 0.003 -0.002 0.115 H6A C3A #25 H4A 5 1 5 0 106.946 -1.890 0.001 -0.001 0.115 H5A C3A #25 H6A 5 1 5 0 107.746 -1.090 0.001 0.000 0.115 H6A C3A #25 H5A 5 1 5 0 107.746 -1.090 0.001 0.000 0.115 C1A C4A #26 H7A 1 1 5 0 111.113 0.564 0.031 0.010 0.227 H7A C4A #26 C1A 5 1 1 0 111.113 0.564 0.004 0.000 0.070 C1A C4A #26 H8A 1 1 5 0 112.013 1.464 0.031 0.026 0.227 H8A C4A #26 C1A 5 1 1 0 112.013 1.464 -0.005 -0.001 0.070 C1A C4A #26 H9A 1 1 5 0 111.682 1.133 0.031 0.020 0.227 H9A C4A #26 C1A 5 1 1 0 111.682 1.133 0.001 0.000 0.070 H7A C4A #26 H8A 5 1 5 0 106.969 -1.867 0.004 -0.002 0.115 H8A C4A #26 H7A 5 1 5 0 106.969 -1.867 -0.005 0.002 0.115 H7A C4A #26 H9A 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115 H9A C4A #26 H7A 5 1 5 0 107.054 -1.782 0.001 0.000 0.115 H8A C4A #26 H9A 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115 H9A C4A #26 H8A 5 1 5 0 107.745 -1.091 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1549 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 C2 #4 H1 25 1 1 5 0 48.848 0.024 0.000 0.000 0.295 P1 C1 #3 C2 #4 H2 25 1 1 5 0 -71.581 0.026 0.000 0.000 0.295 P1 C1 #3 C2 #4 H3 25 1 1 5 0 169.433 0.022 0.000 0.000 0.295 P1 C1 #3 C3 #5 H4 25 1 1 5 0 174.954 0.005 0.000 0.000 0.295 P1 C1 #3 C3 #5 H5 25 1 1 5 0 54.751 0.006 0.000 0.000 0.295 P1 C1 #3 C3 #5 H6 25 1 1 5 0 -65.564 0.006 0.000 0.000 0.295 P1 C1 #3 C4 #6 H7 25 1 1 5 0 178.779 0.000 0.000 0.000 0.295 P1 C1 #3 C4 #6 H8 25 1 1 5 0 59.204 0.000 0.000 0.000 0.295 P1 C1 #3 C4 #6 H9 25 1 1 5 0 -61.761 0.001 0.000 0.000 0.295 P1 P1A #20 C1A #22 C2A 25 25 1 1 0 -49.420 0.022 0.000 0.000 0.300 P1 P1A #20 C1A #22 C3A 25 25 1 1 0 -168.494 0.026 0.000 0.000 0.300 P1 P1A #20 C1A #22 C4A 25 25 1 1 0 72.295 0.030 0.000 0.000 0.300 P1 P1A #20 C5A #23 H10A 25 25 1 5 0 -47.040 0.033 0.000 0.000 0.300 P1 P1A #20 C5A #23 H11A 25 25 1 5 0 73.308 0.035 0.000 0.000 0.300 P1 P1A #20 C5A #23 H12A 25 25 1 5 0 -167.507 0.031 0.000 0.000 0.300 S1 P1 #1 C1 #3 C2 72 25 1 1 0 -77.253 0.057 0.000 0.000 0.300 S1 P1 #1 C1 #3 C3 72 25 1 1 0 41.822 0.063 0.000 0.000 0.300 S1 P1 #1 C1 #3 C4 72 25 1 1 0 161.032 0.068 0.000 0.000 0.300 S1 P1 #1 C5 #7 H10 72 25 1 5 0 168.907 0.020 0.000 0.000 0.243 S1 P1 #1 C5 #7 H11 72 25 1 5 0 48.560 0.021 0.000 0.000 0.243 S1 P1 #1 C5 #7 H12 72 25 1 5 0 -70.626 0.018 0.000 0.000 0.243 S1 P1 #1 P1A #20 S1A 72 25 25 72 0 180.000 0.000 0.000 0.000 0.267 S1 P1 #1 P1A #20 C1A 72 25 25 1 0 -52.595 0.010 0.000 0.000 0.267 S1 P1 #1 P1A #20 C5A 72 25 25 1 0 57.882 0.001 0.000 0.000 0.267 C1 P1 #1 C5 #7 H10 1 25 1 5 0 -69.803 0.149 0.000 0.152 0.235 C1 P1 #1 C5 #7 H11 1 25 1 5 0 169.849 0.021 0.000 0.152 0.235 C1 P1 #1 C5 #7 H12 1 25 1 5 0 50.663 0.105 0.000 0.152 0.235 C1 P1 #1 P1A #20 S1A 1 25 25 72 0 52.595 0.010 0.000 0.000 0.267 C1 P1 #1 P1A #20 C1A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267 C1 P1 #1 P1A #20 C5A 1 25 25 1 0 -69.524 0.016 0.000 0.000 0.267 C2 C1 #3 P1 #1 C5 1 1 25 1 0 162.119 0.028 0.000 -0.207 0.232 C2 C1 #3 P1 #1 P1A 1 1 25 25 0 49.419 0.022 0.000 0.000 0.300 C2 C1 #3 C3 #5 H4 1 1 1 5 0 -64.259 -0.050 0.639 -0.630 0.264 C2 C1 #3 C3 #5 H5 1 1 1 5 0 175.538 0.001 0.639 -0.630 0.264 C2 C1 #3 C3 #5 H6 1 1 1 5 0 55.223 0.081 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H7 1 1 1 5 0 55.693 0.073 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H8 1 1 1 5 0 -63.882 -0.045 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H9 1 1 1 5 0 175.153 0.001 0.639 -0.630 0.264 C3 C1 #3 P1 #1 C5 1 1 25 1 0 -78.806 -0.147 0.000 -0.207 0.232 C3 C1 #3 P1 #1 P1A 1 1 25 25 0 168.494 0.026 0.000 0.000 0.300 C3 C1 #3 C2 #4 H1 1 1 1 5 0 -71.688 -0.124 0.639 -0.630 0.264 C3 C1 #3 C2 #4 H2 1 1 1 5 0 167.883 0.005 0.639 -0.630 0.264 C3 C1 #3 C2 #4 H3 1 1 1 5 0 48.897 0.194 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H7 1 1 1 5 0 -59.859 0.009 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H8 1 1 1 5 0 -179.434 0.000 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H9 1 1 1 5 0 59.601 0.013 0.639 -0.630 0.264 C4 C1 #3 P1 #1 C5 1 1 25 1 0 40.404 -0.031 0.000 -0.207 0.232 C4 C1 #3 P1 #1 P1A 1 1 25 25 0 -72.295 0.030 0.000 0.000 0.300 C4 C1 #3 C2 #4 H1 1 1 1 5 0 173.654 0.001 0.639 -0.630 0.264 C4 C1 #3 C2 #4 H2 1 1 1 5 0 53.226 0.115 0.639 -0.630 0.264 C4 C1 #3 C2 #4 H3 1 1 1 5 0 -65.761 -0.067 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H4 1 1 1 5 0 51.533 0.145 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H5 1 1 1 5 0 -68.670 -0.098 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H6 1 1 1 5 0 171.015 0.003 0.639 -0.630 0.264 C5 P1 #1 P1A #20 S1A 1 25 25 72 0 -57.882 0.001 0.000 0.000 0.267 C5 P1 #1 P1A #20 C1A 1 25 25 1 0 69.524 0.016 0.000 0.000 0.267 C5 P1 #1 P1A #20 C5A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267 H10 C5 #7 P1 #1 P1A 5 1 25 25 0 47.039 0.033 0.000 0.000 0.300 H11 C5 #7 P1 #1 P1A 5 1 25 25 0 -73.308 0.035 0.000 0.000 0.300 H12 C5 #7 P1 #1 P1A 5 1 25 25 0 167.506 0.031 0.000 0.000 0.300 P1A C1A #22 C2A #24 H1A 25 1 1 5 0 -48.847 0.024 0.000 0.000 0.295 P1A C1A #22 C2A #24 H2A 25 1 1 5 0 71.579 0.026 0.000 0.000 0.295 P1A C1A #22 C2A #24 H3A 25 1 1 5 0 -169.434 0.022 0.000 0.000 0.295 P1A C1A #22 C3A #25 H4A 25 1 1 5 0 -174.955 0.005 0.000 0.000 0.295 P1A C1A #22 C3A #25 H5A 25 1 1 5 0 -54.751 0.006 0.000 0.000 0.295 P1A C1A #22 C3A #25 H6A 25 1 1 5 0 65.564 0.006 0.000 0.000 0.295 P1A C1A #22 C4A #26 H7A 25 1 1 5 0 -178.779 0.000 0.000 0.000 0.295 P1A C1A #22 C4A #26 H8A 25 1 1 5 0 -59.204 0.000 0.000 0.000 0.295 P1A C1A #22 C4A #26 H9A 25 1 1 5 0 61.760 0.001 0.000 0.000 0.295 S1A P1A #20 C1A #22 C2A 72 25 1 1 0 77.253 0.057 0.000 0.000 0.300 S1A P1A #20 C1A #22 C3A 72 25 1 1 0 -41.821 0.063 0.000 0.000 0.300 S1A P1A #20 C1A #22 C4A 72 25 1 1 0 -161.033 0.068 0.000 0.000 0.300 S1A P1A #20 C5A #23 H10A 72 25 1 5 0 -168.907 0.020 0.000 0.000 0.243 S1A P1A #20 C5A #23 H11A 72 25 1 5 0 -48.560 0.021 0.000 0.000 0.243 S1A P1A #20 C5A #23 H12A 72 25 1 5 0 70.625 0.018 0.000 0.000 0.243 C1A P1A #20 C5A #23 H10A 1 25 1 5 0 69.803 0.149 0.000 0.152 0.235 C1A P1A #20 C5A #23 H11A 1 25 1 5 0 -169.849 0.021 0.000 0.152 0.235 C1A P1A #20 C5A #23 H12A 1 25 1 5 0 -50.664 0.105 0.000 0.152 0.235 C5A P1A #20 C1A #22 C2A 1 25 1 1 0 -162.119 0.028 0.000 -0.207 0.232 C5A P1A #20 C1A #22 C3A 1 25 1 1 0 78.807 -0.147 0.000 -0.207 0.232 C5A P1A #20 C1A #22 C4A 1 25 1 1 0 -40.404 -0.031 0.000 -0.207 0.232 C2A C1A #22 C3A #25 H4A 1 1 1 5 0 64.259 -0.050 0.639 -0.630 0.264 C2A C1A #22 C3A #25 H5A 1 1 1 5 0 -175.537 0.001 0.639 -0.630 0.264 C2A C1A #22 C3A #25 H6A 1 1 1 5 0 -55.222 0.081 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H7A 1 1 1 5 0 -55.692 0.073 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H8A 1 1 1 5 0 63.882 -0.045 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H9A 1 1 1 5 0 -175.154 0.001 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H1A 1 1 1 5 0 71.688 -0.124 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H2A 1 1 1 5 0 -167.886 0.005 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H3A 1 1 1 5 0 -48.899 0.193 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H7A 1 1 1 5 0 59.860 0.009 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H8A 1 1 1 5 0 179.434 0.000 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H9A 1 1 1 5 0 -59.601 0.013 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H1A 1 1 1 5 0 -173.654 0.001 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H2A 1 1 1 5 0 -53.228 0.115 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H3A 1 1 1 5 0 65.759 -0.067 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H4A 1 1 1 5 0 -51.534 0.145 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H5A 1 1 1 5 0 68.670 -0.098 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H6A 1 1 1 5 0 -171.015 0.003 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 1.8462 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.289 19.723 64.253 -44.530 21.720 1.846 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S1 #2 3.793 0.105 0.712 -0.608 0.000 4.393 0.117 C3 #5 S1 #2 3.409 1.128 2.337 -1.209 0.000 4.393 0.117 C4 #6 S1 #2 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117 C5 #7 C2 #4 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068 C5 #7 C3 #5 3.479 0.011 0.314 -0.304 0.000 3.938 0.068 C5 #7 C4 #6 3.104 0.516 1.151 -0.635 0.000 3.938 0.068 H1 #8 P1 #1 2.921 0.105 0.462 -0.357 0.000 3.449 0.061 H1 #8 S1 #2 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H1 #8 C3 #5 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H1 #8 C4 #6 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028 H2 #9 P1 #1 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061 H2 #9 S1 #2 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037 H2 #9 C3 #5 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H2 #9 C4 #6 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H3 #10 P1 #1 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061 H3 #10 C3 #5 2.654 0.543 0.946 -0.403 0.000 3.599 0.028 H3 #10 C4 #6 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H4 #11 P1 #1 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061 H4 #11 S1 #2 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037 H4 #11 C2 #4 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H4 #11 C4 #6 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4 #11 H3 #10 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5 #12 P1 #1 2.969 0.061 0.383 -0.321 0.000 3.449 0.061 H5 #12 S1 #2 3.507 0.085 0.320 -0.235 0.000 4.182 0.037 H5 #12 C2 #4 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5 #12 C4 #6 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H5 #12 C5 #7 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H6 #13 P1 #1 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061 H6 #13 S1 #2 3.011 0.964 1.590 -0.626 0.000 4.182 0.037 H6 #13 C2 #4 2.708 0.420 0.774 -0.354 0.000 3.599 0.028 H6 #13 C4 #6 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H6 #13 H1 #8 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H6 #13 H3 #10 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #14 P1 #1 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061 H7 #14 C2 #4 2.704 0.428 0.785 -0.358 0.000 3.599 0.028 H7 #14 C3 #5 2.711 0.413 0.765 -0.352 0.000 3.599 0.028 H7 #14 H2 #9 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H7 #14 H3 #10 2.555 0.022 0.137 -0.115 0.000 2.970 0.022 H7 #14 H4 #11 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H8 #15 P1 #1 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061 H8 #15 C2 #4 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H8 #15 C3 #5 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H8 #15 C5 #7 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H8 #15 H2 #9 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H9 #16 P1 #1 3.101 -0.015 0.228 -0.242 0.000 3.449 0.061 H9 #16 C2 #4 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H9 #16 C3 #5 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H9 #16 C5 #7 2.690 0.457 0.826 -0.369 0.000 3.599 0.028 H9 #16 H4 #11 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022 H9 #16 H5 #12 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H10 #17 S1 #2 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037 H10 #17 C1 #3 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H10 #17 C4 #6 2.864 0.183 0.431 -0.247 0.000 3.599 0.028 H10 #17 H8 #15 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H10 #17 H9 #16 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H11 #18 S1 #2 3.253 0.349 0.731 -0.382 0.000 4.182 0.037 H11 #18 C1 #3 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H12 #19 S1 #2 3.424 0.145 0.419 -0.275 0.000 4.182 0.037 H12 #19 C1 #3 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H12 #19 C3 #5 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H12 #19 C4 #6 3.132 0.017 0.156 -0.139 0.000 3.599 0.028 H12 #19 H5 #12 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H12 #19 H9 #16 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 P1A #20 C2 #4 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131 P1A #20 C4 #6 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131 P1A #20 H1 #8 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061 P1A #20 H2 #9 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061 P1A #20 H8 #15 3.497 -0.060 0.051 -0.111 0.000 3.449 0.061 P1A #20 H10 #17 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061 P1A #20 H11 #18 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061 S1A #21 S1 #2 5.210 -0.202 0.069 -0.271 21.720 4.695 0.268 S1A #21 C1 #3 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117 S1A #21 C2 #4 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117 S1A #21 C4 #6 3.767 0.136 0.771 -0.635 0.000 4.393 0.117 S1A #21 C5 #7 3.889 0.013 0.530 -0.517 0.000 4.393 0.117 S1A #21 H2 #9 3.469 0.110 0.362 -0.252 0.000 4.182 0.037 S1A #21 H7 #14 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037 S1A #21 H8 #15 2.862 1.681 2.546 -0.865 0.000 4.182 0.037 S1A #21 H9 #16 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037 S1A #21 H10 #17 3.310 0.266 0.608 -0.341 0.000 4.182 0.037 S1A #21 H11 #18 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037 C1A #22 S1 #2 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117 C1A #22 C5 #7 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068 C1A #22 H11 #18 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028 C5A #23 S1 #2 3.889 0.013 0.530 -0.517 0.000 4.393 0.117 C5A #23 C1 #3 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068 C5A #23 C2 #4 3.461 0.021 0.336 -0.315 0.000 3.938 0.068 C5A #23 H1 #8 3.167 0.008 0.137 -0.129 0.000 3.599 0.028 C5A #23 H2 #9 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 C2A #24 P1 #1 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131 C2A #24 S1 #2 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117 C2A #24 C5 #7 3.461 0.021 0.336 -0.315 0.000 3.938 0.068 C2A #24 H10 #17 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028 C2A #24 H11 #18 2.837 0.214 0.477 -0.263 0.000 3.599 0.028 C2A #24 S1A #21 3.793 0.104 0.712 -0.608 0.000 4.393 0.117 C2A #24 C5A #23 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068 C3A #25 S1A #21 3.409 1.128 2.337 -1.209 0.000 4.393 0.117 C3A #25 C5A #23 3.479 0.011 0.314 -0.304 0.000 3.938 0.068 C4A #26 P1 #1 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131 C4A #26 S1 #2 3.767 0.136 0.771 -0.635 0.000 4.393 0.117 C4A #26 S1A #21 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117 C4A #26 C5A #23 3.104 0.516 1.151 -0.635 0.000 3.938 0.068 H10A #27 P1 #1 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061 H10A #27 S1 #2 3.310 0.266 0.608 -0.341 0.000 4.182 0.037 H10A #27 C2 #4 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028 H10A #27 H1 #8 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H10A #27 S1A #21 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037 H10A #27 C1A #22 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H10A #27 C4A #26 2.864 0.183 0.431 -0.247 0.000 3.599 0.028 H11A #28 P1 #1 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061 H11A #28 S1 #2 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037 H11A #28 C1 #3 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028 H11A #28 C2 #4 2.837 0.214 0.477 -0.263 0.000 3.599 0.028 H11A #28 H1 #8 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H11A #28 H2 #9 2.147 0.531 0.883 -0.352 0.000 2.970 0.022 H11A #28 S1A #21 3.253 0.349 0.731 -0.382 0.000 4.182 0.037 H11A #28 C1A #22 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H12A #29 S1A #21 3.424 0.145 0.419 -0.275 0.000 4.182 0.037 H12A #29 C1A #22 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H12A #29 C3A #25 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H12A #29 C4A #26 3.132 0.017 0.156 -0.139 0.000 3.599 0.028 H1A #30 P1 #1 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061 H1A #30 C5 #7 3.167 0.008 0.137 -0.129 0.000 3.599 0.028 H1A #30 H10 #17 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H1A #30 H11 #18 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H1A #30 P1A #20 2.921 0.105 0.462 -0.357 0.000 3.449 0.061 H1A #30 S1A #21 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H1A #30 C3A #25 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H1A #30 C4A #26 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H2A #31 P1 #1 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061 H2A #31 S1 #2 3.469 0.110 0.362 -0.252 0.000 4.182 0.037 H2A #31 C5 #7 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 H2A #31 H11 #18 2.147 0.531 0.883 -0.352 0.000 2.970 0.022 H2A #31 P1A #20 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061 H2A #31 S1A #21 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037 H2A #31 C3A #25 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H2A #31 C4A #26 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H3A #32 P1A #20 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061 H3A #32 C3A #25 2.654 0.543 0.946 -0.403 0.000 3.599 0.028 H3A #32 C4A #26 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H4A #33 P1A #20 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061 H4A #33 S1A #21 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037 H4A #33 C2A #24 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H4A #33 C4A #26 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4A #33 H3A #32 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5A #34 P1A #20 2.969 0.061 0.383 -0.321 0.000 3.449 0.061 H5A #34 S1A #21 3.507 0.085 0.320 -0.235 0.000 4.182 0.037 H5A #34 C5A #23 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H5A #34 C2A #24 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5A #34 C4A #26 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H5A #34 H12A #29 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H6A #35 P1A #20 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061 H6A #35 S1A #21 3.011 0.964 1.590 -0.626 0.000 4.182 0.037 H6A #35 C2A #24 2.708 0.420 0.774 -0.354 0.000 3.599 0.028 H6A #35 C4A #26 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H6A #35 H1A #30 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H6A #35 H3A #32 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H7A #36 S1 #2 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037 H7A #36 P1A #20 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061 H7A #36 C2A #24 2.704 0.428 0.785 -0.358 0.000 3.599 0.028 H7A #36 C3A #25 2.711 0.413 0.765 -0.352 0.000 3.599 0.028 H7A #36 H2A #31 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H7A #36 H3A #32 2.555 0.022 0.137 -0.115 0.000 2.970 0.022 H7A #36 H4A #33 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H8A #37 P1 #1 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061 H8A #37 S1 #2 2.862 1.681 2.546 -0.865 0.000 4.182 0.037 H8A #37 P1A #20 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061 H8A #37 C5A #23 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H8A #37 C2A #24 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H8A #37 C3A #25 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H8A #37 H10A #27 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H8A #37 H2A #31 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H9A #38 S1 #2 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037 H9A #38 P1A #20 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061 H9A #38 C5A #23 2.690 0.457 0.826 -0.369 0.000 3.599 0.028 H9A #38 C2A #24 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H9A #38 C3A #25 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H9A #38 H10A #27 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H9A #38 H12A #29 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H9A #38 H4A #33 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022 H9A #38 H5A #34 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BUPSLD10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 S1 #3 72 S2 #4 72 S3 #5 15 C11 #6 1 C12 #7 1 C13 #8 1 C14 #9 1 C15 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C24 #14 1 C25 #15 1 H121 #16 5 H122 #17 5 H123 #18 5 H131 #19 5 H132 #20 5 H133 #21 5 H141 #22 5 H142 #23 5 H143 #24 5 H151 #25 5 H152 #26 5 H153 #27 5 H221 #28 5 H222 #29 5 H223 #30 5 H231 #31 5 H232 #32 5 H233 #33 5 H241 #34 5 H242 #35 5 H243 #36 5 H251 #37 5 H252 #38 5 H253 #39 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PTET P2 #2 PTET S1 #3 S-P S2 #4 S-P S3 #5 S C11 #6 CR C12 #7 CR C13 #8 CR C14 #9 CR C15 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C24 #14 CR C25 #15 CR H121 #16 HC H122 #17 HC H123 #18 HC H131 #19 HC H132 #20 HC H133 #21 HC H141 #22 HC H142 #23 HC H143 #24 HC H151 #25 HC H152 #26 HC H153 #27 HC H221 #28 HC H222 #29 HC H223 #30 HC H231 #31 HC H232 #32 HC H233 #33 HC H241 #34 HC H242 #35 HC H243 #36 HC H251 #37 HC H252 #38 HC H253 #39 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.925 P2 #2 0.925 S1 #3 -0.677 S2 #4 -0.677 S3 #5 -0.496 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 S2 #4 0.000 S3 #5 0.000 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.46525 Bond Stretching 5.38634 Angle Bending 3.90436 Out-of-Plane Bending 0.00000 Stretch-Bend -0.75361 Bond Torsion Rotatable Bonds 0.75058 Ring Bonds 0.00000 Total Torsion 0.75058 Nonbonded vdW Repulsion 62.75828 vdW Attraction -43.96554 Net vdW 18.79275 Electrostatic -44.54566 RMS gradient = 1.69E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #3 25 72 0 1.964 1.950 0.014 0.050 3.744 P1 #1 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319 P1 #1 C11 #6 25 1 0 1.906 1.810 0.096 1.650 2.980 P1 #1 C15 #10 25 1 0 1.808 1.810 -0.002 0.001 2.980 P2 #2 S2 #4 25 72 0 1.964 1.950 0.014 0.050 3.744 P2 #2 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319 P2 #2 C21 #11 25 1 0 1.906 1.810 0.096 1.650 2.980 P2 #2 C25 #15 25 1 0 1.808 1.810 -0.002 0.001 2.980 C11 #6 C12 #7 1 1 0 1.543 1.508 0.035 0.352 4.258 C11 #6 C13 #8 1 1 0 1.542 1.508 0.034 0.325 4.258 C11 #6 C14 #9 1 1 0 1.541 1.508 0.033 0.304 4.258 C12 #7 H121 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #7 H122 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #7 H123 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #8 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #8 H132 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #8 H133 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #9 H141 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #9 H142 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #9 H143 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C15 #10 H151 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #10 H152 #26 1 5 0 1.092 1.093 -0.001 0.000 4.766 C15 #10 H153 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C21 #11 C22 #12 1 1 0 1.543 1.508 0.035 0.351 4.258 C21 #11 C23 #13 1 1 0 1.542 1.508 0.034 0.326 4.258 C21 #11 C24 #14 1 1 0 1.541 1.508 0.033 0.305 4.258 C22 #12 H221 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C22 #12 H222 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #12 H223 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C23 #13 H231 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C23 #13 H232 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C23 #13 H233 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C24 #14 H241 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 C24 #14 H242 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C24 #14 H243 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 C25 #15 H251 #37 1 5 0 1.093 1.093 0.000 0.000 4.766 C25 #15 H252 #38 1 5 0 1.092 1.093 -0.001 0.000 4.766 C25 #15 H253 #39 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 5.3863 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 S3 72 25 15 0 116.834 119.729 -2.895 0.175 0.933 S1 P1 #1 C11 72 25 1 0 112.280 111.306 0.974 0.020 0.976 S1 P1 #1 C15 72 25 1 0 111.752 111.306 0.446 0.004 0.976 S3 P1 #1 C11 15 25 1 0 104.924 103.431 1.493 0.052 1.074 S3 P1 #1 C15 15 25 1 0 107.633 103.431 4.202 0.404 1.074 C11 P1 #1 C15 1 25 1 0 102.194 99.158 3.036 0.212 1.072 S2 P2 #2 S3 72 25 15 0 116.838 119.729 -2.891 0.174 0.933 S2 P2 #2 C21 72 25 1 0 112.276 111.306 0.970 0.020 0.976 S2 P2 #2 C25 72 25 1 0 111.750 111.306 0.444 0.004 0.976 S3 P2 #2 C21 15 25 1 0 104.925 103.431 1.494 0.052 1.074 S3 P2 #2 C25 15 25 1 0 107.635 103.431 4.204 0.404 1.074 C21 P2 #2 C25 1 25 1 0 102.193 99.158 3.035 0.212 1.072 P1 S3 #5 P2 25 15 25 0 105.751 99.505 6.246 0.775 0.947 P1 C11 #6 C12 25 1 1 0 109.728 112.356 -2.628 0.124 0.803 P1 C11 #6 C13 25 1 1 0 111.027 112.356 -1.329 0.031 0.803 P1 C11 #6 C14 25 1 1 0 111.574 112.356 -0.782 0.011 0.803 C12 C11 #6 C13 1 1 1 0 108.118 109.608 -1.490 0.042 0.851 C12 C11 #6 C14 1 1 1 0 108.263 109.608 -1.345 0.034 0.851 C13 C11 #6 C14 1 1 1 0 108.021 109.608 -1.587 0.048 0.851 C11 C12 #7 H121 1 1 5 0 111.434 110.549 0.885 0.011 0.636 C11 C12 #7 H122 1 1 5 0 111.249 110.549 0.700 0.007 0.636 C11 C12 #7 H123 1 1 5 0 111.333 110.549 0.784 0.009 0.636 H121 C12 #7 H122 5 1 5 0 107.572 108.836 -1.264 0.018 0.516 H121 C12 #7 H123 5 1 5 0 107.420 108.836 -1.416 0.023 0.516 H122 C12 #7 H123 5 1 5 0 107.631 108.836 -1.205 0.017 0.516 C11 C13 #8 H131 1 1 5 0 111.146 110.549 0.597 0.005 0.636 C11 C13 #8 H132 1 1 5 0 111.462 110.549 0.913 0.012 0.636 C11 C13 #8 H133 1 1 5 0 111.598 110.549 1.049 0.015 0.636 H131 C13 #8 H132 5 1 5 0 107.452 108.836 -1.384 0.022 0.516 H131 C13 #8 H133 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H132 C13 #8 H133 5 1 5 0 107.563 108.836 -1.273 0.018 0.516 C11 C14 #9 H141 1 1 5 0 111.771 110.549 1.222 0.021 0.636 C11 C14 #9 H142 1 1 5 0 111.453 110.549 0.904 0.011 0.636 C11 C14 #9 H143 1 1 5 0 111.096 110.549 0.547 0.004 0.636 H141 C14 #9 H142 5 1 5 0 107.635 108.836 -1.201 0.016 0.516 H141 C14 #9 H143 5 1 5 0 107.407 108.836 -1.429 0.023 0.516 H142 C14 #9 H143 5 1 5 0 107.254 108.836 -1.582 0.029 0.516 P1 C15 #10 H151 25 1 5 0 111.062 109.486 1.576 0.026 0.487 P1 C15 #10 H152 25 1 5 0 111.535 109.486 2.049 0.044 0.487 P1 C15 #10 H153 25 1 5 0 110.392 109.486 0.906 0.009 0.487 H151 C15 #10 H152 5 1 5 0 108.312 108.836 -0.524 0.003 0.516 H151 C15 #10 H153 5 1 5 0 106.949 108.836 -1.887 0.041 0.516 H152 C15 #10 H153 5 1 5 0 108.434 108.836 -0.402 0.002 0.516 P2 C21 #11 C22 25 1 1 0 109.733 112.356 -2.623 0.123 0.803 P2 C21 #11 C23 25 1 1 0 111.029 112.356 -1.327 0.031 0.803 P2 C21 #11 C24 25 1 1 0 111.574 112.356 -0.782 0.011 0.803 C22 C21 #11 C23 1 1 1 0 108.117 109.608 -1.491 0.042 0.851 C22 C21 #11 C24 1 1 1 0 108.260 109.608 -1.348 0.034 0.851 C23 C21 #11 C24 1 1 1 0 108.017 109.608 -1.591 0.048 0.851 C21 C22 #12 H221 1 1 5 0 111.329 110.549 0.780 0.008 0.636 C21 C22 #12 H222 1 1 5 0 111.434 110.549 0.885 0.011 0.636 C21 C22 #12 H223 1 1 5 0 111.257 110.549 0.708 0.007 0.636 H221 C22 #12 H222 5 1 5 0 107.414 108.836 -1.422 0.023 0.516 H221 C22 #12 H223 5 1 5 0 107.629 108.836 -1.207 0.017 0.516 H222 C22 #12 H223 5 1 5 0 107.575 108.836 -1.261 0.018 0.516 C21 C23 #13 H231 1 1 5 0 111.146 110.549 0.597 0.005 0.636 C21 C23 #13 H232 1 1 5 0 111.593 110.549 1.044 0.015 0.636 C21 C23 #13 H233 1 1 5 0 111.462 110.549 0.913 0.012 0.636 H231 C23 #13 H232 5 1 5 0 107.405 108.836 -1.431 0.023 0.516 H231 C23 #13 H233 5 1 5 0 107.456 108.836 -1.380 0.022 0.516 H232 C23 #13 H233 5 1 5 0 107.565 108.836 -1.271 0.018 0.516 C21 C24 #14 H241 1 1 5 0 111.769 110.549 1.220 0.021 0.636 C21 C24 #14 H242 1 1 5 0 111.455 110.549 0.906 0.011 0.636 C21 C24 #14 H243 1 1 5 0 111.098 110.549 0.549 0.004 0.636 H241 C24 #14 H242 5 1 5 0 107.636 108.836 -1.200 0.016 0.516 H241 C24 #14 H243 5 1 5 0 107.406 108.836 -1.430 0.023 0.516 H242 C24 #14 H243 5 1 5 0 107.251 108.836 -1.585 0.029 0.516 P2 C25 #15 H251 25 1 5 0 111.066 109.486 1.580 0.026 0.487 P2 C25 #15 H252 25 1 5 0 111.535 109.486 2.049 0.044 0.487 P2 C25 #15 H253 25 1 5 0 110.392 109.486 0.906 0.009 0.487 H251 C25 #15 H252 5 1 5 0 108.308 108.836 -0.528 0.003 0.516 H251 C25 #15 H253 5 1 5 0 106.952 108.836 -1.884 0.041 0.516 H252 C25 #15 H253 5 1 5 0 108.431 108.836 -0.405 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9044 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 S3 72 25 15 0 116.834 -2.895 0.014 -0.025 0.250 S3 P1 #1 S1 15 25 72 0 116.834 -2.895 -0.001 0.002 0.250 S1 P1 #1 C11 72 25 1 0 112.280 0.974 0.014 0.008 0.250 C11 P1 #1 S1 1 25 72 0 112.280 0.974 0.096 0.059 0.250 S1 P1 #1 C15 72 25 1 0 111.752 0.446 0.014 0.004 0.250 C15 P1 #1 S1 1 25 72 0 111.752 0.446 -0.002 0.000 0.250 S3 P1 #1 C11 15 25 1 0 104.924 1.493 -0.001 -0.001 0.250 C11 P1 #1 S3 1 25 15 0 104.924 1.493 0.096 0.090 0.250 S3 P1 #1 C15 15 25 1 0 107.633 4.202 -0.001 -0.003 0.250 C15 P1 #1 S3 1 25 15 0 107.633 4.202 -0.002 -0.004 0.250 C11 P1 #1 C15 1 25 1 0 102.194 3.036 0.096 0.220 0.300 C15 P1 #1 C11 1 25 1 0 102.194 3.036 -0.002 -0.004 0.300 S2 P2 #2 S3 72 25 15 0 116.838 -2.891 0.014 -0.025 0.250 S3 P2 #2 S2 15 25 72 0 116.838 -2.891 -0.001 0.002 0.250 S2 P2 #2 C21 72 25 1 0 112.276 0.970 0.014 0.008 0.250 C21 P2 #2 S2 1 25 72 0 112.276 0.970 0.096 0.059 0.250 S2 P2 #2 C25 72 25 1 0 111.750 0.444 0.014 0.004 0.250 C25 P2 #2 S2 1 25 72 0 111.750 0.444 -0.002 0.000 0.250 S3 P2 #2 C21 15 25 1 0 104.925 1.494 -0.001 -0.001 0.250 C21 P2 #2 S3 1 25 15 0 104.925 1.494 0.096 0.090 0.250 S3 P2 #2 C25 15 25 1 0 107.635 4.204 -0.001 -0.003 0.250 C25 P2 #2 S3 1 25 15 0 107.635 4.204 -0.002 -0.004 0.250 C21 P2 #2 C25 1 25 1 0 102.193 3.035 0.096 0.220 0.300 C25 P2 #2 C21 1 25 1 0 102.193 3.035 -0.002 -0.004 0.300 P1 S3 #5 P2 25 15 25 0 105.751 6.246 -0.001 -0.004 0.250 P2 S3 #5 P1 25 15 25 0 105.751 6.246 -0.001 -0.005 0.250 P1 C11 #6 C12 25 1 1 0 109.728 -2.628 0.096 -0.318 0.500 C12 C11 #6 P1 1 1 25 0 109.728 -2.628 0.035 -0.069 0.300 P1 C11 #6 C13 25 1 1 0 111.027 -1.329 0.096 -0.161 0.500 C13 C11 #6 P1 1 1 25 0 111.027 -1.329 0.034 -0.034 0.300 P1 C11 #6 C14 25 1 1 0 111.574 -0.782 0.096 -0.095 0.500 C14 C11 #6 P1 1 1 25 0 111.574 -0.782 0.033 -0.019 0.300 C12 C11 #6 C13 1 1 1 0 108.118 -1.490 0.035 -0.027 0.206 C13 C11 #6 C12 1 1 1 0 108.118 -1.490 0.034 -0.026 0.206 C12 C11 #6 C14 1 1 1 0 108.263 -1.345 0.035 -0.024 0.206 C14 C11 #6 C12 1 1 1 0 108.263 -1.345 0.033 -0.023 0.206 C13 C11 #6 C14 1 1 1 0 108.021 -1.587 0.034 -0.028 0.206 C14 C11 #6 C13 1 1 1 0 108.021 -1.587 0.033 -0.027 0.206 C11 C12 #7 H121 1 1 5 0 111.434 0.885 0.035 0.018 0.227 H121 C12 #7 C11 5 1 1 0 111.434 0.885 0.001 0.000 0.070 C11 C12 #7 H122 1 1 5 0 111.249 0.700 0.035 0.014 0.227 H122 C12 #7 C11 5 1 1 0 111.249 0.700 0.003 0.000 0.070 C11 C12 #7 H123 1 1 5 0 111.333 0.784 0.035 0.016 0.227 H123 C12 #7 C11 5 1 1 0 111.333 0.784 0.001 0.000 0.070 H121 C12 #7 H122 5 1 5 0 107.572 -1.264 0.001 0.000 0.115 H122 C12 #7 H121 5 1 5 0 107.572 -1.264 0.003 -0.001 0.115 H121 C12 #7 H123 5 1 5 0 107.420 -1.416 0.001 0.000 0.115 H123 C12 #7 H121 5 1 5 0 107.420 -1.416 0.001 0.000 0.115 H122 C12 #7 H123 5 1 5 0 107.631 -1.205 0.003 -0.001 0.115 H123 C12 #7 H122 5 1 5 0 107.631 -1.205 0.001 0.000 0.115 C11 C13 #8 H131 1 1 5 0 111.146 0.597 0.034 0.011 0.227 H131 C13 #8 C11 5 1 1 0 111.146 0.597 0.003 0.000 0.070 C11 C13 #8 H132 1 1 5 0 111.462 0.913 0.034 0.018 0.227 H132 C13 #8 C11 5 1 1 0 111.462 0.913 0.001 0.000 0.070 C11 C13 #8 H133 1 1 5 0 111.598 1.049 0.034 0.020 0.227 H133 C13 #8 C11 5 1 1 0 111.598 1.049 0.001 0.000 0.070 H131 C13 #8 H132 5 1 5 0 107.452 -1.384 0.003 -0.001 0.115 H132 C13 #8 H131 5 1 5 0 107.452 -1.384 0.001 0.000 0.115 H131 C13 #8 H133 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115 H133 C13 #8 H131 5 1 5 0 107.404 -1.432 0.001 0.000 0.115 H132 C13 #8 H133 5 1 5 0 107.563 -1.273 0.001 0.000 0.115 H133 C13 #8 H132 5 1 5 0 107.563 -1.273 0.001 0.000 0.115 C11 C14 #9 H141 1 1 5 0 111.771 1.222 0.033 0.023 0.227 H141 C14 #9 C11 5 1 1 0 111.771 1.222 0.000 0.000 0.070 C11 C14 #9 H142 1 1 5 0 111.453 0.904 0.033 0.017 0.227 H142 C14 #9 C11 5 1 1 0 111.453 0.904 0.001 0.000 0.070 C11 C14 #9 H143 1 1 5 0 111.096 0.547 0.033 0.010 0.227 H143 C14 #9 C11 5 1 1 0 111.096 0.547 0.003 0.000 0.070 H141 C14 #9 H142 5 1 5 0 107.635 -1.201 0.000 0.000 0.115 H142 C14 #9 H141 5 1 5 0 107.635 -1.201 0.001 0.000 0.115 H141 C14 #9 H143 5 1 5 0 107.407 -1.429 0.000 0.000 0.115 H143 C14 #9 H141 5 1 5 0 107.407 -1.429 0.003 -0.001 0.115 H142 C14 #9 H143 5 1 5 0 107.254 -1.582 0.001 0.000 0.115 H143 C14 #9 H142 5 1 5 0 107.254 -1.582 0.003 -0.001 0.115 P1 C15 #10 H151 25 1 5 0 111.062 1.576 -0.002 -0.002 0.350 H151 C15 #10 P1 5 1 25 0 111.062 1.576 0.000 0.000 0.050 P1 C15 #10 H152 25 1 5 0 111.535 2.049 -0.002 -0.003 0.350 H152 C15 #10 P1 5 1 25 0 111.535 2.049 -0.001 0.000 0.050 P1 C15 #10 H153 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350 H153 C15 #10 P1 5 1 25 0 110.392 0.906 0.000 0.000 0.050 H151 C15 #10 H152 5 1 5 0 108.312 -0.524 0.000 0.000 0.115 H152 C15 #10 H151 5 1 5 0 108.312 -0.524 -0.001 0.000 0.115 H151 C15 #10 H153 5 1 5 0 106.949 -1.887 0.000 0.000 0.115 H153 C15 #10 H151 5 1 5 0 106.949 -1.887 0.000 0.000 0.115 H152 C15 #10 H153 5 1 5 0 108.434 -0.402 -0.001 0.000 0.115 H153 C15 #10 H152 5 1 5 0 108.434 -0.402 0.000 0.000 0.115 P2 C21 #11 C22 25 1 1 0 109.733 -2.623 0.096 -0.317 0.500 C22 C21 #11 P2 1 1 25 0 109.733 -2.623 0.035 -0.069 0.300 P2 C21 #11 C23 25 1 1 0 111.029 -1.327 0.096 -0.161 0.500 C23 C21 #11 P2 1 1 25 0 111.029 -1.327 0.034 -0.034 0.300 P2 C21 #11 C24 25 1 1 0 111.574 -0.782 0.096 -0.095 0.500 C24 C21 #11 P2 1 1 25 0 111.574 -0.782 0.033 -0.019 0.300 C22 C21 #11 C23 1 1 1 0 108.117 -1.491 0.035 -0.027 0.206 C23 C21 #11 C22 1 1 1 0 108.117 -1.491 0.034 -0.026 0.206 C22 C21 #11 C24 1 1 1 0 108.260 -1.348 0.035 -0.024 0.206 C24 C21 #11 C22 1 1 1 0 108.260 -1.348 0.033 -0.023 0.206 C23 C21 #11 C24 1 1 1 0 108.017 -1.591 0.034 -0.028 0.206 C24 C21 #11 C23 1 1 1 0 108.017 -1.591 0.033 -0.027 0.206 C21 C22 #12 H221 1 1 5 0 111.329 0.780 0.035 0.016 0.227 H221 C22 #12 C21 5 1 1 0 111.329 0.780 0.001 0.000 0.070 C21 C22 #12 H222 1 1 5 0 111.434 0.885 0.035 0.018 0.227 H222 C22 #12 C21 5 1 1 0 111.434 0.885 0.001 0.000 0.070 C21 C22 #12 H223 1 1 5 0 111.257 0.708 0.035 0.014 0.227 H223 C22 #12 C21 5 1 1 0 111.257 0.708 0.003 0.000 0.070 H221 C22 #12 H222 5 1 5 0 107.414 -1.422 0.001 -0.001 0.115 H222 C22 #12 H221 5 1 5 0 107.414 -1.422 0.001 0.000 0.115 H221 C22 #12 H223 5 1 5 0 107.629 -1.207 0.001 0.000 0.115 H223 C22 #12 H221 5 1 5 0 107.629 -1.207 0.003 -0.001 0.115 H222 C22 #12 H223 5 1 5 0 107.575 -1.261 0.001 0.000 0.115 H223 C22 #12 H222 5 1 5 0 107.575 -1.261 0.003 -0.001 0.115 C21 C23 #13 H231 1 1 5 0 111.146 0.597 0.034 0.011 0.227 H231 C23 #13 C21 5 1 1 0 111.146 0.597 0.003 0.000 0.070 C21 C23 #13 H232 1 1 5 0 111.593 1.044 0.034 0.020 0.227 H232 C23 #13 C21 5 1 1 0 111.593 1.044 0.001 0.000 0.070 C21 C23 #13 H233 1 1 5 0 111.462 0.913 0.034 0.018 0.227 H233 C23 #13 C21 5 1 1 0 111.462 0.913 0.000 0.000 0.070 H231 C23 #13 H232 5 1 5 0 107.405 -1.431 0.003 -0.001 0.115 H232 C23 #13 H231 5 1 5 0 107.405 -1.431 0.001 0.000 0.115 H231 C23 #13 H233 5 1 5 0 107.456 -1.380 0.003 -0.001 0.115 H233 C23 #13 H231 5 1 5 0 107.456 -1.380 0.000 0.000 0.115 H232 C23 #13 H233 5 1 5 0 107.565 -1.271 0.001 0.000 0.115 H233 C23 #13 H232 5 1 5 0 107.565 -1.271 0.000 0.000 0.115 C21 C24 #14 H241 1 1 5 0 111.769 1.220 0.033 0.023 0.227 H241 C24 #14 C21 5 1 1 0 111.769 1.220 0.000 0.000 0.070 C21 C24 #14 H242 1 1 5 0 111.455 0.906 0.033 0.017 0.227 H242 C24 #14 C21 5 1 1 0 111.455 0.906 0.001 0.000 0.070 C21 C24 #14 H243 1 1 5 0 111.098 0.549 0.033 0.010 0.227 H243 C24 #14 C21 5 1 1 0 111.098 0.549 0.003 0.000 0.070 H241 C24 #14 H242 5 1 5 0 107.636 -1.200 0.000 0.000 0.115 H242 C24 #14 H241 5 1 5 0 107.636 -1.200 0.001 0.000 0.115 H241 C24 #14 H243 5 1 5 0 107.406 -1.430 0.000 0.000 0.115 H243 C24 #14 H241 5 1 5 0 107.406 -1.430 0.003 -0.001 0.115 H242 C24 #14 H243 5 1 5 0 107.251 -1.585 0.001 0.000 0.115 H243 C24 #14 H242 5 1 5 0 107.251 -1.585 0.003 -0.001 0.115 P2 C25 #15 H251 25 1 5 0 111.066 1.580 -0.002 -0.002 0.350 H251 C25 #15 P2 5 1 25 0 111.066 1.580 0.000 0.000 0.050 P2 C25 #15 H252 25 1 5 0 111.535 2.049 -0.002 -0.003 0.350 H252 C25 #15 P2 5 1 25 0 111.535 2.049 -0.001 0.000 0.050 P2 C25 #15 H253 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350 H253 C25 #15 P2 5 1 25 0 110.392 0.906 0.000 0.000 0.050 H251 C25 #15 H252 5 1 5 0 108.308 -0.528 0.000 0.000 0.115 H252 C25 #15 H251 5 1 5 0 108.308 -0.528 -0.001 0.000 0.115 H251 C25 #15 H253 5 1 5 0 106.952 -1.884 0.000 0.000 0.115 H253 C25 #15 H251 5 1 5 0 106.952 -1.884 0.000 0.000 0.115 H252 C25 #15 H253 5 1 5 0 108.431 -0.405 -0.001 0.000 0.115 H253 C25 #15 H252 5 1 5 0 108.431 -0.405 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7536 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 S3 #5 P2 #2 S2 25 15 25 72 0 -77.397 0.069 0.000 0.000 0.358 P1 S3 #5 P2 #2 C21 25 15 25 1 0 157.537 0.110 0.000 0.000 0.358 P1 S3 #5 P2 #2 C25 25 15 25 1 0 49.230 0.028 0.000 0.000 0.358 P1 C11 #6 C12 #7 H121 25 1 1 5 0 -60.769 0.000 0.000 0.000 0.295 P1 C11 #6 C12 #7 H122 25 1 1 5 0 179.188 0.000 0.000 0.000 0.295 P1 C11 #6 C12 #7 H123 25 1 1 5 0 59.138 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H131 25 1 1 5 0 -179.466 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H132 25 1 1 5 0 60.693 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H133 25 1 1 5 0 -59.595 0.000 0.000 0.000 0.295 P1 C11 #6 C14 #9 H141 25 1 1 5 0 57.874 0.001 0.000 0.000 0.295 P1 C11 #6 C14 #9 H142 25 1 1 5 0 -62.621 0.001 0.000 0.000 0.295 P1 C11 #6 C14 #9 H143 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295 P2 S3 #5 P1 #1 S1 25 15 25 72 0 -77.397 0.069 0.000 0.000 0.358 P2 S3 #5 P1 #1 C11 25 15 25 1 0 157.535 0.110 0.000 0.000 0.358 P2 S3 #5 P1 #1 C15 25 15 25 1 0 49.229 0.028 0.000 0.000 0.358 P2 C21 #11 C22 #12 H221 25 1 1 5 0 59.134 0.000 0.000 0.000 0.295 P2 C21 #11 C22 #12 H222 25 1 1 5 0 -60.763 0.000 0.000 0.000 0.295 P2 C21 #11 C22 #12 H223 25 1 1 5 0 179.185 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H231 25 1 1 5 0 -179.465 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H232 25 1 1 5 0 -59.597 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H233 25 1 1 5 0 60.691 0.000 0.000 0.000 0.295 P2 C21 #11 C24 #14 H241 25 1 1 5 0 57.874 0.001 0.000 0.000 0.295 P2 C21 #11 C24 #14 H242 25 1 1 5 0 -62.621 0.001 0.000 0.000 0.295 P2 C21 #11 C24 #14 H243 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295 S1 P1 #1 C11 #6 C12 72 25 1 1 0 -64.562 0.004 0.000 0.000 0.300 S1 P1 #1 C11 #6 C13 72 25 1 1 0 54.896 0.005 0.000 0.000 0.300 S1 P1 #1 C11 #6 C14 72 25 1 1 0 175.452 0.004 0.000 0.000 0.300 S1 P1 #1 C15 #10 H151 72 25 1 5 0 -62.736 0.001 0.000 0.000 0.243 S1 P1 #1 C15 #10 H152 72 25 1 5 0 176.338 0.002 0.000 0.000 0.243 S1 P1 #1 C15 #10 H153 72 25 1 5 0 55.717 0.003 0.000 0.000 0.243 S2 P2 #2 C21 #11 C22 72 25 1 1 0 -64.566 0.004 0.000 0.000 0.300 S2 P2 #2 C21 #11 C23 72 25 1 1 0 54.895 0.005 0.000 0.000 0.300 S2 P2 #2 C21 #11 C24 72 25 1 1 0 175.448 0.004 0.000 0.000 0.300 S2 P2 #2 C25 #15 H251 72 25 1 5 0 -62.735 0.001 0.000 0.000 0.243 S2 P2 #2 C25 #15 H252 72 25 1 5 0 176.342 0.002 0.000 0.000 0.243 S2 P2 #2 C25 #15 H253 72 25 1 5 0 55.724 0.003 0.000 0.000 0.243 S3 P1 #1 C11 #6 C12 15 25 1 1 0 63.322 0.002 0.000 0.000 0.300 S3 P1 #1 C11 #6 C13 15 25 1 1 0 -177.220 0.002 0.000 0.000 0.300 S3 P1 #1 C11 #6 C14 15 25 1 1 0 -56.664 0.002 0.000 0.000 0.300 S3 P1 #1 C15 #10 H151 15 25 1 5 0 167.710 0.030 0.000 0.000 0.300 S3 P1 #1 C15 #10 H152 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300 S3 P1 #1 C15 #10 H153 15 25 1 5 0 -73.837 0.038 0.000 0.000 0.300 S3 P2 #2 C21 #11 C22 15 25 1 1 0 63.321 0.002 0.000 0.000 0.300 S3 P2 #2 C21 #11 C23 15 25 1 1 0 -177.218 0.002 0.000 0.000 0.300 S3 P2 #2 C21 #11 C24 15 25 1 1 0 -56.665 0.002 0.000 0.000 0.300 S3 P2 #2 C25 #15 H251 15 25 1 5 0 167.707 0.030 0.000 0.000 0.300 S3 P2 #2 C25 #15 H252 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300 S3 P2 #2 C25 #15 H253 15 25 1 5 0 -73.834 0.038 0.000 0.000 0.300 C11 P1 #1 C15 #10 H151 1 25 1 5 0 57.518 0.109 0.000 0.152 0.235 C11 P1 #1 C15 #10 H152 1 25 1 5 0 -63.408 0.123 0.000 0.152 0.235 C11 P1 #1 C15 #10 H153 1 25 1 5 0 175.971 0.003 0.000 0.152 0.235 C12 C11 #6 P1 #1 C15 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232 C12 C11 #6 C13 #8 H131 1 1 1 5 0 -59.050 0.021 0.639 -0.630 0.264 C12 C11 #6 C13 #8 H132 1 1 1 5 0 -178.891 0.000 0.639 -0.630 0.264 C12 C11 #6 C13 #8 H133 1 1 1 5 0 60.820 -0.005 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H141 1 1 1 5 0 -62.971 -0.034 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H142 1 1 1 5 0 176.534 0.000 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H143 1 1 1 5 0 56.985 0.052 0.639 -0.630 0.264 C13 C11 #6 P1 #1 C15 1 1 25 1 0 -64.990 -0.166 0.000 -0.207 0.232 C13 C11 #6 C12 #7 H121 1 1 1 5 0 178.006 0.000 0.639 -0.630 0.264 C13 C11 #6 C12 #7 H122 1 1 1 5 0 57.963 0.037 0.639 -0.630 0.264 C13 C11 #6 C12 #7 H123 1 1 1 5 0 -62.087 -0.022 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H141 1 1 1 5 0 -179.826 0.000 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H142 1 1 1 5 0 59.680 0.011 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H143 1 1 1 5 0 -59.869 0.009 0.639 -0.630 0.264 C14 C11 #6 P1 #1 C15 1 1 25 1 0 55.567 -0.138 0.000 -0.207 0.232 C14 C11 #6 C12 #7 H121 1 1 1 5 0 61.215 -0.010 0.639 -0.630 0.264 C14 C11 #6 C12 #7 H122 1 1 1 5 0 -58.828 0.024 0.639 -0.630 0.264 C14 C11 #6 C12 #7 H123 1 1 1 5 0 -178.878 0.000 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H131 1 1 1 5 0 57.898 0.038 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H132 1 1 1 5 0 -61.943 -0.020 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H133 1 1 1 5 0 177.768 0.000 0.639 -0.630 0.264 C21 P2 #2 C25 #15 H251 1 25 1 5 0 57.514 0.109 0.000 0.152 0.235 C21 P2 #2 C25 #15 H252 1 25 1 5 0 -63.409 0.123 0.000 0.152 0.235 C21 P2 #2 C25 #15 H253 1 25 1 5 0 175.973 0.003 0.000 0.152 0.235 C22 C21 #11 P2 #2 C25 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232 C22 C21 #11 C23 #13 H231 1 1 1 5 0 -59.042 0.021 0.639 -0.630 0.264 C22 C21 #11 C23 #13 H232 1 1 1 5 0 60.826 -0.005 0.639 -0.630 0.264 C22 C21 #11 C23 #13 H233 1 1 1 5 0 -178.886 0.000 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H241 1 1 1 5 0 -62.976 -0.034 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H242 1 1 1 5 0 176.530 0.000 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H243 1 1 1 5 0 56.981 0.052 0.639 -0.630 0.264 C23 C21 #11 P2 #2 C25 1 1 25 1 0 -64.986 -0.166 0.000 -0.207 0.232 C23 C21 #11 C22 #12 H221 1 1 1 5 0 -62.096 -0.022 0.639 -0.630 0.264 C23 C21 #11 C22 #12 H222 1 1 1 5 0 178.007 0.000 0.639 -0.630 0.264 C23 C21 #11 C22 #12 H223 1 1 1 5 0 57.955 0.037 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H241 1 1 1 5 0 -179.825 0.000 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H242 1 1 1 5 0 59.681 0.011 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H243 1 1 1 5 0 -59.869 0.009 0.639 -0.630 0.264 C24 C21 #11 P2 #2 C25 1 1 25 1 0 55.568 -0.138 0.000 -0.207 0.232 C24 C21 #11 C22 #12 H221 1 1 1 5 0 -178.880 0.000 0.639 -0.630 0.264 C24 C21 #11 C22 #12 H222 1 1 1 5 0 61.223 -0.010 0.639 -0.630 0.264 C24 C21 #11 C22 #12 H223 1 1 1 5 0 -58.830 0.024 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H231 1 1 1 5 0 57.900 0.038 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H232 1 1 1 5 0 177.768 0.000 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H233 1 1 1 5 0 -61.944 -0.020 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 0.7506 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -25.002 18.793 62.758 -43.966 -44.546 0.751 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #3 P2 #2 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209 S2 #4 P1 #1 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209 S2 #4 S1 #3 5.509 -0.155 0.033 -0.188 27.405 4.695 0.268 C12 #7 S1 #3 3.634 0.364 1.166 -0.802 0.000 4.393 0.117 C12 #7 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128 C13 #8 S1 #3 3.554 0.568 1.494 -0.925 0.000 4.393 0.117 C13 #8 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128 C14 #9 S1 #3 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117 C14 #9 S3 #5 3.479 0.349 1.195 -0.846 0.000 4.180 0.128 C15 #10 P2 #2 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131 C15 #10 S2 #4 3.643 0.344 1.133 -0.789 0.000 4.393 0.117 C15 #10 C12 #7 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068 C15 #10 C13 #8 3.334 0.118 0.518 -0.400 0.000 3.938 0.068 C15 #10 C14 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 C22 #12 S2 #4 3.634 0.364 1.166 -0.802 0.000 4.393 0.117 C22 #12 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128 C23 #13 S2 #4 3.554 0.568 1.494 -0.925 0.000 4.393 0.117 C23 #13 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128 C24 #14 S2 #4 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117 C24 #14 S3 #5 3.479 0.349 1.195 -0.846 0.000 4.180 0.128 C25 #15 P1 #1 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131 C25 #15 S1 #3 3.643 0.344 1.133 -0.789 0.000 4.393 0.117 C25 #15 C15 #10 3.888 -0.068 0.080 -0.147 0.000 3.938 0.068 C25 #15 C22 #12 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068 C25 #15 C23 #13 3.334 0.118 0.518 -0.400 0.000 3.938 0.068 C25 #15 C24 #14 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 H121 #16 P1 #1 3.027 0.021 0.305 -0.284 0.000 3.449 0.061 H121 #16 S1 #3 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037 H121 #16 S3 #5 3.000 0.545 1.056 -0.512 0.000 3.929 0.044 H121 #16 C13 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H121 #16 C14 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H122 #17 P1 #1 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061 H122 #17 S1 #3 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037 H122 #17 C13 #8 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H122 #17 C14 #9 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H123 #18 P1 #1 3.010 0.031 0.325 -0.294 0.000 3.449 0.061 H123 #18 S1 #3 3.162 0.522 0.979 -0.457 0.000 4.182 0.037 H123 #18 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044 H123 #18 C13 #8 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H123 #18 C14 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H131 #19 P1 #1 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061 H131 #19 S1 #3 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037 H131 #19 C12 #7 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H131 #19 C14 #9 2.725 0.385 0.726 -0.340 0.000 3.599 0.028 H131 #19 H122 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H131 #19 H123 #18 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 H132 #20 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061 H132 #20 S1 #3 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037 H132 #20 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H132 #20 C14 #9 2.762 0.319 0.632 -0.312 0.000 3.599 0.028 H132 #20 C15 #10 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H133 #21 P1 #1 3.046 0.011 0.283 -0.272 0.000 3.449 0.061 H133 #21 S1 #3 3.083 0.724 1.262 -0.538 0.000 4.182 0.037 H133 #21 C12 #7 2.758 0.326 0.640 -0.315 0.000 3.599 0.028 H133 #21 C14 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H133 #21 C15 #10 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H133 #21 H122 #17 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H133 #21 H123 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H141 #22 P1 #1 3.044 0.012 0.285 -0.273 0.000 3.449 0.061 H141 #22 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044 H141 #22 C12 #7 2.780 0.290 0.590 -0.299 0.000 3.599 0.028 H141 #22 C13 #8 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H141 #22 C15 #10 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028 H141 #22 H121 #16 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H141 #22 H122 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H142 #23 P1 #1 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061 H142 #23 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044 H142 #23 C12 #7 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H142 #23 C13 #8 2.743 0.352 0.678 -0.326 0.000 3.599 0.028 H142 #23 C15 #10 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H142 #23 H131 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H142 #23 H132 #20 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 H143 #24 P1 #1 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061 H143 #24 C12 #7 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H143 #24 C13 #8 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H143 #24 H121 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H143 #24 H122 #17 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H143 #24 H131 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H143 #24 H132 #20 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H151 #25 S1 #3 3.353 0.214 0.528 -0.314 0.000 4.182 0.037 H151 #25 S2 #4 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037 H151 #25 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044 H151 #25 C11 #6 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H151 #25 C13 #8 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H151 #25 C14 #9 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H151 #25 H132 #20 2.233 0.326 0.599 -0.274 0.000 2.970 0.022 H151 #25 H142 #23 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H152 #26 P2 #2 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061 H152 #26 S1 #3 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037 H152 #26 S2 #4 3.316 0.258 0.596 -0.337 0.000 4.182 0.037 H152 #26 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044 H152 #26 C11 #6 3.104 0.026 0.174 -0.147 0.000 3.599 0.028 H152 #26 C13 #8 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028 H152 #26 C14 #9 2.896 0.150 0.380 -0.230 0.000 3.599 0.028 H152 #26 H141 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H152 #26 H142 #23 2.251 0.291 0.551 -0.260 0.000 2.970 0.022 H153 #27 P2 #2 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061 H153 #27 S1 #3 3.283 0.303 0.662 -0.359 0.000 4.182 0.037 H153 #27 S2 #4 3.142 0.570 1.046 -0.477 0.000 4.182 0.037 H153 #27 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044 H153 #27 C11 #6 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H153 #27 C25 #15 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H221 #28 P2 #2 3.010 0.031 0.325 -0.294 0.000 3.449 0.061 H221 #28 S2 #4 3.162 0.522 0.979 -0.457 0.000 4.182 0.037 H221 #28 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044 H221 #28 C23 #13 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H221 #28 C24 #14 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H222 #29 P2 #2 3.027 0.021 0.305 -0.284 0.000 3.449 0.061 H222 #29 S2 #4 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037 H222 #29 S3 #5 3.000 0.545 1.056 -0.511 0.000 3.929 0.044 H222 #29 C23 #13 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H222 #29 C24 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H223 #30 P2 #2 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061 H223 #30 S2 #4 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037 H223 #30 C23 #13 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H223 #30 C24 #14 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H231 #31 P2 #2 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061 H231 #31 S2 #4 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037 H231 #31 C22 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028 H231 #31 C24 #14 2.725 0.385 0.725 -0.340 0.000 3.599 0.028 H231 #31 H221 #28 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 H231 #31 H223 #30 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H232 #32 P2 #2 3.046 0.011 0.283 -0.272 0.000 3.449 0.061 H232 #32 S2 #4 3.083 0.724 1.262 -0.538 0.000 4.182 0.037 H232 #32 C22 #12 2.758 0.326 0.640 -0.315 0.000 3.599 0.028 H232 #32 C24 #14 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H232 #32 C25 #15 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H232 #32 H221 #28 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H232 #32 H223 #30 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H233 #33 P2 #2 3.054 0.007 0.274 -0.268 0.000 3.449 0.061 H233 #33 S2 #4 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037 H233 #33 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H233 #33 C24 #14 2.762 0.319 0.632 -0.312 0.000 3.599 0.028 H233 #33 C25 #15 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H241 #34 P2 #2 3.044 0.011 0.285 -0.273 0.000 3.449 0.061 H241 #34 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044 H241 #34 C22 #12 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H241 #34 C23 #13 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H241 #34 C25 #15 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028 H241 #34 H222 #29 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H241 #34 H223 #30 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H242 #35 P2 #2 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061 H242 #35 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044 H242 #35 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H242 #35 C23 #13 2.743 0.352 0.678 -0.326 0.000 3.599 0.028 H242 #35 C25 #15 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H242 #35 H231 #31 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H242 #35 H233 #33 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 H243 #36 P2 #2 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061 H243 #36 C22 #12 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H243 #36 C23 #13 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H243 #36 H222 #29 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H243 #36 H223 #30 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H243 #36 H231 #31 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H243 #36 H233 #33 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H251 #37 S1 #3 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037 H251 #37 S2 #4 3.353 0.214 0.528 -0.314 0.000 4.182 0.037 H251 #37 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044 H251 #37 C21 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H251 #37 C23 #13 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H251 #37 C24 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H251 #37 H233 #33 2.233 0.326 0.599 -0.274 0.000 2.970 0.022 H251 #37 H242 #35 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H252 #38 P1 #1 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061 H252 #38 S1 #3 3.316 0.258 0.596 -0.337 0.000 4.182 0.037 H252 #38 S2 #4 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037 H252 #38 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044 H252 #38 C21 #11 3.104 0.026 0.174 -0.147 0.000 3.599 0.028 H252 #38 C23 #13 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028 H252 #38 C24 #14 2.896 0.150 0.380 -0.230 0.000 3.599 0.028 H252 #38 H241 #34 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H252 #38 H242 #35 2.251 0.291 0.551 -0.260 0.000 2.970 0.022 H253 #39 P1 #1 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061 H253 #39 S1 #3 3.142 0.570 1.047 -0.477 0.000 4.182 0.037 H253 #39 S2 #4 3.283 0.303 0.662 -0.359 0.000 4.182 0.037 H253 #39 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044 H253 #39 C15 #10 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H253 #39 C21 #11 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H253 #39 H153 #27 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BUYTIY10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 C2 #2 64 C3 #3 63 N4 #4 39 N5 #5 40 C6 #6 2 C7 #7 2 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B C2 #2 C5B C3 #3 C5A N4 #4 NPYL N5 #5 NC=C C6 #6 C=C C7 #7 C=C C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.565 C2 #2 0.077 C3 #3 -0.302 N4 #4 0.463 N5 #5 -0.629 C6 #6 -0.050 C7 #7 0.110 C8 #8 0.142 C9 #9 0.492 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 122.43528 Bond Stretching 2.47332 Angle Bending 33.51826 Out-of-Plane Bending -0.47485 Stretch-Bend -0.74008 Bond Torsion Rotatable Bonds 2.43411 Ring Bonds 14.84039 Total Torsion 17.27450 Nonbonded vdW Repulsion 39.43603 vdW Attraction -29.63969 Net vdW 9.79633 Electrostatic 60.58781 RMS gradient = 2.14E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 66 64 0 1.386 1.369 0.017 0.095 4.456 N1 #1 C8 #8 66 63 0 1.310 1.313 -0.003 0.007 8.326 C2 #2 C3 #3 64 63 0 1.386 1.377 0.009 0.041 7.118 C2 #2 H2 #20 64 5 0 1.084 1.080 0.004 0.005 5.506 C3 #3 N4 #4 63 39 0 1.352 1.364 -0.012 0.063 6.301 C3 #3 H3 #21 63 5 0 1.079 1.080 -0.001 0.000 5.531 N4 #4 N5 #5 39 40 0 1.381 1.367 0.014 0.059 4.101 N4 #4 C8 #8 39 63 0 1.369 1.364 0.005 0.011 6.301 N5 #5 C6 #6 40 2 0 1.405 1.370 0.035 0.502 6.110 N5 #5 C1_ #11 40 1 0 1.456 1.446 0.010 0.036 4.922 C6 #6 C7 #7 2 2 0 1.354 1.333 0.021 0.277 9.505 C6 #6 H6 #22 2 5 0 1.084 1.083 0.001 0.000 5.170 C7 #7 C8 #8 2 63 1 1.415 1.400 0.015 0.089 6.030 C7 #7 C9 #9 2 4 1 1.410 1.415 -0.005 0.012 5.657 C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582 C1_ #11 C2_ #12 1 1 0 1.543 1.508 0.035 0.356 4.258 C1_ #11 O1_ #19 1 6 0 1.438 1.418 0.020 0.143 5.047 C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C2_ #12 O2_ #13 1 6 0 1.445 1.418 0.027 0.246 5.047 C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.030 4.258 C2_ #12 H2_ #24 1 5 0 1.094 1.093 0.001 0.000 4.766 O2_ #13 H21 #25 6 21 0 0.975 0.972 0.003 0.005 7.794 C3_ #14 O3_ #15 1 6 0 1.425 1.418 0.007 0.018 5.047 C3_ #14 C4_ #16 1 1 0 1.523 1.508 0.015 0.066 4.258 C3_ #14 H3_ #26 1 5 0 1.095 1.093 0.002 0.001 4.766 O3_ #15 H31 #27 6 21 0 0.980 0.972 0.008 0.037 7.794 C4_ #16 C5_ #17 1 1 0 1.529 1.508 0.021 0.132 4.258 C4_ #16 O1_ #19 1 6 0 1.441 1.418 0.023 0.188 5.047 C4_ #16 H4_ #28 1 5 0 1.097 1.093 0.004 0.007 4.766 C5_ #17 O5_ #18 1 6 0 1.428 1.418 0.010 0.038 5.047 C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C5_ #17 H52_ #30 1 5 0 1.095 1.093 0.002 0.001 4.766 O5_ #18 H5_ #31 6 21 0 0.974 0.972 0.002 0.002 7.794 TOTAL BOND STRAIN ENERGY = 2.4733 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 64 66 63 0 103.885 103.779 0.106 0.000 1.206 N1 C2 #2 C3 66 64 63 0 111.901 111.621 0.280 0.002 1.038 N1 C2 #2 H2 66 64 5 0 120.583 120.478 0.105 0.000 0.699 C3 C2 #2 H2 63 64 5 0 127.511 126.170 1.341 0.020 0.501 C2 C3 #3 N4 64 63 39 0 103.353 107.255 -3.902 0.279 0.813 C2 C3 #3 H3 64 63 5 0 132.653 131.721 0.932 0.011 0.577 N4 C3 #3 H3 39 63 5 0 123.985 121.127 2.858 0.108 0.617 C3 N4 #4 N5 63 39 40 0 137.536 126.832 10.704 2.287 0.984 C3 N4 #4 C8 63 39 63 0 109.168 109.599 -0.431 0.005 1.152 N5 N4 #4 C8 40 39 63 0 113.179 126.832 -13.653 4.404 0.984 N4 N5 #5 C6 39 40 2 0 102.050 115.106 -13.056 4.860 1.192 N4 N5 #5 C1_ 39 40 1 0 117.077 110.622 6.455 1.094 1.254 C6 N5 #5 C1_ 2 40 1 0 124.926 118.873 6.053 0.768 0.998 N5 C6 #6 C7 40 2 2 0 112.671 126.830 -14.159 3.733 0.773 N5 C6 #6 H6 40 2 5 0 119.080 112.322 6.758 0.542 0.568 C7 C6 #6 H6 2 2 5 0 128.238 121.004 7.234 0.583 0.535 C6 C7 #7 C8 2 2 63 1 106.406 118.277 -11.871 3.172 0.948 C6 C7 #7 C9 2 2 4 1 126.074 121.053 5.021 0.481 0.902 C8 C7 #7 C9 63 2 4 2 127.470 122.442 5.028 0.460 0.860 N1 C8 #8 N4 66 63 39 0 111.611 110.865 0.746 0.012 1.012 N1 C8 #8 C7 66 63 2 1 142.741 132.383 10.358 1.807 0.828 N4 C8 #8 C7 39 63 2 1 105.643 117.864 -12.221 3.649 1.027 C7 C9 #9 N9 2 4 42 1 178.263 180.000 -1.737 0.031 0.474 N5 C1_ #11 C2_ 40 1 1 0 114.355 108.678 5.677 0.767 1.130 N5 C1_ #11 O1_ 40 1 6 0 109.722 110.779 -1.057 0.034 1.371 N5 C1_ #11 H1_ 40 1 5 0 108.741 109.870 -1.129 0.020 0.719 C2_ C1_ #11 O1_ 1 1 6 0 107.731 108.133 -0.402 0.004 0.992 C2_ C1_ #11 H1_ 1 1 5 0 109.984 110.549 -0.565 0.004 0.636 O1_ C1_ #11 H1_ 6 1 5 0 105.977 108.577 -2.600 0.118 0.781 C1_ C2_ #12 O2_ 1 1 6 0 111.715 108.133 3.582 0.272 0.992 C1_ C2_ #12 C3_ 1 1 1 0 102.650 109.608 -6.958 0.947 0.851 C1_ C2_ #12 H2_ 1 1 5 0 115.156 110.549 4.607 0.286 0.636 O2_ C2_ #12 C3_ 6 1 1 0 108.177 108.133 0.044 0.000 0.992 O2_ C2_ #12 H2_ 6 1 5 0 106.815 108.577 -1.762 0.054 0.781 C3_ C2_ #12 H2_ 1 1 5 0 112.208 110.549 1.659 0.038 0.636 C2_ O2_ #13 H21 1 6 21 0 107.316 106.503 0.813 0.011 0.793 C2_ C3_ #14 O3_ 1 1 6 0 111.788 108.133 3.655 0.283 0.992 C2_ C3_ #14 C4_ 1 1 1 0 102.027 109.608 -7.581 1.129 0.851 C2_ C3_ #14 H3_ 1 1 5 0 109.905 110.549 -0.644 0.006 0.636 O3_ C3_ #14 C4_ 6 1 1 0 112.480 108.133 4.347 0.398 0.992 O3_ C3_ #14 H3_ 6 1 5 0 108.735 108.577 0.158 0.000 0.781 C4_ C3_ #14 H3_ 1 1 5 0 111.803 110.549 1.254 0.022 0.636 C3_ O3_ #15 H31 1 6 21 0 105.482 106.503 -1.021 0.018 0.793 C3_ C4_ #16 C5_ 1 1 1 0 113.451 109.608 3.843 0.268 0.851 C3_ C4_ #16 O1_ 1 1 6 0 106.629 108.133 -1.504 0.050 0.992 C3_ C4_ #16 H4_ 1 1 5 0 110.688 110.549 0.139 0.000 0.636 C5_ C4_ #16 O1_ 1 1 6 0 110.276 108.133 2.143 0.098 0.992 C5_ C4_ #16 H4_ 1 1 5 0 108.259 110.549 -2.290 0.074 0.636 O1_ C4_ #16 H4_ 6 1 5 0 107.375 108.577 -1.202 0.025 0.781 C4_ C5_ #17 O5_ 1 1 6 0 111.211 108.133 3.078 0.202 0.992 C4_ C5_ #17 H51_ 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C4_ C5_ #17 H52_ 1 1 5 0 110.032 110.549 -0.517 0.004 0.636 O5_ C5_ #17 H51_ 6 1 5 0 108.206 108.577 -0.371 0.002 0.781 O5_ C5_ #17 H52_ 6 1 5 0 107.436 108.577 -1.141 0.022 0.781 H51_ C5_ #17 H52_ 5 1 5 0 109.272 108.836 0.436 0.002 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.646 106.503 0.143 0.000 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.322 106.926 1.396 0.051 1.197 TOTAL ANGLE STRAIN ENERGY = 33.5183 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 64 66 63 0 103.885 0.106 0.017 -0.001 -0.173 C8 N1 #1 C2 63 66 64 0 103.885 0.106 -0.003 0.000 0.213 N1 C2 #2 C3 66 64 63 0 111.901 0.280 0.017 0.001 0.078 C3 C2 #2 N1 63 64 66 0 111.901 0.280 0.009 0.001 0.171 N1 C2 #2 H2 66 64 5 0 120.583 0.105 0.017 0.002 0.452 H2 C2 #2 N1 5 64 66 0 120.583 0.105 0.004 0.000 0.113 C3 C2 #2 H2 63 64 5 0 127.511 1.341 0.009 0.011 0.345 H2 C2 #2 C3 5 64 63 0 127.511 1.341 0.004 0.001 0.086 C2 C3 #3 N4 64 63 39 0 103.353 -3.902 0.009 -0.036 0.409 N4 C3 #3 C2 39 63 64 0 103.353 -3.902 -0.012 0.048 0.422 C2 C3 #3 H3 64 63 5 0 132.653 0.932 0.009 0.008 0.370 H3 C3 #3 C2 5 63 64 0 132.653 0.932 -0.001 0.000 0.055 N4 C3 #3 H3 39 63 5 0 123.985 2.858 -0.012 -0.055 0.654 H3 C3 #3 N4 5 63 39 0 123.985 2.858 -0.001 0.000 0.009 C3 N4 #4 N5 63 39 40 0 137.536 10.704 -0.012 -0.094 0.300 N5 N4 #4 C3 40 39 63 0 137.536 10.704 0.014 0.115 0.300 C3 N4 #4 C8 63 39 63 0 109.168 -0.431 -0.012 0.006 0.469 C8 N4 #4 C3 63 39 63 0 109.168 -0.431 0.005 -0.003 0.469 N5 N4 #4 C8 40 39 63 0 113.179 -13.653 0.014 -0.147 0.300 C8 N4 #4 N5 63 39 40 0 113.179 -13.653 0.005 -0.052 0.300 N4 N5 #5 C6 39 40 2 0 102.050 -13.056 0.014 -0.141 0.300 C6 N5 #5 N4 2 40 39 0 102.050 -13.056 0.035 -0.344 0.300 N4 N5 #5 C1_ 39 40 1 0 117.077 6.455 0.014 0.070 0.300 C1_ N5 #5 N4 1 40 39 0 117.077 6.455 0.010 0.050 0.300 C6 N5 #5 C1_ 2 40 1 0 124.926 6.053 0.035 0.160 0.300 C1_ N5 #5 C6 1 40 2 0 124.926 6.053 0.010 0.047 0.300 N5 C6 #6 C7 40 2 2 0 112.671 -14.159 0.035 -0.485 0.390 C7 C6 #6 N5 2 2 40 0 112.671 -14.159 0.021 -0.211 0.289 N5 C6 #6 H6 40 2 5 0 119.080 6.758 0.035 0.275 0.463 H6 C6 #6 N5 5 2 40 0 119.080 6.758 0.001 0.001 0.070 C7 C6 #6 H6 2 2 5 0 128.238 7.234 0.021 0.077 0.207 H6 C6 #6 C7 5 2 2 0 128.238 7.234 0.001 0.003 0.157 C6 C7 #7 C8 2 2 63 2 106.406 -11.871 0.021 -0.184 0.300 C8 C7 #7 C6 63 2 2 2 106.406 -11.871 0.015 -0.130 0.300 C6 C7 #7 C9 2 2 4 2 126.074 5.021 0.021 0.078 0.300 C9 C7 #7 C6 4 2 2 2 126.074 5.021 -0.005 -0.020 0.300 C8 C7 #7 C9 63 2 4 3 127.470 5.028 0.015 0.055 0.300 C9 C7 #7 C8 4 2 63 3 127.470 5.028 -0.005 -0.020 0.300 N1 C8 #8 N4 66 63 39 0 111.611 0.746 -0.003 -0.003 0.525 N4 C8 #8 N1 39 63 66 0 111.611 0.746 0.005 0.004 0.436 N1 C8 #8 C7 66 63 2 1 142.741 10.358 -0.003 -0.027 0.300 C7 C8 #8 N1 2 63 66 1 142.741 10.358 0.015 0.114 0.300 N4 C8 #8 C7 39 63 2 1 105.643 -12.221 0.005 -0.047 0.300 C7 C8 #8 N4 2 63 39 1 105.643 -12.221 0.015 -0.134 0.300 N5 C1_ #11 C2_ 40 1 1 0 114.355 5.677 0.010 0.044 0.300 C2_ C1_ #11 N5 1 1 40 0 114.355 5.677 0.035 0.151 0.300 N5 C1_ #11 O1_ 40 1 6 0 109.722 -1.057 0.010 -0.008 0.300 O1_ C1_ #11 N5 6 1 40 0 109.722 -1.057 0.020 -0.016 0.300 N5 C1_ #11 H1_ 40 1 5 0 108.741 -1.129 0.010 -0.010 0.335 H1_ C1_ #11 N5 5 1 40 0 108.741 -1.129 0.004 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 107.731 -0.402 0.035 -0.006 0.173 O1_ C1_ #11 C2_ 6 1 1 0 107.731 -0.402 0.020 -0.009 0.417 C2_ C1_ #11 H1_ 1 1 5 0 109.984 -0.565 0.035 -0.011 0.227 H1_ C1_ #11 C2_ 5 1 1 0 109.984 -0.565 0.004 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 105.977 -2.600 0.020 -0.058 0.436 H1_ C1_ #11 O1_ 5 1 6 0 105.977 -2.600 0.004 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 111.715 3.582 0.035 0.055 0.173 O2_ C2_ #12 C1_ 6 1 1 0 111.715 3.582 0.027 0.100 0.417 C1_ C2_ #12 C3_ 1 1 1 0 102.650 -6.958 0.035 -0.127 0.206 C3_ C2_ #12 C1_ 1 1 1 0 102.650 -6.958 0.010 -0.036 0.206 C1_ C2_ #12 H2_ 1 1 5 0 115.156 4.607 0.035 0.093 0.227 H2_ C2_ #12 C1_ 5 1 1 0 115.156 4.607 0.001 0.001 0.070 O2_ C2_ #12 C3_ 6 1 1 0 108.177 0.044 0.027 0.001 0.417 C3_ C2_ #12 O2_ 1 1 6 0 108.177 0.044 0.010 0.000 0.173 O2_ C2_ #12 H2_ 6 1 5 0 106.815 -1.762 0.027 -0.052 0.436 H2_ C2_ #12 O2_ 5 1 6 0 106.815 -1.762 0.001 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 112.208 1.659 0.010 0.009 0.227 H2_ C2_ #12 C3_ 5 1 1 0 112.208 1.659 0.001 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 107.316 0.813 0.027 0.014 0.256 H21 O2_ #13 C2_ 21 6 1 0 107.316 0.813 0.003 0.001 0.143 C2_ C3_ #14 O3_ 1 1 6 0 111.788 3.655 0.010 0.016 0.173 O3_ C3_ #14 C2_ 6 1 1 0 111.788 3.655 0.007 0.027 0.417 C2_ C3_ #14 C4_ 1 1 1 0 102.027 -7.581 0.010 -0.039 0.206 C4_ C3_ #14 C2_ 1 1 1 0 102.027 -7.581 0.015 -0.058 0.206 C2_ C3_ #14 H3_ 1 1 5 0 109.905 -0.644 0.010 -0.004 0.227 H3_ C3_ #14 C2_ 5 1 1 0 109.905 -0.644 0.002 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 112.480 4.347 0.007 0.032 0.417 C4_ C3_ #14 O3_ 1 1 6 0 112.480 4.347 0.015 0.028 0.173 O3_ C3_ #14 H3_ 6 1 5 0 108.735 0.158 0.007 0.001 0.436 H3_ C3_ #14 O3_ 5 1 6 0 108.735 0.158 0.002 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 111.803 1.254 0.015 0.011 0.227 H3_ C3_ #14 C4_ 5 1 1 0 111.803 1.254 0.002 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 105.482 -1.021 0.007 -0.005 0.256 H31 O3_ #15 C3_ 21 6 1 0 105.482 -1.021 0.008 -0.003 0.143 C3_ C4_ #16 C5_ 1 1 1 0 113.451 3.843 0.015 0.030 0.206 C5_ C4_ #16 C3_ 1 1 1 0 113.451 3.843 0.021 0.042 0.206 C3_ C4_ #16 O1_ 1 1 6 0 106.629 -1.504 0.015 -0.010 0.173 O1_ C4_ #16 C3_ 6 1 1 0 106.629 -1.504 0.023 -0.037 0.417 C3_ C4_ #16 H4_ 1 1 5 0 110.688 0.139 0.015 0.001 0.227 H4_ C4_ #16 C3_ 5 1 1 0 110.688 0.139 0.004 0.000 0.070 C5_ C4_ #16 O1_ 1 1 6 0 110.276 2.143 0.021 0.020 0.173 O1_ C4_ #16 C5_ 6 1 1 0 110.276 2.143 0.023 0.052 0.417 C5_ C4_ #16 H4_ 1 1 5 0 108.259 -2.290 0.021 -0.028 0.227 H4_ C4_ #16 C5_ 5 1 1 0 108.259 -2.290 0.004 -0.002 0.070 O1_ C4_ #16 H4_ 6 1 5 0 107.375 -1.202 0.023 -0.031 0.436 H4_ C4_ #16 O1_ 5 1 6 0 107.375 -1.202 0.004 0.000 0.013 C4_ C5_ #17 O5_ 1 1 6 0 111.211 3.078 0.021 0.028 0.173 O5_ C5_ #17 C4_ 6 1 1 0 111.211 3.078 0.010 0.033 0.417 C4_ C5_ #17 H51_ 1 1 5 0 110.599 0.050 0.021 0.001 0.227 H51_ C5_ #17 C4_ 5 1 1 0 110.599 0.050 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 110.032 -0.517 0.021 -0.006 0.227 H52_ C5_ #17 C4_ 5 1 1 0 110.032 -0.517 0.002 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 108.206 -0.371 0.010 -0.004 0.436 H51_ C5_ #17 O5_ 5 1 6 0 108.206 -0.371 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 107.436 -1.141 0.010 -0.013 0.436 H52_ C5_ #17 O5_ 5 1 6 0 107.436 -1.141 0.002 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 109.272 0.436 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 109.272 0.436 0.002 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.646 0.143 0.010 0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.646 0.143 0.002 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.322 1.396 0.020 0.022 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.322 1.396 0.023 0.025 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7401 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 H2 #20 66 64 63 5 -0.617 0.000 0.043 N1 C2 H2 C3 #3 66 64 5 63 0.665 0.000 0.043 C3 C2 H2 N1 #1 63 64 5 66 -0.722 0.000 0.043 C2 C3 N4 H3 #21 64 63 39 5 -0.807 0.000 0.019 C2 C3 H3 N4 #4 64 63 5 39 1.068 0.000 0.019 N4 C3 H3 C2 #2 39 63 5 64 -0.947 0.000 0.019 C3 N4 N5 C8 #8 63 39 40 63 4.153 0.008 0.020 C3 N4 C8 N5 #5 63 39 63 40 -2.967 0.004 0.020 N5 N4 C8 C3 #3 40 39 63 63 3.049 0.004 0.020 N4 N5 C6 C1_ #11 39 40 2 1 34.871 -0.133 -0.005 N4 N5 C1_ C6 #6 39 40 1 2 -38.899 -0.166 -0.005 C6 N5 C1_ N4 #4 2 40 1 39 42.997 -0.203 -0.005 N5 C6 C7 H6 #22 40 2 2 5 0.947 0.000 0.012 N5 C6 H6 C7 #7 40 2 5 2 -1.000 0.000 0.012 C7 C6 H6 N5 #5 2 2 5 40 1.113 0.000 0.012 C6 C7 C8 C9 #9 2 2 63 4 1.960 0.002 0.020 C6 C7 C9 C8 #8 2 2 4 63 -2.327 0.002 0.020 C8 C7 C9 C6 #6 63 2 4 2 2.369 0.002 0.020 N1 C8 N4 C7 #7 66 63 39 2 -0.600 0.000 0.050 N1 C8 C7 N4 #4 66 63 2 39 0.922 0.001 0.050 N4 C8 C7 N1 #1 39 63 2 66 -0.580 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4749 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 N4 66 64 63 39 0 -0.881 0.002 0.000 7.000 0.000 N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.021 0.008 0.000 7.000 0.000 N1 C8 #8 N4 #4 C3 66 63 39 63 0 -3.115 0.012 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 66 63 39 40 0 -179.887 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.296 0.002 0.000 1.800 0.000 N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.766 0.000 0.000 1.800 0.000 C2 N1 #1 C8 #8 N4 64 66 63 39 0 2.386 0.012 0.000 7.000 0.000 C2 N1 #1 C8 #8 C7 64 66 63 2 0 -178.606 0.004 0.000 7.000 0.000 C2 C3 #3 N4 #4 N5 64 63 39 40 0 177.894 0.005 0.000 4.000 0.000 C2 C3 #3 N4 #4 C8 64 63 39 63 0 2.292 0.006 0.000 4.000 0.000 C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.908 0.002 0.000 7.000 0.000 C3 N4 #4 N5 #5 C6 63 39 40 2 0 -177.303 0.000 0.000 0.000 0.000 C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 42.646 0.000 0.000 0.000 0.000 C3 N4 #4 C8 #8 C7 63 39 63 2 0 177.509 0.008 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 63 64 5 0 179.897 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 C7 39 40 2 2 0 2.326 0.006 0.000 3.700 0.000 N4 N5 #5 C6 #6 H6 39 40 2 5 0 -176.590 0.013 0.000 3.700 0.000 N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 64.213 0.003 0.000 0.000 0.250 N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -174.628 0.005 0.000 0.000 0.250 N4 N5 #5 C1_ #11 H1_ 39 40 1 5 0 -59.135 0.000 0.000 0.000 0.250 N4 C8 #8 C7 #7 C6 39 63 2 2 1 0.747 0.000 0.000 1.800 0.000 N4 C8 #8 C7 #7 C9 39 63 2 4 1 178.277 0.002 0.000 1.800 0.000 N5 N4 #4 C3 #3 H3 40 39 63 5 0 -1.132 0.002 0.000 4.000 0.000 N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.737 0.001 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 40 2 2 63 0 -1.980 0.014 0.000 12.000 0.000 N5 C6 #6 C7 #7 C9 40 2 2 4 0 -179.555 0.001 0.000 12.000 0.000 N5 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -143.725 0.198 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 100.584 0.229 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -21.650 0.214 0.000 0.000 0.300 N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -124.773 0.197 0.000 0.000 0.200 C6 N5 #5 N4 #4 C8 2 40 39 63 0 -1.822 0.000 0.000 0.000 0.000 C6 N5 #5 C1_ #11 C2_ 2 40 1 1 0 -65.800 0.006 0.000 0.000 0.250 C6 N5 #5 C1_ #11 O1_ 2 40 1 6 0 55.359 0.004 0.000 0.000 0.250 C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 170.852 0.014 0.000 0.000 0.250 C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 138.113 1.649 0.000 3.700 0.000 C8 N1 #1 C2 #2 H2 63 66 64 5 0 178.375 0.006 0.000 7.000 0.000 C8 N4 #4 C3 #3 H3 63 39 63 5 0 -176.734 0.013 0.000 4.000 0.000 C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -141.873 0.000 0.000 0.000 0.000 C8 C7 #7 C6 #6 H6 63 2 2 5 0 176.814 0.037 0.000 12.000 0.000 C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.761 0.002 0.000 12.000 0.000 C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -40.803 1.580 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 75.857 0.292 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 153.465 0.510 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 33.056 0.443 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -85.696 -0.180 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 21.527 -0.393 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 145.109 0.659 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -97.144 0.953 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 0.296 -0.596 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -29.339 0.187 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.110 0.230 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 -34.522 0.021 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 81.960 -0.175 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 94.024 2.161 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -21.049 -0.291 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 35.248 1.186 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -85.161 1.550 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 156.087 0.244 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -21.667 0.038 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -136.740 0.007 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -171.879 0.016 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.081 0.648 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 -65.178 -0.061 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 174.002 0.001 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -82.327 0.767 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.965 1.522 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.448 0.649 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -37.965 -0.096 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 157.264 0.014 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 84.756 0.354 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 177.677 0.001 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 117.991 0.969 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -38.713 0.396 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.445 1.442 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.354 0.001 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -143.901 0.493 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.874 0.777 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.296 0.010 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.477 0.199 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 64 63 5 0 -1.201 0.003 0.000 7.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 101.026 -0.978 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -50.894 0.339 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 38.512 -0.195 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 -150.856 0.138 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -160.643 -0.070 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 58.095 -0.781 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 -62.725 -0.886 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.659 0.234 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.211 0.266 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 17.2745 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.818 9.796 39.436 -29.640 60.588 2.434 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.453 -0.039 0.209 -0.248 25.285 3.767 0.070 N5 #5 C2 #2 3.528 0.042 0.379 -0.336 -3.381 4.055 0.068 C6 #6 N1 #1 3.526 -0.003 0.262 -0.266 1.969 3.955 0.063 C6 #6 C2 #2 4.105 -0.067 0.089 -0.156 -0.308 4.193 0.068 C6 #6 C3 #3 3.517 0.153 0.578 -0.425 1.053 4.193 0.068 C7 #7 C2 #2 3.537 0.131 0.541 -0.410 0.590 4.193 0.068 C7 #7 C3 #3 3.432 0.264 0.762 -0.498 -2.373 4.193 0.068 C9 #9 N1 #1 3.330 0.108 0.482 -0.374 -20.495 3.930 0.064 C9 #9 C2 #2 4.554 -0.055 0.022 -0.076 2.740 4.174 0.068 C9 #9 C3 #3 4.720 -0.047 0.014 -0.060 -10.332 4.174 0.068 C9 #9 N4 #4 3.594 0.014 0.327 -0.313 15.580 4.073 0.069 C9 #9 N5 #5 3.655 -0.026 0.233 -0.259 -20.810 4.032 0.068 N9 #10 N1 #1 4.229 -0.050 0.016 -0.066 24.437 3.767 0.070 N9 #10 C6 #6 3.530 0.041 0.376 -0.335 1.938 4.055 0.068 N9 #10 C8 #8 3.621 -0.006 0.278 -0.284 -5.349 4.055 0.068 C1_ #11 C2 #2 4.367 -0.057 0.027 -0.085 3.768 4.075 0.067 C1_ #11 C3 #3 3.166 0.631 1.314 -0.683 -15.159 4.075 0.067 C1_ #11 C7 #7 3.581 0.021 0.329 -0.309 4.897 4.075 0.067 C1_ #11 C8 #8 3.536 0.047 0.382 -0.335 6.379 4.075 0.067 C2_ #12 C2 #2 4.660 -0.044 0.012 -0.055 1.524 4.075 0.067 C2_ #12 C3 #3 3.671 -0.018 0.244 -0.263 -7.535 4.075 0.067 C2_ #12 N4 #4 3.064 0.708 1.445 -0.738 10.371 3.961 0.070 C2_ #12 C6 #6 3.220 0.486 1.099 -0.613 -1.066 4.075 0.067 C2_ #12 C7 #7 4.011 -0.066 0.081 -0.147 2.518 4.075 0.067 C2_ #12 C8 #8 3.933 -0.063 0.104 -0.168 3.303 4.075 0.067 O2_ #13 C3 #3 4.239 -0.053 0.024 -0.077 15.880 3.936 0.063 O2_ #13 N4 #4 4.044 -0.061 0.031 -0.092 -25.547 3.799 0.070 O2_ #13 N5 #5 3.689 -0.071 0.085 -0.156 28.497 3.742 0.071 C3_ #14 N4 #4 4.165 -0.064 0.037 -0.101 10.218 3.961 0.070 C3_ #14 N5 #5 3.287 0.152 0.587 -0.434 -13.145 3.914 0.070 C3_ #14 C6 #6 3.493 0.079 0.442 -0.363 -1.312 4.075 0.067 C3_ #14 C7 #7 4.443 -0.054 0.022 -0.075 2.277 4.075 0.067 O3_ #15 C1_ #11 3.643 -0.065 0.105 -0.170 -29.767 3.771 0.068 O3_ #15 O2_ #13 2.628 1.446 2.530 -1.084 43.003 3.558 0.076 C4_ #16 N4 #4 4.583 -0.043 0.010 -0.054 9.295 3.961 0.070 C4_ #16 N5 #5 3.401 0.047 0.395 -0.349 -12.712 3.914 0.070 C4_ #16 C6 #6 3.738 -0.037 0.196 -0.233 -1.227 4.075 0.067 C4_ #16 O2_ #13 2.997 0.451 1.053 -0.603 -15.562 3.771 0.068 C5_ #17 N5 #5 4.330 -0.053 0.019 -0.072 -13.355 3.914 0.070 C5_ #17 C6 #6 4.243 -0.063 0.039 -0.102 -1.083 4.075 0.067 C5_ #17 C1_ #11 3.607 -0.037 0.204 -0.241 12.379 3.938 0.068 C5_ #17 C2_ #12 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068 C5_ #17 O3_ #15 3.237 0.077 0.444 -0.367 -14.428 3.771 0.068 O5_ #18 N5 #5 4.106 -0.056 0.021 -0.077 34.180 3.742 0.071 O5_ #18 C6 #6 3.565 -0.023 0.215 -0.239 3.123 3.936 0.063 O5_ #18 C1_ #11 3.863 -0.066 0.050 -0.116 -37.460 3.771 0.068 O5_ #18 C2_ #12 4.071 -0.057 0.025 -0.082 -15.342 3.771 0.068 O5_ #18 C3_ #14 2.937 0.620 1.306 -0.686 -15.873 3.771 0.068 O5_ #18 O3_ #15 3.834 -0.064 0.029 -0.093 39.533 3.558 0.076 O1_ #19 C3 #3 4.512 -0.041 0.011 -0.051 12.295 3.936 0.063 O1_ #19 N4 #4 3.643 -0.065 0.119 -0.183 -17.496 3.799 0.070 O1_ #19 C6 #6 2.988 0.830 1.577 -0.747 2.296 3.936 0.063 O1_ #19 C7 #7 4.285 -0.051 0.021 -0.072 -4.718 3.936 0.063 O1_ #19 O2_ #13 3.204 -0.020 0.282 -0.302 29.145 3.558 0.076 O1_ #19 O3_ #15 3.616 -0.075 0.062 -0.137 25.872 3.558 0.076 O1_ #19 O5_ #18 2.920 0.281 0.832 -0.551 31.932 3.558 0.076 H2 #20 N4 #4 3.208 0.005 0.133 -0.128 5.311 3.633 0.028 H2 #20 C8 #8 3.151 0.070 0.234 -0.164 1.651 3.793 0.025 H3 #21 N1 #1 3.356 -0.034 0.035 -0.069 -6.200 3.368 0.034 H3 #21 N5 #5 2.975 0.075 0.267 -0.192 -7.770 3.563 0.030 H3 #21 C8 #8 3.251 0.029 0.163 -0.134 1.602 3.793 0.025 H3 #21 C1_ #11 3.179 0.005 0.131 -0.126 10.014 3.599 0.028 H3 #21 C2_ #12 3.754 -0.026 0.016 -0.043 3.667 3.599 0.028 H3 #21 H2 #20 2.778 -0.017 0.050 -0.067 1.982 2.970 0.022 H6 #22 N4 #4 3.195 0.008 0.140 -0.131 5.333 3.633 0.028 H6 #22 C8 #8 3.279 0.021 0.148 -0.127 1.588 3.793 0.025 H6 #22 C9 #9 2.869 0.313 0.603 -0.291 6.298 3.763 0.025 H6 #22 N9 #10 3.724 -0.028 0.017 -0.044 -7.352 3.563 0.030 H6 #22 C1_ #11 2.874 0.172 0.414 -0.242 8.294 3.599 0.028 H6 #22 C2_ #12 3.527 -0.028 0.036 -0.064 3.899 3.599 0.028 H6 #22 C3_ #14 3.341 -0.020 0.072 -0.091 4.113 3.599 0.028 H6 #22 C4_ #16 3.354 -0.021 0.068 -0.089 4.098 3.599 0.028 H6 #22 C5_ #17 3.489 -0.027 0.042 -0.069 3.941 3.599 0.028 H6 #22 O5_ #18 2.612 0.283 0.621 -0.338 -12.725 3.325 0.035 H6 #22 O1_ #19 2.792 0.077 0.297 -0.220 -9.815 3.325 0.035 H1_ #23 C3 #3 2.985 0.192 0.424 -0.232 0.000 3.793 0.025 H1_ #23 N4 #4 2.687 0.529 0.928 -0.399 0.000 3.633 0.028 H1_ #23 C6 #6 3.405 -0.005 0.094 -0.099 0.000 3.793 0.025 H1_ #23 C8 #8 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025 H1_ #23 O2_ #13 2.509 0.505 0.942 -0.437 0.000 3.325 0.035 H1_ #23 C3_ #14 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H1_ #23 C4_ #16 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H1_ #23 H3 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H2_ #24 C2 #2 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025 H2_ #24 C3 #3 3.318 0.011 0.128 -0.117 0.000 3.793 0.025 H2_ #24 N4 #4 2.767 0.359 0.690 -0.331 0.000 3.633 0.028 H2_ #24 N5 #5 2.665 0.479 0.868 -0.389 0.000 3.563 0.030 H2_ #24 C6 #6 3.176 0.058 0.214 -0.156 0.000 3.793 0.025 H2_ #24 C7 #7 3.600 -0.022 0.047 -0.069 0.000 3.793 0.025 H2_ #24 C8 #8 3.370 0.000 0.107 -0.106 0.000 3.793 0.025 H2_ #24 O3_ #15 2.911 0.015 0.183 -0.168 0.000 3.325 0.035 H2_ #24 C4_ #16 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H2_ #24 O1_ #19 3.322 -0.035 0.036 -0.071 0.000 3.325 0.035 H2_ #24 H1_ #23 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022 H21 #25 C3 #3 3.713 -0.025 0.010 -0.035 -10.647 3.403 0.031 H21 #25 C1_ #11 2.755 0.070 0.274 -0.204 23.057 3.276 0.033 H21 #25 C3_ #14 3.237 -0.033 0.038 -0.071 8.485 3.276 0.033 H21 #25 H1_ #23 2.518 -0.006 0.077 -0.083 0.000 2.792 0.021 H21 #25 H2_ #24 2.223 0.136 0.322 -0.185 0.000 2.792 0.021 H3_ #26 N5 #5 3.267 -0.016 0.088 -0.105 0.000 3.563 0.030 H3_ #26 C6 #6 3.023 0.156 0.370 -0.214 0.000 3.793 0.025 H3_ #26 C7 #7 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025 H3_ #26 C1_ #11 2.839 0.211 0.472 -0.261 0.000 3.599 0.028 H3_ #26 O2_ #13 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035 H3_ #26 C5_ #17 2.687 0.465 0.838 -0.373 0.000 3.599 0.028 H3_ #26 O5_ #18 2.512 0.498 0.931 -0.433 0.000 3.325 0.035 H3_ #26 O1_ #19 2.842 0.046 0.242 -0.196 0.000 3.325 0.035 H3_ #26 H6 #22 2.759 -0.015 0.055 -0.070 0.000 2.970 0.022 H3_ #26 H2_ #24 2.401 0.107 0.279 -0.172 0.000 2.970 0.022 H31 #27 C2_ #12 2.371 0.802 1.337 -0.535 11.522 3.276 0.033 H31 #27 O2_ #13 2.005 0.085 0.231 -0.146 -43.946 2.469 0.019 H31 #27 C4_ #16 2.789 0.049 0.238 -0.188 9.826 3.276 0.033 H31 #27 H2_ #24 2.895 -0.020 0.013 -0.033 0.000 2.792 0.021 H31 #27 H3_ #26 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H4_ #28 C1_ #11 2.872 0.174 0.416 -0.243 0.000 3.599 0.028 H4_ #28 C2_ #12 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H4_ #28 O2_ #13 2.874 0.030 0.213 -0.182 0.000 3.325 0.035 H4_ #28 O3_ #15 2.586 0.331 0.691 -0.360 0.000 3.325 0.035 H4_ #28 O5_ #18 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H4_ #28 H3_ #26 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H4_ #28 H31 #27 2.615 -0.017 0.048 -0.065 0.000 2.792 0.021 H51_ #29 C3_ #14 2.855 0.192 0.444 -0.252 0.000 3.599 0.028 H51_ #29 O3_ #15 3.045 -0.019 0.106 -0.125 0.000 3.325 0.035 H51_ #29 O1_ #19 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035 H51_ #29 H3_ #26 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H51_ #29 H4_ #28 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H52_ #30 C3_ #14 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H52_ #30 O1_ #19 2.655 0.217 0.521 -0.304 0.000 3.325 0.035 H52_ #30 H4_ #28 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5_ #31 C4_ #16 3.267 -0.033 0.034 -0.067 8.411 3.276 0.033 H5_ #31 H51_ #29 2.280 0.086 0.243 -0.157 0.000 2.792 0.021 H5_ #31 H52_ #30 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BUYTOE10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 2 C3 #3 2 N4 #4 39 N5 #5 65 C6 #6 64 C7 #7 64 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C C2 #2 C=C C3 #3 C=C N4 #4 NPYL N5 #5 N5A C6 #6 C5B C7 #7 C5B C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.553 C2 #2 -0.050 C3 #3 -0.181 N4 #4 0.601 N5 #5 -0.707 C6 #6 0.139 C7 #7 0.019 C8 #8 -0.068 C9 #9 0.538 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 144.89777 Bond Stretching 2.63623 Angle Bending 45.95868 Out-of-Plane Bending -0.02967 Stretch-Bend -1.34535 Bond Torsion Rotatable Bonds 2.74417 Ring Bonds 10.22003 Total Torsion 12.96419 Nonbonded vdW Repulsion 38.70598 vdW Attraction -29.71877 Net vdW 8.98722 Electrostatic 75.72648 RMS gradient = 1.67E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 40 2 0 1.403 1.370 0.033 0.439 6.110 N1 #1 C8 #8 40 63 0 1.369 1.348 0.021 0.201 6.733 N1 #1 C1_ #11 40 1 0 1.454 1.446 0.008 0.022 4.922 C2 #2 C3 #3 2 2 0 1.349 1.333 0.016 0.164 9.505 C2 #2 H2 #20 2 5 0 1.080 1.083 -0.003 0.002 5.170 C3 #3 N4 #4 2 39 1 1.385 1.368 0.017 0.126 6.164 C3 #3 H3 #21 2 5 0 1.075 1.083 -0.008 0.027 5.170 N4 #4 N5 #5 39 65 0 1.344 1.339 0.005 0.009 5.513 N4 #4 C8 #8 39 63 0 1.382 1.364 0.018 0.137 6.301 N5 #5 C6 #6 65 64 0 1.344 1.335 0.009 0.052 8.258 C6 #6 C7 #7 64 64 0 1.417 1.418 -0.001 0.000 4.313 C6 #6 H6 #22 64 5 0 1.083 1.080 0.003 0.005 5.506 C7 #7 C8 #8 64 63 0 1.364 1.377 -0.013 0.089 7.118 C7 #7 C9 #9 64 4 1 1.419 1.422 -0.003 0.003 5.492 C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582 C1_ #11 C2_ #12 1 1 0 1.539 1.508 0.031 0.282 4.258 C1_ #11 O1_ #19 1 6 0 1.444 1.418 0.026 0.237 5.047 C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C2_ #12 O2_ #13 1 6 0 1.426 1.418 0.008 0.023 5.047 C2_ #12 C3_ #14 1 1 0 1.517 1.508 0.009 0.024 4.258 C2_ #12 H2_ #24 1 5 0 1.096 1.093 0.003 0.003 4.766 O2_ #13 H21 #25 6 21 0 0.981 0.972 0.009 0.045 7.794 C3_ #14 O3_ #15 1 6 0 1.438 1.418 0.020 0.140 5.047 C3_ #14 C4_ #16 1 1 0 1.524 1.508 0.016 0.074 4.258 C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766 O3_ #15 H31 #27 6 21 0 0.975 0.972 0.003 0.005 7.794 C4_ #16 C5_ #17 1 1 0 1.530 1.508 0.022 0.145 4.258 C4_ #16 O1_ #19 1 6 0 1.449 1.418 0.031 0.329 5.047 C4_ #16 H4_ #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C5_ #17 O5_ #18 1 6 0 1.426 1.418 0.008 0.024 5.047 C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C5_ #17 H52_ #30 1 5 0 1.094 1.093 0.001 0.000 4.766 O5_ #18 H5_ #31 6 21 0 0.978 0.972 0.006 0.018 7.794 TOTAL BOND STRAIN ENERGY = 2.6362 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 2 40 63 0 107.144 120.447 -13.303 4.274 1.008 C2 N1 #1 C1_ 2 40 1 0 128.332 118.873 9.459 1.828 0.998 C8 N1 #1 C1_ 63 40 1 0 123.515 114.473 9.042 1.820 1.084 N1 C2 #2 C3 40 2 2 0 109.508 126.830 -17.322 5.699 0.773 N1 C2 #2 H2 40 2 5 0 121.079 112.322 8.757 0.896 0.568 C3 C2 #2 H2 2 2 5 0 129.413 121.004 8.409 0.781 0.535 C2 C3 #3 N4 2 2 39 1 106.707 122.360 -15.653 5.815 0.976 C2 C3 #3 H3 2 2 5 0 131.150 121.004 10.146 1.122 0.535 N4 C3 #3 H3 39 2 5 1 122.139 115.724 6.415 0.564 0.655 C3 N4 #4 N5 2 39 65 1 137.749 133.220 4.529 0.392 0.900 C3 N4 #4 C8 2 39 63 1 109.318 130.275 -20.957 9.470 0.858 N5 N4 #4 C8 65 39 63 0 112.928 112.087 0.841 0.020 1.284 N4 N5 #5 C6 39 65 64 0 102.931 101.550 1.381 0.072 1.738 N5 C6 #6 C7 65 64 64 0 113.503 113.570 -0.067 0.000 0.916 N5 C6 #6 H6 65 64 5 0 118.438 118.412 0.026 0.000 0.664 C7 C6 #6 H6 64 64 5 0 128.059 127.405 0.654 0.005 0.546 C6 C7 #7 C8 64 64 63 0 103.413 108.239 -4.826 0.457 0.866 C6 C7 #7 C9 64 64 4 1 128.237 126.131 2.106 0.077 0.804 C8 C7 #7 C9 63 64 4 1 128.345 123.889 4.456 0.356 0.845 N1 C8 #8 N4 40 63 39 0 107.308 119.261 -11.953 3.773 1.112 N1 C8 #8 C7 40 63 64 0 145.466 130.865 14.601 3.546 0.845 N4 C8 #8 C7 39 63 64 0 107.225 107.255 -0.030 0.000 0.813 C7 C9 #9 N9 64 4 42 1 178.938 180.000 -1.062 0.012 0.473 N1 C1_ #11 C2_ 40 1 1 0 111.780 108.678 3.102 0.233 1.130 N1 C1_ #11 O1_ 40 1 6 0 110.480 110.779 -0.299 0.003 1.371 N1 C1_ #11 H1_ 40 1 5 0 109.788 109.870 -0.082 0.000 0.719 C2_ C1_ #11 O1_ 1 1 6 0 106.662 108.133 -1.471 0.048 0.992 C2_ C1_ #11 H1_ 1 1 5 0 110.996 110.549 0.447 0.003 0.636 O1_ C1_ #11 H1_ 6 1 5 0 106.987 108.577 -1.590 0.044 0.781 C1_ C2_ #12 O2_ 1 1 6 0 114.556 108.133 6.423 0.857 0.992 C1_ C2_ #12 C3_ 1 1 1 0 101.146 109.608 -8.462 1.415 0.851 C1_ C2_ #12 H2_ 1 1 5 0 110.941 110.549 0.392 0.002 0.636 O2_ C2_ #12 C3_ 6 1 1 0 111.485 108.133 3.353 0.239 0.992 O2_ C2_ #12 H2_ 6 1 5 0 108.181 108.577 -0.396 0.003 0.781 C3_ C2_ #12 H2_ 1 1 5 0 110.420 110.549 -0.129 0.000 0.636 C2_ O2_ #13 H21 1 6 21 0 105.817 106.503 -0.686 0.008 0.793 C2_ C3_ #14 O3_ 1 1 6 0 107.681 108.133 -0.452 0.004 0.992 C2_ C3_ #14 C4_ 1 1 1 0 102.271 109.608 -7.337 1.056 0.851 C2_ C3_ #14 H3_ 1 1 5 0 113.448 110.549 2.899 0.115 0.636 O3_ C3_ #14 C4_ 6 1 1 0 110.904 108.133 2.771 0.164 0.992 O3_ C3_ #14 H3_ 6 1 5 0 107.581 108.577 -0.996 0.017 0.781 C4_ C3_ #14 H3_ 1 1 5 0 114.754 110.549 4.205 0.239 0.636 C3_ O3_ #15 H31 1 6 21 0 107.880 106.503 1.377 0.033 0.793 C3_ C4_ #16 C5_ 1 1 1 0 112.955 109.608 3.347 0.204 0.851 C3_ C4_ #16 O1_ 1 1 6 0 107.066 108.133 -1.067 0.025 0.992 C3_ C4_ #16 H4_ 1 1 5 0 112.250 110.549 1.701 0.040 0.636 C5_ C4_ #16 O1_ 1 1 6 0 107.373 108.133 -0.760 0.013 0.992 C5_ C4_ #16 H4_ 1 1 5 0 110.123 110.549 -0.426 0.003 0.636 O1_ C4_ #16 H4_ 6 1 5 0 106.709 108.577 -1.868 0.061 0.781 C4_ C5_ #17 O5_ 1 1 6 0 109.529 108.133 1.396 0.042 0.992 C4_ C5_ #17 H51_ 1 1 5 0 111.879 110.549 1.330 0.024 0.636 C4_ C5_ #17 H52_ 1 1 5 0 111.159 110.549 0.610 0.005 0.636 O5_ C5_ #17 H51_ 6 1 5 0 107.159 108.577 -1.418 0.035 0.781 O5_ C5_ #17 H52_ 6 1 5 0 108.124 108.577 -0.453 0.004 0.781 H51_ C5_ #17 H52_ 5 1 5 0 108.841 108.836 0.005 0.000 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.331 106.503 -0.172 0.001 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.179 106.926 1.253 0.041 1.197 TOTAL ANGLE STRAIN ENERGY = 45.9587 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 2 40 63 0 107.144 -13.303 0.033 -0.327 0.300 C8 N1 #1 C2 63 40 2 0 107.144 -13.303 0.021 -0.209 0.300 C2 N1 #1 C1_ 2 40 1 0 128.332 9.459 0.033 0.233 0.300 C1_ N1 #1 C2 1 40 2 0 128.332 9.459 0.008 0.056 0.300 C8 N1 #1 C1_ 63 40 1 0 123.515 9.042 0.021 0.142 0.300 C1_ N1 #1 C8 1 40 63 0 123.515 9.042 0.008 0.054 0.300 N1 C2 #2 C3 40 2 2 0 109.508 -17.322 0.033 -0.554 0.390 C3 C2 #2 N1 2 2 40 0 109.508 -17.322 0.016 -0.198 0.289 N1 C2 #2 H2 40 2 5 0 121.079 8.757 0.033 0.332 0.463 H2 C2 #2 N1 5 2 40 0 121.079 8.757 -0.003 -0.004 0.070 C3 C2 #2 H2 2 2 5 0 129.413 8.409 0.016 0.069 0.207 H2 C2 #2 C3 5 2 2 0 129.413 8.409 -0.003 -0.009 0.157 C2 C3 #3 N4 2 2 39 2 106.707 -15.653 0.016 -0.185 0.300 N4 C3 #3 C2 39 2 2 2 106.707 -15.653 0.017 -0.202 0.300 C2 C3 #3 H3 2 2 5 0 131.150 10.146 0.016 0.083 0.207 H3 C3 #3 C2 5 2 2 0 131.150 10.146 -0.008 -0.034 0.157 N4 C3 #3 H3 39 2 5 2 122.139 6.415 0.017 0.083 0.300 H3 C3 #3 N4 5 2 39 2 122.139 6.415 -0.008 -0.014 0.100 C3 N4 #4 N5 2 39 65 1 137.749 4.529 0.017 0.059 0.300 N5 N4 #4 C3 65 39 2 1 137.749 4.529 0.005 0.016 0.300 C3 N4 #4 C8 2 39 63 1 109.318 -20.957 0.017 -0.271 0.300 C8 N4 #4 C3 63 39 2 1 109.318 -20.957 0.018 -0.279 0.300 N5 N4 #4 C8 65 39 63 0 112.928 0.841 0.005 0.005 0.506 C8 N4 #4 N5 63 39 65 0 112.928 0.841 0.018 0.028 0.741 N4 N5 #5 C6 39 65 64 0 102.931 1.381 0.005 0.009 0.528 C6 N5 #5 N4 64 65 39 0 102.931 1.381 0.009 0.021 0.644 N5 C6 #6 C7 65 64 64 0 113.503 -0.067 0.009 -0.001 0.403 C7 C6 #6 N5 64 64 65 0 113.503 -0.067 -0.001 0.000 0.079 N5 C6 #6 H6 65 64 5 0 118.438 0.026 0.009 0.000 0.436 H6 C6 #6 N5 5 64 65 0 118.438 0.026 0.003 0.000 0.051 C7 C6 #6 H6 64 64 5 0 128.059 0.654 -0.001 0.000 0.369 H6 C6 #6 C7 5 64 64 0 128.059 0.654 0.003 0.000 0.085 C6 C7 #7 C8 64 64 63 0 103.413 -4.826 -0.001 0.000 0.030 C8 C7 #7 C6 63 64 64 0 103.413 -4.826 -0.013 0.032 0.206 C6 C7 #7 C9 64 64 4 1 128.237 2.106 -0.001 -0.001 0.300 C9 C7 #7 C6 4 64 64 1 128.237 2.106 -0.003 -0.005 0.300 C8 C7 #7 C9 63 64 4 1 128.345 4.456 -0.013 -0.044 0.300 C9 C7 #7 C8 4 64 63 1 128.345 4.456 -0.003 -0.010 0.300 N1 C8 #8 N4 40 63 39 0 107.308 -11.953 0.021 -0.187 0.300 N4 C8 #8 N1 39 63 40 0 107.308 -11.953 0.018 -0.159 0.300 N1 C8 #8 C7 40 63 64 0 145.466 14.601 0.021 0.229 0.300 C7 C8 #8 N1 64 63 40 0 145.466 14.601 -0.013 -0.143 0.300 N4 C8 #8 C7 39 63 64 0 107.225 -0.030 0.018 -0.001 0.422 C7 C8 #8 N4 64 63 39 0 107.225 -0.030 -0.013 0.000 0.409 N1 C1_ #11 C2_ 40 1 1 0 111.780 3.102 0.008 0.018 0.300 C2_ C1_ #11 N1 1 1 40 0 111.780 3.102 0.031 0.073 0.300 N1 C1_ #11 O1_ 40 1 6 0 110.480 -0.299 0.008 -0.002 0.300 O1_ C1_ #11 N1 6 1 40 0 110.480 -0.299 0.026 -0.006 0.300 N1 C1_ #11 H1_ 40 1 5 0 109.788 -0.082 0.008 -0.001 0.335 H1_ C1_ #11 N1 5 1 40 0 109.788 -0.082 0.004 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 106.662 -1.471 0.031 -0.020 0.173 O1_ C1_ #11 C2_ 6 1 1 0 106.662 -1.471 0.026 -0.040 0.417 C2_ C1_ #11 H1_ 1 1 5 0 110.996 0.447 0.031 0.008 0.227 H1_ C1_ #11 C2_ 5 1 1 0 110.996 0.447 0.004 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 106.987 -1.590 0.026 -0.046 0.436 H1_ C1_ #11 O1_ 5 1 6 0 106.987 -1.590 0.004 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 114.556 6.423 0.031 0.087 0.173 O2_ C2_ #12 C1_ 6 1 1 0 114.556 6.423 0.008 0.055 0.417 C1_ C2_ #12 C3_ 1 1 1 0 101.146 -8.462 0.031 -0.137 0.206 C3_ C2_ #12 C1_ 1 1 1 0 101.146 -8.462 0.009 -0.039 0.206 C1_ C2_ #12 H2_ 1 1 5 0 110.941 0.392 0.031 0.007 0.227 H2_ C2_ #12 C1_ 5 1 1 0 110.941 0.392 0.003 0.000 0.070 O2_ C2_ #12 C3_ 6 1 1 0 111.485 3.353 0.008 0.028 0.417 C3_ C2_ #12 O2_ 1 1 6 0 111.485 3.353 0.009 0.013 0.173 O2_ C2_ #12 H2_ 6 1 5 0 108.181 -0.396 0.008 -0.004 0.436 H2_ C2_ #12 O2_ 5 1 6 0 108.181 -0.396 0.003 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 110.420 -0.129 0.009 -0.001 0.227 H2_ C2_ #12 C3_ 5 1 1 0 110.420 -0.129 0.003 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 105.817 -0.686 0.008 -0.004 0.256 H21 O2_ #13 C2_ 21 6 1 0 105.817 -0.686 0.009 -0.002 0.143 C2_ C3_ #14 O3_ 1 1 6 0 107.681 -0.452 0.009 -0.002 0.173 O3_ C3_ #14 C2_ 6 1 1 0 107.681 -0.452 0.020 -0.009 0.417 C2_ C3_ #14 C4_ 1 1 1 0 102.271 -7.337 0.009 -0.034 0.206 C4_ C3_ #14 C2_ 1 1 1 0 102.271 -7.337 0.016 -0.060 0.206 C2_ C3_ #14 H3_ 1 1 5 0 113.448 2.899 0.009 0.015 0.227 H3_ C3_ #14 C2_ 5 1 1 0 113.448 2.899 0.001 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 110.904 2.771 0.020 0.058 0.417 C4_ C3_ #14 O3_ 1 1 6 0 110.904 2.771 0.016 0.019 0.173 O3_ C3_ #14 H3_ 6 1 5 0 107.581 -0.996 0.020 -0.022 0.436 H3_ C3_ #14 O3_ 5 1 6 0 107.581 -0.996 0.001 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 114.754 4.205 0.016 0.038 0.227 H3_ C3_ #14 C4_ 5 1 1 0 114.754 4.205 0.001 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 107.880 1.377 0.020 0.018 0.256 H31 O3_ #15 C3_ 21 6 1 0 107.880 1.377 0.003 0.002 0.143 C3_ C4_ #16 C5_ 1 1 1 0 112.955 3.347 0.016 0.027 0.206 C5_ C4_ #16 C3_ 1 1 1 0 112.955 3.347 0.022 0.039 0.206 C3_ C4_ #16 O1_ 1 1 6 0 107.066 -1.067 0.016 -0.007 0.173 O1_ C4_ #16 C3_ 6 1 1 0 107.066 -1.067 0.031 -0.035 0.417 C3_ C4_ #16 H4_ 1 1 5 0 112.250 1.701 0.016 0.015 0.227 H4_ C4_ #16 C3_ 5 1 1 0 112.250 1.701 0.002 0.001 0.070 C5_ C4_ #16 O1_ 1 1 6 0 107.373 -0.760 0.022 -0.007 0.173 O1_ C4_ #16 C5_ 6 1 1 0 107.373 -0.760 0.031 -0.025 0.417 C5_ C4_ #16 H4_ 1 1 5 0 110.123 -0.426 0.022 -0.005 0.227 H4_ C4_ #16 C5_ 5 1 1 0 110.123 -0.426 0.002 0.000 0.070 O1_ C4_ #16 H4_ 6 1 5 0 106.709 -1.868 0.031 -0.064 0.436 H4_ C4_ #16 O1_ 5 1 6 0 106.709 -1.868 0.002 0.000 0.013 C4_ C5_ #17 O5_ 1 1 6 0 109.529 1.396 0.022 0.014 0.173 O5_ C5_ #17 C4_ 6 1 1 0 109.529 1.396 0.008 0.012 0.417 C4_ C5_ #17 H51_ 1 1 5 0 111.879 1.330 0.022 0.017 0.227 H51_ C5_ #17 C4_ 5 1 1 0 111.879 1.330 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 111.159 0.610 0.022 0.008 0.227 H52_ C5_ #17 C4_ 5 1 1 0 111.159 0.610 0.001 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 107.159 -1.418 0.008 -0.013 0.436 H51_ C5_ #17 O5_ 5 1 6 0 107.159 -1.418 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 108.124 -0.453 0.008 -0.004 0.436 H52_ C5_ #17 O5_ 5 1 6 0 108.124 -0.453 0.001 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 108.841 0.005 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 108.841 0.005 0.001 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.331 -0.172 0.008 -0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.331 -0.172 0.006 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.179 1.253 0.026 0.025 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.179 1.253 0.031 0.030 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3454 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 C1_ #11 2 40 63 1 -8.862 -0.009 -0.005 C2 N1 C1_ C8 #8 2 40 1 63 10.817 -0.013 -0.005 C8 N1 C1_ C2 #2 63 40 1 2 -10.170 -0.011 -0.005 N1 C2 C3 H2 #20 40 2 2 5 -0.101 0.000 0.012 N1 C2 H2 C3 #3 40 2 5 2 0.111 0.000 0.012 C3 C2 H2 N1 #1 2 2 5 40 -0.123 0.000 0.012 C2 C3 N4 H3 #21 2 2 39 5 0.543 0.000 0.020 C2 C3 H3 N4 #4 2 2 5 39 -0.690 0.000 0.020 N4 C3 H3 C2 #2 39 2 5 2 0.614 0.000 0.020 C3 N4 N5 C8 #8 2 39 65 63 -0.936 0.000 0.020 C3 N4 C8 N5 #5 2 39 63 65 0.667 0.000 0.020 N5 N4 C8 C3 #3 65 39 63 2 -0.683 0.000 0.020 N5 C6 C7 H6 #22 65 64 64 5 -0.141 0.000 0.052 N5 C6 H6 C7 #7 65 64 5 64 0.147 0.000 0.052 C7 C6 H6 N5 #5 64 64 5 65 -0.164 0.000 0.052 C6 C7 C8 C9 #9 64 64 63 4 -0.616 0.000 0.040 C6 C7 C9 C8 #8 64 64 4 63 0.763 0.001 0.040 C8 C7 C9 C6 #6 63 64 4 64 -0.764 0.001 0.040 N1 C8 N4 C7 #7 40 63 39 64 -0.263 0.000 0.050 N1 C8 C7 N4 #4 40 63 64 39 0.443 0.000 0.050 N4 C8 C7 N1 #1 39 63 64 40 -0.263 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0297 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 N4 40 2 2 39 0 -0.845 0.003 0.000 12.000 0.000 N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.876 0.000 0.000 12.000 0.000 N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.662 0.001 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.938 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.647 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.138 0.003 0.000 7.000 0.000 N1 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -86.236 0.121 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 153.734 0.121 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.595 0.099 0.000 0.000 0.300 N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -136.306 0.166 0.000 0.000 0.200 C2 N1 #1 C8 #8 N4 2 40 63 39 0 -1.152 0.001 0.000 3.600 0.000 C2 N1 #1 C8 #8 C7 2 40 63 64 0 178.385 0.003 0.000 3.600 0.000 C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -86.905 0.105 0.000 0.000 0.250 C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 31.704 0.114 0.000 0.000 0.250 C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 149.466 0.128 0.000 0.000 0.250 C2 C3 #3 N4 #4 N5 2 2 39 65 1 -178.889 0.002 0.000 6.000 0.000 C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.119 0.000 0.000 6.000 0.000 C3 C2 #2 N1 #1 C8 2 2 40 63 0 1.263 0.002 0.000 3.700 0.000 C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 169.937 0.113 0.000 3.700 0.000 C3 N4 #4 N5 #5 C6 2 39 65 64 0 178.772 0.002 0.000 4.000 0.000 C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.063 0.001 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.286 0.002 0.000 12.000 0.000 N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.138 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.978 0.000 0.000 7.000 0.000 N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -170.503 0.098 0.000 3.600 0.000 N4 C8 #8 C7 #7 C6 39 63 64 64 0 -0.111 0.000 0.000 7.000 0.000 N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.325 0.001 0.000 7.000 0.000 N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.470 0.000 0.000 6.000 0.000 N5 N4 #4 C8 #8 C7 65 39 63 64 0 0.213 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.017 0.000 0.000 7.000 0.000 N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.198 0.001 0.000 7.000 0.000 C6 N5 #5 N4 #4 C8 64 65 39 63 0 -0.212 0.000 0.000 4.000 0.000 C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 9.033 0.089 0.000 3.600 0.000 C8 N1 #1 C2 #2 H2 63 40 2 5 0 -178.854 0.001 0.000 3.700 0.000 C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 80.086 0.063 0.000 0.000 0.250 C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -161.305 0.055 0.000 0.000 0.250 C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -43.543 0.044 0.000 0.000 0.250 C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.478 0.000 0.000 6.000 0.000 C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.838 0.000 0.000 7.000 0.000 C9 C7 #7 C6 #6 H6 4 64 64 5 0 -0.623 0.001 0.000 7.000 0.000 C1_ N1 #1 C2 #2 H2 1 40 2 5 0 -10.181 0.116 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -75.049 0.287 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 79.643 1.410 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 -37.267 0.283 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.422 0.010 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.806 -0.551 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.763 1.157 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.184 0.818 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.623 -0.497 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.399 0.001 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.689 0.879 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.296 0.027 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.075 0.017 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.908 0.720 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.709 -0.115 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 -42.550 1.180 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -159.460 0.320 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 76.386 0.657 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 32.878 0.023 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.321 -0.178 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.046 0.172 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.896 0.000 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.434 -0.013 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.476 0.000 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.838 0.131 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 157.742 0.371 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -84.273 1.946 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.506 -0.172 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.252 -0.171 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.265 0.238 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 -44.123 0.170 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 104.225 0.993 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 35.590 0.460 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 62.299 1.397 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.516 0.180 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.261 0.800 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.575 0.292 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.371 0.238 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 -178.281 0.001 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.006 0.000 0.000 12.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.539 -0.079 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.642 0.068 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.902 -0.370 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.978 0.249 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.647 -1.089 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -172.186 -0.011 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 65.903 -0.948 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 77.433 0.167 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -165.393 0.040 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 12.9642 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 87.458 8.987 38.706 -29.719 75.726 2.744 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.438 0.011 0.334 -0.323 27.913 3.890 0.072 N5 #5 C2 #2 3.532 0.040 0.373 -0.333 2.457 4.055 0.068 C6 #6 N1 #1 3.549 0.029 0.353 -0.323 -5.312 4.055 0.068 C6 #6 C2 #2 4.126 -0.067 0.083 -0.151 -0.552 4.193 0.068 C6 #6 C3 #3 3.486 0.189 0.639 -0.450 -1.769 4.193 0.068 C7 #7 C2 #2 3.593 0.081 0.452 -0.370 -0.065 4.193 0.068 C7 #7 C3 #3 3.442 0.249 0.738 -0.489 -0.245 4.193 0.068 C9 #9 N1 #1 3.389 0.146 0.569 -0.423 -21.555 4.032 0.068 C9 #9 C2 #2 4.632 -0.051 0.017 -0.068 -1.908 4.174 0.068 C9 #9 C3 #3 4.740 -0.046 0.013 -0.059 -6.752 4.174 0.068 C9 #9 N4 #4 3.600 0.011 0.320 -0.310 22.053 4.073 0.069 C9 #9 N5 #5 3.678 -0.033 0.216 -0.249 -25.407 4.032 0.068 N9 #10 N1 #1 4.275 -0.057 0.021 -0.078 23.658 3.890 0.072 N9 #10 C6 #6 3.633 -0.011 0.267 -0.278 -5.229 4.055 0.068 N9 #10 C8 #8 3.588 0.009 0.310 -0.302 2.578 4.055 0.068 C1_ #11 C3 #3 3.655 -0.013 0.258 -0.270 -7.897 4.075 0.067 C1_ #11 N4 #4 3.610 -0.033 0.223 -0.256 26.527 3.961 0.070 C1_ #11 C6 #6 4.563 -0.048 0.015 -0.063 6.486 4.075 0.067 C1_ #11 C7 #7 3.328 0.271 0.767 -0.496 0.909 4.075 0.067 C1_ #11 C9 #9 3.538 0.034 0.358 -0.324 32.324 4.053 0.067 C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.056 3.914 0.070 C2_ #12 C2 #2 3.386 0.188 0.631 -0.443 -1.015 4.075 0.067 C2_ #12 C3 #3 4.369 -0.057 0.027 -0.084 -3.809 4.075 0.067 C2_ #12 N4 #4 4.294 -0.058 0.025 -0.082 12.856 3.961 0.070 C2_ #12 C7 #7 3.881 -0.060 0.123 -0.183 0.449 4.075 0.067 C2_ #12 C8 #8 3.243 0.432 1.018 -0.586 -1.432 4.075 0.067 C2_ #12 C9 #9 3.938 -0.065 0.096 -0.161 12.546 4.053 0.067 C2_ #12 N9 #10 4.347 -0.052 0.018 -0.070 -11.779 3.914 0.070 O2_ #13 N1 #1 3.227 0.067 0.440 -0.373 28.587 3.742 0.071 O2_ #13 C2 #2 4.330 -0.049 0.018 -0.067 2.577 3.936 0.063 O2_ #13 C7 #7 3.570 -0.025 0.212 -0.237 -1.185 3.936 0.063 O2_ #13 C8 #8 3.444 0.028 0.327 -0.299 4.369 3.936 0.063 O2_ #13 C9 #9 3.274 0.149 0.552 -0.403 -36.560 3.909 0.064 O2_ #13 N9 #10 3.481 -0.051 0.177 -0.228 35.629 3.742 0.071 C3_ #14 N1 #1 3.643 -0.051 0.173 -0.223 -10.446 3.914 0.070 C3_ #14 C2 #2 4.417 -0.055 0.023 -0.078 -1.041 4.075 0.067 C3_ #14 C8 #8 4.609 -0.046 0.013 -0.059 -1.349 4.075 0.067 O3_ #15 N1 #1 4.332 -0.044 0.010 -0.054 28.499 3.742 0.071 O3_ #15 C1_ #11 2.912 0.704 1.429 -0.725 -37.108 3.771 0.068 O3_ #15 O2_ #13 2.663 1.223 2.219 -0.996 42.453 3.558 0.076 C4_ #16 N1 #1 3.499 -0.008 0.282 -0.290 -10.867 3.914 0.070 C4_ #16 C2 #2 3.968 -0.065 0.093 -0.158 -1.157 4.075 0.067 C4_ #16 O2_ #13 3.642 -0.065 0.106 -0.171 -12.844 3.771 0.068 C5_ #17 N1 #1 4.056 -0.066 0.044 -0.111 -12.526 3.914 0.070 C5_ #17 C2 #2 4.018 -0.066 0.080 -0.146 -1.143 4.075 0.067 C5_ #17 C1_ #11 3.325 0.128 0.536 -0.407 13.412 3.938 0.068 C5_ #17 C2_ #12 3.160 0.383 0.949 -0.566 6.084 3.938 0.068 C5_ #17 O3_ #15 3.772 -0.068 0.068 -0.135 -12.406 3.771 0.068 O5_ #18 C2 #2 4.289 -0.051 0.021 -0.071 2.602 3.936 0.063 O5_ #18 C1_ #11 4.063 -0.057 0.026 -0.083 -35.634 3.771 0.068 O5_ #18 C2_ #12 4.330 -0.044 0.011 -0.055 -14.435 3.771 0.068 O5_ #18 C3_ #14 3.784 -0.068 0.065 -0.133 -12.370 3.771 0.068 O1_ #19 C2 #2 2.918 1.135 2.005 -0.870 2.350 3.936 0.063 O1_ #19 C3 #3 4.222 -0.054 0.025 -0.079 7.879 3.936 0.063 O1_ #19 C8 #8 3.665 -0.046 0.154 -0.200 2.538 3.936 0.063 O1_ #19 O2_ #13 3.643 -0.074 0.056 -0.131 25.678 3.558 0.076 O1_ #19 O3_ #15 3.068 0.072 0.472 -0.400 30.414 3.558 0.076 O1_ #19 O5_ #18 2.818 0.536 1.228 -0.692 33.063 3.558 0.076 H2 #20 N4 #4 3.254 -0.004 0.112 -0.116 6.790 3.633 0.028 H2 #20 C8 #8 3.252 0.029 0.163 -0.134 -0.765 3.793 0.025 H2 #20 C1_ #11 2.876 0.170 0.411 -0.241 8.288 3.599 0.028 H2 #20 C2_ #12 3.608 -0.028 0.027 -0.055 3.813 3.599 0.028 H2 #20 C4_ #16 3.579 -0.028 0.030 -0.058 3.843 3.599 0.028 H2 #20 C5_ #17 3.318 -0.018 0.078 -0.095 4.141 3.599 0.028 H2 #20 O5_ #18 3.370 -0.035 0.030 -0.065 -9.902 3.325 0.035 H2 #20 O1_ #19 2.694 0.166 0.443 -0.277 -10.164 3.325 0.035 H3 #21 N1 #1 3.304 -0.020 0.077 -0.097 -6.161 3.563 0.030 H3 #21 N5 #5 2.951 0.090 0.292 -0.202 -8.797 3.563 0.030 H3 #21 C8 #8 3.275 0.022 0.150 -0.128 -0.759 3.793 0.025 H3 #21 H2 #20 2.742 -0.014 0.059 -0.073 2.007 2.970 0.022 H6 #22 N4 #4 3.129 0.028 0.178 -0.150 7.059 3.633 0.028 H6 #22 C8 #8 3.243 0.032 0.168 -0.136 -0.767 3.793 0.025 H6 #22 C9 #9 2.975 0.182 0.412 -0.230 6.645 3.763 0.025 H6 #22 N9 #10 3.867 -0.024 0.010 -0.035 -7.084 3.563 0.030 H1_ #23 C2 #2 3.391 -0.003 0.099 -0.102 0.000 3.793 0.025 H1_ #23 C7 #7 3.161 0.065 0.225 -0.161 0.000 3.793 0.025 H1_ #23 C8 #8 2.706 0.704 1.140 -0.436 0.000 3.793 0.025 H1_ #23 C9 #9 2.999 0.159 0.377 -0.219 0.000 3.763 0.025 H1_ #23 N9 #10 3.336 -0.023 0.068 -0.091 0.000 3.563 0.030 H1_ #23 O2_ #13 2.641 0.236 0.550 -0.314 0.000 3.325 0.035 H1_ #23 C3_ #14 2.804 0.256 0.539 -0.283 0.000 3.599 0.028 H1_ #23 O3_ #15 2.791 0.077 0.298 -0.220 0.000 3.325 0.035 H1_ #23 C4_ #16 2.936 0.117 0.327 -0.211 0.000 3.599 0.028 H2_ #24 N1 #1 2.599 0.657 1.114 -0.457 0.000 3.563 0.030 H2_ #24 C2 #2 3.095 0.101 0.286 -0.184 0.000 3.793 0.025 H2_ #24 C3 #3 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H2_ #24 C8 #8 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H2_ #24 O3_ #15 3.329 -0.035 0.035 -0.070 0.000 3.325 0.035 H2_ #24 C4_ #16 2.774 0.299 0.603 -0.303 0.000 3.599 0.028 H2_ #24 C5_ #17 3.012 0.067 0.246 -0.179 0.000 3.599 0.028 H2_ #24 O1_ #19 2.860 0.037 0.225 -0.188 0.000 3.325 0.035 H2_ #24 H1_ #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H21 #25 C9 #9 3.357 -0.032 0.035 -0.066 20.977 3.384 0.032 H21 #25 C1_ #11 2.759 0.067 0.269 -0.202 23.019 3.276 0.033 H21 #25 C3_ #14 2.423 0.615 1.080 -0.465 11.278 3.276 0.033 H21 #25 O3_ #15 2.094 0.031 0.141 -0.110 -42.122 2.469 0.019 H21 #25 H1_ #23 2.568 -0.013 0.060 -0.073 0.000 2.792 0.021 H21 #25 H2_ #24 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021 H3_ #26 C1_ #11 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028 H3_ #26 O2_ #13 2.875 0.030 0.212 -0.182 0.000 3.325 0.035 H3_ #26 C5_ #17 2.710 0.414 0.767 -0.352 0.000 3.599 0.028 H3_ #26 O1_ #19 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035 H3_ #26 H2_ #24 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H3_ #26 H21 #25 2.937 -0.019 0.011 -0.030 0.000 2.792 0.021 H31 #27 C2_ #12 3.235 -0.033 0.039 -0.072 8.492 3.276 0.033 H31 #27 C4_ #16 2.659 0.151 0.408 -0.256 10.297 3.276 0.033 H31 #27 H3_ #26 2.286 0.081 0.236 -0.155 0.000 2.792 0.021 H4_ #28 C1_ #11 3.122 0.020 0.162 -0.142 0.000 3.599 0.028 H4_ #28 C2_ #12 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H4_ #28 O3_ #15 2.559 0.386 0.772 -0.386 0.000 3.325 0.035 H4_ #28 O5_ #18 2.627 0.257 0.583 -0.325 0.000 3.325 0.035 H4_ #28 H3_ #26 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022 H4_ #28 H31 #27 2.417 0.017 0.125 -0.108 0.000 2.792 0.021 H51_ #29 N1 #1 3.613 -0.029 0.025 -0.054 0.000 3.563 0.030 H51_ #29 C2 #2 3.368 0.001 0.108 -0.107 0.000 3.793 0.025 H51_ #29 C1_ #11 3.215 -0.003 0.114 -0.117 0.000 3.599 0.028 H51_ #29 C2_ #12 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H51_ #29 C3_ #14 2.837 0.213 0.475 -0.263 0.000 3.599 0.028 H51_ #29 O1_ #19 2.647 0.227 0.537 -0.310 0.000 3.325 0.035 H51_ #29 H2 #20 2.692 -0.008 0.074 -0.082 0.000 2.970 0.022 H51_ #29 H2_ #24 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H51_ #29 H3_ #26 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022 H51_ #29 H4_ #28 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H52_ #30 C2_ #12 3.716 -0.027 0.019 -0.046 0.000 3.599 0.028 H52_ #30 C3_ #14 2.819 0.236 0.509 -0.274 0.000 3.599 0.028 H52_ #30 O1_ #19 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H52_ #30 H3_ #26 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H52_ #30 H4_ #28 2.558 0.022 0.136 -0.114 0.000 2.970 0.022 H5_ #31 C4_ #16 2.432 0.588 1.043 -0.455 11.239 3.276 0.033 H5_ #31 O1_ #19 2.309 -0.015 0.044 -0.058 -31.536 2.469 0.019 H5_ #31 H2 #20 2.830 -0.021 0.018 -0.039 6.919 2.792 0.021 H5_ #31 H4_ #28 2.657 -0.019 0.039 -0.058 0.000 2.792 0.021 H5_ #31 H51_ #29 2.375 0.032 0.153 -0.121 0.000 2.792 0.021 H5_ #31 H52_ #30 2.831 -0.021 0.018 -0.039 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BUYXEY10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 1 C3 #5 3 O2 #6 7 C4 #7 1 C5 #8 1 S1 #9 15 C6 #10 1 N2 #11 10 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 3 O3 #17 6 O4 #18 7 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 24 H5 #23 5 H6 #24 5 H7 #25 28 H8 #26 5 H9 #27 5 H10 #28 28 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON N1 #3 NC=O C2 #4 CR C3 #5 C=ON O2 #6 O=CN C4 #7 CR C5 #8 CR S1 #9 S C6 #10 CR N2 #11 NC=O C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 COO O3 #17 OC=O O4 #18 O=CO H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HOCO H5 #23 HC H6 #24 HC H7 #25 HNCO H8 #26 HC H9 #27 HC H10 #28 HNCO H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.570 N1 #3 -0.730 C2 #4 0.361 C3 #5 0.569 O2 #6 -0.570 C4 #7 0.000 C5 #8 0.230 S1 #9 -0.460 C6 #10 0.230 N2 #11 -0.730 C7 #12 0.361 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.659 O3 #17 -0.650 O4 #18 -0.570 H1 #19 0.000 H2 #20 0.000 H3 #21 0.060 H4 #22 0.500 H5 #23 0.000 H6 #24 0.000 H7 #25 0.370 H8 #26 0.000 H9 #27 0.000 H10 #28 0.370 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O2 #6 0.000 C4 #7 0.000 C5 #8 0.000 S1 #9 0.000 C6 #10 0.000 N2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.24767 Bond Stretching 2.93010 Angle Bending 5.12145 Out-of-Plane Bending -0.95498 Stretch-Bend 0.51968 Bond Torsion Rotatable Bonds 5.56805 Ring Bonds 0.00000 Total Torsion 5.56805 Nonbonded vdW Repulsion 53.02043 vdW Attraction -34.68463 Net vdW 18.33580 Electrostatic -33.76777 RMS gradient = 1.35E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.222 1.222 0.000 0.000 12.950 C1 #2 N1 #3 3 10 0 1.366 1.369 -0.003 0.004 5.829 C1 #2 H3 #21 3 5 0 1.103 1.101 0.002 0.001 4.650 N1 #3 C2 #4 10 1 0 1.457 1.436 0.021 0.144 4.664 N1 #3 H7 #25 10 28 0 1.017 1.015 0.002 0.002 6.663 C2 #4 C3 #5 1 3 0 1.542 1.492 0.050 0.680 4.190 C2 #4 C4 #7 1 1 0 1.535 1.508 0.027 0.212 4.258 C2 #4 H8 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #5 O2 #6 3 7 0 1.230 1.222 0.008 0.063 12.950 C3 #5 N2 #11 3 10 0 1.379 1.369 0.010 0.043 5.829 C4 #7 C5 #8 1 1 0 1.527 1.508 0.019 0.110 4.258 C4 #7 H1 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #7 H11 #29 1 5 0 1.098 1.093 0.005 0.010 4.766 C5 #8 S1 #9 1 15 0 1.827 1.805 0.022 0.093 2.893 C5 #8 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 H15 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 S1 #9 C6 #10 15 1 0 1.810 1.805 0.005 0.005 2.893 C6 #10 H13 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H17 #35 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 N2 #11 C7 #12 10 1 0 1.469 1.436 0.033 0.341 4.664 N2 #11 H10 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663 C7 #12 C8 #13 1 1 0 1.543 1.508 0.035 0.353 4.258 C7 #12 C11 #16 1 3 0 1.531 1.492 0.039 0.432 4.190 C7 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #13 C9 #14 1 1 0 1.534 1.508 0.026 0.197 4.258 C8 #13 C10 #15 1 1 0 1.532 1.508 0.024 0.175 4.258 C8 #13 H2 #20 1 5 0 1.098 1.093 0.005 0.009 4.766 C9 #14 H5 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #15 H14 #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #15 H19 #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #16 O3 #17 3 6 0 1.347 1.355 -0.008 0.031 5.801 C11 #16 O4 #18 3 7 0 1.224 1.222 0.002 0.003 12.950 O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403 TOTAL BOND STRAIN ENERGY = 2.9301 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 125.038 127.152 -2.114 0.090 0.907 O1 C1 #2 H3 7 3 5 0 122.789 123.439 -0.650 0.006 0.670 N1 C1 #2 H3 10 3 5 0 112.171 111.761 0.410 0.003 0.874 C1 N1 #3 C2 3 10 1 0 122.459 119.600 2.859 0.144 0.821 C1 N1 #3 H7 3 10 28 0 119.346 120.277 -0.931 0.011 0.575 C2 N1 #3 H7 1 10 28 0 116.934 120.066 -3.132 0.121 0.552 N1 C2 #4 C3 10 1 3 0 107.166 102.655 4.511 0.274 0.634 N1 C2 #4 C4 10 1 1 0 112.166 109.960 2.206 0.110 1.050 N1 C2 #4 H8 10 1 5 0 109.179 107.646 1.533 0.038 0.740 C3 C2 #4 C4 3 1 1 0 109.615 107.517 2.098 0.074 0.777 C3 C2 #4 H8 3 1 5 0 108.098 108.385 -0.287 0.001 0.650 C4 C2 #4 H8 1 1 5 0 110.482 110.549 -0.067 0.000 0.636 C2 C3 #5 O2 1 3 7 0 122.204 124.410 -2.206 0.102 0.938 C2 C3 #5 N2 1 3 10 0 114.725 112.735 1.990 0.084 0.984 O2 C3 #5 N2 7 3 10 0 123.055 127.152 -4.097 0.343 0.907 C2 C4 #7 C5 1 1 1 0 112.402 109.608 2.794 0.143 0.851 C2 C4 #7 H1 1 1 5 0 108.911 110.549 -1.638 0.038 0.636 C2 C4 #7 H11 1 1 5 0 109.382 110.549 -1.167 0.019 0.636 C5 C4 #7 H1 1 1 5 0 109.725 110.549 -0.824 0.010 0.636 C5 C4 #7 H11 1 1 5 0 109.799 110.549 -0.750 0.008 0.636 H1 C4 #7 H11 5 1 5 0 106.441 108.836 -2.395 0.066 0.516 C4 C5 #8 S1 1 1 15 0 111.591 107.397 4.194 0.278 0.743 C4 C5 #8 H12 1 1 5 0 110.223 110.549 -0.326 0.001 0.636 C4 C5 #8 H15 1 1 5 0 111.450 110.549 0.901 0.011 0.636 S1 C5 #8 H12 15 1 5 0 106.506 109.609 -3.103 0.124 0.576 S1 C5 #8 H15 15 1 5 0 109.286 109.609 -0.323 0.001 0.576 H12 C5 #8 H15 5 1 5 0 107.586 108.836 -1.250 0.018 0.516 C5 S1 #9 C6 1 15 1 0 99.719 97.335 2.384 0.203 1.654 S1 C6 #10 H13 15 1 5 0 110.894 109.609 1.285 0.021 0.576 S1 C6 #10 H17 15 1 5 0 108.968 109.609 -0.641 0.005 0.576 S1 C6 #10 H18 15 1 5 0 110.522 109.609 0.913 0.010 0.576 H13 C6 #10 H17 5 1 5 0 108.184 108.836 -0.652 0.005 0.516 H13 C6 #10 H18 5 1 5 0 109.822 108.836 0.986 0.011 0.516 H17 C6 #10 H18 5 1 5 0 108.378 108.836 -0.458 0.002 0.516 C3 N2 #11 C7 3 10 1 0 120.816 119.600 1.216 0.026 0.821 C3 N2 #11 H10 3 10 28 0 117.282 120.277 -2.995 0.115 0.575 C7 N2 #11 H10 1 10 28 0 115.621 120.066 -4.445 0.246 0.552 N2 C7 #12 C8 10 1 1 0 110.895 109.960 0.935 0.020 1.050 N2 C7 #12 C11 10 1 3 0 105.394 102.655 2.739 0.102 0.634 N2 C7 #12 H9 10 1 5 0 109.034 107.646 1.388 0.031 0.740 C8 C7 #12 C11 1 1 3 0 111.263 107.517 3.746 0.233 0.777 C8 C7 #12 H9 1 1 5 0 111.150 110.549 0.601 0.005 0.636 C11 C7 #12 H9 3 1 5 0 108.915 108.385 0.530 0.004 0.650 C7 C8 #13 C9 1 1 1 0 111.086 109.608 1.478 0.040 0.851 C7 C8 #13 C10 1 1 1 0 111.926 109.608 2.318 0.099 0.851 C7 C8 #13 H2 1 1 5 0 109.239 110.549 -1.310 0.024 0.636 C9 C8 #13 C10 1 1 1 0 108.876 109.608 -0.732 0.010 0.851 C9 C8 #13 H2 1 1 5 0 107.805 110.549 -2.744 0.107 0.636 C10 C8 #13 H2 1 1 5 0 107.768 110.549 -2.781 0.110 0.636 C8 C9 #14 H5 1 1 5 0 110.794 110.549 0.245 0.001 0.636 C8 C9 #14 H6 1 1 5 0 111.418 110.549 0.869 0.010 0.636 C8 C9 #14 H16 1 1 5 0 111.162 110.549 0.613 0.005 0.636 H5 C9 #14 H6 5 1 5 0 107.207 108.836 -1.629 0.030 0.516 H5 C9 #14 H16 5 1 5 0 107.975 108.836 -0.861 0.008 0.516 H6 C9 #14 H16 5 1 5 0 108.120 108.836 -0.716 0.006 0.516 C8 C10 #15 H14 1 1 5 0 111.379 110.549 0.830 0.010 0.636 C8 C10 #15 H19 1 1 5 0 110.807 110.549 0.258 0.001 0.636 C8 C10 #15 H20 1 1 5 0 111.241 110.549 0.692 0.007 0.636 H14 C10 #15 H19 5 1 5 0 107.017 108.836 -1.819 0.038 0.516 H14 C10 #15 H20 5 1 5 0 108.276 108.836 -0.560 0.004 0.516 H19 C10 #15 H20 5 1 5 0 107.951 108.836 -0.885 0.009 0.516 C7 C11 #16 O3 1 3 6 0 113.598 109.716 3.882 0.335 1.043 C7 C11 #16 O4 1 3 7 0 125.718 124.410 1.308 0.035 0.938 O3 C11 #16 O4 6 3 7 0 120.677 124.425 -3.748 0.365 1.155 C11 O3 #17 H4 3 6 24 0 104.688 111.948 -7.260 0.708 0.583 TOTAL ANGLE STRAIN ENERGY = 5.1215 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 125.038 -2.114 0.000 -0.002 0.771 N1 C1 #2 O1 10 3 7 0 125.038 -2.114 -0.003 0.005 0.353 O1 C1 #2 H3 7 3 5 0 122.789 -0.650 0.000 -0.001 0.805 H3 C1 #2 O1 5 3 7 0 122.789 -0.650 0.002 0.000 0.032 N1 C1 #2 H3 10 3 5 0 112.171 0.410 -0.003 -0.002 0.619 H3 C1 #2 N1 5 3 10 0 112.171 0.410 0.002 0.000 0.169 C1 N1 #3 C2 3 10 1 0 122.459 2.859 -0.003 -0.007 0.340 C2 N1 #3 C1 1 10 3 0 122.459 2.859 0.021 -0.003 -0.021 C1 N1 #3 H7 3 10 28 0 119.346 -0.931 -0.003 0.001 0.137 H7 N1 #3 C1 28 10 3 0 119.346 -0.931 0.002 0.000 0.066 C2 N1 #3 H7 1 10 28 0 116.934 -3.132 0.021 -0.026 0.155 H7 N1 #3 C2 28 10 1 0 116.934 -3.132 0.002 0.001 -0.051 N1 C2 #4 C3 10 1 3 0 107.166 4.511 0.021 0.047 0.195 C3 C2 #4 N1 3 1 10 0 107.166 4.511 0.050 0.021 0.038 N1 C2 #4 C4 10 1 1 0 112.166 2.206 0.021 0.040 0.338 C4 C2 #4 N1 1 1 10 0 112.166 2.206 0.027 0.028 0.187 N1 C2 #4 H8 10 1 5 0 109.179 1.533 0.021 0.021 0.261 H8 C2 #4 N1 5 1 10 0 109.179 1.533 0.004 0.001 0.043 C3 C2 #4 C4 3 1 1 0 109.615 2.098 0.050 0.024 0.092 C4 C2 #4 C3 1 1 3 0 109.615 2.098 0.027 0.030 0.211 C3 C2 #4 H8 3 1 5 0 108.098 -0.287 0.050 -0.006 0.157 H8 C2 #4 C3 5 1 3 0 108.098 -0.287 0.004 0.000 0.115 C4 C2 #4 H8 1 1 5 0 110.482 -0.067 0.027 -0.001 0.227 H8 C2 #4 C4 5 1 1 0 110.482 -0.067 0.004 0.000 0.070 C2 C3 #5 O2 1 3 7 0 122.204 -2.206 0.050 -0.043 0.154 O2 C3 #5 C2 7 3 1 0 122.204 -2.206 0.008 -0.039 0.856 C2 C3 #5 N2 1 3 10 0 114.725 1.990 0.050 0.056 0.223 N2 C3 #5 C2 10 3 1 0 114.725 1.990 0.010 0.037 0.732 O2 C3 #5 N2 7 3 10 0 123.055 -4.097 0.008 -0.066 0.771 N2 C3 #5 O2 10 3 7 0 123.055 -4.097 0.010 -0.037 0.353 C2 C4 #7 C5 1 1 1 0 112.402 2.794 0.027 0.039 0.206 C5 C4 #7 C2 1 1 1 0 112.402 2.794 0.019 0.028 0.206 C2 C4 #7 H1 1 1 5 0 108.911 -1.638 0.027 -0.025 0.227 H1 C4 #7 C2 5 1 1 0 108.911 -1.638 0.003 -0.001 0.070 C2 C4 #7 H11 1 1 5 0 109.382 -1.167 0.027 -0.018 0.227 H11 C4 #7 C2 5 1 1 0 109.382 -1.167 0.005 -0.001 0.070 C5 C4 #7 H1 1 1 5 0 109.725 -0.824 0.019 -0.009 0.227 H1 C4 #7 C5 5 1 1 0 109.725 -0.824 0.003 0.000 0.070 C5 C4 #7 H11 1 1 5 0 109.799 -0.750 0.019 -0.008 0.227 H11 C4 #7 C5 5 1 1 0 109.799 -0.750 0.005 -0.001 0.070 H1 C4 #7 H11 5 1 5 0 106.441 -2.395 0.003 -0.002 0.115 H11 C4 #7 H1 5 1 5 0 106.441 -2.395 0.005 -0.004 0.115 C4 C5 #8 S1 1 1 15 0 111.591 4.194 0.019 0.028 0.139 S1 C5 #8 C4 15 1 1 0 111.591 4.194 0.022 0.049 0.217 C4 C5 #8 H12 1 1 5 0 110.223 -0.326 0.019 -0.004 0.227 H12 C5 #8 C4 5 1 1 0 110.223 -0.326 0.001 0.000 0.070 C4 C5 #8 H15 1 1 5 0 111.450 0.901 0.019 0.010 0.227 H15 C5 #8 C4 5 1 1 0 111.450 0.901 0.002 0.000 0.070 S1 C5 #8 H12 15 1 5 0 106.506 -3.103 0.022 -0.043 0.255 H12 C5 #8 S1 5 1 15 0 106.506 -3.103 0.001 0.000 0.018 S1 C5 #8 H15 15 1 5 0 109.286 -0.323 0.022 -0.004 0.255 H15 C5 #8 S1 5 1 15 0 109.286 -0.323 0.002 0.000 0.018 H12 C5 #8 H15 5 1 5 0 107.586 -1.250 0.001 0.000 0.115 H15 C5 #8 H12 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 C5 S1 #9 C6 1 15 1 0 99.719 2.384 0.022 0.016 0.125 C6 S1 #9 C5 1 15 1 0 99.719 2.384 0.005 0.004 0.125 S1 C6 #10 H13 15 1 5 0 110.894 1.285 0.005 0.004 0.255 H13 C6 #10 S1 5 1 15 0 110.894 1.285 -0.001 0.000 0.018 S1 C6 #10 H17 15 1 5 0 108.968 -0.641 0.005 -0.002 0.255 H17 C6 #10 S1 5 1 15 0 108.968 -0.641 0.000 0.000 0.018 S1 C6 #10 H18 15 1 5 0 110.522 0.913 0.005 0.003 0.255 H18 C6 #10 S1 5 1 15 0 110.522 0.913 0.000 0.000 0.018 H13 C6 #10 H17 5 1 5 0 108.184 -0.652 -0.001 0.000 0.115 H17 C6 #10 H13 5 1 5 0 108.184 -0.652 0.000 0.000 0.115 H13 C6 #10 H18 5 1 5 0 109.822 0.986 -0.001 0.000 0.115 H18 C6 #10 H13 5 1 5 0 109.822 0.986 0.000 0.000 0.115 H17 C6 #10 H18 5 1 5 0 108.378 -0.458 0.000 0.000 0.115 H18 C6 #10 H17 5 1 5 0 108.378 -0.458 0.000 0.000 0.115 C3 N2 #11 C7 3 10 1 0 120.816 1.216 0.010 0.011 0.340 C7 N2 #11 C3 1 10 3 0 120.816 1.216 0.033 -0.002 -0.021 C3 N2 #11 H10 3 10 28 0 117.282 -2.995 0.010 -0.011 0.137 H10 N2 #11 C3 28 10 3 0 117.282 -2.995 -0.001 0.001 0.066 C7 N2 #11 H10 1 10 28 0 115.621 -4.445 0.033 -0.057 0.155 H10 N2 #11 C7 28 10 1 0 115.621 -4.445 -0.001 -0.001 -0.051 N2 C7 #12 C8 10 1 1 0 110.895 0.935 0.033 0.026 0.338 C8 C7 #12 N2 1 1 10 0 110.895 0.935 0.035 0.015 0.187 N2 C7 #12 C11 10 1 3 0 105.394 2.739 0.033 0.044 0.195 C11 C7 #12 N2 3 1 10 0 105.394 2.739 0.039 0.010 0.038 N2 C7 #12 H9 10 1 5 0 109.034 1.388 0.033 0.030 0.261 H9 C7 #12 N2 5 1 10 0 109.034 1.388 0.003 0.000 0.043 C8 C7 #12 C11 1 1 3 0 111.263 3.746 0.035 0.070 0.211 C11 C7 #12 C8 3 1 1 0 111.263 3.746 0.039 0.034 0.092 C8 C7 #12 H9 1 1 5 0 111.150 0.601 0.035 0.012 0.227 H9 C7 #12 C8 5 1 1 0 111.150 0.601 0.003 0.000 0.070 C11 C7 #12 H9 3 1 5 0 108.915 0.530 0.039 0.008 0.157 H9 C7 #12 C11 5 1 3 0 108.915 0.530 0.003 0.000 0.115 C7 C8 #13 C9 1 1 1 0 111.086 1.478 0.035 0.027 0.206 C9 C8 #13 C7 1 1 1 0 111.086 1.478 0.026 0.020 0.206 C7 C8 #13 C10 1 1 1 0 111.926 2.318 0.035 0.042 0.206 C10 C8 #13 C7 1 1 1 0 111.926 2.318 0.024 0.029 0.206 C7 C8 #13 H2 1 1 5 0 109.239 -1.310 0.035 -0.026 0.227 H2 C8 #13 C7 5 1 1 0 109.239 -1.310 0.005 -0.001 0.070 C9 C8 #13 C10 1 1 1 0 108.876 -0.732 0.026 -0.010 0.206 C10 C8 #13 C9 1 1 1 0 108.876 -0.732 0.024 -0.009 0.206 C9 C8 #13 H2 1 1 5 0 107.805 -2.744 0.026 -0.041 0.227 H2 C8 #13 C9 5 1 1 0 107.805 -2.744 0.005 -0.003 0.070 C10 C8 #13 H2 1 1 5 0 107.768 -2.781 0.024 -0.039 0.227 H2 C8 #13 C10 5 1 1 0 107.768 -2.781 0.005 -0.003 0.070 C8 C9 #14 H5 1 1 5 0 110.794 0.245 0.026 0.004 0.227 H5 C9 #14 C8 5 1 1 0 110.794 0.245 0.002 0.000 0.070 C8 C9 #14 H6 1 1 5 0 111.418 0.869 0.026 0.013 0.227 H6 C9 #14 C8 5 1 1 0 111.418 0.869 0.002 0.000 0.070 C8 C9 #14 H16 1 1 5 0 111.162 0.613 0.026 0.009 0.227 H16 C9 #14 C8 5 1 1 0 111.162 0.613 0.002 0.000 0.070 H5 C9 #14 H6 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115 H6 C9 #14 H5 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115 H5 C9 #14 H16 5 1 5 0 107.975 -0.861 0.002 -0.001 0.115 H16 C9 #14 H5 5 1 5 0 107.975 -0.861 0.002 -0.001 0.115 H6 C9 #14 H16 5 1 5 0 108.120 -0.716 0.002 0.000 0.115 H16 C9 #14 H6 5 1 5 0 108.120 -0.716 0.002 -0.001 0.115 C8 C10 #15 H14 1 1 5 0 111.379 0.830 0.024 0.012 0.227 H14 C10 #15 C8 5 1 1 0 111.379 0.830 0.001 0.000 0.070 C8 C10 #15 H19 1 1 5 0 110.807 0.258 0.024 0.004 0.227 H19 C10 #15 C8 5 1 1 0 110.807 0.258 0.003 0.000 0.070 C8 C10 #15 H20 1 1 5 0 111.241 0.692 0.024 0.010 0.227 H20 C10 #15 C8 5 1 1 0 111.241 0.692 0.002 0.000 0.070 H14 C10 #15 H19 5 1 5 0 107.017 -1.819 0.001 -0.001 0.115 H19 C10 #15 H14 5 1 5 0 107.017 -1.819 0.003 -0.001 0.115 H14 C10 #15 H20 5 1 5 0 108.276 -0.560 0.001 0.000 0.115 H20 C10 #15 H14 5 1 5 0 108.276 -0.560 0.002 0.000 0.115 H19 C10 #15 H20 5 1 5 0 107.951 -0.885 0.003 -0.001 0.115 H20 C10 #15 H19 5 1 5 0 107.951 -0.885 0.002 -0.001 0.115 C7 C11 #16 O3 1 3 6 0 113.598 3.882 0.039 0.130 0.338 O3 C11 #16 C7 6 3 1 0 113.598 3.882 -0.008 -0.061 0.732 C7 C11 #16 O4 1 3 7 0 125.718 1.308 0.039 0.020 0.154 O4 C11 #16 C7 7 3 1 0 125.718 1.308 0.002 0.005 0.856 O3 C11 #16 O4 6 3 7 0 120.677 -3.748 -0.008 0.039 0.494 O4 C11 #16 O3 7 3 6 0 120.677 -3.748 0.002 -0.009 0.578 C11 O3 #17 H4 3 6 24 0 104.688 -7.260 -0.008 0.033 0.215 H4 O3 #17 C11 24 6 3 0 104.688 -7.260 -0.001 0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5197 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 H3 #21 7 3 10 5 -0.485 0.001 0.102 O1 C1 H3 N1 #3 7 3 5 10 0.472 0.000 0.102 N1 C1 H3 O1 #1 10 3 5 7 -0.429 0.000 0.102 C1 N1 C2 H7 #25 3 10 1 28 11.508 -0.058 -0.020 C1 N1 H7 C2 #4 3 10 28 1 -11.135 -0.054 -0.020 C2 N1 H7 C1 #2 1 10 28 3 10.884 -0.052 -0.020 C2 C3 O2 N2 #11 1 3 7 10 1.261 0.004 0.129 C2 C3 N2 O2 #6 1 3 10 7 -1.175 0.004 0.129 O2 C3 N2 C2 #4 7 3 10 1 1.273 0.005 0.129 C3 N2 C7 H10 #28 3 10 1 28 25.569 -0.287 -0.020 C3 N2 H10 C7 #12 3 10 28 1 -24.649 -0.266 -0.020 C7 N2 H10 C3 #5 1 10 28 3 24.273 -0.258 -0.020 C7 C11 O3 O4 #18 1 3 6 7 -0.775 0.002 0.141 C7 C11 O4 O3 #17 1 3 7 6 0.875 0.002 0.141 O3 C11 O4 C7 #12 6 3 7 1 -0.826 0.002 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9550 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 7 3 10 1 0 -5.343 -0.408 -0.319 6.294 -0.147 O1 C1 #2 N1 #3 H7 7 3 10 28 0 -172.113 0.081 1.435 4.975 -0.454 C1 N1 #3 C2 #4 C3 3 10 1 3 0 -139.741 0.440 3.100 -2.529 1.494 C1 N1 #3 C2 #4 C4 3 10 1 1 0 99.913 0.957 -1.027 0.694 0.948 C1 N1 #3 C2 #4 H8 3 10 1 5 0 -22.890 -1.796 -2.099 1.363 0.021 N1 C2 #4 C3 #5 O2 10 1 3 7 0 -20.905 2.244 0.338 2.772 2.145 N1 C2 #4 C3 #5 N2 10 1 3 10 0 160.483 0.445 0.548 0.000 1.795 N1 C2 #4 C4 #7 C5 10 1 1 1 0 -68.167 0.014 0.000 0.000 0.300 N1 C2 #4 C4 #7 H1 10 1 1 5 0 170.024 0.028 0.000 0.000 0.427 N1 C2 #4 C4 #7 H11 10 1 1 5 0 54.069 0.010 0.000 0.000 0.427 C2 N1 #3 C1 #2 H3 1 10 3 5 0 175.180 0.072 -0.183 6.314 1.753 C2 C3 #5 N2 #11 C7 1 3 10 1 0 168.769 0.282 0.647 6.159 0.507 C2 C3 #5 N2 #11 H10 1 3 10 28 0 17.822 1.327 -0.294 5.805 1.342 C2 C4 #7 C5 #8 S1 1 1 1 15 0 -178.188 0.001 -0.714 0.698 0.000 C2 C4 #7 C5 #8 H12 1 1 1 5 0 63.685 -0.043 0.639 -0.630 0.264 C2 C4 #7 C5 #8 H15 1 1 1 5 0 -55.701 0.073 0.639 -0.630 0.264 C3 C2 #4 N1 #3 H7 3 1 10 28 0 27.328 0.363 0.079 0.280 0.402 C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.918 0.003 0.066 -0.156 0.143 C3 C2 #4 C4 #7 H1 3 1 1 5 0 51.109 -0.173 -0.256 0.058 0.000 C3 C2 #4 C4 #7 H11 3 1 1 5 0 -64.846 -0.135 -0.256 0.058 0.000 C3 N2 #11 C7 #12 C8 3 10 1 1 0 149.610 0.591 -1.027 0.694 0.948 C3 N2 #11 C7 #12 C11 3 10 1 3 0 -89.877 -0.233 3.100 -2.529 1.494 C3 N2 #11 C7 #12 H9 3 10 1 5 0 26.909 -1.694 -2.099 1.363 0.021 O2 C3 #5 C2 #4 C4 7 3 1 1 0 101.053 0.719 0.825 0.139 0.325 O2 C3 #5 C2 #4 H8 7 3 1 5 0 -138.465 -0.294 0.659 -1.407 0.308 O2 C3 #5 N2 #11 C7 7 3 10 1 0 -9.830 -0.271 -0.319 6.294 -0.147 O2 C3 #5 N2 #11 H10 7 3 10 28 0 -160.777 0.474 1.435 4.975 -0.454 C4 C2 #4 N1 #3 H7 1 1 10 28 0 -93.018 0.071 0.552 -0.380 0.326 C4 C2 #4 C3 #5 N2 1 1 3 10 0 -77.559 0.770 -0.927 1.112 1.388 C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.210 -0.420 -1.047 0.170 0.398 C5 C4 #7 C2 #4 H8 1 1 1 5 0 53.896 0.103 0.639 -0.630 0.264 C5 S1 #9 C6 #10 H13 1 15 1 5 0 -66.650 0.617 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H17 1 15 1 5 0 174.375 0.010 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H18 1 15 1 5 0 55.387 0.746 1.143 -0.231 0.447 S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.843 0.434 1.142 -0.644 0.367 S1 C5 #8 C4 #7 H11 15 1 1 5 0 59.813 0.377 1.142 -0.644 0.367 C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.457 0.084 1.143 -0.231 0.447 C6 S1 #9 C5 #8 H15 1 15 1 5 0 -47.510 0.878 1.143 -0.231 0.447 N2 C3 #5 C2 #4 H8 10 3 1 5 0 42.924 -0.019 -0.412 0.693 0.087 N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.601 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.462 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.194 0.000 0.000 0.000 0.427 N2 C7 #12 C11 #16 O3 10 1 3 6 0 146.347 0.301 0.000 0.400 0.300 N2 C7 #12 C11 #16 O4 10 1 3 7 0 -34.608 2.019 0.338 2.772 2.145 C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.738 0.000 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H6 1 1 1 5 0 61.996 -0.021 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H16 1 1 1 5 0 -58.674 0.026 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.625 -0.054 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H19 1 1 1 5 0 176.365 0.000 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H20 1 1 1 5 0 56.269 0.064 0.639 -0.630 0.264 C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.161 0.004 -1.166 5.078 -0.545 C8 C7 #12 N2 #11 H10 1 1 10 28 0 -58.988 0.139 0.552 -0.380 0.326 C8 C7 #12 C11 #16 O3 1 1 3 6 0 -93.382 -0.268 -0.117 -0.333 0.202 C8 C7 #12 C11 #16 O4 1 1 3 7 0 85.663 0.708 0.825 0.139 0.325 C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.566 0.001 0.066 -0.156 0.143 C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.866 -0.032 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.179 0.002 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H19 1 1 1 5 0 53.169 0.116 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H20 1 1 1 5 0 -66.926 -0.080 0.639 -0.630 0.264 C10 C8 #13 C7 #12 C11 1 1 1 3 0 62.497 -0.074 0.066 -0.156 0.143 C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.072 0.020 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.042 0.084 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H6 1 1 1 5 0 -174.307 0.001 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H16 1 1 1 5 0 65.023 -0.059 0.639 -0.630 0.264 C11 C7 #12 N2 #11 H10 3 1 10 28 0 61.525 0.275 0.079 0.280 0.402 C11 C7 #12 C8 #13 H2 3 1 1 5 0 -56.771 -0.158 -0.256 0.058 0.000 O3 C11 #16 C7 #12 H9 6 3 1 5 0 29.480 0.018 0.000 -0.624 0.330 O4 C11 #16 C7 #12 H9 7 3 1 5 0 -151.475 -0.139 0.659 -1.407 0.308 O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.741 1.617 1.662 6.152 -0.058 H1 C4 #7 C2 #4 H8 5 1 1 5 0 -67.913 -0.981 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.970 -0.005 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H15 5 1 1 5 0 65.644 -0.943 0.284 -1.386 0.314 H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.340 -0.001 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.608 -0.863 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.658 -0.770 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H16 5 1 1 5 0 -178.327 -0.001 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H14 5 1 1 5 0 55.506 -0.715 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.504 -0.902 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.401 -0.002 0.284 -1.386 0.314 H3 C1 #2 N1 #3 H7 5 3 10 28 0 8.411 0.179 -0.388 5.972 0.459 H7 N1 #3 C2 #4 H8 28 10 1 5 0 144.179 0.120 -0.616 0.000 0.274 H8 C2 #4 C4 #7 H11 5 1 1 5 0 176.131 -0.003 0.284 -1.386 0.314 H9 C7 #12 N2 #11 H10 5 1 10 28 0 178.311 0.000 -0.616 0.000 0.274 H11 C4 #7 C5 #8 H12 5 1 1 5 0 -58.314 -0.786 0.284 -1.386 0.314 H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.699 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.5680 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.864 18.336 53.020 -34.685 -33.768 5.568 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.861 0.813 1.577 -0.764 -17.610 3.747 0.067 C3 #5 O1 #1 4.176 -0.050 0.018 -0.068 -25.487 3.776 0.066 C3 #5 C1 #2 3.618 -0.028 0.226 -0.254 22.023 3.984 0.068 O2 #6 C1 #2 3.945 -0.061 0.037 -0.099 -27.007 3.776 0.066 O2 #6 N1 #3 2.687 1.721 2.861 -1.140 37.872 3.717 0.070 C4 #7 O1 #1 3.660 -0.065 0.090 -0.155 0.000 3.747 0.067 C4 #7 C1 #2 3.404 0.074 0.437 -0.364 0.000 3.961 0.068 C4 #7 O2 #6 3.333 -0.001 0.284 -0.285 0.000 3.747 0.067 C5 #8 O1 #1 3.333 0.000 0.285 -0.285 -12.869 3.747 0.067 C5 #8 C1 #2 3.443 0.045 0.383 -0.338 12.465 3.961 0.068 C5 #8 N1 #3 3.084 0.535 1.191 -0.656 -13.345 3.914 0.070 C5 #8 C3 #5 3.888 -0.067 0.086 -0.153 8.277 3.961 0.068 S1 #9 N1 #3 4.761 -0.085 0.022 -0.107 23.179 4.162 0.130 S1 #9 C2 #4 4.180 -0.128 0.128 -0.256 -9.781 4.180 0.128 C6 #10 C4 #7 3.354 0.099 0.484 -0.385 0.000 3.938 0.068 N2 #11 N1 #3 3.646 -0.057 0.163 -0.220 35.921 3.890 0.072 N2 #11 C4 #7 3.133 0.411 1.003 -0.592 0.000 3.914 0.070 N2 #11 C5 #8 4.460 -0.047 0.013 -0.059 -12.364 3.914 0.070 C7 #12 C2 #4 3.838 -0.066 0.094 -0.160 8.353 3.938 0.068 C7 #12 O2 #6 2.819 0.994 1.834 -0.840 -17.867 3.747 0.067 C7 #12 C4 #7 4.379 -0.051 0.017 -0.068 0.000 3.938 0.068 C8 #13 C3 #5 3.723 -0.055 0.148 -0.203 0.000 3.961 0.068 C8 #13 O2 #6 4.190 -0.048 0.015 -0.064 0.000 3.747 0.067 C9 #14 C3 #5 3.984 -0.068 0.063 -0.130 0.000 3.961 0.068 C9 #14 N2 #11 2.957 0.988 1.846 -0.859 0.000 3.914 0.070 C10 #15 N2 #11 3.843 -0.069 0.088 -0.157 0.000 3.914 0.070 C11 #16 C2 #4 4.388 -0.051 0.018 -0.069 17.804 3.961 0.068 C11 #16 C3 #5 3.200 0.375 0.937 -0.562 28.732 3.984 0.068 C11 #16 O2 #6 3.484 -0.042 0.181 -0.222 -35.299 3.776 0.066 C11 #16 C4 #7 4.411 -0.050 0.017 -0.067 0.000 3.961 0.068 C11 #16 C9 #14 3.897 -0.067 0.084 -0.151 0.000 3.961 0.068 C11 #16 C10 #15 3.052 0.727 1.461 -0.734 0.000 3.961 0.068 O3 #17 C3 #5 4.125 -0.055 0.023 -0.078 -29.417 3.799 0.067 O3 #17 O2 #6 4.037 -0.050 0.013 -0.063 30.104 3.526 0.076 O3 #17 N2 #11 3.534 -0.060 0.146 -0.207 32.976 3.742 0.071 O3 #17 C8 #13 3.274 0.047 0.388 -0.341 0.000 3.771 0.068 O3 #17 C10 #15 3.188 0.124 0.529 -0.405 0.000 3.771 0.068 O4 #18 C3 #5 3.557 -0.054 0.139 -0.194 -29.856 3.776 0.066 O4 #18 C4 #7 4.019 -0.057 0.027 -0.084 0.000 3.747 0.067 O4 #18 N2 #11 2.761 1.233 2.190 -0.958 36.871 3.717 0.070 O4 #18 C8 #13 3.272 0.033 0.354 -0.321 0.000 3.747 0.067 O4 #18 C10 #15 3.923 -0.062 0.037 -0.098 0.000 3.747 0.067 H1 #19 N1 #3 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030 H1 #19 C3 #5 2.663 0.572 0.982 -0.409 0.000 3.633 0.027 H1 #19 O2 #6 3.620 -0.028 0.010 -0.038 0.000 3.280 0.036 H1 #19 S1 #9 2.938 0.720 1.304 -0.584 0.000 3.929 0.044 H1 #19 C6 #10 2.909 0.139 0.362 -0.224 0.000 3.599 0.028 H1 #19 N2 #11 2.783 0.261 0.556 -0.295 0.000 3.563 0.030 H1 #19 C11 #16 3.734 -0.027 0.019 -0.046 0.000 3.633 0.027 H1 #19 O4 #18 3.141 -0.033 0.063 -0.096 0.000 3.280 0.036 H2 #20 N2 #11 2.728 0.349 0.684 -0.335 0.000 3.563 0.030 H2 #20 C11 #16 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H2 #20 O4 #18 3.073 -0.028 0.082 -0.111 0.000 3.280 0.036 H3 #21 C2 #4 3.411 -0.024 0.055 -0.080 1.559 3.599 0.028 H4 #22 C7 #12 3.225 -0.033 0.040 -0.073 13.728 3.276 0.033 H4 #22 O4 #18 2.222 -0.008 0.062 -0.071 -31.237 2.443 0.019 H5 #23 C7 #12 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #23 C10 #15 2.702 0.432 0.791 -0.359 0.000 3.599 0.028 H5 #23 H2 #20 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H6 #24 C3 #5 3.579 -0.027 0.033 -0.061 0.000 3.633 0.027 H6 #24 N2 #11 2.651 0.512 0.915 -0.402 0.000 3.563 0.030 H6 #24 C7 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H6 #24 C10 #15 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #24 H2 #20 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H7 #25 C3 #5 2.500 0.444 0.839 -0.395 20.563 3.299 0.033 H7 #25 O2 #6 2.277 -0.014 0.046 -0.060 -30.102 2.443 0.019 H7 #25 C4 #7 3.035 -0.023 0.086 -0.109 0.000 3.276 0.033 H7 #25 H3 #21 2.289 0.080 0.233 -0.154 2.364 2.792 0.021 H8 #26 O1 #1 2.521 0.403 0.801 -0.398 0.000 3.280 0.036 H8 #26 C1 #2 2.590 0.794 1.283 -0.489 0.000 3.633 0.027 H8 #26 O2 #6 3.200 -0.035 0.050 -0.085 0.000 3.280 0.036 H8 #26 C5 #8 2.756 0.330 0.646 -0.317 0.000 3.599 0.028 H8 #26 N2 #11 2.606 0.635 1.084 -0.449 0.000 3.563 0.030 H8 #26 H1 #19 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H8 #26 H7 #25 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021 H9 #27 C3 #5 2.589 0.796 1.286 -0.490 0.000 3.633 0.027 H9 #27 O2 #6 2.438 0.632 1.126 -0.493 0.000 3.280 0.036 H9 #27 C9 #14 2.822 0.232 0.504 -0.272 0.000 3.599 0.028 H9 #27 C10 #15 2.807 0.252 0.534 -0.282 0.000 3.599 0.028 H9 #27 O3 #17 2.501 0.529 0.976 -0.446 0.000 3.325 0.035 H9 #27 O4 #18 3.262 -0.036 0.039 -0.075 0.000 3.280 0.036 H9 #27 H2 #20 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 H10 #28 C2 #4 2.562 0.284 0.609 -0.325 12.738 3.276 0.033 H10 #28 C4 #7 2.908 0.001 0.145 -0.144 0.000 3.276 0.033 H10 #28 C8 #13 2.756 0.069 0.272 -0.203 0.000 3.276 0.033 H10 #28 C9 #14 3.305 -0.033 0.029 -0.062 0.000 3.276 0.033 H10 #28 C11 #16 2.661 0.168 0.432 -0.264 22.397 3.299 0.033 H10 #28 H1 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021 H10 #28 H2 #20 2.583 -0.014 0.056 -0.070 0.000 2.792 0.021 H10 #28 H6 #24 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021 H10 #28 H8 #26 2.470 0.003 0.097 -0.094 0.000 2.792 0.021 H11 #29 C1 #2 3.765 -0.026 0.017 -0.043 0.000 3.633 0.027 H11 #29 N1 #3 2.693 0.417 0.782 -0.364 0.000 3.563 0.030 H11 #29 C3 #5 2.783 0.320 0.629 -0.309 0.000 3.633 0.027 H11 #29 O2 #6 3.230 -0.036 0.044 -0.080 0.000 3.280 0.036 H11 #29 S1 #9 2.967 0.634 1.184 -0.549 0.000 3.929 0.044 H11 #29 C6 #10 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028 H11 #29 N2 #11 3.596 -0.030 0.026 -0.056 0.000 3.563 0.030 H11 #29 H7 #25 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021 H11 #29 H8 #26 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #30 O1 #1 2.887 0.010 0.176 -0.166 0.000 3.280 0.036 H12 #30 C1 #2 2.893 0.176 0.417 -0.240 0.000 3.633 0.027 H12 #30 N1 #3 2.807 0.228 0.508 -0.279 0.000 3.563 0.030 H12 #30 C2 #4 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H12 #30 C6 #10 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028 H12 #30 H1 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #30 H8 #26 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H12 #30 H11 #29 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H13 #31 C4 #7 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H13 #31 C5 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028 H13 #31 H1 #19 2.313 0.198 0.417 -0.219 0.000 2.970 0.022 H14 #32 C7 #12 2.850 0.197 0.452 -0.255 0.000 3.599 0.028 H14 #32 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H14 #32 C11 #16 2.762 0.357 0.681 -0.324 0.000 3.633 0.027 H14 #32 O3 #17 2.685 0.177 0.460 -0.283 0.000 3.325 0.035 H14 #32 O4 #18 3.497 -0.032 0.016 -0.048 0.000 3.280 0.036 H14 #32 H2 #20 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H15 #33 O1 #1 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036 H15 #33 C1 #2 3.548 -0.027 0.037 -0.064 0.000 3.633 0.027 H15 #33 N1 #3 3.446 -0.028 0.046 -0.074 0.000 3.563 0.030 H15 #33 C2 #4 2.781 0.288 0.587 -0.298 0.000 3.599 0.028 H15 #33 C6 #10 2.825 0.228 0.499 -0.270 0.000 3.599 0.028 H15 #33 H1 #19 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H15 #33 H8 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H15 #33 H11 #29 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H15 #33 H13 #31 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H16 #34 N2 #11 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030 H16 #34 C7 #12 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H16 #34 C10 #15 2.789 0.277 0.571 -0.293 0.000 3.599 0.028 H16 #34 H2 #20 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H16 #34 H9 #27 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H17 #35 C5 #8 3.760 -0.026 0.016 -0.042 0.000 3.599 0.028 H18 #36 C4 #7 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028 H18 #36 C5 #8 2.907 0.140 0.365 -0.224 0.000 3.599 0.028 H18 #36 H15 #33 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H19 #37 C7 #12 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H19 #37 C9 #14 2.687 0.464 0.836 -0.372 0.000 3.599 0.028 H19 #37 H2 #20 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H19 #37 H5 #23 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H19 #37 H16 #34 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H20 #38 C7 #12 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H20 #38 C9 #14 2.806 0.254 0.536 -0.282 0.000 3.599 0.028 H20 #38 C11 #16 3.396 -0.021 0.064 -0.085 0.000 3.633 0.027 H20 #38 O3 #17 3.226 -0.034 0.052 -0.086 0.000 3.325 0.035 H20 #38 H2 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H20 #38 H5 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H20 #38 H9 #27 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H20 #38 H16 #34 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: BYITOT02 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 C6 #6 1 N7 #7 9 C8 #8 3 O9 #9 7 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H11 #21 5 H12 #22 5 H13 #23 5 H14 #24 5 H15 #25 5 H161 #26 5 H162 #27 5 H163 #28 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -OS S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR C6 #6 CR N7 #7 N=C C8 #8 C=ON O9 #9 O=CN C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H11 #21 HC H12 #22 HC H13 #23 HC H14 #24 HC H15 #25 HC H161 #26 HC H162 #27 HC H163 #28 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.287 S2 #2 -0.134 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.369 C6 #6 0.280 N7 #7 -0.661 C8 #8 0.695 O9 #9 -0.570 C10 #10 0.086 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.369 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.150 H12 #22 0.150 H13 #23 0.150 H14 #24 0.150 H15 #25 0.150 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 H14 #24 0.000 H15 #25 0.000 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.10908 Bond Stretching 3.05591 Angle Bending 5.85534 Out-of-Plane Bending -0.14991 Stretch-Bend 0.63008 Bond Torsion Rotatable Bonds 3.82065 Ring Bonds -1.13828 Total Torsion 2.68237 Nonbonded vdW Repulsion 65.41531 vdW Attraction -32.68124 Net vdW 32.73406 Electrostatic -17.69877 RMS gradient = 1.86E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 S2 #2 6 15 0 1.667 1.661 0.006 0.012 4.757 O1 #1 C6 #6 6 1 0 1.423 1.418 0.005 0.008 5.047 S2 #2 C3 #3 15 3 0 1.791 1.748 0.043 0.429 3.536 C3 #3 N4 #4 3 40 0 1.398 1.370 0.028 0.333 6.110 C3 #3 N7 #7 3 9 0 1.302 1.290 0.012 0.105 10.077 N4 #4 C5 #5 40 1 0 1.471 1.446 0.025 0.205 4.922 N4 #4 C16 #16 40 1 0 1.462 1.446 0.016 0.086 4.922 C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.058 4.258 C5 #5 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #5 H52 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 N7 #7 C8 #8 9 3 1 1.370 1.364 0.006 0.018 6.273 C8 #8 O9 #9 3 7 0 1.226 1.222 0.004 0.013 12.950 C8 #8 C10 #10 3 37 1 1.496 1.457 0.039 0.448 4.488 C10 #10 C11 #11 37 37 0 1.402 1.374 0.028 0.288 5.573 C10 #10 C15 #15 37 37 0 1.402 1.374 0.028 0.291 5.573 C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.189 5.573 C11 #11 H11 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #12 C13 #13 37 37 0 1.394 1.374 0.020 0.161 5.573 C12 #12 H12 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.166 5.573 C13 #13 H13 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #14 C15 #15 37 37 0 1.397 1.374 0.023 0.201 5.573 C14 #14 H14 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C15 #15 H15 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 C16 #16 H161 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H162 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H163 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.0559 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 O1 #1 C6 15 6 1 0 112.623 111.230 1.393 0.062 1.480 O1 S2 #2 C3 6 15 3 0 97.316 94.075 3.241 0.406 1.804 S2 C3 #3 N4 15 3 40 0 117.125 117.388 -0.263 0.002 1.066 S2 C3 #3 N7 15 3 9 0 122.412 119.679 2.733 0.166 1.036 N4 C3 #3 N7 40 3 9 0 120.445 128.078 -7.633 1.135 0.844 C3 N4 #4 C5 3 40 1 0 121.339 118.319 3.020 0.197 1.007 C3 N4 #4 C16 3 40 1 0 118.232 118.319 -0.087 0.000 1.007 C5 N4 #4 C16 1 40 1 0 114.037 113.703 0.334 0.003 1.064 N4 C5 #5 C6 40 1 1 0 112.368 108.678 3.690 0.329 1.130 N4 C5 #5 H51 40 1 5 0 108.059 109.870 -1.811 0.052 0.719 N4 C5 #5 H52 40 1 5 0 110.212 109.870 0.342 0.002 0.719 C6 C5 #5 H51 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 C6 C5 #5 H52 1 1 5 0 108.788 110.549 -1.761 0.044 0.636 H51 C5 #5 H52 5 1 5 0 107.847 108.836 -0.989 0.011 0.516 O1 C6 #6 C5 6 1 1 0 107.661 108.133 -0.472 0.005 0.992 O1 C6 #6 H61 6 1 5 0 107.927 108.577 -0.650 0.007 0.781 O1 C6 #6 H62 6 1 5 0 111.406 108.577 2.829 0.134 0.781 C5 C6 #6 H61 1 1 5 0 109.885 110.549 -0.664 0.006 0.636 C5 C6 #6 H62 1 1 5 0 112.302 110.549 1.753 0.042 0.636 H61 C6 #6 H62 5 1 5 0 107.578 108.836 -1.258 0.018 0.516 C3 N7 #7 C8 3 9 3 1 119.158 111.488 7.670 1.470 1.204 N7 C8 #8 O9 9 3 7 1 123.526 127.084 -3.558 0.326 1.147 N7 C8 #8 C10 9 3 37 2 116.563 114.740 1.823 0.076 1.060 O9 C8 #8 C10 7 3 37 1 119.863 119.968 -0.105 0.000 0.734 C8 C10 #10 C11 3 37 37 1 119.084 114.475 4.609 0.360 0.798 C8 C10 #10 C15 3 37 37 1 121.464 114.475 6.989 0.813 0.798 C11 C10 #10 C15 37 37 37 0 119.452 119.977 -0.525 0.004 0.669 C10 C11 #11 C12 37 37 37 0 120.249 119.977 0.272 0.001 0.669 C10 C11 #11 H11 37 37 5 0 120.215 120.571 -0.356 0.002 0.563 C12 C11 #11 H11 37 37 5 0 119.536 120.571 -1.035 0.013 0.563 C11 C12 #12 C13 37 37 37 0 119.995 119.977 0.018 0.000 0.669 C11 C12 #12 H12 37 37 5 0 119.895 120.571 -0.676 0.006 0.563 C13 C12 #12 H12 37 37 5 0 120.110 120.571 -0.461 0.003 0.563 C12 C13 #13 C14 37 37 37 0 120.104 119.977 0.127 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C14 C13 #13 H13 37 37 5 0 119.983 120.571 -0.588 0.004 0.563 C13 C14 #14 C15 37 37 37 0 120.073 119.977 0.096 0.000 0.669 C13 C14 #14 H14 37 37 5 0 119.957 120.571 -0.614 0.005 0.563 C15 C14 #14 H14 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C10 C15 #15 C14 37 37 37 0 120.127 119.977 0.150 0.000 0.669 C10 C15 #15 H15 37 37 5 0 120.739 120.571 0.168 0.000 0.563 C14 C15 #15 H15 37 37 5 0 119.133 120.571 -1.438 0.026 0.563 N4 C16 #16 H161 40 1 5 0 110.554 109.870 0.684 0.007 0.719 N4 C16 #16 H162 40 1 5 0 111.014 109.870 1.144 0.020 0.719 N4 C16 #16 H163 40 1 5 0 110.996 109.870 1.126 0.020 0.719 H161 C16 #16 H162 5 1 5 0 108.324 108.836 -0.512 0.003 0.516 H161 C16 #16 H163 5 1 5 0 109.013 108.836 0.177 0.000 0.516 H162 C16 #16 H163 5 1 5 0 106.820 108.836 -2.016 0.047 0.516 TOTAL ANGLE STRAIN ENERGY = 5.8553 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 O1 #1 C6 15 6 1 0 112.623 1.393 0.006 0.011 0.500 C6 O1 #1 S2 1 6 15 0 112.623 1.393 0.005 0.005 0.300 O1 S2 #2 C3 6 15 3 0 97.316 3.241 0.006 0.015 0.300 C3 S2 #2 O1 3 15 6 0 97.316 3.241 0.043 0.105 0.300 S2 C3 #3 N4 15 3 40 0 117.125 -0.263 0.043 -0.014 0.500 N4 C3 #3 S2 40 3 15 0 117.125 -0.263 0.028 -0.006 0.300 S2 C3 #3 N7 15 3 9 0 122.412 2.733 0.043 0.147 0.500 N7 C3 #3 S2 9 3 15 0 122.412 2.733 0.012 0.025 0.300 N4 C3 #3 N7 40 3 9 0 120.445 -7.633 0.028 -0.141 0.260 N7 C3 #3 N4 9 3 40 0 120.445 -7.633 0.012 -0.159 0.680 C3 N4 #4 C5 3 40 1 0 121.339 3.020 0.028 0.064 0.300 C5 N4 #4 C3 1 40 3 0 121.339 3.020 0.025 0.056 0.300 C3 N4 #4 C16 3 40 1 0 118.232 -0.087 0.028 -0.002 0.300 C16 N4 #4 C3 1 40 3 0 118.232 -0.087 0.016 -0.001 0.300 C5 N4 #4 C16 1 40 1 0 114.037 0.334 0.025 0.006 0.300 C16 N4 #4 C5 1 40 1 0 114.037 0.334 0.016 0.004 0.300 N4 C5 #5 C6 40 1 1 0 112.368 3.690 0.025 0.068 0.300 C6 C5 #5 N4 1 1 40 0 112.368 3.690 0.014 0.039 0.300 N4 C5 #5 H51 40 1 5 0 108.059 -1.811 0.025 -0.038 0.335 H51 C5 #5 N4 5 1 40 0 108.059 -1.811 0.004 0.000 0.023 N4 C5 #5 H52 40 1 5 0 110.212 0.342 0.025 0.007 0.335 H52 C5 #5 N4 5 1 40 0 110.212 0.342 0.003 0.000 0.023 C6 C5 #5 H51 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.463 -1.086 0.004 -0.001 0.070 C6 C5 #5 H52 1 1 5 0 108.788 -1.761 0.014 -0.014 0.227 H52 C5 #5 C6 5 1 1 0 108.788 -1.761 0.003 -0.001 0.070 H51 C5 #5 H52 5 1 5 0 107.847 -0.989 0.004 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115 O1 C6 #6 C5 6 1 1 0 107.661 -0.472 0.005 -0.002 0.417 C5 C6 #6 O1 1 1 6 0 107.661 -0.472 0.014 -0.003 0.173 O1 C6 #6 H61 6 1 5 0 107.927 -0.650 0.005 -0.003 0.436 H61 C6 #6 O1 5 1 6 0 107.927 -0.650 0.002 0.000 0.013 O1 C6 #6 H62 6 1 5 0 111.406 2.829 0.005 0.015 0.436 H62 C6 #6 O1 5 1 6 0 111.406 2.829 0.005 0.000 0.013 C5 C6 #6 H61 1 1 5 0 109.885 -0.664 0.014 -0.005 0.227 H61 C6 #6 C5 5 1 1 0 109.885 -0.664 0.002 0.000 0.070 C5 C6 #6 H62 1 1 5 0 112.302 1.753 0.014 0.014 0.227 H62 C6 #6 C5 5 1 1 0 112.302 1.753 0.005 0.001 0.070 H61 C6 #6 H62 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.578 -1.258 0.005 -0.002 0.115 C3 N7 #7 C8 3 9 3 1 119.158 7.670 0.012 0.070 0.300 C8 N7 #7 C3 3 9 3 1 119.158 7.670 0.006 0.036 0.300 N7 C8 #8 O9 9 3 7 2 123.526 -3.558 0.006 -0.017 0.300 O9 C8 #8 N7 7 3 9 2 123.526 -3.558 0.004 -0.010 0.300 N7 C8 #8 C10 9 3 37 3 116.563 1.823 0.006 0.009 0.300 C10 C8 #8 N7 37 3 9 3 116.563 1.823 0.039 0.053 0.300 O9 C8 #8 C10 7 3 37 2 119.863 -0.105 0.004 -0.001 0.707 C10 C8 #8 O9 37 3 7 2 119.863 -0.105 0.039 0.000 0.007 C8 C10 #10 C11 3 37 37 1 119.084 4.609 0.039 0.080 0.179 C11 C10 #10 C8 37 37 3 1 119.084 4.609 0.028 0.069 0.217 C8 C10 #10 C15 3 37 37 1 121.464 6.989 0.039 0.122 0.179 C15 C10 #10 C8 37 37 3 1 121.464 6.989 0.028 0.106 0.217 C11 C10 #10 C15 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411 C15 C10 #10 C11 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411 C10 C11 #11 C12 37 37 37 0 120.249 0.272 0.028 -0.008 -0.411 C12 C11 #11 C10 37 37 37 0 120.249 0.272 0.022 -0.006 -0.411 C10 C11 #11 H11 37 37 5 0 120.215 -0.356 0.028 -0.006 0.250 H11 C11 #11 C10 5 37 37 0 120.215 -0.356 0.004 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 119.536 -1.035 0.022 -0.014 0.250 H11 C11 #11 C12 5 37 37 0 119.536 -1.035 0.004 -0.003 0.279 C11 C12 #12 C13 37 37 37 0 119.995 0.018 0.022 0.000 -0.411 C13 C12 #12 C11 37 37 37 0 119.995 0.018 0.020 0.000 -0.411 C11 C12 #12 H12 37 37 5 0 119.895 -0.676 0.022 -0.009 0.250 H12 C12 #12 C11 5 37 37 0 119.895 -0.676 0.003 -0.002 0.279 C13 C12 #12 H12 37 37 5 0 120.110 -0.461 0.020 -0.006 0.250 H12 C12 #12 C13 5 37 37 0 120.110 -0.461 0.003 -0.001 0.279 C12 C13 #13 C14 37 37 37 0 120.104 0.127 0.020 -0.003 -0.411 C14 C13 #13 C12 37 37 37 0 120.104 0.127 0.021 -0.003 -0.411 C12 C13 #13 H13 37 37 5 0 119.913 -0.658 0.020 -0.008 0.250 H13 C13 #13 C12 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279 C14 C13 #13 H13 37 37 5 0 119.983 -0.588 0.021 -0.008 0.250 H13 C13 #13 C14 5 37 37 0 119.983 -0.588 0.003 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 120.073 0.096 0.021 -0.002 -0.411 C15 C14 #14 C13 37 37 37 0 120.073 0.096 0.023 -0.002 -0.411 C13 C14 #14 H14 37 37 5 0 119.957 -0.614 0.021 -0.008 0.250 H14 C14 #14 C13 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279 C15 C14 #14 H14 37 37 5 0 119.971 -0.600 0.023 -0.009 0.250 H14 C14 #14 C15 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C10 C15 #15 C14 37 37 37 0 120.127 0.150 0.028 -0.004 -0.411 C14 C15 #15 C10 37 37 37 0 120.127 0.150 0.023 -0.004 -0.411 C10 C15 #15 H15 37 37 5 0 120.739 0.168 0.028 0.003 0.250 H15 C15 #15 C10 5 37 37 0 120.739 0.168 0.003 0.000 0.279 C14 C15 #15 H15 37 37 5 0 119.133 -1.438 0.023 -0.021 0.250 H15 C15 #15 C14 5 37 37 0 119.133 -1.438 0.003 -0.003 0.279 N4 C16 #16 H161 40 1 5 0 110.554 0.684 0.016 0.009 0.335 H161 C16 #16 N4 5 1 40 0 110.554 0.684 0.002 0.000 0.023 N4 C16 #16 H162 40 1 5 0 111.014 1.144 0.016 0.015 0.335 H162 C16 #16 N4 5 1 40 0 111.014 1.144 0.002 0.000 0.023 N4 C16 #16 H163 40 1 5 0 110.996 1.126 0.016 0.015 0.335 H163 C16 #16 N4 5 1 40 0 110.996 1.126 0.002 0.000 0.023 H161 C16 #16 H162 5 1 5 0 108.324 -0.512 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.324 -0.512 0.002 0.000 0.115 H161 C16 #16 H163 5 1 5 0 109.013 0.177 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 109.013 0.177 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 106.820 -2.016 0.002 -0.001 0.115 H163 C16 #16 H162 5 1 5 0 106.820 -2.016 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6301 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C3 N4 N7 #7 15 3 40 9 -1.326 0.005 0.130 S2 C3 N7 N4 #4 15 3 9 40 1.398 0.006 0.130 N4 C3 N7 S2 #2 40 3 9 15 -1.369 0.005 0.130 C3 N4 C5 C16 #16 3 40 1 1 25.920 -0.074 -0.005 C3 N4 C16 C5 #5 3 40 1 1 -25.072 -0.069 -0.005 C5 N4 C16 C3 #3 1 40 1 3 24.129 -0.064 -0.005 N7 C8 O9 C10 #10 9 3 7 37 2.254 0.014 0.130 N7 C8 C10 O9 #9 9 3 37 7 -2.101 0.013 0.130 O9 C8 C10 N7 #7 7 3 37 9 2.167 0.013 0.130 C8 C10 C11 C15 #15 3 37 37 37 -0.114 0.000 0.027 C8 C10 C15 C11 #11 3 37 37 37 0.117 0.000 0.027 C11 C10 C15 C8 #8 37 37 37 3 -0.114 0.000 0.027 C10 C11 C12 H11 #21 37 37 37 5 0.095 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 -0.095 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.094 0.000 0.015 C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015 C12 C13 C14 H13 #23 37 37 37 5 -0.061 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.060 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 -0.061 0.000 0.015 C13 C14 C15 H14 #24 37 37 37 5 -0.074 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.074 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 -0.074 0.000 0.015 C10 C15 C14 H15 #25 37 37 37 5 0.262 0.000 0.015 C10 C15 H15 C14 #14 37 37 5 37 -0.264 0.000 0.015 C14 C15 H15 C10 #10 37 37 5 37 0.260 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1499 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 S2 #2 C3 #3 N4 6 15 3 40 0 39.432 0.574 0.000 1.423 0.000 O1 S2 #2 C3 #3 N7 6 15 3 9 0 -142.138 0.536 0.000 1.423 0.000 O1 C6 #6 C5 #5 N4 6 1 1 40 0 -58.495 0.000 0.000 0.000 0.300 O1 C6 #6 C5 #5 H51 6 1 1 5 0 61.568 0.347 -0.654 1.072 0.279 O1 C6 #6 C5 #5 H52 6 1 1 5 0 179.186 0.000 -0.654 1.072 0.279 S2 O1 #1 C6 #6 C5 15 6 1 1 0 75.223 0.030 0.000 0.000 0.200 S2 O1 #1 C6 #6 H61 15 6 1 5 0 -166.210 0.025 0.000 0.000 0.200 S2 O1 #1 C6 #6 H62 15 6 1 5 0 -48.321 0.018 0.000 0.000 0.200 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -34.891 1.276 0.000 3.900 0.000 S2 C3 #3 N4 #4 C16 15 3 40 1 0 174.854 0.031 0.000 3.900 0.000 S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.485 0.011 0.000 16.000 0.000 C3 S2 #2 O1 #1 C6 3 15 6 1 0 -61.007 -3.060 0.000 -4.000 0.000 C3 N4 #4 C5 #5 C6 3 40 1 1 0 41.041 0.057 0.000 0.000 0.250 C3 N4 #4 C5 #5 H51 3 40 1 5 0 -79.833 0.062 0.000 0.000 0.250 C3 N4 #4 C5 #5 H52 3 40 1 5 0 162.550 0.049 0.000 0.000 0.250 C3 N4 #4 C16 #16 H161 3 40 1 5 0 72.150 0.024 0.000 0.000 0.250 C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.603 0.025 0.000 0.000 0.250 C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.954 0.020 0.000 0.000 0.250 C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.238 1.725 0.000 1.800 0.000 C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.282 1.690 0.000 1.800 0.000 N4 C3 #3 N7 #7 C8 40 3 9 3 0 176.894 0.047 0.000 16.000 0.000 N4 C5 #5 C6 #6 H61 40 1 1 5 0 -175.797 0.004 0.000 0.000 0.300 N4 C5 #5 C6 #6 H62 40 1 1 5 0 64.501 0.004 0.000 0.000 0.300 C5 N4 #4 C3 #3 N7 1 40 3 9 0 146.646 1.179 0.000 3.900 0.000 C5 N4 #4 C16 #16 H161 1 40 1 5 0 -80.205 0.064 0.000 0.000 0.250 C5 N4 #4 C16 #16 H162 1 40 1 5 0 40.042 0.062 0.000 0.000 0.250 C5 N4 #4 C16 #16 H163 1 40 1 5 0 158.692 0.070 0.000 0.000 0.250 C6 C5 #5 N4 #4 C16 1 1 40 1 0 -167.555 0.026 0.000 0.000 0.250 N7 C3 #3 N4 #4 C16 9 3 40 1 0 -3.609 0.015 0.000 3.900 0.000 N7 C8 #8 C10 #10 C11 9 3 37 37 1 -175.923 0.013 0.000 2.500 0.000 N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.943 0.012 0.000 2.500 0.000 C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.723 0.000 0.000 7.000 0.000 C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.167 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.728 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.578 0.001 0.000 7.000 0.000 O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.499 0.029 0.000 2.256 0.000 O9 C8 #8 C10 #10 C15 7 3 37 37 1 -173.634 0.028 0.000 2.256 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.938 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 H14 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 C14 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 H15 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.054 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.985 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.146 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.062 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.665 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.957 0.000 0.000 7.000 0.000 C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.964 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C16 N4 #4 C5 #5 H51 1 40 1 5 0 71.571 0.022 0.000 0.000 0.250 C16 N4 #4 C5 #5 H52 1 40 1 5 0 -46.046 0.032 0.000 0.000 0.250 H51 C5 #5 C6 #6 H61 5 1 1 5 0 -55.734 -0.721 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H62 5 1 1 5 0 -175.435 -0.004 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H61 5 1 1 5 0 61.884 -0.869 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H62 5 1 1 5 0 -57.818 -0.774 0.284 -1.386 0.314 H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.047 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.027 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.077 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.250 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.6824 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.856 32.734 65.415 -32.681 -17.699 3.821 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 O1 #1 2.842 0.935 1.781 -0.846 19.481 3.742 0.071 C5 #5 S2 #2 3.116 2.156 3.870 -1.714 -3.890 4.180 0.128 C6 #6 C3 #3 2.930 1.262 2.216 -0.954 15.001 3.961 0.068 N7 #7 O1 #1 3.756 -0.071 0.056 -0.128 12.413 3.682 0.073 N7 #7 C5 #5 3.628 -0.055 0.155 -0.210 -16.520 3.867 0.069 N7 #7 C6 #6 4.218 -0.056 0.022 -0.078 -14.399 3.867 0.069 C8 #8 O1 #1 4.280 -0.047 0.014 -0.061 -15.291 3.799 0.067 C8 #8 S2 #2 2.947 4.439 6.983 -2.544 -7.737 4.198 0.129 C8 #8 N4 #4 3.597 -0.035 0.217 -0.252 -37.397 3.938 0.070 O9 #9 S2 #2 3.270 0.542 1.430 -0.888 7.639 4.040 0.113 O9 #9 C3 #3 3.009 0.417 0.989 -0.573 -29.745 3.776 0.066 O9 #9 N4 #4 4.293 -0.044 0.011 -0.054 34.352 3.717 0.070 C10 #10 S2 #2 3.762 0.046 0.671 -0.625 -1.006 4.286 0.134 C10 #10 C3 #3 3.314 0.324 0.853 -0.529 4.091 4.095 0.067 C10 #10 N4 #4 4.546 -0.049 0.015 -0.064 -4.909 4.055 0.068 C11 #11 S2 #2 4.582 -0.116 0.056 -0.173 1.441 4.286 0.134 C11 #11 C3 #3 4.520 -0.051 0.019 -0.070 -6.987 4.095 0.067 C11 #11 N7 #7 3.712 -0.044 0.178 -0.221 6.564 4.015 0.066 C11 #11 O9 #9 2.795 1.734 2.810 -1.076 7.485 3.916 0.061 C12 #12 C8 #8 3.786 -0.044 0.179 -0.223 -6.766 4.095 0.067 C12 #12 O9 #9 4.190 -0.053 0.025 -0.078 6.697 3.916 0.061 C13 #13 C8 #8 4.295 -0.062 0.036 -0.098 -7.965 4.095 0.067 C13 #13 C10 #10 2.799 3.898 5.730 -1.833 -1.130 4.193 0.068 C14 #14 N7 #7 4.238 -0.060 0.033 -0.093 7.679 4.015 0.066 C14 #14 C8 #8 3.806 -0.048 0.168 -0.216 -6.732 4.095 0.067 C14 #14 C11 #11 2.792 3.998 5.862 -1.864 1.972 4.193 0.068 C15 #15 S2 #2 4.305 -0.133 0.126 -0.260 1.533 4.286 0.134 C15 #15 C3 #3 3.608 0.016 0.321 -0.305 -8.729 4.095 0.067 C15 #15 N4 #4 4.562 -0.048 0.015 -0.063 8.513 4.055 0.068 C15 #15 N7 #7 2.841 2.082 3.320 -1.239 8.540 4.015 0.066 C15 #15 O9 #9 3.625 -0.041 0.161 -0.202 5.795 3.916 0.061 C15 #15 C12 #12 2.794 3.969 5.823 -1.855 1.970 4.193 0.068 C16 #16 O1 #1 4.260 -0.047 0.014 -0.061 -8.161 3.771 0.068 C16 #16 S2 #2 4.091 -0.126 0.169 -0.295 -2.975 4.180 0.128 C16 #16 C6 #6 3.799 -0.064 0.107 -0.171 6.688 3.938 0.068 C16 #16 N7 #7 2.756 2.011 3.249 -1.238 -21.657 3.867 0.069 C16 #16 C8 #8 4.123 -0.064 0.040 -0.104 20.409 3.961 0.068 H51 #17 O1 #1 2.637 0.243 0.561 -0.318 0.000 3.325 0.035 H51 #17 S2 #2 3.587 -0.022 0.139 -0.161 0.000 3.929 0.044 H51 #17 C3 #3 2.918 0.152 0.380 -0.228 0.000 3.633 0.027 H51 #17 C16 #16 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H52 #18 O1 #1 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035 H52 #18 S2 #2 4.067 -0.042 0.029 -0.071 0.000 3.929 0.044 H52 #18 C3 #3 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H52 #18 C16 #16 2.629 0.610 1.038 -0.428 0.000 3.599 0.028 H61 #19 S2 #2 3.512 -0.005 0.180 -0.185 0.000 3.929 0.044 H61 #19 N4 #4 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030 H61 #19 H51 #17 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H61 #19 H52 #18 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H62 #20 S2 #2 2.719 1.776 2.733 -0.957 0.000 3.929 0.044 H62 #20 C3 #3 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H62 #20 N4 #4 2.817 0.216 0.489 -0.273 0.000 3.563 0.030 H62 #20 H51 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H62 #20 H52 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H11 #21 C8 #8 2.701 0.479 0.852 -0.374 9.434 3.633 0.027 H11 #21 O9 #9 2.493 0.472 0.900 -0.428 -11.166 3.280 0.036 H11 #21 C13 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #21 C14 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H11 #21 C15 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #22 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H12 #22 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #22 C15 #15 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #22 H11 #21 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H13 #23 C10 #10 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #23 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 C15 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 H12 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H14 #24 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H14 #24 C11 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H14 #24 C12 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H14 #24 H13 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H15 #25 S2 #2 4.198 -0.039 0.019 -0.058 -1.571 3.929 0.044 H15 #25 C3 #3 3.170 0.015 0.148 -0.133 9.917 3.633 0.027 H15 #25 N4 #4 3.848 -0.025 0.011 -0.036 -10.071 3.563 0.030 H15 #25 N7 #7 2.515 0.792 1.309 -0.517 -12.835 3.489 0.031 H15 #25 C8 #8 2.759 0.362 0.688 -0.326 9.240 3.633 0.027 H15 #25 C11 #11 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H15 #25 C12 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H15 #25 C13 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H15 #25 H14 #24 2.469 0.060 0.203 -0.143 2.225 2.970 0.022 H161 #26 C3 #3 2.843 0.234 0.503 -0.269 0.000 3.633 0.027 H161 #26 C5 #5 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H161 #26 N7 #7 2.880 0.101 0.318 -0.217 0.000 3.489 0.031 H161 #26 H51 #17 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H162 #27 C3 #3 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027 H162 #27 C5 #5 2.601 0.691 1.149 -0.458 0.000 3.599 0.028 H162 #27 H51 #17 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022 H162 #27 H52 #18 2.295 0.223 0.452 -0.230 0.000 2.970 0.022 H163 #28 S2 #2 4.378 -0.033 0.011 -0.044 0.000 3.929 0.044 H163 #28 C3 #3 2.690 0.504 0.887 -0.384 0.000 3.633 0.027 H163 #28 C5 #5 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H163 #28 N7 #7 2.625 0.465 0.858 -0.393 0.000 3.489 0.031 H163 #28 C8 #8 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CABWEH10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C10 #2 37 O1 #3 32 O2 #4 32 C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 H11 #14 5 H12 #15 5 H3 #16 5 H41 #17 5 H42 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 C10 #2 CB O1 #3 O2S O2 #4 O2S C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB H11 #14 HC H12 #15 HC H3 #16 HC H41 #17 HC H42 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 C10 #2 -0.150 O1 #3 -0.650 O2 #4 -0.650 C1 #5 0.243 C2 #6 -0.167 C3 #7 -0.288 C4 #8 0.243 C5 #9 0.028 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 H11 #14 0.000 H12 #15 0.000 H3 #16 0.150 H41 #17 0.000 H42 #18 0.000 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C10 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H11 #14 0.000 H12 #15 0.000 H3 #16 0.000 H41 #17 0.000 H42 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.52122 Bond Stretching 2.00595 Angle Bending 3.15748 Out-of-Plane Bending 0.00701 Stretch-Bend 0.07253 Bond Torsion Rotatable Bonds 3.22588 Ring Bonds -0.14422 Total Torsion 3.08166 Nonbonded vdW Repulsion 38.27429 vdW Attraction -19.90317 Net vdW 18.37112 Electrostatic 37.82546 RMS gradient = 1.79E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #4 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 C1 #5 18 1 0 1.789 1.772 0.017 0.063 3.258 S1 #1 C4 #8 18 1 0 1.786 1.772 0.014 0.047 3.258 C10 #2 C5 #9 37 37 0 1.403 1.374 0.029 0.314 5.573 C10 #2 C9 #13 37 37 0 1.399 1.374 0.025 0.231 5.573 C10 #2 H10 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C1 #5 C2 #6 1 2 0 1.504 1.482 0.022 0.153 4.539 C1 #5 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #5 H12 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.088 9.505 C2 #6 C5 #9 2 37 1 1.475 1.449 0.026 0.229 5.007 C3 #7 C4 #8 2 1 0 1.495 1.482 0.013 0.055 4.539 C3 #7 H3 #16 2 5 0 1.084 1.083 0.001 0.001 5.170 C4 #8 H41 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #8 H42 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #9 C6 #10 37 37 0 1.404 1.374 0.030 0.341 5.573 C6 #10 C7 #11 37 37 0 1.398 1.374 0.024 0.222 5.573 C6 #10 H6 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 C8 #12 37 37 0 1.391 1.374 0.017 0.119 5.573 C7 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.392 1.374 0.018 0.122 5.573 C8 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #13 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.0059 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.264 120.924 0.340 0.004 1.569 O1 S1 #1 C1 32 18 1 0 108.788 107.066 1.722 0.093 1.446 O1 S1 #1 C4 32 18 1 0 108.654 107.066 1.588 0.079 1.446 O2 S1 #1 C1 32 18 1 0 108.781 107.066 1.715 0.092 1.446 O2 S1 #1 C4 32 18 1 0 108.724 107.066 1.658 0.086 1.446 C1 S1 #1 C4 1 18 1 0 98.162 101.166 -3.004 0.248 1.230 C5 C10 #2 C9 37 37 37 0 120.951 119.977 0.974 0.014 0.669 C5 C10 #2 H10 37 37 5 0 121.194 120.571 0.623 0.005 0.563 C9 C10 #2 H10 37 37 5 0 117.847 120.571 -2.724 0.093 0.563 S1 C1 #5 C2 18 1 2 0 103.982 105.110 -1.128 0.033 1.188 S1 C1 #5 H11 18 1 5 0 108.587 106.855 1.732 0.043 0.663 S1 C1 #5 H12 18 1 5 0 107.896 106.855 1.041 0.016 0.663 C2 C1 #5 H11 2 1 5 0 112.205 110.292 1.913 0.050 0.632 C2 C1 #5 H12 2 1 5 0 112.569 110.292 2.277 0.071 0.632 H11 C1 #5 H12 5 1 5 0 111.188 108.836 2.352 0.062 0.516 C1 C2 #6 C3 1 2 2 0 116.368 122.141 -5.773 0.511 0.672 C1 C2 #6 C5 1 2 37 1 119.902 116.064 3.838 0.227 0.721 C3 C2 #6 C5 2 2 37 1 123.724 117.508 6.216 0.485 0.598 C2 C3 #7 C4 2 2 1 0 117.426 122.141 -4.715 0.338 0.672 C2 C3 #7 H3 2 2 5 0 123.539 121.004 2.535 0.074 0.535 C4 C3 #7 H3 1 2 5 0 119.032 120.108 -1.076 0.011 0.446 S1 C4 #8 C3 18 1 2 0 103.884 105.110 -1.226 0.039 1.188 S1 C4 #8 H41 18 1 5 0 109.148 106.855 2.293 0.075 0.663 S1 C4 #8 H42 18 1 5 0 109.260 106.855 2.405 0.083 0.663 C3 C4 #8 H41 2 1 5 0 111.692 110.292 1.400 0.027 0.632 C3 C4 #8 H42 2 1 5 0 111.501 110.292 1.209 0.020 0.632 H41 C4 #8 H42 5 1 5 0 111.073 108.836 2.237 0.056 0.516 C10 C5 #9 C2 37 37 2 1 121.015 119.695 1.320 0.027 0.712 C10 C5 #9 C6 37 37 37 0 118.036 119.977 -1.941 0.056 0.669 C2 C5 #9 C6 2 37 37 1 120.930 119.695 1.235 0.024 0.712 C5 C6 #10 C7 37 37 37 0 121.037 119.977 1.060 0.016 0.669 C5 C6 #10 H6 37 37 5 0 120.800 120.571 0.229 0.001 0.563 C7 C6 #10 H6 37 37 5 0 118.155 120.571 -2.416 0.073 0.563 C6 C7 #11 C8 37 37 37 0 120.080 119.977 0.103 0.000 0.669 C6 C7 #11 H7 37 37 5 0 119.929 120.571 -0.642 0.005 0.563 C8 C7 #11 H7 37 37 5 0 119.991 120.571 -0.580 0.004 0.563 C7 C8 #12 C9 37 37 37 0 119.725 119.977 -0.252 0.001 0.669 C7 C8 #12 H8 37 37 5 0 120.135 120.571 -0.436 0.002 0.563 C9 C8 #12 H8 37 37 5 0 120.139 120.571 -0.432 0.002 0.563 C10 C9 #13 C8 37 37 37 0 120.167 119.977 0.190 0.001 0.669 C10 C9 #13 H9 37 37 5 0 119.912 120.571 -0.659 0.005 0.563 C8 C9 #13 H9 37 37 5 0 119.921 120.571 -0.650 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 3.1575 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.264 0.340 0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 121.264 0.340 0.001 0.000 0.404 O1 S1 #1 C1 32 18 1 0 108.788 1.722 0.001 0.002 0.390 C1 S1 #1 O1 1 18 32 0 108.788 1.722 0.017 -0.007 -0.091 O1 S1 #1 C4 32 18 1 0 108.654 1.588 0.001 0.002 0.390 C4 S1 #1 O1 1 18 32 0 108.654 1.588 0.014 -0.005 -0.091 O2 S1 #1 C1 32 18 1 0 108.781 1.715 0.001 0.002 0.390 C1 S1 #1 O2 1 18 32 0 108.781 1.715 0.017 -0.007 -0.091 O2 S1 #1 C4 32 18 1 0 108.724 1.658 0.001 0.002 0.390 C4 S1 #1 O2 1 18 32 0 108.724 1.658 0.014 -0.005 -0.091 C1 S1 #1 C4 1 18 1 0 98.162 -3.004 0.017 -0.003 0.023 C4 S1 #1 C1 1 18 1 0 98.162 -3.004 0.014 -0.002 0.023 C5 C10 #2 C9 37 37 37 0 120.951 0.974 0.029 -0.029 -0.411 C9 C10 #2 C5 37 37 37 0 120.951 0.974 0.025 -0.025 -0.411 C5 C10 #2 H10 37 37 5 0 121.194 0.623 0.029 0.011 0.250 H10 C10 #2 C5 5 37 37 0 121.194 0.623 0.003 0.001 0.279 C9 C10 #2 H10 37 37 5 0 117.847 -2.724 0.025 -0.042 0.250 H10 C10 #2 C9 5 37 37 0 117.847 -2.724 0.003 -0.006 0.279 S1 C1 #5 C2 18 1 2 0 103.982 -1.128 0.017 -0.024 0.500 C2 C1 #5 S1 2 1 18 0 103.982 -1.128 0.022 -0.019 0.300 S1 C1 #5 H11 18 1 5 0 108.587 1.732 0.017 0.016 0.218 H11 C1 #5 S1 5 1 18 0 108.587 1.732 0.000 0.000 0.121 S1 C1 #5 H12 18 1 5 0 107.896 1.041 0.017 0.009 0.218 H12 C1 #5 S1 5 1 18 0 107.896 1.041 0.000 0.000 0.121 C2 C1 #5 H11 2 1 5 0 112.205 1.913 0.022 0.025 0.234 H11 C1 #5 C2 5 1 2 0 112.205 1.913 0.000 0.000 0.088 C2 C1 #5 H12 2 1 5 0 112.569 2.277 0.022 0.030 0.234 H12 C1 #5 C2 5 1 2 0 112.569 2.277 0.000 0.000 0.088 H11 C1 #5 H12 5 1 5 0 111.188 2.352 0.000 0.000 0.115 H12 C1 #5 H11 5 1 5 0 111.188 2.352 0.000 0.000 0.115 C1 C2 #6 C3 1 2 2 0 116.368 -5.773 0.022 -0.065 0.203 C3 C2 #6 C1 2 2 1 0 116.368 -5.773 0.011 -0.034 0.207 C1 C2 #6 C5 1 2 37 2 119.902 3.838 0.022 0.052 0.246 C5 C2 #6 C1 37 2 1 2 119.902 3.838 0.026 0.065 0.260 C3 C2 #6 C5 2 2 37 2 123.724 6.216 0.011 0.026 0.143 C5 C2 #6 C3 37 2 2 2 123.724 6.216 0.026 0.069 0.172 C2 C3 #7 C4 2 2 1 0 117.426 -4.715 0.011 -0.028 0.207 C4 C3 #7 C2 1 2 2 0 117.426 -4.715 0.013 -0.032 0.203 C2 C3 #7 H3 2 2 5 0 123.539 2.535 0.011 0.015 0.207 H3 C3 #7 C2 5 2 2 0 123.539 2.535 0.001 0.001 0.157 C4 C3 #7 H3 1 2 5 0 119.032 -1.076 0.013 -0.008 0.215 H3 C3 #7 C4 5 2 1 0 119.032 -1.076 0.001 0.000 0.128 S1 C4 #8 C3 18 1 2 0 103.884 -1.226 0.014 -0.022 0.500 C3 C4 #8 S1 2 1 18 0 103.884 -1.226 0.013 -0.012 0.300 S1 C4 #8 H41 18 1 5 0 109.148 2.293 0.014 0.018 0.218 H41 C4 #8 S1 5 1 18 0 109.148 2.293 -0.001 -0.001 0.121 S1 C4 #8 H42 18 1 5 0 109.260 2.405 0.014 0.019 0.218 H42 C4 #8 S1 5 1 18 0 109.260 2.405 -0.001 -0.001 0.121 C3 C4 #8 H41 2 1 5 0 111.692 1.400 0.013 0.011 0.234 H41 C4 #8 C3 5 1 2 0 111.692 1.400 -0.001 0.000 0.088 C3 C4 #8 H42 2 1 5 0 111.501 1.209 0.013 0.009 0.234 H42 C4 #8 C3 5 1 2 0 111.501 1.209 -0.001 0.000 0.088 H41 C4 #8 H42 5 1 5 0 111.073 2.237 -0.001 -0.001 0.115 H42 C4 #8 H41 5 1 5 0 111.073 2.237 -0.001 -0.001 0.115 C10 C5 #9 C2 37 37 2 1 121.015 1.320 0.029 0.022 0.235 C2 C5 #9 C10 2 37 37 1 121.015 1.320 0.026 0.028 0.321 C10 C5 #9 C6 37 37 37 0 118.036 -1.941 0.029 0.058 -0.411 C6 C5 #9 C10 37 37 37 0 118.036 -1.941 0.030 0.060 -0.411 C2 C5 #9 C6 2 37 37 1 120.930 1.235 0.026 0.026 0.321 C6 C5 #9 C2 37 37 2 1 120.930 1.235 0.030 0.022 0.235 C5 C6 #10 C7 37 37 37 0 121.037 1.060 0.030 -0.033 -0.411 C7 C6 #10 C5 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411 C5 C6 #10 H6 37 37 5 0 120.800 0.229 0.030 0.004 0.250 H6 C6 #10 C5 5 37 37 0 120.800 0.229 0.004 0.001 0.279 C7 C6 #10 H6 37 37 5 0 118.155 -2.416 0.024 -0.037 0.250 H6 C6 #10 C7 5 37 37 0 118.155 -2.416 0.004 -0.006 0.279 C6 C7 #11 C8 37 37 37 0 120.080 0.103 0.024 -0.003 -0.411 C8 C7 #11 C6 37 37 37 0 120.080 0.103 0.017 -0.002 -0.411 C6 C7 #11 H7 37 37 5 0 119.929 -0.642 0.024 -0.010 0.250 H7 C7 #11 C6 5 37 37 0 119.929 -0.642 0.003 -0.001 0.279 C8 C7 #11 H7 37 37 5 0 119.991 -0.580 0.017 -0.006 0.250 H7 C7 #11 C8 5 37 37 0 119.991 -0.580 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.725 -0.252 0.017 0.005 -0.411 C9 C8 #12 C7 37 37 37 0 119.725 -0.252 0.018 0.005 -0.411 C7 C8 #12 H8 37 37 5 0 120.135 -0.436 0.017 -0.005 0.250 H8 C8 #12 C7 5 37 37 0 120.135 -0.436 0.003 -0.001 0.279 C9 C8 #12 H8 37 37 5 0 120.139 -0.432 0.018 -0.005 0.250 H8 C8 #12 C9 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279 C10 C9 #13 C8 37 37 37 0 120.167 0.190 0.025 -0.005 -0.411 C8 C9 #13 C10 37 37 37 0 120.167 0.190 0.018 -0.003 -0.411 C10 C9 #13 H9 37 37 5 0 119.912 -0.659 0.025 -0.010 0.250 H9 C9 #13 C10 5 37 37 0 119.912 -0.659 0.003 -0.002 0.279 C8 C9 #13 H9 37 37 5 0 119.921 -0.650 0.018 -0.007 0.250 H9 C9 #13 C8 5 37 37 0 119.921 -0.650 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0725 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 C10 C9 H10 #23 37 37 37 5 -0.930 0.000 0.015 C5 C10 H10 C9 #13 37 37 5 37 0.933 0.000 0.015 C9 C10 H10 C5 #9 37 37 5 37 -0.902 0.000 0.015 C1 C2 C3 C5 #9 1 2 2 37 -0.733 0.000 0.032 C1 C2 C5 C3 #7 1 2 37 2 0.758 0.000 0.032 C3 C2 C5 C1 #5 2 2 37 1 -0.790 0.000 0.032 C2 C3 C4 H3 #16 2 2 1 5 -0.534 0.000 0.013 C2 C3 H3 C4 #8 2 2 5 1 0.568 0.000 0.013 C4 C3 H3 C2 #6 1 2 5 2 -0.542 0.000 0.013 C10 C5 C2 C6 #10 37 37 2 37 1.378 0.001 0.031 C10 C5 C6 C2 #6 37 37 37 2 -1.338 0.001 0.031 C2 C5 C6 C10 #2 2 37 37 37 1.377 0.001 0.031 C5 C6 C7 H6 #19 37 37 37 5 -0.908 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 0.906 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 -0.883 0.000 0.015 C6 C7 C8 H7 #20 37 37 37 5 -0.284 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 0.284 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 -0.284 0.000 0.015 C7 C8 C9 H8 #21 37 37 37 5 -0.127 0.000 0.015 C7 C8 H8 C9 #13 37 37 5 37 0.128 0.000 0.015 C9 C8 H8 C7 #11 37 37 5 37 -0.128 0.000 0.015 C10 C9 C8 H9 #22 37 37 37 5 -0.098 0.000 0.015 C10 C9 H9 C8 #12 37 37 5 37 0.098 0.000 0.015 C8 C9 H9 C10 #2 37 37 5 37 -0.098 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0070 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C2 #6 C3 18 1 2 2 5 3.516 -0.645 0.000 0.000 -0.650 S1 C1 #5 C2 #6 C5 18 1 2 37 2 -177.330 0.000 0.000 0.000 0.000 S1 C4 #8 C3 #7 C2 18 1 2 2 5 -1.877 -0.648 0.000 0.000 -0.650 S1 C4 #8 C3 #7 H3 18 1 2 5 0 178.733 0.000 0.000 0.000 0.000 C10 C5 #9 C2 #6 C1 37 37 2 1 1 -33.435 0.864 0.000 2.952 -0.079 C10 C5 #9 C2 #6 C3 37 37 2 2 1 145.655 0.757 0.000 1.542 0.434 C10 C5 #9 C6 #10 C7 37 37 37 37 0 -0.608 0.001 0.000 7.000 0.000 C10 C5 #9 C6 #10 H6 37 37 37 5 0 178.334 0.006 0.000 7.000 0.000 C10 C9 #13 C8 #12 C7 37 37 37 37 0 -0.077 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H8 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #5 C2 32 18 1 2 0 109.018 0.092 0.000 0.000 0.100 O1 S1 #1 C1 #5 H11 32 18 1 5 0 -10.628 0.379 0.000 0.585 0.388 O1 S1 #1 C1 #5 H12 32 18 1 5 0 -131.245 0.686 0.000 0.585 0.388 O1 S1 #1 C4 #8 C3 32 18 1 2 0 -109.651 0.093 0.000 0.000 0.100 O1 S1 #1 C4 #8 H41 32 18 1 5 0 9.615 0.380 0.000 0.585 0.388 O1 S1 #1 C4 #8 H42 32 18 1 5 0 131.251 0.686 0.000 0.585 0.388 O2 S1 #1 C1 #5 C2 32 18 1 2 0 -116.979 0.099 0.000 0.000 0.100 O2 S1 #1 C1 #5 H11 32 18 1 5 0 123.376 0.793 0.000 0.585 0.388 O2 S1 #1 C1 #5 H12 32 18 1 5 0 2.759 0.387 0.000 0.585 0.388 O2 S1 #1 C4 #8 C3 32 18 1 2 0 116.498 0.099 0.000 0.000 0.100 O2 S1 #1 C4 #8 H41 32 18 1 5 0 -124.236 0.783 0.000 0.585 0.388 O2 S1 #1 C4 #8 H42 32 18 1 5 0 -2.601 0.387 0.000 0.585 0.388 C1 S1 #1 C4 #8 C3 1 18 1 2 5 3.417 0.111 0.000 0.000 0.112 C1 S1 #1 C4 #8 H41 1 18 1 5 0 122.683 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #8 H42 1 18 1 5 0 -115.681 0.000 0.000 0.000 0.000 C1 C2 #6 C3 #7 C4 1 2 2 1 5 -1.135 0.005 0.000 12.000 0.000 C1 C2 #6 C3 #7 H3 1 2 2 5 0 178.225 0.012 0.000 12.000 0.000 C1 C2 #6 C5 #9 C6 1 2 37 37 1 144.958 0.923 0.000 2.952 -0.079 C2 C1 #5 S1 #1 C4 2 1 18 1 5 -3.943 0.111 0.000 0.000 0.112 C2 C3 #7 C4 #8 H41 2 2 1 5 0 -119.391 -0.719 0.501 -0.410 -0.535 C2 C3 #7 C4 #8 H42 2 2 1 5 0 115.677 -0.719 0.501 -0.410 -0.535 C2 C5 #9 C10 #2 C9 2 37 37 37 0 179.108 0.002 0.000 7.000 0.000 C2 C5 #9 C10 #2 H10 2 37 37 5 0 -1.980 0.008 0.000 7.000 0.000 C2 C5 #9 C6 #10 C7 2 37 37 37 0 -179.048 0.002 0.000 7.000 0.000 C2 C5 #9 C6 #10 H6 2 37 37 5 0 -0.105 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 H11 2 2 1 5 0 120.673 -0.715 0.501 -0.410 -0.535 C3 C2 #6 C1 #5 H12 2 2 1 5 0 -112.998 -0.712 0.501 -0.410 -0.535 C3 C2 #6 C5 #9 C6 2 2 37 37 1 -35.952 0.682 0.000 1.542 0.434 C4 S1 #1 C1 #5 H11 1 18 1 5 0 -123.589 0.000 0.000 0.000 0.000 C4 S1 #1 C1 #5 H12 1 18 1 5 0 115.794 0.000 0.000 0.000 0.000 C4 C3 #7 C2 #6 C5 1 2 2 37 0 179.746 0.000 0.000 12.000 0.000 C5 C10 #2 C9 #13 C8 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000 C5 C10 #2 C9 #13 H9 37 37 37 5 0 179.550 0.000 0.000 7.000 0.000 C5 C2 #6 C1 #5 H11 37 2 1 5 2 -60.173 0.000 0.000 0.000 0.000 C5 C2 #6 C1 #5 H12 37 2 1 5 2 66.156 0.000 0.000 0.000 0.000 C5 C2 #6 C3 #7 H3 37 2 2 5 0 -0.894 0.003 0.000 12.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000 C6 C5 #9 C10 #2 C9 37 37 37 37 0 0.670 0.001 0.000 7.000 0.000 C6 C5 #9 C10 #2 H10 37 37 37 5 0 179.582 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H9 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 -178.757 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #2 H10 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.533 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H41 5 2 1 5 0 61.219 -0.562 -0.523 -0.228 0.208 H3 C3 #7 C4 #8 H42 5 2 1 5 0 -63.713 -0.559 -0.523 -0.228 0.208 H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.915 0.002 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.320 0.000 0.000 7.000 0.000 H8 C8 #12 C9 #13 H9 5 37 37 5 0 0.183 0.000 0.000 7.000 0.000 H9 C9 #13 C10 #2 H10 5 37 37 5 0 0.602 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.0817 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.422 18.371 38.274 -19.903 37.825 3.226 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #2 S1 #1 4.729 -0.084 0.021 -0.104 -11.358 4.100 0.133 C1 #5 C10 #2 3.036 1.130 2.024 -0.894 -2.947 4.075 0.067 C2 #6 O1 #3 3.491 0.012 0.303 -0.290 7.617 3.955 0.064 C2 #6 O2 #4 3.563 -0.018 0.236 -0.254 7.464 3.955 0.064 C3 #7 C10 #2 3.686 0.021 0.335 -0.314 2.882 4.193 0.068 C3 #7 O1 #3 3.485 0.015 0.308 -0.293 13.197 3.955 0.064 C3 #7 O2 #4 3.549 -0.012 0.249 -0.261 12.965 3.955 0.064 C5 #9 S1 #1 4.027 -0.132 0.168 -0.300 1.890 4.100 0.133 C5 #9 C4 #8 3.828 -0.054 0.146 -0.200 0.444 4.075 0.067 C6 #10 C1 #5 3.795 -0.049 0.163 -0.212 -2.365 4.075 0.067 C6 #10 C3 #7 3.030 1.675 2.782 -1.108 3.496 4.193 0.068 C6 #10 C4 #8 4.484 -0.052 0.019 -0.071 -2.674 4.075 0.067 C7 #11 C10 #2 2.785 4.103 5.998 -1.895 1.977 4.193 0.068 C7 #11 C2 #6 3.792 -0.023 0.238 -0.261 1.620 4.193 0.068 C7 #11 C3 #7 4.404 -0.062 0.036 -0.098 3.223 4.193 0.068 C8 #12 C2 #6 4.294 -0.066 0.050 -0.116 1.910 4.193 0.068 C8 #12 C5 #9 2.819 3.634 5.385 -1.752 -0.370 4.193 0.068 C9 #13 C1 #5 4.403 -0.056 0.024 -0.080 -2.722 4.075 0.067 C9 #13 C2 #6 3.791 -0.023 0.238 -0.261 1.620 4.193 0.068 C9 #13 C6 #10 2.782 4.134 6.039 -1.905 1.978 4.193 0.068 H11 #14 C10 #2 3.253 0.029 0.162 -0.133 0.000 3.793 0.025 H11 #14 O1 #3 2.636 0.293 0.631 -0.338 0.000 3.368 0.034 H11 #14 O2 #4 3.363 -0.034 0.035 -0.070 0.000 3.368 0.034 H11 #14 C3 #7 3.169 0.061 0.219 -0.158 0.000 3.793 0.025 H11 #14 C4 #8 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H11 #14 C5 #9 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H11 #14 C6 #10 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025 H12 #15 C10 #2 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H12 #15 O1 #3 3.401 -0.034 0.030 -0.065 0.000 3.368 0.034 H12 #15 O2 #4 2.614 0.333 0.690 -0.357 0.000 3.368 0.034 H12 #15 C3 #7 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H12 #15 C4 #8 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H12 #15 C5 #9 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H3 #16 S1 #1 3.633 -0.054 0.056 -0.110 11.053 3.643 0.054 H3 #16 C10 #2 4.061 -0.021 0.010 -0.031 -1.817 3.793 0.025 H3 #16 C1 #5 3.448 -0.026 0.048 -0.074 2.599 3.599 0.028 H3 #16 C5 #9 2.781 0.509 0.875 -0.366 0.375 3.793 0.025 H3 #16 C6 #10 2.863 0.351 0.655 -0.304 -2.565 3.793 0.025 H41 #17 O1 #3 2.639 0.288 0.623 -0.335 0.000 3.368 0.034 H41 #17 O2 #4 3.371 -0.034 0.034 -0.069 0.000 3.368 0.034 H41 #17 C1 #5 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H41 #17 C2 #6 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H41 #17 H3 #16 2.623 0.004 0.100 -0.097 0.000 2.970 0.022 H42 #18 O1 #3 3.411 -0.034 0.029 -0.063 0.000 3.368 0.034 H42 #18 O2 #4 2.635 0.294 0.632 -0.338 0.000 3.368 0.034 H42 #18 C1 #5 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H42 #18 C2 #6 3.135 0.078 0.247 -0.169 0.000 3.793 0.025 H42 #18 H3 #16 2.635 0.001 0.095 -0.094 0.000 2.970 0.022 H6 #19 C10 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #19 C2 #6 2.739 0.612 1.015 -0.403 -2.232 3.793 0.025 H6 #19 C3 #7 2.812 0.444 0.785 -0.341 -5.016 3.793 0.025 H6 #19 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H6 #19 C9 #13 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #19 H3 #16 2.413 0.097 0.263 -0.166 3.034 2.970 0.022 H7 #20 C10 #2 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H7 #20 C5 #9 3.421 -0.007 0.089 -0.096 0.306 3.793 0.025 H7 #20 C9 #13 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H7 #20 H6 #19 2.454 0.069 0.218 -0.149 2.238 2.970 0.022 H8 #21 C10 #2 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #21 C5 #9 3.906 -0.024 0.017 -0.041 0.358 3.793 0.025 H8 #21 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H9 #22 C5 #9 3.419 -0.007 0.090 -0.097 0.306 3.793 0.025 H9 #22 C6 #10 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H9 #22 C7 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H9 #22 H8 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #23 C1 #5 2.771 0.304 0.610 -0.306 4.298 3.599 0.028 H10 #23 C2 #6 2.746 0.593 0.989 -0.396 -2.226 3.793 0.025 H10 #23 C3 #7 3.979 -0.023 0.013 -0.036 -3.563 3.793 0.025 H10 #23 C6 #10 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #23 C7 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H10 #23 C8 #12 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H10 #23 H11 #14 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #23 H12 #15 2.317 0.192 0.408 -0.216 0.000 2.970 0.022 H10 #23 H9 #22 2.449 0.072 0.223 -0.151 2.243 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CAFORM07 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 41 O3 #2 32 O4 #3 32 H2 #4 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CO2M O3 #2 O2CM O4 #3 O2CM H2 #4 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 1.020 O3 #2 -0.900 O4 #3 -0.900 H2 #4 -0.220 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 O3 #2 -0.500 O4 #3 -0.500 H2 #4 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.01281 Bond Stretching 0.00295 Angle Bending 0.01574 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00588 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 7.71E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 O3 #2 41 32 0 1.260 1.261 -0.001 0.001 9.756 C2 #1 O4 #3 41 32 0 1.260 1.261 -0.001 0.001 9.756 C2 #1 H2 #4 41 5 0 1.142 1.144 -0.002 0.001 3.256 TOTAL BOND STRAIN ENERGY = 0.0029 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O3 C2 #1 O4 32 41 32 0 131.019 130.600 0.419 0.005 1.181 O3 C2 #1 H2 32 41 5 0 114.491 113.960 0.531 0.006 0.912 O4 C2 #1 H2 32 41 5 0 114.491 113.960 0.531 0.006 0.912 TOTAL ANGLE STRAIN ENERGY = 0.0157 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O3 C2 #1 O4 32 41 32 0 131.019 0.419 -0.001 -0.001 0.652 O4 C2 #1 O3 32 41 32 0 131.019 0.419 -0.001 -0.001 0.652 O3 C2 #1 H2 32 41 5 0 114.491 0.531 -0.001 -0.001 0.852 H2 C2 #1 O3 5 41 32 0 114.491 0.531 -0.002 -0.001 0.276 O4 C2 #1 H2 32 41 5 0 114.491 0.531 -0.001 -0.001 0.852 H2 C2 #1 O4 5 41 32 0 114.491 0.531 -0.002 -0.001 0.276 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0059 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C2 O4 H2 #4 32 41 32 5 0.000 0.000 0.158 O3 C2 H2 O4 #3 32 41 5 32 0.000 0.000 0.158 O4 C2 H2 O3 #2 32 41 5 32 0.000 0.000 0.158 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CAGREH10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 6 O3 #5 32 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 9 C1 #10 3 C2 #11 37 C3 #12 37 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO4 S2 #2 SO3 O1 #3 OSO3 O2 #4 OSO3 O3 #5 O2S O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 N=C C1 #10 C=N C2 #11 CB C3 #12 CB C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.667 S2 #2 1.672 O1 #3 -0.334 O2 #4 -0.367 O3 #5 -0.650 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.638 C1 #10 0.514 C2 #11 0.086 C3 #12 -0.150 C4 #13 -0.150 C5 #14 -0.150 C6 #15 -0.150 C7 #16 -0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -259.51340 Bond Stretching 3.29439 Angle Bending 6.48107 Out-of-Plane Bending 0.00494 Stretch-Bend 0.57974 Bond Torsion Rotatable Bonds 0.00180 Ring Bonds 3.57584 Total Torsion 3.57765 Nonbonded vdW Repulsion 46.30737 vdW Attraction -24.02829 Net vdW 22.27907 Electrostatic -295.73026 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 6 0 1.614 1.630 -0.016 0.104 5.326 S1 #1 O2 #4 18 6 0 1.591 1.630 -0.039 0.630 5.326 S1 #1 O3 #5 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O4 #6 18 32 0 1.447 1.450 -0.003 0.008 10.748 S2 #2 O2 #4 18 6 0 1.590 1.630 -0.040 0.678 5.326 S2 #2 O5 #7 18 32 0 1.447 1.450 -0.003 0.008 10.748 S2 #2 O6 #8 18 32 0 1.445 1.450 -0.005 0.017 10.748 S2 #2 N1 #9 18 9 0 1.608 1.626 -0.018 0.113 4.465 O1 #3 C1 #10 6 3 0 1.336 1.355 -0.019 0.164 5.801 N1 #9 C1 #10 9 3 0 1.284 1.290 -0.006 0.024 10.077 C1 #10 C2 #11 3 37 1 1.483 1.457 0.026 0.214 4.488 C2 #11 C3 #12 37 37 0 1.402 1.374 0.028 0.303 5.573 C2 #11 C7 #16 37 37 0 1.402 1.374 0.028 0.305 5.573 C3 #12 C4 #13 37 37 0 1.397 1.374 0.023 0.195 5.573 C3 #12 H3 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #13 C5 #14 37 37 0 1.393 1.374 0.019 0.145 5.573 C4 #13 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #14 C6 #15 37 37 0 1.394 1.374 0.020 0.151 5.573 C5 #14 H5 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #15 C7 #16 37 37 0 1.397 1.374 0.023 0.207 5.573 C6 #15 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #16 H7 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 3.2944 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 6 0 104.534 103.052 1.482 0.092 1.922 O1 S1 #1 O3 6 18 32 0 106.655 108.063 -1.408 0.081 1.837 O1 S1 #1 O4 6 18 32 0 108.315 108.063 0.252 0.003 1.837 O2 S1 #1 O3 6 18 32 0 107.232 108.063 -0.831 0.028 1.837 O2 S1 #1 O4 6 18 32 0 109.037 108.063 0.974 0.038 1.837 O3 S1 #1 O4 32 18 32 0 120.008 120.924 -0.916 0.029 1.569 O2 S2 #2 O5 6 18 32 0 107.519 108.063 -0.544 0.012 1.837 O2 S2 #2 O6 6 18 32 0 109.152 108.063 1.089 0.047 1.837 O2 S2 #2 N1 6 18 9 0 99.520 97.446 2.074 0.178 1.916 O5 S2 #2 O6 32 18 32 0 120.766 120.924 -0.158 0.001 1.569 O5 S2 #2 N1 32 18 9 0 108.612 109.945 -1.333 0.062 1.583 O6 S2 #2 N1 32 18 9 0 109.176 109.945 -0.769 0.021 1.583 S1 O1 #3 C1 18 6 3 0 121.835 121.468 0.367 0.004 1.274 S1 O2 #4 S2 18 6 18 0 118.390 125.242 -6.852 1.438 1.334 S2 N1 #9 C1 18 9 3 0 119.718 114.743 4.975 0.631 1.205 O1 C1 #10 N1 6 3 9 0 125.068 119.478 5.590 0.839 1.275 O1 C1 #10 C2 6 3 37 1 111.622 102.881 8.741 1.271 0.808 N1 C1 #10 C2 9 3 37 1 123.304 119.569 3.735 0.297 0.997 C1 C2 #11 C3 3 37 37 1 118.781 114.475 4.306 0.315 0.798 C1 C2 #11 C7 3 37 37 1 121.957 114.475 7.482 0.928 0.798 C3 C2 #11 C7 37 37 37 0 119.261 119.977 -0.716 0.008 0.669 C2 C3 #12 C4 37 37 37 0 120.331 119.977 0.354 0.002 0.669 C2 C3 #12 H3 37 37 5 0 120.949 120.571 0.378 0.002 0.563 C4 C3 #12 H3 37 37 5 0 118.720 120.571 -1.851 0.043 0.563 C3 C4 #13 C5 37 37 37 0 120.049 119.977 0.072 0.000 0.669 C3 C4 #13 H4 37 37 5 0 119.988 120.571 -0.583 0.004 0.563 C5 C4 #13 H4 37 37 5 0 119.963 120.571 -0.608 0.005 0.563 C4 C5 #14 C6 37 37 37 0 120.025 119.977 0.048 0.000 0.669 C4 C5 #14 H5 37 37 5 0 119.975 120.571 -0.596 0.004 0.563 C6 C5 #14 H5 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C5 C6 #15 C7 37 37 37 0 120.162 119.977 0.185 0.001 0.669 C5 C6 #15 H6 37 37 5 0 119.835 120.571 -0.736 0.007 0.563 C7 C6 #15 H6 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C2 C7 #16 C6 37 37 37 0 120.172 119.977 0.195 0.001 0.669 C2 C7 #16 H7 37 37 5 0 121.625 120.571 1.054 0.014 0.563 C6 C7 #16 H7 37 37 5 0 118.203 120.571 -2.368 0.070 0.563 TOTAL ANGLE STRAIN ENERGY = 6.4811 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 6 0 104.534 1.482 -0.016 -0.005 0.088 O2 S1 #1 O1 6 18 6 0 104.534 1.482 -0.039 -0.013 0.088 O1 S1 #1 O3 6 18 32 0 106.655 -1.408 -0.016 0.007 0.123 O3 S1 #1 O1 32 18 6 0 106.655 -1.408 0.000 0.000 0.369 O1 S1 #1 O4 6 18 32 0 108.315 0.252 -0.016 -0.001 0.123 O4 S1 #1 O1 32 18 6 0 108.315 0.252 -0.003 -0.001 0.369 O2 S1 #1 O3 6 18 32 0 107.232 -0.831 -0.039 0.010 0.123 O3 S1 #1 O2 32 18 6 0 107.232 -0.831 0.000 0.000 0.369 O2 S1 #1 O4 6 18 32 0 109.037 0.974 -0.039 -0.012 0.123 O4 S1 #1 O2 32 18 6 0 109.037 0.974 -0.003 -0.003 0.369 O3 S1 #1 O4 32 18 32 0 120.008 -0.916 0.000 0.000 0.404 O4 S1 #1 O3 32 18 32 0 120.008 -0.916 -0.003 0.003 0.404 O2 S2 #2 O5 6 18 32 0 107.519 -0.544 -0.040 0.007 0.123 O5 S2 #2 O2 32 18 6 0 107.519 -0.544 -0.003 0.002 0.369 O2 S2 #2 O6 6 18 32 0 109.152 1.089 -0.040 -0.014 0.123 O6 S2 #2 O2 32 18 6 0 109.152 1.089 -0.005 -0.005 0.369 O2 S2 #2 N1 6 18 9 0 99.520 2.074 -0.040 -0.063 0.300 N1 S2 #2 O2 9 18 6 0 99.520 2.074 -0.018 -0.029 0.300 O5 S2 #2 O6 32 18 32 0 120.766 -0.158 -0.003 0.001 0.404 O6 S2 #2 O5 32 18 32 0 120.766 -0.158 -0.005 0.001 0.404 O5 S2 #2 N1 32 18 9 0 108.612 -1.333 -0.003 0.003 0.300 N1 S2 #2 O5 9 18 32 0 108.612 -1.333 -0.018 0.018 0.300 O6 S2 #2 N1 32 18 9 0 109.176 -0.769 -0.005 0.003 0.300 N1 S2 #2 O6 9 18 32 0 109.176 -0.769 -0.018 0.011 0.300 S1 O1 #3 C1 18 6 3 0 121.835 0.367 -0.016 -0.007 0.500 C1 O1 #3 S1 3 6 18 0 121.835 0.367 -0.019 -0.005 0.300 S1 O2 #4 S2 18 6 18 0 118.390 -6.852 -0.039 0.335 0.500 S2 O2 #4 S1 18 6 18 0 118.390 -6.852 -0.040 0.348 0.500 S2 N1 #9 C1 18 9 3 0 119.718 4.975 -0.018 -0.115 0.500 C1 N1 #9 S2 3 9 18 0 119.718 4.975 -0.006 -0.021 0.300 O1 C1 #10 N1 6 3 9 0 125.068 5.590 -0.019 -0.082 0.300 N1 C1 #10 O1 9 3 6 0 125.068 5.590 -0.006 -0.024 0.300 O1 C1 #10 C2 6 3 37 2 111.622 8.741 -0.019 -0.149 0.350 C2 C1 #10 O1 37 3 6 2 111.622 8.741 0.026 0.102 0.175 N1 C1 #10 C2 9 3 37 2 123.304 3.735 -0.006 -0.016 0.300 C2 C1 #10 N1 37 3 9 2 123.304 3.735 0.026 0.074 0.300 C1 C2 #11 C3 3 37 37 1 118.781 4.306 0.026 0.051 0.179 C3 C2 #11 C1 37 37 3 1 118.781 4.306 0.028 0.066 0.217 C1 C2 #11 C7 3 37 37 1 121.957 7.482 0.026 0.089 0.179 C7 C2 #11 C1 37 37 3 1 121.957 7.482 0.028 0.116 0.217 C3 C2 #11 C7 37 37 37 0 119.261 -0.716 0.028 0.021 -0.411 C7 C2 #11 C3 37 37 37 0 119.261 -0.716 0.028 0.021 -0.411 C2 C3 #12 C4 37 37 37 0 120.331 0.354 0.028 -0.010 -0.411 C4 C3 #12 C2 37 37 37 0 120.331 0.354 0.023 -0.008 -0.411 C2 C3 #12 H3 37 37 5 0 120.949 0.378 0.028 0.007 0.250 H3 C3 #12 C2 5 37 37 0 120.949 0.378 0.004 0.001 0.279 C4 C3 #12 H3 37 37 5 0 118.720 -1.851 0.023 -0.026 0.250 H3 C3 #12 C4 5 37 37 0 118.720 -1.851 0.004 -0.006 0.279 C3 C4 #13 C5 37 37 37 0 120.049 0.072 0.023 -0.002 -0.411 C5 C4 #13 C3 37 37 37 0 120.049 0.072 0.019 -0.001 -0.411 C3 C4 #13 H4 37 37 5 0 119.988 -0.583 0.023 -0.008 0.250 H4 C4 #13 C3 5 37 37 0 119.988 -0.583 0.004 -0.002 0.279 C5 C4 #13 H4 37 37 5 0 119.963 -0.608 0.019 -0.007 0.250 H4 C4 #13 C5 5 37 37 0 119.963 -0.608 0.004 -0.002 0.279 C4 C5 #14 C6 37 37 37 0 120.025 0.048 0.019 -0.001 -0.411 C6 C5 #14 C4 37 37 37 0 120.025 0.048 0.020 -0.001 -0.411 C4 C5 #14 H5 37 37 5 0 119.975 -0.596 0.019 -0.007 0.250 H5 C5 #14 C4 5 37 37 0 119.975 -0.596 0.004 -0.002 0.279 C6 C5 #14 H5 37 37 5 0 120.000 -0.571 0.020 -0.007 0.250 H5 C5 #14 C6 5 37 37 0 120.000 -0.571 0.004 -0.001 0.279 C5 C6 #15 C7 37 37 37 0 120.162 0.185 0.020 -0.004 -0.411 C7 C6 #15 C5 37 37 37 0 120.162 0.185 0.023 -0.004 -0.411 C5 C6 #15 H6 37 37 5 0 119.835 -0.736 0.020 -0.009 0.250 H6 C6 #15 C5 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279 C7 C6 #15 H6 37 37 5 0 120.003 -0.568 0.023 -0.008 0.250 H6 C6 #15 C7 5 37 37 0 120.003 -0.568 0.004 -0.002 0.279 C2 C7 #16 C6 37 37 37 0 120.172 0.195 0.028 -0.006 -0.411 C6 C7 #16 C2 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411 C2 C7 #16 H7 37 37 5 0 121.625 1.054 0.028 0.019 0.250 H7 C7 #16 C2 5 37 37 0 121.625 1.054 0.003 0.002 0.279 C6 C7 #16 H7 37 37 5 0 118.203 -2.368 0.023 -0.035 0.250 H7 C7 #16 C6 5 37 37 0 118.203 -2.368 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5797 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 C2 #11 6 3 9 37 0.795 0.002 0.130 O1 C1 C2 N1 #9 6 3 37 9 -0.700 0.001 0.130 N1 C1 C2 O1 #3 9 3 37 6 0.779 0.002 0.130 C1 C2 C3 C7 #16 3 37 37 37 0.060 0.000 0.027 C1 C2 C7 C3 #12 3 37 37 37 -0.062 0.000 0.027 C3 C2 C7 C1 #10 37 37 37 3 0.060 0.000 0.027 C2 C3 C4 H3 #17 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #13 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #11 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #18 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #14 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #12 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #19 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H7 #21 37 37 37 5 -0.075 0.000 0.015 C2 C7 H7 C6 #15 37 37 5 37 0.076 0.000 0.015 C6 C7 H7 C2 #11 37 37 5 37 -0.074 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O1 #3 C1 #10 N1 18 6 3 9 0 27.745 1.192 0.000 5.500 0.000 S1 O1 #3 C1 #10 C2 18 6 3 37 2 -151.400 1.260 0.000 5.500 0.000 S1 O2 #4 S2 #2 O5 18 6 18 32 0 171.767 0.005 0.000 0.000 0.100 S1 O2 #4 S2 #2 O6 18 6 18 32 0 -55.586 0.001 0.000 0.000 0.100 S1 O2 #4 S2 #2 N1 18 6 18 9 0 58.670 0.000 0.000 0.000 0.100 S2 O2 #4 S1 #1 O1 18 6 18 6 0 -31.535 0.046 0.000 0.000 0.100 S2 O2 #4 S1 #1 O3 18 6 18 32 0 -144.514 0.064 0.000 0.000 0.100 S2 O2 #4 S1 #1 O4 18 6 18 32 0 84.115 0.035 0.000 0.000 0.100 S2 N1 #9 C1 #10 O1 18 9 3 6 0 9.101 0.400 0.000 16.000 0.000 S2 N1 #9 C1 #10 C2 18 9 3 37 0 -171.851 0.322 0.000 16.000 0.000 O1 C1 #10 C2 #11 C3 6 3 37 37 1 178.745 0.001 0.000 1.743 0.000 O1 C1 #10 C2 #11 C7 6 3 37 37 1 -1.184 0.001 0.000 1.743 0.000 O2 S1 #1 O1 #3 C1 6 18 6 3 0 -14.634 0.086 0.000 0.000 0.100 O2 S2 #2 N1 #9 C1 6 18 9 3 0 -48.334 0.000 0.000 0.000 0.000 O3 S1 #1 O1 #3 C1 32 18 6 3 0 98.756 0.072 0.000 0.000 0.100 O4 S1 #1 O1 #3 C1 32 18 6 3 0 -130.786 0.092 0.000 0.000 0.100 O5 S2 #2 N1 #9 C1 32 18 9 3 0 -160.578 0.000 0.000 0.000 0.000 O6 S2 #2 N1 #9 C1 32 18 9 3 0 65.903 0.000 0.000 0.000 0.000 N1 C1 #10 C2 #11 C3 9 3 37 37 1 -0.417 0.000 0.000 2.500 0.000 N1 C1 #10 C2 #11 C7 9 3 37 37 1 179.653 0.000 0.000 2.500 0.000 C1 C2 #11 C3 #12 C4 3 37 37 37 0 -179.881 0.000 0.000 7.000 0.000 C1 C2 #11 C3 #12 H3 3 37 37 5 0 0.148 0.000 0.000 7.000 0.000 C1 C2 #11 C7 #16 C6 3 37 37 37 0 179.876 0.000 0.000 7.000 0.000 C1 C2 #11 C7 #16 H7 3 37 37 5 0 -0.212 0.000 0.000 7.000 0.000 C2 C3 #12 C4 #13 C5 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000 C2 C3 #12 C4 #13 H4 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C2 C7 #16 C6 #15 C5 37 37 37 37 0 0.015 0.000 0.000 7.000 0.000 C2 C7 #16 C6 #15 H6 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000 C3 C2 #11 C7 #16 C6 37 37 37 37 0 -0.054 0.000 0.000 7.000 0.000 C3 C2 #11 C7 #16 H7 37 37 37 5 0 179.858 0.000 0.000 7.000 0.000 C3 C4 #13 C5 #14 C6 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000 C3 C4 #13 C5 #14 H5 37 37 37 5 0 -179.979 0.000 0.000 7.000 0.000 C4 C3 #12 C2 #11 C7 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 C7 37 37 37 37 0 0.027 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000 C5 C4 #13 C3 #12 H3 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000 C5 C6 #15 C7 #16 H7 37 37 37 5 0 -179.899 0.000 0.000 7.000 0.000 C6 C5 #14 C4 #13 H4 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 C7 C2 #11 C3 #12 H3 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.976 0.000 0.000 7.000 0.000 H3 C3 #12 C4 #13 H4 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000 H4 C4 #13 C5 #14 H5 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H5 C5 #14 C6 #15 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.076 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.5776 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -273.449 22.279 46.307 -24.028 -295.730 0.002 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S2 #2 2.871 1.926 3.581 -1.655 -47.558 3.807 0.133 O3 #5 S2 #2 3.839 -0.135 0.132 -0.267 -69.590 3.830 0.136 O4 #6 S2 #2 3.373 0.034 0.654 -0.620 -79.053 3.830 0.136 O5 #7 S1 #1 3.927 -0.132 0.098 -0.230 -67.870 3.830 0.136 O6 #8 S1 #1 3.101 0.651 1.719 -1.068 -85.660 3.830 0.136 O6 #8 O1 #3 3.128 0.044 0.417 -0.373 22.665 3.590 0.076 O6 #8 O4 #6 3.134 0.061 0.451 -0.390 44.067 3.620 0.076 N1 #9 S1 #1 2.998 1.518 3.024 -1.505 -86.926 3.899 0.137 N1 #9 O3 #5 3.870 -0.069 0.042 -0.111 35.126 3.709 0.073 N1 #9 O4 #6 3.981 -0.063 0.029 -0.092 34.164 3.709 0.073 C1 #10 O2 #4 2.768 1.503 2.543 -1.040 -16.682 3.799 0.067 C1 #10 O3 #5 3.342 0.032 0.359 -0.327 -24.519 3.823 0.068 C1 #10 O4 #6 3.592 -0.055 0.150 -0.205 -22.841 3.823 0.068 C1 #10 O5 #7 3.651 -0.062 0.122 -0.184 -22.473 3.823 0.068 C1 #10 O6 #8 3.043 0.443 1.044 -0.601 -26.895 3.823 0.068 C2 #11 S1 #1 3.817 -0.097 0.328 -0.425 9.256 4.100 0.133 C2 #11 S2 #2 3.911 -0.121 0.242 -0.363 9.060 4.100 0.133 C2 #11 O2 #4 4.202 -0.055 0.027 -0.082 -2.473 3.936 0.063 C2 #11 O3 #5 4.277 -0.054 0.023 -0.077 -4.300 3.955 0.064 C2 #11 O6 #8 4.373 -0.049 0.017 -0.067 -4.207 3.955 0.064 C3 #12 S2 #2 4.468 -0.108 0.044 -0.152 -18.430 4.100 0.133 C3 #12 O1 #3 3.623 -0.038 0.177 -0.215 3.394 3.936 0.063 C3 #12 N1 #9 2.868 1.875 3.042 -1.167 8.168 4.015 0.066 C4 #13 N1 #9 4.264 -0.059 0.030 -0.089 7.366 4.015 0.066 C4 #13 C1 #10 3.774 -0.041 0.187 -0.228 -5.020 4.095 0.067 C5 #14 C1 #10 4.285 -0.062 0.037 -0.099 -5.903 4.095 0.067 C5 #14 C2 #11 2.802 3.856 5.677 -1.820 -1.129 4.193 0.068 C6 #15 O1 #3 4.116 -0.058 0.035 -0.094 3.990 3.936 0.063 C6 #15 C1 #10 3.799 -0.047 0.172 -0.218 -4.986 4.095 0.067 C6 #15 C3 #12 2.790 4.025 5.896 -1.872 1.973 4.193 0.068 C7 #16 S1 #1 4.225 -0.128 0.091 -0.219 -19.428 4.100 0.133 C7 #16 O1 #3 2.718 2.556 3.922 -1.366 4.503 3.936 0.063 C7 #16 O3 #5 4.468 -0.045 0.013 -0.058 7.166 3.955 0.064 C7 #16 N1 #9 3.703 -0.042 0.183 -0.225 6.351 4.015 0.066 C7 #16 C4 #13 2.793 3.984 5.843 -1.859 1.971 4.193 0.068 H3 #17 S2 #2 4.090 -0.039 0.012 -0.051 20.113 3.643 0.054 H3 #17 N1 #9 2.561 0.637 1.097 -0.460 -12.170 3.489 0.031 H3 #17 C1 #10 2.701 0.479 0.852 -0.374 6.977 3.633 0.027 H3 #17 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #17 C6 #15 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #17 C7 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H4 #18 C2 #11 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H4 #18 C6 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #18 C7 #16 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H4 #18 H3 #17 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H5 #19 C2 #11 3.890 -0.024 0.018 -0.042 1.090 3.793 0.025 H5 #19 C3 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #19 C7 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #19 H4 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #20 C2 #11 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H6 #20 C3 #12 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #20 C4 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #20 H5 #19 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H7 #21 S1 #1 3.778 -0.052 0.034 -0.085 21.698 3.643 0.054 H7 #21 O1 #3 2.417 0.812 1.367 -0.555 -6.737 3.325 0.035 H7 #21 C1 #10 2.778 0.330 0.642 -0.313 6.788 3.633 0.027 H7 #21 C3 #12 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H7 #21 C4 #13 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H7 #21 C5 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H7 #21 H6 #20 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CALXES20 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 3 O1 #5 7 N2 #6 10 C4 #7 1 C5 #8 3 O2 #9 7 N3 #10 10 C6 #11 1 C7 #12 41 O3 #13 32 O4 #14 32 H1 #15 36 H2 #16 36 H3 #17 36 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 28 H9 #23 5 H10 #24 5 H11 #25 28 H12 #26 5 H13 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 C=ON O1 #5 O=CN N2 #6 NC=O C4 #7 CR C5 #8 C=ON O2 #9 O=CN N3 #10 NC=O C6 #11 CR C7 #12 CO2M O3 #13 O2CM O4 #14 O2CM H1 #15 HNR+ H2 #16 HNR+ H3 #17 HNR+ H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HNCO H9 #23 HC H10 #24 HC H11 #25 HNCO H12 #26 HC H13 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.853 C1 #2 0.564 C2 #3 0.000 C3 #4 0.569 O1 #5 -0.570 N2 #6 -0.730 C4 #7 0.361 C5 #8 0.569 O2 #9 -0.570 N3 #10 -0.730 C6 #11 0.194 C7 #12 0.906 O3 #13 -0.900 O4 #14 -0.900 H1 #15 0.450 H2 #16 0.450 H3 #17 0.450 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.370 H9 #23 0.000 H10 #24 0.000 H11 #25 0.370 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O1 #5 0.000 N2 #6 0.000 C4 #7 0.000 C5 #8 0.000 O2 #9 0.000 N3 #10 0.000 C6 #11 0.000 C7 #12 0.000 O3 #13 -0.500 O4 #14 -0.500 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -35.97705 Bond Stretching 3.21524 Angle Bending 11.18524 Out-of-Plane Bending -0.91836 Stretch-Bend 0.06065 Bond Torsion Rotatable Bonds 16.13713 Ring Bonds 0.00000 Total Torsion 16.13713 Nonbonded vdW Repulsion 61.38392 vdW Attraction -33.51235 Net vdW 27.87157 Electrostatic -93.52851 RMS gradient = 2.31E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 34 1 0 1.476 1.480 -0.004 0.004 3.844 N1 #1 H1 #15 34 36 0 1.051 1.028 0.023 0.229 6.163 N1 #1 H2 #16 34 36 0 1.017 1.028 -0.011 0.060 6.163 N1 #1 H3 #17 34 36 0 1.054 1.028 0.026 0.295 6.163 C1 #2 C2 #3 1 1 0 1.521 1.508 0.013 0.052 4.258 C1 #2 C3 #4 1 3 0 1.548 1.492 0.056 0.843 4.190 C1 #2 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #3 H5 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #3 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #4 O1 #5 3 7 0 1.230 1.222 0.008 0.056 12.950 C3 #4 N2 #6 3 10 0 1.379 1.369 0.010 0.045 5.829 N2 #6 C4 #7 10 1 0 1.466 1.436 0.030 0.284 4.664 N2 #6 H8 #22 10 28 0 1.024 1.015 0.009 0.041 6.663 C4 #7 C5 #8 1 3 0 1.528 1.492 0.036 0.366 4.190 C4 #7 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 O2 #9 3 7 0 1.228 1.222 0.006 0.030 12.950 C5 #8 N3 #10 3 10 0 1.388 1.369 0.019 0.140 5.829 N3 #10 C6 #11 10 1 0 1.471 1.436 0.035 0.390 4.664 N3 #10 H11 #25 10 28 0 1.016 1.015 0.001 0.000 6.663 C6 #11 C7 #12 1 41 0 1.535 1.510 0.025 0.159 3.830 C6 #11 H12 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #11 H13 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 O3 #13 41 32 0 1.275 1.261 0.014 0.139 9.756 C7 #12 O4 #14 41 32 0 1.271 1.261 0.010 0.073 9.756 TOTAL BOND STRAIN ENERGY = 3.2152 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 111.629 111.206 0.423 0.002 0.576 C1 N1 #1 H2 1 34 36 0 118.780 111.206 7.574 0.686 0.576 C1 N1 #1 H3 1 34 36 0 111.736 111.206 0.530 0.004 0.576 H1 N1 #1 H2 36 34 36 0 108.423 107.787 0.636 0.005 0.578 H1 N1 #1 H3 36 34 36 0 96.658 107.787 -11.129 1.691 0.578 H2 N1 #1 H3 36 34 36 0 107.281 107.787 -0.506 0.003 0.578 N1 C1 #2 C2 34 1 1 0 108.518 106.493 2.025 0.104 1.179 N1 C1 #2 C3 34 1 3 0 113.153 107.871 5.282 0.672 1.141 N1 C1 #2 H7 34 1 5 0 105.855 106.224 -0.369 0.003 0.872 C2 C1 #2 C3 1 1 3 0 112.246 107.517 4.729 0.368 0.777 C2 C1 #2 H7 1 1 5 0 109.282 110.549 -1.267 0.023 0.636 C3 C1 #2 H7 3 1 5 0 107.537 108.385 -0.848 0.010 0.650 C1 C2 #3 H4 1 1 5 0 110.666 110.549 0.117 0.000 0.636 C1 C2 #3 H5 1 1 5 0 111.901 110.549 1.352 0.025 0.636 C1 C2 #3 H6 1 1 5 0 110.884 110.549 0.335 0.002 0.636 H4 C2 #3 H5 5 1 5 0 107.545 108.836 -1.291 0.019 0.516 H4 C2 #3 H6 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 H5 C2 #3 H6 5 1 5 0 107.766 108.836 -1.070 0.013 0.516 C1 C3 #4 O1 1 3 7 0 121.080 124.410 -3.330 0.233 0.938 C1 C3 #4 N2 1 3 10 0 116.418 112.735 3.683 0.285 0.984 O1 C3 #4 N2 7 3 10 0 122.502 127.152 -4.650 0.444 0.907 C3 N2 #6 C4 3 10 1 0 121.343 119.600 1.743 0.054 0.821 C3 N2 #6 H8 3 10 28 0 116.222 120.277 -4.055 0.213 0.575 C4 N2 #6 H8 1 10 28 0 113.052 120.066 -7.014 0.624 0.552 N2 C4 #7 C5 10 1 3 0 107.529 102.655 4.874 0.319 0.634 N2 C4 #7 H9 10 1 5 0 107.948 107.646 0.302 0.001 0.740 N2 C4 #7 H10 10 1 5 0 112.123 107.646 4.477 0.315 0.740 C5 C4 #7 H9 3 1 5 0 109.043 108.385 0.658 0.006 0.650 C5 C4 #7 H10 3 1 5 0 110.674 108.385 2.289 0.073 0.650 H9 C4 #7 H10 5 1 5 0 109.432 108.836 0.596 0.004 0.516 C4 C5 #8 O2 1 3 7 0 122.030 124.410 -2.380 0.118 0.938 C4 C5 #8 N3 1 3 10 0 113.561 112.735 0.826 0.015 0.984 O2 C5 #8 N3 7 3 10 0 123.904 127.152 -3.248 0.215 0.907 C5 N3 #10 C6 3 10 1 0 115.909 119.600 -3.691 0.252 0.821 C5 N3 #10 H11 3 10 28 0 114.942 120.277 -5.335 0.372 0.575 C6 N3 #10 H11 1 10 28 0 112.263 120.066 -7.803 0.777 0.552 N3 C6 #11 C7 10 1 41 0 110.050 110.961 -0.911 0.020 1.087 N3 C6 #11 H12 10 1 5 0 110.215 107.646 2.569 0.105 0.740 N3 C6 #11 H13 10 1 5 0 107.318 107.646 -0.328 0.002 0.740 C7 C6 #11 H12 41 1 5 0 110.020 108.904 1.116 0.014 0.525 C7 C6 #11 H13 41 1 5 0 110.130 108.904 1.226 0.017 0.525 H12 C6 #11 H13 5 1 5 0 109.064 108.836 0.228 0.001 0.516 C6 C7 #12 O3 1 41 32 0 118.923 114.689 4.234 0.461 1.209 C6 C7 #12 O4 1 41 32 0 117.939 114.689 3.250 0.274 1.209 O3 C7 #12 O4 32 41 32 0 121.404 130.600 -9.196 2.330 1.181 TOTAL ANGLE STRAIN ENERGY = 11.1852 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 111.629 0.423 -0.004 -0.001 0.160 H1 N1 #1 C1 36 34 1 0 111.629 0.423 0.023 0.000 -0.009 C1 N1 #1 H2 1 34 36 0 118.780 7.574 -0.004 -0.011 0.160 H2 N1 #1 C1 36 34 1 0 118.780 7.574 -0.011 0.002 -0.009 C1 N1 #1 H3 1 34 36 0 111.736 0.530 -0.004 -0.001 0.160 H3 N1 #1 C1 36 34 1 0 111.736 0.530 0.026 0.000 -0.009 H1 N1 #1 H2 36 34 36 0 108.423 0.636 0.023 0.003 0.087 H2 N1 #1 H1 36 34 36 0 108.423 0.636 -0.011 -0.002 0.087 H1 N1 #1 H3 36 34 36 0 96.658 -11.129 0.023 -0.057 0.087 H3 N1 #1 H1 36 34 36 0 96.658 -11.129 0.026 -0.064 0.087 H2 N1 #1 H3 36 34 36 0 107.281 -0.506 -0.011 0.001 0.087 H3 N1 #1 H2 36 34 36 0 107.281 -0.506 0.026 -0.003 0.087 N1 C1 #2 C2 34 1 1 0 108.518 2.025 -0.004 -0.008 0.436 C2 C1 #2 N1 1 1 34 0 108.518 2.025 0.013 0.016 0.236 N1 C1 #2 C3 34 1 3 0 113.153 5.282 -0.004 -0.015 0.300 C3 C1 #2 N1 3 1 34 0 113.153 5.282 0.056 0.222 0.300 N1 C1 #2 H7 34 1 5 0 105.855 -0.369 -0.004 0.001 0.342 H7 C1 #2 N1 5 1 34 0 105.855 -0.369 0.003 0.000 -0.003 C2 C1 #2 C3 1 1 3 0 112.246 4.729 0.013 0.033 0.211 C3 C1 #2 C2 3 1 1 0 112.246 4.729 0.056 0.061 0.092 C2 C1 #2 H7 1 1 5 0 109.282 -1.267 0.013 -0.009 0.227 H7 C1 #2 C2 5 1 1 0 109.282 -1.267 0.003 -0.001 0.070 C3 C1 #2 H7 3 1 5 0 107.537 -0.848 0.056 -0.019 0.157 H7 C1 #2 C3 5 1 3 0 107.537 -0.848 0.003 -0.001 0.115 C1 C2 #3 H4 1 1 5 0 110.666 0.117 0.013 0.001 0.227 H4 C2 #3 C1 5 1 1 0 110.666 0.117 0.002 0.000 0.070 C1 C2 #3 H5 1 1 5 0 111.901 1.352 0.013 0.010 0.227 H5 C2 #3 C1 5 1 1 0 111.901 1.352 0.003 0.001 0.070 C1 C2 #3 H6 1 1 5 0 110.884 0.335 0.013 0.003 0.227 H6 C2 #3 C1 5 1 1 0 110.884 0.335 0.002 0.000 0.070 H4 C2 #3 H5 5 1 5 0 107.545 -1.291 0.002 -0.001 0.115 H5 C2 #3 H4 5 1 5 0 107.545 -1.291 0.003 -0.001 0.115 H4 C2 #3 H6 5 1 5 0 107.911 -0.925 0.002 -0.001 0.115 H6 C2 #3 H4 5 1 5 0 107.911 -0.925 0.002 -0.001 0.115 H5 C2 #3 H6 5 1 5 0 107.766 -1.070 0.003 -0.001 0.115 H6 C2 #3 H5 5 1 5 0 107.766 -1.070 0.002 -0.001 0.115 C1 C3 #4 O1 1 3 7 0 121.080 -3.330 0.056 -0.072 0.154 O1 C3 #4 C1 7 3 1 0 121.080 -3.330 0.008 -0.056 0.856 C1 C3 #4 N2 1 3 10 0 116.418 3.683 0.056 0.115 0.223 N2 C3 #4 C1 10 3 1 0 116.418 3.683 0.010 0.071 0.732 O1 C3 #4 N2 7 3 10 0 122.502 -4.650 0.008 -0.070 0.771 N2 C3 #4 O1 10 3 7 0 122.502 -4.650 0.010 -0.043 0.353 C3 N2 #6 C4 3 10 1 0 121.343 1.743 0.010 0.016 0.340 C4 N2 #6 C3 1 10 3 0 121.343 1.743 0.030 -0.003 -0.021 C3 N2 #6 H8 3 10 28 0 116.222 -4.055 0.010 -0.015 0.137 H8 N2 #6 C3 28 10 3 0 116.222 -4.055 0.009 -0.006 0.066 C4 N2 #6 H8 1 10 28 0 113.052 -7.014 0.030 -0.082 0.155 H8 N2 #6 C4 28 10 1 0 113.052 -7.014 0.009 0.008 -0.051 N2 C4 #7 C5 10 1 3 0 107.529 4.874 0.030 0.071 0.195 C5 C4 #7 N2 3 1 10 0 107.529 4.874 0.036 0.017 0.038 N2 C4 #7 H9 10 1 5 0 107.948 0.302 0.030 0.006 0.261 H9 C4 #7 N2 5 1 10 0 107.948 0.302 0.001 0.000 0.043 N2 C4 #7 H10 10 1 5 0 112.123 4.477 0.030 0.088 0.261 H10 C4 #7 N2 5 1 10 0 112.123 4.477 0.000 0.000 0.043 C5 C4 #7 H9 3 1 5 0 109.043 0.658 0.036 0.009 0.157 H9 C4 #7 C5 5 1 3 0 109.043 0.658 0.001 0.000 0.115 C5 C4 #7 H10 3 1 5 0 110.674 2.289 0.036 0.033 0.157 H10 C4 #7 C5 5 1 3 0 110.674 2.289 0.000 0.000 0.115 H9 C4 #7 H10 5 1 5 0 109.432 0.596 0.001 0.000 0.115 H10 C4 #7 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115 C4 C5 #8 O2 1 3 7 0 122.030 -2.380 0.036 -0.033 0.154 O2 C5 #8 C4 7 3 1 0 122.030 -2.380 0.006 -0.029 0.856 C4 C5 #8 N3 1 3 10 0 113.561 0.826 0.036 0.017 0.223 N3 C5 #8 C4 10 3 1 0 113.561 0.826 0.019 0.028 0.732 O2 C5 #8 N3 7 3 10 0 123.904 -3.248 0.006 -0.036 0.771 N3 C5 #8 O2 10 3 7 0 123.904 -3.248 0.019 -0.054 0.353 C5 N3 #10 C6 3 10 1 0 115.909 -3.691 0.019 -0.059 0.340 C6 N3 #10 C5 1 10 3 0 115.909 -3.691 0.035 0.007 -0.021 C5 N3 #10 H11 3 10 28 0 114.942 -5.335 0.019 -0.034 0.137 H11 N3 #10 C5 28 10 3 0 114.942 -5.335 0.001 -0.001 0.066 C6 N3 #10 H11 1 10 28 0 112.263 -7.803 0.035 -0.107 0.155 H11 N3 #10 C6 28 10 1 0 112.263 -7.803 0.001 0.001 -0.051 N3 C6 #11 C7 10 1 41 0 110.050 -0.911 0.035 -0.024 0.300 C7 C6 #11 N3 41 1 10 0 110.050 -0.911 0.025 -0.017 0.300 N3 C6 #11 H12 10 1 5 0 110.215 2.569 0.035 0.059 0.261 H12 C6 #11 N3 5 1 10 0 110.215 2.569 0.001 0.000 0.043 N3 C6 #11 H13 10 1 5 0 107.318 -0.328 0.035 -0.008 0.261 H13 C6 #11 N3 5 1 10 0 107.318 -0.328 0.001 0.000 0.043 C7 C6 #11 H12 41 1 5 0 110.020 1.116 0.025 0.008 0.118 H12 C6 #11 C7 5 1 41 0 110.020 1.116 0.001 0.000 0.093 C7 C6 #11 H13 41 1 5 0 110.130 1.226 0.025 0.009 0.118 H13 C6 #11 C7 5 1 41 0 110.130 1.226 0.001 0.000 0.093 H12 C6 #11 H13 5 1 5 0 109.064 0.228 0.001 0.000 0.115 H13 C6 #11 H12 5 1 5 0 109.064 0.228 0.001 0.000 0.115 C6 C7 #12 O3 1 41 32 0 118.923 4.234 0.025 0.132 0.503 O3 C7 #12 C6 32 41 1 0 118.923 4.234 0.014 0.143 0.943 C6 C7 #12 O4 1 41 32 0 117.939 3.250 0.025 0.101 0.503 O4 C7 #12 C6 32 41 1 0 117.939 3.250 0.010 0.080 0.943 O3 C7 #12 O4 32 41 32 0 121.404 -9.196 0.014 -0.215 0.652 O4 C7 #12 O3 32 41 32 0 121.404 -9.196 0.010 -0.156 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0606 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C3 O1 N2 #6 1 3 7 10 0.081 0.000 0.129 C1 C3 N2 O1 #5 1 3 10 7 -0.077 0.000 0.129 O1 C3 N2 C1 #2 7 3 10 1 0.082 0.000 0.129 C3 N2 C4 H8 #22 3 10 1 28 31.652 -0.439 -0.020 C3 N2 H8 C4 #7 3 10 28 1 -29.974 -0.394 -0.020 C4 N2 H8 C3 #4 1 10 28 3 29.149 -0.373 -0.020 C4 C5 O2 N3 #10 1 3 7 10 -7.199 0.147 0.129 C4 C5 N3 O2 #9 1 3 10 7 6.656 0.125 0.129 O2 C5 N3 C4 #7 7 3 10 1 -7.354 0.153 0.129 C5 N3 C6 H11 #25 3 10 1 28 -40.990 -0.737 -0.020 C5 N3 H11 C6 #11 3 10 28 1 40.593 -0.722 -0.020 C6 N3 H11 C5 #8 1 10 28 3 -39.608 -0.688 -0.020 C6 C7 O3 O4 #14 1 41 32 32 -13.028 0.662 0.178 C6 C7 O4 O3 #13 1 41 32 32 12.906 0.650 0.178 O3 C7 O4 C6 #11 32 41 32 1 -13.366 0.697 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9184 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 H4 34 1 1 5 0 178.879 0.000 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H5 34 1 1 5 0 58.953 0.136 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H6 34 1 1 5 0 -61.404 0.103 0.692 -0.530 0.278 N1 C1 #2 C3 #4 O1 34 1 3 7 0 107.744 0.723 0.000 0.400 0.400 N1 C1 #2 C3 #4 N2 34 1 3 10 0 -72.166 0.392 0.000 0.400 0.300 C1 C3 #4 N2 #6 C4 1 3 10 1 0 174.649 0.065 0.647 6.159 0.507 C1 C3 #4 N2 #6 H8 1 3 10 28 0 30.450 1.872 -0.294 5.805 1.342 C2 C1 #2 N1 #1 H1 1 1 34 36 0 -68.998 0.010 0.000 0.000 0.187 C2 C1 #2 N1 #1 H2 1 1 34 36 0 58.280 0.000 0.000 0.000 0.187 C2 C1 #2 N1 #1 H3 1 1 34 36 0 -175.997 0.002 0.000 0.000 0.187 C2 C1 #2 C3 #4 O1 1 1 3 7 0 -129.018 0.544 0.825 0.139 0.325 C2 C1 #2 C3 #4 N2 1 1 3 10 0 51.072 -0.007 -0.927 1.112 1.388 C3 C1 #2 N1 #1 H1 3 1 34 36 0 56.274 0.002 0.000 0.000 0.250 C3 C1 #2 N1 #1 H2 3 1 34 36 0 -176.448 0.002 0.000 0.000 0.250 C3 C1 #2 N1 #1 H3 3 1 34 36 0 -50.725 0.014 0.000 0.000 0.250 C3 C1 #2 C2 #3 H4 3 1 1 5 0 53.076 -0.168 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H5 3 1 1 5 0 -66.850 -0.129 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H6 3 1 1 5 0 172.793 0.000 -0.256 0.058 0.000 C3 N2 #6 C4 #7 C5 3 10 1 3 0 -106.589 0.102 3.100 -2.529 1.494 C3 N2 #6 C4 #7 H9 3 10 1 5 0 135.896 0.382 -2.099 1.363 0.021 C3 N2 #6 C4 #7 H10 3 10 1 5 0 15.286 -1.949 -2.099 1.363 0.021 O1 C3 #4 C1 #2 H7 7 3 1 5 0 -8.792 0.914 0.659 -1.407 0.308 O1 C3 #4 N2 #6 C4 7 3 10 1 0 -5.260 -0.410 -0.319 6.294 -0.147 O1 C3 #4 N2 #6 H8 7 3 10 28 0 -149.459 1.151 1.435 4.975 -0.454 N2 C3 #4 C1 #2 H7 10 3 1 5 0 171.298 0.018 -0.412 0.693 0.087 N2 C4 #7 C5 #8 O2 10 1 3 7 0 -99.587 4.424 0.338 2.772 2.145 N2 C4 #7 C5 #8 N3 10 1 3 10 0 72.556 0.543 0.548 0.000 1.795 C4 C5 #8 N3 #10 C6 1 3 10 1 0 -126.092 4.649 0.647 6.159 0.507 C4 C5 #8 N3 #10 H11 1 3 10 28 0 7.573 1.098 -0.294 5.805 1.342 C5 C4 #7 N2 #6 H8 3 1 10 28 0 38.639 0.293 0.079 0.280 0.402 C5 N3 #10 C6 #11 C7 3 10 1 41 0 78.469 0.216 0.000 0.000 1.000 C5 N3 #10 C6 #11 H12 3 10 1 5 0 -43.046 -1.178 -2.099 1.363 0.021 C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.693 0.086 -2.099 1.363 0.021 O2 C5 #8 C4 #7 H9 7 3 1 5 0 17.214 0.771 0.659 -1.407 0.308 O2 C5 #8 C4 #7 H10 7 3 1 5 0 137.641 -0.306 0.659 -1.407 0.308 O2 C5 #8 N3 #10 C6 7 3 10 1 0 45.880 2.954 -0.319 6.294 -0.147 O2 C5 #8 N3 #10 H11 7 3 10 28 0 179.545 0.000 1.435 4.975 -0.454 N3 C5 #8 C4 #7 H9 10 3 1 5 0 -170.644 0.021 -0.412 0.693 0.087 N3 C5 #8 C4 #7 H10 10 3 1 5 0 -50.217 0.077 -0.412 0.693 0.087 N3 C6 #11 C7 #12 O3 10 1 41 32 0 -75.652 0.563 0.000 0.600 0.000 N3 C6 #11 C7 #12 O4 10 1 41 32 0 89.565 0.600 0.000 0.600 0.000 C7 C6 #11 N3 #10 H11 41 1 10 28 0 -56.396 0.003 0.000 0.000 0.300 O3 C7 #12 C6 #11 H12 32 41 1 5 0 45.980 -0.014 0.000 0.000 -0.106 O3 C7 #12 C6 #11 H13 32 41 1 5 0 166.232 -0.013 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H12 32 41 1 5 0 -148.803 -0.056 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H13 32 41 1 5 0 -28.551 -0.057 0.000 0.000 -0.106 H1 N1 #1 C1 #2 H7 36 34 1 5 0 173.798 0.007 0.000 0.000 0.259 H2 N1 #1 C1 #2 H7 36 34 1 5 0 -58.923 0.000 0.000 0.000 0.259 H3 N1 #1 C1 #2 H7 36 34 1 5 0 66.799 0.008 0.000 0.000 0.259 H4 C2 #3 C1 #2 H7 5 1 1 5 0 -66.133 -0.952 0.284 -1.386 0.314 H5 C2 #3 C1 #2 H7 5 1 1 5 0 173.941 -0.007 0.284 -1.386 0.314 H6 C2 #3 C1 #2 H7 5 1 1 5 0 53.584 -0.662 0.284 -1.386 0.314 H8 N2 #6 C4 #7 H9 28 10 1 5 0 -78.876 -0.306 -0.616 0.000 0.274 H8 N2 #6 C4 #7 H10 28 10 1 5 0 160.515 0.048 -0.616 0.000 0.274 H11 N3 #10 C6 #11 H12 28 10 1 5 0 -177.912 0.001 -0.616 0.000 0.274 H11 N3 #10 C6 #11 H13 28 10 1 5 0 63.441 -0.443 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 16.1371 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -49.520 27.872 61.384 -33.512 -93.529 16.137 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #5 N1 #1 3.385 -0.032 0.225 -0.257 35.252 3.717 0.070 O1 #5 C2 #3 3.545 -0.057 0.134 -0.191 0.000 3.747 0.067 N2 #6 N1 #1 3.140 0.366 0.945 -0.580 48.619 3.890 0.072 N2 #6 C2 #3 2.969 0.934 1.770 -0.836 0.000 3.914 0.070 C4 #7 N1 #1 4.461 -0.046 0.013 -0.059 -22.674 3.914 0.070 C4 #7 C1 #2 3.868 -0.067 0.085 -0.153 12.948 3.938 0.068 C4 #7 C2 #3 4.391 -0.050 0.016 -0.066 0.000 3.938 0.068 C4 #7 O1 #5 2.813 1.022 1.874 -0.852 -17.905 3.747 0.067 C5 #8 C3 #4 3.388 0.104 0.493 -0.389 23.451 3.984 0.068 C5 #8 O1 #5 3.732 -0.065 0.076 -0.142 -28.480 3.776 0.066 O2 #9 N2 #6 3.223 0.051 0.405 -0.353 31.663 3.717 0.070 N3 #10 N1 #1 4.508 -0.044 0.010 -0.055 45.367 3.890 0.072 N3 #10 C3 #4 3.455 0.025 0.352 -0.327 -39.360 3.938 0.070 N3 #10 O1 #5 3.552 -0.064 0.124 -0.188 38.365 3.717 0.070 N3 #10 N2 #6 2.980 0.844 1.656 -0.812 43.820 3.890 0.072 C6 #11 N1 #1 4.235 -0.058 0.025 -0.083 -12.831 3.914 0.070 C6 #11 C3 #4 4.063 -0.066 0.049 -0.115 8.916 3.961 0.068 C6 #11 N2 #6 3.684 -0.057 0.150 -0.208 -12.604 3.914 0.070 C6 #11 C4 #7 3.588 -0.032 0.217 -0.249 4.798 3.938 0.068 C6 #11 O2 #9 2.878 0.746 1.481 -0.735 -9.410 3.747 0.067 C7 #12 N1 #1 2.831 1.832 3.009 -1.178 -89.084 3.938 0.070 C7 #12 C1 #2 3.669 -0.046 0.177 -0.223 45.625 3.961 0.068 C7 #12 C3 #4 3.406 0.088 0.463 -0.376 49.529 3.984 0.068 C7 #12 O1 #5 3.982 -0.060 0.033 -0.093 -42.527 3.776 0.066 C7 #12 N2 #6 3.278 0.189 0.648 -0.459 -66.002 3.938 0.070 C7 #12 C4 #7 3.801 -0.063 0.114 -0.177 28.207 3.961 0.068 C7 #12 C5 #8 3.114 0.588 1.258 -0.670 40.580 3.984 0.068 C7 #12 O2 #9 3.645 -0.063 0.103 -0.165 -46.416 3.776 0.066 O3 #13 N1 #1 2.496 4.456 6.500 -2.045 100.124 3.767 0.072 O3 #13 C1 #2 3.315 0.034 0.367 -0.333 -50.094 3.795 0.069 O3 #13 C2 #3 3.987 -0.063 0.036 -0.100 0.000 3.795 0.069 O3 #13 C3 #4 3.260 0.096 0.480 -0.385 -51.370 3.823 0.068 O3 #13 N2 #6 2.857 0.965 1.830 -0.864 75.052 3.767 0.072 O3 #13 C4 #7 3.638 -0.064 0.118 -0.182 -29.265 3.795 0.069 O3 #13 C5 #8 3.167 0.205 0.669 -0.464 -52.853 3.823 0.068 O3 #13 O2 #9 3.477 -0.075 0.102 -0.176 48.296 3.559 0.076 O3 #13 N3 #10 3.073 0.299 0.840 -0.541 52.397 3.767 0.072 O4 #14 N1 #1 2.502 4.364 6.380 -2.017 99.911 3.767 0.072 O4 #14 C1 #2 3.455 -0.031 0.223 -0.254 -48.086 3.795 0.069 O4 #14 C3 #4 3.451 -0.021 0.245 -0.266 -48.572 3.823 0.068 O4 #14 O1 #5 3.818 -0.065 0.031 -0.096 44.043 3.559 0.076 O4 #14 N2 #6 3.811 -0.072 0.062 -0.134 56.517 3.767 0.072 O4 #14 C5 #8 4.052 -0.061 0.032 -0.093 -41.452 3.823 0.068 O4 #14 N3 #10 3.176 0.141 0.578 -0.437 50.722 3.767 0.072 H1 #15 C2 #3 2.745 0.076 0.285 -0.209 0.000 3.276 0.033 H1 #15 C3 #4 2.748 0.087 0.303 -0.215 22.795 3.299 0.033 H1 #15 C7 #12 2.272 1.377 2.104 -0.727 58.310 3.299 0.033 H1 #15 O3 #13 1.574 1.805 2.526 -0.721 -82.826 2.494 0.019 H1 #15 O4 #14 2.411 -0.018 0.029 -0.047 -54.638 2.494 0.019 H2 #16 C2 #3 2.742 0.078 0.288 -0.210 0.000 3.276 0.033 H2 #16 C3 #4 3.461 -0.030 0.018 -0.048 18.164 3.299 0.033 H2 #16 C7 #12 3.550 -0.028 0.013 -0.040 37.603 3.299 0.033 H3 #17 C2 #3 3.374 -0.032 0.023 -0.055 0.000 3.276 0.033 H3 #17 C3 #4 2.711 0.118 0.352 -0.235 23.099 3.299 0.033 H3 #17 C7 #12 2.301 1.202 1.872 -0.670 57.580 3.299 0.033 H3 #17 O3 #13 2.474 -0.019 0.021 -0.039 -53.286 2.494 0.019 H3 #17 O4 #14 1.596 1.598 2.259 -0.661 -81.731 2.494 0.019 H4 #18 N1 #1 3.395 -0.027 0.055 -0.081 0.000 3.563 0.030 H4 #18 C3 #4 2.749 0.380 0.714 -0.334 0.000 3.633 0.027 H4 #18 O1 #5 3.541 -0.030 0.013 -0.044 0.000 3.280 0.036 H4 #18 N2 #6 3.165 0.001 0.129 -0.129 0.000 3.563 0.030 H5 #19 N1 #1 2.698 0.407 0.768 -0.360 0.000 3.563 0.030 H5 #19 C3 #4 2.876 0.195 0.445 -0.250 0.000 3.633 0.027 H5 #19 N2 #6 2.777 0.270 0.569 -0.299 0.000 3.563 0.030 H5 #19 O3 #13 3.560 -0.031 0.017 -0.048 0.000 3.368 0.034 H5 #19 H1 #15 2.575 -0.013 0.058 -0.072 0.000 2.792 0.021 H6 #20 N1 #1 2.702 0.399 0.755 -0.356 0.000 3.563 0.030 H6 #20 C3 #4 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H6 #20 H2 #16 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021 H7 #21 O1 #5 2.518 0.410 0.811 -0.401 0.000 3.280 0.036 H7 #21 N2 #6 3.373 -0.026 0.059 -0.085 0.000 3.563 0.030 H7 #21 H2 #16 2.463 0.004 0.100 -0.096 0.000 2.792 0.021 H7 #21 H3 #17 2.439 0.010 0.112 -0.102 0.000 2.792 0.021 H7 #21 H4 #18 2.532 0.030 0.152 -0.122 0.000 2.970 0.022 H7 #21 H5 #19 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 H6 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H8 #22 N1 #1 2.857 0.011 0.172 -0.161 -36.053 3.252 0.035 H8 #22 C1 #2 2.631 0.183 0.457 -0.274 19.383 3.276 0.033 H8 #22 C2 #3 2.939 -0.006 0.128 -0.134 0.000 3.276 0.033 H8 #22 C5 #8 2.506 0.429 0.817 -0.388 20.510 3.299 0.033 H8 #22 C6 #11 3.437 -0.030 0.018 -0.048 6.839 3.276 0.033 H8 #22 C7 #12 2.843 0.032 0.204 -0.173 38.485 3.299 0.033 H8 #22 O3 #13 2.091 0.042 0.160 -0.117 -51.640 2.494 0.019 H8 #22 H1 #15 2.283 0.011 0.115 -0.104 23.697 2.614 0.022 H8 #22 H5 #19 2.445 0.009 0.109 -0.100 0.000 2.792 0.021 H9 #23 C3 #4 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H9 #23 O2 #9 2.555 0.331 0.696 -0.365 0.000 3.280 0.036 H9 #23 N3 #10 3.352 -0.024 0.064 -0.089 0.000 3.563 0.030 H9 #23 H8 #22 2.540 -0.009 0.069 -0.078 0.000 2.792 0.021 H10 #24 C3 #4 2.617 0.705 1.163 -0.458 0.000 3.633 0.027 H10 #24 O1 #5 2.441 0.624 1.114 -0.490 0.000 3.280 0.036 H10 #24 O2 #9 3.207 -0.036 0.048 -0.084 0.000 3.280 0.036 H10 #24 N3 #10 2.663 0.483 0.875 -0.391 0.000 3.563 0.030 H11 #25 C3 #4 2.944 -0.003 0.135 -0.138 23.354 3.299 0.033 H11 #25 C4 #7 2.478 0.459 0.862 -0.403 13.161 3.276 0.033 H11 #25 C7 #12 2.671 0.157 0.414 -0.258 30.678 3.299 0.033 H11 #25 H10 #24 2.363 0.037 0.162 -0.125 0.000 2.792 0.021 H12 #26 C5 #8 2.602 0.753 1.228 -0.475 0.000 3.633 0.027 H12 #26 O2 #9 2.551 0.338 0.707 -0.369 0.000 3.280 0.036 H12 #26 O3 #13 2.663 0.250 0.566 -0.317 0.000 3.368 0.034 H12 #26 O4 #14 3.251 -0.033 0.054 -0.087 0.000 3.368 0.034 H13 #27 C5 #8 3.301 -0.012 0.091 -0.102 0.000 3.633 0.027 H13 #27 O3 #13 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034 H13 #27 O4 #14 2.564 0.439 0.842 -0.403 0.000 3.368 0.034 H13 #27 H11 #25 2.420 0.016 0.123 -0.107 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CAMALD03 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 41 C2 #2 1 C3 #3 41 O1 #4 32 O2 #5 32 O3 #6 32 O4 #7 32 H21 #8 5 H22 #9 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CO2M C2 #2 CR C3 #3 CO2M O1 #4 O2CM O2 #5 O2CM O3 #6 O2CM O4 #7 O2CM H21 #8 HC H22 #9 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.906 C2 #2 -0.212 C3 #3 0.906 O1 #4 -0.900 O2 #5 -0.900 O3 #6 -0.900 O4 #7 -0.900 H21 #8 0.000 H22 #9 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 -0.500 O2 #5 -0.500 O3 #6 -0.500 O4 #7 -0.500 H21 #8 0.000 H22 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.83909 Bond Stretching 0.31450 Angle Bending 1.99899 Out-of-Plane Bending 1.63372 Stretch-Bend -0.20091 Bond Torsion Rotatable Bonds 1.47799 Ring Bonds 0.00000 Total Torsion 1.47799 Nonbonded vdW Repulsion 7.68460 vdW Attraction -4.64097 Net vdW 3.04364 Electrostatic 28.57116 RMS gradient = 2.66E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 41 1 0 1.507 1.510 -0.003 0.003 3.830 C1 #1 O1 #4 41 32 0 1.274 1.261 0.013 0.121 9.756 C1 #1 O2 #5 41 32 0 1.268 1.261 0.007 0.030 9.756 C2 #2 C3 #3 1 41 0 1.507 1.510 -0.003 0.003 3.830 C2 #2 H21 #8 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 H22 #9 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 O3 #6 41 32 0 1.274 1.261 0.013 0.119 9.756 C3 #3 O4 #7 41 32 0 1.268 1.261 0.007 0.031 9.756 TOTAL BOND STRAIN ENERGY = 0.3145 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 115.260 114.689 0.571 0.009 1.209 C2 C1 #1 O2 1 41 32 0 117.528 114.689 2.839 0.209 1.209 O1 C1 #1 O2 32 41 32 0 126.509 130.600 -4.091 0.446 1.181 C1 C2 #2 C3 41 1 41 0 110.294 105.400 4.894 0.549 1.082 C1 C2 #2 H21 41 1 5 0 110.886 108.904 1.982 0.045 0.525 C1 C2 #2 H22 41 1 5 0 108.810 108.904 -0.094 0.000 0.525 C3 C2 #2 H21 41 1 5 0 108.810 108.904 -0.094 0.000 0.525 C3 C2 #2 H22 41 1 5 0 110.885 108.904 1.981 0.045 0.525 H21 C2 #2 H22 5 1 5 0 107.115 108.836 -1.721 0.034 0.516 C2 C3 #3 O3 1 41 32 0 115.260 114.689 0.571 0.009 1.209 C2 C3 #3 O4 1 41 32 0 117.526 114.689 2.837 0.209 1.209 O3 C3 #3 O4 32 41 32 0 126.509 130.600 -4.091 0.446 1.181 TOTAL ANGLE STRAIN ENERGY = 1.9990 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 115.260 0.571 -0.003 -0.003 0.503 O1 C1 #1 C2 32 41 1 0 115.260 0.571 0.013 0.018 0.943 C2 C1 #1 O2 1 41 32 0 117.528 2.839 -0.003 -0.012 0.503 O2 C1 #1 C2 32 41 1 0 117.528 2.839 0.007 0.044 0.943 O1 C1 #1 O2 32 41 32 0 126.509 -4.091 0.013 -0.089 0.652 O2 C1 #1 O1 32 41 32 0 126.509 -4.091 0.007 -0.044 0.652 C1 C2 #2 C3 41 1 41 0 110.294 4.894 -0.003 -0.013 0.300 C3 C2 #2 C1 41 1 41 0 110.294 4.894 -0.003 -0.013 0.300 C1 C2 #2 H21 41 1 5 0 110.886 1.982 -0.003 -0.002 0.118 H21 C2 #2 C1 5 1 41 0 110.886 1.982 0.003 0.001 0.093 C1 C2 #2 H22 41 1 5 0 108.810 -0.094 -0.003 0.000 0.118 H22 C2 #2 C1 5 1 41 0 108.810 -0.094 0.003 0.000 0.093 C3 C2 #2 H21 41 1 5 0 108.810 -0.094 -0.003 0.000 0.118 H21 C2 #2 C3 5 1 41 0 108.810 -0.094 0.003 0.000 0.093 C3 C2 #2 H22 41 1 5 0 110.885 1.981 -0.003 -0.002 0.118 H22 C2 #2 C3 5 1 41 0 110.885 1.981 0.003 0.001 0.093 H21 C2 #2 H22 5 1 5 0 107.115 -1.721 0.003 -0.002 0.115 H22 C2 #2 H21 5 1 5 0 107.115 -1.721 0.003 -0.002 0.115 C2 C3 #3 O3 1 41 32 0 115.260 0.571 -0.003 -0.002 0.503 O3 C3 #3 C2 32 41 1 0 115.260 0.571 0.013 0.018 0.943 C2 C3 #3 O4 1 41 32 0 117.526 2.837 -0.003 -0.012 0.503 O4 C3 #3 C2 32 41 1 0 117.526 2.837 0.007 0.045 0.943 O3 C3 #3 O4 32 41 32 0 126.509 -4.091 0.013 -0.088 0.652 O4 C3 #3 O3 32 41 32 0 126.509 -4.091 0.007 -0.045 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2009 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #5 1 41 32 32 -7.952 0.247 0.178 C2 C1 O2 O1 #4 1 41 32 32 8.110 0.257 0.178 O1 C1 O2 C2 #2 32 41 32 1 -8.955 0.313 0.178 C2 C3 O3 O4 #7 1 41 32 32 -7.957 0.247 0.178 C2 C3 O4 O3 #6 1 41 32 32 8.116 0.257 0.178 O3 C3 O4 C2 #2 32 41 32 1 -8.961 0.313 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6337 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O3 41 1 41 32 0 120.864 0.442 0.000 0.600 0.000 C1 C2 #2 C3 #3 O4 41 1 41 32 0 -68.116 0.517 0.000 0.600 0.000 C3 C2 #2 C1 #1 O1 41 1 41 32 0 120.864 0.442 0.000 0.600 0.000 C3 C2 #2 C1 #1 O2 41 1 41 32 0 -68.111 0.517 0.000 0.600 0.000 O1 C1 #1 C2 #2 H21 32 41 1 5 0 0.264 -0.106 0.000 0.000 -0.106 O1 C1 #1 C2 #2 H22 32 41 1 5 0 -117.300 -0.105 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H21 32 41 1 5 0 171.289 -0.005 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H22 32 41 1 5 0 53.725 -0.003 0.000 0.000 -0.106 O3 C3 #3 C2 #2 H21 32 41 1 5 0 -117.299 -0.105 0.000 0.000 -0.106 O3 C3 #3 C2 #2 H22 32 41 1 5 0 0.265 -0.106 0.000 0.000 -0.106 O4 C3 #3 C2 #2 H21 32 41 1 5 0 53.721 -0.003 0.000 0.000 -0.106 O4 C3 #3 C2 #2 H22 32 41 1 5 0 171.284 -0.005 0.000 0.000 -0.106 TOTAL TORSION STRAIN ENERGY = 1.4780 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.093 3.044 7.685 -4.641 28.571 1.478 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C3 #3 3.408 -0.004 0.285 -0.289 -58.726 3.823 0.068 O2 #5 C3 #3 2.986 0.599 1.278 -0.678 -66.899 3.823 0.068 O3 #6 C1 #1 3.408 -0.004 0.285 -0.289 -58.727 3.823 0.068 O3 #6 O2 #5 3.601 -0.076 0.082 -0.158 73.675 3.620 0.076 O4 #7 C1 #1 2.986 0.599 1.278 -0.678 -66.898 3.823 0.068 O4 #7 O1 #4 3.601 -0.076 0.082 -0.158 73.674 3.620 0.076 O4 #7 O2 #5 3.617 -0.076 0.077 -0.153 73.343 3.620 0.076 H21 #8 O1 #4 2.444 0.808 1.355 -0.547 0.000 3.368 0.034 H21 #8 O2 #5 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034 H21 #8 O3 #6 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034 H21 #8 O4 #7 2.635 0.295 0.633 -0.339 0.000 3.368 0.034 H22 #9 O1 #4 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034 H22 #9 O2 #5 2.635 0.295 0.633 -0.339 0.000 3.368 0.034 H22 #9 O3 #6 2.444 0.808 1.355 -0.547 0.000 3.368 0.034 H22 #9 O4 #7 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CEFMEN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 1 PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 44 S3 #3 15 O1 #4 7 O2 #5 7 O3 #6 6 O4 #7 7 O5 #8 6 N1 #9 10 N2 #10 10 N3 #11 9 N4 #12 66 N5 #13 40 N6 #14 39 N7 #15 65 N8 #16 66 N9 #17 66 C1 #18 1 C2 #19 2 C3 #20 2 C4 #21 20 C5 #22 20 C6 #23 3 C7 #24 3 C8 #25 3 C9 #26 3 C10 #27 1 C11 #28 64 C12 #29 63 C13 #30 63 C14 #31 1 C15 #32 63 C16 #33 1 H11 #34 5 H12 #35 5 H31 #36 24 H41 #37 5 H51 #38 5 H21 #39 28 H103 #40 5 H121 #41 5 H510 #42 28 H520 #43 28 H141 #44 5 H142 #45 5 H1 #46 5 H2 #47 5 H4 #48 5 H5 #49 5 H6 #50 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 STHI S3 #3 S O1 #4 O=CN O2 #5 O=CO O3 #6 OC=O O4 #7 O=CN O5 #8 OR N1 #9 NC=O N2 #10 NC=O N3 #11 N=C N4 #12 N5B N5 #13 NC=N N6 #14 NPYL N7 #15 N5A N8 #16 N5B N9 #17 N5B C1 #18 CR C2 #19 C=C C3 #20 C=C C4 #21 CR4R C5 #22 CR4R C6 #23 C=ON C7 #24 COO C8 #25 C=ON C9 #26 C=N C10 #27 CR C11 #28 C5B C12 #29 C5A C13 #30 C5A C14 #31 CR C15 #32 C5A C16 #33 CR H11 #34 HC H12 #35 HC H31 #36 HOCO H41 #37 HC H51 #38 HC H21 #39 HNCO H103 #40 HC H121 #41 HC H510 #42 HNCN H520 #43 HNCN H141 #44 HC H142 #45 HC H1 #46 HC H2 #47 HC H4 #48 HC H5 #49 HC H6 #50 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.447 S2 #2 -0.080 S3 #3 -0.286 O1 #4 -0.570 O2 #5 -0.570 O3 #6 -0.650 O4 #7 -0.570 O5 #8 -0.217 N1 #9 -0.394 N2 #10 -0.655 N3 #11 -0.513 N4 #12 -0.565 N5 #13 -0.884 N6 #14 0.314 N7 #15 -0.418 N8 #16 0.000 N9 #17 -0.338 C1 #18 0.368 C2 #19 -0.276 C3 #20 0.123 C4 #21 0.442 C5 #22 0.278 C6 #23 0.577 C7 #24 0.706 C8 #25 0.630 C9 #26 0.536 C10 #27 0.280 C11 #28 0.141 C12 #29 -0.110 C13 #30 0.462 C14 #31 0.368 C15 #32 0.242 C16 #33 0.256 H11 #34 0.000 H12 #35 0.000 H31 #36 0.500 H41 #37 0.000 H51 #38 0.000 H21 #39 0.370 H103 #40 0.000 H121 #41 0.150 H510 #42 0.400 H520 #43 0.400 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 N9 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000 C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000 C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000 C12 #29 0.000 C13 #30 0.000 C14 #31 0.000 C15 #32 0.000 C16 #33 0.000 H11 #34 0.000 H12 #35 0.000 H31 #36 0.000 H41 #37 0.000 H51 #38 0.000 H21 #39 0.000 H103 #40 0.000 H121 #41 0.000 H510 #42 0.000 H520 #43 0.000 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.08425 Bond Stretching 4.08626 Angle Bending 27.26976 Out-of-Plane Bending -1.40333 Stretch-Bend 0.25955 Bond Torsion Rotatable Bonds 9.25426 Ring Bonds 6.67996 Total Torsion 15.93422 Nonbonded vdW Repulsion 85.59581 vdW Attraction -56.32470 Net vdW 29.27111 Electrostatic -42.33332 RMS gradient = 1.49E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #18 15 1 0 1.815 1.805 0.010 0.021 2.893 S1 #1 C4 #21 15 20 0 1.817 1.822 -0.005 0.005 2.757 S2 #2 C12 #29 44 63 0 1.714 1.717 -0.003 0.003 3.589 S2 #2 C13 #30 44 63 0 1.713 1.717 -0.004 0.005 3.589 S3 #3 C14 #31 15 1 0 1.823 1.805 0.018 0.067 2.893 S3 #3 C15 #32 15 63 0 1.725 1.733 -0.008 0.019 3.724 O1 #4 C6 #23 7 3 0 1.209 1.222 -0.013 0.171 12.950 O2 #5 C7 #24 7 3 0 1.217 1.222 -0.005 0.021 12.950 O3 #6 C7 #24 6 3 0 1.347 1.355 -0.008 0.029 5.801 O3 #6 H31 #36 6 24 0 0.981 0.981 0.000 0.000 7.403 O4 #7 C8 #25 7 3 0 1.223 1.222 0.001 0.002 12.950 O5 #8 N3 #11 6 9 0 1.400 1.395 0.005 0.009 4.491 O5 #8 C10 #27 6 1 0 1.424 1.418 0.006 0.011 5.047 N1 #9 C3 #20 10 2 0 1.367 1.362 0.005 0.011 6.329 N1 #9 C4 #21 10 20 0 1.451 1.456 -0.005 0.009 4.240 N1 #9 C6 #23 10 3 0 1.356 1.369 -0.013 0.072 5.829 N2 #10 C5 #22 10 20 0 1.484 1.456 0.028 0.220 4.240 N2 #10 C8 #25 10 3 0 1.379 1.369 0.010 0.039 5.829 N2 #10 H21 #39 10 28 0 1.019 1.015 0.004 0.006 6.663 N3 #11 C9 #26 9 3 0 1.305 1.290 0.015 0.166 10.077 N4 #12 C11 #28 66 64 0 1.399 1.369 0.030 0.263 4.456 N4 #12 C13 #30 66 63 0 1.307 1.313 -0.006 0.019 8.326 N5 #13 C13 #30 40 63 0 1.343 1.348 -0.005 0.014 6.733 N5 #13 H510 #42 40 28 0 1.014 1.018 -0.004 0.007 6.576 N5 #13 H520 #43 40 28 0 1.012 1.018 -0.006 0.016 6.576 N6 #14 N7 #15 39 65 0 1.344 1.339 0.005 0.011 5.513 N6 #14 C15 #32 39 63 0 1.364 1.364 0.000 0.000 6.301 N6 #14 C16 #33 39 1 0 1.436 1.445 -0.009 0.040 6.114 N7 #15 N8 #16 65 66 0 1.327 1.323 0.004 0.008 7.243 N8 #16 N9 #17 66 66 0 1.375 1.368 0.007 0.014 3.874 N9 #17 C15 #32 66 63 0 1.312 1.313 -0.001 0.001 8.326 C1 #18 C2 #19 1 2 0 1.517 1.482 0.035 0.365 4.539 C1 #18 H11 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #18 H12 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #19 C3 #20 2 2 0 1.357 1.333 0.024 0.361 9.505 C2 #19 C14 #31 2 1 0 1.518 1.482 0.036 0.399 4.539 C3 #20 C7 #24 2 3 1 1.492 1.468 0.024 0.179 4.565 C4 #21 C5 #22 20 20 0 1.561 1.526 0.035 0.301 3.663 C4 #21 H41 #37 20 5 0 1.096 1.093 0.003 0.003 4.852 C5 #22 C6 #23 20 3 0 1.555 1.530 0.025 0.144 3.298 C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.009 4.852 C8 #25 C9 #26 3 3 1 1.532 1.489 0.043 0.546 4.418 C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.461 5.288 C10 #27 H103 #40 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #27 H1 #46 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #27 H2 #47 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #28 C12 #29 64 63 0 1.385 1.377 0.008 0.030 7.118 C12 #29 H121 #41 63 5 0 1.081 1.080 0.001 0.000 5.531 C14 #31 H141 #44 1 5 0 1.092 1.093 -0.001 0.000 4.766 C14 #31 H142 #45 1 5 0 1.096 1.093 0.003 0.003 4.766 C16 #33 H4 #48 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #33 H5 #49 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #33 H6 #50 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.0863 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 1 15 20 0 93.176 94.913 -1.737 0.091 1.366 C12 S2 #2 C13 63 44 63 0 89.707 88.495 1.212 0.063 1.962 C14 S3 #3 C15 1 15 63 0 101.684 98.330 3.354 0.314 1.304 C7 O3 #6 H31 3 6 24 0 102.397 111.948 -9.551 1.244 0.583 N3 O5 #8 C10 9 6 1 0 108.377 106.496 1.881 0.125 1.628 C3 N1 #9 C4 2 10 20 0 125.470 111.544 13.926 4.345 1.132 C3 N1 #9 C6 2 10 3 0 130.384 120.703 9.681 1.916 1.000 C4 N1 #9 C6 20 10 3 4 96.716 93.349 3.367 0.333 1.371 C5 N2 #10 C8 20 10 3 0 121.393 122.540 -1.147 0.027 0.936 C5 N2 #10 H21 20 10 28 0 120.804 123.394 -2.590 0.083 0.555 C8 N2 #10 H21 3 10 28 0 115.996 120.277 -4.281 0.238 0.575 O5 N3 #11 C9 6 9 3 0 112.901 106.872 6.029 1.205 1.579 C11 N4 #12 C13 64 66 63 0 110.980 103.779 7.201 1.302 1.206 C13 N5 #13 H510 63 40 28 0 114.613 116.188 -1.575 0.037 0.670 C13 N5 #13 H520 63 40 28 0 117.331 116.188 1.143 0.019 0.670 H510 N5 #13 H520 28 40 28 0 113.803 109.160 4.643 0.256 0.560 N7 N6 #14 C15 65 39 63 0 109.411 112.087 -2.676 0.205 1.284 N7 N6 #14 C16 65 39 1 0 120.679 118.049 2.630 0.165 1.111 C15 N6 #14 C16 63 39 1 0 129.910 123.380 6.530 0.762 0.854 N6 N7 #15 N8 39 65 66 0 105.124 106.360 -1.236 0.054 1.589 N7 N8 #16 N9 65 66 66 0 111.077 111.306 -0.229 0.002 1.932 N8 N9 #17 C15 66 66 63 0 105.846 106.735 -0.889 0.025 1.406 S1 C1 #18 C2 15 1 2 0 112.872 109.560 3.312 0.253 1.078 S1 C1 #18 H11 15 1 5 0 105.889 109.609 -3.720 0.179 0.576 S1 C1 #18 H12 15 1 5 0 109.236 109.609 -0.373 0.002 0.576 C2 C1 #18 H11 2 1 5 0 110.184 110.292 -0.108 0.000 0.632 C2 C1 #18 H12 2 1 5 0 110.464 110.292 0.172 0.000 0.632 H11 C1 #18 H12 5 1 5 0 107.991 108.836 -0.845 0.008 0.516 C1 C2 #19 C3 1 2 2 0 122.225 122.141 0.084 0.000 0.672 C1 C2 #19 C14 1 2 1 0 114.381 118.043 -3.662 0.227 0.752 C3 C2 #19 C14 2 2 1 0 123.314 122.141 1.173 0.020 0.672 N1 C3 #20 C2 10 2 2 0 121.780 120.828 0.952 0.020 1.003 N1 C3 #20 C7 10 2 3 1 115.481 115.698 -0.217 0.001 1.039 C2 C3 #20 C7 2 2 3 1 122.738 111.297 11.441 1.439 0.545 S1 C4 #21 N1 15 20 10 0 108.604 109.525 -0.921 0.022 1.170 S1 C4 #21 C5 15 20 20 0 117.925 109.793 8.132 1.447 1.058 S1 C4 #21 H41 15 20 5 0 114.188 114.339 -0.151 0.000 0.562 N1 C4 #21 C5 10 20 20 4 86.977 87.497 -0.520 0.009 1.468 N1 C4 #21 H41 10 20 5 0 112.759 112.010 0.749 0.008 0.663 C5 C4 #21 H41 20 20 5 0 113.186 113.940 -0.754 0.007 0.564 N2 C5 #22 C4 10 20 20 0 118.931 113.170 5.761 0.721 1.032 N2 C5 #22 C6 10 20 3 0 116.013 113.988 2.025 0.090 1.016 N2 C5 #22 H51 10 20 5 0 110.316 112.010 -1.694 0.042 0.663 C4 C5 #22 C6 20 20 3 4 84.657 88.961 -4.304 0.637 1.524 C4 C5 #22 H51 20 20 5 0 113.458 113.940 -0.482 0.003 0.564 C6 C5 #22 H51 3 20 5 0 111.286 112.989 -1.703 0.040 0.624 O1 C6 #23 N1 7 3 10 0 133.191 127.152 6.039 0.694 0.907 O1 C6 #23 C5 7 3 20 0 135.928 129.492 6.436 0.618 0.713 N1 C6 #23 C5 10 3 20 4 90.605 92.724 -2.119 0.134 1.338 O2 C7 #24 O3 7 3 6 0 121.525 124.425 -2.900 0.217 1.155 O2 C7 #24 C3 7 3 2 1 126.234 122.623 3.611 0.261 0.936 O3 C7 #24 C3 6 3 2 1 112.134 106.510 5.624 0.621 0.932 O4 C8 #25 N2 7 3 10 0 123.973 127.152 -3.179 0.205 0.907 O4 C8 #25 C9 7 3 3 1 120.983 117.024 3.959 0.307 0.919 N2 C8 #25 C9 10 3 3 1 114.984 110.421 4.563 0.499 1.129 N3 C9 #26 C8 9 3 3 1 122.655 115.704 6.951 1.058 1.050 N3 C9 #26 C11 9 3 64 1 117.231 117.060 0.171 0.001 1.053 C8 C9 #26 C11 3 3 64 2 120.092 118.840 1.252 0.030 0.880 O5 C10 #27 H103 6 1 5 0 110.237 108.577 1.660 0.047 0.781 O5 C10 #27 H1 6 1 5 0 108.384 108.577 -0.193 0.001 0.781 O5 C10 #27 H2 6 1 5 0 110.232 108.577 1.655 0.046 0.781 H103 C10 #27 H1 5 1 5 0 108.842 108.836 0.006 0.000 0.516 H103 C10 #27 H2 5 1 5 0 110.252 108.836 1.416 0.022 0.516 H1 C10 #27 H2 5 1 5 0 108.846 108.836 0.010 0.000 0.516 N4 C11 #28 C9 66 64 3 1 121.232 121.821 -0.589 0.007 0.949 N4 C11 #28 C12 66 64 63 0 113.378 111.621 1.757 0.069 1.038 C9 C11 #28 C12 3 64 63 1 125.386 124.890 0.496 0.004 0.828 S2 C12 #29 C11 44 63 64 0 110.554 108.480 2.074 0.079 0.853 S2 C12 #29 H121 44 63 5 0 120.253 126.141 -5.888 0.311 0.393 C11 C12 #29 H121 64 63 5 0 129.192 131.721 -2.529 0.082 0.577 S2 C13 #30 N4 44 63 66 0 115.368 114.516 0.852 0.014 0.854 S2 C13 #30 N5 44 63 40 0 121.582 125.881 -4.299 0.393 0.943 N4 C13 #30 N5 66 63 40 0 123.040 130.926 -7.886 1.352 0.940 S3 C14 #31 C2 15 1 2 0 112.715 109.560 3.155 0.230 1.078 S3 C14 #31 H141 15 1 5 0 106.908 109.609 -2.701 0.094 0.576 S3 C14 #31 H142 15 1 5 0 107.581 109.609 -2.028 0.053 0.576 C2 C14 #31 H141 2 1 5 0 113.998 110.292 3.706 0.185 0.632 C2 C14 #31 H142 2 1 5 0 108.653 110.292 -1.639 0.038 0.632 H141 C14 #31 H142 5 1 5 0 106.637 108.836 -2.199 0.056 0.516 S3 C15 #32 N6 15 63 39 0 123.905 117.958 5.947 0.791 1.064 S3 C15 #32 N9 15 63 66 0 127.552 124.490 3.062 0.194 0.962 N6 C15 #32 N9 39 63 66 0 108.541 110.865 -2.324 0.122 1.012 N6 C16 #33 H4 39 1 5 0 108.714 106.299 2.415 0.102 0.811 N6 C16 #33 H5 39 1 5 0 108.758 106.299 2.459 0.106 0.811 N6 C16 #33 H6 39 1 5 0 109.618 106.299 3.319 0.191 0.811 H4 C16 #33 H5 5 1 5 0 110.711 108.836 1.875 0.039 0.516 H4 C16 #33 H6 5 1 5 0 109.533 108.836 0.697 0.005 0.516 H5 C16 #33 H6 5 1 5 0 109.487 108.836 0.651 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 27.2698 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 1 15 20 0 93.176 -1.737 0.010 -0.013 0.300 C4 S1 #1 C1 20 15 1 0 93.176 -1.737 -0.005 0.006 0.300 C12 S2 #2 C13 63 44 63 0 89.707 1.212 -0.003 -0.006 0.591 C13 S2 #2 C12 63 44 63 0 89.707 1.212 -0.004 -0.008 0.591 C14 S3 #3 C15 1 15 63 0 101.684 3.354 0.018 0.046 0.300 C15 S3 #3 C14 63 15 1 0 101.684 3.354 -0.008 -0.021 0.300 C7 O3 #6 H31 3 6 24 0 102.397 -9.551 -0.008 0.043 0.215 H31 O3 #6 C7 24 6 3 0 102.397 -9.551 0.000 0.000 0.064 N3 O5 #8 C10 9 6 1 0 108.377 1.881 0.005 0.008 0.300 C10 O5 #8 N3 1 6 9 0 108.377 1.881 0.006 0.008 0.300 C3 N1 #9 C4 2 10 20 0 125.470 13.926 0.005 0.052 0.300 C4 N1 #9 C3 20 10 2 0 125.470 13.926 -0.005 -0.056 0.300 C3 N1 #9 C6 2 10 3 0 130.384 9.681 0.005 0.036 0.300 C6 N1 #9 C3 3 10 2 0 130.384 9.681 -0.013 -0.094 0.300 C4 N1 #9 C6 20 10 3 4 96.716 3.367 -0.005 -0.014 0.300 C6 N1 #9 C4 3 10 20 4 96.716 3.367 -0.013 -0.033 0.300 C5 N2 #10 C8 20 10 3 0 121.393 -1.147 0.028 -0.024 0.300 C8 N2 #10 C5 3 10 20 0 121.393 -1.147 0.010 -0.008 0.300 C5 N2 #10 H21 20 10 28 0 120.804 -2.590 0.028 -0.054 0.300 H21 N2 #10 C5 28 10 20 0 120.804 -2.590 0.004 -0.002 0.100 C8 N2 #10 H21 3 10 28 0 115.996 -4.281 0.010 -0.014 0.137 H21 N2 #10 C8 28 10 3 0 115.996 -4.281 0.004 -0.003 0.066 O5 N3 #11 C9 6 9 3 0 112.901 6.029 0.005 0.024 0.300 C9 N3 #11 O5 3 9 6 0 112.901 6.029 0.015 0.070 0.300 C11 N4 #12 C13 64 66 63 0 110.980 7.201 0.030 -0.092 -0.173 C13 N4 #12 C11 63 66 64 0 110.980 7.201 -0.006 -0.022 0.213 C13 N5 #13 H510 63 40 28 0 114.613 -1.575 -0.005 0.006 0.300 H510 N5 #13 C13 28 40 63 0 114.613 -1.575 -0.004 0.001 0.100 C13 N5 #13 H520 63 40 28 0 117.331 1.143 -0.005 -0.005 0.300 H520 N5 #13 C13 28 40 63 0 117.331 1.143 -0.006 -0.002 0.100 H510 N5 #13 H520 28 40 28 0 113.803 4.643 -0.004 -0.004 0.094 H520 N5 #13 H510 28 40 28 0 113.803 4.643 -0.006 -0.006 0.094 N7 N6 #14 C15 65 39 63 0 109.411 -2.676 0.005 -0.018 0.506 C15 N6 #14 N7 63 39 65 0 109.411 -2.676 0.000 0.000 0.741 N7 N6 #14 C16 65 39 1 0 120.679 2.630 0.005 0.011 0.300 C16 N6 #14 N7 1 39 65 0 120.679 2.630 -0.009 -0.019 0.300 C15 N6 #14 C16 63 39 1 0 129.910 6.530 0.000 0.000 0.500 C16 N6 #14 C15 1 39 63 0 129.910 6.530 -0.009 -0.049 0.313 N6 N7 #15 N8 39 65 66 0 105.124 -1.236 0.005 -0.007 0.397 N8 N7 #15 N6 66 65 39 0 105.124 -1.236 0.004 -0.003 0.258 N7 N8 #16 N9 65 66 66 0 111.077 -0.229 0.004 0.000 0.199 N9 N8 #16 N7 66 66 65 0 111.077 -0.229 0.007 0.000 0.101 N8 N9 #17 C15 66 66 63 0 105.846 -0.889 0.007 -0.001 0.077 C15 N9 #17 N8 63 66 66 0 105.846 -0.889 -0.001 0.001 0.234 S1 C1 #18 C2 15 1 2 0 112.872 3.312 0.010 0.042 0.500 C2 C1 #18 S1 2 1 15 0 112.872 3.312 0.035 0.086 0.300 S1 C1 #18 H11 15 1 5 0 105.889 -3.720 0.010 -0.024 0.255 H11 C1 #18 S1 5 1 15 0 105.889 -3.720 0.002 0.000 0.018 S1 C1 #18 H12 15 1 5 0 109.236 -0.373 0.010 -0.002 0.255 H12 C1 #18 S1 5 1 15 0 109.236 -0.373 0.002 0.000 0.018 C2 C1 #18 H11 2 1 5 0 110.184 -0.108 0.035 -0.002 0.234 H11 C1 #18 C2 5 1 2 0 110.184 -0.108 0.002 0.000 0.088 C2 C1 #18 H12 2 1 5 0 110.464 0.172 0.035 0.003 0.234 H12 C1 #18 C2 5 1 2 0 110.464 0.172 0.002 0.000 0.088 H11 C1 #18 H12 5 1 5 0 107.991 -0.845 0.002 -0.001 0.115 H12 C1 #18 H11 5 1 5 0 107.991 -0.845 0.002 -0.001 0.115 C1 C2 #19 C3 1 2 2 0 122.225 0.084 0.035 0.001 0.203 C3 C2 #19 C1 2 2 1 0 122.225 0.084 0.024 0.001 0.207 C1 C2 #19 C14 1 2 1 0 114.381 -3.662 0.035 -0.080 0.250 C14 C2 #19 C1 1 2 1 0 114.381 -3.662 0.036 -0.083 0.250 C3 C2 #19 C14 2 2 1 0 123.314 1.173 0.024 0.014 0.207 C14 C2 #19 C3 1 2 2 0 123.314 1.173 0.036 0.022 0.203 N1 C3 #20 C2 10 2 2 0 121.780 0.952 0.005 0.004 0.300 C2 C3 #20 N1 2 2 10 0 121.780 0.952 0.024 0.017 0.300 N1 C3 #20 C7 10 2 3 1 115.481 -0.217 0.005 -0.001 0.300 C7 C3 #20 N1 3 2 10 1 115.481 -0.217 0.024 -0.004 0.300 C2 C3 #20 C7 2 2 3 2 122.738 11.441 0.024 0.105 0.155 C7 C3 #20 C2 3 2 2 2 122.738 11.441 0.024 0.077 0.112 S1 C4 #21 N1 15 20 10 0 108.604 -0.921 -0.005 0.006 0.500 N1 C4 #21 S1 10 20 15 0 108.604 -0.921 -0.005 0.004 0.300 S1 C4 #21 C5 15 20 20 0 117.925 8.132 -0.005 -0.051 0.500 C5 C4 #21 S1 20 20 15 0 117.925 8.132 0.035 0.214 0.300 S1 C4 #21 H41 15 20 5 0 114.188 -0.151 -0.005 0.001 0.350 H41 C4 #21 S1 5 20 15 0 114.188 -0.151 0.003 0.000 0.050 N1 C4 #21 C5 10 20 20 4 86.977 -0.520 -0.005 0.002 0.300 C5 C4 #21 N1 20 20 10 4 86.977 -0.520 0.035 -0.014 0.300 N1 C4 #21 H41 10 20 5 0 112.759 0.749 -0.005 -0.003 0.300 H41 C4 #21 N1 5 20 10 0 112.759 0.749 0.003 0.001 0.100 C5 C4 #21 H41 20 20 5 0 113.186 -0.754 0.035 -0.005 0.079 H41 C4 #21 C5 5 20 20 0 113.186 -0.754 0.003 -0.001 0.101 N2 C5 #22 C4 10 20 20 0 118.931 5.761 0.028 0.120 0.300 C4 C5 #22 N2 20 20 10 0 118.931 5.761 0.035 0.152 0.300 N2 C5 #22 C6 10 20 3 0 116.013 2.025 0.028 0.042 0.300 C6 C5 #22 N2 3 20 10 0 116.013 2.025 0.025 0.038 0.300 N2 C5 #22 H51 10 20 5 0 110.316 -1.694 0.028 -0.035 0.300 H51 C5 #22 N2 5 20 10 0 110.316 -1.694 0.005 -0.002 0.100 C4 C5 #22 C6 20 20 3 4 84.657 -4.304 0.035 -0.165 0.437 C6 C5 #22 C4 3 20 20 4 84.657 -4.304 0.025 -0.166 0.607 C4 C5 #22 H51 20 20 5 0 113.458 -0.482 0.035 -0.003 0.079 H51 C5 #22 C4 5 20 20 0 113.458 -0.482 0.005 -0.001 0.101 C6 C5 #22 H51 3 20 5 0 111.286 -1.703 0.025 0.005 -0.049 H51 C5 #22 C6 5 20 3 0 111.286 -1.703 0.005 -0.004 0.171 O1 C6 #23 N1 7 3 10 0 133.191 6.039 -0.013 -0.157 0.771 N1 C6 #23 O1 10 3 7 0 133.191 6.039 -0.013 -0.069 0.353 O1 C6 #23 C5 7 3 20 0 135.928 6.436 -0.013 -0.187 0.865 C5 C6 #23 O1 20 3 7 0 135.928 6.436 0.025 -0.074 -0.181 N1 C6 #23 C5 10 3 20 4 90.605 -2.119 -0.013 0.021 0.300 C5 C6 #23 N1 20 3 10 4 90.605 -2.119 0.025 -0.040 0.300 O2 C7 #24 O3 7 3 6 0 121.525 -2.900 -0.005 0.020 0.578 O3 C7 #24 O2 6 3 7 0 121.525 -2.900 -0.008 0.030 0.494 O2 C7 #24 C3 7 3 2 1 126.234 3.611 -0.005 -0.034 0.794 C3 C7 #24 O2 2 3 7 1 126.234 3.611 0.024 0.046 0.214 O3 C7 #24 C3 6 3 2 1 112.134 5.624 -0.008 -0.055 0.473 C3 C7 #24 O3 2 3 6 1 112.134 5.624 0.024 0.145 0.429 O4 C8 #25 N2 7 3 10 0 123.973 -3.179 0.001 -0.008 0.771 N2 C8 #25 O4 10 3 7 0 123.973 -3.179 0.010 -0.027 0.353 O4 C8 #25 C9 7 3 3 1 120.983 3.959 0.001 0.011 0.866 C9 C8 #25 O4 3 3 7 1 120.983 3.959 0.043 -0.040 -0.093 N2 C8 #25 C9 10 3 3 1 114.984 4.563 0.010 0.033 0.300 C9 C8 #25 N2 3 3 10 1 114.984 4.563 0.043 0.149 0.300 N3 C9 #26 C8 9 3 3 1 122.655 6.951 0.015 0.081 0.300 C8 C9 #26 N3 3 3 9 1 122.655 6.951 0.043 0.227 0.300 N3 C9 #26 C11 9 3 64 2 117.231 0.171 0.015 0.002 0.300 C11 C9 #26 N3 64 3 9 2 117.231 0.171 0.036 0.005 0.300 C8 C9 #26 C11 3 3 64 3 120.092 1.252 0.043 0.041 0.300 C11 C9 #26 C8 64 3 3 3 120.092 1.252 0.036 0.034 0.300 O5 C10 #27 H103 6 1 5 0 110.237 1.660 0.006 0.010 0.436 H103 C10 #27 O5 5 1 6 0 110.237 1.660 0.001 0.000 0.013 O5 C10 #27 H1 6 1 5 0 108.384 -0.193 0.006 -0.001 0.436 H1 C10 #27 O5 5 1 6 0 108.384 -0.193 0.000 0.000 0.013 O5 C10 #27 H2 6 1 5 0 110.232 1.655 0.006 0.010 0.436 H2 C10 #27 O5 5 1 6 0 110.232 1.655 0.001 0.000 0.013 H103 C10 #27 H1 5 1 5 0 108.842 0.006 0.001 0.000 0.115 H1 C10 #27 H103 5 1 5 0 108.842 0.006 0.000 0.000 0.115 H103 C10 #27 H2 5 1 5 0 110.252 1.416 0.001 0.001 0.115 H2 C10 #27 H103 5 1 5 0 110.252 1.416 0.001 0.001 0.115 H1 C10 #27 H2 5 1 5 0 108.846 0.010 0.000 0.000 0.115 H2 C10 #27 H1 5 1 5 0 108.846 0.010 0.001 0.000 0.115 N4 C11 #28 C9 66 64 3 1 121.232 -0.589 0.030 -0.013 0.300 C9 C11 #28 N4 3 64 66 1 121.232 -0.589 0.036 -0.016 0.300 N4 C11 #28 C12 66 64 63 0 113.378 1.757 0.030 0.010 0.078 C12 C11 #28 N4 63 64 66 0 113.378 1.757 0.008 0.006 0.171 C9 C11 #28 C12 3 64 63 1 125.386 0.496 0.036 0.013 0.300 C12 C11 #28 C9 63 64 3 1 125.386 0.496 0.008 0.003 0.300 S2 C12 #29 C11 44 63 64 0 110.554 2.074 -0.003 -0.010 0.581 C11 C12 #29 S2 64 63 44 0 110.554 2.074 0.008 0.017 0.426 S2 C12 #29 H121 44 63 5 0 120.253 -5.888 -0.003 0.022 0.446 H121 C12 #29 S2 5 63 44 0 120.253 -5.888 0.001 0.000 -0.015 C11 C12 #29 H121 64 63 5 0 129.192 -2.529 0.008 -0.018 0.370 H121 C12 #29 C11 5 63 64 0 129.192 -2.529 0.001 0.000 0.055 S2 C13 #30 N4 44 63 66 0 115.368 0.852 -0.004 -0.005 0.542 N4 C13 #30 S2 66 63 44 0 115.368 0.852 -0.006 -0.004 0.365 S2 C13 #30 N5 44 63 40 0 121.582 -4.299 -0.004 0.023 0.500 N5 C13 #30 S2 40 63 44 0 121.582 -4.299 -0.005 0.017 0.300 N4 C13 #30 N5 66 63 40 0 123.040 -7.886 -0.006 0.034 0.300 N5 C13 #30 N4 40 63 66 0 123.040 -7.886 -0.005 0.032 0.300 S3 C14 #31 C2 15 1 2 0 112.715 3.155 0.018 0.072 0.500 C2 C14 #31 S3 2 1 15 0 112.715 3.155 0.036 0.086 0.300 S3 C14 #31 H141 15 1 5 0 106.908 -2.701 0.018 -0.032 0.255 H141 C14 #31 S3 5 1 15 0 106.908 -2.701 -0.001 0.000 0.018 S3 C14 #31 H142 15 1 5 0 107.581 -2.028 0.018 -0.024 0.255 H142 C14 #31 S3 5 1 15 0 107.581 -2.028 0.003 0.000 0.018 C2 C14 #31 H141 2 1 5 0 113.998 3.706 0.036 0.079 0.234 H141 C14 #31 C2 5 1 2 0 113.998 3.706 -0.001 -0.001 0.088 C2 C14 #31 H142 2 1 5 0 108.653 -1.639 0.036 -0.035 0.234 H142 C14 #31 C2 5 1 2 0 108.653 -1.639 0.003 -0.001 0.088 H141 C14 #31 H142 5 1 5 0 106.637 -2.199 -0.001 0.001 0.115 H142 C14 #31 H141 5 1 5 0 106.637 -2.199 0.003 -0.002 0.115 S3 C15 #32 N6 15 63 39 0 123.905 5.947 -0.008 -0.062 0.500 N6 C15 #32 S3 39 63 15 0 123.905 5.947 0.000 0.000 0.300 S3 C15 #32 N9 15 63 66 0 127.552 3.062 -0.008 -0.032 0.500 N9 C15 #32 S3 66 63 15 0 127.552 3.062 -0.001 -0.003 0.300 N6 C15 #32 N9 39 63 66 0 108.541 -2.324 0.000 0.000 0.436 N9 C15 #32 N6 66 63 39 0 108.541 -2.324 -0.001 0.004 0.525 N6 C16 #33 H4 39 1 5 0 108.714 2.415 -0.009 -0.035 0.607 H4 C16 #33 N6 5 1 39 0 108.714 2.415 0.000 0.000 0.092 N6 C16 #33 H5 39 1 5 0 108.758 2.459 -0.009 -0.035 0.607 H5 C16 #33 N6 5 1 39 0 108.758 2.459 0.000 0.000 0.092 N6 C16 #33 H6 39 1 5 0 109.618 3.319 -0.009 -0.048 0.607 H6 C16 #33 N6 5 1 39 0 109.618 3.319 0.000 0.000 0.092 H4 C16 #33 H5 5 1 5 0 110.711 1.875 0.000 0.000 0.115 H5 C16 #33 H4 5 1 5 0 110.711 1.875 0.000 0.000 0.115 H4 C16 #33 H6 5 1 5 0 109.533 0.697 0.000 0.000 0.115 H6 C16 #33 H4 5 1 5 0 109.533 0.697 0.000 0.000 0.115 H5 C16 #33 H6 5 1 5 0 109.487 0.651 0.000 0.000 0.115 H6 C16 #33 H5 5 1 5 0 109.487 0.651 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2595 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C4 C6 #23 2 10 20 3 27.548 -0.333 -0.020 C3 N1 C6 C4 #21 2 10 3 20 -29.637 -0.385 -0.020 C4 N1 C6 C3 #20 20 10 3 2 22.288 -0.218 -0.020 C5 N2 C8 H21 #39 20 10 3 28 13.627 -0.081 -0.020 C5 N2 H21 C8 #25 20 10 28 3 -13.541 -0.080 -0.020 C8 N2 H21 C5 #22 3 10 28 20 12.929 -0.073 -0.020 C13 N5 H510 H520 #43 63 40 28 28 36.938 -0.209 -0.007 C13 N5 H520 H510 #42 63 40 28 28 -37.952 -0.221 -0.007 H510 N5 H520 C13 #30 28 40 28 63 36.665 -0.206 -0.007 N7 N6 C15 C16 #33 65 39 63 1 0.119 0.000 0.020 N7 N6 C16 C15 #32 65 39 1 63 -0.131 0.000 0.020 C15 N6 C16 N7 #15 63 39 1 65 0.147 0.000 0.020 C1 C2 C3 C14 #31 1 2 2 1 2.868 0.005 0.030 C1 C2 C14 C3 #20 1 2 1 2 -2.664 0.005 0.030 C3 C2 C14 C1 #18 2 2 1 1 2.903 0.006 0.030 N1 C3 C2 C7 #24 10 2 2 3 0.220 0.000 0.020 N1 C3 C7 C2 #19 10 2 3 2 -0.207 0.000 0.020 C2 C3 C7 N1 #9 2 2 3 10 0.223 0.000 0.020 O1 C6 N1 C5 #22 7 3 10 20 5.488 0.085 0.129 O1 C6 C5 N1 #9 7 3 20 10 -5.753 0.094 0.129 N1 C6 C5 O1 #4 10 3 20 7 3.998 0.045 0.129 O2 C7 O3 C3 #20 7 3 6 2 3.287 0.030 0.127 O2 C7 C3 O3 #6 7 3 2 6 -3.474 0.034 0.127 O3 C7 C3 O2 #5 6 3 2 7 3.025 0.025 0.127 O4 C8 N2 C9 #26 7 3 10 3 2.544 0.018 0.130 O4 C8 C9 N2 #10 7 3 3 10 -2.461 0.017 0.130 N2 C8 C9 O4 #7 10 3 3 7 2.327 0.015 0.130 N3 C9 C8 C11 #28 9 3 3 64 -1.528 0.007 0.130 N3 C9 C11 C8 #25 9 3 64 3 1.447 0.006 0.130 C8 C9 C11 N3 #11 3 3 64 9 -1.487 0.006 0.130 N4 C11 C9 C12 #29 66 64 3 63 -0.665 0.000 0.040 N4 C11 C12 C9 #26 66 64 63 3 0.620 0.000 0.040 C9 C11 C12 N4 #12 3 64 63 66 -0.698 0.000 0.040 S2 C12 C11 H121 #41 44 63 64 5 0.390 0.000 0.014 S2 C12 H121 C11 #28 44 63 5 64 -0.423 0.000 0.014 C11 C12 H121 S2 #2 64 63 5 44 0.471 0.000 0.014 S2 C13 N4 N5 #13 44 63 66 40 0.944 0.001 0.050 S2 C13 N5 N4 #12 44 63 40 66 -1.002 0.001 0.050 N4 C13 N5 S2 #2 66 63 40 44 1.018 0.001 0.050 S3 C15 N6 N9 #17 15 63 39 66 0.465 0.000 0.050 S3 C15 N9 N6 #14 15 63 66 39 -0.486 0.000 0.050 N6 C15 N9 S3 #3 39 63 66 15 0.407 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4033 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #18 C2 #19 C3 15 1 2 2 0 25.433 -0.402 0.000 0.000 -0.650 S1 C1 #18 C2 #19 C14 15 1 2 1 0 -151.418 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C3 15 20 10 2 0 -41.900 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C6 15 20 10 3 0 110.345 0.000 0.000 0.000 0.000 S1 C4 #21 C5 #22 N2 15 20 20 10 0 14.441 0.173 0.000 0.000 0.200 S1 C4 #21 C5 #22 C6 15 20 20 3 0 -102.406 0.160 0.000 0.000 0.200 S1 C4 #21 C5 #22 H51 15 20 20 5 0 146.686 0.117 0.000 0.000 0.200 S2 C12 #29 C11 #28 N4 44 63 64 66 0 0.275 0.000 0.000 7.000 0.000 S2 C12 #29 C11 #28 C9 44 63 64 3 0 179.515 0.001 0.000 7.000 0.000 S2 C13 #30 N4 #12 C11 44 63 66 64 0 1.256 0.003 0.000 7.000 0.000 S2 C13 #30 N5 #13 H510 44 63 40 28 0 161.897 0.348 0.000 3.600 0.000 S2 C13 #30 N5 #13 H520 44 63 40 28 0 24.465 0.617 0.000 3.600 0.000 S3 C14 #31 C2 #19 C1 15 1 2 1 0 -55.734 0.000 0.000 0.000 0.000 S3 C14 #31 C2 #19 C3 15 1 2 2 0 127.454 -0.626 0.000 0.000 -0.650 S3 C15 #32 N6 #14 N7 15 63 39 65 0 -179.192 0.001 0.000 4.000 0.000 S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.652 0.001 0.000 4.000 0.000 S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.293 0.001 0.000 7.000 0.000 O1 C6 #23 N1 #9 C3 7 3 10 2 0 -16.207 0.467 0.000 6.000 0.000 O1 C6 #23 N1 #9 C4 7 3 10 20 0 -166.345 0.334 0.000 6.000 0.000 O1 C6 #23 C5 #22 N2 7 3 20 10 0 47.011 0.259 0.000 0.400 0.400 O1 C6 #23 C5 #22 C4 7 3 20 20 0 166.680 0.000 0.000 0.000 0.000 O1 C6 #23 C5 #22 H51 7 3 20 5 0 -80.200 -0.033 0.000 0.000 -0.131 O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.803 1.618 1.662 6.152 -0.058 O2 C7 #24 C3 #20 N1 7 3 2 10 1 47.960 1.379 0.000 2.500 0.000 O2 C7 #24 C3 #20 C2 7 3 2 2 1 -131.794 1.160 0.362 1.978 0.000 O3 C7 #24 C3 #20 N1 6 3 2 10 1 -128.290 1.540 0.000 2.500 0.000 O3 C7 #24 C3 #20 C2 6 3 2 2 1 51.957 0.794 -0.143 1.466 0.000 O4 C8 #25 N2 #10 C5 7 3 10 20 0 3.167 0.018 0.000 6.000 0.000 O4 C8 #25 N2 #10 H21 7 3 10 28 0 167.971 0.188 1.435 4.975 -0.454 O4 C8 #25 C9 #26 N3 7 3 3 9 1 -131.235 0.339 0.000 0.600 0.000 O4 C8 #25 C9 #26 C11 7 3 3 64 1 50.532 0.358 0.000 0.600 0.000 O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.391 0.028 0.000 16.000 0.000 O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.328 0.002 0.000 16.000 0.000 N1 C3 #20 C2 #19 C1 10 2 2 1 0 8.535 0.264 0.000 12.000 0.000 N1 C3 #20 C2 #19 C14 10 2 2 1 0 -174.897 0.095 0.000 12.000 0.000 N1 C4 #21 S1 #1 C1 10 20 15 1 0 60.294 0.000 0.000 0.000 0.336 N1 C4 #21 C5 #22 N2 10 20 20 10 0 123.927 0.198 0.000 0.000 0.200 N1 C4 #21 C5 #22 C6 10 20 20 3 4 7.080 0.000 0.000 0.000 0.000 N1 C4 #21 C5 #22 H51 10 20 20 5 0 -103.828 0.166 0.000 0.000 0.200 N1 C6 #23 C5 #22 N2 10 3 20 10 0 -127.236 -0.289 0.000 0.000 -0.300 N1 C6 #23 C5 #22 C4 10 3 20 20 4 -7.567 -0.288 0.000 0.000 -0.300 N1 C6 #23 C5 #22 H51 10 3 20 5 0 105.553 -0.259 0.000 0.000 -0.300 N2 C5 #22 C4 #21 H41 10 20 20 5 0 -122.570 0.199 0.000 0.000 0.200 N2 C8 #25 C9 #26 N3 10 3 3 9 1 51.480 0.367 0.000 0.600 0.000 N2 C8 #25 C9 #26 C11 10 3 3 64 1 -126.753 0.385 0.000 0.600 0.000 N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.880 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.908 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.062 0.000 0.000 0.000 0.200 N3 C9 #26 C11 #28 N4 9 3 64 66 1 -1.821 0.003 0.000 2.500 0.000 N3 C9 #26 C11 #28 C12 9 3 64 63 1 178.995 0.001 0.000 2.500 0.000 N4 C11 #28 C9 #26 C8 66 64 3 3 1 176.506 0.009 0.000 2.500 0.000 N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.771 0.000 0.000 7.000 0.000 N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.948 0.002 0.000 7.000 0.000 N4 C13 #30 N5 #13 H510 66 63 40 28 0 -16.908 0.305 0.000 3.600 0.000 N4 C13 #30 N5 #13 H520 66 63 40 28 0 -154.340 0.675 0.000 3.600 0.000 N5 C13 #30 S2 #2 C12 40 63 44 63 0 -179.839 0.000 0.000 7.000 0.000 N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.870 0.000 0.000 7.000 0.000 N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.182 0.000 0.000 7.000 0.000 N6 C15 #32 S3 #3 C14 39 63 15 1 0 -176.676 0.005 0.000 1.423 0.000 N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.194 0.000 0.000 7.000 0.000 N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.318 0.000 0.000 4.000 0.000 N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.625 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H5 65 39 1 5 0 -120.752 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.078 0.000 0.000 0.000 0.000 N7 N8 #16 N9 #17 C15 65 66 66 63 0 0.007 0.000 0.000 7.000 0.000 N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.301 0.000 0.000 4.000 0.000 N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.838 0.000 0.000 4.000 0.000 N9 C15 #32 S3 #3 C14 66 63 15 1 0 3.910 0.007 0.000 1.423 0.000 N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.838 0.000 0.000 4.000 0.000 C1 S1 #1 C4 #21 C5 1 15 20 20 0 156.923 0.108 0.000 0.000 0.336 C1 S1 #1 C4 #21 H41 1 15 20 5 0 -66.480 0.010 0.000 0.000 0.336 C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.727 0.248 0.000 12.000 0.000 C1 C2 #19 C14 #31 H141 1 2 1 5 0 -177.840 0.000 0.000 -0.184 0.220 C1 C2 #19 C14 #31 H142 1 2 1 5 0 63.405 -0.145 0.000 -0.184 0.220 C2 C1 #18 S1 #1 C4 2 1 15 20 0 -54.075 0.010 0.000 0.000 0.400 C2 C3 #20 N1 #9 C4 2 2 10 20 0 0.982 0.002 0.000 6.000 0.000 C2 C3 #20 N1 #9 C6 2 2 10 3 0 -141.633 2.312 0.000 6.000 0.000 C2 C14 #31 S3 #3 C15 2 1 15 63 0 -73.437 0.047 0.000 0.000 0.400 C3 N1 #9 C4 #21 C5 2 10 20 20 0 -160.392 0.000 0.000 0.000 0.000 C3 N1 #9 C4 #21 H41 2 10 20 5 0 85.692 0.000 0.000 0.000 0.000 C3 N1 #9 C6 #23 C5 2 10 3 20 0 158.305 0.820 0.000 6.000 0.000 C3 C2 #19 C1 #18 H11 2 2 1 5 0 143.575 -0.451 0.501 -0.410 -0.535 C3 C2 #19 C1 #18 H12 2 2 1 5 0 -97.188 -0.550 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H141 2 2 1 5 0 5.347 -0.028 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H142 2 2 1 5 0 -113.408 -0.714 0.501 -0.410 -0.535 C3 C7 #24 O3 #6 H31 2 3 6 24 2 173.648 0.063 0.256 4.519 0.258 C4 S1 #1 C1 #18 H11 20 15 1 5 0 -174.702 0.008 0.000 0.000 0.400 C4 S1 #1 C1 #18 H12 20 15 1 5 0 69.229 0.023 0.000 0.000 0.400 C4 N1 #9 C3 #20 C7 20 10 2 3 2 -178.774 0.003 0.000 6.000 0.000 C4 N1 #9 C6 #23 C5 20 10 3 20 4 8.167 0.121 0.000 6.000 0.000 C4 C5 #22 N2 #10 C8 20 20 10 3 0 73.838 0.000 0.000 0.000 0.000 C4 C5 #22 N2 #10 H21 20 20 10 28 0 -90.242 0.000 0.000 0.000 0.000 C5 N2 #10 C8 #25 C9 20 10 3 3 2 -179.640 0.000 0.000 6.000 0.000 C5 C4 #21 N1 #9 C6 20 20 10 3 4 -8.147 0.000 0.000 0.000 0.000 C6 N1 #9 C3 #20 C7 3 10 2 3 2 38.611 2.337 0.000 6.000 0.000 C6 N1 #9 C4 #21 H41 3 10 20 5 0 -122.063 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 C8 3 20 10 3 0 172.544 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 H21 3 20 10 28 0 8.464 0.000 0.000 0.000 0.000 C6 C5 #22 C4 #21 H41 3 20 20 5 0 120.584 0.083 0.000 0.000 0.083 C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.841 0.085 0.000 12.000 0.000 C8 N2 #10 C5 #22 H51 3 10 20 5 0 -59.764 0.000 0.000 0.000 0.000 C8 C9 #26 C11 #28 C12 3 3 64 63 1 -2.678 0.005 0.000 2.500 0.000 C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.173 0.051 0.000 3.600 0.000 C9 C8 #25 N2 #10 H21 3 3 10 28 2 -14.836 0.393 0.000 6.000 0.000 C9 C11 #28 N4 #12 C13 3 64 66 63 0 179.755 0.000 0.000 7.000 0.000 C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.989 0.002 0.000 7.000 0.000 C11 C12 #29 S2 #2 C13 64 63 44 63 0 0.338 0.000 0.000 7.000 0.000 C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.969 0.002 0.000 7.000 0.000 C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.210 0.001 0.000 7.000 0.000 C14 C2 #19 C1 #18 H11 1 2 1 5 0 -33.276 0.036 0.000 -0.184 0.220 C14 C2 #19 C1 #18 H12 1 2 1 5 0 85.961 -0.096 0.000 -0.184 0.220 C15 S3 #3 C14 #31 H141 63 15 1 5 0 52.584 0.015 0.000 0.000 0.400 C15 S3 #3 C14 #31 H142 63 15 1 5 0 166.803 0.046 0.000 0.000 0.400 C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.204 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.418 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H6 63 39 1 5 0 179.093 0.000 0.000 0.000 -0.113 H41 C4 #21 C5 #22 H51 5 20 20 5 0 9.676 0.397 0.000 0.000 0.424 H51 C5 #22 N2 #10 H21 5 20 10 28 0 136.156 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.9342 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.808 29.271 85.596 -56.325 -42.333 9.254 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 5.006 -0.174 0.045 -0.219 8.396 4.369 0.268 O1 #4 S1 #1 4.350 -0.095 0.043 -0.139 19.228 4.040 0.113 O2 #5 O1 #4 3.171 -0.031 0.255 -0.286 33.493 3.493 0.076 O3 #6 S3 #3 4.654 -0.075 0.019 -0.095 13.123 4.057 0.117 O3 #6 O1 #4 3.723 -0.069 0.038 -0.107 32.606 3.526 0.076 O4 #7 S1 #1 3.779 -0.087 0.262 -0.348 22.100 4.040 0.113 O4 #7 S2 #2 4.751 -0.064 0.013 -0.078 3.154 4.040 0.113 O5 #8 S1 #1 3.527 0.076 0.657 -0.580 9.006 4.057 0.117 O5 #8 O4 #7 3.677 -0.071 0.044 -0.116 11.022 3.526 0.076 N1 #9 S3 #3 4.977 -0.068 0.012 -0.080 7.444 4.162 0.130 N1 #9 O2 #5 2.950 0.476 1.102 -0.627 18.646 3.717 0.070 N1 #9 O3 #6 3.418 -0.036 0.221 -0.257 18.393 3.742 0.071 N2 #10 S1 #1 3.166 1.680 3.212 -1.532 22.677 4.162 0.130 N2 #10 O1 #4 3.226 0.049 0.401 -0.352 28.384 3.717 0.070 N2 #10 O5 #8 2.711 1.702 2.845 -1.143 17.092 3.742 0.071 N2 #10 N1 #9 3.276 0.146 0.587 -0.441 19.323 3.890 0.072 N3 #11 S1 #1 4.603 -0.093 0.030 -0.123 16.364 4.127 0.126 N3 #11 S2 #2 4.887 -0.069 0.014 -0.083 2.760 4.127 0.126 N3 #11 O4 #7 3.470 -0.063 0.138 -0.201 20.687 3.655 0.072 N3 #11 N2 #10 3.001 0.628 1.341 -0.713 27.430 3.841 0.072 N4 #12 N3 #11 2.790 1.070 1.973 -0.903 25.431 3.709 0.071 N7 #15 S3 #3 3.870 -0.093 0.325 -0.418 7.596 4.162 0.130 N8 #16 S3 #3 3.839 -0.097 0.250 -0.347 0.000 4.075 0.118 N9 #17 O2 #5 3.610 -0.073 0.061 -0.134 17.485 3.559 0.074 N9 #17 N1 #9 4.296 -0.047 0.013 -0.059 10.178 3.767 0.070 C1 #18 S3 #3 3.199 1.516 2.966 -1.450 -8.072 4.180 0.128 C1 #18 O3 #6 4.328 -0.044 0.011 -0.055 -18.152 3.771 0.068 C1 #18 N1 #9 2.893 1.310 2.297 -0.987 -12.275 3.914 0.070 C1 #18 N9 #17 4.215 -0.050 0.017 -0.068 -9.693 3.795 0.067 C2 #19 O1 #4 4.331 -0.046 0.016 -0.063 11.941 3.916 0.061 C2 #19 O2 #5 3.526 -0.016 0.225 -0.241 10.973 3.916 0.061 C2 #19 O3 #6 2.928 1.085 1.935 -0.851 15.026 3.936 0.063 C2 #19 N6 #14 4.626 -0.048 0.014 -0.062 -6.163 4.095 0.069 C2 #19 N8 #16 4.530 -0.041 0.011 -0.052 0.000 3.955 0.063 C2 #19 N9 #17 3.234 0.251 0.716 -0.466 9.451 3.955 0.063 C3 #20 S1 #1 3.053 3.890 6.281 -2.391 -4.427 4.286 0.134 C3 #20 S3 #3 3.904 -0.062 0.430 -0.492 -2.223 4.286 0.134 C3 #20 O1 #4 3.085 0.467 1.039 -0.572 -5.588 3.916 0.061 C3 #20 N2 #10 4.462 -0.053 0.020 -0.072 -5.949 4.055 0.068 C3 #20 N9 #17 3.421 0.052 0.376 -0.324 -3.992 3.955 0.063 C4 #21 O1 #4 3.295 0.019 0.327 -0.308 -18.760 3.747 0.067 C4 #21 O4 #7 3.392 -0.024 0.230 -0.255 -24.306 3.747 0.067 C4 #21 O5 #8 4.320 -0.044 0.011 -0.056 -7.289 3.771 0.068 C4 #21 C2 #19 2.923 1.789 2.927 -1.139 -10.233 4.075 0.067 C5 #22 O4 #7 2.847 0.870 1.659 -0.789 -13.623 3.747 0.067 C5 #22 O5 #8 3.933 -0.064 0.039 -0.103 -5.030 3.771 0.068 C5 #22 N3 #11 4.438 -0.045 0.011 -0.056 -10.553 3.867 0.069 C5 #22 C1 #18 4.099 -0.064 0.040 -0.104 6.144 3.938 0.068 C5 #22 C2 #19 4.198 -0.064 0.045 -0.110 -6.007 4.075 0.067 C5 #22 C3 #20 3.407 0.162 0.587 -0.426 2.471 4.075 0.067 C6 #23 S1 #1 3.344 0.827 1.959 -1.132 -18.925 4.198 0.129 C6 #23 O2 #5 3.291 0.037 0.358 -0.321 -32.688 3.776 0.066 C6 #23 O3 #6 3.876 -0.066 0.052 -0.118 -31.725 3.799 0.067 C6 #23 C1 #18 4.067 -0.066 0.048 -0.114 17.136 3.961 0.068 C6 #23 C2 #19 3.609 0.015 0.320 -0.305 -10.855 4.095 0.067 C7 #24 S1 #1 4.472 -0.114 0.057 -0.171 -23.162 4.198 0.129 C7 #24 S3 #3 4.477 -0.113 0.056 -0.170 -14.803 4.198 0.129 C7 #24 O1 #4 3.069 0.293 0.798 -0.505 -42.821 3.776 0.066 C7 #24 N9 #17 3.496 -0.035 0.204 -0.239 -22.341 3.823 0.067 C7 #24 C1 #18 3.904 -0.067 0.082 -0.149 16.365 3.961 0.068 C7 #24 C4 #21 3.810 -0.064 0.111 -0.175 20.122 3.961 0.068 C7 #24 C5 #22 4.345 -0.053 0.020 -0.074 14.820 3.961 0.068 C7 #24 C6 #23 3.007 0.969 1.807 -0.838 33.166 3.984 0.068 C8 #25 S1 #1 3.578 0.185 0.917 -0.732 -25.775 4.198 0.129 C8 #25 S2 #2 4.737 -0.090 0.027 -0.117 -3.496 4.198 0.129 C8 #25 O5 #8 2.678 2.204 3.490 -1.286 -12.483 3.799 0.067 C8 #25 N1 #9 4.352 -0.053 0.019 -0.072 -18.727 3.938 0.070 C8 #25 N4 #12 3.888 -0.066 0.054 -0.119 -22.523 3.823 0.067 C8 #25 C4 #21 3.332 0.142 0.560 -0.418 20.508 3.961 0.068 C8 #25 C6 #23 3.862 -0.066 0.101 -0.166 23.141 3.984 0.068 C9 #26 S1 #1 4.578 -0.105 0.042 -0.147 -17.193 4.198 0.129 C9 #26 S2 #2 3.986 -0.114 0.249 -0.363 -2.646 4.198 0.129 C9 #26 C5 #22 3.858 -0.066 0.095 -0.161 9.496 3.961 0.068 C10 #27 S1 #1 4.304 -0.124 0.088 -0.212 -9.546 4.180 0.128 C10 #27 N2 #10 4.062 -0.066 0.043 -0.110 -14.811 3.914 0.070 C10 #27 C8 #25 4.094 -0.065 0.044 -0.109 14.134 3.961 0.068 C10 #27 C9 #26 3.472 0.026 0.346 -0.320 10.613 3.961 0.068 C11 #28 O4 #7 3.068 0.508 1.100 -0.592 -6.428 3.916 0.061 C11 #28 O5 #8 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063 C11 #28 N2 #10 3.632 -0.011 0.267 -0.278 -6.255 4.055 0.068 C11 #28 N5 #13 3.516 0.050 0.394 -0.343 -8.717 4.055 0.068 C11 #28 C10 #27 4.654 -0.044 0.012 -0.056 2.791 4.075 0.067 C12 #29 O4 #7 3.072 0.498 1.085 -0.587 6.668 3.916 0.061 C12 #29 N2 #10 4.126 -0.067 0.054 -0.121 5.729 4.055 0.068 C12 #29 N3 #11 3.668 -0.034 0.206 -0.239 3.780 4.015 0.066 C12 #29 N5 #13 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068 C12 #29 C8 #25 3.044 1.169 2.082 -0.913 -5.578 4.095 0.067 C13 #30 N3 #11 4.081 -0.065 0.054 -0.119 -19.057 4.015 0.066 C13 #30 C9 #26 3.610 0.015 0.320 -0.305 16.856 4.095 0.067 C14 #31 S1 #1 4.109 -0.127 0.159 -0.286 -9.855 4.180 0.128 C14 #31 O2 #5 3.993 -0.058 0.029 -0.088 -17.237 3.747 0.067 C14 #31 O3 #6 2.962 0.546 1.197 -0.651 -26.388 3.771 0.068 C14 #31 N1 #9 3.790 -0.067 0.105 -0.172 -9.408 3.914 0.070 C14 #31 N6 #14 4.081 -0.067 0.048 -0.115 6.970 3.961 0.070 C14 #31 N8 #16 4.356 -0.043 0.011 -0.054 0.000 3.795 0.067 C14 #31 N9 #17 2.989 0.517 1.151 -0.633 -10.201 3.795 0.067 C14 #31 C4 #21 4.438 -0.048 0.014 -0.062 12.043 3.938 0.068 C14 #31 C7 #24 2.999 0.930 1.751 -0.821 21.221 3.961 0.068 C15 #32 C1 #18 4.008 -0.066 0.082 -0.148 7.307 4.075 0.067 C15 #32 C2 #19 3.328 0.460 1.068 -0.607 -4.942 4.193 0.068 C15 #32 C3 #20 3.984 -0.060 0.129 -0.189 2.463 4.193 0.068 C15 #32 C7 #24 4.323 -0.061 0.033 -0.094 12.993 4.095 0.067 C16 #33 S3 #3 3.264 1.129 2.403 -1.275 -5.494 4.180 0.128 C16 #33 N8 #16 3.493 -0.041 0.191 -0.232 0.000 3.795 0.067 C16 #33 N9 #17 3.578 -0.056 0.142 -0.198 -5.933 3.795 0.067 H11 #34 S3 #3 3.168 0.230 0.590 -0.360 0.000 3.929 0.044 H11 #34 N1 #9 3.866 -0.024 0.010 -0.035 0.000 3.563 0.030 H11 #34 C3 #20 3.335 0.007 0.121 -0.114 0.000 3.793 0.025 H11 #34 C4 #21 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028 H11 #34 C14 #31 2.636 0.590 1.011 -0.421 0.000 3.599 0.028 H12 #35 S3 #3 3.073 0.383 0.821 -0.438 0.000 3.929 0.044 H12 #35 N1 #9 3.331 -0.023 0.070 -0.092 0.000 3.563 0.030 H12 #35 C3 #20 3.089 0.105 0.292 -0.186 0.000 3.793 0.025 H12 #35 C4 #21 2.866 0.180 0.427 -0.246 0.000 3.599 0.028 H12 #35 C14 #31 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H12 #35 C15 #32 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025 H31 #36 O2 #5 2.196 -0.004 0.072 -0.076 -31.606 2.443 0.019 H31 #36 C3 #20 3.155 -0.021 0.081 -0.103 4.795 3.403 0.031 H41 #37 O4 #7 3.532 -0.031 0.014 -0.045 0.000 3.280 0.036 H41 #37 N2 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030 H41 #37 C1 #18 2.905 0.142 0.368 -0.226 0.000 3.599 0.028 H41 #37 C2 #19 3.299 0.015 0.137 -0.122 0.000 3.793 0.025 H41 #37 C3 #20 3.035 0.146 0.355 -0.209 0.000 3.793 0.025 H41 #37 C6 #23 2.901 0.169 0.406 -0.237 0.000 3.633 0.027 H41 #37 C8 #25 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027 H41 #37 H12 #35 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H51 #38 S1 #1 3.796 -0.043 0.069 -0.111 0.000 3.929 0.044 H51 #38 O1 #4 3.070 -0.028 0.083 -0.111 0.000 3.280 0.036 H51 #38 O4 #7 2.851 0.024 0.204 -0.180 0.000 3.280 0.036 H51 #38 N1 #9 2.739 0.330 0.656 -0.327 0.000 3.563 0.030 H51 #38 C8 #25 2.810 0.279 0.569 -0.290 0.000 3.633 0.027 H51 #38 H41 #37 2.436 0.081 0.237 -0.156 0.000 2.970 0.022 H21 #39 O5 #8 2.210 -0.003 0.075 -0.078 -11.797 2.469 0.019 H21 #39 N3 #11 2.657 -0.017 0.011 -0.028 -23.284 2.561 0.018 H21 #39 C4 #21 3.203 -0.033 0.044 -0.077 12.519 3.276 0.033 H21 #39 C6 #23 2.743 0.091 0.309 -0.218 19.040 3.299 0.033 H21 #39 C9 #26 2.534 0.368 0.730 -0.362 19.114 3.299 0.033 H21 #39 C10 #27 3.409 -0.031 0.020 -0.051 9.946 3.276 0.033 H103 #40 N3 #11 2.555 0.657 1.125 -0.468 0.000 3.489 0.031 H103 #40 C9 #26 3.803 -0.025 0.015 -0.041 0.000 3.633 0.027 H121 #41 O4 #7 2.584 0.278 0.618 -0.340 -10.779 3.280 0.036 H121 #41 N4 #12 3.373 -0.034 0.033 -0.066 -6.169 3.368 0.034 H121 #41 C8 #25 2.878 0.192 0.441 -0.249 10.717 3.633 0.027 H121 #41 C9 #26 2.939 0.134 0.351 -0.217 6.698 3.633 0.027 H121 #41 C13 #30 3.473 -0.013 0.074 -0.087 4.900 3.793 0.025 H510 #42 N4 #12 2.502 -0.018 0.017 -0.036 -22.071 2.494 0.018 H520 #43 S2 #2 2.804 -0.030 0.028 -0.058 -2.792 2.793 0.030 H141 #44 O2 #5 3.446 -0.033 0.019 -0.052 0.000 3.280 0.036 H141 #44 O3 #6 2.398 0.894 1.478 -0.584 0.000 3.325 0.035 H141 #44 N9 #17 2.771 0.117 0.356 -0.238 0.000 3.368 0.034 H141 #44 C1 #18 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H141 #44 C3 #20 2.713 0.685 1.114 -0.429 0.000 3.793 0.025 H141 #44 C7 #24 2.594 0.781 1.265 -0.485 0.000 3.633 0.027 H141 #44 C15 #32 2.829 0.412 0.740 -0.328 0.000 3.793 0.025 H142 #45 S1 #1 4.234 -0.038 0.017 -0.054 0.000 3.929 0.044 H142 #45 O3 #6 3.239 -0.035 0.049 -0.084 0.000 3.325 0.035 H142 #45 C1 #18 2.815 0.240 0.516 -0.276 0.000 3.599 0.028 H142 #45 C3 #20 3.183 0.055 0.208 -0.154 0.000 3.793 0.025 H142 #45 C7 #24 3.635 -0.027 0.027 -0.055 0.000 3.633 0.027 H142 #45 C15 #32 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025 H142 #45 H11 #34 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H1 #46 S1 #1 3.925 -0.045 0.045 -0.090 0.000 3.929 0.044 H1 #46 N3 #11 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031 H2 #47 N3 #11 2.556 0.653 1.119 -0.466 0.000 3.489 0.031 H2 #47 C9 #26 3.736 -0.027 0.019 -0.046 0.000 3.633 0.027 H4 #48 S3 #3 3.226 0.163 0.483 -0.320 0.000 3.929 0.044 H4 #48 N7 #15 3.109 0.016 0.160 -0.144 0.000 3.563 0.030 H4 #48 C15 #32 2.864 0.349 0.652 -0.303 0.000 3.793 0.025 H5 #49 S3 #3 3.212 0.177 0.507 -0.330 0.000 3.929 0.044 H5 #49 N7 #15 3.122 0.012 0.152 -0.141 0.000 3.563 0.030 H5 #49 C15 #32 2.855 0.365 0.675 -0.309 0.000 3.793 0.025 H6 #50 S3 #3 4.331 -0.034 0.013 -0.047 0.000 3.929 0.044 H6 #50 N7 #15 2.492 1.062 1.660 -0.598 0.000 3.563 0.030 H6 #50 C15 #32 3.388 -0.002 0.100 -0.103 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CETROI01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42 C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1 O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560 C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280 O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557 C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280 O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000 C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 126.08934 Bond Stretching 2.83125 Angle Bending 5.33037 Out-of-Plane Bending 0.00000 Stretch-Bend 0.71279 Bond Torsion Rotatable Bonds 1.14558 Ring Bonds 10.40344 Total Torsion 11.54902 Nonbonded vdW Repulsion 52.90444 vdW Attraction -34.01239 Net vdW 18.89205 Electrostatic 86.77386 RMS gradient = 2.65E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 15 1 0 1.840 1.805 0.035 0.237 2.893 S1 #1 C7 #10 15 1 0 1.827 1.805 0.022 0.094 2.893 C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258 C1 #2 C8 #11 1 4 0 1.476 1.459 0.017 0.090 4.707 C1 #2 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.158 5.047 C2 #3 C9 #13 1 1 0 1.529 1.508 0.021 0.125 4.258 C2 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.012 4.766 O1 #4 C3 #5 6 1 0 1.440 1.418 0.022 0.174 5.047 C3 #5 C4 #6 1 1 0 1.534 1.508 0.026 0.192 4.258 C3 #5 C7 #10 1 1 0 1.540 1.508 0.032 0.290 4.258 C3 #5 H3 #20 1 5 0 1.099 1.093 0.006 0.013 4.766 C4 #6 C5 #7 1 1 0 1.531 1.508 0.023 0.161 4.258 C4 #6 O3 #14 1 6 0 1.437 1.418 0.019 0.130 5.047 C4 #6 H4 #21 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.176 4.258 C5 #7 O4 #15 1 6 0 1.428 1.418 0.010 0.032 5.047 C5 #7 H5 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #8 O2 #9 1 6 0 1.442 1.418 0.024 0.200 5.047 C6 #8 C10 #16 1 1 0 1.532 1.508 0.024 0.169 4.258 C6 #8 H6 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 O2 #9 C7 #10 6 1 0 1.428 1.418 0.010 0.039 5.047 C7 #10 H7 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 N1 #12 4 42 0 1.161 1.160 0.001 0.001 16.582 C9 #13 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #13 H10 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 O3 #14 H13 #30 6 21 0 0.978 0.972 0.006 0.020 7.794 O4 #15 H14 #31 6 21 0 0.979 0.972 0.007 0.028 7.794 C10 #16 O5 #17 1 6 0 1.430 1.418 0.012 0.048 5.047 C10 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #16 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 O5 #17 H15 #32 6 21 0 0.977 0.972 0.005 0.013 7.794 TOTAL BOND STRAIN ENERGY = 2.8313 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C7 1 15 1 0 97.818 97.335 0.483 0.008 1.654 S1 C1 #2 C2 15 1 1 0 109.580 107.397 2.183 0.076 0.743 S1 C1 #2 C8 15 1 4 0 111.448 112.432 -0.984 0.022 1.028 S1 C1 #2 H1 15 1 5 0 106.231 109.609 -3.378 0.147 0.576 C2 C1 #2 C8 1 1 4 0 112.181 110.265 1.916 0.080 1.006 C2 C1 #2 H1 1 1 5 0 108.762 110.549 -1.787 0.045 0.636 C8 C1 #2 H1 4 1 5 0 108.423 111.417 -2.994 0.123 0.615 C1 C2 #3 O1 1 1 6 0 112.952 108.133 4.819 0.488 0.992 C1 C2 #3 C9 1 1 1 0 112.418 109.608 2.810 0.144 0.851 C1 C2 #3 H2 1 1 5 0 109.397 110.549 -1.152 0.019 0.636 O1 C2 #3 C9 6 1 1 0 107.039 108.133 -1.094 0.026 0.992 O1 C2 #3 H2 6 1 5 0 108.092 108.577 -0.485 0.004 0.781 C9 C2 #3 H2 1 1 5 0 106.662 110.549 -3.887 0.216 0.636 C2 O1 #4 C3 1 6 1 0 112.664 106.926 5.738 0.829 1.197 O1 C3 #5 C4 6 1 1 0 107.325 108.133 -0.808 0.014 0.992 O1 C3 #5 C7 6 1 1 0 113.258 108.133 5.125 0.551 0.992 O1 C3 #5 H3 6 1 5 0 108.434 108.577 -0.143 0.000 0.781 C4 C3 #5 C7 1 1 1 0 108.443 109.608 -1.165 0.026 0.851 C4 C3 #5 H3 1 1 5 0 107.835 110.549 -2.714 0.105 0.636 C7 C3 #5 H3 1 1 5 0 111.335 110.549 0.786 0.009 0.636 C3 C4 #6 C5 1 1 1 0 111.084 109.608 1.476 0.040 0.851 C3 C4 #6 O3 1 1 6 0 110.274 108.133 2.141 0.098 0.992 C3 C4 #6 H4 1 1 5 0 110.665 110.549 0.116 0.000 0.636 C5 C4 #6 O3 1 1 6 0 108.659 108.133 0.526 0.006 0.992 C5 C4 #6 H4 1 1 5 0 110.343 110.549 -0.206 0.001 0.636 O3 C4 #6 H4 6 1 5 0 105.659 108.577 -2.918 0.149 0.781 C4 C5 #7 C6 1 1 1 0 109.792 109.608 0.184 0.001 0.851 C4 C5 #7 O4 1 1 6 0 109.120 108.133 0.987 0.021 0.992 C4 C5 #7 H5 1 1 5 0 109.127 110.549 -1.422 0.028 0.636 C6 C5 #7 O4 1 1 6 0 111.211 108.133 3.078 0.202 0.992 C6 C5 #7 H5 1 1 5 0 110.313 110.549 -0.236 0.001 0.636 O4 C5 #7 H5 6 1 5 0 107.217 108.577 -1.360 0.032 0.781 C5 C6 #8 O2 1 1 6 0 110.485 108.133 2.352 0.118 0.992 C5 C6 #8 C10 1 1 1 0 111.473 109.608 1.865 0.064 0.851 C5 C6 #8 H6 1 1 5 0 111.054 110.549 0.505 0.004 0.636 O2 C6 #8 C10 6 1 1 0 107.461 108.133 -0.672 0.010 0.992 O2 C6 #8 H6 6 1 5 0 108.257 108.577 -0.320 0.002 0.781 C10 C6 #8 H6 1 1 5 0 107.969 110.549 -2.580 0.095 0.636 C6 O2 #9 C7 1 6 1 0 112.206 106.926 5.280 0.705 1.197 S1 C7 #10 C3 15 1 1 0 109.961 107.397 2.564 0.105 0.743 S1 C7 #10 O2 15 1 6 0 109.094 112.012 -2.918 0.242 1.273 S1 C7 #10 H7 15 1 5 0 107.015 109.609 -2.594 0.087 0.576 C3 C7 #10 O2 1 1 6 0 110.399 108.133 2.266 0.110 0.992 C3 C7 #10 H7 1 1 5 0 111.219 110.549 0.670 0.006 0.636 O2 C7 #10 H7 6 1 5 0 109.069 108.577 0.492 0.004 0.781 C1 C8 #11 N1 1 4 42 0 179.556 180.000 -0.444 0.002 0.463 C2 C9 #13 H8 1 1 5 0 111.382 110.549 0.833 0.010 0.636 C2 C9 #13 H9 1 1 5 0 111.691 110.549 1.142 0.018 0.636 C2 C9 #13 H10 1 1 5 0 109.985 110.549 -0.564 0.004 0.636 H8 C9 #13 H9 5 1 5 0 109.042 108.836 0.206 0.000 0.516 H8 C9 #13 H10 5 1 5 0 108.386 108.836 -0.450 0.002 0.516 H9 C9 #13 H10 5 1 5 0 106.170 108.836 -2.666 0.082 0.516 C4 O3 #14 H13 1 6 21 0 105.593 106.503 -0.910 0.014 0.793 C5 O4 #15 H14 1 6 21 0 105.483 106.503 -1.020 0.018 0.793 C6 C10 #16 O5 1 1 6 0 109.517 108.133 1.384 0.041 0.992 C6 C10 #16 H11 1 1 5 0 111.742 110.549 1.193 0.020 0.636 C6 C10 #16 H12 1 1 5 0 111.131 110.549 0.582 0.005 0.636 O5 C10 #16 H11 6 1 5 0 108.205 108.577 -0.372 0.002 0.781 O5 C10 #16 H12 6 1 5 0 107.182 108.577 -1.395 0.034 0.781 H11 C10 #16 H12 5 1 5 0 108.915 108.836 0.079 0.000 0.516 C10 O5 #17 H15 1 6 21 0 105.616 106.503 -0.887 0.014 0.793 TOTAL ANGLE STRAIN ENERGY = 5.3304 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C7 1 15 1 0 97.818 0.483 0.035 0.005 0.125 C7 S1 #1 C1 1 15 1 0 97.818 0.483 0.022 0.003 0.125 S1 C1 #2 C2 15 1 1 0 109.580 2.183 0.035 0.042 0.217 C2 C1 #2 S1 1 1 15 0 109.580 2.183 0.037 0.028 0.139 S1 C1 #2 C8 15 1 4 0 111.448 -0.984 0.035 -0.043 0.500 C8 C1 #2 S1 4 1 15 0 111.448 -0.984 0.017 -0.012 0.300 S1 C1 #2 H1 15 1 5 0 106.231 -3.378 0.035 -0.076 0.255 H1 C1 #2 S1 5 1 15 0 106.231 -3.378 0.003 0.000 0.018 C2 C1 #2 C8 1 1 4 0 112.181 1.916 0.037 0.054 0.300 C8 C1 #2 C2 4 1 1 0 112.181 1.916 0.017 0.024 0.300 C2 C1 #2 H1 1 1 5 0 108.762 -1.787 0.037 -0.038 0.227 H1 C1 #2 C2 5 1 1 0 108.762 -1.787 0.003 -0.001 0.070 C8 C1 #2 H1 4 1 5 0 108.423 -2.994 0.017 -0.037 0.300 H1 C1 #2 C8 5 1 4 0 108.423 -2.994 0.003 -0.002 0.100 C1 C2 #3 O1 1 1 6 0 112.952 4.819 0.037 0.078 0.173 O1 C2 #3 C1 6 1 1 0 112.952 4.819 0.021 0.108 0.417 C1 C2 #3 C9 1 1 1 0 112.418 2.810 0.037 0.054 0.206 C9 C2 #3 C1 1 1 1 0 112.418 2.810 0.021 0.030 0.206 C1 C2 #3 H2 1 1 5 0 109.397 -1.152 0.037 -0.024 0.227 H2 C2 #3 C1 5 1 1 0 109.397 -1.152 0.006 -0.001 0.070 O1 C2 #3 C9 6 1 1 0 107.039 -1.094 0.021 -0.024 0.417 C9 C2 #3 O1 1 1 6 0 107.039 -1.094 0.021 -0.010 0.173 O1 C2 #3 H2 6 1 5 0 108.092 -0.485 0.021 -0.011 0.436 H2 C2 #3 O1 5 1 6 0 108.092 -0.485 0.006 0.000 0.013 C9 C2 #3 H2 1 1 5 0 106.662 -3.887 0.021 -0.046 0.227 H2 C2 #3 C9 5 1 1 0 106.662 -3.887 0.006 -0.004 0.070 C2 O1 #4 C3 1 6 1 0 112.664 5.738 0.021 0.095 0.309 C3 O1 #4 C2 1 6 1 0 112.664 5.738 0.022 0.100 0.309 O1 C3 #5 C4 6 1 1 0 107.325 -0.808 0.022 -0.019 0.417 C4 C3 #5 O1 1 1 6 0 107.325 -0.808 0.026 -0.009 0.173 O1 C3 #5 C7 6 1 1 0 113.258 5.125 0.022 0.120 0.417 C7 C3 #5 O1 1 1 6 0 113.258 5.125 0.032 0.071 0.173 O1 C3 #5 H3 6 1 5 0 108.434 -0.143 0.022 -0.004 0.436 H3 C3 #5 O1 5 1 6 0 108.434 -0.143 0.006 0.000 0.013 C4 C3 #5 C7 1 1 1 0 108.443 -1.165 0.026 -0.015 0.206 C7 C3 #5 C4 1 1 1 0 108.443 -1.165 0.032 -0.019 0.206 C4 C3 #5 H3 1 1 5 0 107.835 -2.714 0.026 -0.040 0.227 H3 C3 #5 C4 5 1 1 0 107.835 -2.714 0.006 -0.003 0.070 C7 C3 #5 H3 1 1 5 0 111.335 0.786 0.032 0.014 0.227 H3 C3 #5 C7 5 1 1 0 111.335 0.786 0.006 0.001 0.070 C3 C4 #6 C5 1 1 1 0 111.084 1.476 0.026 0.020 0.206 C5 C4 #6 C3 1 1 1 0 111.084 1.476 0.023 0.018 0.206 C3 C4 #6 O3 1 1 6 0 110.274 2.141 0.026 0.024 0.173 O3 C4 #6 C3 6 1 1 0 110.274 2.141 0.019 0.043 0.417 C3 C4 #6 H4 1 1 5 0 110.665 0.116 0.026 0.002 0.227 H4 C4 #6 C3 5 1 1 0 110.665 0.116 0.004 0.000 0.070 C5 C4 #6 O3 1 1 6 0 108.659 0.526 0.023 0.005 0.173 O3 C4 #6 C5 6 1 1 0 108.659 0.526 0.019 0.011 0.417 C5 C4 #6 H4 1 1 5 0 110.343 -0.206 0.023 -0.003 0.227 H4 C4 #6 C5 5 1 1 0 110.343 -0.206 0.004 0.000 0.070 O3 C4 #6 H4 6 1 5 0 105.659 -2.918 0.019 -0.062 0.436 H4 C4 #6 O3 5 1 6 0 105.659 -2.918 0.004 0.000 0.013 C4 C5 #7 C6 1 1 1 0 109.792 0.184 0.023 0.002 0.206 C6 C5 #7 C4 1 1 1 0 109.792 0.184 0.025 0.002 0.206 C4 C5 #7 O4 1 1 6 0 109.120 0.987 0.023 0.010 0.173 O4 C5 #7 C4 6 1 1 0 109.120 0.987 0.010 0.010 0.417 C4 C5 #7 H5 1 1 5 0 109.127 -1.422 0.023 -0.019 0.227 H5 C5 #7 C4 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070 C6 C5 #7 O4 1 1 6 0 111.211 3.078 0.025 0.033 0.173 O4 C5 #7 C6 6 1 1 0 111.211 3.078 0.010 0.031 0.417 C6 C5 #7 H5 1 1 5 0 110.313 -0.236 0.025 -0.003 0.227 H5 C5 #7 C6 5 1 1 0 110.313 -0.236 0.004 0.000 0.070 O4 C5 #7 H5 6 1 5 0 107.217 -1.360 0.010 -0.014 0.436 H5 C5 #7 O4 5 1 6 0 107.217 -1.360 0.004 0.000 0.013 C5 C6 #8 O2 1 1 6 0 110.485 2.352 0.025 0.025 0.173 O2 C6 #8 C5 6 1 1 0 110.485 2.352 0.024 0.059 0.417 C5 C6 #8 C10 1 1 1 0 111.473 1.865 0.025 0.024 0.206 C10 C6 #8 C5 1 1 1 0 111.473 1.865 0.024 0.023 0.206 C5 C6 #8 H6 1 1 5 0 111.054 0.505 0.025 0.007 0.227 H6 C6 #8 C5 5 1 1 0 111.054 0.505 0.005 0.000 0.070 O2 C6 #8 C10 6 1 1 0 107.461 -0.672 0.024 -0.017 0.417 C10 C6 #8 O2 1 1 6 0 107.461 -0.672 0.024 -0.007 0.173 O2 C6 #8 H6 6 1 5 0 108.257 -0.320 0.024 -0.008 0.436 H6 C6 #8 O2 5 1 6 0 108.257 -0.320 0.005 0.000 0.013 C10 C6 #8 H6 1 1 5 0 107.969 -2.580 0.024 -0.035 0.227 H6 C6 #8 C10 5 1 1 0 107.969 -2.580 0.005 -0.002 0.070 C6 O2 #9 C7 1 6 1 0 112.206 5.280 0.024 0.099 0.309 C7 O2 #9 C6 1 6 1 0 112.206 5.280 0.010 0.043 0.309 S1 C7 #10 C3 15 1 1 0 109.961 2.564 0.022 0.030 0.217 C3 C7 #10 S1 1 1 15 0 109.961 2.564 0.032 0.028 0.139 S1 C7 #10 O2 15 1 6 0 109.094 -2.918 0.022 -0.080 0.500 O2 C7 #10 S1 6 1 15 0 109.094 -2.918 0.010 -0.023 0.300 S1 C7 #10 H7 15 1 5 0 107.015 -2.594 0.022 -0.036 0.255 H7 C7 #10 S1 5 1 15 0 107.015 -2.594 0.003 0.000 0.018 C3 C7 #10 O2 1 1 6 0 110.399 2.266 0.032 0.031 0.173 O2 C7 #10 C3 6 1 1 0 110.399 2.266 0.010 0.025 0.417 C3 C7 #10 H7 1 1 5 0 111.219 0.670 0.032 0.012 0.227 H7 C7 #10 C3 5 1 1 0 111.219 0.670 0.003 0.000 0.070 O2 C7 #10 H7 6 1 5 0 109.069 0.492 0.010 0.006 0.436 H7 C7 #10 O2 5 1 6 0 109.069 0.492 0.003 0.000 0.013 C2 C9 #13 H8 1 1 5 0 111.382 0.833 0.021 0.010 0.227 H8 C9 #13 C2 5 1 1 0 111.382 0.833 0.001 0.000 0.070 C2 C9 #13 H9 1 1 5 0 111.691 1.142 0.021 0.013 0.227 H9 C9 #13 C2 5 1 1 0 111.691 1.142 0.002 0.000 0.070 C2 C9 #13 H10 1 1 5 0 109.985 -0.564 0.021 -0.007 0.227 H10 C9 #13 C2 5 1 1 0 109.985 -0.564 0.003 0.000 0.070 H8 C9 #13 H9 5 1 5 0 109.042 0.206 0.001 0.000 0.115 H9 C9 #13 H8 5 1 5 0 109.042 0.206 0.002 0.000 0.115 H8 C9 #13 H10 5 1 5 0 108.386 -0.450 0.001 0.000 0.115 H10 C9 #13 H8 5 1 5 0 108.386 -0.450 0.003 0.000 0.115 H9 C9 #13 H10 5 1 5 0 106.170 -2.666 0.002 -0.002 0.115 H10 C9 #13 H9 5 1 5 0 106.170 -2.666 0.003 -0.002 0.115 C4 O3 #14 H13 1 6 21 0 105.593 -0.910 0.019 -0.011 0.256 H13 O3 #14 C4 21 6 1 0 105.593 -0.910 0.006 -0.002 0.143 C5 O4 #15 H14 1 6 21 0 105.483 -1.020 0.010 -0.006 0.256 H14 O4 #15 C5 21 6 1 0 105.483 -1.020 0.007 -0.003 0.143 C6 C10 #16 O5 1 1 6 0 109.517 1.384 0.024 0.014 0.173 O5 C10 #16 C6 6 1 1 0 109.517 1.384 0.012 0.017 0.417 C6 C10 #16 H11 1 1 5 0 111.742 1.193 0.024 0.016 0.227 H11 C10 #16 C6 5 1 1 0 111.742 1.193 0.001 0.000 0.070 C6 C10 #16 H12 1 1 5 0 111.131 0.582 0.024 0.008 0.227 H12 C10 #16 C6 5 1 1 0 111.131 0.582 0.002 0.000 0.070 O5 C10 #16 H11 6 1 5 0 108.205 -0.372 0.012 -0.005 0.436 H11 C10 #16 O5 5 1 6 0 108.205 -0.372 0.001 0.000 0.013 O5 C10 #16 H12 6 1 5 0 107.182 -1.395 0.012 -0.018 0.436 H12 C10 #16 O5 5 1 6 0 107.182 -1.395 0.002 0.000 0.013 H11 C10 #16 H12 5 1 5 0 108.915 0.079 0.001 0.000 0.115 H12 C10 #16 H11 5 1 5 0 108.915 0.079 0.002 0.000 0.115 C10 O5 #17 H15 1 6 21 0 105.616 -0.887 0.012 -0.007 0.256 H15 O5 #17 C10 21 6 1 0 105.616 -0.887 0.005 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7128 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 O1 15 1 1 6 0 62.564 0.001 0.000 0.000 0.300 S1 C1 #2 C2 #3 C9 15 1 1 1 0 -176.175 0.002 -0.714 0.698 0.000 S1 C1 #2 C2 #3 H2 15 1 1 5 0 -57.876 0.414 1.142 -0.644 0.367 S1 C7 #10 C3 #5 O1 15 1 1 6 0 -62.407 0.001 0.000 0.000 0.300 S1 C7 #10 C3 #5 C4 15 1 1 1 0 178.580 0.000 -0.714 0.698 0.000 S1 C7 #10 C3 #5 H3 15 1 1 5 0 60.099 0.372 1.142 -0.644 0.367 S1 C7 #10 O2 #9 C6 15 1 6 1 0 175.921 0.002 0.000 0.000 0.200 C1 S1 #1 C7 #10 C3 1 15 1 1 0 52.766 -0.718 -1.047 0.170 0.398 C1 S1 #1 C7 #10 O2 1 15 1 6 0 173.974 0.010 0.000 0.000 0.400 C1 S1 #1 C7 #10 H7 1 15 1 5 0 -68.154 0.605 1.143 -0.231 0.447 C1 C2 #3 O1 #4 C3 1 1 6 1 0 -66.045 0.171 -0.681 0.755 0.755 C1 C2 #3 C9 #13 H8 1 1 1 5 0 54.777 0.088 0.639 -0.630 0.264 C1 C2 #3 C9 #13 H9 1 1 1 5 0 -67.419 -0.085 0.639 -0.630 0.264 C1 C2 #3 C9 #13 H10 1 1 1 5 0 174.964 0.001 0.639 -0.630 0.264 C2 C1 #2 S1 #1 C7 1 1 15 1 0 -52.858 -0.718 -1.047 0.170 0.398 C2 O1 #4 C3 #5 C4 1 6 1 1 0 -174.460 0.021 -0.681 0.755 0.755 C2 O1 #4 C3 #5 C7 1 6 1 1 0 65.885 0.167 -0.681 0.755 0.755 C2 O1 #4 C3 #5 H3 1 6 1 5 0 -58.218 0.668 0.571 0.319 0.570 O1 C2 #3 C1 #2 C8 6 1 1 4 0 -61.777 0.001 0.000 0.000 0.300 O1 C2 #3 C1 #2 H1 6 1 1 5 0 178.294 0.001 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H8 6 1 1 5 0 179.363 0.000 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H9 6 1 1 5 0 57.167 0.254 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H10 6 1 1 5 0 -60.450 0.323 -0.654 1.072 0.279 O1 C3 #5 C4 #6 C5 6 1 1 1 0 -176.708 0.009 -0.688 1.757 0.477 O1 C3 #5 C4 #6 O3 6 1 1 6 0 62.764 1.407 0.408 1.397 0.961 O1 C3 #5 C4 #6 H4 6 1 1 5 0 -53.777 0.185 -0.654 1.072 0.279 O1 C3 #5 C7 #10 O2 6 1 1 6 0 177.170 0.009 0.408 1.397 0.961 O1 C3 #5 C7 #10 H7 6 1 1 5 0 55.952 0.229 -0.654 1.072 0.279 C3 O1 #4 C2 #3 C9 1 6 1 1 0 169.695 0.072 -0.681 0.755 0.755 C3 O1 #4 C2 #3 H2 1 6 1 5 0 55.138 0.673 0.571 0.319 0.570 C3 C4 #6 C5 #7 C6 1 1 1 1 0 53.179 0.529 0.103 0.681 0.332 C3 C4 #6 C5 #7 O4 1 1 1 6 0 175.301 0.018 -0.688 1.757 0.477 C3 C4 #6 C5 #7 H5 1 1 1 5 0 -67.840 -0.089 0.639 -0.630 0.264 C3 C4 #6 O3 #14 H13 1 1 6 21 0 -52.412 0.179 0.000 0.270 0.237 C3 C7 #10 O2 #9 C6 1 1 6 1 0 -63.137 0.112 -0.681 0.755 0.755 C4 C3 #5 C7 #10 O2 1 1 1 6 0 58.156 0.744 -0.688 1.757 0.477 C4 C3 #5 C7 #10 H7 1 1 1 5 0 -63.062 -0.035 0.639 -0.630 0.264 C4 C5 #7 C6 #8 O2 1 1 1 6 0 -55.334 0.656 -0.688 1.757 0.477 C4 C5 #7 C6 #8 C10 1 1 1 1 0 -174.750 0.012 0.103 0.681 0.332 C4 C5 #7 C6 #8 H6 1 1 1 5 0 64.810 -0.056 0.639 -0.630 0.264 C4 C5 #7 O4 #15 H14 1 1 6 21 0 48.765 0.173 0.000 0.270 0.237 C5 C4 #6 C3 #5 C7 1 1 1 1 0 -54.020 0.536 0.103 0.681 0.332 C5 C4 #6 C3 #5 H3 1 1 1 5 0 66.656 -0.077 0.639 -0.630 0.264 C5 C4 #6 O3 #14 H13 1 1 6 21 0 -174.385 0.008 0.000 0.270 0.237 C5 C6 #8 O2 #9 C7 1 1 6 1 0 61.453 0.080 -0.681 0.755 0.755 C5 C6 #8 C10 #16 O5 1 1 1 6 0 178.476 0.002 -0.688 1.757 0.477 C5 C6 #8 C10 #16 H11 1 1 1 5 0 -61.643 -0.016 0.639 -0.630 0.264 C5 C6 #8 C10 #16 H12 1 1 1 5 0 60.247 0.003 0.639 -0.630 0.264 C6 C5 #7 C4 #6 O3 1 1 1 6 0 174.656 0.023 -0.688 1.757 0.477 C6 C5 #7 C4 #6 H4 1 1 1 5 0 -69.937 -0.109 0.639 -0.630 0.264 C6 C5 #7 O4 #15 H14 1 1 6 21 0 170.028 0.024 0.000 0.270 0.237 C6 O2 #9 C7 #10 H7 1 6 1 5 0 59.350 0.667 0.571 0.319 0.570 C6 C10 #16 O5 #17 H15 1 1 6 21 0 -49.073 0.173 0.000 0.270 0.237 O2 C6 #8 C5 #7 O4 6 1 1 6 0 -176.202 0.016 0.408 1.397 0.961 O2 C6 #8 C5 #7 H5 6 1 1 5 0 64.967 0.419 -0.654 1.072 0.279 O2 C6 #8 C10 #16 O5 6 1 1 6 0 57.280 1.308 0.408 1.397 0.961 O2 C6 #8 C10 #16 H11 6 1 1 5 0 177.161 0.004 -0.654 1.072 0.279 O2 C6 #8 C10 #16 H12 6 1 1 5 0 -60.949 0.334 -0.654 1.072 0.279 O2 C7 #10 C3 #5 H3 6 1 1 5 0 -60.325 0.320 -0.654 1.072 0.279 C7 S1 #1 C1 #2 C8 1 15 1 4 0 71.909 0.038 0.000 0.000 0.400 C7 S1 #1 C1 #2 H1 1 15 1 5 0 -170.187 0.031 1.143 -0.231 0.447 C7 C3 #5 C4 #6 O3 1 1 1 6 0 -174.548 0.024 -0.688 1.757 0.477 C7 C3 #5 C4 #6 H4 1 1 1 5 0 68.911 -0.100 0.639 -0.630 0.264 C7 O2 #9 C6 #8 C10 1 6 1 1 0 -176.734 0.007 -0.681 0.755 0.755 C7 O2 #9 C6 #8 H6 1 6 1 5 0 -60.355 0.668 0.571 0.319 0.570 C8 C1 #2 C2 #3 C9 4 1 1 1 0 59.484 0.000 0.000 0.000 0.300 C8 C1 #2 C2 #3 H2 4 1 1 5 0 177.783 0.001 0.000 0.000 0.300 C9 C2 #3 C1 #2 H1 1 1 1 5 0 -60.445 0.000 0.639 -0.630 0.264 O3 C4 #6 C3 #5 H3 6 1 1 5 0 -53.872 0.187 -0.654 1.072 0.279 O3 C4 #6 C5 #7 O4 6 1 1 6 0 -63.221 1.416 0.408 1.397 0.961 O3 C4 #6 C5 #7 H5 6 1 1 5 0 53.638 0.182 -0.654 1.072 0.279 O4 C5 #7 C4 #6 H4 6 1 1 5 0 52.185 0.153 -0.654 1.072 0.279 O4 C5 #7 C6 #8 C10 6 1 1 1 0 64.382 0.942 -0.688 1.757 0.477 O4 C5 #7 C6 #8 H6 6 1 1 5 0 -56.059 0.231 -0.654 1.072 0.279 C10 C6 #8 C5 #7 H5 1 1 1 5 0 -54.449 0.094 0.639 -0.630 0.264 O5 C10 #16 C6 #8 H6 6 1 1 5 0 -59.288 0.298 -0.654 1.072 0.279 H1 C1 #2 C2 #3 H2 5 1 1 5 0 57.854 -0.775 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H8 5 1 1 5 0 -65.121 -0.933 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H9 5 1 1 5 0 172.682 -0.010 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H10 5 1 1 5 0 55.065 -0.703 0.284 -1.386 0.314 H3 C3 #5 C4 #6 H4 5 1 1 5 0 -170.413 -0.017 0.284 -1.386 0.314 H3 C3 #5 C7 #10 H7 5 1 1 5 0 178.457 0.000 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H5 5 1 1 5 0 169.045 -0.022 0.284 -1.386 0.314 H4 C4 #6 O3 #14 H13 5 1 6 21 0 67.208 0.191 0.596 -0.276 0.346 H5 C5 #7 C6 #8 H6 5 1 1 5 0 -174.889 -0.005 0.284 -1.386 0.314 H5 C5 #7 O4 #15 H14 5 1 6 21 0 -69.300 0.182 0.596 -0.276 0.346 H6 C6 #8 C10 #16 H11 5 1 1 5 0 60.593 -0.840 0.284 -1.386 0.314 H6 C6 #8 C10 #16 H12 5 1 1 5 0 -177.517 -0.001 0.284 -1.386 0.314 H11 C10 #16 O5 #17 H15 5 1 6 21 0 -171.098 0.015 0.596 -0.276 0.346 H12 C10 #16 O5 #17 H15 5 1 6 21 0 71.587 0.175 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 11.5490 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 106.811 18.892 52.904 -34.012 86.774 1.146 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 S1 #1 3.172 1.010 2.161 -1.151 19.914 4.057 0.117 C3 #5 C1 #2 3.000 0.855 1.646 -0.790 9.832 3.938 0.068 C4 #6 S1 #1 4.132 -0.128 0.148 -0.276 -7.670 4.180 0.128 C4 #6 C1 #2 4.405 -0.049 0.016 -0.065 8.974 3.938 0.068 C4 #6 C2 #3 3.713 -0.057 0.142 -0.199 5.188 3.938 0.068 C5 #7 S1 #1 4.585 -0.101 0.038 -0.140 -9.227 4.180 0.128 C5 #7 O1 #4 3.765 -0.068 0.069 -0.137 -10.237 3.771 0.068 C6 #8 S1 #1 3.996 -0.117 0.226 -0.344 -7.928 4.180 0.128 C6 #8 O1 #4 4.205 -0.050 0.016 -0.066 -12.238 3.771 0.068 C6 #8 C3 #5 2.903 1.318 2.294 -0.976 6.613 3.938 0.068 O2 #9 C1 #2 4.064 -0.057 0.026 -0.083 -14.579 3.771 0.068 O2 #9 C2 #3 4.301 -0.045 0.012 -0.057 -11.966 3.771 0.068 O2 #9 O1 #4 3.725 -0.071 0.042 -0.113 20.689 3.558 0.076 O2 #9 C4 #6 2.867 0.881 1.683 -0.802 -13.388 3.771 0.068 C7 #10 C2 #3 3.001 0.851 1.639 -0.788 11.657 3.938 0.068 C7 #10 C5 #7 2.887 1.406 2.415 -1.009 12.108 3.938 0.068 C8 #11 O1 #4 3.001 0.721 1.427 -0.706 -16.325 3.909 0.064 C8 #11 C3 #5 3.673 -0.025 0.229 -0.254 8.919 4.053 0.067 C8 #11 C7 #10 3.244 0.393 0.960 -0.567 13.769 4.053 0.067 N1 #12 S1 #1 3.726 -0.019 0.516 -0.535 16.903 4.162 0.130 N1 #12 C2 #3 3.521 -0.017 0.262 -0.279 -10.880 3.914 0.070 N1 #12 O1 #4 3.773 -0.071 0.064 -0.135 27.100 3.742 0.071 N1 #12 C3 #5 4.476 -0.046 0.012 -0.058 -11.445 3.914 0.070 N1 #12 C7 #10 3.978 -0.069 0.057 -0.126 -23.424 3.914 0.070 C9 #13 S1 #1 4.174 -0.128 0.130 -0.259 0.000 4.180 0.128 C9 #13 C3 #5 3.700 -0.055 0.149 -0.204 0.000 3.938 0.068 C9 #13 C7 #10 4.429 -0.048 0.015 -0.063 0.000 3.938 0.068 C9 #13 C8 #11 3.019 1.139 2.039 -0.900 0.000 4.053 0.067 C9 #13 N1 #12 3.767 -0.066 0.113 -0.179 0.000 3.914 0.070 O3 #14 C2 #3 4.130 -0.054 0.021 -0.075 -15.125 3.771 0.068 O3 #14 O1 #4 2.840 0.471 1.130 -0.659 32.815 3.558 0.076 O3 #14 C6 #8 3.761 -0.068 0.070 -0.138 -12.443 3.771 0.068 O3 #14 C7 #10 3.771 -0.068 0.068 -0.136 -22.607 3.771 0.068 O4 #15 C3 #5 3.771 -0.068 0.068 -0.136 -12.410 3.771 0.068 O4 #15 O2 #9 3.702 -0.072 0.046 -0.118 25.277 3.558 0.076 O4 #15 C7 #10 4.168 -0.052 0.018 -0.070 -27.300 3.771 0.068 O4 #15 O3 #14 2.840 0.472 1.131 -0.659 39.851 3.558 0.076 C10 #16 S1 #1 5.037 -0.064 0.011 -0.075 -8.409 4.180 0.128 C10 #16 C3 #5 4.298 -0.055 0.022 -0.076 5.988 3.938 0.068 C10 #16 C4 #6 3.876 -0.067 0.083 -0.150 4.974 3.938 0.068 C10 #16 C7 #10 3.702 -0.055 0.148 -0.203 9.479 3.938 0.068 C10 #16 O4 #15 2.996 0.454 1.059 -0.605 -15.570 3.771 0.068 O5 #17 C5 #7 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068 O5 #17 O2 #9 2.769 0.706 1.481 -0.775 33.639 3.558 0.076 O5 #17 C7 #10 4.079 -0.057 0.025 -0.081 -27.893 3.771 0.068 H1 #18 O1 #4 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035 H1 #18 C7 #10 3.724 -0.027 0.018 -0.045 0.000 3.599 0.028 H1 #18 N1 #12 3.162 0.002 0.131 -0.129 0.000 3.563 0.030 H1 #18 C9 #13 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H2 #19 S1 #1 2.924 0.765 1.367 -0.602 0.000 3.929 0.044 H2 #19 C3 #5 2.593 0.717 1.184 -0.467 0.000 3.599 0.028 H2 #19 C7 #10 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H2 #19 C8 #11 3.444 -0.013 0.076 -0.089 0.000 3.763 0.025 H2 #19 H1 #18 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H3 #20 S1 #1 2.969 0.628 1.174 -0.546 0.000 3.929 0.044 H3 #20 C1 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H3 #20 C2 #3 2.623 0.626 1.061 -0.434 0.000 3.599 0.028 H3 #20 C5 #7 2.795 0.268 0.557 -0.289 0.000 3.599 0.028 H3 #20 C6 #8 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028 H3 #20 O2 #9 2.725 0.134 0.391 -0.257 0.000 3.325 0.035 H3 #20 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035 H3 #20 H2 #19 2.335 0.171 0.376 -0.205 0.000 2.970 0.022 H4 #21 O1 #4 2.607 0.291 0.632 -0.342 0.000 3.325 0.035 H4 #21 C6 #8 2.835 0.216 0.480 -0.264 0.000 3.599 0.028 H4 #21 O2 #9 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #21 C7 #10 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H4 #21 O4 #15 2.616 0.276 0.611 -0.334 0.000 3.325 0.035 H4 #21 H3 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H5 #22 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H5 #22 O2 #9 2.749 0.111 0.355 -0.243 0.000 3.325 0.035 H5 #22 C7 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H5 #22 O3 #14 2.604 0.296 0.641 -0.344 0.000 3.325 0.035 H5 #22 C10 #16 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H5 #22 H3 #20 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H5 #22 H4 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #23 S1 #1 4.279 -0.036 0.015 -0.051 0.000 3.929 0.044 H6 #23 C3 #5 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H6 #23 C4 #6 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H6 #23 C7 #10 2.623 0.625 1.059 -0.434 0.000 3.599 0.028 H6 #23 O4 #15 2.696 0.164 0.440 -0.275 0.000 3.325 0.035 H6 #23 O5 #17 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H6 #23 H4 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022 H6 #23 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H7 #24 C1 #2 2.958 0.100 0.301 -0.201 0.000 3.599 0.028 H7 #24 C2 #3 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028 H7 #24 O1 #4 2.749 0.111 0.354 -0.243 0.000 3.325 0.035 H7 #24 C4 #6 2.771 0.304 0.610 -0.306 0.000 3.599 0.028 H7 #24 C5 #7 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028 H7 #24 C6 #8 2.623 0.625 1.059 -0.434 0.000 3.599 0.028 H7 #24 C8 #11 2.900 0.269 0.540 -0.271 0.000 3.763 0.025 H7 #24 N1 #12 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030 H7 #24 H3 #20 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #24 H4 #21 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022 H7 #24 H6 #23 2.383 0.121 0.302 -0.180 0.000 2.970 0.022 H8 #25 C1 #2 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H8 #25 O1 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H8 #25 C8 #11 3.320 0.005 0.118 -0.113 0.000 3.763 0.025 H8 #25 H1 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H8 #25 H2 #19 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H9 #26 C1 #2 2.885 0.161 0.397 -0.236 0.000 3.599 0.028 H9 #26 O1 #4 2.638 0.242 0.559 -0.317 0.000 3.325 0.035 H9 #26 C8 #11 2.782 0.469 0.823 -0.354 0.000 3.763 0.025 H9 #26 N1 #12 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030 H9 #26 H2 #19 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 C1 #2 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #27 O1 #4 2.638 0.240 0.557 -0.317 0.000 3.325 0.035 H10 #27 H2 #19 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H11 #28 C5 #7 2.816 0.239 0.515 -0.276 0.000 3.599 0.028 H11 #28 O2 #9 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H11 #28 O4 #15 2.720 0.139 0.399 -0.260 0.000 3.325 0.035 H11 #28 H5 #22 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #28 H6 #23 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H12 #29 C5 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H12 #29 O2 #9 2.672 0.194 0.486 -0.292 0.000 3.325 0.035 H12 #29 O4 #15 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035 H12 #29 H5 #22 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H12 #29 H6 #23 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 O1 #4 2.374 -0.018 0.031 -0.049 -30.691 2.469 0.019 H13 #30 C3 #5 2.507 0.392 0.766 -0.374 10.910 3.276 0.033 H13 #30 C5 #7 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033 H13 #30 H3 #20 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021 H13 #30 H4 #21 2.284 0.083 0.238 -0.156 0.000 2.792 0.021 H14 #31 C4 #6 2.446 0.546 0.984 -0.438 11.176 3.276 0.033 H14 #31 C6 #8 3.259 -0.033 0.035 -0.068 8.430 3.276 0.033 H14 #31 O3 #14 2.343 -0.017 0.036 -0.053 -37.737 2.469 0.019 H14 #31 H4 #21 2.686 -0.020 0.035 -0.054 0.000 2.792 0.021 H14 #31 H5 #22 2.312 0.064 0.208 -0.144 0.000 2.792 0.021 H15 #32 C6 #8 2.460 0.507 0.930 -0.423 11.115 3.276 0.033 H15 #32 O2 #9 2.262 -0.010 0.056 -0.067 -32.170 2.469 0.019 H15 #32 C7 #10 3.533 -0.028 0.012 -0.040 18.906 3.276 0.033 H15 #32 H6 #23 2.764 -0.021 0.024 -0.045 0.000 2.792 0.021 H15 #32 H11 #28 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 H15 #32 H12 #29 2.329 0.055 0.192 -0.138 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CEWCUC10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37 H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5 H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5 H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5 H22 #33 5 H23 #34 5 H24 #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC H22 #33 HC H23 #34 HC H24 #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150 C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150 H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150 H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150 H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150 H22 #33 0.150 H23 #34 0.150 H24 #35 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000 H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000 H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000 H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000 H22 #33 0.000 H23 #34 0.000 H24 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 113.91582 Bond Stretching 5.71859 Angle Bending 1.41210 Out-of-Plane Bending 0.00209 Stretch-Bend -0.95321 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.02867 Total Torsion 0.02867 Nonbonded vdW Repulsion 78.51085 vdW Attraction -40.50676 Net vdW 38.00409 Electrostatic 69.70350 RMS gradient = 2.49E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.064 8.296 P1 #1 C1 #3 25 37 0 1.804 1.755 0.049 0.565 3.586 P1 #1 C7 #9 25 37 0 1.804 1.755 0.049 0.564 3.586 P1 #1 C13 #15 25 37 0 1.804 1.755 0.049 0.563 3.586 C1 #3 C2 #4 37 37 0 1.404 1.374 0.030 0.340 5.573 C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.309 5.573 C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.168 5.573 C2 #4 H10 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #5 C4 #6 37 37 0 1.393 1.374 0.019 0.138 5.573 C3 #5 H11 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.148 5.573 C4 #6 H12 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.193 5.573 C5 #7 H13 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #8 H14 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #9 C8 #10 37 37 0 1.404 1.374 0.030 0.341 5.573 C7 #9 C12 #14 37 37 0 1.403 1.374 0.029 0.308 5.573 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.168 5.573 C8 #10 H15 #26 37 5 0 1.089 1.084 0.005 0.011 5.306 C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.138 5.573 C9 #11 H16 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.394 1.374 0.020 0.148 5.573 C10 #12 H17 #28 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.193 5.573 C11 #13 H18 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 H19 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #15 C14 #16 37 37 0 1.404 1.374 0.030 0.341 5.573 C13 #15 C18 #20 37 37 0 1.403 1.374 0.029 0.310 5.573 C14 #16 C15 #17 37 37 0 1.395 1.374 0.021 0.169 5.573 C14 #16 H20 #31 37 5 0 1.089 1.084 0.005 0.011 5.306 C15 #17 C16 #18 37 37 0 1.393 1.374 0.019 0.137 5.573 C15 #17 H21 #32 37 5 0 1.087 1.084 0.003 0.004 5.306 C16 #18 C17 #19 37 37 0 1.394 1.374 0.020 0.148 5.573 C16 #18 H22 #33 37 5 0 1.087 1.084 0.003 0.003 5.306 C17 #19 C18 #20 37 37 0 1.396 1.374 0.022 0.191 5.573 C17 #19 H23 #34 37 5 0 1.087 1.084 0.003 0.004 5.306 C18 #20 H24 #35 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 5.7186 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 37 0 110.846 113.430 -2.584 0.163 1.097 O1 P1 #1 C7 32 25 37 0 110.847 113.430 -2.583 0.163 1.097 O1 P1 #1 C13 32 25 37 0 110.850 113.430 -2.580 0.163 1.097 C1 P1 #1 C7 37 25 37 0 108.059 107.124 0.935 0.018 0.947 C1 P1 #1 C13 37 25 37 0 108.060 107.124 0.936 0.018 0.947 C7 P1 #1 C13 37 25 37 0 108.061 107.124 0.937 0.018 0.947 P1 C1 #3 C2 25 37 37 0 118.640 121.600 -2.960 0.141 0.718 P1 C1 #3 C6 25 37 37 0 122.670 121.600 1.070 0.018 0.718 C2 C1 #3 C6 37 37 37 0 118.689 119.977 -1.288 0.025 0.669 C1 C2 #4 C3 37 37 37 0 120.753 119.977 0.776 0.009 0.669 C1 C2 #4 H10 37 37 5 0 119.619 120.571 -0.952 0.011 0.563 C3 C2 #4 H10 37 37 5 0 119.626 120.571 -0.945 0.011 0.563 C2 C3 #5 C4 37 37 37 0 119.941 119.977 -0.036 0.000 0.669 C2 C3 #5 H11 37 37 5 0 119.945 120.571 -0.626 0.005 0.563 C4 C3 #5 H11 37 37 5 0 120.114 120.571 -0.457 0.003 0.563 C3 C4 #6 C5 37 37 37 0 119.975 119.977 -0.002 0.000 0.669 C3 C4 #6 H12 37 37 5 0 119.977 120.571 -0.594 0.004 0.563 C5 C4 #6 H12 37 37 5 0 120.047 120.571 -0.524 0.003 0.563 C4 C5 #7 C6 37 37 37 0 120.144 119.977 0.167 0.000 0.669 C4 C5 #7 H13 37 37 5 0 119.888 120.571 -0.683 0.006 0.563 C6 C5 #7 H13 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C1 C6 #8 C5 37 37 37 0 120.497 119.977 0.520 0.004 0.669 C1 C6 #8 H14 37 37 5 0 120.814 120.571 0.243 0.001 0.563 C5 C6 #8 H14 37 37 5 0 118.689 120.571 -1.882 0.044 0.563 P1 C7 #9 C8 25 37 37 0 118.639 121.600 -2.961 0.141 0.718 P1 C7 #9 C12 25 37 37 0 122.669 121.600 1.069 0.018 0.718 C8 C7 #9 C12 37 37 37 0 118.690 119.977 -1.287 0.025 0.669 C7 C8 #10 C9 37 37 37 0 120.751 119.977 0.774 0.009 0.669 C7 C8 #10 H15 37 37 5 0 119.621 120.571 -0.950 0.011 0.563 C9 C8 #10 H15 37 37 5 0 119.628 120.571 -0.943 0.011 0.563 C8 C9 #11 C10 37 37 37 0 119.939 119.977 -0.038 0.000 0.669 C8 C9 #11 H16 37 37 5 0 119.943 120.571 -0.628 0.005 0.563 C10 C9 #11 H16 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C9 C10 #12 C11 37 37 37 0 119.980 119.977 0.003 0.000 0.669 C9 C10 #12 H17 37 37 5 0 119.973 120.571 -0.598 0.004 0.563 C11 C10 #12 H17 37 37 5 0 120.047 120.571 -0.524 0.003 0.563 C10 C11 #13 C12 37 37 37 0 120.141 119.977 0.164 0.000 0.669 C10 C11 #13 H18 37 37 5 0 119.887 120.571 -0.684 0.006 0.563 C12 C11 #13 H18 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C7 C12 #14 C11 37 37 37 0 120.499 119.977 0.522 0.004 0.669 C7 C12 #14 H19 37 37 5 0 120.815 120.571 0.244 0.001 0.563 C11 C12 #14 H19 37 37 5 0 118.686 120.571 -1.885 0.044 0.563 P1 C13 #15 C14 25 37 37 0 118.640 121.600 -2.960 0.141 0.718 P1 C13 #15 C18 25 37 37 0 122.672 121.600 1.072 0.018 0.718 C14 C13 #15 C18 37 37 37 0 118.686 119.977 -1.291 0.025 0.669 C13 C14 #16 C15 37 37 37 0 120.753 119.977 0.776 0.009 0.669 C13 C14 #16 H20 37 37 5 0 119.618 120.571 -0.953 0.011 0.563 C15 C14 #16 H20 37 37 5 0 119.628 120.571 -0.943 0.011 0.563 C14 C15 #17 C16 37 37 37 0 119.937 119.977 -0.040 0.000 0.669 C14 C15 #17 H21 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C16 C15 #17 H21 37 37 5 0 120.121 120.571 -0.450 0.003 0.563 C15 C16 #18 C17 37 37 37 0 119.979 119.977 0.002 0.000 0.669 C15 C16 #18 H22 37 37 5 0 119.974 120.571 -0.597 0.004 0.563 C17 C16 #18 H22 37 37 5 0 120.046 120.571 -0.525 0.003 0.563 C16 C17 #19 C18 37 37 37 0 120.146 119.977 0.169 0.000 0.669 C16 C17 #19 H23 37 37 5 0 119.885 120.571 -0.686 0.006 0.563 C18 C17 #19 H23 37 37 5 0 119.969 120.571 -0.602 0.004 0.563 C13 C18 #20 C17 37 37 37 0 120.498 119.977 0.521 0.004 0.669 C13 C18 #20 H24 37 37 5 0 120.813 120.571 0.242 0.001 0.563 C17 C18 #20 H24 37 37 5 0 118.689 120.571 -1.882 0.044 0.563 TOTAL ANGLE STRAIN ENERGY = 1.4121 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 37 0 110.846 -2.584 0.010 -0.020 0.300 C1 P1 #1 O1 37 25 32 0 110.846 -2.584 0.049 -0.096 0.300 O1 P1 #1 C7 32 25 37 0 110.847 -2.583 0.010 -0.020 0.300 C7 P1 #1 O1 37 25 32 0 110.847 -2.583 0.049 -0.096 0.300 O1 P1 #1 C13 32 25 37 0 110.850 -2.580 0.010 -0.020 0.300 C13 P1 #1 O1 37 25 32 0 110.850 -2.580 0.049 -0.095 0.300 C1 P1 #1 C7 37 25 37 0 108.059 0.935 0.049 0.035 0.300 C7 P1 #1 C1 37 25 37 0 108.059 0.935 0.049 0.035 0.300 C1 P1 #1 C13 37 25 37 0 108.060 0.936 0.049 0.035 0.300 C13 P1 #1 C1 37 25 37 0 108.060 0.936 0.049 0.035 0.300 C7 P1 #1 C13 37 25 37 0 108.061 0.937 0.049 0.035 0.300 C13 P1 #1 C7 37 25 37 0 108.061 0.937 0.049 0.035 0.300 P1 C1 #3 C2 25 37 37 0 118.640 -2.960 0.049 -0.183 0.500 C2 C1 #3 P1 37 37 25 0 118.640 -2.960 0.030 -0.067 0.300 P1 C1 #3 C6 25 37 37 0 122.670 1.070 0.049 0.066 0.500 C6 C1 #3 P1 37 37 25 0 122.670 1.070 0.029 0.023 0.300 C2 C1 #3 C6 37 37 37 0 118.689 -1.288 0.030 0.040 -0.411 C6 C1 #3 C2 37 37 37 0 118.689 -1.288 0.029 0.038 -0.411 C1 C2 #4 C3 37 37 37 0 120.753 0.776 0.030 -0.024 -0.411 C3 C2 #4 C1 37 37 37 0 120.753 0.776 0.021 -0.017 -0.411 C1 C2 #4 H10 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250 H10 C2 #4 C1 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279 C3 C2 #4 H10 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250 H10 C2 #4 C3 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279 C2 C3 #5 C4 37 37 37 0 119.941 -0.036 0.021 0.001 -0.411 C4 C3 #5 C2 37 37 37 0 119.941 -0.036 0.019 0.001 -0.411 C2 C3 #5 H11 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250 H11 C3 #5 C2 5 37 37 0 119.945 -0.626 0.003 -0.001 0.279 C4 C3 #5 H11 37 37 5 0 120.114 -0.457 0.019 -0.005 0.250 H11 C3 #5 C4 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 119.975 -0.002 0.019 0.000 -0.411 C5 C4 #6 C3 37 37 37 0 119.975 -0.002 0.020 0.000 -0.411 C3 C4 #6 H12 37 37 5 0 119.977 -0.594 0.019 -0.007 0.250 H12 C4 #6 C3 5 37 37 0 119.977 -0.594 0.003 -0.001 0.279 C5 C4 #6 H12 37 37 5 0 120.047 -0.524 0.020 -0.006 0.250 H12 C4 #6 C5 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279 C4 C5 #7 C6 37 37 37 0 120.144 0.167 0.020 -0.003 -0.411 C6 C5 #7 C4 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411 C4 C5 #7 H13 37 37 5 0 119.888 -0.683 0.020 -0.008 0.250 H13 C5 #7 C4 5 37 37 0 119.888 -0.683 0.003 -0.002 0.279 C6 C5 #7 H13 37 37 5 0 119.967 -0.604 0.022 -0.009 0.250 H13 C5 #7 C6 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 120.497 0.520 0.029 -0.015 -0.411 C5 C6 #8 C1 37 37 37 0 120.497 0.520 0.022 -0.012 -0.411 C1 C6 #8 H14 37 37 5 0 120.814 0.243 0.029 0.004 0.250 H14 C6 #8 C1 5 37 37 0 120.814 0.243 0.003 0.001 0.279 C5 C6 #8 H14 37 37 5 0 118.689 -1.882 0.022 -0.027 0.250 H14 C6 #8 C5 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279 P1 C7 #9 C8 25 37 37 0 118.639 -2.961 0.049 -0.183 0.500 C8 C7 #9 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300 P1 C7 #9 C12 25 37 37 0 122.669 1.069 0.049 0.066 0.500 C12 C7 #9 P1 37 37 25 0 122.669 1.069 0.029 0.023 0.300 C8 C7 #9 C12 37 37 37 0 118.690 -1.287 0.030 0.040 -0.411 C12 C7 #9 C8 37 37 37 0 118.690 -1.287 0.029 0.038 -0.411 C7 C8 #10 C9 37 37 37 0 120.751 0.774 0.030 -0.024 -0.411 C9 C8 #10 C7 37 37 37 0 120.751 0.774 0.021 -0.017 -0.411 C7 C8 #10 H15 37 37 5 0 119.621 -0.950 0.030 -0.018 0.250 H15 C8 #10 C7 5 37 37 0 119.621 -0.950 0.005 -0.004 0.279 C9 C8 #10 H15 37 37 5 0 119.628 -0.943 0.021 -0.012 0.250 H15 C8 #10 C9 5 37 37 0 119.628 -0.943 0.005 -0.004 0.279 C8 C9 #11 C10 37 37 37 0 119.939 -0.038 0.021 0.001 -0.411 C10 C9 #11 C8 37 37 37 0 119.939 -0.038 0.019 0.001 -0.411 C8 C9 #11 H16 37 37 5 0 119.943 -0.628 0.021 -0.008 0.250 H16 C9 #11 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279 C10 C9 #11 H16 37 37 5 0 120.117 -0.454 0.019 -0.005 0.250 H16 C9 #11 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 119.980 0.003 0.019 0.000 -0.411 C11 C10 #12 C9 37 37 37 0 119.980 0.003 0.020 0.000 -0.411 C9 C10 #12 H17 37 37 5 0 119.973 -0.598 0.019 -0.007 0.250 H17 C10 #12 C9 5 37 37 0 119.973 -0.598 0.003 -0.001 0.279 C11 C10 #12 H17 37 37 5 0 120.047 -0.524 0.020 -0.006 0.250 H17 C10 #12 C11 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279 C10 C11 #13 C12 37 37 37 0 120.141 0.164 0.020 -0.003 -0.411 C12 C11 #13 C10 37 37 37 0 120.141 0.164 0.022 -0.004 -0.411 C10 C11 #13 H18 37 37 5 0 119.887 -0.684 0.020 -0.008 0.250 H18 C11 #13 C10 5 37 37 0 119.887 -0.684 0.003 -0.002 0.279 C12 C11 #13 H18 37 37 5 0 119.971 -0.600 0.022 -0.008 0.250 H18 C11 #13 C12 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 120.499 0.522 0.029 -0.015 -0.411 C11 C12 #14 C7 37 37 37 0 120.499 0.522 0.022 -0.012 -0.411 C7 C12 #14 H19 37 37 5 0 120.815 0.244 0.029 0.004 0.250 H19 C12 #14 C7 5 37 37 0 120.815 0.244 0.003 0.001 0.279 C11 C12 #14 H19 37 37 5 0 118.686 -1.885 0.022 -0.027 0.250 H19 C12 #14 C11 5 37 37 0 118.686 -1.885 0.003 -0.004 0.279 P1 C13 #15 C14 25 37 37 0 118.640 -2.960 0.049 -0.182 0.500 C14 C13 #15 P1 37 37 25 0 118.640 -2.960 0.030 -0.067 0.300 P1 C13 #15 C18 25 37 37 0 122.672 1.072 0.049 0.066 0.500 C18 C13 #15 P1 37 37 25 0 122.672 1.072 0.029 0.023 0.300 C14 C13 #15 C18 37 37 37 0 118.686 -1.291 0.030 0.040 -0.411 C18 C13 #15 C14 37 37 37 0 118.686 -1.291 0.029 0.038 -0.411 C13 C14 #16 C15 37 37 37 0 120.753 0.776 0.030 -0.024 -0.411 C15 C14 #16 C13 37 37 37 0 120.753 0.776 0.021 -0.017 -0.411 C13 C14 #16 H20 37 37 5 0 119.618 -0.953 0.030 -0.018 0.250 H20 C14 #16 C13 5 37 37 0 119.618 -0.953 0.005 -0.004 0.279 C15 C14 #16 H20 37 37 5 0 119.628 -0.943 0.021 -0.012 0.250 H20 C14 #16 C15 5 37 37 0 119.628 -0.943 0.005 -0.004 0.279 C14 C15 #17 C16 37 37 37 0 119.937 -0.040 0.021 0.001 -0.411 C16 C15 #17 C14 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C14 C15 #17 H21 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250 H21 C15 #17 C14 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279 C16 C15 #17 H21 37 37 5 0 120.121 -0.450 0.019 -0.005 0.250 H21 C15 #17 C16 5 37 37 0 120.121 -0.450 0.003 -0.001 0.279 C15 C16 #18 C17 37 37 37 0 119.979 0.002 0.019 0.000 -0.411 C17 C16 #18 C15 37 37 37 0 119.979 0.002 0.020 0.000 -0.411 C15 C16 #18 H22 37 37 5 0 119.974 -0.597 0.019 -0.007 0.250 H22 C16 #18 C15 5 37 37 0 119.974 -0.597 0.003 -0.001 0.279 C17 C16 #18 H22 37 37 5 0 120.046 -0.525 0.020 -0.006 0.250 H22 C16 #18 C17 5 37 37 0 120.046 -0.525 0.003 -0.001 0.279 C16 C17 #19 C18 37 37 37 0 120.146 0.169 0.020 -0.003 -0.411 C18 C17 #19 C16 37 37 37 0 120.146 0.169 0.022 -0.004 -0.411 C16 C17 #19 H23 37 37 5 0 119.885 -0.686 0.020 -0.008 0.250 H23 C17 #19 C16 5 37 37 0 119.885 -0.686 0.003 -0.002 0.279 C18 C17 #19 H23 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250 H23 C17 #19 C18 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279 C13 C18 #20 C17 37 37 37 0 120.498 0.521 0.029 -0.015 -0.411 C17 C18 #20 C13 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411 C13 C18 #20 H24 37 37 5 0 120.813 0.242 0.029 0.004 0.250 H24 C18 #20 C13 5 37 37 0 120.813 0.242 0.003 0.001 0.279 C17 C18 #20 H24 37 37 5 0 118.689 -1.882 0.022 -0.026 0.250 H24 C18 #20 C17 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9532 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 C1 C2 C6 #8 25 37 37 37 0.401 0.000 0.035 P1 C1 C6 C2 #4 25 37 37 37 -0.418 0.000 0.035 C2 C1 C6 P1 #1 37 37 37 25 0.401 0.000 0.035 C1 C2 C3 H10 #21 37 37 37 5 0.329 0.000 0.015 C1 C2 H10 C3 #5 37 37 5 37 -0.325 0.000 0.015 C3 C2 H10 C1 #3 37 37 5 37 0.325 0.000 0.015 C2 C3 C4 H11 #22 37 37 37 5 0.250 0.000 0.015 C2 C3 H11 C4 #6 37 37 5 37 -0.250 0.000 0.015 C4 C3 H11 C2 #4 37 37 5 37 0.251 0.000 0.015 C3 C4 C5 H12 #23 37 37 37 5 0.290 0.000 0.015 C3 C4 H12 C5 #7 37 37 5 37 -0.290 0.000 0.015 C5 C4 H12 C3 #5 37 37 5 37 0.290 0.000 0.015 C4 C5 C6 H13 #24 37 37 37 5 0.225 0.000 0.015 C4 C5 H13 C6 #8 37 37 5 37 -0.225 0.000 0.015 C6 C5 H13 C4 #6 37 37 5 37 0.225 0.000 0.015 C1 C6 C5 H14 #25 37 37 37 5 -0.127 0.000 0.015 C1 C6 H14 C5 #7 37 37 5 37 0.128 0.000 0.015 C5 C6 H14 C1 #3 37 37 5 37 -0.125 0.000 0.015 P1 C7 C8 C12 #14 25 37 37 37 0.402 0.000 0.035 P1 C7 C12 C8 #10 25 37 37 37 -0.419 0.000 0.035 C8 C7 C12 P1 #1 37 37 37 25 0.402 0.000 0.035 C7 C8 C9 H15 #26 37 37 37 5 0.332 0.000 0.015 C7 C8 H15 C9 #11 37 37 5 37 -0.329 0.000 0.015 C9 C8 H15 C7 #9 37 37 5 37 0.329 0.000 0.015 C8 C9 C10 H16 #27 37 37 37 5 0.244 0.000 0.015 C8 C9 H16 C10 #12 37 37 5 37 -0.244 0.000 0.015 C10 C9 H16 C8 #10 37 37 5 37 0.244 0.000 0.015 C9 C10 C11 H17 #28 37 37 37 5 0.293 0.000 0.015 C9 C10 H17 C11 #13 37 37 5 37 -0.293 0.000 0.015 C11 C10 H17 C9 #11 37 37 5 37 0.293 0.000 0.015 C10 C11 C12 H18 #29 37 37 37 5 0.220 0.000 0.015 C10 C11 H18 C12 #14 37 37 5 37 -0.220 0.000 0.015 C12 C11 H18 C10 #12 37 37 5 37 0.220 0.000 0.015 C7 C12 C11 H19 #30 37 37 37 5 -0.131 0.000 0.015 C7 C12 H19 C11 #13 37 37 5 37 0.131 0.000 0.015 C11 C12 H19 C7 #9 37 37 5 37 -0.129 0.000 0.015 P1 C13 C14 C18 #20 25 37 37 37 0.402 0.000 0.035 P1 C13 C18 C14 #16 25 37 37 37 -0.419 0.000 0.035 C14 C13 C18 P1 #1 37 37 37 25 0.402 0.000 0.035 C13 C14 C15 H20 #31 37 37 37 5 0.331 0.000 0.015 C13 C14 H20 C15 #17 37 37 5 37 -0.327 0.000 0.015 C15 C14 H20 C13 #15 37 37 5 37 0.327 0.000 0.015 C14 C15 C16 H21 #32 37 37 37 5 0.243 0.000 0.015 C14 C15 H21 C16 #18 37 37 5 37 -0.243 0.000 0.015 C16 C15 H21 C14 #16 37 37 5 37 0.243 0.000 0.015 C15 C16 C17 H22 #33 37 37 37 5 0.296 0.000 0.015 C15 C16 H22 C17 #19 37 37 5 37 -0.296 0.000 0.015 C17 C16 H22 C15 #17 37 37 5 37 0.296 0.000 0.015 C16 C17 C18 H23 #34 37 37 37 5 0.222 0.000 0.015 C16 C17 H23 C18 #20 37 37 5 37 -0.221 0.000 0.015 C18 C17 H23 C16 #18 37 37 5 37 0.221 0.000 0.015 C13 C18 C17 H24 #35 37 37 37 5 -0.129 0.000 0.015 C13 C18 H24 C17 #19 37 37 5 37 0.129 0.000 0.015 C17 C18 H24 C13 #15 37 37 5 37 -0.127 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 C2 #4 C3 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000 P1 C1 #3 C2 #4 H10 25 37 37 5 0 1.096 0.003 0.000 7.000 0.000 P1 C1 #3 C6 #8 C5 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000 P1 C1 #3 C6 #8 H14 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000 P1 C7 #9 C8 #10 C9 25 37 37 37 0 -179.287 0.001 0.000 7.000 0.000 P1 C7 #9 C8 #10 H15 25 37 37 5 0 1.095 0.003 0.000 7.000 0.000 P1 C7 #9 C12 #14 C11 25 37 37 37 0 179.285 0.001 0.000 7.000 0.000 P1 C7 #9 C12 #14 H19 25 37 37 5 0 -0.868 0.002 0.000 7.000 0.000 P1 C13 #15 C14 #16 C15 25 37 37 37 0 -179.285 0.001 0.000 7.000 0.000 P1 C13 #15 C14 #16 H20 25 37 37 5 0 1.095 0.003 0.000 7.000 0.000 P1 C13 #15 C18 #20 C17 25 37 37 37 0 179.283 0.001 0.000 7.000 0.000 P1 C13 #15 C18 #20 H24 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000 O1 P1 #1 C1 #3 C2 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #3 C6 32 25 37 37 0 144.037 0.000 0.000 0.000 0.000 O1 P1 #1 C7 #9 C8 32 25 37 37 0 -36.435 0.000 0.000 0.000 0.000 O1 P1 #1 C7 #9 C12 32 25 37 37 0 144.043 0.000 0.000 0.000 0.000 O1 P1 #1 C13 #15 C14 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000 O1 P1 #1 C13 #15 C18 32 25 37 37 0 144.040 0.000 0.000 0.000 0.000 C1 P1 #1 C7 #9 C8 37 25 37 37 0 85.212 0.000 0.000 0.000 0.000 C1 P1 #1 C7 #9 C12 37 25 37 37 0 -94.310 0.000 0.000 0.000 0.000 C1 P1 #1 C13 #15 C14 37 25 37 37 0 -158.088 0.000 0.000 0.000 0.000 C1 P1 #1 C13 #15 C18 37 25 37 37 0 22.390 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.084 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H11 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H13 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000 C2 C1 #3 P1 #1 C7 37 37 25 37 0 -158.086 0.000 0.000 0.000 0.000 C2 C1 #3 P1 #1 C13 37 37 25 37 0 85.214 0.000 0.000 0.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 H14 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.113 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H12 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.130 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H13 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H10 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H14 37 37 37 5 0 -179.805 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H11 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000 C6 C1 #3 P1 #1 C7 37 37 25 37 0 22.390 0.000 0.000 0.000 0.000 C6 C1 #3 P1 #1 C13 37 37 25 37 0 -94.310 0.000 0.000 0.000 0.000 C6 C1 #3 C2 #4 H10 37 37 37 5 0 -179.361 0.001 0.000 7.000 0.000 C6 C5 #7 C4 #6 H12 37 37 37 5 0 179.795 0.000 0.000 7.000 0.000 C7 P1 #1 C13 #15 C14 37 25 37 37 0 85.213 0.000 0.000 0.000 0.000 C7 P1 #1 C13 #15 C18 37 25 37 37 0 -94.309 0.000 0.000 0.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.078 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H16 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H18 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000 C8 C7 #9 P1 #1 C13 37 37 25 37 0 -158.089 0.000 0.000 0.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.237 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 H19 37 37 37 5 0 179.610 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.120 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H17 37 37 37 5 0 -179.781 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.254 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.136 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H18 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H15 37 37 37 5 0 179.540 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H19 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 H16 37 37 37 5 0 179.599 0.000 0.000 7.000 0.000 C12 C7 #9 P1 #1 C13 37 37 25 37 0 22.389 0.000 0.000 0.000 0.000 C12 C7 #9 C8 #10 H15 37 37 37 5 0 -179.363 0.001 0.000 7.000 0.000 C12 C11 #13 C10 #12 H17 37 37 37 5 0 179.797 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 C16 37 37 37 37 0 -0.079 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 H21 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 C16 37 37 37 37 0 0.046 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 H23 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 C17 37 37 37 37 0 -0.239 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 H24 37 37 37 5 0 179.611 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 C17 37 37 37 37 0 -0.119 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 H22 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000 C15 C14 #16 C13 #15 C18 37 37 37 37 0 0.256 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 C18 37 37 37 37 0 0.136 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 H23 37 37 37 5 0 -179.608 0.000 0.000 7.000 0.000 C16 C15 #17 C14 #16 H20 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000 C16 C17 #19 C18 #20 H24 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000 C17 C16 #18 C15 #17 H21 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000 C18 C13 #15 C14 #16 H20 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000 C18 C17 #19 C16 #18 H22 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000 H10 C2 #4 C3 #5 H11 5 37 37 5 0 -0.174 0.000 0.000 7.000 0.000 H11 C3 #5 C4 #6 H12 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000 H12 C4 #6 C5 #7 H13 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000 H13 C5 #7 C6 #8 H14 5 37 37 5 0 -0.065 0.000 0.000 7.000 0.000 H15 C8 #10 C9 #11 H16 5 37 37 5 0 -0.179 0.000 0.000 7.000 0.000 H16 C9 #11 C10 #12 H17 5 37 37 5 0 -0.063 0.000 0.000 7.000 0.000 H17 C10 #12 C11 #13 H18 5 37 37 5 0 0.052 0.000 0.000 7.000 0.000 H18 C11 #13 C12 #14 H19 5 37 37 5 0 -0.060 0.000 0.000 7.000 0.000 H20 C14 #16 C15 #17 H21 5 37 37 5 0 -0.179 0.000 0.000 7.000 0.000 H21 C15 #17 C16 #18 H22 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000 H22 C16 #18 C17 #19 H23 5 37 37 5 0 0.050 0.000 0.000 7.000 0.000 H23 C17 #19 C18 #20 H24 5 37 37 5 0 -0.063 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0287 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 107.708 38.004 78.511 -40.507 69.703 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C3 #5 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C3 #5 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C4 #6 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C4 #6 C1 #3 2.808 3.782 5.579 -1.797 1.817 4.193 0.068 C5 #7 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125 C5 #7 C2 #4 2.785 4.091 5.983 -1.892 1.976 4.193 0.068 C6 #8 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C6 #8 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C7 #9 C2 #4 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C7 #9 C5 #7 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C7 #9 C6 #8 3.214 0.786 1.546 -0.760 1.591 4.193 0.068 C8 #10 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C8 #10 C1 #3 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C8 #10 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C8 #10 C6 #8 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C9 #11 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C9 #11 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C9 #11 C6 #8 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C10 #12 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C10 #12 C7 #9 2.808 3.782 5.580 -1.798 1.817 4.193 0.068 C11 #13 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125 C11 #13 C6 #8 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C11 #13 C8 #10 2.785 4.091 5.982 -1.892 1.976 4.193 0.068 C12 #14 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C12 #14 C1 #3 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C12 #14 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C12 #14 C9 #11 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C13 #15 C2 #4 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C13 #15 C6 #8 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C13 #15 C8 #10 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C13 #15 C11 #13 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C13 #15 C12 #14 3.214 0.786 1.546 -0.760 1.591 4.193 0.068 C14 #16 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C14 #16 C1 #3 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C14 #16 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C14 #16 C7 #9 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C14 #16 C8 #10 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C14 #16 C12 #14 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C15 #17 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C15 #17 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C15 #17 C12 #14 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C16 #18 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C16 #18 C13 #15 2.808 3.782 5.579 -1.797 1.817 4.193 0.068 C17 #19 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125 C17 #19 C1 #3 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C17 #19 C12 #14 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C17 #19 C14 #16 2.785 4.092 5.984 -1.892 1.976 4.193 0.068 C18 #20 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C18 #20 C1 #3 3.214 0.785 1.545 -0.760 1.591 4.193 0.068 C18 #20 C2 #4 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C18 #20 C3 #5 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C18 #20 C5 #7 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C18 #20 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C18 #20 C7 #9 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C18 #20 C12 #14 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C18 #20 C15 #17 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 H10 #21 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061 H10 #21 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H10 #21 C4 #6 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H10 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #21 C13 #15 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H10 #21 C18 #20 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H11 #22 C1 #3 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H11 #22 C5 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H11 #22 C6 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H11 #22 H10 #21 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H12 #23 C1 #3 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H12 #23 C2 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H12 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #23 H11 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H13 #24 C1 #3 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H13 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H13 #24 C3 #5 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H13 #24 H12 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H14 #25 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H14 #25 C2 #4 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H14 #25 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H14 #25 C4 #6 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H14 #25 C7 #9 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H14 #25 C8 #10 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H14 #25 C11 #13 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H14 #25 C12 #14 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H14 #25 C13 #15 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H14 #25 C18 #20 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H14 #25 H13 #24 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H15 #26 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061 H15 #26 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H15 #26 C1 #3 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H15 #26 C6 #8 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H15 #26 C10 #12 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H15 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H15 #26 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H16 #27 C7 #9 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H16 #27 C11 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H16 #27 C12 #14 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H16 #27 H15 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H17 #28 C7 #9 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H17 #28 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H17 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H17 #28 H16 #27 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H18 #29 C7 #9 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H18 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H18 #29 C9 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H18 #29 H17 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H19 #30 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H19 #30 C1 #3 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H19 #30 C6 #8 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H19 #30 C8 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H19 #30 C9 #11 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H19 #30 C10 #12 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H19 #30 C13 #15 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H19 #30 C14 #16 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H19 #30 C17 #19 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H19 #30 C18 #20 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H19 #30 H18 #29 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H20 #31 P1 #1 2.878 0.154 0.547 -0.393 14.250 3.449 0.061 H20 #31 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H20 #31 C7 #9 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H20 #31 C12 #14 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H20 #31 C16 #18 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H20 #31 C17 #19 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H20 #31 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H21 #32 C13 #15 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H21 #32 C17 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H21 #32 C18 #20 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H21 #32 H20 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H22 #33 C13 #15 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H22 #33 C14 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H22 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H22 #33 H21 #32 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H23 #34 C13 #15 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H23 #34 C14 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H23 #34 C15 #17 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H23 #34 H22 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H24 #35 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H24 #35 C1 #3 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H24 #35 C2 #4 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H24 #35 C5 #7 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H24 #35 C6 #8 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H24 #35 C7 #9 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H24 #35 C12 #14 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H24 #35 C14 #16 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H24 #35 C15 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H24 #35 C16 #18 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H24 #35 H23 #34 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CEWVIJ10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64 C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423 N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290 C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300 C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -123.17150 Bond Stretching 2.65739 Angle Bending 6.61749 Out-of-Plane Bending -0.00114 Stretch-Bend -0.28944 Bond Torsion Rotatable Bonds -6.50541 Ring Bonds -1.39244 Total Torsion -7.89785 Nonbonded vdW Repulsion 53.23950 vdW Attraction -30.77226 Net vdW 22.46724 Electrostatic -146.72520 RMS gradient = 2.18E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #7 7 3 0 1.235 1.222 0.013 0.151 12.950 O2 #2 C4 #10 7 3 0 1.227 1.222 0.005 0.019 12.950 N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.699 5.829 N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.299 5.829 N1 #3 C6 #12 10 1 0 1.450 1.436 0.014 0.060 4.664 N2 #4 C1 #7 10 3 0 1.399 1.369 0.030 0.355 5.829 N2 #4 C2 #8 10 64 0 1.375 1.376 -0.001 0.000 5.952 N2 #4 C7 #13 10 1 0 1.461 1.436 0.025 0.204 4.664 N3 #5 C3 #9 39 63 0 1.364 1.364 0.000 0.000 6.301 N3 #5 C5 #11 39 63 0 1.371 1.364 0.007 0.022 6.301 N3 #5 H1 #17 39 23 0 1.012 1.012 0.000 0.000 7.112 N4 #6 C2 #8 66 64 0 1.362 1.369 -0.007 0.015 4.456 N4 #6 C5 #11 66 63 0 1.318 1.313 0.005 0.017 8.326 C2 #8 C3 #9 64 63 0 1.359 1.377 -0.018 0.174 7.118 C3 #9 C4 #10 63 3 1 1.417 1.423 -0.006 0.016 5.468 C5 #11 H2 #18 63 5 0 1.082 1.080 0.002 0.002 5.531 C6 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 C8 #14 1 1 0 1.541 1.508 0.033 0.317 4.258 C7 #13 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #13 H7 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #14 C9 #15 1 1 0 1.530 1.508 0.022 0.141 4.258 C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.137 4.258 C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.6574 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 3 0 125.617 120.274 5.343 0.427 0.709 C1 N1 #3 C6 3 10 1 0 116.278 119.600 -3.322 0.203 0.821 C4 N1 #3 C6 3 10 1 0 118.100 119.600 -1.500 0.041 0.821 C1 N2 #4 C2 3 10 64 0 119.062 117.574 1.488 0.050 1.048 C1 N2 #4 C7 3 10 1 0 120.264 119.600 0.664 0.008 0.821 C2 N2 #4 C7 64 10 1 0 120.669 121.315 -0.646 0.009 0.960 C3 N3 #5 C5 63 39 63 0 106.602 109.599 -2.997 0.232 1.152 C3 N3 #5 H1 63 39 23 0 126.316 127.770 -1.454 0.026 0.551 C5 N3 #5 H1 63 39 23 0 127.082 127.770 -0.688 0.006 0.551 C2 N4 #6 C5 64 66 63 0 104.511 103.779 0.732 0.014 1.206 O1 C1 #7 N1 7 3 10 0 120.889 127.152 -6.263 0.814 0.907 O1 C1 #7 N2 7 3 10 0 121.820 127.152 -5.332 0.586 0.907 N1 C1 #7 N2 10 3 10 0 117.291 114.923 2.368 0.195 1.612 N2 C2 #8 N4 10 64 66 0 126.821 121.125 5.696 0.727 1.065 N2 C2 #8 C3 10 64 63 0 121.590 123.695 -2.105 0.092 0.937 N4 C2 #8 C3 66 64 63 0 111.589 111.621 -0.032 0.000 1.038 N3 C3 #9 C2 39 63 64 0 105.557 107.255 -1.698 0.052 0.813 N3 C3 #9 C4 39 63 3 1 130.591 125.395 5.196 0.513 0.900 C2 C3 #9 C4 64 63 3 1 123.852 130.065 -6.213 0.676 0.766 O2 C4 #10 N1 7 3 10 0 125.183 127.152 -1.969 0.078 0.907 O2 C4 #10 C3 7 3 63 1 122.233 126.456 -4.223 0.417 1.036 N1 C4 #10 C3 10 3 63 1 112.585 114.623 -2.038 0.099 1.075 N3 C5 #11 N4 39 63 66 0 111.742 110.865 0.877 0.017 1.012 N3 C5 #11 H2 39 63 5 0 122.363 121.127 1.236 0.020 0.617 N4 C5 #11 H2 66 63 5 0 125.895 125.134 0.761 0.008 0.643 N1 C6 #12 H3 10 1 5 0 108.860 107.646 1.214 0.024 0.740 N1 C6 #12 H4 10 1 5 0 109.062 107.646 1.416 0.032 0.740 N1 C6 #12 H5 10 1 5 0 112.569 107.646 4.923 0.380 0.740 H3 C6 #12 H4 5 1 5 0 108.400 108.836 -0.436 0.002 0.516 H3 C6 #12 H5 5 1 5 0 108.960 108.836 0.124 0.000 0.516 H4 C6 #12 H5 5 1 5 0 108.906 108.836 0.070 0.000 0.516 N2 C7 #13 C8 10 1 1 0 113.380 109.960 3.420 0.263 1.050 N2 C7 #13 H6 10 1 5 0 109.548 107.646 1.902 0.058 0.740 N2 C7 #13 H7 10 1 5 0 107.629 107.646 -0.017 0.000 0.740 C8 C7 #13 H6 1 1 5 0 109.747 110.549 -0.802 0.009 0.636 C8 C7 #13 H7 1 1 5 0 110.148 110.549 -0.401 0.002 0.636 H6 C7 #13 H7 5 1 5 0 106.116 108.836 -2.720 0.085 0.516 C7 C8 #14 C9 1 1 1 0 109.781 109.608 0.173 0.001 0.851 C7 C8 #14 C10 1 1 1 0 112.169 109.608 2.561 0.120 0.851 C7 C8 #14 H8 1 1 5 0 109.290 110.549 -1.259 0.022 0.636 C9 C8 #14 C10 1 1 1 0 109.834 109.608 0.226 0.001 0.851 C9 C8 #14 H8 1 1 5 0 107.779 110.549 -2.770 0.109 0.636 C10 C8 #14 H8 1 1 5 0 107.870 110.549 -2.679 0.102 0.636 C8 C9 #15 H9 1 1 5 0 110.799 110.549 0.250 0.001 0.636 C8 C9 #15 H10 1 1 5 0 111.294 110.549 0.745 0.008 0.636 C8 C9 #15 H11 1 1 5 0 110.835 110.549 0.286 0.001 0.636 H9 C9 #15 H10 5 1 5 0 108.065 108.836 -0.771 0.007 0.516 H9 C9 #15 H11 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 H10 C9 #15 H11 5 1 5 0 108.025 108.836 -0.811 0.007 0.516 C8 C10 #16 H12 1 1 5 0 111.226 110.549 0.677 0.006 0.636 C8 C10 #16 H13 1 1 5 0 110.720 110.549 0.171 0.000 0.636 C8 C10 #16 H14 1 1 5 0 111.302 110.549 0.753 0.008 0.636 H12 C10 #16 H13 5 1 5 0 107.283 108.836 -1.553 0.028 0.516 H12 C10 #16 H14 5 1 5 0 108.229 108.836 -0.607 0.004 0.516 H13 C10 #16 H14 5 1 5 0 107.920 108.836 -0.916 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 6.6175 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 3 0 125.617 5.343 0.043 -0.125 -0.219 C4 N1 #3 C1 3 10 3 0 125.617 5.343 0.027 -0.081 -0.219 C1 N1 #3 C6 3 10 1 0 116.278 -3.322 0.043 -0.121 0.340 C6 N1 #3 C1 1 10 3 0 116.278 -3.322 0.014 0.002 -0.021 C4 N1 #3 C6 3 10 1 0 118.100 -1.500 0.027 -0.035 0.340 C6 N1 #3 C4 1 10 3 0 118.100 -1.500 0.014 0.001 -0.021 C1 N2 #4 C2 3 10 64 0 119.062 1.488 0.030 0.034 0.300 C2 N2 #4 C1 64 10 3 0 119.062 1.488 -0.001 -0.001 0.300 C1 N2 #4 C7 3 10 1 0 120.264 0.664 0.030 0.017 0.340 C7 N2 #4 C1 1 10 3 0 120.264 0.664 0.025 -0.001 -0.021 C2 N2 #4 C7 64 10 1 0 120.669 -0.646 -0.001 0.000 0.300 C7 N2 #4 C2 1 10 64 0 120.669 -0.646 0.025 -0.012 0.300 C3 N3 #5 C5 63 39 63 0 106.602 -2.997 0.000 0.001 0.469 C5 N3 #5 C3 63 39 63 0 106.602 -2.997 0.007 -0.024 0.469 C3 N3 #5 H1 63 39 23 0 126.316 -1.454 0.000 0.000 0.422 H1 N3 #5 C3 23 39 63 0 126.316 -1.454 0.000 0.000 -0.131 C5 N3 #5 H1 63 39 23 0 127.082 -0.688 0.007 -0.005 0.422 H1 N3 #5 C5 23 39 63 0 127.082 -0.688 0.000 0.000 -0.131 C2 N4 #6 C5 64 66 63 0 104.511 0.732 -0.007 0.002 -0.173 C5 N4 #6 C2 63 66 64 0 104.511 0.732 0.005 0.002 0.213 O1 C1 #7 N1 7 3 10 0 120.889 -6.263 0.013 -0.156 0.771 N1 C1 #7 O1 10 3 7 0 120.889 -6.263 0.043 -0.236 0.353 O1 C1 #7 N2 7 3 10 0 121.820 -5.332 0.013 -0.133 0.771 N2 C1 #7 O1 10 3 7 0 121.820 -5.332 0.030 -0.142 0.353 N1 C1 #7 N2 10 3 10 0 117.291 2.368 0.043 0.266 1.050 N2 C1 #7 N1 10 3 10 0 117.291 2.368 0.030 0.187 1.050 N2 C2 #8 N4 10 64 66 0 126.821 5.696 -0.001 -0.004 0.300 N4 C2 #8 N2 66 64 10 0 126.821 5.696 -0.007 -0.029 0.300 N2 C2 #8 C3 10 64 63 0 121.590 -2.105 -0.001 0.002 0.300 C3 C2 #8 N2 63 64 10 0 121.590 -2.105 -0.018 0.029 0.300 N4 C2 #8 C3 66 64 63 0 111.589 -0.032 -0.007 0.000 0.078 C3 C2 #8 N4 63 64 66 0 111.589 -0.032 -0.018 0.000 0.171 N3 C3 #9 C2 39 63 64 0 105.557 -1.698 0.000 0.000 0.422 C2 C3 #9 N3 64 63 39 0 105.557 -1.698 -0.018 0.032 0.409 N3 C3 #9 C4 39 63 3 1 130.591 5.196 0.000 -0.001 0.300 C4 C3 #9 N3 3 63 39 1 130.591 5.196 -0.006 -0.025 0.300 C2 C3 #9 C4 64 63 3 1 123.852 -6.213 -0.018 0.085 0.300 C4 C3 #9 C2 3 63 64 1 123.852 -6.213 -0.006 0.030 0.300 O2 C4 #10 N1 7 3 10 0 125.183 -1.969 0.005 -0.017 0.771 N1 C4 #10 O2 10 3 7 0 125.183 -1.969 0.027 -0.048 0.353 O2 C4 #10 C3 7 3 63 2 122.233 -4.223 0.005 -0.015 0.300 C3 C4 #10 O2 63 3 7 2 122.233 -4.223 -0.006 0.020 0.300 N1 C4 #10 C3 10 3 63 2 112.585 -2.038 0.027 -0.042 0.300 C3 C4 #10 N1 63 3 10 2 112.585 -2.038 -0.006 0.010 0.300 N3 C5 #11 N4 39 63 66 0 111.742 0.877 0.007 0.007 0.436 N4 C5 #11 N3 66 63 39 0 111.742 0.877 0.005 0.006 0.525 N3 C5 #11 H2 39 63 5 0 122.363 1.236 0.007 0.014 0.654 H2 C5 #11 N3 5 63 39 0 122.363 1.236 0.002 0.000 0.009 N4 C5 #11 H2 66 63 5 0 125.895 0.761 0.005 0.005 0.464 H2 C5 #11 N4 5 63 66 0 125.895 0.761 0.002 0.001 0.110 N1 C6 #12 H3 10 1 5 0 108.860 1.214 0.014 0.011 0.261 H3 C6 #12 N1 5 1 10 0 108.860 1.214 0.002 0.000 0.043 N1 C6 #12 H4 10 1 5 0 109.062 1.416 0.014 0.013 0.261 H4 C6 #12 N1 5 1 10 0 109.062 1.416 0.002 0.000 0.043 N1 C6 #12 H5 10 1 5 0 112.569 4.923 0.014 0.044 0.261 H5 C6 #12 N1 5 1 10 0 112.569 4.923 0.000 0.000 0.043 H3 C6 #12 H4 5 1 5 0 108.400 -0.436 0.002 0.000 0.115 H4 C6 #12 H3 5 1 5 0 108.400 -0.436 0.002 0.000 0.115 H3 C6 #12 H5 5 1 5 0 108.960 0.124 0.002 0.000 0.115 H5 C6 #12 H3 5 1 5 0 108.960 0.124 0.000 0.000 0.115 H4 C6 #12 H5 5 1 5 0 108.906 0.070 0.002 0.000 0.115 H5 C6 #12 H4 5 1 5 0 108.906 0.070 0.000 0.000 0.115 N2 C7 #13 C8 10 1 1 0 113.380 3.420 0.025 0.073 0.338 C8 C7 #13 N2 1 1 10 0 113.380 3.420 0.033 0.053 0.187 N2 C7 #13 H6 10 1 5 0 109.548 1.902 0.025 0.032 0.261 H6 C7 #13 N2 5 1 10 0 109.548 1.902 0.004 0.001 0.043 N2 C7 #13 H7 10 1 5 0 107.629 -0.017 0.025 0.000 0.261 H7 C7 #13 N2 5 1 10 0 107.629 -0.017 0.005 0.000 0.043 C8 C7 #13 H6 1 1 5 0 109.747 -0.802 0.033 -0.015 0.227 H6 C7 #13 C8 5 1 1 0 109.747 -0.802 0.004 -0.001 0.070 C8 C7 #13 H7 1 1 5 0 110.148 -0.401 0.033 -0.008 0.227 H7 C7 #13 C8 5 1 1 0 110.148 -0.401 0.005 0.000 0.070 H6 C7 #13 H7 5 1 5 0 106.116 -2.720 0.004 -0.003 0.115 H7 C7 #13 H6 5 1 5 0 106.116 -2.720 0.005 -0.004 0.115 C7 C8 #14 C9 1 1 1 0 109.781 0.173 0.033 0.003 0.206 C9 C8 #14 C7 1 1 1 0 109.781 0.173 0.022 0.002 0.206 C7 C8 #14 C10 1 1 1 0 112.169 2.561 0.033 0.044 0.206 C10 C8 #14 C7 1 1 1 0 112.169 2.561 0.022 0.029 0.206 C7 C8 #14 H8 1 1 5 0 109.290 -1.259 0.033 -0.024 0.227 H8 C8 #14 C7 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070 C9 C8 #14 C10 1 1 1 0 109.834 0.226 0.022 0.003 0.206 C10 C8 #14 C9 1 1 1 0 109.834 0.226 0.022 0.003 0.206 C9 C8 #14 H8 1 1 5 0 107.779 -2.770 0.022 -0.035 0.227 H8 C8 #14 C9 5 1 1 0 107.779 -2.770 0.004 -0.002 0.070 C10 C8 #14 H8 1 1 5 0 107.870 -2.679 0.022 -0.033 0.227 H8 C8 #14 C10 5 1 1 0 107.870 -2.679 0.004 -0.002 0.070 C8 C9 #15 H9 1 1 5 0 110.799 0.250 0.022 0.003 0.227 H9 C9 #15 C8 5 1 1 0 110.799 0.250 0.002 0.000 0.070 C8 C9 #15 H10 1 1 5 0 111.294 0.745 0.022 0.009 0.227 H10 C9 #15 C8 5 1 1 0 111.294 0.745 0.002 0.000 0.070 C8 C9 #15 H11 1 1 5 0 110.835 0.286 0.022 0.004 0.227 H11 C9 #15 C8 5 1 1 0 110.835 0.286 0.002 0.000 0.070 H9 C9 #15 H10 5 1 5 0 108.065 -0.771 0.002 0.000 0.115 H10 C9 #15 H9 5 1 5 0 108.065 -0.771 0.002 -0.001 0.115 H9 C9 #15 H11 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115 H11 C9 #15 H9 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115 H10 C9 #15 H11 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115 H11 C9 #15 H10 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115 C8 C10 #16 H12 1 1 5 0 111.226 0.677 0.022 0.008 0.227 H12 C10 #16 C8 5 1 1 0 111.226 0.677 0.001 0.000 0.070 C8 C10 #16 H13 1 1 5 0 110.720 0.171 0.022 0.002 0.227 H13 C10 #16 C8 5 1 1 0 110.720 0.171 0.002 0.000 0.070 C8 C10 #16 H14 1 1 5 0 111.302 0.753 0.022 0.009 0.227 H14 C10 #16 C8 5 1 1 0 111.302 0.753 0.002 0.000 0.070 H12 C10 #16 H13 5 1 5 0 107.283 -1.553 0.001 -0.001 0.115 H13 C10 #16 H12 5 1 5 0 107.283 -1.553 0.002 -0.001 0.115 H12 C10 #16 H14 5 1 5 0 108.229 -0.607 0.001 0.000 0.115 H14 C10 #16 H12 5 1 5 0 108.229 -0.607 0.002 0.000 0.115 H13 C10 #16 H14 5 1 5 0 107.920 -0.916 0.002 -0.001 0.115 H14 C10 #16 H13 5 1 5 0 107.920 -0.916 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2894 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C6 #12 3 10 3 1 0.696 0.000 -0.020 C1 N1 C6 C4 #10 3 10 1 3 -0.631 0.000 -0.020 C4 N1 C6 C1 #7 3 10 1 3 0.642 0.000 -0.020 C1 N2 C2 C7 #13 3 10 64 1 -0.770 0.000 -0.020 C1 N2 C7 C2 #8 3 10 1 64 0.779 0.000 -0.020 C2 N2 C7 C1 #7 64 10 1 3 -0.782 0.000 -0.020 C3 N3 C5 H1 #17 63 39 63 23 0.000 0.000 -0.014 C3 N3 H1 C5 #11 63 39 23 63 0.000 0.000 -0.014 C5 N3 H1 C3 #9 63 39 23 63 0.000 0.000 -0.014 O1 C1 N1 N2 #4 7 3 10 10 -0.154 0.000 0.113 O1 C1 N2 N1 #3 7 3 10 10 0.155 0.000 0.113 N1 C1 N2 O1 #1 10 3 10 7 -0.149 0.000 0.113 N2 C2 N4 C3 #9 10 64 66 63 0.000 0.000 0.040 N2 C2 C3 N4 #6 10 64 63 66 0.000 0.000 0.040 N4 C2 C3 N2 #4 66 64 63 10 0.000 0.000 0.040 N3 C3 C2 C4 #10 39 63 64 3 -0.058 0.000 0.050 N3 C3 C4 C2 #8 39 63 3 64 0.074 0.000 0.050 C2 C3 C4 N3 #5 64 63 3 39 -0.068 0.000 0.050 O2 C4 N1 C3 #9 7 3 10 63 0.066 0.000 0.116 O2 C4 C3 N1 #3 7 3 63 10 -0.064 0.000 0.116 N1 C4 C3 O2 #2 10 3 63 7 0.058 0.000 0.116 N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068 N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068 N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.073 0.000 0.776 -0.585 -0.145 O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.150 -0.466 -0.319 6.294 -0.147 O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.374 0.001 0.000 6.000 0.000 O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.265 -0.466 -0.319 6.294 -0.147 O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.322 0.000 0.776 -0.585 -0.145 O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.111 -0.466 -0.319 6.294 -0.147 O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.178 0.000 0.000 2.500 0.000 O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.733 0.000 0.000 2.500 0.000 N1 C1 #7 N2 #4 C2 10 3 10 64 0 0.451 0.000 0.000 6.000 0.000 N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.560 0.000 0.000 6.000 0.000 N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.891 0.000 0.000 2.500 0.000 N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.198 0.000 0.000 2.500 0.000 N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.753 0.001 0.000 6.000 0.000 N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.977 0.000 0.000 6.000 0.000 N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.892 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.892 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.038 0.000 0.000 7.000 0.000 N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.408 0.012 0.000 0.000 0.300 N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.187 0.005 0.000 0.000 0.300 N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.395 0.009 0.000 0.000 0.427 N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.052 0.000 0.000 7.000 0.000 N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.027 0.000 0.000 7.000 0.000 N4 C2 #8 N2 #4 C1 66 64 10 3 0 179.842 0.000 0.000 6.000 0.000 N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.737 0.001 0.000 6.000 0.000 N4 C2 #8 C3 #9 C4 66 64 63 3 0 -179.982 0.000 0.000 7.000 0.000 N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.004 0.000 0.000 4.000 0.000 N4 C5 #11 N3 #5 H1 66 63 39 23 0 179.986 0.000 0.000 4.000 0.000 C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.606 0.001 0.000 6.000 0.000 C1 N1 #3 C6 #12 H3 3 10 1 5 0 60.747 -0.525 -2.099 1.363 0.021 C1 N1 #3 C6 #12 H4 3 10 1 5 0 -57.348 -0.649 -2.099 1.363 0.021 C1 N1 #3 C6 #12 H5 3 10 1 5 0 -178.337 0.001 -2.099 1.363 0.021 C1 N2 #4 C2 #8 C3 3 10 64 63 0 -0.093 0.000 0.000 6.000 0.000 C1 N2 #4 C7 #13 C8 3 10 1 1 0 -100.821 0.981 -1.027 0.694 0.948 C1 N2 #4 C7 #13 H6 3 10 1 5 0 22.143 -1.813 -2.099 1.363 0.021 C1 N2 #4 C7 #13 H7 3 10 1 5 0 137.098 0.368 -2.099 1.363 0.021 C2 N2 #4 C7 #13 C8 64 10 1 1 0 78.273 0.064 0.000 0.000 0.300 C2 N2 #4 C7 #13 H6 64 10 1 5 0 -158.763 0.084 0.000 0.000 0.300 C2 N2 #4 C7 #13 H7 64 10 1 5 0 -43.808 0.051 0.000 0.000 0.300 C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.981 0.000 0.000 7.000 0.000 C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.033 0.000 0.000 4.000 0.000 C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.957 0.000 0.000 4.000 0.000 C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.988 0.000 0.000 4.000 0.000 C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.198 0.001 0.000 6.000 0.000 C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.049 0.000 0.000 7.000 0.000 C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.817 0.000 0.000 6.000 0.000 C4 N1 #3 C6 #12 H3 3 10 1 5 0 -118.537 0.525 -2.099 1.363 0.021 C4 N1 #3 C6 #12 H4 3 10 1 5 0 123.367 0.499 -2.099 1.363 0.021 C4 N1 #3 C6 #12 H5 3 10 1 5 0 2.379 -2.075 -2.099 1.363 0.021 C4 C3 #9 N3 #5 C5 3 63 39 63 0 179.956 0.000 0.000 4.000 0.000 C4 C3 #9 N3 #5 H1 3 63 39 23 0 -0.034 0.000 0.000 4.000 0.000 C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.726 0.025 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.544 -0.015 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.213 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.331 -0.038 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.481 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.442 0.045 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.738 -0.055 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.740 0.141 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.294 0.001 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.107 0.083 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.933 -0.058 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.667 0.042 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.144 0.001 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.493 0.000 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.237 -0.024 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.006 0.036 0.639 -0.630 0.264 H1 N3 #5 C5 #11 H2 23 39 63 5 0 -0.021 0.000 0.000 4.000 0.000 H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.249 -0.001 0.284 -1.386 0.314 H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.273 -0.954 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.221 -0.832 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.509 0.000 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.266 -0.809 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.078 -0.756 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H13 5 1 1 5 0 -62.109 -0.873 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.851 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -7.8978 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -130.763 22.467 53.240 -30.772 -146.725 -6.505 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O2 #2 4.094 -0.054 0.020 -0.074 19.323 3.717 0.070 N3 #5 O2 #2 2.958 0.570 1.233 -0.663 -1.567 3.776 0.068 N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072 N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072 N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.160 3.767 0.070 C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066 C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070 C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.995 3.823 0.067 C2 #8 O1 #1 3.529 -0.017 0.223 -0.240 -11.510 3.916 0.061 C2 #8 O2 #2 3.562 -0.027 0.199 -0.226 -11.405 3.916 0.061 C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068 C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061 C3 #9 C1 #7 2.767 3.414 5.090 -1.676 -14.432 4.095 0.067 C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066 C4 #10 N2 #4 2.868 1.568 2.651 -1.083 -25.817 3.938 0.070 C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.551 3.823 0.067 C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061 C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068 C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068 C5 #11 C1 #7 4.474 -0.054 0.021 -0.075 1.848 4.095 0.067 C5 #11 C4 #10 3.588 0.026 0.343 -0.316 1.786 4.095 0.067 C6 #12 O1 #1 2.698 1.713 2.826 -1.112 -15.503 3.747 0.067 C6 #12 O2 #2 2.800 1.088 1.967 -0.878 -14.951 3.747 0.067 C6 #12 N2 #4 3.705 -0.060 0.140 -0.200 -8.421 3.914 0.070 C6 #12 C2 #8 4.163 -0.065 0.050 -0.116 6.864 4.075 0.067 C6 #12 C3 #9 3.684 -0.022 0.234 -0.257 -4.736 4.075 0.067 C7 #13 O1 #1 2.795 1.114 2.002 -0.888 -14.976 3.747 0.067 C7 #13 N1 #3 3.752 -0.065 0.119 -0.184 -8.259 3.914 0.070 C7 #13 N4 #6 2.942 0.663 1.365 -0.703 -14.123 3.795 0.067 C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067 C7 #13 C4 #10 4.329 -0.054 0.021 -0.076 16.270 3.961 0.068 C7 #13 C5 #11 4.210 -0.064 0.044 -0.108 0.854 4.075 0.067 C8 #14 O1 #1 3.656 -0.065 0.091 -0.156 0.000 3.747 0.067 C8 #14 N4 #6 3.416 -0.018 0.250 -0.267 0.000 3.795 0.067 C8 #14 C1 #7 3.438 0.048 0.389 -0.341 0.000 3.961 0.068 C8 #14 C2 #8 3.227 0.468 1.072 -0.604 0.000 4.075 0.067 C8 #14 C3 #9 4.449 -0.054 0.021 -0.075 0.000 4.075 0.067 C8 #14 C5 #11 4.642 -0.044 0.012 -0.057 0.000 4.075 0.067 C9 #15 N2 #4 3.829 -0.069 0.092 -0.161 0.000 3.914 0.070 C9 #15 C2 #8 4.529 -0.050 0.017 -0.067 0.000 4.075 0.067 C10 #16 O1 #1 3.367 -0.015 0.252 -0.267 0.000 3.747 0.067 C10 #16 N2 #4 3.081 0.543 1.203 -0.660 0.000 3.914 0.070 C10 #16 C1 #7 3.444 0.044 0.380 -0.337 0.000 3.961 0.068 C10 #16 C2 #8 3.972 -0.065 0.092 -0.157 0.000 4.075 0.067 H1 #17 C2 #8 3.152 -0.021 0.082 -0.103 6.095 3.403 0.031 H1 #17 C4 #10 2.897 0.011 0.164 -0.153 16.317 3.299 0.033 H2 #18 C2 #8 3.176 0.058 0.214 -0.156 3.361 3.793 0.025 H2 #18 C3 #9 3.226 0.038 0.178 -0.141 -2.698 3.793 0.025 H2 #18 H1 #17 2.563 -0.012 0.062 -0.074 3.860 2.792 0.021 H3 #19 O1 #1 2.671 0.156 0.430 -0.274 0.000 3.280 0.036 H3 #19 O2 #2 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036 H3 #19 C1 #7 2.700 0.481 0.856 -0.375 0.000 3.633 0.027 H3 #19 C4 #10 3.141 0.023 0.165 -0.141 0.000 3.633 0.027 H4 #20 O1 #1 2.630 0.207 0.511 -0.304 0.000 3.280 0.036 H4 #20 O2 #2 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036 H4 #20 C1 #7 2.679 0.532 0.927 -0.394 0.000 3.633 0.027 H4 #20 C4 #10 3.173 0.014 0.146 -0.133 0.000 3.633 0.027 H5 #21 O2 #2 2.376 0.870 1.453 -0.582 0.000 3.280 0.036 H5 #21 C1 #7 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027 H5 #21 C3 #9 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027 H6 #22 O1 #1 2.403 0.760 1.302 -0.542 0.000 3.280 0.036 H6 #22 C1 #7 2.575 0.846 1.352 -0.507 0.000 3.633 0.027 H6 #22 C2 #8 3.338 0.007 0.119 -0.113 0.000 3.793 0.025 H6 #22 C9 #15 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H6 #22 C10 #16 2.775 0.298 0.600 -0.303 0.000 3.599 0.028 H7 #23 N4 #6 2.691 0.203 0.491 -0.288 0.000 3.368 0.034 H7 #23 C1 #7 3.263 -0.006 0.105 -0.110 0.000 3.633 0.027 H7 #23 C2 #8 2.633 0.950 1.469 -0.518 0.000 3.793 0.025 H7 #23 C3 #9 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H7 #23 C5 #11 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025 H7 #23 C9 #15 2.690 0.457 0.826 -0.370 0.000 3.599 0.028 H7 #23 C10 #16 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #24 N2 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030 H8 #24 N4 #6 2.840 0.066 0.269 -0.203 0.000 3.368 0.034 H8 #24 C1 #7 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027 H8 #24 C2 #8 2.957 0.222 0.470 -0.247 0.000 3.793 0.025 H8 #24 C5 #11 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025 H8 #24 H6 #22 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #24 H7 #23 2.546 0.025 0.143 -0.118 0.000 2.970 0.022 H9 #25 C7 #13 2.751 0.339 0.659 -0.321 0.000 3.599 0.028 H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #25 H6 #22 3.147 -0.019 0.010 -0.029 0.000 2.970 0.022 H9 #25 H7 #23 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H9 #25 H8 #24 2.481 0.054 0.192 -0.139 0.000 2.970 0.022 H10 #26 C7 #13 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H10 #26 C10 #16 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H10 #26 H6 #22 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H10 #26 H7 #23 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H10 #26 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #27 C7 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H11 #27 C10 #16 2.739 0.359 0.688 -0.329 0.000 3.599 0.028 H11 #27 H8 #24 2.476 0.057 0.197 -0.141 0.000 2.970 0.022 H12 #28 O1 #1 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036 H12 #28 N1 #3 3.793 -0.026 0.013 -0.039 0.000 3.563 0.030 H12 #28 N2 #4 2.812 0.221 0.497 -0.276 0.000 3.563 0.030 H12 #28 C1 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027 H12 #28 C2 #8 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025 H12 #28 C7 #13 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H12 #28 C9 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H12 #28 H8 #24 2.468 0.061 0.204 -0.144 0.000 2.970 0.022 H13 #29 C7 #13 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H13 #29 C9 #15 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H13 #29 H8 #24 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H13 #29 H10 #26 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #29 H11 #27 2.491 0.048 0.184 -0.135 0.000 2.970 0.022 H14 #30 O1 #1 3.051 -0.026 0.090 -0.116 0.000 3.280 0.036 H14 #30 N2 #4 3.440 -0.028 0.046 -0.075 0.000 3.563 0.030 H14 #30 C1 #7 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027 H14 #30 C7 #13 2.794 0.270 0.560 -0.290 0.000 3.599 0.028 H14 #30 C9 #15 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 H14 #30 H6 #22 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H14 #30 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #30 H10 #26 2.633 0.002 0.096 -0.094 0.000 2.970 0.022 H14 #30 H11 #27 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CEWYIM30 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Empirical rule angle parameters: 7 8 3 9 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000 C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.77530 Bond Stretching 4.48705 Angle Bending 43.20512 Out-of-Plane Bending 0.01461 Stretch-Bend -5.12927 Bond Torsion Rotatable Bonds 2.32308 Ring Bonds 0.32259 Total Torsion 2.64568 Nonbonded vdW Repulsion 53.64996 vdW Attraction -24.85622 Net vdW 28.79374 Electrostatic -7.24163 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #4 6 37 0 1.354 1.376 -0.022 0.204 5.614 O1 #1 H1 #15 6 29 0 0.973 0.973 0.000 0.000 7.839 O2 #2 C8 #10 6 37 0 1.354 1.376 -0.022 0.205 5.614 O2 #2 H2 #16 6 29 0 0.973 0.973 0.000 0.000 7.839 C1 #3 C2 #4 37 37 0 1.360 1.374 -0.014 0.080 5.573 C1 #3 C6 #8 37 37 0 1.387 1.374 0.013 0.069 5.573 C1 #3 C7 #9 37 37 1 1.399 1.436 -0.037 0.559 5.178 C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.167 5.573 C3 #5 C4 #6 37 37 0 1.421 1.374 0.047 0.808 5.573 C3 #5 H3 #17 37 5 0 1.087 1.084 0.003 0.005 5.306 C4 #6 C5 #7 37 37 0 1.402 1.374 0.028 0.302 5.573 C4 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 C5 #7 C6 #8 37 37 0 1.364 1.374 -0.010 0.044 5.573 C5 #7 H5 #19 37 5 0 1.082 1.084 -0.002 0.001 5.306 C6 #8 C12 #14 37 37 1 1.399 1.436 -0.037 0.552 5.178 C7 #9 C8 #10 37 37 0 1.360 1.374 -0.014 0.079 5.573 C7 #9 C12 #14 37 37 0 1.387 1.374 0.013 0.069 5.573 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.167 5.573 C9 #11 C10 #12 37 37 0 1.421 1.374 0.047 0.809 5.573 C9 #11 H6 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #12 C11 #13 37 37 0 1.402 1.374 0.028 0.302 5.573 C10 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C11 #13 C12 #14 37 37 0 1.364 1.374 -0.010 0.044 5.573 C11 #13 H8 #22 37 5 0 1.082 1.084 -0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 4.4871 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 37 6 29 0 107.193 105.409 1.784 0.050 0.726 C8 O2 #2 H2 37 6 29 0 107.193 105.409 1.784 0.050 0.726 C2 C1 #3 C6 37 37 37 0 122.503 119.977 2.526 0.092 0.669 C2 C1 #3 C7 37 37 37 1 147.499 122.227 25.272 9.962 0.864 C6 C1 #3 C7 37 37 37 7 89.993 90.000 -0.007 0.000 1.354 O1 C2 #4 C1 6 37 37 0 123.519 116.495 7.024 0.996 0.968 O1 C2 #4 C3 6 37 37 0 120.063 116.495 3.568 0.263 0.968 C1 C2 #4 C3 37 37 37 0 116.402 119.977 -3.575 0.192 0.669 C2 C3 #5 C4 37 37 37 0 120.888 119.977 0.911 0.012 0.669 C2 C3 #5 H3 37 37 5 0 119.640 120.571 -0.931 0.011 0.563 C4 C3 #5 H3 37 37 5 0 119.464 120.571 -1.107 0.015 0.563 C3 C4 #6 C5 37 37 37 0 121.429 119.977 1.452 0.031 0.669 C3 C4 #6 H4 37 37 5 0 119.005 120.571 -1.566 0.031 0.563 C5 C4 #6 H4 37 37 5 0 119.563 120.571 -1.008 0.013 0.563 C4 C5 #7 C6 37 37 37 0 115.366 119.977 -4.611 0.322 0.669 C4 C5 #7 H5 37 37 5 0 122.056 120.571 1.485 0.027 0.563 C6 C5 #7 H5 37 37 5 0 122.578 120.571 2.007 0.049 0.563 C1 C6 #8 C5 37 37 37 0 123.362 119.977 3.385 0.164 0.669 C1 C6 #8 C12 37 37 37 7 89.985 90.000 -0.015 0.000 1.354 C5 C6 #8 C12 37 37 37 1 146.653 122.227 24.426 9.373 0.864 C1 C7 #9 C8 37 37 37 1 147.500 122.227 25.273 9.963 0.864 C1 C7 #9 C12 37 37 37 7 89.995 90.000 -0.005 0.000 1.354 C8 C7 #9 C12 37 37 37 0 122.500 119.977 2.523 0.092 0.669 O2 C8 #10 C7 6 37 37 0 123.516 116.495 7.021 0.995 0.968 O2 C8 #10 C9 6 37 37 0 120.066 116.495 3.571 0.264 0.968 C7 C8 #10 C9 37 37 37 0 116.402 119.977 -3.575 0.192 0.669 C8 C9 #11 C10 37 37 37 0 120.889 119.977 0.912 0.012 0.669 C8 C9 #11 H6 37 37 5 0 119.639 120.571 -0.932 0.011 0.563 C10 C9 #11 H6 37 37 5 0 119.462 120.571 -1.109 0.015 0.563 C9 C10 #12 C11 37 37 37 0 121.428 119.977 1.451 0.031 0.669 C9 C10 #12 H7 37 37 5 0 119.007 120.571 -1.564 0.031 0.563 C11 C10 #12 H7 37 37 5 0 119.562 120.571 -1.009 0.013 0.563 C10 C11 #13 C12 37 37 37 0 115.366 119.977 -4.611 0.322 0.669 C10 C11 #13 H8 37 37 5 0 122.059 120.571 1.488 0.027 0.563 C12 C11 #13 H8 37 37 5 0 122.575 120.571 2.004 0.049 0.563 C6 C12 #14 C7 37 37 37 7 89.983 90.000 -0.017 0.000 1.354 C6 C12 #14 C11 37 37 37 1 146.651 122.227 24.424 9.372 0.864 C7 C12 #14 C11 37 37 37 0 123.365 119.977 3.388 0.164 0.669 TOTAL ANGLE STRAIN ENERGY = 43.2051 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 37 6 29 0 107.193 1.784 -0.022 -0.024 0.241 H1 O1 #1 C2 29 6 37 0 107.193 1.784 0.000 0.000 0.130 C8 O2 #2 H2 37 6 29 0 107.193 1.784 -0.022 -0.024 0.241 H2 O2 #2 C8 29 6 37 0 107.193 1.784 0.000 0.000 0.130 C2 C1 #3 C6 37 37 37 0 122.503 2.526 -0.014 0.036 -0.411 C6 C1 #3 C2 37 37 37 0 122.503 2.526 0.013 -0.035 -0.411 C2 C1 #3 C7 37 37 37 1 147.499 25.272 -0.014 -0.265 0.300 C7 C1 #3 C2 37 37 37 1 147.499 25.272 -0.037 -0.711 0.300 C6 C1 #3 C7 37 37 37 9 89.993 -0.007 0.013 0.000 0.300 C7 C1 #3 C6 37 37 37 9 89.993 -0.007 -0.037 0.000 0.300 O1 C2 #4 C1 6 37 37 0 123.519 7.024 -0.022 -0.322 0.830 C1 C2 #4 O1 37 37 6 0 123.519 7.024 -0.014 -0.083 0.339 O1 C2 #4 C3 6 37 37 0 120.063 3.568 -0.022 -0.164 0.830 C3 C2 #4 O1 37 37 6 0 120.063 3.568 0.021 0.063 0.339 C1 C2 #4 C3 37 37 37 0 116.402 -3.575 -0.014 -0.051 -0.411 C3 C2 #4 C1 37 37 37 0 116.402 -3.575 0.021 0.077 -0.411 C2 C3 #5 C4 37 37 37 0 120.888 0.911 0.021 -0.020 -0.411 C4 C3 #5 C2 37 37 37 0 120.888 0.911 0.047 -0.044 -0.411 C2 C3 #5 H3 37 37 5 0 119.640 -0.931 0.021 -0.012 0.250 H3 C3 #5 C2 5 37 37 0 119.640 -0.931 0.003 -0.002 0.279 C4 C3 #5 H3 37 37 5 0 119.464 -1.107 0.047 -0.033 0.250 H3 C3 #5 C4 5 37 37 0 119.464 -1.107 0.003 -0.003 0.279 C3 C4 #6 C5 37 37 37 0 121.429 1.452 0.047 -0.071 -0.411 C5 C4 #6 C3 37 37 37 0 121.429 1.452 0.028 -0.042 -0.411 C3 C4 #6 H4 37 37 5 0 119.005 -1.566 0.047 -0.046 0.250 H4 C4 #6 C3 5 37 37 0 119.005 -1.566 0.004 -0.005 0.279 C5 C4 #6 H4 37 37 5 0 119.563 -1.008 0.028 -0.018 0.250 H4 C4 #6 C5 5 37 37 0 119.563 -1.008 0.004 -0.003 0.279 C4 C5 #7 C6 37 37 37 0 115.366 -4.611 0.028 0.134 -0.411 C6 C5 #7 C4 37 37 37 0 115.366 -4.611 -0.010 -0.049 -0.411 C4 C5 #7 H5 37 37 5 0 122.056 1.485 0.028 0.026 0.250 H5 C5 #7 C4 5 37 37 0 122.056 1.485 -0.002 -0.002 0.279 C6 C5 #7 H5 37 37 5 0 122.578 2.007 -0.010 -0.013 0.250 H5 C5 #7 C6 5 37 37 0 122.578 2.007 -0.002 -0.003 0.279 C1 C6 #8 C5 37 37 37 0 123.362 3.385 0.013 -0.046 -0.411 C5 C6 #8 C1 37 37 37 0 123.362 3.385 -0.010 0.036 -0.411 C1 C6 #8 C12 37 37 37 9 89.985 -0.015 0.013 0.000 0.300 C12 C6 #8 C1 37 37 37 9 89.985 -0.015 -0.037 0.000 0.300 C5 C6 #8 C12 37 37 37 1 146.653 24.426 -0.010 -0.191 0.300 C12 C6 #8 C5 37 37 37 1 146.653 24.426 -0.037 -0.682 0.300 C1 C7 #9 C8 37 37 37 1 147.500 25.273 -0.037 -0.711 0.300 C8 C7 #9 C1 37 37 37 1 147.500 25.273 -0.014 -0.263 0.300 C1 C7 #9 C12 37 37 37 9 89.995 -0.005 -0.037 0.000 0.300 C12 C7 #9 C1 37 37 37 9 89.995 -0.005 0.013 0.000 0.300 C8 C7 #9 C12 37 37 37 0 122.500 2.523 -0.014 0.036 -0.411 C12 C7 #9 C8 37 37 37 0 122.500 2.523 0.013 -0.035 -0.411 O2 C8 #10 C7 6 37 37 0 123.516 7.021 -0.022 -0.322 0.830 C7 C8 #10 O2 37 37 6 0 123.516 7.021 -0.014 -0.083 0.339 O2 C8 #10 C9 6 37 37 0 120.066 3.571 -0.022 -0.164 0.830 C9 C8 #10 O2 37 37 6 0 120.066 3.571 0.021 0.063 0.339 C7 C8 #10 C9 37 37 37 0 116.402 -3.575 -0.014 -0.051 -0.411 C9 C8 #10 C7 37 37 37 0 116.402 -3.575 0.021 0.077 -0.411 C8 C9 #11 C10 37 37 37 0 120.889 0.912 0.021 -0.020 -0.411 C10 C9 #11 C8 37 37 37 0 120.889 0.912 0.047 -0.044 -0.411 C8 C9 #11 H6 37 37 5 0 119.639 -0.932 0.021 -0.012 0.250 H6 C9 #11 C8 5 37 37 0 119.639 -0.932 0.004 -0.002 0.279 C10 C9 #11 H6 37 37 5 0 119.462 -1.109 0.047 -0.033 0.250 H6 C9 #11 C10 5 37 37 0 119.462 -1.109 0.004 -0.003 0.279 C9 C10 #12 C11 37 37 37 0 121.428 1.451 0.047 -0.071 -0.411 C11 C10 #12 C9 37 37 37 0 121.428 1.451 0.028 -0.042 -0.411 C9 C10 #12 H7 37 37 5 0 119.007 -1.564 0.047 -0.046 0.250 H7 C10 #12 C9 5 37 37 0 119.007 -1.564 0.004 -0.005 0.279 C11 C10 #12 H7 37 37 5 0 119.562 -1.009 0.028 -0.018 0.250 H7 C10 #12 C11 5 37 37 0 119.562 -1.009 0.004 -0.003 0.279 C10 C11 #13 C12 37 37 37 0 115.366 -4.611 0.028 0.134 -0.411 C12 C11 #13 C10 37 37 37 0 115.366 -4.611 -0.010 -0.049 -0.411 C10 C11 #13 H8 37 37 5 0 122.059 1.488 0.028 0.026 0.250 H8 C11 #13 C10 5 37 37 0 122.059 1.488 -0.002 -0.002 0.279 C12 C11 #13 H8 37 37 5 0 122.575 2.004 -0.010 -0.013 0.250 H8 C11 #13 C12 5 37 37 0 122.575 2.004 -0.002 -0.003 0.279 C6 C12 #14 C7 37 37 37 9 89.983 -0.017 -0.037 0.000 0.300 C7 C12 #14 C6 37 37 37 9 89.983 -0.017 0.013 0.000 0.300 C6 C12 #14 C11 37 37 37 1 146.651 24.424 -0.037 -0.682 0.300 C11 C12 #14 C6 37 37 37 1 146.651 24.424 -0.010 -0.190 0.300 C7 C12 #14 C11 37 37 37 0 123.365 3.388 0.013 -0.046 -0.411 C11 C12 #14 C7 37 37 37 0 123.365 3.388 -0.010 0.036 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -5.1293 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #9 37 37 37 37 -0.591 0.000 0.035 C2 C1 C7 C6 #8 37 37 37 37 0.928 0.001 0.035 C6 C1 C7 C2 #4 37 37 37 37 -0.499 0.000 0.035 O1 C2 C1 C3 #5 6 37 37 37 1.287 0.002 0.048 O1 C2 C3 C1 #3 6 37 37 37 -1.240 0.002 0.048 C1 C2 C3 O1 #1 37 37 37 6 1.198 0.002 0.048 C2 C3 C4 H3 #17 37 37 37 5 0.945 0.000 0.015 C2 C3 H3 C4 #6 37 37 5 37 -0.933 0.000 0.015 C4 C3 H3 C2 #4 37 37 5 37 0.931 0.000 0.015 C3 C4 C5 H4 #18 37 37 37 5 0.531 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 -0.518 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.520 0.000 0.015 C4 C5 C6 H5 #19 37 37 37 5 -0.162 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.173 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 -0.174 0.000 0.015 C1 C6 C5 C12 #14 37 37 37 37 -0.220 0.000 0.035 C1 C6 C12 C5 #7 37 37 37 37 0.184 0.000 0.035 C5 C6 C12 C1 #3 37 37 37 37 -0.335 0.000 0.035 C1 C7 C8 C12 #14 37 37 37 37 -0.927 0.001 0.035 C1 C7 C12 C8 #10 37 37 37 37 0.498 0.000 0.035 C8 C7 C12 C1 #3 37 37 37 37 -0.590 0.000 0.035 O2 C8 C7 C9 #11 6 37 37 37 1.288 0.002 0.048 O2 C8 C9 C7 #9 6 37 37 37 -1.241 0.002 0.048 C7 C8 C9 O2 #2 37 37 37 6 1.199 0.002 0.048 C8 C9 C10 H6 #20 37 37 37 5 0.945 0.000 0.015 C8 C9 H6 C10 #12 37 37 5 37 -0.933 0.000 0.015 C10 C9 H6 C8 #10 37 37 5 37 0.932 0.000 0.015 C9 C10 C11 H7 #21 37 37 37 5 0.531 0.000 0.015 C9 C10 H7 C11 #13 37 37 5 37 -0.518 0.000 0.015 C11 C10 H7 C9 #11 37 37 5 37 0.521 0.000 0.015 C10 C11 C12 H8 #22 37 37 37 5 -0.165 0.000 0.015 C10 C11 H8 C12 #14 37 37 5 37 0.176 0.000 0.015 C12 C11 H8 C10 #12 37 37 5 37 -0.177 0.000 0.015 C6 C12 C7 C11 #13 37 37 37 37 -0.184 0.000 0.035 C6 C12 C11 C7 #9 37 37 37 37 0.336 0.000 0.035 C7 C12 C11 C6 #8 37 37 37 37 -0.221 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #4 C1 #3 C6 6 37 37 37 0 -175.864 0.036 0.000 7.000 0.000 O1 C2 #4 C1 #3 C7 6 37 37 37 0 3.035 0.020 0.000 7.000 0.000 O1 C2 #4 C3 #5 C4 6 37 37 37 0 176.889 0.021 0.000 7.000 0.000 O1 C2 #4 C3 #5 H3 6 37 37 5 0 -2.024 0.009 0.000 7.000 0.000 O2 C8 #10 C7 #9 C1 6 37 37 37 0 3.037 0.020 0.000 7.000 0.000 O2 C8 #10 C7 #9 C12 6 37 37 37 0 -175.865 0.036 0.000 7.000 0.000 O2 C8 #10 C9 #11 C10 6 37 37 37 0 176.888 0.021 0.000 7.000 0.000 O2 C8 #10 C9 #11 H6 6 37 37 5 0 -2.025 0.009 0.000 7.000 0.000 C1 C2 #4 O1 #1 H1 37 37 6 29 0 26.337 0.551 0.000 2.801 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -1.727 0.006 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.360 0.001 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000 C1 C6 #8 C12 #14 C7 37 37 37 37 4 1.577 0.005 0.000 6.000 0.000 C1 C6 #8 C12 #14 C11 37 37 37 37 1 -178.758 0.001 0.000 2.000 0.000 C1 C7 #9 C8 #10 C9 37 37 37 37 0 -178.401 0.005 0.000 7.000 0.000 C1 C7 #9 C12 #14 C6 37 37 37 37 4 -1.564 0.004 0.000 6.000 0.000 C1 C7 #9 C12 #14 C11 37 37 37 37 0 178.657 0.004 0.000 7.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -1.935 0.008 0.000 7.000 0.000 C2 C1 #3 C6 #8 C12 37 37 37 37 0 177.844 0.010 0.000 7.000 0.000 C2 C1 #3 C7 #9 C8 37 37 37 37 1 3.432 0.007 0.000 2.000 0.000 C2 C1 #3 C7 #9 C12 37 37 37 37 1 -177.494 0.004 0.000 2.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.051 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.444 0.001 0.000 7.000 0.000 C3 C2 #4 O1 #1 H1 37 37 6 29 0 -152.175 0.610 0.000 2.801 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.699 0.016 0.000 7.000 0.000 C3 C2 #4 C1 #3 C7 37 37 37 37 0 -178.402 0.005 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.908 0.002 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.284 0.001 0.000 7.000 0.000 C4 C5 #7 C6 #8 C12 37 37 37 37 0 -179.574 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.864 0.003 0.000 7.000 0.000 C5 C6 #8 C1 #3 C7 37 37 37 37 0 178.656 0.004 0.000 7.000 0.000 C5 C6 #8 C12 #14 C7 37 37 37 37 1 -178.758 0.001 0.000 2.000 0.000 C5 C6 #8 C12 #14 C11 37 37 37 37 1 0.907 0.001 0.000 2.000 0.000 C6 C1 #3 C7 #9 C8 37 37 37 37 1 -177.496 0.004 0.000 2.000 0.000 C6 C1 #3 C7 #9 C12 37 37 37 37 4 1.577 0.005 0.000 6.000 0.000 C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000 C6 C12 #14 C7 #9 C8 37 37 37 37 0 177.845 0.010 0.000 7.000 0.000 C6 C12 #14 C11 #13 C10 37 37 37 37 0 -179.575 0.000 0.000 7.000 0.000 C6 C12 #14 C11 #13 H8 37 37 37 5 0 0.622 0.001 0.000 7.000 0.000 C7 C1 #3 C6 #8 C12 37 37 37 37 4 -1.564 0.004 0.000 6.000 0.000 C7 C8 #10 O2 #2 H2 37 37 6 29 0 26.336 0.551 0.000 2.801 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -1.727 0.006 0.000 7.000 0.000 C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.361 0.001 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -1.934 0.008 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H7 37 37 37 5 0 -179.443 0.001 0.000 7.000 0.000 C9 C8 #10 O2 #2 H2 37 37 6 29 0 -152.176 0.610 0.000 2.801 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 2.697 0.016 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.908 0.002 0.000 7.000 0.000 C9 C10 #12 C11 #13 H8 37 37 37 5 0 -179.287 0.001 0.000 7.000 0.000 C11 C10 #12 C9 #11 H6 37 37 37 5 0 178.864 0.003 0.000 7.000 0.000 C12 C6 #8 C5 #7 H5 37 37 37 5 0 0.618 0.001 0.000 7.000 0.000 C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.530 0.001 0.000 7.000 0.000 H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.106 0.000 0.000 7.000 0.000 H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.529 0.001 0.000 7.000 0.000 H7 C10 #12 C11 #13 H8 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.6457 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.875 28.794 53.650 -24.856 -7.242 2.323 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.751 -0.069 0.039 -0.108 24.775 3.558 0.076 C1 #3 O2 #2 3.309 0.132 0.519 -0.387 0.000 3.936 0.063 C2 #4 O2 #2 3.958 -0.063 0.058 -0.121 -3.640 3.936 0.063 C4 #6 O1 #1 3.684 -0.049 0.144 -0.193 5.328 3.936 0.063 C4 #6 C1 #3 2.729 4.955 7.107 -2.151 0.000 4.193 0.068 C5 #7 O1 #1 4.221 -0.054 0.025 -0.079 6.210 3.936 0.063 C5 #7 C2 #4 2.868 3.057 4.628 -1.571 -1.056 4.193 0.068 C6 #8 O1 #1 3.663 -0.046 0.155 -0.200 0.000 3.936 0.063 C6 #8 O2 #2 4.318 -0.049 0.019 -0.068 0.000 3.936 0.063 C6 #8 C3 #5 2.728 4.987 7.147 -2.161 0.000 4.193 0.068 C7 #9 O1 #1 3.309 0.132 0.519 -0.387 0.000 3.936 0.063 C7 #9 C3 #5 3.740 -0.005 0.281 -0.286 0.000 4.193 0.068 C7 #9 C4 #6 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068 C7 #9 C5 #7 3.317 0.486 1.105 -0.620 0.000 4.193 0.068 C8 #10 O1 #1 3.958 -0.063 0.058 -0.121 -3.640 3.936 0.063 C8 #10 C2 #4 3.693 0.017 0.327 -0.310 0.453 4.193 0.068 C8 #10 C5 #7 4.669 -0.050 0.017 -0.067 -0.871 4.193 0.068 C8 #10 C6 #8 3.311 0.500 1.128 -0.627 0.000 4.193 0.068 C9 #11 C1 #3 3.740 -0.005 0.281 -0.286 0.000 4.193 0.068 C9 #11 C6 #8 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068 C10 #12 O2 #2 3.684 -0.049 0.144 -0.193 5.328 3.936 0.063 C10 #12 C1 #3 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068 C10 #12 C6 #8 3.736 -0.003 0.284 -0.287 0.000 4.193 0.068 C10 #12 C7 #9 2.729 4.954 7.105 -2.151 0.000 4.193 0.068 C11 #13 O2 #2 4.221 -0.054 0.025 -0.079 6.210 3.936 0.063 C11 #13 C1 #3 3.317 0.485 1.105 -0.620 0.000 4.193 0.068 C11 #13 C2 #4 4.669 -0.050 0.017 -0.067 -0.871 4.193 0.068 C11 #13 C5 #7 3.677 0.025 0.344 -0.319 1.503 4.193 0.068 C11 #13 C8 #10 2.868 3.056 4.627 -1.571 -1.056 4.193 0.068 C12 #14 O1 #1 4.318 -0.049 0.019 -0.068 0.000 3.936 0.063 C12 #14 O2 #2 3.663 -0.046 0.155 -0.200 0.000 3.936 0.063 C12 #14 C2 #4 3.311 0.500 1.128 -0.627 0.000 4.193 0.068 C12 #14 C3 #5 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068 C12 #14 C4 #6 3.736 -0.003 0.284 -0.287 0.000 4.193 0.068 C12 #14 C9 #11 2.728 4.987 7.147 -2.160 0.000 4.193 0.068 H1 #15 C1 #3 2.447 0.822 1.351 -0.529 0.000 3.403 0.031 H1 #15 C3 #5 3.128 -0.018 0.090 -0.109 -5.290 3.403 0.031 H1 #15 C7 #9 2.990 0.010 0.156 -0.146 0.000 3.403 0.031 H1 #15 C8 #10 3.378 -0.031 0.034 -0.066 3.597 3.403 0.031 H2 #16 C1 #3 2.990 0.010 0.156 -0.146 0.000 3.403 0.031 H2 #16 C2 #4 3.377 -0.031 0.035 -0.066 3.597 3.403 0.031 H2 #16 C7 #9 2.446 0.822 1.351 -0.529 0.000 3.403 0.031 H2 #16 C9 #11 3.128 -0.018 0.090 -0.109 -5.290 3.403 0.031 H2 #16 H1 #15 2.409 -0.013 0.060 -0.074 27.351 2.614 0.022 H3 #17 O1 #1 2.621 0.268 0.598 -0.330 -7.448 3.325 0.035 H3 #17 C1 #3 3.335 0.007 0.121 -0.114 0.000 3.793 0.025 H3 #17 C5 #7 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025 H3 #17 C6 #8 3.815 -0.024 0.023 -0.047 0.000 3.793 0.025 H4 #18 C1 #3 3.817 -0.024 0.023 -0.047 0.000 3.793 0.025 H4 #18 C2 #4 3.423 -0.008 0.088 -0.096 0.887 3.793 0.025 H4 #18 C6 #8 3.334 0.008 0.121 -0.114 0.000 3.793 0.025 H4 #18 H3 #17 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H5 #19 C1 #3 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025 H5 #19 C2 #4 3.950 -0.023 0.015 -0.038 1.027 3.793 0.025 H5 #19 C3 #5 3.453 -0.011 0.080 -0.091 -1.600 3.793 0.025 H5 #19 C11 #13 3.819 -0.024 0.022 -0.047 -1.931 3.793 0.025 H5 #19 C12 #14 3.118 0.087 0.263 -0.175 0.000 3.793 0.025 H5 #19 H4 #18 2.514 0.038 0.166 -0.128 2.186 2.970 0.022 H6 #20 O2 #2 2.621 0.268 0.598 -0.330 -7.448 3.325 0.035 H6 #20 C7 #9 3.335 0.007 0.121 -0.114 0.000 3.793 0.025 H6 #20 C11 #13 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025 H6 #20 C12 #14 3.815 -0.024 0.023 -0.047 0.000 3.793 0.025 H7 #21 C7 #9 3.817 -0.024 0.023 -0.047 0.000 3.793 0.025 H7 #21 C8 #10 3.423 -0.008 0.088 -0.096 0.887 3.793 0.025 H7 #21 C12 #14 3.334 0.008 0.121 -0.114 0.000 3.793 0.025 H7 #21 H6 #20 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H8 #22 C5 #7 3.819 -0.024 0.022 -0.047 -1.931 3.793 0.025 H8 #22 C6 #8 3.118 0.087 0.263 -0.175 0.000 3.793 0.025 H8 #22 C7 #9 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025 H8 #22 C8 #10 3.950 -0.023 0.015 -0.038 1.027 3.793 0.025 H8 #22 C9 #11 3.453 -0.011 0.080 -0.091 -1.600 3.793 0.025 H8 #22 H7 #21 2.514 0.038 0.166 -0.128 2.186 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115501 New Structure Name/Conformational Index: CIHWUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22 C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052 C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048 C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100 H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100 H8 #17 0.100 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.14485 Bond Stretching 0.34156 Angle Bending 1.56297 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35094 Bond Torsion Rotatable Bonds 2.30615 Ring Bonds 6.77035 Total Torsion 9.07650 Nonbonded vdW Repulsion 6.84163 vdW Attraction -6.23260 Net vdW 0.60904 Electrostatic 3.90572 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 22 0 1.429 1.433 -0.004 0.005 4.556 O1 #1 C2 #5 6 22 0 1.440 1.433 0.007 0.014 4.556 O2 #2 C3 #6 6 22 0 1.435 1.433 0.002 0.002 4.556 O2 #2 C4 #7 6 22 0 1.435 1.433 0.002 0.002 4.556 O3 #3 C5 #8 6 22 0 1.440 1.433 0.007 0.014 4.556 O3 #3 C6 #9 6 22 0 1.429 1.433 -0.004 0.005 4.556 C1 #4 C2 #5 22 22 0 1.509 1.499 0.010 0.029 3.969 C1 #4 H1 #10 22 5 0 1.082 1.082 0.000 0.000 5.191 C1 #4 H2 #11 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #5 C3 #6 22 22 0 1.514 1.499 0.015 0.063 3.969 C2 #5 H3 #12 22 5 0 1.087 1.082 0.005 0.009 5.191 C3 #6 C4 #7 22 22 0 1.516 1.499 0.017 0.084 3.969 C3 #6 H4 #13 22 5 0 1.086 1.082 0.004 0.007 5.191 C4 #7 C5 #8 22 22 0 1.514 1.499 0.015 0.064 3.969 C4 #7 H5 #14 22 5 0 1.086 1.082 0.004 0.007 5.191 C5 #8 C6 #9 22 22 0 1.509 1.499 0.010 0.029 3.969 C5 #8 H6 #15 22 5 0 1.087 1.082 0.005 0.009 5.191 C6 #9 H7 #16 22 5 0 1.082 1.082 0.000 0.000 5.191 C6 #9 H8 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 TOTAL BOND STRAIN ENERGY = 0.3416 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 3 63.479 58.680 4.799 0.118 0.242 C3 O2 #2 C4 22 6 22 3 63.780 58.680 5.100 0.133 0.242 C5 O3 #3 C6 22 6 22 3 63.478 58.680 4.798 0.118 0.242 O1 C1 #4 C2 6 22 22 3 58.593 60.711 -2.118 0.020 0.205 O1 C1 #4 H1 6 22 5 0 117.552 117.836 -0.284 0.001 0.683 O1 C1 #4 H2 6 22 5 0 117.605 117.836 -0.231 0.001 0.683 C2 C1 #4 H1 22 22 5 0 118.955 117.875 1.080 0.015 0.583 C2 C1 #4 H2 22 22 5 0 118.173 117.875 0.298 0.001 0.583 H1 C1 #4 H2 5 22 5 0 114.663 114.938 -0.275 0.000 0.242 O1 C2 #5 C1 6 22 22 3 57.928 60.711 -2.783 0.035 0.205 O1 C2 #5 C3 6 22 22 0 114.338 115.942 -1.604 0.064 1.124 O1 C2 #5 H3 6 22 5 0 115.857 117.836 -1.979 0.059 0.683 C1 C2 #5 C3 22 22 22 0 124.172 124.070 0.102 0.000 0.787 C1 C2 #5 H3 22 22 5 0 116.431 117.875 -1.444 0.027 0.583 C3 C2 #5 H3 22 22 5 0 115.058 117.875 -2.817 0.103 0.583 O2 C3 #6 C2 6 22 22 0 114.666 115.942 -1.276 0.040 1.124 O2 C3 #6 C4 6 22 22 3 58.110 60.711 -2.601 0.031 0.205 O2 C3 #6 H4 6 22 5 0 115.891 117.836 -1.945 0.057 0.683 C2 C3 #6 C4 22 22 22 0 123.814 124.070 -0.256 0.001 0.787 C2 C3 #6 H4 22 22 5 0 114.775 117.875 -3.100 0.125 0.583 C4 C3 #6 H4 22 22 5 0 116.866 117.875 -1.009 0.013 0.583 O2 C4 #7 C3 6 22 22 3 58.110 60.711 -2.601 0.031 0.205 O2 C4 #7 C5 6 22 22 0 114.662 115.942 -1.280 0.041 1.124 O2 C4 #7 H5 6 22 5 0 115.895 117.836 -1.941 0.057 0.683 C3 C4 #7 C5 22 22 22 0 123.813 124.070 -0.257 0.001 0.787 C3 C4 #7 H5 22 22 5 0 116.867 117.875 -1.008 0.013 0.583 C5 C4 #7 H5 22 22 5 0 114.776 117.875 -3.099 0.125 0.583 O3 C5 #8 C4 6 22 22 0 114.337 115.942 -1.605 0.064 1.124 O3 C5 #8 C6 6 22 22 3 57.928 60.711 -2.783 0.035 0.205 O3 C5 #8 H6 6 22 5 0 115.858 117.836 -1.978 0.059 0.683 C4 C5 #8 C6 22 22 22 0 124.172 124.070 0.102 0.000 0.787 C4 C5 #8 H6 22 22 5 0 115.055 117.875 -2.820 0.104 0.583 C6 C5 #8 H6 22 22 5 0 116.436 117.875 -1.439 0.027 0.583 O3 C6 #9 C5 6 22 22 3 58.594 60.711 -2.117 0.020 0.205 O3 C6 #9 H7 6 22 5 0 117.555 117.836 -0.281 0.001 0.683 O3 C6 #9 H8 6 22 5 0 117.605 117.836 -0.231 0.001 0.683 C5 C6 #9 H7 22 22 5 0 118.958 117.875 1.083 0.015 0.583 C5 C6 #9 H8 22 22 5 0 118.173 117.875 0.298 0.001 0.583 H7 C6 #9 H8 5 22 5 0 114.659 114.938 -0.279 0.000 0.242 TOTAL ANGLE STRAIN ENERGY = 1.5630 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 5 63.479 4.799 -0.004 -0.014 0.300 C2 O1 #1 C1 22 6 22 5 63.479 4.799 0.007 0.024 0.300 C3 O2 #2 C4 22 6 22 5 63.780 5.100 0.002 0.009 0.300 C4 O2 #2 C3 22 6 22 5 63.780 5.100 0.002 0.009 0.300 C5 O3 #3 C6 22 6 22 5 63.478 4.798 0.007 0.024 0.300 C6 O3 #3 C5 22 6 22 5 63.478 4.798 -0.004 -0.014 0.300 O1 C1 #4 C2 6 22 22 5 58.593 -2.118 -0.004 0.006 0.300 C2 C1 #4 O1 22 22 6 5 58.593 -2.118 0.010 -0.016 0.300 O1 C1 #4 H1 6 22 5 0 117.552 -0.284 -0.004 0.001 0.300 H1 C1 #4 O1 5 22 6 0 117.552 -0.284 0.000 0.000 0.100 O1 C1 #4 H2 6 22 5 0 117.605 -0.231 -0.004 0.001 0.300 H2 C1 #4 O1 5 22 6 0 117.605 -0.231 0.001 0.000 0.100 C2 C1 #4 H1 22 22 5 0 118.955 1.080 0.010 0.003 0.108 H1 C1 #4 C2 5 22 22 0 118.955 1.080 0.000 0.000 0.181 C2 C1 #4 H2 22 22 5 0 118.173 0.298 0.010 0.001 0.108 H2 C1 #4 C2 5 22 22 0 118.173 0.298 0.001 0.000 0.181 H1 C1 #4 H2 5 22 5 0 114.663 -0.275 0.000 0.000 0.254 H2 C1 #4 H1 5 22 5 0 114.663 -0.275 0.001 0.000 0.254 O1 C2 #5 C1 6 22 22 5 57.928 -2.783 0.007 -0.014 0.300 C1 C2 #5 O1 22 22 6 5 57.928 -2.783 0.010 -0.021 0.300 O1 C2 #5 C3 6 22 22 0 114.338 -1.604 0.007 -0.008 0.300 C3 C2 #5 O1 22 22 6 0 114.338 -1.604 0.015 -0.018 0.300 O1 C2 #5 H3 6 22 5 0 115.857 -1.979 0.007 -0.010 0.300 H3 C2 #5 O1 5 22 6 0 115.857 -1.979 0.005 -0.002 0.100 C1 C2 #5 C3 22 22 22 0 124.172 0.102 0.010 0.001 0.300 C3 C2 #5 C1 22 22 22 0 124.172 0.102 0.015 0.001 0.300 C1 C2 #5 H3 22 22 5 0 116.431 -1.444 0.010 -0.004 0.108 H3 C2 #5 C1 5 22 22 0 116.431 -1.444 0.005 -0.003 0.181 C3 C2 #5 H3 22 22 5 0 115.058 -2.817 0.015 -0.012 0.108 H3 C2 #5 C3 5 22 22 0 115.058 -2.817 0.005 -0.006 0.181 O2 C3 #6 C2 6 22 22 0 114.666 -1.276 0.002 -0.002 0.300 C2 C3 #6 O2 22 22 6 0 114.666 -1.276 0.015 -0.015 0.300 O2 C3 #6 C4 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300 C4 C3 #6 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300 O2 C3 #6 H4 6 22 5 0 115.891 -1.945 0.002 -0.003 0.300 H4 C3 #6 O2 5 22 6 0 115.891 -1.945 0.004 -0.002 0.100 C2 C3 #6 C4 22 22 22 0 123.814 -0.256 0.015 -0.003 0.300 C4 C3 #6 C2 22 22 22 0 123.814 -0.256 0.017 -0.003 0.300 C2 C3 #6 H4 22 22 5 0 114.775 -3.100 0.015 -0.013 0.108 H4 C3 #6 C2 5 22 22 0 114.775 -3.100 0.004 -0.006 0.181 C4 C3 #6 H4 22 22 5 0 116.866 -1.009 0.017 -0.005 0.108 H4 C3 #6 C4 5 22 22 0 116.866 -1.009 0.004 -0.002 0.181 O2 C4 #7 C3 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300 C3 C4 #7 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300 O2 C4 #7 C5 6 22 22 0 114.662 -1.280 0.002 -0.002 0.300 C5 C4 #7 O2 22 22 6 0 114.662 -1.280 0.015 -0.015 0.300 O2 C4 #7 H5 6 22 5 0 115.895 -1.941 0.002 -0.003 0.300 H5 C4 #7 O2 5 22 6 0 115.895 -1.941 0.004 -0.002 0.100 C3 C4 #7 C5 22 22 22 0 123.813 -0.257 0.017 -0.003 0.300 C5 C4 #7 C3 22 22 22 0 123.813 -0.257 0.015 -0.003 0.300 C3 C4 #7 H5 22 22 5 0 116.867 -1.008 0.017 -0.005 0.108 H5 C4 #7 C3 5 22 22 0 116.867 -1.008 0.004 -0.002 0.181 C5 C4 #7 H5 22 22 5 0 114.776 -3.099 0.015 -0.013 0.108 H5 C4 #7 C5 5 22 22 0 114.776 -3.099 0.004 -0.006 0.181 O3 C5 #8 C4 6 22 22 0 114.337 -1.605 0.007 -0.008 0.300 C4 C5 #8 O3 22 22 6 0 114.337 -1.605 0.015 -0.018 0.300 O3 C5 #8 C6 6 22 22 5 57.928 -2.783 0.007 -0.014 0.300 C6 C5 #8 O3 22 22 6 5 57.928 -2.783 0.010 -0.021 0.300 O3 C5 #8 H6 6 22 5 0 115.858 -1.978 0.007 -0.010 0.300 H6 C5 #8 O3 5 22 6 0 115.858 -1.978 0.005 -0.002 0.100 C4 C5 #8 C6 22 22 22 0 124.172 0.102 0.015 0.001 0.300 C6 C5 #8 C4 22 22 22 0 124.172 0.102 0.010 0.001 0.300 C4 C5 #8 H6 22 22 5 0 115.055 -2.820 0.015 -0.012 0.108 H6 C5 #8 C4 5 22 22 0 115.055 -2.820 0.005 -0.006 0.181 C6 C5 #8 H6 22 22 5 0 116.436 -1.439 0.010 -0.004 0.108 H6 C5 #8 C6 5 22 22 0 116.436 -1.439 0.005 -0.003 0.181 O3 C6 #9 C5 6 22 22 5 58.594 -2.117 -0.004 0.006 0.300 C5 C6 #9 O3 22 22 6 5 58.594 -2.117 0.010 -0.016 0.300 O3 C6 #9 H7 6 22 5 0 117.555 -0.281 -0.004 0.001 0.300 H7 C6 #9 O3 5 22 6 0 117.555 -0.281 0.000 0.000 0.100 O3 C6 #9 H8 6 22 5 0 117.605 -0.231 -0.004 0.001 0.300 H8 C6 #9 O3 5 22 6 0 117.605 -0.231 0.001 0.000 0.100 C5 C6 #9 H7 22 22 5 0 118.958 1.083 0.010 0.003 0.108 H7 C6 #9 C5 5 22 22 0 118.958 1.083 0.000 0.000 0.181 C5 C6 #9 H8 22 22 5 0 118.173 0.298 0.010 0.001 0.108 H8 C6 #9 C5 5 22 22 0 118.173 0.298 0.001 0.000 0.181 H7 C6 #9 H8 5 22 5 0 114.659 -0.279 0.000 0.000 0.254 H8 C6 #9 H7 5 22 5 0 114.659 -0.279 0.001 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3509 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 C3 6 22 22 22 0 99.349 0.173 0.000 0.000 0.236 O1 C1 #4 C2 #5 H3 6 22 22 5 0 -105.265 0.203 0.000 0.000 0.236 O1 C2 #5 C1 #4 H1 6 22 22 5 0 -106.353 0.207 0.000 0.000 0.236 O1 C2 #5 C1 #4 H2 6 22 22 5 0 106.791 0.209 0.000 0.000 0.236 O1 C2 #5 C3 #6 O2 6 22 22 6 0 178.613 0.000 0.000 0.000 0.236 O1 C2 #5 C3 #6 C4 6 22 22 22 0 111.698 0.225 0.000 0.000 0.236 O1 C2 #5 C3 #6 H4 6 22 22 5 0 -43.556 0.041 0.000 0.000 0.236 O2 C3 #6 C2 #5 C1 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236 O2 C3 #6 C2 #5 H3 6 22 22 5 0 -43.664 0.041 0.000 0.000 0.236 O2 C3 #6 C4 #7 C5 6 22 22 22 0 100.064 0.177 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.153 0.202 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 22 0 100.070 0.177 0.000 0.000 0.236 O2 C4 #7 C3 #6 H4 6 22 22 5 0 -105.148 0.202 0.000 0.000 0.236 O2 C4 #7 C5 #8 O3 6 22 22 6 0 178.612 0.000 0.000 0.000 0.236 O2 C4 #7 C5 #8 C6 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236 O2 C4 #7 C5 #8 H6 6 22 22 5 0 -43.669 0.041 0.000 0.000 0.236 O3 C5 #8 C4 #7 C3 6 22 22 22 0 111.700 0.225 0.000 0.000 0.236 O3 C5 #8 C4 #7 H5 6 22 22 5 0 -43.555 0.041 0.000 0.000 0.236 O3 C5 #8 C6 #9 H7 6 22 22 5 0 -106.356 0.207 0.000 0.000 0.236 O3 C5 #8 C6 #9 H8 6 22 22 5 0 106.790 0.209 0.000 0.000 0.236 O3 C6 #9 C5 #8 C4 6 22 22 22 0 99.347 0.173 0.000 0.000 0.236 O3 C6 #9 C5 #8 H6 6 22 22 5 0 -105.264 0.203 0.000 0.000 0.236 C1 O1 #1 C2 #5 C3 22 6 22 22 0 -116.363 0.215 0.000 0.000 0.217 C1 O1 #1 C2 #5 H3 22 6 22 5 0 106.263 0.190 0.000 0.000 0.217 C1 C2 #5 C3 #6 C4 22 22 22 22 0 45.108 0.034 0.000 0.000 0.236 C1 C2 #5 C3 #6 H4 22 22 22 5 0 -110.146 0.221 0.000 0.000 0.236 C2 O1 #1 C1 #4 H1 22 6 22 5 0 108.737 0.199 0.000 0.000 0.217 C2 O1 #1 C1 #4 H2 22 6 22 5 0 -107.756 0.195 0.000 0.000 0.217 C2 C3 #6 O2 #2 C4 22 22 6 22 0 -115.817 0.214 0.000 0.000 0.217 C2 C3 #6 C4 #7 C5 22 22 22 22 0 -159.866 0.060 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 22 22 22 5 0 -5.083 0.232 0.000 0.000 0.236 C3 O2 #2 C4 #7 C5 22 6 22 22 0 -115.817 0.214 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 106.834 0.192 0.000 0.000 0.217 C3 C2 #5 C1 #4 H1 22 22 22 5 0 -7.004 0.228 0.000 0.000 0.236 C3 C2 #5 C1 #4 H2 22 22 22 5 0 -153.860 0.094 0.000 0.000 0.236 C3 C4 #7 C5 #8 C6 22 22 22 22 0 45.110 0.034 0.000 0.000 0.236 C3 C4 #7 C5 #8 H6 22 22 22 5 0 -110.582 0.222 0.000 0.000 0.236 C4 O2 #2 C3 #6 H4 22 6 22 5 0 106.835 0.192 0.000 0.000 0.217 C4 C3 #6 C2 #5 H3 22 22 22 5 0 -110.580 0.222 0.000 0.000 0.236 C4 C5 #8 O3 #3 C6 22 22 6 22 0 -116.364 0.215 0.000 0.000 0.217 C4 C5 #8 C6 #9 H7 22 22 22 5 0 -7.009 0.228 0.000 0.000 0.236 C4 C5 #8 C6 #9 H8 22 22 22 5 0 -153.863 0.094 0.000 0.000 0.236 C5 O3 #3 C6 #9 H7 22 6 22 5 0 108.741 0.199 0.000 0.000 0.217 C5 O3 #3 C6 #9 H8 22 6 22 5 0 -107.757 0.195 0.000 0.000 0.217 C5 C4 #7 C3 #6 H4 22 22 22 5 0 -5.084 0.232 0.000 0.000 0.236 C6 O3 #3 C5 #8 H6 22 6 22 5 0 106.268 0.190 0.000 0.000 0.217 C6 C5 #8 C4 #7 H5 22 22 22 5 0 -110.144 0.221 0.000 0.000 0.236 H1 C1 #4 C2 #5 H3 5 22 22 5 0 148.382 0.128 0.000 0.000 0.236 H2 C1 #4 C2 #5 H3 5 22 22 5 0 1.526 0.236 0.000 0.000 0.236 H3 C2 #5 C3 #6 H4 5 22 22 5 0 94.166 0.144 0.000 0.000 0.236 H4 C3 #6 C4 #7 H5 5 22 22 5 0 149.700 0.120 0.000 0.000 0.236 H5 C4 #7 C5 #8 H6 5 22 22 5 0 94.164 0.144 0.000 0.000 0.236 H6 C5 #8 C6 #9 H7 5 22 22 5 0 148.380 0.128 0.000 0.000 0.236 H6 C5 #8 C6 #9 H8 5 22 22 5 0 1.527 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 9.0765 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 6.821 0.609 6.842 -6.233 3.906 2.306 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076 O3 #3 O2 #2 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076 C1 #4 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067 C3 #6 O3 #3 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067 C4 #7 O1 #1 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067 C4 #7 C1 #4 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068 C5 #8 C2 #5 4.048 -0.067 0.055 -0.122 0.140 3.984 0.068 C6 #9 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067 C6 #9 C3 #6 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068 H1 #10 C3 #6 2.903 0.167 0.402 -0.236 0.405 3.633 0.027 H1 #10 C4 #7 3.124 0.029 0.176 -0.147 0.502 3.633 0.027 H2 #11 C3 #6 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027 H3 #12 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035 H3 #12 C4 #7 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027 H3 #12 H1 #10 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H3 #12 H2 #11 2.504 0.042 0.173 -0.131 0.975 2.970 0.022 H4 #13 O1 #1 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035 H4 #13 C1 #4 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027 H4 #13 C5 #8 2.866 0.206 0.461 -0.255 0.410 3.633 0.027 H4 #13 C6 #9 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027 H4 #13 H3 #12 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022 H5 #14 O3 #3 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035 H5 #14 C1 #4 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027 H5 #14 C2 #5 2.866 0.206 0.461 -0.255 0.410 3.633 0.027 H5 #14 C6 #9 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027 H5 #14 H1 #10 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022 H5 #14 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022 H6 #15 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035 H6 #15 C3 #6 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027 H6 #15 H5 #14 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022 H7 #16 C3 #6 3.124 0.029 0.176 -0.147 0.502 3.633 0.027 H7 #16 C4 #7 2.903 0.167 0.402 -0.235 0.405 3.633 0.027 H7 #16 H4 #13 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022 H7 #16 H6 #15 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H8 #17 C4 #7 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027 H8 #17 H6 #15 2.504 0.042 0.173 -0.131 0.975 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIJXOI10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1 C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1 C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36 H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5 H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5 H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5 H153 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+ H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC H153 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122 C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000 C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000 C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000 C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.48125 Bond Stretching 3.23063 Angle Bending 7.13463 Out-of-Plane Bending 0.03327 Stretch-Bend -0.38255 Bond Torsion Rotatable Bonds -0.10089 Ring Bonds 3.76890 Total Torsion 3.66800 Nonbonded vdW Repulsion 48.80732 vdW Attraction -25.83065 Net vdW 22.97667 Electrostatic -9.17940 RMS gradient = 1.44E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C7 #1 C8 #2 1 1 0 1.545 1.508 0.037 0.388 4.258 C7 #1 C13 #7 1 1 0 1.539 1.508 0.031 0.269 4.258 C7 #1 N7 #10 1 54 0 1.503 1.461 0.042 0.507 4.267 C7 #1 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #2 C9 #3 1 1 0 1.558 1.508 0.050 0.695 4.258 C8 #2 H81 #14 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #2 H82 #15 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #3 C10 #4 1 1 0 1.549 1.508 0.041 0.480 4.258 C9 #3 C14 #8 1 1 0 1.527 1.508 0.019 0.102 4.258 C9 #3 H9 #16 1 5 0 1.099 1.093 0.006 0.013 4.766 C10 #4 C11 #5 1 3 0 1.512 1.492 0.020 0.114 4.190 C10 #4 C12 #6 1 3 0 1.526 1.492 0.034 0.325 4.190 C10 #4 H10 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #5 C15 #9 3 1 0 1.483 1.492 -0.009 0.025 4.190 C11 #5 N7 #10 3 54 0 1.287 1.280 0.007 0.038 10.333 C12 #6 C13 #7 3 1 0 1.522 1.492 0.030 0.248 4.190 C12 #6 O12 #11 3 7 0 1.222 1.222 0.000 0.000 12.950 C13 #7 H131 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #7 H132 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #8 H141 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #8 H142 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #8 H143 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C15 #9 H151 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #9 H152 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #9 H153 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 N7 #10 H1 #12 54 36 0 1.025 1.022 0.003 0.006 6.529 TOTAL BOND STRAIN ENERGY = 3.2306 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C8 C7 #1 C13 1 1 1 0 109.732 109.608 0.124 0.000 0.851 C8 C7 #1 N7 1 1 54 0 105.898 106.424 -0.526 0.007 1.173 C8 C7 #1 H7 1 1 5 0 112.669 110.549 2.120 0.062 0.636 C13 C7 #1 N7 1 1 54 0 106.960 106.424 0.536 0.007 1.173 C13 C7 #1 H7 1 1 5 0 112.756 110.549 2.207 0.067 0.636 N7 C7 #1 H7 54 1 5 0 108.423 106.973 1.450 0.040 0.874 C7 C8 #2 C9 1 1 1 0 109.887 109.608 0.279 0.001 0.851 C7 C8 #2 H81 1 1 5 0 109.943 110.549 -0.606 0.005 0.636 C7 C8 #2 H82 1 1 5 0 109.966 110.549 -0.583 0.005 0.636 C9 C8 #2 H81 1 1 5 0 108.890 110.549 -1.659 0.039 0.636 C9 C8 #2 H82 1 1 5 0 111.421 110.549 0.872 0.011 0.636 H81 C8 #2 H82 5 1 5 0 106.673 108.836 -2.163 0.054 0.516 C8 C9 #3 C10 1 1 1 0 108.661 109.608 -0.947 0.017 0.851 C8 C9 #3 C14 1 1 1 0 111.969 109.608 2.361 0.102 0.851 C8 C9 #3 H9 1 1 5 0 107.707 110.549 -2.842 0.115 0.636 C10 C9 #3 C14 1 1 1 0 112.807 109.608 3.199 0.187 0.851 C10 C9 #3 H9 1 1 5 0 108.293 110.549 -2.256 0.072 0.636 C14 C9 #3 H9 1 1 5 0 107.212 110.549 -3.337 0.159 0.636 C9 C10 #4 C11 1 1 3 0 106.320 107.517 -1.197 0.025 0.777 C9 C10 #4 C12 1 1 3 0 107.539 107.517 0.022 0.000 0.777 C9 C10 #4 H10 1 1 5 0 113.039 110.549 2.490 0.085 0.636 C11 C10 #4 C12 3 1 3 0 106.927 111.746 -4.819 0.513 0.974 C11 C10 #4 H10 3 1 5 0 111.396 108.385 3.011 0.126 0.650 C12 C10 #4 H10 3 1 5 0 111.279 108.385 2.894 0.117 0.650 C10 C11 #5 C15 1 3 1 0 125.113 118.016 7.097 1.208 1.151 C10 C11 #5 N7 1 3 54 0 113.495 111.322 2.173 0.116 1.135 C15 C11 #5 N7 1 3 54 0 121.391 111.322 10.069 2.345 1.135 C10 C12 #6 C13 1 3 1 0 113.773 118.016 -4.243 0.468 1.151 C10 C12 #6 O12 1 3 7 0 123.094 124.410 -1.316 0.036 0.938 C13 C12 #6 O12 1 3 7 0 123.099 124.410 -1.311 0.036 0.938 C7 C13 #7 C12 1 1 3 0 106.652 107.517 -0.865 0.013 0.777 C7 C13 #7 H131 1 1 5 0 111.107 110.549 0.558 0.004 0.636 C7 C13 #7 H132 1 1 5 0 111.153 110.549 0.604 0.005 0.636 C12 C13 #7 H131 3 1 5 0 109.313 108.385 0.928 0.012 0.650 C12 C13 #7 H132 3 1 5 0 108.560 108.385 0.175 0.000 0.650 H131 C13 #7 H132 5 1 5 0 109.956 108.836 1.120 0.014 0.516 C9 C14 #8 H141 1 1 5 0 110.434 110.549 -0.115 0.000 0.636 C9 C14 #8 H142 1 1 5 0 110.649 110.549 0.100 0.000 0.636 C9 C14 #8 H143 1 1 5 0 111.933 110.549 1.384 0.026 0.636 H141 C14 #8 H142 5 1 5 0 107.872 108.836 -0.964 0.011 0.516 H141 C14 #8 H143 5 1 5 0 107.715 108.836 -1.121 0.014 0.516 H142 C14 #8 H143 5 1 5 0 108.090 108.836 -0.746 0.006 0.516 C11 C15 #9 H151 3 1 5 0 109.095 108.385 0.710 0.007 0.650 C11 C15 #9 H152 3 1 5 0 112.097 108.385 3.712 0.191 0.650 C11 C15 #9 H153 3 1 5 0 109.086 108.385 0.701 0.007 0.650 H151 C15 #9 H152 5 1 5 0 108.935 108.836 0.099 0.000 0.516 H151 C15 #9 H153 5 1 5 0 108.648 108.836 -0.188 0.000 0.516 H152 C15 #9 H153 5 1 5 0 108.919 108.836 0.083 0.000 0.516 C7 N7 #10 C11 1 54 3 0 117.275 124.083 -6.808 0.753 0.707 C7 N7 #10 H1 1 54 36 0 121.516 122.881 -1.365 0.012 0.294 C11 N7 #10 H1 3 54 36 0 121.205 119.698 1.507 0.034 0.685 TOTAL ANGLE STRAIN ENERGY = 7.1346 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C8 C7 #1 C13 1 1 1 0 109.732 0.124 0.037 0.002 0.206 C13 C7 #1 C8 1 1 1 0 109.732 0.124 0.031 0.002 0.206 C8 C7 #1 N7 1 1 54 0 105.898 -0.526 0.037 -0.015 0.300 N7 C7 #1 C8 54 1 1 0 105.898 -0.526 0.042 -0.017 0.300 C8 C7 #1 H7 1 1 5 0 112.669 2.120 0.037 0.045 0.227 H7 C7 #1 C8 5 1 1 0 112.669 2.120 0.000 0.000 0.070 C13 C7 #1 N7 1 1 54 0 106.960 0.536 0.031 0.012 0.300 N7 C7 #1 C13 54 1 1 0 106.960 0.536 0.042 0.017 0.300 C13 C7 #1 H7 1 1 5 0 112.756 2.207 0.031 0.038 0.227 H7 C7 #1 C13 5 1 1 0 112.756 2.207 0.000 0.000 0.070 N7 C7 #1 H7 54 1 5 0 108.423 1.450 0.042 0.053 0.343 H7 C7 #1 N7 5 1 54 0 108.423 1.450 0.000 0.000 0.016 C7 C8 #2 C9 1 1 1 0 109.887 0.279 0.037 0.005 0.206 C9 C8 #2 C7 1 1 1 0 109.887 0.279 0.050 0.007 0.206 C7 C8 #2 H81 1 1 5 0 109.943 -0.606 0.037 -0.013 0.227 H81 C8 #2 C7 5 1 1 0 109.943 -0.606 0.005 -0.001 0.070 C7 C8 #2 H82 1 1 5 0 109.966 -0.583 0.037 -0.012 0.227 H82 C8 #2 C7 5 1 1 0 109.966 -0.583 0.004 0.000 0.070 C9 C8 #2 H81 1 1 5 0 108.890 -1.659 0.050 -0.047 0.227 H81 C8 #2 C9 5 1 1 0 108.890 -1.659 0.005 -0.001 0.070 C9 C8 #2 H82 1 1 5 0 111.421 0.872 0.050 0.025 0.227 H82 C8 #2 C9 5 1 1 0 111.421 0.872 0.004 0.001 0.070 H81 C8 #2 H82 5 1 5 0 106.673 -2.163 0.005 -0.003 0.115 H82 C8 #2 H81 5 1 5 0 106.673 -2.163 0.004 -0.002 0.115 C8 C9 #3 C10 1 1 1 0 108.661 -0.947 0.050 -0.025 0.206 C10 C9 #3 C8 1 1 1 0 108.661 -0.947 0.041 -0.020 0.206 C8 C9 #3 C14 1 1 1 0 111.969 2.361 0.050 0.061 0.206 C14 C9 #3 C8 1 1 1 0 111.969 2.361 0.019 0.023 0.206 C8 C9 #3 H9 1 1 5 0 107.707 -2.842 0.050 -0.081 0.227 H9 C9 #3 C8 5 1 1 0 107.707 -2.842 0.006 -0.003 0.070 C10 C9 #3 C14 1 1 1 0 112.807 3.199 0.041 0.068 0.206 C14 C9 #3 C10 1 1 1 0 112.807 3.199 0.019 0.031 0.206 C10 C9 #3 H9 1 1 5 0 108.293 -2.256 0.041 -0.053 0.227 H9 C9 #3 C10 5 1 1 0 108.293 -2.256 0.006 -0.002 0.070 C14 C9 #3 H9 1 1 5 0 107.212 -3.337 0.019 -0.035 0.227 H9 C9 #3 C14 5 1 1 0 107.212 -3.337 0.006 -0.004 0.070 C9 C10 #4 C11 1 1 3 0 106.320 -1.197 0.041 -0.026 0.211 C11 C10 #4 C9 3 1 1 0 106.320 -1.197 0.020 -0.005 0.092 C9 C10 #4 C12 1 1 3 0 107.539 0.022 0.041 0.000 0.211 C12 C10 #4 C9 3 1 1 0 107.539 0.022 0.034 0.000 0.092 C9 C10 #4 H10 1 1 5 0 113.039 2.490 0.041 0.059 0.227 H10 C10 #4 C9 5 1 1 0 113.039 2.490 0.000 0.000 0.070 C11 C10 #4 C12 3 1 3 0 106.927 -4.819 0.020 -0.072 0.300 C12 C10 #4 C11 3 1 3 0 106.927 -4.819 0.034 -0.123 0.300 C11 C10 #4 H10 3 1 5 0 111.396 3.011 0.020 0.024 0.157 H10 C10 #4 C11 5 1 3 0 111.396 3.011 0.000 0.000 0.115 C12 C10 #4 H10 3 1 5 0 111.279 2.894 0.034 0.039 0.157 H10 C10 #4 C12 5 1 3 0 111.279 2.894 0.000 0.000 0.115 C10 C11 #5 C15 1 3 1 0 125.113 7.097 0.020 0.127 0.358 C15 C11 #5 C10 1 3 1 0 125.113 7.097 -0.009 -0.058 0.358 C10 C11 #5 N7 1 3 54 0 113.495 2.173 0.020 0.033 0.300 N7 C11 #5 C10 54 3 1 0 113.495 2.173 0.007 0.012 0.300 C15 C11 #5 N7 1 3 54 0 121.391 10.069 -0.009 -0.069 0.300 N7 C11 #5 C15 54 3 1 0 121.391 10.069 0.007 0.055 0.300 C10 C12 #6 C13 1 3 1 0 113.773 -4.243 0.034 -0.130 0.358 C13 C12 #6 C10 1 3 1 0 113.773 -4.243 0.030 -0.113 0.358 C10 C12 #6 O12 1 3 7 0 123.094 -1.316 0.034 -0.017 0.154 O12 C12 #6 C10 7 3 1 0 123.094 -1.316 0.000 0.000 0.856 C13 C12 #6 O12 1 3 7 0 123.099 -1.311 0.030 -0.015 0.154 O12 C12 #6 C13 7 3 1 0 123.099 -1.311 0.000 0.000 0.856 C7 C13 #7 C12 1 1 3 0 106.652 -0.865 0.031 -0.014 0.211 C12 C13 #7 C7 3 1 1 0 106.652 -0.865 0.030 -0.006 0.092 C7 C13 #7 H131 1 1 5 0 111.107 0.558 0.031 0.010 0.227 H131 C13 #7 C7 5 1 1 0 111.107 0.558 0.001 0.000 0.070 C7 C13 #7 H132 1 1 5 0 111.153 0.604 0.031 0.011 0.227 H132 C13 #7 C7 5 1 1 0 111.153 0.604 0.002 0.000 0.070 C12 C13 #7 H131 3 1 5 0 109.313 0.928 0.030 0.011 0.157 H131 C13 #7 C12 5 1 3 0 109.313 0.928 0.001 0.000 0.115 C12 C13 #7 H132 3 1 5 0 108.560 0.175 0.030 0.002 0.157 H132 C13 #7 C12 5 1 3 0 108.560 0.175 0.002 0.000 0.115 H131 C13 #7 H132 5 1 5 0 109.956 1.120 0.001 0.000 0.115 H132 C13 #7 H131 5 1 5 0 109.956 1.120 0.002 0.001 0.115 C9 C14 #8 H141 1 1 5 0 110.434 -0.115 0.019 -0.001 0.227 H141 C14 #8 C9 5 1 1 0 110.434 -0.115 0.002 0.000 0.070 C9 C14 #8 H142 1 1 5 0 110.649 0.100 0.019 0.001 0.227 H142 C14 #8 C9 5 1 1 0 110.649 0.100 0.002 0.000 0.070 C9 C14 #8 H143 1 1 5 0 111.933 1.384 0.019 0.015 0.227 H143 C14 #8 C9 5 1 1 0 111.933 1.384 0.002 0.000 0.070 H141 C14 #8 H142 5 1 5 0 107.872 -0.964 0.002 -0.001 0.115 H142 C14 #8 H141 5 1 5 0 107.872 -0.964 0.002 -0.001 0.115 H141 C14 #8 H143 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115 H143 C14 #8 H141 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115 H142 C14 #8 H143 5 1 5 0 108.090 -0.746 0.002 0.000 0.115 H143 C14 #8 H142 5 1 5 0 108.090 -0.746 0.002 0.000 0.115 C11 C15 #9 H151 3 1 5 0 109.095 0.710 -0.009 -0.003 0.157 H151 C15 #9 C11 5 1 3 0 109.095 0.710 0.001 0.000 0.115 C11 C15 #9 H152 3 1 5 0 112.097 3.712 -0.009 -0.013 0.157 H152 C15 #9 C11 5 1 3 0 112.097 3.712 0.001 0.001 0.115 C11 C15 #9 H153 3 1 5 0 109.086 0.701 -0.009 -0.003 0.157 H153 C15 #9 C11 5 1 3 0 109.086 0.701 0.001 0.000 0.115 H151 C15 #9 H152 5 1 5 0 108.935 0.099 0.001 0.000 0.115 H152 C15 #9 H151 5 1 5 0 108.935 0.099 0.001 0.000 0.115 H151 C15 #9 H153 5 1 5 0 108.648 -0.188 0.001 0.000 0.115 H153 C15 #9 H151 5 1 5 0 108.648 -0.188 0.001 0.000 0.115 H152 C15 #9 H153 5 1 5 0 108.919 0.083 0.001 0.000 0.115 H153 C15 #9 H152 5 1 5 0 108.919 0.083 0.001 0.000 0.115 C7 N7 #10 C11 1 54 3 0 117.275 -6.808 0.042 -0.139 0.192 C11 N7 #10 C7 3 54 1 0 117.275 -6.808 0.007 0.006 -0.051 C7 N7 #10 H1 1 54 36 0 121.516 -1.365 0.042 -0.035 0.240 H1 N7 #10 C7 36 54 1 0 121.516 -1.365 0.003 -0.001 0.079 C11 N7 #10 H1 3 54 36 0 121.205 1.507 0.007 0.000 0.005 H1 N7 #10 C11 36 54 3 0 121.205 1.507 0.003 0.002 0.127 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3825 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C10 C11 C15 N7 #10 1 3 1 54 0.171 0.000 0.130 C10 C11 N7 C15 #9 1 3 54 1 -0.153 0.000 0.130 C15 C11 N7 C10 #4 1 3 54 1 0.164 0.000 0.130 C10 C12 C13 O12 #11 1 3 1 7 1.735 0.010 0.146 C10 C12 O12 C13 #7 1 3 7 1 -1.896 0.012 0.146 C13 C12 O12 C10 #4 1 3 7 1 1.896 0.012 0.146 C7 N7 C11 H1 #12 1 54 3 36 -0.601 0.000 0.016 C7 N7 H1 C11 #5 1 54 36 3 0.626 0.000 0.016 C11 N7 H1 C7 #1 3 54 36 1 -0.624 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0333 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C7 C8 #2 C9 #3 C10 1 1 1 1 0 0.989 0.435 0.103 0.681 0.332 C7 C8 #2 C9 #3 C14 1 1 1 1 0 126.258 0.787 0.103 0.681 0.332 C7 C8 #2 C9 #3 H9 1 1 1 5 0 -116.114 -0.068 0.639 -0.630 0.264 C7 C13 #7 C12 #6 C10 1 1 3 1 0 2.382 0.646 0.103 0.177 0.545 C7 C13 #7 C12 #6 O12 1 1 3 7 0 -179.690 0.000 0.825 0.139 0.325 C7 N7 #10 C11 #5 C10 1 54 3 1 0 -0.613 0.001 0.000 8.000 0.000 C7 N7 #10 C11 #5 C15 1 54 3 1 0 179.566 0.000 0.000 8.000 0.000 C8 C7 #1 C13 #7 C12 1 1 1 3 0 59.032 -0.065 0.066 -0.156 0.143 C8 C7 #1 C13 #7 H131 1 1 1 5 0 -60.012 0.007 0.639 -0.630 0.264 C8 C7 #1 C13 #7 H132 1 1 1 5 0 177.193 0.000 0.639 -0.630 0.264 C8 C7 #1 N7 #10 C11 1 1 54 3 0 -57.785 0.000 0.000 0.000 0.000 C8 C7 #1 N7 #10 H1 1 1 54 36 0 121.511 0.000 0.000 0.000 0.000 C8 C9 #3 C10 #4 C11 1 1 1 3 0 -56.547 -0.056 0.066 -0.156 0.143 C8 C9 #3 C10 #4 C12 1 1 1 3 0 57.702 -0.060 0.066 -0.156 0.143 C8 C9 #3 C10 #4 H10 1 1 1 5 0 -179.068 0.000 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H141 1 1 1 5 0 61.054 -0.008 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H142 1 1 1 5 0 -179.580 0.000 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H143 1 1 1 5 0 -58.951 0.022 0.639 -0.630 0.264 C9 C8 #2 C7 #1 C13 1 1 1 1 0 -61.699 0.605 0.103 0.681 0.332 C9 C8 #2 C7 #1 N7 1 1 1 54 0 53.413 0.009 0.000 0.000 0.300 C9 C8 #2 C7 #1 H7 1 1 1 5 0 171.777 0.002 0.639 -0.630 0.264 C9 C10 #4 C11 #5 C15 1 1 3 1 0 -120.319 0.702 0.103 0.177 0.545 C9 C10 #4 C11 #5 N7 1 1 3 54 0 59.868 0.299 0.000 0.400 0.300 C9 C10 #4 C12 #6 C13 1 1 3 1 0 -61.695 0.214 0.103 0.177 0.545 C9 C10 #4 C12 #6 O12 1 1 3 7 0 120.377 0.632 0.825 0.139 0.325 C10 C9 #3 C8 #2 H81 1 1 1 5 0 121.463 -0.042 0.639 -0.630 0.264 C10 C9 #3 C8 #2 H82 1 1 1 5 0 -121.151 -0.043 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H141 1 1 1 5 0 -175.996 0.001 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H142 1 1 1 5 0 -56.630 0.058 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H143 1 1 1 5 0 63.999 -0.046 0.639 -0.630 0.264 C10 C11 #5 C15 #9 H151 1 3 1 5 0 -60.009 0.009 -0.073 0.085 0.531 C10 C11 #5 C15 #9 H152 1 3 1 5 0 179.251 0.000 -0.073 0.085 0.531 C10 C11 #5 C15 #9 H153 1 3 1 5 0 58.536 0.007 -0.073 0.085 0.531 C10 C11 #5 N7 #10 H1 1 3 54 36 0 -179.910 0.000 0.000 8.000 0.000 C10 C12 #6 C13 #7 H131 1 3 1 5 0 122.587 0.572 -0.073 0.085 0.531 C10 C12 #6 C13 #7 H132 1 3 1 5 0 -117.469 0.576 -0.073 0.085 0.531 C11 C10 #4 C9 #3 C14 3 1 1 1 0 178.677 0.000 0.066 -0.156 0.143 C11 C10 #4 C9 #3 H9 3 1 1 5 0 60.180 -0.148 -0.256 0.058 0.000 C11 C10 #4 C12 #6 C13 3 1 3 1 0 52.149 0.023 0.000 0.000 0.550 C11 C10 #4 C12 #6 O12 3 1 3 7 0 -125.780 0.654 0.000 0.400 0.400 C11 N7 #10 C7 #1 C13 3 54 1 1 0 59.208 0.000 0.000 0.000 0.000 C11 N7 #10 C7 #1 H7 3 54 1 5 0 -178.933 0.000 0.000 0.000 -0.315 C12 C10 #4 C9 #3 C14 3 1 1 1 0 -67.074 -0.082 0.066 -0.156 0.143 C12 C10 #4 C9 #3 H9 3 1 1 5 0 174.429 0.000 -0.256 0.058 0.000 C12 C10 #4 C11 #5 C15 3 1 3 1 0 125.014 0.541 0.000 0.000 0.550 C12 C10 #4 C11 #5 N7 3 1 3 54 0 -54.799 0.273 0.000 0.400 0.300 C12 C13 #7 C7 #1 N7 3 1 1 54 0 -55.401 0.004 0.000 0.000 0.300 C12 C13 #7 C7 #1 H7 3 1 1 5 0 -174.494 0.000 -0.256 0.058 0.000 C13 C7 #1 C8 #2 H81 1 1 1 5 0 178.466 0.000 0.639 -0.630 0.264 C13 C7 #1 C8 #2 H82 1 1 1 5 0 61.301 -0.011 0.639 -0.630 0.264 C13 C7 #1 N7 #10 H1 1 1 54 36 0 -121.497 0.000 0.000 0.000 0.000 C13 C12 #6 C10 #4 H10 1 3 1 5 0 174.003 0.014 -0.073 0.085 0.531 C14 C9 #3 C8 #2 H81 1 1 1 5 0 -113.268 -0.083 0.639 -0.630 0.264 C14 C9 #3 C8 #2 H82 1 1 1 5 0 4.118 0.896 0.639 -0.630 0.264 C14 C9 #3 C10 #4 H10 1 1 1 5 0 56.156 0.066 0.639 -0.630 0.264 C15 C11 #5 C10 #4 H10 1 3 1 5 0 3.234 0.455 -0.073 0.085 0.531 C15 C11 #5 N7 #10 H1 1 3 54 36 0 0.269 0.000 0.000 8.000 0.000 N7 C7 #1 C8 #2 H81 54 1 1 5 0 -66.422 0.008 0.000 0.000 0.300 N7 C7 #1 C8 #2 H82 54 1 1 5 0 176.413 0.003 0.000 0.000 0.300 N7 C7 #1 C13 #7 H131 54 1 1 5 0 -174.445 0.006 0.000 0.000 0.300 N7 C7 #1 C13 #7 H132 54 1 1 5 0 62.760 0.002 0.000 0.000 0.300 N7 C11 #5 C10 #4 H10 54 3 1 5 0 -176.580 0.004 0.000 0.400 0.300 N7 C11 #5 C15 #9 H151 54 3 1 5 0 119.791 0.601 0.000 0.400 0.300 N7 C11 #5 C15 #9 H152 54 3 1 5 0 -0.950 0.300 0.000 0.400 0.300 N7 C11 #5 C15 #9 H153 54 3 1 5 0 -121.665 0.589 0.000 0.400 0.300 O12 C12 #6 C10 #4 H10 7 3 1 5 0 -3.926 0.956 0.659 -1.407 0.308 O12 C12 #6 C13 #7 H131 7 3 1 5 0 -59.485 -0.547 0.659 -1.407 0.308 O12 C12 #6 C13 #7 H132 7 3 1 5 0 60.459 -0.573 0.659 -1.407 0.308 H1 N7 #10 C7 #1 H7 36 54 1 5 0 0.362 0.315 0.000 0.000 0.315 H7 C7 #1 C8 #2 H81 5 1 1 5 0 51.942 -0.616 0.284 -1.386 0.314 H7 C7 #1 C8 #2 H82 5 1 1 5 0 -65.223 -0.935 0.284 -1.386 0.314 H7 C7 #1 C13 #7 H131 5 1 1 5 0 66.462 -0.957 0.284 -1.386 0.314 H7 C7 #1 C13 #7 H132 5 1 1 5 0 -56.332 -0.736 0.284 -1.386 0.314 H81 C8 #2 C9 #3 H9 5 1 1 5 0 4.361 0.586 0.284 -1.386 0.314 H82 C8 #2 C9 #3 H9 5 1 1 5 0 121.747 -0.622 0.284 -1.386 0.314 H9 C9 #3 C10 #4 H10 5 1 1 5 0 -62.340 -0.878 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H141 5 1 1 5 0 -56.870 -0.750 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H142 5 1 1 5 0 62.496 -0.881 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H143 5 1 1 5 0 -176.875 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.6680 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.696 22.977 48.807 -25.831 -9.179 -0.101 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #4 C7 #1 2.579 4.672 6.739 -2.067 3.999 3.938 0.068 C11 #5 C8 #2 2.835 1.872 3.050 -1.177 0.000 3.961 0.068 C12 #6 C8 #2 2.879 1.563 2.630 -1.067 0.000 3.961 0.068 C13 #7 C9 #3 2.994 0.880 1.680 -0.801 0.000 3.938 0.068 C13 #7 C11 #5 2.866 1.651 2.749 -1.099 1.448 3.961 0.068 C14 #8 C7 #1 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068 C14 #8 C11 #5 3.841 -0.066 0.100 -0.166 0.000 3.961 0.068 C14 #8 C12 #6 3.044 0.756 1.502 -0.747 0.000 3.961 0.068 C14 #8 C13 #7 3.724 -0.058 0.137 -0.195 0.000 3.938 0.068 C15 #9 C7 #1 3.785 -0.064 0.112 -0.176 1.371 3.938 0.068 C15 #9 C8 #2 4.211 -0.059 0.028 -0.087 0.000 3.938 0.068 C15 #9 C9 #3 3.653 -0.047 0.174 -0.221 0.000 3.938 0.068 C15 #9 C12 #6 3.678 -0.048 0.172 -0.220 1.826 3.961 0.068 C15 #9 C13 #7 4.247 -0.057 0.025 -0.083 0.288 3.938 0.068 N7 #10 C9 #3 2.810 2.705 4.174 -1.469 0.000 4.053 0.069 N7 #10 C12 #6 2.763 3.403 5.098 -1.695 -5.794 4.073 0.069 N7 #10 C14 #8 4.250 -0.064 0.037 -0.101 0.000 4.053 0.069 O12 #11 C7 #1 3.627 -0.064 0.101 -0.165 -13.363 3.747 0.067 O12 #11 C8 #2 4.014 -0.057 0.027 -0.085 0.000 3.747 0.067 O12 #11 C9 #3 3.440 -0.038 0.194 -0.232 0.000 3.747 0.067 O12 #11 C11 #5 3.436 -0.029 0.214 -0.243 -11.321 3.776 0.066 O12 #11 C14 #8 3.599 -0.062 0.111 -0.173 0.000 3.747 0.067 O12 #11 N7 #10 3.904 -0.064 0.061 -0.125 6.994 3.889 0.064 H1 #12 C8 #2 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033 H1 #12 C10 #4 3.315 -0.033 0.028 -0.061 3.612 3.276 0.033 H1 #12 C13 #7 3.235 -0.033 0.039 -0.072 1.850 3.276 0.033 H1 #12 C15 #9 2.620 0.197 0.479 -0.282 2.276 3.276 0.033 H7 #13 C9 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028 H7 #13 C10 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028 H7 #13 C11 #5 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H7 #13 C12 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027 H7 #13 H1 #12 2.391 0.026 0.142 -0.116 0.000 2.792 0.021 H81 #14 C10 #4 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028 H81 #14 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H81 #14 C12 #6 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H81 #14 C13 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #14 C14 #8 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H81 #14 N7 #10 2.720 0.640 1.064 -0.424 0.000 3.763 0.026 H81 #14 H7 #13 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H82 #15 C10 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H82 #15 C11 #5 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027 H82 #15 C12 #6 3.285 -0.009 0.097 -0.106 0.000 3.633 0.027 H82 #15 C13 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H82 #15 C14 #8 2.562 0.825 1.330 -0.505 0.000 3.599 0.028 H82 #15 N7 #10 3.400 -0.009 0.092 -0.101 0.000 3.763 0.026 H82 #15 H7 #13 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H9 #16 C7 #1 3.224 -0.005 0.111 -0.115 0.000 3.599 0.028 H9 #16 C11 #5 2.658 0.584 0.999 -0.414 0.000 3.633 0.027 H9 #16 C12 #6 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027 H9 #16 C15 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #16 N7 #10 3.136 0.069 0.238 -0.170 0.000 3.763 0.026 H9 #16 H81 #14 2.249 0.295 0.556 -0.261 0.000 2.970 0.022 H9 #16 H82 #15 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022 H10 #17 C7 #1 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028 H10 #17 C8 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H10 #17 C13 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #17 C14 #8 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H10 #17 C15 #9 2.771 0.304 0.610 -0.306 0.000 3.599 0.028 H10 #17 N7 #10 3.271 0.017 0.146 -0.129 0.000 3.763 0.026 H10 #17 O12 #11 2.591 0.266 0.600 -0.334 0.000 3.280 0.036 H10 #17 H9 #16 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H131 #18 C8 #2 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H131 #18 C9 #3 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H131 #18 C10 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H131 #18 C11 #5 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H131 #18 C14 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028 H131 #18 N7 #10 3.414 -0.010 0.088 -0.098 0.000 3.763 0.026 H131 #18 O12 #11 2.747 0.085 0.314 -0.229 0.000 3.280 0.036 H131 #18 H7 #13 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H131 #18 H82 #15 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H132 #19 C8 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H132 #19 C10 #4 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H132 #19 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H132 #19 N7 #10 2.719 0.641 1.065 -0.424 0.000 3.763 0.026 H132 #19 O12 #11 2.742 0.089 0.321 -0.232 0.000 3.280 0.036 H132 #19 H7 #13 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H141 #20 C8 #2 2.813 0.243 0.520 -0.277 0.000 3.599 0.028 H141 #20 C10 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028 H141 #20 H82 #15 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 H141 #20 H9 #16 2.443 0.076 0.229 -0.153 0.000 2.970 0.022 H142 #21 C8 #2 3.511 -0.028 0.038 -0.066 0.000 3.599 0.028 H142 #21 C10 #4 2.792 0.272 0.564 -0.291 0.000 3.599 0.028 H142 #21 C12 #6 3.435 -0.023 0.056 -0.079 0.000 3.633 0.027 H142 #21 H9 #16 2.483 0.052 0.190 -0.138 0.000 2.970 0.022 H142 #21 H10 #17 2.618 0.005 0.103 -0.098 0.000 2.970 0.022 H143 #22 C7 #1 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028 H143 #22 C8 #2 2.819 0.235 0.509 -0.274 0.000 3.599 0.028 H143 #22 C10 #4 2.869 0.177 0.422 -0.244 0.000 3.599 0.028 H143 #22 C12 #6 2.763 0.355 0.679 -0.324 0.000 3.633 0.027 H143 #22 C13 #7 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H143 #22 O12 #11 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036 H143 #22 H82 #15 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H143 #22 H9 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H143 #22 H131 #18 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H151 #23 C10 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028 H151 #23 C12 #6 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027 H151 #23 N7 #10 3.116 0.079 0.256 -0.177 0.000 3.763 0.026 H151 #23 H10 #17 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022 H152 #24 C10 #4 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028 H152 #24 N7 #10 2.566 1.207 1.820 -0.613 0.000 3.763 0.026 H152 #24 H1 #12 2.318 0.061 0.203 -0.142 0.000 2.792 0.021 H153 #25 C9 #3 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H153 #25 C10 #4 2.934 0.118 0.330 -0.212 0.000 3.599 0.028 H153 #25 N7 #10 3.126 0.073 0.247 -0.173 0.000 3.763 0.026 H153 #25 H10 #17 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIKSEU10 RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 3 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3 C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3 C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2 N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5 H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486 C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486 C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271 N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150 H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000 N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000 H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -38.93481 Bond Stretching 2.21326 Angle Bending 12.27937 Out-of-Plane Bending 0.00000 Stretch-Bend -1.10363 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.19500 Total Torsion -0.19500 Nonbonded vdW Repulsion 53.94074 vdW Attraction -24.81342 Net vdW 29.12732 Electrostatic -81.25612 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 9 3 0 1.299 1.290 0.009 0.059 10.077 N1 #1 C91 #12 9 2 1 1.373 1.360 0.013 0.071 6.385 C2 #2 N3 #3 3 9 1 1.377 1.364 0.013 0.074 6.273 C2 #2 H2 #20 3 5 0 1.104 1.101 0.003 0.002 4.650 N3 #3 C3 #4 9 3 0 1.304 1.290 0.014 0.141 10.077 C3 #4 C4 #5 3 2 1 1.491 1.468 0.023 0.167 4.565 C3 #4 N9 #13 3 40 0 1.378 1.370 0.008 0.031 6.110 C4 #5 C5 #6 2 2 0 1.346 1.333 0.013 0.121 9.505 C4 #5 C10 #14 2 4 1 1.416 1.415 0.001 0.000 5.657 C5 #6 N6 #7 2 9 1 1.384 1.360 0.024 0.257 6.385 C5 #6 H8 #16 2 5 0 1.090 1.083 0.007 0.018 5.170 N6 #7 C6 #8 9 3 0 1.311 1.290 0.021 0.309 10.077 C6 #8 C7 #9 3 2 1 1.493 1.468 0.025 0.197 4.565 C6 #8 N9 #13 3 40 0 1.390 1.370 0.020 0.173 6.110 C7 #9 C8 #10 2 2 0 1.342 1.333 0.009 0.055 9.505 C7 #9 H6 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170 C8 #10 C9 #11 2 2 1 1.452 1.430 0.022 0.176 5.310 C8 #10 H5 #18 2 5 0 1.086 1.083 0.003 0.003 5.170 C9 #11 C91 #12 2 2 0 1.350 1.333 0.017 0.189 9.505 C9 #11 H4 #19 2 5 0 1.086 1.083 0.003 0.003 5.170 C91 #12 N9 #13 2 40 0 1.390 1.370 0.020 0.164 6.110 C10 #14 N11 #15 4 42 0 1.161 1.160 0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 2.2133 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C91 3 9 2 1 115.490 109.856 5.634 0.830 1.242 N1 C2 #2 N3 9 3 9 1 126.441 120.094 6.347 0.945 1.119 N1 C2 #2 H2 9 3 5 0 117.802 119.491 -1.689 0.039 0.623 N3 C2 #2 H2 9 3 5 1 115.756 117.168 -1.412 0.028 0.638 C2 N3 #3 C3 3 9 3 1 116.569 111.488 5.081 0.657 1.204 N3 C3 #4 C4 9 3 2 1 120.554 122.253 -1.699 0.053 0.831 N3 C3 #4 N9 9 3 40 0 122.918 128.078 -5.160 0.510 0.844 C4 C3 #4 N9 2 3 40 1 116.528 123.437 -6.909 0.998 0.910 C3 C4 #5 C5 3 2 2 1 115.189 111.297 3.892 0.176 0.545 C3 C4 #5 C10 3 2 4 2 122.037 119.739 2.298 0.100 0.878 C5 C4 #5 C10 2 2 4 1 122.774 121.053 1.721 0.058 0.902 C4 C5 #6 N6 2 2 9 1 127.147 123.536 3.611 0.267 0.960 C4 C5 #6 H8 2 2 5 0 119.213 121.004 -1.791 0.038 0.535 N6 C5 #6 H8 9 2 5 1 113.640 117.000 -3.360 0.163 0.643 C5 N6 #7 C6 2 9 3 1 116.541 109.856 6.685 1.160 1.242 N6 C6 #8 C7 9 3 2 1 117.812 122.253 -4.441 0.371 0.831 N6 C6 #8 N9 9 3 40 0 122.620 128.078 -5.458 0.572 0.844 C7 C6 #8 N9 2 3 40 1 119.569 123.437 -3.868 0.307 0.910 C6 C7 #9 C8 3 2 2 1 116.662 111.297 5.365 0.331 0.545 C6 C7 #9 H6 3 2 5 1 119.043 117.291 1.752 0.032 0.487 C8 C7 #9 H6 2 2 5 0 124.295 121.004 3.291 0.124 0.535 C7 C8 #10 C9 2 2 2 1 121.768 121.550 0.218 0.001 0.747 C7 C8 #10 H5 2 2 5 0 120.628 121.004 -0.376 0.002 0.535 C9 C8 #10 H5 2 2 5 1 117.604 118.442 -0.838 0.007 0.463 C8 C9 #11 C91 2 2 2 1 121.127 121.550 -0.423 0.003 0.747 C8 C9 #11 H4 2 2 5 1 118.227 118.442 -0.215 0.000 0.463 C91 C9 #11 H4 2 2 5 0 120.646 121.004 -0.358 0.002 0.535 N1 C91 #12 C9 9 2 2 1 118.569 123.536 -4.967 0.537 0.960 N1 C91 #12 N9 9 2 40 1 122.101 130.521 -8.420 1.517 0.922 C9 C91 #12 N9 2 2 40 0 119.330 126.830 -7.500 1.003 0.773 C3 N9 #13 C6 3 40 3 0 121.975 128.240 -6.265 0.793 0.883 C3 N9 #13 C91 3 40 2 0 116.481 121.660 -5.179 0.598 0.981 C6 N9 #13 C91 3 40 2 0 121.544 121.660 -0.116 0.000 0.981 C4 C10 #14 N11 2 4 42 1 177.686 180.000 -2.314 0.056 0.474 TOTAL ANGLE STRAIN ENERGY = 12.2794 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C91 3 9 2 1 115.490 5.634 0.009 0.039 0.300 C91 N1 #1 C2 2 9 3 1 115.490 5.634 0.013 0.053 0.300 N1 C2 #2 N3 9 3 9 1 126.441 6.347 0.009 0.044 0.300 N3 C2 #2 N1 9 3 9 1 126.441 6.347 0.013 0.062 0.300 N1 C2 #2 H2 9 3 5 0 117.802 -1.689 0.009 -0.026 0.669 H2 C2 #2 N1 5 3 9 0 117.802 -1.689 0.003 0.000 0.037 N3 C2 #2 H2 9 3 5 2 115.756 -1.412 0.013 -0.014 0.300 H2 C2 #2 N3 5 3 9 2 115.756 -1.412 0.003 -0.001 0.100 C2 N3 #3 C3 3 9 3 1 116.569 5.081 0.013 0.050 0.300 C3 N3 #3 C2 3 9 3 1 116.569 5.081 0.014 0.054 0.300 N3 C3 #4 C4 9 3 2 1 120.554 -1.699 0.014 -0.037 0.610 C4 C3 #4 N3 2 3 9 1 120.554 -1.699 0.023 -0.022 0.227 N3 C3 #4 N9 9 3 40 0 122.918 -5.160 0.014 -0.125 0.680 N9 C3 #4 N3 40 3 9 0 122.918 -5.160 0.008 -0.029 0.260 C4 C3 #4 N9 2 3 40 1 116.528 -6.909 0.023 -0.120 0.300 N9 C3 #4 C4 40 3 2 1 116.528 -6.909 0.008 -0.044 0.300 C3 C4 #5 C5 3 2 2 2 115.189 3.892 0.023 0.025 0.112 C5 C4 #5 C3 2 2 3 2 115.189 3.892 0.013 0.020 0.155 C3 C4 #5 C10 3 2 4 3 122.037 2.298 0.023 0.040 0.300 C10 C4 #5 C3 4 2 3 3 122.037 2.298 0.001 0.001 0.300 C5 C4 #5 C10 2 2 4 2 122.774 1.721 0.013 0.017 0.300 C10 C4 #5 C5 4 2 2 2 122.774 1.721 0.001 0.001 0.300 C4 C5 #6 N6 2 2 9 2 127.147 3.611 0.013 0.037 0.300 N6 C5 #6 C4 9 2 2 2 127.147 3.611 0.024 0.066 0.300 C4 C5 #6 H8 2 2 5 0 119.213 -1.791 0.013 -0.013 0.207 H8 C5 #6 C4 5 2 2 0 119.213 -1.791 0.007 -0.005 0.157 N6 C5 #6 H8 9 2 5 2 113.640 -3.360 0.024 -0.061 0.300 H8 C5 #6 N6 5 2 9 2 113.640 -3.360 0.007 -0.006 0.100 C5 N6 #7 C6 2 9 3 1 116.541 6.685 0.024 0.122 0.300 C6 N6 #7 C5 3 9 2 1 116.541 6.685 0.021 0.106 0.300 N6 C6 #8 C7 9 3 2 1 117.812 -4.441 0.021 -0.143 0.610 C7 C6 #8 N6 2 3 9 1 117.812 -4.441 0.025 -0.064 0.227 N6 C6 #8 N9 9 3 40 0 122.620 -5.458 0.021 -0.196 0.680 N9 C6 #8 N6 40 3 9 0 122.620 -5.458 0.020 -0.072 0.260 C7 C6 #8 N9 2 3 40 1 119.569 -3.868 0.025 -0.073 0.300 N9 C6 #8 C7 40 3 2 1 119.569 -3.868 0.020 -0.059 0.300 C6 C7 #9 C8 3 2 2 2 116.662 5.365 0.025 0.038 0.112 C8 C7 #9 C6 2 2 3 2 116.662 5.365 0.009 0.019 0.155 C6 C7 #9 H6 3 2 5 1 119.043 1.752 0.025 0.029 0.264 H6 C7 #9 C6 5 2 3 1 119.043 1.752 -0.002 -0.001 0.156 C8 C7 #9 H6 2 2 5 0 124.295 3.291 0.009 0.015 0.207 H6 C7 #9 C8 5 2 2 0 124.295 3.291 -0.002 -0.002 0.157 C7 C8 #10 C9 2 2 2 1 121.768 0.218 0.009 0.001 0.219 C9 C8 #10 C7 2 2 2 1 121.768 0.218 0.022 0.003 0.250 C7 C8 #10 H5 2 2 5 0 120.628 -0.376 0.009 -0.002 0.207 H5 C8 #10 C7 5 2 2 0 120.628 -0.376 0.003 0.000 0.157 C9 C8 #10 H5 2 2 5 1 117.604 -0.838 0.022 -0.012 0.267 H5 C8 #10 C9 5 2 2 1 117.604 -0.838 0.003 -0.001 0.159 C8 C9 #11 C91 2 2 2 1 121.127 -0.423 0.022 -0.006 0.250 C91 C9 #11 C8 2 2 2 1 121.127 -0.423 0.017 -0.004 0.219 C8 C9 #11 H4 2 2 5 1 118.227 -0.215 0.022 -0.003 0.267 H4 C9 #11 C8 5 2 2 1 118.227 -0.215 0.003 0.000 0.159 C91 C9 #11 H4 2 2 5 0 120.646 -0.358 0.017 -0.003 0.207 H4 C9 #11 C91 5 2 2 0 120.646 -0.358 0.003 0.000 0.157 N1 C91 #12 C9 9 2 2 2 118.569 -4.967 0.013 -0.047 0.300 C9 C91 #12 N1 2 2 9 2 118.569 -4.967 0.017 -0.063 0.300 N1 C91 #12 N9 9 2 40 1 122.101 -8.420 0.013 -0.080 0.300 N9 C91 #12 N1 40 2 9 1 122.101 -8.420 0.020 -0.125 0.300 C9 C91 #12 N9 2 2 40 0 119.330 -7.500 0.017 -0.092 0.289 N9 C91 #12 C9 40 2 2 0 119.330 -7.500 0.020 -0.145 0.390 C3 N9 #13 C6 3 40 3 0 121.975 -6.265 0.008 -0.040 0.300 C6 N9 #13 C3 3 40 3 0 121.975 -6.265 0.020 -0.095 0.300 C3 N9 #13 C91 3 40 2 0 116.481 -5.179 0.008 -0.033 0.300 C91 N9 #13 C3 2 40 3 0 116.481 -5.179 0.020 -0.077 0.300 C6 N9 #13 C91 3 40 2 0 121.544 -0.116 0.020 -0.002 0.300 C91 N9 #13 C6 2 40 3 0 121.544 -0.116 0.020 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1036 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H2 #20 9 3 9 5 0.000 0.000 0.130 N1 C2 H2 N3 #3 9 3 5 9 0.000 0.000 0.130 N3 C2 H2 N1 #1 9 3 5 9 0.000 0.000 0.130 N3 C3 C4 N9 #13 9 3 2 40 0.000 0.000 0.130 N3 C3 N9 C4 #5 9 3 40 2 0.000 0.000 0.130 C4 C3 N9 N3 #3 2 3 40 9 0.000 0.000 0.130 C3 C4 C5 C10 #14 3 2 2 4 0.000 0.000 0.020 C3 C4 C10 C5 #6 3 2 4 2 0.000 0.000 0.020 C5 C4 C10 C3 #4 2 2 4 3 0.000 0.000 0.020 C4 C5 N6 H8 #16 2 2 9 5 0.000 0.000 0.020 C4 C5 H8 N6 #7 2 2 5 9 0.000 0.000 0.020 N6 C5 H8 C4 #5 9 2 5 2 0.000 0.000 0.020 N6 C6 C7 N9 #13 9 3 2 40 0.000 0.000 0.130 N6 C6 N9 C7 #9 9 3 40 2 0.000 0.000 0.130 C7 C6 N9 N6 #7 2 3 40 9 0.000 0.000 0.130 C6 C7 C8 H6 #17 3 2 2 5 0.000 0.000 0.012 C6 C7 H6 C8 #10 3 2 5 2 0.000 0.000 0.012 C8 C7 H6 C6 #8 2 2 5 3 0.000 0.000 0.012 C7 C8 C9 H5 #18 2 2 2 5 0.000 0.000 0.013 C7 C8 H5 C9 #11 2 2 5 2 0.000 0.000 0.013 C9 C8 H5 C7 #9 2 2 5 2 0.000 0.000 0.013 C8 C9 C91 H4 #19 2 2 2 5 0.000 0.000 0.013 C8 C9 H4 C91 #12 2 2 5 2 0.000 0.000 0.013 C91 C9 H4 C8 #10 2 2 5 2 0.000 0.000 0.013 N1 C91 C9 N9 #13 9 2 2 40 0.000 0.000 0.020 N1 C91 N9 C9 #11 9 2 40 2 0.000 0.000 0.020 C9 C91 N9 N1 #1 2 2 40 9 0.000 0.000 0.020 C3 N9 C6 C91 #12 3 40 3 2 0.000 0.000 -0.005 C3 N9 C91 C6 #8 3 40 2 3 0.000 0.000 -0.005 C6 N9 C91 C3 #4 3 40 2 3 0.000 0.000 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C3 9 3 9 3 1 -0.001 0.000 0.000 1.800 0.000 N1 C91 #12 C9 #11 C8 9 2 2 2 0 -179.998 0.000 0.000 12.000 0.000 N1 C91 #12 C9 #11 H4 9 2 2 5 0 0.005 0.000 0.000 12.000 0.000 N1 C91 #12 N9 #13 C3 9 2 40 3 2 -0.005 0.000 0.000 3.600 0.000 N1 C91 #12 N9 #13 C6 9 2 40 3 2 179.999 0.000 0.000 3.600 0.000 C2 N1 #1 C91 #12 C9 3 9 2 2 1 179.998 0.000 0.000 1.800 0.000 C2 N1 #1 C91 #12 N9 3 9 2 40 1 0.003 0.000 0.000 1.800 0.000 C2 N3 #3 C3 #4 C4 3 9 3 2 0 179.998 0.000 0.000 16.000 0.000 C2 N3 #3 C3 #4 N9 3 9 3 40 0 -0.002 0.000 0.000 16.000 0.000 N3 C2 #2 N1 #1 C91 9 3 9 2 0 0.000 0.000 0.000 16.000 0.000 N3 C3 #4 C4 #5 C5 9 3 2 2 1 180.000 0.000 0.296 1.514 0.481 N3 C3 #4 C4 #5 C10 9 3 2 4 1 0.002 0.000 0.000 2.500 0.000 N3 C3 #4 N9 #13 C6 9 3 40 3 0 -179.999 0.000 0.000 3.900 0.000 N3 C3 #4 N9 #13 C91 9 3 40 2 0 0.004 0.000 0.000 3.900 0.000 C3 N3 #3 C2 #2 H2 3 9 3 5 1 -179.997 0.000 0.000 1.800 0.000 C3 C4 #5 C5 #6 N6 3 2 2 9 0 0.000 0.000 0.000 12.000 0.000 C3 C4 #5 C5 #6 H8 3 2 2 5 0 -179.994 0.000 0.000 12.000 0.000 C3 N9 #13 C6 #8 N6 3 40 3 9 0 -0.002 0.000 0.000 3.900 0.000 C3 N9 #13 C6 #8 C7 3 40 3 2 2 -179.998 0.000 0.000 3.600 0.000 C3 N9 #13 C91 #12 C9 3 40 2 2 0 -180.000 0.000 0.000 3.700 0.000 C4 C3 #4 N9 #13 C6 2 3 40 3 2 0.001 0.000 0.000 3.600 0.000 C4 C3 #4 N9 #13 C91 2 3 40 2 2 -179.996 0.000 0.000 3.600 0.000 C4 C5 #6 N6 #7 C6 2 2 9 3 1 -0.001 0.000 0.000 1.800 0.000 C5 C4 #5 C3 #4 N9 2 2 3 40 1 0.000 0.000 0.000 2.500 0.000 C5 N6 #7 C6 #8 C7 2 9 3 2 0 179.998 0.000 0.000 16.000 0.000 C5 N6 #7 C6 #8 N9 2 9 3 40 0 0.002 0.000 0.000 16.000 0.000 N6 C5 #6 C4 #5 C10 9 2 2 4 0 179.999 0.000 0.000 12.000 0.000 N6 C6 #8 C7 #9 C8 9 3 2 2 1 -179.998 0.000 0.296 1.514 0.481 N6 C6 #8 C7 #9 H6 9 3 2 5 1 0.004 -0.760 -0.290 1.519 -0.470 N6 C6 #8 N9 #13 C91 9 3 40 2 0 179.995 0.000 0.000 3.900 0.000 C6 N6 #7 C5 #6 H8 3 9 2 5 1 179.993 0.000 0.000 1.800 0.000 C6 C7 #9 C8 #10 C9 3 2 2 2 0 0.003 0.000 0.000 12.000 0.000 C6 C7 #9 C8 #10 H5 3 2 2 5 0 180.000 0.000 0.000 12.000 0.000 C6 N9 #13 C91 #12 C9 3 40 2 2 0 0.004 0.000 0.000 3.700 0.000 C7 C6 #8 N9 #13 C91 2 3 40 2 2 -0.001 0.000 0.000 3.600 0.000 C7 C8 #10 C9 #11 C91 2 2 2 2 1 0.000 0.971 0.094 1.621 0.877 C7 C8 #10 C9 #11 H4 2 2 2 5 1 179.997 0.000 0.317 1.421 -0.870 C8 C7 #9 C6 #8 N9 2 2 3 40 1 -0.002 0.000 0.000 2.500 0.000 C8 C9 #11 C91 #12 N9 2 2 2 40 0 -0.003 0.000 0.000 12.000 0.000 C9 C8 #10 C7 #9 H6 2 2 2 5 0 -180.000 0.000 0.000 12.000 0.000 C91 N1 #1 C2 #2 H2 2 9 3 5 0 179.996 0.000 0.000 16.000 0.000 C91 C9 #11 C8 #10 H5 2 2 2 5 1 -179.997 0.000 0.317 1.421 -0.870 N9 C3 #4 C4 #5 C10 40 3 2 4 1 -179.998 0.000 0.000 2.500 0.000 N9 C6 #8 C7 #9 H6 40 3 2 5 1 -180.000 0.000 0.000 2.500 0.000 N9 C91 #12 C9 #11 H4 40 2 2 5 0 -180.000 0.000 0.000 12.000 0.000 C10 C4 #5 C5 #6 H8 4 2 2 5 0 0.004 0.000 0.000 12.000 0.000 H6 C7 #9 C8 #10 H5 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000 H5 C8 #10 C9 #11 H4 5 2 2 5 1 0.000 -0.406 -0.406 1.767 0.000 TOTAL TORSION STRAIN ENERGY = -0.1950 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -52.129 29.127 53.941 -24.813 -81.256 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 2.735 2.342 3.690 -1.348 -26.970 3.892 0.069 C4 #5 N1 #1 4.225 -0.061 0.034 -0.095 -3.830 4.015 0.066 C4 #5 C2 #2 3.674 -0.013 0.258 -0.271 3.191 4.095 0.067 C5 #6 C2 #2 4.675 -0.044 0.012 -0.056 0.887 4.095 0.067 C5 #6 N3 #3 3.594 -0.010 0.263 -0.273 -0.949 4.015 0.066 N6 #7 N3 #3 4.132 -0.058 0.023 -0.082 32.596 3.789 0.072 N6 #7 C3 #4 2.828 1.599 2.688 -1.089 -26.099 3.892 0.069 C6 #8 N1 #1 3.690 -0.060 0.136 -0.196 -20.084 3.892 0.069 C6 #8 C2 #2 4.060 -0.067 0.053 -0.120 23.578 3.984 0.068 C6 #8 N3 #3 3.625 -0.051 0.169 -0.219 -21.751 3.892 0.069 C6 #8 C4 #5 2.785 3.201 4.810 -1.609 3.387 4.095 0.067 C7 #9 N1 #1 4.228 -0.061 0.034 -0.095 6.537 4.015 0.066 C7 #9 C3 #4 3.775 -0.042 0.186 -0.227 -4.287 4.095 0.067 C7 #9 C4 #5 4.278 -0.067 0.052 -0.119 -0.826 4.193 0.068 C7 #9 C5 #6 3.667 0.031 0.356 -0.325 -0.191 4.193 0.068 C8 #10 N1 #1 3.687 -0.038 0.193 -0.231 6.208 4.015 0.066 C8 #10 C2 #2 4.700 -0.043 0.011 -0.054 -6.302 4.095 0.067 C8 #10 C3 #4 4.159 -0.066 0.055 -0.121 -5.747 4.095 0.067 C8 #10 C5 #6 4.707 -0.048 0.015 -0.063 -0.220 4.193 0.068 C8 #10 N6 #7 3.591 -0.008 0.267 -0.275 6.372 4.015 0.066 C9 #11 C2 #2 3.493 0.093 0.470 -0.376 -6.337 4.095 0.067 C9 #11 N3 #3 4.061 -0.066 0.057 -0.123 8.009 4.015 0.066 C9 #11 C3 #4 3.594 0.023 0.336 -0.313 -4.978 4.095 0.067 C9 #11 C4 #5 4.806 -0.044 0.011 -0.055 -0.814 4.193 0.068 C9 #11 N6 #7 4.089 -0.065 0.052 -0.118 7.473 4.015 0.066 C9 #11 C6 #8 2.778 3.280 4.914 -1.634 -6.414 4.095 0.067 C91 #12 N3 #3 2.711 3.414 5.084 -1.670 -16.159 4.015 0.066 C91 #12 C4 #5 3.707 0.010 0.312 -0.302 1.426 4.193 0.068 C91 #12 C5 #6 4.070 -0.066 0.099 -0.165 0.459 4.193 0.068 C91 #12 N6 #7 3.635 -0.024 0.230 -0.254 -11.374 4.015 0.066 C91 #12 C7 #9 2.856 3.190 4.803 -1.613 -3.149 4.193 0.068 N9 #13 C2 #2 2.670 3.437 5.144 -1.707 -11.005 3.938 0.070 N9 #13 C5 #6 2.680 4.303 6.260 -1.957 -0.383 4.055 0.068 N9 #13 C8 #10 2.781 2.977 4.523 -1.546 2.639 4.055 0.068 C10 #14 C2 #2 4.282 -0.062 0.035 -0.097 22.671 4.073 0.067 C10 #14 N3 #3 2.906 1.512 2.555 -1.042 -27.406 3.991 0.067 C10 #14 N6 #7 3.736 -0.052 0.154 -0.206 -20.105 3.991 0.067 C10 #14 C6 #8 4.200 -0.065 0.045 -0.110 18.673 4.073 0.067 C10 #14 N9 #13 3.753 -0.050 0.168 -0.218 -6.445 4.032 0.068 N11 #15 N3 #3 3.707 -0.069 0.113 -0.181 32.544 3.841 0.072 N11 #15 C3 #4 3.613 -0.039 0.205 -0.245 -18.395 3.938 0.070 N11 #15 C5 #6 3.478 0.079 0.447 -0.369 -0.826 4.055 0.068 H8 #16 C3 #4 3.407 -0.022 0.062 -0.083 5.247 3.633 0.027 H8 #16 C6 #8 3.242 -0.002 0.113 -0.115 5.511 3.633 0.027 H8 #16 N9 #13 3.768 -0.027 0.014 -0.041 -2.610 3.563 0.030 H8 #16 C10 #14 2.656 0.812 1.288 -0.477 6.795 3.763 0.025 H8 #16 N11 #15 3.463 -0.029 0.043 -0.072 -7.900 3.563 0.030 H6 #17 C5 #6 4.018 -0.022 0.012 -0.034 0.257 3.793 0.025 H6 #17 N6 #7 2.638 0.434 0.815 -0.381 -8.629 3.489 0.031 H6 #17 C9 #11 3.450 -0.011 0.080 -0.091 -1.601 3.793 0.025 H6 #17 C91 #12 3.937 -0.023 0.015 -0.039 3.386 3.793 0.025 H6 #17 N9 #13 3.457 -0.029 0.044 -0.072 -2.130 3.563 0.030 H5 #18 C6 #8 3.425 -0.023 0.058 -0.081 5.221 3.633 0.027 H5 #18 C91 #12 3.395 -0.003 0.098 -0.101 2.939 3.793 0.025 H5 #18 N9 #13 3.865 -0.025 0.010 -0.035 -2.544 3.563 0.030 H5 #18 H6 #17 2.505 0.042 0.173 -0.131 2.193 2.970 0.022 H4 #19 N1 #1 2.574 0.599 1.045 -0.446 -8.841 3.489 0.031 H4 #19 C2 #2 3.862 -0.024 0.012 -0.037 7.652 3.633 0.027 H4 #19 C6 #8 3.864 -0.024 0.012 -0.037 6.180 3.633 0.027 H4 #19 C7 #9 3.397 -0.004 0.097 -0.101 -1.470 3.793 0.025 H4 #19 N9 #13 3.359 -0.025 0.063 -0.087 -2.192 3.563 0.030 H4 #19 H5 #18 2.469 0.060 0.204 -0.143 2.225 2.970 0.022 H2 #20 C3 #4 3.259 -0.005 0.106 -0.111 2.193 3.633 0.027 H2 #20 C91 #12 3.269 0.024 0.153 -0.129 1.220 3.793 0.025 H2 #20 N9 #13 3.773 -0.027 0.014 -0.041 -1.042 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CILBII RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 18 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6 O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6 O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32 O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32 O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45 N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5 H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5 H71 #33 5 H72 #34 5 H73 #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2 O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3 N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC H71 #33 HC H72 #34 HC H73 #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280 C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560 O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271 O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520 O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520 O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031 N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000 O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000 O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000 O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000 N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -46.87953 Bond Stretching 2.26502 Angle Bending 19.08689 Out-of-Plane Bending 0.18050 Stretch-Bend 1.07471 Bond Torsion Rotatable Bonds 4.15349 Ring Bonds 11.50654 Total Torsion 15.66002 Nonbonded vdW Repulsion 86.84667 vdW Attraction -47.64925 Net vdW 39.19742 Electrostatic -124.34409 RMS gradient = 1.99E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.540 1.508 0.032 0.287 4.258 C1 #1 O1 #8 1 6 0 1.424 1.418 0.006 0.015 5.047 C1 #1 O5 #18 1 6 0 1.425 1.418 0.007 0.015 5.047 C1 #1 H1 #26 1 5 0 1.099 1.093 0.006 0.010 4.766 C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.273 4.258 C2 #2 O2 #9 1 6 0 1.431 1.418 0.013 0.062 5.047 C2 #2 H2 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.412 4.258 C3 #3 O3 #12 1 6 0 1.438 1.418 0.020 0.143 5.047 C3 #3 H3 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #4 C5 #5 1 1 0 1.537 1.508 0.029 0.248 4.258 C4 #4 O4 #15 1 6 0 1.432 1.418 0.014 0.069 5.047 C4 #4 H4 #29 1 5 0 1.098 1.093 0.005 0.008 4.766 C5 #5 C6 #6 1 1 0 1.537 1.508 0.029 0.243 4.258 C5 #5 O5 #18 1 6 0 1.433 1.418 0.015 0.075 5.047 C5 #5 H5 #30 1 5 0 1.099 1.093 0.006 0.011 4.766 C6 #6 O6 #19 1 6 0 1.430 1.418 0.012 0.053 5.047 C6 #6 H61 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #32 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 O1 #8 1 6 0 1.422 1.418 0.004 0.006 5.047 C7 #7 H71 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H72 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H73 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 O2 #9 N2 #22 6 45 0 1.417 1.404 0.013 0.055 4.321 O21 #10 N2 #22 32 45 0 1.228 1.233 -0.005 0.014 9.420 O22 #11 N2 #22 32 45 0 1.230 1.233 -0.003 0.008 9.420 O3 #12 N3 #23 6 45 0 1.418 1.404 0.014 0.058 4.321 O31 #13 N3 #23 32 45 0 1.229 1.233 -0.004 0.009 9.420 O32 #14 N3 #23 32 45 0 1.227 1.233 -0.006 0.025 9.420 O4 #15 N4 #24 6 45 0 1.417 1.404 0.013 0.054 4.321 O41 #16 N4 #24 32 45 0 1.229 1.233 -0.004 0.011 9.420 O42 #17 N4 #24 32 45 0 1.227 1.233 -0.006 0.029 9.420 O6 #19 N6 #25 6 45 0 1.415 1.404 0.011 0.035 4.321 O61 #20 N6 #25 32 45 0 1.229 1.233 -0.004 0.012 9.420 O62 #21 N6 #25 32 45 0 1.231 1.233 -0.002 0.002 9.420 TOTAL BOND STRAIN ENERGY = 2.2650 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 107.989 108.133 -0.144 0.000 0.992 C2 C1 #1 O5 1 1 6 0 110.002 108.133 1.869 0.075 0.992 C2 C1 #1 H1 1 1 5 0 110.227 110.549 -0.322 0.001 0.636 O1 C1 #1 O5 6 1 6 0 109.936 111.368 -1.432 0.052 1.156 O1 C1 #1 H1 6 1 5 0 108.423 108.577 -0.154 0.000 0.781 O5 C1 #1 H1 6 1 5 0 110.219 108.577 1.642 0.046 0.781 C1 C2 #2 C3 1 1 1 0 109.253 109.608 -0.355 0.002 0.851 C1 C2 #2 O2 1 1 6 0 108.598 108.133 0.465 0.005 0.992 C1 C2 #2 H2 1 1 5 0 110.456 110.549 -0.093 0.000 0.636 C3 C2 #2 O2 1 1 6 0 108.244 108.133 0.111 0.000 0.992 C3 C2 #2 H2 1 1 5 0 107.080 110.549 -3.469 0.172 0.636 O2 C2 #2 H2 6 1 5 0 113.126 108.577 4.549 0.343 0.781 C2 C3 #3 C4 1 1 1 0 111.041 109.608 1.433 0.038 0.851 C2 C3 #3 O3 1 1 6 0 109.164 108.133 1.031 0.023 0.992 C2 C3 #3 H3 1 1 5 0 110.718 110.549 0.169 0.000 0.636 C4 C3 #3 O3 1 1 6 0 106.339 108.133 -1.794 0.071 0.992 C4 C3 #3 H3 1 1 5 0 107.432 110.549 -3.117 0.138 0.636 O3 C3 #3 H3 6 1 5 0 112.066 108.577 3.489 0.203 0.781 C3 C4 #4 C5 1 1 1 0 109.020 109.608 -0.588 0.006 0.851 C3 C4 #4 O4 1 1 6 0 106.370 108.133 -1.763 0.068 0.992 C3 C4 #4 H4 1 1 5 0 106.571 110.549 -3.978 0.227 0.636 C5 C4 #4 O4 1 1 6 0 110.208 108.133 2.075 0.092 0.992 C5 C4 #4 H4 1 1 5 0 110.438 110.549 -0.111 0.000 0.636 O4 C4 #4 H4 6 1 5 0 113.990 108.577 5.413 0.483 0.781 C4 C5 #5 C6 1 1 1 0 112.999 109.608 3.391 0.209 0.851 C4 C5 #5 O5 1 1 6 0 109.309 108.133 1.176 0.030 0.992 C4 C5 #5 H5 1 1 5 0 110.644 110.549 0.095 0.000 0.636 C6 C5 #5 O5 1 1 6 0 107.357 108.133 -0.776 0.013 0.992 C6 C5 #5 H5 1 1 5 0 107.836 110.549 -2.713 0.105 0.636 O5 C5 #5 H5 6 1 5 0 108.553 108.577 -0.024 0.000 0.781 C5 C6 #6 O6 1 1 6 0 107.552 108.133 -0.581 0.007 0.992 C5 C6 #6 H61 1 1 5 0 110.129 110.549 -0.420 0.002 0.636 C5 C6 #6 H62 1 1 5 0 109.406 110.549 -1.143 0.018 0.636 O6 C6 #6 H61 6 1 5 0 109.074 108.577 0.497 0.004 0.781 O6 C6 #6 H62 6 1 5 0 109.776 108.577 1.199 0.024 0.781 H61 C6 #6 H62 5 1 5 0 110.842 108.836 2.006 0.045 0.516 O1 C7 #7 H71 6 1 5 0 108.197 108.577 -0.380 0.002 0.781 O1 C7 #7 H72 6 1 5 0 110.580 108.577 2.003 0.068 0.781 O1 C7 #7 H73 6 1 5 0 110.853 108.577 2.276 0.087 0.781 H71 C7 #7 H72 5 1 5 0 108.519 108.836 -0.317 0.001 0.516 H71 C7 #7 H73 5 1 5 0 108.396 108.836 -0.440 0.002 0.516 H72 C7 #7 H73 5 1 5 0 110.215 108.836 1.379 0.021 0.516 C1 O1 #8 C7 1 6 1 0 112.638 106.926 5.712 0.822 1.197 C2 O2 #9 N2 1 6 45 0 114.289 105.875 8.414 2.399 1.642 C3 O3 #12 N3 1 6 45 0 114.817 105.875 8.942 2.698 1.642 C4 O4 #15 N4 1 6 45 0 114.690 105.875 8.815 2.625 1.642 C1 O5 #18 C5 1 6 1 0 113.337 106.926 6.411 1.030 1.197 C6 O6 #19 N6 1 6 45 0 112.597 105.875 6.722 1.550 1.642 O2 N2 #22 O21 6 45 32 0 112.401 111.682 0.719 0.020 1.787 O2 N2 #22 O22 6 45 32 0 117.413 111.682 5.731 1.235 1.787 O21 N2 #22 O22 32 45 32 0 130.075 128.036 2.039 0.132 1.467 O3 N3 #23 O31 6 45 32 0 117.207 111.682 5.525 1.150 1.787 O3 N3 #23 O32 6 45 32 0 112.521 111.682 0.839 0.027 1.787 O31 N3 #23 O32 32 45 32 0 130.272 128.036 2.236 0.158 1.467 O4 N4 #24 O41 6 45 32 0 116.933 111.682 5.251 1.041 1.787 O4 N4 #24 O42 6 45 32 0 112.531 111.682 0.849 0.028 1.787 O41 N4 #24 O42 32 45 32 0 130.472 128.036 2.436 0.188 1.467 O6 N6 #25 O61 6 45 32 0 112.709 111.682 1.027 0.041 1.787 O6 N6 #25 O62 6 45 32 0 117.104 111.682 5.422 1.108 1.787 O61 N6 #25 O62 32 45 32 0 130.176 128.036 2.140 0.145 1.467 TOTAL ANGLE STRAIN ENERGY = 19.0869 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 107.989 -0.144 0.032 -0.002 0.173 O1 C1 #1 C2 6 1 1 0 107.989 -0.144 0.006 -0.001 0.417 C2 C1 #1 O5 1 1 6 0 110.002 1.869 0.032 0.026 0.173 O5 C1 #1 C2 6 1 1 0 110.002 1.869 0.007 0.013 0.417 C2 C1 #1 H1 1 1 5 0 110.227 -0.322 0.032 -0.006 0.227 H1 C1 #1 C2 5 1 1 0 110.227 -0.322 0.006 0.000 0.070 O1 C1 #1 O5 6 1 6 0 109.936 -1.432 0.006 -0.007 0.320 O5 C1 #1 O1 6 1 6 0 109.936 -1.432 0.007 -0.007 0.320 O1 C1 #1 H1 6 1 5 0 108.423 -0.154 0.006 -0.001 0.436 H1 C1 #1 O1 5 1 6 0 108.423 -0.154 0.006 0.000 0.013 O5 C1 #1 H1 6 1 5 0 110.219 1.642 0.007 0.012 0.436 H1 C1 #1 O5 5 1 6 0 110.219 1.642 0.006 0.000 0.013 C1 C2 #2 C3 1 1 1 0 109.253 -0.355 0.032 -0.006 0.206 C3 C2 #2 C1 1 1 1 0 109.253 -0.355 0.031 -0.006 0.206 C1 C2 #2 O2 1 1 6 0 108.598 0.465 0.032 0.006 0.173 O2 C2 #2 C1 6 1 1 0 108.598 0.465 0.013 0.006 0.417 C1 C2 #2 H2 1 1 5 0 110.456 -0.093 0.032 -0.002 0.227 H2 C2 #2 C1 5 1 1 0 110.456 -0.093 0.004 0.000 0.070 C3 C2 #2 O2 1 1 6 0 108.244 0.111 0.031 0.001 0.173 O2 C2 #2 C3 6 1 1 0 108.244 0.111 0.013 0.002 0.417 C3 C2 #2 H2 1 1 5 0 107.080 -3.469 0.031 -0.061 0.227 H2 C2 #2 C3 5 1 1 0 107.080 -3.469 0.004 -0.002 0.070 O2 C2 #2 H2 6 1 5 0 113.126 4.549 0.013 0.066 0.436 H2 C2 #2 O2 5 1 6 0 113.126 4.549 0.004 0.001 0.013 C2 C3 #3 C4 1 1 1 0 111.041 1.433 0.031 0.023 0.206 C4 C3 #3 C2 1 1 1 0 111.041 1.433 0.038 0.028 0.206 C2 C3 #3 O3 1 1 6 0 109.164 1.031 0.031 0.014 0.173 O3 C3 #3 C2 6 1 1 0 109.164 1.031 0.020 0.022 0.417 C2 C3 #3 H3 1 1 5 0 110.718 0.169 0.031 0.003 0.227 H3 C3 #3 C2 5 1 1 0 110.718 0.169 0.005 0.000 0.070 C4 C3 #3 O3 1 1 6 0 106.339 -1.794 0.038 -0.030 0.173 O3 C3 #3 C4 6 1 1 0 106.339 -1.794 0.020 -0.038 0.417 C4 C3 #3 H3 1 1 5 0 107.432 -3.117 0.038 -0.068 0.227 H3 C3 #3 C4 5 1 1 0 107.432 -3.117 0.005 -0.003 0.070 O3 C3 #3 H3 6 1 5 0 112.066 3.489 0.020 0.077 0.436 H3 C3 #3 O3 5 1 6 0 112.066 3.489 0.005 0.001 0.013 C3 C4 #4 C5 1 1 1 0 109.020 -0.588 0.038 -0.012 0.206 C5 C4 #4 C3 1 1 1 0 109.020 -0.588 0.029 -0.009 0.206 C3 C4 #4 O4 1 1 6 0 106.370 -1.763 0.038 -0.029 0.173 O4 C4 #4 C3 6 1 1 0 106.370 -1.763 0.014 -0.026 0.417 C3 C4 #4 H4 1 1 5 0 106.571 -3.978 0.038 -0.086 0.227 H4 C4 #4 C3 5 1 1 0 106.571 -3.978 0.005 -0.003 0.070 C5 C4 #4 O4 1 1 6 0 110.208 2.075 0.029 0.026 0.173 O4 C4 #4 C5 6 1 1 0 110.208 2.075 0.014 0.030 0.417 C5 C4 #4 H4 1 1 5 0 110.438 -0.111 0.029 -0.002 0.227 H4 C4 #4 C5 5 1 1 0 110.438 -0.111 0.005 0.000 0.070 O4 C4 #4 H4 6 1 5 0 113.990 5.413 0.014 0.083 0.436 H4 C4 #4 O4 5 1 6 0 113.990 5.413 0.005 0.001 0.013 C4 C5 #5 C6 1 1 1 0 112.999 3.391 0.029 0.051 0.206 C6 C5 #5 C4 1 1 1 0 112.999 3.391 0.029 0.051 0.206 C4 C5 #5 O5 1 1 6 0 109.309 1.176 0.029 0.015 0.173 O5 C5 #5 C4 6 1 1 0 109.309 1.176 0.015 0.018 0.417 C4 C5 #5 H5 1 1 5 0 110.644 0.095 0.029 0.002 0.227 H5 C5 #5 C4 5 1 1 0 110.644 0.095 0.006 0.000 0.070 C6 C5 #5 O5 1 1 6 0 107.357 -0.776 0.029 -0.010 0.173 O5 C5 #5 C6 6 1 1 0 107.357 -0.776 0.015 -0.012 0.417 C6 C5 #5 H5 1 1 5 0 107.836 -2.713 0.029 -0.045 0.227 H5 C5 #5 C6 5 1 1 0 107.836 -2.713 0.006 -0.003 0.070 O5 C5 #5 H5 6 1 5 0 108.553 -0.024 0.015 0.000 0.436 H5 C5 #5 O5 5 1 6 0 108.553 -0.024 0.006 0.000 0.013 C5 C6 #6 O6 1 1 6 0 107.552 -0.581 0.029 -0.007 0.173 O6 C6 #6 C5 6 1 1 0 107.552 -0.581 0.012 -0.007 0.417 C5 C6 #6 H61 1 1 5 0 110.129 -0.420 0.029 -0.007 0.227 H61 C6 #6 C5 5 1 1 0 110.129 -0.420 0.002 0.000 0.070 C5 C6 #6 H62 1 1 5 0 109.406 -1.143 0.029 -0.019 0.227 H62 C6 #6 C5 5 1 1 0 109.406 -1.143 0.004 -0.001 0.070 O6 C6 #6 H61 6 1 5 0 109.074 0.497 0.012 0.007 0.436 H61 C6 #6 O6 5 1 6 0 109.074 0.497 0.002 0.000 0.013 O6 C6 #6 H62 6 1 5 0 109.776 1.199 0.012 0.016 0.436 H62 C6 #6 O6 5 1 6 0 109.776 1.199 0.004 0.000 0.013 H61 C6 #6 H62 5 1 5 0 110.842 2.006 0.002 0.001 0.115 H62 C6 #6 H61 5 1 5 0 110.842 2.006 0.004 0.002 0.115 O1 C7 #7 H71 6 1 5 0 108.197 -0.380 0.004 -0.002 0.436 H71 C7 #7 O1 5 1 6 0 108.197 -0.380 0.000 0.000 0.013 O1 C7 #7 H72 6 1 5 0 110.580 2.003 0.004 0.009 0.436 H72 C7 #7 O1 5 1 6 0 110.580 2.003 0.001 0.000 0.013 O1 C7 #7 H73 6 1 5 0 110.853 2.276 0.004 0.010 0.436 H73 C7 #7 O1 5 1 6 0 110.853 2.276 0.001 0.000 0.013 H71 C7 #7 H72 5 1 5 0 108.519 -0.317 0.000 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.519 -0.317 0.001 0.000 0.115 H71 C7 #7 H73 5 1 5 0 108.396 -0.440 0.000 0.000 0.115 H73 C7 #7 H71 5 1 5 0 108.396 -0.440 0.001 0.000 0.115 H72 C7 #7 H73 5 1 5 0 110.215 1.379 0.001 0.000 0.115 H73 C7 #7 H72 5 1 5 0 110.215 1.379 0.001 0.000 0.115 C1 O1 #8 C7 1 6 1 0 112.638 5.712 0.006 0.028 0.309 C7 O1 #8 C1 1 6 1 0 112.638 5.712 0.004 0.018 0.309 C2 O2 #9 N2 1 6 45 0 114.289 8.414 0.013 0.084 0.300 N2 O2 #9 C2 45 6 1 0 114.289 8.414 0.013 0.085 0.300 C3 O3 #12 N3 1 6 45 0 114.817 8.942 0.020 0.136 0.300 N3 O3 #12 C3 45 6 1 0 114.817 8.942 0.014 0.093 0.300 C4 O4 #15 N4 1 6 45 0 114.690 8.815 0.014 0.093 0.300 N4 O4 #15 C4 45 6 1 0 114.690 8.815 0.013 0.089 0.300 C1 O5 #18 C5 1 6 1 0 113.337 6.411 0.007 0.032 0.309 C5 O5 #18 C1 1 6 1 0 113.337 6.411 0.015 0.073 0.309 C6 O6 #19 N6 1 6 45 0 112.597 6.722 0.012 0.062 0.300 N6 O6 #19 C6 45 6 1 0 112.597 6.722 0.011 0.054 0.300 O2 N2 #22 O21 6 45 32 0 112.401 0.719 0.013 0.007 0.300 O21 N2 #22 O2 32 45 6 0 112.401 0.719 -0.005 -0.002 0.300 O2 N2 #22 O22 6 45 32 0 117.413 5.731 0.013 0.058 0.300 O22 N2 #22 O2 32 45 6 0 117.413 5.731 -0.003 -0.015 0.300 O21 N2 #22 O22 32 45 32 0 130.075 2.039 -0.005 -0.007 0.300 O22 N2 #22 O21 32 45 32 0 130.075 2.039 -0.003 -0.005 0.300 O3 N3 #23 O31 6 45 32 0 117.207 5.525 0.014 0.058 0.300 O31 N3 #23 O3 32 45 6 0 117.207 5.525 -0.004 -0.015 0.300 O3 N3 #23 O32 6 45 32 0 112.521 0.839 0.014 0.009 0.300 O32 N3 #23 O3 32 45 6 0 112.521 0.839 -0.006 -0.004 0.300 O31 N3 #23 O32 32 45 32 0 130.272 2.236 -0.004 -0.006 0.300 O32 N3 #23 O31 32 45 32 0 130.272 2.236 -0.006 -0.010 0.300 O4 N4 #24 O41 6 45 32 0 116.933 5.251 0.013 0.053 0.300 O41 N4 #24 O4 32 45 6 0 116.933 5.251 -0.004 -0.016 0.300 O4 N4 #24 O42 6 45 32 0 112.531 0.849 0.013 0.009 0.300 O42 N4 #24 O4 32 45 6 0 112.531 0.849 -0.006 -0.004 0.300 O41 N4 #24 O42 32 45 32 0 130.472 2.436 -0.004 -0.007 0.300 O42 N4 #24 O41 32 45 32 0 130.472 2.436 -0.006 -0.012 0.300 O6 N6 #25 O61 6 45 32 0 112.709 1.027 0.011 0.008 0.300 O61 N6 #25 O6 32 45 6 0 112.709 1.027 -0.004 -0.003 0.300 O6 N6 #25 O62 6 45 32 0 117.104 5.422 0.011 0.044 0.300 O62 N6 #25 O6 32 45 6 0 117.104 5.422 -0.002 -0.007 0.300 O61 N6 #25 O62 32 45 32 0 130.176 2.140 -0.004 -0.007 0.300 O62 N6 #25 O61 32 45 32 0 130.176 2.140 -0.002 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0747 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N2 O21 O22 #11 6 45 32 32 3.046 0.031 0.150 O2 N2 O22 O21 #10 6 45 32 32 -3.173 0.033 0.150 O21 N2 O22 O2 #9 32 45 32 6 3.681 0.045 0.150 O3 N3 O31 O32 #14 6 45 32 32 0.000 0.000 0.150 O3 N3 O32 O31 #13 6 45 32 32 0.000 0.000 0.150 O31 N3 O32 O3 #12 32 45 32 6 0.000 0.000 0.150 O4 N4 O41 O42 #17 6 45 32 32 -2.390 0.019 0.150 O4 N4 O42 O41 #16 6 45 32 32 2.307 0.018 0.150 O41 N4 O42 O4 #15 32 45 32 6 -2.802 0.026 0.150 O6 N6 O61 O62 #21 6 45 32 32 -0.938 0.003 0.150 O6 N6 O62 O61 #20 6 45 32 32 0.972 0.003 0.150 O61 N6 O62 O6 #19 32 45 32 6 -1.132 0.004 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1805 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.700 0.526 0.103 0.681 0.332 C1 C2 #2 C3 #3 O3 1 1 1 6 0 -169.622 0.086 -0.688 1.757 0.477 C1 C2 #2 C3 #3 H3 1 1 1 5 0 66.553 -0.076 0.639 -0.630 0.264 C1 C2 #2 O2 #9 N2 1 1 6 45 0 95.033 0.126 0.000 0.000 0.200 C1 O1 #8 C7 #7 H71 1 6 1 5 0 -177.759 0.003 0.571 0.319 0.570 C1 O1 #8 C7 #7 H72 1 6 1 5 0 -59.038 0.667 0.571 0.319 0.570 C1 O1 #8 C7 #7 H73 1 6 1 5 0 63.510 0.673 0.571 0.319 0.570 C1 O5 #18 C5 #5 C4 1 6 1 1 0 63.877 0.126 -0.681 0.755 0.755 C1 O5 #18 C5 #5 C6 1 6 1 1 0 -173.218 0.032 -0.681 0.755 0.755 C1 O5 #18 C5 #5 H5 1 6 1 5 0 -56.897 0.669 0.571 0.319 0.570 C2 C1 #1 O1 #8 C7 1 1 6 1 0 173.898 0.026 -0.681 0.755 0.755 C2 C1 #1 O5 #18 C5 1 1 6 1 0 -63.237 0.113 -0.681 0.755 0.755 C2 C3 #3 C4 #4 C5 1 1 1 1 0 53.559 0.532 0.103 0.681 0.332 C2 C3 #3 C4 #4 O4 1 1 1 6 0 172.379 0.047 -0.688 1.757 0.477 C2 C3 #3 C4 #4 H4 1 1 1 5 0 -65.647 -0.066 0.639 -0.630 0.264 C2 C3 #3 O3 #12 N3 1 1 6 45 0 -98.408 0.143 0.000 0.000 0.200 C2 O2 #9 N2 #22 O21 1 6 45 32 0 -166.967 0.316 0.000 6.208 0.000 C2 O2 #9 N2 #22 O22 1 6 45 32 0 16.465 0.499 0.000 6.208 0.000 C3 C2 #2 C1 #1 O1 1 1 1 6 0 175.841 0.014 -0.688 1.757 0.477 C3 C2 #2 C1 #1 O5 1 1 1 6 0 55.860 0.672 -0.688 1.757 0.477 C3 C2 #2 C1 #1 H1 1 1 1 5 0 -65.881 -0.069 0.639 -0.630 0.264 C3 C2 #2 O2 #9 N2 1 1 6 45 0 -146.462 0.118 0.000 0.000 0.200 C3 C4 #4 C5 #5 C6 1 1 1 1 0 -176.574 0.005 0.103 0.681 0.332 C3 C4 #4 C5 #5 O5 1 1 1 6 0 -57.095 0.710 -0.688 1.757 0.477 C3 C4 #4 C5 #5 H5 1 1 1 5 0 62.396 -0.026 0.639 -0.630 0.264 C3 C4 #4 O4 #15 N4 1 1 6 45 0 133.514 0.176 0.000 0.000 0.200 C3 O3 #12 N3 #23 O31 1 6 45 32 0 1.104 0.002 0.000 6.208 0.000 C3 O3 #12 N3 #23 O32 1 6 45 32 0 -178.929 0.002 0.000 6.208 0.000 C4 C3 #3 C2 #2 O2 1 1 1 6 0 -170.788 0.068 -0.688 1.757 0.477 C4 C3 #3 C2 #2 H2 1 1 1 5 0 66.943 -0.080 0.639 -0.630 0.264 C4 C3 #3 O3 #12 N3 1 1 6 45 0 141.726 0.142 0.000 0.000 0.200 C4 C5 #5 C6 #6 O6 1 1 1 6 0 -174.630 0.023 -0.688 1.757 0.477 C4 C5 #5 C6 #6 H61 1 1 1 5 0 -55.881 0.070 0.639 -0.630 0.264 C4 C5 #5 C6 #6 H62 1 1 1 5 0 66.183 -0.072 0.639 -0.630 0.264 C4 O4 #15 N4 #24 O41 1 6 45 32 0 10.239 0.196 0.000 6.208 0.000 C4 O4 #15 N4 #24 O42 1 6 45 32 0 -172.349 0.110 0.000 6.208 0.000 C5 C4 #4 C3 #3 O3 1 1 1 6 0 172.198 0.049 -0.688 1.757 0.477 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -67.645 -0.087 0.639 -0.630 0.264 C5 C4 #4 O4 #15 N4 1 1 6 45 0 -108.447 0.182 0.000 0.000 0.200 C5 C6 #6 O6 #19 N6 1 1 6 45 0 -177.119 0.001 0.000 0.000 0.200 C5 O5 #18 C1 #1 O1 1 6 1 6 0 177.970 0.001 0.229 -0.710 0.722 C5 O5 #18 C1 #1 H1 1 6 1 5 0 58.509 0.667 0.571 0.319 0.570 C6 C5 #5 C4 #4 O4 1 1 1 6 0 67.031 1.027 -0.688 1.757 0.477 C6 C5 #5 C4 #4 H4 1 1 1 5 0 -59.804 0.010 0.639 -0.630 0.264 C6 O6 #19 N6 #25 O61 1 6 45 32 0 178.499 0.004 0.000 6.208 0.000 C6 O6 #19 N6 #25 O62 1 6 45 32 0 -2.554 0.012 0.000 6.208 0.000 C7 O1 #8 C1 #1 O5 1 6 1 6 0 -66.080 -0.414 0.229 -0.710 0.722 C7 O1 #8 C1 #1 H1 1 6 1 5 0 54.472 0.675 0.571 0.319 0.570 O1 C1 #1 C2 #2 O2 6 1 1 6 0 -66.293 1.483 0.408 1.397 0.961 O1 C1 #1 C2 #2 H2 6 1 1 5 0 58.304 0.278 -0.654 1.072 0.279 O2 C2 #2 C1 #1 O5 6 1 1 6 0 173.726 0.044 0.408 1.397 0.961 O2 C2 #2 C1 #1 H1 6 1 1 5 0 51.985 0.149 -0.654 1.072 0.279 O2 C2 #2 C3 #3 O3 6 1 1 6 0 72.290 1.630 0.408 1.397 0.961 O2 C2 #2 C3 #3 H3 6 1 1 5 0 -51.535 0.140 -0.654 1.072 0.279 O3 C3 #3 C2 #2 H2 6 1 1 5 0 -49.979 0.110 -0.654 1.072 0.279 O3 C3 #3 C4 #4 O4 6 1 1 6 0 -68.981 1.547 0.408 1.397 0.961 O3 C3 #3 C4 #4 H4 6 1 1 5 0 52.992 0.169 -0.654 1.072 0.279 O4 C4 #4 C3 #3 H3 6 1 1 5 0 51.176 0.133 -0.654 1.072 0.279 O4 C4 #4 C5 #5 O5 6 1 1 6 0 -173.490 0.047 0.408 1.397 0.961 O4 C4 #4 C5 #5 H5 6 1 1 5 0 -53.998 0.189 -0.654 1.072 0.279 O5 C1 #1 C2 #2 H2 6 1 1 5 0 -61.677 0.349 -0.654 1.072 0.279 O5 C5 #5 C4 #4 H4 6 1 1 5 0 59.675 0.307 -0.654 1.072 0.279 O5 C5 #5 C6 #6 O6 6 1 1 6 0 64.772 1.449 0.408 1.397 0.961 O5 C5 #5 C6 #6 H61 6 1 1 5 0 -176.479 0.006 -0.654 1.072 0.279 O5 C5 #5 C6 #6 H62 6 1 1 5 0 -54.415 0.198 -0.654 1.072 0.279 O6 C6 #6 C5 #5 H5 6 1 1 5 0 -52.021 0.150 -0.654 1.072 0.279 N2 O2 #9 C2 #2 H2 45 6 1 5 0 -27.969 -0.096 0.000 0.000 -0.174 N3 O3 #12 C3 #3 H3 45 6 1 5 0 24.617 -0.111 0.000 0.000 -0.174 N4 O4 #15 C4 #4 H4 45 6 1 5 0 16.379 -0.144 0.000 0.000 -0.174 N6 O6 #19 C6 #6 H61 45 6 1 5 0 63.457 -0.001 0.000 0.000 -0.174 N6 O6 #19 C6 #6 H62 45 6 1 5 0 -58.169 0.000 0.000 0.000 -0.174 H1 C1 #1 C2 #2 H2 5 1 1 5 0 176.582 -0.002 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H3 5 1 1 5 0 -173.804 -0.007 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 1 5 0 173.150 -0.009 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H5 5 1 1 5 0 179.166 0.000 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H61 5 1 1 5 0 66.728 -0.962 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H62 5 1 1 5 0 -171.208 -0.014 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.6600 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -80.993 39.197 86.847 -47.649 -124.344 4.153 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.902 1.322 2.299 -0.977 13.229 3.938 0.068 C5 #5 C2 #2 2.907 1.291 2.256 -0.966 6.602 3.938 0.068 C6 #6 C1 #1 3.702 -0.055 0.148 -0.203 10.409 3.938 0.068 C6 #6 C2 #2 4.325 -0.053 0.020 -0.073 5.950 3.938 0.068 C6 #6 C3 #3 3.905 -0.068 0.076 -0.143 4.938 3.938 0.068 C7 #7 C2 #2 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068 C7 #7 C5 #5 4.151 -0.062 0.034 -0.096 6.197 3.938 0.068 O1 #8 C3 #3 3.749 -0.068 0.073 -0.141 -10.279 3.771 0.068 O1 #8 C4 #4 4.193 -0.051 0.017 -0.068 -12.272 3.771 0.068 O1 #8 C5 #5 3.631 -0.064 0.110 -0.174 -10.610 3.771 0.068 O2 #9 C4 #4 3.777 -0.068 0.067 -0.134 -4.938 3.771 0.068 O2 #9 C5 #5 4.155 -0.053 0.019 -0.072 -5.992 3.771 0.068 O2 #9 C7 #7 4.107 -0.055 0.022 -0.078 -6.061 3.771 0.068 O2 #9 O1 #8 2.852 0.440 1.081 -0.642 13.026 3.558 0.076 O21 #10 C1 #1 4.136 -0.056 0.023 -0.078 -23.100 3.795 0.069 O21 #10 C2 #2 3.464 -0.034 0.216 -0.250 -10.318 3.795 0.069 O21 #10 O1 #8 3.837 -0.066 0.032 -0.098 24.876 3.590 0.076 O22 #11 C1 #1 3.448 -0.029 0.228 -0.258 -27.641 3.795 0.069 O22 #11 C2 #2 2.604 3.018 4.587 -1.569 -13.665 3.795 0.069 O22 #11 C3 #3 3.918 -0.066 0.046 -0.112 -12.186 3.795 0.069 O22 #11 C7 #7 4.390 -0.043 0.010 -0.053 -10.890 3.795 0.069 O22 #11 O1 #8 3.071 0.096 0.516 -0.420 30.979 3.590 0.076 O3 #12 C1 #1 3.766 -0.068 0.069 -0.137 -9.904 3.771 0.068 O3 #12 C5 #5 3.742 -0.068 0.075 -0.143 -4.984 3.771 0.068 O3 #12 O2 #9 2.935 0.252 0.785 -0.532 6.127 3.558 0.076 O3 #12 O22 #11 4.041 -0.054 0.016 -0.070 11.440 3.590 0.076 O31 #13 C2 #2 3.358 0.008 0.315 -0.306 -14.187 3.795 0.069 O31 #13 C3 #3 2.592 3.155 4.768 -1.613 -13.723 3.795 0.069 O31 #13 C4 #4 3.939 -0.065 0.043 -0.108 -12.121 3.795 0.069 O31 #13 O2 #9 2.939 0.294 0.852 -0.558 15.654 3.590 0.076 O32 #14 C2 #2 4.290 -0.048 0.014 -0.062 -11.141 3.795 0.069 O32 #14 C3 #3 3.486 -0.040 0.200 -0.240 -10.254 3.795 0.069 O32 #14 O2 #9 4.160 -0.047 0.011 -0.058 11.115 3.590 0.076 O4 #15 C1 #1 4.158 -0.052 0.019 -0.071 -11.975 3.771 0.068 O4 #15 C2 #2 3.758 -0.068 0.071 -0.139 -4.963 3.771 0.068 O4 #15 C6 #6 3.042 0.348 0.896 -0.548 -6.112 3.771 0.068 O4 #15 O3 #12 2.824 0.519 1.202 -0.683 6.364 3.558 0.076 O4 #15 O31 #13 4.029 -0.054 0.017 -0.071 11.473 3.590 0.076 O41 #16 C3 #3 3.900 -0.067 0.049 -0.115 -12.241 3.795 0.069 O41 #16 C4 #4 2.589 3.196 4.822 -1.626 -13.740 3.795 0.069 O41 #16 C5 #5 3.455 -0.031 0.223 -0.254 -13.794 3.795 0.069 O41 #16 C6 #6 3.231 0.102 0.495 -0.393 -14.736 3.795 0.069 O41 #16 O3 #12 3.942 -0.060 0.023 -0.082 11.722 3.590 0.076 O42 #17 C4 #4 3.475 -0.037 0.208 -0.245 -10.287 3.795 0.069 O5 #18 C3 #3 2.853 0.939 1.766 -0.826 -13.450 3.771 0.068 O5 #18 C7 #7 2.851 0.949 1.779 -0.831 -13.460 3.771 0.068 O5 #18 O2 #9 3.662 -0.074 0.053 -0.126 10.183 3.558 0.076 O5 #18 O3 #12 4.106 -0.048 0.012 -0.060 12.126 3.558 0.076 O5 #18 O4 #15 3.677 -0.073 0.050 -0.123 10.140 3.558 0.076 O6 #19 C1 #1 4.063 -0.057 0.026 -0.083 -12.251 3.771 0.068 O6 #19 C4 #4 3.782 -0.068 0.065 -0.133 -4.932 3.771 0.068 O6 #19 O5 #18 2.807 0.572 1.282 -0.710 13.229 3.558 0.076 O61 #20 C6 #6 3.459 -0.033 0.220 -0.252 -10.333 3.795 0.069 O62 #21 C5 #5 4.057 -0.060 0.029 -0.089 -11.771 3.795 0.069 O62 #21 C6 #6 2.536 3.934 5.789 -1.856 -14.024 3.795 0.069 N2 #22 C1 #1 3.226 0.335 0.885 -0.550 43.895 3.984 0.070 N2 #22 C3 #3 3.631 -0.033 0.223 -0.256 19.533 3.984 0.070 N2 #22 C7 #7 4.297 -0.059 0.026 -0.085 22.051 3.984 0.070 N2 #22 O1 #8 3.036 0.472 1.090 -0.618 -62.132 3.827 0.069 N2 #22 O3 #12 3.888 -0.068 0.056 -0.124 -23.561 3.827 0.069 N2 #22 O31 #13 4.018 -0.065 0.040 -0.106 -43.766 3.850 0.070 N3 #23 C2 #2 3.280 0.241 0.735 -0.494 21.589 3.984 0.070 N3 #23 C4 #4 3.598 -0.022 0.249 -0.271 19.707 3.984 0.070 N3 #23 O2 #9 3.180 0.195 0.653 -0.458 -28.728 3.827 0.069 N3 #23 O4 #15 3.715 -0.067 0.100 -0.167 -24.642 3.827 0.069 N3 #23 N2 #22 4.098 -0.071 0.058 -0.129 85.105 4.028 0.072 N4 #24 C3 #3 3.541 0.001 0.302 -0.301 20.021 3.984 0.070 N4 #24 C5 #5 3.383 0.113 0.517 -0.405 20.944 3.984 0.070 N4 #24 C6 #6 3.439 0.063 0.427 -0.364 27.476 3.984 0.070 N4 #24 O3 #12 3.596 -0.055 0.151 -0.207 -25.451 3.827 0.069 N4 #24 N3 #23 4.535 -0.051 0.015 -0.066 76.989 4.028 0.072 N6 #25 C5 #5 3.690 -0.047 0.183 -0.230 19.223 3.984 0.070 N6 #25 O5 #18 4.081 -0.060 0.030 -0.090 -46.407 3.827 0.069 H1 #26 C3 #3 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H1 #26 C4 #4 3.308 -0.017 0.081 -0.097 0.000 3.599 0.028 H1 #26 C5 #5 2.646 0.563 0.974 -0.411 0.000 3.599 0.028 H1 #26 C7 #7 2.568 0.801 1.298 -0.497 0.000 3.599 0.028 H1 #26 O2 #9 2.612 0.282 0.619 -0.337 0.000 3.325 0.035 H1 #26 N2 #22 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028 H2 #27 C4 #4 2.799 0.263 0.549 -0.287 0.000 3.599 0.028 H2 #27 C5 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H2 #27 O1 #8 2.648 0.226 0.536 -0.309 0.000 3.325 0.035 H2 #27 O22 #11 2.194 2.497 3.584 -1.087 0.000 3.368 0.034 H2 #27 O3 #12 2.561 0.382 0.765 -0.384 0.000 3.325 0.035 H2 #27 O5 #18 2.711 0.147 0.413 -0.266 0.000 3.325 0.035 H2 #27 N2 #22 2.523 1.179 1.799 -0.620 0.000 3.667 0.028 H2 #27 N3 #23 3.611 -0.028 0.034 -0.061 0.000 3.667 0.028 H2 #27 H1 #26 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H3 #28 C1 #1 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H3 #28 C5 #5 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H3 #28 O2 #9 2.609 0.288 0.628 -0.340 0.000 3.325 0.035 H3 #28 O31 #13 2.196 2.475 3.556 -1.081 0.000 3.368 0.034 H3 #28 O4 #15 2.524 0.467 0.887 -0.421 0.000 3.325 0.035 H3 #28 O5 #18 3.291 -0.035 0.040 -0.075 0.000 3.325 0.035 H3 #28 N3 #23 2.508 1.250 1.892 -0.642 0.000 3.667 0.028 H3 #28 N4 #24 3.873 -0.025 0.014 -0.039 0.000 3.667 0.028 H3 #28 H1 #26 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H3 #28 H2 #27 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H4 #29 C1 #1 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H4 #29 C2 #2 2.782 0.288 0.585 -0.298 0.000 3.599 0.028 H4 #29 C6 #6 2.820 0.234 0.507 -0.273 0.000 3.599 0.028 H4 #29 O3 #12 2.528 0.458 0.875 -0.417 0.000 3.325 0.035 H4 #29 O41 #16 2.200 2.436 3.505 -1.069 0.000 3.368 0.034 H4 #29 O42 #17 3.700 -0.027 0.010 -0.037 0.000 3.368 0.034 H4 #29 O5 #18 2.686 0.176 0.458 -0.282 0.000 3.325 0.035 H4 #29 N3 #23 3.913 -0.024 0.012 -0.036 0.000 3.667 0.028 H4 #29 N4 #24 2.508 1.254 1.897 -0.643 0.000 3.667 0.028 H4 #29 H2 #27 2.589 0.012 0.118 -0.106 0.000 2.970 0.022 H4 #29 H3 #28 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H5 #30 C1 #1 2.610 0.664 1.112 -0.448 0.000 3.599 0.028 H5 #30 C2 #2 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028 H5 #30 C3 #3 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H5 #30 O4 #15 2.663 0.205 0.504 -0.298 0.000 3.325 0.035 H5 #30 O6 #19 2.552 0.401 0.794 -0.393 0.000 3.325 0.035 H5 #30 N4 #24 3.819 -0.026 0.016 -0.042 0.000 3.667 0.028 H5 #30 N6 #25 3.910 -0.024 0.012 -0.036 0.000 3.667 0.028 H5 #30 H1 #26 2.388 0.117 0.295 -0.178 0.000 2.970 0.022 H5 #30 H3 #28 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H5 #30 H4 #29 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H61 #31 C4 #4 2.784 0.285 0.581 -0.297 0.000 3.599 0.028 H61 #31 O4 #15 2.710 0.149 0.415 -0.266 0.000 3.325 0.035 H61 #31 O41 #16 2.829 0.075 0.289 -0.214 0.000 3.368 0.034 H61 #31 O42 #17 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034 H61 #31 O5 #18 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H61 #31 O62 #21 2.511 0.579 1.040 -0.461 0.000 3.368 0.034 H61 #31 N4 #24 2.856 0.254 0.534 -0.280 0.000 3.667 0.028 H61 #31 N6 #25 2.647 0.694 1.151 -0.456 0.000 3.667 0.028 H61 #31 H4 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H61 #31 H5 #30 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H62 #32 C4 #4 2.855 0.192 0.444 -0.252 0.000 3.599 0.028 H62 #32 O4 #15 3.523 -0.032 0.017 -0.048 0.000 3.325 0.035 H62 #32 O41 #16 3.052 -0.013 0.118 -0.131 0.000 3.368 0.034 H62 #32 O5 #18 2.592 0.319 0.674 -0.355 0.000 3.325 0.035 H62 #32 O62 #21 2.480 0.678 1.178 -0.499 0.000 3.368 0.034 H62 #32 N4 #24 3.639 -0.028 0.031 -0.058 0.000 3.667 0.028 H62 #32 N6 #25 2.617 0.791 1.282 -0.491 0.000 3.667 0.028 H62 #32 H4 #29 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022 H62 #32 H5 #30 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022 H71 #33 C1 #1 3.299 -0.015 0.084 -0.099 0.000 3.599 0.028 H72 #34 C1 #1 2.634 0.596 1.019 -0.423 0.000 3.599 0.028 H72 #34 O5 #18 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035 H72 #34 H1 #26 2.350 0.154 0.351 -0.197 0.000 2.970 0.022 H73 #35 C1 #1 2.673 0.497 0.882 -0.385 0.000 3.599 0.028 H73 #35 C5 #5 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028 H73 #35 O5 #18 2.565 0.373 0.753 -0.380 0.000 3.325 0.035 H73 #35 H1 #26 2.974 -0.022 0.021 -0.043 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CILDOQ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10 C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1 C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28 H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650 O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800 C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061 C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370 H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.500 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -33.26989 Bond Stretching 1.30046 Angle Bending 9.58703 Out-of-Plane Bending -0.67929 Stretch-Bend 0.48465 Bond Torsion Rotatable Bonds 5.87473 Ring Bonds 0.00000 Total Torsion 5.87473 Nonbonded vdW Repulsion 30.83613 vdW Attraction -18.15533 Net vdW 12.68080 Electrostatic -62.51827 RMS gradient = 3.86E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.019 4.735 O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.054 5.801 O1 #2 H4 #18 6 24 0 0.985 0.981 0.004 0.007 7.403 O2 #3 C3 #11 7 3 0 1.214 1.222 -0.008 0.068 12.950 O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.040 5.801 O3 #4 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403 O4 #5 C6 #14 7 3 0 1.218 1.222 -0.004 0.012 12.950 N1 #6 N2 #7 10 9 0 1.365 1.347 0.018 0.104 4.480 N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.002 5.829 N1 #6 H1 #15 10 28 0 1.016 1.015 0.001 0.000 6.663 N2 #7 C2 #10 9 3 0 1.305 1.290 0.015 0.168 10.077 N3 #8 C1 #9 10 3 0 1.354 1.369 -0.015 0.103 5.829 N3 #8 H2 #16 10 28 0 1.010 1.015 -0.005 0.011 6.663 N3 #8 H3 #17 10 28 0 1.012 1.015 -0.003 0.005 6.663 C2 #10 C3 #11 3 3 1 1.532 1.489 0.043 0.533 4.418 C2 #10 C4 #12 3 1 0 1.507 1.492 0.015 0.067 4.190 C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.070 4.258 C4 #12 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #12 H6 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #13 C6 #14 1 3 0 1.502 1.492 0.010 0.028 4.190 C5 #13 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.3005 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O1 #2 H4 3 6 24 0 108.986 111.948 -2.962 0.114 0.583 C6 O3 #4 H9 3 6 24 0 104.687 111.948 -7.261 0.708 0.583 N2 N1 #6 C1 9 10 3 0 121.646 116.443 5.203 0.671 1.174 N2 N1 #6 H1 9 10 28 0 121.944 114.501 7.443 0.865 0.751 C1 N1 #6 H1 3 10 28 0 116.355 120.277 -3.922 0.199 0.575 N1 N2 #7 C2 10 9 3 0 118.394 109.548 8.846 2.197 1.365 C1 N3 #8 H2 3 10 28 0 117.072 120.277 -3.205 0.132 0.575 C1 N3 #8 H3 3 10 28 0 118.760 120.277 -1.517 0.029 0.575 H2 N3 #8 H3 28 10 28 0 118.425 115.630 2.795 0.073 0.435 S1 C1 #9 N1 16 3 10 0 121.885 123.150 -1.265 0.036 1.005 S1 C1 #9 N3 16 3 10 0 121.816 123.150 -1.334 0.040 1.005 N1 C1 #9 N3 10 3 10 0 116.297 114.923 1.374 0.066 1.612 N2 C2 #10 C3 9 3 3 1 115.713 115.704 0.009 0.000 1.050 N2 C2 #10 C4 9 3 1 0 127.939 119.788 8.151 1.343 0.978 C3 C2 #10 C4 3 3 1 1 116.328 114.612 1.716 0.077 1.214 O1 C3 #11 O2 6 3 7 0 126.064 124.425 1.639 0.067 1.155 O1 C3 #11 C2 6 3 3 1 111.029 103.030 7.999 1.238 0.935 O2 C3 #11 C2 7 3 3 1 122.906 117.024 5.882 0.668 0.919 C2 C4 #12 C5 3 1 1 0 110.014 107.517 2.497 0.104 0.777 C2 C4 #12 H5 3 1 5 0 109.977 108.385 1.592 0.036 0.650 C2 C4 #12 H6 3 1 5 0 109.430 108.385 1.045 0.015 0.650 C5 C4 #12 H5 1 1 5 0 111.567 110.549 1.018 0.014 0.636 C5 C4 #12 H6 1 1 5 0 110.240 110.549 -0.309 0.001 0.636 H5 C4 #12 H6 5 1 5 0 105.511 108.836 -3.325 0.128 0.516 C4 C5 #13 C6 1 1 3 0 111.032 107.517 3.515 0.205 0.777 C4 C5 #13 H7 1 1 5 0 110.631 110.549 0.082 0.000 0.636 C4 C5 #13 H8 1 1 5 0 109.792 110.549 -0.757 0.008 0.636 C6 C5 #13 H7 3 1 5 0 108.137 108.385 -0.248 0.001 0.650 C6 C5 #13 H8 3 1 5 0 108.749 108.385 0.364 0.002 0.650 H7 C5 #13 H8 5 1 5 0 108.430 108.836 -0.406 0.002 0.516 O3 C6 #14 O4 6 3 7 0 121.039 124.425 -3.386 0.297 1.155 O3 C6 #14 C5 6 3 1 0 112.041 109.716 2.325 0.122 1.043 O4 C6 #14 C5 7 3 1 0 126.905 124.410 2.495 0.126 0.938 TOTAL ANGLE STRAIN ENERGY = 9.5870 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O1 #2 H4 3 6 24 0 108.986 -2.962 -0.011 0.018 0.215 H4 O1 #2 C3 24 6 3 0 108.986 -2.962 0.004 -0.002 0.064 C6 O3 #4 H9 3 6 24 0 104.687 -7.261 -0.010 0.038 0.215 H9 O3 #4 C6 24 6 3 0 104.687 -7.261 0.000 0.000 0.064 N2 N1 #6 C1 9 10 3 0 121.646 5.203 0.018 0.072 0.300 C1 N1 #6 N2 3 10 9 0 121.646 5.203 -0.002 -0.008 0.300 N2 N1 #6 H1 9 10 28 0 121.944 7.443 0.018 0.102 0.300 H1 N1 #6 N2 28 10 9 0 121.944 7.443 0.001 0.001 0.100 C1 N1 #6 H1 3 10 28 0 116.355 -3.922 -0.002 0.003 0.137 H1 N1 #6 C1 28 10 3 0 116.355 -3.922 0.001 -0.001 0.066 N1 N2 #7 C2 10 9 3 0 118.394 8.846 0.018 0.122 0.300 C2 N2 #7 N1 3 9 10 0 118.394 8.846 0.015 0.103 0.300 C1 N3 #8 H2 3 10 28 0 117.072 -3.205 -0.015 0.017 0.137 H2 N3 #8 C1 28 10 3 0 117.072 -3.205 -0.005 0.003 0.066 C1 N3 #8 H3 3 10 28 0 118.760 -1.517 -0.015 0.008 0.137 H3 N3 #8 C1 28 10 3 0 118.760 -1.517 -0.003 0.001 0.066 H2 N3 #8 H3 28 10 28 0 118.425 2.795 -0.005 -0.003 0.081 H3 N3 #8 H2 28 10 28 0 118.425 2.795 -0.003 -0.002 0.081 S1 C1 #9 N1 16 3 10 0 121.885 -1.265 -0.007 0.012 0.500 N1 C1 #9 S1 10 3 16 0 121.885 -1.265 -0.002 0.002 0.300 S1 C1 #9 N3 16 3 10 0 121.816 -1.334 -0.007 0.012 0.500 N3 C1 #9 S1 10 3 16 0 121.816 -1.334 -0.015 0.015 0.300 N1 C1 #9 N3 10 3 10 0 116.297 1.374 -0.002 -0.008 1.050 N3 C1 #9 N1 10 3 10 0 116.297 1.374 -0.015 -0.056 1.050 N2 C2 #10 C3 9 3 3 1 115.713 0.009 0.015 0.000 0.300 C3 C2 #10 N2 3 3 9 1 115.713 0.009 0.043 0.000 0.300 N2 C2 #10 C4 9 3 1 0 127.939 8.151 0.015 0.095 0.300 C4 C2 #10 N2 1 3 9 0 127.939 8.151 0.015 0.093 0.300 C3 C2 #10 C4 3 3 1 2 116.328 1.716 0.043 0.027 0.145 C4 C2 #10 C3 1 3 3 2 116.328 1.716 0.015 0.020 0.303 O1 C3 #11 O2 6 3 7 0 126.064 1.639 -0.011 -0.023 0.494 O2 C3 #11 O1 7 3 6 0 126.064 1.639 -0.008 -0.020 0.578 O1 C3 #11 C2 6 3 3 1 111.029 7.999 -0.011 -0.151 0.668 C2 C3 #11 O1 3 3 6 1 111.029 7.999 0.043 0.057 0.066 O2 C3 #11 C2 7 3 3 1 122.906 5.882 -0.008 -0.109 0.866 C2 C3 #11 O2 3 3 7 1 122.906 5.882 0.043 -0.059 -0.093 C2 C4 #12 C5 3 1 1 0 110.014 2.497 0.015 0.009 0.092 C5 C4 #12 C2 1 1 3 0 110.014 2.497 0.015 0.020 0.211 C2 C4 #12 H5 3 1 5 0 109.977 1.592 0.015 0.009 0.157 H5 C4 #12 C2 5 1 3 0 109.977 1.592 0.002 0.001 0.115 C2 C4 #12 H6 3 1 5 0 109.430 1.045 0.015 0.006 0.157 H6 C4 #12 C2 5 1 3 0 109.430 1.045 0.003 0.001 0.115 C5 C4 #12 H5 1 1 5 0 111.567 1.018 0.015 0.009 0.227 H5 C4 #12 C5 5 1 1 0 111.567 1.018 0.002 0.000 0.070 C5 C4 #12 H6 1 1 5 0 110.240 -0.309 0.015 -0.003 0.227 H6 C4 #12 C5 5 1 1 0 110.240 -0.309 0.003 0.000 0.070 H5 C4 #12 H6 5 1 5 0 105.511 -3.325 0.002 -0.001 0.115 H6 C4 #12 H5 5 1 5 0 105.511 -3.325 0.003 -0.003 0.115 C4 C5 #13 C6 1 1 3 0 111.032 3.515 0.015 0.029 0.211 C6 C5 #13 C4 3 1 1 0 111.032 3.515 0.010 0.008 0.092 C4 C5 #13 H7 1 1 5 0 110.631 0.082 0.015 0.001 0.227 H7 C5 #13 C4 5 1 1 0 110.631 0.082 0.003 0.000 0.070 C4 C5 #13 H8 1 1 5 0 109.792 -0.757 0.015 -0.007 0.227 H8 C5 #13 C4 5 1 1 0 109.792 -0.757 0.003 0.000 0.070 C6 C5 #13 H7 3 1 5 0 108.137 -0.248 0.010 -0.001 0.157 H7 C5 #13 C6 5 1 3 0 108.137 -0.248 0.003 0.000 0.115 C6 C5 #13 H8 3 1 5 0 108.749 0.364 0.010 0.001 0.157 H8 C5 #13 C6 5 1 3 0 108.749 0.364 0.003 0.000 0.115 H7 C5 #13 H8 5 1 5 0 108.430 -0.406 0.003 0.000 0.115 H8 C5 #13 H7 5 1 5 0 108.430 -0.406 0.003 0.000 0.115 O3 C6 #14 O4 6 3 7 0 121.039 -3.386 -0.010 0.041 0.494 O4 C6 #14 O3 7 3 6 0 121.039 -3.386 -0.004 0.017 0.578 O3 C6 #14 C5 6 3 1 0 112.041 2.325 -0.010 -0.041 0.732 C5 C6 #14 O3 1 3 6 0 112.041 2.325 0.010 0.019 0.338 O4 C6 #14 C5 7 3 1 0 126.905 2.495 -0.004 -0.019 0.856 C5 C6 #14 O4 1 3 7 0 126.905 2.495 0.010 0.009 0.154 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4846 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #15 9 10 3 28 -2.394 -0.003 -0.020 N2 N1 H1 C1 #9 9 10 28 3 2.402 -0.003 -0.020 C1 N1 H1 N2 #7 3 10 28 9 -2.274 -0.002 -0.020 C1 N3 H2 H3 #17 3 10 28 28 23.526 -0.231 -0.019 C1 N3 H3 H2 #16 3 10 28 28 -23.919 -0.238 -0.019 H2 N3 H3 C1 #9 28 10 28 3 23.838 -0.237 -0.019 S1 C1 N1 N3 #8 16 3 10 10 -0.453 0.001 0.130 S1 C1 N3 N1 #6 16 3 10 10 0.452 0.001 0.130 N1 C1 N3 S1 #1 10 3 10 16 -0.429 0.001 0.130 N2 C2 C3 C4 #12 9 3 3 1 -1.354 0.005 0.130 N2 C2 C4 C3 #11 9 3 1 3 1.547 0.007 0.130 C3 C2 C4 N2 #7 3 3 1 9 -1.361 0.005 0.130 O1 C3 O2 C2 #10 6 3 7 3 0.095 0.000 0.127 O1 C3 C2 O2 #3 6 3 3 7 -0.083 0.000 0.127 O2 C3 C2 O1 #2 7 3 3 6 0.092 0.000 0.127 O3 C6 O4 C5 #13 6 3 7 1 -1.248 0.005 0.141 O3 C6 C5 O4 #5 6 3 1 7 1.154 0.004 0.141 O4 C6 C5 O3 #4 7 3 1 6 -1.338 0.006 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6793 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 N1 #6 N2 16 3 10 9 0 177.619 0.010 0.000 6.000 0.000 S1 C1 #9 N1 #6 H1 16 3 10 28 0 0.290 0.000 0.000 6.000 0.000 S1 C1 #9 N3 #8 H2 16 3 10 28 0 162.288 0.555 0.000 6.000 0.000 S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.375 0.159 0.000 6.000 0.000 O1 C3 #11 C2 #10 N2 6 3 3 9 1 -14.904 0.040 0.000 0.600 0.000 O1 C3 #11 C2 #10 C4 6 3 3 1 1 166.607 0.008 -0.081 -0.125 0.132 O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.107 0.007 1.662 6.152 -0.058 O2 C3 #11 C2 #10 N2 7 3 3 9 1 165.195 0.039 0.000 0.600 0.000 O2 C3 #11 C2 #10 C4 7 3 3 1 1 -13.294 1.109 1.053 1.327 0.000 O3 C6 #14 C5 #13 C4 6 3 1 1 0 171.090 0.002 -0.117 -0.333 0.202 O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.365 -0.519 0.000 -0.624 0.330 O3 C6 #14 C5 #13 H8 6 3 1 5 0 50.185 -0.347 0.000 -0.624 0.330 O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.177 1.606 1.662 6.152 -0.058 O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.353 1.124 0.825 0.139 0.325 O4 C6 #14 C5 #13 H7 7 3 1 5 0 111.192 -0.721 0.659 -1.407 0.308 O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.258 -0.401 0.659 -1.407 0.308 N1 N2 #7 C2 #10 C3 10 9 3 3 0 179.760 0.000 0.000 16.000 0.000 N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.957 0.019 0.000 16.000 0.000 N1 C1 #9 N3 #8 H2 10 3 10 28 0 -18.216 1.361 0.000 3.495 1.291 N1 C1 #9 N3 #8 H3 10 3 10 28 0 -171.130 0.151 0.000 3.495 1.291 N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.877 0.006 0.000 6.000 0.000 N2 C2 #10 C4 #12 C5 9 3 1 1 0 -86.603 0.522 0.000 0.400 0.300 N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.673 0.241 0.000 0.400 0.300 N2 C2 #10 C4 #12 H6 9 3 1 5 0 152.137 0.221 0.000 0.400 0.300 N3 C1 #9 N1 #6 H1 10 3 10 28 0 -179.205 0.001 0.000 3.495 1.291 C1 N1 #6 N2 #7 C2 3 10 9 3 0 177.658 0.010 0.000 6.000 0.000 C2 N2 #7 N1 #6 H1 3 9 10 28 0 -5.163 0.049 0.000 6.000 0.000 C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.995 1.761 1.663 4.073 0.094 C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.615 -0.022 0.443 0.000 -1.140 C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.540 -0.164 -0.256 0.058 0.000 C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.097 -0.134 -0.256 0.058 0.000 C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.671 0.690 0.000 0.500 0.350 C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.054 0.280 0.000 0.000 0.446 C3 C2 #10 C4 #12 H6 3 3 1 5 2 -29.589 0.228 0.000 0.000 0.446 C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.830 0.000 -1.166 5.078 -0.545 C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.275 -0.170 -0.256 0.058 0.000 C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.612 -0.136 -0.256 0.058 0.000 H5 C4 #12 C5 #13 H7 5 1 1 5 0 -67.799 -0.980 0.284 -1.386 0.314 H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.564 -0.010 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.314 -0.004 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.677 -0.719 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.8747 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.963 12.681 30.836 -18.155 -62.518 5.875 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 O1 #2 3.957 -0.064 0.035 -0.099 19.824 3.742 0.071 N2 #7 S1 #1 3.919 -0.040 0.395 -0.435 12.210 4.330 0.114 N2 #7 O1 #2 2.601 2.329 3.702 -1.373 31.270 3.682 0.073 N2 #7 O2 #3 3.513 -0.067 0.118 -0.186 20.399 3.655 0.072 N3 #8 N2 #7 2.684 2.596 4.052 -1.456 37.318 3.841 0.072 C2 #10 S1 #1 4.939 -0.085 0.026 -0.110 -9.839 4.387 0.120 C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.912 3.776 0.066 C2 #10 N3 #8 3.987 -0.069 0.059 -0.128 -25.596 3.938 0.070 C2 #10 C1 #9 3.557 -0.006 0.278 -0.284 13.431 3.984 0.068 C3 #11 N1 #6 3.677 -0.053 0.165 -0.218 -17.704 3.938 0.070 C4 #12 S1 #1 5.273 -0.059 0.010 -0.069 -1.446 4.372 0.118 C4 #12 O1 #2 3.727 -0.068 0.079 -0.147 -2.615 3.771 0.068 C4 #12 O2 #3 2.891 0.699 1.413 -0.714 -2.944 3.747 0.067 C4 #12 O3 #4 3.688 -0.067 0.090 -0.157 -2.642 3.771 0.068 C4 #12 O4 #5 2.824 0.971 1.802 -0.831 -3.013 3.747 0.067 C4 #12 N1 #6 2.882 1.379 2.392 -1.013 -1.907 3.914 0.070 C4 #12 C1 #9 4.246 -0.058 0.028 -0.086 2.358 3.961 0.068 C5 #13 O2 #3 3.445 -0.039 0.191 -0.230 -3.303 3.747 0.067 C5 #13 N1 #6 3.492 -0.005 0.289 -0.294 -2.105 3.914 0.070 C5 #13 N2 #7 3.309 0.087 0.469 -0.382 -2.316 3.867 0.069 C5 #13 C3 #11 3.373 0.100 0.485 -0.385 3.195 3.961 0.068 C6 #14 N1 #6 4.556 -0.043 0.010 -0.053 -17.484 3.938 0.070 C6 #14 C2 #10 3.817 -0.063 0.117 -0.179 16.511 3.984 0.068 H1 #15 S1 #1 2.739 -0.023 0.060 -0.083 -12.556 2.912 0.028 H1 #15 C2 #10 2.541 0.353 0.708 -0.355 13.834 3.299 0.033 H1 #15 C4 #12 2.547 0.311 0.650 -0.338 2.886 3.276 0.033 H1 #15 C5 #13 3.101 -0.028 0.066 -0.095 2.379 3.276 0.033 H2 #16 N1 #6 2.463 -0.015 0.035 -0.049 -13.493 2.602 0.017 H2 #16 N2 #7 2.304 -0.004 0.066 -0.070 -26.724 2.561 0.018 H2 #16 C2 #10 3.553 -0.028 0.012 -0.040 13.264 3.299 0.033 H3 #17 S1 #1 2.770 -0.025 0.052 -0.077 -12.418 2.912 0.028 H4 #18 N2 #7 1.993 0.163 0.343 -0.179 -41.605 2.561 0.018 H4 #18 C2 #10 2.270 1.392 2.123 -0.732 20.884 3.299 0.033 H5 #19 O4 #5 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H5 #19 N1 #6 2.647 0.523 0.930 -0.407 0.000 3.563 0.030 H5 #19 N2 #7 2.761 0.223 0.507 -0.285 0.000 3.489 0.031 H5 #19 C3 #11 3.437 -0.023 0.055 -0.079 0.000 3.633 0.027 H5 #19 C6 #14 2.707 0.465 0.834 -0.368 0.000 3.633 0.027 H5 #19 H1 #15 2.017 0.523 0.868 -0.346 0.000 2.792 0.021 H6 #20 O2 #3 2.577 0.290 0.636 -0.346 0.000 3.280 0.036 H6 #20 O4 #5 2.906 0.003 0.163 -0.159 0.000 3.280 0.036 H6 #20 N1 #6 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H6 #20 N2 #7 3.341 -0.029 0.054 -0.083 0.000 3.489 0.031 H6 #20 C3 #11 2.644 0.622 1.051 -0.428 0.000 3.633 0.027 H6 #20 C6 #14 2.784 0.320 0.628 -0.308 0.000 3.633 0.027 H7 #21 O3 #4 2.674 0.191 0.481 -0.290 0.000 3.325 0.035 H7 #21 O4 #5 3.065 -0.028 0.085 -0.113 0.000 3.280 0.036 H7 #21 N1 #6 3.025 0.048 0.220 -0.172 0.000 3.563 0.030 H7 #21 N2 #7 3.093 0.002 0.139 -0.137 0.000 3.489 0.031 H7 #21 C2 #10 2.693 0.497 0.878 -0.381 0.000 3.633 0.027 H7 #21 C3 #11 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027 H7 #21 H1 #15 2.699 -0.020 0.032 -0.053 0.000 2.792 0.021 H7 #21 H5 #19 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H7 #21 H6 #20 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #22 O2 #3 2.939 -0.006 0.142 -0.148 0.000 3.280 0.036 H8 #22 O3 #4 2.557 0.389 0.776 -0.387 0.000 3.325 0.035 H8 #22 O4 #5 3.169 -0.035 0.056 -0.091 0.000 3.280 0.036 H8 #22 N2 #7 3.721 -0.027 0.014 -0.041 0.000 3.489 0.031 H8 #22 C2 #10 2.765 0.350 0.672 -0.322 0.000 3.633 0.027 H8 #22 C3 #11 3.155 0.019 0.156 -0.137 0.000 3.633 0.027 H8 #22 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #22 H6 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H9 #23 O4 #5 2.224 -0.009 0.061 -0.070 -31.208 2.443 0.019 H9 #23 C5 #13 3.183 -0.032 0.048 -0.080 2.349 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CILWUP11 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37 C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5 H3 #9 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC H3 #9 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150 C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150 H3 #9 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000 C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.68501 Bond Stretching 2.82927 Angle Bending 3.93983 Out-of-Plane Bending 0.00000 Stretch-Bend -2.42929 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 16.85946 vdW Attraction -6.11249 Net vdW 10.74697 Electrostatic -14.40176 RMS gradient = 1.89E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 38 38 0 1.310 1.246 0.064 1.309 5.002 N1 #1 C3 #5 38 37 0 1.346 1.333 0.013 0.066 5.737 N2 #2 N3 #3 38 38 0 1.310 1.246 0.064 1.310 5.002 N3 #3 C1 #6 38 37 0 1.346 1.333 0.013 0.066 5.737 C2 #4 C3 #5 37 37 0 1.365 1.374 -0.009 0.034 5.573 C2 #4 C1 #6 37 37 0 1.365 1.374 -0.009 0.035 5.573 C2 #4 H2 #8 37 5 0 1.079 1.084 -0.005 0.009 5.306 C3 #5 H3 #9 37 5 0 1.084 1.084 0.000 0.000 5.306 C1 #6 H1 #7 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 2.8293 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 38 38 37 0 118.992 112.016 6.976 1.308 1.289 N1 N2 #2 N3 38 38 38 0 121.989 118.516 3.473 0.347 1.343 N2 N3 #3 C1 38 38 37 0 118.991 112.016 6.975 1.308 1.289 C3 C2 #4 C1 37 37 37 0 114.149 119.977 -5.828 0.518 0.669 C3 C2 #4 H2 37 37 5 0 122.926 120.571 2.355 0.067 0.563 C1 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563 N1 C3 #5 C2 38 37 37 0 122.939 126.139 -3.200 0.137 0.596 N1 C3 #5 H3 38 37 5 0 115.140 115.588 -0.448 0.003 0.693 C2 C3 #5 H3 37 37 5 0 121.921 120.571 1.350 0.022 0.563 N3 C1 #6 C2 38 37 37 0 122.940 126.139 -3.199 0.137 0.596 N3 C1 #6 H1 38 37 5 0 115.138 115.588 -0.450 0.003 0.693 C2 C1 #6 H1 37 37 5 0 121.923 120.571 1.352 0.022 0.563 TOTAL ANGLE STRAIN ENERGY = 3.9398 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 38 38 37 0 118.992 6.976 0.064 -1.272 -1.130 C3 N1 #1 N2 37 38 38 0 118.992 6.976 0.013 -0.037 -0.164 N1 N2 #2 N3 38 38 38 0 121.989 3.473 0.064 0.168 0.300 N3 N2 #2 N1 38 38 38 0 121.989 3.473 0.064 0.168 0.300 N2 N3 #3 C1 38 38 37 0 118.991 6.975 0.064 -1.272 -1.130 C1 N3 #3 N2 37 38 38 0 118.991 6.975 0.013 -0.037 -0.164 C3 C2 #4 C1 37 37 37 0 114.149 -5.828 -0.009 -0.055 -0.411 C1 C2 #4 C3 37 37 37 0 114.149 -5.828 -0.009 -0.055 -0.411 C3 C2 #4 H2 37 37 5 0 122.926 2.355 -0.009 -0.014 0.250 H2 C2 #4 C3 5 37 37 0 122.926 2.355 -0.005 -0.008 0.279 C1 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250 H2 C2 #4 C1 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279 N1 C3 #5 C2 38 37 37 0 122.939 -3.200 0.013 0.048 -0.466 C2 C3 #5 N1 37 37 38 0 122.939 -3.200 -0.009 -0.031 -0.424 N1 C3 #5 H3 38 37 5 0 115.140 -0.448 0.013 -0.006 0.389 H3 C3 #5 N1 5 37 38 0 115.140 -0.448 0.000 0.000 0.267 C2 C3 #5 H3 37 37 5 0 121.921 1.350 -0.009 -0.008 0.250 H3 C3 #5 C2 5 37 37 0 121.921 1.350 0.000 0.000 0.279 N3 C1 #6 C2 38 37 37 0 122.940 -3.199 0.013 0.048 -0.466 C2 C1 #6 N3 37 37 38 0 122.940 -3.199 -0.009 -0.031 -0.424 N3 C1 #6 H1 38 37 5 0 115.138 -0.450 0.013 -0.006 0.389 H1 C1 #6 N3 5 37 38 0 115.138 -0.450 0.000 0.000 0.267 C2 C1 #6 H1 37 37 5 0 121.923 1.352 -0.009 -0.008 0.250 H1 C1 #6 C2 5 37 37 0 121.923 1.352 0.000 0.000 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4293 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 C1 H2 #8 37 37 37 5 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015 N1 C3 C2 H3 #9 38 37 37 5 0.000 0.000 0.046 N1 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046 C2 C3 H3 N1 #1 37 37 5 38 0.000 0.000 0.046 N3 C1 C2 H1 #7 38 37 37 5 0.000 0.000 0.046 N3 C1 H1 C2 #4 38 37 5 37 0.000 0.000 0.046 C2 C1 H1 N3 #3 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 38 38 38 37 0 0.000 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 C1 38 37 37 37 0 0.000 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 H2 38 37 37 5 0 179.999 0.000 0.000 7.000 0.000 N2 N1 #1 C3 #5 C2 38 38 37 37 0 0.000 0.000 0.000 7.000 0.000 N2 N1 #1 C3 #5 H3 38 38 37 5 0 179.999 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #6 C2 38 38 37 37 0 0.000 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #6 H1 38 38 37 5 0 180.000 0.000 0.000 7.000 0.000 N3 N2 #2 N1 #1 C3 38 38 38 37 0 0.000 0.000 0.000 7.000 0.000 N3 C1 #6 C2 #4 C3 38 37 37 37 0 0.000 0.000 0.000 7.000 0.000 N3 C1 #6 C2 #4 H2 38 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #6 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H1 C1 #6 C2 #4 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.655 10.747 16.859 -6.112 -14.402 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N2 #2 2.723 3.059 4.609 -1.550 0.000 3.995 0.065 C3 #5 N3 #3 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065 C1 #6 N1 #1 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065 H1 #7 N1 #1 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032 H1 #7 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032 H1 #7 C3 #5 3.305 0.014 0.135 -0.121 1.782 3.793 0.025 H2 #8 N1 #1 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032 H2 #8 N3 #3 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032 H2 #8 H1 #7 2.525 0.034 0.158 -0.124 2.177 2.970 0.022 H3 #9 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032 H3 #9 N3 #3 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032 H3 #9 C1 #6 3.305 0.014 0.135 -0.121 1.782 3.793 0.025 H3 #9 H2 #8 2.525 0.034 0.158 -0.124 2.177 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIMRUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6 N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3 C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200 C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720 C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100 H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.87555 Bond Stretching 3.33912 Angle Bending 4.32390 Out-of-Plane Bending -0.85361 Stretch-Bend -0.42321 Bond Torsion Rotatable Bonds 5.58412 Ring Bonds 4.98963 Total Torsion 10.57375 Nonbonded vdW Repulsion 54.19972 vdW Attraction -29.49804 Net vdW 24.70168 Electrostatic -1.78608 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C2 #7 12 22 0 1.742 1.750 -0.008 0.014 3.056 O1 #2 C4 #9 7 3 0 1.225 1.222 0.003 0.009 12.950 O2 #3 C11 #16 7 3 0 1.223 1.222 0.001 0.001 12.950 O3 #4 C11 #16 6 3 0 1.366 1.355 0.011 0.046 5.801 O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.030 5.047 N1 #5 C1 #6 10 22 0 1.462 1.418 0.044 0.640 4.970 N1 #5 C4 #9 10 3 0 1.382 1.369 0.013 0.072 5.829 N1 #5 H4 #21 10 28 0 1.014 1.015 -0.001 0.000 6.663 C1 #6 C2 #7 22 22 0 1.521 1.499 0.022 0.138 3.969 C1 #6 C3 #8 22 22 0 1.524 1.499 0.025 0.174 3.969 C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.587 4.593 C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.021 3.969 C2 #7 H3 #20 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #8 H1 #18 22 5 0 1.083 1.082 0.001 0.001 5.191 C3 #8 H2 #19 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #9 C5 #10 3 37 1 1.489 1.457 0.032 0.310 4.488 C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.269 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573 C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.181 5.573 C6 #11 H5 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #12 C8 #13 37 37 0 1.394 1.374 0.020 0.158 5.573 C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.169 5.573 C8 #13 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.204 5.573 C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.002 5.306 C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H11 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.3391 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C11 O3 #4 C12 3 6 1 0 113.365 108.055 5.310 0.549 0.923 C1 N1 #5 C4 22 10 3 0 120.681 120.929 -0.248 0.001 0.975 C1 N1 #5 H4 22 10 28 0 115.297 119.583 -4.286 0.251 0.605 C4 N1 #5 H4 3 10 28 0 117.212 120.277 -3.065 0.121 0.575 N1 C1 #6 C2 10 22 22 0 116.842 121.411 -4.569 0.433 0.916 N1 C1 #6 C3 10 22 22 0 118.977 121.411 -2.434 0.121 0.916 N1 C1 #6 C11 10 22 3 0 114.976 117.750 -2.774 0.170 0.987 C2 C1 #6 C3 22 22 22 3 58.596 60.000 -1.404 0.007 0.171 C2 C1 #6 C11 22 22 3 0 117.834 119.252 -1.418 0.038 0.861 C3 C1 #6 C11 22 22 3 0 118.090 119.252 -1.162 0.026 0.861 CL1 C2 #7 C1 12 22 22 0 122.029 117.971 4.058 0.324 0.925 CL1 C2 #7 C3 12 22 22 0 119.844 117.971 1.873 0.070 0.925 CL1 C2 #7 H3 12 22 5 0 110.083 109.865 0.218 0.001 0.620 C1 C2 #7 C3 22 22 22 3 60.796 60.000 0.796 0.002 0.171 C1 C2 #7 H3 22 22 5 0 118.682 117.875 0.807 0.008 0.583 C3 C2 #7 H3 22 22 5 0 117.809 117.875 -0.066 0.000 0.583 C1 C3 #8 C2 22 22 22 3 60.608 60.000 0.608 0.001 0.171 C1 C3 #8 H1 22 22 5 0 117.820 117.875 -0.055 0.000 0.583 C1 C3 #8 H2 22 22 5 0 117.919 117.875 0.044 0.000 0.583 C2 C3 #8 H1 22 22 5 0 118.450 117.875 0.575 0.004 0.583 C2 C3 #8 H2 22 22 5 0 119.073 117.875 1.198 0.018 0.583 H1 C3 #8 H2 5 22 5 0 113.328 114.938 -1.610 0.014 0.242 O1 C4 #9 N1 7 3 10 0 123.554 127.152 -3.598 0.264 0.907 O1 C4 #9 C5 7 3 37 1 120.293 119.968 0.325 0.002 0.734 N1 C4 #9 C5 10 3 37 1 116.130 112.495 3.635 0.311 1.101 C4 C5 #10 C6 3 37 37 1 118.308 114.475 3.833 0.250 0.798 C4 C5 #10 C10 3 37 37 1 122.050 114.475 7.575 0.951 0.798 C6 C5 #10 C10 37 37 37 0 119.633 119.977 -0.344 0.002 0.669 C5 C6 #11 C7 37 37 37 0 120.194 119.977 0.217 0.001 0.669 C5 C6 #11 H5 37 37 5 0 120.192 120.571 -0.379 0.002 0.563 C7 C6 #11 H5 37 37 5 0 119.614 120.571 -0.957 0.011 0.563 C6 C7 #12 C8 37 37 37 0 119.978 119.977 0.001 0.000 0.669 C6 C7 #12 H6 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 C8 C7 #12 H6 37 37 5 0 120.110 120.571 -0.461 0.003 0.563 C7 C8 #13 C9 37 37 37 0 120.112 119.977 0.135 0.000 0.669 C7 C8 #13 H7 37 37 5 0 119.881 120.571 -0.690 0.006 0.563 C9 C8 #13 H7 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C8 C9 #14 C10 37 37 37 0 120.125 119.977 0.148 0.000 0.669 C8 C9 #14 H8 37 37 5 0 119.791 120.571 -0.780 0.008 0.563 C10 C9 #14 H8 37 37 5 0 120.081 120.571 -0.490 0.003 0.563 C5 C10 #15 C9 37 37 37 0 119.946 119.977 -0.031 0.000 0.669 C5 C10 #15 H9 37 37 5 0 121.360 120.571 0.789 0.008 0.563 C9 C10 #15 H9 37 37 5 0 118.671 120.571 -1.900 0.045 0.563 O2 C11 #16 O3 7 3 6 0 125.706 124.425 1.281 0.041 1.155 O2 C11 #16 C1 7 3 22 0 123.473 121.851 1.622 0.062 1.093 O3 C11 #16 C1 6 3 22 0 110.817 110.826 -0.009 0.000 1.276 O3 C12 #17 H10 6 1 5 0 110.544 108.577 1.967 0.065 0.781 O3 C12 #17 H11 6 1 5 0 108.032 108.577 -0.545 0.005 0.781 O3 C12 #17 H12 6 1 5 0 110.550 108.577 1.973 0.066 0.781 H10 C12 #17 H11 5 1 5 0 108.399 108.836 -0.437 0.002 0.516 H10 C12 #17 H12 5 1 5 0 110.824 108.836 1.988 0.044 0.516 H11 C12 #17 H12 5 1 5 0 108.396 108.836 -0.440 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 4.3239 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C11 O3 #4 C12 3 6 1 0 113.365 5.310 0.011 0.035 0.252 C12 O3 #4 C11 1 6 3 0 113.365 5.310 0.009 -0.019 -0.153 C1 N1 #5 C4 22 10 3 0 120.681 -0.248 0.044 -0.008 0.300 C4 N1 #5 C1 3 10 22 0 120.681 -0.248 0.013 -0.002 0.300 C1 N1 #5 H4 22 10 28 0 115.297 -4.286 0.044 -0.143 0.300 H4 N1 #5 C1 28 10 22 0 115.297 -4.286 -0.001 0.001 0.100 C4 N1 #5 H4 3 10 28 0 117.212 -3.065 0.013 -0.014 0.137 H4 N1 #5 C4 28 10 3 0 117.212 -3.065 -0.001 0.000 0.066 N1 C1 #6 C2 10 22 22 0 116.842 -4.569 0.044 -0.152 0.300 C2 C1 #6 N1 22 22 10 0 116.842 -4.569 0.022 -0.077 0.300 N1 C1 #6 C3 10 22 22 0 118.977 -2.434 0.044 -0.081 0.300 C3 C1 #6 N1 22 22 10 0 118.977 -2.434 0.025 -0.046 0.300 N1 C1 #6 C11 10 22 3 0 114.976 -2.774 0.044 -0.092 0.300 C11 C1 #6 N1 3 22 10 0 114.976 -2.774 0.044 -0.092 0.300 C2 C1 #6 C11 22 22 3 0 117.834 -1.418 0.022 -0.024 0.300 C11 C1 #6 C2 3 22 22 0 117.834 -1.418 0.044 -0.047 0.300 C3 C1 #6 C11 22 22 3 0 118.090 -1.162 0.025 -0.022 0.300 C11 C1 #6 C3 3 22 22 0 118.090 -1.162 0.044 -0.039 0.300 CL1 C2 #7 C1 12 22 22 0 122.029 4.058 -0.008 -0.040 0.500 C1 C2 #7 CL1 22 22 12 0 122.029 4.058 0.022 0.069 0.300 CL1 C2 #7 C3 12 22 22 0 119.844 1.873 -0.008 -0.019 0.500 C3 C2 #7 CL1 22 22 12 0 119.844 1.873 -0.009 -0.012 0.300 CL1 C2 #7 H3 12 22 5 0 110.083 0.218 -0.008 -0.002 0.350 H3 C2 #7 CL1 5 22 12 0 110.083 0.218 0.000 0.000 0.050 C1 C2 #7 H3 22 22 5 0 118.682 0.807 0.022 0.005 0.108 H3 C2 #7 C1 5 22 22 0 118.682 0.807 0.000 0.000 0.181 C3 C2 #7 H3 22 22 5 0 117.809 -0.066 -0.009 0.000 0.108 H3 C2 #7 C3 5 22 22 0 117.809 -0.066 0.000 0.000 0.181 C1 C3 #8 H1 22 22 5 0 117.820 -0.055 0.025 0.000 0.108 H1 C3 #8 C1 5 22 22 0 117.820 -0.055 0.001 0.000 0.181 C1 C3 #8 H2 22 22 5 0 117.919 0.044 0.025 0.000 0.108 H2 C3 #8 C1 5 22 22 0 117.919 0.044 0.003 0.000 0.181 C2 C3 #8 H1 22 22 5 0 118.450 0.575 -0.009 -0.001 0.108 H1 C3 #8 C2 5 22 22 0 118.450 0.575 0.001 0.000 0.181 C2 C3 #8 H2 22 22 5 0 119.073 1.198 -0.009 -0.003 0.108 H2 C3 #8 C2 5 22 22 0 119.073 1.198 0.003 0.001 0.181 H1 C3 #8 H2 5 22 5 0 113.328 -1.610 0.001 -0.001 0.254 H2 C3 #8 H1 5 22 5 0 113.328 -1.610 0.003 -0.003 0.254 O1 C4 #9 N1 7 3 10 0 123.554 -3.598 0.003 -0.022 0.771 N1 C4 #9 O1 10 3 7 0 123.554 -3.598 0.013 -0.042 0.353 O1 C4 #9 C5 7 3 37 2 120.293 0.325 0.003 0.002 0.707 C5 C4 #9 O1 37 3 7 2 120.293 0.325 0.032 0.000 0.007 N1 C4 #9 C5 10 3 37 2 116.130 3.635 0.013 0.036 0.300 C5 C4 #9 N1 37 3 10 2 116.130 3.635 0.032 0.088 0.300 C4 C5 #10 C6 3 37 37 1 118.308 3.833 0.032 0.055 0.179 C6 C5 #10 C4 37 37 3 1 118.308 3.833 0.027 0.056 0.217 C4 C5 #10 C10 3 37 37 1 122.050 7.575 0.032 0.109 0.179 C10 C5 #10 C4 37 37 3 1 122.050 7.575 0.027 0.113 0.217 C6 C5 #10 C10 37 37 37 0 119.633 -0.344 0.027 0.009 -0.411 C10 C5 #10 C6 37 37 37 0 119.633 -0.344 0.027 0.010 -0.411 C5 C6 #11 C7 37 37 37 0 120.194 0.217 0.027 -0.006 -0.411 C7 C6 #11 C5 37 37 37 0 120.194 0.217 0.022 -0.005 -0.411 C5 C6 #11 H5 37 37 5 0 120.192 -0.379 0.027 -0.006 0.250 H5 C6 #11 C5 5 37 37 0 120.192 -0.379 0.005 -0.001 0.279 C7 C6 #11 H5 37 37 5 0 119.614 -0.957 0.022 -0.013 0.250 H5 C6 #11 C7 5 37 37 0 119.614 -0.957 0.005 -0.003 0.279 C6 C7 #12 C8 37 37 37 0 119.978 0.001 0.022 0.000 -0.411 C8 C7 #12 C6 37 37 37 0 119.978 0.001 0.020 0.000 -0.411 C6 C7 #12 H6 37 37 5 0 119.911 -0.660 0.022 -0.009 0.250 H6 C7 #12 C6 5 37 37 0 119.911 -0.660 0.003 -0.002 0.279 C8 C7 #12 H6 37 37 5 0 120.110 -0.461 0.020 -0.006 0.250 H6 C7 #12 C8 5 37 37 0 120.110 -0.461 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 120.112 0.135 0.020 -0.003 -0.411 C9 C8 #13 C7 37 37 37 0 120.112 0.135 0.021 -0.003 -0.411 C7 C8 #13 H7 37 37 5 0 119.881 -0.690 0.020 -0.009 0.250 H7 C8 #13 C7 5 37 37 0 119.881 -0.690 0.004 -0.002 0.279 C9 C8 #13 H7 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250 H7 C8 #13 C9 5 37 37 0 120.004 -0.567 0.004 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.125 0.148 0.021 -0.003 -0.411 C10 C9 #14 C8 37 37 37 0 120.125 0.148 0.023 -0.004 -0.411 C8 C9 #14 H8 37 37 5 0 119.791 -0.780 0.021 -0.010 0.250 H8 C9 #14 C8 5 37 37 0 119.791 -0.780 0.004 -0.002 0.279 C10 C9 #14 H8 37 37 5 0 120.081 -0.490 0.023 -0.007 0.250 H8 C9 #14 C10 5 37 37 0 120.081 -0.490 0.004 -0.001 0.279 C5 C10 #15 C9 37 37 37 0 119.946 -0.031 0.027 0.001 -0.411 C9 C10 #15 C5 37 37 37 0 119.946 -0.031 0.023 0.001 -0.411 C5 C10 #15 H9 37 37 5 0 121.360 0.789 0.027 0.014 0.250 H9 C10 #15 C5 5 37 37 0 121.360 0.789 0.002 0.001 0.279 C9 C10 #15 H9 37 37 5 0 118.671 -1.900 0.023 -0.028 0.250 H9 C10 #15 C9 5 37 37 0 118.671 -1.900 0.002 -0.003 0.279 O2 C11 #16 O3 7 3 6 0 125.706 1.281 0.001 0.002 0.578 O3 C11 #16 O2 6 3 7 0 125.706 1.281 0.011 0.017 0.494 O2 C11 #16 C1 7 3 22 0 123.473 1.622 0.001 0.001 0.300 C1 C11 #16 O2 22 3 7 0 123.473 1.622 0.044 0.054 0.300 O3 C11 #16 C1 6 3 22 0 110.817 -0.009 0.011 0.000 0.300 C1 C11 #16 O3 22 3 6 0 110.817 -0.009 0.044 0.000 0.300 O3 C12 #17 H10 6 1 5 0 110.544 1.967 0.009 0.020 0.436 H10 C12 #17 O3 5 1 6 0 110.544 1.967 0.002 0.000 0.013 O3 C12 #17 H11 6 1 5 0 108.032 -0.545 0.009 -0.006 0.436 H11 C12 #17 O3 5 1 6 0 108.032 -0.545 0.000 0.000 0.013 O3 C12 #17 H12 6 1 5 0 110.550 1.973 0.009 0.020 0.436 H12 C12 #17 O3 5 1 6 0 110.550 1.973 0.002 0.000 0.013 H10 C12 #17 H11 5 1 5 0 108.399 -0.437 0.002 0.000 0.115 H11 C12 #17 H10 5 1 5 0 108.399 -0.437 0.000 0.000 0.115 H10 C12 #17 H12 5 1 5 0 110.824 1.988 0.002 0.001 0.115 H12 C12 #17 H10 5 1 5 0 110.824 1.988 0.002 0.001 0.115 H11 C12 #17 H12 5 1 5 0 108.396 -0.440 0.000 0.000 0.115 H12 C12 #17 H11 5 1 5 0 108.396 -0.440 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4232 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H4 #21 22 10 3 28 -26.622 -0.311 -0.020 C1 N1 H4 C4 #9 22 10 28 3 25.230 -0.279 -0.020 C4 N1 H4 C1 #6 3 10 28 22 -25.680 -0.289 -0.020 O1 C4 N1 C5 #10 7 3 10 37 1.556 0.006 0.116 O1 C4 C5 N1 #5 7 3 37 10 -1.502 0.006 0.116 N1 C4 C5 O1 #2 10 3 37 7 1.444 0.005 0.116 C4 C5 C6 C10 #15 3 37 37 37 0.905 0.000 0.027 C4 C5 C10 C6 #11 3 37 37 37 -0.940 0.001 0.027 C6 C5 C10 C4 #9 37 37 37 3 0.917 0.000 0.027 C5 C6 C7 H5 #22 37 37 37 5 0.073 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 -0.073 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.072 0.000 0.015 C6 C7 C8 H6 #23 37 37 37 5 -0.250 0.000 0.015 C6 C7 H6 C8 #13 37 37 5 37 0.249 0.000 0.015 C8 C7 H6 C6 #11 37 37 5 37 -0.250 0.000 0.015 C7 C8 C9 H7 #24 37 37 37 5 -0.564 0.000 0.015 C7 C8 H7 C9 #14 37 37 5 37 0.562 0.000 0.015 C9 C8 H7 C7 #12 37 37 5 37 -0.563 0.000 0.015 C8 C9 C10 H8 #25 37 37 37 5 -0.572 0.000 0.015 C8 C9 H8 C10 #15 37 37 5 37 0.570 0.000 0.015 C10 C9 H8 C8 #13 37 37 5 37 -0.572 0.000 0.015 C5 C10 C9 H9 #26 37 37 37 5 1.541 0.001 0.015 C5 C10 H9 C9 #14 37 37 5 37 -1.563 0.001 0.015 C9 C10 H9 C5 #10 37 37 5 37 1.522 0.001 0.015 O2 C11 O3 C1 #6 7 3 6 22 -0.686 0.001 0.130 O2 C11 C1 O3 #4 7 3 22 6 0.667 0.001 0.130 O3 C11 C1 O2 #3 6 3 22 7 -0.596 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8536 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C2 #7 C1 #6 N1 12 22 22 10 0 142.070 0.166 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.832 0.216 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.283 0.236 0.000 0.000 0.236 CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.320 0.227 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.982 0.177 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.759 0.232 0.000 0.000 0.236 O1 C4 #9 N1 #5 C1 7 3 10 22 0 -8.902 0.144 0.000 6.000 0.000 O1 C4 #9 N1 #5 H4 7 3 10 28 0 -158.645 0.581 1.435 4.975 -0.454 O1 C4 #9 C5 #10 C6 7 3 37 37 1 25.374 0.414 0.000 2.256 0.000 O1 C4 #9 C5 #10 C10 7 3 37 37 1 -153.559 0.447 0.000 2.256 0.000 O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.019 -0.253 0.682 7.184 -0.935 O2 C11 #16 C1 #6 N1 7 3 22 10 0 133.180 0.567 0.000 0.400 0.400 O2 C11 #16 C1 #6 C2 7 3 22 22 0 -82.801 0.520 0.000 0.400 0.400 O2 C11 #16 C1 #6 C3 7 3 22 22 0 -15.514 0.366 0.000 0.400 0.400 O3 C11 #16 C1 #6 N1 6 3 22 10 0 -47.534 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C2 6 3 22 22 0 96.485 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C3 6 3 22 22 0 163.772 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.098 0.217 0.000 0.000 0.236 N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.436 0.236 0.000 0.000 0.236 N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.464 0.203 0.000 0.000 0.236 N1 C1 #6 C3 #8 H1 10 22 22 5 0 -3.258 0.234 0.000 0.000 0.236 N1 C1 #6 C3 #8 H2 10 22 22 5 0 -145.104 0.148 0.000 0.000 0.236 N1 C4 #9 C5 #10 C6 10 3 37 37 1 -152.953 0.517 0.000 2.500 0.000 N1 C4 #9 C5 #10 C10 10 3 37 37 1 28.114 0.555 0.000 2.500 0.000 C1 N1 #5 C4 #9 C5 22 10 3 37 2 169.365 0.204 0.000 6.000 0.000 C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.699 0.212 0.000 0.000 0.236 C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.560 0.212 0.000 0.000 0.236 C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.075 0.217 0.000 0.000 0.236 C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.286 0.001 0.000 5.500 0.000 C2 C1 #6 N1 #5 C4 22 22 10 3 0 135.124 0.000 0.000 0.000 0.000 C2 C1 #6 N1 #5 H4 22 22 10 28 0 -74.587 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.722 0.216 0.000 0.000 0.236 C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.431 0.218 0.000 0.000 0.236 C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.112 0.210 0.000 0.000 0.236 C3 C1 #6 N1 #5 C4 22 22 10 3 0 67.912 0.000 0.000 0.000 0.000 C3 C1 #6 N1 #5 H4 22 22 10 28 0 -141.800 0.000 0.000 0.000 0.000 C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.663 0.212 0.000 0.000 0.236 C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.548 0.212 0.000 0.000 0.236 C4 N1 #5 C1 #6 C11 3 10 22 3 0 -80.487 0.000 0.000 0.000 0.000 C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.829 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 3 37 37 5 0 -0.086 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.921 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.883 0.008 0.000 7.000 0.000 C5 C4 #9 N1 #5 H4 37 3 10 28 2 19.622 0.677 0.000 6.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.449 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.839 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.350 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.689 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.160 0.003 0.000 7.000 0.000 C6 C5 #10 C10 #15 H9 37 37 37 5 0 -177.035 0.019 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.370 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.212 0.003 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.419 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.922 0.002 0.000 7.000 0.000 C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.635 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.894 0.009 0.000 7.000 0.000 C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.342 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.873 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000 C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.543 0.422 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H11 3 6 1 5 0 179.998 0.000 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.546 0.422 0.572 0.000 -0.304 C11 C1 #6 N1 #5 H4 3 22 10 28 0 69.802 0.000 0.000 0.000 0.000 C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.789 0.150 0.000 0.000 0.236 C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.166 0.153 0.000 0.000 0.236 C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.320 0.235 0.000 0.000 0.236 H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.376 0.236 0.000 0.000 0.236 H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.365 0.158 0.000 0.000 0.236 H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.077 0.000 0.000 7.000 0.000 H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000 H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.427 0.000 0.000 7.000 0.000 H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.445 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.5737 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.500 24.702 54.200 -29.498 -1.786 5.584 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 CL1 #1 3.548 -0.082 0.352 -0.433 11.956 3.845 0.128 O2 #3 O1 #2 3.840 -0.060 0.022 -0.082 27.738 3.493 0.076 O3 #4 CL1 #1 3.722 -0.124 0.214 -0.338 8.605 3.866 0.132 N1 #5 CL1 #1 4.070 -0.137 0.110 -0.247 7.955 3.995 0.139 N1 #5 O2 #3 3.535 -0.062 0.132 -0.194 22.930 3.717 0.070 N1 #5 O3 #4 2.815 1.066 1.965 -0.900 21.645 3.742 0.071 C1 #6 O1 #2 2.821 1.076 1.943 -0.867 -7.368 3.776 0.066 C2 #7 O1 #2 4.078 -0.055 0.024 -0.079 -5.837 3.776 0.066 C2 #7 O2 #3 3.299 0.032 0.349 -0.316 -5.396 3.776 0.066 C2 #7 O3 #4 3.338 0.021 0.333 -0.312 -4.024 3.799 0.067 C3 #8 O1 #2 3.167 0.148 0.560 -0.412 11.768 3.776 0.066 C3 #8 O2 #3 2.936 0.615 1.286 -0.670 9.507 3.776 0.066 C3 #8 O3 #4 3.754 -0.067 0.078 -0.145 5.631 3.799 0.067 C4 #9 O2 #3 4.032 -0.057 0.028 -0.085 -25.218 3.776 0.066 C4 #9 O3 #4 3.652 -0.063 0.111 -0.174 -20.976 3.799 0.067 C4 #9 C2 #7 3.700 -0.048 0.172 -0.220 4.597 3.984 0.068 C4 #9 C3 #8 3.232 0.314 0.842 -0.528 -8.254 3.984 0.068 C5 #10 C1 #6 3.798 -0.046 0.172 -0.219 0.831 4.095 0.067 C5 #10 C3 #8 4.651 -0.045 0.013 -0.058 -1.218 4.095 0.067 C6 #11 O1 #2 2.822 1.555 2.568 -1.013 7.415 3.916 0.061 C6 #11 N1 #5 3.663 -0.022 0.242 -0.264 5.826 4.055 0.068 C7 #12 O1 #2 4.204 -0.052 0.024 -0.076 6.675 3.916 0.061 C7 #12 C4 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067 C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.248 4.095 0.067 C8 #13 C5 #10 2.797 3.932 5.776 -1.843 -1.131 4.193 0.068 C9 #14 N1 #5 4.278 -0.062 0.034 -0.096 6.664 4.055 0.068 C9 #14 C4 #9 3.803 -0.047 0.170 -0.217 -5.273 4.095 0.067 C9 #14 C6 #11 2.792 4.005 5.871 -1.866 1.972 4.193 0.068 C10 #15 O1 #2 3.593 -0.034 0.179 -0.214 5.846 3.916 0.061 C10 #15 N1 #5 2.903 1.873 3.052 -1.179 7.326 4.055 0.068 C10 #15 C1 #6 4.364 -0.059 0.029 -0.088 -1.681 4.095 0.067 C10 #15 C7 #12 2.796 3.948 5.797 -1.848 1.969 4.193 0.068 C11 #16 CL1 #1 3.153 1.200 2.556 -1.357 -12.724 4.038 0.136 C11 #16 O1 #2 3.424 -0.026 0.223 -0.248 -39.228 3.776 0.066 C11 #16 C4 #9 3.258 0.269 0.770 -0.501 29.480 3.984 0.068 C11 #16 C5 #10 4.492 -0.053 0.020 -0.073 4.538 4.095 0.067 C12 #17 CL1 #1 4.606 -0.088 0.023 -0.111 -4.539 4.017 0.136 C12 #17 O2 #3 2.664 1.978 3.183 -1.205 -14.644 3.747 0.067 C12 #17 N1 #5 4.182 -0.061 0.030 -0.091 -12.722 3.914 0.070 C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068 H1 #18 CL1 #1 3.695 -0.053 0.056 -0.108 -1.512 3.713 0.053 H1 #18 O1 #2 2.958 -0.011 0.131 -0.142 -6.293 3.280 0.036 H1 #18 N1 #5 2.758 0.299 0.612 -0.313 -5.136 3.563 0.030 H1 #18 C4 #9 3.109 0.035 0.186 -0.151 5.717 3.633 0.027 H1 #18 C11 #16 3.503 -0.026 0.044 -0.070 5.047 3.633 0.027 H2 #19 CL1 #1 2.941 0.370 0.847 -0.477 -1.893 3.713 0.053 H2 #19 O2 #3 2.629 0.208 0.511 -0.304 -7.064 3.280 0.036 H2 #19 N1 #5 3.475 -0.029 0.041 -0.070 -4.091 3.563 0.030 H2 #19 C11 #16 2.768 0.345 0.665 -0.319 6.363 3.633 0.027 H3 #20 N1 #5 2.725 0.356 0.694 -0.338 -5.197 3.563 0.030 H3 #20 C4 #9 3.905 -0.023 0.011 -0.034 4.565 3.633 0.027 H3 #20 C11 #16 3.506 -0.026 0.043 -0.069 5.043 3.633 0.027 H3 #20 H1 #18 2.512 0.039 0.167 -0.128 0.972 2.970 0.022 H3 #20 H2 #19 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022 H4 #21 C2 #7 2.948 -0.004 0.133 -0.136 3.912 3.299 0.033 H4 #21 C3 #8 3.388 -0.032 0.023 -0.055 -5.360 3.299 0.033 H4 #21 C5 #10 2.567 0.453 0.842 -0.389 3.035 3.403 0.031 H4 #21 C10 #15 2.631 0.320 0.651 -0.332 -6.873 3.403 0.031 H4 #21 C11 #16 2.874 0.019 0.179 -0.161 22.689 3.299 0.033 H4 #21 H3 #20 2.955 -0.019 0.010 -0.029 4.089 2.792 0.021 H5 #22 O1 #2 2.551 0.339 0.708 -0.369 -10.916 3.280 0.036 H5 #22 C4 #9 2.680 0.529 0.922 -0.393 7.442 3.633 0.027 H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #23 C5 #10 3.408 -0.006 0.093 -0.099 0.931 3.793 0.025 H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.219 2.970 0.022 H7 #24 C5 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025 H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #25 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #25 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H9 #26 N1 #5 2.657 0.498 0.895 -0.397 -10.653 3.563 0.030 H9 #26 C4 #9 2.777 0.330 0.643 -0.313 7.186 3.633 0.027 H9 #26 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H9 #26 C7 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H9 #26 C8 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #26 H4 #21 2.250 0.110 0.281 -0.171 8.011 2.792 0.021 H9 #26 H8 #25 2.463 0.063 0.209 -0.145 2.230 2.970 0.022 H10 #27 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036 H10 #27 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027 H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H12 #29 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036 H12 #29 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CINVIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32 O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32 N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3 C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2 C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22 C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5 H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520 N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495 C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288 C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200 C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150 H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100 H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000 C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.90984 Bond Stretching 6.60663 Angle Bending 10.94942 Out-of-Plane Bending 0.22330 Stretch-Bend 1.66675 Bond Torsion Rotatable Bonds 5.90877 Ring Bonds 6.19604 Total Torsion 12.10481 Nonbonded vdW Repulsion 88.34301 vdW Attraction -52.27371 Net vdW 36.06930 Electrostatic -28.71038 RMS gradient = 1.72E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.037 12.950 O2 #2 C2 #13 6 1 0 1.432 1.418 0.014 0.068 5.047 O2 #2 H2 #22 6 21 0 0.982 0.972 0.010 0.059 7.794 O3 #3 N1 #9 32 45 0 1.236 1.233 0.003 0.006 9.420 O4 #4 N1 #9 32 45 0 1.234 1.233 0.001 0.001 9.420 O5 #5 N2 #10 32 45 0 1.238 1.233 0.005 0.015 9.420 O6 #6 N2 #10 32 45 0 1.236 1.233 0.003 0.007 9.420 O7 #7 N3 #11 32 45 0 1.236 1.233 0.003 0.008 9.420 O8 #8 N3 #11 32 45 0 1.236 1.233 0.003 0.007 9.420 N1 #9 C3 #14 45 1 0 1.520 1.480 0.040 0.411 3.844 N2 #10 C4 #15 45 1 0 1.564 1.480 0.084 1.656 3.844 N3 #11 C6 #17 45 2 0 1.438 1.430 0.008 0.021 4.725 C1 #12 C2 #13 3 1 0 1.539 1.492 0.047 0.609 4.190 C1 #12 C6 #17 3 2 1 1.476 1.468 0.008 0.019 4.565 C2 #13 C3 #14 1 1 0 1.544 1.508 0.036 0.367 4.258 C2 #13 C10 #21 1 1 0 1.534 1.508 0.026 0.196 4.258 C3 #14 C4 #15 1 1 0 1.558 1.508 0.050 0.684 4.258 C3 #14 H3 #23 1 5 0 1.099 1.093 0.006 0.012 4.766 C4 #15 C5 #16 1 2 0 1.532 1.482 0.050 0.751 4.539 C4 #15 C7 #18 1 22 0 1.551 1.482 0.069 1.290 4.286 C5 #16 C6 #17 2 2 0 1.344 1.333 0.011 0.086 9.505 C5 #16 H5 #24 2 5 0 1.092 1.083 0.009 0.029 5.170 C7 #18 C8 #19 22 22 0 1.518 1.499 0.019 0.103 3.969 C7 #18 C9 #20 22 22 0 1.519 1.499 0.020 0.105 3.969 C7 #18 H7 #25 22 5 0 1.090 1.082 0.008 0.025 5.191 C8 #19 C9 #20 22 22 0 1.499 1.499 0.000 0.000 3.969 C8 #19 H81 #26 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #19 H82 #27 22 5 0 1.087 1.082 0.005 0.009 5.191 C9 #20 H91 #28 22 5 0 1.087 1.082 0.005 0.009 5.191 C9 #20 H92 #29 22 5 0 1.084 1.082 0.002 0.002 5.191 C10 #21 H101 #30 1 5 0 1.097 1.093 0.004 0.007 4.766 C10 #21 H102 #31 1 5 0 1.091 1.093 -0.002 0.002 4.766 C10 #21 H103 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 6.6066 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 1 6 21 0 107.663 106.503 1.160 0.023 0.793 O3 N1 #9 O4 32 45 32 0 125.764 128.036 -2.272 0.169 1.467 O3 N1 #9 C3 32 45 1 0 117.009 118.182 -1.173 0.038 1.260 O4 N1 #9 C3 32 45 1 0 117.210 118.182 -0.972 0.026 1.260 O5 N2 #10 O6 32 45 32 0 125.382 128.036 -2.654 0.231 1.467 O5 N2 #10 C4 32 45 1 0 116.211 118.182 -1.971 0.109 1.260 O6 N2 #10 C4 32 45 1 0 118.387 118.182 0.205 0.001 1.260 O7 N3 #11 O8 32 45 32 0 125.949 128.036 -2.087 0.142 1.467 O7 N3 #11 C6 32 45 2 0 117.384 118.082 -0.698 0.014 1.294 O8 N3 #11 C6 32 45 2 0 116.500 118.082 -1.582 0.072 1.294 O1 C1 #12 C2 7 3 1 0 120.132 124.410 -4.278 0.388 0.938 O1 C1 #12 C6 7 3 2 1 123.358 122.623 0.735 0.011 0.936 C2 C1 #12 C6 1 3 2 1 116.502 116.853 -0.351 0.003 1.106 O2 C2 #13 C1 6 1 3 0 110.500 104.112 6.388 0.451 0.528 O2 C2 #13 C3 6 1 1 0 109.511 108.133 1.378 0.041 0.992 O2 C2 #13 C10 6 1 1 0 104.497 108.133 -3.636 0.295 0.992 C1 C2 #13 C3 3 1 1 0 111.778 107.517 4.261 0.300 0.777 C1 C2 #13 C10 3 1 1 0 107.459 107.517 -0.058 0.000 0.777 C3 C2 #13 C10 1 1 1 0 112.846 109.608 3.238 0.191 0.851 N1 C3 #14 C2 45 1 1 0 106.839 105.028 1.811 0.085 1.197 N1 C3 #14 C4 45 1 1 0 110.083 105.028 5.055 0.647 1.197 N1 C3 #14 H3 45 1 5 0 104.294 105.197 -0.903 0.013 0.741 C2 C3 #14 C4 1 1 1 0 113.977 109.608 4.369 0.345 0.851 C2 C3 #14 H3 1 1 5 0 109.682 110.549 -0.867 0.011 0.636 C4 C3 #14 H3 1 1 5 0 111.424 110.549 0.875 0.011 0.636 N2 C4 #15 C3 45 1 1 0 107.593 105.028 2.565 0.170 1.197 N2 C4 #15 C5 45 1 2 0 109.550 103.978 5.572 0.806 1.232 N2 C4 #15 C7 45 1 22 0 104.495 106.181 -1.686 0.074 1.182 C3 C4 #15 C5 1 1 2 0 112.240 109.445 2.795 0.124 0.736 C3 C4 #15 C7 1 1 22 0 110.166 110.125 0.041 0.000 1.001 C5 C4 #15 C7 2 1 22 0 112.399 114.020 -1.621 0.055 0.942 C4 C5 #16 C6 1 2 2 0 123.455 122.141 1.314 0.025 0.672 C4 C5 #16 H5 1 2 5 0 116.995 120.108 -3.113 0.097 0.446 C6 C5 #16 H5 2 2 5 0 119.542 121.004 -1.462 0.025 0.535 N3 C6 #17 C1 45 2 3 1 118.421 112.401 6.020 0.820 1.077 N3 C6 #17 C5 45 2 2 0 117.989 109.231 8.758 1.885 1.194 C1 C6 #17 C5 3 2 2 1 123.466 111.297 12.169 1.619 0.545 C4 C7 #18 C8 1 22 22 0 120.977 118.246 2.731 0.140 0.871 C4 C7 #18 C9 1 22 22 0 124.720 118.246 6.474 0.764 0.871 C4 C7 #18 H7 1 22 5 0 111.500 111.788 -0.288 0.001 0.604 C8 C7 #18 C9 22 22 22 3 59.143 60.000 -0.857 0.003 0.171 C8 C7 #18 H7 22 22 5 0 114.214 117.875 -3.661 0.176 0.583 C9 C7 #18 H7 22 22 5 0 116.766 117.875 -1.109 0.016 0.583 C7 C8 #19 C9 22 22 22 3 60.433 60.000 0.433 0.001 0.171 C7 C8 #19 H81 22 22 5 0 120.322 117.875 2.447 0.075 0.583 C7 C8 #19 H82 22 22 5 0 117.867 117.875 -0.008 0.000 0.583 C9 C8 #19 H81 22 22 5 0 117.931 117.875 0.056 0.000 0.583 C9 C8 #19 H82 22 22 5 0 117.885 117.875 0.010 0.000 0.583 H81 C8 #19 H82 5 22 5 0 112.928 114.938 -2.010 0.022 0.242 C7 C9 #20 C8 22 22 22 3 60.423 60.000 0.423 0.001 0.171 C7 C9 #20 H91 22 22 5 0 117.959 117.875 0.084 0.000 0.583 C7 C9 #20 H92 22 22 5 0 121.709 117.875 3.834 0.183 0.583 C8 C9 #20 H91 22 22 5 0 117.301 117.875 -0.574 0.004 0.583 C8 C9 #20 H92 22 22 5 0 116.939 117.875 -0.936 0.011 0.583 H91 C9 #20 H92 5 22 5 0 112.842 114.938 -2.096 0.024 0.242 C2 C10 #21 H101 1 1 5 0 110.575 110.549 0.026 0.000 0.636 C2 C10 #21 H102 1 1 5 0 112.968 110.549 2.419 0.080 0.636 C2 C10 #21 H103 1 1 5 0 111.031 110.549 0.482 0.003 0.636 H101 C10 #21 H102 5 1 5 0 106.590 108.836 -2.246 0.058 0.516 H101 C10 #21 H103 5 1 5 0 106.328 108.836 -2.508 0.072 0.516 H102 C10 #21 H103 5 1 5 0 109.042 108.836 0.206 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 10.9494 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 1 6 21 0 107.663 1.160 0.014 0.010 0.256 H2 O2 #2 C2 21 6 1 0 107.663 1.160 0.010 0.004 0.143 O3 N1 #9 O4 32 45 32 0 125.764 -2.272 0.003 -0.005 0.300 O4 N1 #9 O3 32 45 32 0 125.764 -2.272 0.001 -0.001 0.300 O3 N1 #9 C3 32 45 1 0 117.009 -1.173 0.003 -0.003 0.300 C3 N1 #9 O3 1 45 32 0 117.009 -1.173 0.040 -0.035 0.300 O4 N1 #9 C3 32 45 1 0 117.210 -0.972 0.001 -0.001 0.300 C3 N1 #9 O4 1 45 32 0 117.210 -0.972 0.040 -0.029 0.300 O5 N2 #10 O6 32 45 32 0 125.382 -2.654 0.005 -0.010 0.300 O6 N2 #10 O5 32 45 32 0 125.382 -2.654 0.003 -0.006 0.300 O5 N2 #10 C4 32 45 1 0 116.211 -1.971 0.005 -0.007 0.300 C4 N2 #10 O5 1 45 32 0 116.211 -1.971 0.084 -0.125 0.300 O6 N2 #10 C4 32 45 1 0 118.387 0.205 0.003 0.001 0.300 C4 N2 #10 O6 1 45 32 0 118.387 0.205 0.084 0.013 0.300 O7 N3 #11 O8 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300 O8 N3 #11 O7 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300 O7 N3 #11 C6 32 45 2 0 117.384 -0.698 0.003 -0.002 0.300 C6 N3 #11 O7 2 45 32 0 117.384 -0.698 0.008 -0.004 0.300 O8 N3 #11 C6 32 45 2 0 116.500 -1.582 0.003 -0.004 0.300 C6 N3 #11 O8 2 45 32 0 116.500 -1.582 0.008 -0.009 0.300 O1 C1 #12 C2 7 3 1 0 120.132 -4.278 0.006 -0.059 0.856 C2 C1 #12 O1 1 3 7 0 120.132 -4.278 0.047 -0.078 0.154 O1 C1 #12 C6 7 3 2 1 123.358 0.735 0.006 0.009 0.794 C6 C1 #12 O1 2 3 7 1 123.358 0.735 0.008 0.003 0.214 C2 C1 #12 C6 1 3 2 2 116.502 -0.351 0.047 -0.010 0.246 C6 C1 #12 C2 2 3 1 2 116.502 -0.351 0.008 -0.003 0.409 O2 C2 #13 C1 6 1 3 0 110.500 6.388 0.014 0.102 0.456 C1 C2 #13 O2 3 1 6 0 110.500 6.388 0.047 -0.027 -0.036 O2 C2 #13 C3 6 1 1 0 109.511 1.378 0.014 0.020 0.417 C3 C2 #13 O2 1 1 6 0 109.511 1.378 0.036 0.021 0.173 O2 C2 #13 C10 6 1 1 0 104.497 -3.636 0.014 -0.053 0.417 C10 C2 #13 O2 1 1 6 0 104.497 -3.636 0.026 -0.041 0.173 C1 C2 #13 C3 3 1 1 0 111.778 4.261 0.047 0.046 0.092 C3 C2 #13 C1 1 1 3 0 111.778 4.261 0.036 0.081 0.211 C1 C2 #13 C10 3 1 1 0 107.459 -0.058 0.047 -0.001 0.092 C10 C2 #13 C1 1 1 3 0 107.459 -0.058 0.026 -0.001 0.211 C3 C2 #13 C10 1 1 1 0 112.846 3.238 0.036 0.060 0.206 C10 C2 #13 C3 1 1 1 0 112.846 3.238 0.026 0.043 0.206 N1 C3 #14 C2 45 1 1 0 106.839 1.811 0.040 0.055 0.300 C2 C3 #14 N1 1 1 45 0 106.839 1.811 0.036 0.049 0.300 N1 C3 #14 C4 45 1 1 0 110.083 5.055 0.040 0.153 0.300 C4 C3 #14 N1 1 1 45 0 110.083 5.055 0.050 0.189 0.300 N1 C3 #14 H3 45 1 5 0 104.294 -0.903 0.040 -0.027 0.300 H3 C3 #14 N1 5 1 45 0 104.294 -0.903 0.006 -0.001 0.100 C2 C3 #14 C4 1 1 1 0 113.977 4.369 0.036 0.081 0.206 C4 C3 #14 C2 1 1 1 0 113.977 4.369 0.050 0.112 0.206 C2 C3 #14 H3 1 1 5 0 109.682 -0.867 0.036 -0.018 0.227 H3 C3 #14 C2 5 1 1 0 109.682 -0.867 0.006 -0.001 0.070 C4 C3 #14 H3 1 1 5 0 111.424 0.875 0.050 0.025 0.227 H3 C3 #14 C4 5 1 1 0 111.424 0.875 0.006 0.001 0.070 N2 C4 #15 C3 45 1 1 0 107.593 2.565 0.084 0.162 0.300 C3 C4 #15 N2 1 1 45 0 107.593 2.565 0.050 0.096 0.300 N2 C4 #15 C5 45 1 2 0 109.550 5.572 0.084 0.353 0.300 C5 C4 #15 N2 2 1 45 0 109.550 5.572 0.050 0.212 0.300 N2 C4 #15 C7 45 1 22 0 104.495 -1.686 0.084 -0.107 0.300 C7 C4 #15 N2 22 1 45 0 104.495 -1.686 0.069 -0.088 0.300 C3 C4 #15 C5 1 1 2 0 112.240 2.795 0.050 0.047 0.136 C5 C4 #15 C3 2 1 1 0 112.240 2.795 0.050 0.070 0.197 C3 C4 #15 C7 1 1 22 0 110.166 0.041 0.050 0.002 0.300 C7 C4 #15 C3 22 1 1 0 110.166 0.041 0.069 0.002 0.300 C5 C4 #15 C7 2 1 22 0 112.399 -1.621 0.050 -0.062 0.300 C7 C4 #15 C5 22 1 2 0 112.399 -1.621 0.069 -0.085 0.300 C4 C5 #16 C6 1 2 2 0 123.455 1.314 0.050 0.034 0.203 C6 C5 #16 C4 2 2 1 0 123.455 1.314 0.011 0.008 0.207 C4 C5 #16 H5 1 2 5 0 116.995 -3.113 0.050 -0.085 0.215 H5 C5 #16 C4 5 2 1 0 116.995 -3.113 0.009 -0.009 0.128 C6 C5 #16 H5 2 2 5 0 119.542 -1.462 0.011 -0.009 0.207 H5 C5 #16 C6 5 2 2 0 119.542 -1.462 0.009 -0.005 0.157 N3 C6 #17 C1 45 2 3 1 118.421 6.020 0.008 0.036 0.300 C1 C6 #17 N3 3 2 45 1 118.421 6.020 0.008 0.035 0.300 N3 C6 #17 C5 45 2 2 0 117.989 8.758 0.008 0.053 0.300 C5 C6 #17 N3 2 2 45 0 117.989 8.758 0.011 0.075 0.300 C1 C6 #17 C5 3 2 2 2 123.466 12.169 0.008 0.026 0.112 C5 C6 #17 C1 2 2 3 2 123.466 12.169 0.011 0.054 0.155 C4 C7 #18 C8 1 22 22 0 120.977 2.731 0.069 0.095 0.199 C8 C7 #18 C4 22 22 1 0 120.977 2.731 0.019 0.005 0.039 C4 C7 #18 C9 1 22 22 0 124.720 6.474 0.069 0.224 0.199 C9 C7 #18 C4 22 22 1 0 124.720 6.474 0.020 0.012 0.039 C4 C7 #18 H7 1 22 5 0 111.500 -0.288 0.069 -0.003 0.067 H7 C7 #18 C4 5 22 1 0 111.500 -0.288 0.008 -0.001 0.174 C8 C7 #18 H7 22 22 5 0 114.214 -3.661 0.019 -0.019 0.108 H7 C7 #18 C8 5 22 22 0 114.214 -3.661 0.008 -0.014 0.181 C9 C7 #18 H7 22 22 5 0 116.766 -1.109 0.020 -0.006 0.108 H7 C7 #18 C9 5 22 22 0 116.766 -1.109 0.008 -0.004 0.181 C7 C8 #19 H81 22 22 5 0 120.322 2.447 0.019 0.013 0.108 H81 C8 #19 C7 5 22 22 0 120.322 2.447 0.003 0.004 0.181 C7 C8 #19 H82 22 22 5 0 117.867 -0.008 0.019 0.000 0.108 H82 C8 #19 C7 5 22 22 0 117.867 -0.008 0.005 0.000 0.181 C9 C8 #19 H81 22 22 5 0 117.931 0.056 0.000 0.000 0.108 H81 C8 #19 C9 5 22 22 0 117.931 0.056 0.003 0.000 0.181 C9 C8 #19 H82 22 22 5 0 117.885 0.010 0.000 0.000 0.108 H82 C8 #19 C9 5 22 22 0 117.885 0.010 0.005 0.000 0.181 H81 C8 #19 H82 5 22 5 0 112.928 -2.010 0.003 -0.004 0.254 H82 C8 #19 H81 5 22 5 0 112.928 -2.010 0.005 -0.006 0.254 C7 C9 #20 H91 22 22 5 0 117.959 0.084 0.020 0.000 0.108 H91 C9 #20 C7 5 22 22 0 117.959 0.084 0.005 0.000 0.181 C7 C9 #20 H92 22 22 5 0 121.709 3.834 0.020 0.020 0.108 H92 C9 #20 C7 5 22 22 0 121.709 3.834 0.002 0.004 0.181 C8 C9 #20 H91 22 22 5 0 117.301 -0.574 0.000 0.000 0.108 H91 C9 #20 C8 5 22 22 0 117.301 -0.574 0.005 -0.001 0.181 C8 C9 #20 H92 22 22 5 0 116.939 -0.936 0.000 0.000 0.108 H92 C9 #20 C8 5 22 22 0 116.939 -0.936 0.002 -0.001 0.181 H91 C9 #20 H92 5 22 5 0 112.842 -2.096 0.005 -0.007 0.254 H92 C9 #20 H91 5 22 5 0 112.842 -2.096 0.002 -0.003 0.254 C2 C10 #21 H101 1 1 5 0 110.575 0.026 0.026 0.000 0.227 H101 C10 #21 C2 5 1 1 0 110.575 0.026 0.004 0.000 0.070 C2 C10 #21 H102 1 1 5 0 112.968 2.419 0.026 0.036 0.227 H102 C10 #21 C2 5 1 1 0 112.968 2.419 -0.002 -0.001 0.070 C2 C10 #21 H103 1 1 5 0 111.031 0.482 0.026 0.007 0.227 H103 C10 #21 C2 5 1 1 0 111.031 0.482 0.003 0.000 0.070 H101 C10 #21 H102 5 1 5 0 106.590 -2.246 0.004 -0.003 0.115 H102 C10 #21 H101 5 1 5 0 106.590 -2.246 -0.002 0.001 0.115 H101 C10 #21 H103 5 1 5 0 106.328 -2.508 0.004 -0.003 0.115 H103 C10 #21 H101 5 1 5 0 106.328 -2.508 0.003 -0.002 0.115 H102 C10 #21 H103 5 1 5 0 109.042 0.206 -0.002 0.000 0.115 H103 C10 #21 H102 5 1 5 0 109.042 0.206 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.6667 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 N1 O4 C3 #14 32 45 32 1 -1.366 0.006 0.150 O3 N1 C3 O4 #4 32 45 1 32 1.244 0.005 0.150 O4 N1 C3 O3 #3 32 45 1 32 -1.246 0.005 0.150 O5 N2 O6 C4 #15 32 45 32 1 1.479 0.007 0.150 O5 N2 C4 O6 #6 32 45 1 32 -1.344 0.006 0.150 O6 N2 C4 O5 #5 32 45 1 32 1.370 0.006 0.150 O7 N3 O8 C6 #17 32 45 32 2 4.331 0.062 0.150 O7 N3 C6 O8 #8 32 45 2 32 -3.948 0.051 0.150 O8 N3 C6 O7 #7 32 45 2 32 3.917 0.050 0.150 O1 C1 C2 C6 #17 7 3 1 2 0.901 0.002 0.138 O1 C1 C6 C2 #13 7 3 2 1 -0.933 0.003 0.138 C2 C1 C6 O1 #1 1 3 2 7 0.871 0.002 0.138 C4 C5 C6 H5 #24 1 2 2 5 -0.910 0.000 0.013 C4 C5 H5 C6 #17 1 2 5 2 0.852 0.000 0.013 C6 C5 H5 C4 #15 2 2 5 1 -0.873 0.000 0.013 N3 C6 C1 C5 #16 45 2 3 2 3.454 0.005 0.020 N3 C6 C5 C1 #12 45 2 2 3 -3.440 0.005 0.020 C1 C6 C5 N3 #11 3 2 2 45 3.642 0.006 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2233 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #12 C2 #13 O2 7 3 1 6 0 23.166 -0.360 -0.395 0.730 -0.139 O1 C1 #12 C2 #13 C3 7 3 1 1 0 145.399 0.319 0.825 0.139 0.325 O1 C1 #12 C2 #13 C10 7 3 1 1 0 -90.272 0.714 0.825 0.139 0.325 O1 C1 #12 C6 #17 N3 7 3 2 45 1 13.869 0.144 0.000 2.500 0.000 O1 C1 #12 C6 #17 C5 7 3 2 2 1 -170.273 0.059 0.362 1.978 0.000 O2 C2 #13 C1 #12 C6 6 1 3 2 2 -157.840 0.176 0.000 0.500 0.350 O2 C2 #13 C3 #14 N1 6 1 1 45 0 51.266 0.015 0.000 0.000 0.300 O2 C2 #13 C3 #14 C4 6 1 1 1 0 173.087 0.038 -0.688 1.757 0.477 O2 C2 #13 C3 #14 H3 6 1 1 5 0 -61.206 0.339 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H101 6 1 1 5 0 -46.385 0.043 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H102 6 1 1 5 0 -165.747 0.092 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H103 6 1 1 5 0 71.392 0.556 -0.654 1.072 0.279 O3 N1 #9 C3 #14 C2 32 45 1 1 0 67.167 0.003 0.000 0.000 0.100 O3 N1 #9 C3 #14 C4 32 45 1 1 0 -57.078 0.001 0.000 0.000 0.100 O3 N1 #9 C3 #14 H3 32 45 1 5 0 -176.714 0.001 0.000 0.000 0.125 O4 N1 #9 C3 #14 C2 32 45 1 1 0 -114.232 0.098 0.000 0.000 0.100 O4 N1 #9 C3 #14 C4 32 45 1 1 0 121.523 0.100 0.000 0.000 0.100 O4 N1 #9 C3 #14 H3 32 45 1 5 0 1.887 0.125 0.000 0.000 0.125 O5 N2 #10 C4 #15 C3 32 45 1 1 0 -55.455 0.001 0.000 0.000 0.100 O5 N2 #10 C4 #15 C5 32 45 1 2 0 -177.728 0.000 0.000 0.000 0.100 O5 N2 #10 C4 #15 C7 32 45 1 22 0 61.644 0.000 0.000 0.000 0.100 O6 N2 #10 C4 #15 C3 32 45 1 1 0 126.073 0.097 0.000 0.000 0.100 O6 N2 #10 C4 #15 C5 32 45 1 2 0 3.800 0.099 0.000 0.000 0.100 O6 N2 #10 C4 #15 C7 32 45 1 22 0 -116.829 0.099 0.000 0.000 0.100 O7 N3 #11 C6 #17 C1 32 45 2 3 2 -128.932 1.089 0.000 1.800 0.000 O7 N3 #11 C6 #17 C5 32 45 2 2 0 54.980 1.484 0.000 2.212 0.000 O8 N3 #11 C6 #17 C1 32 45 2 3 2 55.480 1.222 0.000 1.800 0.000 O8 N3 #11 C6 #17 C5 32 45 2 2 0 -120.608 1.639 0.000 2.212 0.000 N1 C3 #14 C2 #13 C1 45 1 1 3 0 -71.532 0.027 0.000 0.000 0.300 N1 C3 #14 C2 #13 C10 45 1 1 1 0 167.209 0.032 0.000 0.000 0.300 N1 C3 #14 C4 #15 N2 45 1 1 45 0 -39.917 0.076 0.000 0.000 0.300 N1 C3 #14 C4 #15 C5 45 1 1 2 0 80.675 0.080 0.000 0.000 0.300 N1 C3 #14 C4 #15 C7 45 1 1 22 0 -153.257 0.125 0.000 0.000 0.300 N2 C4 #15 C3 #14 C2 45 1 1 1 0 -159.929 0.075 0.000 0.000 0.300 N2 C4 #15 C3 #14 H3 45 1 1 5 0 75.288 0.046 0.000 0.000 0.300 N2 C4 #15 C5 #16 C6 45 1 2 2 0 133.459 -0.573 0.000 0.000 -0.650 N2 C4 #15 C5 #16 H5 45 1 2 5 0 -47.562 0.000 0.000 0.000 0.000 N2 C4 #15 C7 #18 C8 45 1 22 22 0 62.320 0.001 0.000 0.000 0.236 N2 C4 #15 C7 #18 C9 45 1 22 22 0 134.151 0.205 0.000 0.000 0.236 N2 C4 #15 C7 #18 H7 45 1 22 5 0 -76.325 0.041 0.000 0.000 0.236 N3 C6 #17 C1 #12 C2 45 2 3 1 1 -165.089 0.166 0.000 2.500 0.000 N3 C6 #17 C5 #16 C4 45 2 2 1 0 176.343 0.049 0.000 12.000 0.000 N3 C6 #17 C5 #16 H5 45 2 2 5 0 -2.611 0.025 0.000 12.000 0.000 C1 C2 #13 O2 #2 H2 3 1 6 21 0 -31.975 -1.865 -1.652 -1.660 0.283 C1 C2 #13 C3 #14 C4 3 1 1 1 0 50.289 -0.029 0.066 -0.156 0.143 C1 C2 #13 C3 #14 H3 3 1 1 5 0 175.996 0.000 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H101 3 1 1 5 0 71.035 -0.118 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H102 3 1 1 5 0 -48.326 -0.181 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H103 3 1 1 5 0 -171.187 0.000 -0.256 0.058 0.000 C1 C6 #17 C5 #16 C4 3 2 2 1 0 0.468 0.001 0.000 12.000 0.000 C1 C6 #17 C5 #16 H5 3 2 2 5 0 -178.486 0.008 0.000 12.000 0.000 C2 C1 #12 C6 #17 C5 1 3 2 2 1 10.770 -0.717 -0.325 1.553 -0.487 C2 C3 #14 C4 #15 C5 1 1 1 2 0 -39.337 0.069 -0.295 0.438 0.584 C2 C3 #14 C4 #15 C7 1 1 1 22 0 86.731 0.124 0.000 0.000 0.300 C3 C2 #13 O2 #2 H2 1 1 6 21 0 -155.529 0.131 0.000 0.270 0.237 C3 C2 #13 C1 #12 C6 1 1 3 2 2 -35.608 0.294 0.000 0.500 0.350 C3 C2 #13 C10 #21 H101 1 1 1 5 0 -165.285 0.007 0.639 -0.630 0.264 C3 C2 #13 C10 #21 H102 1 1 1 5 0 75.354 -0.149 0.639 -0.630 0.264 C3 C2 #13 C10 #21 H103 1 1 1 5 0 -47.507 0.220 0.639 -0.630 0.264 C3 C4 #15 C5 #16 C6 1 1 2 2 0 14.005 -1.020 -0.494 0.274 -0.630 C3 C4 #15 C5 #16 H5 1 1 2 5 0 -167.017 0.041 0.075 0.000 0.358 C3 C4 #15 C7 #18 C8 1 1 22 22 0 177.630 0.001 0.000 0.000 0.236 C3 C4 #15 C7 #18 C9 1 1 22 22 0 -110.538 0.222 0.000 0.000 0.236 C3 C4 #15 C7 #18 H7 1 1 22 5 0 38.986 0.065 0.000 0.000 0.236 C4 C3 #14 C2 #13 C10 1 1 1 1 0 -70.970 0.704 0.103 0.681 0.332 C4 C7 #18 C8 #19 C9 1 22 22 22 0 114.531 0.231 0.000 0.000 0.236 C4 C7 #18 C8 #19 H81 1 22 22 5 0 7.549 0.227 0.000 0.000 0.236 C4 C7 #18 C8 #19 H82 1 22 22 5 0 -137.512 0.190 0.000 0.000 0.236 C4 C7 #18 C9 #20 C8 1 22 22 22 0 -108.387 0.215 0.000 0.000 0.236 C4 C7 #18 C9 #20 H91 1 22 22 5 0 144.406 0.152 0.000 0.000 0.236 C4 C7 #18 C9 #20 H92 1 22 22 5 0 -3.217 0.234 0.000 0.000 0.236 C5 C4 #15 C3 #14 H3 2 1 1 5 0 -164.119 -0.001 0.321 -0.411 0.144 C5 C4 #15 C7 #18 C8 2 1 22 22 0 -56.391 0.002 0.000 0.000 0.236 C5 C4 #15 C7 #18 C9 2 1 22 22 0 15.440 0.199 0.000 0.000 0.236 C5 C4 #15 C7 #18 H7 2 1 22 5 0 164.964 0.035 0.000 0.000 0.236 C6 C1 #12 C2 #13 C10 2 3 1 1 2 88.722 0.663 0.000 0.500 0.350 C6 C5 #16 C4 #15 C7 2 2 1 22 0 -110.841 -0.613 0.000 0.000 -0.650 C7 C4 #15 C3 #14 H3 22 1 1 5 0 -38.051 0.089 0.000 0.000 0.300 C7 C4 #15 C5 #16 H5 22 1 2 5 0 68.137 0.000 0.000 0.000 0.000 C7 C8 #19 C9 #20 H91 22 22 22 5 0 108.283 0.214 0.000 0.000 0.236 C7 C8 #19 C9 #20 H92 22 22 22 5 0 -112.924 0.228 0.000 0.000 0.236 C7 C9 #20 C8 #19 H81 22 22 22 5 0 110.868 0.223 0.000 0.000 0.236 C7 C9 #20 C8 #19 H82 22 22 22 5 0 -107.927 0.213 0.000 0.000 0.236 C8 C7 #18 C9 #20 H91 22 22 22 5 0 -107.207 0.211 0.000 0.000 0.236 C8 C7 #18 C9 #20 H92 22 22 22 5 0 105.169 0.202 0.000 0.000 0.236 C8 C9 #20 C7 #18 H7 22 22 22 5 0 103.518 0.195 0.000 0.000 0.236 C9 C7 #18 C8 #19 H81 22 22 22 5 0 -106.982 0.210 0.000 0.000 0.236 C9 C7 #18 C8 #19 H82 22 22 22 5 0 107.957 0.213 0.000 0.000 0.236 C9 C8 #19 C7 #18 H7 22 22 22 5 0 -107.850 0.213 0.000 0.000 0.236 C10 C2 #13 O2 #2 H2 1 1 6 21 0 83.335 0.344 0.000 0.270 0.237 C10 C2 #13 C3 #14 H3 1 1 1 5 0 54.737 0.089 0.639 -0.630 0.264 H7 C7 #18 C8 #19 H81 5 22 22 5 0 145.168 0.148 0.000 0.000 0.236 H7 C7 #18 C8 #19 H82 5 22 22 5 0 0.107 0.236 0.000 0.000 0.236 H7 C7 #18 C9 #20 H91 5 22 22 5 0 -3.689 0.234 0.000 0.000 0.236 H7 C7 #18 C9 #20 H92 5 22 22 5 0 -151.313 0.110 0.000 0.000 0.236 H81 C8 #19 C9 #20 H91 5 22 22 5 0 -140.849 0.172 0.000 0.000 0.236 H81 C8 #19 C9 #20 H92 5 22 22 5 0 -2.056 0.235 0.000 0.000 0.236 H82 C8 #19 C9 #20 H91 5 22 22 5 0 0.356 0.236 0.000 0.000 0.236 H82 C8 #19 C9 #20 H92 5 22 22 5 0 139.149 0.181 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 12.1048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.268 36.069 88.343 -52.274 -28.710 5.909 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.714 0.829 1.659 -0.830 34.920 3.526 0.076 O3 #3 O1 #1 3.520 -0.076 0.087 -0.163 27.567 3.559 0.076 O3 #3 O2 #2 3.287 -0.041 0.230 -0.271 35.190 3.590 0.076 O4 #4 O2 #2 3.223 -0.016 0.292 -0.307 35.875 3.590 0.076 O5 #5 O3 #3 3.662 -0.076 0.066 -0.141 24.189 3.620 0.076 O5 #5 O4 #4 3.154 0.044 0.418 -0.374 28.027 3.620 0.076 O6 #6 O3 #3 3.307 -0.038 0.237 -0.275 26.748 3.620 0.076 O6 #6 O4 #4 4.101 -0.052 0.015 -0.067 21.633 3.620 0.076 O7 #7 O1 #1 3.788 -0.067 0.034 -0.101 25.645 3.559 0.076 O8 #8 O1 #1 2.989 0.166 0.638 -0.472 32.391 3.559 0.076 N1 #9 O1 #1 3.875 -0.066 0.053 -0.119 -38.571 3.805 0.067 N1 #9 O2 #2 2.747 1.840 3.012 -1.173 -48.432 3.827 0.069 N1 #9 O5 #5 3.010 0.604 1.295 -0.691 -45.131 3.850 0.070 N1 #9 O6 #6 3.427 -0.001 0.298 -0.299 -39.725 3.850 0.070 N2 #10 O3 #3 3.056 0.475 1.102 -0.627 -44.468 3.850 0.070 N2 #10 O4 #4 3.342 0.049 0.400 -0.351 -40.710 3.850 0.070 N2 #10 N1 #9 2.741 3.440 5.171 -1.731 57.092 4.028 0.072 N3 #11 O1 #1 2.859 1.021 1.876 -0.855 -40.780 3.805 0.067 N3 #11 O3 #3 4.083 -0.062 0.033 -0.095 -34.909 3.850 0.070 C1 #12 O3 #3 2.866 1.069 1.952 -0.882 -29.290 3.823 0.068 C1 #12 O4 #4 4.179 -0.055 0.021 -0.076 -20.194 3.823 0.068 C1 #12 O7 #7 3.467 -0.027 0.232 -0.258 -18.214 3.823 0.068 C1 #12 O8 #8 2.920 0.829 1.611 -0.782 -21.566 3.823 0.068 C1 #12 N1 #9 3.061 0.846 1.645 -0.799 31.666 4.006 0.070 C1 #12 N2 #10 4.276 -0.061 0.030 -0.091 30.362 4.006 0.070 C2 #13 O3 #3 2.920 0.755 1.510 -0.754 -14.869 3.795 0.069 C2 #13 O4 #4 3.336 0.021 0.341 -0.320 -13.044 3.795 0.069 C2 #13 O5 #5 4.398 -0.042 0.010 -0.052 -13.239 3.795 0.069 C2 #13 O8 #8 4.275 -0.049 0.015 -0.063 -13.616 3.795 0.069 C2 #13 N2 #10 3.902 -0.069 0.091 -0.160 17.187 3.984 0.070 C2 #13 N3 #11 3.869 -0.068 0.101 -0.169 18.109 3.984 0.070 C3 #14 O1 #1 3.624 -0.064 0.101 -0.165 -9.280 3.747 0.067 C3 #14 O5 #5 2.869 0.966 1.811 -0.845 -10.657 3.795 0.069 C3 #14 O6 #6 3.488 -0.041 0.199 -0.239 -8.792 3.795 0.069 C3 #14 N3 #11 4.334 -0.057 0.023 -0.080 15.205 3.984 0.070 C4 #15 O1 #1 4.222 -0.047 0.014 -0.061 -20.974 3.747 0.067 C4 #15 O2 #2 3.835 -0.067 0.055 -0.122 -20.635 3.771 0.068 C4 #15 O3 #3 2.906 0.809 1.586 -0.778 -20.738 3.795 0.069 C4 #15 O4 #4 3.447 -0.029 0.229 -0.258 -17.531 3.795 0.069 C4 #15 O7 #7 4.332 -0.046 0.012 -0.058 -18.654 3.795 0.069 C4 #15 N3 #11 3.833 -0.066 0.114 -0.180 25.374 3.984 0.070 C4 #15 C1 #12 3.003 0.913 1.727 -0.814 19.099 3.961 0.068 C5 #16 O1 #1 3.598 -0.035 0.176 -0.212 11.216 3.916 0.061 C5 #16 O2 #2 4.253 -0.052 0.023 -0.075 15.124 3.936 0.063 C5 #16 O3 #3 3.033 0.741 1.460 -0.719 16.143 3.955 0.064 C5 #16 O4 #4 4.393 -0.048 0.016 -0.065 11.200 3.955 0.064 C5 #16 O5 #5 3.661 -0.043 0.170 -0.213 10.057 3.955 0.064 C5 #16 O6 #6 2.690 3.082 4.629 -1.548 13.624 3.955 0.064 C5 #16 O7 #7 2.842 1.701 2.791 -1.090 12.907 3.955 0.064 C5 #16 O8 #8 3.292 0.175 0.599 -0.424 11.168 3.955 0.064 C5 #16 N1 #9 3.235 0.548 1.207 -0.659 -17.474 4.115 0.069 C5 #16 C2 #13 2.924 1.782 2.918 -1.136 -8.229 4.075 0.067 C6 #17 O2 #2 3.756 -0.057 0.113 -0.170 -9.736 3.936 0.063 C6 #17 O3 #3 3.016 0.802 1.547 -0.745 -12.323 3.955 0.064 C6 #17 O6 #6 3.830 -0.062 0.097 -0.159 -9.737 3.955 0.064 C6 #17 N1 #9 3.432 0.179 0.629 -0.450 16.688 4.115 0.069 C6 #17 N2 #10 3.678 -0.008 0.280 -0.288 11.691 4.115 0.069 C6 #17 C3 #14 2.898 1.979 3.184 -1.205 4.441 4.075 0.067 C7 #18 O3 #3 4.417 -0.043 0.010 -0.053 7.538 3.823 0.068 C7 #18 O5 #5 2.855 1.125 2.030 -0.904 8.694 3.823 0.068 C7 #18 O6 #6 3.371 0.015 0.324 -0.310 7.382 3.823 0.068 C7 #18 N1 #9 3.835 -0.064 0.122 -0.186 -9.998 4.006 0.070 C7 #18 C1 #12 3.992 -0.068 0.066 -0.134 -7.924 3.984 0.068 C7 #18 C2 #13 3.358 0.115 0.512 -0.397 -4.860 3.961 0.068 C7 #18 C6 #17 3.559 0.044 0.378 -0.334 -2.944 4.095 0.067 C8 #19 O5 #5 3.540 -0.046 0.180 -0.226 9.621 3.823 0.068 C8 #19 O6 #6 3.615 -0.058 0.138 -0.197 9.422 3.823 0.068 C8 #19 N2 #10 3.095 0.724 1.469 -0.745 -12.668 4.006 0.070 C8 #19 C3 #14 3.984 -0.068 0.063 -0.131 -2.966 3.961 0.068 C8 #19 C5 #16 3.189 0.615 1.293 -0.678 4.433 4.095 0.067 C8 #19 C6 #17 4.335 -0.060 0.032 -0.092 -3.314 4.095 0.067 C9 #20 O5 #5 4.325 -0.047 0.014 -0.061 7.895 3.823 0.068 C9 #20 N2 #10 3.790 -0.060 0.141 -0.201 -10.374 4.006 0.070 C9 #20 N3 #11 4.639 -0.043 0.010 -0.053 -11.837 4.006 0.070 C9 #20 C1 #12 4.350 -0.055 0.022 -0.076 -7.466 3.984 0.068 C9 #20 C2 #13 3.995 -0.067 0.061 -0.128 -5.598 3.961 0.068 C9 #20 C3 #14 3.701 -0.052 0.159 -0.211 -3.190 3.961 0.068 C9 #20 C5 #16 3.026 1.261 2.209 -0.948 4.667 4.095 0.067 C9 #20 C6 #17 3.795 -0.046 0.174 -0.220 -3.779 4.095 0.067 C10 #21 O1 #1 3.182 0.106 0.491 -0.385 0.000 3.747 0.067 C10 #21 N1 #9 3.845 -0.066 0.110 -0.176 0.000 3.984 0.070 C10 #21 N3 #11 4.426 -0.052 0.018 -0.070 0.000 3.984 0.070 C10 #21 C4 #15 3.225 0.261 0.758 -0.497 0.000 3.938 0.068 C10 #21 C5 #16 3.574 0.024 0.337 -0.312 0.000 4.075 0.067 C10 #21 C6 #17 3.296 0.325 0.853 -0.528 0.000 4.075 0.067 C10 #21 C7 #18 3.272 0.217 0.686 -0.469 0.000 3.961 0.068 C10 #21 C8 #19 4.562 -0.043 0.011 -0.054 0.000 3.961 0.068 C10 #21 C9 #20 3.435 0.050 0.393 -0.343 0.000 3.961 0.068 H2 #22 O1 #1 2.220 -0.008 0.063 -0.071 -33.357 2.443 0.019 H2 #22 N1 #9 3.474 -0.031 0.019 -0.050 30.143 3.321 0.034 H2 #22 C1 #12 2.411 0.707 1.204 -0.498 20.021 3.299 0.033 H2 #22 C3 #14 3.243 -0.033 0.038 -0.071 7.267 3.276 0.033 H2 #22 C10 #21 2.688 0.122 0.361 -0.239 0.000 3.276 0.033 H3 #23 O2 #2 2.696 0.164 0.440 -0.275 0.000 3.325 0.035 H3 #23 O3 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034 H3 #23 O4 #4 2.356 1.226 1.918 -0.692 0.000 3.368 0.034 H3 #23 O5 #5 2.787 0.107 0.343 -0.236 0.000 3.368 0.034 H3 #23 N2 #10 2.900 0.200 0.455 -0.254 0.000 3.667 0.028 H3 #23 C1 #12 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027 H3 #23 C5 #16 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025 H3 #23 C6 #17 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025 H3 #23 C7 #18 2.653 0.598 1.017 -0.419 0.000 3.633 0.027 H3 #23 C9 #20 3.901 -0.023 0.011 -0.034 0.000 3.633 0.027 H3 #23 C10 #21 2.771 0.305 0.610 -0.306 0.000 3.599 0.028 H5 #24 O6 #6 2.530 0.525 0.964 -0.439 -10.038 3.368 0.034 H5 #24 O7 #7 2.670 0.239 0.550 -0.311 -9.523 3.368 0.034 H5 #24 O8 #8 3.503 -0.033 0.021 -0.053 -7.291 3.368 0.034 H5 #24 N2 #10 2.774 0.386 0.724 -0.338 10.582 3.667 0.028 H5 #24 N3 #11 2.578 0.936 1.475 -0.540 11.878 3.667 0.028 H5 #24 C1 #12 3.468 -0.025 0.049 -0.074 5.252 3.633 0.027 H5 #24 C3 #14 3.551 -0.028 0.033 -0.061 2.492 3.599 0.028 H5 #24 C7 #18 2.971 0.109 0.312 -0.203 -2.412 3.633 0.027 H5 #24 C8 #19 3.063 0.054 0.221 -0.167 -3.201 3.633 0.027 H5 #24 C9 #20 3.214 0.004 0.126 -0.122 -3.053 3.633 0.027 H7 #25 O5 #5 2.761 0.130 0.381 -0.251 -6.143 3.368 0.034 H7 #25 N1 #9 3.932 -0.024 0.011 -0.035 6.670 3.667 0.028 H7 #25 N2 #10 2.843 0.272 0.561 -0.289 6.886 3.667 0.028 H7 #25 C2 #13 3.572 -0.028 0.031 -0.059 3.126 3.599 0.028 H7 #25 C3 #14 2.655 0.539 0.941 -0.402 2.211 3.599 0.028 H7 #25 C5 #16 3.498 -0.015 0.068 -0.083 -2.023 3.793 0.025 H7 #25 C10 #21 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028 H7 #25 H3 #23 2.294 0.224 0.454 -0.230 0.000 2.970 0.022 H81 #26 O6 #6 3.199 -0.030 0.066 -0.096 -5.314 3.368 0.034 H81 #26 N2 #10 3.069 0.066 0.243 -0.176 8.516 3.667 0.028 H81 #26 C4 #15 2.895 0.151 0.382 -0.231 4.003 3.599 0.028 H81 #26 C5 #16 3.006 0.171 0.393 -0.222 -3.132 3.793 0.025 H81 #26 H5 #24 2.520 0.036 0.161 -0.126 1.938 2.970 0.022 H81 #26 H7 #25 3.116 -0.020 0.012 -0.031 0.787 2.970 0.022 H82 #27 N2 #10 3.720 -0.027 0.023 -0.050 7.045 3.667 0.028 H82 #27 C4 #15 3.543 -0.028 0.034 -0.062 3.281 3.599 0.028 H82 #27 H7 #25 2.474 0.058 0.199 -0.142 0.987 2.970 0.022 H91 #28 C4 #15 3.608 -0.028 0.027 -0.055 3.223 3.599 0.028 H91 #28 C5 #16 4.044 -0.022 0.011 -0.032 -2.337 3.793 0.025 H91 #28 C10 #21 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028 H91 #28 H7 #25 2.520 0.035 0.161 -0.126 0.969 2.970 0.022 H91 #28 H81 #26 3.093 -0.020 0.013 -0.033 0.792 2.970 0.022 H91 #28 H82 #27 2.506 0.042 0.172 -0.130 0.975 2.970 0.022 H92 #29 N3 #11 3.846 -0.026 0.015 -0.041 7.123 3.667 0.028 H92 #29 C4 #15 2.993 0.077 0.263 -0.186 3.874 3.599 0.028 H92 #29 C5 #16 2.732 0.630 1.040 -0.410 -3.440 3.793 0.025 H92 #29 C6 #17 3.266 0.025 0.155 -0.130 2.191 3.793 0.025 H92 #29 C10 #21 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H92 #29 H5 #24 2.827 -0.019 0.040 -0.060 1.731 2.970 0.022 H92 #29 H81 #26 2.498 0.045 0.178 -0.133 0.977 2.970 0.022 H92 #29 H82 #27 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022 H101 #30 O1 #1 3.095 -0.030 0.075 -0.106 0.000 3.280 0.036 H101 #30 O2 #2 2.490 0.559 1.018 -0.459 0.000 3.325 0.035 H101 #30 C1 #12 2.811 0.278 0.567 -0.290 0.000 3.633 0.027 H101 #30 C3 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H101 #30 C6 #17 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025 H101 #30 H2 #22 2.464 0.004 0.099 -0.095 0.000 2.792 0.021 H102 #31 O1 #1 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036 H102 #31 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H102 #31 C1 #12 2.658 0.584 0.999 -0.414 0.000 3.633 0.027 H102 #31 C3 #14 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H102 #31 C4 #15 3.086 0.033 0.185 -0.153 0.000 3.599 0.028 H102 #31 C5 #16 3.189 0.052 0.204 -0.152 0.000 3.793 0.025 H102 #31 C6 #17 3.017 0.161 0.378 -0.217 0.000 3.793 0.025 H102 #31 C7 #18 2.874 0.197 0.448 -0.251 0.000 3.633 0.027 H102 #31 C8 #19 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027 H102 #31 C9 #20 2.614 0.715 1.176 -0.461 0.000 3.633 0.027 H102 #31 H91 #28 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H102 #31 H92 #29 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H103 #32 O2 #2 2.699 0.161 0.434 -0.273 0.000 3.325 0.035 H103 #32 C1 #12 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027 H103 #32 C3 #14 2.736 0.364 0.695 -0.331 0.000 3.599 0.028 H103 #32 C4 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H103 #32 C7 #18 3.224 0.001 0.121 -0.119 0.000 3.633 0.027 H103 #32 C9 #20 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 H103 #32 H3 #23 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H103 #32 H7 #25 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIPVOM RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39 N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63 C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3 O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5 H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5 H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5 H762 #25 5 H763 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC H762 #25 HC H763 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710 N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026 C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806 O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000 N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000 C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000 O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.84100 Bond Stretching 2.75846 Angle Bending 18.17370 Out-of-Plane Bending -1.89218 Stretch-Bend -0.39963 Bond Torsion Rotatable Bonds -2.10138 Ring Bonds 2.03774 Total Torsion -0.06365 Nonbonded vdW Repulsion 27.41545 vdW Attraction -18.65806 Net vdW 8.75739 Electrostatic -30.17511 RMS gradient = 1.51E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N11 #1 N21 #2 9 9 0 1.279 1.243 0.036 0.616 7.256 N11 #1 C711 #8 9 63 1 1.351 1.345 0.006 0.017 6.824 N21 #2 N31 #3 9 10 0 1.406 1.347 0.059 0.985 4.480 N31 #3 N41 #4 10 39 0 1.340 1.352 -0.012 0.047 4.382 N31 #3 C311 #9 10 1 0 1.439 1.436 0.003 0.003 4.664 N41 #4 N51 #5 39 65 0 1.324 1.339 -0.015 0.093 5.513 N41 #4 C711 #8 39 63 0 1.335 1.364 -0.029 0.394 6.301 N51 #5 C61 #6 65 64 0 1.350 1.335 0.015 0.137 8.258 C61 #6 C71 #7 64 64 0 1.442 1.418 0.024 0.170 4.313 C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518 C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118 C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.058 5.288 C311 #9 H311 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C311 #9 H321 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C311 #9 H331 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C611 #10 H611 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C611 #10 H621 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C611 #10 H631 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 O721 #11 C731 #12 7 3 0 1.225 1.222 0.003 0.008 12.950 C731 #12 O741 #13 3 6 0 1.363 1.355 0.008 0.026 5.801 O741 #13 C751 #14 6 1 0 1.432 1.418 0.014 0.067 5.047 C751 #14 C761 #15 1 1 0 1.516 1.508 0.008 0.020 4.258 C751 #14 H751 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C751 #14 H752 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C761 #15 H761 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C761 #15 H762 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C761 #15 H763 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.7585 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N21 N11 #1 C711 9 9 63 1 108.201 112.325 -4.124 0.506 1.320 N11 N21 #2 N31 9 9 10 0 108.823 109.154 -0.331 0.004 1.518 N21 N31 #3 N41 9 10 39 0 105.895 115.309 -9.414 2.712 1.310 N21 N31 #3 C311 9 10 1 0 116.786 117.005 -0.219 0.001 1.132 N41 N31 #3 C311 39 10 1 0 122.335 120.838 1.497 0.052 1.060 N31 N41 #4 N51 10 39 65 0 135.608 124.961 10.647 2.572 1.118 N31 N41 #4 C711 10 39 63 0 107.483 119.788 -12.305 3.998 1.109 N51 N41 #4 C711 65 39 63 0 116.850 112.087 4.763 0.617 1.284 N41 N51 #5 C61 39 65 64 0 101.599 101.550 0.049 0.000 1.738 N51 C61 #6 C71 65 64 64 0 112.362 113.570 -1.208 0.030 0.916 N51 C61 #6 C611 65 64 1 0 120.037 120.640 -0.603 0.008 0.963 C71 C61 #6 C611 64 64 1 0 127.601 128.061 -0.460 0.004 0.766 C61 C71 #7 C711 64 64 63 0 102.977 108.239 -5.262 0.545 0.866 C61 C71 #7 C731 64 64 3 1 128.804 128.286 0.518 0.005 0.774 C711 C71 #7 C731 63 64 3 1 128.219 124.890 3.329 0.196 0.828 N11 C711 #8 N41 9 63 39 1 109.256 121.741 -12.485 3.967 1.068 N11 C711 #8 C71 9 63 64 1 144.532 134.237 10.295 1.734 0.804 N41 C711 #8 C71 39 63 64 0 106.211 107.255 -1.044 0.020 0.813 N31 C311 #9 H311 10 1 5 0 109.711 107.646 2.065 0.068 0.740 N31 C311 #9 H321 10 1 5 0 109.074 107.646 1.428 0.033 0.740 N31 C311 #9 H331 10 1 5 0 109.396 107.646 1.750 0.049 0.740 H311 C311 #9 H321 5 1 5 0 109.788 108.836 0.952 0.010 0.516 H311 C311 #9 H331 5 1 5 0 109.903 108.836 1.067 0.013 0.516 H321 C311 #9 H331 5 1 5 0 108.950 108.836 0.114 0.000 0.516 C61 C611 #10 H611 64 1 5 0 110.400 110.457 -0.057 0.000 0.622 C61 C611 #10 H621 64 1 5 0 110.402 110.457 -0.055 0.000 0.622 C61 C611 #10 H631 64 1 5 0 111.485 110.457 1.028 0.014 0.622 H611 C611 #10 H621 5 1 5 0 108.638 108.836 -0.198 0.000 0.516 H611 C611 #10 H631 5 1 5 0 107.907 108.836 -0.929 0.010 0.516 H621 C611 #10 H631 5 1 5 0 107.907 108.836 -0.929 0.010 0.516 C71 C731 #12 O721 64 3 7 1 122.906 124.133 -1.227 0.036 1.071 C71 C731 #12 O741 64 3 6 1 112.876 111.993 0.883 0.022 1.267 O721 C731 #12 O741 7 3 6 0 124.218 124.425 -0.207 0.001 1.155 C731 O741 #13 C751 3 6 1 0 114.572 108.055 6.517 0.820 0.923 O741 C751 #14 C761 6 1 1 0 108.149 108.133 0.016 0.000 0.992 O741 C751 #14 H751 6 1 5 0 109.739 108.577 1.162 0.023 0.781 O741 C751 #14 H752 6 1 5 0 109.737 108.577 1.160 0.023 0.781 C761 C751 #14 H751 1 1 5 0 109.729 110.549 -0.820 0.009 0.636 C761 C751 #14 H752 1 1 5 0 109.733 110.549 -0.816 0.009 0.636 H751 C751 #14 H752 5 1 5 0 109.732 108.836 0.896 0.009 0.516 C751 C761 #15 H761 1 1 5 0 110.609 110.549 0.060 0.000 0.636 C751 C761 #15 H762 1 1 5 0 110.909 110.549 0.360 0.002 0.636 C751 C761 #15 H763 1 1 5 0 110.606 110.549 0.057 0.000 0.636 H761 C761 #15 H762 5 1 5 0 108.856 108.836 0.020 0.000 0.516 H761 C761 #15 H763 5 1 5 0 106.893 108.836 -1.943 0.043 0.516 H762 C761 #15 H763 5 1 5 0 108.857 108.836 0.021 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 18.1737 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N21 N11 #1 C711 9 9 63 2 108.201 -4.124 0.036 -0.111 0.300 C711 N11 #1 N21 63 9 9 2 108.201 -4.124 0.006 -0.019 0.300 N11 N21 #2 N31 9 9 10 0 108.823 -0.331 0.036 -0.009 0.300 N31 N21 #2 N11 10 9 9 0 108.823 -0.331 0.059 -0.015 0.300 N21 N31 #3 N41 9 10 39 0 105.895 -9.414 0.059 -0.416 0.300 N41 N31 #3 N21 39 10 9 0 105.895 -9.414 -0.012 0.085 0.300 N21 N31 #3 C311 9 10 1 0 116.786 -0.219 0.059 -0.010 0.300 C311 N31 #3 N21 1 10 9 0 116.786 -0.219 0.003 -0.001 0.300 N41 N31 #3 C311 39 10 1 0 122.335 1.497 -0.012 -0.014 0.300 C311 N31 #3 N41 1 10 39 0 122.335 1.497 0.003 0.004 0.300 N31 N41 #4 N51 10 39 65 0 135.608 10.647 -0.012 -0.096 0.300 N51 N41 #4 N31 65 39 10 0 135.608 10.647 -0.015 -0.121 0.300 N31 N41 #4 C711 10 39 63 0 107.483 -12.305 -0.012 0.111 0.300 C711 N41 #4 N31 63 39 10 0 107.483 -12.305 -0.029 0.265 0.300 N51 N41 #4 C711 65 39 63 0 116.850 4.763 -0.015 -0.091 0.506 C711 N41 #4 N51 63 39 65 0 116.850 4.763 -0.029 -0.254 0.741 N41 N51 #5 C61 39 65 64 0 101.599 0.049 -0.015 -0.001 0.528 C61 N51 #5 N41 64 65 39 0 101.599 0.049 0.015 0.001 0.644 N51 C61 #6 C71 65 64 64 0 112.362 -1.208 0.015 -0.019 0.403 C71 C61 #6 N51 64 64 65 0 112.362 -1.208 0.024 -0.006 0.079 N51 C61 #6 C611 65 64 1 0 120.037 -0.603 0.015 -0.007 0.300 C611 C61 #6 N51 1 64 65 0 120.037 -0.603 0.017 -0.008 0.300 C71 C61 #6 C611 64 64 1 0 127.601 -0.460 0.024 -0.008 0.300 C611 C61 #6 C71 1 64 64 0 127.601 -0.460 0.017 -0.006 0.300 C61 C71 #7 C711 64 64 63 0 102.977 -5.262 0.024 -0.010 0.030 C711 C71 #7 C61 63 64 64 0 102.977 -5.262 -0.005 0.013 0.206 C61 C71 #7 C731 64 64 3 1 128.804 0.518 0.024 0.009 0.300 C731 C71 #7 C61 3 64 64 1 128.804 0.518 0.012 0.005 0.300 C711 C71 #7 C731 63 64 3 1 128.219 3.329 -0.005 -0.012 0.300 C731 C71 #7 C711 3 64 63 1 128.219 3.329 0.012 0.031 0.300 N11 C711 #8 N41 9 63 39 1 109.256 -12.485 0.006 -0.056 0.300 N41 C711 #8 N11 39 63 9 1 109.256 -12.485 -0.029 0.269 0.300 N11 C711 #8 C71 9 63 64 1 144.532 10.295 0.006 0.046 0.300 C71 C711 #8 N11 64 63 9 1 144.532 10.295 -0.005 -0.037 0.300 N41 C711 #8 C71 39 63 64 0 106.211 -1.044 -0.029 0.032 0.422 C71 C711 #8 N41 64 63 39 0 106.211 -1.044 -0.005 0.005 0.409 N31 C311 #9 H311 10 1 5 0 109.711 2.065 0.003 0.004 0.261 H311 C311 #9 N31 5 1 10 0 109.711 2.065 0.001 0.000 0.043 N31 C311 #9 H321 10 1 5 0 109.074 1.428 0.003 0.003 0.261 H321 C311 #9 N31 5 1 10 0 109.074 1.428 0.001 0.000 0.043 N31 C311 #9 H331 10 1 5 0 109.396 1.750 0.003 0.004 0.261 H331 C311 #9 N31 5 1 10 0 109.396 1.750 0.001 0.000 0.043 H311 C311 #9 H321 5 1 5 0 109.788 0.952 0.001 0.000 0.115 H321 C311 #9 H311 5 1 5 0 109.788 0.952 0.001 0.000 0.115 H311 C311 #9 H331 5 1 5 0 109.903 1.067 0.001 0.000 0.115 H331 C311 #9 H311 5 1 5 0 109.903 1.067 0.001 0.000 0.115 H321 C311 #9 H331 5 1 5 0 108.950 0.114 0.001 0.000 0.115 H331 C311 #9 H321 5 1 5 0 108.950 0.114 0.001 0.000 0.115 C61 C611 #10 H611 64 1 5 0 110.400 -0.057 0.017 -0.001 0.300 H611 C611 #10 C61 5 1 64 0 110.400 -0.057 0.002 0.000 0.100 C61 C611 #10 H621 64 1 5 0 110.402 -0.055 0.017 -0.001 0.300 H621 C611 #10 C61 5 1 64 0 110.402 -0.055 0.002 0.000 0.100 C61 C611 #10 H631 64 1 5 0 111.485 1.028 0.017 0.013 0.300 H631 C611 #10 C61 5 1 64 0 111.485 1.028 0.002 0.001 0.100 H611 C611 #10 H621 5 1 5 0 108.638 -0.198 0.002 0.000 0.115 H621 C611 #10 H611 5 1 5 0 108.638 -0.198 0.002 0.000 0.115 H611 C611 #10 H631 5 1 5 0 107.907 -0.929 0.002 0.000 0.115 H631 C611 #10 H611 5 1 5 0 107.907 -0.929 0.002 -0.001 0.115 H621 C611 #10 H631 5 1 5 0 107.907 -0.929 0.002 0.000 0.115 H631 C611 #10 H621 5 1 5 0 107.907 -0.929 0.002 -0.001 0.115 C71 C731 #12 O721 64 3 7 2 122.906 -1.227 0.012 -0.012 0.300 O721 C731 #12 C71 7 3 64 2 122.906 -1.227 0.003 -0.003 0.300 C71 C731 #12 O741 64 3 6 2 112.876 0.883 0.012 0.008 0.300 O741 C731 #12 C71 6 3 64 2 112.876 0.883 0.008 0.005 0.300 O721 C731 #12 O741 7 3 6 0 124.218 -0.207 0.003 -0.001 0.578 O741 C731 #12 O721 6 3 7 0 124.218 -0.207 0.008 -0.002 0.494 C731 O741 #13 C751 3 6 1 0 114.572 6.517 0.008 0.033 0.252 C751 O741 #13 C731 1 6 3 0 114.572 6.517 0.014 -0.035 -0.153 O741 C751 #14 C761 6 1 1 0 108.149 0.016 0.014 0.000 0.417 C761 C751 #14 O741 1 1 6 0 108.149 0.016 0.008 0.000 0.173 O741 C751 #14 H751 6 1 5 0 109.739 1.162 0.014 0.018 0.436 H751 C751 #14 O741 5 1 6 0 109.739 1.162 0.003 0.000 0.013 O741 C751 #14 H752 6 1 5 0 109.737 1.160 0.014 0.018 0.436 H752 C751 #14 O741 5 1 6 0 109.737 1.160 0.003 0.000 0.013 C761 C751 #14 H751 1 1 5 0 109.729 -0.820 0.008 -0.004 0.227 H751 C751 #14 C761 5 1 1 0 109.729 -0.820 0.003 0.000 0.070 C761 C751 #14 H752 1 1 5 0 109.733 -0.816 0.008 -0.004 0.227 H752 C751 #14 C761 5 1 1 0 109.733 -0.816 0.003 0.000 0.070 H751 C751 #14 H752 5 1 5 0 109.732 0.896 0.003 0.001 0.115 H752 C751 #14 H751 5 1 5 0 109.732 0.896 0.003 0.001 0.115 C751 C761 #15 H761 1 1 5 0 110.609 0.060 0.008 0.000 0.227 H761 C761 #15 C751 5 1 1 0 110.609 0.060 0.002 0.000 0.070 C751 C761 #15 H762 1 1 5 0 110.909 0.360 0.008 0.002 0.227 H762 C761 #15 C751 5 1 1 0 110.909 0.360 0.001 0.000 0.070 C751 C761 #15 H763 1 1 5 0 110.606 0.057 0.008 0.000 0.227 H763 C761 #15 C751 5 1 1 0 110.606 0.057 0.002 0.000 0.070 H761 C761 #15 H762 5 1 5 0 108.856 0.020 0.002 0.000 0.115 H762 C761 #15 H761 5 1 5 0 108.856 0.020 0.001 0.000 0.115 H761 C761 #15 H763 5 1 5 0 106.893 -1.943 0.002 -0.001 0.115 H763 C761 #15 H761 5 1 5 0 106.893 -1.943 0.002 -0.001 0.115 H762 C761 #15 H763 5 1 5 0 108.857 0.021 0.001 0.000 0.115 H763 C761 #15 H762 5 1 5 0 108.857 0.021 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3996 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N21 N31 N41 C311 #9 9 10 39 1 34.964 -0.536 -0.020 N21 N31 C311 N41 #4 9 10 1 39 -38.127 -0.637 -0.020 N41 N31 C311 N21 #2 39 10 1 9 40.716 -0.727 -0.020 N31 N41 N51 C711 #8 10 39 65 63 2.884 0.004 0.020 N31 N41 C711 N51 #5 10 39 63 65 -2.115 0.002 0.020 N51 N41 C711 N31 #3 65 39 63 10 2.261 0.002 0.020 N51 C61 C71 C611 #10 65 64 64 1 -0.124 0.000 0.040 N51 C61 C611 C71 #7 65 64 1 64 0.132 0.000 0.040 C71 C61 C611 N51 #5 64 64 1 65 -0.145 0.000 0.040 C61 C71 C711 C731 #12 64 64 63 3 0.000 0.000 0.040 C61 C71 C731 C711 #8 64 64 3 63 0.000 0.000 0.040 C711 C71 C731 C61 #6 63 64 3 64 0.000 0.000 0.040 N11 C711 N41 C71 #7 9 63 39 64 -0.113 0.000 0.050 N11 C711 C71 N41 #4 9 63 64 39 0.184 0.000 0.050 N41 C711 C71 N11 #1 39 63 64 9 -0.111 0.000 0.050 C71 C731 O721 O741 #13 64 3 7 6 -0.078 0.000 0.127 C71 C731 O741 O721 #11 64 3 6 7 0.071 0.000 0.127 O721 C731 O741 C71 #7 7 3 6 64 -0.079 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8922 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N11 N21 #2 N31 #3 N41 9 9 10 39 0 -6.081 0.067 0.000 6.000 0.000 N11 N21 #2 N31 #3 C311 9 9 10 1 0 -146.144 1.862 0.000 6.000 0.000 N11 C711 #8 N41 #4 N31 9 63 39 10 0 -2.224 0.006 0.000 4.000 0.000 N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.854 0.000 0.000 4.000 0.000 N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.932 0.000 0.000 7.000 0.000 N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.113 0.000 0.000 7.000 0.000 N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.682 0.002 0.000 1.800 0.000 N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.123 0.002 0.000 1.800 0.000 N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.131 0.000 0.000 0.000 0.000 N21 N31 #3 N41 #4 C711 9 10 39 63 0 4.893 0.000 0.000 0.000 0.000 N21 N31 #3 C311 #9 H311 9 10 1 5 0 67.515 0.011 0.000 0.000 0.300 N21 N31 #3 C311 #9 H321 9 10 1 5 0 -52.775 0.011 0.000 0.000 0.300 N21 N31 #3 C311 #9 H331 9 10 1 5 0 -171.854 0.013 0.000 0.000 0.300 N31 N21 #2 N11 #1 C711 10 9 9 63 0 4.747 0.082 0.000 12.000 0.000 N31 N41 #4 N51 #5 C61 10 39 65 64 0 -177.039 0.011 0.000 4.000 0.000 N31 N41 #4 C711 #8 C71 10 39 63 64 0 177.894 0.005 0.000 4.000 0.000 N41 N31 #3 C311 #9 H311 39 10 1 5 0 -65.538 0.006 0.000 0.000 0.300 N41 N31 #3 C311 #9 H321 39 10 1 5 0 174.171 0.007 0.000 0.000 0.300 N41 N31 #3 C311 #9 H331 39 10 1 5 0 55.093 0.005 0.000 0.000 0.300 N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.173 0.000 0.000 7.000 0.000 N41 N51 #5 C61 #6 C611 39 65 64 1 0 -179.970 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.124 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.921 0.000 0.000 7.000 0.000 N51 N41 #4 N31 #3 C311 65 39 10 1 0 -40.838 0.000 0.000 0.000 0.000 N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.264 0.000 0.000 4.000 0.000 N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.033 0.000 0.000 7.000 0.000 N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.922 0.000 0.000 7.000 0.000 N51 C61 #6 C611 #10 H611 65 64 1 5 0 120.045 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.815 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.115 0.000 0.000 0.000 0.000 C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.272 0.000 0.000 4.000 0.000 C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.149 0.000 0.000 2.500 0.000 C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.935 0.000 0.000 2.500 0.000 C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.122 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.018 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.948 0.000 0.000 0.000 0.000 C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.914 0.000 0.000 5.500 0.000 C711 N41 #4 N31 #3 C311 63 39 10 1 0 142.186 0.000 0.000 0.000 0.000 C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.876 0.000 0.000 7.000 0.000 C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.907 0.000 0.000 2.500 0.000 C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.008 0.000 0.000 2.500 0.000 C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.078 0.000 0.000 7.000 0.000 O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.171 -0.253 0.682 7.184 -0.935 C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.929 0.000 -0.547 0.000 0.320 C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.256 0.428 0.572 0.000 -0.304 C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.395 0.427 0.572 0.000 -0.304 O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.116 0.295 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H762 6 1 1 5 0 180.000 0.000 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.117 0.295 -0.654 1.072 0.279 H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.563 -0.839 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.321 -0.834 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.796 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.794 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.322 -0.834 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.561 -0.839 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.0636 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.519 8.757 27.415 -18.658 -30.175 -2.101 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N51 #5 N11 #1 3.420 -0.002 0.305 -0.307 6.393 3.841 0.072 N51 #5 N21 #2 3.510 -0.037 0.222 -0.259 3.065 3.841 0.072 C61 #6 N11 #1 3.551 0.009 0.304 -0.295 -0.939 4.015 0.066 C61 #6 N21 #2 4.085 -0.065 0.053 -0.118 -0.537 4.015 0.066 C61 #6 N31 #3 3.409 0.144 0.563 -0.419 -2.935 4.055 0.068 C71 #7 N21 #2 3.503 0.036 0.359 -0.323 0.374 4.015 0.066 C71 #7 N31 #3 3.352 0.215 0.683 -0.468 2.381 4.055 0.068 C311 #9 N11 #1 3.432 0.003 0.304 -0.301 -2.704 3.867 0.069 C311 #9 N51 #5 3.158 0.358 0.922 -0.563 -16.470 3.914 0.070 C311 #9 C61 #6 4.327 -0.059 0.031 -0.090 2.454 4.075 0.067 C311 #9 C71 #7 4.534 -0.049 0.017 -0.066 -1.870 4.075 0.067 C311 #9 C711 #8 3.443 0.124 0.522 -0.398 -0.548 4.075 0.067 C611 #10 N41 #4 3.500 0.011 0.325 -0.313 9.012 3.961 0.070 C611 #10 C711 #8 3.658 -0.014 0.255 -0.269 -0.311 4.075 0.067 O721 #11 C61 #6 3.014 0.664 1.328 -0.664 -4.994 3.916 0.061 O721 #11 C711 #8 3.631 -0.042 0.157 -0.199 0.987 3.916 0.061 O721 #11 C611 #10 3.076 0.243 0.722 -0.479 -10.958 3.747 0.067 C731 #12 N11 #1 3.384 0.045 0.388 -0.343 -7.366 3.892 0.069 C731 #12 N41 #4 3.577 -0.015 0.267 -0.282 39.268 3.984 0.070 C731 #12 N51 #5 3.717 -0.059 0.145 -0.203 -37.664 3.938 0.070 C731 #12 C611 #10 3.254 0.245 0.731 -0.486 10.997 3.961 0.068 O741 #13 N11 #1 3.116 0.129 0.560 -0.430 5.683 3.682 0.073 O741 #13 N41 #4 4.117 -0.058 0.025 -0.082 -24.318 3.799 0.070 O741 #13 C61 #6 3.733 -0.055 0.122 -0.177 -3.051 3.936 0.063 O741 #13 C711 #8 2.828 1.655 2.717 -1.062 0.953 3.936 0.063 C751 #14 N11 #1 4.464 -0.043 0.011 -0.054 -2.596 3.867 0.069 C751 #14 C71 #7 3.644 -0.008 0.268 -0.276 -1.624 4.075 0.067 C751 #14 C711 #8 4.259 -0.062 0.038 -0.100 -0.552 4.075 0.067 C751 #14 O721 #11 2.663 1.990 3.199 -1.209 -14.652 3.747 0.067 C761 #15 O721 #11 4.156 -0.050 0.017 -0.067 0.000 3.747 0.067 C761 #15 C731 #12 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068 H311 #16 N11 #1 3.620 -0.030 0.019 -0.049 0.000 3.489 0.031 H311 #16 N21 #2 2.758 0.226 0.512 -0.286 0.000 3.489 0.031 H311 #16 N41 #4 2.784 0.330 0.648 -0.318 0.000 3.633 0.028 H311 #16 N51 #5 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030 H311 #16 C711 #8 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025 H321 #17 N21 #2 2.642 0.427 0.805 -0.378 0.000 3.489 0.031 H321 #17 N41 #4 3.316 -0.014 0.089 -0.103 0.000 3.633 0.028 H331 #18 N21 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031 H331 #18 N41 #4 2.712 0.470 0.847 -0.377 0.000 3.633 0.028 H331 #18 N51 #5 2.987 0.068 0.255 -0.187 0.000 3.563 0.030 H331 #18 C711 #8 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025 H611 #19 N51 #5 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030 H611 #19 C71 #7 2.956 0.223 0.470 -0.247 0.000 3.793 0.025 H611 #19 O721 #11 2.881 0.012 0.180 -0.168 0.000 3.280 0.036 H611 #19 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H621 #20 N51 #5 3.175 -0.001 0.124 -0.126 0.000 3.563 0.030 H621 #20 C71 #7 2.956 0.223 0.471 -0.248 0.000 3.793 0.025 H621 #20 O721 #11 2.883 0.011 0.179 -0.168 0.000 3.280 0.036 H621 #20 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H631 #21 N41 #4 3.829 -0.026 0.014 -0.040 0.000 3.633 0.028 H631 #21 N51 #5 2.568 0.758 1.252 -0.494 0.000 3.563 0.030 H631 #21 C71 #7 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025 H751 #22 C71 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H751 #22 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036 H751 #22 C731 #12 2.635 0.650 1.089 -0.438 0.000 3.633 0.027 H752 #23 C71 #7 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025 H752 #23 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036 H752 #23 C731 #12 2.636 0.648 1.085 -0.437 0.000 3.633 0.027 H761 #24 O741 #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035 H761 #24 H751 #22 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H761 #24 H752 #23 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H762 #25 O741 #13 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H762 #25 H751 #22 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H762 #25 H752 #23 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H763 #26 O741 #13 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H763 #26 H751 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H763 #26 H752 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIPYAB10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42 N5 #17 42 N6 #18 42 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP N5 #17 NSP N6 #18 NSP OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130 C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492 C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492 N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557 N5 #17 -0.557 N6 #18 -0.557 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 N5 #17 0.000 N6 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.87235 Bond Stretching 1.50269 Angle Bending 65.40733 Out-of-Plane Bending 0.00000 Stretch-Bend -4.40711 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 2.91300 Total Torsion 2.91300 Nonbonded vdW Repulsion 17.75524 vdW Attraction -16.48629 Net vdW 1.26895 Electrostatic -31.81251 RMS gradient = 2.58E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 1 1.399 1.430 -0.031 0.393 5.310 C1 #1 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310 C1 #1 C4 #4 2 2 0 1.322 1.333 -0.011 0.090 9.505 C2 #2 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310 C2 #2 C5 #5 2 2 0 1.322 1.333 -0.011 0.090 9.505 C3 #3 C6 #6 2 2 0 1.322 1.333 -0.011 0.090 9.505 C4 #4 C7 #7 2 4 1 1.419 1.415 0.004 0.007 5.657 C4 #4 C8 #8 2 4 1 1.419 1.415 0.004 0.007 5.657 C5 #5 C9 #9 2 4 1 1.419 1.415 0.004 0.007 5.657 C5 #5 C10 #10 2 4 1 1.419 1.415 0.004 0.007 5.657 C6 #6 C11 #11 2 4 1 1.419 1.415 0.004 0.007 5.657 C6 #6 C12 #12 2 4 1 1.419 1.415 0.004 0.007 5.657 C7 #7 N1 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582 C8 #8 N2 #14 4 42 0 1.159 1.160 -0.001 0.002 16.582 C9 #9 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582 C10 #10 N4 #16 4 42 0 1.159 1.160 -0.001 0.002 16.582 C11 #11 N5 #17 4 42 0 1.159 1.160 -0.001 0.002 16.582 C12 #12 N6 #18 4 42 0 1.159 1.160 -0.001 0.002 16.582 TOTAL BOND STRAIN ENERGY = 1.5027 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173 C2 C1 #1 C4 2 2 2 1 150.000 121.550 28.450 10.622 0.747 C3 C1 #1 C4 2 2 2 1 150.000 121.550 28.450 10.622 0.747 C1 C2 #2 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173 C1 C2 #2 C5 2 2 2 1 150.001 121.550 28.451 10.622 0.747 C3 C2 #2 C5 2 2 2 1 150.000 121.550 28.450 10.622 0.747 C1 C3 #3 C2 2 2 2 6 60.000 60.549 -0.549 0.001 0.173 C1 C3 #3 C6 2 2 2 1 150.000 121.550 28.450 10.622 0.747 C2 C3 #3 C6 2 2 2 1 150.000 121.550 28.450 10.622 0.747 C1 C4 #4 C7 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C1 C4 #4 C8 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C7 C4 #4 C8 4 2 4 2 118.815 124.158 -5.343 0.540 0.832 C2 C5 #5 C9 2 2 4 1 120.592 121.053 -0.461 0.004 0.902 C2 C5 #5 C10 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C9 C5 #5 C10 4 2 4 2 118.815 124.158 -5.343 0.540 0.832 C3 C6 #6 C11 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C3 C6 #6 C12 2 2 4 1 120.592 121.053 -0.461 0.004 0.902 C11 C6 #6 C12 4 2 4 2 118.815 124.158 -5.343 0.540 0.832 C4 C7 #7 N1 2 4 42 1 179.356 180.000 -0.644 0.004 0.474 C4 C8 #8 N2 2 4 42 1 179.356 180.000 -0.644 0.004 0.474 C5 C9 #9 N3 2 4 42 1 179.355 180.000 -0.645 0.004 0.474 C5 C10 #10 N4 2 4 42 1 179.356 180.000 -0.644 0.004 0.474 C6 C11 #11 N5 2 4 42 1 179.356 180.000 -0.644 0.004 0.474 C6 C12 #12 N6 2 4 42 1 179.356 180.000 -0.644 0.004 0.474 TOTAL ANGLE STRAIN ENERGY = 65.4073 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C3 C1 #1 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C2 C1 #1 C4 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250 C4 C1 #1 C2 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219 C3 C1 #1 C4 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250 C4 C1 #1 C3 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219 C1 C2 #2 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C3 C2 #2 C1 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C1 C2 #2 C5 2 2 2 1 150.001 28.451 -0.031 -0.555 0.250 C5 C2 #2 C1 2 2 2 1 150.001 28.451 -0.011 -0.178 0.219 C3 C2 #2 C5 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250 C5 C2 #2 C3 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219 C1 C3 #3 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C2 C3 #3 C1 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C1 C3 #3 C6 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250 C6 C3 #3 C1 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219 C2 C3 #3 C6 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250 C6 C3 #3 C2 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219 C1 C4 #4 C7 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C7 C4 #4 C1 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C1 C4 #4 C8 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C8 C4 #4 C1 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C7 C4 #4 C8 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 C8 C4 #4 C7 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 C2 C5 #5 C9 2 2 4 2 120.592 -0.461 -0.011 0.004 0.300 C9 C5 #5 C2 4 2 2 2 120.592 -0.461 0.004 -0.001 0.300 C2 C5 #5 C10 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C10 C5 #5 C2 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C9 C5 #5 C10 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 C10 C5 #5 C9 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 C3 C6 #6 C11 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C11 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C3 C6 #6 C12 2 2 4 2 120.592 -0.461 -0.011 0.004 0.300 C12 C6 #6 C3 4 2 2 2 120.592 -0.461 0.004 -0.001 0.300 C11 C6 #6 C12 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 C12 C6 #6 C11 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -4.4071 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 C4 #4 2 2 2 2 0.000 0.000 0.020 C2 C1 C4 C3 #3 2 2 2 2 0.000 0.000 0.020 C3 C1 C4 C2 #2 2 2 2 2 0.000 0.000 0.020 C1 C2 C3 C5 #5 2 2 2 2 0.000 0.000 0.020 C1 C2 C5 C3 #3 2 2 2 2 0.000 0.000 0.020 C3 C2 C5 C1 #1 2 2 2 2 0.000 0.000 0.020 C1 C3 C2 C6 #6 2 2 2 2 0.000 0.000 0.020 C1 C3 C6 C2 #2 2 2 2 2 0.000 0.000 0.020 C2 C3 C6 C1 #1 2 2 2 2 0.000 0.000 0.020 C1 C4 C7 C8 #8 2 2 4 4 0.000 0.000 0.020 C1 C4 C8 C7 #7 2 2 4 4 0.000 0.000 0.020 C7 C4 C8 C1 #1 4 2 4 2 0.000 0.000 0.020 C2 C5 C9 C10 #10 2 2 4 4 0.000 0.000 0.020 C2 C5 C10 C9 #9 2 2 4 4 0.000 0.000 0.020 C9 C5 C10 C2 #2 4 2 4 2 0.000 0.000 0.020 C3 C6 C11 C12 #12 2 2 4 4 0.000 0.000 0.020 C3 C6 C12 C11 #11 2 2 4 4 0.000 0.000 0.020 C11 C6 C12 C3 #3 4 2 4 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C6 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877 C1 C2 #2 C5 #5 C9 2 2 2 4 0 0.002 0.000 0.000 12.000 0.000 C1 C2 #2 C5 #5 C10 2 2 2 4 0 179.997 0.000 0.000 12.000 0.000 C1 C3 #3 C2 #2 C5 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877 C1 C3 #3 C6 #6 C11 2 2 2 4 0 180.000 0.000 0.000 12.000 0.000 C1 C3 #3 C6 #6 C12 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000 C2 C1 #1 C3 #3 C6 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877 C2 C1 #1 C4 #4 C7 2 2 2 4 0 179.994 0.000 0.000 12.000 0.000 C2 C1 #1 C4 #4 C8 2 2 2 4 0 -0.006 0.000 0.000 12.000 0.000 C2 C3 #3 C1 #1 C4 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877 C2 C3 #3 C6 #6 C11 2 2 2 4 0 0.007 0.000 0.000 12.000 0.000 C2 C3 #3 C6 #6 C12 2 2 2 4 0 -179.998 0.000 0.000 12.000 0.000 C3 C1 #1 C2 #2 C5 2 2 2 2 1 180.000 0.000 0.094 1.621 0.877 C3 C1 #1 C4 #4 C7 2 2 2 4 0 0.002 0.000 0.000 12.000 0.000 C3 C1 #1 C4 #4 C8 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877 C3 C2 #2 C5 #5 C9 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 C3 C2 #2 C5 #5 C10 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000 C4 C1 #1 C2 #2 C5 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877 C4 C1 #1 C3 #3 C6 2 2 2 2 1 0.000 0.971 0.094 1.621 0.877 C5 C2 #2 C3 #3 C6 2 2 2 2 1 -0.004 0.971 0.094 1.621 0.877 TOTAL TORSION STRAIN ENERGY = 2.9130 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.544 1.269 17.755 -16.486 -31.813 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C6 #6 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C6 #6 C5 #5 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C7 #7 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C7 #7 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C7 #7 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C8 #8 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C8 #8 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C8 #8 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C9 #9 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C9 #9 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C9 #9 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C9 #9 C8 #8 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068 C10 #10 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C10 #10 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C10 #10 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C11 #11 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C11 #11 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C11 #11 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C11 #11 C10 #10 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068 C12 #12 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C12 #12 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C12 #12 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C12 #12 C7 #7 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068 N1 #13 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N1 #13 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N1 #13 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N1 #13 C8 #8 3.496 0.051 0.397 -0.346 -19.258 4.032 0.068 N1 #13 C12 #12 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N2 #14 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N2 #14 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N2 #14 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N2 #14 C7 #7 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N2 #14 C9 #9 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N2 #14 N1 #13 4.451 -0.047 0.012 -0.060 22.896 3.890 0.072 N3 #15 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N3 #15 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N3 #15 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N3 #15 C8 #8 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N3 #15 C10 #10 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N3 #15 N2 #14 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N4 #16 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N4 #16 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N4 #16 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N4 #16 C9 #9 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N4 #16 C11 #11 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N4 #16 N3 #15 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072 N5 #17 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N5 #17 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N5 #17 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N5 #17 C10 #10 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N5 #17 C12 #12 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N5 #17 N4 #16 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N6 #18 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N6 #18 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N6 #18 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N6 #18 C7 #7 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N6 #18 C11 #11 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N6 #18 N1 #13 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N6 #18 N5 #17 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CISMOG RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 13 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 4 2 EXOCYCLIC MULT BOND 5 3 EXOCYCLIC MULT BOND 11 14 EXOCYCLIC MULT BOND 8 10 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64 C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64 C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5 S1B #13 44 N2B #14 65 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC S1B #13 STHI N2B #14 N5A OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289 C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289 C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150 S1B #13 0.441 N2B #14 -0.510 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000 C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000 S1B #13 0.000 N2B #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.82537 Bond Stretching 3.37329 Angle Bending 15.95968 Out-of-Plane Bending 0.00000 Stretch-Bend -2.91451 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 22.66674 vdW Attraction -12.87313 Net vdW 9.79361 Electrostatic 6.61330 RMS gradient = 1.23E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.024 3.374 S1 #1 N2 #3 44 65 0 1.676 1.684 -0.008 0.016 3.374 N1 #2 C1 #4 65 64 0 1.325 1.335 -0.010 0.057 8.258 N2 #3 C2 #5 65 64 0 1.347 1.335 0.012 0.086 8.258 C1 #4 C2 #5 64 64 0 1.459 1.418 0.041 0.487 4.313 C1 #4 C1B #8 64 64 0 1.443 1.418 0.025 0.185 4.313 C2 #5 C3 #6 64 37 0 1.422 1.379 0.043 0.738 6.161 C3 #6 H1 #7 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #6 C3B #9 37 37 0 1.406 1.374 0.032 0.375 5.573 C1B #8 N1B #10 64 65 0 1.325 1.335 -0.010 0.057 8.258 C1B #8 C2B #11 64 64 0 1.459 1.418 0.041 0.486 4.313 C3B #9 C2B #11 37 64 0 1.422 1.379 0.043 0.737 6.161 C3B #9 H1B #12 37 5 0 1.086 1.084 0.002 0.001 5.306 N1B #10 S1B #13 65 44 0 1.674 1.684 -0.010 0.023 3.374 C2B #11 N2B #14 64 65 0 1.347 1.335 0.012 0.086 8.258 S1B #13 N2B #14 44 65 0 1.676 1.684 -0.008 0.016 3.374 TOTAL BOND STRAIN ENERGY = 3.3733 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.650 101.147 -0.497 0.008 1.530 S1 N1 #2 C1 44 65 64 0 102.730 103.829 -1.099 0.038 1.430 S1 N2 #3 C2 44 65 64 0 106.960 103.829 3.131 0.301 1.430 N1 C1 #4 C2 65 64 64 0 119.395 113.570 5.825 0.654 0.916 N1 C1 #4 C1B 65 64 64 0 123.806 113.570 10.236 1.954 0.916 C2 C1 #4 C1B 64 64 64 0 116.799 115.037 1.762 0.065 0.967 N2 C2 #5 C1 65 64 64 0 110.265 113.570 -3.305 0.224 0.916 N2 C2 #5 C3 65 64 37 0 124.959 134.844 -9.885 1.830 0.799 C1 C2 #5 C3 64 64 37 0 124.776 136.087 -11.311 2.584 0.854 C2 C3 #6 H1 64 37 5 0 120.401 121.446 -1.045 0.013 0.523 C2 C3 #6 C3B 64 37 37 0 118.425 112.567 5.858 0.305 0.423 H1 C3 #6 C3B 5 37 37 0 121.174 120.571 0.603 0.004 0.563 C1 C1B #8 N1B 64 64 65 0 123.804 113.570 10.234 1.953 0.916 C1 C1B #8 C2B 64 64 64 0 116.798 115.037 1.761 0.065 0.967 N1B C1B #8 C2B 65 64 64 0 119.398 113.570 5.828 0.654 0.916 C3 C3B #9 C2B 37 37 64 0 118.424 112.567 5.857 0.305 0.423 C3 C3B #9 H1B 37 37 5 0 121.176 120.571 0.605 0.005 0.563 C2B C3B #9 H1B 64 37 5 0 120.400 121.446 -1.046 0.013 0.523 C1B N1B #10 S1B 64 65 44 0 102.729 103.829 -1.100 0.038 1.430 C1B C2B #11 C3B 64 64 37 0 124.778 136.087 -11.309 2.583 0.854 C1B C2B #11 N2B 64 64 65 0 110.264 113.570 -3.306 0.225 0.916 C3B C2B #11 N2B 37 64 65 0 124.958 134.844 -9.886 1.830 0.799 N1B S1B #13 N2B 65 44 65 0 100.647 101.147 -0.500 0.008 1.530 C2B N2B #14 S1B 64 65 44 0 106.961 103.829 3.132 0.301 1.430 TOTAL ANGLE STRAIN ENERGY = 15.9597 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.650 -0.497 -0.010 0.004 0.300 N2 S1 #1 N1 65 44 65 0 100.650 -0.497 -0.008 0.003 0.300 S1 N1 #2 C1 44 65 64 0 102.730 -1.099 -0.010 0.022 0.816 C1 N1 #2 S1 64 65 44 0 102.730 -1.099 -0.010 0.015 0.543 S1 N2 #3 C2 44 65 64 0 106.960 3.131 -0.008 -0.051 0.816 C2 N2 #3 S1 64 65 44 0 106.960 3.131 0.012 0.052 0.543 N1 C1 #4 C2 65 64 64 0 119.395 5.825 -0.010 -0.057 0.403 C2 C1 #4 N1 64 64 65 0 119.395 5.825 0.041 0.048 0.079 N1 C1 #4 C1B 65 64 64 0 123.806 10.236 -0.010 -0.100 0.403 C1B C1 #4 N1 64 64 65 0 123.806 10.236 0.025 0.051 0.079 C2 C1 #4 C1B 64 64 64 0 116.799 1.762 0.041 0.055 0.300 C1B C1 #4 C2 64 64 64 0 116.799 1.762 0.025 0.033 0.300 N2 C2 #5 C1 65 64 64 0 110.265 -3.305 0.012 -0.041 0.403 C1 C2 #5 N2 64 64 65 0 110.265 -3.305 0.041 -0.027 0.079 N2 C2 #5 C3 65 64 37 0 124.959 -9.885 0.012 -0.091 0.300 C3 C2 #5 N2 37 64 65 0 124.959 -9.885 0.043 -0.317 0.300 C1 C2 #5 C3 64 64 37 0 124.776 -11.311 0.041 -0.442 0.377 C3 C2 #5 C1 37 64 64 0 124.776 -11.311 0.043 -0.335 0.277 C2 C3 #6 H1 64 37 5 0 120.401 -1.045 0.043 -0.041 0.364 H1 C3 #6 C2 5 37 64 0 120.401 -1.045 0.002 -0.001 0.167 C2 C3 #6 C3B 64 37 37 0 118.425 5.858 0.043 -0.143 -0.229 C3B C3 #6 C2 37 37 64 0 118.425 5.858 0.032 -0.106 -0.229 H1 C3 #6 C3B 5 37 37 0 121.174 0.603 0.002 0.001 0.279 C3B C3 #6 H1 37 37 5 0 121.174 0.603 0.032 0.012 0.250 C1 C1B #8 N1B 64 64 65 0 123.804 10.234 0.025 0.051 0.079 N1B C1B #8 C1 65 64 64 0 123.804 10.234 -0.010 -0.101 0.403 C1 C1B #8 C2B 64 64 64 0 116.798 1.761 0.025 0.033 0.300 C2B C1B #8 C1 64 64 64 0 116.798 1.761 0.041 0.055 0.300 N1B C1B #8 C2B 65 64 64 0 119.398 5.828 -0.010 -0.057 0.403 C2B C1B #8 N1B 64 64 65 0 119.398 5.828 0.041 0.048 0.079 C3 C3B #9 C2B 37 37 64 0 118.424 5.857 0.032 -0.106 -0.229 C2B C3B #9 C3 64 37 37 0 118.424 5.857 0.043 -0.143 -0.229 C3 C3B #9 H1B 37 37 5 0 121.176 0.605 0.032 0.012 0.250 H1B C3B #9 C3 5 37 37 0 121.176 0.605 0.002 0.001 0.279 C2B C3B #9 H1B 64 37 5 0 120.400 -1.046 0.043 -0.041 0.364 H1B C3B #9 C2B 5 37 64 0 120.400 -1.046 0.002 -0.001 0.167 C1B N1B #10 S1B 64 65 44 0 102.729 -1.100 -0.010 0.015 0.543 S1B N1B #10 C1B 44 65 64 0 102.729 -1.100 -0.010 0.022 0.816 C1B C2B #11 C3B 64 64 37 0 124.778 -11.309 0.041 -0.441 0.377 C3B C2B #11 C1B 37 64 64 0 124.778 -11.309 0.043 -0.335 0.277 C1B C2B #11 N2B 64 64 65 0 110.264 -3.306 0.041 -0.027 0.079 N2B C2B #11 C1B 65 64 64 0 110.264 -3.306 0.012 -0.041 0.403 C3B C2B #11 N2B 37 64 65 0 124.958 -9.886 0.043 -0.317 0.300 N2B C2B #11 C3B 65 64 37 0 124.958 -9.886 0.012 -0.090 0.300 N1B S1B #13 N2B 65 44 65 0 100.647 -0.500 -0.010 0.004 0.300 N2B S1B #13 N1B 65 44 65 0 100.647 -0.500 -0.008 0.003 0.300 C2B N2B #14 S1B 64 65 44 0 106.961 3.132 0.012 0.052 0.543 S1B N2B #14 C2B 44 65 64 0 106.961 3.132 -0.008 -0.051 0.816 TOTAL STRETCH-BEND STRAIN ENERGY = -2.9145 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C1B #8 65 64 64 64 0.000 0.000 0.040 N1 C1 C1B C2 #5 65 64 64 64 0.000 0.000 0.040 C2 C1 C1B N1 #2 64 64 64 65 0.000 0.000 0.040 N2 C2 C1 C3 #6 65 64 64 37 0.000 0.000 0.040 N2 C2 C3 C1 #4 65 64 37 64 0.000 0.000 0.040 C1 C2 C3 N2 #3 64 64 37 65 0.000 0.000 0.040 C2 C3 H1 C3B #9 64 37 5 37 0.000 0.000 0.012 C2 C3 C3B H1 #7 64 37 37 5 0.000 0.000 0.012 H1 C3 C3B C2 #5 5 37 37 64 0.000 0.000 0.012 C1 C1B N1B C2B #11 64 64 65 64 0.000 0.000 0.040 C1 C1B C2B N1B #10 64 64 64 65 0.000 0.000 0.040 N1B C1B C2B C1 #4 65 64 64 64 0.000 0.000 0.040 C3 C3B C2B H1B #12 37 37 64 5 0.000 0.000 0.012 C3 C3B H1B C2B #11 37 37 5 64 0.000 0.000 0.012 C2B C3B H1B C3 #6 64 37 5 37 0.000 0.000 0.012 C1B C2B C3B N2B #14 64 64 37 65 0.000 0.000 0.040 C1B C2B N2B C3B #9 64 64 65 37 0.000 0.000 0.040 C3B C2B N2B C1B #8 37 64 65 64 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #4 C2 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000 S1 N1 #2 C1 #4 C1B 44 65 64 64 0 179.997 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #5 C1 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #5 C3 44 65 64 37 0 -179.997 0.000 0.000 7.000 0.000 N1 S1 #1 N2 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #4 C2 #5 N2 65 64 64 65 0 0.003 0.000 0.000 7.000 0.000 N1 C1 #4 C2 #5 C3 65 64 64 37 0 179.998 0.000 0.000 7.000 0.000 N1 C1 #4 C1B #8 N1B 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000 N1 C1 #4 C1B #8 C2B 65 64 64 64 0 179.999 0.000 0.000 7.000 0.000 N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000 N2 C2 #5 C1 #4 C1B 65 64 64 64 0 -179.997 0.000 0.000 7.000 0.000 N2 C2 #5 C3 #6 H1 65 64 37 5 0 -0.004 0.000 0.000 7.000 0.000 N2 C2 #5 C3 #6 C3B 65 64 37 37 0 179.998 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H1 64 64 37 5 0 -179.998 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 C3B 64 64 37 37 0 0.004 0.000 0.000 7.000 0.000 C1 C1B #8 N1B #10 S1B 64 64 65 44 0 179.999 0.000 0.000 7.000 0.000 C1 C1B #8 C2B #11 C3B 64 64 64 37 0 0.003 0.000 0.000 7.000 0.000 C1 C1B #8 C2B #11 N2B 64 64 64 65 0 -179.997 0.000 0.000 7.000 0.000 C2 C1 #4 C1B #8 N1B 64 64 64 65 0 -179.996 0.000 0.000 7.000 0.000 C2 C1 #4 C1B #8 C2B 64 64 64 64 0 -0.001 0.000 0.000 7.000 0.000 C2 C3 #6 C3B #9 C2B 64 37 37 64 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #6 C3B #9 H1B 64 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C1B 37 64 64 64 0 -0.002 0.000 0.000 7.000 0.000 C3 C3B #9 C2B #11 C1B 37 37 64 64 0 -0.001 0.000 0.000 7.000 0.000 C3 C3B #9 C2B #11 N2B 37 37 64 65 0 179.999 0.000 0.000 7.000 0.000 H1 C3 #6 C3B #9 C2B 5 37 37 64 0 179.999 0.000 0.000 7.000 0.000 H1 C3 #6 C3B #9 H1B 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C1B N1B #10 S1B #13 N2B 64 65 44 65 0 -0.004 0.000 0.000 7.000 0.000 C1B C2B #11 C3B #9 H1B 64 64 37 5 0 -179.997 0.000 0.000 7.000 0.000 C1B C2B #11 N2B #14 S1B 64 64 65 44 0 -0.001 0.000 0.000 7.000 0.000 C3B C2B #11 C1B #8 N1B 37 64 64 65 0 179.998 0.000 0.000 7.000 0.000 C3B C2B #11 N2B #14 S1B 37 64 65 44 0 179.999 0.000 0.000 7.000 0.000 N1B C1B #8 C2B #11 N2B 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000 N1B S1B #13 N2B #14 C2B 65 44 65 64 0 0.003 0.000 0.000 7.000 0.000 C2B C1B #8 N1B #10 S1B 64 64 65 44 0 0.004 0.000 0.000 7.000 0.000 H1B C3B #9 C2B #11 N2B 5 37 64 65 0 0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.407 9.794 22.667 -12.873 6.613 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 S1 #1 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134 C3 #6 N1 #2 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068 H1 #7 S1 #1 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044 H1 #7 N2 #3 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030 H1 #7 C1 #4 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025 C1B #8 S1 #1 3.776 0.032 0.642 -0.610 8.298 4.286 0.134 C1B #8 N2 #3 3.626 -0.008 0.273 -0.281 -9.968 4.055 0.068 C1B #8 C3 #6 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068 C1B #8 H1 #7 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025 C3B #9 S1 #1 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134 C3B #9 N1 #2 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068 C3B #9 N2 #3 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068 C3B #9 C1 #4 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068 N1B #10 S1 #1 4.520 -0.107 0.045 -0.151 -16.341 4.162 0.130 N1B #10 N1 #2 2.918 1.123 2.052 -0.929 21.785 3.890 0.072 N1B #10 C2 #5 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068 N1B #10 C3 #6 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068 N1B #10 C3B #9 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068 C2B #11 S1 #1 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134 C2B #11 N1 #2 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068 C2B #11 N2 #3 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068 C2B #11 C2 #5 2.759 4.482 6.492 -2.010 7.395 4.193 0.068 C2B #11 H1 #7 3.426 -0.008 0.087 -0.095 3.104 3.793 0.025 H1B #12 C1 #4 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025 H1B #12 C2 #5 3.426 -0.008 0.087 -0.095 3.103 3.793 0.025 H1B #12 H1 #7 2.530 0.032 0.154 -0.123 2.172 2.970 0.022 H1B #12 C1B #8 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025 S1B #13 N1 #2 4.520 -0.107 0.045 -0.151 -16.340 4.162 0.130 S1B #13 C1 #4 3.776 0.032 0.642 -0.610 8.298 4.286 0.134 S1B #13 C2 #5 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134 S1B #13 C3 #6 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134 S1B #13 C3B #9 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134 S1B #13 H1B #12 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044 N2B #14 C1 #4 3.626 -0.008 0.273 -0.281 -9.969 4.055 0.068 N2B #14 C2 #5 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068 N2B #14 C3 #6 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068 N2B #14 H1B #12 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CISPOJ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 2 1 EXOCYCLIC MULT BOND 3 4 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63 N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39 N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45 O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32 H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2 O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133 C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111 N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300 N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907 O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520 H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000 H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 69.57227 Bond Stretching 3.54236 Angle Bending 9.95666 Out-of-Plane Bending 0.00143 Stretch-Bend 0.87045 Bond Torsion Rotatable Bonds 1.55358 Ring Bonds 0.00647 Total Torsion 1.56005 Nonbonded vdW Repulsion 59.22089 vdW Attraction -29.81242 Net vdW 29.40847 Electrostatic 24.23285 RMS gradient = 1.97E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 63 0 1.410 1.372 0.038 0.598 6.095 C1 #1 C6 #6 37 37 0 1.408 1.374 0.034 0.429 5.573 C1 #1 H1 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C2 #2 C3 #3 63 64 0 1.398 1.377 0.021 0.226 7.118 C2 #2 N5 #13 63 39 0 1.386 1.364 0.022 0.205 6.301 C3 #3 C4 #4 64 37 0 1.412 1.379 0.033 0.456 6.161 C3 #3 C7 #7 64 64 0 1.414 1.418 -0.004 0.004 4.313 C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.338 5.573 C4 #4 N7 #15 37 45 0 1.459 1.431 0.028 0.252 4.705 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.227 5.573 C5 #5 H5 #22 37 5 0 1.090 1.084 0.006 0.013 5.306 C6 #6 N8 #16 37 45 0 1.472 1.431 0.041 0.527 4.705 C7 #7 N6 #14 64 65 0 1.334 1.335 -0.001 0.001 8.258 C7 #7 H7 #23 64 5 0 1.085 1.080 0.005 0.009 5.506 C8 #8 N1 #9 63 66 0 1.313 1.313 0.000 0.000 8.326 C8 #8 N4 #12 63 39 0 1.358 1.364 -0.006 0.015 6.301 C8 #8 N5 #13 63 39 1 1.376 1.369 0.007 0.023 6.137 N1 #9 N2 #10 66 66 0 1.378 1.368 0.010 0.027 3.874 N2 #10 N3 #11 66 65 0 1.329 1.323 0.006 0.019 7.243 N3 #11 N4 #12 65 39 0 1.341 1.339 0.002 0.001 5.513 N4 #12 H4 #24 39 23 0 1.014 1.012 0.002 0.002 7.112 N5 #13 N6 #14 39 65 0 1.355 1.339 0.016 0.100 5.513 N7 #15 O1 #17 45 32 0 1.237 1.233 0.004 0.013 9.420 N7 #15 O2 #18 45 32 0 1.237 1.233 0.004 0.013 9.420 N8 #16 O3 #19 45 32 0 1.238 1.233 0.005 0.018 9.420 N8 #16 O4 #20 45 32 0 1.237 1.233 0.004 0.013 9.420 TOTAL BOND STRAIN ENERGY = 3.5424 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 63 37 37 0 117.769 111.243 6.526 0.426 0.478 C2 C1 #1 H1 63 37 5 0 120.686 121.238 -0.552 0.005 0.702 C6 C1 #1 H1 37 37 5 0 121.545 120.571 0.974 0.012 0.563 C1 C2 #2 C3 37 63 64 0 122.272 122.881 -0.609 0.006 0.679 C1 C2 #2 N5 37 63 39 0 131.975 132.046 -0.071 0.000 1.011 C3 C2 #2 N5 64 63 39 0 105.753 107.255 -1.502 0.041 0.813 C2 C3 #3 C4 63 64 37 0 118.153 117.966 0.187 0.001 0.906 C2 C3 #3 C7 63 64 64 0 104.200 108.239 -4.039 0.318 0.866 C4 C3 #3 C7 37 64 64 0 137.645 136.087 1.558 0.045 0.854 C3 C4 #4 C5 64 37 37 0 121.136 112.567 8.569 0.640 0.423 C3 C4 #4 N7 64 37 45 0 119.142 110.199 8.943 1.900 1.156 C5 C4 #4 N7 37 37 45 0 119.719 112.337 7.382 1.262 1.114 C4 C5 #5 C6 37 37 37 0 119.076 119.977 -0.901 0.012 0.669 C4 C5 #5 H5 37 37 5 0 120.133 120.571 -0.438 0.002 0.563 C6 C5 #5 H5 37 37 5 0 120.791 120.571 0.220 0.001 0.563 C1 C6 #6 C5 37 37 37 0 121.593 119.977 1.616 0.038 0.669 C1 C6 #6 N8 37 37 45 0 119.153 112.337 6.816 1.081 1.114 C5 C6 #6 N8 37 37 45 0 119.254 112.337 6.917 1.112 1.114 C3 C7 #7 N6 64 64 65 0 113.038 113.570 -0.532 0.006 0.916 C3 C7 #7 H7 64 64 5 0 128.519 127.405 1.114 0.015 0.546 N6 C7 #7 H7 65 64 5 0 118.444 118.412 0.032 0.000 0.664 N1 C8 #8 N4 66 63 39 0 109.181 110.865 -1.684 0.064 1.012 N1 C8 #8 N5 66 63 39 1 127.371 120.834 6.537 0.979 1.095 N4 C8 #8 N5 39 63 39 1 123.448 119.174 4.274 0.429 1.105 C8 N1 #9 N2 63 66 66 0 105.174 106.735 -1.561 0.076 1.406 N1 N2 #10 N3 66 66 65 0 111.178 111.306 -0.128 0.001 1.932 N2 N3 #11 N4 66 65 39 0 105.147 106.360 -1.213 0.052 1.589 C8 N4 #12 N3 63 39 65 0 109.320 112.087 -2.767 0.220 1.284 C8 N4 #12 H4 63 39 23 0 129.503 127.770 1.733 0.036 0.551 N3 N4 #12 H4 65 39 23 0 121.178 118.352 2.826 0.129 0.752 C2 N5 #13 C8 63 39 63 1 130.234 128.078 2.156 0.089 0.887 C2 N5 #13 N6 63 39 65 0 112.807 112.087 0.720 0.015 1.284 C8 N5 #13 N6 63 39 65 1 116.958 117.990 -1.032 0.027 1.146 C7 N6 #14 N5 64 65 39 0 104.199 101.550 2.649 0.262 1.738 C4 N7 #15 O1 37 45 32 0 117.902 117.857 0.045 0.000 1.298 C4 N7 #15 O2 37 45 32 0 117.121 117.857 -0.736 0.015 1.298 O1 N7 #15 O2 32 45 32 0 124.976 128.036 -3.060 0.307 1.467 C6 N8 #16 O3 37 45 32 0 117.433 117.857 -0.424 0.005 1.298 C6 N8 #16 O4 37 45 32 0 117.694 117.857 -0.163 0.001 1.298 O3 N8 #16 O4 32 45 32 0 124.873 128.036 -3.163 0.329 1.467 TOTAL ANGLE STRAIN ENERGY = 9.9567 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 63 37 37 0 117.769 6.526 0.038 -0.135 -0.215 C6 C1 #1 C2 37 37 63 0 117.769 6.526 0.034 -0.096 -0.173 C2 C1 #1 H1 63 37 5 0 120.686 -0.552 0.038 -0.023 0.434 H1 C1 #1 C2 5 37 63 0 120.686 -0.552 0.005 -0.002 0.216 C6 C1 #1 H1 37 37 5 0 121.545 0.974 0.034 0.021 0.250 H1 C1 #1 C6 5 37 37 0 121.545 0.974 0.005 0.004 0.279 C1 C2 #2 C3 37 63 64 0 122.272 -0.609 0.038 0.003 -0.045 C3 C2 #2 C1 64 63 37 0 122.272 -0.609 0.021 -0.016 0.497 C1 C2 #2 N5 37 63 39 0 131.975 -0.071 0.038 -0.001 0.178 N5 C2 #2 C1 39 63 37 0 131.975 -0.071 0.022 -0.002 0.523 C3 C2 #2 N5 64 63 39 0 105.753 -1.502 0.021 -0.033 0.409 N5 C2 #2 C3 39 63 64 0 105.753 -1.502 0.022 -0.035 0.422 C2 C3 #3 C4 63 64 37 0 118.153 0.187 0.021 0.003 0.299 C4 C3 #3 C2 37 64 63 0 118.153 0.187 0.033 0.001 0.059 C2 C3 #3 C7 63 64 64 0 104.200 -4.039 0.021 -0.045 0.206 C7 C3 #3 C2 64 64 63 0 104.200 -4.039 -0.004 0.001 0.030 C4 C3 #3 C7 37 64 64 0 137.645 1.558 0.033 0.036 0.277 C7 C3 #3 C4 64 64 37 0 137.645 1.558 -0.004 -0.005 0.377 C3 C4 #4 C5 64 37 37 0 121.136 8.569 0.033 -0.163 -0.229 C5 C4 #4 C3 37 37 64 0 121.136 8.569 0.030 -0.147 -0.229 C3 C4 #4 N7 64 37 45 0 119.142 8.943 0.033 0.223 0.300 N7 C4 #4 C3 45 37 64 0 119.142 8.943 0.028 0.189 0.300 C5 C4 #4 N7 37 37 45 0 119.719 7.382 0.030 0.166 0.300 N7 C4 #4 C5 45 37 37 0 119.719 7.382 0.028 0.156 0.300 C4 C5 #5 C6 37 37 37 0 119.076 -0.901 0.030 0.028 -0.411 C6 C5 #5 C4 37 37 37 0 119.076 -0.901 0.024 0.023 -0.411 C4 C5 #5 H5 37 37 5 0 120.133 -0.438 0.030 -0.008 0.250 H5 C5 #5 C4 5 37 37 0 120.133 -0.438 0.006 -0.002 0.279 C6 C5 #5 H5 37 37 5 0 120.791 0.220 0.024 0.003 0.250 H5 C5 #5 C6 5 37 37 0 120.791 0.220 0.006 0.001 0.279 C1 C6 #6 C5 37 37 37 0 121.593 1.616 0.034 -0.056 -0.411 C5 C6 #6 C1 37 37 37 0 121.593 1.616 0.024 -0.041 -0.411 C1 C6 #6 N8 37 37 45 0 119.153 6.816 0.034 0.174 0.300 N8 C6 #6 C1 45 37 37 0 119.153 6.816 0.041 0.211 0.300 C5 C6 #6 N8 37 37 45 0 119.254 6.917 0.024 0.127 0.300 N8 C6 #6 C5 45 37 37 0 119.254 6.917 0.041 0.214 0.300 C3 C7 #7 N6 64 64 65 0 113.038 -0.532 -0.004 0.000 0.079 N6 C7 #7 C3 65 64 64 0 113.038 -0.532 -0.001 0.001 0.403 C3 C7 #7 H7 64 64 5 0 128.519 1.114 -0.004 -0.004 0.369 H7 C7 #7 C3 5 64 64 0 128.519 1.114 0.005 0.001 0.085 N6 C7 #7 H7 65 64 5 0 118.444 0.032 -0.001 0.000 0.436 H7 C7 #7 N6 5 64 65 0 118.444 0.032 0.005 0.000 0.051 N1 C8 #8 N4 66 63 39 0 109.181 -1.684 0.000 0.000 0.525 N4 C8 #8 N1 39 63 66 0 109.181 -1.684 -0.006 0.010 0.436 N1 C8 #8 N5 66 63 39 1 127.371 6.537 0.000 -0.001 0.300 N5 C8 #8 N1 39 63 66 1 127.371 6.537 0.007 0.036 0.300 N4 C8 #8 N5 39 63 39 1 123.448 4.274 -0.006 -0.018 0.300 N5 C8 #8 N4 39 63 39 1 123.448 4.274 0.007 0.024 0.300 C8 N1 #9 N2 63 66 66 0 105.174 -1.561 0.000 0.000 0.234 N2 N1 #9 C8 66 66 63 0 105.174 -1.561 0.010 -0.003 0.077 N1 N2 #10 N3 66 66 65 0 111.178 -0.128 0.010 0.000 0.101 N3 N2 #10 N1 65 66 66 0 111.178 -0.128 0.006 0.000 0.199 N2 N3 #11 N4 66 65 39 0 105.147 -1.213 0.006 -0.005 0.258 N4 N3 #11 N2 39 65 66 0 105.147 -1.213 0.002 -0.002 0.397 C8 N4 #12 N3 63 39 65 0 109.320 -2.767 -0.006 0.029 0.741 N3 N4 #12 C8 65 39 63 0 109.320 -2.767 0.002 -0.006 0.506 C8 N4 #12 H4 63 39 23 0 129.503 1.733 -0.006 -0.010 0.422 H4 N4 #12 C8 23 39 63 0 129.503 1.733 0.002 -0.001 -0.131 N3 N4 #12 H4 65 39 23 0 121.178 2.826 0.002 0.004 0.281 H4 N4 #12 N3 23 39 65 0 121.178 2.826 0.002 -0.002 -0.122 C2 N5 #13 C8 63 39 63 1 130.234 2.156 0.022 0.035 0.300 C8 N5 #13 C2 63 39 63 1 130.234 2.156 0.007 0.012 0.300 C2 N5 #13 N6 63 39 65 0 112.807 0.720 0.022 0.029 0.741 N6 N5 #13 C2 65 39 63 0 112.807 0.720 0.016 0.015 0.506 C8 N5 #13 N6 63 39 65 1 116.958 -1.032 0.007 -0.006 0.300 N6 N5 #13 C8 65 39 63 1 116.958 -1.032 0.016 -0.013 0.300 C7 N6 #14 N5 64 65 39 0 104.199 2.649 -0.001 -0.004 0.644 N5 N6 #14 C7 39 65 64 0 104.199 2.649 0.016 0.057 0.528 C4 N7 #15 O1 37 45 32 0 117.902 0.045 0.028 0.001 0.300 O1 N7 #15 C4 32 45 37 0 117.902 0.045 0.004 0.000 0.300 C4 N7 #15 O2 37 45 32 0 117.121 -0.736 0.028 -0.016 0.300 O2 N7 #15 C4 32 45 37 0 117.121 -0.736 0.004 -0.002 0.300 O1 N7 #15 O2 32 45 32 0 124.976 -3.060 0.004 -0.010 0.300 O2 N7 #15 O1 32 45 32 0 124.976 -3.060 0.004 -0.010 0.300 C6 N8 #16 O3 37 45 32 0 117.433 -0.424 0.041 -0.013 0.300 O3 N8 #16 C6 32 45 37 0 117.433 -0.424 0.005 -0.002 0.300 C6 N8 #16 O4 37 45 32 0 117.694 -0.163 0.041 -0.005 0.300 O4 N8 #16 C6 32 45 37 0 117.694 -0.163 0.004 -0.001 0.300 O3 N8 #16 O4 32 45 32 0 124.873 -3.163 0.005 -0.012 0.300 O4 N8 #16 O3 32 45 32 0 124.873 -3.163 0.004 -0.011 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8704 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H1 #21 63 37 37 5 0.000 0.000 0.008 C2 C1 H1 C6 #6 63 37 5 37 0.000 0.000 0.008 C6 C1 H1 C2 #2 37 37 5 63 0.000 0.000 0.008 C1 C2 C3 N5 #13 37 63 64 39 0.000 0.000 0.010 C1 C2 N5 C3 #3 37 63 39 64 0.000 0.000 0.010 C3 C2 N5 C1 #1 64 63 39 37 0.000 0.000 0.010 C2 C3 C4 C7 #7 63 64 37 64 -0.398 0.000 -0.011 C2 C3 C7 C4 #4 63 64 64 37 0.362 0.000 -0.011 C4 C3 C7 C2 #2 37 64 64 63 -0.521 0.000 -0.011 C3 C4 C5 N7 #15 64 37 37 45 -0.544 0.000 0.035 C3 C4 N7 C5 #5 64 37 45 37 0.533 0.000 0.035 C5 C4 N7 C3 #3 37 37 45 64 -0.536 0.000 0.035 C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 N8 #16 37 37 37 45 -0.069 0.000 0.035 C1 C6 N8 C5 #5 37 37 45 37 0.067 0.000 0.035 C5 C6 N8 C1 #1 37 37 45 37 -0.067 0.000 0.035 C3 C7 N6 H7 #23 64 64 65 5 0.000 0.000 0.052 C3 C7 H7 N6 #14 64 64 5 65 0.000 0.000 0.052 N6 C7 H7 C3 #3 65 64 5 64 0.000 0.000 0.052 N1 C8 N4 N5 #13 66 63 39 39 0.000 0.000 0.050 N1 C8 N5 N4 #12 66 63 39 39 0.059 0.000 0.050 N4 C8 N5 N1 #9 39 63 39 66 0.000 0.000 0.050 C8 N4 N3 H4 #24 63 39 65 23 0.000 0.000 0.021 C8 N4 H4 N3 #11 63 39 23 65 0.000 0.000 0.021 N3 N4 H4 C8 #8 65 39 23 63 0.000 0.000 0.021 C2 N5 C8 N6 #14 63 39 63 65 0.134 0.000 0.020 C2 N5 N6 C8 #8 63 39 65 63 -0.111 0.000 0.020 C8 N5 N6 C2 #2 63 39 65 63 0.115 0.000 0.020 C4 N7 O1 O2 #18 37 45 32 32 -0.287 0.000 0.150 C4 N7 O2 O1 #17 37 45 32 32 0.285 0.000 0.150 O1 N7 O2 C4 #4 32 45 32 37 -0.309 0.000 0.150 C6 N8 O3 O4 #20 37 45 32 32 0.000 0.000 0.150 C6 N8 O4 O3 #19 37 45 32 32 0.000 0.000 0.150 O3 N8 O4 C6 #6 32 45 32 37 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0014 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 63 64 37 0 0.031 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 C7 37 63 64 64 0 179.620 0.000 0.000 7.000 0.000 C1 C2 #2 N5 #13 C8 37 63 39 63 0 0.422 0.000 0.000 4.000 0.000 C1 C2 #2 N5 #13 N6 37 63 39 65 0 -179.433 0.000 0.000 4.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.881 0.000 0.000 7.000 0.000 C1 C6 #6 N8 #16 O3 37 37 45 32 0 -172.092 0.034 0.000 1.800 0.000 C1 C6 #6 N8 #16 O4 37 37 45 32 0 7.870 0.034 0.000 1.800 0.000 C2 C1 #1 C6 #6 C5 63 37 37 37 0 0.032 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 N8 63 37 37 45 0 179.953 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 63 64 37 37 0 0.172 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N7 63 64 37 45 0 179.550 0.000 0.000 7.000 0.000 C2 C3 #3 C7 #7 N6 63 64 64 65 0 0.092 0.000 0.000 7.000 0.000 C2 C3 #3 C7 #7 H7 63 64 64 5 0 -179.895 0.000 0.000 7.000 0.000 C2 N5 #13 C8 #8 N1 63 39 63 66 1 0.098 0.000 0.000 6.000 0.000 C2 N5 #13 C8 #8 N4 63 39 63 39 1 -179.973 0.000 0.000 6.000 0.000 C2 N5 #13 N6 #14 C7 63 39 65 64 0 -0.492 0.000 0.000 4.000 0.000 C3 C2 #2 C1 #1 C6 64 63 37 37 0 -0.131 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 64 63 37 5 0 179.900 0.000 0.000 7.000 0.000 C3 C2 #2 N5 #13 C8 64 63 39 63 0 -179.587 0.000 0.000 4.000 0.000 C3 C2 #2 N5 #13 N6 64 63 39 65 0 0.559 0.000 0.000 4.000 0.000 C3 C4 #4 C5 #5 C6 64 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 64 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C3 C4 #4 N7 #15 O1 64 37 45 32 0 26.824 0.367 0.000 1.800 0.000 C3 C4 #4 N7 #15 O2 64 37 45 32 0 -153.498 0.358 0.000 1.800 0.000 C3 C7 #7 N6 #14 N5 64 64 65 39 0 0.235 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.961 0.000 0.000 7.000 0.000 C4 C3 #3 C7 #7 N6 37 64 64 65 0 179.554 0.000 0.000 7.000 0.000 C4 C3 #3 C7 #7 H7 37 64 64 5 0 -0.433 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 N8 37 37 37 45 0 -179.757 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C7 37 37 64 64 0 -179.237 0.001 0.000 7.000 0.000 C5 C4 #4 N7 #15 O1 37 37 45 32 0 -153.790 0.351 0.000 1.800 0.000 C5 C4 #4 N7 #15 O2 37 37 45 32 0 25.888 0.343 0.000 1.800 0.000 C5 C6 #6 C1 #1 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C5 C6 #6 N8 #16 O3 37 37 45 32 0 7.832 0.033 0.000 1.800 0.000 C5 C6 #6 N8 #16 O4 37 37 45 32 0 -172.207 0.033 0.000 1.800 0.000 C6 C1 #1 C2 #2 N5 37 37 63 39 0 179.859 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N7 37 37 37 45 0 -179.642 0.000 0.000 7.000 0.000 C7 C3 #3 C2 #2 N5 64 64 63 39 0 -0.372 0.000 0.000 7.000 0.000 C7 C3 #3 C4 #4 N7 64 64 37 45 0 0.141 0.000 0.000 7.000 0.000 C7 N6 #14 N5 #13 C8 64 65 39 63 0 179.632 0.000 0.000 4.000 0.000 C8 N1 #9 N2 #10 N3 63 66 66 65 0 -0.015 0.000 0.000 7.000 0.000 C8 N4 #12 N3 #11 N2 63 39 65 66 0 0.016 0.000 0.000 4.000 0.000 N1 C8 #8 N4 #12 N3 66 63 39 65 0 -0.026 0.000 0.000 4.000 0.000 N1 C8 #8 N4 #12 H4 66 63 39 23 0 179.952 0.000 0.000 4.000 0.000 N1 C8 #8 N5 #13 N6 66 63 39 65 1 179.948 0.000 0.000 6.000 0.000 N1 N2 #10 N3 #11 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000 N2 N1 #9 C8 #8 N4 66 66 63 39 0 0.024 0.000 0.000 7.000 0.000 N2 N1 #9 C8 #8 N5 66 66 63 39 0 179.961 0.000 0.000 7.000 0.000 N2 N3 #11 N4 #12 H4 66 65 39 23 0 -179.964 0.000 0.000 4.000 0.000 N3 N4 #12 C8 #8 N5 65 39 63 39 0 -179.966 0.000 0.000 4.000 0.000 N4 C8 #8 N5 #13 N6 39 63 39 65 1 -0.123 0.000 0.000 6.000 0.000 N5 C2 #2 C1 #1 H1 39 63 37 5 0 -0.110 0.000 0.000 7.000 0.000 N5 C8 #8 N4 #12 H4 39 63 39 23 0 0.012 0.000 0.000 4.000 0.000 N5 N6 #14 C7 #7 H7 39 65 64 5 0 -179.777 0.000 0.000 7.000 0.000 N7 C4 #4 C5 #5 H5 45 37 37 5 0 0.402 0.000 0.000 7.000 0.000 N8 C6 #6 C1 #1 H1 45 37 37 5 0 -0.078 0.000 0.000 7.000 0.000 N8 C6 #6 C5 #5 H5 45 37 37 5 0 0.198 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5601 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 55.195 29.408 59.221 -29.812 24.233 1.554 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.818 3.648 5.404 -1.756 -1.732 4.193 0.068 C5 #5 C2 #2 2.798 3.915 5.753 -1.838 1.989 4.193 0.068 C6 #6 C3 #3 2.814 3.707 5.482 -1.774 0.000 4.193 0.068 C7 #7 C1 #1 3.580 0.092 0.472 -0.379 -1.429 4.193 0.068 C7 #7 C5 #5 3.844 -0.037 0.202 -0.239 -1.332 4.193 0.068 C7 #7 C6 #6 4.188 -0.068 0.069 -0.137 1.447 4.193 0.068 C8 #8 C1 #1 3.218 0.771 1.525 -0.754 -1.263 4.193 0.068 C8 #8 C3 #3 3.576 0.095 0.477 -0.382 0.000 4.193 0.068 C8 #8 C6 #6 4.596 -0.054 0.021 -0.074 1.050 4.193 0.068 C8 #8 C7 #7 3.416 0.289 0.802 -0.513 1.102 4.193 0.068 N1 #9 C1 #1 3.205 0.298 0.791 -0.493 5.174 3.955 0.063 N1 #9 C2 #2 3.068 0.612 1.264 -0.653 4.094 3.955 0.063 N1 #9 C3 #3 4.378 -0.048 0.017 -0.065 0.000 3.955 0.063 N1 #9 C7 #7 4.533 -0.041 0.011 -0.051 -3.401 3.955 0.063 N2 #10 C2 #2 4.377 -0.048 0.017 -0.065 0.000 3.955 0.063 N4 #12 C1 #1 4.570 -0.051 0.017 -0.067 -3.230 4.095 0.069 N4 #12 C2 #2 3.731 -0.032 0.221 -0.253 -2.991 4.095 0.069 N4 #12 C3 #3 4.585 -0.050 0.016 -0.066 0.000 4.095 0.069 N4 #12 C7 #7 4.046 -0.069 0.080 -0.149 3.371 4.095 0.069 N5 #13 C4 #4 3.551 0.051 0.400 -0.349 5.939 4.095 0.069 N5 #13 C5 #5 4.160 -0.068 0.056 -0.124 -7.639 4.095 0.069 N5 #13 C6 #6 3.760 -0.040 0.201 -0.240 5.613 4.095 0.069 N5 #13 N2 #10 3.488 -0.034 0.217 -0.251 0.000 3.823 0.069 N5 #13 N3 #11 3.519 -0.008 0.292 -0.300 -18.832 3.938 0.072 N6 #14 C1 #1 3.664 -0.022 0.241 -0.263 7.109 4.055 0.068 N6 #14 C4 #4 3.692 -0.031 0.220 -0.250 -6.257 4.055 0.068 N6 #14 C5 #5 4.678 -0.043 0.010 -0.053 7.446 4.055 0.068 N6 #14 C6 #6 4.649 -0.044 0.011 -0.055 -6.643 4.055 0.068 N6 #14 N1 #9 3.583 -0.063 0.132 -0.195 16.382 3.767 0.070 N6 #14 N3 #11 4.060 -0.067 0.042 -0.109 23.873 3.890 0.072 N6 #14 N4 #12 2.740 2.713 4.208 -1.495 -18.900 3.938 0.072 N7 #15 C1 #1 4.277 -0.065 0.042 -0.107 -10.440 4.115 0.069 N7 #15 C2 #2 3.746 -0.031 0.224 -0.256 -9.022 4.115 0.069 N7 #15 C6 #6 3.752 -0.033 0.220 -0.253 7.903 4.115 0.069 N7 #15 C7 #7 3.184 0.698 1.429 -0.730 9.695 4.115 0.069 N7 #15 N6 #14 4.468 -0.050 0.015 -0.065 -47.122 3.962 0.072 N8 #16 C2 #2 3.763 -0.036 0.212 -0.248 -8.982 4.115 0.069 N8 #16 C3 #3 4.286 -0.065 0.041 -0.106 0.000 4.115 0.069 N8 #16 C4 #4 3.761 -0.036 0.213 -0.249 7.883 4.115 0.069 O1 #17 C2 #2 4.161 -0.059 0.033 -0.092 6.216 3.955 0.064 O1 #17 C3 #3 2.782 2.159 3.408 -1.248 0.000 3.955 0.064 O1 #17 C5 #5 3.543 -0.010 0.254 -0.264 5.407 3.955 0.064 O1 #17 C7 #7 2.948 1.088 1.951 -0.863 -7.995 3.955 0.064 O1 #17 N6 #14 4.269 -0.049 0.014 -0.063 28.258 3.767 0.072 O2 #18 C3 #3 3.538 -0.008 0.258 -0.266 0.000 3.955 0.064 O2 #18 C5 #5 2.771 2.256 3.537 -1.281 6.887 3.955 0.064 O2 #18 C6 #6 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064 O2 #18 C7 #7 4.344 -0.051 0.019 -0.070 -5.455 3.955 0.064 O3 #19 C1 #1 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064 O3 #19 C4 #4 4.134 -0.060 0.036 -0.096 -5.489 3.955 0.064 O3 #19 C5 #5 2.733 2.611 4.008 -1.397 6.980 3.955 0.064 O4 #20 C1 #1 2.741 2.534 3.906 -1.372 6.961 3.955 0.064 O4 #20 C2 #2 4.147 -0.059 0.035 -0.094 6.237 3.955 0.064 O4 #20 C5 #5 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064 H1 #21 C3 #3 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025 H1 #21 C4 #4 3.908 -0.024 0.017 -0.040 1.674 3.793 0.025 H1 #21 C5 #5 3.441 -0.010 0.083 -0.093 -1.605 3.793 0.025 H1 #21 C8 #8 3.074 0.116 0.308 -0.192 1.762 3.793 0.025 H1 #21 N1 #9 2.623 0.307 0.647 -0.340 -6.300 3.368 0.034 H1 #21 N5 #13 2.895 0.181 0.429 -0.248 8.191 3.633 0.028 H1 #21 N8 #16 2.718 0.502 0.886 -0.385 12.239 3.667 0.028 H1 #21 O4 #20 2.461 0.744 1.267 -0.524 -10.314 3.368 0.034 H5 #22 C1 #1 3.438 -0.009 0.084 -0.093 -1.607 3.793 0.025 H5 #22 C2 #2 3.888 -0.024 0.018 -0.042 -1.918 3.793 0.025 H5 #22 C3 #3 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025 H5 #22 N7 #15 2.694 0.562 0.969 -0.408 12.348 3.667 0.028 H5 #22 N8 #16 2.698 0.551 0.954 -0.404 12.329 3.667 0.028 H5 #22 O2 #18 2.515 0.568 1.024 -0.456 -10.098 3.368 0.034 H5 #22 O3 #19 2.437 0.837 1.395 -0.558 -10.414 3.368 0.034 H7 #23 C2 #2 3.283 0.020 0.145 -0.126 -1.699 3.793 0.025 H7 #23 C4 #4 3.135 0.078 0.247 -0.169 1.560 3.793 0.025 H7 #23 N5 #13 3.148 0.022 0.166 -0.144 7.542 3.633 0.028 H7 #23 N7 #15 3.188 0.018 0.156 -0.138 13.955 3.667 0.028 H7 #23 O1 #17 2.582 0.398 0.784 -0.386 -9.842 3.368 0.034 H4 #24 N5 #13 2.786 0.064 0.268 -0.204 15.308 3.299 0.034 H4 #24 N6 #14 2.601 -0.017 0.017 -0.035 -23.905 2.602 0.017 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CITDIS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37 CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37 H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6 C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5 H82 #17 5 H83 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC H82 #17 HC H83 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177 CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150 H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232 C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000 CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000 H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000 C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.12371 Bond Stretching 2.26936 Angle Bending 4.55716 Out-of-Plane Bending 0.01300 Stretch-Bend 0.13746 Bond Torsion Rotatable Bonds 4.15593 Ring Bonds 0.04740 Total Torsion 4.20333 Nonbonded vdW Repulsion 45.29853 vdW Attraction -24.41492 Net vdW 20.88361 Electrostatic 0.05980 RMS gradient = 2.17E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.320 5.573 C1 #1 C6 #10 37 37 0 1.400 1.374 0.026 0.256 5.573 C1 #1 O1 #12 37 6 0 1.401 1.376 0.025 0.240 5.614 C2 #2 CL2 #3 37 12 0 1.733 1.721 0.012 0.036 3.378 C2 #2 C3 #4 37 37 0 1.401 1.374 0.027 0.278 5.573 C3 #4 CL3 #5 37 12 0 1.729 1.721 0.008 0.014 3.378 C3 #4 C4 #6 37 37 0 1.400 1.374 0.026 0.267 5.573 C4 #6 H4 #7 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #6 C5 #8 37 37 0 1.397 1.374 0.023 0.204 5.573 C5 #8 H5 #9 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #8 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573 C6 #10 CL6 #11 37 12 0 1.725 1.721 0.004 0.004 3.378 O1 #12 C7 #13 6 3 0 1.390 1.355 0.035 0.464 5.801 C7 #13 O7 #14 3 7 0 1.224 1.222 0.002 0.003 12.950 C7 #13 C8 #15 3 1 0 1.499 1.492 0.007 0.014 4.190 C8 #15 H81 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H82 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #15 H83 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.2694 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.789 119.977 0.812 0.010 0.669 C2 C1 #1 O1 37 37 6 0 119.789 116.495 3.294 0.225 0.968 C6 C1 #1 O1 37 37 6 0 119.385 116.495 2.890 0.174 0.968 C1 C2 #2 CL2 37 37 12 0 119.534 118.495 1.039 0.022 0.950 C1 C2 #2 C3 37 37 37 0 119.013 119.977 -0.964 0.014 0.669 CL2 C2 #2 C3 12 37 37 0 121.450 118.495 2.955 0.178 0.950 C2 C3 #4 CL3 37 37 12 0 122.505 118.495 4.010 0.326 0.950 C2 C3 #4 C4 37 37 37 0 120.159 119.977 0.182 0.000 0.669 CL3 C3 #4 C4 12 37 37 0 117.334 118.495 -1.161 0.028 0.950 C3 C4 #6 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563 C3 C4 #6 C5 37 37 37 0 120.364 119.977 0.387 0.002 0.669 H4 C4 #6 C5 5 37 37 0 119.353 120.571 -1.218 0.018 0.563 C4 C5 #8 H5 37 37 5 0 119.634 120.571 -0.937 0.011 0.563 C4 C5 #8 C6 37 37 37 0 119.881 119.977 -0.096 0.000 0.669 H5 C5 #8 C6 5 37 37 0 120.485 120.571 -0.086 0.000 0.563 C1 C6 #10 C5 37 37 37 0 119.772 119.977 -0.205 0.001 0.669 C1 C6 #10 CL6 37 37 12 0 121.524 118.495 3.029 0.187 0.950 C5 C6 #10 CL6 37 37 12 0 118.702 118.495 0.207 0.001 0.950 C1 O1 #12 C7 37 6 3 0 111.510 95.300 16.210 3.137 0.614 O1 C7 #13 O7 6 3 7 0 126.434 124.425 2.009 0.101 1.155 O1 C7 #13 C8 6 3 1 0 108.990 109.716 -0.726 0.012 1.043 O7 C7 #13 C8 7 3 1 0 124.576 124.410 0.166 0.001 0.938 C7 C8 #15 H81 3 1 5 0 109.810 108.385 1.425 0.029 0.650 C7 C8 #15 H82 3 1 5 0 109.313 108.385 0.928 0.012 0.650 C7 C8 #15 H83 3 1 5 0 109.805 108.385 1.420 0.028 0.650 H81 C8 #15 H82 5 1 5 0 108.596 108.836 -0.240 0.001 0.516 H81 C8 #15 H83 5 1 5 0 110.691 108.836 1.855 0.038 0.516 H82 C8 #15 H83 5 1 5 0 108.593 108.836 -0.243 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.5572 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.789 0.812 0.029 -0.024 -0.411 C6 C1 #1 C2 37 37 37 0 120.789 0.812 0.026 -0.022 -0.411 C2 C1 #1 O1 37 37 6 0 119.789 3.294 0.029 0.082 0.339 O1 C1 #1 C2 6 37 37 0 119.789 3.294 0.025 0.171 0.830 C6 C1 #1 O1 37 37 6 0 119.385 2.890 0.026 0.064 0.339 O1 C1 #1 C6 6 37 37 0 119.385 2.890 0.025 0.150 0.830 C1 C2 #2 CL2 37 37 12 0 119.534 1.039 0.029 0.023 0.300 CL2 C2 #2 C1 12 37 37 0 119.534 1.039 0.012 0.016 0.500 C1 C2 #2 C3 37 37 37 0 119.013 -0.964 0.029 0.029 -0.411 C3 C2 #2 C1 37 37 37 0 119.013 -0.964 0.027 0.027 -0.411 CL2 C2 #2 C3 12 37 37 0 121.450 2.955 0.012 0.046 0.500 C3 C2 #2 CL2 37 37 12 0 121.450 2.955 0.027 0.060 0.300 C2 C3 #4 CL3 37 37 12 0 122.505 4.010 0.027 0.082 0.300 CL3 C3 #4 C2 12 37 37 0 122.505 4.010 0.008 0.039 0.500 C2 C3 #4 C4 37 37 37 0 120.159 0.182 0.027 -0.005 -0.411 C4 C3 #4 C2 37 37 37 0 120.159 0.182 0.026 -0.005 -0.411 CL3 C3 #4 C4 12 37 37 0 117.334 -1.161 0.008 -0.011 0.500 C4 C3 #4 CL3 37 37 12 0 117.334 -1.161 0.026 -0.023 0.300 C3 C4 #6 H4 37 37 5 0 120.282 -0.289 0.026 -0.005 0.250 H4 C4 #6 C3 5 37 37 0 120.282 -0.289 0.004 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 120.364 0.387 0.026 -0.011 -0.411 C5 C4 #6 C3 37 37 37 0 120.364 0.387 0.023 -0.009 -0.411 H4 C4 #6 C5 5 37 37 0 119.353 -1.218 0.004 -0.004 0.279 C5 C4 #6 H4 37 37 5 0 119.353 -1.218 0.023 -0.018 0.250 C4 C5 #8 H5 37 37 5 0 119.634 -0.937 0.023 -0.014 0.250 H5 C5 #8 C4 5 37 37 0 119.634 -0.937 0.004 -0.002 0.279 C4 C5 #8 C6 37 37 37 0 119.881 -0.096 0.023 0.002 -0.411 C6 C5 #8 C4 37 37 37 0 119.881 -0.096 0.020 0.002 -0.411 H5 C5 #8 C6 5 37 37 0 120.485 -0.086 0.004 0.000 0.279 C6 C5 #8 H5 37 37 5 0 120.485 -0.086 0.020 -0.001 0.250 C1 C6 #10 C5 37 37 37 0 119.772 -0.205 0.026 0.005 -0.411 C5 C6 #10 C1 37 37 37 0 119.772 -0.205 0.020 0.004 -0.411 C1 C6 #10 CL6 37 37 12 0 121.524 3.029 0.026 0.059 0.300 CL6 C6 #10 C1 12 37 37 0 121.524 3.029 0.004 0.015 0.500 C5 C6 #10 CL6 37 37 12 0 118.702 0.207 0.020 0.003 0.300 CL6 C6 #10 C5 12 37 37 0 118.702 0.207 0.004 0.001 0.500 C1 O1 #12 C7 37 6 3 0 111.510 16.210 0.025 -0.325 -0.320 C7 O1 #12 C1 3 6 37 0 111.510 16.210 0.035 -0.316 -0.225 O1 C7 #13 O7 6 3 7 0 126.434 2.009 0.035 0.086 0.494 O7 C7 #13 O1 7 3 6 0 126.434 2.009 0.002 0.005 0.578 O1 C7 #13 C8 6 3 1 0 108.990 -0.726 0.035 -0.046 0.732 C8 C7 #13 O1 1 3 6 0 108.990 -0.726 0.007 -0.004 0.338 O7 C7 #13 C8 7 3 1 0 124.576 0.166 0.002 0.001 0.856 C8 C7 #13 O7 1 3 7 0 124.576 0.166 0.007 0.000 0.154 C7 C8 #15 H81 3 1 5 0 109.810 1.425 0.007 0.004 0.157 H81 C8 #15 C7 5 1 3 0 109.810 1.425 0.000 0.000 0.115 C7 C8 #15 H82 3 1 5 0 109.313 0.928 0.007 0.003 0.157 H82 C8 #15 C7 5 1 3 0 109.313 0.928 0.001 0.000 0.115 C7 C8 #15 H83 3 1 5 0 109.805 1.420 0.007 0.004 0.157 H83 C8 #15 C7 5 1 3 0 109.805 1.420 0.000 0.000 0.115 H81 C8 #15 H82 5 1 5 0 108.596 -0.240 0.000 0.000 0.115 H82 C8 #15 H81 5 1 5 0 108.596 -0.240 0.001 0.000 0.115 H81 C8 #15 H83 5 1 5 0 110.691 1.855 0.000 0.000 0.115 H83 C8 #15 H81 5 1 5 0 110.691 1.855 0.000 0.000 0.115 H82 C8 #15 H83 5 1 5 0 108.593 -0.243 0.001 0.000 0.115 H83 C8 #15 H82 5 1 5 0 108.593 -0.243 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1375 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #12 37 37 37 6 -1.939 0.004 0.048 C2 C1 O1 C6 #10 37 37 6 37 1.919 0.004 0.048 C6 C1 O1 C2 #2 37 37 6 37 -1.911 0.004 0.048 C1 C2 CL2 C3 #4 37 37 12 37 -0.507 0.000 0.035 C1 C2 C3 CL2 #3 37 37 37 12 0.505 0.000 0.035 CL2 C2 C3 C1 #1 12 37 37 37 -0.517 0.000 0.035 C2 C3 CL3 C4 #6 37 37 12 37 -0.345 0.000 0.035 C2 C3 C4 CL3 #5 37 37 37 12 0.336 0.000 0.035 CL3 C3 C4 C2 #2 12 37 37 37 -0.327 0.000 0.035 C3 C4 H4 C5 #8 37 37 5 37 -0.288 0.000 0.015 C3 C4 C5 H4 #7 37 37 37 5 0.289 0.000 0.015 H4 C4 C5 C3 #4 5 37 37 37 -0.286 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #9 37 37 37 5 0.000 0.000 0.015 H5 C5 C6 C4 #6 5 37 37 37 0.000 0.000 0.015 C1 C6 C5 CL6 #11 37 37 37 12 -0.408 0.000 0.035 C1 C6 CL6 C5 #8 37 37 12 37 0.415 0.000 0.035 C5 C6 CL6 C1 #1 37 37 12 37 -0.403 0.000 0.035 O1 C7 O7 C8 #15 6 3 7 1 0.000 0.000 0.141 O1 C7 C8 O7 #14 6 3 1 7 0.000 0.000 0.141 O7 C7 C8 O1 #12 7 3 1 6 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #4 CL3 37 37 37 12 0 179.772 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #4 C4 37 37 37 37 0 -0.627 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #8 C4 37 37 37 37 0 0.577 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #8 H5 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000 C1 O1 #12 C7 #13 O7 37 6 3 7 0 0.035 0.189 0.635 5.890 -0.446 C1 O1 #12 C7 #13 C8 37 6 3 1 0 -179.947 0.000 -0.677 5.854 0.521 C2 C1 #1 C6 #10 C5 37 37 37 37 0 -1.633 0.006 0.000 7.000 0.000 C2 C1 #1 C6 #10 CL6 37 37 37 12 0 177.889 0.009 0.000 7.000 0.000 C2 C1 #1 O1 #12 C7 37 37 6 3 0 91.465 2.574 0.000 2.576 0.000 C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #6 C5 37 37 37 37 0 -0.406 0.000 0.000 7.000 0.000 CL2 C2 #2 C1 #1 C6 12 37 37 37 0 -177.771 0.011 0.000 7.000 0.000 CL2 C2 #2 C1 #1 O1 12 37 37 6 0 -0.005 0.000 0.000 7.000 0.000 CL2 C2 #2 C3 #4 CL3 12 37 37 12 0 -0.820 0.001 0.000 7.000 0.000 CL2 C2 #2 C3 #4 C4 12 37 37 37 0 178.782 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.649 0.006 0.000 7.000 0.000 C3 C2 #2 C1 #1 O1 37 37 37 6 0 179.415 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #8 H5 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #8 C6 37 37 37 37 0 0.434 0.000 0.000 7.000 0.000 CL3 C3 #4 C4 #6 H4 12 37 37 5 0 -0.450 0.000 0.000 7.000 0.000 CL3 C3 #4 C4 #6 C5 12 37 37 37 0 179.216 0.001 0.000 7.000 0.000 C4 C5 #8 C6 #10 CL6 37 37 37 12 0 -178.959 0.002 0.000 7.000 0.000 H4 C4 #6 C5 #8 H5 5 37 37 5 0 0.156 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #8 C6 5 37 37 37 0 -179.897 0.000 0.000 7.000 0.000 C5 C6 #10 C1 #1 O1 37 37 37 6 0 -179.408 0.001 0.000 7.000 0.000 H5 C5 #8 C6 #10 CL6 5 37 37 12 0 0.988 0.002 0.000 7.000 0.000 C6 C1 #1 O1 #12 C7 37 37 6 3 0 -90.738 2.576 0.000 2.576 0.000 CL6 C6 #10 C1 #1 O1 12 37 37 6 0 0.114 0.000 0.000 7.000 0.000 O1 C7 #13 C8 #15 H81 6 3 1 5 0 60.979 -0.477 0.000 -0.624 0.330 O1 C7 #13 C8 #15 H82 6 3 1 5 0 -179.982 0.000 0.000 -0.624 0.330 O1 C7 #13 C8 #15 H83 6 3 1 5 0 -60.950 -0.477 0.000 -0.624 0.330 O7 C7 #13 C8 #15 H81 7 3 1 5 0 -119.004 -0.599 0.659 -1.407 0.308 O7 C7 #13 C8 #15 H82 7 3 1 5 0 0.035 0.967 0.659 -1.407 0.308 O7 C7 #13 C8 #15 H83 7 3 1 5 0 119.067 -0.598 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 4.2033 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.099 20.884 45.299 -24.415 0.060 4.156 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL3 #5 C1 #1 4.034 -0.133 0.191 -0.324 -0.891 4.142 0.136 CL3 #5 CL2 #3 3.235 1.980 4.507 -2.527 2.376 4.089 0.276 C4 #6 C1 #1 2.785 4.093 5.985 -1.892 -1.087 4.193 0.068 C4 #6 CL2 #3 4.036 -0.133 0.190 -0.323 1.618 4.142 0.136 H4 #7 C1 #1 3.874 -0.024 0.019 -0.043 1.047 3.793 0.025 H4 #7 C2 #2 3.416 -0.007 0.091 -0.097 1.908 3.793 0.025 H4 #7 CL3 #5 2.807 0.736 1.379 -0.643 -2.314 3.713 0.053 C5 #8 C2 #2 2.811 3.748 5.535 -1.787 -2.312 4.193 0.068 C5 #8 CL2 #3 4.544 -0.108 0.041 -0.149 1.919 4.142 0.136 C5 #8 CL3 #5 3.991 -0.129 0.219 -0.348 1.636 4.142 0.136 H5 #9 C1 #1 3.407 -0.005 0.094 -0.099 0.891 3.793 0.025 H5 #9 C2 #2 3.898 -0.024 0.017 -0.041 2.233 3.793 0.025 H5 #9 C3 #4 3.409 -0.006 0.093 -0.098 1.911 3.793 0.025 H5 #9 H4 #7 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 C6 #10 CL2 #3 4.024 -0.132 0.197 -0.330 -1.915 4.142 0.136 C6 #10 C3 #4 2.800 3.895 5.727 -1.832 2.738 4.193 0.068 C6 #10 CL3 #5 4.527 -0.109 0.043 -0.152 -2.273 4.142 0.136 C6 #10 H4 #7 3.398 -0.004 0.097 -0.101 1.918 3.793 0.025 CL6 #11 C2 #2 4.035 -0.133 0.191 -0.324 -1.910 4.142 0.136 CL6 #11 C3 #4 4.524 -0.110 0.043 -0.153 -2.274 4.142 0.136 CL6 #11 C4 #6 3.992 -0.129 0.218 -0.347 1.636 4.142 0.136 CL6 #11 H5 #9 2.833 0.647 1.253 -0.606 -2.293 3.713 0.053 O1 #12 CL2 #3 2.968 1.492 2.954 -1.462 3.396 3.866 0.132 O1 #12 C3 #4 3.699 -0.051 0.137 -0.188 -2.734 3.936 0.063 O1 #12 C4 #6 4.186 -0.055 0.028 -0.084 2.734 3.936 0.063 O1 #12 C5 #8 3.693 -0.050 0.140 -0.190 2.321 3.936 0.063 O1 #12 CL6 #11 3.000 1.279 2.645 -1.366 3.361 3.866 0.132 C7 #13 C2 #2 3.168 0.679 1.386 -0.707 9.029 4.095 0.067 C7 #13 CL2 #3 3.486 0.122 0.832 -0.710 -10.953 4.038 0.136 C7 #13 C3 #4 4.392 -0.058 0.027 -0.085 8.720 4.095 0.067 C7 #13 C5 #8 4.380 -0.058 0.028 -0.086 -7.409 4.095 0.067 C7 #13 C6 #10 3.154 0.724 1.451 -0.728 9.068 4.095 0.067 C7 #13 CL6 #11 3.505 0.096 0.782 -0.686 -10.896 4.038 0.136 O7 #14 C1 #1 2.649 3.069 4.581 -1.512 -4.339 3.916 0.061 O7 #14 C2 #2 3.300 0.121 0.491 -0.370 -10.000 3.916 0.061 O7 #14 CL2 #3 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128 O7 #14 C3 #4 4.284 -0.049 0.019 -0.068 -7.731 3.916 0.061 O7 #14 C5 #8 4.271 -0.049 0.020 -0.069 6.571 3.916 0.061 O7 #14 C6 #10 3.284 0.138 0.520 -0.382 -10.050 3.916 0.061 O7 #14 CL6 #11 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128 C8 #15 C1 #1 3.622 0.001 0.288 -0.287 0.341 4.075 0.067 C8 #15 C2 #2 4.462 -0.053 0.020 -0.073 0.795 4.075 0.067 C8 #15 CL2 #3 4.402 -0.108 0.041 -0.149 -0.805 4.017 0.136 C8 #15 C6 #10 4.450 -0.053 0.021 -0.075 0.797 4.075 0.067 C8 #15 CL6 #11 4.431 -0.105 0.038 -0.143 -0.800 4.017 0.136 H81 #16 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H81 #16 CL2 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053 H81 #16 O1 #12 2.619 0.270 0.602 -0.332 0.000 3.325 0.035 H81 #16 O7 #14 3.106 -0.031 0.072 -0.103 0.000 3.280 0.036 H82 #17 O1 #12 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035 H82 #17 O7 #14 2.555 0.330 0.695 -0.365 0.000 3.280 0.036 H83 #18 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H83 #18 CL6 #11 4.111 -0.040 0.014 -0.054 0.000 3.713 0.053 H83 #18 O1 #12 2.619 0.271 0.603 -0.332 0.000 3.325 0.035 H83 #18 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CITNOI10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361 C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.01892 Bond Stretching 2.42031 Angle Bending 5.77963 Out-of-Plane Bending -0.40473 Stretch-Bend 0.53743 Bond Torsion Rotatable Bonds 0.61705 Ring Bonds 0.04834 Total Torsion 0.66539 Nonbonded vdW Repulsion 51.02422 vdW Attraction -27.39090 Net vdW 23.63333 Electrostatic -0.61244 RMS gradient = 1.32E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.029 2.893 S1 #1 C3 #7 15 3 0 1.769 1.748 0.021 0.111 3.536 O1 #2 C3 #7 7 3 0 1.227 1.222 0.005 0.025 12.950 O2 #3 C5 #9 7 3 0 1.225 1.222 0.003 0.011 12.950 N1 #4 C4 #8 10 1 0 1.456 1.436 0.020 0.128 4.664 N1 #4 C5 #9 10 3 0 1.381 1.369 0.012 0.056 5.829 N1 #4 H1 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663 C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.038 4.258 C1 #5 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #5 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #5 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #6 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 C4 #8 3 1 0 1.531 1.492 0.039 0.426 4.190 C4 #8 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #8 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 C6 #10 3 37 1 1.489 1.457 0.032 0.302 4.488 C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.278 5.573 C6 #10 C11 #15 37 37 0 1.400 1.374 0.026 0.266 5.573 C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.203 5.573 C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.170 5.573 C8 #12 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #13 C10 #14 37 37 0 1.394 1.374 0.020 0.160 5.573 C9 #13 H11 #26 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.181 5.573 C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.4203 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 98.827 97.326 1.501 0.065 1.325 C4 N1 #4 C5 1 10 3 0 119.640 119.600 0.040 0.000 0.821 C4 N1 #4 H1 1 10 28 0 117.145 120.066 -2.921 0.105 0.552 C5 N1 #4 H1 3 10 28 0 117.811 120.277 -2.466 0.078 0.575 C2 C1 #5 H2 1 1 5 0 111.528 110.549 0.979 0.013 0.636 C2 C1 #5 H3 1 1 5 0 111.858 110.549 1.309 0.024 0.636 C2 C1 #5 H4 1 1 5 0 109.783 110.549 -0.766 0.008 0.636 H2 C1 #5 H3 5 1 5 0 108.522 108.836 -0.314 0.001 0.516 H2 C1 #5 H4 5 1 5 0 107.563 108.836 -1.273 0.018 0.516 H3 C1 #5 H4 5 1 5 0 107.408 108.836 -1.428 0.023 0.516 S1 C2 #6 C1 15 1 1 0 111.502 107.397 4.105 0.267 0.743 S1 C2 #6 H5 15 1 5 0 110.405 109.609 0.796 0.008 0.576 S1 C2 #6 H6 15 1 5 0 107.598 109.609 -2.011 0.052 0.576 C1 C2 #6 H5 1 1 5 0 110.782 110.549 0.233 0.001 0.636 C1 C2 #6 H6 1 1 5 0 109.209 110.549 -1.340 0.025 0.636 H5 C2 #6 H6 5 1 5 0 107.188 108.836 -1.648 0.031 0.516 S1 C3 #7 O1 15 3 7 0 120.410 123.313 -2.903 0.208 1.101 S1 C3 #7 C4 15 3 1 0 116.745 113.612 3.133 0.216 1.024 O1 C3 #7 C4 7 3 1 0 122.560 124.410 -1.850 0.071 0.938 N1 C4 #8 C3 10 1 3 0 116.672 102.655 14.017 2.464 0.634 N1 C4 #8 H7 10 1 5 0 109.165 107.646 1.519 0.037 0.740 N1 C4 #8 H8 10 1 5 0 106.523 107.646 -1.123 0.021 0.740 C3 C4 #8 H7 3 1 5 0 107.981 108.385 -0.404 0.002 0.650 C3 C4 #8 H8 3 1 5 0 107.472 108.385 -0.913 0.012 0.650 H7 C4 #8 H8 5 1 5 0 108.806 108.836 -0.030 0.000 0.516 O2 C5 #9 N1 7 3 10 0 122.852 127.152 -4.300 0.379 0.907 O2 C5 #9 C6 7 3 37 1 120.634 119.968 0.666 0.007 0.734 N1 C5 #9 C6 10 3 37 1 116.448 112.495 3.953 0.367 1.101 C5 C6 #10 C7 3 37 37 1 121.980 114.475 7.505 0.934 0.798 C5 C6 #10 C11 3 37 37 1 118.365 114.475 3.890 0.258 0.798 C7 C6 #10 C11 37 37 37 0 119.648 119.977 -0.329 0.002 0.669 C6 C7 #11 C8 37 37 37 0 119.957 119.977 -0.020 0.000 0.669 C6 C7 #11 H9 37 37 5 0 121.198 120.571 0.627 0.005 0.563 C8 C7 #11 H9 37 37 5 0 118.823 120.571 -1.748 0.038 0.563 C7 C8 #12 C9 37 37 37 0 120.113 119.977 0.136 0.000 0.669 C7 C8 #12 H10 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C9 C8 #12 H10 37 37 5 0 119.843 120.571 -0.728 0.007 0.563 C8 C9 #13 C10 37 37 37 0 120.111 119.977 0.134 0.000 0.669 C8 C9 #13 H11 37 37 5 0 119.987 120.571 -0.584 0.004 0.563 C10 C9 #13 H11 37 37 5 0 119.899 120.571 -0.672 0.006 0.563 C9 C10 #14 C11 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C9 C10 #14 H12 37 37 5 0 120.099 120.571 -0.472 0.003 0.563 C11 C10 #14 H12 37 37 5 0 119.928 120.571 -0.643 0.005 0.563 C6 C11 #15 C10 37 37 37 0 120.187 119.977 0.210 0.001 0.669 C6 C11 #15 H13 37 37 5 0 120.171 120.571 -0.400 0.002 0.563 C10 C11 #15 H13 37 37 5 0 119.641 120.571 -0.930 0.011 0.563 TOTAL ANGLE STRAIN ENERGY = 5.7796 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 98.827 1.501 0.012 0.014 0.300 C3 S1 #1 C2 3 15 1 0 98.827 1.501 0.021 0.024 0.300 C4 N1 #4 C5 1 10 3 0 119.640 0.040 0.020 0.000 -0.021 C5 N1 #4 C4 3 10 1 0 119.640 0.040 0.012 0.000 0.340 C4 N1 #4 H1 1 10 28 0 117.145 -2.921 0.020 -0.023 0.155 H1 N1 #4 C4 28 10 1 0 117.145 -2.921 -0.003 -0.001 -0.051 C5 N1 #4 H1 3 10 28 0 117.811 -2.466 0.012 -0.010 0.137 H1 N1 #4 C5 28 10 3 0 117.811 -2.466 -0.003 0.001 0.066 C2 C1 #5 H2 1 1 5 0 111.528 0.979 0.011 0.006 0.227 H2 C1 #5 C2 5 1 1 0 111.528 0.979 0.002 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.858 1.309 0.011 0.008 0.227 H3 C1 #5 C2 5 1 1 0 111.858 1.309 0.002 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.783 -0.766 0.011 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.783 -0.766 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.522 -0.314 0.002 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.522 -0.314 0.002 0.000 0.115 H2 C1 #5 H4 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115 H4 C1 #5 H2 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115 H3 C1 #5 H4 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115 H4 C1 #5 H3 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 111.502 4.105 0.012 0.027 0.217 C1 C2 #6 S1 1 1 15 0 111.502 4.105 0.011 0.016 0.139 S1 C2 #6 H5 15 1 5 0 110.405 0.796 0.012 0.006 0.255 H5 C2 #6 S1 5 1 15 0 110.405 0.796 0.001 0.000 0.018 S1 C2 #6 H6 15 1 5 0 107.598 -2.011 0.012 -0.015 0.255 H6 C2 #6 S1 5 1 15 0 107.598 -2.011 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.782 0.233 0.011 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.782 0.233 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 109.209 -1.340 0.011 -0.009 0.227 H6 C2 #6 C1 5 1 1 0 109.209 -1.340 0.002 0.000 0.070 H5 C2 #6 H6 5 1 5 0 107.188 -1.648 0.001 -0.001 0.115 H6 C2 #6 H5 5 1 5 0 107.188 -1.648 0.002 -0.001 0.115 S1 C3 #7 O1 15 3 7 0 120.410 -2.903 0.021 -0.078 0.500 O1 C3 #7 S1 7 3 15 0 120.410 -2.903 0.005 -0.011 0.300 S1 C3 #7 C4 15 3 1 0 116.745 3.133 0.021 0.084 0.500 C4 C3 #7 S1 1 3 15 0 116.745 3.133 0.039 0.092 0.300 O1 C3 #7 C4 7 3 1 0 122.560 -1.850 0.005 -0.021 0.856 C4 C3 #7 O1 1 3 7 0 122.560 -1.850 0.039 -0.028 0.154 N1 C4 #8 C3 10 1 3 0 116.672 14.017 0.020 0.137 0.195 C3 C4 #8 N1 3 1 10 0 116.672 14.017 0.039 0.052 0.038 N1 C4 #8 H7 10 1 5 0 109.165 1.519 0.020 0.020 0.261 H7 C4 #8 N1 5 1 10 0 109.165 1.519 0.002 0.000 0.043 N1 C4 #8 H8 10 1 5 0 106.523 -1.123 0.020 -0.015 0.261 H8 C4 #8 N1 5 1 10 0 106.523 -1.123 0.002 0.000 0.043 C3 C4 #8 H7 3 1 5 0 107.981 -0.404 0.039 -0.006 0.157 H7 C4 #8 C3 5 1 3 0 107.981 -0.404 0.002 0.000 0.115 C3 C4 #8 H8 3 1 5 0 107.472 -0.913 0.039 -0.014 0.157 H8 C4 #8 C3 5 1 3 0 107.472 -0.913 0.002 0.000 0.115 H7 C4 #8 H8 5 1 5 0 108.806 -0.030 0.002 0.000 0.115 H8 C4 #8 H7 5 1 5 0 108.806 -0.030 0.002 0.000 0.115 O2 C5 #9 N1 7 3 10 0 122.852 -4.300 0.003 -0.029 0.771 N1 C5 #9 O2 10 3 7 0 122.852 -4.300 0.012 -0.045 0.353 O2 C5 #9 C6 7 3 37 2 120.634 0.666 0.003 0.004 0.707 C6 C5 #9 O2 37 3 7 2 120.634 0.666 0.032 0.000 0.007 N1 C5 #9 C6 10 3 37 2 116.448 3.953 0.012 0.035 0.300 C6 C5 #9 N1 37 3 10 2 116.448 3.953 0.032 0.094 0.300 C5 C6 #10 C7 3 37 37 1 121.980 7.505 0.032 0.106 0.179 C7 C6 #10 C5 37 37 3 1 121.980 7.505 0.027 0.111 0.217 C5 C6 #10 C11 3 37 37 1 118.365 3.890 0.032 0.055 0.179 C11 C6 #10 C5 37 37 3 1 118.365 3.890 0.026 0.056 0.217 C7 C6 #10 C11 37 37 37 0 119.648 -0.329 0.027 0.009 -0.411 C11 C6 #10 C7 37 37 37 0 119.648 -0.329 0.026 0.009 -0.411 C6 C7 #11 C8 37 37 37 0 119.957 -0.020 0.027 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.957 -0.020 0.023 0.000 -0.411 C6 C7 #11 H9 37 37 5 0 121.198 0.627 0.027 0.011 0.250 H9 C7 #11 C6 5 37 37 0 121.198 0.627 0.002 0.001 0.279 C8 C7 #11 H9 37 37 5 0 118.823 -1.748 0.023 -0.025 0.250 H9 C7 #11 C8 5 37 37 0 118.823 -1.748 0.002 -0.003 0.279 C7 C8 #12 C9 37 37 37 0 120.113 0.136 0.023 -0.003 -0.411 C9 C8 #12 C7 37 37 37 0 120.113 0.136 0.021 -0.003 -0.411 C7 C8 #12 H10 37 37 5 0 120.042 -0.529 0.023 -0.008 0.250 H10 C8 #12 C7 5 37 37 0 120.042 -0.529 0.003 -0.001 0.279 C9 C8 #12 H10 37 37 5 0 119.843 -0.728 0.021 -0.010 0.250 H10 C8 #12 C9 5 37 37 0 119.843 -0.728 0.003 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.111 0.134 0.021 -0.003 -0.411 C10 C9 #13 C8 37 37 37 0 120.111 0.134 0.020 -0.003 -0.411 C8 C9 #13 H11 37 37 5 0 119.987 -0.584 0.021 -0.008 0.250 H11 C9 #13 C8 5 37 37 0 119.987 -0.584 0.004 -0.001 0.279 C10 C9 #13 H11 37 37 5 0 119.899 -0.672 0.020 -0.009 0.250 H11 C9 #13 C10 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 119.972 -0.005 0.020 0.000 -0.411 C11 C10 #14 C9 37 37 37 0 119.972 -0.005 0.022 0.000 -0.411 C9 C10 #14 H12 37 37 5 0 120.099 -0.472 0.020 -0.006 0.250 H12 C10 #14 C9 5 37 37 0 120.099 -0.472 0.003 -0.001 0.279 C11 C10 #14 H12 37 37 5 0 119.928 -0.643 0.022 -0.009 0.250 H12 C10 #14 C11 5 37 37 0 119.928 -0.643 0.003 -0.001 0.279 C6 C11 #15 C10 37 37 37 0 120.187 0.210 0.026 -0.006 -0.411 C10 C11 #15 C6 37 37 37 0 120.187 0.210 0.022 -0.005 -0.411 C6 C11 #15 H13 37 37 5 0 120.171 -0.400 0.026 -0.007 0.250 H13 C11 #15 C6 5 37 37 0 120.171 -0.400 0.004 -0.001 0.279 C10 C11 #15 H13 37 37 5 0 119.641 -0.930 0.022 -0.013 0.250 H13 C11 #15 C10 5 37 37 0 119.641 -0.930 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5374 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C5 H1 #16 1 10 3 28 -23.390 -0.240 -0.020 C4 N1 H1 C5 #9 1 10 28 3 22.815 -0.228 -0.020 C5 N1 H1 C4 #8 3 10 28 1 -22.961 -0.231 -0.020 S1 C3 O1 C4 #8 15 3 7 1 5.331 0.081 0.130 S1 C3 C4 O1 #2 15 3 1 7 -5.148 0.076 0.130 O1 C3 C4 S1 #1 7 3 1 15 5.455 0.085 0.130 O2 C5 N1 C6 #10 7 3 10 37 2.617 0.017 0.116 O2 C5 C6 N1 #4 7 3 37 10 -2.555 0.017 0.116 N1 C5 C6 O2 #3 10 3 37 7 2.455 0.015 0.116 C5 C6 C7 C11 #15 3 37 37 37 -0.850 0.000 0.027 C5 C6 C11 C7 #11 3 37 37 37 0.819 0.000 0.027 C7 C6 C11 C5 #9 37 37 37 3 -0.829 0.000 0.027 C6 C7 C8 H9 #24 37 37 37 5 1.447 0.001 0.015 C6 C7 H9 C8 #12 37 37 5 37 -1.466 0.001 0.015 C8 C7 H9 C6 #10 37 37 5 37 1.431 0.001 0.015 C7 C8 C9 H10 #25 37 37 37 5 0.517 0.000 0.015 C7 C8 H10 C9 #13 37 37 5 37 -0.517 0.000 0.015 C9 C8 H10 C7 #11 37 37 5 37 0.516 0.000 0.015 C8 C9 C10 H11 #26 37 37 37 5 0.506 0.000 0.015 C8 C9 H11 C10 #14 37 37 5 37 -0.506 0.000 0.015 C10 C9 H11 C8 #12 37 37 5 37 0.505 0.000 0.015 C9 C10 C11 H12 #27 37 37 37 5 0.211 0.000 0.015 C9 C10 H12 C11 #15 37 37 5 37 -0.211 0.000 0.015 C11 C10 H12 C9 #13 37 37 5 37 0.211 0.000 0.015 C6 C11 C10 H13 #28 37 37 37 5 0.109 0.000 0.015 C6 C11 H13 C10 #14 37 37 5 37 -0.109 0.000 0.015 C10 C11 H13 C6 #10 37 37 5 37 0.108 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4047 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.872 0.414 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.876 0.307 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.990 0.001 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -16.311 0.280 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -139.628 0.395 0.000 0.400 0.300 S1 C3 #7 C4 #8 H8 15 3 1 5 0 103.147 0.625 0.000 0.400 0.300 O1 C3 #7 S1 #1 C2 7 3 15 1 0 -46.116 0.739 0.000 1.423 0.000 O1 C3 #7 C4 #8 N1 7 3 1 10 0 169.800 0.239 0.338 2.772 2.145 O1 C3 #7 C4 #8 H7 7 3 1 5 0 46.483 -0.147 0.659 -1.407 0.308 O1 C3 #7 C4 #8 H8 7 3 1 5 0 -70.742 -0.792 0.659 -1.407 0.308 O2 C5 #9 N1 #4 C4 7 3 10 1 0 -4.899 -0.417 -0.319 6.294 -0.147 O2 C5 #9 N1 #4 H1 7 3 10 28 0 -158.230 0.603 1.435 4.975 -0.454 O2 C5 #9 C6 #10 C7 7 3 37 37 1 -155.157 0.398 0.000 2.256 0.000 O2 C5 #9 C6 #10 C11 7 3 37 37 1 23.877 0.370 0.000 2.256 0.000 N1 C5 #9 C6 #10 C7 10 3 37 37 1 27.696 0.540 0.000 2.500 0.000 N1 C5 #9 C6 #10 C11 10 3 37 37 1 -153.269 0.506 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.428 0.035 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 139.855 0.591 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.175 0.017 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.840 0.033 0.000 0.000 0.400 C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.621 -0.273 3.100 -2.529 1.494 C3 C4 #8 N1 #4 H1 3 1 10 28 0 69.883 0.326 0.079 0.280 0.402 C4 N1 #4 C5 #9 C6 1 10 3 37 2 172.178 0.111 0.000 6.000 0.000 C5 N1 #4 C4 #8 H7 3 10 1 5 0 39.084 -1.317 -2.099 1.363 0.021 C5 N1 #4 C4 #8 H8 3 10 1 5 0 156.412 0.138 -2.099 1.363 0.021 C5 C6 #10 C7 #11 C8 3 37 37 37 0 -179.891 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.801 0.007 0.000 7.000 0.000 C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.805 0.000 0.000 7.000 0.000 C5 C6 #10 C11 #15 H13 3 37 37 5 0 -0.069 0.000 0.000 7.000 0.000 C6 C5 #9 N1 #4 H1 37 3 10 28 2 18.847 0.626 0.000 6.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.326 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.423 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.820 0.000 0.000 7.000 0.000 C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.137 0.003 0.000 7.000 0.000 C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.988 0.002 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.393 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.087 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.345 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.411 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H9 37 37 37 5 0 178.022 0.008 0.000 7.000 0.000 C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H10 37 37 37 5 0 179.010 0.002 0.000 7.000 0.000 C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.221 0.016 0.000 7.000 0.000 C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.761 0.000 0.000 7.000 0.000 H1 N1 #4 C4 #8 H7 28 10 1 5 0 -167.412 0.021 -0.616 0.000 0.274 H1 N1 #4 C4 #8 H8 28 10 1 5 0 -50.084 -0.488 -0.616 0.000 0.274 H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.739 0.000 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.903 -0.847 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.513 -0.815 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.349 -0.001 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.620 -0.818 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.215 -0.784 0.284 -1.386 0.314 H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.381 0.004 0.000 7.000 0.000 H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.405 0.000 0.000 7.000 0.000 H11 C9 #13 C10 #14 H12 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.6654 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.638 23.633 51.024 -27.391 -0.612 0.617 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.969 -0.112 0.141 -0.253 17.473 4.040 0.113 N1 #4 S1 #1 3.021 3.046 5.110 -2.064 21.964 4.162 0.130 N1 #4 O1 #2 3.675 -0.070 0.081 -0.151 27.825 3.717 0.070 C1 #5 O1 #2 3.547 -0.057 0.133 -0.190 0.000 3.747 0.067 C1 #5 O2 #3 3.738 -0.067 0.069 -0.135 0.000 3.747 0.067 C1 #5 N1 #4 4.421 -0.049 0.014 -0.063 0.000 3.914 0.070 C2 #6 O1 #2 2.972 0.456 1.054 -0.598 -10.803 3.747 0.067 C2 #6 N1 #4 4.404 -0.049 0.015 -0.064 -12.520 3.914 0.070 C3 #7 O2 #3 3.431 -0.028 0.218 -0.245 -35.349 3.776 0.066 C3 #7 C1 #5 3.237 0.272 0.775 -0.503 0.000 3.961 0.068 C4 #8 O2 #3 2.777 1.206 2.130 -0.924 -18.131 3.747 0.067 C4 #8 C1 #5 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068 C4 #8 C2 #6 4.042 -0.066 0.048 -0.114 5.055 3.938 0.068 C5 #9 S1 #1 3.595 0.159 0.869 -0.710 -18.381 4.198 0.129 C5 #9 C1 #5 4.134 -0.063 0.039 -0.102 0.000 3.961 0.068 C5 #9 C2 #6 4.565 -0.043 0.011 -0.053 9.000 3.961 0.068 C5 #9 C3 #7 3.307 0.196 0.651 -0.455 26.227 3.984 0.068 C6 #10 S1 #1 4.395 -0.130 0.097 -0.227 -2.389 4.286 0.134 C6 #10 C3 #7 4.565 -0.049 0.016 -0.066 4.032 4.095 0.067 C6 #10 C4 #8 3.789 -0.048 0.166 -0.214 2.019 4.075 0.067 C7 #11 S1 #1 5.038 -0.076 0.016 -0.092 3.632 4.286 0.134 C7 #11 O2 #3 3.599 -0.036 0.176 -0.211 5.836 3.916 0.061 C7 #11 N1 #4 2.904 1.859 3.033 -1.174 9.232 4.055 0.068 C7 #11 C4 #8 4.358 -0.058 0.028 -0.086 -4.081 4.075 0.067 C8 #12 N1 #4 4.280 -0.061 0.034 -0.095 8.398 4.055 0.068 C8 #12 C5 #9 3.801 -0.047 0.171 -0.218 -5.275 4.095 0.067 C9 #13 C5 #9 4.285 -0.062 0.037 -0.100 -6.249 4.095 0.067 C9 #13 C6 #10 2.797 3.936 5.780 -1.845 -1.131 4.193 0.068 C10 #14 O2 #3 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061 C10 #14 C5 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067 C10 #14 C7 #11 2.795 3.951 5.800 -1.849 1.969 4.193 0.068 C11 #15 S1 #1 5.045 -0.076 0.016 -0.091 3.627 4.286 0.134 C11 #15 O2 #3 2.824 1.542 2.550 -1.008 7.410 3.916 0.061 C11 #15 N1 #4 3.665 -0.023 0.240 -0.262 7.341 4.055 0.068 C11 #15 C8 #12 2.792 4.005 5.871 -1.866 1.972 4.193 0.068 H1 #16 S1 #1 2.958 -0.027 0.014 -0.041 -15.153 2.793 0.030 H1 #16 C3 #7 2.936 -0.001 0.139 -0.140 20.058 3.299 0.033 H1 #16 C6 #10 2.579 0.426 0.803 -0.378 3.022 3.403 0.031 H1 #16 C7 #11 2.637 0.310 0.637 -0.327 -6.859 3.403 0.031 H2 #17 S1 #1 2.959 0.656 1.213 -0.558 0.000 3.929 0.044 H2 #17 O2 #3 3.434 -0.034 0.020 -0.054 0.000 3.280 0.036 H2 #17 C3 #7 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027 H2 #17 C5 #9 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027 H2 #17 C11 #15 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025 H3 #18 S1 #1 3.017 0.503 0.996 -0.493 0.000 3.929 0.044 H3 #18 O1 #2 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036 H3 #18 O2 #3 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036 H3 #18 C3 #7 2.859 0.215 0.475 -0.260 0.000 3.633 0.027 H3 #18 C4 #8 3.667 -0.028 0.022 -0.050 0.000 3.599 0.028 H3 #18 C5 #9 3.722 -0.027 0.020 -0.047 0.000 3.633 0.027 H4 #19 S1 #1 3.732 -0.039 0.085 -0.124 0.000 3.929 0.044 H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036 H5 #20 C3 #7 2.830 0.251 0.528 -0.277 0.000 3.633 0.027 H5 #20 H2 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H5 #20 H3 #18 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H5 #20 H4 #19 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H6 #21 C3 #7 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H6 #21 H2 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H6 #21 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #21 H4 #19 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H7 #22 S1 #1 3.632 -0.029 0.119 -0.149 0.000 3.929 0.044 H7 #22 O1 #2 2.659 0.170 0.452 -0.283 0.000 3.280 0.036 H7 #22 O2 #3 2.502 0.448 0.865 -0.418 0.000 3.280 0.036 H7 #22 C5 #9 2.612 0.719 1.182 -0.463 0.000 3.633 0.027 H8 #23 S1 #1 3.375 0.049 0.288 -0.239 0.000 3.929 0.044 H8 #23 O1 #2 2.793 0.054 0.260 -0.206 0.000 3.280 0.036 H8 #23 C5 #9 3.295 -0.011 0.093 -0.104 0.000 3.633 0.027 H8 #23 H1 #16 2.381 0.030 0.149 -0.119 0.000 2.792 0.021 H9 #24 N1 #4 2.654 0.506 0.906 -0.400 -13.449 3.563 0.030 H9 #24 C5 #9 2.772 0.339 0.655 -0.316 7.198 3.633 0.027 H9 #24 C9 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #24 C10 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H9 #24 C11 #15 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H9 #24 H1 #16 2.241 0.118 0.294 -0.176 8.043 2.792 0.021 H10 #25 C6 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H10 #25 C10 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #25 C11 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #25 H9 #24 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H11 #26 C6 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025 H11 #26 C7 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #26 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #26 H10 #25 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H12 #27 C6 #10 3.408 -0.006 0.093 -0.099 0.931 3.793 0.025 H12 #27 C7 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H12 #27 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #27 H11 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H13 #28 O2 #3 2.549 0.342 0.713 -0.371 -10.924 3.280 0.036 H13 #28 C5 #9 2.680 0.528 0.921 -0.393 7.441 3.633 0.027 H13 #28 C7 #11 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H13 #28 C8 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H13 #28 C9 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #28 H12 #27 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CITPEA10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361 C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150 H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.82777 Bond Stretching 3.16437 Angle Bending 5.25079 Out-of-Plane Bending 0.19944 Stretch-Bend 0.85127 Bond Torsion Rotatable Bonds 0.78313 Ring Bonds 0.05674 Total Torsion 0.83987 Nonbonded vdW Repulsion 62.09417 vdW Attraction -34.95710 Net vdW 27.13707 Electrostatic -2.61504 RMS gradient = 1.46E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #6 15 1 0 1.819 1.805 0.014 0.042 2.893 S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.191 3.536 S2 #2 C3 #7 16 3 0 1.684 1.665 0.019 0.116 4.735 O1 #3 C6 #10 7 3 0 1.226 1.222 0.004 0.011 12.950 N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.216 4.664 N1 #4 C6 #10 10 3 0 1.378 1.369 0.009 0.030 5.829 N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663 C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.030 4.258 C1 #5 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #5 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #7 C4 #8 3 1 0 1.545 1.492 0.053 0.753 4.190 C4 #8 C5 #9 1 1 0 1.529 1.508 0.021 0.124 4.258 C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #9 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #9 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #10 C7 #11 3 37 1 1.490 1.457 0.033 0.326 4.488 C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.283 5.573 C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.281 5.573 C8 #12 C9 #13 37 37 0 1.398 1.374 0.024 0.214 5.573 C8 #12 H11 #27 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.163 5.573 C9 #13 H12 #28 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.151 5.573 C10 #14 H13 #29 37 5 0 1.087 1.084 0.003 0.005 5.306 C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.184 5.573 C11 #15 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #16 H15 #31 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.1644 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 101.760 97.326 4.434 0.553 1.325 C4 N1 #4 C6 1 10 3 0 121.545 119.600 1.945 0.067 0.821 C4 N1 #4 H1 1 10 28 0 117.475 120.066 -2.591 0.083 0.552 C6 N1 #4 H1 3 10 28 0 120.171 120.277 -0.106 0.000 0.575 C2 C1 #5 H2 1 1 5 0 111.487 110.549 0.938 0.012 0.636 C2 C1 #5 H3 1 1 5 0 111.915 110.549 1.366 0.026 0.636 C2 C1 #5 H4 1 1 5 0 109.729 110.549 -0.820 0.009 0.636 H2 C1 #5 H3 5 1 5 0 108.805 108.836 -0.031 0.000 0.516 H2 C1 #5 H4 5 1 5 0 107.431 108.836 -1.405 0.023 0.516 H3 C1 #5 H4 5 1 5 0 107.285 108.836 -1.551 0.027 0.516 S1 C2 #6 C1 15 1 1 0 112.430 107.397 5.033 0.398 0.743 S1 C2 #6 H5 15 1 5 0 110.873 109.609 1.264 0.020 0.576 S1 C2 #6 H6 15 1 5 0 107.033 109.609 -2.576 0.085 0.576 C1 C2 #6 H5 1 1 5 0 110.779 110.549 0.230 0.001 0.636 C1 C2 #6 H6 1 1 5 0 108.838 110.549 -1.711 0.041 0.636 H5 C2 #6 H6 5 1 5 0 106.628 108.836 -2.208 0.056 0.516 S1 C3 #7 S2 15 3 16 0 122.881 124.329 -1.448 0.046 0.981 S1 C3 #7 C4 15 3 1 0 116.044 113.612 2.432 0.130 1.024 S2 C3 #7 C4 16 3 1 0 120.725 119.986 0.739 0.011 0.949 N1 C4 #8 C3 10 1 3 0 111.892 102.655 9.237 1.109 0.634 N1 C4 #8 C5 10 1 1 0 109.727 109.960 -0.233 0.001 1.050 N1 C4 #8 H7 10 1 5 0 107.809 107.646 0.163 0.000 0.740 C3 C4 #8 C5 3 1 1 0 110.431 107.517 2.914 0.142 0.777 C3 C4 #8 H7 3 1 5 0 108.728 108.385 0.343 0.002 0.650 C5 C4 #8 H7 1 1 5 0 108.140 110.549 -2.409 0.082 0.636 C4 C5 #9 H8 1 1 5 0 111.294 110.549 0.745 0.008 0.636 C4 C5 #9 H9 1 1 5 0 111.634 110.549 1.085 0.016 0.636 C4 C5 #9 H10 1 1 5 0 110.589 110.549 0.040 0.000 0.636 H8 C5 #9 H9 5 1 5 0 107.657 108.836 -1.179 0.016 0.516 H8 C5 #9 H10 5 1 5 0 108.071 108.836 -0.765 0.007 0.516 H9 C5 #9 H10 5 1 5 0 107.425 108.836 -1.411 0.023 0.516 O1 C6 #10 N1 7 3 10 0 122.870 127.152 -4.282 0.375 0.907 O1 C6 #10 C7 7 3 37 1 120.185 119.968 0.217 0.001 0.734 N1 C6 #10 C7 10 3 37 1 116.943 112.495 4.448 0.463 1.101 C6 C7 #11 C8 3 37 37 1 122.587 114.475 8.112 1.086 0.798 C6 C7 #11 C12 3 37 37 1 117.949 114.475 3.474 0.206 0.798 C8 C7 #11 C12 37 37 37 0 119.449 119.977 -0.528 0.004 0.669 C7 C8 #12 C9 37 37 37 0 120.013 119.977 0.036 0.000 0.669 C7 C8 #12 H11 37 37 5 0 121.599 120.571 1.028 0.013 0.563 C9 C8 #12 H11 37 37 5 0 118.360 120.571 -2.211 0.061 0.563 C8 C9 #13 C10 37 37 37 0 120.174 119.977 0.197 0.001 0.669 C8 C9 #13 H12 37 37 5 0 120.019 120.571 -0.552 0.004 0.563 C10 C9 #13 H12 37 37 5 0 119.805 120.571 -0.766 0.007 0.563 C9 C10 #14 C11 37 37 37 0 120.063 119.977 0.086 0.000 0.669 C9 C10 #14 H13 37 37 5 0 120.021 120.571 -0.550 0.004 0.563 C11 C10 #14 H13 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C10 C11 #15 C12 37 37 37 0 119.953 119.977 -0.024 0.000 0.669 C10 C11 #15 H14 37 37 5 0 120.136 120.571 -0.435 0.002 0.563 C12 C11 #15 H14 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 C7 C12 #16 C11 37 37 37 0 120.336 119.977 0.359 0.002 0.669 C7 C12 #16 H15 37 37 5 0 120.112 120.571 -0.459 0.003 0.563 C11 C12 #16 H15 37 37 5 0 119.551 120.571 -1.020 0.013 0.563 TOTAL ANGLE STRAIN ENERGY = 5.2508 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 101.760 4.434 0.014 0.048 0.300 C3 S1 #1 C2 3 15 1 0 101.760 4.434 0.028 0.094 0.300 C4 N1 #4 C6 1 10 3 0 121.545 1.945 0.026 -0.003 -0.021 C6 N1 #4 C4 3 10 1 0 121.545 1.945 0.009 0.014 0.340 C4 N1 #4 H1 1 10 28 0 117.475 -2.591 0.026 -0.026 0.155 H1 N1 #4 C4 28 10 1 0 117.475 -2.591 -0.005 -0.002 -0.051 C6 N1 #4 H1 3 10 28 0 120.171 -0.106 0.009 0.000 0.137 H1 N1 #4 C6 28 10 3 0 120.171 -0.106 -0.005 0.000 0.066 C2 C1 #5 H2 1 1 5 0 111.487 0.938 0.010 0.005 0.227 H2 C1 #5 C2 5 1 1 0 111.487 0.938 0.001 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.915 1.366 0.010 0.008 0.227 H3 C1 #5 C2 5 1 1 0 111.915 1.366 0.001 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.729 -0.820 0.010 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.729 -0.820 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.805 -0.031 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.805 -0.031 0.001 0.000 0.115 H2 C1 #5 H4 5 1 5 0 107.431 -1.405 0.001 -0.001 0.115 H4 C1 #5 H2 5 1 5 0 107.431 -1.405 0.002 -0.001 0.115 H3 C1 #5 H4 5 1 5 0 107.285 -1.551 0.001 0.000 0.115 H4 C1 #5 H3 5 1 5 0 107.285 -1.551 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 112.430 5.033 0.014 0.039 0.217 C1 C2 #6 S1 1 1 15 0 112.430 5.033 0.010 0.017 0.139 S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.012 0.255 H5 C2 #6 S1 5 1 15 0 110.873 1.264 0.001 0.000 0.018 S1 C2 #6 H6 15 1 5 0 107.033 -2.576 0.014 -0.024 0.255 H6 C2 #6 S1 5 1 15 0 107.033 -2.576 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.779 0.230 0.010 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.779 0.230 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 108.838 -1.711 0.010 -0.010 0.227 H6 C2 #6 C1 5 1 1 0 108.838 -1.711 0.002 -0.001 0.070 H5 C2 #6 H6 5 1 5 0 106.628 -2.208 0.001 0.000 0.115 H6 C2 #6 H5 5 1 5 0 106.628 -2.208 0.002 -0.001 0.115 S1 C3 #7 S2 15 3 16 0 122.881 -1.448 0.028 -0.051 0.500 S2 C3 #7 S1 16 3 15 0 122.881 -1.448 0.019 -0.034 0.500 S1 C3 #7 C4 15 3 1 0 116.044 2.432 0.028 0.086 0.500 C4 C3 #7 S1 1 3 15 0 116.044 2.432 0.053 0.096 0.300 S2 C3 #7 C4 16 3 1 0 120.725 0.739 0.019 0.017 0.500 C4 C3 #7 S2 1 3 16 0 120.725 0.739 0.053 0.029 0.300 N1 C4 #8 C3 10 1 3 0 111.892 9.237 0.026 0.118 0.195 C3 C4 #8 N1 3 1 10 0 111.892 9.237 0.053 0.046 0.038 N1 C4 #8 C5 10 1 1 0 109.727 -0.233 0.026 -0.005 0.338 C5 C4 #8 N1 1 1 10 0 109.727 -0.233 0.021 -0.002 0.187 N1 C4 #8 H7 10 1 5 0 107.809 0.163 0.026 0.003 0.261 H7 C4 #8 N1 5 1 10 0 107.809 0.163 0.004 0.000 0.043 C3 C4 #8 C5 3 1 1 0 110.431 2.914 0.053 0.035 0.092 C5 C4 #8 C3 1 1 3 0 110.431 2.914 0.021 0.032 0.211 C3 C4 #8 H7 3 1 5 0 108.728 0.343 0.053 0.007 0.157 H7 C4 #8 C3 5 1 3 0 108.728 0.343 0.004 0.000 0.115 C5 C4 #8 H7 1 1 5 0 108.140 -2.409 0.021 -0.028 0.227 H7 C4 #8 C5 5 1 1 0 108.140 -2.409 0.004 -0.002 0.070 C4 C5 #9 H8 1 1 5 0 111.294 0.745 0.021 0.009 0.227 H8 C5 #9 C4 5 1 1 0 111.294 0.745 0.002 0.000 0.070 C4 C5 #9 H9 1 1 5 0 111.634 1.085 0.021 0.013 0.227 H9 C5 #9 C4 5 1 1 0 111.634 1.085 0.003 0.001 0.070 C4 C5 #9 H10 1 1 5 0 110.589 0.040 0.021 0.000 0.227 H10 C5 #9 C4 5 1 1 0 110.589 0.040 0.003 0.000 0.070 H8 C5 #9 H9 5 1 5 0 107.657 -1.179 0.002 -0.001 0.115 H9 C5 #9 H8 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115 H8 C5 #9 H10 5 1 5 0 108.071 -0.765 0.002 0.000 0.115 H10 C5 #9 H8 5 1 5 0 108.071 -0.765 0.003 -0.001 0.115 H9 C5 #9 H10 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115 H10 C5 #9 H9 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115 O1 C6 #10 N1 7 3 10 0 122.870 -4.282 0.004 -0.029 0.771 N1 C6 #10 O1 10 3 7 0 122.870 -4.282 0.009 -0.032 0.353 O1 C6 #10 C7 7 3 37 2 120.185 0.217 0.004 0.001 0.707 C7 C6 #10 O1 37 3 7 2 120.185 0.217 0.033 0.000 0.007 N1 C6 #10 C7 10 3 37 2 116.943 4.448 0.009 0.029 0.300 C7 C6 #10 N1 37 3 10 2 116.943 4.448 0.033 0.110 0.300 C6 C7 #11 C8 3 37 37 1 122.587 8.112 0.033 0.120 0.179 C8 C7 #11 C6 37 37 3 1 122.587 8.112 0.027 0.121 0.217 C6 C7 #11 C12 3 37 37 1 117.949 3.474 0.033 0.051 0.179 C12 C7 #11 C6 37 37 3 1 117.949 3.474 0.027 0.052 0.217 C8 C7 #11 C12 37 37 37 0 119.449 -0.528 0.027 0.015 -0.411 C12 C7 #11 C8 37 37 37 0 119.449 -0.528 0.027 0.015 -0.411 C7 C8 #12 C9 37 37 37 0 120.013 0.036 0.027 -0.001 -0.411 C9 C8 #12 C7 37 37 37 0 120.013 0.036 0.024 -0.001 -0.411 C7 C8 #12 H11 37 37 5 0 121.599 1.028 0.027 0.018 0.250 H11 C8 #12 C7 5 37 37 0 121.599 1.028 0.001 0.001 0.279 C9 C8 #12 H11 37 37 5 0 118.360 -2.211 0.024 -0.033 0.250 H11 C8 #12 C9 5 37 37 0 118.360 -2.211 0.001 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.174 0.197 0.024 -0.005 -0.411 C10 C9 #13 C8 37 37 37 0 120.174 0.197 0.021 -0.004 -0.411 C8 C9 #13 H12 37 37 5 0 120.019 -0.552 0.024 -0.008 0.250 H12 C9 #13 C8 5 37 37 0 120.019 -0.552 0.004 -0.001 0.279 C10 C9 #13 H12 37 37 5 0 119.805 -0.766 0.021 -0.010 0.250 H12 C9 #13 C10 5 37 37 0 119.805 -0.766 0.004 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 120.063 0.086 0.021 -0.002 -0.411 C11 C10 #14 C9 37 37 37 0 120.063 0.086 0.020 -0.002 -0.411 C9 C10 #14 H13 37 37 5 0 120.021 -0.550 0.021 -0.007 0.250 H13 C10 #14 C9 5 37 37 0 120.021 -0.550 0.003 -0.001 0.279 C11 C10 #14 H13 37 37 5 0 119.913 -0.658 0.020 -0.008 0.250 H13 C10 #14 C11 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279 C10 C11 #15 C12 37 37 37 0 119.953 -0.024 0.020 0.000 -0.411 C12 C11 #15 C10 37 37 37 0 119.953 -0.024 0.022 0.001 -0.411 C10 C11 #15 H14 37 37 5 0 120.136 -0.435 0.020 -0.005 0.250 H14 C11 #15 C10 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279 C12 C11 #15 H14 37 37 5 0 119.911 -0.660 0.022 -0.009 0.250 H14 C11 #15 C12 5 37 37 0 119.911 -0.660 0.003 -0.002 0.279 C7 C12 #16 C11 37 37 37 0 120.336 0.359 0.027 -0.010 -0.411 C11 C12 #16 C7 37 37 37 0 120.336 0.359 0.022 -0.008 -0.411 C7 C12 #16 H15 37 37 5 0 120.112 -0.459 0.027 -0.008 0.250 H15 C12 #16 C7 5 37 37 0 120.112 -0.459 0.005 -0.001 0.279 C11 C12 #16 H15 37 37 5 0 119.551 -1.020 0.022 -0.014 0.250 H15 C12 #16 C11 5 37 37 0 119.551 -1.020 0.005 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8513 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C6 H1 #17 1 10 3 28 -9.117 -0.036 -0.020 C4 N1 H1 C6 #10 1 10 28 3 8.755 -0.034 -0.020 C6 N1 H1 C4 #8 3 10 28 1 -8.987 -0.035 -0.020 S1 C3 S2 C4 #8 15 3 16 1 6.076 0.105 0.130 S1 C3 C4 S2 #2 15 3 1 16 -5.678 0.092 0.130 S2 C3 C4 S1 #1 16 3 1 15 5.935 0.100 0.130 O1 C6 N1 C7 #11 7 3 10 37 -0.457 0.001 0.116 O1 C6 C7 N1 #4 7 3 37 10 0.444 0.001 0.116 N1 C6 C7 O1 #3 10 3 37 7 -0.430 0.000 0.116 C6 C7 C8 C12 #16 3 37 37 37 1.247 0.001 0.027 C6 C7 C12 C8 #12 3 37 37 37 -1.189 0.001 0.027 C8 C7 C12 C6 #10 37 37 37 3 1.207 0.001 0.027 C7 C8 C9 H11 #27 37 37 37 5 -1.661 0.001 0.015 C7 C8 H11 C9 #13 37 37 5 37 1.689 0.001 0.015 C9 C8 H11 C7 #11 37 37 5 37 -1.635 0.001 0.015 C8 C9 C10 H12 #28 37 37 37 5 -0.520 0.000 0.015 C8 C9 H12 C10 #14 37 37 5 37 0.519 0.000 0.015 C10 C9 H12 C8 #12 37 37 5 37 -0.518 0.000 0.015 C9 C10 C11 H13 #29 37 37 37 5 -0.493 0.000 0.015 C9 C10 H13 C11 #15 37 37 5 37 0.493 0.000 0.015 C11 C10 H13 C9 #13 37 37 5 37 -0.492 0.000 0.015 C10 C11 C12 H14 #30 37 37 37 5 -0.197 0.000 0.015 C10 C11 H14 C12 #16 37 37 5 37 0.197 0.000 0.015 C12 C11 H14 C10 #14 37 37 5 37 -0.197 0.000 0.015 C7 C12 C11 H15 #31 37 37 37 5 -0.119 0.000 0.015 C7 C12 H15 C11 #15 37 37 5 37 0.119 0.000 0.015 C11 C12 H15 C7 #11 37 37 5 37 -0.118 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1994 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.558 0.420 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 64.567 0.296 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.451 0.002 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -40.887 0.240 0.000 0.400 0.300 S1 C3 #7 C4 #8 C5 15 3 1 1 0 81.652 0.478 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -159.852 0.123 0.000 0.400 0.300 S2 C3 #7 S1 #1 C2 16 3 15 1 0 -57.864 1.020 0.000 1.423 0.000 S2 C3 #7 C4 #8 N1 16 3 1 10 0 145.722 0.310 0.000 0.400 0.300 S2 C3 #7 C4 #8 C5 16 3 1 1 0 -91.739 0.563 0.000 0.400 0.300 S2 C3 #7 C4 #8 H7 16 3 1 5 0 26.757 0.256 0.000 0.400 0.300 O1 C6 #10 N1 #4 C4 7 3 10 1 0 -5.635 -0.401 -0.319 6.294 -0.147 O1 C6 #10 N1 #4 H1 7 3 10 28 0 -175.074 0.032 1.435 4.975 -0.454 O1 C6 #10 C7 #11 C8 7 3 37 37 1 152.295 0.488 0.000 2.256 0.000 O1 C6 #10 C7 #11 C12 7 3 37 37 1 -26.293 0.443 0.000 2.256 0.000 N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.886 0.000 0.000 0.000 0.427 N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.796 0.000 0.000 0.000 0.427 N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.751 0.000 0.000 0.000 0.427 N1 C6 #10 C7 #11 C8 10 3 37 37 1 -28.202 0.558 0.000 2.500 0.000 N1 C6 #10 C7 #11 C12 10 3 37 37 1 153.209 0.508 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -68.075 0.018 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.902 0.862 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.547 0.003 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.467 0.015 0.000 0.000 0.400 C3 C4 #8 N1 #4 C6 3 1 10 3 0 -89.036 -0.243 3.100 -2.529 1.494 C3 C4 #8 N1 #4 H1 3 1 10 28 0 80.675 0.425 0.079 0.280 0.402 C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.316 -0.156 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.002 -0.140 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.451 0.000 -0.256 0.058 0.000 C4 N1 #4 C6 #10 C7 1 10 3 37 2 174.877 0.048 0.000 6.000 0.000 C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.024 0.640 -1.027 0.694 0.948 C5 C4 #8 N1 #4 H1 1 1 10 28 0 -42.264 0.374 0.552 -0.380 0.326 C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.471 -1.593 -2.099 1.363 0.021 C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.715 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.666 0.006 0.000 7.000 0.000 C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.844 0.000 0.000 7.000 0.000 C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.294 0.000 0.000 7.000 0.000 C7 C6 #10 N1 #4 H1 37 3 10 28 2 5.438 0.054 0.000 6.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.343 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.742 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.463 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.764 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.210 0.003 0.000 7.000 0.000 C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.928 0.002 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.413 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.147 0.003 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.353 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.769 0.011 0.000 7.000 0.000 C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.674 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.988 0.002 0.000 7.000 0.000 C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.902 0.020 0.000 7.000 0.000 C12 C11 #15 C10 #14 H13 37 37 37 5 0 -179.784 0.000 0.000 7.000 0.000 H1 N1 #4 C4 #8 H7 28 10 1 5 0 -159.818 0.051 -0.616 0.000 0.274 H2 C1 #5 C2 #6 H5 5 1 1 5 0 177.769 -0.001 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.844 -0.846 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -60.106 -0.829 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.032 -0.002 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 58.875 -0.800 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.050 -0.780 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.539 -0.861 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H9 5 1 1 5 0 178.143 -0.001 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.597 -0.793 0.284 -1.386 0.314 H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.630 0.006 0.000 7.000 0.000 H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.443 0.000 0.000 7.000 0.000 H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.099 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8399 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.305 27.137 62.094 -34.957 -2.615 0.783 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 4.488 -0.084 0.029 -0.113 15.475 4.040 0.113 O1 #3 S2 #2 4.357 -0.096 0.073 -0.169 16.321 4.258 0.098 N1 #4 S1 #1 3.057 2.639 4.552 -1.913 21.709 4.162 0.130 N1 #4 S2 #2 3.985 -0.062 0.364 -0.426 17.123 4.358 0.119 C1 #5 S2 #2 4.032 -0.074 0.327 -0.401 0.000 4.372 0.118 C1 #5 O1 #3 3.855 -0.064 0.046 -0.111 0.000 3.747 0.067 C1 #5 N1 #4 3.821 -0.069 0.095 -0.163 0.000 3.914 0.070 C2 #6 S2 #2 3.444 0.907 2.017 -1.110 -6.229 4.372 0.118 C2 #6 N1 #4 4.089 -0.065 0.040 -0.105 -13.473 3.914 0.070 C3 #7 O1 #3 3.524 -0.049 0.157 -0.206 -24.363 3.776 0.066 C3 #7 C1 #5 3.285 0.200 0.657 -0.457 0.000 3.961 0.068 C4 #8 O1 #3 2.818 0.998 1.840 -0.842 -17.873 3.747 0.067 C4 #8 C1 #5 4.126 -0.063 0.037 -0.100 0.000 3.938 0.068 C4 #8 C2 #6 4.023 -0.066 0.051 -0.118 5.078 3.938 0.068 C5 #9 S1 #1 3.479 0.348 1.193 -0.845 0.000 4.180 0.128 C5 #9 S2 #2 3.593 0.425 1.271 -0.846 0.000 4.372 0.118 C5 #9 O1 #3 4.170 -0.049 0.016 -0.066 0.000 3.747 0.067 C6 #10 S1 #1 3.916 -0.097 0.310 -0.407 -16.891 4.198 0.129 C6 #10 S2 #2 4.560 -0.113 0.073 -0.186 -14.884 4.387 0.120 C6 #10 C1 #5 3.666 -0.045 0.179 -0.225 0.000 3.961 0.068 C6 #10 C2 #6 4.419 -0.050 0.016 -0.066 9.294 3.961 0.068 C6 #10 C3 #7 3.314 0.186 0.634 -0.448 18.517 3.984 0.068 C6 #10 C5 #9 3.687 -0.049 0.167 -0.216 0.000 3.961 0.068 C7 #11 S1 #1 4.706 -0.105 0.040 -0.145 -2.233 4.286 0.134 C7 #11 C1 #5 4.082 -0.066 0.065 -0.131 0.000 4.075 0.067 C7 #11 C3 #7 4.557 -0.050 0.017 -0.066 2.858 4.095 0.067 C7 #11 C4 #8 3.815 -0.052 0.153 -0.205 2.006 4.075 0.067 C8 #12 S1 #1 4.545 -0.119 0.063 -0.182 4.022 4.286 0.134 C8 #12 O1 #3 3.594 -0.035 0.179 -0.213 5.844 3.916 0.061 C8 #12 N1 #4 2.928 1.690 2.803 -1.114 9.157 4.055 0.068 C8 #12 C1 #5 4.130 -0.066 0.056 -0.122 0.000 4.075 0.067 C8 #12 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067 C9 #13 N1 #4 4.305 -0.060 0.031 -0.092 8.350 4.055 0.068 C9 #13 C6 #10 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067 C10 #14 C6 #10 4.288 -0.062 0.037 -0.099 -6.243 4.095 0.067 C10 #14 C7 #11 2.800 3.895 5.728 -1.832 -1.130 4.193 0.068 C11 #15 O1 #3 4.198 -0.052 0.025 -0.077 6.684 3.916 0.061 C11 #15 C6 #10 3.771 -0.041 0.188 -0.229 -5.317 4.095 0.067 C11 #15 C8 #12 2.795 3.952 5.802 -1.850 1.969 4.193 0.068 C12 #16 O1 #3 2.817 1.585 2.608 -1.023 7.427 3.916 0.061 C12 #16 N1 #4 3.665 -0.022 0.240 -0.263 7.342 4.055 0.068 C12 #16 C9 #13 2.789 4.035 5.909 -1.875 1.974 4.193 0.068 H1 #17 S1 #1 2.982 -0.026 0.013 -0.039 -15.035 2.793 0.030 H1 #17 C3 #7 2.951 -0.004 0.131 -0.135 14.123 3.299 0.033 H1 #17 C5 #9 2.634 0.180 0.452 -0.272 0.000 3.276 0.033 H1 #17 C7 #11 2.602 0.375 0.731 -0.356 2.995 3.403 0.031 H1 #17 C8 #12 2.587 0.406 0.776 -0.370 -6.988 3.403 0.031 H2 #18 S1 #1 2.976 0.608 1.147 -0.538 0.000 3.929 0.044 H2 #18 N1 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030 H2 #18 C3 #7 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027 H2 #18 C6 #10 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027 H2 #18 C7 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H2 #18 C8 #12 3.198 0.048 0.198 -0.149 0.000 3.793 0.025 H3 #19 S1 #1 3.043 0.444 0.911 -0.467 0.000 3.929 0.044 H3 #19 S2 #2 3.521 0.066 0.291 -0.224 0.000 4.159 0.038 H3 #19 O1 #3 2.967 -0.013 0.126 -0.139 0.000 3.280 0.036 H3 #19 N1 #4 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H3 #19 C3 #7 2.913 0.157 0.387 -0.230 0.000 3.633 0.027 H3 #19 C4 #8 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028 H3 #19 C6 #10 3.057 0.057 0.225 -0.169 0.000 3.633 0.027 H3 #19 C7 #11 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025 H4 #20 S1 #1 3.744 -0.040 0.082 -0.122 0.000 3.929 0.044 H5 #21 S2 #2 3.025 0.870 1.467 -0.596 0.000 4.159 0.038 H5 #21 C3 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027 H5 #21 H2 #18 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H5 #21 H3 #19 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H5 #21 H4 #20 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H6 #22 S2 #2 4.423 -0.034 0.017 -0.051 0.000 4.159 0.038 H6 #22 C3 #7 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027 H6 #22 H2 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H6 #22 H3 #19 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #22 H4 #20 2.456 0.068 0.216 -0.148 0.000 2.970 0.022 H7 #23 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044 H7 #23 S2 #2 2.844 1.716 2.598 -0.881 0.000 4.159 0.038 H7 #23 O1 #3 2.460 0.564 1.030 -0.466 0.000 3.280 0.036 H7 #23 C6 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027 H7 #23 C7 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025 H8 #24 S1 #1 3.900 -0.044 0.049 -0.093 0.000 3.929 0.044 H8 #24 S2 #2 3.327 0.226 0.549 -0.323 0.000 4.159 0.038 H8 #24 N1 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H8 #24 C3 #7 2.760 0.360 0.685 -0.325 0.000 3.633 0.027 H8 #24 H7 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H9 #25 S1 #1 3.172 0.225 0.582 -0.357 0.000 3.929 0.044 H9 #25 S2 #2 4.076 -0.038 0.049 -0.087 0.000 4.159 0.038 H9 #25 N1 #4 2.729 0.347 0.682 -0.334 0.000 3.563 0.030 H9 #25 C3 #7 2.811 0.277 0.567 -0.289 0.000 3.633 0.027 H9 #25 H1 #17 2.509 -0.005 0.080 -0.085 0.000 2.792 0.021 H9 #25 H7 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #26 S2 #2 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038 H10 #26 N1 #4 2.697 0.408 0.769 -0.360 0.000 3.563 0.030 H10 #26 C3 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027 H10 #26 C6 #10 3.788 -0.026 0.016 -0.042 0.000 3.633 0.027 H10 #26 H1 #17 2.868 -0.020 0.015 -0.035 0.000 2.792 0.021 H10 #26 H7 #23 2.472 0.058 0.201 -0.142 0.000 2.970 0.022 H11 #27 S1 #1 3.723 -0.039 0.088 -0.126 -4.897 3.929 0.044 H11 #27 N1 #4 2.696 0.412 0.774 -0.362 -13.244 3.563 0.030 H11 #27 C1 #5 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028 H11 #27 C6 #10 2.792 0.306 0.608 -0.302 7.148 3.633 0.027 H11 #27 C10 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #27 C11 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H11 #27 C12 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H11 #27 H1 #17 2.094 0.329 0.601 -0.272 8.596 2.792 0.021 H11 #27 H2 #18 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022 H12 #28 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H12 #28 C11 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #28 C12 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #28 H11 #27 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H13 #29 C7 #11 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #29 C8 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #29 C12 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #29 H12 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H14 #30 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H14 #30 C8 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #30 C9 #13 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H14 #30 H13 #29 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H15 #31 O1 #3 2.545 0.351 0.726 -0.375 -10.942 3.280 0.036 H15 #31 C6 #10 2.672 0.549 0.950 -0.401 7.463 3.633 0.027 H15 #31 C8 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #31 C9 #13 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H15 #31 C10 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H15 #31 H14 #30 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CITSED10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6 H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36 H122 #9 36 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O- H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+ H122 #9 HNN+ OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167 H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450 H122 #9 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000 H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000 H122 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.49078 Bond Stretching 0.10759 Angle Bending 1.84545 Out-of-Plane Bending 0.00000 Stretch-Bend 0.12251 Bond Torsion Rotatable Bonds -1.18300 Ring Bonds 0.00000 Total Torsion -1.18300 Nonbonded vdW Repulsion 3.41596 vdW Attraction -2.07495 Net vdW 1.34101 Electrostatic 26.25723 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N12 #1 C32 #2 55 57 0 1.314 1.319 -0.005 0.011 7.227 N12 #1 H112 #8 55 36 0 1.014 1.014 0.000 0.000 6.744 N12 #1 H122 #9 55 36 0 1.014 1.014 0.000 0.000 6.744 C32 #2 N22 #3 57 55 0 1.319 1.319 0.000 0.000 7.227 C32 #2 H32 #7 57 5 0 1.083 1.076 0.007 0.018 5.633 N22 #3 O52 #4 55 6 0 1.391 1.381 0.010 0.033 4.772 N22 #3 H22 #6 55 36 0 1.019 1.014 0.005 0.014 6.744 O52 #4 H52 #5 6 21 0 0.979 0.972 0.007 0.031 7.794 TOTAL BOND STRAIN ENERGY = 0.1076 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C32 N12 #1 H112 57 55 36 0 119.509 119.499 0.010 0.000 0.663 C32 N12 #1 H122 57 55 36 0 121.883 119.499 2.384 0.081 0.663 H112 N12 #1 H122 36 55 36 0 118.608 117.729 0.879 0.006 0.355 N12 C32 #2 N22 55 57 55 0 124.618 126.476 -1.858 0.066 0.855 N12 C32 #2 H32 55 57 5 0 117.903 116.747 1.156 0.020 0.674 N22 C32 #2 H32 55 57 5 0 117.479 116.747 0.732 0.008 0.674 C32 N22 #3 O52 57 55 6 0 116.622 112.958 3.664 0.404 1.408 C32 N22 #3 H22 57 55 36 0 123.249 119.499 3.750 0.199 0.663 O52 N22 #3 H22 6 55 36 0 120.129 114.000 6.129 0.657 0.833 N22 O52 #4 H52 55 6 21 0 105.090 101.000 4.090 0.406 1.139 TOTAL ANGLE STRAIN ENERGY = 1.8454 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C32 N12 #1 H112 57 55 36 0 119.509 0.010 -0.005 0.000 0.080 H112 N12 #1 C32 36 55 57 0 119.509 0.010 0.000 0.000 0.093 C32 N12 #1 H122 57 55 36 0 121.883 2.384 -0.005 -0.002 0.080 H122 N12 #1 C32 36 55 57 0 121.883 2.384 0.000 0.000 0.093 H112 N12 #1 H122 36 55 36 0 118.608 0.879 0.000 0.000 0.106 H122 N12 #1 H112 36 55 36 0 118.608 0.879 0.000 0.000 0.106 N12 C32 #2 N22 55 57 55 0 124.618 -1.858 -0.005 0.003 0.125 N22 C32 #2 N12 55 57 55 0 124.618 -1.858 0.000 0.000 0.125 N12 C32 #2 H32 55 57 5 0 117.903 1.156 -0.005 -0.006 0.420 H32 C32 #2 N12 5 57 55 0 117.903 1.156 0.007 0.001 0.043 N22 C32 #2 H32 55 57 5 0 117.479 0.732 0.000 0.000 0.420 H32 C32 #2 N22 5 57 55 0 117.479 0.732 0.007 0.001 0.043 C32 N22 #3 O52 57 55 6 0 116.622 3.664 0.000 0.001 0.300 O52 N22 #3 C32 6 55 57 0 116.622 3.664 0.010 0.027 0.300 C32 N22 #3 H22 57 55 36 0 123.249 3.750 0.000 0.000 0.080 H22 N22 #3 C32 36 55 57 0 123.249 3.750 0.005 0.005 0.093 O52 N22 #3 H22 6 55 36 0 120.129 6.129 0.010 0.046 0.300 H22 N22 #3 O52 36 55 6 0 120.129 6.129 0.005 0.008 0.100 N22 O52 #4 H52 55 6 21 0 105.090 4.090 0.010 0.031 0.300 H52 O52 #4 N22 21 6 55 0 105.090 4.090 0.007 0.008 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1225 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C32 N12 H112 H122 #9 57 55 36 36 0.000 0.000 0.020 C32 N12 H122 H112 #8 57 55 36 36 0.000 0.000 0.020 H112 N12 H122 C32 #2 36 55 36 57 0.000 0.000 0.020 N12 C32 N22 H32 #7 55 57 55 5 0.000 0.000 0.038 N12 C32 H32 N22 #3 55 57 5 55 0.000 0.000 0.038 N22 C32 H32 N12 #1 55 57 5 55 0.000 0.000 0.038 C32 N22 O52 H22 #6 57 55 6 36 0.000 0.000 0.020 C32 N22 H22 O52 #4 57 55 36 6 0.000 0.000 0.020 O52 N22 H22 C32 #2 6 55 36 57 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N12 C32 #2 N22 #3 O52 55 57 55 6 0 0.004 0.000 0.000 10.000 0.000 N12 C32 #2 N22 #3 H22 55 57 55 36 0 179.998 0.000 0.273 8.025 0.692 C32 N22 #3 O52 #4 H52 57 55 6 21 0 179.999 0.000 0.000 3.600 0.000 N22 C32 #2 N12 #1 H112 55 57 55 36 0 -0.002 0.965 0.273 8.025 0.692 N22 C32 #2 N12 #1 H122 55 57 55 36 0 -180.000 0.000 0.273 8.025 0.692 O52 N22 #3 C32 #2 H32 6 55 57 5 0 -179.999 0.000 0.000 10.000 0.000 H52 O52 #4 N22 #3 H22 21 6 55 36 0 0.005 0.000 0.000 3.600 0.000 H22 N22 #3 C32 #2 H32 36 55 57 5 0 -0.004 -1.074 -0.268 8.077 -0.806 H32 C32 #2 N12 #1 H112 5 57 55 36 0 -179.999 0.000 -0.268 8.077 -0.806 H32 C32 #2 N12 #1 H122 5 57 55 36 0 0.003 -1.074 -0.268 8.077 -0.806 TOTAL TORSION STRAIN ENERGY = -1.1830 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.415 1.341 3.416 -2.075 26.257 -1.183 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O52 #4 N12 #1 2.694 1.272 2.270 -0.999 11.433 3.621 0.074 H52 #5 C32 #2 3.086 -0.029 0.065 -0.094 17.753 3.252 0.033 H22 #6 N12 #1 3.261 -0.034 0.023 -0.057 -25.537 3.146 0.036 H22 #6 H52 #5 2.159 0.070 0.219 -0.150 20.298 2.614 0.022 H32 #7 O52 #4 3.290 -0.035 0.040 -0.076 -1.868 3.325 0.035 H32 #7 H22 #6 2.380 0.030 0.149 -0.119 6.917 2.792 0.021 H112 #8 N22 #3 2.572 0.144 0.411 -0.267 -22.974 3.146 0.036 H112 #8 O52 #4 2.369 -0.018 0.032 -0.049 -10.316 2.469 0.019 H122 #9 N22 #3 3.248 -0.035 0.024 -0.058 -18.264 3.146 0.036 H122 #9 H32 #7 2.359 0.039 0.166 -0.127 6.980 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIVCEP02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 18 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 4 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3 C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1 O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22 H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6 C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5 H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6 C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690 C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000 H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100 N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395 O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047 H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296 C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000 H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296 C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000 O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000 H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000 C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000 H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000 C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -182.12144 Bond Stretching 1.60415 Angle Bending 9.84254 Out-of-Plane Bending 0.02648 Stretch-Bend -0.22525 Bond Torsion Rotatable Bonds -2.74339 Ring Bonds 4.78456 Total Torsion 2.04117 Nonbonded vdW Repulsion 77.19132 vdW Attraction -46.43451 Net vdW 30.75682 Electrostatic -226.16735 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.135 12.950 O2 #2 C3 #6 6 22 0 1.434 1.433 0.001 0.000 4.556 O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556 N1 #3 C1 #4 10 3 0 1.377 1.369 0.008 0.028 5.829 N1 #3 C2 #5 10 1 0 1.458 1.436 0.022 0.157 4.664 N1 #3 C1B #14 10 3 0 1.378 1.369 0.009 0.033 5.829 C1 #4 N1A #13 3 10 0 1.378 1.369 0.009 0.033 5.829 C2 #5 C3 #6 1 22 0 1.504 1.482 0.022 0.139 4.286 C2 #5 H1 #8 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #5 H2 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 C4 #7 22 22 0 1.510 1.499 0.011 0.032 3.969 C3 #6 H3 #10 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #7 H4 #11 22 5 0 1.083 1.082 0.001 0.001 5.191 C4 #7 H5 #12 22 5 0 1.082 1.082 0.000 0.000 5.191 N1A #13 C1A #15 10 3 0 1.377 1.369 0.008 0.028 5.829 N1A #13 C2A #16 10 1 0 1.458 1.436 0.022 0.157 4.664 C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.135 12.950 C1B #14 N1B #18 3 10 0 1.377 1.369 0.008 0.028 5.829 C1A #15 N1B #18 3 10 0 1.378 1.369 0.009 0.033 5.829 C1A #15 O1A #19 3 7 0 1.234 1.222 0.012 0.137 12.950 C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.139 4.286 C2A #16 H1A #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C2A #16 H2A #22 1 5 0 1.096 1.093 0.003 0.003 4.766 N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.157 4.664 C3A #20 O2A #24 22 6 0 1.434 1.433 0.001 0.000 4.556 C3A #20 C4A #25 22 22 0 1.510 1.499 0.011 0.032 3.969 C3A #20 H3A #26 22 5 0 1.083 1.082 0.001 0.000 5.191 C2B #23 C3B #27 1 22 0 1.504 1.482 0.022 0.139 4.286 C2B #23 H1B #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #23 H2B #29 1 5 0 1.096 1.093 0.003 0.003 4.766 O2A #24 C4A #25 6 22 0 1.436 1.433 0.003 0.003 4.556 C4A #25 H4A #30 22 5 0 1.083 1.082 0.001 0.001 5.191 C4A #25 H5A #31 22 5 0 1.082 1.082 0.000 0.000 5.191 C3B #27 O2B #32 22 6 0 1.434 1.433 0.001 0.000 4.556 C3B #27 C4B #33 22 22 0 1.510 1.499 0.011 0.032 3.969 C3B #27 H3B #34 22 5 0 1.083 1.082 0.001 0.000 5.191 O2B #32 C4B #33 6 22 0 1.436 1.433 0.003 0.003 4.556 C4B #33 H4B #35 22 5 0 1.083 1.082 0.001 0.001 5.191 C4B #33 H5B #36 22 5 0 1.082 1.082 0.000 0.000 5.191 TOTAL BOND STRAIN ENERGY = 1.6041 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 3 63.473 58.680 4.793 0.118 0.242 C1 N1 #3 C2 3 10 1 0 118.404 119.600 -1.196 0.026 0.821 C1 N1 #3 C1B 3 10 3 0 123.566 120.274 3.292 0.165 0.709 C2 N1 #3 C1B 1 10 3 0 118.026 119.600 -1.574 0.045 0.821 O1 C1 #4 N1 7 3 10 0 121.622 127.152 -5.530 0.631 0.907 O1 C1 #4 N1A 7 3 10 0 121.981 127.152 -5.171 0.551 0.907 N1 C1 #4 N1A 10 3 10 0 116.384 114.923 1.461 0.075 1.612 N1 C2 #5 C3 10 1 22 0 113.824 109.262 4.562 0.500 1.132 N1 C2 #5 H1 10 1 5 0 109.119 107.646 1.473 0.035 0.740 N1 C2 #5 H2 10 1 5 0 110.249 107.646 2.603 0.108 0.740 C3 C2 #5 H1 22 1 5 0 108.453 110.380 -1.927 0.051 0.618 C3 C2 #5 H2 22 1 5 0 108.644 110.380 -1.736 0.041 0.618 H1 C2 #5 H2 5 1 5 0 106.264 108.836 -2.572 0.076 0.516 O2 C3 #6 C2 6 22 1 0 116.797 113.545 3.252 0.267 1.179 O2 C3 #6 C4 6 22 22 3 58.337 60.711 -2.374 0.026 0.205 O2 C3 #6 H3 6 22 5 0 118.115 117.836 0.279 0.001 0.683 C2 C3 #6 C4 1 22 22 0 123.230 118.246 4.984 0.458 0.871 C2 C3 #6 H3 1 22 5 0 112.310 111.788 0.522 0.004 0.604 C4 C3 #6 H3 22 22 5 0 117.863 117.875 -0.012 0.000 0.583 O2 C4 #7 C3 6 22 22 3 58.190 60.711 -2.521 0.029 0.205 O2 C4 #7 H4 6 22 5 0 117.304 117.836 -0.532 0.004 0.683 O2 C4 #7 H5 6 22 5 0 117.784 117.836 -0.052 0.000 0.683 C3 C4 #7 H4 22 22 5 0 118.324 117.875 0.449 0.003 0.583 C3 C4 #7 H5 22 22 5 0 120.104 117.875 2.229 0.063 0.583 H4 C4 #7 H5 5 22 5 0 114.016 114.938 -0.922 0.005 0.242 C1 N1A #13 C1A 3 10 3 0 123.565 120.274 3.291 0.164 0.709 C1 N1A #13 C2A 3 10 1 0 118.021 119.600 -1.579 0.045 0.821 C1A N1A #13 C2A 3 10 1 0 118.410 119.600 -1.190 0.026 0.821 N1 C1B #14 O1B 10 3 7 0 121.978 127.152 -5.174 0.552 0.907 N1 C1B #14 N1B 10 3 10 0 116.388 114.923 1.465 0.075 1.612 O1B C1B #14 N1B 7 3 10 0 121.621 127.152 -5.531 0.632 0.907 N1A C1A #15 N1B 10 3 10 0 116.392 114.923 1.469 0.076 1.612 N1A C1A #15 O1A 10 3 7 0 121.619 127.152 -5.533 0.632 0.907 N1B C1A #15 O1A 10 3 7 0 121.976 127.152 -5.176 0.552 0.907 N1A C2A #16 C3A 10 1 22 0 113.823 109.262 4.561 0.500 1.132 N1A C2A #16 H1A 10 1 5 0 109.126 107.646 1.480 0.035 0.740 N1A C2A #16 H2A 10 1 5 0 110.246 107.646 2.600 0.108 0.740 C3A C2A #16 H1A 22 1 5 0 108.453 110.380 -1.927 0.051 0.618 C3A C2A #16 H2A 22 1 5 0 108.642 110.380 -1.738 0.041 0.618 H1A C2A #16 H2A 5 1 5 0 106.262 108.836 -2.574 0.076 0.516 C1B N1B #18 C1A 3 10 3 0 123.560 120.274 3.286 0.164 0.709 C1B N1B #18 C2B 3 10 1 0 118.406 119.600 -1.194 0.026 0.821 C1A N1B #18 C2B 3 10 1 0 118.030 119.600 -1.570 0.045 0.821 C2A C3A #20 O2A 1 22 6 0 116.796 113.545 3.251 0.267 1.179 C2A C3A #20 C4A 1 22 22 0 123.229 118.246 4.983 0.458 0.871 C2A C3A #20 H3A 1 22 5 0 112.310 111.788 0.522 0.004 0.604 O2A C3A #20 C4A 6 22 22 3 58.334 60.711 -2.377 0.026 0.205 O2A C3A #20 H3A 6 22 5 0 118.117 117.836 0.281 0.001 0.683 C4A C3A #20 H3A 22 22 5 0 117.864 117.875 -0.011 0.000 0.583 N1B C2B #23 C3B 10 1 22 0 113.825 109.262 4.563 0.500 1.132 N1B C2B #23 H1B 10 1 5 0 109.119 107.646 1.473 0.035 0.740 N1B C2B #23 H2B 10 1 5 0 110.245 107.646 2.599 0.108 0.740 C3B C2B #23 H1B 22 1 5 0 108.454 110.380 -1.926 0.051 0.618 C3B C2B #23 H2B 22 1 5 0 108.645 110.380 -1.735 0.041 0.618 H1B C2B #23 H2B 5 1 5 0 106.264 108.836 -2.572 0.076 0.516 C3A O2A #24 C4A 22 6 22 3 63.478 58.680 4.798 0.118 0.242 C3A C4A #25 O2A 22 22 6 3 58.189 60.711 -2.522 0.029 0.205 C3A C4A #25 H4A 22 22 5 0 118.320 117.875 0.445 0.003 0.583 C3A C4A #25 H5A 22 22 5 0 120.103 117.875 2.228 0.062 0.583 O2A C4A #25 H4A 6 22 5 0 117.304 117.836 -0.532 0.004 0.683 O2A C4A #25 H5A 6 22 5 0 117.788 117.836 -0.048 0.000 0.683 H4A C4A #25 H5A 5 22 5 0 114.017 114.938 -0.921 0.005 0.242 C2B C3B #27 O2B 1 22 6 0 116.796 113.545 3.251 0.267 1.179 C2B C3B #27 C4B 1 22 22 0 123.227 118.246 4.981 0.457 0.871 C2B C3B #27 H3B 1 22 5 0 112.312 111.788 0.524 0.004 0.604 O2B C3B #27 C4B 6 22 22 3 58.334 60.711 -2.377 0.026 0.205 O2B C3B #27 H3B 6 22 5 0 118.113 117.836 0.277 0.001 0.683 C4B C3B #27 H3B 22 22 5 0 117.866 117.875 -0.009 0.000 0.583 C3B O2B #32 C4B 22 6 22 3 63.476 58.680 4.796 0.118 0.242 C3B C4B #33 O2B 22 22 6 3 58.191 60.711 -2.520 0.029 0.205 C3B C4B #33 H4B 22 22 5 0 118.318 117.875 0.443 0.003 0.583 C3B C4B #33 H5B 22 22 5 0 120.107 117.875 2.232 0.063 0.583 O2B C4B #33 H4B 6 22 5 0 117.302 117.836 -0.534 0.004 0.683 O2B C4B #33 H5B 6 22 5 0 117.792 117.836 -0.044 0.000 0.683 H4B C4B #33 H5B 5 22 5 0 114.014 114.938 -0.924 0.005 0.242 TOTAL ANGLE STRAIN ENERGY = 9.8425 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 5 63.473 4.793 0.001 0.003 0.300 C4 O2 #2 C3 22 6 22 5 63.473 4.793 0.003 0.011 0.300 C1 N1 #3 C2 3 10 1 0 118.404 -1.196 0.008 -0.008 0.340 C2 N1 #3 C1 1 10 3 0 118.404 -1.196 0.022 0.001 -0.021 C1 N1 #3 C1B 3 10 3 0 123.566 3.292 0.008 -0.015 -0.219 C1B N1 #3 C1 3 10 3 0 123.566 3.292 0.009 -0.016 -0.219 C2 N1 #3 C1B 1 10 3 0 118.026 -1.574 0.022 0.002 -0.021 C1B N1 #3 C2 3 10 1 0 118.026 -1.574 0.009 -0.012 0.340 O1 C1 #4 N1 7 3 10 0 121.622 -5.530 0.012 -0.130 0.771 N1 C1 #4 O1 10 3 7 0 121.622 -5.530 0.008 -0.041 0.353 O1 C1 #4 N1A 7 3 10 0 121.981 -5.171 0.012 -0.122 0.771 N1A C1 #4 O1 10 3 7 0 121.981 -5.171 0.009 -0.041 0.353 N1 C1 #4 N1A 10 3 10 0 116.384 1.461 0.008 0.032 1.050 N1A C1 #4 N1 10 3 10 0 116.384 1.461 0.009 0.035 1.050 N1 C2 #5 C3 10 1 22 0 113.824 4.562 0.022 0.076 0.300 C3 C2 #5 N1 22 1 10 0 113.824 4.562 0.022 0.074 0.300 N1 C2 #5 H1 10 1 5 0 109.119 1.473 0.022 0.021 0.261 H1 C2 #5 N1 5 1 10 0 109.119 1.473 0.003 0.001 0.043 N1 C2 #5 H2 10 1 5 0 110.249 2.603 0.022 0.038 0.261 H2 C2 #5 N1 5 1 10 0 110.249 2.603 0.003 0.001 0.043 C3 C2 #5 H1 22 1 5 0 108.453 -1.927 0.022 -0.028 0.267 H1 C2 #5 C3 5 1 22 0 108.453 -1.927 0.003 -0.001 0.055 C3 C2 #5 H2 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267 H2 C2 #5 C3 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055 H1 C2 #5 H2 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115 H2 C2 #5 H1 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115 O2 C3 #6 C2 6 22 1 0 116.797 3.252 0.001 0.002 0.300 C2 C3 #6 O2 1 22 6 0 116.797 3.252 0.022 0.053 0.300 O2 C3 #6 C4 6 22 22 5 58.337 -2.374 0.001 -0.001 0.300 C4 C3 #6 O2 22 22 6 5 58.337 -2.374 0.011 -0.019 0.300 O2 C3 #6 H3 6 22 5 0 118.115 0.279 0.001 0.000 0.300 H3 C3 #6 O2 5 22 6 0 118.115 0.279 0.001 0.000 0.100 C2 C3 #6 C4 1 22 22 0 123.230 4.984 0.022 0.054 0.199 C4 C3 #6 C2 22 22 1 0 123.230 4.984 0.011 0.005 0.039 C2 C3 #6 H3 1 22 5 0 112.310 0.522 0.022 0.002 0.067 H3 C3 #6 C2 5 22 1 0 112.310 0.522 0.001 0.000 0.174 C4 C3 #6 H3 22 22 5 0 117.863 -0.012 0.011 0.000 0.108 H3 C3 #6 C4 5 22 22 0 117.863 -0.012 0.001 0.000 0.181 O2 C4 #7 C3 6 22 22 5 58.190 -2.521 0.003 -0.006 0.300 C3 C4 #7 O2 22 22 6 5 58.190 -2.521 0.011 -0.020 0.300 O2 C4 #7 H4 6 22 5 0 117.304 -0.532 0.003 -0.001 0.300 H4 C4 #7 O2 5 22 6 0 117.304 -0.532 0.001 0.000 0.100 O2 C4 #7 H5 6 22 5 0 117.784 -0.052 0.003 0.000 0.300 H5 C4 #7 O2 5 22 6 0 117.784 -0.052 0.000 0.000 0.100 C3 C4 #7 H4 22 22 5 0 118.324 0.449 0.011 0.001 0.108 H4 C4 #7 C3 5 22 22 0 118.324 0.449 0.001 0.000 0.181 C3 C4 #7 H5 22 22 5 0 120.104 2.229 0.011 0.006 0.108 H5 C4 #7 C3 5 22 22 0 120.104 2.229 0.000 0.000 0.181 H4 C4 #7 H5 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254 H5 C4 #7 H4 5 22 5 0 114.016 -0.922 0.000 0.000 0.254 C1 N1A #13 C1A 3 10 3 0 123.565 3.291 0.009 -0.016 -0.219 C1A N1A #13 C1 3 10 3 0 123.565 3.291 0.008 -0.015 -0.219 C1 N1A #13 C2A 3 10 1 0 118.021 -1.579 0.009 -0.012 0.340 C2A N1A #13 C1 1 10 3 0 118.021 -1.579 0.022 0.002 -0.021 C1A N1A #13 C2A 3 10 1 0 118.410 -1.190 0.008 -0.008 0.340 C2A N1A #13 C1A 1 10 3 0 118.410 -1.190 0.022 0.001 -0.021 N1 C1B #14 O1B 10 3 7 0 121.978 -5.174 0.009 -0.041 0.353 O1B C1B #14 N1 7 3 10 0 121.978 -5.174 0.012 -0.122 0.771 N1 C1B #14 N1B 10 3 10 0 116.388 1.465 0.009 0.035 1.050 N1B C1B #14 N1 10 3 10 0 116.388 1.465 0.008 0.032 1.050 O1B C1B #14 N1B 7 3 10 0 121.621 -5.531 0.012 -0.131 0.771 N1B C1B #14 O1B 10 3 7 0 121.621 -5.531 0.008 -0.041 0.353 N1A C1A #15 N1B 10 3 10 0 116.392 1.469 0.008 0.032 1.050 N1B C1A #15 N1A 10 3 10 0 116.392 1.469 0.009 0.035 1.050 N1A C1A #15 O1A 10 3 7 0 121.619 -5.533 0.008 -0.040 0.353 O1A C1A #15 N1A 7 3 10 0 121.619 -5.533 0.012 -0.131 0.771 N1B C1A #15 O1A 10 3 7 0 121.976 -5.176 0.009 -0.041 0.353 O1A C1A #15 N1B 7 3 10 0 121.976 -5.176 0.012 -0.123 0.771 N1A C2A #16 C3A 10 1 22 0 113.823 4.561 0.022 0.076 0.300 C3A C2A #16 N1A 22 1 10 0 113.823 4.561 0.022 0.074 0.300 N1A C2A #16 H1A 10 1 5 0 109.126 1.480 0.022 0.021 0.261 H1A C2A #16 N1A 5 1 10 0 109.126 1.480 0.003 0.001 0.043 N1A C2A #16 H2A 10 1 5 0 110.246 2.600 0.022 0.038 0.261 H2A C2A #16 N1A 5 1 10 0 110.246 2.600 0.003 0.001 0.043 C3A C2A #16 H1A 22 1 5 0 108.453 -1.927 0.022 -0.028 0.267 H1A C2A #16 C3A 5 1 22 0 108.453 -1.927 0.003 -0.001 0.055 C3A C2A #16 H2A 22 1 5 0 108.642 -1.738 0.022 -0.025 0.267 H2A C2A #16 C3A 5 1 22 0 108.642 -1.738 0.003 -0.001 0.055 H1A C2A #16 H2A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 H2A C2A #16 H1A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 C1B N1B #18 C1A 3 10 3 0 123.560 3.286 0.008 -0.015 -0.219 C1A N1B #18 C1B 3 10 3 0 123.560 3.286 0.009 -0.016 -0.219 C1B N1B #18 C2B 3 10 1 0 118.406 -1.194 0.008 -0.008 0.340 C2B N1B #18 C1B 1 10 3 0 118.406 -1.194 0.022 0.001 -0.021 C1A N1B #18 C2B 3 10 1 0 118.030 -1.570 0.009 -0.012 0.340 C2B N1B #18 C1A 1 10 3 0 118.030 -1.570 0.022 0.002 -0.021 C2A C3A #20 O2A 1 22 6 0 116.796 3.251 0.022 0.053 0.300 O2A C3A #20 C2A 6 22 1 0 116.796 3.251 0.001 0.002 0.300 C2A C3A #20 C4A 1 22 22 0 123.229 4.983 0.022 0.054 0.199 C4A C3A #20 C2A 22 22 1 0 123.229 4.983 0.011 0.005 0.039 C2A C3A #20 H3A 1 22 5 0 112.310 0.522 0.022 0.002 0.067 H3A C3A #20 C2A 5 22 1 0 112.310 0.522 0.001 0.000 0.174 O2A C3A #20 C4A 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300 C4A C3A #20 O2A 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300 O2A C3A #20 H3A 6 22 5 0 118.117 0.281 0.001 0.000 0.300 H3A C3A #20 O2A 5 22 6 0 118.117 0.281 0.001 0.000 0.100 C4A C3A #20 H3A 22 22 5 0 117.864 -0.011 0.011 0.000 0.108 H3A C3A #20 C4A 5 22 22 0 117.864 -0.011 0.001 0.000 0.181 N1B C2B #23 C3B 10 1 22 0 113.825 4.563 0.022 0.076 0.300 C3B C2B #23 N1B 22 1 10 0 113.825 4.563 0.022 0.074 0.300 N1B C2B #23 H1B 10 1 5 0 109.119 1.473 0.022 0.021 0.261 H1B C2B #23 N1B 5 1 10 0 109.119 1.473 0.003 0.001 0.043 N1B C2B #23 H2B 10 1 5 0 110.245 2.599 0.022 0.038 0.261 H2B C2B #23 N1B 5 1 10 0 110.245 2.599 0.003 0.001 0.043 C3B C2B #23 H1B 22 1 5 0 108.454 -1.926 0.022 -0.028 0.267 H1B C2B #23 C3B 5 1 22 0 108.454 -1.926 0.003 -0.001 0.055 C3B C2B #23 H2B 22 1 5 0 108.645 -1.735 0.022 -0.025 0.267 H2B C2B #23 C3B 5 1 22 0 108.645 -1.735 0.003 -0.001 0.055 H1B C2B #23 H2B 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115 H2B C2B #23 H1B 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115 C3A O2A #24 C4A 22 6 22 5 63.478 4.798 0.001 0.003 0.300 C4A O2A #24 C3A 22 6 22 5 63.478 4.798 0.003 0.011 0.300 C3A C4A #25 O2A 22 22 6 5 58.189 -2.522 0.011 -0.020 0.300 O2A C4A #25 C3A 6 22 22 5 58.189 -2.522 0.003 -0.006 0.300 C3A C4A #25 H4A 22 22 5 0 118.320 0.445 0.011 0.001 0.108 H4A C4A #25 C3A 5 22 22 0 118.320 0.445 0.001 0.000 0.181 C3A C4A #25 H5A 22 22 5 0 120.103 2.228 0.011 0.006 0.108 H5A C4A #25 C3A 5 22 22 0 120.103 2.228 0.000 0.000 0.181 O2A C4A #25 H4A 6 22 5 0 117.304 -0.532 0.003 -0.001 0.300 H4A C4A #25 O2A 5 22 6 0 117.304 -0.532 0.001 0.000 0.100 O2A C4A #25 H5A 6 22 5 0 117.788 -0.048 0.003 0.000 0.300 H5A C4A #25 O2A 5 22 6 0 117.788 -0.048 0.000 0.000 0.100 H4A C4A #25 H5A 5 22 5 0 114.017 -0.921 0.001 -0.001 0.254 H5A C4A #25 H4A 5 22 5 0 114.017 -0.921 0.000 0.000 0.254 C2B C3B #27 O2B 1 22 6 0 116.796 3.251 0.022 0.053 0.300 O2B C3B #27 C2B 6 22 1 0 116.796 3.251 0.001 0.002 0.300 C2B C3B #27 C4B 1 22 22 0 123.227 4.981 0.022 0.054 0.199 C4B C3B #27 C2B 22 22 1 0 123.227 4.981 0.011 0.005 0.039 C2B C3B #27 H3B 1 22 5 0 112.312 0.524 0.022 0.002 0.067 H3B C3B #27 C2B 5 22 1 0 112.312 0.524 0.001 0.000 0.174 O2B C3B #27 C4B 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300 C4B C3B #27 O2B 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300 O2B C3B #27 H3B 6 22 5 0 118.113 0.277 0.001 0.000 0.300 H3B C3B #27 O2B 5 22 6 0 118.113 0.277 0.001 0.000 0.100 C4B C3B #27 H3B 22 22 5 0 117.866 -0.009 0.011 0.000 0.108 H3B C3B #27 C4B 5 22 22 0 117.866 -0.009 0.001 0.000 0.181 C3B O2B #32 C4B 22 6 22 5 63.476 4.796 0.001 0.003 0.300 C4B O2B #32 C3B 22 6 22 5 63.476 4.796 0.003 0.011 0.300 C3B C4B #33 O2B 22 22 6 5 58.191 -2.520 0.011 -0.020 0.300 O2B C4B #33 C3B 6 22 22 5 58.191 -2.520 0.003 -0.006 0.300 C3B C4B #33 H4B 22 22 5 0 118.318 0.443 0.011 0.001 0.108 H4B C4B #33 C3B 5 22 22 0 118.318 0.443 0.001 0.000 0.181 C3B C4B #33 H5B 22 22 5 0 120.107 2.232 0.011 0.006 0.108 H5B C4B #33 C3B 5 22 22 0 120.107 2.232 0.000 0.000 0.181 O2B C4B #33 H4B 6 22 5 0 117.302 -0.534 0.003 -0.001 0.300 H4B C4B #33 O2B 5 22 6 0 117.302 -0.534 0.001 0.000 0.100 O2B C4B #33 H5B 6 22 5 0 117.792 -0.044 0.003 0.000 0.300 H5B C4B #33 O2B 5 22 6 0 117.792 -0.044 0.000 0.000 0.100 H4B C4B #33 H5B 5 22 5 0 114.014 -0.924 0.001 -0.001 0.254 H5B C4B #33 H4B 5 22 5 0 114.014 -0.924 0.000 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2253 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C1B #14 3 10 1 3 -0.585 0.000 -0.020 C1 N1 C1B C2 #5 3 10 3 1 0.618 0.000 -0.020 C2 N1 C1B C1 #4 1 10 3 3 -0.583 0.000 -0.020 O1 C1 N1 N1A #13 7 3 10 10 1.133 0.003 0.113 O1 C1 N1A N1 #3 7 3 10 10 -1.138 0.003 0.113 N1 C1 N1A O1 #1 10 3 10 7 1.077 0.003 0.113 C1 N1A C1A C2A #16 3 10 3 1 -0.612 0.000 -0.020 C1 N1A C2A C1A #15 3 10 1 3 0.577 0.000 -0.020 C1A N1A C2A C1 #4 3 10 1 3 -0.579 0.000 -0.020 N1 C1B O1B N1B #18 10 3 7 10 1.142 0.003 0.113 N1 C1B N1B O1B #17 10 3 10 7 -1.081 0.003 0.113 O1B C1B N1B N1 #3 7 3 10 10 1.137 0.003 0.113 N1A C1A N1B O1A #19 10 3 10 7 1.079 0.003 0.113 N1A C1A O1A N1B #18 10 3 7 10 -1.135 0.003 0.113 N1B C1A O1A N1A #13 10 3 7 10 1.139 0.003 0.113 C1B N1B C1A C2B #23 3 10 3 1 0.618 0.000 -0.020 C1B N1B C2B C1A #15 3 10 1 3 -0.586 0.000 -0.020 C1A N1B C2B C1B #14 3 10 1 3 0.584 0.000 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0265 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 N1 #3 C2 7 3 10 1 0 5.052 -0.414 -0.319 6.294 -0.147 O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -175.651 -0.004 0.776 -0.585 -0.145 O1 C1 #4 N1A #13 C1A 7 3 10 3 0 175.643 -0.004 0.776 -0.585 -0.145 O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.050 -0.414 -0.319 6.294 -0.147 O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.234 0.170 0.000 0.000 0.236 O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.419 0.179 0.000 0.000 0.236 O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.482 0.152 0.000 0.000 0.236 O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.194 0.206 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.929 0.205 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.249 0.193 0.000 0.000 0.236 O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.472 0.212 0.000 0.000 0.236 N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.087 0.017 0.000 6.000 0.000 N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.220 0.026 0.000 6.000 0.000 N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.917 0.027 0.000 0.000 0.236 N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.304 0.047 0.000 0.000 0.236 N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.081 0.017 0.000 6.000 0.000 N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.216 0.026 0.000 6.000 0.000 C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000 C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.537 0.265 -2.099 1.363 0.021 C1 N1 #3 C2 #5 H2 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021 C1 N1 #3 C1B #14 O1B 3 10 3 7 0 175.643 -0.004 0.776 -0.585 -0.145 C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.083 0.017 0.000 6.000 0.000 C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.086 0.017 0.000 6.000 0.000 C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -175.647 -0.004 0.776 -0.585 -0.145 C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.164 0.400 0.000 0.000 1.000 C1 N1A #13 C2A #16 H1A 3 10 1 5 0 35.124 -1.449 -2.099 1.363 0.021 C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.472 0.193 -2.099 1.363 0.021 C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.213 0.026 0.000 6.000 0.000 C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.057 -0.414 -0.319 6.294 -0.147 C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.217 0.026 0.000 6.000 0.000 C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.193 0.212 0.000 0.000 0.217 C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.557 0.115 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.680 0.235 0.000 0.000 0.236 C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.946 0.196 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.896 0.202 0.000 0.000 0.217 C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.157 0.400 0.000 0.000 1.000 C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.040 0.193 0.000 0.000 0.217 C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.570 0.021 0.000 0.000 0.236 C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.331 0.041 0.000 0.000 0.236 H1 C2 #5 N1 #3 C1B 5 1 10 3 0 35.126 -1.449 -2.099 1.363 0.021 H1 C2 #5 C3 #6 H3 5 1 22 5 0 40.651 0.056 0.000 0.000 0.236 H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.474 0.193 -2.099 1.363 0.021 H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.448 0.032 0.000 0.000 0.236 H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.278 0.236 0.000 0.000 0.236 H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.599 0.139 0.000 0.000 0.236 N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.084 0.017 0.000 6.000 0.000 N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.084 0.017 0.000 6.000 0.000 N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.216 0.026 0.000 6.000 0.000 N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.237 0.170 0.000 0.000 0.236 N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.910 0.027 0.000 0.000 0.236 N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.307 0.047 0.000 0.000 0.236 C1B N1B #18 C1A #15 O1A 3 10 3 7 0 175.644 -0.004 0.776 -0.585 -0.145 C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.179 0.583 0.000 0.000 1.000 C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.535 0.265 -2.099 1.363 0.021 C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021 C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000 C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.532 0.265 -2.099 1.363 0.021 C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -29.184 -1.631 -2.099 1.363 0.021 C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -175.649 -0.004 0.776 -0.585 -0.145 C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.158 0.400 0.000 0.000 1.000 C1A N1B #18 C2B #23 H1B 3 10 1 5 0 35.129 -1.449 -2.099 1.363 0.021 C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.474 0.193 -2.099 1.363 0.021 C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.218 0.026 0.000 6.000 0.000 C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.049 -0.414 -0.319 6.294 -0.147 C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.191 0.212 0.000 0.000 0.217 C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.247 0.193 0.000 0.000 0.236 C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.558 0.115 0.000 0.000 0.236 C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.687 0.235 0.000 0.000 0.236 O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.054 -0.414 -0.319 6.294 -0.147 N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.234 0.170 0.000 0.000 0.236 N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.912 0.027 0.000 0.000 0.236 N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.302 0.047 0.000 0.000 0.236 O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.056 -0.414 -0.319 6.294 -0.147 C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.941 0.196 0.000 0.000 0.217 C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.894 0.202 0.000 0.000 0.217 H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.426 0.179 0.000 0.000 0.236 H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.572 0.021 0.000 0.000 0.236 H1A C2A #16 C3A #20 H3A 5 1 22 5 0 40.645 0.056 0.000 0.000 0.236 H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.479 0.152 0.000 0.000 0.236 H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.332 0.041 0.000 0.000 0.236 H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.450 0.032 0.000 0.000 0.236 C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.189 0.212 0.000 0.000 0.217 C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.247 0.193 0.000 0.000 0.236 C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.558 0.115 0.000 0.000 0.236 C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.690 0.235 0.000 0.000 0.236 O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.195 0.206 0.000 0.000 0.236 O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.934 0.205 0.000 0.000 0.236 O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.471 0.212 0.000 0.000 0.236 C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.040 0.193 0.000 0.000 0.217 H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.276 0.236 0.000 0.000 0.236 H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.595 0.139 0.000 0.000 0.236 C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.940 0.196 0.000 0.000 0.217 C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.896 0.202 0.000 0.000 0.217 H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.421 0.179 0.000 0.000 0.236 H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.568 0.021 0.000 0.000 0.236 H1B C2B #23 C3B #27 H3B 5 1 22 5 0 40.646 0.056 0.000 0.000 0.236 H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.479 0.152 0.000 0.000 0.236 H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.332 0.041 0.000 0.000 0.236 H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.454 0.032 0.000 0.000 0.236 O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.194 0.206 0.000 0.000 0.236 O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.938 0.205 0.000 0.000 0.236 O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.467 0.211 0.000 0.000 0.236 C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.044 0.193 0.000 0.000 0.217 H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.272 0.236 0.000 0.000 0.236 H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 2.0412 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -198.154 30.757 77.191 -46.435 -226.167 -2.743 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 N1 #3 O2 #2 2.782 1.243 2.214 -0.970 10.937 3.742 0.071 C1 #4 O2 #2 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 C2 #5 O1 #1 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067 C3 #6 O1 #1 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 C3 #6 C1 #4 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068 C4 #7 O1 #1 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4 #7 N1 #3 3.098 0.546 1.207 -0.661 1.728 3.938 0.070 C4 #7 C1 #4 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 H1 #8 O2 #2 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 H1 #8 C1 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H1 #8 C4 #7 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 H2 #9 O1 #1 2.368 0.904 1.498 -0.594 0.000 3.280 0.036 H2 #9 O2 #2 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 H2 #9 C1 #4 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2 #9 C4 #7 3.040 0.066 0.241 -0.175 0.000 3.633 0.027 H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3 #10 H1 #8 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H3 #10 H2 #9 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H4 #11 C2 #5 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4 #11 H3 #10 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5 #12 O1 #1 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5 #12 N1 #3 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030 H5 #12 C1 #4 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5 #12 C2 #5 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5 #12 H2 #9 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5 #12 H3 #10 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 N1A #13 C2 #5 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 N1A #13 C3 #6 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 N1A #13 C4 #7 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 N1A #13 H5 #12 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030 C1B #14 O1 #1 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 C1B #14 O2 #2 3.116 0.250 0.737 -0.486 -21.420 3.799 0.067 C1B #14 C3 #6 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C1B #14 C4 #7 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C1B #14 H1 #8 2.562 0.894 1.417 -0.523 0.000 3.633 0.027 C1B #14 H2 #9 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 C1B #14 H5 #12 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 C1B #14 N1A #13 2.754 2.494 3.899 -1.404 -25.750 3.938 0.070 C1A #15 O1 #1 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 C1A #15 N1 #3 2.754 2.495 3.899 -1.404 -25.750 3.938 0.070 C1A #15 C2 #5 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068 C2A #16 O1 #1 2.729 1.495 2.529 -1.033 -20.182 3.747 0.067 C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 C2A #16 C1B #14 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068 O1B #17 O2 #2 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O1B #17 C1 #4 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 O1B #17 C2 #5 2.729 1.495 2.529 -1.033 -20.181 3.747 0.067 O1B #17 C3 #6 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066 O1B #17 C4 #7 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 O1B #17 H1 #8 2.397 0.784 1.334 -0.551 0.000 3.280 0.036 O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 O1B #17 C1A #15 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 N1B #18 O2 #2 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 N1B #18 C1 #4 2.754 2.494 3.897 -1.404 -25.749 3.938 0.070 N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 N1B #18 C3 #6 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 N1B #18 C2A #16 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 O1A #19 N1 #3 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 O1A #19 C1 #4 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 O1A #19 C1B #14 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 O1A #19 C2A #16 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067 C3A #20 O1 #1 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066 C3A #20 N1 #3 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 C3A #20 C1 #4 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C3A #20 C1A #15 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068 C3A #20 N1B #18 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 C3A #20 O1A #19 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 H1A #21 O1 #1 2.397 0.783 1.334 -0.551 0.000 3.280 0.036 H1A #21 C1 #4 2.562 0.894 1.417 -0.523 0.000 3.633 0.027 H1A #21 C1A #15 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H2A #22 C1 #4 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 H2A #22 C1A #15 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2A #22 O1A #19 2.368 0.904 1.498 -0.594 0.000 3.280 0.036 C2B #23 N1 #3 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 C2B #23 C1 #4 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068 C2B #23 N1A #13 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 C2B #23 O1B #17 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067 C2B #23 O1A #19 2.729 1.495 2.528 -1.033 -20.181 3.747 0.067 O2A #24 O1 #1 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O2A #24 N1 #3 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 O2A #24 C1 #4 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067 O2A #24 C4 #7 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 O2A #24 H5 #12 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035 O2A #24 N1A #13 2.782 1.243 2.214 -0.971 10.937 3.742 0.071 O2A #24 C1A #15 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 O2A #24 O1A #19 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 O2A #24 H1A #21 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 O2A #24 H2A #22 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 C4A #25 O1 #1 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 C4A #25 C1 #4 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C4A #25 N1A #13 3.098 0.547 1.207 -0.661 1.728 3.938 0.070 C4A #25 C1A #15 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 C4A #25 N1B #18 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 C4A #25 O1A #19 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4A #25 H1A #21 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 C4A #25 H2A #22 3.040 0.066 0.240 -0.175 0.000 3.633 0.027 H3A #26 N1A #13 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3A #26 H1A #21 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H3A #26 H2A #22 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 C3B #27 N1 #3 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 C3B #27 N1A #13 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 C3B #27 C1B #14 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068 C3B #27 C1A #15 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C3B #27 O1B #17 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 C3B #27 O1A #19 3.370 -0.005 0.270 -0.276 2.601 3.776 0.066 H1B #28 C1B #14 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H1B #28 C1A #15 2.562 0.894 1.417 -0.523 0.000 3.633 0.027 H1B #28 O1A #19 2.397 0.783 1.334 -0.551 0.000 3.280 0.036 H2B #29 C1B #14 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2B #29 C1A #15 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 H2B #29 O1B #17 2.368 0.904 1.499 -0.595 0.000 3.280 0.036 H4A #30 C2A #16 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4A #30 H3A #26 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5A #31 C1 #4 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 H5A #31 N1A #13 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030 H5A #31 C1A #15 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5A #31 C2A #16 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5A #31 N1B #18 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030 H5A #31 O1A #19 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5A #31 H2A #22 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5A #31 H3A #26 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 O2B #32 N1A #13 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 O2B #32 C1B #14 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 O2B #32 C1A #15 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067 O2B #32 O1B #17 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 O2B #32 N1B #18 2.782 1.243 2.214 -0.971 10.937 3.742 0.071 O2B #32 O1A #19 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O2B #32 C4A #25 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 O2B #32 H1B #28 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 O2B #32 H2B #29 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 O2B #32 H5A #31 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035 C4B #33 O2 #2 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 C4B #33 N1 #3 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 C4B #33 C1B #14 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 C4B #33 C1A #15 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C4B #33 O1B #17 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4B #33 N1B #18 3.098 0.547 1.207 -0.661 1.728 3.938 0.070 C4B #33 O1A #19 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 C4B #33 H1B #28 3.524 -0.027 0.040 -0.067 0.000 3.633 0.027 C4B #33 H2B #29 3.040 0.066 0.241 -0.175 0.000 3.633 0.027 H3B #34 N1B #18 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3B #34 H1B #28 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H3B #34 H2B #29 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H4B #35 C2B #23 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4B #35 H3B #34 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5B #36 O2 #2 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035 H5B #36 N1 #3 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030 H5B #36 C1B #14 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5B #36 C1A #15 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 H5B #36 O1B #17 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5B #36 N1B #18 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030 H5B #36 C2B #23 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5B #36 H2B #29 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5B #36 H3B #34 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIVLAU02 RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 6 PI PAIR ON O OR S 9 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1 O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6 C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6 C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053 C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280 O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430 C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430 C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000 O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000 C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 16.12615 Bond Stretching 4.87302 Angle Bending 42.71775 Out-of-Plane Bending 0.05450 Stretch-Bend -4.32454 Bond Torsion Rotatable Bonds 0.12502 Ring Bonds 4.26552 Total Torsion 4.39054 Nonbonded vdW Repulsion 49.18702 vdW Attraction -29.17475 Net vdW 20.01227 Electrostatic -51.59739 RMS gradient = 1.54E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 20 0 1.583 1.526 0.057 0.772 3.663 C1 #1 C4 #4 20 20 0 1.583 1.526 0.057 0.759 3.663 C1 #1 C5 #5 20 20 0 1.571 1.526 0.045 0.489 3.663 C1 #1 H1 #18 20 5 0 1.079 1.093 -0.014 0.069 4.852 C2 #2 C3 #3 20 20 0 1.583 1.526 0.057 0.760 3.663 C2 #2 C8 #10 20 3 0 1.540 1.530 0.010 0.025 3.298 C2 #2 H2 #19 20 5 0 1.102 1.093 0.009 0.026 4.852 C3 #3 C4 #4 20 20 0 1.583 1.526 0.057 0.772 3.663 C3 #3 C5 #5 20 20 0 1.571 1.526 0.045 0.488 3.663 C3 #3 H3 #20 20 5 0 1.079 1.093 -0.014 0.069 4.852 C4 #4 C10 #14 20 3 0 1.540 1.530 0.010 0.025 3.298 C4 #4 H4 #21 20 5 0 1.102 1.093 0.009 0.026 4.852 C5 #5 O1 #6 20 6 0 1.445 1.433 0.012 0.060 5.623 C5 #5 O2 #9 20 6 0 1.445 1.433 0.012 0.061 5.623 O1 #6 C6 #7 6 1 0 1.432 1.418 0.014 0.068 5.047 C6 #7 C7 #8 1 1 0 1.516 1.508 0.008 0.021 4.258 C6 #7 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #7 H6 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #8 O2 #9 1 6 0 1.432 1.418 0.014 0.067 5.047 C7 #8 H7 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #8 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #10 O3 #11 3 7 0 1.230 1.222 0.008 0.062 12.950 C8 #10 O4 #12 3 6 0 1.367 1.355 0.012 0.060 5.801 O4 #12 C9 #13 6 1 0 1.428 1.418 0.010 0.033 5.047 C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #14 O5 #15 3 7 0 1.230 1.222 0.008 0.062 12.950 C10 #14 O6 #16 3 6 0 1.367 1.355 0.012 0.060 5.801 O6 #16 C11 #17 6 1 0 1.428 1.418 0.010 0.033 5.047 C11 #17 H12 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.8730 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 84.135 90.294 -6.159 0.997 1.149 C2 C1 #1 C5 20 20 20 4 86.563 90.294 -3.731 0.360 1.149 C2 C1 #1 H1 20 20 5 0 127.635 113.940 13.695 2.097 0.564 C4 C1 #1 C5 20 20 20 4 86.582 90.294 -3.712 0.356 1.149 C4 C1 #1 H1 20 20 5 0 127.544 113.940 13.604 2.071 0.564 C5 C1 #1 H1 20 20 5 0 129.364 113.940 15.424 2.625 0.564 C1 C2 #2 C3 20 20 20 4 76.168 90.294 -14.126 5.522 1.149 C1 C2 #2 C8 20 20 3 0 121.803 118.273 3.530 0.226 0.849 C1 C2 #2 H2 20 20 5 0 114.334 113.940 0.394 0.002 0.564 C3 C2 #2 C8 20 20 3 0 120.540 118.273 2.267 0.094 0.849 C3 C2 #2 H2 20 20 5 0 114.176 113.940 0.236 0.001 0.564 C8 C2 #2 H2 3 20 5 0 107.415 112.989 -5.574 0.441 0.624 C2 C3 #3 C4 20 20 20 4 84.135 90.294 -6.159 0.997 1.149 C2 C3 #3 C5 20 20 20 4 86.581 90.294 -3.713 0.356 1.149 C2 C3 #3 H3 20 20 5 0 127.543 113.940 13.603 2.070 0.564 C4 C3 #3 C5 20 20 20 4 86.565 90.294 -3.729 0.359 1.149 C4 C3 #3 H3 20 20 5 0 127.634 113.940 13.694 2.097 0.564 C5 C3 #3 H3 20 20 5 0 129.365 113.940 15.425 2.625 0.564 C1 C4 #4 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149 C1 C4 #4 C10 20 20 3 0 120.538 118.273 2.265 0.094 0.849 C1 C4 #4 H4 20 20 5 0 114.176 113.940 0.236 0.001 0.564 C3 C4 #4 C10 20 20 3 0 121.801 118.273 3.528 0.226 0.849 C3 C4 #4 H4 20 20 5 0 114.338 113.940 0.398 0.002 0.564 C10 C4 #4 H4 3 20 5 0 107.415 112.989 -5.574 0.442 0.624 C1 C5 #5 C3 20 20 20 4 76.857 90.294 -13.437 4.975 1.149 C1 C5 #5 O1 20 20 6 0 117.596 116.117 1.479 0.053 1.109 C1 C5 #5 O2 20 20 6 0 118.023 116.117 1.906 0.087 1.109 C3 C5 #5 O1 20 20 6 0 118.026 116.117 1.909 0.087 1.109 C3 C5 #5 O2 20 20 6 0 117.596 116.117 1.479 0.053 1.109 O1 C5 #5 O2 6 20 6 0 106.897 114.408 -7.511 1.878 1.443 C5 O1 #6 C6 20 6 1 0 107.433 112.833 -5.400 0.873 1.316 O1 C6 #7 C7 6 1 1 0 103.181 108.133 -4.952 0.552 0.992 O1 C6 #7 H5 6 1 5 0 107.953 108.577 -0.624 0.007 0.781 O1 C6 #7 H6 6 1 5 0 110.899 108.577 2.322 0.091 0.781 C7 C6 #7 H5 1 1 5 0 111.603 110.549 1.054 0.015 0.636 C7 C6 #7 H6 1 1 5 0 113.010 110.549 2.461 0.083 0.636 H5 C6 #7 H6 5 1 5 0 109.920 108.836 1.084 0.013 0.516 C6 C7 #8 O2 1 1 6 0 103.181 108.133 -4.952 0.552 0.992 C6 C7 #8 H7 1 1 5 0 113.011 110.549 2.462 0.083 0.636 C6 C7 #8 H8 1 1 5 0 111.604 110.549 1.055 0.015 0.636 O2 C7 #8 H7 6 1 5 0 110.897 108.577 2.320 0.091 0.781 O2 C7 #8 H8 6 1 5 0 107.953 108.577 -0.624 0.007 0.781 H7 C7 #8 H8 5 1 5 0 109.920 108.836 1.084 0.013 0.516 C5 O2 #9 C7 20 6 1 0 107.433 112.833 -5.400 0.873 1.316 C2 C8 #10 O3 20 3 7 0 124.800 129.492 -4.692 0.355 0.713 C2 C8 #10 O4 20 3 6 0 111.553 113.581 -2.028 0.108 1.182 O3 C8 #10 O4 7 3 6 0 123.617 124.425 -0.808 0.017 1.155 C8 O4 #12 C9 3 6 1 0 114.089 108.055 6.034 0.706 0.923 O4 C9 #13 H9 6 1 5 0 110.593 108.577 2.016 0.069 0.781 O4 C9 #13 H10 6 1 5 0 108.025 108.577 -0.552 0.005 0.781 O4 C9 #13 H11 6 1 5 0 110.454 108.577 1.877 0.060 0.781 H9 C9 #13 H10 5 1 5 0 108.387 108.836 -0.449 0.002 0.516 H9 C9 #13 H11 5 1 5 0 110.850 108.836 2.014 0.045 0.516 H10 C9 #13 H11 5 1 5 0 108.436 108.836 -0.400 0.002 0.516 C4 C10 #14 O5 20 3 7 0 124.801 129.492 -4.691 0.355 0.713 C4 C10 #14 O6 20 3 6 0 111.549 113.581 -2.032 0.108 1.182 O5 C10 #14 O6 7 3 6 0 123.620 124.425 -0.805 0.017 1.155 C10 O6 #16 C11 3 6 1 0 114.086 108.055 6.031 0.705 0.923 O6 C11 #17 H12 6 1 5 0 108.027 108.577 -0.550 0.005 0.781 O6 C11 #17 H13 6 1 5 0 110.460 108.577 1.883 0.060 0.781 O6 C11 #17 H14 6 1 5 0 110.593 108.577 2.016 0.069 0.781 H12 C11 #17 H13 5 1 5 0 108.437 108.836 -0.399 0.002 0.516 H12 C11 #17 H14 5 1 5 0 108.383 108.836 -0.453 0.002 0.516 H13 C11 #17 H14 5 1 5 0 110.846 108.836 2.010 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 42.7178 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 84.135 -6.159 0.057 -0.251 0.283 C4 C1 #1 C2 20 20 20 4 84.135 -6.159 0.057 -0.249 0.283 C2 C1 #1 C5 20 20 20 4 86.563 -3.731 0.057 -0.152 0.283 C5 C1 #1 C2 20 20 20 4 86.563 -3.731 0.045 -0.119 0.283 C2 C1 #1 H1 20 20 5 0 127.635 13.695 0.057 0.156 0.079 H1 C1 #1 C2 5 20 20 0 127.635 13.695 -0.014 -0.048 0.101 C4 C1 #1 C5 20 20 20 4 86.582 -3.712 0.057 -0.150 0.283 C5 C1 #1 C4 20 20 20 4 86.582 -3.712 0.045 -0.119 0.283 C4 C1 #1 H1 20 20 5 0 127.544 13.604 0.057 0.153 0.079 H1 C1 #1 C4 5 20 20 0 127.544 13.604 -0.014 -0.048 0.101 C5 C1 #1 H1 20 20 5 0 129.364 15.424 0.045 0.138 0.079 H1 C1 #1 C5 5 20 20 0 129.364 15.424 -0.014 -0.054 0.101 C1 C2 #2 C3 20 20 20 4 76.168 -14.126 0.057 -0.575 0.283 C3 C2 #2 C1 20 20 20 4 76.168 -14.126 0.057 -0.570 0.283 C1 C2 #2 C8 20 20 3 0 121.803 3.530 0.057 0.152 0.300 C8 C2 #2 C1 3 20 20 0 121.803 3.530 0.010 0.028 0.300 C1 C2 #2 H2 20 20 5 0 114.334 0.394 0.057 0.004 0.079 H2 C2 #2 C1 5 20 20 0 114.334 0.394 0.009 0.001 0.101 C3 C2 #2 C8 20 20 3 0 120.540 2.267 0.057 0.097 0.300 C8 C2 #2 C3 3 20 20 0 120.540 2.267 0.010 0.018 0.300 C3 C2 #2 H2 20 20 5 0 114.176 0.236 0.057 0.003 0.079 H2 C2 #2 C3 5 20 20 0 114.176 0.236 0.009 0.001 0.101 C8 C2 #2 H2 3 20 5 0 107.415 -5.574 0.010 0.007 -0.049 H2 C2 #2 C8 5 20 3 0 107.415 -5.574 0.009 -0.021 0.171 C2 C3 #3 C4 20 20 20 4 84.135 -6.159 0.057 -0.249 0.283 C4 C3 #3 C2 20 20 20 4 84.135 -6.159 0.057 -0.251 0.283 C2 C3 #3 C5 20 20 20 4 86.581 -3.713 0.057 -0.150 0.283 C5 C3 #3 C2 20 20 20 4 86.581 -3.713 0.045 -0.119 0.283 C2 C3 #3 H3 20 20 5 0 127.543 13.603 0.057 0.153 0.079 H3 C3 #3 C2 5 20 20 0 127.543 13.603 -0.014 -0.048 0.101 C4 C3 #3 C5 20 20 20 4 86.565 -3.729 0.057 -0.152 0.283 C5 C3 #3 C4 20 20 20 4 86.565 -3.729 0.045 -0.119 0.283 C4 C3 #3 H3 20 20 5 0 127.634 13.694 0.057 0.156 0.079 H3 C3 #3 C4 5 20 20 0 127.634 13.694 -0.014 -0.048 0.101 C5 C3 #3 H3 20 20 5 0 129.365 15.425 0.045 0.138 0.079 H3 C3 #3 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101 C1 C4 #4 C3 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283 C3 C4 #4 C1 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283 C1 C4 #4 C10 20 20 3 0 120.538 2.265 0.057 0.097 0.300 C10 C4 #4 C1 3 20 20 0 120.538 2.265 0.010 0.018 0.300 C1 C4 #4 H4 20 20 5 0 114.176 0.236 0.057 0.003 0.079 H4 C4 #4 C1 5 20 20 0 114.176 0.236 0.009 0.001 0.101 C3 C4 #4 C10 20 20 3 0 121.801 3.528 0.057 0.152 0.300 C10 C4 #4 C3 3 20 20 0 121.801 3.528 0.010 0.028 0.300 C3 C4 #4 H4 20 20 5 0 114.338 0.398 0.057 0.005 0.079 H4 C4 #4 C3 5 20 20 0 114.338 0.398 0.009 0.001 0.101 C10 C4 #4 H4 3 20 5 0 107.415 -5.574 0.010 0.007 -0.049 H4 C4 #4 C10 5 20 3 0 107.415 -5.574 0.009 -0.021 0.171 C1 C5 #5 C3 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283 C3 C5 #5 C1 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283 C1 C5 #5 O1 20 20 6 0 117.596 1.479 0.045 0.050 0.300 O1 C5 #5 C1 6 20 20 0 117.596 1.479 0.012 0.014 0.300 C1 C5 #5 O2 20 20 6 0 118.023 1.906 0.045 0.065 0.300 O2 C5 #5 C1 6 20 20 0 118.023 1.906 0.012 0.018 0.300 C3 C5 #5 O1 20 20 6 0 118.026 1.909 0.045 0.065 0.300 O1 C5 #5 C3 6 20 20 0 118.026 1.909 0.012 0.018 0.300 C3 C5 #5 O2 20 20 6 0 117.596 1.479 0.045 0.050 0.300 O2 C5 #5 C3 6 20 20 0 117.596 1.479 0.012 0.014 0.300 O1 C5 #5 O2 6 20 6 0 106.897 -7.511 0.012 -0.070 0.300 O2 C5 #5 O1 6 20 6 0 106.897 -7.511 0.012 -0.070 0.300 C5 O1 #6 C6 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300 C6 O1 #6 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300 O1 C6 #7 C7 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417 C7 C6 #7 O1 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173 O1 C6 #7 H5 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436 H5 C6 #7 O1 5 1 6 0 107.953 -0.624 0.002 0.000 0.013 O1 C6 #7 H6 6 1 5 0 110.899 2.322 0.014 0.035 0.436 H6 C6 #7 O1 5 1 6 0 110.899 2.322 0.000 0.000 0.013 C7 C6 #7 H5 1 1 5 0 111.603 1.054 0.008 0.005 0.227 H5 C6 #7 C7 5 1 1 0 111.603 1.054 0.002 0.000 0.070 C7 C6 #7 H6 1 1 5 0 113.010 2.461 0.008 0.012 0.227 H6 C6 #7 C7 5 1 1 0 113.010 2.461 0.000 0.000 0.070 H5 C6 #7 H6 5 1 5 0 109.920 1.084 0.002 0.000 0.115 H6 C6 #7 H5 5 1 5 0 109.920 1.084 0.000 0.000 0.115 C6 C7 #8 O2 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173 O2 C7 #8 C6 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417 C6 C7 #8 H7 1 1 5 0 113.011 2.462 0.008 0.012 0.227 H7 C7 #8 C6 5 1 1 0 113.011 2.462 -0.001 0.000 0.070 C6 C7 #8 H8 1 1 5 0 111.604 1.055 0.008 0.005 0.227 H8 C7 #8 C6 5 1 1 0 111.604 1.055 0.002 0.000 0.070 O2 C7 #8 H7 6 1 5 0 110.897 2.320 0.014 0.035 0.436 H7 C7 #8 O2 5 1 6 0 110.897 2.320 -0.001 0.000 0.013 O2 C7 #8 H8 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436 H8 C7 #8 O2 5 1 6 0 107.953 -0.624 0.002 0.000 0.013 H7 C7 #8 H8 5 1 5 0 109.920 1.084 -0.001 0.000 0.115 H8 C7 #8 H7 5 1 5 0 109.920 1.084 0.002 0.001 0.115 C5 O2 #9 C7 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300 C7 O2 #9 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300 C2 C8 #10 O3 20 3 7 0 124.800 -4.692 0.010 0.022 -0.181 O3 C8 #10 C2 7 3 20 0 124.800 -4.692 0.008 -0.084 0.865 C2 C8 #10 O4 20 3 6 0 111.553 -2.028 0.010 -0.016 0.300 O4 C8 #10 C2 6 3 20 0 111.553 -2.028 0.012 -0.019 0.300 O3 C8 #10 O4 7 3 6 0 123.617 -0.808 0.008 -0.010 0.578 O4 C8 #10 O3 6 3 7 0 123.617 -0.808 0.012 -0.012 0.494 C8 O4 #12 C9 3 6 1 0 114.089 6.034 0.012 0.046 0.252 C9 O4 #12 C8 1 6 3 0 114.089 6.034 0.010 -0.022 -0.153 O4 C9 #13 H9 6 1 5 0 110.593 2.016 0.010 0.021 0.436 H9 C9 #13 O4 5 1 6 0 110.593 2.016 0.002 0.000 0.013 O4 C9 #13 H10 6 1 5 0 108.025 -0.552 0.010 -0.006 0.436 H10 C9 #13 O4 5 1 6 0 108.025 -0.552 0.001 0.000 0.013 O4 C9 #13 H11 6 1 5 0 110.454 1.877 0.010 0.020 0.436 H11 C9 #13 O4 5 1 6 0 110.454 1.877 0.001 0.000 0.013 H9 C9 #13 H10 5 1 5 0 108.387 -0.449 0.002 0.000 0.115 H10 C9 #13 H9 5 1 5 0 108.387 -0.449 0.001 0.000 0.115 H9 C9 #13 H11 5 1 5 0 110.850 2.014 0.002 0.001 0.115 H11 C9 #13 H9 5 1 5 0 110.850 2.014 0.001 0.001 0.115 H10 C9 #13 H11 5 1 5 0 108.436 -0.400 0.001 0.000 0.115 H11 C9 #13 H10 5 1 5 0 108.436 -0.400 0.001 0.000 0.115 C4 C10 #14 O5 20 3 7 0 124.801 -4.691 0.010 0.022 -0.181 O5 C10 #14 C4 7 3 20 0 124.801 -4.691 0.008 -0.084 0.865 C4 C10 #14 O6 20 3 6 0 111.549 -2.032 0.010 -0.016 0.300 O6 C10 #14 C4 6 3 20 0 111.549 -2.032 0.012 -0.019 0.300 O5 C10 #14 O6 7 3 6 0 123.620 -0.805 0.008 -0.010 0.578 O6 C10 #14 O5 6 3 7 0 123.620 -0.805 0.012 -0.012 0.494 C10 O6 #16 C11 3 6 1 0 114.086 6.031 0.012 0.046 0.252 C11 O6 #16 C10 1 6 3 0 114.086 6.031 0.010 -0.022 -0.153 O6 C11 #17 H12 6 1 5 0 108.027 -0.550 0.010 -0.006 0.436 H12 C11 #17 O6 5 1 6 0 108.027 -0.550 0.000 0.000 0.013 O6 C11 #17 H13 6 1 5 0 110.460 1.883 0.010 0.020 0.436 H13 C11 #17 O6 5 1 6 0 110.460 1.883 0.001 0.000 0.013 O6 C11 #17 H14 6 1 5 0 110.593 2.016 0.010 0.021 0.436 H14 C11 #17 O6 5 1 6 0 110.593 2.016 0.002 0.000 0.013 H12 C11 #17 H13 5 1 5 0 108.437 -0.399 0.000 0.000 0.115 H13 C11 #17 H12 5 1 5 0 108.437 -0.399 0.001 0.000 0.115 H12 C11 #17 H14 5 1 5 0 108.383 -0.453 0.000 0.000 0.115 H14 C11 #17 H12 5 1 5 0 108.383 -0.453 0.002 0.000 0.115 H13 C11 #17 H14 5 1 5 0 110.846 2.010 0.001 0.001 0.115 H14 C11 #17 H13 5 1 5 0 110.846 2.010 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.3245 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C8 O3 O4 #12 20 3 7 6 1.789 0.010 0.141 C2 C8 O4 O3 #11 20 3 6 7 -1.579 0.008 0.141 O3 C8 O4 C2 #2 7 3 6 20 1.764 0.010 0.141 C4 C10 O5 O6 #16 20 3 7 6 1.791 0.010 0.141 C4 C10 O6 O5 #15 20 3 6 7 -1.581 0.008 0.141 O5 C10 O6 C4 #4 7 3 6 20 1.766 0.010 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0545 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 20 20 20 4 -44.977 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 C5 20 20 20 20 4 41.917 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 H3 20 20 20 5 0 -179.020 0.000 -0.057 0.000 0.307 C1 C2 #2 C8 #10 O3 20 20 3 7 0 -141.205 0.000 0.000 0.000 0.000 C1 C2 #2 C8 #10 O4 20 20 3 6 0 40.719 -0.070 0.000 0.000 -0.300 C1 C4 #4 C3 #3 C2 20 20 20 20 4 44.995 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 H3 20 20 20 5 0 178.966 0.000 -0.057 0.000 0.307 C1 C4 #4 C10 #14 O5 20 20 3 7 0 -48.956 0.000 0.000 0.000 0.000 C1 C4 #4 C10 #14 O6 20 20 3 6 0 132.969 -0.267 0.000 0.000 -0.300 C1 C5 #5 C3 #3 C2 20 20 20 20 4 -42.169 0.000 0.000 0.000 0.000 C1 C5 #5 C3 #3 C4 20 20 20 20 4 42.151 0.000 0.000 0.000 0.000 C1 C5 #5 C3 #3 H3 20 20 20 5 0 -179.948 0.000 -0.057 0.000 0.307 C1 C5 #5 O1 #6 C6 20 20 6 1 0 -146.890 0.232 0.000 0.000 0.400 C1 C5 #5 O2 #9 C7 20 20 6 1 0 123.823 0.396 0.000 0.000 0.400 C2 C1 #1 C4 #4 C3 20 20 20 20 4 -44.977 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 C10 20 20 20 3 0 -163.981 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 H4 20 20 20 5 0 65.799 -0.033 -0.057 0.000 0.307 C2 C1 #1 C5 #5 C3 20 20 20 20 4 42.153 0.000 0.000 0.000 0.000 C2 C1 #1 C5 #5 O1 20 20 20 6 0 -72.832 0.022 0.000 0.000 0.200 C2 C1 #1 C5 #5 O2 20 20 20 6 0 156.647 0.066 0.000 0.000 0.200 C2 C3 #3 C4 #4 C10 20 20 20 3 0 162.579 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H4 20 20 20 5 0 -65.587 -0.034 -0.057 0.000 0.307 C2 C3 #3 C5 #5 O1 20 20 20 6 0 72.325 0.020 0.000 0.000 0.200 C2 C3 #3 C5 #5 O2 20 20 20 6 0 -157.152 0.063 0.000 0.000 0.200 C2 C8 #10 O4 #12 C9 20 3 6 1 0 -178.421 0.004 0.000 5.500 0.000 C3 C2 #2 C1 #1 C4 20 20 20 20 4 44.995 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 H1 20 20 20 5 0 178.968 0.000 -0.057 0.000 0.307 C3 C2 #2 C8 #10 O3 20 20 3 7 0 -48.956 0.000 0.000 0.000 0.000 C3 C2 #2 C8 #10 O4 20 20 3 6 0 132.968 -0.267 0.000 0.000 -0.300 C3 C4 #4 C1 #1 C5 20 20 20 20 4 41.914 0.000 0.000 0.000 0.000 C3 C4 #4 C1 #1 H1 20 20 20 5 0 -179.023 0.000 -0.057 0.000 0.307 C3 C4 #4 C10 #14 O5 20 20 3 7 0 -141.203 0.000 0.000 0.000 0.000 C3 C4 #4 C10 #14 O6 20 20 3 6 0 40.722 -0.070 0.000 0.000 -0.300 C3 C5 #5 C1 #1 C4 20 20 20 20 4 -42.167 0.000 0.000 0.000 0.000 C3 C5 #5 C1 #1 H1 20 20 20 5 0 -179.948 0.000 -0.057 0.000 0.307 C3 C5 #5 O1 #6 C6 20 20 6 1 0 123.823 0.396 0.000 0.000 0.400 C3 C5 #5 O2 #9 C7 20 20 6 1 0 -146.891 0.232 0.000 0.000 0.400 C4 C1 #1 C2 #2 C8 20 20 20 3 0 162.582 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 H2 20 20 20 5 0 -65.587 -0.034 -0.057 0.000 0.307 C4 C1 #1 C5 #5 O1 20 20 20 6 0 -157.153 0.063 0.000 0.000 0.200 C4 C1 #1 C5 #5 O2 20 20 20 6 0 72.327 0.020 0.000 0.000 0.200 C4 C3 #3 C2 #2 C8 20 20 20 3 0 -163.982 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 H2 20 20 20 5 0 65.795 -0.033 -0.057 0.000 0.307 C4 C3 #3 C5 #5 O1 20 20 20 6 0 156.646 0.066 0.000 0.000 0.200 C4 C3 #3 C5 #5 O2 20 20 20 6 0 -72.831 0.022 0.000 0.000 0.200 C4 C10 #14 O6 #16 C11 20 3 6 1 0 -178.424 0.004 0.000 5.500 0.000 C5 C1 #1 C2 #2 C8 20 20 20 3 0 75.670 0.000 0.000 0.000 0.000 C5 C1 #1 C2 #2 H2 20 20 20 5 0 -152.498 0.130 -0.057 0.000 0.307 C5 C1 #1 C4 #4 C10 20 20 20 3 0 -77.090 0.000 0.000 0.000 0.000 C5 C1 #1 C4 #4 H4 20 20 20 5 0 152.689 0.129 -0.057 0.000 0.307 C5 C3 #3 C2 #2 C8 20 20 20 3 0 -77.089 0.000 0.000 0.000 0.000 C5 C3 #3 C2 #2 H2 20 20 20 5 0 152.688 0.129 -0.057 0.000 0.307 C5 C3 #3 C4 #4 C10 20 20 20 3 0 75.669 0.000 0.000 0.000 0.000 C5 C3 #3 C4 #4 H4 20 20 20 5 0 -152.498 0.130 -0.057 0.000 0.307 C5 O1 #6 C6 #7 C7 20 6 1 1 5 28.189 0.174 0.000 -0.200 0.400 C5 O1 #6 C6 #7 H5 20 6 1 5 0 -90.064 0.100 0.000 0.000 0.200 C5 O1 #6 C6 #7 H6 20 6 1 5 0 149.466 0.103 0.000 0.000 0.200 C5 O2 #9 C7 #8 C6 20 6 1 1 5 28.188 0.174 0.000 -0.200 0.400 C5 O2 #9 C7 #8 H7 20 6 1 5 0 149.465 0.103 0.000 0.000 0.200 C5 O2 #9 C7 #8 H8 20 6 1 5 0 -90.067 0.100 0.000 0.000 0.200 O1 C5 #5 C1 #1 H1 6 20 20 5 0 65.067 -0.001 0.000 0.000 -0.080 O1 C5 #5 C3 #3 H3 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080 O1 C5 #5 O2 #9 C7 6 20 6 1 5 -11.421 0.198 0.000 0.000 0.217 O1 C6 #7 C7 #8 O2 6 1 1 6 5 -34.577 0.574 0.313 -1.035 1.631 O1 C6 #7 C7 #8 H7 6 1 1 5 0 -154.410 0.275 -0.654 1.072 0.279 O1 C6 #7 C7 #8 H8 6 1 1 5 0 81.096 0.746 -0.654 1.072 0.279 C6 O1 #6 C5 #5 O2 1 6 20 6 5 -11.423 0.198 0.000 0.000 0.217 O2 C5 #5 C1 #1 H1 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080 O2 C5 #5 C3 #3 H3 6 20 20 5 0 65.069 -0.001 0.000 0.000 -0.080 O2 C7 #8 C6 #7 H5 6 1 1 5 0 81.096 0.745 -0.654 1.072 0.279 O2 C7 #8 C6 #7 H6 6 1 1 5 0 -154.412 0.275 -0.654 1.072 0.279 C8 C2 #2 C1 #1 H1 3 20 20 5 0 -63.445 0.001 0.000 0.000 0.083 C8 C2 #2 C3 #3 H3 3 20 20 5 0 61.974 0.000 0.000 0.000 0.083 C8 O4 #12 C9 #13 H9 3 6 1 5 0 59.548 0.431 0.572 0.000 -0.304 C8 O4 #12 C9 #13 H10 3 6 1 5 0 178.014 -0.001 0.572 0.000 -0.304 C8 O4 #12 C9 #13 H11 3 6 1 5 0 -63.541 0.411 0.572 0.000 -0.304 O3 C8 #10 C2 #2 H2 7 3 20 5 0 84.155 -0.046 0.000 0.000 -0.131 O3 C8 #10 O4 #12 C9 7 3 6 1 0 3.476 -0.220 0.682 7.184 -0.935 O4 C8 #10 C2 #2 H2 6 3 20 5 0 -93.922 -0.181 0.000 0.000 -0.300 C10 C4 #4 C1 #1 H1 3 20 20 5 0 61.973 0.000 0.000 0.000 0.083 C10 C4 #4 C3 #3 H3 3 20 20 5 0 -63.450 0.001 0.000 0.000 0.083 C10 O6 #16 C11 #17 H12 3 6 1 5 0 178.011 -0.001 0.572 0.000 -0.304 C10 O6 #16 C11 #17 H13 3 6 1 5 0 -63.538 0.411 0.572 0.000 -0.304 C10 O6 #16 C11 #17 H14 3 6 1 5 0 59.549 0.431 0.572 0.000 -0.304 O5 C10 #14 C4 #4 H4 7 3 20 5 0 84.152 -0.046 0.000 0.000 -0.131 O5 C10 #14 O6 #16 C11 7 3 6 1 0 3.474 -0.220 0.682 7.184 -0.935 O6 C10 #14 C4 #4 H4 6 3 20 5 0 -93.922 -0.181 0.000 0.000 -0.300 H1 C1 #1 C2 #2 H2 5 20 20 5 0 68.386 0.020 0.000 0.000 0.424 H1 C1 #1 C4 #4 H4 5 20 20 5 0 -68.248 0.019 0.000 0.000 0.424 H2 C2 #2 C3 #3 H3 5 20 20 5 0 -68.249 0.019 0.000 0.000 0.424 H3 C3 #3 C4 #4 H4 5 20 20 5 0 68.384 0.020 0.000 0.000 0.424 H5 C6 #7 C7 #8 H7 5 1 1 5 0 -38.738 -0.202 0.284 -1.386 0.314 H5 C6 #7 C7 #8 H8 5 1 1 5 0 -163.231 -0.053 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H7 5 1 1 5 0 85.755 -1.104 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H8 5 1 1 5 0 -38.739 -0.202 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.3905 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -31.460 20.012 49.187 -29.175 -51.597 0.125 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #6 C2 #2 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068 O1 #6 C4 #4 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068 C6 #7 C1 #1 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068 C6 #7 C2 #2 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068 C6 #7 C3 #3 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068 C6 #7 C4 #4 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068 C7 #8 C1 #1 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068 C7 #8 C2 #2 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068 C7 #8 C3 #3 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068 C7 #8 C4 #4 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068 O2 #9 C2 #2 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068 O2 #9 C4 #4 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068 C8 #10 C4 #4 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068 C8 #10 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068 C8 #10 O1 #6 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067 C8 #10 C6 #7 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068 C8 #10 O2 #9 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067 O3 #11 C1 #1 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067 O3 #11 C3 #3 3.218 0.074 0.432 -0.358 0.000 3.747 0.067 O3 #11 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067 O3 #11 O1 #6 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076 O4 #12 C1 #1 3.018 0.399 0.975 -0.576 0.000 3.771 0.068 O4 #12 C3 #3 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068 O4 #12 C4 #4 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068 O4 #12 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068 O4 #12 O1 #6 3.027 0.116 0.552 -0.436 24.960 3.558 0.076 O4 #12 C6 #7 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068 C9 #13 C1 #1 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068 C9 #13 C2 #2 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068 C9 #13 O1 #6 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068 C9 #13 O3 #11 2.647 2.131 3.389 -1.257 -14.740 3.747 0.067 C10 #14 C2 #2 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068 C10 #14 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068 C10 #14 O1 #6 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067 C10 #14 C7 #8 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068 C10 #14 O2 #9 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067 O5 #15 C1 #1 3.218 0.074 0.432 -0.358 0.000 3.747 0.067 O5 #15 C3 #3 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067 O5 #15 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067 O5 #15 O2 #9 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076 O6 #16 C1 #1 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068 O6 #16 C2 #2 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068 O6 #16 C3 #3 3.018 0.400 0.976 -0.576 0.000 3.771 0.068 O6 #16 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068 O6 #16 C7 #8 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068 O6 #16 O2 #9 3.027 0.116 0.552 -0.436 24.960 3.558 0.076 C11 #17 C3 #3 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068 C11 #17 C4 #4 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068 C11 #17 O2 #9 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068 C11 #17 O5 #15 2.647 2.131 3.389 -1.257 -14.741 3.747 0.067 H1 #18 C3 #3 3.032 0.056 0.228 -0.171 0.000 3.599 0.028 H1 #18 O1 #6 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035 H1 #18 O2 #9 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035 H1 #18 C8 #10 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027 H1 #18 O4 #12 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035 H1 #18 C10 #14 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H1 #18 O5 #15 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036 H2 #19 C4 #4 2.387 1.719 2.510 -0.791 0.000 3.599 0.028 H2 #19 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028 H2 #19 O3 #11 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036 H2 #19 O4 #12 2.921 0.011 0.175 -0.164 0.000 3.325 0.035 H2 #19 C10 #14 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027 H2 #19 H1 #18 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H3 #20 C1 #1 3.032 0.056 0.228 -0.171 0.000 3.599 0.028 H3 #20 O1 #6 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035 H3 #20 O2 #9 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035 H3 #20 C8 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H3 #20 O3 #11 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036 H3 #20 C10 #14 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027 H3 #20 O6 #16 3.117 -0.028 0.079 -0.107 0.000 3.325 0.035 H3 #20 H2 #19 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022 H4 #21 C2 #2 2.387 1.719 2.510 -0.791 0.000 3.599 0.028 H4 #21 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028 H4 #21 C8 #10 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027 H4 #21 O5 #15 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036 H4 #21 O6 #16 2.921 0.011 0.175 -0.164 0.000 3.325 0.035 H4 #21 H1 #18 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022 H4 #21 H2 #19 2.114 0.635 1.023 -0.388 0.000 2.970 0.022 H4 #21 H3 #20 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H5 #22 C3 #3 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028 H5 #22 C5 #5 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H5 #22 O2 #9 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H6 #23 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H6 #23 O2 #9 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035 H7 #24 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H7 #24 O1 #6 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035 H7 #24 H5 #22 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H7 #24 H6 #23 2.737 -0.013 0.060 -0.073 0.000 2.970 0.022 H8 #25 C1 #1 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028 H8 #25 C5 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028 H8 #25 O1 #6 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H8 #25 H5 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #25 H6 #23 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H9 #26 O1 #6 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035 H9 #26 C8 #10 2.633 0.657 1.097 -0.440 0.000 3.633 0.027 H9 #26 O3 #11 2.638 0.196 0.493 -0.297 0.000 3.280 0.036 H10 #27 C8 #10 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027 H11 #28 C8 #10 2.660 0.580 0.992 -0.412 0.000 3.633 0.027 H11 #28 O3 #11 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H12 #29 C10 #14 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027 H13 #30 C10 #14 2.660 0.580 0.992 -0.412 0.000 3.633 0.027 H13 #30 O5 #15 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H14 #31 O2 #9 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035 H14 #31 C10 #14 2.633 0.657 1.097 -0.440 0.000 3.633 0.027 H14 #31 O5 #15 2.638 0.196 0.493 -0.297 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIXWAH RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21 H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5 H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5 H6 #21 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC H6 #21 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430 C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280 C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.95417 Bond Stretching 1.05274 Angle Bending 13.26799 Out-of-Plane Bending 0.04479 Stretch-Bend 0.19683 Bond Torsion Rotatable Bonds 0.42604 Ring Bonds 0.32597 Total Torsion 0.75201 Nonbonded vdW Repulsion 35.42904 vdW Attraction -21.65724 Net vdW 13.77180 Electrostatic -45.04032 RMS gradient = 1.84E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #8 6 1 0 1.423 1.418 0.005 0.009 5.047 O1 #1 H1 #12 6 21 0 0.973 0.972 0.001 0.001 7.794 O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.110 5.047 O2 #2 C7 #11 6 3 0 1.366 1.355 0.011 0.045 5.801 O3 #3 C7 #11 7 3 0 1.224 1.222 0.002 0.004 12.950 O4 #4 C2 #6 6 1 0 1.436 1.418 0.018 0.110 5.047 O4 #4 C7 #11 6 3 0 1.364 1.355 0.009 0.030 5.801 C1 #5 C2 #6 1 1 0 1.508 1.508 0.000 0.000 4.258 C1 #5 C6 #10 1 1 0 1.508 1.508 0.000 0.000 4.258 C1 #5 H11 #13 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #6 C3 #7 1 1 0 1.535 1.508 0.027 0.208 4.258 C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 C4 #8 1 1 0 1.531 1.508 0.023 0.157 4.258 C3 #7 H31 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #7 H32 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #8 C5 #9 1 1 0 1.531 1.508 0.023 0.152 4.258 C4 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 C6 #10 1 1 0 1.534 1.508 0.026 0.192 4.258 C5 #9 H51 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H52 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.0527 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O1 #1 H1 1 6 21 0 108.694 106.503 2.191 0.082 0.793 C6 O2 #2 C7 1 6 3 0 123.017 108.055 14.962 4.056 0.923 C2 O4 #4 C7 1 6 3 0 122.937 108.055 14.882 4.016 0.923 C2 C1 #5 C6 1 1 1 0 105.071 109.608 -4.537 0.396 0.851 C2 C1 #5 H11 1 1 5 0 109.715 110.549 -0.834 0.010 0.636 C2 C1 #5 H12 1 1 5 0 111.911 110.549 1.362 0.026 0.636 C6 C1 #5 H11 1 1 5 0 109.693 110.549 -0.856 0.010 0.636 C6 C1 #5 H12 1 1 5 0 111.882 110.549 1.333 0.025 0.636 H11 C1 #5 H12 5 1 5 0 108.523 108.836 -0.313 0.001 0.516 O4 C2 #6 C1 6 1 1 0 109.429 108.133 1.296 0.036 0.992 O4 C2 #6 C3 6 1 1 0 111.057 108.133 2.924 0.182 0.992 O4 C2 #6 H2 6 1 5 0 106.423 108.577 -2.154 0.081 0.781 C1 C2 #6 C3 1 1 1 0 112.007 109.608 2.399 0.106 0.851 C1 C2 #6 H2 1 1 5 0 109.135 110.549 -1.414 0.028 0.636 C3 C2 #6 H2 1 1 5 0 108.614 110.549 -1.935 0.053 0.636 C2 C3 #7 C4 1 1 1 0 113.455 109.608 3.847 0.269 0.851 C2 C3 #7 H31 1 1 5 0 109.035 110.549 -1.514 0.032 0.636 C2 C3 #7 H32 1 1 5 0 108.302 110.549 -2.247 0.071 0.636 C4 C3 #7 H31 1 1 5 0 109.309 110.549 -1.240 0.022 0.636 C4 C3 #7 H32 1 1 5 0 108.632 110.549 -1.917 0.052 0.636 H31 C3 #7 H32 5 1 5 0 107.964 108.836 -0.872 0.009 0.516 O1 C4 #8 C3 6 1 1 0 108.658 108.133 0.525 0.006 0.992 O1 C4 #8 C5 6 1 1 0 110.285 108.133 2.152 0.099 0.992 O1 C4 #8 H4 6 1 5 0 106.307 108.577 -2.270 0.090 0.781 C3 C4 #8 C5 1 1 1 0 112.575 109.608 2.967 0.161 0.851 C3 C4 #8 H4 1 1 5 0 109.181 110.549 -1.368 0.026 0.636 C5 C4 #8 H4 1 1 5 0 109.632 110.549 -0.917 0.012 0.636 C4 C5 #9 C6 1 1 1 0 113.166 109.608 3.558 0.230 0.851 C4 C5 #9 H51 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 C4 C5 #9 H52 1 1 5 0 108.703 110.549 -1.846 0.048 0.636 C6 C5 #9 H51 1 1 5 0 109.064 110.549 -1.485 0.031 0.636 C6 C5 #9 H52 1 1 5 0 108.401 110.549 -2.148 0.065 0.636 H51 C5 #9 H52 5 1 5 0 107.907 108.836 -0.929 0.010 0.516 O2 C6 #10 C1 6 1 1 0 109.895 108.133 1.762 0.067 0.992 O2 C6 #10 C5 6 1 1 0 110.380 108.133 2.247 0.108 0.992 O2 C6 #10 H6 6 1 5 0 106.531 108.577 -2.046 0.073 0.781 C1 C6 #10 C5 1 1 1 0 112.008 109.608 2.400 0.106 0.851 C1 C6 #10 H6 1 1 5 0 109.169 110.549 -1.380 0.027 0.636 C5 C6 #10 H6 1 1 5 0 108.691 110.549 -1.858 0.049 0.636 O2 C7 #11 O3 6 3 7 0 121.368 124.425 -3.057 0.242 1.155 O2 C7 #11 O4 6 3 6 0 116.789 109.094 7.695 2.061 1.678 O3 C7 #11 O4 7 3 6 0 121.790 124.425 -2.635 0.179 1.155 TOTAL ANGLE STRAIN ENERGY = 13.2680 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O1 #1 H1 1 6 21 0 108.694 2.191 0.005 0.007 0.256 H1 O1 #1 C4 21 6 1 0 108.694 2.191 0.001 0.001 0.143 C6 O2 #2 C7 1 6 3 0 123.017 14.962 0.018 -0.102 -0.153 C7 O2 #2 C6 3 6 1 0 123.017 14.962 0.011 0.100 0.252 C2 O4 #4 C7 1 6 3 0 122.937 14.882 0.018 -0.101 -0.153 C7 O4 #4 C2 3 6 1 0 122.937 14.882 0.009 0.081 0.252 C2 C1 #5 C6 1 1 1 0 105.071 -4.537 0.000 -0.001 0.206 C6 C1 #5 C2 1 1 1 0 105.071 -4.537 0.000 -0.001 0.206 C2 C1 #5 H11 1 1 5 0 109.715 -0.834 0.000 0.000 0.227 H11 C1 #5 C2 5 1 1 0 109.715 -0.834 0.004 -0.001 0.070 C2 C1 #5 H12 1 1 5 0 111.911 1.362 0.000 0.000 0.227 H12 C1 #5 C2 5 1 1 0 111.911 1.362 0.002 0.000 0.070 C6 C1 #5 H11 1 1 5 0 109.693 -0.856 0.000 0.000 0.227 H11 C1 #5 C6 5 1 1 0 109.693 -0.856 0.004 -0.001 0.070 C6 C1 #5 H12 1 1 5 0 111.882 1.333 0.000 0.000 0.227 H12 C1 #5 C6 5 1 1 0 111.882 1.333 0.002 0.000 0.070 H11 C1 #5 H12 5 1 5 0 108.523 -0.313 0.004 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.523 -0.313 0.002 0.000 0.115 O4 C2 #6 C1 6 1 1 0 109.429 1.296 0.018 0.024 0.417 C1 C2 #6 O4 1 1 6 0 109.429 1.296 0.000 0.000 0.173 O4 C2 #6 C3 6 1 1 0 111.057 2.924 0.018 0.054 0.417 C3 C2 #6 O4 1 1 6 0 111.057 2.924 0.027 0.034 0.173 O4 C2 #6 H2 6 1 5 0 106.423 -2.154 0.018 -0.042 0.436 H2 C2 #6 O4 5 1 6 0 106.423 -2.154 0.003 0.000 0.013 C1 C2 #6 C3 1 1 1 0 112.007 2.399 0.000 0.000 0.206 C3 C2 #6 C1 1 1 1 0 112.007 2.399 0.027 0.033 0.206 C1 C2 #6 H2 1 1 5 0 109.135 -1.414 0.000 0.000 0.227 H2 C2 #6 C1 5 1 1 0 109.135 -1.414 0.003 -0.001 0.070 C3 C2 #6 H2 1 1 5 0 108.614 -1.935 0.027 -0.030 0.227 H2 C2 #6 C3 5 1 1 0 108.614 -1.935 0.003 -0.001 0.070 C2 C3 #7 C4 1 1 1 0 113.455 3.847 0.027 0.053 0.206 C4 C3 #7 C2 1 1 1 0 113.455 3.847 0.023 0.046 0.206 C2 C3 #7 H31 1 1 5 0 109.035 -1.514 0.027 -0.023 0.227 H31 C3 #7 C2 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070 C2 C3 #7 H32 1 1 5 0 108.302 -2.247 0.027 -0.034 0.227 H32 C3 #7 C2 5 1 1 0 108.302 -2.247 0.004 -0.002 0.070 C4 C3 #7 H31 1 1 5 0 109.309 -1.240 0.023 -0.016 0.227 H31 C3 #7 C4 5 1 1 0 109.309 -1.240 0.004 -0.001 0.070 C4 C3 #7 H32 1 1 5 0 108.632 -1.917 0.023 -0.025 0.227 H32 C3 #7 C4 5 1 1 0 108.632 -1.917 0.004 -0.001 0.070 H31 C3 #7 H32 5 1 5 0 107.964 -0.872 0.004 -0.001 0.115 H32 C3 #7 H31 5 1 5 0 107.964 -0.872 0.004 -0.001 0.115 O1 C4 #8 C3 6 1 1 0 108.658 0.525 0.005 0.003 0.417 C3 C4 #8 O1 1 1 6 0 108.658 0.525 0.023 0.005 0.173 O1 C4 #8 C5 6 1 1 0 110.285 2.152 0.005 0.011 0.417 C5 C4 #8 O1 1 1 6 0 110.285 2.152 0.023 0.021 0.173 O1 C4 #8 H4 6 1 5 0 106.307 -2.270 0.005 -0.012 0.436 H4 C4 #8 O1 5 1 6 0 106.307 -2.270 0.003 0.000 0.013 C3 C4 #8 C5 1 1 1 0 112.575 2.967 0.023 0.036 0.206 C5 C4 #8 C3 1 1 1 0 112.575 2.967 0.023 0.035 0.206 C3 C4 #8 H4 1 1 5 0 109.181 -1.368 0.023 -0.018 0.227 H4 C4 #8 C3 5 1 1 0 109.181 -1.368 0.003 -0.001 0.070 C5 C4 #8 H4 1 1 5 0 109.632 -0.917 0.023 -0.012 0.227 H4 C4 #8 C5 5 1 1 0 109.632 -0.917 0.003 0.000 0.070 C4 C5 #9 C6 1 1 1 0 113.166 3.558 0.023 0.042 0.206 C6 C5 #9 C4 1 1 1 0 113.166 3.558 0.026 0.047 0.206 C4 C5 #9 H51 1 1 5 0 109.463 -1.086 0.023 -0.014 0.227 H51 C5 #9 C4 5 1 1 0 109.463 -1.086 0.003 -0.001 0.070 C4 C5 #9 H52 1 1 5 0 108.703 -1.846 0.023 -0.024 0.227 H52 C5 #9 C4 5 1 1 0 108.703 -1.846 0.004 -0.001 0.070 C6 C5 #9 H51 1 1 5 0 109.064 -1.485 0.026 -0.022 0.227 H51 C5 #9 C6 5 1 1 0 109.064 -1.485 0.003 -0.001 0.070 C6 C5 #9 H52 1 1 5 0 108.401 -2.148 0.026 -0.031 0.227 H52 C5 #9 C6 5 1 1 0 108.401 -2.148 0.004 -0.002 0.070 H51 C5 #9 H52 5 1 5 0 107.907 -0.929 0.003 -0.001 0.115 H52 C5 #9 H51 5 1 5 0 107.907 -0.929 0.004 -0.001 0.115 O2 C6 #10 C1 6 1 1 0 109.895 1.762 0.018 0.033 0.417 C1 C6 #10 O2 1 1 6 0 109.895 1.762 0.000 0.000 0.173 O2 C6 #10 C5 6 1 1 0 110.380 2.247 0.018 0.042 0.417 C5 C6 #10 O2 1 1 6 0 110.380 2.247 0.026 0.025 0.173 O2 C6 #10 H6 6 1 5 0 106.531 -2.046 0.018 -0.040 0.436 H6 C6 #10 O2 5 1 6 0 106.531 -2.046 0.003 0.000 0.013 C1 C6 #10 C5 1 1 1 0 112.008 2.400 0.000 0.001 0.206 C5 C6 #10 C1 1 1 1 0 112.008 2.400 0.026 0.032 0.206 C1 C6 #10 H6 1 1 5 0 109.169 -1.380 0.000 0.000 0.227 H6 C6 #10 C1 5 1 1 0 109.169 -1.380 0.003 -0.001 0.070 C5 C6 #10 H6 1 1 5 0 108.691 -1.858 0.026 -0.027 0.227 H6 C6 #10 C5 5 1 1 0 108.691 -1.858 0.003 -0.001 0.070 O2 C7 #11 O3 6 3 7 0 121.368 -3.057 0.011 -0.040 0.494 O3 C7 #11 O2 7 3 6 0 121.368 -3.057 0.002 -0.010 0.578 O2 C7 #11 O4 6 3 6 0 116.789 7.695 0.011 0.061 0.300 O4 C7 #11 O2 6 3 6 0 116.789 7.695 0.009 0.050 0.300 O3 C7 #11 O4 7 3 6 0 121.790 -2.635 0.002 -0.008 0.578 O4 C7 #11 O3 6 3 7 0 121.790 -2.635 0.009 -0.028 0.494 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1968 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C7 O3 O4 #4 6 3 7 6 2.318 0.015 0.130 O2 C7 O4 O3 #3 6 3 6 7 -2.217 0.014 0.130 O3 C7 O4 O2 #2 7 3 6 6 2.329 0.015 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #8 C3 #7 C2 6 1 1 1 0 -80.612 1.436 -0.688 1.757 0.477 O1 C4 #8 C3 #7 H31 6 1 1 5 0 41.307 -0.044 -0.654 1.072 0.279 O1 C4 #8 C3 #7 H32 6 1 1 5 0 158.889 0.194 -0.654 1.072 0.279 O1 C4 #8 C5 #9 C6 6 1 1 1 0 79.410 1.403 -0.688 1.757 0.477 O1 C4 #8 C5 #9 H51 6 1 1 5 0 -42.461 -0.025 -0.654 1.072 0.279 O1 C4 #8 C5 #9 H52 6 1 1 5 0 -160.102 0.174 -0.654 1.072 0.279 O2 C6 #10 C1 #5 C2 6 1 1 1 0 58.896 0.767 -0.688 1.757 0.477 O2 C6 #10 C1 #5 H11 6 1 1 5 0 -58.973 0.292 -0.654 1.072 0.279 O2 C6 #10 C1 #5 H12 6 1 1 5 0 -179.462 0.000 -0.654 1.072 0.279 O2 C6 #10 C5 #9 C4 6 1 1 1 0 -67.439 1.040 -0.688 1.757 0.477 O2 C6 #10 C5 #9 H51 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279 O2 C6 #10 C5 #9 H52 6 1 1 5 0 171.901 0.030 -0.654 1.072 0.279 O2 C7 #11 O4 #4 C2 6 3 6 1 0 -3.172 0.017 0.000 5.500 0.000 O3 C7 #11 O2 #2 C6 7 3 6 1 0 179.283 0.001 0.682 7.184 -0.935 O3 C7 #11 O4 #4 C2 7 3 6 1 0 179.437 0.001 0.682 7.184 -0.935 O4 C2 #6 C1 #5 C6 6 1 1 1 0 -59.904 0.799 -0.688 1.757 0.477 O4 C2 #6 C1 #5 H11 6 1 1 5 0 57.949 0.270 -0.654 1.072 0.279 O4 C2 #6 C1 #5 H12 6 1 1 5 0 178.472 0.001 -0.654 1.072 0.279 O4 C2 #6 C3 #7 C4 6 1 1 1 0 68.064 1.060 -0.688 1.757 0.477 O4 C2 #6 C3 #7 H31 6 1 1 5 0 -54.008 0.189 -0.654 1.072 0.279 O4 C2 #6 C3 #7 H32 6 1 1 5 0 -171.250 0.035 -0.654 1.072 0.279 O4 C7 #11 O2 #2 C6 6 3 6 1 0 1.880 0.006 0.000 5.500 0.000 C1 C2 #6 O4 #4 C7 1 1 6 3 0 34.079 -0.374 -0.547 0.000 0.320 C1 C2 #6 C3 #7 C4 1 1 1 1 0 -54.623 0.541 0.103 0.681 0.332 C1 C2 #6 C3 #7 H31 1 1 1 5 0 -176.695 0.000 0.639 -0.630 0.264 C1 C2 #6 C3 #7 H32 1 1 1 5 0 66.063 -0.071 0.639 -0.630 0.264 C1 C6 #10 O2 #2 C7 1 1 6 3 0 -31.731 -0.361 -0.547 0.000 0.320 C1 C6 #10 C5 #9 C4 1 1 1 1 0 55.361 0.547 0.103 0.681 0.332 C1 C6 #10 C5 #9 H51 1 1 1 5 0 177.456 0.000 0.639 -0.630 0.264 C1 C6 #10 C5 #9 H52 1 1 1 5 0 -65.298 -0.062 0.639 -0.630 0.264 C2 C1 #5 C6 #10 C5 1 1 1 1 0 -64.180 0.630 0.103 0.681 0.332 C2 C1 #5 C6 #10 H6 1 1 1 5 0 175.393 0.001 0.639 -0.630 0.264 C2 C3 #7 C4 #8 C5 1 1 1 1 0 41.845 0.462 0.103 0.681 0.332 C2 C3 #7 C4 #8 H4 1 1 1 5 0 163.842 0.008 0.639 -0.630 0.264 C3 C2 #6 O4 #4 C7 1 1 6 3 0 -90.085 -0.112 -0.547 0.000 0.320 C3 C2 #6 C1 #5 C6 1 1 1 1 0 63.703 0.625 0.103 0.681 0.332 C3 C2 #6 C1 #5 H11 1 1 1 5 0 -178.444 0.000 0.639 -0.630 0.264 C3 C2 #6 C1 #5 H12 1 1 1 5 0 -57.921 0.038 0.639 -0.630 0.264 C3 C4 #8 O1 #1 H1 1 1 6 21 0 -178.409 0.001 0.000 0.270 0.237 C3 C4 #8 C5 #9 C6 1 1 1 1 0 -42.126 0.464 0.103 0.681 0.332 C3 C4 #8 C5 #9 H51 1 1 1 5 0 -163.998 0.008 0.639 -0.630 0.264 C3 C4 #8 C5 #9 H52 1 1 1 5 0 78.362 -0.164 0.639 -0.630 0.264 C4 C3 #7 C2 #6 H2 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H6 1 1 1 5 0 176.066 0.001 0.639 -0.630 0.264 C5 C4 #8 O1 #1 H1 1 1 6 21 0 57.757 0.194 0.000 0.270 0.237 C5 C4 #8 C3 #7 H31 1 1 1 5 0 163.764 0.008 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H32 1 1 1 5 0 -78.654 -0.165 0.639 -0.630 0.264 C5 C6 #10 O2 #2 C7 1 1 6 3 0 92.296 -0.083 -0.547 0.000 0.320 C5 C6 #10 C1 #5 H11 1 1 1 5 0 177.952 0.000 0.639 -0.630 0.264 C5 C6 #10 C1 #5 H12 1 1 1 5 0 57.463 0.045 0.639 -0.630 0.264 C6 C1 #5 C2 #6 H2 1 1 1 5 0 -175.990 0.001 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H4 1 1 1 5 0 -163.867 0.008 0.639 -0.630 0.264 C7 O2 #2 C6 #10 H6 3 6 1 5 0 -149.873 -0.114 0.572 0.000 -0.304 C7 O4 #4 C2 #6 H2 3 6 1 5 0 151.876 -0.103 0.572 0.000 -0.304 H1 O1 #1 C4 #8 H4 21 6 1 5 0 -61.016 0.231 0.596 -0.276 0.346 H11 C1 #5 C2 #6 H2 5 1 1 5 0 -58.136 -0.782 0.284 -1.386 0.314 H11 C1 #5 C6 #10 H6 5 1 1 5 0 57.525 -0.767 0.284 -1.386 0.314 H12 C1 #5 C2 #6 H2 5 1 1 5 0 62.387 -0.879 0.284 -1.386 0.314 H12 C1 #5 C6 #10 H6 5 1 1 5 0 -62.965 -0.891 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H31 5 1 1 5 0 62.695 -0.886 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H32 5 1 1 5 0 -54.548 -0.689 0.284 -1.386 0.314 H31 C3 #7 C4 #8 H4 5 1 1 5 0 -74.239 -1.062 0.284 -1.386 0.314 H32 C3 #7 C4 #8 H4 5 1 1 5 0 43.343 -0.352 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H51 5 1 1 5 0 74.261 -1.062 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H52 5 1 1 5 0 -43.379 -0.353 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H6 5 1 1 5 0 -61.839 -0.868 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H6 5 1 1 5 0 55.407 -0.712 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.7520 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.842 13.772 35.429 -21.657 -45.040 0.426 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.977 0.182 0.668 -0.486 32.074 3.558 0.076 O3 #3 O1 #1 3.560 -0.076 0.067 -0.143 35.650 3.526 0.076 O4 #4 O1 #1 2.993 0.159 0.628 -0.469 31.904 3.558 0.076 C1 #5 O1 #1 3.814 -0.067 0.059 -0.126 0.000 3.771 0.068 C1 #5 O3 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067 C2 #6 O1 #1 3.151 0.168 0.605 -0.437 -14.816 3.771 0.068 C2 #6 O2 #2 2.761 1.436 2.457 -1.021 -10.669 3.771 0.068 C2 #6 O3 #3 3.581 -0.061 0.118 -0.179 -10.948 3.747 0.067 C3 #7 O2 #2 3.438 -0.032 0.215 -0.248 0.000 3.771 0.068 C4 #8 O2 #2 3.047 0.337 0.879 -0.542 -9.681 3.771 0.068 C4 #8 O3 #3 4.283 -0.044 0.012 -0.055 -12.231 3.747 0.067 C4 #8 O4 #4 3.072 0.289 0.803 -0.514 -9.604 3.771 0.068 C4 #8 C1 #5 2.999 0.858 1.649 -0.791 0.000 3.938 0.068 C5 #9 O4 #4 3.459 -0.038 0.200 -0.239 0.000 3.771 0.068 C5 #9 C2 #6 2.910 1.278 2.238 -0.961 0.000 3.938 0.068 C6 #10 O1 #1 3.159 0.157 0.586 -0.429 -14.776 3.771 0.068 C6 #10 O3 #3 3.580 -0.061 0.119 -0.179 -10.951 3.747 0.067 C6 #10 O4 #4 2.763 1.423 2.439 -1.016 -10.661 3.771 0.068 C6 #10 C3 #7 2.905 1.304 2.275 -0.971 0.000 3.938 0.068 C7 #11 O1 #1 2.912 0.779 1.531 -0.753 -66.332 3.799 0.067 C7 #11 C1 #5 2.795 2.195 3.483 -1.288 0.000 3.961 0.068 C7 #11 C3 #7 3.288 0.196 0.650 -0.455 0.000 3.961 0.068 C7 #11 C4 #8 3.297 0.184 0.631 -0.447 24.171 3.961 0.068 C7 #11 C5 #9 3.298 0.183 0.629 -0.446 0.000 3.961 0.068 H1 #12 C3 #7 3.252 -0.033 0.036 -0.069 0.000 3.276 0.033 H1 #12 C5 #9 2.575 0.262 0.577 -0.315 0.000 3.276 0.033 H1 #12 C6 #10 3.497 -0.029 0.014 -0.043 10.485 3.276 0.033 H1 #12 C7 #11 3.459 -0.030 0.018 -0.048 32.928 3.299 0.033 H11 #13 O2 #2 2.656 0.216 0.519 -0.304 0.000 3.325 0.035 H11 #13 O4 #4 2.639 0.239 0.555 -0.316 0.000 3.325 0.035 H11 #13 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H11 #13 C5 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #13 C7 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027 H12 #14 O2 #2 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035 H12 #14 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #14 C3 #7 2.781 0.290 0.589 -0.299 0.000 3.599 0.028 H12 #14 C4 #8 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H12 #14 C5 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H12 #14 C7 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027 H2 #15 C4 #8 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #15 C6 #10 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H2 #15 C7 #11 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027 H2 #15 H11 #13 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H2 #15 H12 #14 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H31 #16 O1 #1 2.512 0.498 0.932 -0.434 0.000 3.325 0.035 H31 #16 O4 #4 2.653 0.219 0.525 -0.306 0.000 3.325 0.035 H31 #16 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H31 #16 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H31 #16 C6 #10 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 H31 #16 C7 #11 3.622 -0.027 0.029 -0.056 0.000 3.633 0.027 H31 #16 H2 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H32 #17 O1 #1 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H32 #17 O4 #4 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035 H32 #17 C1 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028 H32 #17 C5 #9 2.932 0.120 0.332 -0.212 0.000 3.599 0.028 H32 #17 C6 #10 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H32 #17 H12 #14 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H32 #17 H2 #15 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H4 #18 C1 #5 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H4 #18 C2 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #18 C6 #10 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #18 H1 #12 2.278 0.088 0.246 -0.159 0.000 2.792 0.021 H4 #18 H31 #16 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H4 #18 H32 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 H51 #19 O1 #1 2.554 0.396 0.786 -0.390 0.000 3.325 0.035 H51 #19 O2 #2 2.644 0.232 0.544 -0.312 0.000 3.325 0.035 H51 #19 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H51 #19 C2 #6 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028 H51 #19 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H51 #19 C7 #11 3.641 -0.027 0.027 -0.054 0.000 3.633 0.027 H51 #19 H1 #12 2.286 0.082 0.237 -0.155 0.000 2.792 0.021 H51 #19 H4 #18 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H52 #20 O1 #1 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H52 #20 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H52 #20 C1 #5 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H52 #20 C2 #6 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H52 #20 C3 #7 2.931 0.121 0.334 -0.213 0.000 3.599 0.028 H52 #20 H12 #14 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H52 #20 H32 #17 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022 H52 #20 H4 #18 2.377 0.127 0.310 -0.183 0.000 2.970 0.022 H6 #21 C2 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H6 #21 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #21 C7 #11 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027 H6 #21 H11 #13 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H6 #21 H12 #14 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H6 #21 H51 #19 2.483 0.052 0.191 -0.138 0.000 2.970 0.022 H6 #21 H52 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIYNUT RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons PI PAIR ON O OR S 14 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65 C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3 C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65 N2B #13 65 S1B #14 44 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A N2B #13 N5A S1B #14 STHI OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510 C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742 C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510 N2B #13 -0.510 S1B #14 0.441 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000 C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000 N2B #13 0.000 S1B #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.95129 Bond Stretching 2.57360 Angle Bending 2.03339 Out-of-Plane Bending 0.00000 Stretch-Bend -0.98280 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 21.98444 vdW Attraction -13.44568 Net vdW 8.53876 Electrostatic 56.78834 RMS gradient = 1.54E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.669 1.684 -0.015 0.059 3.374 S1 #1 N2 #4 44 65 0 1.669 1.684 -0.015 0.059 3.374 O1 #2 C3 #7 7 3 0 1.226 1.222 0.004 0.016 12.950 N1 #3 C2 #6 65 64 0 1.340 1.335 0.005 0.018 8.258 N2 #4 C1 #5 65 64 0 1.340 1.335 0.005 0.018 8.258 C1 #5 C2 #6 64 64 0 1.448 1.418 0.030 0.261 4.313 C1 #5 C3 #7 64 3 1 1.466 1.431 0.035 0.429 5.288 C2 #6 C3B #8 64 3 1 1.466 1.431 0.035 0.428 5.288 C3 #7 C2B #9 3 64 1 1.466 1.431 0.035 0.428 5.288 C3B #8 O1B #10 3 7 0 1.226 1.222 0.004 0.016 12.950 C3B #8 C1B #11 3 64 1 1.466 1.431 0.035 0.429 5.288 C2B #9 C1B #11 64 64 0 1.448 1.418 0.030 0.261 4.313 C2B #9 N1B #12 64 65 0 1.340 1.335 0.005 0.018 8.258 C1B #11 N2B #13 64 65 0 1.340 1.335 0.005 0.018 8.258 N1B #12 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374 N2B #13 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374 TOTAL BOND STRAIN ENERGY = 2.5736 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.902 101.147 -1.245 0.052 1.530 S1 N1 #3 C2 44 65 64 0 105.664 103.829 1.835 0.104 1.430 S1 N2 #4 C1 44 65 64 0 105.665 103.829 1.836 0.104 1.430 N2 C1 #5 C2 65 64 64 0 114.384 113.570 0.814 0.013 0.916 N2 C1 #5 C3 65 64 3 1 121.728 120.954 0.774 0.013 0.973 C2 C1 #5 C3 64 64 3 1 123.888 128.286 -4.398 0.338 0.774 N1 C2 #6 C1 65 64 64 0 114.385 113.570 0.815 0.013 0.916 N1 C2 #6 C3B 65 64 3 1 121.727 120.954 0.773 0.013 0.973 C1 C2 #6 C3B 64 64 3 1 123.888 128.286 -4.398 0.338 0.774 O1 C3 #7 C1 7 3 64 1 123.887 124.133 -0.246 0.001 1.071 O1 C3 #7 C2B 7 3 64 1 123.889 124.133 -0.244 0.001 1.071 C1 C3 #7 C2B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989 C2 C3B #8 O1B 64 3 7 1 123.889 124.133 -0.244 0.001 1.071 C2 C3B #8 C1B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989 O1B C3B #8 C1B 7 3 64 1 123.887 124.133 -0.246 0.001 1.071 C3 C2B #9 C1B 3 64 64 1 123.888 128.286 -4.398 0.338 0.774 C3 C2B #9 N1B 3 64 65 1 121.727 120.954 0.773 0.013 0.973 C1B C2B #9 N1B 64 64 65 0 114.385 113.570 0.815 0.013 0.916 C3B C1B #11 C2B 3 64 64 1 123.888 128.286 -4.398 0.338 0.774 C3B C1B #11 N2B 3 64 65 1 121.728 120.954 0.774 0.013 0.973 C2B C1B #11 N2B 64 64 65 0 114.384 113.570 0.814 0.013 0.916 C2B N1B #12 S1B 64 65 44 0 105.664 103.829 1.835 0.104 1.430 C1B N2B #13 S1B 64 65 44 0 105.665 103.829 1.836 0.104 1.430 N1B S1B #14 N2B 65 44 65 0 99.902 101.147 -1.245 0.052 1.530 TOTAL ANGLE STRAIN ENERGY = 2.0334 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300 N2 S1 #1 N1 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300 S1 N1 #3 C2 44 65 64 0 105.664 1.835 -0.015 -0.058 0.816 C2 N1 #3 S1 64 65 44 0 105.664 1.835 0.005 0.014 0.543 S1 N2 #4 C1 44 65 64 0 105.665 1.836 -0.015 -0.058 0.816 C1 N2 #4 S1 64 65 44 0 105.665 1.836 0.005 0.014 0.543 N2 C1 #5 C2 65 64 64 0 114.384 0.814 0.005 0.005 0.403 C2 C1 #5 N2 64 64 65 0 114.384 0.814 0.030 0.005 0.079 N2 C1 #5 C3 65 64 3 1 121.728 0.774 0.005 0.003 0.300 C3 C1 #5 N2 3 64 65 1 121.728 0.774 0.035 0.020 0.300 C2 C1 #5 C3 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300 C3 C1 #5 C2 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300 N1 C2 #6 C1 65 64 64 0 114.385 0.815 0.005 0.005 0.403 C1 C2 #6 N1 64 64 65 0 114.385 0.815 0.030 0.005 0.079 N1 C2 #6 C3B 65 64 3 1 121.727 0.773 0.005 0.003 0.300 C3B C2 #6 N1 3 64 65 1 121.727 0.773 0.035 0.020 0.300 C1 C2 #6 C3B 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300 C3B C2 #6 C1 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300 O1 C3 #7 C1 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300 C1 C3 #7 O1 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300 O1 C3 #7 C2B 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300 C2B C3 #7 O1 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300 C1 C3 #7 C2B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C2B C3 #7 C1 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C2 C3B #8 O1B 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300 O1B C3B #8 C2 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300 C2 C3B #8 C1B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C1B C3B #8 C2 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 O1B C3B #8 C1B 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300 C1B C3B #8 O1B 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300 C3 C2B #9 C1B 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300 C1B C2B #9 C3 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300 C3 C2B #9 N1B 3 64 65 1 121.727 0.773 0.035 0.020 0.300 N1B C2B #9 C3 65 64 3 1 121.727 0.773 0.005 0.003 0.300 C1B C2B #9 N1B 64 64 65 0 114.385 0.815 0.030 0.005 0.079 N1B C2B #9 C1B 65 64 64 0 114.385 0.815 0.005 0.005 0.403 C3B C1B #11 C2B 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300 C2B C1B #11 C3B 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300 C3B C1B #11 N2B 3 64 65 1 121.728 0.774 0.035 0.020 0.300 N2B C1B #11 C3B 65 64 3 1 121.728 0.774 0.005 0.003 0.300 C2B C1B #11 N2B 64 64 65 0 114.384 0.814 0.030 0.005 0.079 N2B C1B #11 C2B 65 64 64 0 114.384 0.814 0.005 0.005 0.403 C2B N1B #12 S1B 64 65 44 0 105.664 1.835 0.005 0.014 0.543 S1B N1B #12 C2B 44 65 64 0 105.664 1.835 -0.015 -0.058 0.816 C1B N2B #13 S1B 64 65 44 0 105.665 1.836 0.005 0.014 0.543 S1B N2B #13 C1B 44 65 64 0 105.665 1.836 -0.015 -0.058 0.816 N1B S1B #14 N2B 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300 N2B S1B #14 N1B 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9828 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 C2 C3 #7 65 64 64 3 0.000 0.000 0.040 N2 C1 C3 C2 #6 65 64 3 64 0.000 0.000 0.040 C2 C1 C3 N2 #4 64 64 3 65 0.000 0.000 0.040 N1 C2 C1 C3B #8 65 64 64 3 0.000 0.000 0.040 N1 C2 C3B C1 #5 65 64 3 64 0.000 0.000 0.040 C1 C2 C3B N1 #3 64 64 3 65 0.000 0.000 0.040 O1 C3 C1 C2B #9 7 3 64 64 0.000 0.000 0.130 O1 C3 C2B C1 #5 7 3 64 64 0.000 0.000 0.130 C1 C3 C2B O1 #2 64 3 64 7 0.000 0.000 0.130 C2 C3B O1B C1B #11 64 3 7 64 0.000 0.000 0.130 C2 C3B C1B O1B #10 64 3 64 7 0.000 0.000 0.130 O1B C3B C1B C2 #6 7 3 64 64 0.000 0.000 0.130 C3 C2B C1B N1B #12 3 64 64 65 0.000 0.000 0.040 C3 C2B N1B C1B #11 3 64 65 64 0.000 0.000 0.040 C1B C2B N1B C3 #7 64 64 65 3 0.000 0.000 0.040 C3B C1B C2B N2B #13 3 64 64 65 0.000 0.000 0.040 C3B C1B N2B C2B #9 3 64 65 64 0.000 0.000 0.040 C2B C1B N2B C3B #8 64 64 65 3 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C2 #6 C1 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000 S1 N1 #3 C2 #6 C3B 44 65 64 3 0 -180.000 0.000 0.000 7.000 0.000 S1 N2 #4 C1 #5 C2 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000 S1 N2 #4 C1 #5 C3 44 65 64 3 0 -180.000 0.000 0.000 7.000 0.000 O1 C3 #7 C1 #5 N2 7 3 64 65 1 -0.001 0.000 0.000 2.500 0.000 O1 C3 #7 C1 #5 C2 7 3 64 64 1 -180.000 0.000 0.000 2.500 0.000 O1 C3 #7 C2B #9 C1B 7 3 64 64 1 180.000 0.000 0.000 2.500 0.000 O1 C3 #7 C2B #9 N1B 7 3 64 65 1 0.000 0.000 0.000 2.500 0.000 N1 S1 #1 N2 #4 C1 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000 N1 C2 #6 C1 #5 N2 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000 N1 C2 #6 C1 #5 C3 65 64 64 3 0 180.000 0.000 0.000 7.000 0.000 N1 C2 #6 C3B #8 O1B 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000 N1 C2 #6 C3B #8 C1B 65 64 3 64 1 -180.000 0.000 0.000 2.500 0.000 N2 S1 #1 N1 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000 N2 C1 #5 C2 #6 C3B 65 64 64 3 0 180.000 0.000 0.000 7.000 0.000 N2 C1 #5 C3 #7 C2B 65 64 3 64 1 180.000 0.000 0.000 2.500 0.000 C1 C2 #6 C3B #8 O1B 64 64 3 7 1 -180.000 0.000 0.000 2.500 0.000 C1 C2 #6 C3B #8 C1B 64 64 3 64 1 0.001 0.000 0.000 2.500 0.000 C1 C3 #7 C2B #9 C1B 64 3 64 64 1 -0.001 0.000 0.000 2.500 0.000 C1 C3 #7 C2B #9 N1B 64 3 64 65 1 180.000 0.000 0.000 2.500 0.000 C2 C1 #5 C3 #7 C2B 64 64 3 64 1 0.001 0.000 0.000 2.500 0.000 C2 C3B #8 C1B #11 C2B 64 3 64 64 1 -0.001 0.000 0.000 2.500 0.000 C2 C3B #8 C1B #11 N2B 64 3 64 65 1 -180.000 0.000 0.000 2.500 0.000 C3 C1 #5 C2 #6 C3B 3 64 64 3 0 -0.001 0.000 0.000 7.000 0.000 C3 C2B #9 C1B #11 C3B 3 64 64 3 0 0.001 0.000 0.000 7.000 0.000 C3 C2B #9 C1B #11 N2B 3 64 64 65 0 -180.000 0.000 0.000 7.000 0.000 C3 C2B #9 N1B #12 S1B 3 64 65 44 0 180.000 0.000 0.000 7.000 0.000 C3B C1B #11 C2B #9 N1B 3 64 64 65 0 -180.000 0.000 0.000 7.000 0.000 C3B C1B #11 N2B #13 S1B 3 64 65 44 0 180.000 0.000 0.000 7.000 0.000 C2B C1B #11 C3B #8 O1B 64 64 3 7 1 180.000 0.000 0.000 2.500 0.000 C2B C1B #11 N2B #13 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000 C2B N1B #12 S1B #14 N2B 64 65 44 65 0 0.000 0.000 0.000 7.000 0.000 O1B C3B #8 C1B #11 N2B 7 3 64 65 1 0.001 0.000 0.000 2.500 0.000 C1B C2B #9 N1B #12 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000 C1B N2B #13 S1B #14 N1B 64 65 44 65 0 0.000 0.000 0.000 7.000 0.000 N1B C2B #9 C1B #11 N2B 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 65.327 8.539 21.984 -13.446 56.788 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 N2 #4 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 C2 #6 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C3 #7 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 C3 #7 N1 #3 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 C3B #8 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 C3B #8 O1 #2 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066 C3B #8 N2 #4 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 C3B #8 C3 #7 3.082 0.685 1.401 -0.715 43.775 3.984 0.068 C2B #9 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 C2B #9 N1 #3 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068 C2B #9 N2 #4 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068 C2B #9 C2 #6 2.832 3.481 5.186 -1.704 3.555 4.193 0.068 O1B #10 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 O1B #10 N1 #3 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 O1B #10 C1 #5 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 O1B #10 C3 #7 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066 O1B #10 C2B #9 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C1B #11 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 C1B #11 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C1B #11 N1 #3 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068 C1B #11 N2 #4 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068 C1B #11 C1 #5 2.832 3.481 5.186 -1.704 3.555 4.193 0.068 N1B #12 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 N1B #12 C1 #5 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068 N1B #12 C2 #6 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068 N1B #12 C3B #8 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 N2B #13 C1 #5 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068 N2B #13 C2 #6 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068 N2B #13 C3 #7 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 N2B #13 O1B #10 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 S1B #14 O1 #2 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 S1B #14 C1 #5 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 S1B #14 C2 #6 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 S1B #14 C3 #7 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 S1B #14 C3B #8 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 S1B #14 O1B #10 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIZFIA RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 2 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7 N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2 C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1 C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5 H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5 H141 #25 5 H142 #26 5 H143 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC H141 #25 HC H142 #26 HC H143 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570 N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288 C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000 N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.99671 Bond Stretching 1.83608 Angle Bending 7.79835 Out-of-Plane Bending -0.14467 Stretch-Bend -0.12732 Bond Torsion Rotatable Bonds -2.85792 Ring Bonds 9.36223 Total Torsion 6.50432 Nonbonded vdW Repulsion 49.00368 vdW Attraction -28.74909 Net vdW 20.25459 Electrostatic -55.11804 RMS gradient = 1.81E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O12 #3 17 7 0 1.504 1.500 0.004 0.009 8.770 S1 #1 N6 #5 17 10 0 1.688 1.661 0.027 0.200 3.930 S1 #1 C2 #6 17 1 0 1.851 1.813 0.038 0.278 2.841 O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.057 5.801 O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.105 5.047 O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.045 12.950 N6 #5 C5 #9 10 1 0 1.454 1.436 0.018 0.107 4.664 N6 #5 C7 #10 10 3 0 1.385 1.369 0.016 0.101 5.829 C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.241 4.539 C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.075 4.258 C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 C4 #8 2 2 0 1.345 1.333 0.012 0.093 9.505 C3 #7 H3 #16 2 5 0 1.088 1.083 0.005 0.009 5.170 C4 #8 C5 #9 2 1 0 1.516 1.482 0.034 0.348 4.539 C4 #8 H4 #17 2 5 0 1.089 1.083 0.006 0.012 5.170 C5 #9 C10 #12 1 1 0 1.520 1.508 0.012 0.045 4.258 C5 #9 H5 #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #11 C10 #12 1 1 0 1.512 1.508 0.004 0.006 4.258 C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.061 4.258 C9 #11 H9 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #12 H101 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #12 H102 #21 1 5 0 1.099 1.093 0.006 0.011 4.766 C11 #13 H111 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #13 H112 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #13 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #14 H142 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #14 H143 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.8361 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O12 S1 #1 N6 7 17 10 0 109.065 110.549 -1.484 0.074 1.525 O12 S1 #1 C2 7 17 1 0 105.228 107.104 -1.876 0.110 1.408 N6 S1 #1 C2 10 17 1 0 95.221 94.839 0.382 0.005 1.547 C7 O8 #2 C9 3 6 1 0 121.365 108.055 13.310 3.251 0.923 S1 N6 #5 C5 17 10 1 0 119.979 122.388 -2.409 0.131 1.014 S1 N6 #5 C7 17 10 3 0 114.611 116.612 -2.001 0.101 1.132 C5 N6 #5 C7 1 10 3 0 123.943 119.600 4.343 0.329 0.821 S1 C2 #6 C3 17 1 2 0 112.034 109.434 2.600 0.157 1.077 S1 C2 #6 C11 17 1 1 0 110.043 108.578 1.465 0.051 1.089 S1 C2 #6 H2 17 1 5 0 105.007 107.944 -2.937 0.122 0.634 C3 C2 #6 C11 2 1 1 0 111.757 109.445 2.312 0.085 0.736 C3 C2 #6 H2 2 1 5 0 108.625 110.292 -1.667 0.039 0.632 C11 C2 #6 H2 1 1 5 0 109.110 110.549 -1.439 0.029 0.636 C2 C3 #7 C4 1 2 2 0 125.145 122.141 3.004 0.130 0.672 C2 C3 #7 H3 1 2 5 0 115.931 120.108 -4.177 0.176 0.446 C4 C3 #7 H3 2 2 5 0 118.875 121.004 -2.129 0.054 0.535 C3 C4 #8 C5 2 2 1 0 125.729 122.141 3.588 0.185 0.672 C3 C4 #8 H4 2 2 5 0 118.116 121.004 -2.888 0.100 0.535 C5 C4 #8 H4 1 2 5 0 116.152 120.108 -3.956 0.157 0.446 N6 C5 #9 C4 10 1 2 0 110.776 107.963 2.813 0.197 1.160 N6 C5 #9 C10 10 1 1 0 110.914 109.960 0.954 0.021 1.050 N6 C5 #9 H5 10 1 5 0 107.535 107.646 -0.111 0.000 0.740 C4 C5 #9 C10 2 1 1 0 109.378 109.445 -0.067 0.000 0.736 C4 C5 #9 H5 2 1 5 0 108.812 110.292 -1.480 0.031 0.632 C10 C5 #9 H5 1 1 5 0 109.375 110.549 -1.174 0.019 0.636 O8 C7 #10 O13 6 3 7 0 118.707 124.425 -5.718 0.861 1.155 O8 C7 #10 N6 6 3 10 0 117.038 112.187 4.851 0.700 1.405 O13 C7 #10 N6 7 3 10 0 124.206 127.152 -2.946 0.176 0.907 O8 C9 #11 C10 6 1 1 0 109.570 108.133 1.437 0.044 0.992 O8 C9 #11 C14 6 1 1 0 107.624 108.133 -0.509 0.006 0.992 O8 C9 #11 H9 6 1 5 0 107.992 108.577 -0.585 0.006 0.781 C10 C9 #11 C14 1 1 1 0 111.431 109.608 1.823 0.061 0.851 C10 C9 #11 H9 1 1 5 0 111.389 110.549 0.840 0.010 0.636 C14 C9 #11 H9 1 1 5 0 108.700 110.549 -1.849 0.048 0.636 C5 C10 #12 C9 1 1 1 0 106.743 109.608 -2.865 0.156 0.851 C5 C10 #12 H101 1 1 5 0 110.999 110.549 0.450 0.003 0.636 C5 C10 #12 H102 1 1 5 0 110.186 110.549 -0.363 0.002 0.636 C9 C10 #12 H101 1 1 5 0 111.105 110.549 0.556 0.004 0.636 C9 C10 #12 H102 1 1 5 0 109.959 110.549 -0.590 0.005 0.636 H101 C10 #12 H102 5 1 5 0 107.864 108.836 -0.972 0.011 0.516 C2 C11 #13 H111 1 1 5 0 111.946 110.549 1.397 0.027 0.636 C2 C11 #13 H112 1 1 5 0 110.826 110.549 0.277 0.001 0.636 C2 C11 #13 H113 1 1 5 0 110.977 110.549 0.428 0.003 0.636 H111 C11 #13 H112 5 1 5 0 107.693 108.836 -1.143 0.015 0.516 H111 C11 #13 H113 5 1 5 0 107.512 108.836 -1.324 0.020 0.516 H112 C11 #13 H113 5 1 5 0 107.701 108.836 -1.135 0.015 0.516 C9 C14 #14 H141 1 1 5 0 111.330 110.549 0.781 0.008 0.636 C9 C14 #14 H142 1 1 5 0 110.360 110.549 -0.189 0.000 0.636 C9 C14 #14 H143 1 1 5 0 111.046 110.549 0.497 0.003 0.636 H141 C14 #14 H142 5 1 5 0 108.588 108.836 -0.248 0.001 0.516 H141 C14 #14 H143 5 1 5 0 108.760 108.836 -0.076 0.000 0.516 H142 C14 #14 H143 5 1 5 0 106.606 108.836 -2.230 0.057 0.516 TOTAL ANGLE STRAIN ENERGY = 7.7983 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O12 S1 #1 N6 7 17 10 0 109.065 -1.484 0.004 -0.004 0.300 N6 S1 #1 O12 10 17 7 0 109.065 -1.484 0.027 -0.031 0.300 O12 S1 #1 C2 7 17 1 0 105.228 -1.876 0.004 -0.005 0.300 C2 S1 #1 O12 1 17 7 0 105.228 -1.876 0.038 -0.054 0.300 N6 S1 #1 C2 10 17 1 0 95.221 0.382 0.027 0.008 0.300 C2 S1 #1 N6 1 17 10 0 95.221 0.382 0.038 0.011 0.300 C7 O8 #2 C9 3 6 1 0 121.365 13.310 0.012 0.099 0.252 C9 O8 #2 C7 1 6 3 0 121.365 13.310 0.017 -0.089 -0.153 S1 N6 #5 C5 17 10 1 0 119.979 -2.409 0.027 -0.083 0.500 C5 N6 #5 S1 1 10 17 0 119.979 -2.409 0.018 -0.033 0.300 S1 N6 #5 C7 17 10 3 0 114.611 -2.001 0.027 -0.069 0.500 C7 N6 #5 S1 3 10 17 0 114.611 -2.001 0.016 -0.024 0.300 C5 N6 #5 C7 1 10 3 0 123.943 4.343 0.018 -0.004 -0.021 C7 N6 #5 C5 3 10 1 0 123.943 4.343 0.016 0.058 0.340 S1 C2 #6 C3 17 1 2 0 112.034 2.600 0.038 0.125 0.500 C3 C2 #6 S1 2 1 17 0 112.034 2.600 0.028 0.055 0.300 S1 C2 #6 C11 17 1 1 0 110.043 1.465 0.038 0.070 0.500 C11 C2 #6 S1 1 1 17 0 110.043 1.465 0.016 0.018 0.300 S1 C2 #6 H2 17 1 5 0 105.007 -2.937 0.038 -0.099 0.350 H2 C2 #6 S1 5 1 17 0 105.007 -2.937 0.003 -0.001 0.050 C3 C2 #6 C11 2 1 1 0 111.757 2.312 0.028 0.032 0.197 C11 C2 #6 C3 1 1 2 0 111.757 2.312 0.016 0.013 0.136 C3 C2 #6 H2 2 1 5 0 108.625 -1.667 0.028 -0.027 0.234 H2 C2 #6 C3 5 1 2 0 108.625 -1.667 0.003 -0.001 0.088 C11 C2 #6 H2 1 1 5 0 109.110 -1.439 0.016 -0.013 0.227 H2 C2 #6 C11 5 1 1 0 109.110 -1.439 0.003 -0.001 0.070 C2 C3 #7 C4 1 2 2 0 125.145 3.004 0.028 0.043 0.203 C4 C3 #7 C2 2 2 1 0 125.145 3.004 0.012 0.018 0.207 C2 C3 #7 H3 1 2 5 0 115.931 -4.177 0.028 -0.063 0.215 H3 C3 #7 C2 5 2 1 0 115.931 -4.177 0.005 -0.007 0.128 C4 C3 #7 H3 2 2 5 0 118.875 -2.129 0.012 -0.013 0.207 H3 C3 #7 C4 5 2 2 0 118.875 -2.129 0.005 -0.004 0.157 C3 C4 #8 C5 2 2 1 0 125.729 3.588 0.012 0.022 0.207 C5 C4 #8 C3 1 2 2 0 125.729 3.588 0.034 0.062 0.203 C3 C4 #8 H4 2 2 5 0 118.116 -2.888 0.012 -0.018 0.207 H4 C4 #8 C3 5 2 2 0 118.116 -2.888 0.006 -0.007 0.157 C5 C4 #8 H4 1 2 5 0 116.152 -3.956 0.034 -0.072 0.215 H4 C4 #8 C5 5 2 1 0 116.152 -3.956 0.006 -0.007 0.128 N6 C5 #9 C4 10 1 2 0 110.776 2.813 0.018 0.039 0.300 C4 C5 #9 N6 2 1 10 0 110.776 2.813 0.034 0.072 0.300 N6 C5 #9 C10 10 1 1 0 110.914 0.954 0.018 0.015 0.338 C10 C5 #9 N6 1 1 10 0 110.914 0.954 0.012 0.006 0.187 N6 C5 #9 H5 10 1 5 0 107.535 -0.111 0.018 -0.001 0.261 H5 C5 #9 N6 5 1 10 0 107.535 -0.111 0.005 0.000 0.043 C4 C5 #9 C10 2 1 1 0 109.378 -0.067 0.034 -0.001 0.197 C10 C5 #9 C4 1 1 2 0 109.378 -0.067 0.012 0.000 0.136 C4 C5 #9 H5 2 1 5 0 108.812 -1.480 0.034 -0.029 0.234 H5 C5 #9 C4 5 1 2 0 108.812 -1.480 0.005 -0.002 0.088 C10 C5 #9 H5 1 1 5 0 109.375 -1.174 0.012 -0.008 0.227 H5 C5 #9 C10 5 1 1 0 109.375 -1.174 0.005 -0.001 0.070 O8 C7 #10 O13 6 3 7 0 118.707 -5.718 0.012 -0.084 0.494 O13 C7 #10 O8 7 3 6 0 118.707 -5.718 0.007 -0.058 0.578 O8 C7 #10 N6 6 3 10 0 117.038 4.851 0.012 0.043 0.300 N6 C7 #10 O8 10 3 6 0 117.038 4.851 0.016 0.058 0.300 O13 C7 #10 N6 7 3 10 0 124.206 -2.946 0.007 -0.040 0.771 N6 C7 #10 O13 10 3 7 0 124.206 -2.946 0.016 -0.041 0.353 O8 C9 #11 C10 6 1 1 0 109.570 1.437 0.017 0.026 0.417 C10 C9 #11 O8 1 1 6 0 109.570 1.437 0.004 0.003 0.173 O8 C9 #11 C14 6 1 1 0 107.624 -0.509 0.017 -0.009 0.417 C14 C9 #11 O8 1 1 6 0 107.624 -0.509 0.014 -0.003 0.173 O8 C9 #11 H9 6 1 5 0 107.992 -0.585 0.017 -0.011 0.436 H9 C9 #11 O8 5 1 6 0 107.992 -0.585 0.004 0.000 0.013 C10 C9 #11 C14 1 1 1 0 111.431 1.823 0.004 0.004 0.206 C14 C9 #11 C10 1 1 1 0 111.431 1.823 0.014 0.013 0.206 C10 C9 #11 H9 1 1 5 0 111.389 0.840 0.004 0.002 0.227 H9 C9 #11 C10 5 1 1 0 111.389 0.840 0.004 0.001 0.070 C14 C9 #11 H9 1 1 5 0 108.700 -1.849 0.014 -0.015 0.227 H9 C9 #11 C14 5 1 1 0 108.700 -1.849 0.004 -0.001 0.070 C5 C10 #12 C9 1 1 1 0 106.743 -2.865 0.012 -0.018 0.206 C9 C10 #12 C5 1 1 1 0 106.743 -2.865 0.004 -0.006 0.206 C5 C10 #12 H101 1 1 5 0 110.999 0.450 0.012 0.003 0.227 H101 C10 #12 C5 5 1 1 0 110.999 0.450 0.003 0.000 0.070 C5 C10 #12 H102 1 1 5 0 110.186 -0.363 0.012 -0.003 0.227 H102 C10 #12 C5 5 1 1 0 110.186 -0.363 0.006 0.000 0.070 C9 C10 #12 H101 1 1 5 0 111.105 0.556 0.004 0.001 0.227 H101 C10 #12 C9 5 1 1 0 111.105 0.556 0.003 0.000 0.070 C9 C10 #12 H102 1 1 5 0 109.959 -0.590 0.004 -0.001 0.227 H102 C10 #12 C9 5 1 1 0 109.959 -0.590 0.006 -0.001 0.070 H101 C10 #12 H102 5 1 5 0 107.864 -0.972 0.003 -0.001 0.115 H102 C10 #12 H101 5 1 5 0 107.864 -0.972 0.006 -0.002 0.115 C2 C11 #13 H111 1 1 5 0 111.946 1.397 0.016 0.013 0.227 H111 C11 #13 C2 5 1 1 0 111.946 1.397 0.003 0.001 0.070 C2 C11 #13 H112 1 1 5 0 110.826 0.277 0.016 0.003 0.227 H112 C11 #13 C2 5 1 1 0 110.826 0.277 0.003 0.000 0.070 C2 C11 #13 H113 1 1 5 0 110.977 0.428 0.016 0.004 0.227 H113 C11 #13 C2 5 1 1 0 110.977 0.428 0.003 0.000 0.070 H111 C11 #13 H112 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115 H112 C11 #13 H111 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115 H111 C11 #13 H113 5 1 5 0 107.512 -1.324 0.003 -0.001 0.115 H113 C11 #13 H111 5 1 5 0 107.512 -1.324 0.003 -0.001 0.115 H112 C11 #13 H113 5 1 5 0 107.701 -1.135 0.003 -0.001 0.115 H113 C11 #13 H112 5 1 5 0 107.701 -1.135 0.003 -0.001 0.115 C9 C14 #14 H141 1 1 5 0 111.330 0.781 0.014 0.006 0.227 H141 C14 #14 C9 5 1 1 0 111.330 0.781 0.001 0.000 0.070 C9 C14 #14 H142 1 1 5 0 110.360 -0.189 0.014 -0.002 0.227 H142 C14 #14 C9 5 1 1 0 110.360 -0.189 0.002 0.000 0.070 C9 C14 #14 H143 1 1 5 0 111.046 0.497 0.014 0.004 0.227 H143 C14 #14 C9 5 1 1 0 111.046 0.497 0.003 0.000 0.070 H141 C14 #14 H142 5 1 5 0 108.588 -0.248 0.001 0.000 0.115 H142 C14 #14 H141 5 1 5 0 108.588 -0.248 0.002 0.000 0.115 H141 C14 #14 H143 5 1 5 0 108.760 -0.076 0.001 0.000 0.115 H143 C14 #14 H141 5 1 5 0 108.760 -0.076 0.003 0.000 0.115 H142 C14 #14 H143 5 1 5 0 106.606 -2.230 0.002 -0.002 0.115 H143 C14 #14 H142 5 1 5 0 106.606 -2.230 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1273 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O12 S1 N6 C2 #6 7 17 10 1 71.189 0.000 0.000 O12 S1 C2 N6 #5 7 17 1 10 -68.005 0.000 0.000 N6 S1 C2 O12 #3 10 17 1 7 63.947 0.000 0.000 S1 N6 C5 C7 #10 17 10 1 3 -12.053 -0.064 -0.020 S1 N6 C7 C5 #9 17 10 3 1 11.476 -0.058 -0.020 C5 N6 C7 S1 #1 1 10 3 17 -12.594 -0.070 -0.020 C2 C3 C4 H3 #16 1 2 2 5 2.320 0.002 0.013 C2 C3 H3 C4 #8 1 2 5 2 -2.109 0.001 0.013 C4 C3 H3 C2 #6 2 2 5 1 2.166 0.001 0.013 C3 C4 C5 H4 #17 2 2 1 5 0.501 0.000 0.013 C3 C4 H4 C5 #9 2 2 5 1 -0.461 0.000 0.013 C5 C4 H4 C3 #7 1 2 5 2 0.453 0.000 0.013 O8 C7 O13 N6 #5 6 3 7 10 2.182 0.014 0.130 O8 C7 N6 O13 #4 6 3 10 7 -2.148 0.013 0.130 O13 C7 N6 O8 #2 7 3 10 6 2.314 0.015 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1447 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N6 #5 C5 #9 C4 17 10 1 2 0 -49.137 0.024 0.000 0.000 0.300 S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.797 0.017 0.000 0.000 0.300 S1 N6 #5 C5 #9 H5 17 10 1 5 0 69.651 0.019 0.000 0.000 0.300 S1 N6 #5 C7 #10 O8 17 10 3 6 0 -168.716 0.230 0.000 6.000 0.000 S1 N6 #5 C7 #10 O13 17 10 3 7 0 13.882 0.345 0.000 6.000 0.000 S1 C2 #6 C3 #7 C4 17 1 2 2 0 19.802 -0.490 0.000 0.000 -0.650 S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.618 0.000 0.000 0.000 0.000 S1 C2 #6 C11 #13 H111 17 1 1 5 0 -63.872 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.874 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #13 H113 17 1 1 5 0 56.255 0.003 0.000 0.000 0.300 O8 C7 #10 N6 #5 C5 6 3 10 1 0 -2.592 0.012 0.000 6.000 0.000 O8 C9 #11 C10 #12 C5 6 1 1 1 0 60.918 0.831 -0.688 1.757 0.477 O8 C9 #11 C10 #12 H101 6 1 1 5 0 -177.936 0.002 -0.654 1.072 0.279 O8 C9 #11 C10 #12 H102 6 1 1 5 0 -58.596 0.284 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.082 0.000 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.424 0.280 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.573 0.304 -0.654 1.072 0.279 O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.307 2.314 0.000 4.743 0.000 O12 S1 #1 N6 #5 C7 7 17 10 3 0 122.414 3.380 0.000 4.743 0.000 O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.898 0.011 0.000 0.000 0.350 O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.122 0.033 0.000 0.000 0.350 O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.825 0.012 0.000 0.000 0.212 O13 C7 #10 O8 #2 C9 7 3 6 1 0 -169.463 0.177 0.682 7.184 -0.935 O13 C7 #10 N6 #5 C5 7 3 10 1 0 -179.994 0.000 -0.319 6.294 -0.147 N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.498 0.055 0.000 0.000 0.350 N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.482 0.091 0.000 0.000 0.350 N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.222 0.071 0.000 0.000 0.350 N6 C5 #9 C4 #8 C3 10 1 2 2 0 8.709 -0.617 0.000 0.000 -0.650 N6 C5 #9 C4 #8 H4 10 1 2 5 0 -171.850 0.000 0.000 0.000 0.000 N6 C5 #9 C10 #12 C9 10 1 1 1 0 -51.203 0.016 0.000 0.000 0.300 N6 C5 #9 C10 #12 H101 10 1 1 5 0 -172.417 0.017 0.000 0.000 0.427 N6 C5 #9 C10 #12 H102 10 1 1 5 0 68.164 0.019 0.000 0.000 0.427 N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.987 0.278 0.000 5.500 0.000 C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.790 3.818 0.000 4.743 0.000 C2 S1 #1 N6 #5 C7 1 17 10 3 0 -129.488 2.825 0.000 4.743 0.000 C2 C3 #7 C4 #8 C5 1 2 2 1 0 2.852 -0.373 -0.403 12.000 0.000 C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.580 0.043 0.000 12.000 0.000 C3 C2 #6 C11 #13 H111 2 1 1 5 0 61.266 -0.078 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H112 2 1 1 5 0 -58.988 -0.059 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.607 0.000 0.321 -0.411 0.144 C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.268 -0.506 -0.494 0.274 -0.630 C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.304 -0.692 0.501 -0.410 -0.535 C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.225 -0.457 -0.494 0.274 -0.630 C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.345 -0.583 0.501 -0.410 -0.535 C4 C5 #9 N6 #5 C7 2 1 10 3 0 145.442 0.618 0.000 0.000 1.000 C4 C5 #9 C10 #12 C9 2 1 1 1 0 -173.679 0.020 -0.295 0.438 0.584 C4 C5 #9 C10 #12 H101 2 1 1 5 0 65.107 -0.108 0.321 -0.411 0.144 C4 C5 #9 C10 #12 H102 2 1 1 5 0 -54.313 -0.014 0.321 -0.411 0.144 C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.798 0.000 0.000 12.000 0.000 C5 C10 #12 C9 #11 C14 1 1 1 1 0 179.913 0.000 0.103 0.681 0.332 C5 C10 #12 C9 #11 H9 1 1 1 5 0 -58.510 0.029 0.639 -0.630 0.264 C7 O8 #2 C9 #11 C10 3 6 1 1 0 -43.608 -0.416 -0.547 0.000 0.320 C7 O8 #2 C9 #11 C14 3 6 1 1 0 -164.928 0.038 -0.547 0.000 0.320 C7 O8 #2 C9 #11 H9 3 6 1 5 0 77.887 0.284 0.572 0.000 -0.304 C7 N6 #5 C5 #9 C10 3 10 1 1 0 23.782 -0.245 -1.027 0.694 0.948 C7 N6 #5 C5 #9 H5 3 10 1 5 0 -95.770 0.419 -2.099 1.363 0.021 C9 C10 #12 C5 #9 H5 1 1 1 5 0 67.241 -0.083 0.639 -0.630 0.264 C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.291 0.089 0.075 0.000 0.358 C10 C9 #11 C14 #14 H141 1 1 1 5 0 60.768 -0.004 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.573 0.000 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.577 -0.001 0.639 -0.630 0.264 C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.355 0.122 0.075 0.000 0.358 C14 C9 #11 C10 #12 H101 1 1 1 5 0 -58.940 0.022 0.639 -0.630 0.264 C14 C9 #11 C10 #12 H102 1 1 1 5 0 60.400 0.001 0.639 -0.630 0.264 H2 C2 #6 C3 #7 H3 5 1 2 5 0 -42.075 -0.515 -0.523 -0.228 0.208 H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.588 0.000 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H112 5 1 1 5 0 61.158 -0.853 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.461 -0.790 0.284 -1.386 0.314 H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.770 0.002 0.000 12.000 0.000 H4 C4 #8 C5 #9 H5 5 2 1 5 0 70.138 -0.538 -0.523 -0.228 0.208 H5 C5 #9 C10 #12 H101 5 1 1 5 0 -53.973 -0.673 0.284 -1.386 0.314 H5 C5 #9 C10 #12 H102 5 1 1 5 0 -173.393 -0.008 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H101 5 1 1 5 0 62.637 -0.884 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H102 5 1 1 5 0 -178.023 -0.001 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.359 -0.879 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.300 -0.786 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.297 -0.003 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.5043 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -37.721 20.255 49.004 -28.749 -55.118 -2.858 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O8 #2 S1 #1 3.853 -0.117 0.183 -0.301 -9.865 3.978 0.122 O13 #4 S1 #1 2.843 3.148 5.159 -2.012 -17.642 3.959 0.118 O13 #4 O12 #3 4.007 -0.049 0.013 -0.062 23.328 3.493 0.076 C2 #6 O13 #4 4.094 -0.053 0.021 -0.074 -15.151 3.747 0.067 C3 #7 O12 #3 3.222 0.212 0.645 -0.432 10.968 3.916 0.061 C3 #7 N6 #5 2.836 2.428 3.795 -1.367 10.275 4.055 0.068 C4 #8 S1 #1 3.078 3.020 5.109 -2.089 -8.249 4.225 0.135 C4 #8 O8 #2 4.160 -0.057 0.031 -0.087 9.775 3.936 0.063 C4 #8 O12 #3 3.356 0.073 0.405 -0.332 14.051 3.916 0.061 C5 #9 O8 #2 2.819 1.106 2.000 -0.894 -16.363 3.771 0.068 C5 #9 O12 #3 3.081 0.236 0.711 -0.475 -17.434 3.747 0.067 C5 #9 O13 #4 3.644 -0.065 0.095 -0.160 -16.844 3.747 0.067 C5 #9 C2 #6 3.100 0.527 1.167 -0.640 11.496 3.938 0.068 C7 #10 O12 #3 3.622 -0.061 0.111 -0.172 -26.451 3.776 0.066 C7 #10 C2 #6 3.723 -0.055 0.148 -0.203 17.080 3.961 0.068 C7 #10 C3 #7 4.113 -0.067 0.063 -0.130 -17.930 4.095 0.067 C7 #10 C4 #8 3.695 -0.020 0.241 -0.261 -14.949 4.095 0.067 C9 #11 S1 #1 4.404 -0.113 0.054 -0.167 7.505 4.111 0.131 C9 #11 O13 #4 3.546 -0.057 0.133 -0.191 -11.054 3.747 0.067 C9 #11 N6 #5 2.757 2.305 3.647 -1.342 -10.261 3.914 0.070 C9 #11 C4 #8 3.782 -0.047 0.170 -0.216 -5.245 4.075 0.067 C10 #12 S1 #1 4.040 -0.130 0.164 -0.294 0.000 4.111 0.131 C10 #12 O13 #4 4.042 -0.056 0.025 -0.081 0.000 3.747 0.067 C10 #12 C2 #6 4.317 -0.054 0.021 -0.074 0.000 3.938 0.068 C10 #12 C3 #7 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067 C10 #12 C7 #10 2.833 1.890 3.073 -1.183 0.000 3.961 0.068 C11 #13 O12 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067 C11 #13 O13 #4 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067 C11 #13 N6 #5 3.235 0.222 0.703 -0.482 0.000 3.914 0.070 C11 #13 C4 #8 3.478 0.092 0.465 -0.373 0.000 4.075 0.067 C11 #13 C5 #9 3.943 -0.068 0.067 -0.135 0.000 3.938 0.068 C11 #13 C7 #10 3.922 -0.068 0.077 -0.145 0.000 3.961 0.068 C14 #14 N6 #5 4.192 -0.060 0.029 -0.089 0.000 3.914 0.070 C14 #14 C5 #9 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068 C14 #14 C7 #10 3.679 -0.048 0.171 -0.219 0.000 3.961 0.068 H2 #15 O12 #3 2.773 0.066 0.282 -0.216 0.000 3.280 0.036 H2 #15 N6 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030 H2 #15 C4 #8 3.294 0.017 0.140 -0.123 0.000 3.793 0.025 H3 #16 S1 #1 3.767 -0.047 0.061 -0.107 3.518 3.841 0.047 H3 #16 C5 #9 3.515 -0.028 0.038 -0.065 4.593 3.599 0.028 H3 #16 C11 #13 2.984 0.083 0.272 -0.190 0.000 3.599 0.028 H3 #16 H2 #15 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H4 #17 S1 #1 4.142 -0.040 0.018 -0.058 4.271 3.841 0.047 H4 #17 N6 #5 3.427 -0.028 0.049 -0.077 -4.439 3.563 0.030 H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.491 3.599 0.028 H4 #17 C10 #12 2.727 0.382 0.721 -0.339 0.000 3.599 0.028 H4 #17 H3 #16 2.383 0.121 0.301 -0.180 2.303 2.970 0.022 H5 #18 S1 #1 3.013 0.388 0.845 -0.457 0.000 3.841 0.047 H5 #18 O8 #2 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035 H5 #18 O12 #3 2.846 0.026 0.208 -0.182 0.000 3.280 0.036 H5 #18 C2 #6 3.702 -0.027 0.020 -0.047 0.000 3.599 0.028 H5 #18 C3 #7 3.174 0.059 0.215 -0.157 0.000 3.793 0.025 H5 #18 C7 #10 3.033 0.069 0.247 -0.177 0.000 3.633 0.027 H5 #18 C9 #11 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H5 #18 H4 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H9 #19 N6 #5 3.055 0.035 0.197 -0.162 0.000 3.563 0.030 H9 #19 C5 #9 2.671 0.501 0.888 -0.387 0.000 3.599 0.028 H9 #19 C7 #10 2.849 0.226 0.492 -0.266 0.000 3.633 0.027 H9 #19 H5 #18 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H101 #20 O8 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H101 #20 N6 #5 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030 H101 #20 C4 #8 2.775 0.525 0.896 -0.371 0.000 3.793 0.025 H101 #20 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027 H101 #20 C14 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H101 #20 H4 #17 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H101 #20 H5 #18 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H101 #20 H9 #19 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H102 #21 S1 #1 4.316 -0.034 0.010 -0.044 0.000 3.841 0.047 H102 #21 O8 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035 H102 #21 N6 #5 2.778 0.268 0.567 -0.299 0.000 3.563 0.030 H102 #21 C3 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H102 #21 C4 #8 2.676 0.799 1.267 -0.468 0.000 3.793 0.025 H102 #21 C7 #10 3.041 0.065 0.240 -0.175 0.000 3.633 0.027 H102 #21 C14 #14 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H102 #21 H4 #17 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022 H102 #21 H5 #18 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H102 #21 H9 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H111 #22 S1 #1 3.016 0.383 0.837 -0.454 0.000 3.841 0.047 H111 #22 O13 #4 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036 H111 #22 N6 #5 2.910 0.121 0.342 -0.222 0.000 3.563 0.030 H111 #22 C3 #7 2.801 0.467 0.816 -0.350 0.000 3.793 0.025 H111 #22 C4 #8 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H111 #22 C5 #9 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028 H111 #22 C7 #10 3.343 -0.016 0.078 -0.094 0.000 3.633 0.027 H111 #22 H2 #15 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H112 #23 S1 #1 3.757 -0.047 0.063 -0.109 0.000 3.841 0.047 H112 #23 C3 #7 2.766 0.544 0.923 -0.379 0.000 3.793 0.025 H112 #23 C4 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H112 #23 H2 #15 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H112 #23 H3 #16 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022 H113 #24 S1 #1 2.933 0.579 1.122 -0.544 0.000 3.841 0.047 H113 #24 N6 #5 3.711 -0.028 0.018 -0.046 0.000 3.563 0.030 H113 #24 C3 #7 3.466 -0.012 0.076 -0.089 0.000 3.793 0.025 H113 #24 H2 #15 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H141 #25 O8 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035 H141 #25 C10 #12 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H141 #25 H9 #19 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H141 #25 H101 #20 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H141 #25 H102 #21 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022 H142 #26 O8 #2 2.631 0.252 0.575 -0.323 0.000 3.325 0.035 H142 #26 C10 #12 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H142 #26 H9 #19 2.469 0.060 0.203 -0.143 0.000 2.970 0.022 H143 #27 O8 #2 2.650 0.223 0.531 -0.308 0.000 3.325 0.035 H143 #27 C7 #10 3.872 -0.024 0.012 -0.036 0.000 3.633 0.027 H143 #27 C10 #12 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H143 #27 H9 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H143 #27 H101 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H143 #27 H102 #21 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIZJAW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19 CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20 C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1 C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354 CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049 C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081 C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081 C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000 CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000 C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000 C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.48409 Bond Stretching 2.09548 Angle Bending 7.83023 Out-of-Plane Bending 0.00000 Stretch-Bend -2.26260 Bond Torsion Rotatable Bonds 0.24559 Ring Bonds 4.00766 Total Torsion 4.25326 Nonbonded vdW Repulsion 45.70113 vdW Attraction -46.28071 Net vdW -0.57958 Electrostatic -3.85269 RMS gradient = 1.23E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288 SI1 #1 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288 SI1 #1 C11 #9 19 1 0 1.845 1.830 0.015 0.044 2.866 SI1 #1 C12 #10 19 1 0 1.836 1.830 0.006 0.006 2.866 SI3 #2 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288 SI3 #2 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288 SI3 #2 C31 #14 19 1 0 1.845 1.830 0.015 0.044 2.866 SI3 #2 C32 #15 19 1 0 1.836 1.830 0.006 0.006 2.866 SI20 #3 C2 #7 19 20 0 1.918 1.900 0.018 0.050 2.288 SI20 #3 C21 #11 19 1 0 1.871 1.830 0.041 0.316 2.866 SI20 #3 C22 #12 19 1 0 1.865 1.830 0.035 0.236 2.866 SI20 #3 C23 #13 19 1 0 1.871 1.830 0.041 0.317 2.866 SI40 #4 C4 #8 19 20 0 1.918 1.900 0.018 0.050 2.288 SI40 #4 C41 #16 19 1 0 1.865 1.830 0.035 0.236 2.866 SI40 #4 C42 #17 19 1 0 1.871 1.830 0.041 0.317 2.866 SI40 #4 C43 #18 19 1 0 1.871 1.830 0.041 0.317 2.866 CL2 #5 C2 #7 12 20 0 1.769 1.751 0.018 0.063 2.859 CL4 #6 C4 #8 12 20 0 1.769 1.751 0.018 0.063 2.859 C11 #9 H1 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #10 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #10 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #10 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C21 #11 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C21 #11 H8 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C21 #11 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #12 H10 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C22 #12 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C22 #12 H12 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766 C23 #13 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C23 #13 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C23 #13 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C31 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #14 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #14 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 C32 #15 H19 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #15 H21 #39 1 5 0 1.093 1.093 0.000 0.000 4.766 C41 #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766 C41 #16 H23 #41 1 5 0 1.092 1.093 -0.001 0.000 4.766 C41 #16 H24 #42 1 5 0 1.092 1.093 -0.001 0.000 4.766 C42 #17 H25 #43 1 5 0 1.094 1.093 0.001 0.000 4.766 C42 #17 H26 #44 1 5 0 1.094 1.093 0.001 0.001 4.766 C42 #17 H27 #45 1 5 0 1.094 1.093 0.001 0.000 4.766 C43 #18 H28 #46 1 5 0 1.094 1.093 0.001 0.001 4.766 C43 #18 H29 #47 1 5 0 1.094 1.093 0.001 0.000 4.766 C43 #18 H30 #48 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.0955 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 SI1 #1 C4 20 19 20 4 90.909 89.931 0.978 0.017 0.802 C2 SI1 #1 C11 20 19 1 0 112.071 108.828 3.243 0.148 0.656 C2 SI1 #1 C12 20 19 1 0 115.285 108.828 6.457 0.572 0.656 C4 SI1 #1 C11 20 19 1 0 112.071 108.828 3.243 0.148 0.656 C4 SI1 #1 C12 20 19 1 0 115.288 108.828 6.460 0.573 0.656 C11 SI1 #1 C12 1 19 1 0 110.099 113.339 -3.240 0.145 0.616 C2 SI3 #2 C4 20 19 20 4 90.910 89.931 0.979 0.017 0.802 C2 SI3 #2 C31 20 19 1 0 112.074 108.828 3.246 0.148 0.656 C2 SI3 #2 C32 20 19 1 0 115.283 108.828 6.455 0.572 0.656 C4 SI3 #2 C31 20 19 1 0 112.073 108.828 3.245 0.148 0.656 C4 SI3 #2 C32 20 19 1 0 115.283 108.828 6.455 0.572 0.656 C31 SI3 #2 C32 1 19 1 0 110.100 113.339 -3.239 0.145 0.616 C2 SI20 #3 C21 20 19 1 0 108.881 108.828 0.053 0.000 0.656 C2 SI20 #3 C22 20 19 1 0 111.871 108.828 3.043 0.130 0.656 C2 SI20 #3 C23 20 19 1 0 108.881 108.828 0.053 0.000 0.656 C21 SI20 #3 C22 1 19 1 0 108.454 113.339 -4.885 0.333 0.616 C21 SI20 #3 C23 1 19 1 0 110.299 113.339 -3.040 0.127 0.616 C22 SI20 #3 C23 1 19 1 0 108.452 113.339 -4.887 0.333 0.616 C4 SI40 #4 C41 20 19 1 0 111.870 108.828 3.042 0.130 0.656 C4 SI40 #4 C42 20 19 1 0 108.881 108.828 0.053 0.000 0.656 C4 SI40 #4 C43 20 19 1 0 108.879 108.828 0.051 0.000 0.656 C41 SI40 #4 C42 1 19 1 0 108.455 113.339 -4.884 0.333 0.616 C41 SI40 #4 C43 1 19 1 0 108.455 113.339 -4.884 0.333 0.616 C42 SI40 #4 C43 1 19 1 0 110.299 113.339 -3.040 0.127 0.616 SI1 C2 #7 SI3 19 20 19 4 87.103 88.477 -1.374 0.038 0.921 SI1 C2 #7 SI20 19 20 19 0 125.233 122.298 2.935 0.105 0.567 SI1 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973 SI3 C2 #7 SI20 19 20 19 0 125.232 122.298 2.934 0.105 0.567 SI3 C2 #7 CL2 19 20 12 0 106.894 105.821 1.073 0.024 0.973 SI20 C2 #7 CL2 19 20 12 0 103.613 105.821 -2.208 0.106 0.973 SI1 C4 #8 SI3 19 20 19 4 87.104 88.477 -1.373 0.038 0.921 SI1 C4 #8 SI40 19 20 19 0 125.233 122.298 2.935 0.105 0.567 SI1 C4 #8 CL4 19 20 12 0 106.891 105.821 1.070 0.024 0.973 SI3 C4 #8 SI40 19 20 19 0 125.235 122.298 2.937 0.105 0.567 SI3 C4 #8 CL4 19 20 12 0 106.894 105.821 1.073 0.024 0.973 SI40 C4 #8 CL4 19 20 12 0 103.612 105.821 -2.209 0.106 0.973 SI1 C11 #9 H1 19 1 5 0 110.927 113.195 -2.268 0.052 0.450 SI1 C11 #9 H2 19 1 5 0 110.924 113.195 -2.271 0.052 0.450 SI1 C11 #9 H3 19 1 5 0 112.743 113.195 -0.452 0.002 0.450 H1 C11 #9 H2 5 1 5 0 106.833 108.836 -2.003 0.046 0.516 H1 C11 #9 H3 5 1 5 0 107.574 108.836 -1.262 0.018 0.516 H2 C11 #9 H3 5 1 5 0 107.577 108.836 -1.259 0.018 0.516 SI1 C12 #10 H4 19 1 5 0 110.849 113.195 -2.346 0.055 0.450 SI1 C12 #10 H5 19 1 5 0 110.851 113.195 -2.344 0.055 0.450 SI1 C12 #10 H6 19 1 5 0 113.740 113.195 0.545 0.003 0.450 H4 C12 #10 H5 5 1 5 0 107.088 108.836 -1.748 0.035 0.516 H4 C12 #10 H6 5 1 5 0 106.993 108.836 -1.843 0.039 0.516 H5 C12 #10 H6 5 1 5 0 106.993 108.836 -1.843 0.039 0.516 SI20 C21 #11 H7 19 1 5 0 110.427 113.195 -2.768 0.077 0.450 SI20 C21 #11 H8 19 1 5 0 111.511 113.195 -1.684 0.028 0.450 SI20 C21 #11 H9 19 1 5 0 110.934 113.195 -2.261 0.051 0.450 H7 C21 #11 H8 5 1 5 0 107.749 108.836 -1.087 0.013 0.516 H7 C21 #11 H9 5 1 5 0 107.904 108.836 -0.932 0.010 0.516 H8 C21 #11 H9 5 1 5 0 108.177 108.836 -0.659 0.005 0.516 SI20 C22 #12 H10 19 1 5 0 111.898 113.195 -1.297 0.017 0.450 SI20 C22 #12 H11 19 1 5 0 109.957 113.195 -3.238 0.106 0.450 SI20 C22 #12 H12 19 1 5 0 111.895 113.195 -1.300 0.017 0.450 H10 C22 #12 H11 5 1 5 0 107.197 108.836 -1.639 0.031 0.516 H10 C22 #12 H12 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H11 C22 #12 H12 5 1 5 0 107.196 108.836 -1.640 0.031 0.516 SI20 C23 #13 H13 19 1 5 0 110.427 113.195 -2.768 0.077 0.450 SI20 C23 #13 H14 19 1 5 0 110.934 113.195 -2.261 0.051 0.450 SI20 C23 #13 H15 19 1 5 0 111.509 113.195 -1.686 0.028 0.450 H13 C23 #13 H14 5 1 5 0 107.908 108.836 -0.928 0.010 0.516 H13 C23 #13 H15 5 1 5 0 107.747 108.836 -1.089 0.014 0.516 H14 C23 #13 H15 5 1 5 0 108.179 108.836 -0.657 0.005 0.516 SI3 C31 #14 H16 19 1 5 0 110.928 113.195 -2.267 0.052 0.450 SI3 C31 #14 H17 19 1 5 0 110.926 113.195 -2.269 0.052 0.450 SI3 C31 #14 H18 19 1 5 0 112.742 113.195 -0.453 0.002 0.450 H16 C31 #14 H17 5 1 5 0 106.833 108.836 -2.003 0.046 0.516 H16 C31 #14 H18 5 1 5 0 107.574 108.836 -1.262 0.018 0.516 H17 C31 #14 H18 5 1 5 0 107.574 108.836 -1.262 0.018 0.516 SI3 C32 #15 H19 19 1 5 0 110.848 113.195 -2.347 0.055 0.450 SI3 C32 #15 H20 19 1 5 0 110.848 113.195 -2.347 0.055 0.450 SI3 C32 #15 H21 19 1 5 0 113.745 113.195 0.550 0.003 0.450 H19 C32 #15 H20 5 1 5 0 107.087 108.836 -1.749 0.035 0.516 H19 C32 #15 H21 5 1 5 0 106.992 108.836 -1.844 0.039 0.516 H20 C32 #15 H21 5 1 5 0 106.994 108.836 -1.842 0.039 0.516 SI40 C41 #16 H22 19 1 5 0 109.957 113.195 -3.238 0.106 0.450 SI40 C41 #16 H23 19 1 5 0 111.896 113.195 -1.299 0.017 0.450 SI40 C41 #16 H24 19 1 5 0 111.899 113.195 -1.296 0.017 0.450 H22 C41 #16 H23 5 1 5 0 107.197 108.836 -1.639 0.031 0.516 H22 C41 #16 H24 5 1 5 0 107.197 108.836 -1.639 0.031 0.516 H23 C41 #16 H24 5 1 5 0 108.473 108.836 -0.363 0.001 0.516 SI40 C42 #17 H25 19 1 5 0 111.510 113.195 -1.685 0.028 0.450 SI40 C42 #17 H26 19 1 5 0 110.424 113.195 -2.771 0.077 0.450 SI40 C42 #17 H27 19 1 5 0 110.934 113.195 -2.261 0.051 0.450 H25 C42 #17 H26 5 1 5 0 107.751 108.836 -1.085 0.013 0.516 H25 C42 #17 H27 5 1 5 0 108.182 108.836 -0.654 0.005 0.516 H26 C42 #17 H27 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 SI40 C43 #18 H28 19 1 5 0 110.426 113.195 -2.769 0.077 0.450 SI40 C43 #18 H29 19 1 5 0 111.512 113.195 -1.683 0.028 0.450 SI40 C43 #18 H30 19 1 5 0 110.935 113.195 -2.260 0.051 0.450 H28 C43 #18 H29 5 1 5 0 107.747 108.836 -1.089 0.014 0.516 H28 C43 #18 H30 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H29 C43 #18 H30 5 1 5 0 108.181 108.836 -0.655 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8302 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 SI1 #1 C4 20 19 20 4 90.909 0.978 0.004 0.003 0.300 C4 SI1 #1 C2 20 19 20 4 90.909 0.978 0.004 0.003 0.300 C2 SI1 #1 C11 20 19 1 0 112.071 3.243 0.004 0.010 0.300 C11 SI1 #1 C2 1 19 20 0 112.071 3.243 0.015 0.036 0.300 C2 SI1 #1 C12 20 19 1 0 115.285 6.457 0.004 0.020 0.300 C12 SI1 #1 C2 1 19 20 0 115.285 6.457 0.006 0.027 0.300 C4 SI1 #1 C11 20 19 1 0 112.071 3.243 0.004 0.010 0.300 C11 SI1 #1 C4 1 19 20 0 112.071 3.243 0.015 0.036 0.300 C4 SI1 #1 C12 20 19 1 0 115.288 6.460 0.004 0.020 0.300 C12 SI1 #1 C4 1 19 20 0 115.288 6.460 0.006 0.027 0.300 C11 SI1 #1 C12 1 19 1 0 110.099 -3.240 0.015 -0.036 0.300 C12 SI1 #1 C11 1 19 1 0 110.099 -3.240 0.006 -0.014 0.300 C2 SI3 #2 C4 20 19 20 4 90.910 0.979 0.004 0.003 0.300 C4 SI3 #2 C2 20 19 20 4 90.910 0.979 0.004 0.003 0.300 C2 SI3 #2 C31 20 19 1 0 112.074 3.246 0.004 0.010 0.300 C31 SI3 #2 C2 1 19 20 0 112.074 3.246 0.015 0.036 0.300 C2 SI3 #2 C32 20 19 1 0 115.283 6.455 0.004 0.020 0.300 C32 SI3 #2 C2 1 19 20 0 115.283 6.455 0.006 0.027 0.300 C4 SI3 #2 C31 20 19 1 0 112.073 3.245 0.004 0.010 0.300 C31 SI3 #2 C4 1 19 20 0 112.073 3.245 0.015 0.036 0.300 C4 SI3 #2 C32 20 19 1 0 115.283 6.455 0.004 0.020 0.300 C32 SI3 #2 C4 1 19 20 0 115.283 6.455 0.006 0.027 0.300 C31 SI3 #2 C32 1 19 1 0 110.100 -3.239 0.015 -0.036 0.300 C32 SI3 #2 C31 1 19 1 0 110.100 -3.239 0.006 -0.014 0.300 C2 SI20 #3 C21 20 19 1 0 108.881 0.053 0.018 0.001 0.300 C21 SI20 #3 C2 1 19 20 0 108.881 0.053 0.041 0.002 0.300 C2 SI20 #3 C22 20 19 1 0 111.871 3.043 0.018 0.041 0.300 C22 SI20 #3 C2 1 19 20 0 111.871 3.043 0.035 0.080 0.300 C2 SI20 #3 C23 20 19 1 0 108.881 0.053 0.018 0.001 0.300 C23 SI20 #3 C2 1 19 20 0 108.881 0.053 0.041 0.002 0.300 C21 SI20 #3 C22 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300 C22 SI20 #3 C21 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300 C21 SI20 #3 C23 1 19 1 0 110.299 -3.040 0.041 -0.093 0.300 C23 SI20 #3 C21 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300 C22 SI20 #3 C23 1 19 1 0 108.452 -4.887 0.035 -0.129 0.300 C23 SI20 #3 C22 1 19 1 0 108.452 -4.887 0.041 -0.150 0.300 C4 SI40 #4 C41 20 19 1 0 111.870 3.042 0.018 0.041 0.300 C41 SI40 #4 C4 1 19 20 0 111.870 3.042 0.035 0.080 0.300 C4 SI40 #4 C42 20 19 1 0 108.881 0.053 0.018 0.001 0.300 C42 SI40 #4 C4 1 19 20 0 108.881 0.053 0.041 0.002 0.300 C4 SI40 #4 C43 20 19 1 0 108.879 0.051 0.018 0.001 0.300 C43 SI40 #4 C4 1 19 20 0 108.879 0.051 0.041 0.002 0.300 C41 SI40 #4 C42 1 19 1 0 108.455 -4.884 0.035 -0.129 0.300 C42 SI40 #4 C41 1 19 1 0 108.455 -4.884 0.041 -0.150 0.300 C41 SI40 #4 C43 1 19 1 0 108.455 -4.884 0.035 -0.129 0.300 C43 SI40 #4 C41 1 19 1 0 108.455 -4.884 0.041 -0.150 0.300 C42 SI40 #4 C43 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300 C43 SI40 #4 C42 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300 SI1 C2 #7 SI3 19 20 19 4 87.103 -1.374 0.004 -0.007 0.500 SI3 C2 #7 SI1 19 20 19 4 87.103 -1.374 0.004 -0.007 0.500 SI1 C2 #7 SI20 19 20 19 0 125.233 2.935 0.004 0.015 0.500 SI20 C2 #7 SI1 19 20 19 0 125.233 2.935 0.018 0.065 0.500 SI1 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500 CL2 C2 #7 SI1 12 20 19 0 106.893 1.072 0.018 0.024 0.500 SI3 C2 #7 SI20 19 20 19 0 125.232 2.934 0.004 0.015 0.500 SI20 C2 #7 SI3 19 20 19 0 125.232 2.934 0.018 0.065 0.500 SI3 C2 #7 CL2 19 20 12 0 106.894 1.073 0.004 0.006 0.500 CL2 C2 #7 SI3 12 20 19 0 106.894 1.073 0.018 0.024 0.500 SI20 C2 #7 CL2 19 20 12 0 103.613 -2.208 0.018 -0.049 0.500 CL2 C2 #7 SI20 12 20 19 0 103.613 -2.208 0.018 -0.049 0.500 SI1 C4 #8 SI3 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500 SI3 C4 #8 SI1 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500 SI1 C4 #8 SI40 19 20 19 0 125.233 2.935 0.004 0.015 0.500 SI40 C4 #8 SI1 19 20 19 0 125.233 2.935 0.018 0.065 0.500 SI1 C4 #8 CL4 19 20 12 0 106.891 1.070 0.004 0.006 0.500 CL4 C4 #8 SI1 12 20 19 0 106.891 1.070 0.018 0.024 0.500 SI3 C4 #8 SI40 19 20 19 0 125.235 2.937 0.004 0.015 0.500 SI40 C4 #8 SI3 19 20 19 0 125.235 2.937 0.018 0.065 0.500 SI3 C4 #8 CL4 19 20 12 0 106.894 1.073 0.004 0.006 0.500 CL4 C4 #8 SI3 12 20 19 0 106.894 1.073 0.018 0.024 0.500 SI40 C4 #8 CL4 19 20 12 0 103.612 -2.209 0.018 -0.049 0.500 CL4 C4 #8 SI40 12 20 19 0 103.612 -2.209 0.018 -0.050 0.500 SI1 C11 #9 H1 19 1 5 0 110.927 -2.268 0.015 -0.030 0.350 H1 C11 #9 SI1 5 1 19 0 110.927 -2.268 0.002 0.000 0.050 SI1 C11 #9 H2 19 1 5 0 110.924 -2.271 0.015 -0.030 0.350 H2 C11 #9 SI1 5 1 19 0 110.924 -2.271 0.002 0.000 0.050 SI1 C11 #9 H3 19 1 5 0 112.743 -0.452 0.015 -0.006 0.350 H3 C11 #9 SI1 5 1 19 0 112.743 -0.452 0.000 0.000 0.050 H1 C11 #9 H2 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115 H2 C11 #9 H1 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115 H1 C11 #9 H3 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115 H3 C11 #9 H1 5 1 5 0 107.574 -1.262 0.000 0.000 0.115 H2 C11 #9 H3 5 1 5 0 107.577 -1.259 0.002 -0.001 0.115 H3 C11 #9 H2 5 1 5 0 107.577 -1.259 0.000 0.000 0.115 SI1 C12 #10 H4 19 1 5 0 110.849 -2.346 0.006 -0.011 0.350 H4 C12 #10 SI1 5 1 19 0 110.849 -2.346 0.002 -0.001 0.050 SI1 C12 #10 H5 19 1 5 0 110.851 -2.344 0.006 -0.011 0.350 H5 C12 #10 SI1 5 1 19 0 110.851 -2.344 0.002 -0.001 0.050 SI1 C12 #10 H6 19 1 5 0 113.740 0.545 0.006 0.003 0.350 H6 C12 #10 SI1 5 1 19 0 113.740 0.545 0.001 0.000 0.050 H4 C12 #10 H5 5 1 5 0 107.088 -1.748 0.002 -0.001 0.115 H5 C12 #10 H4 5 1 5 0 107.088 -1.748 0.002 -0.001 0.115 H4 C12 #10 H6 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115 H6 C12 #10 H4 5 1 5 0 106.993 -1.843 0.001 0.000 0.115 H5 C12 #10 H6 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115 H6 C12 #10 H5 5 1 5 0 106.993 -1.843 0.001 0.000 0.115 SI20 C21 #11 H7 19 1 5 0 110.427 -2.768 0.041 -0.099 0.350 H7 C21 #11 SI20 5 1 19 0 110.427 -2.768 0.001 0.000 0.050 SI20 C21 #11 H8 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350 H8 C21 #11 SI20 5 1 19 0 111.511 -1.684 0.001 0.000 0.050 SI20 C21 #11 H9 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350 H9 C21 #11 SI20 5 1 19 0 110.934 -2.261 0.001 0.000 0.050 H7 C21 #11 H8 5 1 5 0 107.749 -1.087 0.001 0.000 0.115 H8 C21 #11 H7 5 1 5 0 107.749 -1.087 0.001 0.000 0.115 H7 C21 #11 H9 5 1 5 0 107.904 -0.932 0.001 0.000 0.115 H9 C21 #11 H7 5 1 5 0 107.904 -0.932 0.001 0.000 0.115 H8 C21 #11 H9 5 1 5 0 108.177 -0.659 0.001 0.000 0.115 H9 C21 #11 H8 5 1 5 0 108.177 -0.659 0.001 0.000 0.115 SI20 C22 #12 H10 19 1 5 0 111.898 -1.297 0.035 -0.040 0.350 H10 C22 #12 SI20 5 1 19 0 111.898 -1.297 -0.001 0.000 0.050 SI20 C22 #12 H11 19 1 5 0 109.957 -3.238 0.035 -0.100 0.350 H11 C22 #12 SI20 5 1 19 0 109.957 -3.238 0.002 -0.001 0.050 SI20 C22 #12 H12 19 1 5 0 111.895 -1.300 0.035 -0.040 0.350 H12 C22 #12 SI20 5 1 19 0 111.895 -1.300 -0.001 0.000 0.050 H10 C22 #12 H11 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115 H11 C22 #12 H10 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115 H10 C22 #12 H12 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115 H12 C22 #12 H10 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115 H11 C22 #12 H12 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115 H12 C22 #12 H11 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115 SI20 C23 #13 H13 19 1 5 0 110.427 -2.768 0.041 -0.099 0.350 H13 C23 #13 SI20 5 1 19 0 110.427 -2.768 0.001 0.000 0.050 SI20 C23 #13 H14 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350 H14 C23 #13 SI20 5 1 19 0 110.934 -2.261 0.001 0.000 0.050 SI20 C23 #13 H15 19 1 5 0 111.509 -1.686 0.041 -0.061 0.350 H15 C23 #13 SI20 5 1 19 0 111.509 -1.686 0.001 0.000 0.050 H13 C23 #13 H14 5 1 5 0 107.908 -0.928 0.001 0.000 0.115 H14 C23 #13 H13 5 1 5 0 107.908 -0.928 0.001 0.000 0.115 H13 C23 #13 H15 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 H15 C23 #13 H13 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 H14 C23 #13 H15 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 H15 C23 #13 H14 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 SI3 C31 #14 H16 19 1 5 0 110.928 -2.267 0.015 -0.030 0.350 H16 C31 #14 SI3 5 1 19 0 110.928 -2.267 0.002 0.000 0.050 SI3 C31 #14 H17 19 1 5 0 110.926 -2.269 0.015 -0.030 0.350 H17 C31 #14 SI3 5 1 19 0 110.926 -2.269 0.002 0.000 0.050 SI3 C31 #14 H18 19 1 5 0 112.742 -0.453 0.015 -0.006 0.350 H18 C31 #14 SI3 5 1 19 0 112.742 -0.453 0.000 0.000 0.050 H16 C31 #14 H17 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115 H17 C31 #14 H16 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115 H16 C31 #14 H18 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115 H18 C31 #14 H16 5 1 5 0 107.574 -1.262 0.000 0.000 0.115 H17 C31 #14 H18 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115 H18 C31 #14 H17 5 1 5 0 107.574 -1.262 0.000 0.000 0.115 SI3 C32 #15 H19 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350 H19 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050 SI3 C32 #15 H20 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350 H20 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050 SI3 C32 #15 H21 19 1 5 0 113.745 0.550 0.006 0.003 0.350 H21 C32 #15 SI3 5 1 19 0 113.745 0.550 0.000 0.000 0.050 H19 C32 #15 H20 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H20 C32 #15 H19 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H19 C32 #15 H21 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115 H21 C32 #15 H19 5 1 5 0 106.992 -1.844 0.000 0.000 0.115 H20 C32 #15 H21 5 1 5 0 106.994 -1.842 0.002 -0.001 0.115 H21 C32 #15 H20 5 1 5 0 106.994 -1.842 0.000 0.000 0.115 SI40 C41 #16 H22 19 1 5 0 109.957 -3.238 0.035 -0.100 0.350 H22 C41 #16 SI40 5 1 19 0 109.957 -3.238 0.002 -0.001 0.050 SI40 C41 #16 H23 19 1 5 0 111.896 -1.299 0.035 -0.040 0.350 H23 C41 #16 SI40 5 1 19 0 111.896 -1.299 -0.001 0.000 0.050 SI40 C41 #16 H24 19 1 5 0 111.899 -1.296 0.035 -0.040 0.350 H24 C41 #16 SI40 5 1 19 0 111.899 -1.296 -0.001 0.000 0.050 H22 C41 #16 H23 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115 H23 C41 #16 H22 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115 H22 C41 #16 H24 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115 H24 C41 #16 H22 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115 H23 C41 #16 H24 5 1 5 0 108.473 -0.363 -0.001 0.000 0.115 H24 C41 #16 H23 5 1 5 0 108.473 -0.363 -0.001 0.000 0.115 SI40 C42 #17 H25 19 1 5 0 111.510 -1.685 0.041 -0.060 0.350 H25 C42 #17 SI40 5 1 19 0 111.510 -1.685 0.001 0.000 0.050 SI40 C42 #17 H26 19 1 5 0 110.424 -2.771 0.041 -0.099 0.350 H26 C42 #17 SI40 5 1 19 0 110.424 -2.771 0.001 0.000 0.050 SI40 C42 #17 H27 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350 H27 C42 #17 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050 H25 C42 #17 H26 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H26 C42 #17 H25 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H25 C42 #17 H27 5 1 5 0 108.182 -0.654 0.001 0.000 0.115 H27 C42 #17 H25 5 1 5 0 108.182 -0.654 0.001 0.000 0.115 H26 C42 #17 H27 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H27 C42 #17 H26 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 SI40 C43 #18 H28 19 1 5 0 110.426 -2.769 0.041 -0.099 0.350 H28 C43 #18 SI40 5 1 19 0 110.426 -2.769 0.001 0.000 0.050 SI40 C43 #18 H29 19 1 5 0 111.512 -1.683 0.041 -0.060 0.350 H29 C43 #18 SI40 5 1 19 0 111.512 -1.683 0.001 0.000 0.050 SI40 C43 #18 H30 19 1 5 0 110.935 -2.260 0.041 -0.081 0.350 H30 C43 #18 SI40 5 1 19 0 110.935 -2.260 0.001 0.000 0.050 H28 C43 #18 H29 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 H29 C43 #18 H28 5 1 5 0 107.747 -1.089 0.001 0.000 0.115 H28 C43 #18 H30 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H30 C43 #18 H28 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H29 C43 #18 H30 5 1 5 0 108.181 -0.655 0.001 0.000 0.115 H30 C43 #18 H29 5 1 5 0 108.181 -0.655 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.2626 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C2 #7 SI3 #2 C4 19 20 19 20 4 15.005 0.153 0.000 0.000 0.179 SI1 C2 #7 SI3 #2 C31 19 20 19 1 0 -99.326 0.131 0.000 0.000 0.179 SI1 C2 #7 SI3 #2 C32 19 20 19 1 0 133.684 0.157 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C21 19 20 19 1 0 -62.338 0.001 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C22 19 20 19 1 0 57.516 0.001 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C23 19 20 19 1 0 177.366 0.001 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C2 19 20 19 20 4 -15.005 0.153 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C31 19 20 19 1 0 99.327 0.131 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C32 19 20 19 1 0 -133.684 0.157 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C41 19 20 19 1 0 -57.519 0.001 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C42 19 20 19 1 0 62.335 0.001 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C43 19 20 19 1 0 -177.371 0.001 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C4 19 20 19 20 4 -15.004 0.153 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C11 19 20 19 1 0 99.324 0.131 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C12 19 20 19 1 0 -133.689 0.157 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C21 19 20 19 1 0 -177.367 0.001 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C22 19 20 19 1 0 -57.514 0.001 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C23 19 20 19 1 0 62.337 0.001 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C2 19 20 19 20 4 15.005 0.153 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C11 19 20 19 1 0 -99.323 0.131 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C12 19 20 19 1 0 133.686 0.157 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C41 19 20 19 1 0 57.515 0.001 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C42 19 20 19 1 0 177.368 0.001 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C43 19 20 19 1 0 -62.337 0.001 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C4 19 20 19 20 0 -147.182 0.103 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C11 19 20 19 1 0 -32.854 0.076 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C12 19 20 19 1 0 94.133 0.109 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C4 19 20 19 20 0 147.184 0.103 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C31 19 20 19 1 0 32.853 0.076 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C32 19 20 19 1 0 -94.137 0.109 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C2 19 20 19 20 0 147.187 0.103 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C11 19 20 19 1 0 32.859 0.076 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C12 19 20 19 1 0 -94.132 0.109 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C2 19 20 19 20 0 -147.185 0.103 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C31 19 20 19 1 0 -32.854 0.076 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C32 19 20 19 1 0 94.136 0.109 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C4 12 20 19 20 0 91.778 0.098 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C11 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C12 12 20 19 1 0 -26.906 0.104 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C4 12 20 19 20 0 -91.776 0.098 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C31 12 20 19 1 0 153.893 0.071 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C32 12 20 19 1 0 26.903 0.104 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C21 12 20 19 1 0 60.147 0.000 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C22 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C23 12 20 19 1 0 -60.149 0.000 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C2 12 20 19 20 0 -91.777 0.098 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C11 12 20 19 1 0 153.895 0.071 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C12 12 20 19 1 0 26.904 0.104 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C2 12 20 19 20 0 91.774 0.098 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C31 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C32 12 20 19 1 0 -26.905 0.104 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C41 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C42 12 20 19 1 0 -60.146 0.000 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C43 12 20 19 1 0 60.149 0.000 0.000 0.000 0.179 C2 SI1 #1 C11 #9 H1 20 19 1 5 0 70.447 0.011 0.000 0.000 0.150 C2 SI1 #1 C11 #9 H2 20 19 1 5 0 -170.990 0.008 0.000 0.000 0.150 C2 SI1 #1 C11 #9 H3 20 19 1 5 0 -50.271 0.010 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H4 20 19 1 5 0 172.627 0.006 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H5 20 19 1 5 0 -68.588 0.007 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H6 20 19 1 5 0 52.020 0.006 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H16 20 19 1 5 0 170.987 0.008 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H17 20 19 1 5 0 -70.447 0.011 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H18 20 19 1 5 0 50.270 0.010 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H19 20 19 1 5 0 68.592 0.007 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H20 20 19 1 5 0 -172.626 0.006 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H21 20 19 1 5 0 -52.016 0.006 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H7 20 19 1 5 0 177.501 0.001 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H8 20 19 1 5 0 -62.733 0.001 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H9 20 19 1 5 0 57.917 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H10 20 19 1 5 0 60.991 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H11 20 19 1 5 0 -179.999 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H12 20 19 1 5 0 -60.991 0.000 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H13 20 19 1 5 0 -177.503 0.001 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H14 20 19 1 5 0 -57.913 0.000 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H15 20 19 1 5 0 62.736 0.001 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H1 20 19 1 5 0 170.985 0.008 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H2 20 19 1 5 0 -70.452 0.011 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H3 20 19 1 5 0 50.267 0.010 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H4 20 19 1 5 0 68.588 0.007 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H5 20 19 1 5 0 -172.627 0.006 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H6 20 19 1 5 0 -52.019 0.006 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H16 20 19 1 5 0 70.446 0.011 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H17 20 19 1 5 0 -170.988 0.008 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H18 20 19 1 5 0 -50.271 0.010 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H19 20 19 1 5 0 172.628 0.006 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H20 20 19 1 5 0 -68.590 0.007 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H21 20 19 1 5 0 52.020 0.006 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H22 20 19 1 5 0 -179.999 0.000 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H23 20 19 1 5 0 -60.989 0.000 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H24 20 19 1 5 0 60.990 0.000 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H25 20 19 1 5 0 62.736 0.001 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H26 20 19 1 5 0 -177.500 0.001 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H27 20 19 1 5 0 -57.918 0.000 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H28 20 19 1 5 0 177.501 0.001 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H29 20 19 1 5 0 -62.737 0.001 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H30 20 19 1 5 0 57.918 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H4 1 19 1 5 0 -59.394 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H5 1 19 1 5 0 59.391 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H6 1 19 1 5 0 179.999 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H1 1 19 1 5 0 -59.282 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H2 1 19 1 5 0 59.282 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H3 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H10 1 19 1 5 0 -178.905 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H11 1 19 1 5 0 -59.896 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H12 1 19 1 5 0 59.112 0.000 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H13 1 19 1 5 0 63.081 0.001 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H14 1 19 1 5 0 -177.330 0.001 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H15 1 19 1 5 0 -56.680 0.001 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H7 1 19 1 5 0 55.551 0.002 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H8 1 19 1 5 0 175.317 0.002 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H9 1 19 1 5 0 -64.033 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H13 1 19 1 5 0 -55.554 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H14 1 19 1 5 0 64.035 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H15 1 19 1 5 0 -175.315 0.002 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H7 1 19 1 5 0 -63.082 0.001 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H8 1 19 1 5 0 56.683 0.001 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H9 1 19 1 5 0 177.333 0.001 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H10 1 19 1 5 0 -59.110 0.000 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H11 1 19 1 5 0 59.900 0.000 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H12 1 19 1 5 0 178.907 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H19 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H20 1 19 1 5 0 59.391 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H21 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H16 1 19 1 5 0 -59.283 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H17 1 19 1 5 0 59.283 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H18 1 19 1 5 0 180.000 0.000 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H25 1 19 1 5 0 -175.315 0.002 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H26 1 19 1 5 0 -55.551 0.002 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H27 1 19 1 5 0 64.031 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H28 1 19 1 5 0 55.553 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H29 1 19 1 5 0 175.315 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H30 1 19 1 5 0 -64.030 0.002 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H22 1 19 1 5 0 59.898 0.000 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H23 1 19 1 5 0 178.907 0.000 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H24 1 19 1 5 0 -59.113 0.000 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H28 1 19 1 5 0 -63.084 0.001 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H29 1 19 1 5 0 56.678 0.001 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H30 1 19 1 5 0 177.333 0.001 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H22 1 19 1 5 0 -59.898 0.000 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H23 1 19 1 5 0 59.111 0.000 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H24 1 19 1 5 0 -178.909 0.000 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H25 1 19 1 5 0 -56.678 0.001 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H26 1 19 1 5 0 63.086 0.001 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H27 1 19 1 5 0 -177.333 0.001 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 4.2533 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.187 -0.580 45.701 -46.281 -3.853 0.246 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS SI40 #4 SI20 #3 6.138 -0.093 0.011 -0.104 6.744 4.835 0.251 CL2 #5 SI40 #4 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229 CL4 #6 SI20 #3 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229 CL4 #6 CL2 #5 3.520 0.277 1.740 -1.463 7.822 4.089 0.276 C2 #7 SI40 #4 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107 C2 #7 CL4 #6 3.561 0.010 0.605 -0.596 0.980 4.017 0.136 C4 #8 SI20 #3 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107 C4 #8 CL2 #5 3.561 0.010 0.605 -0.595 0.980 4.017 0.136 C11 #9 SI3 #2 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107 C11 #9 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C11 #9 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C11 #9 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C11 #9 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C12 #10 SI3 #2 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107 C12 #10 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C12 #10 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C12 #10 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C12 #10 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C21 #11 SI1 #1 4.014 -0.012 0.431 -0.444 -1.909 4.490 0.107 C21 #11 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C21 #11 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C21 #11 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C21 #11 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C22 #12 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C22 #12 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C22 #12 CL2 #5 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136 C22 #12 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C23 #13 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C23 #13 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107 C23 #13 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C31 #14 SI1 #1 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107 C31 #14 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C31 #14 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C31 #14 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C31 #14 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C31 #14 C11 #9 3.981 -0.067 0.059 -0.126 0.534 3.938 0.068 C31 #14 C22 #12 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C31 #14 C23 #13 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C32 #15 SI1 #1 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107 C32 #15 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C32 #15 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C32 #15 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C32 #15 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C32 #15 C23 #13 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C41 #16 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C41 #16 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C41 #16 CL4 #6 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136 C41 #16 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C41 #16 C31 #14 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C42 #17 SI1 #1 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107 C42 #17 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C42 #17 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C42 #17 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C42 #17 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C43 #18 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C43 #18 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107 C43 #18 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C43 #18 C31 #14 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C43 #18 C32 #15 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 H1 #19 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H1 #19 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H1 #19 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H1 #19 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H1 #19 C21 #11 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H1 #19 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #20 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H2 #20 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H2 #20 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H2 #20 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H2 #20 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #20 C42 #17 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H3 #21 SI3 #2 3.535 0.113 0.347 -0.235 0.000 4.290 0.033 H3 #21 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H3 #21 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H3 #21 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #21 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #21 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H3 #21 C31 #14 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H3 #21 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H4 #22 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H4 #22 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H4 #22 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #22 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H4 #22 C42 #17 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H4 #22 H2 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #23 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H5 #23 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H5 #23 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #23 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H5 #23 C21 #11 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H5 #23 H1 #19 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #24 SI3 #2 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033 H6 #24 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H6 #24 CL4 #6 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H6 #24 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H6 #24 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H7 #25 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H7 #25 C23 #13 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H8 #26 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H8 #26 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H8 #26 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H8 #26 C23 #13 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H9 #27 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H9 #27 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H9 #27 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H9 #27 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H9 #27 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H9 #27 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H9 #27 H1 #19 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H9 #27 H5 #23 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #28 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H10 #28 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H10 #28 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H10 #28 C23 #13 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H10 #28 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H11 #29 C21 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H11 #29 C23 #13 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H11 #29 H7 #25 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H12 #30 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H12 #30 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H12 #30 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H12 #30 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H12 #30 C21 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H12 #30 H1 #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H12 #30 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H12 #30 H9 #27 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #31 C21 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H13 #31 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H13 #31 H11 #29 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H14 #32 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H14 #32 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H14 #32 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H14 #32 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H14 #32 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H14 #32 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H14 #32 H10 #28 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H15 #33 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H15 #33 CL2 #5 3.056 0.183 0.555 -0.372 0.000 3.713 0.053 H15 #33 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H15 #33 C21 #11 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H15 #33 H8 #26 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H16 #34 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H16 #34 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H16 #34 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H16 #34 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H16 #34 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H16 #34 C43 #18 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H17 #35 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H17 #35 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H17 #35 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H17 #35 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H17 #35 C23 #13 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H17 #35 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H17 #35 H10 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H17 #35 H14 #32 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H18 #36 SI1 #1 3.535 0.113 0.347 -0.234 0.000 4.290 0.033 H18 #36 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H18 #36 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H18 #36 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H18 #36 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H18 #36 C11 #9 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H18 #36 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H18 #36 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H18 #36 H3 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022 H18 #36 H10 #28 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H19 #37 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H19 #37 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H19 #37 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H19 #37 C23 #13 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H19 #37 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H19 #37 H14 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H19 #37 H17 #35 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H20 #38 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H20 #38 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H20 #38 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H20 #38 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H20 #38 C43 #18 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H20 #38 H16 #34 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H21 #39 SI1 #1 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033 H21 #39 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H21 #39 CL4 #6 2.947 0.356 0.826 -0.470 0.000 3.713 0.053 H21 #39 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H21 #39 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H22 #40 C42 #17 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H22 #40 C43 #18 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H23 #41 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H23 #41 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H23 #41 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H23 #41 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H23 #41 C43 #18 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H23 #41 H16 #34 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H23 #41 H18 #36 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H24 #42 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H24 #42 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H24 #42 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H24 #42 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H24 #42 C42 #17 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H24 #42 H2 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H24 #42 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H25 #43 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H25 #43 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H25 #43 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H25 #43 C43 #18 3.269 -0.012 0.094 -0.105 0.000 3.599 0.028 H26 #44 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H26 #44 C43 #18 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H26 #44 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H27 #45 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H27 #45 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H27 #45 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H27 #45 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H27 #45 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H27 #45 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H27 #45 H2 #20 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H27 #45 H4 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H27 #45 H24 #42 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H28 #46 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H28 #46 C42 #17 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H28 #46 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H29 #47 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H29 #47 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H29 #47 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H29 #47 C42 #17 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H29 #47 H25 #43 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H30 #48 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H30 #48 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H30 #48 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H30 #48 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H30 #48 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H30 #48 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H30 #48 H16 #34 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H30 #48 H20 #38 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H30 #48 H23 #41 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIZWUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67 N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150 C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868 N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.42557 Bond Stretching 1.75721 Angle Bending 2.60280 Out-of-Plane Bending 0.00000 Stretch-Bend 0.85605 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 37.83448 vdW Attraction -15.63810 Net vdW 22.19637 Electrostatic 3.01314 RMS gradient = 1.62E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 37 37 0 1.391 1.374 0.017 0.112 5.573 C2 #1 N1 #7 37 38 0 1.362 1.333 0.029 0.319 5.737 C2 #1 N2 #8 37 67 1 1.478 1.430 0.048 0.715 4.725 C3 #2 C4 #3 37 37 0 1.392 1.374 0.018 0.120 5.573 C3 #2 H3 #12 37 5 0 1.086 1.084 0.002 0.001 5.306 C4 #3 C5 #4 37 37 0 1.392 1.374 0.018 0.127 5.573 C4 #3 H4 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #4 C6 #5 37 37 0 1.386 1.374 0.012 0.060 5.573 C5 #4 H5 #14 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #5 N1 #7 37 38 0 1.351 1.333 0.018 0.122 5.737 C6 #5 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #6 N3 #9 4 9 1 1.333 1.338 -0.005 0.012 7.041 C7 #6 N4 #10 4 42 0 1.160 1.160 0.000 0.000 16.582 N2 #8 N3 #9 67 9 0 1.269 1.258 0.011 0.053 6.752 N2 #8 O1 #11 67 32 0 1.283 1.269 0.014 0.109 7.926 TOTAL BOND STRAIN ENERGY = 1.7572 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 N1 37 37 38 0 123.895 126.139 -2.244 0.067 0.596 C3 C2 #1 N2 37 37 67 1 120.435 114.980 5.455 0.668 1.064 N1 C2 #1 N2 38 37 67 1 115.670 109.610 6.060 0.994 1.289 C2 C3 #2 C4 37 37 37 0 117.914 119.977 -2.063 0.063 0.669 C2 C3 #2 H3 37 37 5 0 121.536 120.571 0.965 0.011 0.563 C4 C3 #2 H3 37 37 5 0 120.550 120.571 -0.021 0.000 0.563 C3 C4 #3 C5 37 37 37 0 119.470 119.977 -0.507 0.004 0.669 C3 C4 #3 H4 37 37 5 0 120.250 120.571 -0.321 0.001 0.563 C5 C4 #3 H4 37 37 5 0 120.281 120.571 -0.290 0.001 0.563 C4 C5 #4 C6 37 37 37 0 118.538 119.977 -1.439 0.031 0.669 C4 C5 #4 H5 37 37 5 0 120.910 120.571 0.339 0.001 0.563 C6 C5 #4 H5 37 37 5 0 120.551 120.571 -0.020 0.000 0.563 C5 C6 #5 N1 37 37 38 0 123.745 126.139 -2.394 0.076 0.596 C5 C6 #5 H6 37 37 5 0 120.896 120.571 0.325 0.001 0.563 N1 C6 #5 H6 38 37 5 0 115.359 115.588 -0.229 0.001 0.693 N3 C7 #6 N4 9 4 42 1 176.925 180.000 -3.075 0.111 0.537 C2 N1 #7 C6 37 38 37 0 116.438 115.406 1.032 0.025 1.085 C2 N2 #8 N3 37 67 9 1 115.693 115.979 -0.286 0.002 1.186 C2 N2 #8 O1 37 67 32 1 118.517 120.019 -1.502 0.062 1.240 N3 N2 #8 O1 9 67 32 0 125.789 125.531 0.258 0.002 1.325 C7 N3 #9 N2 4 9 67 1 112.880 108.868 4.012 0.481 1.402 TOTAL ANGLE STRAIN ENERGY = 2.6028 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 N1 37 37 38 0 123.895 -2.244 0.017 0.041 -0.424 N1 C2 #1 C3 38 37 37 0 123.895 -2.244 0.029 0.075 -0.466 C3 C2 #1 N2 37 37 67 2 120.435 5.455 0.017 0.070 0.300 N2 C2 #1 C3 67 37 37 2 120.435 5.455 0.048 0.198 0.300 N1 C2 #1 N2 38 37 67 2 115.670 6.060 0.029 0.131 0.300 N2 C2 #1 N1 67 37 38 2 115.670 6.060 0.048 0.220 0.300 C2 C3 #2 C4 37 37 37 0 117.914 -2.063 0.017 0.036 -0.411 C4 C3 #2 C2 37 37 37 0 117.914 -2.063 0.018 0.037 -0.411 C2 C3 #2 H3 37 37 5 0 121.536 0.965 0.017 0.010 0.250 H3 C3 #2 C2 5 37 37 0 121.536 0.965 0.002 0.001 0.279 C4 C3 #2 H3 37 37 5 0 120.550 -0.021 0.018 0.000 0.250 H3 C3 #2 C4 5 37 37 0 120.550 -0.021 0.002 0.000 0.279 C3 C4 #3 C5 37 37 37 0 119.470 -0.507 0.018 0.009 -0.411 C5 C4 #3 C3 37 37 37 0 119.470 -0.507 0.018 0.010 -0.411 C3 C4 #3 H4 37 37 5 0 120.250 -0.321 0.018 -0.004 0.250 H4 C4 #3 C3 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279 C5 C4 #3 H4 37 37 5 0 120.281 -0.290 0.018 -0.003 0.250 H4 C4 #3 C5 5 37 37 0 120.281 -0.290 0.003 -0.001 0.279 C4 C5 #4 C6 37 37 37 0 118.538 -1.439 0.018 0.027 -0.411 C6 C5 #4 C4 37 37 37 0 118.538 -1.439 0.012 0.018 -0.411 C4 C5 #4 H5 37 37 5 0 120.910 0.339 0.018 0.004 0.250 H5 C5 #4 C4 5 37 37 0 120.910 0.339 0.001 0.000 0.279 C6 C5 #4 H5 37 37 5 0 120.551 -0.020 0.012 0.000 0.250 H5 C5 #4 C6 5 37 37 0 120.551 -0.020 0.001 0.000 0.279 C5 C6 #5 N1 37 37 38 0 123.745 -2.394 0.012 0.032 -0.424 N1 C6 #5 C5 38 37 37 0 123.745 -2.394 0.018 0.049 -0.466 C5 C6 #5 H6 37 37 5 0 120.896 0.325 0.012 0.003 0.250 H6 C6 #5 C5 5 37 37 0 120.896 0.325 0.003 0.001 0.279 N1 C6 #5 H6 38 37 5 0 115.359 -0.229 0.018 -0.004 0.389 H6 C6 #5 N1 5 37 38 0 115.359 -0.229 0.003 0.000 0.267 C2 N1 #7 C6 37 38 37 0 116.438 1.032 0.029 -0.025 -0.342 C6 N1 #7 C2 37 38 37 0 116.438 1.032 0.018 -0.016 -0.342 C2 N2 #8 N3 37 67 9 2 115.693 -0.286 0.048 -0.010 0.300 N3 N2 #8 C2 9 67 37 2 115.693 -0.286 0.011 -0.002 0.300 C2 N2 #8 O1 37 67 32 2 118.517 -1.502 0.048 -0.054 0.300 O1 N2 #8 C2 32 67 37 2 118.517 -1.502 0.014 -0.016 0.300 N3 N2 #8 O1 9 67 32 0 125.789 0.258 0.011 0.002 0.300 O1 N2 #8 N3 32 67 9 0 125.789 0.258 0.014 0.003 0.300 C7 N3 #9 N2 4 9 67 1 112.880 4.012 -0.005 -0.014 0.300 N2 N3 #9 C7 67 9 4 1 112.880 4.012 0.011 0.032 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8561 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 N1 N2 #8 37 37 38 67 0.000 0.000 0.035 C3 C2 N2 N1 #7 37 37 67 38 0.000 0.000 0.035 N1 C2 N2 C3 #2 38 37 67 37 0.000 0.000 0.035 C2 C3 C4 H3 #12 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #3 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #1 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #4 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #2 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015 C5 C6 N1 H6 #15 37 37 38 5 0.000 0.000 0.046 C5 C6 H6 N1 #7 37 37 5 38 0.000 0.000 0.046 N1 C6 H6 C5 #4 38 37 5 37 0.000 0.000 0.046 C2 N2 N3 O1 #11 37 67 9 32 0.000 0.000 0.070 C2 N2 O1 N3 #9 37 67 32 9 0.000 0.000 0.070 N3 N2 O1 C2 #1 9 67 32 37 0.000 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 C4 #3 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C2 N1 #7 C6 #5 C5 37 38 37 37 0 0.005 0.000 0.000 7.000 0.000 C2 N1 #7 C6 #5 H6 37 38 37 5 0 -179.999 0.000 0.000 7.000 0.000 C2 N2 #8 N3 #9 C7 37 67 9 4 0 -180.000 0.000 0.000 12.000 0.000 C3 C2 #1 N1 #7 C6 37 37 38 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C2 #1 N2 #8 N3 37 37 67 9 1 -180.000 0.000 0.000 1.800 0.000 C3 C2 #1 N2 #8 O1 37 37 67 32 1 0.003 0.000 0.000 1.800 0.000 C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C4 #3 C5 #4 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 N1 37 37 37 38 0 0.003 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 N2 37 37 37 67 0 179.998 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 N1 37 37 37 38 0 -0.004 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C5 #4 C4 #3 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C6 N1 #7 C2 #1 N2 37 38 37 67 0 -179.999 0.000 0.000 7.000 0.000 C7 N3 #9 N2 #8 O1 4 9 67 32 0 -0.002 0.000 0.000 12.000 0.000 N1 C2 #1 C3 #2 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 N1 C2 #1 N2 #8 N3 38 37 67 9 1 -0.005 0.000 0.000 1.800 0.000 N1 C2 #1 N2 #8 O1 38 37 67 32 1 179.998 0.000 0.000 1.800 0.000 N1 C6 #5 C5 #4 H5 38 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 N2 C2 #1 C3 #2 H3 67 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C3 #2 C4 #3 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H5 C5 #4 C6 #5 H6 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.210 22.196 37.834 -15.638 3.013 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #4 C2 #1 2.728 4.984 7.144 -2.160 -3.793 4.193 0.068 C6 #5 C3 #2 2.739 4.794 6.898 -2.103 -2.143 4.193 0.068 C7 #6 C2 #1 3.528 0.124 0.528 -0.404 13.015 4.174 0.068 C7 #6 C3 #2 4.659 -0.050 0.016 -0.066 -7.015 4.174 0.068 N1 #7 C4 #3 2.804 2.251 3.539 -1.288 8.117 3.995 0.065 N1 #7 C7 #6 3.952 -0.066 0.070 -0.136 -34.111 3.971 0.066 N2 #8 C4 #3 3.750 -0.048 0.169 -0.217 -8.534 4.035 0.067 N2 #8 C5 #4 4.205 -0.063 0.039 -0.103 -10.161 4.035 0.067 N2 #8 C6 #5 3.638 -0.019 0.245 -0.264 9.378 4.035 0.067 N3 #9 C3 #2 3.599 -0.012 0.259 -0.271 3.204 4.015 0.066 N3 #9 C6 #5 3.970 -0.066 0.077 -0.143 -4.137 4.015 0.066 N3 #9 N1 #7 2.619 2.705 4.199 -1.494 18.107 3.762 0.072 N4 #10 C2 #1 4.648 -0.044 0.011 -0.055 -11.105 4.055 0.068 N4 #10 N2 #8 3.229 0.180 0.645 -0.465 -36.732 3.866 0.072 O1 #11 C3 #2 2.796 2.042 3.250 -1.209 8.309 3.955 0.064 O1 #11 C4 #3 4.185 -0.058 0.031 -0.089 7.444 3.955 0.064 O1 #11 C7 #6 2.544 5.002 7.140 -2.138 -40.297 3.930 0.065 O1 #11 N1 #7 3.568 -0.071 0.109 -0.180 27.018 3.680 0.074 O1 #11 N4 #10 3.284 0.040 0.392 -0.352 35.122 3.767 0.072 H3 #12 C5 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #12 C6 #5 3.825 -0.024 0.022 -0.047 2.057 3.793 0.025 H3 #12 N1 #7 3.408 -0.032 0.037 -0.069 -6.698 3.450 0.032 H3 #12 N2 #8 2.730 0.305 0.625 -0.320 11.664 3.526 0.030 H3 #12 O1 #11 2.507 0.593 1.059 -0.466 -12.333 3.368 0.034 H4 #13 C2 #1 3.378 -0.001 0.104 -0.105 3.073 3.793 0.025 H4 #13 C6 #5 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025 H4 #13 H3 #12 2.491 0.049 0.184 -0.135 2.205 2.970 0.022 H5 #14 C2 #1 3.812 -0.025 0.023 -0.048 3.637 3.793 0.025 H5 #14 C3 #2 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H5 #14 N1 #7 3.385 -0.032 0.041 -0.072 -6.743 3.450 0.032 H5 #14 H4 #13 2.498 0.045 0.178 -0.133 2.200 2.970 0.022 H6 #15 C2 #1 3.273 0.023 0.151 -0.128 3.170 3.793 0.025 H6 #15 C3 #2 3.825 -0.024 0.022 -0.046 -1.928 3.793 0.025 H6 #15 C4 #3 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H6 #15 H5 #14 2.496 0.046 0.180 -0.134 2.201 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIZYEP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2 C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37 C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1 C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5 H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5 H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5 H63 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC H63 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201 C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150 C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369 C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000 C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.66782 Bond Stretching 4.92278 Angle Bending 4.56678 Out-of-Plane Bending -0.08730 Stretch-Bend -1.56280 Bond Torsion Rotatable Bonds 17.28233 Ring Bonds 0.01479 Total Torsion 17.29712 Nonbonded vdW Repulsion 62.57253 vdW Attraction -34.19558 Net vdW 28.37694 Electrostatic -5.84570 RMS gradient = 3.10E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C3 #4 15 2 0 1.789 1.720 0.069 1.179 3.896 S1 #1 C4 #11 15 1 0 1.809 1.805 0.004 0.003 2.893 C1 #2 C2 #3 4 2 1 1.435 1.415 0.020 0.163 5.657 C1 #2 N1 #15 4 42 0 1.162 1.160 0.002 0.004 16.582 C2 #3 C3 #4 2 2 0 1.367 1.333 0.034 0.722 9.505 C2 #3 C7 #5 2 37 1 1.485 1.449 0.036 0.444 5.007 C3 #4 N2 #14 2 40 0 1.414 1.370 0.044 0.765 6.110 C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.331 5.573 C7 #5 C12 #10 37 37 0 1.404 1.374 0.030 0.338 5.573 C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.190 5.573 C8 #6 H8 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #7 C10 #8 37 37 0 1.393 1.374 0.019 0.146 5.573 C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.150 5.573 C10 #8 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #9 C12 #10 37 37 0 1.397 1.374 0.023 0.198 5.573 C11 #9 H11 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #10 H12 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #11 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #11 H42 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H43 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 N2 #14 1 40 0 1.466 1.446 0.020 0.138 4.922 C5 #12 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H52 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 H53 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #13 N2 #14 1 40 0 1.464 1.446 0.018 0.117 4.922 C6 #13 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 H62 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #13 H63 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.9228 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 S1 #1 C4 2 15 1 0 98.747 97.853 0.894 0.023 1.321 C2 C1 #2 N1 2 4 42 1 177.721 180.000 -2.279 0.054 0.474 C1 C2 #3 C3 4 2 2 1 122.611 121.053 1.558 0.048 0.902 C1 C2 #3 C7 4 2 37 2 115.228 121.093 -5.865 0.678 0.864 C3 C2 #3 C7 2 2 37 1 122.144 117.508 4.636 0.273 0.598 S1 C3 #4 C2 15 2 2 0 117.522 121.553 -4.031 0.341 0.931 S1 C3 #4 N2 15 2 40 0 118.628 128.924 -10.296 2.229 0.895 C2 C3 #4 N2 2 2 40 0 123.834 126.830 -2.996 0.155 0.773 C2 C7 #5 C8 2 37 37 1 120.677 119.695 0.982 0.015 0.712 C2 C7 #5 C12 2 37 37 1 120.489 119.695 0.794 0.010 0.712 C8 C7 #5 C12 37 37 37 0 118.813 119.977 -1.164 0.020 0.669 C7 C8 #6 C9 37 37 37 0 120.574 119.977 0.597 0.005 0.669 C7 C8 #6 H8 37 37 5 0 120.228 120.571 -0.343 0.001 0.563 C9 C8 #6 H8 37 37 5 0 119.197 120.571 -1.374 0.024 0.563 C8 C9 #7 C10 37 37 37 0 120.035 119.977 0.058 0.000 0.669 C8 C9 #7 H9 37 37 5 0 119.904 120.571 -0.667 0.006 0.563 C10 C9 #7 H9 37 37 5 0 120.061 120.571 -0.510 0.003 0.563 C9 C10 #8 C11 37 37 37 0 119.999 119.977 0.022 0.000 0.669 C9 C10 #8 H10 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C11 C10 #8 H10 37 37 5 0 120.010 120.571 -0.561 0.004 0.563 C10 C11 #9 C12 37 37 37 0 120.086 119.977 0.109 0.000 0.669 C10 C11 #9 H11 37 37 5 0 119.963 120.571 -0.608 0.005 0.563 C12 C11 #9 H11 37 37 5 0 119.950 120.571 -0.621 0.005 0.563 C7 C12 #10 C11 37 37 37 0 120.488 119.977 0.511 0.004 0.669 C7 C12 #10 H12 37 37 5 0 120.650 120.571 0.079 0.000 0.563 C11 C12 #10 H12 37 37 5 0 118.862 120.571 -1.709 0.036 0.563 S1 C4 #11 H41 15 1 5 0 110.555 109.609 0.946 0.011 0.576 S1 C4 #11 H42 15 1 5 0 109.225 109.609 -0.384 0.002 0.576 S1 C4 #11 H43 15 1 5 0 110.682 109.609 1.073 0.014 0.576 H41 C4 #11 H42 5 1 5 0 108.544 108.836 -0.292 0.001 0.516 H41 C4 #11 H43 5 1 5 0 109.279 108.836 0.443 0.002 0.516 H42 C4 #11 H43 5 1 5 0 108.502 108.836 -0.334 0.001 0.516 N2 C5 #12 H51 40 1 5 0 112.371 109.870 2.501 0.097 0.719 N2 C5 #12 H52 40 1 5 0 110.490 109.870 0.620 0.006 0.719 N2 C5 #12 H53 40 1 5 0 110.080 109.870 0.210 0.001 0.719 H51 C5 #12 H52 5 1 5 0 106.655 108.836 -2.181 0.055 0.516 H51 C5 #12 H53 5 1 5 0 108.903 108.836 0.067 0.000 0.516 H52 C5 #12 H53 5 1 5 0 108.198 108.836 -0.638 0.005 0.516 N2 C6 #13 H61 40 1 5 0 111.120 109.870 1.250 0.024 0.719 N2 C6 #13 H62 40 1 5 0 110.438 109.870 0.568 0.005 0.719 N2 C6 #13 H63 40 1 5 0 110.843 109.870 0.973 0.015 0.719 H61 C6 #13 H62 5 1 5 0 106.924 108.836 -1.912 0.042 0.516 H61 C6 #13 H63 5 1 5 0 109.196 108.836 0.360 0.001 0.516 H62 C6 #13 H63 5 1 5 0 108.195 108.836 -0.641 0.005 0.516 C3 N2 #14 C5 2 40 1 0 121.656 118.873 2.783 0.166 0.998 C3 N2 #14 C6 2 40 1 0 121.696 118.873 2.823 0.171 0.998 C5 N2 #14 C6 1 40 1 0 113.683 113.703 -0.020 0.000 1.064 TOTAL ANGLE STRAIN ENERGY = 4.5668 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 S1 #1 C4 2 15 1 0 98.747 0.894 0.069 0.047 0.300 C4 S1 #1 C3 1 15 2 0 98.747 0.894 0.004 0.002 0.300 C1 C2 #3 C3 4 2 2 2 122.611 1.558 0.020 0.024 0.300 C3 C2 #3 C1 2 2 4 2 122.611 1.558 0.034 0.039 0.300 C1 C2 #3 C7 4 2 37 3 115.228 -5.865 0.020 -0.090 0.300 C7 C2 #3 C1 37 2 4 3 115.228 -5.865 0.036 -0.161 0.300 C3 C2 #3 C7 2 2 37 2 122.144 4.636 0.034 0.056 0.143 C7 C2 #3 C3 37 2 2 2 122.144 4.636 0.036 0.073 0.172 S1 C3 #4 C2 15 2 2 0 117.522 -4.031 0.069 -0.351 0.500 C2 C3 #4 S1 2 2 15 0 117.522 -4.031 0.034 -0.102 0.300 S1 C3 #4 N2 15 2 40 0 118.628 -10.296 0.069 -0.898 0.500 N2 C3 #4 S1 40 2 15 0 118.628 -10.296 0.044 -0.338 0.300 C2 C3 #4 N2 2 2 40 0 123.834 -2.996 0.034 -0.073 0.289 N2 C3 #4 C2 40 2 2 0 123.834 -2.996 0.044 -0.128 0.390 C2 C7 #5 C8 2 37 37 1 120.677 0.982 0.036 0.029 0.321 C8 C7 #5 C2 37 37 2 1 120.677 0.982 0.030 0.017 0.235 C2 C7 #5 C12 2 37 37 1 120.489 0.794 0.036 0.023 0.321 C12 C7 #5 C2 37 37 2 1 120.489 0.794 0.030 0.014 0.235 C8 C7 #5 C12 37 37 37 0 118.813 -1.164 0.030 0.036 -0.411 C12 C7 #5 C8 37 37 37 0 118.813 -1.164 0.030 0.036 -0.411 C7 C8 #6 C9 37 37 37 0 120.574 0.597 0.030 -0.018 -0.411 C9 C8 #6 C7 37 37 37 0 120.574 0.597 0.022 -0.014 -0.411 C7 C8 #6 H8 37 37 5 0 120.228 -0.343 0.030 -0.006 0.250 H8 C8 #6 C7 5 37 37 0 120.228 -0.343 0.004 -0.001 0.279 C9 C8 #6 H8 37 37 5 0 119.197 -1.374 0.022 -0.019 0.250 H8 C8 #6 C9 5 37 37 0 119.197 -1.374 0.004 -0.004 0.279 C8 C9 #7 C10 37 37 37 0 120.035 0.058 0.022 -0.001 -0.411 C10 C9 #7 C8 37 37 37 0 120.035 0.058 0.019 -0.001 -0.411 C8 C9 #7 H9 37 37 5 0 119.904 -0.667 0.022 -0.009 0.250 H9 C9 #7 C8 5 37 37 0 119.904 -0.667 0.003 -0.001 0.279 C10 C9 #7 H9 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250 H9 C9 #7 C10 5 37 37 0 120.061 -0.510 0.003 -0.001 0.279 C9 C10 #8 C11 37 37 37 0 119.999 0.022 0.019 0.000 -0.411 C11 C10 #8 C9 37 37 37 0 119.999 0.022 0.020 0.000 -0.411 C9 C10 #8 H10 37 37 5 0 119.990 -0.581 0.019 -0.007 0.250 H10 C10 #8 C9 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279 C11 C10 #8 H10 37 37 5 0 120.010 -0.561 0.020 -0.007 0.250 H10 C10 #8 C11 5 37 37 0 120.010 -0.561 0.003 -0.001 0.279 C10 C11 #9 C12 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411 C12 C11 #9 C10 37 37 37 0 120.086 0.109 0.023 -0.003 -0.411 C10 C11 #9 H11 37 37 5 0 119.963 -0.608 0.020 -0.008 0.250 H11 C11 #9 C10 5 37 37 0 119.963 -0.608 0.003 -0.001 0.279 C12 C11 #9 H11 37 37 5 0 119.950 -0.621 0.023 -0.009 0.250 H11 C11 #9 C12 5 37 37 0 119.950 -0.621 0.003 -0.001 0.279 C7 C12 #10 C11 37 37 37 0 120.488 0.511 0.030 -0.016 -0.411 C11 C12 #10 C7 37 37 37 0 120.488 0.511 0.023 -0.012 -0.411 C7 C12 #10 H12 37 37 5 0 120.650 0.079 0.030 0.001 0.250 H12 C12 #10 C7 5 37 37 0 120.650 0.079 0.004 0.000 0.279 C11 C12 #10 H12 37 37 5 0 118.862 -1.709 0.023 -0.024 0.250 H12 C12 #10 C11 5 37 37 0 118.862 -1.709 0.004 -0.005 0.279 S1 C4 #11 H41 15 1 5 0 110.555 0.946 0.004 0.002 0.255 H41 C4 #11 S1 5 1 15 0 110.555 0.946 0.001 0.000 0.018 S1 C4 #11 H42 15 1 5 0 109.225 -0.384 0.004 -0.001 0.255 H42 C4 #11 S1 5 1 15 0 109.225 -0.384 0.000 0.000 0.018 S1 C4 #11 H43 15 1 5 0 110.682 1.073 0.004 0.002 0.255 H43 C4 #11 S1 5 1 15 0 110.682 1.073 0.000 0.000 0.018 H41 C4 #11 H42 5 1 5 0 108.544 -0.292 0.001 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.544 -0.292 0.000 0.000 0.115 H41 C4 #11 H43 5 1 5 0 109.279 0.443 0.001 0.000 0.115 H43 C4 #11 H41 5 1 5 0 109.279 0.443 0.000 0.000 0.115 H42 C4 #11 H43 5 1 5 0 108.502 -0.334 0.000 0.000 0.115 H43 C4 #11 H42 5 1 5 0 108.502 -0.334 0.000 0.000 0.115 N2 C5 #12 H51 40 1 5 0 112.371 2.501 0.020 0.042 0.335 H51 C5 #12 N2 5 1 40 0 112.371 2.501 0.002 0.000 0.023 N2 C5 #12 H52 40 1 5 0 110.490 0.620 0.020 0.011 0.335 H52 C5 #12 N2 5 1 40 0 110.490 0.620 0.003 0.000 0.023 N2 C5 #12 H53 40 1 5 0 110.080 0.210 0.020 0.004 0.335 H53 C5 #12 N2 5 1 40 0 110.080 0.210 0.001 0.000 0.023 H51 C5 #12 H52 5 1 5 0 106.655 -2.181 0.002 -0.001 0.115 H52 C5 #12 H51 5 1 5 0 106.655 -2.181 0.003 -0.002 0.115 H51 C5 #12 H53 5 1 5 0 108.903 0.067 0.002 0.000 0.115 H53 C5 #12 H51 5 1 5 0 108.903 0.067 0.001 0.000 0.115 H52 C5 #12 H53 5 1 5 0 108.198 -0.638 0.003 -0.001 0.115 H53 C5 #12 H52 5 1 5 0 108.198 -0.638 0.001 0.000 0.115 N2 C6 #13 H61 40 1 5 0 111.120 1.250 0.018 0.019 0.335 H61 C6 #13 N2 5 1 40 0 111.120 1.250 0.002 0.000 0.023 N2 C6 #13 H62 40 1 5 0 110.438 0.568 0.018 0.009 0.335 H62 C6 #13 N2 5 1 40 0 110.438 0.568 0.003 0.000 0.023 N2 C6 #13 H63 40 1 5 0 110.843 0.973 0.018 0.015 0.335 H63 C6 #13 N2 5 1 40 0 110.843 0.973 0.002 0.000 0.023 H61 C6 #13 H62 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115 H62 C6 #13 H61 5 1 5 0 106.924 -1.912 0.003 -0.002 0.115 H61 C6 #13 H63 5 1 5 0 109.196 0.360 0.002 0.000 0.115 H63 C6 #13 H61 5 1 5 0 109.196 0.360 0.002 0.000 0.115 H62 C6 #13 H63 5 1 5 0 108.195 -0.641 0.003 -0.001 0.115 H63 C6 #13 H62 5 1 5 0 108.195 -0.641 0.002 0.000 0.115 C3 N2 #14 C5 2 40 1 0 121.656 2.783 0.044 0.091 0.300 C5 N2 #14 C3 1 40 2 0 121.656 2.783 0.020 0.042 0.300 C3 N2 #14 C6 2 40 1 0 121.696 2.823 0.044 0.093 0.300 C6 N2 #14 C3 1 40 2 0 121.696 2.823 0.018 0.039 0.300 C5 N2 #14 C6 1 40 1 0 113.683 -0.020 0.020 0.000 0.300 C6 N2 #14 C5 1 40 1 0 113.683 -0.020 0.018 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5628 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 C7 #5 4 2 2 37 -1.323 0.001 0.020 C1 C2 C7 C3 #4 4 2 37 2 1.231 0.001 0.020 C3 C2 C7 C1 #2 2 2 37 4 -1.316 0.001 0.020 S1 C3 C2 N2 #14 15 2 2 40 1.207 0.001 0.020 S1 C3 N2 C2 #3 15 2 40 2 -1.220 0.001 0.020 C2 C3 N2 S1 #1 2 2 40 15 1.289 0.001 0.020 C2 C7 C8 C12 #10 2 37 37 37 -1.479 0.001 0.031 C2 C7 C12 C8 #6 2 37 37 37 1.476 0.001 0.031 C8 C7 C12 C2 #3 37 37 37 2 -1.452 0.001 0.031 C7 C8 C9 H8 #16 37 37 37 5 -0.293 0.000 0.015 C7 C8 H8 C9 #7 37 37 5 37 0.292 0.000 0.015 C9 C8 H8 C7 #5 37 37 5 37 -0.289 0.000 0.015 C8 C9 C10 H9 #17 37 37 37 5 0.201 0.000 0.015 C8 C9 H9 C10 #8 37 37 5 37 -0.201 0.000 0.015 C10 C9 H9 C8 #6 37 37 5 37 0.201 0.000 0.015 C9 C10 C11 H10 #18 37 37 37 5 0.327 0.000 0.015 C9 C10 H10 C11 #9 37 37 5 37 -0.327 0.000 0.015 C11 C10 H10 C9 #7 37 37 5 37 0.327 0.000 0.015 C10 C11 C12 H11 #19 37 37 37 5 0.322 0.000 0.015 C10 C11 H11 C12 #10 37 37 5 37 -0.322 0.000 0.015 C12 C11 H11 C10 #8 37 37 5 37 0.322 0.000 0.015 C7 C12 C11 H12 #20 37 37 37 5 0.000 0.000 0.015 C7 C12 H12 C11 #9 37 37 5 37 0.000 0.000 0.015 C11 C12 H12 C7 #5 37 37 5 37 0.000 0.000 0.015 C3 N2 C5 C6 #13 2 40 1 1 -17.518 -0.034 -0.005 C3 N2 C6 C5 #12 2 40 1 1 17.526 -0.034 -0.005 C5 N2 C6 C3 #4 1 40 1 2 -16.247 -0.029 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0873 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C3 #4 C2 #3 C1 15 2 2 4 0 3.875 0.055 0.000 12.000 0.000 S1 C3 #4 C2 #3 C7 15 2 2 37 0 -174.563 0.108 0.000 12.000 0.000 S1 C3 #4 N2 #14 C5 15 2 40 1 0 -126.788 2.373 0.000 3.700 0.000 S1 C3 #4 N2 #14 C6 15 2 40 1 0 32.494 1.068 0.000 3.700 0.000 C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.578 0.021 0.000 12.000 0.000 C1 C2 #3 C7 #5 C8 4 2 37 37 1 -116.823 1.593 0.000 2.000 0.000 C1 C2 #3 C7 #5 C12 4 2 37 37 1 61.460 1.543 0.000 2.000 0.000 C2 C3 #4 S1 #1 C4 2 2 15 1 0 -104.120 1.338 0.000 1.423 0.000 C2 C3 #4 N2 #14 C5 2 2 40 1 0 54.680 2.463 0.000 3.700 0.000 C2 C3 #4 N2 #14 C6 2 2 40 1 0 -146.038 1.155 0.000 3.700 0.000 C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.123 0.002 0.000 7.000 0.000 C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.216 0.003 0.000 7.000 0.000 C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.097 0.002 0.000 7.000 0.000 C2 C7 #5 C12 #10 H12 2 37 37 5 0 0.952 0.002 0.000 7.000 0.000 C3 S1 #1 C4 #11 H41 2 15 1 5 0 59.391 0.000 0.000 0.000 0.400 C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.763 0.000 0.000 0.000 0.400 C3 S1 #1 C4 #11 H43 2 15 1 5 0 -61.839 0.001 0.000 0.000 0.400 C3 C2 #3 C7 #5 C8 2 2 37 37 1 61.723 1.197 0.000 1.542 0.434 C3 C2 #3 C7 #5 C12 2 2 37 37 1 -119.994 1.591 0.000 1.542 0.434 C3 N2 #14 C5 #12 H51 2 40 1 5 0 4.129 0.247 0.000 0.000 0.250 C3 N2 #14 C5 #12 H52 2 40 1 5 0 123.119 0.248 0.000 0.000 0.250 C3 N2 #14 C5 #12 H53 2 40 1 5 0 -117.436 0.249 0.000 0.000 0.250 C3 N2 #14 C6 #13 H61 2 40 1 5 0 40.017 0.062 0.000 0.000 0.250 C3 N2 #14 C6 #13 H62 2 40 1 5 0 158.505 0.071 0.000 0.000 0.250 C3 N2 #14 C6 #13 H63 2 40 1 5 0 -81.599 0.072 0.000 0.000 0.250 C7 C2 #3 C3 #4 N2 37 2 2 40 0 3.984 0.058 0.000 12.000 0.000 C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.376 0.000 0.000 7.000 0.000 C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.856 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.317 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.945 0.000 0.000 7.000 0.000 C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.782 0.001 0.000 7.000 0.000 C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.267 0.001 0.000 7.000 0.000 C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.104 0.000 0.000 7.000 0.000 C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000 C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.812 0.001 0.000 7.000 0.000 C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.133 0.000 0.000 7.000 0.000 C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.495 0.001 0.000 7.000 0.000 C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.960 0.000 0.000 7.000 0.000 C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.732 0.000 0.000 7.000 0.000 C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.663 0.000 0.000 7.000 0.000 C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.527 0.000 0.000 7.000 0.000 C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.756 0.000 0.000 7.000 0.000 C4 S1 #1 C3 #4 N2 1 15 2 40 0 77.255 1.354 0.000 1.423 0.000 C5 N2 #14 C6 #13 H61 1 40 1 5 0 -159.181 0.067 0.000 0.000 0.250 C5 N2 #14 C6 #13 H62 1 40 1 5 0 -40.693 0.059 0.000 0.000 0.250 C5 N2 #14 C6 #13 H63 1 40 1 5 0 79.203 0.058 0.000 0.000 0.250 C6 N2 #14 C5 #12 H51 1 40 1 5 0 -156.682 0.082 0.000 0.000 0.250 C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.691 0.076 0.000 0.000 0.250 C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.753 0.073 0.000 0.000 0.250 H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.192 0.000 0.000 7.000 0.000 H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.041 0.000 0.000 7.000 0.000 H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.128 0.000 0.000 7.000 0.000 H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.103 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.2971 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 39.814 28.377 62.573 -34.196 -5.846 17.282 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 S1 #1 2.992 4.629 7.267 -2.638 -13.334 4.268 0.133 C7 #5 S1 #1 4.120 -0.126 0.220 -0.346 -0.561 4.286 0.134 C8 #6 S1 #1 4.814 -0.095 0.029 -0.125 3.389 4.286 0.134 C8 #6 C1 #2 3.532 0.121 0.522 -0.402 -5.133 4.174 0.068 C8 #6 C3 #4 3.170 0.949 1.779 -0.830 -2.332 4.193 0.068 C9 #7 C1 #2 4.714 -0.047 0.014 -0.061 -5.145 4.174 0.068 C9 #7 C2 #3 3.794 -0.024 0.236 -0.260 -0.356 4.193 0.068 C9 #7 C3 #4 4.496 -0.058 0.028 -0.086 -2.203 4.193 0.068 C10 #8 C2 #3 4.293 -0.066 0.050 -0.116 -0.420 4.193 0.068 C10 #8 C7 #5 2.808 3.787 5.586 -1.799 -0.371 4.193 0.068 C11 #9 C1 #2 4.393 -0.062 0.035 -0.097 -5.517 4.174 0.068 C11 #9 C2 #3 3.792 -0.023 0.238 -0.261 -0.356 4.193 0.068 C11 #9 C3 #4 4.787 -0.045 0.012 -0.057 -2.070 4.193 0.068 C11 #9 C8 #6 2.789 4.038 5.914 -1.876 1.974 4.193 0.068 C12 #10 S1 #1 5.116 -0.070 0.013 -0.083 3.191 4.286 0.134 C12 #10 C1 #2 3.089 1.252 2.202 -0.950 -5.857 4.174 0.068 C12 #10 C3 #4 3.572 0.099 0.484 -0.385 -2.073 4.193 0.068 C12 #10 C9 #7 2.791 4.018 5.888 -1.870 1.973 4.193 0.068 C4 #11 C1 #2 3.876 -0.061 0.118 -0.179 9.573 4.053 0.067 C4 #11 C2 #3 3.604 0.009 0.305 -0.296 0.574 4.075 0.067 C5 #12 S1 #1 3.952 -0.109 0.260 -0.370 -7.604 4.180 0.128 C5 #12 C1 #2 4.500 -0.050 0.017 -0.067 13.256 4.053 0.067 C5 #12 C2 #3 3.142 0.706 1.423 -0.717 1.054 4.075 0.067 C5 #12 C7 #5 3.136 0.727 1.454 -0.726 1.093 4.075 0.067 C5 #12 C8 #6 3.481 0.089 0.460 -0.371 -5.207 4.075 0.067 C5 #12 C9 #7 4.267 -0.062 0.037 -0.098 -4.259 4.075 0.067 C5 #12 C10 #8 4.700 -0.042 0.010 -0.052 -3.871 4.075 0.067 C5 #12 C11 #9 4.460 -0.053 0.021 -0.074 -4.076 4.075 0.067 C5 #12 C12 #10 3.715 -0.031 0.212 -0.243 -4.883 4.075 0.067 C5 #12 C4 #11 4.012 -0.067 0.053 -0.120 6.941 3.938 0.068 C6 #13 S1 #1 3.156 1.825 3.405 -1.581 -9.490 4.180 0.128 C6 #13 C2 #3 3.722 -0.033 0.207 -0.240 0.892 4.075 0.067 C6 #13 C7 #5 4.274 -0.061 0.036 -0.097 0.805 4.075 0.067 C6 #13 C8 #6 4.246 -0.062 0.039 -0.102 -4.280 4.075 0.067 C6 #13 C4 #11 3.835 -0.066 0.095 -0.161 7.255 3.938 0.068 N2 #14 C1 #2 3.774 -0.053 0.157 -0.210 -26.861 4.032 0.068 N2 #14 C7 #5 2.946 1.572 2.644 -1.071 -1.979 4.055 0.068 N2 #14 C8 #6 3.221 0.456 1.061 -0.605 12.765 4.055 0.068 N2 #14 C9 #7 4.357 -0.058 0.027 -0.085 9.475 4.055 0.068 N2 #14 C12 #10 3.972 -0.067 0.088 -0.155 10.381 4.055 0.068 N2 #14 C4 #11 3.358 0.081 0.460 -0.379 -14.091 3.914 0.070 N1 #15 S1 #1 3.672 0.027 0.615 -0.588 16.453 4.162 0.130 N1 #15 C3 #4 3.538 0.036 0.366 -0.330 -7.773 4.055 0.068 N1 #15 C7 #5 3.485 0.073 0.437 -0.364 -1.115 4.055 0.068 N1 #15 C8 #6 4.519 -0.050 0.017 -0.067 6.073 4.055 0.068 N1 #15 C12 #10 3.869 -0.061 0.123 -0.185 7.081 4.055 0.068 N1 #15 C4 #11 4.451 -0.047 0.013 -0.060 -9.452 3.914 0.070 H8 #16 C1 #2 3.760 -0.025 0.025 -0.050 6.434 3.763 0.025 H8 #16 C2 #3 2.730 0.635 1.047 -0.411 0.492 3.793 0.025 H8 #16 C3 #4 3.057 0.128 0.327 -0.199 3.222 3.793 0.025 H8 #16 C10 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #16 C11 #9 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H8 #16 C12 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H8 #16 C5 #12 3.656 -0.028 0.023 -0.051 4.961 3.599 0.028 H8 #16 C6 #13 3.744 -0.026 0.017 -0.043 4.846 3.599 0.028 H8 #16 N2 #14 3.034 0.044 0.213 -0.169 -13.537 3.563 0.030 H9 #17 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H9 #17 C11 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H9 #17 C12 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H9 #17 H8 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 H10 #18 C7 #5 3.895 -0.024 0.017 -0.041 0.359 3.793 0.025 H10 #18 C8 #6 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H10 #18 C12 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #18 H9 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H11 #19 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H11 #19 C8 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #19 C9 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H11 #19 H10 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H12 #20 C1 #2 2.989 0.168 0.392 -0.224 8.066 3.763 0.025 H12 #20 C2 #3 2.734 0.625 1.033 -0.408 0.491 3.793 0.025 H12 #20 C3 #4 3.774 -0.025 0.026 -0.051 2.618 3.793 0.025 H12 #20 C8 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H12 #20 C10 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H12 #20 N1 #15 3.589 -0.030 0.027 -0.057 -7.626 3.563 0.030 H12 #20 H11 #19 2.465 0.063 0.207 -0.145 2.228 2.970 0.022 H41 #21 C1 #2 3.506 -0.019 0.061 -0.080 0.000 3.763 0.025 H41 #21 C2 #3 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025 H41 #21 C3 #4 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H41 #21 N2 #14 3.672 -0.029 0.020 -0.049 0.000 3.563 0.030 H42 #22 C3 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025 H43 #23 C2 #3 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H43 #23 C3 #4 2.924 0.262 0.527 -0.265 0.000 3.793 0.025 H43 #23 C5 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H43 #23 C6 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028 H43 #23 N2 #14 3.061 0.033 0.192 -0.160 0.000 3.563 0.030 H51 #24 S1 #1 4.075 -0.042 0.028 -0.070 0.000 3.929 0.044 H51 #24 C2 #3 2.912 0.277 0.550 -0.272 0.000 3.793 0.025 H51 #24 C3 #4 2.633 0.951 1.470 -0.519 0.000 3.793 0.025 H51 #24 C7 #5 2.850 0.374 0.686 -0.313 0.000 3.793 0.025 H51 #24 C8 #6 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025 H51 #24 C11 #9 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025 H51 #24 C12 #10 3.068 0.120 0.314 -0.195 0.000 3.793 0.025 H51 #24 C4 #11 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 H51 #24 C6 #13 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028 H52 #25 S1 #1 4.350 -0.034 0.012 -0.046 0.000 3.929 0.044 H52 #25 C3 #4 3.251 0.029 0.163 -0.134 0.000 3.793 0.025 H52 #25 C6 #13 2.573 0.787 1.278 -0.492 0.000 3.599 0.028 H53 #26 C2 #3 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025 H53 #26 C3 #4 3.212 0.043 0.187 -0.145 0.000 3.793 0.025 H53 #26 C7 #5 3.167 0.062 0.221 -0.159 0.000 3.793 0.025 H53 #26 C8 #6 3.123 0.084 0.258 -0.174 0.000 3.793 0.025 H53 #26 C9 #7 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025 H53 #26 C12 #10 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025 H53 #26 C6 #13 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H61 #27 S1 #1 3.060 0.407 0.857 -0.450 0.000 3.929 0.044 H61 #27 C2 #3 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025 H61 #27 C3 #4 2.716 0.674 1.100 -0.425 0.000 3.793 0.025 H61 #27 C5 #12 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H62 #28 S1 #1 4.242 -0.037 0.017 -0.054 0.000 3.929 0.044 H62 #28 C3 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025 H62 #28 C5 #12 2.589 0.732 1.205 -0.473 0.000 3.599 0.028 H62 #28 H52 #25 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H62 #28 H53 #26 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H63 #29 S1 #1 3.140 0.269 0.651 -0.381 0.000 3.929 0.044 H63 #29 C3 #4 2.980 0.197 0.432 -0.235 0.000 3.793 0.025 H63 #29 C4 #11 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H63 #29 C5 #12 2.882 0.164 0.402 -0.238 0.000 3.599 0.028 H63 #29 H43 #23 2.742 -0.014 0.059 -0.073 0.000 2.970 0.022 H63 #29 H52 #25 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CIZZUG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32 N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1 C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28 H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077 C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520 N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300 C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -49.57596 Bond Stretching 1.13821 Angle Bending 16.25658 Out-of-Plane Bending -0.68174 Stretch-Bend -1.59318 Bond Torsion Rotatable Bonds 0.05243 Ring Bonds 4.65013 Total Torsion 4.70256 Nonbonded vdW Repulsion 28.17630 vdW Attraction -16.54658 Net vdW 11.62973 Electrostatic -81.02812 RMS gradient = 3.03E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 44 63 0 1.712 1.717 -0.005 0.006 3.589 S1 #1 C5 #5 44 63 0 1.695 1.717 -0.022 0.134 3.589 C2 #2 N3 #3 63 66 0 1.319 1.313 0.006 0.022 8.326 C2 #2 N9 #9 63 10 0 1.377 1.369 0.008 0.030 6.137 N3 #3 C4 #4 66 64 0 1.384 1.369 0.015 0.071 4.456 C4 #4 C5 #5 64 63 0 1.373 1.377 -0.004 0.009 7.118 C4 #4 H4 #15 64 5 0 1.084 1.080 0.004 0.007 5.506 C5 #5 N6 #6 63 45 0 1.427 1.411 0.016 0.092 5.119 N6 #6 O7 #7 45 32 0 1.237 1.233 0.004 0.009 9.420 N6 #6 O8 #8 45 32 0 1.239 1.233 0.006 0.020 9.420 N9 #9 C10 #10 10 3 0 1.400 1.369 0.031 0.376 5.829 N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.037 4.664 C10 #10 N11 #11 3 10 0 1.395 1.369 0.026 0.265 5.829 C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.011 12.950 N11 #11 C12 #12 10 1 0 1.433 1.436 -0.003 0.002 4.664 N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.003 6.663 C12 #12 C13 #13 1 1 0 1.519 1.508 0.011 0.037 4.258 C12 #12 H121 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C12 #12 H122 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #13 H132 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.1382 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.546 88.495 1.051 0.047 1.962 S1 C2 #2 N3 44 63 66 0 115.368 114.516 0.852 0.013 0.854 S1 C2 #2 N9 44 63 10 0 122.007 115.732 6.275 0.918 1.112 N3 C2 #2 N9 66 63 10 0 122.624 127.617 -4.993 0.555 0.981 C2 N3 #3 C4 63 66 64 0 109.739 103.779 5.960 0.900 1.206 N3 C4 #4 C5 66 64 63 0 114.522 111.621 2.901 0.188 1.038 N3 C4 #4 H4 66 64 5 0 119.399 120.478 -1.079 0.018 0.699 C5 C4 #4 H4 63 64 5 0 126.079 126.170 -0.091 0.000 0.501 S1 C5 #5 C4 44 63 64 0 110.824 108.480 2.344 0.101 0.853 S1 C5 #5 N6 44 63 45 0 122.231 114.633 7.598 1.348 1.125 C4 C5 #5 N6 64 63 45 0 126.945 122.725 4.220 0.356 0.940 C5 N6 #6 O7 63 45 32 0 118.442 116.765 1.677 0.081 1.335 C5 N6 #6 O8 63 45 32 0 116.141 116.765 -0.624 0.011 1.335 O7 N6 #6 O8 32 45 32 0 125.417 128.036 -2.619 0.225 1.467 C2 N9 #9 C10 63 10 3 0 126.096 115.381 10.715 2.540 1.091 C2 N9 #9 C13 63 10 1 0 123.511 122.185 1.326 0.036 0.949 C10 N9 #9 C13 3 10 1 0 110.240 119.600 -9.360 1.680 0.821 N9 C10 #10 N11 10 3 10 0 107.484 114.923 -7.439 2.057 1.612 N9 C10 #10 O14 10 3 7 0 130.623 127.152 3.471 0.234 0.907 N11 C10 #10 O14 10 3 7 0 121.888 127.152 -5.264 0.571 0.907 C10 N11 #11 C12 3 10 1 0 110.678 119.600 -8.922 1.522 0.821 C10 N11 #11 H11 3 10 28 0 118.406 120.277 -1.871 0.045 0.575 C12 N11 #11 H11 1 10 28 0 125.760 120.066 5.694 0.377 0.552 N11 C12 #12 C13 10 1 1 0 103.569 109.960 -6.391 0.982 1.050 N11 C12 #12 H121 10 1 5 0 110.647 107.646 3.001 0.143 0.740 N11 C12 #12 H122 10 1 5 0 107.837 107.646 0.191 0.001 0.740 C13 C12 #12 H121 1 1 5 0 113.460 110.549 2.911 0.116 0.636 C13 C12 #12 H122 1 1 5 0 111.428 110.549 0.879 0.011 0.636 H121 C12 #12 H122 5 1 5 0 109.631 108.836 0.795 0.007 0.516 N9 C13 #13 C12 10 1 1 0 103.901 109.960 -6.059 0.881 1.050 N9 C13 #13 H131 10 1 5 0 108.257 107.646 0.611 0.006 0.740 N9 C13 #13 H132 10 1 5 0 111.536 107.646 3.890 0.239 0.740 C12 C13 #13 H131 1 1 5 0 111.147 110.549 0.598 0.005 0.636 C12 C13 #13 H132 1 1 5 0 112.113 110.549 1.564 0.034 0.636 H131 C13 #13 H132 5 1 5 0 109.715 108.836 0.879 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 16.2566 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.546 1.051 -0.005 -0.008 0.591 C5 S1 #1 C2 63 44 63 0 89.546 1.051 -0.022 -0.035 0.591 S1 C2 #2 N3 44 63 66 0 115.368 0.852 -0.005 -0.006 0.542 N3 C2 #2 S1 66 63 44 0 115.368 0.852 0.006 0.005 0.365 S1 C2 #2 N9 44 63 10 0 122.007 6.275 -0.005 -0.038 0.500 N9 C2 #2 S1 10 63 44 0 122.007 6.275 0.008 0.039 0.300 N3 C2 #2 N9 66 63 10 0 122.624 -4.993 0.006 -0.023 0.300 N9 C2 #2 N3 10 63 66 0 122.624 -4.993 0.008 -0.031 0.300 C2 N3 #3 C4 63 66 64 0 109.739 5.960 0.006 0.020 0.213 C4 N3 #3 C2 64 66 63 0 109.739 5.960 0.015 -0.039 -0.173 N3 C4 #4 C5 66 64 63 0 114.522 2.901 0.015 0.009 0.078 C5 C4 #4 N3 63 64 66 0 114.522 2.901 -0.004 -0.005 0.171 N3 C4 #4 H4 66 64 5 0 119.399 -1.079 0.015 -0.019 0.452 H4 C4 #4 N3 5 64 66 0 119.399 -1.079 0.004 -0.001 0.113 C5 C4 #4 H4 63 64 5 0 126.079 -0.091 -0.004 0.000 0.345 H4 C4 #4 C5 5 64 63 0 126.079 -0.091 0.004 0.000 0.086 S1 C5 #5 C4 44 63 64 0 110.824 2.344 -0.022 -0.076 0.581 C4 C5 #5 S1 64 63 44 0 110.824 2.344 -0.004 -0.010 0.426 S1 C5 #5 N6 44 63 45 0 122.231 7.598 -0.022 -0.213 0.500 N6 C5 #5 S1 45 63 44 0 122.231 7.598 0.016 0.092 0.300 C4 C5 #5 N6 64 63 45 0 126.945 4.220 -0.004 -0.013 0.300 N6 C5 #5 C4 45 63 64 0 126.945 4.220 0.016 0.051 0.300 C5 N6 #6 O7 63 45 32 0 118.442 1.677 0.016 0.020 0.300 O7 N6 #6 C5 32 45 63 0 118.442 1.677 0.004 0.005 0.300 C5 N6 #6 O8 63 45 32 0 116.141 -0.624 0.016 -0.008 0.300 O8 N6 #6 C5 32 45 63 0 116.141 -0.624 0.006 -0.003 0.300 O7 N6 #6 O8 32 45 32 0 125.417 -2.619 0.004 -0.007 0.300 O8 N6 #6 O7 32 45 32 0 125.417 -2.619 0.006 -0.011 0.300 C2 N9 #9 C10 63 10 3 0 126.096 10.715 0.008 0.067 0.300 C10 N9 #9 C2 3 10 63 0 126.096 10.715 0.031 0.249 0.300 C2 N9 #9 C13 63 10 1 0 123.511 1.326 0.008 0.008 0.300 C13 N9 #9 C2 1 10 63 0 123.511 1.326 0.011 0.011 0.300 C10 N9 #9 C13 3 10 1 0 110.240 -9.360 0.031 -0.247 0.340 C13 N9 #9 C10 1 10 3 0 110.240 -9.360 0.011 0.005 -0.021 N9 C10 #10 N11 10 3 10 0 107.484 -7.439 0.031 -0.606 1.050 N11 C10 #10 N9 10 3 10 0 107.484 -7.439 0.026 -0.506 1.050 N9 C10 #10 O14 10 3 7 0 130.623 3.471 0.031 0.095 0.353 O14 C10 #10 N9 7 3 10 0 130.623 3.471 -0.003 -0.023 0.771 N11 C10 #10 O14 10 3 7 0 121.888 -5.264 0.026 -0.120 0.353 O14 C10 #10 N11 7 3 10 0 121.888 -5.264 -0.003 0.035 0.771 C10 N11 #11 C12 3 10 1 0 110.678 -8.922 0.026 -0.197 0.340 C12 N11 #11 C10 1 10 3 0 110.678 -8.922 -0.003 -0.001 -0.021 C10 N11 #11 H11 3 10 28 0 118.406 -1.871 0.026 -0.017 0.137 H11 N11 #11 C10 28 10 3 0 118.406 -1.871 -0.003 0.001 0.066 C12 N11 #11 H11 1 10 28 0 125.760 5.694 -0.003 -0.006 0.155 H11 N11 #11 C12 28 10 1 0 125.760 5.694 -0.003 0.002 -0.051 N11 C12 #12 C13 10 1 1 0 103.569 -6.391 -0.003 0.014 0.338 C13 C12 #12 N11 1 1 10 0 103.569 -6.391 0.011 -0.033 0.187 N11 C12 #12 H121 10 1 5 0 110.647 3.001 -0.003 -0.005 0.261 H121 C12 #12 N11 5 1 10 0 110.647 3.001 -0.001 0.000 0.043 N11 C12 #12 H122 10 1 5 0 107.837 0.191 -0.003 0.000 0.261 H122 C12 #12 N11 5 1 10 0 107.837 0.191 0.002 0.000 0.043 C13 C12 #12 H121 1 1 5 0 113.460 2.911 0.011 0.018 0.227 H121 C12 #12 C13 5 1 1 0 113.460 2.911 -0.001 0.000 0.070 C13 C12 #12 H122 1 1 5 0 111.428 0.879 0.011 0.006 0.227 H122 C12 #12 C13 5 1 1 0 111.428 0.879 0.002 0.000 0.070 H121 C12 #12 H122 5 1 5 0 109.631 0.795 -0.001 0.000 0.115 H122 C12 #12 H121 5 1 5 0 109.631 0.795 0.002 0.000 0.115 N9 C13 #13 C12 10 1 1 0 103.901 -6.059 0.011 -0.055 0.338 C12 C13 #13 N9 1 1 10 0 103.901 -6.059 0.011 -0.032 0.187 N9 C13 #13 H131 10 1 5 0 108.257 0.611 0.011 0.004 0.261 H131 C13 #13 N9 5 1 10 0 108.257 0.611 0.003 0.000 0.043 N9 C13 #13 H132 10 1 5 0 111.536 3.890 0.011 0.027 0.261 H132 C13 #13 N9 5 1 10 0 111.536 3.890 0.001 0.001 0.043 C12 C13 #13 H131 1 1 5 0 111.147 0.598 0.011 0.004 0.227 H131 C13 #13 C12 5 1 1 0 111.147 0.598 0.003 0.000 0.070 C12 C13 #13 H132 1 1 5 0 112.113 1.564 0.011 0.010 0.227 H132 C13 #13 C12 5 1 1 0 112.113 1.564 0.001 0.000 0.070 H131 C13 #13 H132 5 1 5 0 109.715 0.879 0.003 0.001 0.115 H132 C13 #13 H131 5 1 5 0 109.715 0.879 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5932 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 N9 #9 44 63 66 10 0.414 0.000 0.050 S1 C2 N9 N3 #3 44 63 10 66 -0.441 0.000 0.050 N3 C2 N9 S1 #1 66 63 10 44 0.444 0.000 0.050 N3 C4 C5 H4 #15 66 64 63 5 0.000 0.000 0.043 N3 C4 H4 C5 #5 66 64 5 63 0.000 0.000 0.043 C5 C4 H4 N3 #3 63 64 5 66 0.000 0.000 0.043 S1 C5 C4 N6 #6 44 63 64 45 0.000 0.000 0.050 S1 C5 N6 C4 #4 44 63 45 64 0.058 0.000 0.050 C4 C5 N6 S1 #1 64 63 45 44 -0.061 0.000 0.050 C5 N6 O7 O8 #8 63 45 32 32 0.057 0.000 0.150 C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150 O7 N6 O8 C5 #5 32 45 32 63 0.062 0.000 0.150 C2 N9 C10 C13 #13 63 10 3 1 4.114 -0.007 -0.020 C2 N9 C13 C10 #10 63 10 1 3 -3.986 -0.007 -0.020 C10 N9 C13 C2 #2 3 10 1 63 3.542 -0.006 -0.020 N9 C10 N11 O14 #14 10 3 10 7 0.648 0.001 0.113 N9 C10 O14 N11 #11 10 3 7 10 -0.814 0.002 0.113 N11 C10 O14 N9 #9 10 3 7 10 0.727 0.001 0.113 C10 N11 C12 H11 #16 3 10 1 28 20.875 -0.191 -0.020 C10 N11 H11 C12 #12 3 10 28 1 -22.272 -0.217 -0.020 C12 N11 H11 C10 #10 1 10 28 3 24.257 -0.258 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6817 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.355 0.000 0.000 7.000 0.000 S1 C2 #2 N9 #9 C10 44 63 10 3 0 -3.727 0.025 0.000 6.000 0.000 S1 C2 #2 N9 #9 C13 44 63 10 1 0 -178.791 0.003 0.000 6.000 0.000 S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.013 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.954 0.000 0.000 7.000 0.000 S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.290 0.000 0.000 1.800 0.000 S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.773 0.000 0.000 1.800 0.000 C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.152 0.000 0.000 7.000 0.000 C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.910 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.232 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.822 0.000 0.000 7.000 0.000 C2 N9 #9 C10 #10 N11 63 10 3 10 0 -178.200 0.006 0.000 6.000 0.000 C2 N9 #9 C10 #10 O14 63 10 3 7 0 2.653 0.013 0.000 6.000 0.000 C2 N9 #9 C13 #13 C12 63 10 1 1 0 -170.244 0.019 0.000 0.000 0.300 C2 N9 #9 C13 #13 H131 63 10 1 5 0 71.527 0.026 0.000 0.000 0.300 C2 N9 #9 C13 #13 H132 63 10 1 5 0 -49.276 0.023 0.000 0.000 0.300 N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.303 0.000 0.000 7.000 0.000 N3 C2 #2 N9 #9 C10 66 63 10 3 0 176.797 0.019 0.000 6.000 0.000 N3 C2 #2 N9 #9 C13 66 63 10 1 0 1.733 0.005 0.000 6.000 0.000 N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.922 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.864 0.000 0.000 7.000 0.000 C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.638 0.000 0.000 1.800 0.000 C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.299 0.000 0.000 1.800 0.000 C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.815 0.000 0.000 7.000 0.000 N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.019 0.000 0.000 7.000 0.000 N9 C10 #10 N11 #11 C12 10 3 10 1 5 -11.071 0.221 0.000 6.000 0.000 N9 C10 #10 N11 #11 H11 10 3 10 28 0 -167.174 0.312 0.000 3.495 1.291 N9 C13 #13 C12 #12 N11 10 1 1 10 5 -19.541 1.245 0.200 -0.800 1.500 N9 C13 #13 C12 #12 H121 10 1 1 5 0 -139.552 0.325 0.000 0.000 0.427 N9 C13 #13 C12 #12 H122 10 1 1 5 0 96.132 0.281 0.000 0.000 0.427 C10 N9 #9 C13 #13 C12 3 10 1 1 5 14.005 0.000 0.000 0.000 0.000 C10 N9 #9 C13 #13 H131 3 10 1 5 0 -104.224 0.507 -2.099 1.363 0.021 C10 N9 #9 C13 #13 H132 3 10 1 5 0 134.974 0.392 -2.099 1.363 0.021 C10 N11 #11 C12 #12 C13 3 10 1 1 5 19.230 0.000 0.000 0.000 0.000 C10 N11 #11 C12 #12 H121 3 10 1 5 0 141.140 0.319 -2.099 1.363 0.021 C10 N11 #11 C12 #12 H122 3 10 1 5 0 -98.965 0.459 -2.099 1.363 0.021 N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.585 0.012 0.000 6.000 0.000 N11 C12 #12 C13 #13 H131 10 1 1 5 0 96.676 0.287 0.000 0.000 0.427 N11 C12 #12 C13 #13 H132 10 1 1 5 0 -140.121 0.319 0.000 0.000 0.427 C12 N11 #11 C10 #10 O14 1 10 3 7 0 168.166 0.248 -0.319 6.294 -0.147 C13 N9 #9 C10 #10 O14 1 10 3 7 0 178.269 0.005 -0.319 6.294 -0.147 C13 C12 #12 N11 #11 H11 1 1 10 28 0 173.183 0.007 0.552 -0.380 0.326 O14 C10 #10 N11 #11 H11 7 3 10 28 0 12.064 1.226 1.435 4.975 -0.454 H11 N11 #11 C12 #12 H121 28 10 1 5 0 -64.907 -0.434 -0.616 0.000 0.274 H11 N11 #11 C12 #12 H122 28 10 1 5 0 54.988 -0.480 -0.616 0.000 0.274 H121 C12 #12 C13 #13 H131 5 1 1 5 0 -23.335 0.266 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 99.868 -0.993 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H131 5 1 1 5 0 -147.651 -0.199 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H132 5 1 1 5 0 -24.448 0.236 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.7026 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.346 11.630 28.176 -16.547 -81.028 0.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.411 4.115 0.069 N6 #6 N3 #3 3.692 -0.063 0.116 -0.180 -36.124 3.850 0.068 O7 #7 S1 #1 2.940 3.018 4.998 -1.980 3.465 4.075 0.120 O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.159 3.955 0.064 O7 #7 C4 #4 3.584 -0.024 0.220 -0.245 -2.751 3.955 0.064 O8 #8 S1 #1 3.841 -0.100 0.253 -0.353 2.663 4.075 0.120 O8 #8 N3 #3 4.161 -0.047 0.012 -0.059 23.179 3.620 0.074 O8 #8 C4 #4 2.798 2.028 3.231 -1.204 -3.511 3.955 0.064 N9 #9 C4 #4 3.530 0.041 0.376 -0.335 -2.278 4.055 0.068 N9 #9 C5 #5 3.754 -0.046 0.179 -0.225 -3.332 4.055 0.068 C10 #10 S1 #1 3.127 2.201 3.943 -1.741 -4.327 4.198 0.129 C10 #10 N3 #3 3.676 -0.063 0.110 -0.172 -26.075 3.823 0.067 C10 #10 C4 #4 4.680 -0.044 0.012 -0.056 3.739 4.095 0.067 C10 #10 C5 #5 4.578 -0.049 0.016 -0.064 5.941 4.095 0.067 N11 #11 S1 #1 4.498 -0.109 0.048 -0.156 4.265 4.162 0.130 N11 #11 C2 #2 3.590 0.008 0.308 -0.300 -22.086 4.055 0.068 C12 #12 S1 #1 4.996 -0.067 0.012 -0.079 -1.580 4.180 0.128 C12 #12 C2 #2 3.667 -0.017 0.248 -0.265 8.890 4.075 0.067 C12 #12 N3 #3 4.325 -0.045 0.012 -0.057 -12.878 3.795 0.067 C13 #13 S1 #1 4.071 -0.125 0.179 -0.305 -1.451 4.180 0.128 C13 #13 N3 #3 2.889 0.858 1.647 -0.789 -14.376 3.795 0.067 C13 #13 C4 #4 4.256 -0.062 0.038 -0.100 1.787 4.075 0.067 O14 #14 S1 #1 2.961 2.349 4.029 -1.681 5.029 4.040 0.113 O14 #14 C2 #2 3.011 0.674 1.342 -0.668 -20.504 3.916 0.061 O14 #14 C12 #12 3.473 -0.046 0.173 -0.218 -12.093 3.747 0.067 O14 #14 C13 #13 3.530 -0.055 0.141 -0.196 -11.899 3.747 0.067 H4 #15 S1 #1 3.590 -0.022 0.138 -0.160 -0.821 3.929 0.044 H4 #15 C2 #2 3.219 0.040 0.183 -0.143 5.053 3.793 0.025 H4 #15 N6 #6 2.881 0.222 0.487 -0.265 12.235 3.667 0.028 H4 #15 O8 #8 2.684 0.219 0.520 -0.301 -9.475 3.368 0.034 H11 #16 C13 #13 3.307 -0.033 0.029 -0.062 8.238 3.276 0.033 H11 #16 O14 #14 2.532 -0.018 0.012 -0.030 -20.340 2.443 0.019 H121 #17 N9 #9 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030 H121 #17 C10 #10 3.189 0.010 0.138 -0.128 0.000 3.633 0.027 H121 #17 H11 #16 2.611 -0.016 0.049 -0.065 0.000 2.792 0.021 H122 #18 N9 #9 2.908 0.123 0.345 -0.223 0.000 3.563 0.030 H122 #18 C10 #10 2.886 0.185 0.429 -0.245 0.000 3.633 0.027 H122 #18 H11 #16 2.520 -0.007 0.076 -0.082 0.000 2.792 0.021 H131 #19 C2 #2 2.855 0.366 0.675 -0.310 0.000 3.793 0.025 H131 #19 N3 #3 3.035 -0.009 0.123 -0.132 0.000 3.368 0.034 H131 #19 C10 #10 2.941 0.132 0.348 -0.216 0.000 3.633 0.027 H131 #19 N11 #11 2.895 0.133 0.362 -0.229 0.000 3.563 0.030 H131 #19 H121 #17 2.385 0.120 0.299 -0.179 0.000 2.970 0.022 H131 #19 H122 #18 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022 H132 #20 C2 #2 2.763 0.551 0.933 -0.381 0.000 3.793 0.025 H132 #20 N3 #3 2.777 0.112 0.348 -0.235 0.000 3.368 0.034 H132 #20 C10 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027 H132 #20 N11 #11 3.206 -0.007 0.111 -0.118 0.000 3.563 0.030 H132 #20 H121 #17 2.825 -0.019 0.041 -0.060 0.000 2.970 0.022 H132 #20 H122 #18 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COBKIN01 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7 N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22 C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1 C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570 N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042 C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000 C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100 H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.80521 Bond Stretching 1.21077 Angle Bending 4.80035 Out-of-Plane Bending -0.38826 Stretch-Bend 0.33289 Bond Torsion Rotatable Bonds 0.63506 Ring Bonds 3.96228 Total Torsion 4.59734 Nonbonded vdW Repulsion 30.81201 vdW Attraction -19.69430 Net vdW 11.11771 Electrostatic -11.86558 RMS gradient = 2.01E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #5 6 8 0 1.459 1.450 0.009 0.030 5.059 O1 #1 C7 #13 6 1 0 1.423 1.418 0.005 0.008 5.047 O2 #2 C3 #9 7 3 0 1.225 1.222 0.003 0.006 12.950 O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.039 5.801 O3 #3 C5 #11 6 1 0 1.434 1.418 0.016 0.085 5.047 O4 #4 C4 #10 7 3 0 1.225 1.222 0.003 0.008 12.950 N1 #5 C1 #7 8 22 0 1.500 1.457 0.043 0.510 4.223 N1 #5 C2 #8 8 22 0 1.454 1.457 -0.003 0.003 4.223 N2 #6 C3 #9 10 3 0 1.369 1.369 0.000 0.000 5.829 N2 #6 H1 #14 10 28 0 1.013 1.015 -0.002 0.003 6.663 N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.011 6.663 C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.117 3.969 C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.207 4.593 C1 #7 C4 #10 22 3 0 1.487 1.465 0.022 0.147 4.593 C2 #8 H3 #16 22 5 0 1.084 1.082 0.002 0.002 5.191 C2 #8 H4 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 C5 #11 C6 #12 1 1 0 1.517 1.508 0.009 0.026 4.258 C5 #11 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #11 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H10 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H11 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2108 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 C7 8 6 1 0 108.075 105.422 2.653 0.247 1.629 C4 O3 #3 C5 3 6 1 0 115.539 108.055 7.484 1.074 0.923 O1 N1 #5 C1 6 8 22 0 110.310 107.100 3.210 0.322 1.456 O1 N1 #5 C2 6 8 22 0 107.503 107.100 0.403 0.005 1.456 C1 N1 #5 C2 22 8 22 3 61.907 57.087 4.820 0.103 0.209 C3 N2 #6 H1 3 10 28 0 119.255 120.277 -1.022 0.013 0.575 C3 N2 #6 H2 3 10 28 0 117.974 120.277 -2.303 0.068 0.575 H1 N2 #6 H2 28 10 28 0 119.514 115.630 3.884 0.140 0.435 N1 C1 #7 C2 8 22 22 3 57.564 61.507 -3.943 0.062 0.176 N1 C1 #7 C3 8 22 3 0 114.398 112.261 2.137 0.106 1.072 N1 C1 #7 C4 8 22 3 0 117.238 112.261 4.977 0.562 1.072 C2 C1 #7 C3 22 22 3 0 116.968 119.252 -2.284 0.100 0.861 C2 C1 #7 C4 22 22 3 0 118.551 119.252 -0.701 0.009 0.861 C3 C1 #7 C4 3 22 3 0 117.985 122.977 -4.992 0.463 0.819 N1 C2 #8 C1 8 22 22 3 60.529 61.507 -0.978 0.004 0.176 N1 C2 #8 H3 8 22 5 0 118.177 115.758 2.419 0.078 0.621 N1 C2 #8 H4 8 22 5 0 116.308 115.758 0.550 0.004 0.621 C1 C2 #8 H3 22 22 5 0 118.613 117.875 0.738 0.007 0.583 C1 C2 #8 H4 22 22 5 0 118.171 117.875 0.296 0.001 0.583 H3 C2 #8 H4 5 22 5 0 114.558 114.938 -0.380 0.001 0.242 O2 C3 #9 N2 7 3 10 0 121.661 127.152 -5.491 0.622 0.907 O2 C3 #9 C1 7 3 22 0 121.641 121.851 -0.210 0.001 1.093 N2 C3 #9 C1 10 3 22 0 116.691 113.651 3.040 0.213 1.076 O3 C4 #10 O4 6 3 7 0 125.614 124.425 1.189 0.036 1.155 O3 C4 #10 C1 6 3 22 0 111.746 110.826 0.920 0.024 1.276 O4 C4 #10 C1 7 3 22 0 122.631 121.851 0.780 0.014 1.093 O3 C5 #11 C6 6 1 1 0 110.024 108.133 1.891 0.077 0.992 O3 C5 #11 H8 6 1 5 0 111.447 108.577 2.870 0.138 0.781 O3 C5 #11 H9 6 1 5 0 107.007 108.577 -1.570 0.043 0.781 C6 C5 #11 H8 1 1 5 0 111.528 110.549 0.979 0.013 0.636 C6 C5 #11 H9 1 1 5 0 109.623 110.549 -0.926 0.012 0.636 H8 C5 #11 H9 5 1 5 0 107.053 108.836 -1.783 0.036 0.516 C5 C6 #12 H10 1 1 5 0 110.544 110.549 -0.005 0.000 0.636 C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636 C5 C6 #12 H12 1 1 5 0 111.042 110.549 0.493 0.003 0.636 H10 C6 #12 H11 5 1 5 0 108.855 108.836 0.019 0.000 0.516 H10 C6 #12 H12 5 1 5 0 106.866 108.836 -1.970 0.045 0.516 H11 C6 #12 H12 5 1 5 0 108.633 108.836 -0.203 0.000 0.516 O1 C7 #13 H5 6 1 5 0 110.477 108.577 1.900 0.061 0.781 O1 C7 #13 H6 6 1 5 0 110.527 108.577 1.950 0.064 0.781 O1 C7 #13 H7 6 1 5 0 108.265 108.577 -0.312 0.002 0.781 H5 C7 #13 H6 5 1 5 0 110.332 108.836 1.496 0.025 0.516 H5 C7 #13 H7 5 1 5 0 108.546 108.836 -0.290 0.001 0.516 H6 C7 #13 H7 5 1 5 0 108.624 108.836 -0.212 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8004 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 C7 8 6 1 0 108.075 2.653 0.009 0.018 0.300 C7 O1 #1 N1 1 6 8 0 108.075 2.653 0.005 0.010 0.300 C4 O3 #3 C5 3 6 1 0 115.539 7.484 0.010 0.046 0.252 C5 O3 #3 C4 1 6 3 0 115.539 7.484 0.016 -0.045 -0.153 O1 N1 #5 C1 6 8 22 0 110.310 3.210 0.009 0.022 0.300 C1 N1 #5 O1 22 8 6 0 110.310 3.210 0.043 0.103 0.300 O1 N1 #5 C2 6 8 22 0 107.503 0.403 0.009 0.003 0.300 C2 N1 #5 O1 22 8 6 0 107.503 0.403 -0.003 -0.001 0.300 C1 N1 #5 C2 22 8 22 5 61.907 4.820 0.043 0.155 0.300 C2 N1 #5 C1 22 8 22 5 61.907 4.820 -0.003 -0.011 0.300 C3 N2 #6 H1 3 10 28 0 119.255 -1.022 0.000 0.000 0.137 H1 N2 #6 C3 28 10 3 0 119.255 -1.022 -0.002 0.000 0.066 C3 N2 #6 H2 3 10 28 0 117.974 -2.303 0.000 0.000 0.137 H2 N2 #6 C3 28 10 3 0 117.974 -2.303 -0.005 0.002 0.066 H1 N2 #6 H2 28 10 28 0 119.514 3.884 -0.002 -0.002 0.081 H2 N2 #6 H1 28 10 28 0 119.514 3.884 -0.005 -0.004 0.081 N1 C1 #7 C2 8 22 22 5 57.564 -3.943 0.043 -0.127 0.300 C2 C1 #7 N1 22 22 8 5 57.564 -3.943 0.021 -0.061 0.300 N1 C1 #7 C3 8 22 3 0 114.398 2.137 0.043 0.069 0.300 C3 C1 #7 N1 3 22 8 0 114.398 2.137 0.026 0.041 0.300 N1 C1 #7 C4 8 22 3 0 117.238 4.977 0.043 0.160 0.300 C4 C1 #7 N1 3 22 8 0 117.238 4.977 0.022 0.081 0.300 C2 C1 #7 C3 22 22 3 0 116.968 -2.284 0.021 -0.036 0.300 C3 C1 #7 C2 3 22 22 0 116.968 -2.284 0.026 -0.044 0.300 C2 C1 #7 C4 22 22 3 0 118.551 -0.701 0.021 -0.011 0.300 C4 C1 #7 C2 3 22 22 0 118.551 -0.701 0.022 -0.011 0.300 C3 C1 #7 C4 3 22 3 0 117.985 -4.992 0.026 -0.097 0.300 C4 C1 #7 C3 3 22 3 0 117.985 -4.992 0.022 -0.081 0.300 N1 C2 #8 C1 8 22 22 5 60.529 -0.978 -0.003 0.002 0.300 C1 C2 #8 N1 22 22 8 5 60.529 -0.978 0.021 -0.015 0.300 N1 C2 #8 H3 8 22 5 0 118.177 2.419 -0.003 -0.006 0.300 H3 C2 #8 N1 5 22 8 0 118.177 2.419 0.002 0.001 0.100 N1 C2 #8 H4 8 22 5 0 116.308 0.550 -0.003 -0.001 0.300 H4 C2 #8 N1 5 22 8 0 116.308 0.550 0.001 0.000 0.100 C1 C2 #8 H3 22 22 5 0 118.613 0.738 0.021 0.004 0.108 H3 C2 #8 C1 5 22 22 0 118.613 0.738 0.002 0.001 0.181 C1 C2 #8 H4 22 22 5 0 118.171 0.296 0.021 0.002 0.108 H4 C2 #8 C1 5 22 22 0 118.171 0.296 0.001 0.000 0.181 H3 C2 #8 H4 5 22 5 0 114.558 -0.380 0.002 -0.001 0.254 H4 C2 #8 H3 5 22 5 0 114.558 -0.380 0.001 0.000 0.254 O2 C3 #9 N2 7 3 10 0 121.661 -5.491 0.003 -0.027 0.771 N2 C3 #9 O2 10 3 7 0 121.661 -5.491 0.000 0.002 0.353 O2 C3 #9 C1 7 3 22 0 121.641 -0.210 0.003 0.000 0.300 C1 C3 #9 O2 22 3 7 0 121.641 -0.210 0.026 -0.004 0.300 N2 C3 #9 C1 10 3 22 0 116.691 3.040 0.000 -0.001 0.300 C1 C3 #9 N2 22 3 10 0 116.691 3.040 0.026 0.059 0.300 O3 C4 #10 O4 6 3 7 0 125.614 1.189 0.010 0.014 0.494 O4 C4 #10 O3 7 3 6 0 125.614 1.189 0.003 0.005 0.578 O3 C4 #10 C1 6 3 22 0 111.746 0.920 0.010 0.007 0.300 C1 C4 #10 O3 22 3 6 0 111.746 0.920 0.022 0.015 0.300 O4 C4 #10 C1 7 3 22 0 122.631 0.780 0.003 0.002 0.300 C1 C4 #10 O4 22 3 7 0 122.631 0.780 0.022 0.013 0.300 O3 C5 #11 C6 6 1 1 0 110.024 1.891 0.016 0.031 0.417 C6 C5 #11 O3 1 1 6 0 110.024 1.891 0.009 0.008 0.173 O3 C5 #11 H8 6 1 5 0 111.447 2.870 0.016 0.049 0.436 H8 C5 #11 O3 5 1 6 0 111.447 2.870 0.003 0.000 0.013 O3 C5 #11 H9 6 1 5 0 107.007 -1.570 0.016 -0.027 0.436 H9 C5 #11 O3 5 1 6 0 107.007 -1.570 0.002 0.000 0.013 C6 C5 #11 H8 1 1 5 0 111.528 0.979 0.009 0.005 0.227 H8 C5 #11 C6 5 1 1 0 111.528 0.979 0.003 0.001 0.070 C6 C5 #11 H9 1 1 5 0 109.623 -0.926 0.009 -0.005 0.227 H9 C5 #11 C6 5 1 1 0 109.623 -0.926 0.002 0.000 0.070 H8 C5 #11 H9 5 1 5 0 107.053 -1.783 0.003 -0.002 0.115 H9 C5 #11 H8 5 1 5 0 107.053 -1.783 0.002 -0.001 0.115 C5 C6 #12 H10 1 1 5 0 110.544 -0.005 0.009 0.000 0.227 H10 C6 #12 C5 5 1 1 0 110.544 -0.005 0.002 0.000 0.070 C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227 H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070 C5 C6 #12 H12 1 1 5 0 111.042 0.493 0.009 0.003 0.227 H12 C6 #12 C5 5 1 1 0 111.042 0.493 0.002 0.000 0.070 H10 C6 #12 H11 5 1 5 0 108.855 0.019 0.002 0.000 0.115 H11 C6 #12 H10 5 1 5 0 108.855 0.019 0.001 0.000 0.115 H10 C6 #12 H12 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115 H12 C6 #12 H10 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115 H11 C6 #12 H12 5 1 5 0 108.633 -0.203 0.001 0.000 0.115 H12 C6 #12 H11 5 1 5 0 108.633 -0.203 0.002 0.000 0.115 O1 C7 #13 H5 6 1 5 0 110.477 1.900 0.005 0.010 0.436 H5 C7 #13 O1 5 1 6 0 110.477 1.900 0.002 0.000 0.013 O1 C7 #13 H6 6 1 5 0 110.527 1.950 0.005 0.010 0.436 H6 C7 #13 O1 5 1 6 0 110.527 1.950 0.002 0.000 0.013 O1 C7 #13 H7 6 1 5 0 108.265 -0.312 0.005 -0.002 0.436 H7 C7 #13 O1 5 1 6 0 108.265 -0.312 0.000 0.000 0.013 H5 C7 #13 H6 5 1 5 0 110.332 1.496 0.002 0.001 0.115 H6 C7 #13 H5 5 1 5 0 110.332 1.496 0.002 0.001 0.115 H5 C7 #13 H7 5 1 5 0 108.546 -0.290 0.002 0.000 0.115 H7 C7 #13 H5 5 1 5 0 108.546 -0.290 0.000 0.000 0.115 H6 C7 #13 H7 5 1 5 0 108.624 -0.212 0.002 0.000 0.115 H7 C7 #13 H6 5 1 5 0 108.624 -0.212 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3329 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C2 #8 6 8 22 22 -60.453 0.000 0.000 O1 N1 C2 C1 #7 6 8 22 22 58.812 0.000 0.000 C1 N1 C2 O1 #1 22 8 22 6 -67.641 0.000 0.000 C3 N2 H1 H2 #15 3 10 28 28 17.988 -0.135 -0.019 C3 N2 H2 H1 #14 3 10 28 28 -17.763 -0.131 -0.019 H1 N2 H2 C3 #9 28 10 28 3 18.035 -0.135 -0.019 O2 C3 N2 C1 #7 7 3 10 22 -0.860 0.002 0.130 O2 C3 C1 N2 #6 7 3 22 10 0.860 0.002 0.130 N2 C3 C1 O2 #2 10 3 22 7 -0.819 0.002 0.130 O3 C4 O4 C1 #7 6 3 7 22 -0.974 0.003 0.130 O3 C4 C1 O4 #4 6 3 22 7 0.852 0.002 0.130 O4 C4 C1 O3 #3 7 3 22 6 -0.940 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3883 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.553 0.220 0.000 0.000 0.297 O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.883 0.126 0.000 0.000 0.297 O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.493 0.283 0.000 0.000 0.297 O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.136 0.249 0.000 0.000 0.297 O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.606 0.293 0.000 0.000 0.297 O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.867 0.173 0.000 0.000 0.297 O2 C3 #9 N2 #6 H1 7 3 10 28 0 167.293 0.210 1.435 4.975 -0.454 O2 C3 #9 N2 #6 H2 7 3 10 28 0 7.761 1.084 1.435 4.975 -0.454 O2 C3 #9 C1 #7 N1 7 3 22 8 0 -152.054 0.266 0.000 0.400 0.400 O2 C3 #9 C1 #7 C2 7 3 22 22 0 -87.523 0.573 0.000 0.400 0.400 O2 C3 #9 C1 #7 C4 7 3 22 3 0 63.837 0.326 0.000 0.400 0.400 O3 C4 #10 C1 #7 N1 6 3 22 8 0 -77.889 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C2 6 3 22 22 0 -143.893 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C3 6 3 22 3 0 65.207 0.000 0.000 0.000 0.000 O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.816 0.226 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.573 0.005 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.619 0.369 -0.654 1.072 0.279 O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.254 -0.253 0.682 7.184 -0.935 O4 C4 #10 C1 #7 N1 7 3 22 8 0 101.099 0.695 0.000 0.400 0.400 O4 C4 #10 C1 #7 C2 7 3 22 22 0 35.095 0.279 0.000 0.400 0.400 O4 C4 #10 C1 #7 C3 7 3 22 3 0 -115.805 0.719 0.000 0.400 0.400 N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.156 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.247 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.893 0.000 0.000 0.000 0.200 N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.032 0.214 0.000 0.000 0.236 N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.953 0.205 0.000 0.000 0.236 N1 C1 #7 C3 #9 N2 8 22 3 10 0 26.984 0.000 0.000 0.000 0.000 N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.049 0.192 0.000 0.000 0.236 N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.758 0.205 0.000 0.000 0.236 N2 C3 #9 C1 #7 C2 10 3 22 22 0 91.515 0.000 0.000 0.000 0.000 N2 C3 #9 C1 #7 C4 10 3 22 3 0 -117.125 0.000 0.000 0.000 0.000 C1 N1 #5 O1 #1 C7 22 8 6 1 0 134.710 -0.852 0.900 -1.100 -0.500 C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.742 0.272 0.000 0.000 0.297 C1 N1 #5 C2 #8 H4 22 8 22 5 0 -108.997 0.273 0.000 0.000 0.297 C1 C3 #9 N2 #6 H1 22 3 10 28 0 -11.744 0.249 0.000 6.000 0.000 C1 C3 #9 N2 #6 H2 22 3 10 28 0 -171.277 0.138 0.000 6.000 0.000 C1 C4 #10 O3 #3 C5 22 3 6 1 0 178.698 0.003 0.000 5.500 0.000 C2 N1 #5 O1 #1 C7 22 8 6 1 0 -159.480 -0.238 0.900 -1.100 -0.500 C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.564 0.267 0.000 0.000 0.297 C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.046 0.269 0.000 0.000 0.297 C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.919 0.125 0.000 0.000 0.236 C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.904 0.235 0.000 0.000 0.236 C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.651 -0.157 -0.547 0.000 0.320 C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.599 0.419 0.572 0.000 -0.304 C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.319 -0.090 0.572 0.000 -0.304 C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.274 0.235 0.000 0.000 0.236 C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.289 0.129 0.000 0.000 0.236 H8 C5 #11 C6 #12 H10 5 1 1 5 0 179.981 0.000 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.224 -0.808 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.584 -0.862 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.600 -0.862 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.157 -0.807 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.965 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.5973 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.113 11.118 30.812 -19.694 -11.866 0.635 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.092 0.051 0.431 -0.381 8.181 3.558 0.076 O3 #3 O2 #2 3.675 -0.071 0.045 -0.116 21.850 3.526 0.076 O4 #4 O1 #1 3.300 -0.059 0.175 -0.235 10.169 3.526 0.076 O4 #4 O2 #2 3.743 -0.066 0.031 -0.097 28.442 3.493 0.076 N1 #5 O2 #2 3.612 -0.059 0.130 -0.189 16.128 3.805 0.067 N1 #5 O3 #3 3.139 0.257 0.756 -0.499 13.972 3.827 0.069 N1 #5 O4 #4 3.376 0.004 0.296 -0.292 17.236 3.805 0.067 N2 #6 O1 #1 4.051 -0.059 0.025 -0.085 11.661 3.742 0.071 N2 #6 O3 #3 3.633 -0.069 0.104 -0.173 31.017 3.742 0.071 N2 #6 N1 #5 2.794 2.336 3.704 -1.368 29.139 3.962 0.072 C2 #8 O2 #2 3.281 0.044 0.372 -0.328 1.790 3.776 0.066 C2 #8 O3 #3 3.676 -0.064 0.102 -0.166 1.207 3.799 0.067 C2 #8 O4 #4 2.975 0.504 1.121 -0.617 1.971 3.776 0.066 C2 #8 N2 #6 3.351 0.106 0.504 -0.399 2.461 3.938 0.070 C3 #9 O1 #1 3.728 -0.066 0.085 -0.152 -7.476 3.799 0.067 C3 #9 O3 #3 3.031 0.419 1.001 -0.582 -21.900 3.799 0.067 C3 #9 O4 #4 3.476 -0.040 0.186 -0.225 -25.365 3.776 0.066 C4 #10 O1 #1 2.694 2.057 3.292 -1.236 -11.761 3.799 0.067 C4 #10 O2 #2 3.101 0.239 0.711 -0.472 -32.439 3.776 0.066 C4 #10 N2 #6 3.541 -0.016 0.262 -0.279 -39.949 3.938 0.070 C5 #11 O1 #1 4.067 -0.057 0.025 -0.083 -4.065 3.771 0.068 C5 #11 O4 #4 2.712 1.609 2.684 -1.075 -14.389 3.747 0.067 C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.622 3.984 0.070 C5 #11 C1 #7 3.684 -0.049 0.169 -0.218 2.951 3.961 0.068 C5 #11 C3 #9 4.375 -0.052 0.019 -0.071 13.236 3.961 0.068 C6 #12 O1 #1 3.884 -0.066 0.046 -0.112 0.000 3.771 0.068 C6 #12 O4 #4 3.283 0.027 0.342 -0.315 0.000 3.747 0.067 C6 #12 C1 #7 4.386 -0.051 0.018 -0.069 0.000 3.961 0.068 C6 #12 C4 #10 3.131 0.493 1.116 -0.623 0.000 3.961 0.068 C7 #13 O3 #3 3.774 -0.068 0.067 -0.135 -10.455 3.771 0.068 C7 #13 N2 #6 4.460 -0.047 0.013 -0.059 -16.495 3.914 0.070 C7 #13 C1 #7 3.514 0.004 0.300 -0.296 3.092 3.961 0.068 C7 #13 C2 #8 3.568 -0.018 0.250 -0.268 -0.810 3.961 0.068 C7 #13 C3 #9 4.544 -0.044 0.011 -0.055 12.751 3.961 0.068 C7 #13 C4 #10 3.813 -0.064 0.110 -0.174 17.331 3.961 0.068 C7 #13 C6 #12 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068 H1 #14 N1 #5 2.371 -0.001 0.069 -0.071 -21.114 2.657 0.017 H1 #14 C1 #7 2.582 0.278 0.599 -0.321 5.532 3.299 0.033 H1 #14 C2 #8 3.283 -0.033 0.035 -0.068 -1.548 3.299 0.033 H2 #15 O2 #2 2.493 -0.019 0.015 -0.033 -20.654 2.443 0.019 H2 #15 C1 #7 3.351 -0.032 0.027 -0.059 4.281 3.299 0.033 H3 #16 O1 #1 2.446 0.704 1.219 -0.515 -1.796 3.325 0.035 H3 #16 O4 #4 2.738 0.091 0.325 -0.234 -6.788 3.280 0.036 H3 #16 C3 #9 3.494 -0.026 0.045 -0.071 4.427 3.633 0.027 H3 #16 C4 #10 2.772 0.338 0.655 -0.316 6.353 3.633 0.027 H3 #16 C7 #13 3.797 -0.025 0.014 -0.040 2.417 3.599 0.028 H4 #17 O1 #1 3.282 -0.035 0.042 -0.077 -1.345 3.325 0.035 H4 #17 O2 #2 3.267 -0.036 0.038 -0.074 -5.706 3.280 0.036 H4 #17 N2 #6 3.395 -0.027 0.055 -0.081 -7.711 3.563 0.030 H4 #17 C3 #9 2.733 0.411 0.757 -0.347 5.637 3.633 0.027 H4 #17 C4 #10 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027 H5 #18 O3 #3 3.412 -0.034 0.025 -0.060 0.000 3.325 0.035 H5 #18 N1 #5 2.589 0.892 1.417 -0.525 0.000 3.667 0.028 H5 #18 C1 #7 3.531 -0.027 0.039 -0.066 0.000 3.633 0.027 H5 #18 C4 #10 3.791 -0.026 0.016 -0.042 0.000 3.633 0.027 H6 #19 N1 #5 2.591 0.886 1.409 -0.523 0.000 3.667 0.028 H6 #19 C2 #8 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027 H7 #20 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H8 #21 O4 #4 2.444 0.612 1.097 -0.485 0.000 3.280 0.036 H8 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027 H9 #22 C4 #10 3.228 0.001 0.119 -0.118 0.000 3.633 0.027 H10 #23 O1 #1 3.653 -0.028 0.010 -0.038 0.000 3.325 0.035 H10 #23 O3 #3 2.653 0.219 0.525 -0.306 0.000 3.325 0.035 H10 #23 C4 #10 3.538 -0.027 0.038 -0.065 0.000 3.633 0.027 H10 #23 C7 #13 3.684 -0.027 0.021 -0.048 0.000 3.599 0.028 H10 #23 H8 #21 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #23 H9 #22 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H11 #24 O3 #3 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H11 #24 H8 #21 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H11 #24 H9 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H12 #25 O1 #1 3.407 -0.034 0.026 -0.060 0.000 3.325 0.035 H12 #25 O3 #3 2.713 0.146 0.411 -0.265 0.000 3.325 0.035 H12 #25 O4 #4 2.824 0.036 0.228 -0.192 0.000 3.280 0.036 H12 #25 C4 #10 2.940 0.133 0.350 -0.217 0.000 3.633 0.027 H12 #25 H8 #21 2.538 0.028 0.149 -0.120 0.000 2.970 0.022 H12 #25 H9 #22 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COCXUN RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9 H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663 N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556 H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.42247 Bond Stretching 2.56466 Angle Bending 8.73352 Out-of-Plane Bending 0.00000 Stretch-Bend 1.17282 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -1.52000 Total Torsion -1.52000 Nonbonded vdW Repulsion 63.16441 vdW Attraction -28.69214 Net vdW 34.47227 Electrostatic -21.00081 RMS gradient = 1.47E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 2 1 1.489 1.468 0.021 0.141 4.565 C1 #1 C9 #9 3 37 1 1.491 1.457 0.034 0.351 4.488 C1 #1 N2 #14 3 9 0 1.297 1.290 0.007 0.035 10.077 C2 #2 C3 #3 2 2 0 1.335 1.333 0.002 0.002 9.505 C2 #2 H2 #17 2 5 0 1.086 1.083 0.003 0.003 5.170 C3 #3 C4 #4 2 3 1 1.489 1.468 0.021 0.142 4.565 C3 #3 H3 #18 2 5 0 1.086 1.083 0.003 0.003 5.170 C4 #4 C10 #10 3 37 1 1.491 1.457 0.034 0.351 4.488 C4 #4 N4 #16 3 9 0 1.297 1.290 0.007 0.035 10.077 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573 C5 #5 C10 #10 37 37 0 1.406 1.374 0.032 0.388 5.573 C5 #5 H5 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #6 C7 #7 37 37 0 1.391 1.374 0.017 0.107 5.573 C6 #6 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.178 5.573 C7 #7 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #8 C9 #9 37 37 0 1.406 1.374 0.032 0.389 5.573 C8 #8 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.228 5.573 C11 #11 N1 #13 4 42 0 1.159 1.160 -0.001 0.003 16.582 C11 #11 N2 #14 4 9 1 1.337 1.338 -0.001 0.001 7.041 C12 #12 N3 #15 4 42 0 1.159 1.160 -0.001 0.003 16.582 C12 #12 N4 #16 4 9 1 1.337 1.338 -0.001 0.001 7.041 TOTAL BOND STRAIN ENERGY = 2.5647 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 2 3 37 2 115.778 112.935 2.843 0.169 0.973 C2 C1 #1 N2 2 3 9 1 125.732 122.253 3.479 0.215 0.831 C9 C1 #1 N2 37 3 9 1 118.490 119.569 -1.079 0.026 0.997 C1 C2 #2 C3 3 2 2 1 122.857 111.297 11.560 1.468 0.545 C1 C2 #2 H2 3 2 5 1 118.288 117.291 0.997 0.011 0.487 C3 C2 #2 H2 2 2 5 0 118.855 121.004 -2.149 0.055 0.535 C2 C3 #3 C4 2 2 3 1 122.856 111.297 11.559 1.468 0.545 C2 C3 #3 H3 2 2 5 0 118.858 121.004 -2.146 0.055 0.535 C4 C3 #3 H3 3 2 5 1 118.285 117.291 0.994 0.010 0.487 C3 C4 #4 C10 2 3 37 2 115.779 112.935 2.844 0.169 0.973 C3 C4 #4 N4 2 3 9 1 125.732 122.253 3.479 0.215 0.831 C10 C4 #4 N4 37 3 9 1 118.489 119.569 -1.080 0.026 0.997 C6 C5 #5 C10 37 37 37 0 120.647 119.977 0.670 0.007 0.669 C6 C5 #5 H5 37 37 5 0 118.513 120.571 -2.058 0.053 0.563 C10 C5 #5 H5 37 37 5 0 120.841 120.571 0.270 0.001 0.563 C5 C6 #6 C7 37 37 37 0 119.892 119.977 -0.085 0.000 0.669 C5 C6 #6 H6 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C7 C6 #6 H6 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C6 C7 #7 C8 37 37 37 0 119.891 119.977 -0.086 0.000 0.669 C6 C7 #7 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563 C8 C7 #7 H7 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C7 C8 #8 C9 37 37 37 0 120.648 119.977 0.671 0.007 0.669 C7 C8 #8 H8 37 37 5 0 118.515 120.571 -2.056 0.053 0.563 C9 C8 #8 H8 37 37 5 0 120.837 120.571 0.266 0.001 0.563 C1 C9 #9 C8 3 37 37 1 119.175 114.475 4.700 0.374 0.798 C1 C9 #9 C10 3 37 37 1 121.368 114.475 6.893 0.791 0.798 C8 C9 #9 C10 37 37 37 0 119.458 119.977 -0.519 0.004 0.669 C4 C10 #10 C5 3 37 37 1 119.174 114.475 4.699 0.374 0.798 C4 C10 #10 C9 3 37 37 1 121.362 114.475 6.887 0.790 0.798 C5 C10 #10 C9 37 37 37 0 119.464 119.977 -0.513 0.004 0.669 N1 C11 #11 N2 42 4 9 1 178.612 180.000 -1.388 0.023 0.537 N3 C12 #12 N4 42 4 9 1 178.614 180.000 -1.386 0.023 0.537 C1 N2 #14 C11 3 9 4 1 120.111 113.272 6.839 1.166 1.194 C4 N4 #16 C12 3 9 4 1 120.111 113.272 6.839 1.166 1.194 TOTAL ANGLE STRAIN ENERGY = 8.7335 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 2 3 37 3 115.778 2.843 0.021 0.045 0.300 C9 C1 #1 C2 37 3 2 3 115.778 2.843 0.034 0.073 0.300 C2 C1 #1 N2 2 3 9 1 125.732 3.479 0.021 0.042 0.227 N2 C1 #1 C2 9 3 2 1 125.732 3.479 0.007 0.037 0.610 C9 C1 #1 N2 37 3 9 2 118.490 -1.079 0.034 -0.028 0.300 N2 C1 #1 C9 9 3 37 2 118.490 -1.079 0.007 -0.006 0.300 C1 C2 #2 C3 3 2 2 2 122.857 11.560 0.021 0.069 0.112 C3 C2 #2 C1 2 2 3 2 122.857 11.560 0.002 0.008 0.155 C1 C2 #2 H2 3 2 5 1 118.288 0.997 0.021 0.014 0.264 H2 C2 #2 C1 5 2 3 1 118.288 0.997 0.003 0.001 0.156 C3 C2 #2 H2 2 2 5 0 118.855 -2.149 0.002 -0.002 0.207 H2 C2 #2 C3 5 2 2 0 118.855 -2.149 0.003 -0.002 0.157 C2 C3 #3 C4 2 2 3 2 122.856 11.559 0.002 0.008 0.155 C4 C3 #3 C2 3 2 2 2 122.856 11.559 0.021 0.069 0.112 C2 C3 #3 H3 2 2 5 0 118.858 -2.146 0.002 -0.002 0.207 H3 C3 #3 C2 5 2 2 0 118.858 -2.146 0.003 -0.002 0.157 C4 C3 #3 H3 3 2 5 1 118.285 0.994 0.021 0.014 0.264 H3 C3 #3 C4 5 2 3 1 118.285 0.994 0.003 0.001 0.156 C3 C4 #4 C10 2 3 37 3 115.779 2.844 0.021 0.045 0.300 C10 C4 #4 C3 37 3 2 3 115.779 2.844 0.034 0.073 0.300 C3 C4 #4 N4 2 3 9 1 125.732 3.479 0.021 0.042 0.227 N4 C4 #4 C3 9 3 2 1 125.732 3.479 0.007 0.037 0.610 C10 C4 #4 N4 37 3 9 2 118.489 -1.080 0.034 -0.028 0.300 N4 C4 #4 C10 9 3 37 2 118.489 -1.080 0.007 -0.006 0.300 C6 C5 #5 C10 37 37 37 0 120.647 0.670 0.022 -0.015 -0.411 C10 C5 #5 C6 37 37 37 0 120.647 0.670 0.032 -0.022 -0.411 C6 C5 #5 H5 37 37 5 0 118.513 -2.058 0.022 -0.028 0.250 H5 C5 #5 C6 5 37 37 0 118.513 -2.058 0.005 -0.007 0.279 C10 C5 #5 H5 37 37 5 0 120.841 0.270 0.032 0.005 0.250 H5 C5 #5 C10 5 37 37 0 120.841 0.270 0.005 0.001 0.279 C5 C6 #6 C7 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411 C7 C6 #6 C5 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411 C5 C6 #6 H6 37 37 5 0 120.002 -0.569 0.022 -0.008 0.250 H6 C6 #6 C5 5 37 37 0 120.002 -0.569 0.004 -0.002 0.279 C7 C6 #6 H6 37 37 5 0 120.105 -0.466 0.017 -0.005 0.250 H6 C6 #6 C7 5 37 37 0 120.105 -0.466 0.004 -0.001 0.279 C6 C7 #7 C8 37 37 37 0 119.891 -0.086 0.017 0.001 -0.411 C8 C7 #7 C6 37 37 37 0 119.891 -0.086 0.022 0.002 -0.411 C6 C7 #7 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250 H7 C7 #7 C6 5 37 37 0 120.107 -0.464 0.004 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 120.002 -0.569 0.022 -0.008 0.250 H7 C7 #7 C8 5 37 37 0 120.002 -0.569 0.004 -0.002 0.279 C7 C8 #8 C9 37 37 37 0 120.648 0.671 0.022 -0.015 -0.411 C9 C8 #8 C7 37 37 37 0 120.648 0.671 0.032 -0.022 -0.411 C7 C8 #8 H8 37 37 5 0 118.515 -2.056 0.022 -0.028 0.250 H8 C8 #8 C7 5 37 37 0 118.515 -2.056 0.005 -0.007 0.279 C9 C8 #8 H8 37 37 5 0 120.837 0.266 0.032 0.005 0.250 H8 C8 #8 C9 5 37 37 0 120.837 0.266 0.005 0.001 0.279 C1 C9 #9 C8 3 37 37 1 119.175 4.700 0.034 0.072 0.179 C8 C9 #9 C1 37 37 3 1 119.175 4.700 0.032 0.082 0.217 C1 C9 #9 C10 3 37 37 1 121.368 6.893 0.034 0.106 0.179 C10 C9 #9 C1 37 37 3 1 121.368 6.893 0.024 0.092 0.217 C8 C9 #9 C10 37 37 37 0 119.458 -0.519 0.032 0.017 -0.411 C10 C9 #9 C8 37 37 37 0 119.458 -0.519 0.024 0.013 -0.411 C4 C10 #10 C5 3 37 37 1 119.174 4.699 0.034 0.072 0.179 C5 C10 #10 C4 37 37 3 1 119.174 4.699 0.032 0.082 0.217 C4 C10 #10 C9 3 37 37 1 121.362 6.887 0.034 0.106 0.179 C9 C10 #10 C4 37 37 3 1 121.362 6.887 0.024 0.092 0.217 C5 C10 #10 C9 37 37 37 0 119.464 -0.513 0.032 0.017 -0.411 C9 C10 #10 C5 37 37 37 0 119.464 -0.513 0.024 0.013 -0.411 C1 N2 #14 C11 3 9 4 2 120.111 6.839 0.007 0.036 0.300 C11 N2 #14 C1 4 9 3 2 120.111 6.839 -0.001 -0.006 0.300 C4 N4 #16 C12 3 9 4 2 120.111 6.839 0.007 0.036 0.300 C12 N4 #16 C4 4 9 3 2 120.111 6.839 -0.001 -0.006 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1728 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C9 N2 #14 2 3 37 9 0.000 0.000 0.130 C2 C1 N2 C9 #9 2 3 9 37 0.000 0.000 0.130 C9 C1 N2 C2 #2 37 3 9 2 0.000 0.000 0.130 C1 C2 C3 H2 #17 3 2 2 5 0.000 0.000 0.012 C1 C2 H2 C3 #3 3 2 5 2 0.000 0.000 0.012 C3 C2 H2 C1 #1 2 2 5 3 0.000 0.000 0.012 C2 C3 C4 H3 #18 2 2 3 5 0.000 0.000 0.012 C2 C3 H3 C4 #4 2 2 5 3 0.000 0.000 0.012 C4 C3 H3 C2 #2 3 2 5 2 0.000 0.000 0.012 C3 C4 C10 N4 #16 2 3 37 9 0.000 0.000 0.130 C3 C4 N4 C10 #10 2 3 9 37 0.000 0.000 0.130 C10 C4 N4 C3 #3 37 3 9 2 0.000 0.000 0.130 C6 C5 C10 H5 #19 37 37 37 5 0.000 0.000 0.015 C6 C5 H5 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #21 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #22 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015 C1 C9 C8 C10 #10 3 37 37 37 0.000 0.000 0.027 C1 C9 C10 C8 #8 3 37 37 37 0.000 0.000 0.027 C8 C9 C10 C1 #1 37 37 37 3 0.000 0.000 0.027 C4 C10 C5 C9 #9 3 37 37 37 0.000 0.000 0.027 C4 C10 C9 C5 #5 3 37 37 37 0.000 0.000 0.027 C5 C10 C9 C4 #4 37 37 37 3 0.000 0.000 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 2 2 3 0 -0.001 0.000 0.000 12.000 0.000 C1 C2 #2 C3 #3 H3 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C1 C9 #9 C8 #8 C7 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C1 C9 #9 C8 #8 H8 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C1 C9 #9 C10 #10 C4 3 37 37 3 0 0.000 0.000 0.000 7.000 0.000 C1 C9 #9 C10 #10 C5 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C2 C1 #1 C9 #9 C8 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000 C2 C1 #1 C9 #9 C10 2 3 37 37 1 0.000 0.000 0.000 2.500 0.000 C2 C1 #1 N2 #14 C11 2 3 9 4 0 0.000 0.000 0.000 16.000 0.000 C2 C3 #3 C4 #4 C10 2 2 3 37 1 0.000 0.000 0.000 2.500 0.000 C2 C3 #3 C4 #4 N4 2 2 3 9 1 -180.000 0.000 0.296 1.514 0.481 C3 C2 #2 C1 #1 C9 2 2 3 37 1 0.001 0.000 0.000 2.500 0.000 C3 C2 #2 C1 #1 N2 2 2 3 9 1 -180.000 0.000 0.296 1.514 0.481 C3 C4 #4 C10 #10 C5 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000 C3 C4 #4 C10 #10 C9 2 3 37 37 1 0.000 0.000 0.000 2.500 0.000 C3 C4 #4 N4 #16 C12 2 3 9 4 0 0.001 0.000 0.000 16.000 0.000 C4 C3 #3 C2 #2 H2 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C4 C10 #10 C5 #5 C6 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C4 C10 #10 C5 #5 H5 3 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C4 C10 #10 C9 #9 C8 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C10 #10 C4 #4 N4 37 37 3 9 1 -0.001 0.000 0.000 2.500 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C9 #9 C1 #1 N2 37 37 3 9 1 0.000 0.000 0.000 2.500 0.000 C9 C1 #1 C2 #2 H2 37 3 2 5 1 -179.999 0.000 0.000 2.500 0.000 C9 C1 #1 N2 #14 C11 37 3 9 4 0 180.000 0.000 0.000 16.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C10 #10 C4 #4 N4 37 37 3 9 1 -180.000 0.000 0.000 2.500 0.000 C9 C10 #10 C5 #5 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C4 #4 C3 #3 H3 37 3 2 5 1 179.998 0.000 0.000 2.500 0.000 C10 C4 #4 N4 #16 C12 37 3 9 4 0 -179.999 0.000 0.000 16.000 0.000 C10 C5 #5 C6 #6 H6 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C10 C9 #9 C1 #1 N2 37 37 3 9 1 180.000 0.000 0.000 2.500 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 N2 C1 #1 C2 #2 H2 9 3 2 5 1 0.001 -0.760 -0.290 1.519 -0.470 N4 C4 #4 C3 #3 H3 9 3 2 5 1 -0.002 -0.760 -0.290 1.519 -0.470 H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.5200 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.471 34.472 63.164 -28.692 -21.001 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.951 1.241 2.188 -0.946 10.133 3.984 0.068 C5 #5 C1 #1 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067 C5 #5 C2 #2 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068 C5 #5 C3 #3 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068 C6 #6 C1 #1 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067 C6 #6 C4 #4 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067 C7 #7 C1 #1 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067 C7 #7 C4 #4 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067 C8 #8 C2 #2 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068 C8 #8 C3 #3 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068 C8 #8 C4 #4 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067 C8 #8 C5 #5 2.782 4.145 6.054 -1.908 1.979 4.193 0.068 C9 #9 C3 #3 2.870 3.034 4.598 -1.564 -0.997 4.193 0.068 C9 #9 C6 #6 2.805 3.817 5.625 -1.808 -1.128 4.193 0.068 C10 #10 C2 #2 2.870 3.034 4.597 -1.563 -0.997 4.193 0.068 C10 #10 C7 #7 2.805 3.818 5.626 -1.808 -1.128 4.193 0.068 C11 #11 C2 #2 2.838 3.249 4.881 -1.631 -7.755 4.174 0.068 C11 #11 C3 #3 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068 C11 #11 C8 #8 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068 C11 #11 C9 #9 3.642 0.036 0.365 -0.329 3.856 4.174 0.068 C11 #11 C10 #10 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068 C12 #12 C2 #2 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068 C12 #12 C3 #3 2.838 3.249 4.881 -1.631 -7.755 4.174 0.068 C12 #12 C5 #5 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068 C12 #12 C9 #9 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068 C12 #12 C10 #10 3.642 0.036 0.365 -0.329 3.856 4.174 0.068 N1 #13 C1 #1 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070 N1 #13 C2 #2 3.528 0.042 0.378 -0.336 7.011 4.055 0.068 N2 #14 C3 #3 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066 N2 #14 C4 #4 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069 N2 #14 C7 #7 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066 N2 #14 C8 #8 2.797 2.476 3.847 -1.371 7.297 4.015 0.066 N2 #14 C10 #10 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066 N3 #15 C3 #3 3.528 0.042 0.378 -0.336 7.011 4.055 0.068 N3 #15 C4 #4 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070 N4 #16 C1 #1 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069 N4 #16 C2 #2 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066 N4 #16 C5 #5 2.797 2.477 3.848 -1.371 7.297 4.015 0.066 N4 #16 C6 #6 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066 N4 #16 C9 #9 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066 H2 #17 C4 #4 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027 H2 #17 C9 #9 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025 H2 #17 C10 #10 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025 H2 #17 C11 #11 2.576 1.122 1.701 -0.578 12.578 3.763 0.025 H2 #17 N1 #13 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030 H2 #17 N2 #14 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031 H3 #18 C1 #1 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027 H3 #18 C9 #9 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025 H3 #18 C10 #10 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025 H3 #18 C12 #12 2.576 1.122 1.701 -0.578 12.578 3.763 0.025 H3 #18 N3 #15 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030 H3 #18 N4 #16 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031 H3 #18 H2 #17 2.383 0.122 0.302 -0.180 2.303 2.970 0.022 H5 #19 C4 #4 2.716 0.446 0.807 -0.361 4.719 3.633 0.027 H5 #19 C7 #7 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #19 C8 #8 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #19 C9 #9 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H5 #19 C12 #12 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025 H5 #19 N4 #16 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031 H6 #20 C8 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #20 C9 #9 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025 H6 #20 C10 #10 3.418 -0.007 0.090 -0.097 0.928 3.793 0.025 H6 #20 H5 #19 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 H7 #21 C5 #5 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #21 C9 #9 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025 H7 #21 C10 #10 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025 H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #22 C1 #1 2.716 0.446 0.807 -0.361 4.719 3.633 0.027 H8 #22 C5 #5 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #22 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H8 #22 C10 #10 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H8 #22 C11 #11 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025 H8 #22 N2 #14 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031 H8 #22 H7 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COGDEH RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3 C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436 C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028 C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 106.99152 Bond Stretching 2.97279 Angle Bending 6.66394 Out-of-Plane Bending 0.00000 Stretch-Bend 1.12810 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.68300 Total Torsion -0.68300 Nonbonded vdW Repulsion 58.29671 vdW Attraction -26.97733 Net vdW 31.31939 Electrostatic 65.59030 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 66 0 1.377 1.368 0.009 0.021 3.874 N1 #1 C1 #7 66 63 0 1.317 1.313 0.004 0.012 8.326 N2 #2 N3 #3 66 65 0 1.327 1.323 0.004 0.007 7.243 N3 #3 N4 #4 65 39 0 1.338 1.339 -0.001 0.001 5.513 N4 #4 N5 #5 39 9 1 1.353 1.337 0.016 0.080 4.685 N4 #4 C1 #7 39 63 0 1.386 1.364 0.022 0.211 6.301 N5 #5 C2 #8 9 3 0 1.302 1.290 0.012 0.100 10.077 N6 #6 C1 #7 9 63 1 1.361 1.345 0.016 0.121 6.824 N6 #6 C3 #9 9 3 0 1.304 1.290 0.014 0.141 10.077 C2 #8 C3 #9 3 3 1 1.535 1.489 0.046 0.608 4.418 C2 #8 C4 #10 3 2 1 1.478 1.468 0.010 0.032 4.565 C3 #9 C7 #13 3 37 1 1.481 1.457 0.024 0.179 4.488 C4 #10 C5 #11 2 2 0 1.336 1.333 0.003 0.008 9.505 C4 #10 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170 C5 #11 C6 #12 2 37 1 1.463 1.449 0.014 0.071 5.007 C5 #11 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170 C6 #12 C7 #13 37 37 0 1.401 1.374 0.027 0.277 5.573 C6 #12 C8 #14 37 37 0 1.401 1.374 0.027 0.280 5.573 C7 #13 C11 #17 37 37 0 1.401 1.374 0.027 0.285 5.573 C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.207 5.573 C8 #14 H8 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.141 5.573 C9 #15 H9 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.159 5.573 C10 #16 H10 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #17 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.9728 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 66 66 63 0 106.340 106.735 -0.395 0.005 1.406 N1 N2 #2 N3 66 66 65 0 111.327 111.306 0.021 0.000 1.932 N2 N3 #3 N4 66 65 39 0 105.166 106.360 -1.194 0.050 1.589 N3 N4 #4 N5 65 39 9 1 122.738 122.487 0.251 0.002 1.170 N3 N4 #4 C1 65 39 63 0 109.903 112.087 -2.184 0.136 1.284 N5 N4 #4 C1 9 39 63 1 127.360 127.725 -0.365 0.003 0.981 N4 N5 #5 C2 39 9 3 1 111.838 108.538 3.300 0.326 1.396 C1 N6 #6 C3 63 9 3 1 115.068 109.989 5.079 0.680 1.247 N1 C1 #7 N4 66 63 39 0 107.265 110.865 -3.600 0.295 1.012 N1 C1 #7 N6 66 63 9 1 131.209 133.020 -1.811 0.066 0.912 N4 C1 #7 N6 39 63 9 1 121.526 121.741 -0.215 0.001 1.068 N5 C2 #8 C3 9 3 3 1 122.872 115.704 7.168 1.123 1.050 N5 C2 #8 C4 9 3 2 1 119.509 122.253 -2.744 0.140 0.831 C3 C2 #8 C4 3 3 2 2 117.619 113.239 4.380 0.390 0.957 N6 C3 #9 C2 9 3 3 1 121.337 115.704 5.633 0.702 1.050 N6 C3 #9 C7 9 3 37 1 120.736 119.569 1.167 0.030 0.997 C2 C3 #9 C7 3 3 37 2 117.927 114.949 2.978 0.177 0.932 C2 C4 #10 C5 3 2 2 1 121.180 111.297 9.883 1.086 0.545 C2 C4 #10 H4 3 2 5 1 116.967 117.291 -0.324 0.001 0.487 C5 C4 #10 H4 2 2 5 0 121.854 121.004 0.850 0.008 0.535 C4 C5 #11 C6 2 2 37 1 122.529 117.508 5.021 0.319 0.598 C4 C5 #11 H5 2 2 5 0 119.566 121.004 -1.438 0.024 0.535 C6 C5 #11 H5 37 2 5 1 117.905 117.423 0.482 0.002 0.491 C5 C6 #12 C7 2 37 37 1 121.443 119.695 1.748 0.047 0.712 C5 C6 #12 C8 2 37 37 1 119.614 119.695 -0.081 0.000 0.712 C7 C6 #12 C8 37 37 37 0 118.943 119.977 -1.034 0.016 0.669 C3 C7 #13 C6 3 37 37 1 119.303 114.475 4.828 0.394 0.798 C3 C7 #13 C11 3 37 37 1 120.177 114.475 5.702 0.546 0.798 C6 C7 #13 C11 37 37 37 0 120.520 119.977 0.543 0.004 0.669 C6 C8 #14 C9 37 37 37 0 120.508 119.977 0.531 0.004 0.669 C6 C8 #14 H8 37 37 5 0 120.801 120.571 0.230 0.001 0.563 C9 C8 #14 H8 37 37 5 0 118.692 120.571 -1.879 0.044 0.563 C8 C9 #15 C10 37 37 37 0 120.172 119.977 0.195 0.001 0.669 C8 C9 #15 H9 37 37 5 0 119.952 120.571 -0.619 0.005 0.563 C10 C9 #15 H9 37 37 5 0 119.876 120.571 -0.695 0.006 0.563 C9 C10 #16 C11 37 37 37 0 119.919 119.977 -0.058 0.000 0.669 C9 C10 #16 H10 37 37 5 0 120.116 120.571 -0.455 0.003 0.563 C11 C10 #16 H10 37 37 5 0 119.965 120.571 -0.606 0.005 0.563 C7 C11 #17 C10 37 37 37 0 119.939 119.977 -0.038 0.000 0.669 C7 C11 #17 H11 37 37 5 0 120.787 120.571 0.216 0.001 0.563 C10 C11 #17 H11 37 37 5 0 119.274 120.571 -1.297 0.021 0.563 TOTAL ANGLE STRAIN ENERGY = 6.6639 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 66 66 63 0 106.340 -0.395 0.009 -0.001 0.077 C1 N1 #1 N2 63 66 66 0 106.340 -0.395 0.004 -0.001 0.234 N1 N2 #2 N3 66 66 65 0 111.327 0.021 0.009 0.000 0.101 N3 N2 #2 N1 65 66 66 0 111.327 0.021 0.004 0.000 0.199 N2 N3 #3 N4 66 65 39 0 105.166 -1.194 0.004 -0.003 0.258 N4 N3 #3 N2 39 65 66 0 105.166 -1.194 -0.001 0.001 0.397 N3 N4 #4 N5 65 39 9 1 122.738 0.251 -0.001 0.000 0.300 N5 N4 #4 N3 9 39 65 1 122.738 0.251 0.016 0.003 0.300 N3 N4 #4 C1 65 39 63 0 109.903 -2.184 -0.001 0.003 0.506 C1 N4 #4 N3 63 39 65 0 109.903 -2.184 0.022 -0.090 0.741 N5 N4 #4 C1 9 39 63 1 127.360 -0.365 0.016 -0.004 0.300 C1 N4 #4 N5 63 39 9 1 127.360 -0.365 0.022 -0.006 0.300 N4 N5 #5 C2 39 9 3 2 111.838 3.300 0.016 0.039 0.300 C2 N5 #5 N4 3 9 39 2 111.838 3.300 0.012 0.030 0.300 C1 N6 #6 C3 63 9 3 2 115.068 5.079 0.016 0.061 0.300 C3 N6 #6 C1 3 9 63 2 115.068 5.079 0.014 0.054 0.300 N1 C1 #7 N4 66 63 39 0 107.265 -3.600 0.004 -0.021 0.525 N4 C1 #7 N1 39 63 66 0 107.265 -3.600 0.022 -0.087 0.436 N1 C1 #7 N6 66 63 9 1 131.209 -1.811 0.004 -0.006 0.300 N6 C1 #7 N1 9 63 66 1 131.209 -1.811 0.016 -0.022 0.300 N4 C1 #7 N6 39 63 9 1 121.526 -0.215 0.022 -0.004 0.300 N6 C1 #7 N4 9 63 39 1 121.526 -0.215 0.016 -0.003 0.300 N5 C2 #8 C3 9 3 3 1 122.872 7.168 0.012 0.064 0.300 C3 C2 #8 N5 3 3 9 1 122.872 7.168 0.046 0.247 0.300 N5 C2 #8 C4 9 3 2 1 119.509 -2.744 0.012 -0.050 0.610 C4 C2 #8 N5 2 3 9 1 119.509 -2.744 0.010 -0.016 0.227 C3 C2 #8 C4 3 3 2 3 117.619 4.380 0.046 0.151 0.300 C4 C2 #8 C3 2 3 3 3 117.619 4.380 0.010 0.033 0.300 N6 C3 #9 C2 9 3 3 1 121.337 5.633 0.014 0.060 0.300 C2 C3 #9 N6 3 3 9 1 121.337 5.633 0.046 0.194 0.300 N6 C3 #9 C7 9 3 37 2 120.736 1.167 0.014 0.012 0.300 C7 C3 #9 N6 37 3 9 2 120.736 1.167 0.024 0.021 0.300 C2 C3 #9 C7 3 3 37 3 117.927 2.978 0.046 0.103 0.300 C7 C3 #9 C2 37 3 3 3 117.927 2.978 0.024 0.054 0.300 C2 C4 #10 C5 3 2 2 2 121.180 9.883 0.010 0.028 0.112 C5 C4 #10 C2 2 2 3 2 121.180 9.883 0.003 0.013 0.155 C2 C4 #10 H4 3 2 5 1 116.967 -0.324 0.010 -0.002 0.264 H4 C4 #10 C2 5 2 3 1 116.967 -0.324 0.002 0.000 0.156 C5 C4 #10 H4 2 2 5 0 121.854 0.850 0.003 0.002 0.207 H4 C4 #10 C5 5 2 2 0 121.854 0.850 0.002 0.001 0.157 C4 C5 #11 C6 2 2 37 2 122.529 5.021 0.003 0.006 0.143 C6 C5 #11 C4 37 2 2 2 122.529 5.021 0.014 0.031 0.172 C4 C5 #11 H5 2 2 5 0 119.566 -1.438 0.003 -0.003 0.207 H5 C5 #11 C4 5 2 2 0 119.566 -1.438 0.004 -0.002 0.157 C6 C5 #11 H5 37 2 5 2 117.905 0.482 0.014 0.005 0.288 H5 C5 #11 C6 5 2 37 2 117.905 0.482 0.004 0.001 0.153 C5 C6 #12 C7 2 37 37 1 121.443 1.748 0.014 0.020 0.321 C7 C6 #12 C5 37 37 2 1 121.443 1.748 0.027 0.028 0.235 C5 C6 #12 C8 2 37 37 1 119.614 -0.081 0.014 -0.001 0.321 C8 C6 #12 C5 37 37 2 1 119.614 -0.081 0.027 -0.001 0.235 C7 C6 #12 C8 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411 C8 C6 #12 C7 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411 C3 C7 #13 C6 3 37 37 1 119.303 4.828 0.024 0.052 0.179 C6 C7 #13 C3 37 37 3 1 119.303 4.828 0.027 0.071 0.217 C3 C7 #13 C11 3 37 37 1 120.177 5.702 0.024 0.062 0.179 C11 C7 #13 C3 37 37 3 1 120.177 5.702 0.027 0.085 0.217 C6 C7 #13 C11 37 37 37 0 120.520 0.543 0.027 -0.015 -0.411 C11 C7 #13 C6 37 37 37 0 120.520 0.543 0.027 -0.015 -0.411 C6 C8 #14 C9 37 37 37 0 120.508 0.531 0.027 -0.015 -0.411 C9 C8 #14 C6 37 37 37 0 120.508 0.531 0.023 -0.013 -0.411 C6 C8 #14 H8 37 37 5 0 120.801 0.230 0.027 0.004 0.250 H8 C8 #14 C6 5 37 37 0 120.801 0.230 0.004 0.001 0.279 C9 C8 #14 H8 37 37 5 0 118.692 -1.879 0.023 -0.027 0.250 H8 C8 #14 C9 5 37 37 0 118.692 -1.879 0.004 -0.006 0.279 C8 C9 #15 C10 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411 C10 C9 #15 C8 37 37 37 0 120.172 0.195 0.019 -0.004 -0.411 C8 C9 #15 H9 37 37 5 0 119.952 -0.619 0.023 -0.009 0.250 H9 C9 #15 C8 5 37 37 0 119.952 -0.619 0.004 -0.002 0.279 C10 C9 #15 H9 37 37 5 0 119.876 -0.695 0.019 -0.008 0.250 H9 C9 #15 C10 5 37 37 0 119.876 -0.695 0.004 -0.002 0.279 C9 C10 #16 C11 37 37 37 0 119.919 -0.058 0.019 0.001 -0.411 C11 C10 #16 C9 37 37 37 0 119.919 -0.058 0.020 0.001 -0.411 C9 C10 #16 H10 37 37 5 0 120.116 -0.455 0.019 -0.005 0.250 H10 C10 #16 C9 5 37 37 0 120.116 -0.455 0.004 -0.001 0.279 C11 C10 #16 H10 37 37 5 0 119.965 -0.606 0.020 -0.008 0.250 H10 C10 #16 C11 5 37 37 0 119.965 -0.606 0.004 -0.002 0.279 C7 C11 #17 C10 37 37 37 0 119.939 -0.038 0.027 0.001 -0.411 C10 C11 #17 C7 37 37 37 0 119.939 -0.038 0.020 0.001 -0.411 C7 C11 #17 H11 37 37 5 0 120.787 0.216 0.027 0.004 0.250 H11 C11 #17 C7 5 37 37 0 120.787 0.216 0.004 0.001 0.279 C10 C11 #17 H11 37 37 5 0 119.274 -1.297 0.020 -0.017 0.250 H11 C11 #17 C10 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1281 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C1 #7 65 39 9 63 0.000 0.000 0.020 N3 N4 C1 N5 #5 65 39 63 9 0.000 0.000 0.020 N5 N4 C1 N3 #3 9 39 63 65 0.000 0.000 0.020 N1 C1 N4 N6 #6 66 63 39 9 0.000 0.000 0.050 N1 C1 N6 N4 #4 66 63 9 39 0.000 0.000 0.050 N4 C1 N6 N1 #1 39 63 9 66 0.000 0.000 0.050 N5 C2 C3 C4 #10 9 3 3 2 0.000 0.000 0.130 N5 C2 C4 C3 #9 9 3 2 3 0.000 0.000 0.130 C3 C2 C4 N5 #5 3 3 2 9 0.000 0.000 0.130 N6 C3 C2 C7 #13 9 3 3 37 0.000 0.000 0.130 N6 C3 C7 C2 #8 9 3 37 3 0.000 0.000 0.130 C2 C3 C7 N6 #6 3 3 37 9 0.000 0.000 0.130 C2 C4 C5 H4 #18 3 2 2 5 0.000 0.000 0.012 C2 C4 H4 C5 #11 3 2 5 2 0.000 0.000 0.012 C5 C4 H4 C2 #8 2 2 5 3 0.000 0.000 0.012 C4 C5 C6 H5 #19 2 2 37 5 0.000 0.000 0.017 C4 C5 H5 C6 #12 2 2 5 37 0.000 0.000 0.017 C6 C5 H5 C4 #10 37 2 5 2 0.000 0.000 0.017 C5 C6 C7 C8 #14 2 37 37 37 0.000 0.000 0.031 C5 C6 C8 C7 #13 2 37 37 37 0.000 0.000 0.031 C7 C6 C8 C5 #11 37 37 37 2 0.000 0.000 0.031 C3 C7 C6 C11 #17 3 37 37 37 0.000 0.000 0.027 C3 C7 C11 C6 #12 3 37 37 37 0.000 0.000 0.027 C6 C7 C11 C3 #9 37 37 37 3 0.000 0.000 0.027 C6 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015 C6 C8 H8 C9 #15 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C6 #12 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #16 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #14 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #22 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #17 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #15 37 37 5 37 0.000 0.000 0.015 C7 C11 C10 H11 #23 37 37 37 5 0.000 0.000 0.015 C7 C11 H11 C10 #16 37 37 5 37 0.000 0.000 0.015 C10 C11 H11 C7 #13 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.001 0.000 0.000 7.000 0.000 N1 C1 #7 N4 #4 N3 66 63 39 65 0 0.002 0.000 0.000 4.000 0.000 N1 C1 #7 N4 #4 N5 66 63 39 9 0 180.000 0.000 0.000 4.000 0.000 N1 C1 #7 N6 #6 C3 66 63 9 3 1 179.998 0.000 0.000 1.800 0.000 N2 N1 #1 C1 #7 N4 66 66 63 39 0 -0.001 0.000 0.000 7.000 0.000 N2 N1 #1 C1 #7 N6 66 66 63 9 0 179.998 0.000 0.000 7.000 0.000 N2 N3 #3 N4 #4 N5 66 65 39 9 0 -180.000 0.000 0.000 4.000 0.000 N2 N3 #3 N4 #4 C1 66 65 39 63 0 -0.002 0.000 0.000 4.000 0.000 N3 N2 #2 N1 #1 C1 65 66 66 63 0 0.000 0.000 0.000 7.000 0.000 N3 N4 #4 N5 #5 C2 65 39 9 3 1 179.999 0.000 0.000 6.000 0.000 N3 N4 #4 C1 #7 N6 65 39 63 9 0 -179.997 0.000 0.000 4.000 0.000 N4 N5 #5 C2 #8 C3 39 9 3 3 0 0.000 0.000 0.000 16.000 0.000 N4 N5 #5 C2 #8 C4 39 9 3 2 0 -179.999 0.000 0.000 16.000 0.000 N4 C1 #7 N6 #6 C3 39 63 9 3 1 -0.003 0.000 0.000 1.800 0.000 N5 N4 #4 C1 #7 N6 9 39 63 9 0 0.001 0.000 0.000 4.000 0.000 N5 C2 #8 C3 #9 N6 9 3 3 9 1 -0.002 0.000 0.000 0.600 0.000 N5 C2 #8 C3 #9 C7 9 3 3 37 1 -179.999 0.000 0.000 0.600 0.000 N5 C2 #8 C4 #10 C5 9 3 2 2 1 -179.999 0.000 0.296 1.514 0.481 N5 C2 #8 C4 #10 H4 9 3 2 5 1 -0.002 -0.760 -0.290 1.519 -0.470 N6 C3 #9 C2 #8 C4 9 3 3 2 1 179.997 0.000 0.000 0.600 0.000 N6 C3 #9 C7 #13 C6 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000 N6 C3 #9 C7 #13 C11 9 3 37 37 1 0.003 0.000 0.000 2.500 0.000 C1 N4 #4 N5 #5 C2 63 39 9 3 1 0.001 0.000 0.000 6.000 0.000 C1 N6 #6 C3 #9 C2 63 9 3 3 0 0.003 0.000 0.000 16.000 0.000 C1 N6 #6 C3 #9 C7 63 9 3 37 0 -180.000 0.000 0.000 16.000 0.000 C2 C3 #9 C7 #13 C6 3 3 37 37 1 0.000 0.000 0.000 2.500 0.000 C2 C3 #9 C7 #13 C11 3 3 37 37 1 -180.000 0.000 0.000 2.500 0.000 C2 C4 #10 C5 #11 C6 3 2 2 37 0 -0.002 0.000 0.000 12.000 0.000 C2 C4 #10 C5 #11 H5 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C3 C2 #8 C4 #10 C5 3 3 2 2 1 0.001 0.000 0.000 2.500 0.000 C3 C2 #8 C4 #10 H4 3 3 2 5 1 179.999 0.000 0.000 2.500 0.000 C3 C7 #13 C6 #12 C5 3 37 37 2 0 -0.001 0.000 0.000 7.000 0.000 C3 C7 #13 C6 #12 C8 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C3 C7 #13 C11 #17 C10 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 C3 C7 #13 C11 #17 H11 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C4 C2 #8 C3 #9 C7 2 3 3 37 1 0.000 0.000 0.000 0.600 0.000 C4 C5 #11 C6 #12 C7 2 2 37 37 1 0.002 0.434 0.000 1.542 0.434 C4 C5 #11 C6 #12 C8 2 2 37 37 1 180.000 0.000 0.000 1.542 0.434 C5 C6 #12 C7 #13 C11 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C5 C6 #12 C8 #14 C9 2 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 C5 C6 #12 C8 #14 H8 2 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C6 C5 #11 C4 #10 H4 37 2 2 5 0 180.000 0.000 0.000 12.000 0.000 C6 C7 #13 C11 #17 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #13 C11 #17 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C6 C8 #14 C9 #15 C10 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C8 #14 C9 #15 H9 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 H5 37 37 2 5 1 -179.999 0.000 0.000 1.308 -0.357 C7 C6 #12 C8 #14 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C6 #12 C8 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 C11 #17 C10 #16 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C7 C11 #17 C10 #16 H10 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C8 C6 #12 C5 #11 H5 37 37 2 5 1 -0.001 -0.357 0.000 1.308 -0.357 C8 C6 #12 C7 #13 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H11 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C11 C10 #16 C9 #15 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 H4 C4 #10 C5 #11 H5 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000 H8 C8 #14 C9 #15 H9 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H10 C10 #16 C11 #17 H11 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.6830 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 96.910 31.319 58.297 -26.977 65.590 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.492 -0.059 0.153 -0.212 15.501 3.709 0.071 N5 #5 N2 #2 3.418 -0.044 0.199 -0.243 0.000 3.709 0.071 N6 #6 N2 #2 3.502 -0.060 0.147 -0.208 0.000 3.709 0.071 N6 #6 N3 #3 3.516 -0.038 0.217 -0.256 16.814 3.841 0.072 N6 #6 N5 #5 2.920 0.774 1.555 -0.781 31.496 3.789 0.072 C2 #8 N1 #1 3.955 -0.064 0.043 -0.107 -12.211 3.823 0.067 C2 #8 N2 #2 4.286 -0.048 0.015 -0.063 0.000 3.823 0.067 C2 #8 N3 #3 3.464 0.020 0.341 -0.321 -12.904 3.938 0.070 C2 #8 C1 #7 2.680 4.650 6.702 -2.052 12.418 4.095 0.067 C3 #9 N1 #1 3.529 -0.043 0.182 -0.225 -8.559 3.823 0.067 C3 #9 N2 #2 4.334 -0.046 0.013 -0.058 0.000 3.823 0.067 C3 #9 N3 #3 3.958 -0.070 0.065 -0.135 -12.600 3.938 0.070 C3 #9 N4 #4 2.638 4.345 6.334 -1.989 26.007 3.984 0.070 C4 #10 N4 #4 3.588 0.027 0.353 -0.326 -7.162 4.095 0.069 C4 #10 N6 #6 3.778 -0.054 0.143 -0.197 5.082 4.015 0.066 C4 #10 C1 #7 4.154 -0.068 0.076 -0.144 -3.347 4.193 0.068 C5 #11 N4 #4 4.651 -0.047 0.013 -0.060 -9.724 4.095 0.069 C5 #11 N5 #5 3.617 -0.018 0.244 -0.262 7.899 4.015 0.066 C5 #11 N6 #6 4.194 -0.062 0.038 -0.100 8.041 4.015 0.066 C5 #11 C3 #9 2.890 2.168 3.441 -1.273 -5.499 4.095 0.067 C6 #12 N5 #5 4.190 -0.062 0.038 -0.100 -1.450 4.015 0.066 C6 #12 N6 #6 3.676 -0.036 0.200 -0.236 -1.093 4.015 0.066 C6 #12 C1 #7 4.734 -0.047 0.014 -0.061 0.616 4.193 0.068 C6 #12 C2 #8 2.889 2.175 3.450 -1.275 1.048 4.095 0.067 C7 #13 N4 #4 4.115 -0.069 0.065 -0.134 5.303 4.095 0.069 C7 #13 N5 #5 3.793 -0.056 0.136 -0.193 -3.643 4.015 0.066 C7 #13 C1 #7 3.638 0.049 0.390 -0.342 1.819 4.193 0.068 C7 #13 C4 #10 2.914 2.595 4.017 -1.422 -0.982 4.193 0.068 C8 #14 C2 #8 4.289 -0.062 0.037 -0.099 -5.000 4.095 0.067 C8 #14 C3 #9 3.768 -0.040 0.190 -0.230 -3.559 4.095 0.067 C8 #14 C4 #10 3.710 0.009 0.310 -0.301 1.347 4.193 0.068 C9 #15 C3 #9 4.270 -0.063 0.039 -0.102 -4.195 4.095 0.067 C9 #15 C5 #11 3.763 -0.013 0.261 -0.275 1.748 4.193 0.068 C9 #15 C7 #13 2.789 4.046 5.925 -1.878 -1.134 4.193 0.068 C10 #16 N6 #6 4.247 -0.060 0.032 -0.092 6.677 4.015 0.066 C10 #16 C3 #9 3.777 -0.042 0.184 -0.227 -3.551 4.095 0.067 C10 #16 C5 #11 4.272 -0.067 0.053 -0.120 2.056 4.193 0.068 C10 #16 C6 #12 2.809 3.772 5.567 -1.794 -0.371 4.193 0.068 C11 #17 N6 #6 2.854 1.986 3.191 -1.206 7.411 4.015 0.066 C11 #17 C1 #7 4.212 -0.068 0.064 -0.132 -3.652 4.193 0.068 C11 #17 C2 #8 3.876 -0.058 0.134 -0.191 -4.144 4.095 0.067 C11 #17 C4 #10 4.314 -0.066 0.047 -0.113 1.548 4.193 0.068 C11 #17 C5 #11 3.782 -0.020 0.246 -0.266 1.739 4.193 0.068 C11 #17 C8 #14 2.791 4.015 5.883 -1.869 1.973 4.193 0.068 H4 #18 N5 #5 2.616 0.486 0.887 -0.402 -9.135 3.489 0.031 H4 #18 C3 #9 3.550 -0.027 0.037 -0.064 3.775 3.633 0.027 H4 #18 C6 #12 3.451 -0.011 0.080 -0.091 0.303 3.793 0.025 H4 #18 C7 #13 3.998 -0.022 0.012 -0.035 1.061 3.793 0.025 H5 #19 C2 #8 3.441 -0.024 0.054 -0.078 4.661 3.633 0.027 H5 #19 C7 #13 3.457 -0.012 0.078 -0.090 0.918 3.793 0.025 H5 #19 C8 #14 2.677 0.795 1.262 -0.467 -2.055 3.793 0.025 H5 #19 H4 #18 2.445 0.074 0.227 -0.152 2.246 2.970 0.022 H8 #20 C4 #10 4.037 -0.022 0.011 -0.033 -1.653 3.793 0.025 H8 #20 C5 #11 2.703 0.714 1.153 -0.439 -2.421 3.793 0.025 H8 #20 C7 #13 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H8 #20 C10 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H8 #20 C11 #17 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #20 H5 #19 2.444 0.075 0.228 -0.153 2.996 2.970 0.022 H9 #21 C6 #12 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H9 #21 C7 #13 3.877 -0.024 0.019 -0.043 1.094 3.793 0.025 H9 #21 C11 #17 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H9 #21 H8 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H10 #22 C6 #12 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025 H10 #22 C7 #13 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025 H10 #22 C8 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #22 H9 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #23 N6 #6 2.547 0.682 1.160 -0.477 -11.049 3.489 0.031 H11 #23 C1 #7 3.862 -0.024 0.020 -0.044 3.979 3.793 0.025 H11 #23 C3 #9 2.725 0.427 0.781 -0.353 4.898 3.633 0.027 H11 #23 C6 #12 3.423 -0.008 0.088 -0.096 0.305 3.793 0.025 H11 #23 C8 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H11 #23 C9 #15 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H11 #23 H10 #22 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COGYAY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65 C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707 C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150 C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.56560 Bond Stretching 2.41900 Angle Bending 2.48668 Out-of-Plane Bending 0.00000 Stretch-Bend 0.26562 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 35.07531 vdW Attraction -16.61749 Net vdW 18.45782 Electrostatic 15.93648 RMS gradient = 2.29E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #5 12 64 0 1.687 1.699 -0.012 0.038 3.649 N1 #2 N2 #3 65 39 0 1.366 1.339 0.027 0.277 5.513 N1 #2 C5 #6 65 64 0 1.336 1.335 0.001 0.000 8.258 N2 #3 N3 #4 39 65 0 1.362 1.339 0.023 0.193 5.513 N2 #3 C6 #7 39 37 1 1.419 1.388 0.031 0.376 5.650 N3 #4 C4 #5 65 64 0 1.331 1.335 -0.004 0.007 8.258 C4 #5 C5 #6 64 64 0 1.395 1.418 -0.023 0.167 4.313 C5 #6 H1 #13 64 5 0 1.080 1.080 0.000 0.000 5.506 C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.309 5.573 C6 #7 C11 #12 37 37 0 1.402 1.374 0.028 0.306 5.573 C7 #8 C8 #9 37 37 0 1.396 1.374 0.022 0.193 5.573 C7 #8 H2 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.166 5.573 C8 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #10 C10 #11 37 37 0 1.395 1.374 0.021 0.167 5.573 C9 #10 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #11 C11 #12 37 37 0 1.396 1.374 0.022 0.193 5.573 C10 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 H6 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.4190 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C5 39 65 64 0 102.003 101.550 0.453 0.008 1.738 N1 N2 #3 N3 65 39 65 0 115.873 116.898 -1.025 0.034 1.462 N1 N2 #3 C6 65 39 37 1 122.054 121.090 0.964 0.022 1.080 N3 N2 #3 C6 65 39 37 1 122.074 121.090 0.984 0.023 1.080 N2 N3 #4 C4 39 65 64 0 101.934 101.550 0.384 0.006 1.738 CL1 C4 #5 N3 12 64 65 0 122.149 120.198 1.951 0.084 1.020 CL1 C4 #5 C5 12 64 64 0 127.444 124.058 3.386 0.213 0.869 N3 C4 #5 C5 65 64 64 0 110.408 113.570 -3.162 0.205 0.916 N1 C5 #6 C4 65 64 64 0 109.782 113.570 -3.788 0.296 0.916 N1 C5 #6 H1 65 64 5 0 120.312 118.412 1.900 0.052 0.664 C4 C5 #6 H1 64 64 5 0 129.905 127.405 2.500 0.074 0.546 N2 C6 #7 C7 39 37 37 1 120.096 114.622 5.474 0.681 1.078 N2 C6 #7 C11 39 37 37 1 120.106 114.622 5.484 0.684 1.078 C7 C6 #7 C11 37 37 37 0 119.798 119.977 -0.179 0.000 0.669 C6 C7 #8 C8 37 37 37 0 119.909 119.977 -0.068 0.000 0.669 C6 C7 #8 H2 37 37 5 0 121.163 120.571 0.592 0.004 0.563 C8 C7 #8 H2 37 37 5 0 118.928 120.571 -1.643 0.034 0.563 C7 C8 #9 C9 37 37 37 0 120.125 119.977 0.148 0.000 0.669 C7 C8 #9 H3 37 37 5 0 119.905 120.571 -0.666 0.006 0.563 C9 C8 #9 H3 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C8 C9 #10 C10 37 37 37 0 120.133 119.977 0.156 0.000 0.669 C8 C9 #10 H4 37 37 5 0 119.930 120.571 -0.641 0.005 0.563 C10 C9 #10 H4 37 37 5 0 119.936 120.571 -0.635 0.005 0.563 C9 C10 #11 C11 37 37 37 0 120.119 119.977 0.142 0.000 0.669 C9 C10 #11 H5 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C11 C10 #11 H5 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C6 C11 #12 C10 37 37 37 0 119.916 119.977 -0.061 0.000 0.669 C6 C11 #12 H6 37 37 5 0 121.142 120.571 0.571 0.004 0.563 C10 C11 #12 H6 37 37 5 0 118.942 120.571 -1.629 0.033 0.563 TOTAL ANGLE STRAIN ENERGY = 2.4867 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C5 39 65 64 0 102.003 0.453 0.027 0.016 0.528 C5 N1 #2 N2 64 65 39 0 102.003 0.453 0.001 0.000 0.644 N1 N2 #3 N3 65 39 65 0 115.873 -1.025 0.027 -0.049 0.706 N3 N2 #3 N1 65 39 65 0 115.873 -1.025 0.023 -0.041 0.706 N1 N2 #3 C6 65 39 37 1 122.054 0.964 0.027 0.020 0.300 C6 N2 #3 N1 37 39 65 1 122.054 0.964 0.031 0.023 0.300 N3 N2 #3 C6 65 39 37 1 122.074 0.984 0.023 0.017 0.300 C6 N2 #3 N3 37 39 65 1 122.074 0.984 0.031 0.023 0.300 N2 N3 #4 C4 39 65 64 0 101.934 0.384 0.023 0.011 0.528 C4 N3 #4 N2 64 65 39 0 101.934 0.384 -0.004 -0.002 0.644 CL1 C4 #5 N3 12 64 65 0 122.149 1.951 -0.012 -0.029 0.500 N3 C4 #5 CL1 65 64 12 0 122.149 1.951 -0.004 -0.005 0.300 CL1 C4 #5 C5 12 64 64 0 127.444 3.386 -0.012 -0.050 0.500 C5 C4 #5 CL1 64 64 12 0 127.444 3.386 -0.023 -0.058 0.300 N3 C4 #5 C5 65 64 64 0 110.408 -3.162 -0.004 0.011 0.403 C5 C4 #5 N3 64 64 65 0 110.408 -3.162 -0.023 0.014 0.079 N1 C5 #6 C4 65 64 64 0 109.782 -3.788 0.001 -0.002 0.403 C4 C5 #6 N1 64 64 65 0 109.782 -3.788 -0.023 0.017 0.079 N1 C5 #6 H1 65 64 5 0 120.312 1.900 0.001 0.001 0.436 H1 C5 #6 N1 5 64 65 0 120.312 1.900 0.000 0.000 0.051 C4 C5 #6 H1 64 64 5 0 129.905 2.500 -0.023 -0.053 0.369 H1 C5 #6 C4 5 64 64 0 129.905 2.500 0.000 0.000 0.085 N2 C6 #7 C7 39 37 37 2 120.096 5.474 0.031 0.129 0.300 C7 C6 #7 N2 37 37 39 2 120.096 5.474 0.029 0.118 0.300 N2 C6 #7 C11 39 37 37 2 120.106 5.484 0.031 0.130 0.300 C11 C6 #7 N2 37 37 39 2 120.106 5.484 0.028 0.118 0.300 C7 C6 #7 C11 37 37 37 0 119.798 -0.179 0.029 0.005 -0.411 C11 C6 #7 C7 37 37 37 0 119.798 -0.179 0.028 0.005 -0.411 C6 C7 #8 C8 37 37 37 0 119.909 -0.068 0.029 0.002 -0.411 C8 C7 #8 C6 37 37 37 0 119.909 -0.068 0.022 0.002 -0.411 C6 C7 #8 H2 37 37 5 0 121.163 0.592 0.029 0.011 0.250 H2 C7 #8 C6 5 37 37 0 121.163 0.592 0.004 0.002 0.279 C8 C7 #8 H2 37 37 5 0 118.928 -1.643 0.022 -0.023 0.250 H2 C7 #8 C8 5 37 37 0 118.928 -1.643 0.004 -0.005 0.279 C7 C8 #9 C9 37 37 37 0 120.125 0.148 0.022 -0.003 -0.411 C9 C8 #9 C7 37 37 37 0 120.125 0.148 0.021 -0.003 -0.411 C7 C8 #9 H3 37 37 5 0 119.905 -0.666 0.022 -0.009 0.250 H3 C8 #9 C7 5 37 37 0 119.905 -0.666 0.003 -0.002 0.279 C9 C8 #9 H3 37 37 5 0 119.970 -0.601 0.021 -0.008 0.250 H3 C8 #9 C9 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C8 C9 #10 C10 37 37 37 0 120.133 0.156 0.021 -0.003 -0.411 C10 C9 #10 C8 37 37 37 0 120.133 0.156 0.021 -0.003 -0.411 C8 C9 #10 H4 37 37 5 0 119.930 -0.641 0.021 -0.008 0.250 H4 C9 #10 C8 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279 C10 C9 #10 H4 37 37 5 0 119.936 -0.635 0.021 -0.008 0.250 H4 C9 #10 C10 5 37 37 0 119.936 -0.635 0.003 -0.001 0.279 C9 C10 #11 C11 37 37 37 0 120.119 0.142 0.021 -0.003 -0.411 C11 C10 #11 C9 37 37 37 0 120.119 0.142 0.022 -0.003 -0.411 C9 C10 #11 H5 37 37 5 0 119.967 -0.604 0.021 -0.008 0.250 H5 C10 #11 C9 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279 C11 C10 #11 H5 37 37 5 0 119.913 -0.658 0.022 -0.009 0.250 H5 C10 #11 C11 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279 C6 C11 #12 C10 37 37 37 0 119.916 -0.061 0.028 0.002 -0.411 C10 C11 #12 C6 37 37 37 0 119.916 -0.061 0.022 0.001 -0.411 C6 C11 #12 H6 37 37 5 0 121.142 0.571 0.028 0.010 0.250 H6 C11 #12 C6 5 37 37 0 121.142 0.571 0.004 0.002 0.279 C10 C11 #12 H6 37 37 5 0 118.942 -1.629 0.022 -0.023 0.250 H6 C11 #12 C10 5 37 37 0 118.942 -1.629 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2656 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 N3 C6 #7 65 39 65 37 0.000 0.000 0.020 N1 N2 C6 N3 #4 65 39 37 65 0.000 0.000 0.020 N3 N2 C6 N1 #2 65 39 37 65 0.000 0.000 0.020 CL1 C4 N3 C5 #6 12 64 65 64 0.000 0.000 0.040 CL1 C4 C5 N3 #4 12 64 64 65 0.000 0.000 0.040 N3 C4 C5 CL1 #1 65 64 64 12 0.000 0.000 0.040 N1 C5 C4 H1 #13 65 64 64 5 0.000 0.000 0.052 N1 C5 H1 C4 #5 65 64 5 64 0.000 0.000 0.052 C4 C5 H1 N1 #2 64 64 5 65 0.000 0.000 0.052 N2 C6 C7 C11 #12 39 37 37 37 0.000 0.000 0.035 N2 C6 C11 C7 #8 39 37 37 37 0.000 0.000 0.035 C7 C6 C11 N2 #3 37 37 37 39 0.000 0.000 0.035 C6 C7 C8 H2 #14 37 37 37 5 0.000 0.000 0.015 C6 C7 H2 C8 #9 37 37 5 37 0.000 0.000 0.015 C8 C7 H2 C6 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H3 #15 37 37 37 5 0.000 0.000 0.015 C7 C8 H3 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C8 H3 C7 #8 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H4 #16 37 37 37 5 0.000 0.000 0.015 C8 C9 H4 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C9 H4 C8 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H5 #17 37 37 37 5 0.000 0.000 0.015 C9 C10 H5 C11 #12 37 37 5 37 0.000 0.000 0.015 C11 C10 H5 C9 #10 37 37 5 37 0.000 0.000 0.015 C6 C11 C10 H6 #18 37 37 37 5 0.000 0.000 0.015 C6 C11 H6 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C11 H6 C6 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #5 N3 #4 N2 12 64 65 39 0 -180.000 0.000 0.000 7.000 0.000 CL1 C4 #5 C5 #6 N1 12 64 64 65 0 -179.999 0.000 0.000 7.000 0.000 CL1 C4 #5 C5 #6 H1 12 64 64 5 0 0.003 0.000 0.000 7.000 0.000 N1 N2 #3 N3 #4 C4 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000 N1 N2 #3 C6 #7 C7 65 39 37 37 1 179.999 0.000 0.000 6.000 0.000 N1 N2 #3 C6 #7 C11 65 39 37 37 1 0.005 0.000 0.000 6.000 0.000 N1 C5 #6 C4 #5 N3 65 64 64 65 0 0.001 0.000 0.000 7.000 0.000 N2 N1 #2 C5 #6 C4 39 65 64 64 0 -0.002 0.000 0.000 7.000 0.000 N2 N1 #2 C5 #6 H1 39 65 64 5 0 179.997 0.000 0.000 7.000 0.000 N2 N3 #4 C4 #5 C5 39 65 64 64 0 0.001 0.000 0.000 7.000 0.000 N2 C6 #7 C7 #8 C8 39 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N2 C6 #7 C7 #8 H2 39 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N2 C6 #7 C11 #12 C10 39 37 37 37 0 180.000 0.000 0.000 7.000 0.000 N2 C6 #7 C11 #12 H6 39 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 N3 N2 #3 N1 #2 C5 65 39 65 64 0 0.002 0.000 0.000 4.000 0.000 N3 N2 #3 C6 #7 C7 65 39 37 37 1 -0.004 0.000 0.000 6.000 0.000 N3 N2 #3 C6 #7 C11 65 39 37 37 1 -179.998 0.000 0.000 6.000 0.000 N3 C4 #5 C5 #6 H1 65 64 64 5 0 -179.997 0.000 0.000 7.000 0.000 C4 N3 #4 N2 #3 C6 64 65 39 37 0 -179.998 0.000 0.000 4.000 0.000 C5 N1 #2 N2 #3 C6 64 65 39 37 0 179.998 0.000 0.000 4.000 0.000 C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C6 C11 #12 C10 #11 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C6 C11 #12 C10 #11 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C7 C6 #7 C11 #12 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C7 C6 #7 C11 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 C7 #8 C6 #7 C11 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C8 C9 #10 C10 #11 C11 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C8 C9 #10 C10 #11 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C9 C8 #9 C7 #8 H2 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C11 C6 #7 C7 #8 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C11 C10 #11 C9 #10 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H2 C7 #8 C8 #9 H3 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H3 C8 #9 C9 #10 H4 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H4 C9 #10 C10 #11 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H5 C10 #11 C11 #12 H6 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.394 18.458 35.075 -16.617 15.936 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 CL1 #1 3.872 -0.135 0.207 -0.342 5.520 3.995 0.139 N2 #3 CL1 #1 3.732 -0.092 0.379 -0.471 -6.958 4.038 0.141 C6 #7 CL1 #1 5.033 -0.065 0.011 -0.076 0.185 4.142 0.136 C6 #7 C4 #5 3.463 0.219 0.689 -0.470 -0.671 4.193 0.068 C6 #7 C5 #6 3.470 0.209 0.673 -0.464 -0.226 4.193 0.068 C7 #8 N1 #2 3.706 -0.035 0.210 -0.244 7.030 4.055 0.068 C7 #8 N3 #4 2.846 2.331 3.666 -1.335 9.117 4.055 0.068 C7 #8 C4 #5 4.128 -0.067 0.083 -0.150 -4.909 4.193 0.068 C7 #8 C5 #6 4.527 -0.057 0.025 -0.082 -1.511 4.193 0.068 C8 #9 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069 C8 #9 N3 #4 4.242 -0.063 0.038 -0.101 8.202 4.055 0.068 C9 #10 N2 #3 4.215 -0.067 0.047 -0.114 -10.032 4.095 0.069 C9 #10 C6 #7 2.796 3.946 5.794 -1.848 0.302 4.193 0.068 C10 #11 N1 #2 4.245 -0.063 0.038 -0.101 8.198 4.055 0.068 C10 #11 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069 C10 #11 C7 #8 2.796 3.945 5.793 -1.847 1.969 4.193 0.068 C11 #12 N1 #2 2.848 2.312 3.641 -1.329 9.110 4.055 0.068 C11 #12 N3 #4 3.702 -0.033 0.213 -0.246 7.038 4.055 0.068 C11 #12 C4 #5 4.519 -0.057 0.026 -0.083 -4.490 4.193 0.068 C11 #12 C5 #6 4.134 -0.068 0.081 -0.149 -1.652 4.193 0.068 C11 #12 C8 #9 2.796 3.947 5.795 -1.848 1.969 4.193 0.068 H1 #13 CL1 #1 3.156 0.082 0.385 -0.303 -1.433 3.713 0.053 H1 #13 N2 #3 3.136 0.026 0.174 -0.148 10.072 3.633 0.028 H1 #13 N3 #4 3.291 -0.019 0.081 -0.100 -7.904 3.563 0.030 H2 #14 N2 #3 2.694 0.512 0.906 -0.393 11.695 3.633 0.028 H2 #14 N3 #4 2.534 0.882 1.420 -0.537 -13.625 3.563 0.030 H2 #14 C4 #5 3.864 -0.024 0.019 -0.044 5.241 3.793 0.025 H2 #14 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #14 C10 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #14 C11 #12 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #15 C6 #7 3.408 -0.006 0.093 -0.099 -0.248 3.793 0.025 H3 #15 C10 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 C11 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #15 H2 #14 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H4 #16 C6 #7 3.883 -0.024 0.018 -0.042 -0.291 3.793 0.025 H4 #16 C7 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #16 C11 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #17 C6 #7 3.408 -0.005 0.093 -0.099 -0.248 3.793 0.025 H5 #17 C7 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H5 #17 C8 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #17 H4 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #18 N1 #2 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030 H6 #18 N2 #3 2.694 0.513 0.906 -0.393 11.696 3.633 0.028 H6 #18 C5 #6 3.868 -0.024 0.019 -0.043 1.765 3.793 0.025 H6 #18 C7 #8 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #18 C8 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #18 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #18 H5 #17 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COHKOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66 N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63 C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27 H101 #13 5 H102 #14 5 H103 #15 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C H101 #13 HC H102 #14 HC H103 #15 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565 N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293 C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000 N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000 C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.62058 Bond Stretching 0.60877 Angle Bending 4.14858 Out-of-Plane Bending 0.00000 Stretch-Bend 0.27543 Bond Torsion Rotatable Bonds 0.84198 Ring Bonds 0.00000 Total Torsion 0.84198 Nonbonded vdW Repulsion 17.47884 vdW Attraction -9.87154 Net vdW 7.60729 Electrostatic 45.13852 RMS gradient = 2.67E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N2 #3 44 65 0 1.674 1.684 -0.010 0.026 3.374 S1 #1 C5 #8 44 63 0 1.711 1.717 -0.006 0.009 3.589 O9 #2 C8 #10 6 3 0 1.358 1.355 0.003 0.004 5.801 O9 #2 C10 #11 6 1 0 1.432 1.418 0.014 0.069 5.047 N2 #3 C3 #7 65 64 0 1.336 1.335 0.001 0.000 8.258 N4 #4 C3 #7 66 64 0 1.393 1.369 0.024 0.173 4.456 N4 #4 C5 #8 66 63 0 1.322 1.313 0.009 0.050 8.326 N7 #5 C6 #9 42 4 0 1.163 1.160 0.003 0.011 16.582 N11 #6 C8 #10 9 3 0 1.293 1.290 0.003 0.006 10.077 N11 #6 H11 #12 9 27 0 1.031 1.026 0.005 0.011 6.230 C3 #7 C6 #9 64 4 1 1.437 1.422 0.015 0.089 5.492 C5 #8 C8 #10 63 3 1 1.444 1.423 0.021 0.160 5.468 C10 #11 H101 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #11 H102 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #11 H103 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.6088 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 S1 #1 C5 65 44 63 0 93.505 94.137 -0.632 0.020 2.261 C8 O9 #2 C10 3 6 1 0 115.880 108.055 7.825 1.171 0.923 S1 N2 #3 C3 44 65 64 0 106.071 103.829 2.242 0.155 1.430 C3 N4 #4 C5 64 66 63 0 107.488 103.779 3.709 0.354 1.206 C8 N11 #6 H11 3 9 27 0 108.039 108.779 -0.740 0.010 0.818 N2 C3 #7 N4 65 64 66 0 120.267 115.369 4.898 0.536 1.055 N2 C3 #7 C6 65 64 4 1 119.538 117.401 2.137 0.102 1.036 N4 C3 #7 C6 66 64 4 1 120.195 118.254 1.941 0.082 1.010 S1 C5 #8 N4 44 63 66 0 112.668 114.516 -1.848 0.065 0.854 S1 C5 #8 C8 44 63 3 1 124.168 120.481 3.687 0.271 0.935 N4 C5 #8 C8 66 63 3 1 123.164 123.049 0.115 0.000 0.950 N7 C6 #9 C3 42 4 64 1 179.408 180.000 -0.592 0.004 0.473 O9 C8 #10 N11 6 3 9 0 122.652 119.478 3.174 0.275 1.275 O9 C8 #10 C5 6 3 63 1 113.874 109.082 4.792 0.651 1.339 N11 C8 #10 C5 9 3 63 1 123.474 120.054 3.420 0.251 1.004 O9 C10 #11 H101 6 1 5 0 107.859 108.577 -0.718 0.009 0.781 O9 C10 #11 H102 6 1 5 0 110.534 108.577 1.957 0.065 0.781 O9 C10 #11 H103 6 1 5 0 110.535 108.577 1.958 0.065 0.781 H101 C10 #11 H102 5 1 5 0 108.360 108.836 -0.476 0.003 0.516 H101 C10 #11 H103 5 1 5 0 108.364 108.836 -0.472 0.003 0.516 H102 C10 #11 H103 5 1 5 0 111.081 108.836 2.245 0.056 0.516 TOTAL ANGLE STRAIN ENERGY = 4.1486 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 S1 #1 C5 65 44 63 0 93.505 -0.632 -0.010 0.016 0.978 C5 S1 #1 N2 63 44 65 0 93.505 -0.632 -0.006 0.008 0.857 C8 O9 #2 C10 3 6 1 0 115.880 7.825 0.003 0.015 0.252 C10 O9 #2 C8 1 6 3 0 115.880 7.825 0.014 -0.042 -0.153 S1 N2 #3 C3 44 65 64 0 106.071 2.242 -0.010 -0.047 0.816 C3 N2 #3 S1 64 65 44 0 106.071 2.242 0.001 0.002 0.543 C3 N4 #4 C5 64 66 63 0 107.488 3.709 0.024 -0.038 -0.173 C5 N4 #4 C3 63 66 64 0 107.488 3.709 0.009 0.018 0.213 C8 N11 #6 H11 3 9 27 0 108.039 -0.740 0.003 -0.002 0.464 H11 N11 #6 C8 27 9 3 0 108.039 -0.740 0.005 -0.002 0.222 N2 C3 #7 N4 65 64 66 0 120.267 4.898 0.001 0.003 0.406 N4 C3 #7 N2 66 64 65 0 120.267 4.898 0.024 0.019 0.066 N2 C3 #7 C6 65 64 4 1 119.538 2.137 0.001 0.001 0.300 C6 C3 #7 N2 4 64 65 1 119.538 2.137 0.015 0.025 0.300 N4 C3 #7 C6 66 64 4 1 120.195 1.941 0.024 0.035 0.300 C6 C3 #7 N4 4 64 66 1 120.195 1.941 0.015 0.022 0.300 S1 C5 #8 N4 44 63 66 0 112.668 -1.848 -0.006 0.015 0.542 N4 C5 #8 S1 66 63 44 0 112.668 -1.848 0.009 -0.016 0.365 S1 C5 #8 C8 44 63 3 1 124.168 3.687 -0.006 -0.028 0.500 C8 C5 #8 S1 3 63 44 1 124.168 3.687 0.021 0.057 0.300 N4 C5 #8 C8 66 63 3 1 123.164 0.115 0.009 0.001 0.300 C8 C5 #8 N4 3 63 66 1 123.164 0.115 0.021 0.002 0.300 O9 C8 #10 N11 6 3 9 0 122.652 3.174 0.003 0.007 0.300 N11 C8 #10 O9 9 3 6 0 122.652 3.174 0.003 0.007 0.300 O9 C8 #10 C5 6 3 63 2 113.874 4.792 0.003 0.011 0.300 C5 C8 #10 O9 63 3 6 2 113.874 4.792 0.021 0.074 0.300 N11 C8 #10 C5 9 3 63 2 123.474 3.420 0.003 0.007 0.300 C5 C8 #10 N11 63 3 9 2 123.474 3.420 0.021 0.053 0.300 O9 C10 #11 H101 6 1 5 0 107.859 -0.718 0.014 -0.011 0.436 H101 C10 #11 O9 5 1 6 0 107.859 -0.718 0.001 0.000 0.013 O9 C10 #11 H102 6 1 5 0 110.534 1.957 0.014 0.030 0.436 H102 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013 O9 C10 #11 H103 6 1 5 0 110.535 1.958 0.014 0.030 0.436 H103 C10 #11 O9 5 1 6 0 110.535 1.958 0.001 0.000 0.013 H101 C10 #11 H102 5 1 5 0 108.360 -0.476 0.001 0.000 0.115 H102 C10 #11 H101 5 1 5 0 108.360 -0.476 0.001 0.000 0.115 H101 C10 #11 H103 5 1 5 0 108.364 -0.472 0.001 0.000 0.115 H103 C10 #11 H101 5 1 5 0 108.364 -0.472 0.001 0.000 0.115 H102 C10 #11 H103 5 1 5 0 111.081 2.245 0.001 0.001 0.115 H103 C10 #11 H102 5 1 5 0 111.081 2.245 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2754 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C3 N4 C6 #9 65 64 66 4 0.000 0.000 0.040 N2 C3 C6 N4 #4 65 64 4 66 0.000 0.000 0.040 N4 C3 C6 N2 #3 66 64 4 65 0.000 0.000 0.040 S1 C5 N4 C8 #10 44 63 66 3 0.000 0.000 0.050 S1 C5 C8 N4 #4 44 63 3 66 0.000 0.000 0.050 N4 C5 C8 S1 #1 66 63 3 44 0.000 0.000 0.050 O9 C8 N11 C5 #8 6 3 9 63 0.000 0.000 0.130 O9 C8 C5 N11 #6 6 3 63 9 0.000 0.000 0.130 N11 C8 C5 O9 #2 9 3 63 6 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #3 C3 #7 N4 44 65 64 66 0 -0.001 0.000 0.000 7.000 0.000 S1 N2 #3 C3 #7 C6 44 65 64 4 0 -179.998 0.000 0.000 7.000 0.000 S1 C5 #8 N4 #4 C3 44 63 66 64 0 0.003 0.000 0.000 7.000 0.000 S1 C5 #8 C8 #10 O9 44 63 3 6 1 -0.003 0.000 0.000 2.500 0.000 S1 C5 #8 C8 #10 N11 44 63 3 9 1 180.000 0.000 0.000 2.500 0.000 O9 C8 #10 N11 #6 H11 6 3 9 27 0 180.000 0.000 0.000 16.000 0.000 O9 C8 #10 C5 #8 N4 6 3 63 66 1 -179.996 0.000 0.000 2.500 0.000 N2 S1 #1 C5 #8 N4 65 44 63 66 0 -0.004 0.000 0.000 7.000 0.000 N2 S1 #1 C5 #8 C8 65 44 63 3 0 -179.997 0.000 0.000 7.000 0.000 N2 C3 #7 N4 #4 C5 65 64 66 63 0 -0.001 0.000 0.000 7.000 0.000 N4 C5 #8 C8 #10 N11 66 63 3 9 1 0.007 0.000 0.000 2.500 0.000 N11 C8 #10 O9 #2 C10 9 3 6 1 0 0.000 0.000 0.000 5.500 0.000 C3 N2 #3 S1 #1 C5 64 65 44 63 0 0.003 0.000 0.000 7.000 0.000 C3 N4 #4 C5 #8 C8 64 66 63 3 0 179.997 0.000 0.000 7.000 0.000 C5 N4 #4 C3 #7 C6 63 66 64 4 0 179.996 0.000 0.000 7.000 0.000 C5 C8 #10 O9 #2 C10 63 3 6 1 2 -179.997 0.000 0.000 5.500 0.000 C5 C8 #10 N11 #6 H11 63 3 9 27 0 -0.004 0.000 0.000 16.000 0.000 C8 O9 #2 C10 #11 H101 3 6 1 5 0 -179.998 0.000 0.572 0.000 -0.304 C8 O9 #2 C10 #11 H102 3 6 1 5 0 -61.700 0.421 0.572 0.000 -0.304 C8 O9 #2 C10 #11 H103 3 6 1 5 0 61.699 0.421 0.572 0.000 -0.304 TOTAL TORSION STRAIN ENERGY = 0.8420 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.588 7.607 17.479 -9.872 45.139 0.842 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O9 #2 S1 #1 2.959 2.578 4.373 -1.794 -6.431 4.057 0.117 N4 #4 O9 #2 3.591 -0.074 0.074 -0.148 16.627 3.590 0.074 N7 #5 S1 #1 4.949 -0.070 0.013 -0.083 -6.687 4.162 0.130 N7 #5 N2 #3 3.464 -0.002 0.305 -0.307 20.119 3.890 0.072 N7 #5 N4 #4 3.509 -0.052 0.172 -0.223 22.037 3.767 0.070 N11 #6 S1 #1 3.993 -0.121 0.192 -0.313 -9.463 4.127 0.126 N11 #6 N4 #4 2.880 0.685 1.421 -0.736 40.842 3.709 0.071 C3 #7 O9 #2 4.512 -0.041 0.011 -0.051 -16.747 3.936 0.063 C3 #7 N11 #6 4.235 -0.060 0.033 -0.094 -35.239 4.015 0.066 C5 #8 N7 #5 4.678 -0.043 0.010 -0.053 -11.468 4.055 0.068 C6 #9 S1 #1 3.803 -0.006 0.559 -0.565 6.286 4.268 0.133 C6 #9 C5 #8 3.547 0.106 0.497 -0.391 10.920 4.174 0.068 C8 #10 N2 #3 3.885 -0.069 0.083 -0.152 -22.088 3.938 0.070 C8 #10 C3 #7 3.583 0.029 0.349 -0.319 25.122 4.095 0.067 C10 #11 S1 #1 4.387 -0.118 0.069 -0.187 3.787 4.180 0.128 C10 #11 N11 #6 2.688 2.640 4.089 -1.449 -21.648 3.867 0.069 C10 #11 C5 #8 3.660 -0.014 0.254 -0.268 5.509 4.075 0.067 H11 #12 N4 #4 2.370 -0.016 0.035 -0.051 -31.029 2.494 0.018 H11 #12 C5 #8 2.419 0.936 1.505 -0.569 11.828 3.403 0.031 H101 #13 N11 #6 3.764 -0.026 0.012 -0.038 0.000 3.489 0.031 H101 #13 C8 #10 3.270 -0.007 0.102 -0.109 0.000 3.633 0.027 H102 #14 N11 #6 2.684 0.343 0.685 -0.342 0.000 3.489 0.031 H102 #14 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H102 #14 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027 H103 #15 N11 #6 2.684 0.343 0.685 -0.342 0.000 3.489 0.031 H103 #15 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H103 #15 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COJFIQ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78 C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81 C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1 H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H2 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5 C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+ C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+ H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H2 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619 C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700 C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369 H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500 C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 74.97484 Bond Stretching 2.11539 Angle Bending 8.54196 Out-of-Plane Bending -0.38993 Stretch-Bend -0.06281 Bond Torsion Rotatable Bonds 8.09827 Ring Bonds 0.14854 Total Torsion 8.24680 Nonbonded vdW Repulsion 35.60147 vdW Attraction -18.94099 Net vdW 16.66048 Electrostatic 39.86296 RMS gradient = 1.94E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 58 37 0 1.343 1.326 0.017 0.146 7.432 N1 #1 C6 #6 58 37 0 1.352 1.326 0.026 0.341 7.432 N1 #1 H1 #13 58 36 0 1.021 1.019 0.002 0.002 6.610 C2 #2 N3 #3 37 38 0 1.351 1.333 0.018 0.122 5.737 C2 #2 H2 #23 37 5 0 1.089 1.084 0.005 0.008 5.306 N3 #3 C4 #4 38 78 0 1.366 1.366 0.000 0.000 6.218 C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.109 5.573 C4 #4 N9 #10 78 81 0 1.361 1.381 -0.020 0.148 5.046 C5 #5 C6 #6 78 37 0 1.412 1.375 0.037 0.609 6.719 C5 #5 N7 #8 78 81 0 1.393 1.381 0.012 0.048 5.046 C6 #6 N6 #7 37 40 0 1.389 1.398 -0.009 0.033 6.168 N6 #7 C10 #11 40 1 0 1.474 1.446 0.028 0.270 4.922 N6 #7 C11 #12 40 1 0 1.468 1.446 0.022 0.159 4.922 N7 #8 C8 #9 81 80 0 1.345 1.335 0.010 0.057 8.237 N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.006 6.980 C8 #9 N9 #10 80 81 0 1.335 1.335 0.000 0.000 8.237 C8 #9 H8 #15 80 5 0 1.086 1.076 0.010 0.039 5.633 N9 #10 H9 #16 81 36 0 1.019 1.016 0.003 0.005 6.980 C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #11 H11 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #11 H12 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H13 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #12 H14 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #12 H15 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.1154 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 124.848 122.710 2.138 0.098 0.996 C2 N1 #1 H1 37 58 36 0 118.740 118.713 0.027 0.000 0.650 C6 N1 #1 H1 37 58 36 0 116.343 118.713 -2.370 0.081 0.650 N1 C2 #2 N3 58 37 38 0 125.109 128.362 -3.253 0.232 0.979 N1 C2 #2 H2 58 37 5 0 117.257 113.316 3.941 0.231 0.699 N3 C2 #2 H2 38 37 5 0 117.629 115.588 2.041 0.062 0.693 C2 N3 #3 C4 37 38 78 0 111.432 114.813 -3.381 0.287 1.118 N3 C4 #4 C5 38 78 78 0 125.976 130.617 -4.641 0.411 0.844 N3 C4 #4 N9 38 78 81 0 126.669 123.532 3.137 0.216 1.023 C5 C4 #4 N9 78 78 81 0 107.355 105.130 2.225 0.139 1.302 C4 C5 #5 C6 78 78 37 0 119.540 128.249 -8.709 1.416 0.803 C4 C5 #5 N7 78 78 81 0 104.767 105.130 -0.363 0.004 1.302 C6 C5 #5 N7 37 78 81 0 135.688 128.714 6.974 0.876 0.864 N1 C6 #6 C5 58 37 78 0 113.076 110.842 2.234 0.128 1.188 N1 C6 #6 N6 58 37 40 0 116.819 119.417 -2.598 0.166 1.103 C5 C6 #6 N6 78 37 40 0 129.974 123.604 6.370 0.791 0.931 C6 N6 #7 C10 37 40 1 0 114.798 107.349 7.449 0.963 0.835 C6 N6 #7 C11 37 40 1 0 118.267 107.349 10.918 2.016 0.835 C10 N6 #7 C11 1 40 1 0 113.324 113.703 -0.379 0.003 1.064 C5 N7 #8 C8 78 81 80 0 110.373 110.556 -0.183 0.001 0.957 C5 N7 #8 H7 78 81 36 0 126.986 124.658 2.328 0.068 0.578 C8 N7 #8 H7 80 81 36 0 122.636 124.787 -2.151 0.059 0.575 N7 C8 #9 N9 81 80 81 0 106.874 108.609 -1.735 0.080 1.205 N7 C8 #9 H8 81 80 5 0 126.424 125.682 0.742 0.008 0.651 N9 C8 #9 H8 81 80 5 0 126.701 125.682 1.019 0.015 0.651 C4 N9 #10 C8 78 81 80 0 110.629 110.556 0.073 0.000 0.957 C4 N9 #10 H9 78 81 36 0 124.206 124.658 -0.452 0.003 0.578 C8 N9 #10 H9 80 81 36 0 125.165 124.787 0.378 0.002 0.575 N6 C10 #11 H10 40 1 5 0 110.686 109.870 0.816 0.010 0.719 N6 C10 #11 H11 40 1 5 0 110.263 109.870 0.393 0.002 0.719 N6 C10 #11 H12 40 1 5 0 111.431 109.870 1.561 0.038 0.719 H10 C10 #11 H11 5 1 5 0 108.428 108.836 -0.408 0.002 0.516 H10 C10 #11 H12 5 1 5 0 108.780 108.836 -0.056 0.000 0.516 H11 C10 #11 H12 5 1 5 0 107.136 108.836 -1.700 0.033 0.516 N6 C11 #12 H13 40 1 5 0 111.098 109.870 1.228 0.024 0.719 N6 C11 #12 H14 40 1 5 0 109.918 109.870 0.048 0.000 0.719 N6 C11 #12 H15 40 1 5 0 111.212 109.870 1.342 0.028 0.719 H13 C11 #12 H14 5 1 5 0 107.052 108.836 -1.784 0.036 0.516 H13 C11 #12 H15 5 1 5 0 109.373 108.836 0.537 0.003 0.516 H14 C11 #12 H15 5 1 5 0 108.051 108.836 -0.785 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5420 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 124.848 2.138 0.017 0.027 0.300 C6 N1 #1 C2 37 58 37 0 124.848 2.138 0.026 0.042 0.300 C2 N1 #1 H1 37 58 36 0 118.740 0.027 0.017 0.000 0.300 H1 N1 #1 C2 36 58 37 0 118.740 0.027 0.002 0.000 0.100 C6 N1 #1 H1 37 58 36 0 116.343 -2.370 0.026 -0.046 0.300 H1 N1 #1 C6 36 58 37 0 116.343 -2.370 0.002 -0.001 0.100 N1 C2 #2 N3 58 37 38 0 125.109 -3.253 0.017 -0.041 0.300 N3 C2 #2 N1 38 37 58 0 125.109 -3.253 0.018 -0.043 0.300 N1 C2 #2 H2 58 37 5 0 117.257 3.941 0.017 0.050 0.300 H2 C2 #2 N1 5 37 58 0 117.257 3.941 0.005 0.004 0.100 N3 C2 #2 H2 38 37 5 0 117.629 2.041 0.018 0.035 0.389 H2 C2 #2 N3 5 37 38 0 117.629 2.041 0.005 0.006 0.267 C2 N3 #3 C4 37 38 78 0 111.432 -3.381 0.018 -0.045 0.300 C4 N3 #3 C2 78 38 37 0 111.432 -3.381 0.000 0.000 0.300 N3 C4 #4 C5 38 78 78 0 125.976 -4.641 0.000 -0.001 0.300 C5 C4 #4 N3 78 78 38 0 125.976 -4.641 0.017 -0.059 0.300 N3 C4 #4 N9 38 78 81 0 126.669 3.137 0.000 0.000 0.300 N9 C4 #4 N3 81 78 38 0 126.669 3.137 -0.020 -0.047 0.300 C5 C4 #4 N9 78 78 81 0 107.355 2.225 0.017 -0.037 -0.398 N9 C4 #4 C5 81 78 78 0 107.355 2.225 -0.020 -0.035 0.314 C4 C5 #5 C6 78 78 37 0 119.540 -8.709 0.017 -0.110 0.300 C6 C5 #5 C4 37 78 78 0 119.540 -8.709 0.037 -0.242 0.300 C4 C5 #5 N7 78 78 81 0 104.767 -0.363 0.017 0.006 -0.398 N7 C5 #5 C4 81 78 78 0 104.767 -0.363 0.012 -0.003 0.314 C6 C5 #5 N7 37 78 81 0 135.688 6.974 0.037 0.193 0.300 N7 C5 #5 C6 81 78 37 0 135.688 6.974 0.012 0.061 0.300 N1 C6 #6 C5 58 37 78 0 113.076 2.234 0.026 0.044 0.300 C5 C6 #6 N1 78 37 58 0 113.076 2.234 0.037 0.062 0.300 N1 C6 #6 N6 58 37 40 0 116.819 -2.598 0.026 -0.051 0.300 N6 C6 #6 N1 40 37 58 0 116.819 -2.598 -0.009 0.017 0.300 C5 C6 #6 N6 78 37 40 0 129.974 6.370 0.037 0.177 0.300 N6 C6 #6 C5 40 37 78 0 129.974 6.370 -0.009 -0.041 0.300 C6 N6 #7 C10 37 40 1 0 114.798 7.449 -0.009 -0.095 0.590 C10 N6 #7 C6 1 40 37 0 114.798 7.449 0.028 0.081 0.153 C6 N6 #7 C11 37 40 1 0 118.267 10.918 -0.009 -0.139 0.590 C11 N6 #7 C6 1 40 37 0 118.267 10.918 0.022 0.091 0.153 C10 N6 #7 C11 1 40 1 0 113.324 -0.379 0.028 -0.008 0.300 C11 N6 #7 C10 1 40 1 0 113.324 -0.379 0.022 -0.006 0.300 C5 N7 #8 C8 78 81 80 0 110.373 -0.183 0.012 -0.002 0.366 C8 N7 #8 C5 80 81 78 0 110.373 -0.183 0.010 -0.002 0.419 C5 N7 #8 H7 78 81 36 0 126.986 2.328 0.012 0.025 0.368 H7 N7 #8 C5 36 81 78 0 126.986 2.328 0.003 0.000 0.021 C8 N7 #8 H7 80 81 36 0 122.636 -2.151 0.010 -0.023 0.422 H7 N7 #8 C8 36 81 80 0 122.636 -2.151 0.003 0.000 0.018 N7 C8 #9 N9 81 80 81 0 106.874 -1.735 0.010 -0.032 0.732 N9 C8 #9 N7 81 80 81 0 106.874 -1.735 0.000 0.001 0.732 N7 C8 #9 H8 81 80 5 0 126.424 0.742 0.010 0.013 0.691 H8 C8 #9 N7 5 80 81 0 126.424 0.742 0.010 -0.002 -0.101 N9 C8 #9 H8 81 80 5 0 126.701 1.019 0.000 0.000 0.691 H8 C8 #9 N9 5 80 81 0 126.701 1.019 0.010 -0.003 -0.101 C4 N9 #10 C8 78 81 80 0 110.629 0.073 -0.020 -0.001 0.366 C8 N9 #10 C4 80 81 78 0 110.629 0.073 0.000 0.000 0.419 C4 N9 #10 H9 78 81 36 0 124.206 -0.452 -0.020 0.008 0.368 H9 N9 #10 C4 36 81 78 0 124.206 -0.452 0.003 0.000 0.021 C8 N9 #10 H9 80 81 36 0 125.165 0.378 0.000 0.000 0.422 H9 N9 #10 C8 36 81 80 0 125.165 0.378 0.003 0.000 0.018 N6 C10 #11 H10 40 1 5 0 110.686 0.816 0.028 0.020 0.335 H10 C10 #11 N6 5 1 40 0 110.686 0.816 0.003 0.000 0.023 N6 C10 #11 H11 40 1 5 0 110.263 0.393 0.028 0.009 0.335 H11 C10 #11 N6 5 1 40 0 110.263 0.393 0.002 0.000 0.023 N6 C10 #11 H12 40 1 5 0 111.431 1.561 0.028 0.037 0.335 H12 C10 #11 N6 5 1 40 0 111.431 1.561 0.002 0.000 0.023 H10 C10 #11 H11 5 1 5 0 108.428 -0.408 0.003 0.000 0.115 H11 C10 #11 H10 5 1 5 0 108.428 -0.408 0.002 0.000 0.115 H10 C10 #11 H12 5 1 5 0 108.780 -0.056 0.003 0.000 0.115 H12 C10 #11 H10 5 1 5 0 108.780 -0.056 0.002 0.000 0.115 H11 C10 #11 H12 5 1 5 0 107.136 -1.700 0.002 -0.001 0.115 H12 C10 #11 H11 5 1 5 0 107.136 -1.700 0.002 -0.001 0.115 N6 C11 #12 H13 40 1 5 0 111.098 1.228 0.022 0.022 0.335 H13 C11 #12 N6 5 1 40 0 111.098 1.228 0.003 0.000 0.023 N6 C11 #12 H14 40 1 5 0 109.918 0.048 0.022 0.001 0.335 H14 C11 #12 N6 5 1 40 0 109.918 0.048 0.003 0.000 0.023 N6 C11 #12 H15 40 1 5 0 111.212 1.342 0.022 0.024 0.335 H15 C11 #12 N6 5 1 40 0 111.212 1.342 0.002 0.000 0.023 H13 C11 #12 H14 5 1 5 0 107.052 -1.784 0.003 -0.001 0.115 H14 C11 #12 H13 5 1 5 0 107.052 -1.784 0.003 -0.001 0.115 H13 C11 #12 H15 5 1 5 0 109.373 0.537 0.003 0.000 0.115 H15 C11 #12 H13 5 1 5 0 109.373 0.537 0.002 0.000 0.115 H14 C11 #12 H15 5 1 5 0 108.051 -0.785 0.003 -0.001 0.115 H15 C11 #12 H14 5 1 5 0 108.051 -0.785 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0628 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #13 37 58 37 36 -2.755 0.004 0.025 C2 N1 H1 C6 #6 37 58 36 37 2.579 0.004 0.025 C6 N1 H1 C2 #2 37 58 36 37 -2.523 0.003 0.025 N1 C2 N3 H2 #23 58 37 38 5 0.708 0.000 0.035 N1 C2 H2 N3 #3 58 37 5 38 -0.652 0.000 0.035 N3 C2 H2 N1 #1 38 37 5 58 0.654 0.000 0.035 N3 C4 C5 N9 #10 38 78 78 81 0.000 0.000 0.045 N3 C4 N9 C5 #5 38 78 81 78 0.000 0.000 0.045 C5 C4 N9 N3 #3 78 78 81 38 0.000 0.000 0.045 C4 C5 C6 N7 #8 78 78 37 81 -0.711 0.000 0.045 C4 C5 N7 C6 #6 78 78 81 37 0.640 0.000 0.045 C6 C5 N7 C4 #4 37 78 81 78 -0.885 0.001 0.045 N1 C6 C5 N6 #7 58 37 78 40 -3.344 0.009 0.035 N1 C6 N6 C5 #5 58 37 40 78 3.448 0.009 0.035 C5 C6 N6 N1 #1 78 37 40 58 -4.016 0.012 0.035 C6 N6 C10 C11 #12 37 40 1 1 -36.077 -0.143 -0.005 C6 N6 C11 C10 #11 37 40 1 1 37.370 -0.153 -0.005 C10 N6 C11 C6 #6 1 40 1 37 -35.602 -0.139 -0.005 C5 N7 C8 H7 #14 78 81 80 36 0.617 0.000 0.016 C5 N7 H7 C8 #9 78 81 36 80 -0.724 0.000 0.016 C8 N7 H7 C5 #5 80 81 36 78 0.687 0.000 0.016 N7 C8 N9 H8 #15 81 80 81 5 0.185 0.000 0.057 N7 C8 H8 N9 #10 81 80 5 81 -0.220 0.000 0.057 N9 C8 H8 N7 #8 81 80 5 81 0.221 0.000 0.057 C4 N9 C8 H9 #16 78 81 80 36 0.000 0.000 0.016 C4 N9 H9 C8 #9 78 81 36 80 0.000 0.000 0.016 C8 N9 H9 C4 #4 80 81 36 78 0.000 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3899 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.735 0.001 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 58 37 78 78 0 -1.392 0.004 0.000 6.000 0.000 N1 C6 #6 C5 #5 N7 58 37 78 81 0 179.625 0.000 0.000 6.000 0.000 N1 C6 #6 N6 #7 C10 58 37 40 1 0 67.431 3.411 0.000 4.000 0.000 N1 C6 #6 N6 #7 C11 58 37 40 1 0 -154.528 0.740 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 58 37 78 0 1.367 0.003 0.000 6.000 0.000 C2 N1 #1 C6 #6 N6 37 58 37 40 0 177.619 0.010 0.000 6.000 0.000 C2 N3 #3 C4 #4 C5 37 38 78 78 0 0.628 0.001 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 38 78 81 0 -179.306 0.001 0.000 6.000 0.000 N3 C2 #2 N1 #1 C6 38 37 58 37 0 -0.298 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 38 37 58 36 0 176.560 0.022 0.000 6.000 0.000 N3 C4 #4 C5 #5 C6 38 78 78 37 0 0.455 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.719 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.911 0.000 0.000 4.000 0.000 N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.115 0.000 0.000 4.000 0.000 C4 N3 #3 C2 #2 H2 78 38 37 5 0 178.466 0.005 0.000 7.000 0.000 C4 C5 #5 C6 #6 N6 78 78 37 40 0 -177.026 0.016 0.000 6.000 0.000 C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.422 0.000 0.000 4.000 0.000 C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.806 0.002 0.000 4.000 0.000 C4 N9 #10 C8 #9 N7 78 81 80 81 0 0.120 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.889 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.144 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.830 0.000 0.000 4.000 0.000 C5 C6 #6 N1 #1 H1 78 37 58 36 0 -175.558 0.036 0.000 6.000 0.000 C5 C6 #6 N6 #7 C10 78 37 40 1 0 -117.069 3.172 0.000 4.000 0.000 C5 C6 #6 N6 #7 C11 78 37 40 1 0 20.971 0.512 0.000 4.000 0.000 C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.342 0.000 0.000 4.000 0.000 C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.888 0.000 0.000 4.000 0.000 C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.501 0.000 0.000 6.000 0.000 C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.601 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.506 0.000 0.000 4.000 0.000 C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.279 0.000 0.000 4.000 0.000 C6 N6 #7 C10 #11 H10 37 40 1 5 0 68.111 0.015 0.000 0.000 0.329 C6 N6 #7 C10 #11 H11 37 40 1 5 0 -171.917 0.015 0.000 0.000 0.329 C6 N6 #7 C10 #11 H12 37 40 1 5 0 -53.080 0.011 0.000 0.000 0.329 C6 N6 #7 C11 #12 H13 37 40 1 5 0 46.598 0.039 0.000 0.000 0.329 C6 N6 #7 C11 #12 H14 37 40 1 5 0 164.899 0.049 0.000 0.000 0.329 C6 N6 #7 C11 #12 H15 37 40 1 5 0 -75.486 0.051 0.000 0.000 0.329 N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.694 0.001 0.000 6.000 0.000 N6 C6 #6 C5 #5 N7 40 37 78 81 0 3.991 0.029 0.000 6.000 0.000 N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.336 0.000 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.907 0.000 0.000 4.000 0.000 N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.925 0.001 0.000 4.000 0.000 C10 N6 #7 C11 #12 H13 1 40 1 5 0 -174.776 0.005 0.000 0.000 0.250 C10 N6 #7 C11 #12 H14 1 40 1 5 0 -56.475 0.002 0.000 0.000 0.250 C10 N6 #7 C11 #12 H15 1 40 1 5 0 63.140 0.002 0.000 0.000 0.250 C11 N6 #7 C10 #11 H10 1 40 1 5 0 -72.002 0.024 0.000 0.000 0.250 C11 N6 #7 C10 #11 H11 1 40 1 5 0 47.970 0.024 0.000 0.000 0.250 C11 N6 #7 C10 #11 H12 1 40 1 5 0 166.807 0.029 0.000 0.000 0.250 H1 N1 #1 C2 #2 H2 36 58 37 5 0 -2.644 0.013 0.000 6.000 0.000 H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.845 0.001 0.000 4.000 0.000 H8 C8 #9 N9 #10 H9 5 80 81 36 0 -0.138 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.2468 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 64.622 16.660 35.601 -18.941 39.863 8.098 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.628 4.062 5.910 -1.848 -10.305 3.975 0.064 C5 #5 C2 #2 2.680 5.852 8.267 -2.415 14.687 4.193 0.068 C6 #6 N3 #3 2.892 1.583 2.639 -1.056 -24.605 3.995 0.065 N6 #7 C2 #2 3.609 -0.001 0.289 -0.290 -29.727 4.055 0.068 N6 #7 N3 #3 4.271 -0.052 0.016 -0.068 37.294 3.816 0.072 N6 #7 C4 #4 3.757 -0.046 0.177 -0.224 -33.947 4.055 0.068 N7 #8 N1 #1 3.680 -0.072 0.072 -0.144 8.365 3.679 0.072 N7 #8 C2 #2 4.025 -0.064 0.055 -0.118 -29.716 3.975 0.064 N7 #8 N3 #3 3.537 -0.065 0.131 -0.196 28.144 3.708 0.072 N7 #8 N6 #7 3.303 0.041 0.390 -0.349 43.583 3.791 0.071 C8 #9 C2 #2 4.423 -0.053 0.021 -0.075 25.139 4.055 0.066 C8 #9 N3 #3 3.537 -0.047 0.180 -0.228 -26.134 3.816 0.069 C8 #9 C6 #6 3.646 -0.015 0.249 -0.264 21.989 4.055 0.066 N9 #10 N1 #1 3.971 -0.061 0.027 -0.087 10.348 3.679 0.072 N9 #10 C2 #2 3.558 -0.009 0.255 -0.265 -25.174 3.975 0.064 N9 #10 C6 #6 3.550 -0.006 0.262 -0.268 -24.310 3.975 0.064 C10 #11 N1 #1 2.977 0.618 1.304 -0.687 -5.437 3.819 0.068 C10 #11 C2 #2 4.242 -0.063 0.040 -0.102 14.879 4.075 0.067 C10 #11 C4 #4 4.688 -0.042 0.011 -0.053 16.013 4.075 0.067 C10 #11 C5 #5 3.574 0.024 0.337 -0.312 7.837 4.075 0.067 C10 #11 N7 #8 4.318 -0.047 0.014 -0.061 -19.644 3.819 0.068 C11 #12 N1 #1 3.633 -0.061 0.128 -0.189 -4.467 3.819 0.068 C11 #12 C4 #4 4.392 -0.056 0.025 -0.081 17.078 4.075 0.067 C11 #12 C5 #5 3.030 1.161 2.067 -0.906 9.224 4.075 0.067 C11 #12 N7 #8 3.196 0.163 0.597 -0.434 -26.433 3.819 0.068 C11 #12 C8 #9 4.524 -0.042 0.010 -0.052 17.418 3.914 0.068 H1 #13 C4 #4 3.647 -0.027 0.013 -0.040 25.410 3.403 0.031 H1 #13 C5 #5 3.234 -0.028 0.060 -0.087 10.711 3.403 0.031 H1 #13 N6 #7 2.454 -0.014 0.036 -0.051 -38.107 2.602 0.017 H1 #13 C10 #11 2.803 0.042 0.224 -0.182 19.632 3.276 0.033 H7 #14 C4 #4 3.199 -0.025 0.068 -0.094 21.353 3.403 0.031 H7 #14 C6 #6 3.021 0.001 0.137 -0.136 18.320 3.403 0.031 H7 #14 N9 #10 3.126 -0.036 0.039 -0.075 -24.705 3.146 0.036 H7 #14 C11 #12 2.787 0.050 0.239 -0.189 19.438 3.276 0.033 H8 #15 C4 #4 3.266 0.025 0.155 -0.130 6.973 3.793 0.025 H8 #15 C5 #5 3.297 0.016 0.138 -0.122 3.449 3.793 0.025 H8 #15 H7 #14 2.540 -0.009 0.069 -0.078 6.492 2.792 0.021 H9 #16 C5 #5 3.198 -0.025 0.069 -0.094 10.662 3.403 0.031 H9 #16 N7 #8 3.137 -0.036 0.037 -0.073 -24.617 3.146 0.036 H9 #16 H8 #15 2.571 -0.013 0.059 -0.072 6.414 2.792 0.021 H10 #17 N1 #1 3.480 -0.032 0.025 -0.057 0.000 3.409 0.033 H10 #17 C5 #5 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H10 #17 C6 #6 2.766 0.544 0.923 -0.379 0.000 3.793 0.025 H10 #17 C11 #12 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H11 #18 C6 #6 3.339 0.006 0.119 -0.113 0.000 3.793 0.025 H11 #18 C11 #12 2.636 0.591 1.012 -0.421 0.000 3.599 0.028 H12 #19 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033 H12 #19 C2 #2 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025 H12 #19 C5 #5 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025 H12 #19 C6 #6 2.669 0.821 1.296 -0.476 0.000 3.793 0.025 H12 #19 C11 #12 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H12 #19 H1 #13 2.271 0.093 0.255 -0.162 0.000 2.792 0.021 H13 #20 C5 #5 2.959 0.220 0.466 -0.246 0.000 3.793 0.025 H13 #20 C6 #6 2.678 0.790 1.255 -0.465 0.000 3.793 0.025 H13 #20 N7 #8 2.997 0.010 0.162 -0.152 0.000 3.409 0.033 H13 #20 C10 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H13 #20 H7 #14 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021 H14 #21 C6 #6 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H14 #21 C10 #11 2.689 0.459 0.829 -0.370 0.000 3.599 0.028 H14 #21 H11 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H15 #22 C5 #5 3.107 0.094 0.274 -0.180 0.000 3.793 0.025 H15 #22 C6 #6 2.876 0.330 0.625 -0.295 0.000 3.793 0.025 H15 #22 N7 #8 2.897 0.051 0.240 -0.189 0.000 3.409 0.033 H15 #22 C10 #11 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H15 #22 H7 #14 2.244 0.116 0.291 -0.175 0.000 2.792 0.021 H15 #22 H10 #17 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022 H15 #22 H11 #18 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022 H2 #23 C4 #4 3.247 0.030 0.166 -0.135 7.014 3.793 0.025 H2 #23 C5 #5 3.767 -0.025 0.027 -0.051 4.032 3.793 0.025 H2 #23 C6 #6 3.339 0.007 0.119 -0.113 5.534 3.793 0.025 H2 #23 H1 #13 2.334 0.052 0.187 -0.136 7.162 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COKDEL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5 H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5 H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5 H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5 H83 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC H83 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194 C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.80918 Bond Stretching 2.13773 Angle Bending 1.64056 Out-of-Plane Bending 0.00000 Stretch-Bend 0.17344 Bond Torsion Rotatable Bonds 3.36490 Ring Bonds 0.00000 Total Torsion 3.36490 Nonbonded vdW Repulsion 35.05613 vdW Attraction -22.20529 Net vdW 12.85084 Electrostatic -8.35829 RMS gradient = 1.58E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770 S1 #1 O2 #3 17 6 0 1.611 1.608 0.003 0.004 5.779 S1 #1 C1 #4 17 1 0 1.810 1.813 -0.003 0.002 2.841 O2 #3 C2 #5 6 1 0 1.433 1.418 0.015 0.079 5.047 C1 #4 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #4 H12 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #4 H13 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #5 C3 #6 1 4 0 1.481 1.459 0.022 0.153 4.707 C2 #5 C5 #8 1 1 0 1.563 1.508 0.055 0.820 4.258 C2 #5 H2 #12 1 5 0 1.100 1.093 0.007 0.015 4.766 C3 #6 C4 #7 4 4 0 1.201 1.200 0.001 0.002 15.206 C4 #7 H4 #13 4 5 0 1.066 1.065 0.001 0.000 5.726 C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.385 4.258 C5 #8 C7 #10 1 1 0 1.541 1.508 0.033 0.320 4.258 C5 #8 C8 #11 1 1 0 1.542 1.508 0.034 0.333 4.258 C6 #9 H61 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #9 H63 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #10 H72 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H73 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 H81 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H82 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 H83 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1377 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.163 107.431 -0.268 0.003 1.850 O1 S1 #1 C1 7 17 1 0 107.525 107.104 0.421 0.005 1.408 O2 S1 #1 C1 6 17 1 0 93.002 92.132 0.870 0.031 1.863 S1 O2 #3 C2 17 6 1 0 115.555 111.951 3.604 0.414 1.493 S1 C1 #4 H11 17 1 5 0 109.331 107.944 1.387 0.026 0.634 S1 C1 #4 H12 17 1 5 0 108.669 107.944 0.725 0.007 0.634 S1 C1 #4 H13 17 1 5 0 109.802 107.944 1.858 0.047 0.634 H11 C1 #4 H12 5 1 5 0 109.463 108.836 0.627 0.004 0.516 H11 C1 #4 H13 5 1 5 0 110.034 108.836 1.198 0.016 0.516 H12 C1 #4 H13 5 1 5 0 109.520 108.836 0.684 0.005 0.516 O2 C2 #5 C3 6 1 4 0 108.407 109.977 -1.570 0.070 1.273 O2 C2 #5 C5 6 1 1 0 108.804 108.133 0.671 0.010 0.992 O2 C2 #5 H2 6 1 5 0 110.996 108.577 2.419 0.098 0.781 C3 C2 #5 C5 4 1 1 0 112.687 110.265 2.422 0.127 1.006 C3 C2 #5 H2 4 1 5 0 108.300 111.417 -3.117 0.134 0.615 C5 C2 #5 H2 1 1 5 0 107.669 110.549 -2.880 0.118 0.636 C2 C3 #6 C4 1 4 4 0 179.407 180.000 -0.593 0.003 0.423 C3 C4 #7 H4 4 4 5 0 179.964 180.000 -0.036 0.000 0.281 C2 C5 #8 C6 1 1 1 0 108.994 109.608 -0.614 0.007 0.851 C2 C5 #8 C7 1 1 1 0 110.790 109.608 1.182 0.026 0.851 C2 C5 #8 C8 1 1 1 0 111.968 109.608 2.360 0.102 0.851 C6 C5 #8 C7 1 1 1 0 108.022 109.608 -1.586 0.047 0.851 C6 C5 #8 C8 1 1 1 0 107.819 109.608 -1.789 0.060 0.851 C7 C5 #8 C8 1 1 1 0 109.124 109.608 -0.484 0.004 0.851 C5 C6 #9 H61 1 1 5 0 111.178 110.549 0.629 0.005 0.636 C5 C6 #9 H62 1 1 5 0 111.684 110.549 1.135 0.018 0.636 C5 C6 #9 H63 1 1 5 0 111.045 110.549 0.496 0.003 0.636 H61 C6 #9 H62 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 H61 C6 #9 H63 5 1 5 0 107.593 108.836 -1.243 0.018 0.516 H62 C6 #9 H63 5 1 5 0 107.817 108.836 -1.019 0.012 0.516 C5 C7 #10 H71 1 1 5 0 111.823 110.549 1.274 0.022 0.636 C5 C7 #10 H72 1 1 5 0 111.075 110.549 0.526 0.004 0.636 C5 C7 #10 H73 1 1 5 0 111.082 110.549 0.533 0.004 0.636 H71 C7 #10 H72 5 1 5 0 107.151 108.836 -1.685 0.033 0.516 H71 C7 #10 H73 5 1 5 0 107.925 108.836 -0.911 0.009 0.516 H72 C7 #10 H73 5 1 5 0 107.583 108.836 -1.253 0.018 0.516 C5 C8 #11 H81 1 1 5 0 111.580 110.549 1.031 0.015 0.636 C5 C8 #11 H82 1 1 5 0 110.923 110.549 0.374 0.002 0.636 C5 C8 #11 H83 1 1 5 0 111.684 110.549 1.135 0.018 0.636 H81 C8 #11 H82 5 1 5 0 107.375 108.836 -1.461 0.024 0.516 H81 C8 #11 H83 5 1 5 0 107.875 108.836 -0.961 0.011 0.516 H82 C8 #11 H83 5 1 5 0 107.184 108.836 -1.652 0.031 0.516 TOTAL ANGLE STRAIN ENERGY = 1.6406 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.163 -0.268 0.000 0.000 0.300 O2 S1 #1 O1 6 17 7 0 107.163 -0.268 0.003 -0.001 0.300 O1 S1 #1 C1 7 17 1 0 107.525 0.421 0.000 0.000 0.300 C1 S1 #1 O1 1 17 7 0 107.525 0.421 -0.003 -0.001 0.300 O2 S1 #1 C1 6 17 1 0 93.002 0.870 0.003 0.002 0.300 C1 S1 #1 O2 1 17 6 0 93.002 0.870 -0.003 -0.002 0.300 S1 O2 #3 C2 17 6 1 0 115.555 3.604 0.003 0.014 0.500 C2 O2 #3 S1 1 6 17 0 115.555 3.604 0.015 0.041 0.300 S1 C1 #4 H11 17 1 5 0 109.331 1.387 -0.003 -0.004 0.350 H11 C1 #4 S1 5 1 17 0 109.331 1.387 0.000 0.000 0.050 S1 C1 #4 H12 17 1 5 0 108.669 0.725 -0.003 -0.002 0.350 H12 C1 #4 S1 5 1 17 0 108.669 0.725 -0.001 0.000 0.050 S1 C1 #4 H13 17 1 5 0 109.802 1.858 -0.003 -0.005 0.350 H13 C1 #4 S1 5 1 17 0 109.802 1.858 0.000 0.000 0.050 H11 C1 #4 H12 5 1 5 0 109.463 0.627 0.000 0.000 0.115 H12 C1 #4 H11 5 1 5 0 109.463 0.627 -0.001 0.000 0.115 H11 C1 #4 H13 5 1 5 0 110.034 1.198 0.000 0.000 0.115 H13 C1 #4 H11 5 1 5 0 110.034 1.198 0.000 0.000 0.115 H12 C1 #4 H13 5 1 5 0 109.520 0.684 -0.001 0.000 0.115 H13 C1 #4 H12 5 1 5 0 109.520 0.684 0.000 0.000 0.115 O2 C2 #5 C3 6 1 4 0 108.407 -1.570 0.015 -0.018 0.300 C3 C2 #5 O2 4 1 6 0 108.407 -1.570 0.022 -0.026 0.300 O2 C2 #5 C5 6 1 1 0 108.804 0.671 0.015 0.011 0.417 C5 C2 #5 O2 1 1 6 0 108.804 0.671 0.055 0.016 0.173 O2 C2 #5 H2 6 1 5 0 110.996 2.419 0.015 0.040 0.436 H2 C2 #5 O2 5 1 6 0 110.996 2.419 0.007 0.001 0.013 C3 C2 #5 C5 4 1 1 0 112.687 2.422 0.022 0.040 0.300 C5 C2 #5 C3 1 1 4 0 112.687 2.422 0.055 0.100 0.300 C3 C2 #5 H2 4 1 5 0 108.300 -3.117 0.022 -0.051 0.300 H2 C2 #5 C3 5 1 4 0 108.300 -3.117 0.007 -0.005 0.100 C5 C2 #5 H2 1 1 5 0 107.669 -2.880 0.055 -0.090 0.227 H2 C2 #5 C5 5 1 1 0 107.669 -2.880 0.007 -0.003 0.070 C2 C5 #8 C6 1 1 1 0 108.994 -0.614 0.055 -0.017 0.206 C6 C5 #8 C2 1 1 1 0 108.994 -0.614 0.037 -0.012 0.206 C2 C5 #8 C7 1 1 1 0 110.790 1.182 0.055 0.033 0.206 C7 C5 #8 C2 1 1 1 0 110.790 1.182 0.033 0.020 0.206 C2 C5 #8 C8 1 1 1 0 111.968 2.360 0.055 0.067 0.206 C8 C5 #8 C2 1 1 1 0 111.968 2.360 0.034 0.042 0.206 C6 C5 #8 C7 1 1 1 0 108.022 -1.586 0.037 -0.030 0.206 C7 C5 #8 C6 1 1 1 0 108.022 -1.586 0.033 -0.027 0.206 C6 C5 #8 C8 1 1 1 0 107.819 -1.789 0.037 -0.034 0.206 C8 C5 #8 C6 1 1 1 0 107.819 -1.789 0.034 -0.032 0.206 C7 C5 #8 C8 1 1 1 0 109.124 -0.484 0.033 -0.008 0.206 C8 C5 #8 C7 1 1 1 0 109.124 -0.484 0.034 -0.009 0.206 C5 C6 #9 H61 1 1 5 0 111.178 0.629 0.037 0.013 0.227 H61 C6 #9 C5 5 1 1 0 111.178 0.629 0.003 0.000 0.070 C5 C6 #9 H62 1 1 5 0 111.684 1.135 0.037 0.024 0.227 H62 C6 #9 C5 5 1 1 0 111.684 1.135 0.003 0.001 0.070 C5 C6 #9 H63 1 1 5 0 111.045 0.496 0.037 0.010 0.227 H63 C6 #9 C5 5 1 1 0 111.045 0.496 0.003 0.000 0.070 H61 C6 #9 H62 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H62 C6 #9 H61 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H61 C6 #9 H63 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 H63 C6 #9 H61 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 H62 C6 #9 H63 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115 H63 C6 #9 H62 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115 C5 C7 #10 H71 1 1 5 0 111.823 1.274 0.033 0.024 0.227 H71 C7 #10 C5 5 1 1 0 111.823 1.274 0.002 0.000 0.070 C5 C7 #10 H72 1 1 5 0 111.075 0.526 0.033 0.010 0.227 H72 C7 #10 C5 5 1 1 0 111.075 0.526 0.003 0.000 0.070 C5 C7 #10 H73 1 1 5 0 111.082 0.533 0.033 0.010 0.227 H73 C7 #10 C5 5 1 1 0 111.082 0.533 0.003 0.000 0.070 H71 C7 #10 H72 5 1 5 0 107.151 -1.685 0.002 -0.001 0.115 H72 C7 #10 H71 5 1 5 0 107.151 -1.685 0.003 -0.002 0.115 H71 C7 #10 H73 5 1 5 0 107.925 -0.911 0.002 -0.001 0.115 H73 C7 #10 H71 5 1 5 0 107.925 -0.911 0.003 -0.001 0.115 H72 C7 #10 H73 5 1 5 0 107.583 -1.253 0.003 -0.001 0.115 H73 C7 #10 H72 5 1 5 0 107.583 -1.253 0.003 -0.001 0.115 C5 C8 #11 H81 1 1 5 0 111.580 1.031 0.034 0.020 0.227 H81 C8 #11 C5 5 1 1 0 111.580 1.031 0.002 0.000 0.070 C5 C8 #11 H82 1 1 5 0 110.923 0.374 0.034 0.007 0.227 H82 C8 #11 C5 5 1 1 0 110.923 0.374 0.003 0.000 0.070 C5 C8 #11 H83 1 1 5 0 111.684 1.135 0.034 0.022 0.227 H83 C8 #11 C5 5 1 1 0 111.684 1.135 0.002 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.375 -1.461 0.002 -0.001 0.115 H82 C8 #11 H81 5 1 5 0 107.375 -1.461 0.003 -0.001 0.115 H81 C8 #11 H83 5 1 5 0 107.875 -0.961 0.002 -0.001 0.115 H83 C8 #11 H81 5 1 5 0 107.875 -0.961 0.002 -0.001 0.115 H82 C8 #11 H83 5 1 5 0 107.184 -1.652 0.003 -0.002 0.115 H83 C8 #11 H82 5 1 5 0 107.184 -1.652 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1734 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 O2 C1 #4 7 17 6 1 70.401 0.000 0.000 O1 S1 C1 O2 #3 7 17 1 6 -70.721 0.000 0.000 O2 S1 C1 O1 #2 6 17 1 7 64.336 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O2 #3 C2 #5 C3 17 6 1 4 0 94.592 0.124 0.000 0.000 0.200 S1 O2 #3 C2 #5 C5 17 6 1 1 0 -142.538 0.138 0.000 0.000 0.200 S1 O2 #3 C2 #5 H2 17 6 1 5 0 -24.236 0.130 0.000 0.000 0.200 O1 S1 #1 O2 #3 C2 7 17 6 1 0 64.163 1.153 0.000 1.423 0.000 O1 S1 #1 C1 #4 H11 7 17 1 5 0 172.927 0.007 0.000 0.000 0.212 O1 S1 #1 C1 #4 H12 7 17 1 5 0 -67.650 0.008 0.000 0.000 0.212 O1 S1 #1 C1 #4 H13 7 17 1 5 0 52.119 0.009 0.000 0.000 0.212 O2 S1 #1 C1 #4 H11 6 17 1 5 0 63.874 0.004 0.000 0.000 0.350 O2 S1 #1 C1 #4 H12 6 17 1 5 0 -176.703 0.003 0.000 0.000 0.350 O2 S1 #1 C1 #4 H13 6 17 1 5 0 -56.934 0.002 0.000 0.000 0.350 O2 C2 #5 C5 #8 C6 6 1 1 1 0 60.551 0.819 -0.688 1.757 0.477 O2 C2 #5 C5 #8 C7 6 1 1 1 0 179.281 0.000 -0.688 1.757 0.477 O2 C2 #5 C5 #8 C8 6 1 1 1 0 -58.645 0.759 -0.688 1.757 0.477 C1 S1 #1 O2 #3 C2 1 17 6 1 0 173.540 0.018 0.000 1.423 0.000 C2 C5 #8 C6 #9 H61 1 1 1 5 0 177.254 0.000 0.639 -0.630 0.264 C2 C5 #8 C6 #9 H62 1 1 1 5 0 -62.892 -0.033 0.639 -0.630 0.264 C2 C5 #8 C6 #9 H63 1 1 1 5 0 57.493 0.044 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H71 1 1 1 5 0 65.115 -0.060 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H72 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H73 1 1 1 5 0 -55.528 0.076 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H81 1 1 1 5 0 58.175 0.034 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H82 1 1 1 5 0 177.846 0.000 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H83 1 1 1 5 0 -62.654 -0.030 0.639 -0.630 0.264 C3 C2 #5 C5 #8 C6 4 1 1 1 0 -179.191 0.000 0.000 0.000 0.300 C3 C2 #5 C5 #8 C7 4 1 1 1 0 -60.461 0.000 0.000 0.000 0.300 C3 C2 #5 C5 #8 C8 4 1 1 1 0 61.613 0.001 0.000 0.000 0.300 C6 C5 #8 C2 #5 H2 1 1 1 5 0 -59.827 0.009 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H71 1 1 1 5 0 -175.569 0.001 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H72 1 1 1 5 0 -55.917 0.069 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H73 1 1 1 5 0 63.787 -0.044 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H81 1 1 1 5 0 -61.711 -0.017 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H82 1 1 1 5 0 57.960 0.037 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H83 1 1 1 5 0 177.459 0.000 0.639 -0.630 0.264 C7 C5 #8 C2 #5 H2 1 1 1 5 0 58.902 0.023 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H61 1 1 1 5 0 56.807 0.055 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H62 1 1 1 5 0 176.661 0.000 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H63 1 1 1 5 0 -62.954 -0.033 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H81 1 1 1 5 0 -178.803 0.000 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H82 1 1 1 5 0 -59.132 0.019 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H83 1 1 1 5 0 60.368 0.002 0.639 -0.630 0.264 C8 C5 #8 C2 #5 H2 1 1 1 5 0 -179.024 0.000 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H61 1 1 1 5 0 -60.997 -0.007 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H62 1 1 1 5 0 58.857 0.023 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H63 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H71 1 1 1 5 0 -58.607 0.027 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H72 1 1 1 5 0 61.046 -0.008 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H73 1 1 1 5 0 -179.250 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 3.3649 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.857 12.851 35.056 -22.205 -8.358 3.365 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #2 3.041 0.304 0.820 -0.516 -19.336 3.747 0.067 C2 #5 C1 #4 3.871 -0.067 0.084 -0.152 5.900 3.938 0.068 C3 #6 S1 #1 3.339 0.910 2.112 -1.202 -5.269 4.206 0.134 C3 #6 O1 #2 4.144 -0.054 0.027 -0.081 7.918 3.889 0.062 C3 #6 C1 #4 4.632 -0.044 0.012 -0.056 -2.745 4.053 0.067 C4 #7 S1 #1 4.240 -0.134 0.121 -0.255 -4.912 4.206 0.134 C4 #7 O2 #3 3.414 0.032 0.338 -0.307 4.224 3.909 0.064 C5 #8 S1 #1 3.826 -0.095 0.324 -0.419 0.000 4.111 0.131 C5 #8 O1 #2 4.015 -0.057 0.027 -0.085 0.000 3.747 0.067 C5 #8 C4 #7 3.592 0.005 0.299 -0.293 0.000 4.053 0.067 C6 #9 S1 #1 3.972 -0.125 0.203 -0.328 0.000 4.111 0.131 C6 #9 O1 #2 3.694 -0.066 0.080 -0.146 0.000 3.747 0.067 C6 #9 O2 #3 2.900 0.748 1.492 -0.744 0.000 3.771 0.068 C6 #9 C3 #6 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067 C7 #10 O2 #3 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068 C7 #10 C3 #6 3.031 1.079 1.955 -0.876 0.000 4.053 0.067 C7 #10 C4 #7 3.824 -0.056 0.139 -0.195 0.000 4.053 0.067 C8 #11 S1 #1 4.537 -0.101 0.036 -0.137 0.000 4.111 0.131 C8 #11 O2 #3 2.938 0.617 1.302 -0.685 0.000 3.771 0.068 C8 #11 C3 #6 3.066 0.927 1.742 -0.815 0.000 4.053 0.067 C8 #11 C4 #7 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067 H2 #12 S1 #1 2.609 2.294 3.441 -1.147 0.000 3.841 0.047 H2 #12 O1 #2 2.604 0.245 0.568 -0.323 0.000 3.280 0.036 H2 #12 C4 #7 3.200 0.038 0.182 -0.144 0.000 3.763 0.025 H2 #12 C6 #9 2.729 0.377 0.714 -0.337 0.000 3.599 0.028 H2 #12 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H2 #12 C8 #11 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H4 #13 C2 #5 3.748 -0.026 0.017 -0.043 5.571 3.599 0.028 H11 #14 O1 #2 3.594 -0.029 0.011 -0.040 0.000 3.280 0.036 H11 #14 O2 #3 2.698 0.162 0.436 -0.274 0.000 3.325 0.035 H12 #15 O1 #2 2.968 -0.013 0.126 -0.139 0.000 3.280 0.036 H12 #15 O2 #3 3.467 -0.033 0.021 -0.054 0.000 3.325 0.035 H13 #16 O1 #2 2.867 0.017 0.191 -0.174 0.000 3.280 0.036 H13 #16 O2 #3 2.640 0.239 0.554 -0.316 0.000 3.325 0.035 H61 #17 C2 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H61 #17 C7 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H61 #17 C8 #11 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H62 #18 S1 #1 3.562 -0.033 0.122 -0.155 0.000 3.841 0.047 H62 #18 O1 #2 3.361 -0.035 0.026 -0.062 0.000 3.280 0.036 H62 #18 O2 #3 2.602 0.301 0.648 -0.347 0.000 3.325 0.035 H62 #18 C1 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028 H62 #18 C2 #5 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H62 #18 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H62 #18 C8 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H62 #18 H2 #12 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H63 #19 S1 #1 3.944 -0.046 0.034 -0.080 0.000 3.841 0.047 H63 #19 O1 #2 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036 H63 #19 O2 #3 3.247 -0.035 0.048 -0.082 0.000 3.325 0.035 H63 #19 C2 #5 2.755 0.330 0.647 -0.317 0.000 3.599 0.028 H63 #19 C7 #10 2.768 0.309 0.616 -0.307 0.000 3.599 0.028 H63 #19 C8 #11 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63 #19 H2 #12 2.497 0.045 0.179 -0.133 0.000 2.970 0.022 H71 #20 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028 H71 #20 C3 #6 2.765 0.508 0.876 -0.369 0.000 3.763 0.025 H71 #20 C4 #7 3.238 0.026 0.159 -0.133 0.000 3.763 0.025 H71 #20 C6 #9 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H71 #20 C8 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028 H72 #21 C2 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028 H72 #21 C6 #9 2.710 0.414 0.767 -0.352 0.000 3.599 0.028 H72 #21 C8 #11 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H72 #21 H61 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H72 #21 H63 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H73 #22 C2 #5 2.773 0.301 0.606 -0.304 0.000 3.599 0.028 H73 #22 C3 #6 3.335 0.002 0.112 -0.110 0.000 3.763 0.025 H73 #22 C6 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H73 #22 C8 #11 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H73 #22 H2 #12 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H73 #22 H61 #17 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022 H73 #22 H63 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H81 #23 S1 #1 4.168 -0.039 0.016 -0.055 0.000 3.841 0.047 H81 #23 O2 #3 2.618 0.273 0.606 -0.333 0.000 3.325 0.035 H81 #23 C2 #5 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H81 #23 C3 #6 3.420 -0.011 0.083 -0.094 0.000 3.763 0.025 H81 #23 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H81 #23 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #23 H61 #17 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H81 #23 H62 #18 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H82 #24 C2 #5 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028 H82 #24 C6 #9 2.721 0.393 0.736 -0.343 0.000 3.599 0.028 H82 #24 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H82 #24 H61 #17 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H82 #24 H62 #18 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #24 H71 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H82 #24 H72 #21 2.561 0.020 0.134 -0.113 0.000 2.970 0.022 H83 #25 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H83 #25 C2 #5 2.861 0.185 0.434 -0.249 0.000 3.599 0.028 H83 #25 C3 #6 2.785 0.463 0.815 -0.352 0.000 3.763 0.025 H83 #25 C4 #7 3.270 0.017 0.142 -0.125 0.000 3.763 0.025 H83 #25 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H83 #25 C7 #10 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H83 #25 H71 #20 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H83 #25 H72 #21 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COKROJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65 C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1 N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37 C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40 O2 #25 32 O3 #26 32 S1 #27 18 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C O2 #25 O2S O3 #26 O2S S1 #27 SO2N OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410 C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180 N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150 C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900 O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000 C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000 N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000 C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000 O2 #25 0.000 O3 #26 0.000 S1 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.31871 Bond Stretching 2.42572 Angle Bending 13.31079 Out-of-Plane Bending 0.80083 Stretch-Bend -0.07507 Bond Torsion Rotatable Bonds 3.17103 Ring Bonds 0.54142 Total Torsion 3.71245 Nonbonded vdW Repulsion 45.45046 vdW Attraction -25.69935 Net vdW 19.75111 Electrostatic 6.39288 RMS gradient = 1.64E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H1 #1 C2 #14 5 64 0 1.079 1.080 -0.001 0.001 5.506 H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306 H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.001 5.306 H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306 H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306 H9 #9 N3 #24 28 40 0 1.015 1.018 -0.003 0.006 6.576 H10 #10 N3 #24 28 40 0 1.014 1.018 -0.004 0.007 6.576 O1 #11 N1 #12 59 65 0 1.381 1.388 -0.007 0.018 4.756 O1 #11 C3 #15 59 63 0 1.358 1.360 -0.002 0.002 5.787 N1 #12 C1 #13 65 64 0 1.338 1.335 0.003 0.006 8.258 C1 #13 C2 #14 64 64 0 1.416 1.418 -0.002 0.001 4.313 C1 #13 N2 #17 64 62 0 1.375 1.364 0.011 0.057 6.273 C2 #14 C3 #15 64 63 0 1.371 1.377 -0.006 0.017 7.118 C3 #15 C4 #16 63 1 0 1.470 1.471 -0.001 0.001 4.481 N2 #17 S1 #27 62 18 0 1.593 1.570 0.023 0.199 5.510 C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.143 5.573 C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.176 5.573 C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.472 3.281 C6 #19 C7 #20 37 37 0 1.397 1.374 0.023 0.207 5.573 C7 #20 C8 #21 37 37 0 1.400 1.374 0.026 0.253 5.573 C8 #21 C9 #22 37 37 0 1.400 1.374 0.026 0.254 5.573 C8 #21 N3 #24 37 40 0 1.405 1.398 0.007 0.024 6.168 C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.205 5.573 O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.226 10.748 O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.146 10.748 TOTAL BOND STRAIN ENERGY = 2.4257 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #11 C3 65 59 63 0 109.376 107.755 1.621 0.100 1.750 O1 N1 #12 C1 59 65 64 0 106.333 103.452 2.881 0.319 1.788 N1 C1 #13 C2 65 64 64 0 110.502 113.570 -3.068 0.193 0.916 N1 C1 #13 N2 65 64 62 0 126.352 121.703 4.649 0.492 1.073 C2 C1 #13 N2 64 64 62 0 123.144 126.560 -3.416 0.232 0.885 H1 C2 #14 C1 5 64 64 0 127.781 127.405 0.376 0.002 0.546 H1 C2 #14 C3 5 64 63 0 127.497 126.170 1.327 0.019 0.501 C1 C2 #14 C3 64 64 63 0 104.722 108.239 -3.517 0.241 0.866 O1 C3 #15 C2 59 63 64 0 109.067 110.108 -1.041 0.025 1.035 O1 C3 #15 C4 59 63 1 0 116.446 115.253 1.193 0.036 1.175 C2 C3 #15 C4 64 63 1 0 134.488 131.378 3.110 0.153 0.737 H2 C4 #16 H3 5 1 5 0 108.369 108.836 -0.467 0.002 0.516 H2 C4 #16 H4 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 H2 C4 #16 C3 5 1 63 0 110.579 110.467 0.112 0.000 0.621 H3 C4 #16 H4 5 1 5 0 108.065 108.836 -0.771 0.007 0.516 H3 C4 #16 C3 5 1 63 0 110.579 110.467 0.112 0.000 0.621 H4 C4 #16 C3 5 1 63 0 111.084 110.467 0.617 0.005 0.621 C1 N2 #17 S1 64 62 18 0 121.517 110.366 11.151 3.310 1.317 C6 C5 #18 C10 37 37 37 0 120.730 119.977 0.753 0.008 0.669 C6 C5 #18 S1 37 37 18 0 120.269 113.991 6.278 0.850 1.029 C10 C5 #18 S1 37 37 18 0 118.971 113.991 4.980 0.540 1.029 H5 C6 #19 C5 5 37 37 0 119.877 120.571 -0.694 0.006 0.563 H5 C6 #19 C7 5 37 37 0 120.726 120.571 0.155 0.000 0.563 C5 C6 #19 C7 37 37 37 0 119.378 119.977 -0.599 0.005 0.669 H6 C7 #20 C6 5 37 37 0 118.612 120.571 -1.959 0.048 0.563 H6 C7 #20 C8 5 37 37 0 120.708 120.571 0.137 0.000 0.563 C6 C7 #20 C8 37 37 37 0 120.679 119.977 0.702 0.007 0.669 C7 C8 #21 C9 37 37 37 0 118.983 119.977 -0.994 0.015 0.669 C7 C8 #21 N3 37 37 40 0 120.169 121.633 -1.464 0.050 1.045 C9 C8 #21 N3 37 37 40 0 120.116 121.633 -1.517 0.053 1.045 H7 C9 #22 C8 5 37 37 0 120.533 120.571 -0.038 0.000 0.563 H7 C9 #22 C10 5 37 37 0 118.850 120.571 -1.721 0.037 0.563 C8 C9 #22 C10 37 37 37 0 120.614 119.977 0.637 0.006 0.669 H8 C10 #23 C5 5 37 37 0 119.888 120.571 -0.683 0.006 0.563 H8 C10 #23 C9 5 37 37 0 120.706 120.571 0.135 0.000 0.563 C5 C10 #23 C9 37 37 37 0 119.405 119.977 -0.572 0.005 0.669 H9 N3 #24 H10 28 40 28 0 112.645 109.160 3.485 0.146 0.560 H9 N3 #24 C8 28 40 37 0 112.268 110.288 1.980 0.056 0.662 H10 N3 #24 C8 28 40 37 0 112.432 110.288 2.144 0.066 0.662 N2 S1 #27 C5 62 18 37 0 108.127 110.665 -2.538 0.169 1.178 N2 S1 #27 O2 62 18 32 0 112.807 121.426 -8.619 2.289 1.326 N2 S1 #27 O3 62 18 32 0 116.910 121.426 -4.516 0.611 1.326 C5 S1 #27 O2 37 18 32 0 100.830 105.280 -4.450 0.670 1.497 C5 S1 #27 O3 37 18 32 0 103.500 105.280 -1.780 0.105 1.497 O2 S1 #27 O3 32 18 32 0 112.767 120.924 -8.157 2.419 1.569 TOTAL ANGLE STRAIN ENERGY = 13.3108 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #11 C3 65 59 63 0 109.376 1.621 -0.007 -0.026 0.874 C3 O1 #11 N1 63 59 65 0 109.376 1.621 -0.002 -0.007 0.723 O1 N1 #12 C1 59 65 64 0 106.333 2.881 -0.007 -0.061 1.177 C1 N1 #12 O1 64 65 59 0 106.333 2.881 0.003 0.014 0.594 N1 C1 #13 C2 65 64 64 0 110.502 -3.068 0.003 -0.010 0.403 C2 C1 #13 N1 64 64 65 0 110.502 -3.068 -0.002 0.001 0.079 N1 C1 #13 N2 65 64 62 0 126.352 4.649 0.003 0.011 0.300 N2 C1 #13 N1 62 64 65 0 126.352 4.649 0.011 0.040 0.300 C2 C1 #13 N2 64 64 62 0 123.144 -3.416 -0.002 0.004 0.300 N2 C1 #13 C2 62 64 64 0 123.144 -3.416 0.011 -0.029 0.300 H1 C2 #14 C1 5 64 64 0 127.781 0.376 -0.001 0.000 0.085 C1 C2 #14 H1 64 64 5 0 127.781 0.376 -0.002 -0.001 0.369 H1 C2 #14 C3 5 64 63 0 127.497 1.327 -0.001 0.000 0.086 C3 C2 #14 H1 63 64 5 0 127.497 1.327 -0.006 -0.007 0.345 C1 C2 #14 C3 64 64 63 0 104.722 -3.517 -0.002 0.000 0.030 C3 C2 #14 C1 63 64 64 0 104.722 -3.517 -0.006 0.011 0.206 O1 C3 #15 C2 59 63 64 0 109.067 -1.041 -0.002 0.005 0.852 C2 C3 #15 O1 64 63 59 0 109.067 -1.041 -0.006 0.005 0.332 O1 C3 #15 C4 59 63 1 0 116.446 1.193 -0.002 -0.002 0.300 C4 C3 #15 O1 1 63 59 0 116.446 1.193 -0.001 -0.001 0.300 C2 C3 #15 C4 64 63 1 0 134.488 3.110 -0.006 -0.014 0.300 C4 C3 #15 C2 1 63 64 0 134.488 3.110 -0.001 -0.003 0.300 H2 C4 #16 H3 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 H3 C4 #16 H2 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 H2 C4 #16 H4 5 1 5 0 108.062 -0.774 0.001 0.000 0.115 H4 C4 #16 H2 5 1 5 0 108.062 -0.774 0.001 0.000 0.115 H2 C4 #16 C3 5 1 63 0 110.579 0.112 0.001 0.000 0.100 C3 C4 #16 H2 63 1 5 0 110.579 0.112 -0.001 0.000 0.300 H3 C4 #16 H4 5 1 5 0 108.065 -0.771 0.001 0.000 0.115 H4 C4 #16 H3 5 1 5 0 108.065 -0.771 0.001 0.000 0.115 H3 C4 #16 C3 5 1 63 0 110.579 0.112 0.001 0.000 0.100 C3 C4 #16 H3 63 1 5 0 110.579 0.112 -0.001 0.000 0.300 H4 C4 #16 C3 5 1 63 0 111.084 0.617 0.001 0.000 0.100 C3 C4 #16 H4 63 1 5 0 111.084 0.617 -0.001 -0.001 0.300 C1 N2 #17 S1 64 62 18 0 121.517 11.151 0.011 0.096 0.300 S1 N2 #17 C1 18 62 64 0 121.517 11.151 0.023 0.321 0.500 C6 C5 #18 C10 37 37 37 0 120.730 0.753 0.019 -0.015 -0.411 C10 C5 #18 C6 37 37 37 0 120.730 0.753 0.021 -0.017 -0.411 C6 C5 #18 S1 37 37 18 0 120.269 6.278 0.019 0.091 0.300 S1 C5 #18 C6 18 37 37 0 120.269 6.278 0.047 0.369 0.500 C10 C5 #18 S1 37 37 18 0 118.971 4.980 0.021 0.080 0.300 S1 C5 #18 C10 18 37 37 0 118.971 4.980 0.047 0.293 0.500 H5 C6 #19 C5 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279 C5 C6 #19 H5 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250 H5 C6 #19 C7 5 37 37 0 120.726 0.155 0.003 0.000 0.279 C7 C6 #19 H5 37 37 5 0 120.726 0.155 0.023 0.002 0.250 C5 C6 #19 C7 37 37 37 0 119.378 -0.599 0.019 0.012 -0.411 C7 C6 #19 C5 37 37 37 0 119.378 -0.599 0.023 0.014 -0.411 H6 C7 #20 C6 5 37 37 0 118.612 -1.959 0.001 -0.002 0.279 C6 C7 #20 H6 37 37 5 0 118.612 -1.959 0.023 -0.029 0.250 H6 C7 #20 C8 5 37 37 0 120.708 0.137 0.001 0.000 0.279 C8 C7 #20 H6 37 37 5 0 120.708 0.137 0.026 0.002 0.250 C6 C7 #20 C8 37 37 37 0 120.679 0.702 0.023 -0.017 -0.411 C8 C7 #20 C6 37 37 37 0 120.679 0.702 0.026 -0.019 -0.411 C7 C8 #21 C9 37 37 37 0 118.983 -0.994 0.026 0.026 -0.411 C9 C8 #21 C7 37 37 37 0 118.983 -0.994 0.026 0.026 -0.411 C7 C8 #21 N3 37 37 40 0 120.169 -1.464 0.026 -0.041 0.429 N3 C8 #21 C7 40 37 37 0 120.169 -1.464 0.007 -0.024 0.901 C9 C8 #21 N3 37 37 40 0 120.116 -1.517 0.026 -0.042 0.429 N3 C8 #21 C9 40 37 37 0 120.116 -1.517 0.007 -0.025 0.901 H7 C9 #22 C8 5 37 37 0 120.533 -0.038 0.001 0.000 0.279 C8 C9 #22 H7 37 37 5 0 120.533 -0.038 0.026 -0.001 0.250 H7 C9 #22 C10 5 37 37 0 118.850 -1.721 0.001 -0.001 0.279 C10 C9 #22 H7 37 37 5 0 118.850 -1.721 0.023 -0.025 0.250 C8 C9 #22 C10 37 37 37 0 120.614 0.637 0.026 -0.017 -0.411 C10 C9 #22 C8 37 37 37 0 120.614 0.637 0.023 -0.015 -0.411 H8 C10 #23 C5 5 37 37 0 119.888 -0.683 0.002 -0.001 0.279 C5 C10 #23 H8 37 37 5 0 119.888 -0.683 0.021 -0.009 0.250 H8 C10 #23 C9 5 37 37 0 120.706 0.135 0.002 0.000 0.279 C9 C10 #23 H8 37 37 5 0 120.706 0.135 0.023 0.002 0.250 C5 C10 #23 C9 37 37 37 0 119.405 -0.572 0.021 0.013 -0.411 C9 C10 #23 C5 37 37 37 0 119.405 -0.572 0.023 0.014 -0.411 H9 N3 #24 H10 28 40 28 0 112.645 3.485 -0.003 -0.003 0.094 H10 N3 #24 H9 28 40 28 0 112.645 3.485 -0.004 -0.003 0.094 H9 N3 #24 C8 28 40 37 0 112.268 1.980 -0.003 -0.003 0.186 C8 N3 #24 H9 37 40 28 0 112.268 1.980 0.007 0.016 0.423 H10 N3 #24 C8 28 40 37 0 112.432 2.144 -0.004 -0.004 0.186 C8 N3 #24 H10 37 40 28 0 112.432 2.144 0.007 0.017 0.423 N2 S1 #27 C5 62 18 37 0 108.127 -2.538 0.023 -0.044 0.300 C5 S1 #27 N2 37 18 62 0 108.127 -2.538 0.047 -0.090 0.300 N2 S1 #27 O2 62 18 32 0 112.807 -8.619 0.023 -0.149 0.300 O2 S1 #27 N2 32 18 62 0 112.807 -8.619 0.017 -0.113 0.300 N2 S1 #27 O3 62 18 32 0 116.910 -4.516 0.023 -0.078 0.300 O3 S1 #27 N2 32 18 62 0 116.910 -4.516 0.014 -0.047 0.300 C5 S1 #27 O2 37 18 32 0 100.830 -4.450 0.047 -0.157 0.300 O2 S1 #27 C5 32 18 37 0 100.830 -4.450 0.017 -0.058 0.300 C5 S1 #27 O3 37 18 32 0 103.500 -1.780 0.047 -0.063 0.300 O3 S1 #27 C5 32 18 37 0 103.500 -1.780 0.014 -0.019 0.300 O2 S1 #27 O3 32 18 32 0 112.767 -8.157 0.017 -0.144 0.404 O3 S1 #27 O2 32 18 32 0 112.767 -8.157 0.014 -0.115 0.404 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0751 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 N2 #17 65 64 64 62 0.338 0.000 0.040 N1 C1 N2 C2 #14 65 64 62 64 -0.393 0.000 0.040 C2 C1 N2 N1 #12 64 64 62 65 0.378 0.000 0.040 H1 C2 C1 C3 #15 5 64 64 63 -0.111 0.000 0.006 H1 C2 C3 C1 #13 5 64 63 64 0.110 0.000 0.006 C1 C2 C3 H1 #1 64 64 63 5 -0.091 0.000 0.006 O1 C3 C2 C4 #16 59 63 64 1 0.000 0.000 0.050 O1 C3 C4 C2 #14 59 63 1 64 0.000 0.000 0.050 C2 C3 C4 O1 #11 64 63 1 59 0.000 0.000 0.050 C6 C5 C10 S1 #27 37 37 37 18 1.717 0.002 0.035 C6 C5 S1 C10 #23 37 37 18 37 -1.709 0.002 0.035 C10 C5 S1 C6 #19 37 37 18 37 1.687 0.002 0.035 H5 C6 C5 C7 #20 5 37 37 37 1.387 0.001 0.015 H5 C6 C7 C5 #18 5 37 37 37 -1.399 0.001 0.015 C5 C6 C7 H5 #5 37 37 37 5 1.380 0.001 0.015 H6 C7 C6 C8 #21 5 37 37 37 -0.326 0.000 0.015 H6 C7 C8 C6 #19 5 37 37 37 0.333 0.000 0.015 C6 C7 C8 H6 #6 37 37 37 5 -0.333 0.000 0.015 C7 C8 C9 N3 #24 37 37 37 40 8.457 0.072 0.046 C7 C8 N3 C9 #22 37 37 40 37 -8.557 0.074 0.046 C9 C8 N3 C7 #20 37 37 40 37 8.553 0.074 0.046 H7 C9 C8 C10 #23 5 37 37 37 -0.541 0.000 0.015 H7 C9 C10 C8 #21 5 37 37 37 0.532 0.000 0.015 C8 C9 C10 H7 #7 37 37 37 5 -0.542 0.000 0.015 H8 C10 C5 C9 #22 5 37 37 37 -0.185 0.000 0.015 H8 C10 C9 C5 #18 5 37 37 37 0.186 0.000 0.015 C5 C10 C9 H8 #8 37 37 37 5 -0.184 0.000 0.015 H9 N3 H10 C8 #21 28 40 28 37 46.705 0.191 0.004 H9 N3 C8 H10 #10 28 40 37 28 -46.540 0.190 0.004 H10 N3 C8 H9 #9 28 40 37 28 46.611 0.191 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8008 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 C2 #14 C1 #13 N1 5 64 64 65 0 -179.999 0.000 0.000 7.000 0.000 H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.403 0.000 0.000 7.000 0.000 H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.975 0.000 0.000 7.000 0.000 H1 C2 #14 C3 #15 C4 5 64 63 1 0 0.004 0.000 0.000 7.000 0.000 H2 C4 #16 C3 #15 O1 5 1 63 59 0 -60.002 0.000 0.000 0.000 0.000 H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.019 0.000 0.000 0.000 0.000 H3 C4 #16 C3 #15 O1 5 1 63 59 0 60.033 0.000 0.000 0.000 0.000 H3 C4 #16 C3 #15 C2 5 1 63 64 0 -119.945 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.982 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.039 0.000 0.000 0.000 0.000 H5 C6 #19 C5 #18 C10 5 37 37 37 0 -178.510 0.005 0.000 7.000 0.000 H5 C6 #19 C5 #18 S1 5 37 37 18 0 3.478 0.026 0.000 7.000 0.000 H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.904 0.002 0.000 7.000 0.000 H5 C6 #19 C7 #20 C8 5 37 37 37 0 -178.716 0.004 0.000 7.000 0.000 H6 C7 #20 C6 #19 C5 5 37 37 37 0 -177.491 0.013 0.000 7.000 0.000 H6 C7 #20 C8 #21 C9 5 37 37 37 0 175.015 0.053 0.000 7.000 0.000 H6 C7 #20 C8 #21 N3 5 37 37 40 0 4.809 0.049 0.000 7.000 0.000 H7 C9 #22 C8 #21 C7 5 37 37 37 0 -175.491 0.043 0.000 7.000 0.000 H7 C9 #22 C8 #21 N3 5 37 37 40 0 -5.279 0.059 0.000 7.000 0.000 H7 C9 #22 C10 #23 H8 5 37 37 5 0 -1.598 0.005 0.000 7.000 0.000 H7 C9 #22 C10 #23 C5 5 37 37 37 0 178.188 0.007 0.000 7.000 0.000 H8 C10 #23 C5 #18 C6 5 37 37 37 0 179.663 0.000 0.000 7.000 0.000 H8 C10 #23 C5 #18 S1 5 37 37 18 0 -2.299 0.011 0.000 7.000 0.000 H8 C10 #23 C9 #22 C8 5 37 37 37 0 177.784 0.010 0.000 7.000 0.000 H9 N3 #24 C8 #21 C7 28 40 37 37 0 -30.158 2.994 0.715 2.628 3.355 H9 N3 #24 C8 #21 C9 28 40 37 37 0 159.747 1.195 0.715 2.628 3.355 H10 N3 #24 C8 #21 C7 28 40 37 37 0 -158.412 1.343 0.715 2.628 3.355 H10 N3 #24 C8 #21 C9 28 40 37 37 0 31.493 2.926 0.715 2.628 3.355 O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.095 0.000 0.000 7.000 0.000 O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.675 0.000 0.000 7.000 0.000 O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.090 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.036 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.948 0.000 0.000 7.000 0.000 N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.116 0.000 0.000 7.000 0.000 N1 C1 #13 N2 #17 S1 65 64 62 18 0 -1.994 0.004 0.000 3.600 0.000 C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.037 0.000 0.000 7.000 0.000 C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.890 0.000 0.000 7.000 0.000 C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.543 0.004 0.000 0.000 0.500 C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.161 0.012 0.000 0.000 0.500 C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.664 0.018 0.000 0.000 0.500 C2 C1 #13 N2 #17 S1 64 64 62 18 0 178.475 0.003 0.000 3.600 0.000 C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.712 0.000 0.000 7.000 0.000 N2 S1 #27 C5 #18 C6 62 18 37 37 0 -103.676 -1.381 0.000 -1.200 -0.300 N2 S1 #27 C5 #18 C10 62 18 37 37 0 78.277 -1.214 0.000 -1.200 -0.300 C5 C6 #19 C7 #20 C8 37 37 37 37 0 2.889 0.018 0.000 7.000 0.000 C5 C10 #23 C9 #22 C8 37 37 37 37 0 -2.430 0.013 0.000 7.000 0.000 C6 C5 #18 C10 #23 C9 37 37 37 37 0 -0.125 0.000 0.000 7.000 0.000 C6 C5 #18 S1 #27 O2 37 37 18 32 0 137.775 -0.945 -0.173 -0.965 -0.610 C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.959 -0.735 -0.173 -0.965 -0.610 C6 C7 #20 C8 #21 C9 37 37 37 37 0 -5.372 0.061 0.000 7.000 0.000 C6 C7 #20 C8 #21 N3 37 37 37 40 0 -175.578 0.042 0.000 7.000 0.000 C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.102 0.000 0.000 7.000 0.000 C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.113 0.008 0.000 7.000 0.000 C7 C8 #21 C9 #22 C10 37 37 37 37 0 5.138 0.056 0.000 7.000 0.000 C9 C10 #23 C5 #18 S1 37 37 37 18 0 177.913 0.009 0.000 7.000 0.000 C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.271 -0.704 -0.173 -0.965 -0.610 C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.087 -0.347 -0.173 -0.965 -0.610 C10 C9 #22 C8 #21 N3 37 37 37 40 0 175.350 0.046 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.7125 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.315 19.751 45.450 -25.699 6.393 3.171 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 H1 #1 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022 H6 #6 H5 #5 2.472 0.058 0.201 -0.142 2.222 2.970 0.022 H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H9 #9 H6 #6 2.416 0.017 0.126 -0.108 8.080 2.792 0.021 H10 #10 H7 #7 2.422 0.015 0.122 -0.107 8.060 2.792 0.021 O1 #11 H1 #1 3.269 -0.036 0.038 -0.074 -0.215 3.280 0.036 O1 #11 H2 #2 2.707 0.119 0.370 -0.252 0.000 3.280 0.036 O1 #11 H3 #3 2.707 0.118 0.370 -0.252 0.000 3.280 0.036 O1 #11 H4 #4 3.331 -0.036 0.030 -0.065 0.000 3.280 0.036 N1 #12 H1 #1 3.304 -0.021 0.077 -0.097 -4.563 3.563 0.030 N1 #12 H5 #5 2.923 0.110 0.325 -0.215 -6.864 3.563 0.030 C1 #13 H5 #5 3.722 -0.024 0.031 -0.056 -0.227 3.793 0.025 C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H4 #4 2.824 0.420 0.751 -0.331 0.000 3.793 0.025 C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028 C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070 C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067 N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026 N2 #17 H5 #5 3.793 -0.026 0.023 -0.049 -3.034 3.763 0.026 N2 #17 H8 #8 3.372 -0.004 0.102 -0.106 -3.407 3.763 0.026 N2 #17 O1 #11 3.518 -0.022 0.224 -0.247 0.312 3.889 0.064 N2 #17 C3 #15 3.532 0.124 0.538 -0.414 0.651 4.174 0.070 C5 #18 H6 #6 3.384 -0.002 0.101 -0.103 -0.098 3.793 0.025 C5 #18 H7 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025 C5 #18 N1 #12 3.257 0.377 0.940 -0.563 0.370 4.055 0.068 C5 #18 C1 #13 3.291 0.552 1.204 -0.653 0.012 4.193 0.068 C5 #18 C2 #14 4.595 -0.054 0.021 -0.074 0.097 4.193 0.068 C6 #19 H7 #7 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 C6 #19 H8 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 C6 #19 O1 #11 4.391 -0.044 0.014 -0.057 0.214 3.916 0.061 C6 #19 N1 #12 3.252 0.387 0.956 -0.569 6.180 4.055 0.068 C6 #19 C1 #13 3.811 -0.029 0.224 -0.253 0.222 4.193 0.068 C6 #19 N2 #17 3.700 0.005 0.312 -0.306 2.332 4.174 0.070 C7 #20 H7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 C7 #20 H8 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 C7 #20 H9 #9 2.569 0.449 0.836 -0.387 -5.707 3.403 0.031 C7 #20 H10 #10 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031 C7 #20 N1 #12 4.291 -0.061 0.033 -0.094 4.701 4.055 0.068 C8 #21 H5 #5 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 C8 #21 H8 #8 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025 C8 #21 C5 #18 2.796 3.949 5.798 -1.849 -0.079 4.193 0.068 C9 #22 H5 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 C9 #22 H6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 C9 #22 H9 #9 3.270 -0.029 0.052 -0.081 -4.501 3.403 0.031 C9 #22 H10 #10 2.575 0.433 0.814 -0.381 -5.692 3.403 0.031 C9 #22 N2 #17 4.734 -0.048 0.013 -0.061 2.437 4.174 0.070 C9 #22 C6 #19 2.793 3.980 5.838 -1.858 1.971 4.193 0.068 C10 #23 H5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 C10 #23 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 C10 #23 N1 #12 4.295 -0.061 0.032 -0.093 4.697 4.055 0.068 C10 #23 C1 #13 4.108 -0.067 0.088 -0.155 0.206 4.193 0.068 C10 #23 N2 #17 3.459 0.210 0.684 -0.474 2.493 4.174 0.070 C10 #23 C7 #20 2.792 4.002 5.866 -1.865 1.972 4.193 0.068 N3 #24 H6 #6 2.677 0.453 0.832 -0.379 -12.331 3.563 0.030 N3 #24 H7 #7 2.673 0.462 0.844 -0.382 -12.348 3.563 0.030 N3 #24 C5 #18 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068 N3 #24 C6 #19 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068 N3 #24 C10 #23 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068 O2 #25 H8 #8 2.630 0.303 0.646 -0.343 -12.082 3.368 0.034 O2 #25 C1 #13 3.829 -0.062 0.097 -0.159 0.718 3.955 0.064 O2 #25 C6 #19 3.729 -0.054 0.135 -0.189 6.426 3.955 0.064 O2 #25 C9 #22 4.260 -0.054 0.025 -0.079 7.511 3.955 0.064 O2 #25 C10 #23 2.924 1.208 2.118 -0.910 8.166 3.955 0.064 O3 #26 H5 #5 2.525 0.539 0.985 -0.445 -12.574 3.368 0.034 O3 #26 N1 #12 3.144 0.183 0.650 -0.467 27.685 3.767 0.072 O3 #26 C1 #13 3.173 0.364 0.901 -0.538 0.864 3.955 0.064 O3 #26 C2 #14 4.523 -0.042 0.011 -0.053 7.079 3.955 0.064 O3 #26 C6 #19 2.909 1.288 2.228 -0.940 8.208 3.955 0.064 O3 #26 C7 #20 4.286 -0.053 0.023 -0.076 7.468 3.955 0.064 O3 #26 C10 #23 3.841 -0.062 0.093 -0.156 6.241 3.955 0.064 S1 #27 H5 #5 2.919 0.313 0.769 -0.456 10.683 3.643 0.054 S1 #27 H8 #8 2.890 0.371 0.857 -0.487 10.788 3.643 0.054 S1 #27 O1 #11 4.364 -0.082 0.020 -0.102 -1.220 3.784 0.130 S1 #27 N1 #12 3.015 1.674 3.256 -1.582 -28.271 3.945 0.138 S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.990 4.100 0.133 S1 #27 C3 #15 4.775 -0.080 0.018 -0.098 -2.337 4.100 0.133 S1 #27 C7 #20 4.090 -0.133 0.138 -0.271 -7.661 4.100 0.133 S1 #27 C8 #21 4.611 -0.095 0.029 -0.123 6.049 4.100 0.133 S1 #27 C9 #22 4.080 -0.133 0.142 -0.276 -7.681 4.100 0.133 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COLZUY RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 PI PAIR ON SP2-N 15 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8 C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1 C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26 C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1 C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651 C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270 C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055 C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167 C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000 C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000 C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000 C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.67995 Bond Stretching 3.45059 Angle Bending 31.74899 Out-of-Plane Bending 0.00000 Stretch-Bend 0.42436 Bond Torsion Rotatable Bonds 0.17843 Ring Bonds -17.03318 Total Torsion -16.85475 Nonbonded vdW Repulsion 96.70803 vdW Attraction -62.78928 Net vdW 33.91876 Electrostatic -9.00800 RMS gradient = 1.58E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 N1 #4 26 8 0 1.678 1.699 -0.021 0.134 4.027 P1 #1 N2 #7 26 8 0 1.693 1.699 -0.006 0.010 4.027 P1 #1 C6 #9 26 1 0 1.830 1.830 0.000 0.000 2.790 C1 #2 C2 #3 1 1 0 1.534 1.508 0.026 0.202 4.258 C1 #2 C5 #8 1 1 0 1.533 1.508 0.025 0.186 4.258 C1 #2 H1 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C1 #2 H2 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 N1 #4 1 8 0 1.455 1.451 0.004 0.005 5.084 C2 #3 H3 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #3 H4 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 N1 #4 C3 #5 8 1 0 1.461 1.451 0.010 0.033 5.084 C3 #5 C4 #6 1 1 0 1.560 1.508 0.052 0.746 4.258 C3 #5 H5 #23 1 5 0 1.099 1.093 0.006 0.012 4.766 C3 #5 H6 #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #6 N2B #10 1 8 0 1.478 1.451 0.027 0.247 5.084 C4 #6 H7 #25 1 5 0 1.099 1.093 0.006 0.011 4.766 C4 #6 H8 #26 1 5 0 1.099 1.093 0.006 0.014 4.766 N2 #7 C5 #8 8 1 0 1.467 1.451 0.016 0.086 5.084 N2 #7 C4B #11 8 1 0 1.478 1.451 0.027 0.246 5.084 C5 #8 H9 #27 1 5 0 1.098 1.093 0.005 0.009 4.766 C5 #8 H10 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #9 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #9 H12 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 N2B #10 P1B #12 8 26 0 1.693 1.699 -0.006 0.010 4.027 N2B #10 C5B #13 8 1 0 1.467 1.451 0.016 0.086 5.084 C4B #11 C3B #14 1 1 0 1.560 1.508 0.052 0.746 4.258 C4B #11 H14 #32 1 5 0 1.099 1.093 0.006 0.011 4.766 C4B #11 H15 #33 1 5 0 1.099 1.093 0.006 0.014 4.766 P1B #12 N1B #15 26 8 0 1.678 1.699 -0.021 0.134 4.027 P1B #12 C6B #16 26 1 0 1.830 1.830 0.000 0.000 2.790 C5B #13 C1B #17 1 1 0 1.533 1.508 0.025 0.186 4.258 C5B #13 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766 C5B #13 H17 #35 1 5 0 1.098 1.093 0.005 0.008 4.766 C3B #14 N1B #15 1 8 0 1.461 1.451 0.010 0.033 5.084 C3B #14 H18 #36 1 5 0 1.099 1.093 0.006 0.012 4.766 C3B #14 H19 #37 1 5 0 1.098 1.093 0.005 0.007 4.766 N1B #15 C2B #18 8 1 0 1.455 1.451 0.004 0.005 5.084 C6B #16 H20 #38 1 5 0 1.093 1.093 0.000 0.000 4.766 C6B #16 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766 C6B #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #17 C2B #18 1 1 0 1.534 1.508 0.026 0.202 4.258 C1B #17 H23 #41 1 5 0 1.097 1.093 0.004 0.005 4.766 C1B #17 H24 #42 1 5 0 1.093 1.093 0.000 0.000 4.766 C2B #18 H25 #43 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #18 H26 #44 1 5 0 1.097 1.093 0.004 0.006 4.766 TOTAL BOND STRAIN ENERGY = 3.4506 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 8 26 8 0 102.816 105.662 -2.846 0.215 1.189 N1 P1 #1 C6 8 26 1 0 102.166 96.331 5.835 0.904 1.263 N2 P1 #1 C6 8 26 1 0 101.984 96.331 5.653 0.850 1.263 C2 C1 #2 C5 1 1 1 0 113.510 109.608 3.902 0.276 0.851 C2 C1 #2 H1 1 1 5 0 108.672 110.549 -1.877 0.050 0.636 C2 C1 #2 H2 1 1 5 0 109.854 110.549 -0.695 0.007 0.636 C5 C1 #2 H1 1 1 5 0 108.761 110.549 -1.788 0.045 0.636 C5 C1 #2 H2 1 1 5 0 109.949 110.549 -0.600 0.005 0.636 H1 C1 #2 H2 5 1 5 0 105.790 108.836 -3.046 0.107 0.516 C1 C2 #3 N1 1 1 8 0 112.143 108.290 3.853 0.246 0.777 C1 C2 #3 H3 1 1 5 0 107.262 110.549 -3.287 0.154 0.636 C1 C2 #3 H4 1 1 5 0 109.857 110.549 -0.692 0.007 0.636 N1 C2 #3 H3 8 1 5 0 111.548 110.297 1.251 0.022 0.653 N1 C2 #3 H4 8 1 5 0 110.346 110.297 0.049 0.000 0.653 H3 C2 #3 H4 5 1 5 0 105.427 108.836 -3.409 0.135 0.516 P1 N1 #4 C2 26 8 1 0 120.529 112.630 7.899 1.197 0.926 P1 N1 #4 C3 26 8 1 0 120.927 112.630 8.297 1.316 0.926 C2 N1 #4 C3 1 8 1 0 116.400 107.018 9.382 1.966 1.090 N1 C3 #5 C4 8 1 1 0 116.377 108.290 8.087 1.051 0.777 N1 C3 #5 H5 8 1 5 0 108.479 110.297 -1.818 0.048 0.653 N1 C3 #5 H6 8 1 5 0 111.502 110.297 1.205 0.021 0.653 C4 C3 #5 H5 1 1 5 0 107.904 110.549 -2.645 0.099 0.636 C4 C3 #5 H6 1 1 5 0 107.592 110.549 -2.957 0.124 0.636 H5 C3 #5 H6 5 1 5 0 104.253 108.836 -4.583 0.245 0.516 C3 C4 #6 N2B 1 1 8 0 120.714 108.290 12.424 2.401 0.777 C3 C4 #6 H7 1 1 5 0 108.847 110.549 -1.702 0.041 0.636 C3 C4 #6 H8 1 1 5 0 106.518 110.549 -4.031 0.233 0.636 N2B C4 #6 H7 8 1 5 0 109.014 110.297 -1.283 0.024 0.653 N2B C4 #6 H8 8 1 5 0 107.087 110.297 -3.210 0.151 0.653 H7 C4 #6 H8 5 1 5 0 103.242 108.836 -5.594 0.368 0.516 P1 N2 #7 C5 26 8 1 0 117.741 112.630 5.111 0.511 0.926 P1 N2 #7 C4B 26 8 1 0 116.997 112.630 4.367 0.375 0.926 C5 N2 #7 C4B 1 8 1 0 114.128 107.018 7.110 1.148 1.090 C1 C5 #8 N2 1 1 8 0 115.852 108.290 7.562 0.923 0.777 C1 C5 #8 H9 1 1 5 0 108.122 110.549 -2.427 0.083 0.636 C1 C5 #8 H10 1 1 5 0 108.911 110.549 -1.638 0.038 0.636 N2 C5 #8 H9 8 1 5 0 108.424 110.297 -1.873 0.051 0.653 N2 C5 #8 H10 8 1 5 0 110.684 110.297 0.387 0.002 0.653 H9 C5 #8 H10 5 1 5 0 104.173 108.836 -4.663 0.254 0.516 P1 C6 #9 H11 26 1 5 0 114.158 111.172 2.986 0.089 0.466 P1 C6 #9 H12 26 1 5 0 109.992 111.172 -1.180 0.014 0.466 P1 C6 #9 H13 26 1 5 0 110.006 111.172 -1.166 0.014 0.466 H11 C6 #9 H12 5 1 5 0 107.529 108.836 -1.307 0.019 0.516 H11 C6 #9 H13 5 1 5 0 107.538 108.836 -1.298 0.019 0.516 H12 C6 #9 H13 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 C4 N2B #10 P1B 1 8 26 0 117.000 112.630 4.370 0.376 0.926 C4 N2B #10 C5B 1 8 1 0 114.125 107.018 7.107 1.147 1.090 P1B N2B #10 C5B 26 8 1 0 117.742 112.630 5.112 0.511 0.926 N2 C4B #11 C3B 8 1 1 0 120.716 108.290 12.426 2.402 0.777 N2 C4B #11 H14 8 1 5 0 109.016 110.297 -1.281 0.024 0.653 N2 C4B #11 H15 8 1 5 0 107.084 110.297 -3.213 0.151 0.653 C3B C4B #11 H14 1 1 5 0 108.849 110.549 -1.700 0.041 0.636 C3B C4B #11 H15 1 1 5 0 106.516 110.549 -4.033 0.233 0.636 H14 C4B #11 H15 5 1 5 0 103.241 108.836 -5.595 0.368 0.516 N2B P1B #12 N1B 8 26 8 0 102.815 105.662 -2.847 0.215 1.189 N2B P1B #12 C6B 8 26 1 0 101.984 96.331 5.653 0.850 1.263 N1B P1B #12 C6B 8 26 1 0 102.165 96.331 5.834 0.904 1.263 N2B C5B #13 C1B 8 1 1 0 115.853 108.290 7.563 0.923 0.777 N2B C5B #13 H16 8 1 5 0 108.423 110.297 -1.874 0.051 0.653 N2B C5B #13 H17 8 1 5 0 110.684 110.297 0.388 0.002 0.653 C1B C5B #13 H16 1 1 5 0 108.122 110.549 -2.427 0.084 0.636 C1B C5B #13 H17 1 1 5 0 108.910 110.549 -1.639 0.038 0.636 H16 C5B #13 H17 5 1 5 0 104.173 108.836 -4.663 0.254 0.516 C4B C3B #14 N1B 1 1 8 0 116.373 108.290 8.083 1.050 0.777 C4B C3B #14 H18 1 1 5 0 107.907 110.549 -2.642 0.099 0.636 C4B C3B #14 H19 1 1 5 0 107.594 110.549 -2.955 0.124 0.636 N1B C3B #14 H18 8 1 5 0 108.476 110.297 -1.821 0.048 0.653 N1B C3B #14 H19 8 1 5 0 111.502 110.297 1.205 0.021 0.653 H18 C3B #14 H19 5 1 5 0 104.256 108.836 -4.580 0.245 0.516 P1B N1B #15 C3B 26 8 1 0 120.927 112.630 8.297 1.317 0.926 P1B N1B #15 C2B 26 8 1 0 120.528 112.630 7.898 1.197 0.926 C3B N1B #15 C2B 1 8 1 0 116.400 107.018 9.382 1.965 1.090 P1B C6B #16 H20 26 1 5 0 114.160 111.172 2.988 0.089 0.466 P1B C6B #16 H21 26 1 5 0 110.007 111.172 -1.165 0.014 0.466 P1B C6B #16 H22 26 1 5 0 109.991 111.172 -1.181 0.014 0.466 H20 C6B #16 H21 5 1 5 0 107.539 108.836 -1.297 0.019 0.516 H20 C6B #16 H22 5 1 5 0 107.529 108.836 -1.307 0.020 0.516 H21 C6B #16 H22 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 C5B C1B #17 C2B 1 1 1 0 113.507 109.608 3.899 0.276 0.851 C5B C1B #17 H23 1 1 5 0 108.759 110.549 -1.790 0.045 0.636 C5B C1B #17 H24 1 1 5 0 109.947 110.549 -0.602 0.005 0.636 C2B C1B #17 H23 1 1 5 0 108.674 110.549 -1.875 0.050 0.636 C2B C1B #17 H24 1 1 5 0 109.855 110.549 -0.694 0.007 0.636 H23 C1B #17 H24 5 1 5 0 105.795 108.836 -3.041 0.107 0.516 N1B C2B #18 C1B 8 1 1 0 112.145 108.290 3.855 0.246 0.777 N1B C2B #18 H25 8 1 5 0 111.549 110.297 1.252 0.022 0.653 N1B C2B #18 H26 8 1 5 0 110.350 110.297 0.053 0.000 0.653 C1B C2B #18 H25 1 1 5 0 107.260 110.549 -3.289 0.154 0.636 C1B C2B #18 H26 1 1 5 0 109.852 110.549 -0.697 0.007 0.636 H25 C2B #18 H26 5 1 5 0 105.428 108.836 -3.408 0.135 0.516 TOTAL ANGLE STRAIN ENERGY = 31.7490 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300 N2 P1 #1 N1 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300 N1 P1 #1 C6 8 26 1 0 102.166 5.835 -0.021 -0.093 0.300 C6 P1 #1 N1 1 26 8 0 102.166 5.835 0.000 -0.002 0.300 N2 P1 #1 C6 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300 C6 P1 #1 N2 1 26 8 0 101.984 5.653 0.000 -0.002 0.300 C2 C1 #2 C5 1 1 1 0 113.510 3.902 0.026 0.053 0.206 C5 C1 #2 C2 1 1 1 0 113.510 3.902 0.025 0.051 0.206 C2 C1 #2 H1 1 1 5 0 108.672 -1.877 0.026 -0.028 0.227 H1 C1 #2 C2 5 1 1 0 108.672 -1.877 0.004 -0.001 0.070 C2 C1 #2 H2 1 1 5 0 109.854 -0.695 0.026 -0.010 0.227 H2 C1 #2 C2 5 1 1 0 109.854 -0.695 0.000 0.000 0.070 C5 C1 #2 H1 1 1 5 0 108.761 -1.788 0.025 -0.026 0.227 H1 C1 #2 C5 5 1 1 0 108.761 -1.788 0.004 -0.001 0.070 C5 C1 #2 H2 1 1 5 0 109.949 -0.600 0.025 -0.009 0.227 H2 C1 #2 C5 5 1 1 0 109.949 -0.600 0.000 0.000 0.070 H1 C1 #2 H2 5 1 5 0 105.790 -3.046 0.004 -0.004 0.115 H2 C1 #2 H1 5 1 5 0 105.790 -3.046 0.000 0.000 0.115 C1 C2 #3 N1 1 1 8 0 112.143 3.853 0.026 0.035 0.136 N1 C2 #3 C1 8 1 1 0 112.143 3.853 0.004 0.010 0.282 C1 C2 #3 H3 1 1 5 0 107.262 -3.287 0.026 -0.049 0.227 H3 C2 #3 C1 5 1 1 0 107.262 -3.287 0.003 -0.002 0.070 C1 C2 #3 H4 1 1 5 0 109.857 -0.692 0.026 -0.010 0.227 H4 C2 #3 C1 5 1 1 0 109.857 -0.692 0.004 -0.001 0.070 N1 C2 #3 H3 8 1 5 0 111.548 1.251 0.004 0.004 0.358 H3 C2 #3 N1 5 1 8 0 111.548 1.251 0.003 0.000 0.027 N1 C2 #3 H4 8 1 5 0 110.346 0.049 0.004 0.000 0.358 H4 C2 #3 N1 5 1 8 0 110.346 0.049 0.004 0.000 0.027 H3 C2 #3 H4 5 1 5 0 105.427 -3.409 0.003 -0.003 0.115 H4 C2 #3 H3 5 1 5 0 105.427 -3.409 0.004 -0.004 0.115 P1 N1 #4 C2 26 8 1 0 120.529 7.899 -0.021 -0.209 0.500 C2 N1 #4 P1 1 8 26 0 120.529 7.899 0.004 0.022 0.300 P1 N1 #4 C3 26 8 1 0 120.927 8.297 -0.021 -0.219 0.500 C3 N1 #4 P1 1 8 26 0 120.927 8.297 0.010 0.060 0.300 C2 N1 #4 C3 1 8 1 0 116.400 9.382 0.004 0.027 0.312 C3 N1 #4 C2 1 8 1 0 116.400 9.382 0.010 0.070 0.312 N1 C3 #5 C4 8 1 1 0 116.377 8.087 0.010 0.055 0.282 C4 C3 #5 N1 1 1 8 0 116.377 8.087 0.052 0.143 0.136 N1 C3 #5 H5 8 1 5 0 108.479 -1.818 0.010 -0.016 0.358 H5 C3 #5 N1 5 1 8 0 108.479 -1.818 0.006 -0.001 0.027 N1 C3 #5 H6 8 1 5 0 111.502 1.205 0.010 0.010 0.358 H6 C3 #5 N1 5 1 8 0 111.502 1.205 0.005 0.000 0.027 C4 C3 #5 H5 1 1 5 0 107.904 -2.645 0.052 -0.078 0.227 H5 C3 #5 C4 5 1 1 0 107.904 -2.645 0.006 -0.003 0.070 C4 C3 #5 H6 1 1 5 0 107.592 -2.957 0.052 -0.088 0.227 H6 C3 #5 C4 5 1 1 0 107.592 -2.957 0.005 -0.002 0.070 H5 C3 #5 H6 5 1 5 0 104.253 -4.583 0.006 -0.008 0.115 H6 C3 #5 H5 5 1 5 0 104.253 -4.583 0.005 -0.006 0.115 C3 C4 #6 N2B 1 1 8 0 120.714 12.424 0.052 0.220 0.136 N2B C4 #6 C3 8 1 1 0 120.714 12.424 0.027 0.235 0.282 C3 C4 #6 H7 1 1 5 0 108.847 -1.702 0.052 -0.050 0.227 H7 C4 #6 C3 5 1 1 0 108.847 -1.702 0.006 -0.002 0.070 C3 C4 #6 H8 1 1 5 0 106.518 -4.031 0.052 -0.119 0.227 H8 C4 #6 C3 5 1 1 0 106.518 -4.031 0.006 -0.005 0.070 N2B C4 #6 H7 8 1 5 0 109.014 -1.283 0.027 -0.031 0.358 H7 C4 #6 N2B 5 1 8 0 109.014 -1.283 0.006 -0.001 0.027 N2B C4 #6 H8 8 1 5 0 107.087 -3.210 0.027 -0.077 0.358 H8 C4 #6 N2B 5 1 8 0 107.087 -3.210 0.006 -0.001 0.027 H7 C4 #6 H8 5 1 5 0 103.242 -5.594 0.006 -0.009 0.115 H8 C4 #6 H7 5 1 5 0 103.242 -5.594 0.006 -0.010 0.115 P1 N2 #7 C5 26 8 1 0 117.741 5.111 -0.006 -0.037 0.500 C5 N2 #7 P1 1 8 26 0 117.741 5.111 0.016 0.060 0.300 P1 N2 #7 C4B 26 8 1 0 116.997 4.367 -0.006 -0.032 0.500 C4B N2 #7 P1 1 8 26 0 116.997 4.367 0.027 0.088 0.300 C5 N2 #7 C4B 1 8 1 0 114.128 7.110 0.016 0.087 0.312 C4B N2 #7 C5 1 8 1 0 114.128 7.110 0.027 0.148 0.312 C1 C5 #8 N2 1 1 8 0 115.852 7.562 0.025 0.065 0.136 N2 C5 #8 C1 8 1 1 0 115.852 7.562 0.016 0.083 0.282 C1 C5 #8 H9 1 1 5 0 108.122 -2.427 0.025 -0.035 0.227 H9 C5 #8 C1 5 1 1 0 108.122 -2.427 0.005 -0.002 0.070 C1 C5 #8 H10 1 1 5 0 108.911 -1.638 0.025 -0.024 0.227 H10 C5 #8 C1 5 1 1 0 108.911 -1.638 0.005 -0.001 0.070 N2 C5 #8 H9 8 1 5 0 108.424 -1.873 0.016 -0.026 0.358 H9 C5 #8 N2 5 1 8 0 108.424 -1.873 0.005 -0.001 0.027 N2 C5 #8 H10 8 1 5 0 110.684 0.387 0.016 0.005 0.358 H10 C5 #8 N2 5 1 8 0 110.684 0.387 0.005 0.000 0.027 H9 C5 #8 H10 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115 H10 C5 #8 H9 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115 P1 C6 #9 H11 26 1 5 0 114.158 2.986 0.000 -0.001 0.350 H11 C6 #9 P1 5 1 26 0 114.158 2.986 0.000 0.000 0.050 P1 C6 #9 H12 26 1 5 0 109.992 -1.180 0.000 0.000 0.350 H12 C6 #9 P1 5 1 26 0 109.992 -1.180 0.002 0.000 0.050 P1 C6 #9 H13 26 1 5 0 110.006 -1.166 0.000 0.000 0.350 H13 C6 #9 P1 5 1 26 0 110.006 -1.166 0.002 0.000 0.050 H11 C6 #9 H12 5 1 5 0 107.529 -1.307 0.000 0.000 0.115 H12 C6 #9 H11 5 1 5 0 107.529 -1.307 0.002 -0.001 0.115 H11 C6 #9 H13 5 1 5 0 107.538 -1.298 0.000 0.000 0.115 H13 C6 #9 H11 5 1 5 0 107.538 -1.298 0.002 -0.001 0.115 H12 C6 #9 H13 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 H13 C6 #9 H12 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 C4 N2B #10 P1B 1 8 26 0 117.000 4.370 0.027 0.088 0.300 P1B N2B #10 C4 26 8 1 0 117.000 4.370 -0.006 -0.032 0.500 C4 N2B #10 C5B 1 8 1 0 114.125 7.107 0.027 0.149 0.312 C5B N2B #10 C4 1 8 1 0 114.125 7.107 0.016 0.087 0.312 P1B N2B #10 C5B 26 8 1 0 117.742 5.112 -0.006 -0.037 0.500 C5B N2B #10 P1B 1 8 26 0 117.742 5.112 0.016 0.060 0.300 N2 C4B #11 C3B 8 1 1 0 120.716 12.426 0.027 0.234 0.282 C3B C4B #11 N2 1 1 8 0 120.716 12.426 0.052 0.220 0.136 N2 C4B #11 H14 8 1 5 0 109.016 -1.281 0.027 -0.031 0.358 H14 C4B #11 N2 5 1 8 0 109.016 -1.281 0.006 -0.001 0.027 N2 C4B #11 H15 8 1 5 0 107.084 -3.213 0.027 -0.077 0.358 H15 C4B #11 N2 5 1 8 0 107.084 -3.213 0.006 -0.001 0.027 C3B C4B #11 H14 1 1 5 0 108.849 -1.700 0.052 -0.050 0.227 H14 C4B #11 C3B 5 1 1 0 108.849 -1.700 0.006 -0.002 0.070 C3B C4B #11 H15 1 1 5 0 106.516 -4.033 0.052 -0.119 0.227 H15 C4B #11 C3B 5 1 1 0 106.516 -4.033 0.006 -0.005 0.070 H14 C4B #11 H15 5 1 5 0 103.241 -5.595 0.006 -0.009 0.115 H15 C4B #11 H14 5 1 5 0 103.241 -5.595 0.006 -0.010 0.115 N2B P1B #12 N1B 8 26 8 0 102.815 -2.847 -0.006 0.012 0.300 N1B P1B #12 N2B 8 26 8 0 102.815 -2.847 -0.021 0.045 0.300 N2B P1B #12 C6B 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300 C6B P1B #12 N2B 1 26 8 0 101.984 5.653 0.000 -0.002 0.300 N1B P1B #12 C6B 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300 C6B P1B #12 N1B 1 26 8 0 102.165 5.834 0.000 -0.002 0.300 N2B C5B #13 C1B 8 1 1 0 115.853 7.563 0.016 0.083 0.282 C1B C5B #13 N2B 1 1 8 0 115.853 7.563 0.025 0.065 0.136 N2B C5B #13 H16 8 1 5 0 108.423 -1.874 0.016 -0.026 0.358 H16 C5B #13 N2B 5 1 8 0 108.423 -1.874 0.005 -0.001 0.027 N2B C5B #13 H17 8 1 5 0 110.684 0.388 0.016 0.005 0.358 H17 C5B #13 N2B 5 1 8 0 110.684 0.388 0.005 0.000 0.027 C1B C5B #13 H16 1 1 5 0 108.122 -2.427 0.025 -0.035 0.227 H16 C5B #13 C1B 5 1 1 0 108.122 -2.427 0.005 -0.002 0.070 C1B C5B #13 H17 1 1 5 0 108.910 -1.639 0.025 -0.024 0.227 H17 C5B #13 C1B 5 1 1 0 108.910 -1.639 0.005 -0.001 0.070 H16 C5B #13 H17 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115 H17 C5B #13 H16 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115 C4B C3B #14 N1B 1 1 8 0 116.373 8.083 0.052 0.143 0.136 N1B C3B #14 C4B 8 1 1 0 116.373 8.083 0.010 0.055 0.282 C4B C3B #14 H18 1 1 5 0 107.907 -2.642 0.052 -0.078 0.227 H18 C3B #14 C4B 5 1 1 0 107.907 -2.642 0.006 -0.003 0.070 C4B C3B #14 H19 1 1 5 0 107.594 -2.955 0.052 -0.088 0.227 H19 C3B #14 C4B 5 1 1 0 107.594 -2.955 0.005 -0.002 0.070 N1B C3B #14 H18 8 1 5 0 108.476 -1.821 0.010 -0.016 0.358 H18 C3B #14 N1B 5 1 8 0 108.476 -1.821 0.006 -0.001 0.027 N1B C3B #14 H19 8 1 5 0 111.502 1.205 0.010 0.010 0.358 H19 C3B #14 N1B 5 1 8 0 111.502 1.205 0.005 0.000 0.027 H18 C3B #14 H19 5 1 5 0 104.256 -4.580 0.006 -0.008 0.115 H19 C3B #14 H18 5 1 5 0 104.256 -4.580 0.005 -0.006 0.115 P1B N1B #15 C3B 26 8 1 0 120.927 8.297 -0.021 -0.219 0.500 C3B N1B #15 P1B 1 8 26 0 120.927 8.297 0.010 0.060 0.300 P1B N1B #15 C2B 26 8 1 0 120.528 7.898 -0.021 -0.209 0.500 C2B N1B #15 P1B 1 8 26 0 120.528 7.898 0.004 0.022 0.300 C3B N1B #15 C2B 1 8 1 0 116.400 9.382 0.010 0.070 0.312 C2B N1B #15 C3B 1 8 1 0 116.400 9.382 0.004 0.027 0.312 P1B C6B #16 H20 26 1 5 0 114.160 2.988 0.000 -0.001 0.350 H20 C6B #16 P1B 5 1 26 0 114.160 2.988 0.000 0.000 0.050 P1B C6B #16 H21 26 1 5 0 110.007 -1.165 0.000 0.000 0.350 H21 C6B #16 P1B 5 1 26 0 110.007 -1.165 0.002 0.000 0.050 P1B C6B #16 H22 26 1 5 0 109.991 -1.181 0.000 0.000 0.350 H22 C6B #16 P1B 5 1 26 0 109.991 -1.181 0.002 0.000 0.050 H20 C6B #16 H21 5 1 5 0 107.539 -1.297 0.000 0.000 0.115 H21 C6B #16 H20 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115 H20 C6B #16 H22 5 1 5 0 107.529 -1.307 0.000 0.000 0.115 H22 C6B #16 H20 5 1 5 0 107.529 -1.307 0.002 -0.001 0.115 H21 C6B #16 H22 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 H22 C6B #16 H21 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 C5B C1B #17 C2B 1 1 1 0 113.507 3.899 0.025 0.051 0.206 C2B C1B #17 C5B 1 1 1 0 113.507 3.899 0.026 0.053 0.206 C5B C1B #17 H23 1 1 5 0 108.759 -1.790 0.025 -0.026 0.227 H23 C1B #17 C5B 5 1 1 0 108.759 -1.790 0.004 -0.001 0.070 C5B C1B #17 H24 1 1 5 0 109.947 -0.602 0.025 -0.009 0.227 H24 C1B #17 C5B 5 1 1 0 109.947 -0.602 0.000 0.000 0.070 C2B C1B #17 H23 1 1 5 0 108.674 -1.875 0.026 -0.028 0.227 H23 C1B #17 C2B 5 1 1 0 108.674 -1.875 0.004 -0.001 0.070 C2B C1B #17 H24 1 1 5 0 109.855 -0.694 0.026 -0.010 0.227 H24 C1B #17 C2B 5 1 1 0 109.855 -0.694 0.000 0.000 0.070 H23 C1B #17 H24 5 1 5 0 105.795 -3.041 0.004 -0.003 0.115 H24 C1B #17 H23 5 1 5 0 105.795 -3.041 0.000 0.000 0.115 N1B C2B #18 C1B 8 1 1 0 112.145 3.855 0.004 0.010 0.282 C1B C2B #18 N1B 1 1 8 0 112.145 3.855 0.026 0.035 0.136 N1B C2B #18 H25 8 1 5 0 111.549 1.252 0.004 0.004 0.358 H25 C2B #18 N1B 5 1 8 0 111.549 1.252 0.003 0.000 0.027 N1B C2B #18 H26 8 1 5 0 110.350 0.053 0.004 0.000 0.358 H26 C2B #18 N1B 5 1 8 0 110.350 0.053 0.004 0.000 0.027 C1B C2B #18 H25 1 1 5 0 107.260 -3.289 0.026 -0.049 0.227 H25 C2B #18 C1B 5 1 1 0 107.260 -3.289 0.003 -0.002 0.070 C1B C2B #18 H26 1 1 5 0 109.852 -0.697 0.026 -0.010 0.227 H26 C2B #18 C1B 5 1 1 0 109.852 -0.697 0.004 -0.001 0.070 H25 C2B #18 H26 5 1 5 0 105.428 -3.408 0.003 -0.003 0.115 H26 C2B #18 H25 5 1 5 0 105.428 -3.408 0.004 -0.004 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4244 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 P1 N2 C6 #9 8 26 8 1 70.405 0.000 0.000 N1 P1 C6 N2 #7 8 26 1 8 -70.005 0.000 0.000 N2 P1 C6 N1 #4 8 26 1 8 69.898 0.000 0.000 P1 N1 C2 C3 #5 26 8 1 1 -14.730 0.000 0.000 P1 N1 C3 C2 #3 26 8 1 1 14.793 0.000 0.000 C2 N1 C3 P1 #1 1 8 1 26 -14.154 0.000 0.000 P1 N2 C5 C4B #11 26 8 1 1 -33.404 0.000 0.000 P1 N2 C4B C5 #8 26 8 1 1 33.151 0.000 0.000 C5 N2 C4B P1 #1 1 8 1 26 -32.269 0.000 0.000 C4 N2B P1B C5B #13 1 8 26 1 33.151 0.000 0.000 C4 N2B C5B P1B #12 1 8 1 26 -32.268 0.000 0.000 P1B N2B C5B C4 #6 26 8 1 1 33.403 0.000 0.000 N2B P1B N1B C6B #16 8 26 8 1 70.406 0.000 0.000 N2B P1B C6B N1B #15 8 26 1 8 -69.900 0.000 0.000 N1B P1B C6B N2B #10 8 26 1 8 70.006 0.000 0.000 P1B N1B C3B C2B #18 26 8 1 1 -14.793 0.000 0.000 P1B N1B C2B C3B #14 26 8 1 1 14.730 0.000 0.000 C3B N1B C2B P1B #12 1 8 1 26 -14.154 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #4 C2 #3 C1 26 8 1 1 0 -52.091 -0.166 0.000 -0.300 0.500 P1 N1 #4 C2 #3 H3 26 8 1 5 0 -172.431 0.014 0.000 -0.300 0.500 P1 N1 #4 C2 #3 H4 26 8 1 5 0 70.731 -0.229 0.000 -0.300 0.500 P1 N1 #4 C3 #5 C4 26 8 1 1 0 126.066 0.291 0.000 -0.300 0.500 P1 N1 #4 C3 #5 H5 26 8 1 5 0 -112.096 0.221 0.000 -0.300 0.500 P1 N1 #4 C3 #5 H6 26 8 1 5 0 2.151 0.498 0.000 -0.300 0.500 P1 N2 #7 C5 #8 C1 26 8 1 1 0 47.660 -0.114 0.000 -0.300 0.500 P1 N2 #7 C5 #8 H9 26 8 1 5 0 -74.057 -0.213 0.000 -0.300 0.500 P1 N2 #7 C5 #8 H10 26 8 1 5 0 172.263 0.015 0.000 -0.300 0.500 P1 N2 #7 C4B #11 C3B 26 8 1 1 0 -77.886 -0.185 0.000 -0.300 0.500 P1 N2 #7 C4B #11 H14 26 8 1 5 0 49.146 -0.132 0.000 -0.300 0.500 P1 N2 #7 C4B #11 H15 26 8 1 5 0 160.207 0.088 0.000 -0.300 0.500 C1 C2 #3 N1 #4 C3 1 1 8 1 0 144.401 0.401 -0.439 0.786 0.272 C1 C5 #8 N2 #7 C4B 1 1 8 1 0 -95.238 0.753 -0.439 0.786 0.272 C2 C1 #2 C5 #8 N2 1 1 1 8 0 -50.563 -1.150 -1.420 -0.092 1.101 C2 C1 #2 C5 #8 H9 1 1 1 5 0 71.314 -0.121 0.639 -0.630 0.264 C2 C1 #2 C5 #8 H10 1 1 1 5 0 -176.076 0.001 0.639 -0.630 0.264 C2 N1 #4 P1 #1 N2 1 8 26 8 0 43.996 0.078 0.000 0.000 0.474 C2 N1 #4 P1 #1 C6 1 8 26 1 0 -61.483 0.001 0.000 0.000 0.474 C2 N1 #4 C3 #5 C4 1 8 1 1 0 -70.496 0.426 -0.439 0.786 0.272 C2 N1 #4 C3 #5 H5 1 8 1 5 0 51.342 0.113 0.393 -0.385 0.562 C2 N1 #4 C3 #5 H6 1 8 1 5 0 165.589 0.059 0.393 -0.385 0.562 N1 P1 #1 N2 #7 C5 8 26 8 1 0 -40.150 0.117 0.000 0.000 0.474 N1 P1 #1 N2 #7 C4B 8 26 8 1 0 101.690 0.373 0.000 0.000 0.474 N1 P1 #1 C6 #9 H11 8 26 1 5 0 53.190 0.014 0.000 0.000 0.450 N1 P1 #1 C6 #9 H12 8 26 1 5 0 174.151 0.010 0.000 0.000 0.450 N1 P1 #1 C6 #9 H13 8 26 1 5 0 -67.794 0.018 0.000 0.000 0.450 N1 C2 #3 C1 #2 C5 8 1 1 1 0 51.005 -1.152 -1.420 -0.092 1.101 N1 C2 #3 C1 #2 H1 8 1 1 5 0 172.152 -0.012 -0.744 -1.235 0.337 N1 C2 #3 C1 #2 H2 8 1 1 5 0 -72.545 -1.572 -0.744 -1.235 0.337 N1 C3 #5 C4 #6 N2B 8 1 1 8 0 -63.752 1.432 1.055 0.834 0.000 N1 C3 #5 C4 #6 H7 8 1 1 5 0 63.349 -1.523 -0.744 -1.235 0.337 N1 C3 #5 C4 #6 H8 8 1 1 5 0 174.063 -0.007 -0.744 -1.235 0.337 C3 N1 #4 P1 #1 N2 1 8 26 8 0 -153.247 0.197 0.000 0.000 0.474 C3 N1 #4 P1 #1 C6 1 8 26 1 0 101.274 0.369 0.000 0.000 0.474 C3 N1 #4 C2 #3 H3 1 8 1 5 0 24.060 0.679 0.393 -0.385 0.562 C3 N1 #4 C2 #3 H4 1 8 1 5 0 -92.777 0.125 0.393 -0.385 0.562 C3 C4 #6 N2B #10 P1B 1 1 8 26 0 77.881 -0.185 0.000 -0.300 0.500 C3 C4 #6 N2B #10 C5B 1 1 8 1 0 -65.308 0.343 -0.439 0.786 0.272 C4 N2B #10 P1B #12 N1B 1 8 26 8 0 -101.690 0.373 0.000 0.000 0.474 C4 N2B #10 P1B #12 C6B 1 8 26 1 0 152.693 0.204 0.000 0.000 0.474 C4 N2B #10 C5B #13 C1B 1 8 1 1 0 95.240 0.753 -0.439 0.786 0.272 C4 N2B #10 C5B #13 H16 1 8 1 5 0 -143.043 0.281 0.393 -0.385 0.562 C4 N2B #10 C5B #13 H17 1 8 1 5 0 -29.363 0.566 0.393 -0.385 0.562 N2 P1 #1 C6 #9 H11 8 26 1 5 0 -52.935 0.015 0.000 0.000 0.450 N2 P1 #1 C6 #9 H12 8 26 1 5 0 68.027 0.020 0.000 0.000 0.450 N2 P1 #1 C6 #9 H13 8 26 1 5 0 -173.918 0.011 0.000 0.000 0.450 N2 C5 #8 C1 #2 H1 8 1 1 5 0 -171.659 -0.014 -0.744 -1.235 0.337 N2 C5 #8 C1 #2 H2 8 1 1 5 0 72.935 -1.573 -0.744 -1.235 0.337 N2 C4B #11 C3B #14 N1B 8 1 1 8 0 63.757 1.432 1.055 0.834 0.000 N2 C4B #11 C3B #14 H18 8 1 1 5 0 -174.106 -0.007 -0.744 -1.235 0.337 N2 C4B #11 C3B #14 H19 8 1 1 5 0 -62.146 -1.510 -0.744 -1.235 0.337 C5 C1 #2 C2 #3 H3 1 1 1 5 0 173.804 0.001 0.639 -0.630 0.264 C5 C1 #2 C2 #3 H4 1 1 1 5 0 -72.093 -0.127 0.639 -0.630 0.264 C5 N2 #7 P1 #1 C6 1 8 26 1 0 65.469 0.010 0.000 0.000 0.474 C5 N2 #7 C4B #11 C3B 1 8 1 1 0 65.301 0.343 -0.439 0.786 0.272 C5 N2 #7 C4B #11 H14 1 8 1 5 0 -167.667 0.044 0.393 -0.385 0.562 C5 N2 #7 C4B #11 H15 1 8 1 5 0 -56.605 0.041 0.393 -0.385 0.562 C6 P1 #1 N2 #7 C4B 1 26 8 1 0 -152.691 0.204 0.000 0.000 0.474 N2B C4 #6 C3 #5 H5 8 1 1 5 0 174.106 -0.007 -0.744 -1.235 0.337 N2B C4 #6 C3 #5 H6 8 1 1 5 0 62.152 -1.510 -0.744 -1.235 0.337 N2B P1B #12 N1B #15 C3B 8 26 8 1 0 153.247 0.197 0.000 0.000 0.474 N2B P1B #12 N1B #15 C2B 8 26 8 1 0 -43.995 0.078 0.000 0.000 0.474 N2B P1B #12 C6B #16 H20 8 26 1 5 0 52.933 0.015 0.000 0.000 0.450 N2B P1B #12 C6B #16 H21 8 26 1 5 0 173.918 0.011 0.000 0.000 0.450 N2B P1B #12 C6B #16 H22 8 26 1 5 0 -68.028 0.020 0.000 0.000 0.450 N2B C5B #13 C1B #17 C2B 8 1 1 1 0 50.561 -1.150 -1.420 -0.092 1.101 N2B C5B #13 C1B #17 H23 8 1 1 5 0 171.658 -0.014 -0.744 -1.235 0.337 N2B C5B #13 C1B #17 H24 8 1 1 5 0 -72.934 -1.573 -0.744 -1.235 0.337 C4B N2 #7 C5 #8 H9 1 8 1 5 0 143.045 0.281 0.393 -0.385 0.562 C4B N2 #7 C5 #8 H10 1 8 1 5 0 29.365 0.566 0.393 -0.385 0.562 C4B C3B #14 N1B #15 P1B 1 1 8 26 0 -126.065 0.291 0.000 -0.300 0.500 C4B C3B #14 N1B #15 C2B 1 1 8 1 0 70.497 0.426 -0.439 0.786 0.272 P1B N2B #10 C4 #6 H7 26 8 1 5 0 -49.144 -0.132 0.000 -0.300 0.500 P1B N2B #10 C4 #6 H8 26 8 1 5 0 -160.208 0.088 0.000 -0.300 0.500 P1B N2B #10 C5B #13 C1B 26 8 1 1 0 -47.659 -0.114 0.000 -0.300 0.500 P1B N2B #10 C5B #13 H16 26 8 1 5 0 74.057 -0.213 0.000 -0.300 0.500 P1B N2B #10 C5B #13 H17 26 8 1 5 0 -172.263 0.015 0.000 -0.300 0.500 P1B N1B #15 C3B #14 H18 26 8 1 5 0 112.097 0.221 0.000 -0.300 0.500 P1B N1B #15 C3B #14 H19 26 8 1 5 0 -2.151 0.498 0.000 -0.300 0.500 P1B N1B #15 C2B #18 C1B 26 8 1 1 0 52.092 -0.166 0.000 -0.300 0.500 P1B N1B #15 C2B #18 H25 26 8 1 5 0 172.431 0.014 0.000 -0.300 0.500 P1B N1B #15 C2B #18 H26 26 8 1 5 0 -70.727 -0.229 0.000 -0.300 0.500 C5B N2B #10 C4 #6 H7 1 8 1 5 0 167.667 0.044 0.393 -0.385 0.562 C5B N2B #10 C4 #6 H8 1 8 1 5 0 56.604 0.041 0.393 -0.385 0.562 C5B N2B #10 P1B #12 N1B 1 8 26 8 0 40.149 0.117 0.000 0.000 0.474 C5B N2B #10 P1B #12 C6B 1 8 26 1 0 -65.468 0.010 0.000 0.000 0.474 C5B C1B #17 C2B #18 N1B 1 1 1 8 0 -51.005 -1.152 -1.420 -0.092 1.101 C5B C1B #17 C2B #18 H25 1 1 1 5 0 -173.804 0.001 0.639 -0.630 0.264 C5B C1B #17 C2B #18 H26 1 1 1 5 0 72.095 -0.127 0.639 -0.630 0.264 C3B N1B #15 P1B #12 C6B 1 8 26 1 0 -101.275 0.369 0.000 0.000 0.474 C3B N1B #15 C2B #18 C1B 1 8 1 1 0 -144.399 0.401 -0.439 0.786 0.272 C3B N1B #15 C2B #18 H25 1 8 1 5 0 -24.060 0.679 0.393 -0.385 0.562 C3B N1B #15 C2B #18 H26 1 8 1 5 0 92.781 0.125 0.393 -0.385 0.562 N1B P1B #12 C6B #16 H20 8 26 1 5 0 -53.191 0.014 0.000 0.000 0.450 N1B P1B #12 C6B #16 H21 8 26 1 5 0 67.794 0.018 0.000 0.000 0.450 N1B P1B #12 C6B #16 H22 8 26 1 5 0 -174.152 0.010 0.000 0.000 0.450 N1B C3B #14 C4B #11 H14 8 1 1 5 0 -63.351 -1.523 -0.744 -1.235 0.337 N1B C3B #14 C4B #11 H15 8 1 1 5 0 -174.062 -0.007 -0.744 -1.235 0.337 N1B C2B #18 C1B #17 H23 8 1 1 5 0 -172.150 -0.012 -0.744 -1.235 0.337 N1B C2B #18 C1B #17 H24 8 1 1 5 0 72.540 -1.572 -0.744 -1.235 0.337 C6B P1B #12 N1B #15 C2B 1 26 8 1 0 61.483 0.001 0.000 0.000 0.474 C2B N1B #15 C3B #14 H18 1 8 1 5 0 -51.341 0.113 0.393 -0.385 0.562 C2B N1B #15 C3B #14 H19 1 8 1 5 0 -165.589 0.059 0.393 -0.385 0.562 C2B C1B #17 C5B #13 H16 1 1 1 5 0 -71.316 -0.121 0.639 -0.630 0.264 C2B C1B #17 C5B #13 H17 1 1 1 5 0 176.075 0.001 0.639 -0.630 0.264 H1 C1 #2 C2 #3 H3 5 1 1 5 0 -65.049 -0.932 0.284 -1.386 0.314 H1 C1 #2 C2 #3 H4 5 1 1 5 0 49.054 -0.531 0.284 -1.386 0.314 H1 C1 #2 C5 #8 H9 5 1 1 5 0 -49.782 -0.553 0.284 -1.386 0.314 H1 C1 #2 C5 #8 H10 5 1 1 5 0 62.827 -0.888 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H3 5 1 1 5 0 50.254 -0.567 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H4 5 1 1 5 0 164.357 -0.046 0.284 -1.386 0.314 H2 C1 #2 C5 #8 H9 5 1 1 5 0 -165.188 -0.041 0.284 -1.386 0.314 H2 C1 #2 C5 #8 H10 5 1 1 5 0 -52.578 -0.634 0.284 -1.386 0.314 H5 C3 #5 C4 #6 H7 5 1 1 5 0 -58.793 -0.798 0.284 -1.386 0.314 H5 C3 #5 C4 #6 H8 5 1 1 5 0 51.921 -0.615 0.284 -1.386 0.314 H6 C3 #5 C4 #6 H7 5 1 1 5 0 -170.747 -0.016 0.284 -1.386 0.314 H6 C3 #5 C4 #6 H8 5 1 1 5 0 -60.033 -0.827 0.284 -1.386 0.314 H14 C4B #11 C3B #14 H18 5 1 1 5 0 58.786 -0.798 0.284 -1.386 0.314 H14 C4B #11 C3B #14 H19 5 1 1 5 0 170.747 -0.016 0.284 -1.386 0.314 H15 C4B #11 C3B #14 H18 5 1 1 5 0 -51.925 -0.615 0.284 -1.386 0.314 H15 C4B #11 C3B #14 H19 5 1 1 5 0 60.035 -0.827 0.284 -1.386 0.314 H16 C5B #13 C1B #17 H23 5 1 1 5 0 49.781 -0.552 0.284 -1.386 0.314 H16 C5B #13 C1B #17 H24 5 1 1 5 0 165.189 -0.041 0.284 -1.386 0.314 H17 C5B #13 C1B #17 H23 5 1 1 5 0 -62.828 -0.888 0.284 -1.386 0.314 H17 C5B #13 C1B #17 H24 5 1 1 5 0 52.580 -0.634 0.284 -1.386 0.314 H23 C1B #17 C2B #18 H25 5 1 1 5 0 65.052 -0.932 0.284 -1.386 0.314 H23 C1B #17 C2B #18 H26 5 1 1 5 0 -49.049 -0.530 0.284 -1.386 0.314 H24 C1B #17 C2B #18 H25 5 1 1 5 0 -50.259 -0.567 0.284 -1.386 0.314 H24 C1B #17 C2B #18 H26 5 1 1 5 0 -164.359 -0.046 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -16.8548 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.089 33.919 96.708 -62.789 -9.008 0.178 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 P1 #1 3.148 2.597 4.419 -1.821 0.000 4.310 0.119 C3 #5 C1 #2 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068 C4 #6 P1 #1 3.936 -0.059 0.372 -0.432 0.930 4.310 0.119 C4 #6 C1 #2 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068 C4 #6 C2 #3 3.206 0.293 0.809 -0.516 5.577 3.938 0.068 N2 #7 C2 #3 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070 N2 #7 C3 #5 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070 C5 #8 N1 #4 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070 C5 #8 C3 #5 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068 C6 #9 C1 #2 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068 C6 #9 C2 #3 3.238 0.240 0.724 -0.484 3.414 3.938 0.068 C6 #9 C3 #5 3.683 -0.052 0.157 -0.210 3.007 3.938 0.068 C6 #9 C5 #8 3.249 0.224 0.697 -0.473 3.402 3.938 0.068 N2B #10 P1 #1 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126 N2B #10 C1 #2 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070 N2B #10 C2 #3 4.013 -0.070 0.064 -0.133 -14.367 3.984 0.070 N2B #10 N1 #4 3.262 0.346 0.914 -0.568 31.872 4.028 0.072 C4B #11 C1 #2 3.401 0.060 0.412 -0.352 0.000 3.938 0.068 C4B #11 C2 #3 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068 C4B #11 N1 #4 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070 C4B #11 C6 #9 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068 P1B #12 P1 #1 4.261 -0.192 0.631 -0.823 0.234 4.573 0.260 P1B #12 C1 #2 3.834 0.000 0.511 -0.512 0.000 4.310 0.119 P1B #12 C2 #3 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119 P1B #12 N1 #4 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126 P1B #12 C3 #5 3.534 0.450 1.317 -0.867 1.034 4.310 0.119 P1B #12 N2 #7 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126 P1B #12 C5 #8 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119 P1B #12 C4B #11 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119 C5B #13 P1 #1 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119 C5B #13 N1 #4 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070 C5B #13 C3 #5 3.217 0.274 0.778 -0.504 5.557 3.938 0.068 C3B #14 P1 #1 3.534 0.450 1.317 -0.867 1.034 4.310 0.119 C3B #14 C1 #2 3.529 -0.011 0.266 -0.277 0.000 3.938 0.068 C3B #14 C2 #3 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068 C3B #14 N1 #4 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070 C3B #14 C5 #8 3.217 0.274 0.778 -0.504 5.557 3.938 0.068 C3B #14 N2B #10 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070 C3B #14 C5B #13 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068 N1B #15 P1 #1 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126 N1B #15 C1 #2 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070 N1B #15 C2 #3 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070 N1B #15 N1 #4 3.356 0.192 0.666 -0.473 41.324 4.028 0.072 N1B #15 C3 #5 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070 N1B #15 C4 #6 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070 N1B #15 N2 #7 3.262 0.346 0.914 -0.568 31.872 4.028 0.072 N1B #15 C5 #8 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070 N1B #15 C5B #13 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070 C6B #16 C4 #6 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068 C6B #16 C5B #13 3.249 0.224 0.698 -0.473 3.402 3.938 0.068 C6B #16 C3B #14 3.683 -0.052 0.158 -0.210 3.007 3.938 0.068 C1B #17 P1 #1 3.834 0.000 0.511 -0.512 0.000 4.310 0.119 C1B #17 N1 #4 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070 C1B #17 C3 #5 3.529 -0.011 0.266 -0.277 0.000 3.938 0.068 C1B #17 C4 #6 3.401 0.060 0.412 -0.352 0.000 3.938 0.068 C1B #17 N2 #7 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070 C1B #17 C4B #11 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068 C1B #17 P1B #12 3.148 2.597 4.418 -1.821 0.000 4.310 0.119 C1B #17 C3B #14 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068 C1B #17 C6B #16 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068 C2B #18 P1 #1 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119 C2B #18 N1 #4 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070 C2B #18 C3 #5 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068 C2B #18 C4 #6 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068 C2B #18 N2 #7 4.013 -0.070 0.064 -0.133 -14.368 3.984 0.070 C2B #18 N2B #10 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070 C2B #18 C4B #11 3.206 0.293 0.809 -0.516 5.577 3.938 0.068 C2B #18 C6B #16 3.238 0.241 0.724 -0.484 3.414 3.938 0.068 H1 #19 P1 #1 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039 H1 #19 N1 #4 3.405 -0.020 0.070 -0.090 0.000 3.667 0.028 H1 #19 N2 #7 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H2 #20 P1 #1 3.604 0.008 0.186 -0.178 0.000 4.087 0.039 H2 #20 N1 #4 2.839 0.277 0.568 -0.291 0.000 3.667 0.028 H2 #20 C3 #5 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028 H2 #20 N2 #7 2.912 0.187 0.434 -0.247 0.000 3.667 0.028 H2 #20 C4B #11 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H2 #20 P1B #12 3.015 0.754 1.315 -0.561 0.000 4.087 0.039 H2 #20 C3B #14 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H2 #20 N1B #15 3.251 0.002 0.124 -0.122 0.000 3.667 0.028 H3 #21 P1 #1 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039 H3 #21 C3 #5 2.569 0.800 1.296 -0.496 0.000 3.599 0.028 H3 #21 C4 #6 2.830 0.221 0.488 -0.267 0.000 3.599 0.028 H3 #21 C5 #8 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H3 #21 N2B #10 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028 H3 #21 P1B #12 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039 H3 #21 H1 #19 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H3 #21 H2 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 H4 #22 P1 #1 3.065 0.611 1.115 -0.505 0.000 4.087 0.039 H4 #22 C3 #5 3.013 0.066 0.244 -0.178 0.000 3.599 0.028 H4 #22 N2 #7 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028 H4 #22 C5 #8 2.914 0.134 0.355 -0.221 0.000 3.599 0.028 H4 #22 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H4 #22 H1 #19 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H4 #22 H2 #20 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #23 P1 #1 3.380 0.123 0.392 -0.269 0.000 4.087 0.039 H5 #23 C2 #3 2.668 0.508 0.898 -0.390 0.000 3.599 0.028 H5 #23 C6 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H5 #23 N2B #10 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028 H5 #23 P1B #12 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039 H5 #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H5 #23 H4 #22 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022 H6 #24 P1 #1 2.757 2.028 3.018 -0.990 0.000 4.087 0.039 H6 #24 C2 #3 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H6 #24 C6 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H6 #24 N2B #10 2.910 0.189 0.437 -0.248 0.000 3.667 0.028 H6 #24 P1B #12 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039 H6 #24 C5B #13 2.949 0.106 0.311 -0.205 0.000 3.599 0.028 H6 #24 N1B #15 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028 H6 #24 C1B #17 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H7 #25 P1 #1 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039 H7 #25 C2 #3 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H7 #25 N1 #4 2.854 0.257 0.538 -0.282 0.000 3.667 0.028 H7 #25 P1B #12 2.844 1.476 2.290 -0.814 0.000 4.087 0.039 H7 #25 C5B #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H7 #25 H3 #21 2.247 0.299 0.562 -0.263 0.000 2.970 0.022 H7 #25 H5 #23 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H7 #25 H6 #24 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #26 N1 #4 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028 H8 #26 P1B #12 3.601 0.009 0.188 -0.179 0.000 4.087 0.039 H8 #26 C5B #13 2.666 0.512 0.904 -0.391 0.000 3.599 0.028 H8 #26 C1B #17 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H8 #26 H5 #23 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H8 #26 H6 #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022 H9 #27 P1 #1 3.040 0.678 1.210 -0.531 0.000 4.087 0.039 H9 #27 C2 #3 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H9 #27 N1 #4 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028 H9 #27 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H9 #27 C4B #11 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H9 #27 H1 #19 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H9 #27 H2 #20 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H9 #27 H4 #22 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H10 #28 P1 #1 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039 H10 #28 C2 #3 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #28 N1 #4 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028 H10 #28 C4B #11 2.550 0.868 1.388 -0.520 0.000 3.599 0.028 H10 #28 C3B #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H10 #28 H1 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H10 #28 H2 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H11 #29 C1 #2 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H11 #29 C2 #3 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H11 #29 N1 #4 2.940 0.159 0.391 -0.233 0.000 3.667 0.028 H11 #29 N2 #7 2.942 0.157 0.389 -0.232 0.000 3.667 0.028 H11 #29 C5 #8 2.923 0.127 0.343 -0.217 0.000 3.599 0.028 H11 #29 H4 #22 2.327 0.180 0.389 -0.210 0.000 2.970 0.022 H11 #29 H9 #27 2.315 0.195 0.413 -0.217 0.000 2.970 0.022 H12 #30 N1 #4 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028 H12 #30 N2 #7 3.009 0.102 0.302 -0.200 0.000 3.667 0.028 H12 #30 C5 #8 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028 H13 #31 C2 #3 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H13 #31 N1 #4 3.003 0.107 0.310 -0.203 0.000 3.667 0.028 H13 #31 C3 #5 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H13 #31 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028 H14 #32 P1 #1 2.844 1.477 2.290 -0.814 0.000 4.087 0.039 H14 #32 C5 #8 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H14 #32 P1B #12 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039 H14 #32 N1B #15 2.854 0.257 0.538 -0.282 0.000 3.667 0.028 H14 #32 C2B #18 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H15 #33 P1 #1 3.601 0.009 0.188 -0.179 0.000 4.087 0.039 H15 #33 C1 #2 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H15 #33 C5 #8 2.666 0.512 0.904 -0.391 0.000 3.599 0.028 H15 #33 N1B #15 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028 H15 #33 H10 #28 2.316 0.194 0.411 -0.217 0.000 2.970 0.022 H16 #34 C4 #6 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H16 #34 P1B #12 3.040 0.678 1.210 -0.531 0.000 4.087 0.039 H16 #34 N1B #15 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028 H16 #34 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H16 #34 C2B #18 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H17 #35 C3 #5 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H17 #35 C4 #6 2.550 0.869 1.389 -0.520 0.000 3.599 0.028 H17 #35 P1B #12 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039 H17 #35 N1B #15 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028 H17 #35 C2B #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H17 #35 H6 #24 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H17 #35 H8 #26 2.316 0.194 0.411 -0.217 0.000 2.970 0.022 H18 #36 P1 #1 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039 H18 #36 N2 #7 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028 H18 #36 P1B #12 3.380 0.123 0.392 -0.269 0.000 4.087 0.039 H18 #36 C6B #16 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H18 #36 C2B #18 2.668 0.508 0.898 -0.390 0.000 3.599 0.028 H18 #36 H14 #32 2.474 0.057 0.198 -0.141 0.000 2.970 0.022 H18 #36 H15 #33 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H19 #37 P1 #1 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039 H19 #37 C1 #2 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H19 #37 N1 #4 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028 H19 #37 N2 #7 2.910 0.189 0.437 -0.248 0.000 3.667 0.028 H19 #37 C5 #8 2.949 0.106 0.311 -0.205 0.000 3.599 0.028 H19 #37 P1B #12 2.757 2.028 3.018 -0.990 0.000 4.087 0.039 H19 #37 C6B #16 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H19 #37 C2B #18 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H19 #37 H2 #20 2.269 0.261 0.508 -0.247 0.000 2.970 0.022 H19 #37 H10 #28 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H19 #37 H14 #32 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H19 #37 H15 #33 2.442 0.077 0.230 -0.154 0.000 2.970 0.022 H20 #38 N2B #10 2.942 0.157 0.389 -0.232 0.000 3.667 0.028 H20 #38 C5B #13 2.923 0.127 0.343 -0.217 0.000 3.599 0.028 H20 #38 N1B #15 2.940 0.159 0.391 -0.233 0.000 3.667 0.028 H20 #38 C1B #17 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H20 #38 C2B #18 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H20 #38 H16 #34 2.315 0.195 0.413 -0.217 0.000 2.970 0.022 H21 #39 N2B #10 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028 H21 #39 C3B #14 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H21 #39 N1B #15 3.002 0.107 0.310 -0.203 0.000 3.667 0.028 H21 #39 C2B #18 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H22 #40 N2B #10 3.009 0.102 0.302 -0.200 0.000 3.667 0.028 H22 #40 C5B #13 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028 H22 #40 N1B #15 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028 H23 #41 N2B #10 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H23 #41 P1B #12 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039 H23 #41 N1B #15 3.405 -0.019 0.070 -0.090 0.000 3.667 0.028 H23 #41 H16 #34 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H23 #41 H17 #35 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H24 #42 P1 #1 3.015 0.754 1.315 -0.561 0.000 4.087 0.039 H24 #42 N1 #4 3.251 0.002 0.124 -0.122 0.000 3.667 0.028 H24 #42 C3 #5 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H24 #42 C4 #6 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H24 #42 N2B #10 2.912 0.187 0.434 -0.247 0.000 3.667 0.028 H24 #42 P1B #12 3.604 0.008 0.186 -0.178 0.000 4.087 0.039 H24 #42 C3B #14 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028 H24 #42 N1B #15 2.839 0.277 0.568 -0.291 0.000 3.667 0.028 H24 #42 H6 #24 2.269 0.261 0.508 -0.247 0.000 2.970 0.022 H24 #42 H16 #34 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H24 #42 H17 #35 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H25 #43 P1 #1 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039 H25 #43 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028 H25 #43 C4B #11 2.830 0.221 0.488 -0.267 0.000 3.599 0.028 H25 #43 P1B #12 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039 H25 #43 C5B #13 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H25 #43 C3B #14 2.569 0.800 1.296 -0.496 0.000 3.599 0.028 H25 #43 H14 #32 2.247 0.300 0.563 -0.263 0.000 2.970 0.022 H25 #43 H18 #36 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H25 #43 H23 #41 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H25 #43 H24 #42 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 H26 #44 N2B #10 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028 H26 #44 P1B #12 3.065 0.611 1.115 -0.505 0.000 4.087 0.039 H26 #44 C5B #13 2.914 0.134 0.355 -0.221 0.000 3.599 0.028 H26 #44 C3B #14 3.013 0.066 0.244 -0.178 0.000 3.599 0.028 H26 #44 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H26 #44 H16 #34 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H26 #44 H18 #36 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022 H26 #44 H20 #38 2.327 0.180 0.389 -0.210 0.000 2.970 0.022 H26 #44 H23 #41 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H26 #44 H24 #42 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COMDIR RING 1 HAS 3 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2 C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5 H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H11 #22 5 H11_ #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H11 #22 HC H11_ #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495 C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288 C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150 H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.29230 Bond Stretching 3.38149 Angle Bending 34.24174 Out-of-Plane Bending 0.04456 Stretch-Bend -0.91769 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.61664 Total Torsion -0.61664 Nonbonded vdW Repulsion 53.24691 vdW Attraction -32.29864 Net vdW 20.94827 Electrostatic -10.78943 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C3 #7 13 2 0 1.873 1.854 0.019 0.084 3.413 BR2 #2 C6 #10 13 1 0 1.971 1.949 0.022 0.084 2.529 O1 #3 C1 #5 7 3 0 1.231 1.222 0.009 0.070 12.950 O2 #4 C4 #8 7 3 0 1.232 1.222 0.010 0.087 12.950 C1 #5 C2 #6 3 2 1 1.472 1.468 0.004 0.006 4.565 C1 #5 C6 #10 3 1 0 1.514 1.492 0.022 0.141 4.190 C2 #6 C3 #7 2 2 0 1.335 1.333 0.002 0.002 9.505 C2 #6 H2 #16 2 5 0 1.085 1.083 0.002 0.002 5.170 C3 #7 C4 #8 2 3 1 1.490 1.468 0.022 0.157 4.565 C4 #8 C5 #9 3 1 0 1.510 1.492 0.018 0.099 4.190 C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.393 4.258 C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.581 4.258 C5 #9 H5 #19 1 5 0 1.099 1.093 0.006 0.010 4.766 C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258 C7 #11 C8 #12 1 2 0 1.517 1.482 0.035 0.376 4.539 C7 #11 C11 #15 1 1 0 1.537 1.508 0.029 0.243 4.258 C7 #11 H7 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #12 C9 #13 2 2 0 1.341 1.333 0.008 0.039 9.505 C8 #12 H8 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170 C9 #13 C10 #14 2 1 0 1.513 1.482 0.031 0.301 4.539 C9 #13 H9 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170 C10 #14 C11 #15 1 1 0 1.533 1.508 0.025 0.177 4.258 C10 #14 H10 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C11 #15 H11 #22 1 5 0 1.098 1.093 0.005 0.009 4.766 C11 #15 H11_ #23 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.3815 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 2 1 117.832 122.623 -4.791 0.487 0.936 O1 C1 #5 C6 7 3 1 0 122.952 124.410 -1.458 0.044 0.938 C2 C1 #5 C6 2 3 1 1 119.197 116.853 2.344 0.131 1.106 C1 C2 #6 C3 3 2 2 1 123.084 111.297 11.787 1.523 0.545 C1 C2 #6 H2 3 2 5 1 115.025 117.291 -2.266 0.056 0.487 C3 C2 #6 H2 2 2 5 0 121.864 121.004 0.860 0.009 0.535 BR1 C3 #7 C2 13 2 2 0 120.380 122.717 -2.337 0.105 0.867 BR1 C3 #7 C4 13 2 3 1 117.832 116.643 1.189 0.029 0.946 C2 C3 #7 C4 2 2 3 1 121.768 111.297 10.471 1.214 0.545 O2 C4 #8 C3 7 3 2 1 120.773 122.623 -1.850 0.071 0.936 O2 C4 #8 C5 7 3 1 0 119.708 124.410 -4.702 0.470 0.938 C3 C4 #8 C5 2 3 1 1 119.498 116.853 2.645 0.167 1.106 C4 C5 #9 C6 3 1 1 0 117.101 107.517 9.584 1.460 0.777 C4 C5 #9 C10 3 1 1 0 111.329 107.517 3.812 0.241 0.777 C4 C5 #9 H5 3 1 5 0 106.036 108.385 -2.349 0.080 0.650 C6 C5 #9 C10 1 1 1 0 102.485 109.608 -7.123 0.994 0.851 C6 C5 #9 H5 1 1 5 0 111.193 110.549 0.644 0.006 0.636 C10 C5 #9 H5 1 1 5 0 108.531 110.549 -2.018 0.058 0.636 BR2 C6 #10 C1 13 1 3 0 104.434 103.645 0.789 0.016 1.147 BR2 C6 #10 C5 13 1 1 0 109.750 106.820 2.930 0.199 1.078 BR2 C6 #10 C7 13 1 1 0 109.909 106.820 3.089 0.221 1.078 C1 C6 #10 C5 3 1 1 0 117.108 107.517 9.591 1.462 0.777 C1 C6 #10 C7 3 1 1 0 112.474 107.517 4.957 0.404 0.777 C5 C6 #10 C7 1 1 1 0 103.179 109.608 -6.429 0.806 0.851 C6 C7 #11 C8 1 1 2 0 107.892 109.445 -1.553 0.039 0.736 C6 C7 #11 C11 1 1 1 0 101.866 109.608 -7.742 1.179 0.851 C6 C7 #11 H7 1 1 5 0 117.550 110.549 7.001 0.650 0.636 C8 C7 #11 C11 2 1 1 0 97.706 109.445 -11.739 2.406 0.736 C8 C7 #11 H7 2 1 5 0 114.591 110.292 4.299 0.248 0.632 C11 C7 #11 H7 1 1 5 0 114.780 110.549 4.231 0.242 0.636 C7 C8 #12 C9 1 2 2 0 107.119 122.141 -15.022 3.673 0.672 C7 C8 #12 H8 1 2 5 0 125.701 120.108 5.593 0.294 0.446 C9 C8 #12 H8 2 2 5 0 127.129 121.004 6.125 0.421 0.535 C8 C9 #13 C10 2 2 1 0 107.276 122.141 -14.865 3.593 0.672 C8 C9 #13 H9 2 2 5 0 127.042 121.004 6.038 0.410 0.535 C10 C9 #13 H9 1 2 5 0 125.678 120.108 5.570 0.292 0.446 C5 C10 #14 C9 1 1 2 0 109.743 109.445 0.298 0.001 0.736 C5 C10 #14 C11 1 1 1 0 100.709 109.608 -8.899 1.569 0.851 C5 C10 #14 H10 1 1 5 0 116.208 110.549 5.659 0.429 0.636 C9 C10 #14 C11 2 1 1 0 98.294 109.445 -11.151 2.163 0.736 C9 C10 #14 H10 2 1 5 0 114.715 110.292 4.423 0.263 0.632 C11 C10 #14 H10 1 1 5 0 114.950 110.549 4.401 0.262 0.636 C7 C11 #15 C10 1 1 1 0 93.560 109.608 -16.048 5.343 0.851 C7 C11 #15 H11 1 1 5 0 113.416 110.549 2.867 0.112 0.636 C7 C11 #15 H11_ 1 1 5 0 114.191 110.549 3.642 0.180 0.636 C10 C11 #15 H11 1 1 5 0 113.490 110.549 2.941 0.118 0.636 C10 C11 #15 H11_ 1 1 5 0 113.296 110.549 2.747 0.103 0.636 H11 C11 #15 H11_ 5 1 5 0 108.452 108.836 -0.384 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 34.2417 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 2 1 117.832 -4.791 0.009 -0.084 0.794 C2 C1 #5 O1 2 3 7 1 117.832 -4.791 0.004 -0.011 0.214 O1 C1 #5 C6 7 3 1 0 122.952 -1.458 0.009 -0.027 0.856 C6 C1 #5 O1 1 3 7 0 122.952 -1.458 0.022 -0.012 0.154 C2 C1 #5 C6 2 3 1 2 119.197 2.344 0.004 0.011 0.409 C6 C1 #5 C2 1 3 2 2 119.197 2.344 0.022 0.032 0.246 C1 C2 #6 C3 3 2 2 2 123.084 11.787 0.004 0.015 0.112 C3 C2 #6 C1 2 2 3 2 123.084 11.787 0.002 0.009 0.155 C1 C2 #6 H2 3 2 5 1 115.025 -2.266 0.004 -0.007 0.264 H2 C2 #6 C1 5 2 3 1 115.025 -2.266 0.002 -0.002 0.156 C3 C2 #6 H2 2 2 5 0 121.864 0.860 0.002 0.001 0.207 H2 C2 #6 C3 5 2 2 0 121.864 0.860 0.002 0.001 0.157 BR1 C3 #7 C2 13 2 2 0 120.380 -2.337 0.019 -0.055 0.500 C2 C3 #7 BR1 2 2 13 0 120.380 -2.337 0.002 -0.003 0.300 BR1 C3 #7 C4 13 2 3 1 117.832 1.189 0.019 0.028 0.500 C4 C3 #7 BR1 3 2 13 1 117.832 1.189 0.022 0.020 0.300 C2 C3 #7 C4 2 2 3 2 121.768 10.471 0.002 0.008 0.155 C4 C3 #7 C2 3 2 2 2 121.768 10.471 0.022 0.066 0.112 O2 C4 #8 C3 7 3 2 1 120.773 -1.850 0.010 -0.036 0.794 C3 C4 #8 O2 2 3 7 1 120.773 -1.850 0.022 -0.022 0.214 O2 C4 #8 C5 7 3 1 0 119.708 -4.702 0.010 -0.098 0.856 C5 C4 #8 O2 1 3 7 0 119.708 -4.702 0.018 -0.033 0.154 C3 C4 #8 C5 2 3 1 2 119.498 2.645 0.022 0.061 0.409 C5 C4 #8 C3 1 3 2 2 119.498 2.645 0.018 0.030 0.246 C4 C5 #9 C6 3 1 1 0 117.101 9.584 0.018 0.041 0.092 C6 C5 #9 C4 1 1 3 0 117.101 9.584 0.037 0.189 0.211 C4 C5 #9 C10 3 1 1 0 111.329 3.812 0.018 0.016 0.092 C10 C5 #9 C4 1 1 3 0 111.329 3.812 0.046 0.092 0.211 C4 C5 #9 H5 3 1 5 0 106.036 -2.349 0.018 -0.017 0.157 H5 C5 #9 C4 5 1 3 0 106.036 -2.349 0.006 -0.004 0.115 C6 C5 #9 C10 1 1 1 0 102.485 -7.123 0.037 -0.137 0.206 C10 C5 #9 C6 1 1 1 0 102.485 -7.123 0.046 -0.168 0.206 C6 C5 #9 H5 1 1 5 0 111.193 0.644 0.037 0.014 0.227 H5 C5 #9 C6 5 1 1 0 111.193 0.644 0.006 0.001 0.070 C10 C5 #9 H5 1 1 5 0 108.531 -2.018 0.046 -0.052 0.227 H5 C5 #9 C10 5 1 1 0 108.531 -2.018 0.006 -0.002 0.070 BR2 C6 #10 C1 13 1 3 0 104.434 0.789 0.022 0.022 0.500 C1 C6 #10 BR2 3 1 13 0 104.434 0.789 0.022 0.013 0.300 BR2 C6 #10 C5 13 1 1 0 109.750 2.930 0.022 0.081 0.500 C5 C6 #10 BR2 1 1 13 0 109.750 2.930 0.037 0.082 0.300 BR2 C6 #10 C7 13 1 1 0 109.909 3.089 0.022 0.085 0.500 C7 C6 #10 BR2 1 1 13 0 109.909 3.089 0.043 0.100 0.300 C1 C6 #10 C5 3 1 1 0 117.108 9.591 0.022 0.049 0.092 C5 C6 #10 C1 1 1 3 0 117.108 9.591 0.037 0.189 0.211 C1 C6 #10 C7 3 1 1 0 112.474 4.957 0.022 0.025 0.092 C7 C6 #10 C1 1 1 3 0 112.474 4.957 0.043 0.112 0.211 C5 C6 #10 C7 1 1 1 0 103.179 -6.429 0.037 -0.124 0.206 C7 C6 #10 C5 1 1 1 0 103.179 -6.429 0.043 -0.142 0.206 C6 C7 #11 C8 1 1 2 0 107.892 -1.553 0.043 -0.023 0.136 C8 C7 #11 C6 2 1 1 0 107.892 -1.553 0.035 -0.027 0.197 C6 C7 #11 C11 1 1 1 0 101.866 -7.742 0.043 -0.171 0.206 C11 C7 #11 C6 1 1 1 0 101.866 -7.742 0.029 -0.116 0.206 C6 C7 #11 H7 1 1 5 0 117.550 7.001 0.043 0.171 0.227 H7 C7 #11 C6 5 1 1 0 117.550 7.001 -0.002 -0.002 0.070 C8 C7 #11 C11 2 1 1 0 97.706 -11.739 0.035 -0.204 0.197 C11 C7 #11 C8 1 1 2 0 97.706 -11.739 0.029 -0.116 0.136 C8 C7 #11 H7 2 1 5 0 114.591 4.299 0.035 0.089 0.234 H7 C7 #11 C8 5 1 2 0 114.591 4.299 -0.002 -0.001 0.088 C11 C7 #11 H7 1 1 5 0 114.780 4.231 0.029 0.070 0.227 H7 C7 #11 C11 5 1 1 0 114.780 4.231 -0.002 -0.001 0.070 C7 C8 #12 C9 1 2 2 0 107.119 -15.022 0.035 -0.269 0.203 C9 C8 #12 C7 2 2 1 0 107.119 -15.022 0.008 -0.060 0.207 C7 C8 #12 H8 1 2 5 0 125.701 5.593 0.035 0.106 0.215 H8 C8 #12 C7 5 2 1 0 125.701 5.593 -0.002 -0.003 0.128 C9 C8 #12 H8 2 2 5 0 127.129 6.125 0.008 0.024 0.207 H8 C8 #12 C9 5 2 2 0 127.129 6.125 -0.002 -0.004 0.157 C8 C9 #13 C10 2 2 1 0 107.276 -14.865 0.008 -0.059 0.207 C10 C9 #13 C8 1 2 2 0 107.276 -14.865 0.031 -0.237 0.203 C8 C9 #13 H9 2 2 5 0 127.042 6.038 0.008 0.024 0.207 H9 C9 #13 C8 5 2 2 0 127.042 6.038 -0.002 -0.004 0.157 C10 C9 #13 H9 1 2 5 0 125.678 5.570 0.031 0.094 0.215 H9 C9 #13 C10 5 2 1 0 125.678 5.570 -0.002 -0.003 0.128 C5 C10 #14 C9 1 1 2 0 109.743 0.298 0.046 0.005 0.136 C9 C10 #14 C5 2 1 1 0 109.743 0.298 0.031 0.005 0.197 C5 C10 #14 C11 1 1 1 0 100.709 -8.899 0.046 -0.210 0.206 C11 C10 #14 C5 1 1 1 0 100.709 -8.899 0.025 -0.113 0.206 C5 C10 #14 H10 1 1 5 0 116.208 5.659 0.046 0.147 0.227 H10 C10 #14 C5 5 1 1 0 116.208 5.659 -0.002 -0.002 0.070 C9 C10 #14 C11 2 1 1 0 98.294 -11.151 0.031 -0.173 0.197 C11 C10 #14 C9 1 1 2 0 98.294 -11.151 0.025 -0.094 0.136 C9 C10 #14 H10 2 1 5 0 114.715 4.423 0.031 0.081 0.234 H10 C10 #14 C9 5 1 2 0 114.715 4.423 -0.002 -0.002 0.088 C11 C10 #14 H10 1 1 5 0 114.950 4.401 0.025 0.062 0.227 H10 C10 #14 C11 5 1 1 0 114.950 4.401 -0.002 -0.001 0.070 C7 C11 #15 C10 1 1 1 0 93.560 -16.048 0.029 -0.240 0.206 C10 C11 #15 C7 1 1 1 0 93.560 -16.048 0.025 -0.204 0.206 C7 C11 #15 H11 1 1 5 0 113.416 2.867 0.029 0.047 0.227 H11 C11 #15 C7 5 1 1 0 113.416 2.867 0.005 0.003 0.070 C7 C11 #15 H11_ 1 1 5 0 114.191 3.642 0.029 0.060 0.227 H11_ C11 #15 C7 5 1 1 0 114.191 3.642 0.002 0.001 0.070 C10 C11 #15 H11 1 1 5 0 113.490 2.941 0.025 0.041 0.227 H11 C11 #15 C10 5 1 1 0 113.490 2.941 0.005 0.003 0.070 C10 C11 #15 H11_ 1 1 5 0 113.296 2.747 0.025 0.039 0.227 H11_ C11 #15 C10 5 1 1 0 113.296 2.747 0.002 0.001 0.070 H11 C11 #15 H11_ 5 1 5 0 108.452 -0.384 0.005 -0.001 0.115 H11_ C11 #15 H11 5 1 5 0 108.452 -0.384 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9177 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C6 #10 7 3 2 1 -1.324 0.005 0.138 O1 C1 C6 C2 #6 7 3 1 2 1.395 0.006 0.138 C2 C1 C6 O1 #3 2 3 1 7 -1.341 0.005 0.138 C1 C2 C3 H2 #16 3 2 2 5 -1.694 0.001 0.012 C1 C2 H2 C3 #7 3 2 5 2 1.567 0.001 0.012 C3 C2 H2 C1 #5 2 2 5 3 -1.672 0.001 0.012 BR1 C3 C2 C4 #8 13 2 2 3 -1.395 0.001 0.020 BR1 C3 C4 C2 #6 13 2 3 2 1.361 0.001 0.020 C2 C3 C4 BR1 #1 2 2 3 13 -1.416 0.001 0.020 O2 C4 C3 C5 #9 7 3 2 1 1.447 0.006 0.138 O2 C4 C5 C3 #7 7 3 1 2 -1.431 0.006 0.138 C3 C4 C5 O2 #4 2 3 1 7 1.428 0.006 0.138 C7 C8 C9 H8 #20 1 2 2 5 1.977 0.001 0.013 C7 C8 H8 C9 #13 1 2 5 2 -2.327 0.002 0.013 C9 C8 H8 C7 #11 2 2 5 1 2.370 0.002 0.013 C8 C9 C10 H9 #21 2 2 1 5 0.508 0.000 0.013 C8 C9 H9 C10 #14 2 2 5 1 -0.608 0.000 0.013 C10 C9 H9 C8 #12 1 2 5 2 0.597 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0446 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C3 #7 C2 #6 C1 13 2 2 3 0 178.500 0.008 0.000 12.000 0.000 BR1 C3 #7 C2 #6 H2 13 2 2 5 0 0.495 0.001 0.000 12.000 0.000 BR1 C3 #7 C4 #8 O2 13 2 3 7 1 -8.766 0.058 0.000 2.500 0.000 BR1 C3 #7 C4 #8 C5 13 2 3 1 1 169.571 0.082 0.000 2.500 0.000 BR2 C6 #10 C1 #5 O1 13 1 3 7 0 -69.929 0.379 0.000 0.400 0.400 BR2 C6 #10 C1 #5 C2 13 1 3 2 2 108.473 0.769 0.000 0.500 0.350 BR2 C6 #10 C5 #9 C4 13 1 1 3 0 -116.940 0.298 0.000 0.000 0.300 BR2 C6 #10 C5 #9 C10 13 1 1 1 0 120.933 0.300 0.000 0.000 0.300 BR2 C6 #10 C5 #9 H5 13 1 1 5 0 5.149 0.295 0.000 0.000 0.300 BR2 C6 #10 C7 #11 C8 13 1 1 2 0 173.603 0.008 0.000 0.000 0.300 BR2 C6 #10 C7 #11 C11 13 1 1 1 0 -84.168 0.105 0.000 0.000 0.300 BR2 C6 #10 C7 #11 H7 13 1 1 5 0 42.179 0.061 0.000 0.000 0.300 O1 C1 #5 C2 #6 C3 7 3 2 2 1 -168.758 0.079 0.362 1.978 0.000 O1 C1 #5 C2 #6 H2 7 3 2 5 1 9.372 0.054 0.000 2.046 0.000 O1 C1 #5 C6 #10 C5 7 3 1 1 0 168.487 0.042 0.825 0.139 0.325 O1 C1 #5 C6 #10 C7 7 3 1 1 0 49.216 0.787 0.825 0.139 0.325 O2 C4 #8 C3 #7 C2 7 3 2 2 1 169.633 0.067 0.362 1.978 0.000 O2 C4 #8 C5 #9 C6 7 3 1 1 0 -171.267 0.025 0.825 0.139 0.325 O2 C4 #8 C5 #9 C10 7 3 1 1 0 -53.845 0.755 0.825 0.139 0.325 O2 C4 #8 C5 #9 H5 7 3 1 5 0 64.009 -0.660 0.659 -1.407 0.308 C1 C2 #6 C3 #7 C4 3 2 2 3 0 0.141 0.000 0.000 12.000 0.000 C1 C6 #10 C5 #9 C4 3 1 1 3 0 1.832 -0.694 0.443 0.000 -1.140 C1 C6 #10 C5 #9 C10 3 1 1 1 0 -120.295 0.043 0.066 -0.156 0.143 C1 C6 #10 C5 #9 H5 3 1 1 5 0 123.922 -0.017 -0.256 0.058 0.000 C1 C6 #10 C7 #11 C8 3 1 1 2 0 57.707 0.001 0.000 0.000 0.300 C1 C6 #10 C7 #11 C11 3 1 1 1 0 159.936 0.020 0.066 -0.156 0.143 C1 C6 #10 C7 #11 H7 3 1 1 5 0 -73.717 -0.110 -0.256 0.058 0.000 C2 C1 #5 C6 #10 C5 2 3 1 1 2 -13.111 0.336 0.000 0.500 0.350 C2 C1 #5 C6 #10 C7 2 3 1 1 2 -132.383 0.587 0.000 0.500 0.350 C2 C3 #7 C4 #8 C5 2 2 3 1 1 -12.029 -0.694 -0.325 1.553 -0.487 C3 C2 #6 C1 #5 C6 2 2 3 1 1 12.759 -0.680 -0.325 1.553 -0.487 C3 C4 #8 C5 #9 C6 2 3 1 1 2 10.378 0.341 0.000 0.500 0.350 C3 C4 #8 C5 #9 C10 2 3 1 1 2 127.799 0.648 0.000 0.500 0.350 C3 C4 #8 C5 #9 H5 2 3 1 5 2 -114.346 0.112 0.000 0.000 0.115 C4 C3 #7 C2 #6 H2 3 2 2 5 0 -177.864 0.017 0.000 12.000 0.000 C4 C5 #9 C6 #10 C7 3 1 1 1 0 125.952 0.051 0.066 -0.156 0.143 C4 C5 #9 C10 #14 C9 3 1 1 2 0 -62.348 0.001 0.000 0.000 0.300 C4 C5 #9 C10 #14 C11 3 1 1 1 0 -165.283 0.011 0.066 -0.156 0.143 C4 C5 #9 C10 #14 H10 3 1 1 5 0 69.857 -0.121 -0.256 0.058 0.000 C5 C6 #10 C7 #11 C8 1 1 1 2 0 -69.402 0.219 -0.295 0.438 0.584 C5 C6 #10 C7 #11 C11 1 1 1 1 5 32.827 0.452 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H7 1 1 1 5 0 159.174 0.012 0.639 -0.630 0.264 C5 C10 #14 C9 #13 C8 1 1 2 2 0 -70.012 -0.132 -0.494 0.274 -0.630 C5 C10 #14 C9 #13 H9 1 1 2 5 0 109.362 0.356 0.075 0.000 0.358 C5 C10 #14 C11 #15 C7 1 1 1 1 5 58.142 -0.282 0.144 -0.547 1.126 C5 C10 #14 C11 #15 H11 1 1 1 5 0 175.606 0.001 0.639 -0.630 0.264 C5 C10 #14 C11 #15 H11_ 1 1 1 5 0 -60.139 0.005 0.639 -0.630 0.264 C6 C1 #5 C2 #6 H2 1 3 2 5 1 -169.111 0.060 0.213 1.728 -0.042 C6 C5 #9 C10 #14 C9 1 1 1 2 0 63.622 0.144 -0.295 0.438 0.584 C6 C5 #9 C10 #14 C11 1 1 1 1 5 -39.313 0.207 0.144 -0.547 1.126 C6 C5 #9 C10 #14 H10 1 1 1 5 0 -164.173 0.008 0.639 -0.630 0.264 C6 C7 #11 C8 #12 C9 1 1 2 2 0 68.703 -0.131 -0.494 0.274 -0.630 C6 C7 #11 C8 #12 H8 1 1 2 5 0 -108.862 0.354 0.075 0.000 0.358 C6 C7 #11 C11 #15 C10 1 1 1 1 5 -55.788 -0.248 0.144 -0.547 1.126 C6 C7 #11 C11 #15 H11 1 1 1 5 0 -173.313 0.002 0.639 -0.630 0.264 C6 C7 #11 C11 #15 H11_ 1 1 1 5 0 61.751 -0.018 0.639 -0.630 0.264 C7 C6 #10 C5 #9 C10 1 1 1 1 5 3.825 1.256 0.144 -0.547 1.126 C7 C6 #10 C5 #9 H5 1 1 1 5 0 -111.959 -0.089 0.639 -0.630 0.264 C7 C8 #12 C9 #13 C10 1 2 2 1 5 1.270 0.006 0.000 12.000 0.000 C7 C8 #12 C9 #13 H9 1 2 2 5 0 -178.093 0.013 0.000 12.000 0.000 C7 C11 #15 C10 #14 C9 1 1 1 2 5 -53.882 -0.325 0.200 -0.800 1.500 C7 C11 #15 C10 #14 H10 1 1 1 5 0 -176.147 0.001 0.639 -0.630 0.264 C8 C7 #11 C11 #15 C10 2 1 1 1 5 54.408 -0.339 0.200 -0.800 1.500 C8 C7 #11 C11 #15 H11 2 1 1 5 0 -63.118 -0.093 0.321 -0.411 0.144 C8 C7 #11 C11 #15 H11_ 2 1 1 5 0 171.946 0.000 0.321 -0.411 0.144 C8 C9 #13 C10 #14 C11 2 2 1 1 5 34.573 -0.248 0.000 0.000 -0.650 C8 C9 #13 C10 #14 H10 2 2 1 5 0 157.010 -0.214 0.501 -0.410 -0.535 C9 C8 #12 C7 #11 C11 2 2 1 1 5 -36.469 -0.217 0.000 0.000 -0.650 C9 C8 #12 C7 #11 H7 2 2 1 5 0 -158.277 -0.194 0.501 -0.410 -0.535 C9 C10 #14 C5 #9 H5 2 1 1 5 0 -178.685 0.000 0.321 -0.411 0.144 C9 C10 #14 C11 #15 H11 2 1 1 5 0 63.582 -0.096 0.321 -0.411 0.144 C9 C10 #14 C11 #15 H11_ 2 1 1 5 0 -172.163 0.000 0.321 -0.411 0.144 C10 C9 #13 C8 #12 H8 1 2 2 5 0 178.790 0.005 0.000 12.000 0.000 C10 C11 #15 C7 #11 H7 1 1 1 5 0 176.075 0.001 0.639 -0.630 0.264 C11 C7 #11 C8 #12 H8 1 1 2 5 0 145.966 0.223 0.075 0.000 0.358 C11 C10 #14 C5 #9 H5 1 1 1 5 0 78.380 -0.164 0.639 -0.630 0.264 C11 C10 #14 C9 #13 H9 1 1 2 5 0 -146.052 0.222 0.075 0.000 0.358 H7 C7 #11 C8 #12 H8 5 1 2 5 0 24.159 -0.403 -0.523 -0.228 0.208 H7 C7 #11 C11 #15 H11 5 1 1 5 0 58.549 -0.792 0.284 -1.386 0.314 H7 C7 #11 C11 #15 H11_ 5 1 1 5 0 -66.387 -0.956 0.284 -1.386 0.314 H10 C10 #14 C5 #9 H5 5 1 1 5 0 -46.480 -0.451 0.284 -1.386 0.314 H10 C10 #14 C9 #13 H9 5 1 2 5 0 -23.616 -0.400 -0.523 -0.228 0.208 H10 C10 #14 C11 #15 H11 5 1 1 5 0 -58.683 -0.795 0.284 -1.386 0.314 H10 C10 #14 C11 #15 H11_ 5 1 1 5 0 65.572 -0.942 0.284 -1.386 0.314 H8 C8 #12 C9 #13 H9 5 2 2 5 0 -0.574 0.001 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.6166 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.159 20.948 53.247 -32.299 -10.789 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 BR2 #2 3.242 0.691 1.796 -1.106 9.918 4.013 0.138 O2 #4 BR1 #1 3.061 1.718 3.318 -1.601 5.020 4.013 0.138 C1 #5 BR1 #1 4.200 -0.157 0.146 -0.302 -3.188 4.175 0.157 C1 #5 O2 #4 4.145 -0.052 0.020 -0.071 -22.318 3.776 0.066 C2 #6 BR2 #2 3.777 0.016 0.729 -0.713 2.029 4.265 0.162 C2 #6 O2 #4 3.570 -0.029 0.194 -0.223 5.318 3.916 0.061 C3 #7 BR2 #2 4.256 -0.162 0.166 -0.328 -2.207 4.265 0.162 C3 #7 O1 #3 3.540 -0.020 0.215 -0.235 -4.920 3.916 0.061 C4 #8 BR2 #2 3.989 -0.144 0.280 -0.423 -7.014 4.175 0.157 C4 #8 O1 #3 4.139 -0.052 0.020 -0.072 -22.349 3.776 0.066 C4 #8 C1 #5 2.923 1.392 2.396 -1.004 20.490 3.984 0.068 C5 #9 BR1 #1 4.291 -0.149 0.103 -0.253 -0.385 4.157 0.156 C5 #9 O1 #3 3.752 -0.067 0.065 -0.132 -2.277 3.747 0.067 C5 #9 C2 #6 2.953 1.587 2.653 -1.066 -0.686 4.075 0.067 C6 #10 BR1 #1 4.829 -0.094 0.022 -0.116 -2.179 4.157 0.156 C6 #10 O2 #4 3.732 -0.067 0.070 -0.137 -10.924 3.747 0.067 C6 #10 C3 #7 2.959 1.552 2.605 -1.054 2.996 4.075 0.067 C7 #11 O1 #3 2.982 0.431 1.016 -0.585 -6.470 3.747 0.067 C7 #11 C2 #6 3.764 -0.043 0.180 -0.223 -1.224 4.075 0.067 C7 #11 C3 #7 4.161 -0.065 0.051 -0.116 1.356 4.075 0.067 C7 #11 C4 #8 3.628 -0.037 0.204 -0.240 4.628 3.961 0.068 C8 #12 BR2 #2 4.250 -0.162 0.169 -0.331 3.839 4.265 0.162 C8 #12 O1 #3 3.352 0.075 0.410 -0.335 16.034 3.916 0.061 C8 #12 O2 #4 4.403 -0.043 0.013 -0.056 12.249 3.916 0.061 C8 #12 C1 #5 2.936 1.810 2.960 -1.149 -11.888 4.095 0.067 C8 #12 C2 #6 3.804 -0.027 0.229 -0.256 3.367 4.193 0.068 C8 #12 C3 #7 4.077 -0.066 0.097 -0.163 -2.885 4.193 0.068 C8 #12 C4 #8 3.624 0.008 0.305 -0.297 -12.884 4.095 0.067 C8 #12 C5 #9 2.904 1.931 3.119 -1.188 -1.482 4.075 0.067 C9 #13 BR2 #2 4.694 -0.126 0.047 -0.172 4.640 4.265 0.162 C9 #13 O1 #3 4.256 -0.050 0.021 -0.070 12.668 3.916 0.061 C9 #13 O2 #4 3.458 0.011 0.285 -0.274 15.551 3.916 0.061 C9 #13 C1 #5 3.506 0.082 0.450 -0.367 -13.310 4.095 0.067 C9 #13 C2 #6 3.987 -0.060 0.128 -0.188 3.215 4.193 0.068 C9 #13 C3 #7 3.804 -0.027 0.229 -0.256 -3.089 4.193 0.068 C9 #13 C4 #8 2.997 1.421 2.429 -1.008 -11.651 4.095 0.067 C9 #13 C6 #10 2.855 2.333 3.657 -1.324 -7.191 4.075 0.067 C10 #14 BR2 #2 3.889 -0.120 0.361 -0.481 -2.010 4.157 0.156 C10 #14 O2 #4 2.937 0.552 1.198 -0.646 -6.568 3.747 0.067 C10 #14 C1 #5 3.576 -0.021 0.243 -0.264 4.695 3.961 0.068 C10 #14 C2 #6 4.097 -0.066 0.062 -0.128 -1.501 4.075 0.067 C10 #14 C3 #7 3.738 -0.037 0.196 -0.234 1.130 4.075 0.067 C11 #15 BR2 #2 3.402 0.609 1.755 -1.146 0.000 4.157 0.156 C11 #15 C1 #5 3.762 -0.060 0.130 -0.190 0.000 3.961 0.068 C11 #15 C4 #8 3.748 -0.058 0.136 -0.194 0.000 3.961 0.068 H2 #16 BR1 #1 2.938 0.804 1.491 -0.686 -1.375 3.900 0.055 H2 #16 O1 #3 2.514 0.419 0.824 -0.405 -8.305 3.280 0.036 H2 #16 C4 #8 3.470 -0.025 0.049 -0.074 5.250 3.633 0.027 H2 #16 C6 #10 3.521 -0.028 0.037 -0.065 3.044 3.599 0.028 H7 #17 BR2 #2 3.025 0.535 1.105 -0.570 0.000 3.900 0.055 H7 #17 O1 #3 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036 H7 #17 C1 #5 3.012 0.081 0.267 -0.185 0.000 3.633 0.027 H7 #17 C5 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028 H7 #17 C9 #13 3.254 0.028 0.162 -0.133 0.000 3.793 0.025 H7 #17 C10 #14 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #18 O2 #4 2.901 0.005 0.166 -0.161 0.000 3.280 0.036 H10 #18 C4 #8 2.945 0.129 0.344 -0.215 0.000 3.633 0.027 H10 #18 C6 #10 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028 H10 #18 C7 #11 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #18 C8 #12 3.250 0.029 0.164 -0.134 0.000 3.793 0.025 H5 #19 BR2 #2 2.740 1.861 2.932 -1.071 0.000 3.900 0.055 H5 #19 O2 #4 2.673 0.153 0.426 -0.273 0.000 3.280 0.036 H5 #19 C1 #5 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027 H5 #19 C2 #6 3.675 -0.024 0.037 -0.060 0.000 3.793 0.025 H5 #19 C3 #7 3.228 0.037 0.178 -0.140 0.000 3.793 0.025 H5 #19 C7 #11 3.124 0.020 0.161 -0.141 0.000 3.599 0.028 H5 #19 C8 #12 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025 H5 #19 C9 #13 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025 H5 #19 C11 #15 2.740 0.358 0.687 -0.329 0.000 3.599 0.028 H5 #19 H10 #18 2.515 0.038 0.165 -0.127 0.000 2.970 0.022 H8 #20 O1 #3 3.391 -0.035 0.024 -0.058 -8.252 3.280 0.036 H8 #20 C1 #5 3.309 -0.013 0.088 -0.101 7.335 3.633 0.027 H8 #20 C5 #9 3.883 -0.024 0.010 -0.034 0.773 3.599 0.028 H8 #20 C6 #10 3.267 -0.011 0.094 -0.105 3.277 3.599 0.028 H8 #20 C10 #14 3.360 -0.021 0.067 -0.088 1.514 3.599 0.028 H8 #20 C11 #15 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H8 #20 H7 #17 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H9 #21 O2 #4 3.545 -0.030 0.013 -0.043 -7.897 3.280 0.036 H9 #21 C4 #8 3.376 -0.019 0.069 -0.089 7.191 3.633 0.027 H9 #21 C5 #9 3.299 -0.016 0.084 -0.099 0.680 3.599 0.028 H9 #21 C6 #10 3.826 -0.025 0.013 -0.038 3.739 3.599 0.028 H9 #21 C7 #11 3.361 -0.021 0.066 -0.088 1.514 3.599 0.028 H9 #21 C11 #15 3.298 -0.015 0.084 -0.099 0.000 3.599 0.028 H9 #21 H10 #18 2.630 0.002 0.097 -0.095 0.000 2.970 0.022 H9 #21 H8 #20 2.645 -0.001 0.091 -0.092 2.080 2.970 0.022 H11 #22 BR2 #2 4.384 -0.039 0.012 -0.051 0.000 3.900 0.055 H11 #22 C5 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H11 #22 C6 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H11 #22 C8 #12 2.578 1.184 1.778 -0.593 0.000 3.793 0.025 H11 #22 C9 #13 2.589 1.131 1.708 -0.577 0.000 3.793 0.025 H11 #22 H7 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H11 #22 H10 #18 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H11_ #23 BR2 #2 3.010 0.576 1.164 -0.588 0.000 3.900 0.055 H11_ #23 C5 #9 2.626 0.619 1.050 -0.431 0.000 3.599 0.028 H11_ #23 C6 #10 2.679 0.482 0.862 -0.380 0.000 3.599 0.028 H11_ #23 C8 #12 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H11_ #23 C9 #13 3.318 0.011 0.129 -0.118 0.000 3.793 0.025 H11_ #23 H7 #17 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022 H11_ #23 H10 #18 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022 H11_ #23 H5 #19 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COMKAQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280 C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053 C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -7.61770 Bond Stretching 0.66551 Angle Bending 6.85843 Out-of-Plane Bending 0.00041 Stretch-Bend -0.41025 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 7.26146 Total Torsion 7.26146 Nonbonded vdW Repulsion 15.51645 vdW Attraction -11.23105 Net vdW 4.28540 Electrostatic -26.27867 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.222 1.222 0.000 0.000 12.950 C1 #1 O2 #3 3 6 0 1.367 1.355 0.012 0.062 5.801 C1 #1 C6 #8 3 20 0 1.540 1.530 0.010 0.021 3.298 O2 #3 C2 #4 6 1 0 1.438 1.418 0.020 0.146 5.047 C2 #4 C3 #5 1 20 0 1.519 1.504 0.015 0.074 4.650 C2 #4 H1 #11 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #4 H2 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 C4 #6 20 20 0 1.547 1.526 0.021 0.112 3.663 C3 #5 C6 #8 20 20 0 1.535 1.526 0.009 0.023 3.663 C3 #5 H3 #13 20 5 0 1.095 1.093 0.002 0.001 4.852 C4 #6 C5 #7 20 20 0 1.546 1.526 0.020 0.098 3.663 C4 #6 H4 #14 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #6 H5 #15 20 5 0 1.097 1.093 0.004 0.005 4.852 C5 #7 C6 #8 20 20 0 1.543 1.526 0.017 0.071 3.663 C5 #7 C7 #9 20 4 0 1.445 1.436 0.009 0.028 5.178 C5 #7 H6 #16 20 5 0 1.100 1.093 0.007 0.015 4.852 C6 #8 H7 #17 20 5 0 1.097 1.093 0.004 0.005 4.852 C7 #9 N1 #10 4 42 0 1.159 1.160 -0.001 0.000 16.582 TOTAL BOND STRAIN ENERGY = 0.6655 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 123.014 124.425 -1.411 0.051 1.155 O1 C1 #1 C6 7 3 20 0 128.241 129.492 -1.251 0.025 0.713 O2 C1 #1 C6 6 3 20 0 108.745 113.581 -4.836 0.626 1.182 C1 O2 #3 C2 3 6 1 0 110.458 108.055 2.403 0.115 0.923 O2 C2 #4 C3 6 1 20 0 109.169 108.202 0.967 0.026 1.293 O2 C2 #4 H1 6 1 5 0 107.554 108.577 -1.023 0.018 0.781 O2 C2 #4 H2 6 1 5 0 108.892 108.577 0.315 0.002 0.781 C3 C2 #4 H1 20 1 5 0 111.143 111.000 0.143 0.000 0.706 C3 C2 #4 H2 20 1 5 0 111.677 111.000 0.677 0.007 0.706 H1 C2 #4 H2 5 1 5 0 108.294 108.836 -0.542 0.003 0.516 C2 C3 #5 C4 1 20 20 0 117.437 113.313 4.124 0.182 0.502 C2 C3 #5 C6 1 20 20 0 101.966 113.313 -11.347 1.529 0.502 C2 C3 #5 H3 1 20 5 0 115.767 114.057 1.710 0.026 0.417 C4 C3 #5 C6 20 20 20 4 88.271 90.294 -2.023 0.105 1.149 C4 C3 #5 H3 20 20 5 0 114.147 113.940 0.207 0.001 0.564 C6 C3 #5 H3 20 20 5 0 115.327 113.940 1.387 0.024 0.564 C3 C4 #6 C5 20 20 20 4 88.274 90.294 -2.020 0.104 1.149 C3 C4 #6 H4 20 20 5 0 114.895 113.940 0.955 0.011 0.564 C3 C4 #6 H5 20 20 5 0 114.348 113.940 0.408 0.002 0.564 C5 C4 #6 H4 20 20 5 0 114.903 113.940 0.963 0.011 0.564 C5 C4 #6 H5 20 20 5 0 115.146 113.940 1.206 0.018 0.564 H4 C4 #6 H5 5 20 5 0 108.397 109.107 -0.710 0.005 0.439 C4 C5 #7 C6 20 20 20 4 88.059 90.294 -2.235 0.128 1.149 C4 C5 #7 C7 20 20 4 0 115.678 115.312 0.366 0.003 0.920 C4 C5 #7 H6 20 20 5 0 111.310 113.940 -2.630 0.087 0.564 C6 C5 #7 C7 20 20 4 0 117.501 115.312 2.189 0.095 0.920 C6 C5 #7 H6 20 20 5 0 111.000 113.940 -2.940 0.109 0.564 C7 C5 #7 H6 4 20 5 0 111.366 115.078 -3.712 0.181 0.584 C1 C6 #8 C3 3 20 20 0 105.901 118.273 -12.372 3.095 0.849 C1 C6 #8 C5 3 20 20 0 120.977 118.273 2.704 0.134 0.849 C1 C6 #8 H7 3 20 5 0 111.273 112.989 -1.716 0.041 0.624 C3 C6 #8 C5 20 20 20 4 88.799 90.294 -1.495 0.057 1.149 C3 C6 #8 H7 20 20 5 0 114.028 113.940 0.088 0.000 0.564 C5 C6 #8 H7 20 20 5 0 113.550 113.940 -0.390 0.002 0.564 C5 C7 #9 N1 20 4 42 0 178.128 180.000 -1.872 0.036 0.469 TOTAL ANGLE STRAIN ENERGY = 6.8584 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 123.014 -1.411 0.000 0.001 0.578 O2 C1 #1 O1 6 3 7 0 123.014 -1.411 0.012 -0.022 0.494 O1 C1 #1 C6 7 3 20 0 128.241 -1.251 0.000 0.001 0.865 C6 C1 #1 O1 20 3 7 0 128.241 -1.251 0.010 0.005 -0.181 O2 C1 #1 C6 6 3 20 0 108.745 -4.836 0.012 -0.045 0.300 C6 C1 #1 O2 20 3 6 0 108.745 -4.836 0.010 -0.035 0.300 C1 O2 #3 C2 3 6 1 0 110.458 2.403 0.012 0.019 0.252 C2 O2 #3 C1 1 6 3 0 110.458 2.403 0.020 -0.019 -0.153 O2 C2 #4 C3 6 1 20 0 109.169 0.967 0.020 0.015 0.300 C3 C2 #4 O2 20 1 6 0 109.169 0.967 0.015 0.011 0.300 O2 C2 #4 H1 6 1 5 0 107.554 -1.023 0.020 -0.023 0.436 H1 C2 #4 O2 5 1 6 0 107.554 -1.023 0.002 0.000 0.013 O2 C2 #4 H2 6 1 5 0 108.892 0.315 0.020 0.007 0.436 H2 C2 #4 O2 5 1 6 0 108.892 0.315 0.001 0.000 0.013 C3 C2 #4 H1 20 1 5 0 111.143 0.143 0.015 0.002 0.327 H1 C2 #4 C3 5 1 20 0 111.143 0.143 0.002 0.000 0.069 C3 C2 #4 H2 20 1 5 0 111.677 0.677 0.015 0.008 0.327 H2 C2 #4 C3 5 1 20 0 111.677 0.677 0.001 0.000 0.069 H1 C2 #4 H2 5 1 5 0 108.294 -0.542 0.002 0.000 0.115 H2 C2 #4 H1 5 1 5 0 108.294 -0.542 0.001 0.000 0.115 C2 C3 #5 C4 1 20 20 0 117.437 4.124 0.015 0.028 0.179 C4 C3 #5 C2 20 20 1 0 117.437 4.124 0.021 0.001 0.004 C2 C3 #5 C6 1 20 20 0 101.966 -11.347 0.015 -0.077 0.179 C6 C3 #5 C2 20 20 1 0 101.966 -11.347 0.009 -0.001 0.004 C2 C3 #5 H3 1 20 5 0 115.767 1.710 0.015 0.019 0.290 H3 C3 #5 C2 5 20 1 0 115.767 1.710 0.002 0.001 0.098 C4 C3 #5 C6 20 20 20 4 88.271 -2.023 0.021 -0.030 0.283 C6 C3 #5 C4 20 20 20 4 88.271 -2.023 0.009 -0.014 0.283 C4 C3 #5 H3 20 20 5 0 114.147 0.207 0.021 0.001 0.079 H3 C3 #5 C4 5 20 20 0 114.147 0.207 0.002 0.000 0.101 C6 C3 #5 H3 20 20 5 0 115.327 1.387 0.009 0.003 0.079 H3 C3 #5 C6 5 20 20 0 115.327 1.387 0.002 0.001 0.101 C3 C4 #6 C5 20 20 20 4 88.274 -2.020 0.021 -0.030 0.283 C5 C4 #6 C3 20 20 20 4 88.274 -2.020 0.020 -0.028 0.283 C3 C4 #6 H4 20 20 5 0 114.895 0.955 0.021 0.004 0.079 H4 C4 #6 C3 5 20 20 0 114.895 0.955 0.001 0.000 0.101 C3 C4 #6 H5 20 20 5 0 114.348 0.408 0.021 0.002 0.079 H5 C4 #6 C3 5 20 20 0 114.348 0.408 0.004 0.000 0.101 C5 C4 #6 H4 20 20 5 0 114.903 0.963 0.020 0.004 0.079 H4 C4 #6 C5 5 20 20 0 114.903 0.963 0.001 0.000 0.101 C5 C4 #6 H5 20 20 5 0 115.146 1.206 0.020 0.005 0.079 H5 C4 #6 C5 5 20 20 0 115.146 1.206 0.004 0.001 0.101 H4 C4 #6 H5 5 20 5 0 108.397 -0.710 0.001 0.000 0.182 H5 C4 #6 H4 5 20 5 0 108.397 -0.710 0.004 -0.001 0.182 C4 C5 #7 C6 20 20 20 4 88.059 -2.235 0.020 -0.031 0.283 C6 C5 #7 C4 20 20 20 4 88.059 -2.235 0.017 -0.027 0.283 C4 C5 #7 C7 20 20 4 0 115.678 0.366 0.020 0.005 0.300 C7 C5 #7 C4 4 20 20 0 115.678 0.366 0.009 0.002 0.300 C4 C5 #7 H6 20 20 5 0 111.310 -2.630 0.020 -0.010 0.079 H6 C5 #7 C4 5 20 20 0 111.310 -2.630 0.007 -0.004 0.101 C6 C5 #7 C7 20 20 4 0 117.501 2.189 0.017 0.028 0.300 C7 C5 #7 C6 4 20 20 0 117.501 2.189 0.009 0.014 0.300 C6 C5 #7 H6 20 20 5 0 111.000 -2.940 0.017 -0.010 0.079 H6 C5 #7 C6 5 20 20 0 111.000 -2.940 0.007 -0.005 0.101 C7 C5 #7 H6 4 20 5 0 111.366 -3.712 0.009 -0.025 0.300 H6 C5 #7 C7 5 20 4 0 111.366 -3.712 0.007 -0.006 0.100 C1 C6 #8 C3 3 20 20 0 105.901 -12.372 0.010 -0.090 0.300 C3 C6 #8 C1 20 20 3 0 105.901 -12.372 0.009 -0.088 0.300 C1 C6 #8 C5 3 20 20 0 120.977 2.704 0.010 0.020 0.300 C5 C6 #8 C1 20 20 3 0 120.977 2.704 0.017 0.034 0.300 C1 C6 #8 H7 3 20 5 0 111.273 -1.716 0.010 0.002 -0.049 H7 C6 #8 C1 5 20 3 0 111.273 -1.716 0.004 -0.003 0.171 C3 C6 #8 C5 20 20 20 4 88.799 -1.495 0.009 -0.010 0.283 C5 C6 #8 C3 20 20 20 4 88.799 -1.495 0.017 -0.018 0.283 C3 C6 #8 H7 20 20 5 0 114.028 0.088 0.009 0.000 0.079 H7 C6 #8 C3 5 20 20 0 114.028 0.088 0.004 0.000 0.101 C5 C6 #8 H7 20 20 5 0 113.550 -0.390 0.017 -0.001 0.079 H7 C6 #8 C5 5 20 20 0 113.550 -0.390 0.004 0.000 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4102 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C6 #8 7 3 6 20 0.214 0.000 0.141 O1 C1 C6 O2 #3 7 3 20 6 -0.229 0.000 0.141 O2 C1 C6 O1 #2 6 3 20 7 0.190 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 O2 #3 C2 #4 C3 3 6 1 20 5 -17.323 0.305 0.000 -0.200 0.400 C1 O2 #3 C2 #4 H1 3 6 1 5 0 103.373 -0.030 0.572 0.000 -0.304 C1 O2 #3 C2 #4 H2 3 6 1 5 0 -139.483 -0.163 0.572 0.000 -0.304 C1 C6 #8 C3 #5 C2 3 20 20 1 5 -15.031 0.201 0.000 0.000 0.236 C1 C6 #8 C3 #5 C4 3 20 20 20 0 102.668 0.000 0.000 0.000 0.000 C1 C6 #8 C3 #5 H3 3 20 20 5 0 -141.324 0.060 0.000 0.000 0.083 C1 C6 #8 C5 #7 C4 3 20 20 20 0 -88.570 0.000 0.000 0.000 0.000 C1 C6 #8 C5 #7 C7 3 20 20 4 0 29.539 0.102 0.000 0.000 0.200 C1 C6 #8 C5 #7 H6 3 20 20 5 0 159.314 0.022 0.000 0.000 0.083 O1 C1 #1 O2 #3 C2 7 3 6 1 0 -172.951 0.079 0.682 7.184 -0.935 O1 C1 #1 C6 #8 C3 7 3 20 20 0 -174.344 0.000 0.000 0.000 0.000 O1 C1 #1 C6 #8 C5 7 3 20 20 0 -75.972 0.000 0.000 0.000 0.000 O1 C1 #1 C6 #8 H7 7 3 20 5 0 61.236 0.000 0.000 0.000 -0.131 O2 C1 #1 C6 #8 C3 6 3 20 20 0 5.897 -0.293 0.000 0.000 -0.300 O2 C1 #1 C6 #8 C5 6 3 20 20 0 104.269 -0.252 0.000 0.000 -0.300 O2 C1 #1 C6 #8 H7 6 3 20 5 0 -118.522 -0.300 0.000 0.000 -0.300 O2 C2 #4 C3 #5 C4 6 1 20 20 0 -74.680 0.049 0.000 0.000 0.350 O2 C2 #4 C3 #5 C6 6 1 20 20 5 19.637 0.265 0.000 0.000 0.350 O2 C2 #4 C3 #5 H3 6 1 20 5 0 145.642 0.215 0.000 0.000 0.350 C2 O2 #3 C1 #1 C6 1 6 3 20 5 6.823 0.051 0.000 3.600 0.000 C2 C3 #5 C4 #6 C5 1 20 20 20 0 121.851 0.079 -0.063 -0.064 0.140 C2 C3 #5 C4 #6 H4 1 20 20 5 0 -121.377 0.422 0.067 0.081 0.347 C2 C3 #5 C4 #6 H5 1 20 20 5 0 4.916 0.409 0.067 0.081 0.347 C2 C3 #5 C6 #8 C5 1 20 20 20 0 -136.990 0.076 -0.063 -0.064 0.140 C2 C3 #5 C6 #8 H7 1 20 20 5 0 107.656 0.409 0.067 0.081 0.347 C3 C4 #6 C5 #7 C6 20 20 20 20 4 -19.166 0.000 0.000 0.000 0.000 C3 C4 #6 C5 #7 C7 20 20 20 4 0 -138.925 0.155 0.000 0.000 0.200 C3 C4 #6 C5 #7 H6 20 20 20 5 0 92.652 0.148 -0.057 0.000 0.307 C3 C6 #8 C5 #7 C4 20 20 20 20 4 19.311 0.000 0.000 0.000 0.000 C3 C6 #8 C5 #7 C7 20 20 20 4 0 137.420 0.161 0.000 0.000 0.200 C3 C6 #8 C5 #7 H6 20 20 20 5 0 -92.805 0.149 -0.057 0.000 0.307 C4 C3 #5 C2 #4 H1 20 20 1 5 0 166.844 0.041 0.000 0.000 0.361 C4 C3 #5 C2 #4 H2 20 20 1 5 0 45.788 0.048 0.000 0.000 0.361 C4 C3 #5 C6 #8 C5 20 20 20 20 4 -19.291 0.000 0.000 0.000 0.000 C4 C3 #5 C6 #8 H7 20 20 20 5 0 -134.646 0.256 -0.057 0.000 0.307 C4 C5 #7 C6 #8 H7 20 20 20 5 0 135.105 0.253 -0.057 0.000 0.307 C5 C4 #6 C3 #5 C6 20 20 20 20 4 19.257 0.000 0.000 0.000 0.000 C5 C4 #6 C3 #5 H3 20 20 20 5 0 -97.838 0.190 -0.057 0.000 0.307 C5 C6 #8 C3 #5 H3 20 20 20 5 0 96.717 0.181 -0.057 0.000 0.307 C6 C3 #5 C2 #4 H1 20 20 1 5 0 -98.839 0.261 0.000 0.000 0.361 C6 C3 #5 C2 #4 H2 20 20 1 5 0 140.105 0.270 0.000 0.000 0.361 C6 C3 #5 C4 #6 H4 20 20 20 5 0 136.029 0.248 -0.057 0.000 0.307 C6 C3 #5 C4 #6 H5 20 20 20 5 0 -97.678 0.189 -0.057 0.000 0.307 C6 C5 #7 C4 #6 H4 20 20 20 5 0 -135.931 0.249 -0.057 0.000 0.307 C6 C5 #7 C4 #6 H5 20 20 20 5 0 97.034 0.184 -0.057 0.000 0.307 C7 C5 #7 C4 #6 H4 4 20 20 5 0 104.310 0.168 0.000 0.000 0.200 C7 C5 #7 C4 #6 H5 4 20 20 5 0 -22.725 0.137 0.000 0.000 0.200 C7 C5 #7 C6 #8 H7 4 20 20 5 0 -106.786 0.177 0.000 0.000 0.200 H1 C2 #4 C3 #5 H3 5 1 20 5 0 27.166 0.197 0.000 0.000 0.344 H2 C2 #4 C3 #5 H3 5 1 20 5 0 -93.890 0.207 0.000 0.000 0.344 H3 C3 #5 C4 #6 H4 5 20 20 5 0 18.934 0.328 0.000 0.000 0.424 H3 C3 #5 C4 #6 H5 5 20 20 5 0 145.227 0.264 0.000 0.000 0.424 H3 C3 #5 C6 #8 H7 5 20 20 5 0 -18.637 0.331 0.000 0.000 0.424 H4 C4 #6 C5 #7 H6 5 20 20 5 0 -24.113 0.276 0.000 0.000 0.424 H5 C4 #6 C5 #7 H6 5 20 20 5 0 -151.148 0.199 0.000 0.000 0.424 H6 C5 #7 C6 #8 H7 5 20 20 5 0 22.989 0.288 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 7.2615 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.993 4.285 15.516 -11.231 -26.279 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.469 -0.045 0.175 -0.220 -11.294 3.747 0.067 C3 #5 O1 #2 3.647 -0.065 0.094 -0.159 0.000 3.747 0.067 C4 #6 C1 #1 3.039 0.772 1.526 -0.754 0.000 3.961 0.068 C4 #6 O1 #2 4.055 -0.055 0.024 -0.079 0.000 3.747 0.067 C4 #6 O2 #3 3.171 0.142 0.561 -0.419 0.000 3.771 0.068 C5 #7 O1 #2 3.406 -0.029 0.219 -0.248 -7.435 3.747 0.067 C5 #7 O2 #3 3.458 -0.038 0.201 -0.239 -5.525 3.771 0.068 C5 #7 C2 #4 3.353 0.100 0.485 -0.386 3.709 3.938 0.068 C7 #9 C1 #1 3.075 0.960 1.790 -0.830 19.993 4.073 0.067 C7 #9 O1 #2 3.350 0.060 0.387 -0.326 -20.935 3.889 0.062 C7 #9 O2 #3 4.000 -0.062 0.047 -0.109 -13.261 3.909 0.064 C7 #9 C2 #4 4.309 -0.059 0.030 -0.089 8.023 4.053 0.067 C7 #9 C3 #5 3.412 0.137 0.547 -0.410 0.000 4.053 0.067 N1 #10 C1 #1 3.804 -0.067 0.108 -0.175 -32.015 3.938 0.070 N1 #10 O1 #2 3.766 -0.069 0.059 -0.128 27.631 3.717 0.070 N1 #10 C3 #5 4.508 -0.044 0.011 -0.055 0.000 3.914 0.070 N1 #10 C4 #6 3.552 -0.028 0.235 -0.263 0.000 3.914 0.070 N1 #10 C6 #8 3.602 -0.042 0.198 -0.240 -2.014 3.914 0.070 H1 #11 C1 #1 2.898 0.172 0.410 -0.238 0.000 3.633 0.027 H1 #11 C4 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028 H1 #11 C6 #8 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H2 #12 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H2 #12 C4 #6 2.814 0.242 0.518 -0.277 0.000 3.599 0.028 H2 #12 C6 #8 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H3 #13 C1 #1 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027 H3 #13 O2 #3 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H3 #13 C5 #7 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H3 #13 H1 #11 2.436 0.080 0.236 -0.156 0.000 2.970 0.022 H3 #13 H2 #12 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022 H4 #14 C2 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H4 #14 C6 #8 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H4 #14 C7 #9 3.202 0.038 0.181 -0.143 0.000 3.763 0.025 H4 #14 H3 #13 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H5 #15 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027 H5 #15 O2 #3 3.021 -0.015 0.117 -0.132 0.000 3.325 0.035 H5 #15 C2 #4 2.724 0.388 0.729 -0.341 0.000 3.599 0.028 H5 #15 C6 #8 2.753 0.335 0.653 -0.319 0.000 3.599 0.028 H5 #15 C7 #9 2.693 0.692 1.127 -0.435 0.000 3.763 0.025 H5 #15 N1 #10 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030 H5 #15 H2 #12 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H5 #15 H3 #13 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H6 #16 C1 #1 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027 H6 #16 C3 #5 2.682 0.476 0.853 -0.377 0.000 3.599 0.028 H6 #16 N1 #10 3.168 0.000 0.128 -0.128 0.000 3.563 0.030 H6 #16 H3 #13 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022 H6 #16 H4 #14 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H6 #16 H5 #15 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #17 O1 #2 2.877 0.013 0.183 -0.170 0.000 3.280 0.036 H7 #17 O2 #3 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035 H7 #17 C2 #4 3.064 0.041 0.201 -0.160 0.000 3.599 0.028 H7 #17 C4 #6 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H7 #17 C7 #9 3.226 0.029 0.166 -0.137 0.000 3.763 0.025 H7 #17 H3 #13 2.471 0.059 0.201 -0.142 0.000 2.970 0.022 H7 #17 H6 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COMWOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63 C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23 H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152 C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270 H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.060 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.05100 Bond Stretching 1.86589 Angle Bending 1.58326 Out-of-Plane Bending 0.00000 Stretch-Bend -0.79033 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 28.14646 vdW Attraction -14.53811 Net vdW 13.60836 Electrostatic 14.78383 RMS gradient = 1.85E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 39 63 0 1.370 1.364 0.006 0.016 6.301 N1 #1 C8 #8 39 63 0 1.375 1.364 0.011 0.054 6.301 N1 #1 H12 #12 39 23 0 1.011 1.012 -0.001 0.000 7.112 C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118 C2 #2 H13 #13 63 5 0 1.082 1.080 0.002 0.002 5.531 C3 #3 C9 #9 64 64 0 1.431 1.418 0.013 0.053 4.313 C3 #3 C10 #10 64 3 1 1.451 1.431 0.020 0.152 5.288 C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.247 5.573 C4 #4 C9 #9 37 64 0 1.411 1.379 0.032 0.421 6.161 C4 #4 H14 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.129 5.573 C5 #5 H15 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573 C6 #6 H16 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 C8 #8 37 63 0 1.400 1.372 0.028 0.333 6.095 C7 #7 H17 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C8 #8 C9 #9 63 64 0 1.396 1.377 0.019 0.181 7.118 C10 #10 O11 #11 3 7 0 1.227 1.222 0.005 0.026 12.950 C10 #10 H18 #18 3 5 0 1.103 1.101 0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 1.8659 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.247 109.599 0.648 0.011 1.152 C2 N1 #1 H12 63 39 23 0 125.406 127.770 -2.364 0.069 0.551 C8 N1 #1 H12 63 39 23 0 124.348 127.770 -3.422 0.145 0.551 N1 C2 #2 C3 39 63 64 0 108.245 107.255 0.990 0.017 0.813 N1 C2 #2 H13 39 63 5 0 120.325 121.127 -0.802 0.009 0.617 C3 C2 #2 H13 64 63 5 0 131.430 131.721 -0.291 0.001 0.577 C2 C3 #3 C9 63 64 64 0 106.930 108.239 -1.309 0.033 0.866 C2 C3 #3 C10 63 64 3 1 124.613 124.890 -0.277 0.001 0.828 C9 C3 #3 C10 64 64 3 1 128.457 128.286 0.171 0.000 0.774 C5 C4 #4 C9 37 37 64 0 119.643 112.567 7.076 0.441 0.423 C5 C4 #4 H14 37 37 5 0 120.078 120.571 -0.493 0.003 0.563 C9 C4 #4 H14 64 37 5 0 120.280 121.446 -1.166 0.016 0.523 C4 C5 #5 C6 37 37 37 0 120.606 119.977 0.629 0.006 0.669 C4 C5 #5 H15 37 37 5 0 119.450 120.571 -1.121 0.016 0.563 C6 C5 #5 H15 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C5 C6 #6 C7 37 37 37 0 120.991 119.977 1.014 0.015 0.669 C5 C6 #6 H16 37 37 5 0 119.522 120.571 -1.049 0.014 0.563 C7 C6 #6 H16 37 37 5 0 119.487 120.571 -1.084 0.015 0.563 C6 C7 #7 C8 37 37 63 0 117.648 111.243 6.405 0.411 0.478 C6 C7 #7 H17 37 37 5 0 120.717 120.571 0.146 0.000 0.563 C8 C7 #7 H17 63 37 5 0 121.635 121.238 0.397 0.002 0.702 N1 C8 #8 C7 39 63 37 0 130.028 132.046 -2.018 0.092 1.011 N1 C8 #8 C9 39 63 64 0 107.164 107.255 -0.091 0.000 0.813 C7 C8 #8 C9 37 63 64 0 122.809 122.881 -0.072 0.000 0.679 C3 C9 #9 C4 64 64 37 0 134.282 136.087 -1.805 0.062 0.854 C3 C9 #9 C8 64 64 63 0 107.415 108.239 -0.824 0.013 0.866 C4 C9 #9 C8 37 64 63 0 118.303 117.966 0.337 0.002 0.906 C3 C10 #10 O11 64 3 7 1 124.453 124.133 0.320 0.002 1.071 C3 C10 #10 H18 64 3 5 1 115.178 117.000 -1.822 0.042 0.566 O11 C10 #10 H18 7 3 5 0 120.369 123.439 -3.070 0.141 0.670 TOTAL ANGLE STRAIN ENERGY = 1.5833 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.247 0.648 0.006 0.005 0.469 C8 N1 #1 C2 63 39 63 0 110.247 0.648 0.011 0.008 0.469 C2 N1 #1 H12 63 39 23 0 125.406 -2.364 0.006 -0.015 0.422 H12 N1 #1 C2 23 39 63 0 125.406 -2.364 -0.001 -0.001 -0.131 C8 N1 #1 H12 63 39 23 0 124.348 -3.422 0.011 -0.040 0.422 H12 N1 #1 C8 23 39 63 0 124.348 -3.422 -0.001 -0.001 -0.131 N1 C2 #2 C3 39 63 64 0 108.245 0.990 0.006 0.006 0.422 C3 C2 #2 N1 64 63 39 0 108.245 0.990 0.006 0.006 0.409 N1 C2 #2 H13 39 63 5 0 120.325 -0.802 0.006 -0.008 0.654 H13 C2 #2 N1 5 63 39 0 120.325 -0.802 0.002 0.000 0.009 C3 C2 #2 H13 64 63 5 0 131.430 -0.291 0.006 -0.002 0.370 H13 C2 #2 C3 5 63 64 0 131.430 -0.291 0.002 0.000 0.055 C2 C3 #3 C9 63 64 64 0 106.930 -1.309 0.006 -0.004 0.206 C9 C3 #3 C2 64 64 63 0 106.930 -1.309 0.013 -0.001 0.030 C2 C3 #3 C10 63 64 3 1 124.613 -0.277 0.006 -0.001 0.300 C10 C3 #3 C2 3 64 63 1 124.613 -0.277 0.020 -0.004 0.300 C9 C3 #3 C10 64 64 3 1 128.457 0.171 0.013 0.002 0.300 C10 C3 #3 C9 3 64 64 1 128.457 0.171 0.020 0.003 0.300 C5 C4 #4 C9 37 37 64 0 119.643 7.076 0.025 -0.104 -0.229 C9 C4 #4 C5 64 37 37 0 119.643 7.076 0.032 -0.129 -0.229 C5 C4 #4 H14 37 37 5 0 120.078 -0.493 0.025 -0.008 0.250 H14 C4 #4 C5 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279 C9 C4 #4 H14 64 37 5 0 120.280 -1.166 0.032 -0.034 0.364 H14 C4 #4 C9 5 37 64 0 120.280 -1.166 0.003 -0.002 0.167 C4 C5 #5 C6 37 37 37 0 120.606 0.629 0.025 -0.017 -0.411 C6 C5 #5 C4 37 37 37 0 120.606 0.629 0.018 -0.012 -0.411 C4 C5 #5 H15 37 37 5 0 119.450 -1.121 0.025 -0.018 0.250 H15 C5 #5 C4 5 37 37 0 119.450 -1.121 0.003 -0.003 0.279 C6 C5 #5 H15 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250 H15 C5 #5 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279 C5 C6 #6 C7 37 37 37 0 120.991 1.014 0.018 -0.019 -0.411 C7 C6 #6 C5 37 37 37 0 120.991 1.014 0.024 -0.025 -0.411 C5 C6 #6 H16 37 37 5 0 119.522 -1.049 0.018 -0.012 0.250 H16 C6 #6 C5 5 37 37 0 119.522 -1.049 0.004 -0.003 0.279 C7 C6 #6 H16 37 37 5 0 119.487 -1.084 0.024 -0.016 0.250 H16 C6 #6 C7 5 37 37 0 119.487 -1.084 0.004 -0.003 0.279 C6 C7 #7 C8 37 37 63 0 117.648 6.405 0.024 -0.066 -0.173 C8 C7 #7 C6 63 37 37 0 117.648 6.405 0.028 -0.098 -0.215 C6 C7 #7 H17 37 37 5 0 120.717 0.146 0.024 0.002 0.250 H17 C7 #7 C6 5 37 37 0 120.717 0.146 0.001 0.000 0.279 C8 C7 #7 H17 63 37 5 0 121.635 0.397 0.028 0.012 0.434 H17 C7 #7 C8 5 37 63 0 121.635 0.397 0.001 0.000 0.216 N1 C8 #8 C7 39 63 37 0 130.028 -2.018 0.011 -0.029 0.523 C7 C8 #8 N1 37 63 39 0 130.028 -2.018 0.028 -0.026 0.178 N1 C8 #8 C9 39 63 64 0 107.164 -0.091 0.011 -0.001 0.422 C9 C8 #8 N1 64 63 39 0 107.164 -0.091 0.019 -0.002 0.409 C7 C8 #8 C9 37 63 64 0 122.809 -0.072 0.028 0.000 -0.045 C9 C8 #8 C7 64 63 37 0 122.809 -0.072 0.019 -0.002 0.497 C3 C9 #9 C4 64 64 37 0 134.282 -1.805 0.013 -0.023 0.377 C4 C9 #9 C3 37 64 64 0 134.282 -1.805 0.032 -0.040 0.277 C3 C9 #9 C8 64 64 63 0 107.415 -0.824 0.013 -0.001 0.030 C8 C9 #9 C3 63 64 64 0 107.415 -0.824 0.019 -0.008 0.206 C4 C9 #9 C8 37 64 63 0 118.303 0.337 0.032 0.002 0.059 C8 C9 #9 C4 63 64 37 0 118.303 0.337 0.019 0.005 0.299 C3 C10 #10 O11 64 3 7 2 124.453 0.320 0.020 0.005 0.300 O11 C10 #10 C3 7 3 64 2 124.453 0.320 0.005 0.001 0.300 C3 C10 #10 H18 64 3 5 2 115.178 -1.822 0.020 -0.028 0.300 H18 C10 #10 C3 5 3 64 2 115.178 -1.822 0.002 -0.001 0.100 O11 C10 #10 H18 7 3 5 0 120.369 -3.070 0.005 -0.033 0.805 H18 C10 #10 O11 5 3 7 0 120.369 -3.070 0.002 -0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7903 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 H12 #12 63 39 63 23 0.000 0.000 -0.014 C2 N1 H12 C8 #8 63 39 23 63 0.000 0.000 -0.014 C8 N1 H12 C2 #2 63 39 23 63 0.000 0.000 -0.014 N1 C2 C3 H13 #13 39 63 64 5 0.000 0.000 0.019 N1 C2 H13 C3 #3 39 63 5 64 0.000 0.000 0.019 C3 C2 H13 N1 #1 64 63 5 39 0.000 0.000 0.019 C2 C3 C9 C10 #10 63 64 64 3 0.000 0.000 0.040 C2 C3 C10 C9 #9 63 64 3 64 0.000 0.000 0.040 C9 C3 C10 C2 #2 64 64 3 63 0.000 0.000 0.040 C5 C4 C9 H14 #14 37 37 64 5 0.000 0.000 0.012 C5 C4 H14 C9 #9 37 37 5 64 0.000 0.000 0.012 C9 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012 C4 C5 C6 H15 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H15 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H16 #16 37 37 37 5 0.000 0.000 0.015 C5 C6 H16 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H16 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H17 #17 37 37 63 5 0.000 0.000 0.008 C6 C7 H17 C8 #8 37 37 5 63 0.000 0.000 0.008 C8 C7 H17 C6 #6 63 37 5 37 0.000 0.000 0.008 N1 C8 C7 C9 #9 39 63 37 64 0.000 0.000 0.010 N1 C8 C9 C7 #7 39 63 64 37 0.000 0.000 0.010 C7 C8 C9 N1 #1 37 63 64 39 0.000 0.000 0.010 C3 C9 C4 C8 #8 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #4 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #3 37 64 63 64 0.000 0.000 -0.011 C3 C10 O11 H18 #18 64 3 7 5 0.000 0.000 0.113 C3 C10 H18 O11 #11 64 3 5 7 0.000 0.000 0.113 O11 C10 H18 C3 #3 7 3 5 64 0.000 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C9 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 C10 39 63 64 3 0 -179.998 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 C6 39 63 37 37 0 -179.998 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 H17 39 63 37 5 0 0.000 0.000 0.000 7.000 0.000 N1 C8 #8 C9 #9 C3 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C8 #8 C9 #9 C4 39 63 64 37 0 179.997 0.000 0.000 7.000 0.000 C2 N1 #1 C8 #8 C7 63 39 63 37 0 -179.999 0.000 0.000 4.000 0.000 C2 N1 #1 C8 #8 C9 63 39 63 64 0 0.001 0.000 0.000 4.000 0.000 C2 C3 #3 C9 #9 C4 63 64 64 37 0 -179.998 0.000 0.000 7.000 0.000 C2 C3 #3 C9 #9 C8 63 64 64 63 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #3 C10 #10 O11 63 64 3 7 1 179.998 0.000 0.000 2.500 0.000 C2 C3 #3 C10 #10 H18 63 64 3 5 1 -0.003 0.000 0.000 2.500 0.000 C3 C2 #2 N1 #1 C8 64 63 39 63 0 -0.001 0.000 0.000 4.000 0.000 C3 C2 #2 N1 #1 H12 64 63 39 23 0 -179.994 0.000 0.000 4.000 0.000 C3 C9 #9 C4 #4 C5 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000 C3 C9 #9 C4 #4 H14 64 64 37 5 0 -0.005 0.000 0.000 7.000 0.000 C3 C9 #9 C8 #8 C7 64 64 63 37 0 180.000 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H16 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C4 C9 #9 C3 #3 C10 37 64 64 3 0 0.001 0.000 0.000 7.000 0.000 C4 C9 #9 C8 #8 C7 37 64 63 37 0 -0.002 0.000 0.000 7.000 0.000 C5 C4 #4 C9 #9 C8 37 37 64 63 0 0.004 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 63 0 -0.003 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H17 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 C9 37 37 37 64 0 -0.005 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H14 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 63 64 0 0.002 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H15 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C7 C8 #8 N1 #1 H12 37 63 39 23 0 -0.006 0.000 0.000 4.000 0.000 C8 N1 #1 C2 #2 H13 63 39 63 5 0 179.998 0.000 0.000 4.000 0.000 C8 C7 #7 C6 #6 H16 63 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C8 C9 #9 C3 #3 C10 63 64 64 3 0 179.999 0.000 0.000 7.000 0.000 C8 C9 #9 C4 #4 H14 63 64 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C3 #3 C2 #2 H13 64 64 63 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C3 #3 C10 #10 O11 64 64 3 7 1 0.000 0.000 0.000 2.500 0.000 C9 C3 #3 C10 #10 H18 64 64 3 5 1 179.999 0.000 0.000 2.500 0.000 C9 C4 #4 C5 #5 H15 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C8 #8 N1 #1 H12 64 63 39 23 0 179.995 0.000 0.000 4.000 0.000 C9 C8 #8 C7 #7 H17 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000 C10 C3 #3 C2 #2 H13 3 64 63 5 0 0.003 0.000 0.000 7.000 0.000 H12 N1 #1 C2 #2 H13 23 39 63 5 0 0.005 0.000 0.000 4.000 0.000 H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H15 C5 #5 C6 #6 H16 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H16 C6 #6 C7 #7 H17 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.392 13.608 28.146 -14.538 14.784 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 3.555 0.048 0.394 -0.346 -0.344 4.095 0.069 C4 #4 C2 #2 3.659 0.035 0.364 -0.329 3.037 4.193 0.068 C5 #5 N1 #1 4.122 -0.069 0.063 -0.132 -0.396 4.095 0.069 C5 #5 C2 #2 4.619 -0.053 0.019 -0.072 3.218 4.193 0.068 C5 #5 C3 #3 3.827 -0.033 0.213 -0.246 0.829 4.193 0.068 C6 #6 N1 #1 3.722 -0.029 0.227 -0.257 -0.329 4.095 0.069 C6 #6 C2 #2 4.601 -0.053 0.020 -0.074 3.230 4.193 0.068 C6 #6 C3 #3 4.209 -0.068 0.065 -0.132 1.006 4.193 0.068 C7 #7 C2 #2 3.622 0.060 0.411 -0.352 3.068 4.193 0.068 C7 #7 C3 #3 3.625 0.058 0.408 -0.350 0.874 4.193 0.068 C7 #7 C4 #4 2.825 3.569 5.301 -1.732 1.949 4.193 0.068 C8 #8 C5 #5 2.765 4.389 6.372 -1.982 2.012 4.193 0.068 C9 #9 C6 #6 2.806 3.806 5.610 -1.805 0.000 4.193 0.068 C10 #10 N1 #1 3.630 -0.033 0.224 -0.256 1.339 3.984 0.070 C10 #10 C4 #4 3.321 0.311 0.832 -0.522 -6.604 4.095 0.067 C10 #10 C5 #5 4.698 -0.043 0.011 -0.054 -6.253 4.095 0.067 C10 #10 C8 #8 3.697 -0.021 0.240 -0.261 -6.006 4.095 0.067 O11 #11 C2 #2 3.636 -0.043 0.155 -0.198 11.617 3.916 0.061 O11 #11 C4 #4 3.231 0.200 0.625 -0.424 8.653 3.916 0.061 O11 #11 C8 #8 4.357 -0.045 0.015 -0.060 6.512 3.916 0.061 O11 #11 C9 #9 3.038 0.592 1.223 -0.631 0.000 3.916 0.061 H12 #12 C3 #3 3.206 -0.026 0.067 -0.092 -1.776 3.403 0.031 H12 #12 C7 #7 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031 H12 #12 C9 #9 3.203 -0.026 0.067 -0.093 0.000 3.403 0.031 H13 #13 C8 #8 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025 H13 #13 C9 #9 3.329 0.008 0.123 -0.115 0.000 3.793 0.025 H13 #13 C10 #10 2.949 0.126 0.339 -0.213 7.425 3.633 0.027 H13 #13 H12 #12 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021 H14 #14 C3 #3 2.960 0.219 0.464 -0.246 -1.068 3.793 0.025 H14 #14 C6 #6 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H14 #14 C7 #7 3.912 -0.024 0.017 -0.040 -1.886 3.793 0.025 H14 #14 C8 #8 3.402 -0.005 0.095 -0.100 -1.641 3.793 0.025 H14 #14 C10 #10 3.166 0.016 0.150 -0.134 9.230 3.633 0.027 H14 #14 O11 #11 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036 H15 #15 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #15 C8 #8 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025 H15 #15 C9 #9 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025 H15 #15 H14 #14 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H16 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H16 #16 C8 #8 3.385 -0.002 0.101 -0.103 -1.649 3.793 0.025 H16 #16 C9 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025 H16 #16 H15 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H17 #17 N1 #1 2.857 0.225 0.494 -0.270 0.427 3.633 0.028 H17 #17 C4 #4 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H17 #17 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H17 #17 C9 #9 3.439 -0.010 0.083 -0.093 0.000 3.793 0.025 H17 #17 H12 #12 2.807 -0.021 0.020 -0.041 4.707 2.792 0.021 H17 #17 H16 #16 2.488 0.050 0.187 -0.137 2.208 2.970 0.022 H18 #18 C2 #2 2.710 0.692 1.123 -0.431 -1.633 3.793 0.025 H18 #18 C9 #9 3.520 -0.017 0.063 -0.080 0.000 3.793 0.025 H18 #18 H13 #13 2.720 -0.012 0.065 -0.077 1.079 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COMWUW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1 C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5 H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5 H25 #25 5 H26 #26 5 H27 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC H25 #25 HC H26 #26 HC H27 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270 C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000 C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.74581 Bond Stretching 2.29064 Angle Bending 3.14792 Out-of-Plane Bending 0.00423 Stretch-Bend -0.45771 Bond Torsion Rotatable Bonds 0.00477 Ring Bonds 0.02117 Total Torsion 0.02593 Nonbonded vdW Repulsion 44.86326 vdW Attraction -24.48020 Net vdW 20.38305 Electrostatic -1.64824 RMS gradient = 2.06E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #3 39 63 0 1.369 1.364 0.005 0.009 6.301 N1 #1 C8 #9 39 63 0 1.375 1.364 0.011 0.049 6.301 N1 #1 H14 #14 39 23 0 1.010 1.012 -0.002 0.002 7.112 N11 #2 C10 #11 8 1 0 1.473 1.451 0.022 0.166 5.084 N11 #2 C12 #12 8 1 0 1.463 1.451 0.012 0.052 5.084 N11 #2 C13 #13 8 1 0 1.465 1.451 0.014 0.066 5.084 C2 #3 C3 #4 63 64 0 1.384 1.377 0.007 0.024 7.118 C2 #3 H15 #15 63 5 0 1.082 1.080 0.002 0.001 5.531 C3 #4 C9 #10 64 64 0 1.435 1.418 0.017 0.082 4.313 C3 #4 C10 #11 64 1 0 1.500 1.469 0.031 0.289 4.518 C4 #5 C5 #6 37 37 0 1.399 1.374 0.025 0.247 5.573 C4 #5 C9 #10 37 64 0 1.410 1.379 0.031 0.407 6.161 C4 #5 H16 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #6 C6 #7 37 37 0 1.393 1.374 0.019 0.134 5.573 C5 #6 H17 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #7 C7 #8 37 37 0 1.398 1.374 0.024 0.222 5.573 C6 #7 H18 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #8 C8 #9 37 63 0 1.400 1.372 0.028 0.332 6.095 C7 #8 H19 #19 37 5 0 1.085 1.084 0.001 0.000 5.306 C8 #9 C9 #10 63 64 0 1.395 1.377 0.018 0.162 7.118 C10 #11 H20 #20 1 5 0 1.098 1.093 0.005 0.009 4.766 C10 #11 H21 #21 1 5 0 1.098 1.093 0.005 0.009 4.766 C12 #12 H25 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #12 H26 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #12 H27 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #13 H22 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H23 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #13 H24 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.2906 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.341 109.599 0.742 0.014 1.152 C2 N1 #1 H14 63 39 23 0 125.273 127.770 -2.497 0.077 0.551 C8 N1 #1 H14 63 39 23 0 124.385 127.770 -3.385 0.142 0.551 C10 N11 #2 C12 1 8 1 0 109.809 107.018 2.791 0.182 1.090 C10 N11 #2 C13 1 8 1 0 111.770 107.018 4.752 0.522 1.090 C12 N11 #2 C13 1 8 1 0 109.824 107.018 2.806 0.184 1.090 N1 C2 #3 C3 39 63 64 0 108.422 107.255 1.167 0.024 0.813 N1 C2 #3 H15 39 63 5 0 120.579 121.127 -0.548 0.004 0.617 C3 C2 #3 H15 64 63 5 0 130.999 131.721 -0.722 0.007 0.577 C2 C3 #4 C9 63 64 64 0 106.576 108.239 -1.663 0.053 0.866 C2 C3 #4 C10 63 64 1 0 126.427 128.041 -1.614 0.045 0.776 C9 C3 #4 C10 64 64 1 0 126.982 128.061 -1.079 0.020 0.766 C5 C4 #5 C9 37 37 64 0 119.608 112.567 7.041 0.437 0.423 C5 C4 #5 H16 37 37 5 0 120.303 120.571 -0.268 0.001 0.563 C9 C4 #5 H16 64 37 5 0 120.085 121.446 -1.361 0.021 0.523 C4 C5 #6 C6 37 37 37 0 120.589 119.977 0.612 0.005 0.669 C4 C5 #6 H17 37 37 5 0 119.477 120.571 -1.094 0.015 0.563 C6 C5 #6 H17 37 37 5 0 119.933 120.571 -0.638 0.005 0.563 C5 C6 #7 C7 37 37 37 0 120.998 119.977 1.021 0.015 0.669 C5 C6 #7 H18 37 37 5 0 119.546 120.571 -1.025 0.013 0.563 C7 C6 #7 H18 37 37 5 0 119.455 120.571 -1.116 0.015 0.563 C6 C7 #8 C8 37 37 63 0 117.620 111.243 6.377 0.407 0.478 C6 C7 #8 H19 37 37 5 0 120.804 120.571 0.233 0.001 0.563 C8 C7 #8 H19 63 37 5 0 121.576 121.238 0.338 0.002 0.702 N1 C8 #9 C7 39 63 37 0 130.162 132.046 -1.884 0.080 1.011 N1 C8 #9 C9 39 63 64 0 107.038 107.255 -0.217 0.001 0.813 C7 C8 #9 C9 37 63 64 0 122.800 122.881 -0.081 0.000 0.679 C3 C9 #10 C4 64 64 37 0 133.997 136.087 -2.090 0.083 0.854 C3 C9 #10 C8 64 64 63 0 107.620 108.239 -0.619 0.007 0.866 C4 C9 #10 C8 37 64 63 0 118.383 117.966 0.417 0.003 0.906 N11 C10 #11 C3 8 1 64 0 111.237 108.127 3.110 0.240 1.156 N11 C10 #11 H20 8 1 5 0 109.870 110.297 -0.427 0.003 0.653 N11 C10 #11 H21 8 1 5 0 111.138 110.297 0.841 0.010 0.653 C3 C10 #11 H20 64 1 5 0 107.138 110.457 -3.319 0.154 0.622 C3 C10 #11 H21 64 1 5 0 110.542 110.457 0.085 0.000 0.622 H20 C10 #11 H21 5 1 5 0 106.734 108.836 -2.102 0.051 0.516 N11 C12 #12 H25 8 1 5 0 110.624 110.297 0.327 0.002 0.653 N11 C12 #12 H26 8 1 5 0 110.634 110.297 0.337 0.002 0.653 N11 C12 #12 H27 8 1 5 0 112.218 110.297 1.921 0.052 0.653 H25 C12 #12 H26 5 1 5 0 106.423 108.836 -2.413 0.067 0.516 H25 C12 #12 H27 5 1 5 0 108.355 108.836 -0.481 0.003 0.516 H26 C12 #12 H27 5 1 5 0 108.378 108.836 -0.458 0.002 0.516 N11 C13 #13 H22 8 1 5 0 111.537 110.297 1.240 0.022 0.653 N11 C13 #13 H23 8 1 5 0 110.392 110.297 0.095 0.000 0.653 N11 C13 #13 H24 8 1 5 0 112.166 110.297 1.869 0.049 0.653 H22 C13 #13 H23 5 1 5 0 105.906 108.836 -2.930 0.099 0.516 H22 C13 #13 H24 5 1 5 0 108.487 108.836 -0.349 0.001 0.516 H23 C13 #13 H24 5 1 5 0 108.096 108.836 -0.740 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 3.1479 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.341 0.742 0.005 0.004 0.469 C8 N1 #1 C2 63 39 63 0 110.341 0.742 0.011 0.009 0.469 C2 N1 #1 H14 63 39 23 0 125.273 -2.497 0.005 -0.012 0.422 H14 N1 #1 C2 23 39 63 0 125.273 -2.497 -0.002 -0.002 -0.131 C8 N1 #1 H14 63 39 23 0 124.385 -3.385 0.011 -0.038 0.422 H14 N1 #1 C8 23 39 63 0 124.385 -3.385 -0.002 -0.002 -0.131 C10 N11 #2 C12 1 8 1 0 109.809 2.791 0.022 0.048 0.312 C12 N11 #2 C10 1 8 1 0 109.809 2.791 0.012 0.026 0.312 C10 N11 #2 C13 1 8 1 0 111.770 4.752 0.022 0.081 0.312 C13 N11 #2 C10 1 8 1 0 111.770 4.752 0.014 0.051 0.312 C12 N11 #2 C13 1 8 1 0 109.824 2.806 0.012 0.027 0.312 C13 N11 #2 C12 1 8 1 0 109.824 2.806 0.014 0.030 0.312 N1 C2 #3 C3 39 63 64 0 108.422 1.167 0.005 0.006 0.422 C3 C2 #3 N1 64 63 39 0 108.422 1.167 0.007 0.008 0.409 N1 C2 #3 H15 39 63 5 0 120.579 -0.548 0.005 -0.004 0.654 H15 C2 #3 N1 5 63 39 0 120.579 -0.548 0.002 0.000 0.009 C3 C2 #3 H15 64 63 5 0 130.999 -0.722 0.007 -0.005 0.370 H15 C2 #3 C3 5 63 64 0 130.999 -0.722 0.002 0.000 0.055 C2 C3 #4 C9 63 64 64 0 106.576 -1.663 0.007 -0.006 0.206 C9 C3 #4 C2 64 64 63 0 106.576 -1.663 0.017 -0.002 0.030 C2 C3 #4 C10 63 64 1 0 126.427 -1.614 0.007 -0.008 0.300 C10 C3 #4 C2 1 64 63 0 126.427 -1.614 0.031 -0.037 0.300 C9 C3 #4 C10 64 64 1 0 126.982 -1.079 0.017 -0.013 0.300 C10 C3 #4 C9 1 64 64 0 126.982 -1.079 0.031 -0.025 0.300 C5 C4 #5 C9 37 37 64 0 119.608 7.041 0.025 -0.103 -0.229 C9 C4 #5 C5 64 37 37 0 119.608 7.041 0.031 -0.127 -0.229 C5 C4 #5 H16 37 37 5 0 120.303 -0.268 0.025 -0.004 0.250 H16 C4 #5 C5 5 37 37 0 120.303 -0.268 0.002 0.000 0.279 C9 C4 #5 H16 64 37 5 0 120.085 -1.361 0.031 -0.039 0.364 H16 C4 #5 C9 5 37 64 0 120.085 -1.361 0.002 -0.001 0.167 C4 C5 #6 C6 37 37 37 0 120.589 0.612 0.025 -0.016 -0.411 C6 C5 #6 C4 37 37 37 0 120.589 0.612 0.019 -0.012 -0.411 C4 C5 #6 H17 37 37 5 0 119.477 -1.094 0.025 -0.017 0.250 H17 C5 #6 C4 5 37 37 0 119.477 -1.094 0.003 -0.002 0.279 C6 C5 #6 H17 37 37 5 0 119.933 -0.638 0.019 -0.007 0.250 H17 C5 #6 C6 5 37 37 0 119.933 -0.638 0.003 -0.001 0.279 C5 C6 #7 C7 37 37 37 0 120.998 1.021 0.019 -0.020 -0.411 C7 C6 #7 C5 37 37 37 0 120.998 1.021 0.024 -0.025 -0.411 C5 C6 #7 H18 37 37 5 0 119.546 -1.025 0.019 -0.012 0.250 H18 C6 #7 C5 5 37 37 0 119.546 -1.025 0.003 -0.002 0.279 C7 C6 #7 H18 37 37 5 0 119.455 -1.116 0.024 -0.017 0.250 H18 C6 #7 C7 5 37 37 0 119.455 -1.116 0.003 -0.003 0.279 C6 C7 #8 C8 37 37 63 0 117.620 6.377 0.024 -0.067 -0.173 C8 C7 #8 C6 63 37 37 0 117.620 6.377 0.028 -0.098 -0.215 C6 C7 #8 H19 37 37 5 0 120.804 0.233 0.024 0.004 0.250 H19 C7 #8 C6 5 37 37 0 120.804 0.233 0.001 0.000 0.279 C8 C7 #8 H19 63 37 5 0 121.576 0.338 0.028 0.010 0.434 H19 C7 #8 C8 5 37 63 0 121.576 0.338 0.001 0.000 0.216 N1 C8 #9 C7 39 63 37 0 130.162 -1.884 0.011 -0.026 0.523 C7 C8 #9 N1 37 63 39 0 130.162 -1.884 0.028 -0.024 0.178 N1 C8 #9 C9 39 63 64 0 107.038 -0.217 0.011 -0.002 0.422 C9 C8 #9 N1 64 63 39 0 107.038 -0.217 0.018 -0.004 0.409 C7 C8 #9 C9 37 63 64 0 122.800 -0.081 0.028 0.000 -0.045 C9 C8 #9 C7 64 63 37 0 122.800 -0.081 0.018 -0.002 0.497 C3 C9 #10 C4 64 64 37 0 133.997 -2.090 0.017 -0.033 0.377 C4 C9 #10 C3 37 64 64 0 133.997 -2.090 0.031 -0.045 0.277 C3 C9 #10 C8 64 64 63 0 107.620 -0.619 0.017 -0.001 0.030 C8 C9 #10 C3 63 64 64 0 107.620 -0.619 0.018 -0.006 0.206 C4 C9 #10 C8 37 64 63 0 118.383 0.417 0.031 0.002 0.059 C8 C9 #10 C4 63 64 37 0 118.383 0.417 0.018 0.006 0.299 N11 C10 #11 C3 8 1 64 0 111.237 3.110 0.022 0.051 0.300 C3 C10 #11 N11 64 1 8 0 111.237 3.110 0.031 0.072 0.300 N11 C10 #11 H20 8 1 5 0 109.870 -0.427 0.022 -0.008 0.358 H20 C10 #11 N11 5 1 8 0 109.870 -0.427 0.005 0.000 0.027 N11 C10 #11 H21 8 1 5 0 111.138 0.841 0.022 0.016 0.358 H21 C10 #11 N11 5 1 8 0 111.138 0.841 0.005 0.000 0.027 C3 C10 #11 H20 64 1 5 0 107.138 -3.319 0.031 -0.077 0.300 H20 C10 #11 C3 5 1 64 0 107.138 -3.319 0.005 -0.004 0.100 C3 C10 #11 H21 64 1 5 0 110.542 0.085 0.031 0.002 0.300 H21 C10 #11 C3 5 1 64 0 110.542 0.085 0.005 0.000 0.100 H20 C10 #11 H21 5 1 5 0 106.734 -2.102 0.005 -0.003 0.115 H21 C10 #11 H20 5 1 5 0 106.734 -2.102 0.005 -0.003 0.115 N11 C12 #12 H25 8 1 5 0 110.624 0.327 0.012 0.004 0.358 H25 C12 #12 N11 5 1 8 0 110.624 0.327 0.003 0.000 0.027 N11 C12 #12 H26 8 1 5 0 110.634 0.337 0.012 0.004 0.358 H26 C12 #12 N11 5 1 8 0 110.634 0.337 0.003 0.000 0.027 N11 C12 #12 H27 8 1 5 0 112.218 1.921 0.012 0.021 0.358 H27 C12 #12 N11 5 1 8 0 112.218 1.921 0.003 0.000 0.027 H25 C12 #12 H26 5 1 5 0 106.423 -2.413 0.003 -0.002 0.115 H26 C12 #12 H25 5 1 5 0 106.423 -2.413 0.003 -0.002 0.115 H25 C12 #12 H27 5 1 5 0 108.355 -0.481 0.003 0.000 0.115 H27 C12 #12 H25 5 1 5 0 108.355 -0.481 0.003 0.000 0.115 H26 C12 #12 H27 5 1 5 0 108.378 -0.458 0.003 0.000 0.115 H27 C12 #12 H26 5 1 5 0 108.378 -0.458 0.003 0.000 0.115 N11 C13 #13 H22 8 1 5 0 111.537 1.240 0.014 0.015 0.358 H22 C13 #13 N11 5 1 8 0 111.537 1.240 0.002 0.000 0.027 N11 C13 #13 H23 8 1 5 0 110.392 0.095 0.014 0.001 0.358 H23 C13 #13 N11 5 1 8 0 110.392 0.095 0.003 0.000 0.027 N11 C13 #13 H24 8 1 5 0 112.166 1.869 0.014 0.023 0.358 H24 C13 #13 N11 5 1 8 0 112.166 1.869 0.003 0.000 0.027 H22 C13 #13 H23 5 1 5 0 105.906 -2.930 0.002 -0.002 0.115 H23 C13 #13 H22 5 1 5 0 105.906 -2.930 0.003 -0.003 0.115 H22 C13 #13 H24 5 1 5 0 108.487 -0.349 0.002 0.000 0.115 H24 C13 #13 H22 5 1 5 0 108.487 -0.349 0.003 0.000 0.115 H23 C13 #13 H24 5 1 5 0 108.096 -0.740 0.003 -0.001 0.115 H24 C13 #13 H23 5 1 5 0 108.096 -0.740 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4577 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 H14 #14 63 39 63 23 -0.259 0.000 -0.014 C2 N1 H14 C8 #9 63 39 23 63 0.298 0.000 -0.014 C8 N1 H14 C2 #3 63 39 23 63 -0.295 0.000 -0.014 C10 N11 C12 C13 #13 1 8 1 1 51.847 0.000 0.000 C10 N11 C13 C12 #12 1 8 1 1 -52.811 0.000 0.000 C12 N11 C13 C10 #11 1 8 1 1 51.854 0.000 0.000 N1 C2 C3 H15 #15 39 63 64 5 0.000 0.000 0.019 N1 C2 H15 C3 #4 39 63 5 64 0.000 0.000 0.019 C3 C2 H15 N1 #1 64 63 5 39 -0.061 0.000 0.019 C2 C3 C9 C10 #11 63 64 64 1 1.077 0.001 0.040 C2 C3 C10 C9 #10 63 64 1 64 -1.283 0.001 0.040 C9 C3 C10 C2 #3 64 64 1 63 1.292 0.001 0.040 C5 C4 C9 H16 #16 37 37 64 5 0.589 0.000 0.012 C5 C4 H16 C9 #10 37 37 5 64 -0.593 0.000 0.012 C9 C4 H16 C5 #6 64 37 5 37 0.592 0.000 0.012 C4 C5 C6 H17 #17 37 37 37 5 -0.228 0.000 0.015 C4 C5 H17 C6 #7 37 37 5 37 0.225 0.000 0.015 C6 C5 H17 C4 #5 37 37 5 37 -0.226 0.000 0.015 C5 C6 C7 H18 #18 37 37 37 5 -0.203 0.000 0.015 C5 C6 H18 C7 #8 37 37 5 37 0.200 0.000 0.015 C7 C6 H18 C5 #6 37 37 5 37 -0.200 0.000 0.015 C6 C7 C8 H19 #19 37 37 63 5 -0.098 0.000 0.008 C6 C7 H19 C8 #9 37 37 5 63 0.101 0.000 0.008 C8 C7 H19 C6 #7 63 37 5 37 -0.102 0.000 0.008 N1 C8 C7 C9 #10 39 63 37 64 -0.107 0.000 0.010 N1 C8 C9 C7 #8 39 63 64 37 0.086 0.000 0.010 C7 C8 C9 N1 #1 37 63 64 39 -0.097 0.000 0.010 C3 C9 C4 C8 #9 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #5 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #4 37 64 63 64 0.000 0.000 -0.011 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 C3 #4 C9 39 63 64 64 0 -0.306 0.000 0.000 7.000 0.000 N1 C2 #3 C3 #4 C10 39 63 64 1 0 -178.967 0.002 0.000 7.000 0.000 N1 C8 #9 C7 #8 C6 39 63 37 37 0 179.783 0.000 0.000 7.000 0.000 N1 C8 #9 C7 #8 H19 39 63 37 5 0 -0.102 0.000 0.000 7.000 0.000 N1 C8 #9 C9 #10 C3 39 63 64 64 0 0.317 0.000 0.000 7.000 0.000 N1 C8 #9 C9 #10 C4 39 63 64 37 0 -179.643 0.000 0.000 7.000 0.000 N11 C10 #11 C3 #4 C2 8 1 64 63 0 -114.729 0.000 0.000 0.000 0.000 N11 C10 #11 C3 #4 C9 8 1 64 64 0 66.877 0.000 0.000 0.000 0.000 C2 N1 #1 C8 #9 C7 63 39 63 37 0 179.592 0.000 0.000 4.000 0.000 C2 N1 #1 C8 #9 C9 63 39 63 64 0 -0.520 0.000 0.000 4.000 0.000 C2 C3 #4 C9 #10 C4 63 64 64 37 0 179.941 0.000 0.000 7.000 0.000 C2 C3 #4 C9 #10 C8 63 64 64 63 0 -0.009 0.000 0.000 7.000 0.000 C2 C3 #4 C10 #11 H20 63 64 1 5 0 125.176 0.000 0.000 0.000 0.000 C2 C3 #4 C10 #11 H21 63 64 1 5 0 9.243 0.000 0.000 0.000 0.000 C3 C2 #3 N1 #1 C8 64 63 39 63 0 0.522 0.000 0.000 4.000 0.000 C3 C2 #3 N1 #1 H14 64 63 39 23 0 -179.796 0.000 0.000 4.000 0.000 C3 C9 #10 C4 #5 C5 64 64 37 37 0 179.832 0.000 0.000 7.000 0.000 C3 C9 #10 C4 #5 H16 64 64 37 5 0 -0.849 0.002 0.000 7.000 0.000 C3 C9 #10 C8 #9 C7 64 64 63 37 0 -179.785 0.000 0.000 7.000 0.000 C3 C10 #11 N11 #2 C12 64 1 8 1 0 -169.047 0.029 0.000 -0.300 0.500 C3 C10 #11 N11 #2 C13 64 1 8 1 0 68.813 -0.235 0.000 -0.300 0.500 C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H18 37 37 37 5 0 179.905 0.000 0.000 7.000 0.000 C4 C9 #10 C3 #4 C10 37 64 64 1 0 -1.407 0.004 0.000 7.000 0.000 C4 C9 #10 C8 #9 C7 37 64 63 37 0 0.256 0.000 0.000 7.000 0.000 C5 C4 #5 C9 #10 C8 37 37 64 63 0 -0.222 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 63 0 -0.110 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H19 37 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 C9 37 37 37 64 0 0.033 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H16 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000 C6 C7 #8 C8 #9 C9 37 37 63 64 0 -0.090 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H17 37 37 37 5 0 -179.599 0.000 0.000 7.000 0.000 C7 C8 #9 N1 #1 H14 37 63 39 23 0 -0.094 0.000 0.000 4.000 0.000 C8 N1 #1 C2 #3 H15 63 39 63 5 0 -179.534 0.000 0.000 4.000 0.000 C8 C7 #8 C6 #7 H18 63 37 37 5 0 -179.877 0.000 0.000 7.000 0.000 C8 C9 #10 C3 #4 C10 63 64 64 1 0 178.643 0.004 0.000 7.000 0.000 C8 C9 #10 C4 #5 H16 63 64 37 5 0 179.097 0.002 0.000 7.000 0.000 C9 C3 #4 C2 #3 H15 64 64 63 5 0 179.758 0.000 0.000 7.000 0.000 C9 C3 #4 C10 #11 H20 64 64 1 5 0 -53.218 0.000 0.000 0.000 0.000 C9 C3 #4 C10 #11 H21 64 64 1 5 0 -169.151 0.000 0.000 0.000 0.000 C9 C4 #5 C5 #6 H17 64 37 37 5 0 179.771 0.000 0.000 7.000 0.000 C9 C8 #9 N1 #1 H14 64 63 39 23 0 179.794 0.000 0.000 4.000 0.000 C9 C8 #9 C7 #8 H19 64 63 37 5 0 -179.975 0.000 0.000 7.000 0.000 C10 N11 #2 C12 #12 H25 1 8 1 5 0 177.647 0.002 0.393 -0.385 0.562 C10 N11 #2 C12 #12 H26 1 8 1 5 0 59.969 0.006 0.393 -0.385 0.562 C10 N11 #2 C12 #12 H27 1 8 1 5 0 -61.210 -0.004 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H22 1 8 1 5 0 -63.721 -0.021 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H23 1 8 1 5 0 178.824 0.000 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H24 1 8 1 5 0 58.209 0.023 0.393 -0.385 0.562 C10 C3 #4 C2 #3 H15 1 64 63 5 0 1.097 0.003 0.000 7.000 0.000 C12 N11 #2 C10 #11 H20 1 8 1 5 0 -50.583 0.125 0.393 -0.385 0.562 C12 N11 #2 C10 #11 H21 1 8 1 5 0 67.320 -0.035 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H22 1 8 1 5 0 174.147 0.010 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H23 1 8 1 5 0 56.693 0.040 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H24 1 8 1 5 0 -63.923 -0.022 0.393 -0.385 0.562 C13 N11 #2 C10 #11 H20 1 8 1 5 0 -172.723 0.016 0.393 -0.385 0.562 C13 N11 #2 C10 #11 H21 1 8 1 5 0 -54.820 0.063 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H25 1 8 1 5 0 -59.062 0.015 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H26 1 8 1 5 0 -176.740 0.003 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H27 1 8 1 5 0 62.081 -0.010 0.393 -0.385 0.562 H14 N1 #1 C2 #3 H15 23 39 63 5 0 0.148 0.000 0.000 4.000 0.000 H16 C4 #5 C5 #6 H17 5 37 37 5 0 0.453 0.000 0.000 7.000 0.000 H17 C5 #6 C6 #7 H18 5 37 37 5 0 0.168 0.000 0.000 7.000 0.000 H18 C6 #7 C7 #8 H19 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0259 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.740 20.383 44.863 -24.480 -1.648 0.005 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N11 #2 N1 #1 4.526 -0.050 0.015 -0.065 -1.951 4.006 0.072 C2 #3 N11 #2 3.543 0.069 0.436 -0.367 16.933 4.115 0.069 C4 #5 N1 #1 3.552 0.050 0.397 -0.348 -0.344 4.095 0.069 C4 #5 N11 #2 3.562 0.055 0.410 -0.354 11.171 4.115 0.069 C4 #5 C2 #3 3.657 0.037 0.368 -0.331 3.040 4.193 0.068 C5 #6 N1 #1 4.121 -0.069 0.064 -0.132 -0.397 4.095 0.069 C5 #6 C2 #3 4.617 -0.053 0.019 -0.072 3.219 4.193 0.068 C5 #6 C3 #4 3.828 -0.034 0.212 -0.246 1.744 4.193 0.068 C6 #7 N1 #1 3.722 -0.030 0.227 -0.257 -0.329 4.095 0.069 C6 #7 C2 #3 4.600 -0.053 0.020 -0.074 3.231 4.193 0.068 C6 #7 C3 #4 4.212 -0.068 0.064 -0.132 2.115 4.193 0.068 C7 #8 C2 #3 3.622 0.060 0.411 -0.352 3.068 4.193 0.068 C7 #8 C3 #4 3.629 0.055 0.402 -0.347 1.838 4.193 0.068 C7 #8 C4 #5 2.825 3.566 5.297 -1.731 1.949 4.193 0.068 C8 #9 N11 #2 4.409 -0.060 0.028 -0.088 9.145 4.115 0.069 C8 #9 C5 #6 2.765 4.390 6.373 -1.982 2.012 4.193 0.068 C9 #10 N11 #2 3.217 0.598 1.281 -0.683 0.000 4.115 0.069 C9 #10 C6 #7 2.805 3.822 5.631 -1.810 0.000 4.193 0.068 C10 #11 N1 #1 3.688 -0.051 0.172 -0.223 0.998 3.961 0.070 C10 #11 C4 #5 3.322 0.281 0.783 -0.502 -4.997 4.075 0.067 C10 #11 C5 #6 4.702 -0.042 0.010 -0.052 -4.727 4.075 0.067 C10 #11 C8 #9 3.742 -0.038 0.194 -0.232 -4.491 4.075 0.067 C12 #12 C3 #4 3.733 -0.036 0.199 -0.236 -3.217 4.075 0.067 C12 #12 C4 #5 4.614 -0.046 0.013 -0.059 -2.883 4.075 0.067 C12 #12 C9 #10 4.497 -0.051 0.018 -0.070 0.000 4.075 0.067 C13 #13 C2 #3 3.627 -0.001 0.283 -0.284 -7.353 4.075 0.067 C13 #13 C3 #4 2.997 1.332 2.304 -0.972 -3.995 4.075 0.067 C13 #13 C4 #5 4.451 -0.053 0.021 -0.075 -2.988 4.075 0.067 C13 #13 C9 #10 3.862 -0.058 0.131 -0.189 0.000 4.075 0.067 H14 #14 C3 #4 3.206 -0.026 0.067 -0.092 -3.738 3.403 0.031 H14 #14 C7 #8 2.858 0.068 0.263 -0.195 -3.469 3.403 0.031 H14 #14 C9 #10 3.200 -0.025 0.068 -0.094 0.000 3.403 0.031 H15 #15 C8 #9 3.267 0.024 0.154 -0.130 -1.708 3.793 0.025 H15 #15 C9 #10 3.326 0.009 0.125 -0.116 0.000 3.793 0.025 H15 #15 C10 #11 3.010 0.068 0.248 -0.180 5.507 3.599 0.028 H15 #15 C13 #13 3.843 -0.025 0.012 -0.037 3.455 3.599 0.028 H15 #15 H14 #14 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021 H16 #16 N11 #2 3.148 0.031 0.181 -0.150 -12.617 3.667 0.028 H16 #16 C3 #4 2.953 0.227 0.476 -0.249 -2.252 3.793 0.025 H16 #16 C6 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H16 #16 C7 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025 H16 #16 C8 #9 3.399 -0.004 0.096 -0.101 -1.642 3.793 0.025 H16 #16 C10 #11 3.139 0.015 0.152 -0.137 7.044 3.599 0.028 H17 #17 C7 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H17 #17 C8 #9 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025 H17 #17 C9 #10 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025 H17 #17 H16 #16 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H18 #18 C4 #5 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H18 #18 C8 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025 H18 #18 C9 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025 H18 #18 H17 #17 2.471 0.059 0.201 -0.143 2.223 2.970 0.022 H19 #19 N1 #1 2.858 0.223 0.493 -0.269 0.427 3.633 0.028 H19 #19 C4 #5 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H19 #19 C5 #6 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H19 #19 C9 #10 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025 H19 #19 H14 #14 2.810 -0.021 0.019 -0.041 4.703 2.792 0.021 H19 #19 H18 #18 2.488 0.050 0.186 -0.136 2.208 2.970 0.022 H20 #20 C2 #3 3.269 0.024 0.153 -0.129 0.000 3.793 0.025 H20 #20 C4 #5 3.237 0.034 0.172 -0.138 0.000 3.793 0.025 H20 #20 C9 #10 2.862 0.353 0.658 -0.304 0.000 3.793 0.025 H20 #20 C12 #12 2.577 0.771 1.258 -0.486 0.000 3.599 0.028 H20 #20 C13 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H20 #20 H16 #16 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022 H21 #21 C2 #3 2.714 0.682 1.110 -0.428 0.000 3.793 0.025 H21 #21 C9 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H21 #21 C12 #12 2.729 0.377 0.714 -0.337 0.000 3.599 0.028 H21 #21 C13 #13 2.667 0.511 0.902 -0.391 0.000 3.599 0.028 H21 #21 H15 #15 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022 H22 #22 N1 #1 3.856 -0.025 0.013 -0.038 0.000 3.633 0.028 H22 #22 C2 #3 3.086 0.108 0.295 -0.188 0.000 3.793 0.025 H22 #22 C3 #4 2.710 0.694 1.126 -0.432 0.000 3.793 0.025 H22 #22 C8 #9 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H22 #22 C9 #10 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025 H22 #22 C10 #11 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H22 #22 C12 #12 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H22 #22 H21 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H23 #23 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H23 #23 C10 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H23 #23 C12 #12 2.624 0.624 1.057 -0.433 0.000 3.599 0.028 H24 #24 C2 #3 3.785 -0.025 0.025 -0.050 0.000 3.793 0.025 H24 #24 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H24 #24 C10 #11 2.705 0.425 0.782 -0.357 0.000 3.599 0.028 H24 #24 C12 #12 2.708 0.418 0.773 -0.354 0.000 3.599 0.028 H24 #24 H21 #21 2.472 0.059 0.201 -0.142 0.000 2.970 0.022 H25 #25 C10 #11 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H25 #25 C13 #13 2.646 0.564 0.975 -0.411 0.000 3.599 0.028 H25 #25 H23 #23 2.397 0.110 0.283 -0.174 0.000 2.970 0.022 H25 #25 H24 #24 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H26 #26 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H26 #26 C10 #11 2.658 0.533 0.932 -0.399 0.000 3.599 0.028 H26 #26 C13 #13 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H26 #26 H20 #20 2.356 0.148 0.342 -0.194 0.000 2.970 0.022 H26 #26 H21 #21 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022 H27 #27 C10 #11 2.691 0.454 0.822 -0.368 0.000 3.599 0.028 H27 #27 C13 #13 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H27 #27 H20 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022 H27 #27 H21 #21 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H27 #27 H23 #23 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022 H27 #27 H24 #24 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CONBAI RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 12 PI PAIR ON SP2-N 16 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7 C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10 C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10 C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20 F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5 H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5 H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570 C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585 C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420 C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351 F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000 C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000 C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000 C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000 F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -127.16493 Bond Stretching 4.01726 Angle Bending 13.67122 Out-of-Plane Bending -0.31984 Stretch-Bend -2.49626 Bond Torsion Rotatable Bonds -5.19629 Ring Bonds 1.96301 Total Torsion -3.23327 Nonbonded vdW Repulsion 80.98541 vdW Attraction -50.02431 Net vdW 30.96110 Electrostatic -169.76514 RMS gradient = 2.30E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 1 0 1.459 1.436 0.023 0.163 4.664 N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.181 5.829 N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.151 4.240 C1 #2 H11 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #2 H12 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #2 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 O2 #4 3 7 0 1.231 1.222 0.009 0.081 12.950 C2 #3 N3 #5 3 10 0 1.393 1.369 0.024 0.228 5.829 N3 #5 C3 #6 10 1 0 1.455 1.436 0.019 0.115 4.664 N3 #5 C4 #7 10 3 0 1.404 1.369 0.035 0.484 5.829 C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H32 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H33 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 O4 #8 3 7 0 1.239 1.222 0.017 0.257 12.950 C4 #7 C5 #9 3 20 0 1.543 1.530 0.013 0.041 3.298 C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.104 6.339 C5 #9 C6 #11 20 20 0 1.539 1.526 0.013 0.044 3.663 C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.389 3.663 C6 #11 C6_ #22 20 20 0 1.551 1.526 0.025 0.161 3.663 C6 #11 H6 #29 20 5 0 1.097 1.093 0.004 0.007 4.852 N1_ #12 C1_ #13 10 1 0 1.457 1.436 0.021 0.136 4.664 N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.143 5.829 N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.087 4.240 C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.079 12.950 C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.225 5.829 N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.103 4.664 N3_ #16 C4_ #18 10 3 0 1.401 1.369 0.032 0.413 5.829 C3_ #17 H34 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C3_ #17 H35 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C3_ #17 H36 #35 1 5 0 1.094 1.093 0.001 0.001 4.766 C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.253 12.950 C4_ #18 C5_ #20 3 20 0 1.549 1.530 0.019 0.080 3.298 C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.060 6.339 C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.010 3.663 C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.017 4.852 TOTAL BOND STRAIN ENERGY = 4.0173 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.282 119.600 -3.318 0.203 0.821 C1 N1 #1 C6 1 10 20 0 117.564 119.679 -2.115 0.096 0.960 C2 N1 #1 C6 3 10 20 0 124.978 122.540 2.438 0.120 0.936 N1 C1 #2 H11 10 1 5 0 108.969 107.646 1.323 0.028 0.740 N1 C1 #2 H12 10 1 5 0 109.347 107.646 1.701 0.046 0.740 N1 C1 #2 H13 10 1 5 0 110.800 107.646 3.154 0.158 0.740 H11 C1 #2 H12 5 1 5 0 109.049 108.836 0.213 0.001 0.516 H11 C1 #2 H13 5 1 5 0 109.745 108.836 0.909 0.009 0.516 H12 C1 #2 H13 5 1 5 0 108.905 108.836 0.069 0.000 0.516 N1 C2 #3 O2 10 3 7 0 120.643 127.152 -6.509 0.881 0.907 N1 C2 #3 N3 10 3 10 0 117.031 114.923 2.108 0.155 1.612 O2 C2 #3 N3 7 3 10 0 122.326 127.152 -4.826 0.479 0.907 C2 N3 #5 C3 3 10 1 0 116.812 119.600 -2.788 0.143 0.821 C2 N3 #5 C4 3 10 3 0 127.196 120.274 6.922 0.709 0.709 C3 N3 #5 C4 1 10 3 0 115.838 119.600 -3.762 0.261 0.821 N3 C3 #6 H31 10 1 5 0 108.229 107.646 0.583 0.005 0.740 N3 C3 #6 H32 10 1 5 0 111.841 107.646 4.195 0.277 0.740 N3 C3 #6 H33 10 1 5 0 110.685 107.646 3.039 0.147 0.740 H31 C3 #6 H32 5 1 5 0 108.967 108.836 0.131 0.000 0.516 H31 C3 #6 H33 5 1 5 0 108.846 108.836 0.010 0.000 0.516 H32 C3 #6 H33 5 1 5 0 108.220 108.836 -0.616 0.004 0.516 N3 C4 #7 O4 10 3 7 0 121.147 127.152 -6.005 0.747 0.907 N3 C4 #7 C5 10 3 20 0 116.470 115.213 1.257 0.035 1.019 O4 C4 #7 C5 7 3 20 0 122.374 129.492 -7.118 0.831 0.713 C4 C5 #9 F5 3 20 11 0 108.551 109.849 -1.298 0.044 1.184 C4 C5 #9 C6 3 20 20 0 115.661 118.273 -2.612 0.129 0.849 C4 C5 #9 C5_ 3 20 20 0 116.867 118.273 -1.406 0.037 0.849 F5 C5 #9 C6 11 20 20 0 112.317 116.673 -4.356 0.450 1.051 F5 C5 #9 C5_ 11 20 20 0 114.353 116.673 -2.320 0.126 1.051 C6 C5 #9 C5_ 20 20 20 4 88.059 90.294 -2.235 0.128 1.149 N1 C6 #11 C5 10 20 20 0 114.847 113.170 1.677 0.063 1.032 N1 C6 #11 C6_ 10 20 20 0 117.802 113.170 4.632 0.470 1.032 N1 C6 #11 H6 10 20 5 0 109.852 112.010 -2.158 0.069 0.663 C5 C6 #11 C6_ 20 20 20 4 87.127 90.294 -3.167 0.258 1.149 C5 C6 #11 H6 20 20 5 0 112.758 113.940 -1.182 0.017 0.564 C6_ C6 #11 H6 20 20 5 0 112.921 113.940 -1.019 0.013 0.564 C1_ N1_ #12 C2_ 1 10 3 0 117.620 119.600 -1.980 0.072 0.821 C1_ N1_ #12 C6_ 1 10 20 0 117.270 119.679 -2.409 0.124 0.960 C2_ N1_ #12 C6_ 3 10 20 0 124.627 122.540 2.087 0.088 0.936 N1_ C1_ #13 H14 10 1 5 0 108.498 107.646 0.852 0.012 0.740 N1_ C1_ #13 H15 10 1 5 0 110.530 107.646 2.884 0.132 0.740 N1_ C1_ #13 H16 10 1 5 0 109.949 107.646 2.303 0.085 0.740 H14 C1_ #13 H15 5 1 5 0 109.215 108.836 0.379 0.002 0.516 H14 C1_ #13 H16 5 1 5 0 109.830 108.836 0.994 0.011 0.516 H15 C1_ #13 H16 5 1 5 0 108.808 108.836 -0.028 0.000 0.516 N1_ C2_ #14 O2_ 10 3 7 0 121.081 127.152 -6.071 0.764 0.907 N1_ C2_ #14 N3_ 10 3 10 0 116.734 114.923 1.811 0.114 1.612 O2_ C2_ #14 N3_ 7 3 10 0 122.185 127.152 -4.967 0.508 0.907 C2_ N3_ #16 C3_ 3 10 1 0 116.579 119.600 -3.021 0.168 0.821 C2_ N3_ #16 C4_ 3 10 3 0 126.274 120.274 6.000 0.536 0.709 C3_ N3_ #16 C4_ 1 10 3 0 116.435 119.600 -3.165 0.184 0.821 N3_ C3_ #17 H34 10 1 5 0 111.363 107.646 3.717 0.218 0.740 N3_ C3_ #17 H35 10 1 5 0 108.377 107.646 0.731 0.009 0.740 N3_ C3_ #17 H36 10 1 5 0 110.731 107.646 3.085 0.151 0.740 H34 C3_ #17 H35 5 1 5 0 109.102 108.836 0.266 0.001 0.516 H34 C3_ #17 H36 5 1 5 0 108.328 108.836 -0.508 0.003 0.516 H35 C3_ #17 H36 5 1 5 0 108.897 108.836 0.061 0.000 0.516 N3_ C4_ #18 O4_ 10 3 7 0 121.247 127.152 -5.905 0.722 0.907 N3_ C4_ #18 C5_ 10 3 20 0 116.783 115.213 1.570 0.054 1.019 O4_ C4_ #18 C5_ 7 3 20 0 121.969 129.492 -7.523 0.931 0.713 C5 C5_ #20 C4_ 20 20 3 0 116.660 118.273 -1.613 0.049 0.849 C5 C5_ #20 F5_ 20 20 11 0 115.270 116.673 -1.403 0.046 1.051 C5 C5_ #20 C6_ 20 20 20 4 86.853 90.294 -3.441 0.305 1.149 C4_ C5_ #20 F5_ 3 20 11 0 108.018 109.849 -1.831 0.088 1.184 C4_ C5_ #20 C6_ 3 20 20 0 115.088 118.273 -3.185 0.193 0.849 F5_ C5_ #20 C6_ 11 20 20 0 113.996 116.673 -2.677 0.168 1.051 C6 C6_ #22 N1_ 20 20 10 0 117.906 113.170 4.736 0.491 1.032 C6 C6_ #22 C5_ 20 20 20 4 88.842 90.294 -1.452 0.054 1.149 C6 C6_ #22 H6_ 20 20 5 0 112.051 113.940 -1.889 0.045 0.564 N1_ C6_ #22 C5_ 10 20 20 0 114.873 113.170 1.703 0.065 1.032 N1_ C6_ #22 H6_ 10 20 5 0 110.549 112.010 -1.461 0.031 0.663 C5_ C6_ #22 H6_ 20 20 5 0 111.002 113.940 -2.938 0.109 0.564 TOTAL ANGLE STRAIN ENERGY = 13.6712 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.282 -3.318 0.023 0.004 -0.021 C2 N1 #1 C1 3 10 1 0 116.282 -3.318 0.021 -0.060 0.340 C1 N1 #1 C6 1 10 20 0 117.564 -2.115 0.023 -0.036 0.300 C6 N1 #1 C1 20 10 1 0 117.564 -2.115 0.023 -0.036 0.300 C2 N1 #1 C6 3 10 20 0 124.978 2.438 0.021 0.039 0.300 C6 N1 #1 C2 20 10 3 0 124.978 2.438 0.023 0.042 0.300 N1 C1 #2 H11 10 1 5 0 108.969 1.323 0.023 0.020 0.261 H11 C1 #2 N1 5 1 10 0 108.969 1.323 0.001 0.000 0.043 N1 C1 #2 H12 10 1 5 0 109.347 1.701 0.023 0.025 0.261 H12 C1 #2 N1 5 1 10 0 109.347 1.701 0.002 0.000 0.043 N1 C1 #2 H13 10 1 5 0 110.800 3.154 0.023 0.047 0.261 H13 C1 #2 N1 5 1 10 0 110.800 3.154 0.000 0.000 0.043 H11 C1 #2 H12 5 1 5 0 109.049 0.213 0.001 0.000 0.115 H12 C1 #2 H11 5 1 5 0 109.049 0.213 0.002 0.000 0.115 H11 C1 #2 H13 5 1 5 0 109.745 0.909 0.001 0.000 0.115 H13 C1 #2 H11 5 1 5 0 109.745 0.909 0.000 0.000 0.115 H12 C1 #2 H13 5 1 5 0 108.905 0.069 0.002 0.000 0.115 H13 C1 #2 H12 5 1 5 0 108.905 0.069 0.000 0.000 0.115 N1 C2 #3 O2 10 3 7 0 120.643 -6.509 0.021 -0.122 0.353 O2 C2 #3 N1 7 3 10 0 120.643 -6.509 0.009 -0.119 0.771 N1 C2 #3 N3 10 3 10 0 117.031 2.108 0.021 0.118 1.050 N3 C2 #3 N1 10 3 10 0 117.031 2.108 0.024 0.133 1.050 O2 C2 #3 N3 7 3 10 0 122.326 -4.826 0.009 -0.088 0.771 N3 C2 #3 O2 10 3 7 0 122.326 -4.826 0.024 -0.102 0.353 C2 N3 #5 C3 3 10 1 0 116.812 -2.788 0.024 -0.057 0.340 C3 N3 #5 C2 1 10 3 0 116.812 -2.788 0.019 0.003 -0.021 C2 N3 #5 C4 3 10 3 0 127.196 6.922 0.024 -0.091 -0.219 C4 N3 #5 C2 3 10 3 0 127.196 6.922 0.035 -0.134 -0.219 C3 N3 #5 C4 1 10 3 0 115.838 -3.762 0.019 0.004 -0.021 C4 N3 #5 C3 3 10 1 0 115.838 -3.762 0.035 -0.113 0.340 N3 C3 #6 H31 10 1 5 0 108.229 0.583 0.019 0.007 0.261 H31 C3 #6 N3 5 1 10 0 108.229 0.583 0.002 0.000 0.043 N3 C3 #6 H32 10 1 5 0 111.841 4.195 0.019 0.052 0.261 H32 C3 #6 N3 5 1 10 0 111.841 4.195 0.001 0.000 0.043 N3 C3 #6 H33 10 1 5 0 110.685 3.039 0.019 0.038 0.261 H33 C3 #6 N3 5 1 10 0 110.685 3.039 0.002 0.001 0.043 H31 C3 #6 H32 5 1 5 0 108.967 0.131 0.002 0.000 0.115 H32 C3 #6 H31 5 1 5 0 108.967 0.131 0.001 0.000 0.115 H31 C3 #6 H33 5 1 5 0 108.846 0.010 0.002 0.000 0.115 H33 C3 #6 H31 5 1 5 0 108.846 0.010 0.002 0.000 0.115 H32 C3 #6 H33 5 1 5 0 108.220 -0.616 0.001 0.000 0.115 H33 C3 #6 H32 5 1 5 0 108.220 -0.616 0.002 0.000 0.115 N3 C4 #7 O4 10 3 7 0 121.147 -6.005 0.035 -0.187 0.353 O4 C4 #7 N3 7 3 10 0 121.147 -6.005 0.017 -0.197 0.771 N3 C4 #7 C5 10 3 20 0 116.470 1.257 0.035 0.033 0.300 C5 C4 #7 N3 20 3 10 0 116.470 1.257 0.013 0.013 0.300 O4 C4 #7 C5 7 3 20 0 122.374 -7.118 0.017 -0.261 0.865 C5 C4 #7 O4 20 3 7 0 122.374 -7.118 0.013 0.043 -0.181 C4 C5 #9 F5 3 20 11 0 108.551 -1.298 0.013 -0.013 0.300 F5 C5 #9 C4 11 20 3 0 108.551 -1.298 0.015 -0.015 0.300 C4 C5 #9 C6 3 20 20 0 115.661 -2.612 0.013 -0.026 0.300 C6 C5 #9 C4 20 20 3 0 115.661 -2.612 0.013 -0.026 0.300 C4 C5 #9 C5_ 3 20 20 0 116.867 -1.406 0.013 -0.014 0.300 C5_ C5 #9 C4 20 20 3 0 116.867 -1.406 0.040 -0.042 0.300 F5 C5 #9 C6 11 20 20 0 112.317 -4.356 0.015 -0.050 0.300 C6 C5 #9 F5 20 20 11 0 112.317 -4.356 0.013 -0.043 0.300 F5 C5 #9 C5_ 11 20 20 0 114.353 -2.320 0.015 -0.027 0.300 C5_ C5 #9 F5 20 20 11 0 114.353 -2.320 0.040 -0.070 0.300 C6 C5 #9 C5_ 20 20 20 4 88.059 -2.235 0.013 -0.021 0.283 C5_ C5 #9 C6 20 20 20 4 88.059 -2.235 0.040 -0.064 0.283 N1 C6 #11 C5 10 20 20 0 114.847 1.677 0.023 0.029 0.300 C5 C6 #11 N1 20 20 10 0 114.847 1.677 0.013 0.017 0.300 N1 C6 #11 C6_ 10 20 20 0 117.802 4.632 0.023 0.080 0.300 C6_ C6 #11 N1 20 20 10 0 117.802 4.632 0.025 0.088 0.300 N1 C6 #11 H6 10 20 5 0 109.852 -2.158 0.023 -0.037 0.300 H6 C6 #11 N1 5 20 10 0 109.852 -2.158 0.004 -0.002 0.100 C5 C6 #11 C6_ 20 20 20 4 87.127 -3.167 0.013 -0.030 0.283 C6_ C6 #11 C5 20 20 20 4 87.127 -3.167 0.025 -0.057 0.283 C5 C6 #11 H6 20 20 5 0 112.758 -1.182 0.013 -0.003 0.079 H6 C6 #11 C5 5 20 20 0 112.758 -1.182 0.004 -0.001 0.101 C6_ C6 #11 H6 20 20 5 0 112.921 -1.019 0.025 -0.005 0.079 H6 C6 #11 C6_ 5 20 20 0 112.921 -1.019 0.004 -0.001 0.101 C1_ N1_ #12 C2_ 1 10 3 0 117.620 -1.980 0.021 0.002 -0.021 C2_ N1_ #12 C1_ 3 10 1 0 117.620 -1.980 0.019 -0.032 0.340 C1_ N1_ #12 C6_ 1 10 20 0 117.270 -2.409 0.021 -0.037 0.300 C6_ N1_ #12 C1_ 20 10 1 0 117.270 -2.409 0.017 -0.031 0.300 C2_ N1_ #12 C6_ 3 10 20 0 124.627 2.087 0.019 0.030 0.300 C6_ N1_ #12 C2_ 20 10 3 0 124.627 2.087 0.017 0.027 0.300 N1_ C1_ #13 H14 10 1 5 0 108.498 0.852 0.021 0.011 0.261 H14 C1_ #13 N1_ 5 1 10 0 108.498 0.852 0.001 0.000 0.043 N1_ C1_ #13 H15 10 1 5 0 110.530 2.884 0.021 0.039 0.261 H15 C1_ #13 N1_ 5 1 10 0 110.530 2.884 0.001 0.000 0.043 N1_ C1_ #13 H16 10 1 5 0 109.949 2.303 0.021 0.031 0.261 H16 C1_ #13 N1_ 5 1 10 0 109.949 2.303 0.001 0.000 0.043 H14 C1_ #13 H15 5 1 5 0 109.215 0.379 0.001 0.000 0.115 H15 C1_ #13 H14 5 1 5 0 109.215 0.379 0.001 0.000 0.115 H14 C1_ #13 H16 5 1 5 0 109.830 0.994 0.001 0.000 0.115 H16 C1_ #13 H14 5 1 5 0 109.830 0.994 0.001 0.000 0.115 H15 C1_ #13 H16 5 1 5 0 108.808 -0.028 0.001 0.000 0.115 H16 C1_ #13 H15 5 1 5 0 108.808 -0.028 0.001 0.000 0.115 N1_ C2_ #14 O2_ 10 3 7 0 121.081 -6.071 0.019 -0.101 0.353 O2_ C2_ #14 N1_ 7 3 10 0 121.081 -6.071 0.009 -0.109 0.771 N1_ C2_ #14 N3_ 10 3 10 0 116.734 1.811 0.019 0.090 1.050 N3_ C2_ #14 N1_ 10 3 10 0 116.734 1.811 0.024 0.113 1.050 O2_ C2_ #14 N3_ 7 3 10 0 122.185 -4.967 0.009 -0.089 0.771 N3_ C2_ #14 O2_ 10 3 7 0 122.185 -4.967 0.024 -0.104 0.353 C2_ N3_ #16 C3_ 3 10 1 0 116.579 -3.021 0.024 -0.061 0.340 C3_ N3_ #16 C2_ 1 10 3 0 116.579 -3.021 0.018 0.003 -0.021 C2_ N3_ #16 C4_ 3 10 3 0 126.274 6.000 0.024 -0.078 -0.219 C4_ N3_ #16 C2_ 3 10 3 0 126.274 6.000 0.032 -0.107 -0.219 C3_ N3_ #16 C4_ 1 10 3 0 116.435 -3.165 0.018 0.003 -0.021 C4_ N3_ #16 C3_ 3 10 1 0 116.435 -3.165 0.032 -0.088 0.340 N3_ C3_ #17 H34 10 1 5 0 111.363 3.717 0.018 0.043 0.261 H34 C3_ #17 N3_ 5 1 10 0 111.363 3.717 0.001 0.000 0.043 N3_ C3_ #17 H35 10 1 5 0 108.377 0.731 0.018 0.009 0.261 H35 C3_ #17 N3_ 5 1 10 0 108.377 0.731 0.002 0.000 0.043 N3_ C3_ #17 H36 10 1 5 0 110.731 3.085 0.018 0.036 0.261 H36 C3_ #17 N3_ 5 1 10 0 110.731 3.085 0.001 0.000 0.043 H34 C3_ #17 H35 5 1 5 0 109.102 0.266 0.001 0.000 0.115 H35 C3_ #17 H34 5 1 5 0 109.102 0.266 0.002 0.000 0.115 H34 C3_ #17 H36 5 1 5 0 108.328 -0.508 0.001 0.000 0.115 H36 C3_ #17 H34 5 1 5 0 108.328 -0.508 0.001 0.000 0.115 H35 C3_ #17 H36 5 1 5 0 108.897 0.061 0.002 0.000 0.115 H36 C3_ #17 H35 5 1 5 0 108.897 0.061 0.001 0.000 0.115 N3_ C4_ #18 O4_ 10 3 7 0 121.247 -5.905 0.032 -0.170 0.353 O4_ C4_ #18 N3_ 7 3 10 0 121.247 -5.905 0.017 -0.191 0.771 N3_ C4_ #18 C5_ 10 3 20 0 116.783 1.570 0.032 0.038 0.300 C5_ C4_ #18 N3_ 20 3 10 0 116.783 1.570 0.019 0.022 0.300 O4_ C4_ #18 C5_ 7 3 20 0 121.969 -7.523 0.017 -0.274 0.865 C5_ C4_ #18 O4_ 20 3 7 0 121.969 -7.523 0.019 0.064 -0.181 C5 C5_ #20 C4_ 20 20 3 0 116.660 -1.613 0.040 -0.049 0.300 C4_ C5_ #20 C5 3 20 20 0 116.660 -1.613 0.019 -0.023 0.300 C5 C5_ #20 F5_ 20 20 11 0 115.270 -1.403 0.040 -0.042 0.300 F5_ C5_ #20 C5 11 20 20 0 115.270 -1.403 0.012 -0.012 0.300 C5 C5_ #20 C6_ 20 20 20 4 86.853 -3.441 0.040 -0.098 0.283 C6_ C5_ #20 C5 20 20 20 4 86.853 -3.441 0.006 -0.015 0.283 C4_ C5_ #20 F5_ 3 20 11 0 108.018 -1.831 0.019 -0.026 0.300 F5_ C5_ #20 C4_ 11 20 3 0 108.018 -1.831 0.012 -0.016 0.300 C4_ C5_ #20 C6_ 3 20 20 0 115.088 -3.185 0.019 -0.045 0.300 C6_ C5_ #20 C4_ 20 20 3 0 115.088 -3.185 0.006 -0.015 0.300 F5_ C5_ #20 C6_ 11 20 20 0 113.996 -2.677 0.012 -0.023 0.300 C6_ C5_ #20 F5_ 20 20 11 0 113.996 -2.677 0.006 -0.012 0.300 C6 C6_ #22 N1_ 20 20 10 0 117.906 4.736 0.025 0.090 0.300 N1_ C6_ #22 C6 10 20 20 0 117.906 4.736 0.017 0.061 0.300 C6 C6_ #22 C5_ 20 20 20 4 88.842 -1.452 0.025 -0.026 0.283 C5_ C6_ #22 C6 20 20 20 4 88.842 -1.452 0.006 -0.006 0.283 C6 C6_ #22 H6_ 20 20 5 0 112.051 -1.889 0.025 -0.009 0.079 H6_ C6_ #22 C6 5 20 20 0 112.051 -1.889 0.007 -0.003 0.101 N1_ C6_ #22 C5_ 10 20 20 0 114.873 1.703 0.017 0.022 0.300 C5_ C6_ #22 N1_ 20 20 10 0 114.873 1.703 0.006 0.008 0.300 N1_ C6_ #22 H6_ 10 20 5 0 110.549 -1.461 0.017 -0.019 0.300 H6_ C6_ #22 N1_ 5 20 10 0 110.549 -1.461 0.007 -0.003 0.100 C5_ C6_ #22 H6_ 20 20 5 0 111.002 -2.938 0.006 -0.004 0.079 H6_ C6_ #22 C5_ 5 20 20 0 111.002 -2.938 0.007 -0.005 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4963 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C6 #11 1 10 3 20 -10.413 -0.048 -0.020 C1 N1 C6 C2 #3 1 10 20 3 10.533 -0.049 -0.020 C2 N1 C6 C1 #2 3 10 20 1 -11.407 -0.057 -0.020 N1 C2 O2 N3 #5 10 3 7 10 -0.216 0.000 0.113 N1 C2 N3 O2 #4 10 3 10 7 0.209 0.000 0.113 O2 C2 N3 N1 #1 7 3 10 10 -0.220 0.000 0.113 C2 N3 C3 C4 #7 3 10 1 3 -3.757 -0.006 -0.020 C2 N3 C4 C3 #6 3 10 3 1 4.210 -0.008 -0.020 C3 N3 C4 C2 #3 1 10 3 3 -3.725 -0.006 -0.020 N3 C4 O4 C5 #9 10 3 7 20 -1.001 0.003 0.129 N3 C4 C5 O4 #8 10 3 20 7 0.957 0.003 0.129 O4 C4 C5 N3 #5 7 3 20 10 -1.014 0.003 0.129 C1_ N1_ C2_ C6_ #22 1 10 3 20 6.750 -0.020 -0.020 C1_ N1_ C6_ C2_ #14 1 10 20 3 -6.729 -0.020 -0.020 C2_ N1_ C6_ C1_ #13 3 10 20 1 7.271 -0.023 -0.020 N1_ C2_ O2_ N3_ #16 10 3 7 10 0.058 0.000 0.113 N1_ C2_ N3_ O2_ #15 10 3 10 7 0.000 0.000 0.113 O2_ C2_ N3_ N1_ #12 7 3 10 10 0.059 0.000 0.113 C2_ N3_ C3_ C4_ #18 3 10 1 3 8.098 -0.029 -0.020 C2_ N3_ C4_ C3_ #17 3 10 3 1 -8.990 -0.035 -0.020 C3_ N3_ C4_ C2_ #14 1 10 3 3 8.088 -0.029 -0.020 N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.276 0.000 0.129 N3_ C4_ C5_ O4_ #19 10 3 20 7 0.264 0.000 0.129 O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.278 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3198 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N3 #5 C3 10 3 10 1 0 -177.961 0.008 0.000 6.000 0.000 N1 C2 #3 N3 #5 C4 10 3 10 3 0 -2.679 0.013 0.000 6.000 0.000 N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.935 0.141 0.000 0.000 0.200 N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.297 0.114 0.000 0.000 0.200 N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.102 0.136 0.000 0.000 0.200 N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -23.886 0.131 0.000 0.000 0.200 N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.847 0.120 0.000 0.000 0.200 N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -153.907 0.080 0.000 0.000 0.200 C1 N1 #1 C2 #3 O2 1 10 3 7 0 -6.626 -0.377 -0.319 6.294 -0.147 C1 N1 #1 C2 #3 N3 1 10 3 10 0 173.132 0.086 0.000 6.000 0.000 C1 N1 #1 C6 #11 C5 1 10 20 20 0 176.840 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 76.371 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 H6 1 10 20 5 0 -54.813 0.000 0.000 0.000 0.000 C2 N1 #1 C1 #2 H11 3 10 1 5 0 66.066 -0.336 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H12 3 10 1 5 0 -53.042 -0.810 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H13 3 10 1 5 0 -173.089 0.013 -2.099 1.363 0.021 C2 N1 #1 C6 #11 C5 3 10 20 20 0 -16.051 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -116.521 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.296 0.000 0.000 0.000 0.000 C2 N3 #5 C3 #6 H31 3 10 1 5 0 93.478 0.385 -2.099 1.363 0.021 C2 N3 #5 C3 #6 H32 3 10 1 5 0 -26.565 -1.703 -2.099 1.363 0.021 C2 N3 #5 C3 #6 H33 3 10 1 5 0 -147.322 0.243 -2.099 1.363 0.021 C2 N3 #5 C4 #7 O4 3 10 3 7 0 -168.722 -0.027 0.776 -0.585 -0.145 C2 N3 #5 C4 #7 C5 3 10 3 20 0 10.161 0.187 0.000 6.000 0.000 O2 C2 #3 N1 #1 C6 7 3 10 20 0 -173.882 0.068 0.000 6.000 0.000 O2 C2 #3 N3 #5 C3 7 3 10 1 0 1.792 -0.459 -0.319 6.294 -0.147 O2 C2 #3 N3 #5 C4 7 3 10 3 0 177.074 -0.002 0.776 -0.585 -0.145 N3 C2 #3 N1 #1 C6 10 3 10 20 0 5.875 0.063 0.000 6.000 0.000 N3 C4 #7 C5 #9 F5 10 3 20 11 0 -146.817 -0.175 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C6 10 3 20 20 0 -19.546 -0.228 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 82.066 -0.089 0.000 0.000 -0.300 C3 N3 #5 C4 #7 O4 1 10 3 7 0 6.600 -0.377 -0.319 6.294 -0.147 C3 N3 #5 C4 #7 C5 1 10 3 20 0 -174.518 0.055 0.000 6.000 0.000 C4 N3 #5 C3 #6 H31 3 10 1 5 0 -82.347 0.156 -2.099 1.363 0.021 C4 N3 #5 C3 #6 H32 3 10 1 5 0 157.610 0.125 -2.099 1.363 0.021 C4 N3 #5 C3 #6 H33 3 10 1 5 0 36.853 -1.392 -2.099 1.363 0.021 C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.368 0.000 0.000 0.000 0.000 C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.940 0.071 0.000 0.000 0.083 C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -23.985 0.131 0.000 0.000 0.200 C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 104.313 0.168 0.000 0.000 0.200 C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -140.573 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 F5 7 3 20 11 0 32.050 0.291 0.000 0.400 0.400 O4 C4 #7 C5 #9 C6 7 3 20 20 0 159.322 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -99.067 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -140.576 0.147 0.000 0.000 0.200 C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -22.843 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 89.403 0.120 -0.057 0.000 0.307 C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -114.348 -0.293 0.000 0.000 -0.300 C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 65.340 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.435 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 142.874 0.136 0.000 0.000 0.200 C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.797 0.132 -0.057 0.000 0.307 F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -93.270 0.117 0.000 0.000 0.200 F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.422 0.148 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -152.359 0.088 0.000 0.000 0.200 F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.060 0.131 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 91.054 0.106 0.000 0.000 0.200 C6 N1 #1 C1 #2 H11 20 10 1 5 0 -125.698 0.293 0.000 0.000 0.300 C6 N1 #1 C1 #2 H12 20 10 1 5 0 115.194 0.295 0.000 0.000 0.300 C6 N1 #1 C1 #2 H13 20 10 1 5 0 -4.853 0.295 0.000 0.000 0.300 C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.955 0.000 0.000 0.000 0.000 C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -137.746 0.160 0.000 0.000 0.200 C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -22.632 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -101.790 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.397 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.628 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 138.763 0.156 0.000 0.000 0.200 N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -172.899 0.092 0.000 6.000 0.000 N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 17.164 0.523 0.000 6.000 0.000 N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.889 0.174 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 24.811 0.127 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -100.798 0.154 0.000 0.000 0.200 C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 3.776 -0.437 -0.319 6.294 -0.147 C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -176.159 0.027 0.000 6.000 0.000 C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 155.482 0.000 0.000 0.000 0.000 C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 28.920 0.000 0.000 0.000 0.000 C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 79.087 0.071 -2.099 1.363 0.021 C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -40.639 -1.263 -2.099 1.363 0.021 C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -160.782 0.094 -2.099 1.363 0.021 C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.332 0.000 0.000 0.000 0.000 C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -142.893 0.000 0.000 0.000 0.000 C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 29.691 -1.616 -2.099 1.363 0.021 C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -90.323 0.330 -2.099 1.363 0.021 C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 150.295 0.207 -2.099 1.363 0.021 C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 173.407 -0.009 0.776 -0.585 -0.145 C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -6.902 0.087 0.000 6.000 0.000 O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 175.563 0.036 0.000 6.000 0.000 O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 7.167 -0.362 -0.319 6.294 -0.147 O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -162.770 -0.061 0.776 -0.585 -0.145 N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -4.372 0.035 0.000 6.000 0.000 N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 113.922 -0.292 0.000 0.000 -0.300 N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -14.722 -0.258 0.000 0.000 -0.300 C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.457 -0.442 -0.319 6.294 -0.147 C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -176.852 0.018 0.000 6.000 0.000 C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -159.360 0.108 -2.099 1.363 0.021 C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 80.626 0.112 -2.099 1.363 0.021 C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -38.756 -1.328 -2.099 1.363 0.021 C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.140 0.039 0.000 0.000 0.083 O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -66.390 0.347 0.000 0.400 0.400 O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 164.967 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.330 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.023 0.248 -0.057 0.000 0.307 C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.378 0.246 -0.057 0.000 0.307 F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 25.530 0.123 0.000 0.000 0.200 C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -93.314 0.176 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 146.960 0.174 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 26.817 0.175 0.000 0.000 0.300 H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.132 0.276 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = -3.2333 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -144.000 30.961 80.985 -50.024 -169.765 -5.196 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 C1 #2 2.679 1.861 3.026 -1.164 -15.613 3.747 0.067 N3 #5 C1 #2 3.687 -0.058 0.148 -0.206 -8.402 3.914 0.070 C3 #6 N1 #1 3.691 -0.058 0.147 -0.205 -11.691 3.914 0.070 C3 #6 O2 #4 2.720 1.556 2.612 -1.056 -15.379 3.747 0.067 C4 #7 N1 #1 2.877 1.515 2.577 -1.063 -28.730 3.938 0.070 C4 #7 C1 #2 4.326 -0.054 0.022 -0.076 13.139 3.961 0.068 C4 #7 O2 #4 3.615 -0.061 0.114 -0.174 -22.348 3.776 0.066 O4 #8 N1 #1 4.105 -0.054 0.019 -0.073 26.656 3.717 0.070 O4 #8 C2 #3 3.605 -0.060 0.118 -0.178 -26.798 3.776 0.066 O4 #8 C3 #6 2.694 1.743 2.866 -1.123 -15.526 3.747 0.067 C5 #9 C1 #2 3.882 -0.068 0.081 -0.149 6.672 3.938 0.068 C5 #9 C2 #3 2.955 1.132 2.036 -0.903 20.074 3.961 0.068 C5 #9 O2 #4 4.186 -0.049 0.016 -0.064 -15.686 3.747 0.067 C5 #9 C3 #6 3.828 -0.066 0.097 -0.163 6.764 3.938 0.068 F5 #10 N1 #1 3.662 -0.054 0.040 -0.093 11.698 3.568 0.055 F5 #10 N3 #5 3.570 -0.055 0.055 -0.110 8.613 3.568 0.055 F5 #10 O4 #8 2.728 0.201 0.668 -0.467 15.226 3.287 0.070 C6 #11 O2 #4 3.654 -0.065 0.091 -0.157 -8.622 3.747 0.067 C6 #11 N3 #5 2.874 1.425 2.456 -1.031 -8.051 3.914 0.070 C6 #11 C3 #6 4.326 -0.053 0.020 -0.073 5.124 3.938 0.068 C6 #11 O4 #8 3.740 -0.067 0.068 -0.135 -8.427 3.747 0.067 N1_ #12 N1 #1 2.980 0.842 1.654 -0.812 28.140 3.890 0.072 N1_ #12 C1 #2 3.181 0.311 0.848 -0.537 -18.044 3.914 0.070 N1_ #12 C2 #3 4.100 -0.066 0.041 -0.107 -32.302 3.938 0.070 N1_ #12 C5 #9 3.440 0.022 0.346 -0.324 -14.657 3.914 0.070 C1_ #13 N1 #1 3.955 -0.069 0.061 -0.130 -14.558 3.914 0.070 C1_ #13 C1 #2 3.698 -0.055 0.150 -0.204 7.979 3.938 0.068 C1_ #13 C6 #11 3.535 -0.014 0.260 -0.274 4.690 3.938 0.068 C2_ #14 N1 #1 3.398 0.064 0.429 -0.364 -38.885 3.938 0.070 C2_ #14 C1 #2 3.608 -0.031 0.218 -0.249 18.796 3.961 0.068 C2_ #14 C2 #3 4.172 -0.063 0.037 -0.100 37.451 3.984 0.068 C2_ #14 C5 #9 4.061 -0.066 0.049 -0.115 19.564 3.961 0.068 C2_ #14 C6 #11 3.452 0.039 0.371 -0.332 11.042 3.961 0.068 O2_ #15 C1 #2 4.228 -0.046 0.014 -0.060 -13.279 3.747 0.067 O2_ #15 C1_ #13 2.710 1.626 2.706 -1.081 -15.435 3.747 0.067 N3_ #16 N1 #1 3.335 0.085 0.478 -0.393 24.114 3.890 0.072 N3_ #16 C1 #2 3.977 -0.069 0.057 -0.126 -10.396 3.914 0.070 N3_ #16 C2 #3 3.676 -0.053 0.166 -0.218 -25.831 3.938 0.070 N3_ #16 O2 #4 4.296 -0.043 0.011 -0.054 18.298 3.717 0.070 N3_ #16 N3 #5 3.968 -0.071 0.056 -0.127 14.587 3.890 0.072 N3_ #16 C4 #7 4.100 -0.066 0.041 -0.107 -19.397 3.938 0.070 N3_ #16 C5 #9 3.644 -0.051 0.172 -0.223 -9.942 3.914 0.070 N3_ #16 C6 #11 3.493 -0.005 0.288 -0.293 -8.860 3.914 0.070 N3_ #16 C1_ #13 3.695 -0.059 0.145 -0.204 -8.385 3.914 0.070 C3_ #17 N1 #1 4.366 -0.051 0.017 -0.068 -13.204 3.914 0.070 C3_ #17 C2 #3 4.371 -0.052 0.019 -0.071 15.553 3.961 0.068 C3_ #17 N1_ #12 3.680 -0.057 0.152 -0.209 -11.725 3.914 0.070 C3_ #17 O2_ #15 2.715 1.590 2.657 -1.068 -15.406 3.747 0.067 C4_ #18 N1 #1 3.263 0.209 0.682 -0.473 -33.834 3.938 0.070 C4_ #18 C1 #2 4.337 -0.054 0.021 -0.075 13.107 3.961 0.068 C4_ #18 C2 #3 3.439 0.061 0.414 -0.353 37.887 3.984 0.068 C4_ #18 O2 #4 4.328 -0.043 0.011 -0.054 -24.945 3.776 0.066 C4_ #18 N3 #5 3.248 0.231 0.718 -0.487 -24.404 3.938 0.070 C4_ #18 C3 #6 4.245 -0.058 0.028 -0.086 13.389 3.961 0.068 C4_ #18 C4 #7 3.013 0.943 1.770 -0.827 27.067 3.984 0.068 C4_ #18 O4 #8 3.813 -0.065 0.058 -0.123 -28.273 3.776 0.066 C4_ #18 F5 #10 3.804 -0.047 0.028 -0.075 -11.110 3.638 0.050 C4_ #18 C6 #11 3.075 0.653 1.353 -0.700 10.348 3.961 0.068 C4_ #18 N1_ #12 2.870 1.557 2.635 -1.078 -28.794 3.938 0.070 C4_ #18 C1_ #13 4.311 -0.055 0.023 -0.078 13.185 3.961 0.068 C4_ #18 O2_ #15 3.591 -0.058 0.124 -0.182 -22.499 3.776 0.066 O4_ #19 N1 #1 4.043 -0.057 0.023 -0.081 27.057 3.717 0.070 O4_ #19 C2 #3 3.810 -0.065 0.059 -0.124 -33.836 3.776 0.066 O4_ #19 N3 #5 3.254 0.030 0.362 -0.333 24.067 3.717 0.070 O4_ #19 C3 #6 3.865 -0.064 0.045 -0.109 -14.509 3.747 0.067 O4_ #19 C4 #7 3.028 0.375 0.926 -0.551 -35.486 3.776 0.066 O4_ #19 O4 #8 3.500 -0.076 0.074 -0.150 30.391 3.493 0.076 O4_ #19 C5 #9 3.207 0.082 0.448 -0.366 -15.297 3.747 0.067 O4_ #19 C6 #11 3.978 -0.059 0.031 -0.090 -10.574 3.747 0.067 O4_ #19 N1_ #12 4.107 -0.054 0.019 -0.073 26.644 3.717 0.070 O4_ #19 C2_ #14 3.601 -0.059 0.120 -0.179 -26.826 3.776 0.066 O4_ #19 C3_ #17 2.703 1.676 2.775 -1.099 -15.475 3.747 0.067 C5_ #20 N1 #1 3.035 0.684 1.411 -0.727 -16.580 3.914 0.070 C5_ #20 C1 #2 4.179 -0.060 0.031 -0.092 8.271 3.938 0.068 C5_ #20 C2 #3 3.603 -0.030 0.222 -0.251 22.018 3.961 0.068 C5_ #20 N3 #5 3.365 0.074 0.448 -0.374 -10.754 3.914 0.070 C5_ #20 O4 #8 3.464 -0.044 0.178 -0.222 -14.179 3.747 0.067 C5_ #20 C1_ #13 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068 C5_ #20 C2_ #14 2.939 1.215 2.151 -0.936 20.183 3.961 0.068 C5_ #20 O2_ #15 4.153 -0.050 0.017 -0.068 -15.809 3.747 0.067 C5_ #20 C3_ #17 3.840 -0.066 0.093 -0.160 6.744 3.938 0.068 F5_ #21 C4 #7 3.512 -0.048 0.079 -0.127 -12.024 3.638 0.050 F5_ #21 F5 #10 2.757 -0.050 0.224 -0.273 7.879 2.992 0.080 F5_ #21 C6 #11 3.326 -0.033 0.141 -0.174 -4.946 3.604 0.052 F5_ #21 N1_ #12 3.357 -0.045 0.120 -0.165 12.748 3.568 0.055 F5_ #21 C2_ #14 3.753 -0.048 0.034 -0.082 -17.955 3.638 0.050 F5_ #21 N3_ #16 3.363 -0.046 0.117 -0.163 9.134 3.568 0.055 F5_ #21 O4_ #19 2.929 -0.003 0.292 -0.295 14.201 3.287 0.070 C6_ #22 C1 #2 3.316 0.138 0.552 -0.414 4.996 3.938 0.068 C6_ #22 C2 #3 3.684 -0.049 0.169 -0.217 10.355 3.961 0.068 C6_ #22 N3 #5 3.951 -0.069 0.062 -0.131 -7.846 3.914 0.070 C6_ #22 C4 #7 3.498 0.012 0.316 -0.304 9.112 3.961 0.068 C6_ #22 F5 #10 2.851 0.369 0.842 -0.472 -5.755 3.604 0.052 C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.636 3.747 0.067 C6_ #22 N3_ #16 2.853 1.557 2.636 -1.080 -8.109 3.914 0.070 C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.150 3.938 0.068 C6_ #22 O4_ #19 3.741 -0.067 0.068 -0.135 -8.426 3.747 0.067 H11 #23 C2 #3 2.735 0.407 0.752 -0.345 0.000 3.633 0.027 H11 #23 O2 #4 2.689 0.136 0.399 -0.263 0.000 3.280 0.036 H11 #23 C6 #11 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028 H11 #23 N1_ #12 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030 H11 #23 C1_ #13 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028 H11 #23 C2_ #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027 H11 #23 N3_ #16 3.637 -0.029 0.023 -0.052 0.000 3.563 0.030 H11 #23 C6_ #22 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H12 #24 C2 #3 2.648 0.614 1.038 -0.425 0.000 3.633 0.027 H12 #24 O2 #4 2.602 0.248 0.573 -0.325 0.000 3.280 0.036 H12 #24 C6 #11 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H13 #25 C2 #3 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027 H13 #25 C6 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028 H13 #25 N1_ #12 2.847 0.180 0.435 -0.255 0.000 3.563 0.030 H13 #25 C1_ #13 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H13 #25 C2_ #14 3.599 -0.027 0.031 -0.058 0.000 3.633 0.027 H13 #25 C6_ #22 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H31 #26 C2 #3 2.944 0.130 0.345 -0.215 0.000 3.633 0.027 H31 #26 O2 #4 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036 H31 #26 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027 H31 #26 O4 #8 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036 H32 #27 C2 #3 2.553 0.930 1.466 -0.536 0.000 3.633 0.027 H32 #27 O2 #4 2.360 0.939 1.547 -0.607 0.000 3.280 0.036 H32 #27 C4 #7 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027 H33 #28 C2 #3 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027 H33 #28 C4 #7 2.568 0.873 1.389 -0.516 0.000 3.633 0.027 H33 #28 O4 #8 2.433 0.651 1.151 -0.500 0.000 3.280 0.036 H33 #28 O4_ #19 3.545 -0.030 0.013 -0.043 0.000 3.280 0.036 H6 #29 C1 #2 2.753 0.333 0.652 -0.318 0.000 3.599 0.028 H6 #29 C2 #3 3.205 0.006 0.130 -0.124 0.000 3.633 0.027 H6 #29 N3 #5 3.574 -0.030 0.029 -0.058 0.000 3.563 0.030 H6 #29 C4 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027 H6 #29 F5 #10 2.526 0.069 0.303 -0.235 0.000 2.981 0.040 H6 #29 N1_ #12 3.249 -0.014 0.094 -0.108 0.000 3.563 0.030 H6 #29 C1_ #13 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H6 #29 C5_ #20 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H6 #29 H13 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H14 #30 C2_ #14 2.845 0.232 0.500 -0.268 0.000 3.633 0.027 H14 #30 O2_ #15 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036 H14 #30 C6_ #22 3.015 0.065 0.243 -0.177 0.000 3.599 0.028 H15 #31 C1 #2 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028 H15 #31 C2_ #14 2.611 0.723 1.187 -0.464 0.000 3.633 0.027 H15 #31 O2_ #15 2.455 0.580 1.053 -0.473 0.000 3.280 0.036 H15 #31 C6_ #22 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H15 #31 H13 #25 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H16 #32 C1 #2 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H16 #32 C6 #11 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H16 #32 C2_ #14 3.328 -0.015 0.083 -0.097 0.000 3.633 0.027 H16 #32 C6_ #22 2.577 0.770 1.256 -0.486 0.000 3.599 0.028 H16 #32 H13 #25 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022 H34 #33 C2_ #14 2.552 0.935 1.472 -0.537 0.000 3.633 0.027 H34 #33 O2_ #15 2.406 0.745 1.281 -0.536 0.000 3.280 0.036 H34 #33 C4_ #18 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027 H35 #34 C2_ #14 2.917 0.153 0.381 -0.228 0.000 3.633 0.027 H35 #34 O2_ #15 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036 H35 #34 C4_ #18 2.846 0.230 0.498 -0.267 0.000 3.633 0.027 H35 #34 O4_ #19 2.972 -0.014 0.124 -0.137 0.000 3.280 0.036 H36 #35 C2_ #14 3.299 -0.011 0.092 -0.103 0.000 3.633 0.027 H36 #35 C4_ #18 2.588 0.802 1.293 -0.492 0.000 3.633 0.027 H36 #35 O4_ #19 2.418 0.702 1.222 -0.520 0.000 3.280 0.036 H6_ #36 N1 #1 3.491 -0.029 0.038 -0.068 0.000 3.563 0.030 H6_ #36 C5 #9 2.633 0.599 1.023 -0.424 0.000 3.599 0.028 H6_ #36 F5 #10 2.826 -0.035 0.079 -0.113 0.000 2.981 0.040 H6_ #36 C1_ #13 2.605 0.680 1.133 -0.454 0.000 3.599 0.028 H6_ #36 C2_ #14 3.354 -0.018 0.075 -0.092 0.000 3.633 0.027 H6_ #36 N3_ #16 3.819 -0.026 0.012 -0.038 0.000 3.563 0.030 H6_ #36 C4_ #18 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H6_ #36 F5_ #21 2.538 0.059 0.287 -0.228 0.000 2.981 0.040 H6_ #36 H6 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H6_ #36 H14 #30 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022 H6_ #36 H16 #32 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CONFAM ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6 N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 28 H5 #10 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HNCS H5 #10 HNCS OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430 N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.370 H5 #10 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.68386 Bond Stretching 0.34810 Angle Bending 6.36138 Out-of-Plane Bending 0.00000 Stretch-Bend -0.21806 Bond Torsion Rotatable Bonds 0.83807 Ring Bonds 0.00000 Total Torsion 0.83807 Nonbonded vdW Repulsion 10.51414 vdW Attraction -4.68867 Net vdW 5.82546 Electrostatic -57.83881 RMS gradient = 1.69E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 16 3 0 1.654 1.665 -0.011 0.045 4.735 C1 #2 O1 #4 3 6 0 1.352 1.355 -0.003 0.005 5.801 C1 #2 N1 #5 3 10 0 1.353 1.369 -0.016 0.116 5.829 C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.159 5.047 C2 #3 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H2 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 N1 #5 H4 #9 10 28 0 1.010 1.015 -0.005 0.012 6.663 N1 #5 H5 #10 10 28 0 1.010 1.015 -0.005 0.010 6.663 TOTAL BOND STRAIN ENERGY = 0.3481 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #2 O1 16 3 6 0 126.203 116.317 9.886 2.531 1.269 S1 C1 #2 N1 16 3 10 0 122.831 123.150 -0.319 0.002 1.005 O1 C1 #2 N1 6 3 10 0 110.966 112.187 -1.221 0.046 1.405 O1 C2 #3 H1 6 1 5 0 110.564 108.577 1.987 0.067 0.781 O1 C2 #3 H2 6 1 5 0 110.560 108.577 1.983 0.066 0.781 O1 C2 #3 H3 6 1 5 0 107.531 108.577 -1.046 0.019 0.781 H1 C2 #3 H2 5 1 5 0 111.641 108.836 2.805 0.087 0.516 H1 C2 #3 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516 H2 C2 #3 H3 5 1 5 0 108.201 108.836 -0.635 0.005 0.516 C1 O1 #4 C2 3 6 1 0 121.624 108.055 13.569 3.373 0.923 C1 N1 #5 H4 3 10 28 0 119.862 120.277 -0.415 0.002 0.575 C1 N1 #5 H5 3 10 28 0 120.377 120.277 0.100 0.000 0.575 H4 N1 #5 H5 28 10 28 0 119.761 115.630 4.131 0.158 0.435 TOTAL ANGLE STRAIN ENERGY = 6.3614 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #2 O1 16 3 6 0 126.203 9.886 -0.011 -0.141 0.500 O1 C1 #2 S1 6 3 16 0 126.203 9.886 -0.003 -0.026 0.300 S1 C1 #2 N1 16 3 10 0 122.831 -0.319 -0.011 0.005 0.500 N1 C1 #2 S1 10 3 16 0 122.831 -0.319 -0.016 0.004 0.300 O1 C1 #2 N1 6 3 10 0 110.966 -1.221 -0.003 0.003 0.300 N1 C1 #2 O1 10 3 6 0 110.966 -1.221 -0.016 0.015 0.300 O1 C2 #3 H1 6 1 5 0 110.564 1.987 0.021 0.046 0.436 H1 C2 #3 O1 5 1 6 0 110.564 1.987 0.001 0.000 0.013 O1 C2 #3 H2 6 1 5 0 110.560 1.983 0.021 0.046 0.436 H2 C2 #3 O1 5 1 6 0 110.560 1.983 0.001 0.000 0.013 O1 C2 #3 H3 6 1 5 0 107.531 -1.046 0.021 -0.024 0.436 H3 C2 #3 O1 5 1 6 0 107.531 -1.046 0.001 0.000 0.013 H1 C2 #3 H2 5 1 5 0 111.641 2.805 0.001 0.001 0.115 H2 C2 #3 H1 5 1 5 0 111.641 2.805 0.001 0.001 0.115 H1 C2 #3 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115 H3 C2 #3 H1 5 1 5 0 108.197 -0.639 0.001 0.000 0.115 H2 C2 #3 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 H3 C2 #3 H2 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 C1 O1 #4 C2 3 6 1 0 121.624 13.569 -0.003 -0.030 0.252 C2 O1 #4 C1 1 6 3 0 121.624 13.569 0.021 -0.111 -0.153 C1 N1 #5 H4 3 10 28 0 119.862 -0.415 -0.016 0.002 0.137 H4 N1 #5 C1 28 10 3 0 119.862 -0.415 -0.005 0.000 0.066 C1 N1 #5 H5 3 10 28 0 120.377 0.100 -0.016 -0.001 0.137 H5 N1 #5 C1 28 10 3 0 120.377 0.100 -0.005 0.000 0.066 H4 N1 #5 H5 28 10 28 0 119.761 4.131 -0.005 -0.004 0.081 H5 N1 #5 H4 28 10 28 0 119.761 4.131 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2181 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 O1 N1 #5 16 3 6 10 0.000 0.000 0.130 S1 C1 N1 O1 #4 16 3 10 6 0.000 0.000 0.130 O1 C1 N1 S1 #1 6 3 10 16 0.000 0.000 0.130 C1 N1 H4 H5 #10 3 10 28 28 0.000 0.000 -0.019 C1 N1 H5 H4 #9 3 10 28 28 0.000 0.000 -0.019 H4 N1 H5 C1 #2 28 10 28 3 0.000 0.000 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 O1 #4 C2 16 3 6 1 0 0.001 0.000 0.000 5.500 0.000 S1 C1 #2 N1 #5 H4 16 3 10 28 0 -179.997 0.000 0.000 6.000 0.000 S1 C1 #2 N1 #5 H5 16 3 10 28 0 -0.001 0.000 0.000 6.000 0.000 C1 O1 #4 C2 #3 H1 3 6 1 5 0 62.074 0.419 0.572 0.000 -0.304 C1 O1 #4 C2 #3 H2 3 6 1 5 0 -62.078 0.419 0.572 0.000 -0.304 C1 O1 #4 C2 #3 H3 3 6 1 5 0 179.997 0.000 0.572 0.000 -0.304 C2 O1 #4 C1 #2 N1 1 6 3 10 0 -179.999 0.000 0.000 5.500 0.000 O1 C1 #2 N1 #5 H4 6 3 10 28 0 0.004 0.000 0.000 6.000 0.000 O1 C1 #2 N1 #5 H5 6 3 10 28 0 180.000 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8381 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -51.175 5.825 10.514 -4.689 -57.839 0.838 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #3 S1 #1 3.085 3.831 6.078 -2.247 -8.453 4.372 0.118 N1 #5 C2 #3 3.592 -0.040 0.205 -0.245 -15.318 3.914 0.070 H1 #6 S1 #1 3.051 0.782 1.346 -0.563 0.000 4.159 0.038 H1 #6 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027 H2 #7 S1 #1 3.051 0.782 1.346 -0.564 0.000 4.159 0.038 H2 #7 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027 H3 #8 S1 #1 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038 H3 #8 C1 #2 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027 H4 #9 O1 #4 2.371 -0.018 0.032 -0.049 -16.369 2.469 0.019 H5 #10 S1 #1 2.808 -0.026 0.044 -0.070 -12.251 2.912 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CONLIA RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1 C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5 H18 #25 5 H19 #26 5 H20 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC H18 #25 HC H19 #26 HC H20 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503 C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503 C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.26758 Bond Stretching 4.17165 Angle Bending 6.35121 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13486 Bond Torsion Rotatable Bonds 0.01097 Ring Bonds 5.19706 Total Torsion 5.20804 Nonbonded vdW Repulsion 46.57433 vdW Attraction -26.52132 Net vdW 20.05301 Electrostatic 4.34881 RMS gradient = 1.16E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 34 1 0 1.529 1.480 0.049 0.602 3.844 N1 #1 C3 #5 34 1 0 1.504 1.480 0.024 0.151 3.844 N1 #1 C5 #6 34 1 0 1.530 1.480 0.050 0.629 3.844 N1 #1 C6 #7 34 1 0 1.527 1.480 0.047 0.555 3.844 N2 #2 C2 #4 34 1 0 1.534 1.480 0.054 0.732 3.844 N2 #2 C3 #5 34 1 0 1.509 1.480 0.029 0.220 3.844 N2 #2 C7 #8 34 1 0 1.532 1.480 0.052 0.670 3.844 N2 #2 C8 #9 34 1 0 1.526 1.480 0.046 0.540 3.844 C1 #3 C2 #4 1 1 0 1.522 1.508 0.014 0.057 4.258 C1 #3 H1 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #3 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #4 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #5 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #6 H10 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #6 H11 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #7 H13 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #7 H14 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H15 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H16 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H17 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H18 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H19 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H20 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1717 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 1 34 1 0 105.682 112.251 -6.569 0.853 0.862 C1 N1 #1 C5 1 34 1 0 110.938 112.251 -1.313 0.033 0.862 C1 N1 #1 C6 1 34 1 0 110.624 112.251 -1.627 0.051 0.862 C3 N1 #1 C5 1 34 1 0 110.782 112.251 -1.469 0.041 0.862 C3 N1 #1 C6 1 34 1 0 111.094 112.251 -1.157 0.025 0.862 C5 N1 #1 C6 1 34 1 0 107.756 112.251 -4.495 0.394 0.862 C2 N2 #2 C3 1 34 1 0 106.741 112.251 -5.510 0.596 0.862 C2 N2 #2 C7 1 34 1 0 110.293 112.251 -1.958 0.073 0.862 C2 N2 #2 C8 1 34 1 0 110.666 112.251 -1.585 0.048 0.862 C3 N2 #2 C7 1 34 1 0 110.267 112.251 -1.984 0.075 0.862 C3 N2 #2 C8 1 34 1 0 111.114 112.251 -1.137 0.025 0.862 C7 N2 #2 C8 1 34 1 0 107.782 112.251 -4.469 0.389 0.862 N1 C1 #3 C2 34 1 1 0 104.091 106.493 -2.402 0.152 1.179 N1 C1 #3 H1 34 1 5 0 107.829 106.224 1.605 0.049 0.872 N1 C1 #3 H2 34 1 5 0 109.935 106.224 3.711 0.256 0.872 C2 C1 #3 H1 1 1 5 0 110.645 110.549 0.096 0.000 0.636 C2 C1 #3 H2 1 1 5 0 114.020 110.549 3.471 0.164 0.636 H1 C1 #3 H2 5 1 5 0 110.010 108.836 1.174 0.015 0.516 N2 C2 #4 C1 34 1 1 0 104.338 106.493 -2.155 0.122 1.179 N2 C2 #4 H3 34 1 5 0 107.964 106.224 1.740 0.057 0.872 N2 C2 #4 H4 34 1 5 0 110.023 106.224 3.799 0.269 0.872 C1 C2 #4 H3 1 1 5 0 110.810 110.549 0.261 0.001 0.636 C1 C2 #4 H4 1 1 5 0 113.784 110.549 3.235 0.143 0.636 H3 C2 #4 H4 5 1 5 0 109.665 108.836 0.829 0.008 0.516 N1 C3 #5 N2 34 1 34 0 107.527 109.167 -1.640 0.073 1.216 N1 C3 #5 H5 34 1 5 0 109.478 106.224 3.254 0.198 0.872 N1 C3 #5 H6 34 1 5 0 109.951 106.224 3.727 0.259 0.872 N2 C3 #5 H5 34 1 5 0 109.266 106.224 3.042 0.173 0.872 N2 C3 #5 H6 34 1 5 0 110.539 106.224 4.315 0.345 0.872 H5 C3 #5 H6 5 1 5 0 110.035 108.836 1.199 0.016 0.516 N1 C5 #6 H9 34 1 5 0 108.332 106.224 2.108 0.084 0.872 N1 C5 #6 H10 34 1 5 0 108.358 106.224 2.134 0.086 0.872 N1 C5 #6 H11 34 1 5 0 108.703 106.224 2.479 0.115 0.872 H9 C5 #6 H10 5 1 5 0 110.505 108.836 1.669 0.031 0.516 H9 C5 #6 H11 5 1 5 0 110.464 108.836 1.628 0.030 0.516 H10 C5 #6 H11 5 1 5 0 110.408 108.836 1.572 0.028 0.516 N1 C6 #7 H12 34 1 5 0 108.286 106.224 2.062 0.080 0.872 N1 C6 #7 H13 34 1 5 0 108.223 106.224 1.999 0.075 0.872 N1 C6 #7 H14 34 1 5 0 108.586 106.224 2.362 0.105 0.872 H12 C6 #7 H13 5 1 5 0 110.909 108.836 2.073 0.048 0.516 H12 C6 #7 H14 5 1 5 0 110.405 108.836 1.569 0.028 0.516 H13 C6 #7 H14 5 1 5 0 110.350 108.836 1.514 0.026 0.516 N2 C7 #8 H15 34 1 5 0 108.390 106.224 2.166 0.088 0.872 N2 C7 #8 H16 34 1 5 0 108.344 106.224 2.120 0.085 0.872 N2 C7 #8 H17 34 1 5 0 108.335 106.224 2.111 0.084 0.872 H15 C7 #8 H16 5 1 5 0 110.471 108.836 1.635 0.030 0.516 H15 C7 #8 H17 5 1 5 0 110.655 108.836 1.819 0.037 0.516 H16 C7 #8 H17 5 1 5 0 110.562 108.836 1.726 0.033 0.516 N2 C8 #9 H18 34 1 5 0 108.445 106.224 2.221 0.093 0.872 N2 C8 #9 H19 34 1 5 0 108.352 106.224 2.128 0.085 0.872 N2 C8 #9 H20 34 1 5 0 108.257 106.224 2.033 0.078 0.872 H18 C8 #9 H19 5 1 5 0 110.414 108.836 1.578 0.028 0.516 H18 C8 #9 H20 5 1 5 0 110.452 108.836 1.616 0.029 0.516 H19 C8 #9 H20 5 1 5 0 110.837 108.836 2.001 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 6.3512 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 1 34 1 0 105.682 -6.569 0.049 -0.163 0.202 C3 N1 #1 C1 1 34 1 0 105.682 -6.569 0.024 -0.080 0.202 C1 N1 #1 C5 1 34 1 0 110.938 -1.313 0.049 -0.033 0.202 C5 N1 #1 C1 1 34 1 0 110.938 -1.313 0.050 -0.033 0.202 C1 N1 #1 C6 1 34 1 0 110.624 -1.627 0.049 -0.040 0.202 C6 N1 #1 C1 1 34 1 0 110.624 -1.627 0.047 -0.039 0.202 C3 N1 #1 C5 1 34 1 0 110.782 -1.469 0.024 -0.018 0.202 C5 N1 #1 C3 1 34 1 0 110.782 -1.469 0.050 -0.037 0.202 C3 N1 #1 C6 1 34 1 0 111.094 -1.157 0.024 -0.014 0.202 C6 N1 #1 C3 1 34 1 0 111.094 -1.157 0.047 -0.028 0.202 C5 N1 #1 C6 1 34 1 0 107.756 -4.495 0.050 -0.114 0.202 C6 N1 #1 C5 1 34 1 0 107.756 -4.495 0.047 -0.107 0.202 C2 N2 #2 C3 1 34 1 0 106.741 -5.510 0.054 -0.152 0.202 C3 N2 #2 C2 1 34 1 0 106.741 -5.510 0.029 -0.081 0.202 C2 N2 #2 C7 1 34 1 0 110.293 -1.958 0.054 -0.054 0.202 C7 N2 #2 C2 1 34 1 0 110.293 -1.958 0.052 -0.051 0.202 C2 N2 #2 C8 1 34 1 0 110.666 -1.585 0.054 -0.044 0.202 C8 N2 #2 C2 1 34 1 0 110.666 -1.585 0.046 -0.037 0.202 C3 N2 #2 C7 1 34 1 0 110.267 -1.984 0.029 -0.029 0.202 C7 N2 #2 C3 1 34 1 0 110.267 -1.984 0.052 -0.052 0.202 C3 N2 #2 C8 1 34 1 0 111.114 -1.137 0.029 -0.017 0.202 C8 N2 #2 C3 1 34 1 0 111.114 -1.137 0.046 -0.027 0.202 C7 N2 #2 C8 1 34 1 0 107.782 -4.469 0.052 -0.117 0.202 C8 N2 #2 C7 1 34 1 0 107.782 -4.469 0.046 -0.105 0.202 N1 C1 #3 C2 34 1 1 0 104.091 -2.402 0.049 -0.129 0.436 C2 C1 #3 N1 1 1 34 0 104.091 -2.402 0.014 -0.020 0.236 N1 C1 #3 H1 34 1 5 0 107.829 1.605 0.049 0.067 0.342 H1 C1 #3 N1 5 1 34 0 107.829 1.605 0.003 0.000 -0.003 N1 C1 #3 H2 34 1 5 0 109.935 3.711 0.049 0.156 0.342 H2 C1 #3 N1 5 1 34 0 109.935 3.711 0.001 0.000 -0.003 C2 C1 #3 H1 1 1 5 0 110.645 0.096 0.014 0.001 0.227 H1 C1 #3 C2 5 1 1 0 110.645 0.096 0.003 0.000 0.070 C2 C1 #3 H2 1 1 5 0 114.020 3.471 0.014 0.027 0.227 H2 C1 #3 C2 5 1 1 0 114.020 3.471 0.001 0.001 0.070 H1 C1 #3 H2 5 1 5 0 110.010 1.174 0.003 0.001 0.115 H2 C1 #3 H1 5 1 5 0 110.010 1.174 0.001 0.000 0.115 N2 C2 #4 C1 34 1 1 0 104.338 -2.155 0.054 -0.128 0.436 C1 C2 #4 N2 1 1 34 0 104.338 -2.155 0.014 -0.018 0.236 N2 C2 #4 H3 34 1 5 0 107.964 1.740 0.054 0.081 0.342 H3 C2 #4 N2 5 1 34 0 107.964 1.740 0.002 0.000 -0.003 N2 C2 #4 H4 34 1 5 0 110.023 3.799 0.054 0.177 0.342 H4 C2 #4 N2 5 1 34 0 110.023 3.799 0.001 0.000 -0.003 C1 C2 #4 H3 1 1 5 0 110.810 0.261 0.014 0.002 0.227 H3 C2 #4 C1 5 1 1 0 110.810 0.261 0.002 0.000 0.070 C1 C2 #4 H4 1 1 5 0 113.784 3.235 0.014 0.026 0.227 H4 C2 #4 C1 5 1 1 0 113.784 3.235 0.001 0.001 0.070 H3 C2 #4 H4 5 1 5 0 109.665 0.829 0.002 0.001 0.115 H4 C2 #4 H3 5 1 5 0 109.665 0.829 0.001 0.000 0.115 N1 C3 #5 N2 34 1 34 0 107.527 -1.640 0.024 -0.030 0.300 N2 C3 #5 N1 34 1 34 0 107.527 -1.640 0.029 -0.036 0.300 N1 C3 #5 H5 34 1 5 0 109.478 3.254 0.024 0.067 0.342 H5 C3 #5 N1 5 1 34 0 109.478 3.254 0.003 0.000 -0.003 N1 C3 #5 H6 34 1 5 0 109.951 3.727 0.024 0.077 0.342 H6 C3 #5 N1 5 1 34 0 109.951 3.727 0.003 0.000 -0.003 N2 C3 #5 H5 34 1 5 0 109.266 3.042 0.029 0.076 0.342 H5 C3 #5 N2 5 1 34 0 109.266 3.042 0.003 0.000 -0.003 N2 C3 #5 H6 34 1 5 0 110.539 4.315 0.029 0.108 0.342 H6 C3 #5 N2 5 1 34 0 110.539 4.315 0.003 0.000 -0.003 H5 C3 #5 H6 5 1 5 0 110.035 1.199 0.003 0.001 0.115 H6 C3 #5 H5 5 1 5 0 110.035 1.199 0.003 0.001 0.115 N1 C5 #6 H9 34 1 5 0 108.332 2.108 0.050 0.091 0.342 H9 C5 #6 N1 5 1 34 0 108.332 2.108 0.001 0.000 -0.003 N1 C5 #6 H10 34 1 5 0 108.358 2.134 0.050 0.092 0.342 H10 C5 #6 N1 5 1 34 0 108.358 2.134 0.001 0.000 -0.003 N1 C5 #6 H11 34 1 5 0 108.703 2.479 0.050 0.107 0.342 H11 C5 #6 N1 5 1 34 0 108.703 2.479 0.000 0.000 -0.003 H9 C5 #6 H10 5 1 5 0 110.505 1.669 0.001 0.000 0.115 H10 C5 #6 H9 5 1 5 0 110.505 1.669 0.001 0.001 0.115 H9 C5 #6 H11 5 1 5 0 110.464 1.628 0.001 0.000 0.115 H11 C5 #6 H9 5 1 5 0 110.464 1.628 0.000 0.000 0.115 H10 C5 #6 H11 5 1 5 0 110.408 1.572 0.001 0.001 0.115 H11 C5 #6 H10 5 1 5 0 110.408 1.572 0.000 0.000 0.115 N1 C6 #7 H12 34 1 5 0 108.286 2.062 0.047 0.083 0.342 H12 C6 #7 N1 5 1 34 0 108.286 2.062 0.001 0.000 -0.003 N1 C6 #7 H13 34 1 5 0 108.223 1.999 0.047 0.081 0.342 H13 C6 #7 N1 5 1 34 0 108.223 1.999 0.001 0.000 -0.003 N1 C6 #7 H14 34 1 5 0 108.586 2.362 0.047 0.095 0.342 H14 C6 #7 N1 5 1 34 0 108.586 2.362 0.001 0.000 -0.003 H12 C6 #7 H13 5 1 5 0 110.909 2.073 0.001 0.001 0.115 H13 C6 #7 H12 5 1 5 0 110.909 2.073 0.001 0.001 0.115 H12 C6 #7 H14 5 1 5 0 110.405 1.569 0.001 0.000 0.115 H14 C6 #7 H12 5 1 5 0 110.405 1.569 0.001 0.001 0.115 H13 C6 #7 H14 5 1 5 0 110.350 1.514 0.001 0.000 0.115 H14 C6 #7 H13 5 1 5 0 110.350 1.514 0.001 0.001 0.115 N2 C7 #8 H15 34 1 5 0 108.390 2.166 0.052 0.096 0.342 H15 C7 #8 N2 5 1 34 0 108.390 2.166 0.001 0.000 -0.003 N2 C7 #8 H16 34 1 5 0 108.344 2.120 0.052 0.094 0.342 H16 C7 #8 N2 5 1 34 0 108.344 2.120 0.001 0.000 -0.003 N2 C7 #8 H17 34 1 5 0 108.335 2.111 0.052 0.094 0.342 H17 C7 #8 N2 5 1 34 0 108.335 2.111 0.001 0.000 -0.003 H15 C7 #8 H16 5 1 5 0 110.471 1.635 0.001 0.000 0.115 H16 C7 #8 H15 5 1 5 0 110.471 1.635 0.001 0.000 0.115 H15 C7 #8 H17 5 1 5 0 110.655 1.819 0.001 0.000 0.115 H17 C7 #8 H15 5 1 5 0 110.655 1.819 0.001 0.001 0.115 H16 C7 #8 H17 5 1 5 0 110.562 1.726 0.001 0.000 0.115 H17 C7 #8 H16 5 1 5 0 110.562 1.726 0.001 0.001 0.115 N2 C8 #9 H18 34 1 5 0 108.445 2.221 0.046 0.088 0.342 H18 C8 #9 N2 5 1 34 0 108.445 2.221 0.001 0.000 -0.003 N2 C8 #9 H19 34 1 5 0 108.352 2.128 0.046 0.085 0.342 H19 C8 #9 N2 5 1 34 0 108.352 2.128 0.001 0.000 -0.003 N2 C8 #9 H20 34 1 5 0 108.257 2.033 0.046 0.081 0.342 H20 C8 #9 N2 5 1 34 0 108.257 2.033 0.001 0.000 -0.003 H18 C8 #9 H19 5 1 5 0 110.414 1.578 0.001 0.000 0.115 H19 C8 #9 H18 5 1 5 0 110.414 1.578 0.001 0.000 0.115 H18 C8 #9 H20 5 1 5 0 110.452 1.616 0.001 0.000 0.115 H20 C8 #9 H18 5 1 5 0 110.452 1.616 0.001 0.000 0.115 H19 C8 #9 H20 5 1 5 0 110.837 2.001 0.001 0.001 0.115 H20 C8 #9 H19 5 1 5 0 110.837 2.001 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1349 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 N2 34 1 1 34 5 -33.553 0.550 0.200 -0.800 1.500 N1 C1 #3 C2 #4 H3 34 1 1 5 0 82.404 -0.044 0.692 -0.530 0.278 N1 C1 #3 C2 #4 H4 34 1 1 5 0 -153.477 0.045 0.692 -0.530 0.278 N1 C3 #5 N2 #2 C2 34 1 34 1 5 -3.298 0.197 0.000 0.000 0.198 N1 C3 #5 N2 #2 C7 34 1 34 1 0 116.513 0.248 0.000 0.000 0.250 N1 C3 #5 N2 #2 C8 34 1 34 1 0 -124.043 0.247 0.000 0.000 0.250 N2 C2 #4 C1 #3 H1 34 1 1 5 0 82.036 -0.043 0.692 -0.530 0.278 N2 C2 #4 C1 #3 H2 34 1 1 5 0 -153.336 0.045 0.692 -0.530 0.278 N2 C3 #5 N1 #1 C1 34 1 34 1 5 -17.702 0.158 0.000 0.000 0.198 N2 C3 #5 N1 #1 C5 34 1 34 1 0 102.533 0.201 0.000 0.000 0.250 N2 C3 #5 N1 #1 C6 34 1 34 1 0 -137.731 0.200 0.000 0.000 0.250 C1 N1 #1 C3 #5 H5 1 34 1 5 0 100.900 0.190 0.000 0.000 0.247 C1 N1 #1 C3 #5 H6 1 34 1 5 0 -138.103 0.196 0.000 0.000 0.247 C1 N1 #1 C5 #6 H9 1 34 1 5 0 -60.615 0.000 0.000 0.000 0.247 C1 N1 #1 C5 #6 H10 1 34 1 5 0 179.468 0.000 0.000 0.000 0.247 C1 N1 #1 C5 #6 H11 1 34 1 5 0 59.453 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H12 1 34 1 5 0 -178.498 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H13 1 34 1 5 0 61.204 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H14 1 34 1 5 0 -58.596 0.000 0.000 0.000 0.247 C1 C2 #4 N2 #2 C3 1 1 34 1 5 23.009 0.134 0.000 0.000 0.198 C1 C2 #4 N2 #2 C7 1 1 34 1 0 -96.785 0.168 0.000 0.000 0.250 C1 C2 #4 N2 #2 C8 1 1 34 1 0 144.040 0.163 0.000 0.000 0.250 C2 N2 #2 C3 #5 H5 1 34 1 5 0 -122.037 0.246 0.000 0.000 0.247 C2 N2 #2 C3 #5 H6 1 34 1 5 0 116.731 0.245 0.000 0.000 0.247 C2 N2 #2 C7 #8 H15 1 34 1 5 0 58.013 0.001 0.000 0.000 0.247 C2 N2 #2 C7 #8 H16 1 34 1 5 0 -61.889 0.001 0.000 0.000 0.247 C2 N2 #2 C7 #8 H17 1 34 1 5 0 178.131 0.001 0.000 0.000 0.247 C2 N2 #2 C8 #9 H18 1 34 1 5 0 -60.467 0.000 0.000 0.000 0.247 C2 N2 #2 C8 #9 H19 1 34 1 5 0 179.664 0.000 0.000 0.000 0.247 C2 N2 #2 C8 #9 H20 1 34 1 5 0 59.394 0.000 0.000 0.000 0.247 C2 C1 #3 N1 #1 C3 1 1 34 1 5 31.923 0.089 0.000 0.000 0.198 C2 C1 #3 N1 #1 C5 1 1 34 1 0 -88.209 0.113 0.000 0.000 0.250 C2 C1 #3 N1 #1 C6 1 1 34 1 0 152.260 0.110 0.000 0.000 0.250 C3 N1 #1 C1 #3 H1 1 34 1 5 0 -85.631 0.095 0.000 0.000 0.247 C3 N1 #1 C1 #3 H2 1 34 1 5 0 154.435 0.095 0.000 0.000 0.247 C3 N1 #1 C5 #6 H9 1 34 1 5 0 -177.664 0.001 0.000 0.000 0.247 C3 N1 #1 C5 #6 H10 1 34 1 5 0 62.418 0.001 0.000 0.000 0.247 C3 N1 #1 C5 #6 H11 1 34 1 5 0 -57.596 0.001 0.000 0.000 0.247 C3 N1 #1 C6 #7 H12 1 34 1 5 0 -61.450 0.000 0.000 0.000 0.247 C3 N1 #1 C6 #7 H13 1 34 1 5 0 178.251 0.001 0.000 0.000 0.247 C3 N1 #1 C6 #7 H14 1 34 1 5 0 58.452 0.000 0.000 0.000 0.247 C3 N2 #2 C2 #4 H3 1 34 1 5 0 -94.918 0.155 0.000 0.000 0.247 C3 N2 #2 C2 #4 H4 1 34 1 5 0 145.433 0.153 0.000 0.000 0.247 C3 N2 #2 C7 #8 H15 1 34 1 5 0 -59.627 0.000 0.000 0.000 0.247 C3 N2 #2 C7 #8 H16 1 34 1 5 0 -179.529 0.000 0.000 0.000 0.247 C3 N2 #2 C7 #8 H17 1 34 1 5 0 60.491 0.000 0.000 0.000 0.247 C3 N2 #2 C8 #9 H18 1 34 1 5 0 57.936 0.001 0.000 0.000 0.247 C3 N2 #2 C8 #9 H19 1 34 1 5 0 -61.934 0.001 0.000 0.000 0.247 C3 N2 #2 C8 #9 H20 1 34 1 5 0 177.797 0.001 0.000 0.000 0.247 C5 N1 #1 C1 #3 H1 1 34 1 5 0 154.237 0.096 0.000 0.000 0.247 C5 N1 #1 C1 #3 H2 1 34 1 5 0 34.302 0.096 0.000 0.000 0.247 C5 N1 #1 C3 #5 H5 1 34 1 5 0 -138.865 0.191 0.000 0.000 0.247 C5 N1 #1 C3 #5 H6 1 34 1 5 0 -17.868 0.197 0.000 0.000 0.247 C5 N1 #1 C6 #7 H12 1 34 1 5 0 60.073 0.000 0.000 0.000 0.247 C5 N1 #1 C6 #7 H13 1 34 1 5 0 -60.226 0.000 0.000 0.000 0.247 C5 N1 #1 C6 #7 H14 1 34 1 5 0 179.975 0.000 0.000 0.000 0.247 C6 N1 #1 C1 #3 H1 1 34 1 5 0 34.706 0.093 0.000 0.000 0.247 C6 N1 #1 C1 #3 H2 1 34 1 5 0 -85.228 0.093 0.000 0.000 0.247 C6 N1 #1 C3 #5 H5 1 34 1 5 0 -19.129 0.190 0.000 0.000 0.247 C6 N1 #1 C3 #5 H6 1 34 1 5 0 101.868 0.195 0.000 0.000 0.247 C6 N1 #1 C5 #6 H9 1 34 1 5 0 60.619 0.000 0.000 0.000 0.247 C6 N1 #1 C5 #6 H10 1 34 1 5 0 -59.299 0.000 0.000 0.000 0.247 C6 N1 #1 C5 #6 H11 1 34 1 5 0 -179.314 0.000 0.000 0.000 0.247 C7 N2 #2 C2 #4 H3 1 34 1 5 0 145.287 0.154 0.000 0.000 0.247 C7 N2 #2 C2 #4 H4 1 34 1 5 0 25.638 0.151 0.000 0.000 0.247 C7 N2 #2 C3 #5 H5 1 34 1 5 0 -2.226 0.246 0.000 0.000 0.247 C7 N2 #2 C3 #5 H6 1 34 1 5 0 -123.458 0.245 0.000 0.000 0.247 C7 N2 #2 C8 #9 H18 1 34 1 5 0 178.854 0.000 0.000 0.000 0.247 C7 N2 #2 C8 #9 H19 1 34 1 5 0 58.985 0.000 0.000 0.000 0.247 C7 N2 #2 C8 #9 H20 1 34 1 5 0 -61.285 0.000 0.000 0.000 0.247 C8 N2 #2 C2 #4 H3 1 34 1 5 0 26.113 0.148 0.000 0.000 0.247 C8 N2 #2 C2 #4 H4 1 34 1 5 0 -93.536 0.146 0.000 0.000 0.247 C8 N2 #2 C3 #5 H5 1 34 1 5 0 117.219 0.246 0.000 0.000 0.247 C8 N2 #2 C3 #5 H6 1 34 1 5 0 -4.014 0.244 0.000 0.000 0.247 C8 N2 #2 C7 #8 H15 1 34 1 5 0 178.927 0.000 0.000 0.000 0.247 C8 N2 #2 C7 #8 H16 1 34 1 5 0 59.024 0.000 0.000 0.000 0.247 C8 N2 #2 C7 #8 H17 1 34 1 5 0 -60.956 0.000 0.000 0.000 0.247 H1 C1 #3 C2 #4 H3 5 1 1 5 0 -162.007 -0.061 0.284 -1.386 0.314 H1 C1 #3 C2 #4 H4 5 1 1 5 0 -37.888 -0.175 0.284 -1.386 0.314 H2 C1 #3 C2 #4 H3 5 1 1 5 0 -37.379 -0.158 0.284 -1.386 0.314 H2 C1 #3 C2 #4 H4 5 1 1 5 0 86.740 -1.101 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.2080 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.413 20.053 46.574 -26.521 4.349 0.011 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 N2 #2 3.357 0.081 0.461 -0.380 -37.215 3.914 0.070 C5 #6 C2 #4 3.174 0.353 0.903 -0.550 19.546 3.938 0.068 C6 #7 N2 #2 3.664 -0.054 0.161 -0.215 -34.136 3.914 0.070 C6 #7 C2 #4 3.728 -0.058 0.136 -0.194 16.680 3.938 0.068 C7 #8 N1 #1 3.489 -0.004 0.292 -0.295 -35.821 3.914 0.070 C7 #8 C1 #3 3.272 0.192 0.644 -0.452 18.970 3.938 0.068 C7 #8 C6 #7 4.328 -0.053 0.020 -0.073 19.189 3.938 0.068 C8 #9 N1 #1 3.561 -0.031 0.228 -0.259 -35.111 3.914 0.070 C8 #9 C1 #3 3.691 -0.054 0.153 -0.207 16.844 3.938 0.068 C8 #9 C5 #6 3.991 -0.067 0.057 -0.124 20.792 3.938 0.068 H1 #10 N2 #2 2.842 0.186 0.445 -0.258 0.000 3.563 0.030 H1 #10 C3 #5 2.848 0.200 0.456 -0.256 0.000 3.599 0.028 H1 #10 C5 #6 3.410 -0.024 0.055 -0.080 0.000 3.599 0.028 H1 #10 C6 #7 2.540 0.908 1.442 -0.533 0.000 3.599 0.028 H1 #10 C7 #8 3.186 0.003 0.127 -0.124 0.000 3.599 0.028 H2 #11 N2 #2 3.372 -0.026 0.060 -0.085 0.000 3.563 0.030 H2 #11 C3 #5 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #11 C5 #6 2.582 0.753 1.233 -0.480 0.000 3.599 0.028 H2 #11 C6 #7 2.968 0.094 0.290 -0.197 0.000 3.599 0.028 H3 #12 N1 #1 2.839 0.189 0.449 -0.260 0.000 3.563 0.030 H3 #12 C3 #5 2.959 0.100 0.300 -0.201 0.000 3.599 0.028 H3 #12 C5 #6 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H3 #12 C7 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H3 #12 C8 #9 2.503 1.064 1.650 -0.585 0.000 3.599 0.028 H3 #12 H1 #10 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H3 #12 H2 #11 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H4 #13 N1 #1 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H4 #13 C3 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H4 #13 C7 #8 2.532 0.939 1.482 -0.544 0.000 3.599 0.028 H4 #13 C8 #9 3.044 0.050 0.217 -0.167 0.000 3.599 0.028 H4 #13 H1 #10 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H4 #13 H2 #11 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022 H5 #14 C1 #3 3.003 0.072 0.253 -0.182 0.000 3.599 0.028 H5 #14 C2 #4 3.192 0.002 0.124 -0.123 0.000 3.599 0.028 H5 #14 C5 #6 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #14 C6 #7 2.483 1.156 1.772 -0.615 0.000 3.599 0.028 H5 #14 C7 #8 2.435 1.413 2.110 -0.697 0.000 3.599 0.028 H5 #14 C8 #9 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028 H5 #14 H1 #10 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #15 C1 #3 3.277 -0.013 0.091 -0.104 0.000 3.599 0.028 H6 #15 C2 #4 3.166 0.008 0.137 -0.129 0.000 3.599 0.028 H6 #15 C5 #6 2.483 1.160 1.777 -0.617 0.000 3.599 0.028 H6 #15 C6 #7 3.096 0.029 0.178 -0.149 0.000 3.599 0.028 H6 #15 C7 #8 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H6 #15 C8 #9 2.477 1.188 1.814 -0.626 0.000 3.599 0.028 H9 #16 C1 #3 2.743 0.353 0.679 -0.327 0.000 3.599 0.028 H9 #16 C2 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028 H9 #16 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #16 C6 #7 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 H9 #16 H2 #11 2.381 0.123 0.304 -0.181 0.000 2.970 0.022 H10 #17 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H10 #17 C3 #5 2.739 0.359 0.688 -0.329 0.000 3.599 0.028 H10 #17 C6 #7 2.670 0.503 0.891 -0.388 0.000 3.599 0.028 H10 #17 H6 #15 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H11 #18 N2 #2 3.140 0.007 0.142 -0.135 0.000 3.563 0.030 H11 #18 C1 #3 2.738 0.360 0.690 -0.330 0.000 3.599 0.028 H11 #18 C2 #4 2.876 0.170 0.411 -0.241 0.000 3.599 0.028 H11 #18 C3 #5 2.705 0.425 0.781 -0.357 0.000 3.599 0.028 H11 #18 C6 #7 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H11 #18 C8 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028 H11 #18 H2 #11 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022 H11 #18 H3 #12 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H11 #18 H6 #15 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H12 #19 C1 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H12 #19 C3 #5 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H12 #19 C5 #6 2.674 0.492 0.876 -0.384 0.000 3.599 0.028 H12 #19 H5 #14 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H12 #19 H6 #15 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022 H12 #19 H9 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H12 #19 H10 #17 2.407 0.102 0.270 -0.169 0.000 2.970 0.022 H13 #20 C1 #3 2.737 0.363 0.693 -0.331 0.000 3.599 0.028 H13 #20 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H13 #20 C5 #6 2.675 0.492 0.875 -0.383 0.000 3.599 0.028 H13 #20 H1 #10 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022 H13 #20 H2 #11 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022 H13 #20 H9 #16 2.419 0.092 0.256 -0.164 0.000 2.970 0.022 H13 #20 H10 #17 3.003 -0.021 0.019 -0.040 0.000 2.970 0.022 H14 #21 N2 #2 3.687 -0.028 0.019 -0.048 0.000 3.563 0.030 H14 #21 C1 #3 2.721 0.392 0.736 -0.343 0.000 3.599 0.028 H14 #21 C2 #4 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028 H14 #21 C3 #5 2.714 0.407 0.757 -0.350 0.000 3.599 0.028 H14 #21 C5 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H14 #21 H1 #10 2.312 0.199 0.417 -0.219 0.000 2.970 0.022 H14 #21 H5 #14 2.322 0.187 0.400 -0.213 0.000 2.970 0.022 H15 #22 N1 #1 3.364 -0.025 0.062 -0.087 0.000 3.563 0.030 H15 #22 C1 #3 3.008 0.069 0.250 -0.180 0.000 3.599 0.028 H15 #22 C2 #4 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H15 #22 C3 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028 H15 #22 C6 #7 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028 H15 #22 C8 #9 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028 H15 #22 H1 #10 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H15 #22 H4 #13 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H15 #22 H5 #14 2.412 0.098 0.265 -0.167 0.000 2.970 0.022 H16 #23 C1 #3 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028 H16 #23 C2 #4 2.746 0.347 0.670 -0.324 0.000 3.599 0.028 H16 #23 C3 #5 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H16 #23 C8 #9 2.669 0.506 0.895 -0.389 0.000 3.599 0.028 H16 #23 H4 #13 2.375 0.129 0.313 -0.184 0.000 2.970 0.022 H17 #24 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H17 #24 C3 #5 2.718 0.399 0.744 -0.346 0.000 3.599 0.028 H17 #24 C8 #9 2.685 0.468 0.842 -0.374 0.000 3.599 0.028 H17 #24 H5 #14 2.393 0.113 0.289 -0.175 0.000 2.970 0.022 H18 #25 N1 #1 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030 H18 #25 C1 #3 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H18 #25 C2 #4 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H18 #25 C3 #5 2.710 0.414 0.767 -0.352 0.000 3.599 0.028 H18 #25 C5 #6 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H18 #25 C7 #8 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H18 #25 H3 #12 2.326 0.181 0.392 -0.210 0.000 2.970 0.022 H18 #25 H6 #15 2.392 0.114 0.290 -0.176 0.000 2.970 0.022 H18 #25 H11 #18 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H19 #26 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H19 #26 C3 #5 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H19 #26 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028 H19 #26 H6 #15 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H19 #26 H16 #23 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H19 #26 H17 #24 2.415 0.096 0.261 -0.165 0.000 2.970 0.022 H20 #27 C2 #4 2.726 0.383 0.722 -0.339 0.000 3.599 0.028 H20 #27 C3 #5 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H20 #27 C7 #8 2.685 0.467 0.841 -0.374 0.000 3.599 0.028 H20 #27 H3 #12 2.642 0.000 0.092 -0.093 0.000 2.970 0.022 H20 #27 H4 #13 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022 H20 #27 H16 #23 2.417 0.094 0.259 -0.165 0.000 2.970 0.022 H20 #27 H17 #24 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CORDOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32 O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5 H71 #21 5 H81 #22 5 H91 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC H71 #21 HC H81 #22 HC H91 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456 C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650 O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150 H71 #21 0.150 H81 #22 0.150 H91 #23 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000 H71 #21 0.000 H81 #22 0.000 H91 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.69573 Bond Stretching 1.99817 Angle Bending 4.84523 Out-of-Plane Bending 0.03195 Stretch-Bend 0.73867 Bond Torsion Rotatable Bonds 6.01268 Ring Bonds 0.02143 Total Torsion 6.03411 Nonbonded vdW Repulsion 47.54859 vdW Attraction -26.25878 Net vdW 21.28981 Electrostatic 22.75778 RMS gradient = 1.32E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 18 1 0 1.780 1.772 0.008 0.015 3.258 S1 #1 C2 #4 18 1 0 1.790 1.772 0.018 0.072 3.258 S1 #1 O1 #12 18 32 0 1.454 1.450 0.004 0.014 10.748 S1 #1 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748 CL1 #2 C2 #4 12 1 0 1.787 1.773 0.014 0.039 2.974 C1 #3 H11 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #3 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #3 H13 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766 C2 #4 C3 #5 1 3 0 1.514 1.492 0.022 0.142 4.190 C2 #4 H21 #18 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3 #5 C4 #6 3 37 1 1.492 1.457 0.035 0.360 4.488 C3 #5 O3 #14 3 7 0 1.232 1.222 0.010 0.099 12.950 C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.242 5.573 C4 #6 C9 #11 37 37 0 1.402 1.374 0.028 0.296 5.573 C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573 C5 #7 H51 #19 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.159 5.573 C6 #8 H61 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.140 5.573 C7 #9 H71 #21 37 5 0 1.087 1.084 0.003 0.005 5.306 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.175 5.573 C8 #10 H81 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #11 H91 #23 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 1.9982 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 18 1 0 105.961 101.166 4.795 0.599 1.230 C1 S1 #1 O1 1 18 32 0 105.444 107.066 -1.622 0.084 1.446 C1 S1 #1 O2 1 18 32 0 107.238 107.066 0.172 0.001 1.446 C2 S1 #1 O1 1 18 32 0 107.352 107.066 0.286 0.003 1.446 C2 S1 #1 O2 1 18 32 0 110.007 107.066 2.941 0.268 1.446 O1 S1 #1 O2 32 18 32 0 119.944 120.924 -0.980 0.033 1.569 S1 C1 #3 H11 18 1 5 0 109.914 106.855 3.059 0.133 0.663 S1 C1 #3 H12 18 1 5 0 107.735 106.855 0.880 0.011 0.663 S1 C1 #3 H13 18 1 5 0 108.973 106.855 2.118 0.064 0.663 H11 C1 #3 H12 5 1 5 0 109.120 108.836 0.284 0.001 0.516 H11 C1 #3 H13 5 1 5 0 111.457 108.836 2.621 0.076 0.516 H12 C1 #3 H13 5 1 5 0 109.565 108.836 0.729 0.006 0.516 S1 C2 #4 CL1 18 1 12 0 109.944 104.827 5.117 0.719 1.299 S1 C2 #4 C3 18 1 3 0 110.089 108.119 1.970 0.094 1.120 S1 C2 #4 H21 18 1 5 0 108.896 106.855 2.041 0.060 0.663 CL1 C2 #4 C3 12 1 3 0 110.359 106.064 4.295 0.446 1.136 CL1 C2 #4 H21 12 1 5 0 106.326 108.162 -1.836 0.052 0.698 C3 C2 #4 H21 3 1 5 0 111.150 108.385 2.765 0.107 0.650 C2 C3 #5 C4 1 3 37 1 119.627 115.191 4.436 0.439 1.051 C2 C3 #5 O3 1 3 7 0 123.500 124.410 -0.910 0.017 0.938 C4 C3 #5 O3 37 3 7 1 116.842 119.968 -3.126 0.161 0.734 C3 C4 #6 C5 3 37 37 1 122.583 114.475 8.108 1.085 0.798 C3 C4 #6 C9 3 37 37 1 117.886 114.475 3.411 0.199 0.798 C5 C4 #6 C9 37 37 37 0 119.504 119.977 -0.473 0.003 0.669 C4 C5 #7 C6 37 37 37 0 119.904 119.977 -0.073 0.000 0.669 C4 C5 #7 H51 37 37 5 0 122.273 120.571 1.702 0.035 0.563 C6 C5 #7 H51 37 37 5 0 117.824 120.571 -2.747 0.095 0.563 C5 C6 #8 C7 37 37 37 0 120.289 119.977 0.312 0.001 0.669 C5 C6 #8 H61 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C7 C6 #8 H61 37 37 5 0 119.728 120.571 -0.843 0.009 0.563 C6 C7 #9 C8 37 37 37 0 120.018 119.977 0.041 0.000 0.669 C6 C7 #9 H71 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C8 C7 #9 H71 37 37 5 0 119.951 120.571 -0.620 0.005 0.563 C7 C8 #10 C9 37 37 37 0 119.924 119.977 -0.053 0.000 0.669 C7 C8 #10 H81 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C9 C8 #10 H81 37 37 5 0 119.942 120.571 -0.629 0.005 0.563 C4 C9 #11 C8 37 37 37 0 120.350 119.977 0.373 0.002 0.669 C4 C9 #11 H91 37 37 5 0 120.346 120.571 -0.225 0.001 0.563 C8 C9 #11 H91 37 37 5 0 119.304 120.571 -1.267 0.020 0.563 TOTAL ANGLE STRAIN ENERGY = 4.8452 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 18 1 0 105.961 4.795 0.008 0.002 0.023 C2 S1 #1 C1 1 18 1 0 105.961 4.795 0.018 0.005 0.023 C1 S1 #1 O1 1 18 32 0 105.444 -1.622 0.008 0.003 -0.091 O1 S1 #1 C1 32 18 1 0 105.444 -1.622 0.004 -0.007 0.390 C1 S1 #1 O2 1 18 32 0 107.238 0.172 0.008 0.000 -0.091 O2 S1 #1 C1 32 18 1 0 107.238 0.172 0.001 0.000 0.390 C2 S1 #1 O1 1 18 32 0 107.352 0.286 0.018 -0.001 -0.091 O1 S1 #1 C2 32 18 1 0 107.352 0.286 0.004 0.001 0.390 C2 S1 #1 O2 1 18 32 0 110.007 2.941 0.018 -0.012 -0.091 O2 S1 #1 C2 32 18 1 0 110.007 2.941 0.001 0.002 0.390 O1 S1 #1 O2 32 18 32 0 119.944 -0.980 0.004 -0.004 0.404 O2 S1 #1 O1 32 18 32 0 119.944 -0.980 0.001 -0.001 0.404 S1 C1 #3 H11 18 1 5 0 109.914 3.059 0.008 0.014 0.218 H11 C1 #3 S1 5 1 18 0 109.914 3.059 -0.002 -0.002 0.121 S1 C1 #3 H12 18 1 5 0 107.735 0.880 0.008 0.004 0.218 H12 C1 #3 S1 5 1 18 0 107.735 0.880 0.000 0.000 0.121 S1 C1 #3 H13 18 1 5 0 108.973 2.118 0.008 0.009 0.218 H13 C1 #3 S1 5 1 18 0 108.973 2.118 -0.001 -0.001 0.121 H11 C1 #3 H12 5 1 5 0 109.120 0.284 -0.002 0.000 0.115 H12 C1 #3 H11 5 1 5 0 109.120 0.284 0.000 0.000 0.115 H11 C1 #3 H13 5 1 5 0 111.457 2.621 -0.002 -0.002 0.115 H13 C1 #3 H11 5 1 5 0 111.457 2.621 -0.001 -0.001 0.115 H12 C1 #3 H13 5 1 5 0 109.565 0.729 0.000 0.000 0.115 H13 C1 #3 H12 5 1 5 0 109.565 0.729 -0.001 0.000 0.115 S1 C2 #4 CL1 18 1 12 0 109.944 5.117 0.018 0.115 0.500 CL1 C2 #4 S1 12 1 18 0 109.944 5.117 0.014 0.088 0.500 S1 C2 #4 C3 18 1 3 0 110.089 1.970 0.018 0.044 0.500 C3 C2 #4 S1 3 1 18 0 110.089 1.970 0.022 0.033 0.300 S1 C2 #4 H21 18 1 5 0 108.896 2.041 0.018 0.020 0.218 H21 C2 #4 S1 5 1 18 0 108.896 2.041 -0.001 -0.001 0.121 CL1 C2 #4 C3 12 1 3 0 110.359 4.295 0.014 0.074 0.500 C3 C2 #4 CL1 3 1 12 0 110.359 4.295 0.022 0.072 0.300 CL1 C2 #4 H21 12 1 5 0 106.326 -1.836 0.014 -0.024 0.380 H21 C2 #4 CL1 5 1 12 0 106.326 -1.836 -0.001 0.000 -0.018 C3 C2 #4 H21 3 1 5 0 111.150 2.765 0.022 0.024 0.157 H21 C2 #4 C3 5 1 3 0 111.150 2.765 -0.001 -0.001 0.115 C2 C3 #5 C4 1 3 37 2 119.627 4.436 0.022 0.054 0.217 C4 C3 #5 C2 37 3 1 2 119.627 4.436 0.035 0.080 0.207 C2 C3 #5 O3 1 3 7 0 123.500 -0.910 0.022 -0.008 0.154 O3 C3 #5 C2 7 3 1 0 123.500 -0.910 0.010 -0.020 0.856 C4 C3 #5 O3 37 3 7 2 116.842 -3.126 0.035 -0.002 0.007 O3 C3 #5 C4 7 3 37 2 116.842 -3.126 0.010 -0.058 0.707 C3 C4 #6 C5 3 37 37 1 122.583 8.108 0.035 0.126 0.179 C5 C4 #6 C3 37 37 3 1 122.583 8.108 0.025 0.111 0.217 C3 C4 #6 C9 3 37 37 1 117.886 3.411 0.035 0.053 0.179 C9 C4 #6 C3 37 37 3 1 117.886 3.411 0.028 0.052 0.217 C5 C4 #6 C9 37 37 37 0 119.504 -0.473 0.025 0.012 -0.411 C9 C4 #6 C5 37 37 37 0 119.504 -0.473 0.028 0.014 -0.411 C4 C5 #7 C6 37 37 37 0 119.904 -0.073 0.025 0.002 -0.411 C6 C5 #7 C4 37 37 37 0 119.904 -0.073 0.024 0.002 -0.411 C4 C5 #7 H51 37 37 5 0 122.273 1.702 0.025 0.027 0.250 H51 C5 #7 C4 5 37 37 0 122.273 1.702 0.001 0.001 0.279 C6 C5 #7 H51 37 37 5 0 117.824 -2.747 0.024 -0.041 0.250 H51 C5 #7 C6 5 37 37 0 117.824 -2.747 0.001 -0.002 0.279 C5 C6 #8 C7 37 37 37 0 120.289 0.312 0.024 -0.008 -0.411 C7 C6 #8 C5 37 37 37 0 120.289 0.312 0.020 -0.007 -0.411 C5 C6 #8 H61 37 37 5 0 119.982 -0.589 0.024 -0.009 0.250 H61 C6 #8 C5 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279 C7 C6 #8 H61 37 37 5 0 119.728 -0.843 0.020 -0.011 0.250 H61 C6 #8 C7 5 37 37 0 119.728 -0.843 0.004 -0.002 0.279 C6 C7 #9 C8 37 37 37 0 120.018 0.041 0.020 -0.001 -0.411 C8 C7 #9 C6 37 37 37 0 120.018 0.041 0.019 -0.001 -0.411 C6 C7 #9 H71 37 37 5 0 120.031 -0.540 0.020 -0.007 0.250 H71 C7 #9 C6 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279 C8 C7 #9 H71 37 37 5 0 119.951 -0.620 0.019 -0.007 0.250 H71 C7 #9 C8 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279 C7 C8 #10 C9 37 37 37 0 119.924 -0.053 0.019 0.001 -0.411 C9 C8 #10 C7 37 37 37 0 119.924 -0.053 0.021 0.001 -0.411 C7 C8 #10 H81 37 37 5 0 120.134 -0.437 0.019 -0.005 0.250 H81 C8 #10 C7 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279 C9 C8 #10 H81 37 37 5 0 119.942 -0.629 0.021 -0.008 0.250 H81 C8 #10 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279 C4 C9 #11 C8 37 37 37 0 120.350 0.373 0.028 -0.011 -0.411 C8 C9 #11 C4 37 37 37 0 120.350 0.373 0.021 -0.008 -0.411 C4 C9 #11 H91 37 37 5 0 120.346 -0.225 0.028 -0.004 0.250 H91 C9 #11 C4 5 37 37 0 120.346 -0.225 0.005 -0.001 0.279 C8 C9 #11 H91 37 37 5 0 119.304 -1.267 0.021 -0.017 0.250 H91 C9 #11 C8 5 37 37 0 119.304 -1.267 0.005 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7387 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C3 C4 O3 #14 1 3 37 7 -1.722 0.009 0.138 C2 C3 O3 C4 #6 1 3 7 37 1.795 0.010 0.138 C4 C3 O3 C2 #4 37 3 7 1 -1.678 0.009 0.138 C3 C4 C5 C9 #11 3 37 37 37 -1.654 0.002 0.027 C3 C4 C9 C5 #7 3 37 37 37 1.577 0.001 0.027 C5 C4 C9 C3 #5 37 37 37 3 -1.601 0.002 0.027 C4 C5 C6 H51 #19 37 37 37 5 0.112 0.000 0.015 C4 C5 H51 C6 #8 37 37 5 37 -0.115 0.000 0.015 C6 C5 H51 C4 #6 37 37 5 37 0.110 0.000 0.015 C5 C6 C7 H61 #20 37 37 37 5 -0.112 0.000 0.015 C5 C6 H61 C7 #9 37 37 5 37 0.111 0.000 0.015 C7 C6 H61 C5 #7 37 37 5 37 -0.111 0.000 0.015 C6 C7 C8 H71 #21 37 37 37 5 0.000 0.000 0.015 C6 C7 H71 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C7 H71 C6 #8 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H81 #22 37 37 37 5 0.000 0.000 0.015 C7 C8 H81 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C8 H81 C7 #9 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H91 #23 37 37 37 5 0.269 0.000 0.015 C4 C9 H91 C8 #10 37 37 5 37 -0.269 0.000 0.015 C8 C9 H91 C4 #6 37 37 5 37 0.266 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0319 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #4 C3 #5 C4 18 1 3 37 2 64.294 0.410 0.000 0.500 0.350 S1 C2 #4 C3 #5 O3 18 1 3 7 0 -117.772 0.712 0.000 0.400 0.400 CL1 C2 #4 S1 #1 C1 12 1 18 1 0 40.383 0.024 0.000 0.000 0.100 CL1 C2 #4 S1 #1 O1 12 1 18 32 0 152.689 0.043 0.000 0.000 0.100 CL1 C2 #4 S1 #1 O2 12 1 18 32 0 -75.221 0.015 0.000 0.000 0.100 CL1 C2 #4 C3 #5 C4 12 1 3 37 2 -174.165 0.013 0.000 0.500 0.350 CL1 C2 #4 C3 #5 O3 12 1 3 7 0 3.770 0.398 0.000 0.400 0.400 C1 S1 #1 C2 #4 C3 1 18 1 3 0 162.171 0.020 0.000 0.000 0.100 C1 S1 #1 C2 #4 H21 1 18 1 5 0 -75.739 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H11 1 18 1 5 0 -71.644 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H12 1 18 1 5 0 169.565 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H13 1 18 1 5 0 50.766 0.000 0.000 0.000 0.000 C2 C3 #5 C4 #6 C5 1 3 37 37 1 31.912 0.678 0.000 2.428 0.000 C2 C3 #5 C4 #6 C9 1 3 37 37 1 -149.959 0.609 0.000 2.428 0.000 C3 C2 #4 S1 #1 O1 3 1 18 32 0 -85.523 0.038 0.000 0.000 0.100 C3 C2 #4 S1 #1 O2 3 1 18 32 0 46.568 0.012 0.000 0.000 0.100 C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.320 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #7 H51 3 37 37 5 0 -0.548 0.001 0.000 7.000 0.000 C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.340 0.001 0.000 7.000 0.000 C3 C4 #6 C9 #11 H91 3 37 37 5 0 0.971 0.002 0.000 7.000 0.000 C4 C3 #5 C2 #4 H21 37 3 1 5 2 -56.451 0.000 0.000 0.000 0.056 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.550 0.001 0.000 7.000 0.000 C4 C5 #7 C6 #8 H61 37 37 37 5 0 179.321 0.001 0.000 7.000 0.000 C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.404 0.000 0.000 7.000 0.000 C4 C9 #11 C8 #10 H81 37 37 37 5 0 -179.531 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 O3 37 37 3 7 1 -146.157 0.700 0.000 2.256 0.000 C5 C4 #6 C9 #11 C8 37 37 37 37 0 -1.152 0.003 0.000 7.000 0.000 C5 C4 #6 C9 #11 H91 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.205 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H71 37 37 37 5 0 179.846 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 C9 37 37 37 37 0 1.220 0.003 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.277 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H81 37 37 37 5 0 -179.788 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H51 37 37 37 5 0 179.324 0.001 0.000 7.000 0.000 C7 C8 #10 C9 #11 H91 37 37 37 5 0 -179.904 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H61 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000 C9 C4 #6 C3 #5 O3 37 37 3 7 1 31.971 0.632 0.000 2.256 0.000 C9 C4 #6 C5 #7 H51 37 37 37 5 0 -178.648 0.004 0.000 7.000 0.000 C9 C8 #10 C7 #9 H71 37 37 37 5 0 -179.773 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #3 H11 32 18 1 5 0 174.726 0.012 0.000 0.585 0.388 O1 S1 #1 C1 #3 H12 32 18 1 5 0 55.934 0.406 0.000 0.585 0.388 O1 S1 #1 C1 #3 H13 32 18 1 5 0 -62.865 0.465 0.000 0.585 0.388 O1 S1 #1 C2 #4 H21 32 18 1 5 0 36.567 0.336 0.000 0.585 0.388 O2 S1 #1 C1 #3 H11 32 18 1 5 0 45.828 0.352 0.000 0.585 0.388 O2 S1 #1 C1 #3 H12 32 18 1 5 0 -72.963 0.578 0.000 0.585 0.388 O2 S1 #1 C1 #3 H13 32 18 1 5 0 168.238 0.060 0.000 0.585 0.388 O2 S1 #1 C2 #4 H21 32 18 1 5 0 168.657 0.056 0.000 0.585 0.388 O3 C3 #5 C2 #4 H21 7 3 1 5 0 121.484 -0.558 0.659 -1.407 0.308 H51 C5 #7 C6 #8 H61 5 37 37 5 0 -0.805 0.001 0.000 7.000 0.000 H61 C6 #8 C7 #9 H71 5 37 37 5 0 -0.026 0.000 0.000 7.000 0.000 H71 C7 #9 C8 #10 H81 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000 H81 C8 #10 C9 #11 H91 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.0341 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 50.060 21.290 47.549 -26.259 22.758 6.013 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 CL1 #2 3.117 1.315 2.723 -1.408 -2.399 4.017 0.136 C3 #5 C1 #3 4.174 -0.062 0.034 -0.096 2.622 3.961 0.068 C4 #6 S1 #1 3.291 0.749 1.860 -1.111 7.001 4.100 0.133 C4 #6 CL1 #2 4.131 -0.136 0.141 -0.278 -1.489 4.142 0.136 C5 #7 S1 #1 3.624 0.021 0.618 -0.597 -14.774 4.100 0.133 C5 #7 CL1 #2 4.771 -0.086 0.021 -0.108 2.996 4.142 0.136 C5 #7 C2 #4 3.074 0.960 1.785 -0.826 -5.455 4.075 0.067 C6 #8 S1 #1 4.752 -0.082 0.019 -0.101 -11.303 4.100 0.133 C6 #8 C2 #4 4.447 -0.054 0.021 -0.075 -5.053 4.075 0.067 C6 #8 C3 #5 3.808 -0.048 0.167 -0.215 -4.094 4.095 0.067 C7 #9 C3 #5 4.289 -0.062 0.037 -0.099 -4.853 4.095 0.067 C7 #9 C4 #6 2.799 3.907 5.743 -1.836 -1.130 4.193 0.068 C8 #10 C3 #5 3.772 -0.041 0.188 -0.229 -4.133 4.095 0.067 C8 #10 C5 #7 2.796 3.940 5.786 -1.846 1.969 4.193 0.068 C9 #11 S1 #1 4.262 -0.126 0.081 -0.207 -12.586 4.100 0.133 C9 #11 C2 #4 3.805 -0.050 0.158 -0.208 -4.421 4.075 0.067 C9 #11 C6 #8 2.787 4.073 5.960 -1.886 1.975 4.193 0.068 O1 #12 CL1 #2 4.113 -0.121 0.065 -0.186 11.277 3.888 0.135 O1 #12 C3 #5 3.342 0.032 0.360 -0.328 -20.179 3.823 0.068 O1 #12 C4 #6 3.313 0.150 0.556 -0.407 -5.532 3.955 0.064 O1 #12 C5 #7 3.110 0.509 1.121 -0.612 10.247 3.955 0.064 O1 #12 C6 #8 3.974 -0.064 0.061 -0.125 8.046 3.955 0.064 O1 #12 C9 #11 4.309 -0.052 0.021 -0.073 7.428 3.955 0.064 O2 #13 CL1 #2 3.449 0.008 0.595 -0.587 13.418 3.888 0.135 O2 #13 C3 #5 3.015 0.514 1.151 -0.637 -22.332 3.823 0.068 O2 #13 C4 #6 3.598 -0.028 0.210 -0.239 -5.101 3.955 0.064 O2 #13 C5 #7 4.317 -0.052 0.021 -0.072 7.415 3.955 0.064 O2 #13 C9 #11 4.138 -0.060 0.036 -0.096 7.730 3.955 0.064 O3 #14 S1 #1 3.658 -0.125 0.200 -0.325 -41.712 3.784 0.130 O3 #14 CL1 #2 2.891 1.936 3.565 -1.628 13.999 3.845 0.128 O3 #14 C5 #7 3.550 -0.023 0.207 -0.231 5.915 3.916 0.061 O3 #14 C8 #10 4.153 -0.054 0.028 -0.083 6.755 3.916 0.061 O3 #14 C9 #11 2.783 1.824 2.931 -1.107 7.517 3.916 0.061 O3 #14 O2 #13 3.620 -0.075 0.061 -0.136 33.524 3.559 0.076 H11 #15 CL1 #2 2.823 0.681 1.301 -0.620 0.000 3.713 0.053 H11 #15 C2 #4 3.145 0.013 0.149 -0.135 0.000 3.599 0.028 H11 #15 O1 #12 3.511 -0.032 0.020 -0.053 0.000 3.368 0.034 H11 #15 O2 #13 2.767 0.124 0.372 -0.247 0.000 3.368 0.034 H12 #16 CL1 #2 4.192 -0.037 0.011 -0.047 0.000 3.713 0.053 H12 #16 C2 #4 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028 H12 #16 O1 #12 2.769 0.123 0.369 -0.246 0.000 3.368 0.034 H12 #16 O2 #13 2.937 0.019 0.187 -0.168 0.000 3.368 0.034 H13 #17 CL1 #2 3.168 0.073 0.368 -0.295 0.000 3.713 0.053 H13 #17 C2 #4 2.947 0.109 0.314 -0.206 0.000 3.599 0.028 H13 #17 O1 #12 2.841 0.067 0.275 -0.208 0.000 3.368 0.034 H13 #17 O2 #13 3.516 -0.032 0.020 -0.052 0.000 3.368 0.034 H21 #18 C1 #3 3.171 0.007 0.135 -0.128 0.000 3.599 0.028 H21 #18 C4 #6 2.873 0.335 0.632 -0.297 0.000 3.793 0.025 H21 #18 C5 #7 2.866 0.347 0.649 -0.302 0.000 3.793 0.025 H21 #18 O1 #12 2.708 0.188 0.472 -0.284 0.000 3.368 0.034 H21 #18 O2 #13 3.557 -0.031 0.017 -0.048 0.000 3.368 0.034 H21 #18 O3 #14 3.144 -0.033 0.062 -0.095 0.000 3.280 0.036 H21 #18 H13 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H51 #19 S1 #1 3.466 -0.048 0.102 -0.150 15.438 3.643 0.054 H51 #19 C2 #4 2.824 0.229 0.500 -0.271 7.906 3.599 0.028 H51 #19 C3 #5 2.802 0.290 0.585 -0.295 5.537 3.633 0.027 H51 #19 C7 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H51 #19 C8 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H51 #19 C9 #11 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H51 #19 O1 #12 2.866 0.052 0.248 -0.197 -11.101 3.368 0.034 H51 #19 H21 #18 2.259 0.279 0.533 -0.254 0.000 2.970 0.022 H61 #20 C4 #6 3.407 -0.005 0.094 -0.099 0.931 3.793 0.025 H61 #20 C8 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H61 #20 C9 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H61 #20 H51 #19 2.448 0.073 0.224 -0.151 2.243 2.970 0.022 H71 #21 C4 #6 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025 H71 #21 C5 #7 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H71 #21 C9 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H71 #21 H61 #20 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H81 #22 C4 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H81 #22 C5 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H81 #22 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H81 #22 H71 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H91 #23 C3 #5 2.677 0.537 0.933 -0.396 5.793 3.633 0.027 H91 #23 C5 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H91 #23 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H91 #23 C7 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H91 #23 O3 #14 2.533 0.377 0.763 -0.386 -10.993 3.280 0.036 H91 #23 H81 #22 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CORWUB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10 C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726 C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000 C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -84.01803 Bond Stretching 0.32572 Angle Bending 8.24518 Out-of-Plane Bending 0.00000 Stretch-Bend -0.68696 Bond Torsion Rotatable Bonds 0.98100 Ring Bonds 0.00000 Total Torsion 0.98100 Nonbonded vdW Repulsion 12.71006 vdW Attraction -5.33806 Net vdW 7.37200 Electrostatic -100.25498 RMS gradient = 1.33E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519 S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519 C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466 N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829 N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663 C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950 C23 #5 H23 #8 3 5 0 1.099 1.101 -0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.3257 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S13 C13 #3 S23 72 41 72 0 123.387 130.128 -6.741 0.951 0.912 S13 C13 #3 N13 72 41 10 0 124.923 121.240 3.683 0.301 1.039 S23 C13 #3 N13 72 41 10 0 111.690 121.240 -9.550 2.216 1.039 C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098 C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560 C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575 N13 C23 #5 O13 10 3 7 0 122.225 127.152 -4.927 0.499 0.907 N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874 O13 C23 #5 H23 7 3 5 0 120.939 123.439 -2.500 0.093 0.670 TOTAL ANGLE STRAIN ENERGY = 8.2452 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S13 C13 #3 S23 72 41 72 0 123.387 -6.741 0.013 -0.113 0.500 S23 C13 #3 S13 72 41 72 0 123.387 -6.741 0.021 -0.182 0.500 S13 C13 #3 N13 72 41 10 0 124.923 3.683 0.013 0.062 0.500 N13 C13 #3 S13 10 41 72 0 124.923 3.683 0.003 0.008 0.300 S23 C13 #3 N13 72 41 10 0 111.690 -9.550 0.021 -0.258 0.500 N13 C13 #3 S23 10 41 72 0 111.690 -9.550 0.003 -0.020 0.300 C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300 C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300 C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.018 0.300 H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100 C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137 H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066 N13 C23 #5 O13 10 3 7 0 122.225 -4.927 -0.010 0.045 0.353 O13 C23 #5 N13 7 3 10 0 122.225 -4.927 0.008 -0.072 0.771 N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619 H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.002 -0.005 0.169 O13 C23 #5 H23 7 3 5 0 120.939 -2.500 0.008 -0.038 0.805 H23 C23 #5 O13 5 3 7 0 120.939 -2.500 -0.002 0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6870 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S13 C13 S23 N13 #4 72 41 72 10 0.000 0.000 0.180 S13 C13 N13 S23 #2 72 41 10 72 0.000 0.000 0.180 S23 C13 N13 S13 #1 72 41 10 72 0.000 0.000 0.180 C13 N13 C23 H13 #7 41 10 3 28 0.000 0.000 -0.030 C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 -0.030 C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 -0.030 N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102 N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102 O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.005 0.000 0.000 6.000 0.000 S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.999 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 C23 72 41 10 3 0 -179.999 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.005 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.996 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.007 0.000 0.000 6.000 0.000 O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.002 0.981 1.435 4.975 -0.454 H13 N13 #4 C23 #5 H23 28 10 3 5 0 179.999 0.000 -0.388 5.972 0.459 TOTAL TORSION STRAIN ENERGY = 0.9810 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -91.902 7.372 12.710 -5.338 -100.255 0.981 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119 C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119 O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.347 4.281 0.097 O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097 O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066 H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028 H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.141 2.443 0.019 H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.463 4.182 0.037 H23 #8 S23 #2 4.295 -0.036 0.027 -0.063 -3.439 4.182 0.037 H23 #8 C13 #3 2.638 0.641 1.076 -0.435 4.425 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COSFAR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5 H22 #17 5 H33 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC H22 #17 HC H33 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117 C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.08159 Bond Stretching 1.44987 Angle Bending 8.17156 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35543 Bond Torsion Rotatable Bonds -1.03879 Ring Bonds -0.46600 Total Torsion -1.50479 Nonbonded vdW Repulsion 32.38257 vdW Attraction -16.21805 Net vdW 16.16452 Electrostatic -23.84413 RMS gradient = 1.61E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C6 #9 15 37 0 1.769 1.765 0.004 0.004 3.565 S1 #1 C7 #10 15 3 0 1.774 1.748 0.026 0.167 3.536 O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950 N1 #3 C5 #8 10 37 0 1.409 1.395 0.014 0.076 5.482 N1 #3 C7 #10 10 3 0 1.387 1.369 0.018 0.138 5.829 N1 #3 C8 #11 10 1 0 1.442 1.436 0.006 0.010 4.664 C1 #4 C2 #5 37 37 0 1.396 1.374 0.022 0.188 5.573 C1 #4 C6 #9 37 37 0 1.386 1.374 0.012 0.054 5.573 C1 #4 H1 #12 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.310 5.573 C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573 C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.082 5.573 C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573 C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.4499 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.506 98.541 -7.035 1.489 1.308 C5 N1 #3 C7 37 10 3 0 115.108 118.596 -3.488 0.280 1.023 C5 N1 #3 C8 37 10 1 0 122.695 116.332 6.363 0.880 1.038 C7 N1 #3 C8 3 10 1 0 122.197 119.600 2.597 0.119 0.821 C2 C1 #4 C6 37 37 37 0 118.385 119.977 -1.592 0.038 0.669 C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563 C6 C1 #4 H1 37 37 5 0 120.998 120.571 0.427 0.002 0.563 C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669 C1 C2 #5 H2 37 37 5 0 119.799 120.571 -0.772 0.007 0.563 C3 C2 #5 H2 37 37 5 0 119.751 120.571 -0.820 0.008 0.563 C2 C3 #6 C4 37 37 37 0 120.655 119.977 0.678 0.007 0.669 C2 C3 #6 H3 37 37 5 0 119.579 120.571 -0.992 0.012 0.563 C4 C3 #6 H3 37 37 5 0 119.766 120.571 -0.805 0.008 0.563 C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669 C3 C4 #7 H4 37 37 5 0 119.618 120.571 -0.953 0.011 0.563 C5 C4 #7 H4 37 37 5 0 121.831 120.571 1.260 0.019 0.563 N1 C5 #8 C4 10 37 37 0 126.702 117.918 8.784 1.628 1.025 N1 C5 #8 C6 10 37 37 0 112.774 117.918 -5.144 0.616 1.025 C4 C5 #8 C6 37 37 37 0 120.524 119.977 0.547 0.004 0.669 S1 C6 #9 C1 15 37 37 0 127.686 121.037 6.649 0.698 0.755 S1 C6 #9 C5 15 37 37 0 110.880 121.037 -10.157 1.829 0.755 C1 C6 #9 C5 37 37 37 0 121.434 119.977 1.457 0.031 0.669 S1 C7 #10 O1 15 3 7 0 122.807 123.313 -0.506 0.006 1.101 S1 C7 #10 N1 15 3 10 0 109.733 112.206 -2.473 0.159 1.167 O1 C7 #10 N1 7 3 10 0 127.460 127.152 0.308 0.002 0.907 N1 C8 #11 H11 10 1 5 0 109.378 107.646 1.732 0.048 0.740 N1 C8 #11 H22 10 1 5 0 109.375 107.646 1.729 0.048 0.740 N1 C8 #11 H33 10 1 5 0 110.951 107.646 3.305 0.173 0.740 H11 C8 #11 H22 5 1 5 0 109.948 108.836 1.112 0.014 0.516 H11 C8 #11 H33 5 1 5 0 108.589 108.836 -0.247 0.001 0.516 H22 C8 #11 H33 5 1 5 0 108.585 108.836 -0.251 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 8.1716 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.506 -7.035 0.004 -0.020 0.300 C7 S1 #1 C6 3 15 37 0 91.506 -7.035 0.026 -0.140 0.300 C5 N1 #3 C7 37 10 3 0 115.108 -3.488 0.014 -0.037 0.300 C7 N1 #3 C5 3 10 37 0 115.108 -3.488 0.018 -0.049 0.300 C5 N1 #3 C8 37 10 1 0 122.695 6.363 0.014 0.068 0.300 C8 N1 #3 C5 1 10 37 0 122.695 6.363 0.006 0.027 0.300 C7 N1 #3 C8 3 10 1 0 122.197 2.597 0.018 0.041 0.340 C8 N1 #3 C7 1 10 3 0 122.197 2.597 0.006 -0.001 -0.021 C2 C1 #4 C6 37 37 37 0 118.385 -1.592 0.022 0.036 -0.411 C6 C1 #4 C2 37 37 37 0 118.385 -1.592 0.012 0.019 -0.411 C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250 H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.001 0.000 0.279 C6 C1 #4 H1 37 37 5 0 120.998 0.427 0.012 0.003 0.250 H1 C1 #4 C6 5 37 37 0 120.998 0.427 0.001 0.000 0.279 C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411 C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411 C1 C2 #5 H2 37 37 5 0 119.799 -0.772 0.022 -0.011 0.250 H2 C2 #5 C1 5 37 37 0 119.799 -0.772 0.004 -0.002 0.279 C3 C2 #5 H2 37 37 5 0 119.751 -0.820 0.029 -0.015 0.250 H2 C2 #5 C3 5 37 37 0 119.751 -0.820 0.004 -0.002 0.279 C2 C3 #6 C4 37 37 37 0 120.655 0.678 0.029 -0.020 -0.411 C4 C3 #6 C2 37 37 37 0 120.655 0.678 0.025 -0.017 -0.411 C2 C3 #6 H3 37 37 5 0 119.579 -0.992 0.029 -0.018 0.250 H3 C3 #6 C2 5 37 37 0 119.579 -0.992 0.004 -0.003 0.279 C4 C3 #6 H3 37 37 5 0 119.766 -0.805 0.025 -0.012 0.250 H3 C3 #6 C4 5 37 37 0 119.766 -0.805 0.004 -0.002 0.279 C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411 C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411 C3 C4 #7 H4 37 37 5 0 119.618 -0.953 0.025 -0.015 0.250 H4 C4 #7 C3 5 37 37 0 119.618 -0.953 0.000 0.000 0.279 C5 C4 #7 H4 37 37 5 0 121.831 1.260 0.015 0.012 0.250 H4 C4 #7 C5 5 37 37 0 121.831 1.260 0.000 0.000 0.279 N1 C5 #8 C4 10 37 37 0 126.702 8.784 0.014 0.093 0.300 C4 C5 #8 N1 37 37 10 0 126.702 8.784 0.015 0.096 0.300 N1 C5 #8 C6 10 37 37 0 112.774 -5.144 0.014 -0.055 0.300 C6 C5 #8 N1 37 37 10 0 112.774 -5.144 0.021 -0.082 0.300 C4 C5 #8 C6 37 37 37 0 120.524 0.547 0.015 -0.008 -0.411 C6 C5 #8 C4 37 37 37 0 120.524 0.547 0.021 -0.012 -0.411 S1 C6 #9 C1 15 37 37 0 127.686 6.649 0.004 0.041 0.650 C1 C6 #9 S1 37 37 15 0 127.686 6.649 0.012 0.051 0.259 S1 C6 #9 C5 15 37 37 0 110.880 -10.157 0.004 -0.063 0.650 C5 C6 #9 S1 37 37 15 0 110.880 -10.157 0.021 -0.141 0.259 C1 C6 #9 C5 37 37 37 0 121.434 1.457 0.012 -0.018 -0.411 C5 C6 #9 C1 37 37 37 0 121.434 1.457 0.021 -0.032 -0.411 S1 C7 #10 O1 15 3 7 0 122.807 -0.506 0.026 -0.017 0.500 O1 C7 #10 S1 7 3 15 0 122.807 -0.506 -0.001 0.000 0.300 S1 C7 #10 N1 15 3 10 0 109.733 -2.473 0.026 -0.082 0.500 N1 C7 #10 S1 10 3 15 0 109.733 -2.473 0.018 -0.034 0.300 O1 C7 #10 N1 7 3 10 0 127.460 0.308 -0.001 -0.001 0.771 N1 C7 #10 O1 10 3 7 0 127.460 0.308 0.018 0.005 0.353 N1 C8 #11 H11 10 1 5 0 109.378 1.732 0.006 0.006 0.261 H11 C8 #11 N1 5 1 10 0 109.378 1.732 0.001 0.000 0.043 N1 C8 #11 H22 10 1 5 0 109.375 1.729 0.006 0.006 0.261 H22 C8 #11 N1 5 1 10 0 109.375 1.729 0.001 0.000 0.043 N1 C8 #11 H33 10 1 5 0 110.951 3.305 0.006 0.012 0.261 H33 C8 #11 N1 5 1 10 0 110.951 3.305 0.001 0.000 0.043 H11 C8 #11 H22 5 1 5 0 109.948 1.112 0.001 0.000 0.115 H22 C8 #11 H11 5 1 5 0 109.948 1.112 0.001 0.000 0.115 H11 C8 #11 H33 5 1 5 0 108.589 -0.247 0.001 0.000 0.115 H33 C8 #11 H11 5 1 5 0 108.589 -0.247 0.001 0.000 0.115 H22 C8 #11 H33 5 1 5 0 108.585 -0.251 0.001 0.000 0.115 H33 C8 #11 H22 5 1 5 0 108.585 -0.251 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3554 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 N1 C7 C8 #11 37 10 3 1 0.000 0.000 -0.020 C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 -0.020 C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 -0.020 C2 C1 C6 H1 #12 37 37 37 5 0.000 0.000 0.015 C2 C1 H1 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C1 H1 C2 #5 37 37 5 37 0.000 0.000 0.015 C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 N1 C5 C4 C6 #9 10 37 37 37 0.000 0.000 0.035 N1 C5 C6 C4 #7 10 37 37 37 0.000 0.000 0.035 C4 C5 C6 N1 #3 37 37 37 10 0.000 0.000 0.035 S1 C6 C1 C5 #8 15 37 37 37 0.000 0.000 0.025 S1 C6 C5 C1 #4 15 37 37 37 0.000 0.000 0.025 C1 C6 C5 S1 #1 37 37 37 15 0.000 0.000 0.025 S1 C7 O1 N1 #3 15 3 7 10 0.000 0.000 0.130 S1 C7 N1 O1 #2 15 3 10 7 0.000 0.000 0.130 O1 C7 N1 S1 #1 7 3 10 15 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C6 #9 C1 #4 C2 15 37 37 37 0 180.000 0.000 0.000 7.000 0.000 S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.003 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.000 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.000 0.000 0.000 6.000 0.000 S1 C7 #10 N1 #3 C8 15 3 10 1 0 -180.000 0.000 0.000 6.000 0.000 O1 C7 #10 S1 #1 C6 7 3 15 37 0 179.999 0.000 0.000 1.423 0.000 O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.998 0.000 0.000 6.000 0.000 O1 C7 #10 N1 #3 C8 7 3 10 1 0 0.002 -0.466 -0.319 6.294 -0.147 N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000 N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.005 0.000 0.000 7.000 0.000 N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N1 C7 #10 S1 #1 C6 10 3 15 37 0 0.000 0.000 0.000 1.423 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.999 0.000 0.000 1.300 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.999 0.000 0.000 6.000 0.000 C4 C5 #8 N1 #3 C8 37 37 10 1 0 -0.002 0.000 0.000 6.000 0.000 C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.233 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.235 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.998 0.000 0.000 0.000 0.300 C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C6 #9 S1 #1 C7 37 37 15 3 0 0.000 0.000 0.000 1.300 0.000 C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C6 C5 #8 N1 #3 C7 37 37 10 3 0 0.000 0.000 0.000 6.000 0.000 C6 C5 #8 N1 #3 C8 37 37 10 1 0 179.999 0.000 0.000 6.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.766 0.520 -2.099 1.363 0.021 C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.766 0.520 -2.099 1.363 0.021 C7 N1 #3 C8 #11 H33 3 10 1 5 0 -0.003 -2.078 -2.099 1.363 0.021 H1 C1 #4 C2 #5 H2 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.5048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.718 16.165 32.383 -16.218 -23.844 -1.039 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068 C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134 C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068 C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134 C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068 C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134 C4 #7 C1 #4 2.823 3.586 5.322 -1.737 1.950 4.193 0.068 C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061 C5 #8 C2 #5 2.777 4.205 6.132 -1.927 -1.546 4.193 0.068 C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061 C6 #9 C3 #6 2.766 4.377 6.355 -1.978 -1.347 4.193 0.068 C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067 C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067 C8 #11 S1 #1 3.992 -0.117 0.229 -0.346 -4.484 4.180 0.128 C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.397 3.747 0.067 C8 #11 C3 #6 4.412 -0.055 0.024 -0.079 -3.350 4.075 0.067 C8 #11 C4 #7 3.019 1.212 2.138 -0.926 -3.653 4.075 0.067 C8 #11 C6 #9 3.700 -0.027 0.222 -0.250 2.023 4.075 0.067 H1 #12 S1 #1 3.062 0.403 0.851 -0.448 -2.911 3.929 0.044 H1 #12 C3 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H1 #12 C4 #7 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025 H1 #12 C5 #8 3.412 -0.006 0.092 -0.098 1.263 3.793 0.025 H2 #13 C4 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H2 #13 C5 #8 3.865 -0.024 0.019 -0.043 1.488 3.793 0.025 H2 #13 C6 #9 3.379 -0.001 0.103 -0.104 1.106 3.793 0.025 H2 #13 H1 #12 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H3 #14 C1 #4 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H3 #14 C5 #8 3.385 -0.002 0.101 -0.103 1.273 3.793 0.025 H3 #14 C6 #9 3.854 -0.024 0.020 -0.044 1.295 3.793 0.025 H3 #14 H2 #13 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H4 #15 N1 #3 2.810 0.224 0.501 -0.277 -6.231 3.563 0.030 H4 #15 C1 #4 3.908 -0.024 0.017 -0.040 -1.888 3.793 0.025 H4 #15 C2 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #15 C6 #9 3.411 -0.006 0.092 -0.098 1.096 3.793 0.025 H4 #15 C8 #11 2.774 0.300 0.603 -0.303 5.293 3.599 0.028 H4 #15 H3 #14 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H11 #16 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025 H11 #16 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025 H11 #16 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H11 #16 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027 H11 #16 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H22 #17 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025 H22 #17 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025 H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027 H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044 H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036 H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H33 #18 C7 #10 2.576 0.842 1.347 -0.506 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COSSEI ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10 C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5 C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5 C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966 C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000 C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000 C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000 C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000 C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -73.95317 Bond Stretching 1.00930 Angle Bending 14.74405 Out-of-Plane Bending -0.35923 Stretch-Bend -0.56366 Bond Torsion Rotatable Bonds -0.35389 Ring Bonds 0.00000 Total Torsion -0.35389 Nonbonded vdW Repulsion 26.21834 vdW Attraction -15.15227 Net vdW 11.06607 Electrostatic -99.49581 RMS gradient = 1.85E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 72 41 0 1.688 1.678 0.010 0.034 4.519 S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.146 4.519 C1 #3 N1 #4 41 10 0 1.332 1.325 0.007 0.024 7.466 N1 #4 C2 #5 10 1 0 1.457 1.436 0.021 0.140 4.664 N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.011 6.663 C2 #5 H21 #7 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 C2A #9 1 1 0 1.540 1.508 0.032 0.290 4.258 C2A #9 N1A #10 1 10 0 1.457 1.436 0.021 0.140 4.664 C2A #9 H21A #11 1 5 0 1.096 1.093 0.003 0.002 4.766 C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.002 4.766 N1A #10 C1A #13 10 41 0 1.332 1.325 0.007 0.025 7.466 N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.011 6.663 C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.034 4.519 C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.146 4.519 TOTAL BOND STRAIN ENERGY = 1.0093 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 123.811 130.128 -6.317 0.833 0.912 S1 C1 #3 N1 72 41 10 0 124.401 121.240 3.161 0.223 1.039 S2 C1 #3 N1 72 41 10 0 111.777 121.240 -9.463 2.174 1.039 C1 N1 #4 C2 41 10 1 0 126.467 118.033 8.434 1.513 1.031 C1 N1 #4 H1 41 10 28 0 117.330 128.067 -10.737 1.521 0.560 C2 N1 #4 H1 1 10 28 0 114.715 120.066 -5.351 0.359 0.552 N1 C2 #5 H21 10 1 5 0 105.415 107.646 -2.231 0.082 0.740 N1 C2 #5 H22 10 1 5 0 110.240 107.646 2.594 0.107 0.740 N1 C2 #5 C2A 10 1 1 0 114.141 109.960 4.181 0.391 1.050 H21 C2 #5 H22 5 1 5 0 105.576 108.836 -3.260 0.123 0.516 H21 C2 #5 C2A 5 1 1 0 109.191 110.549 -1.358 0.026 0.636 H22 C2 #5 C2A 5 1 1 0 111.725 110.549 1.176 0.019 0.636 C2 C2A #9 N1A 1 1 10 0 114.140 109.960 4.180 0.390 1.050 C2 C2A #9 H21A 1 1 5 0 109.191 110.549 -1.358 0.026 0.636 C2 C2A #9 H22A 1 1 5 0 111.724 110.549 1.175 0.019 0.636 N1A C2A #9 H21A 10 1 5 0 105.415 107.646 -2.231 0.082 0.740 N1A C2A #9 H22A 10 1 5 0 110.241 107.646 2.595 0.107 0.740 H21A C2A #9 H22A 5 1 5 0 105.576 108.836 -3.260 0.123 0.516 C2A N1A #10 C1A 1 10 41 0 126.467 118.033 8.434 1.513 1.031 C2A N1A #10 H1A 1 10 28 0 114.716 120.066 -5.350 0.359 0.552 C1A N1A #10 H1A 41 10 28 0 117.330 128.067 -10.737 1.521 0.560 N1A C1A #13 S1A 10 41 72 0 124.401 121.240 3.161 0.223 1.039 N1A C1A #13 S2A 10 41 72 0 111.777 121.240 -9.463 2.175 1.039 S1A C1A #13 S2A 72 41 72 0 123.810 130.128 -6.318 0.833 0.912 TOTAL ANGLE STRAIN ENERGY = 14.7441 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 123.811 -6.317 0.010 -0.082 0.500 S2 C1 #3 S1 72 41 72 0 123.811 -6.317 0.022 -0.172 0.500 S1 C1 #3 N1 72 41 10 0 124.401 3.161 0.010 0.041 0.500 N1 C1 #3 S1 10 41 72 0 124.401 3.161 0.007 0.016 0.300 S2 C1 #3 N1 72 41 10 0 111.777 -9.463 0.022 -0.257 0.500 N1 C1 #3 S2 10 41 72 0 111.777 -9.463 0.007 -0.048 0.300 C1 N1 #4 C2 41 10 1 0 126.467 8.434 0.007 0.043 0.300 C2 N1 #4 C1 1 10 41 0 126.467 8.434 0.021 0.133 0.300 C1 N1 #4 H1 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300 H1 N1 #4 C1 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100 C2 N1 #4 H1 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155 H1 N1 #4 C2 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051 N1 C2 #5 H21 10 1 5 0 105.415 -2.231 0.021 -0.031 0.261 H21 C2 #5 N1 5 1 10 0 105.415 -2.231 0.003 -0.001 0.043 N1 C2 #5 H22 10 1 5 0 110.240 2.594 0.021 0.036 0.261 H22 C2 #5 N1 5 1 10 0 110.240 2.594 0.003 0.001 0.043 N1 C2 #5 C2A 10 1 1 0 114.141 4.181 0.021 0.074 0.338 C2A C2 #5 N1 1 1 10 0 114.141 4.181 0.032 0.062 0.187 H21 C2 #5 H22 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115 H22 C2 #5 H21 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115 H21 C2 #5 C2A 5 1 1 0 109.191 -1.358 0.003 -0.001 0.070 C2A C2 #5 H21 1 1 5 0 109.191 -1.358 0.032 -0.025 0.227 H22 C2 #5 C2A 5 1 1 0 111.725 1.176 0.003 0.001 0.070 C2A C2 #5 H22 1 1 5 0 111.725 1.176 0.032 0.021 0.227 C2 C2A #9 N1A 1 1 10 0 114.140 4.180 0.032 0.062 0.187 N1A C2A #9 C2 10 1 1 0 114.140 4.180 0.021 0.074 0.338 C2 C2A #9 H21A 1 1 5 0 109.191 -1.358 0.032 -0.025 0.227 H21A C2A #9 C2 5 1 1 0 109.191 -1.358 0.003 -0.001 0.070 C2 C2A #9 H22A 1 1 5 0 111.724 1.175 0.032 0.021 0.227 H22A C2A #9 C2 5 1 1 0 111.724 1.175 0.003 0.001 0.070 N1A C2A #9 H21A 10 1 5 0 105.415 -2.231 0.021 -0.031 0.261 H21A C2A #9 N1A 5 1 10 0 105.415 -2.231 0.003 -0.001 0.043 N1A C2A #9 H22A 10 1 5 0 110.241 2.595 0.021 0.036 0.261 H22A C2A #9 N1A 5 1 10 0 110.241 2.595 0.003 0.001 0.043 H21A C2A #9 H22A 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115 H22A C2A #9 H21A 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115 C2A N1A #10 C1A 1 10 41 0 126.467 8.434 0.021 0.133 0.300 C1A N1A #10 C2A 41 10 1 0 126.467 8.434 0.007 0.043 0.300 C2A N1A #10 H1A 1 10 28 0 114.716 -5.350 0.021 -0.043 0.155 H1A N1A #10 C2A 28 10 1 0 114.716 -5.350 -0.005 -0.003 -0.051 C1A N1A #10 H1A 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300 H1A N1A #10 C1A 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100 N1A C1A #13 S1A 10 41 72 0 124.401 3.161 0.007 0.016 0.300 S1A C1A #13 N1A 72 41 10 0 124.401 3.161 0.010 0.041 0.500 N1A C1A #13 S2A 10 41 72 0 111.777 -9.463 0.007 -0.049 0.300 S2A C1A #13 N1A 72 41 10 0 111.777 -9.463 0.022 -0.257 0.500 S1A C1A #13 S2A 72 41 72 0 123.810 -6.318 0.010 -0.082 0.500 S2A C1A #13 S1A 72 41 72 0 123.810 -6.318 0.022 -0.172 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5637 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #4 72 41 72 10 1.127 0.005 0.180 S1 C1 N1 S2 #2 72 41 10 72 -1.135 0.005 0.180 S2 C1 N1 S1 #1 72 41 10 72 1.009 0.004 0.180 C1 N1 C2 H1 #6 41 10 1 28 13.044 -0.075 -0.020 C1 N1 H1 C2 #5 41 10 28 1 -11.789 -0.061 -0.020 C2 N1 H1 C1 #3 1 10 28 41 11.526 -0.058 -0.020 C2A N1A C1A H1A #14 1 10 41 28 13.041 -0.075 -0.020 C2A N1A H1A C1A #13 1 10 28 41 -11.524 -0.058 -0.020 C1A N1A H1A C2A #9 41 10 28 1 11.787 -0.061 -0.020 N1A C1A S1A S2A #16 10 41 72 72 -1.136 0.005 0.180 N1A C1A S2A S1A #15 10 41 72 72 1.009 0.004 0.180 S1A C1A S2A N1A #10 72 41 72 10 -1.128 0.005 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3592 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #4 C2 72 41 10 1 0 -11.782 0.250 0.000 6.000 0.000 S1 C1 #3 N1 #4 H1 72 41 10 28 0 -177.065 0.016 0.000 6.000 0.000 S2 C1 #3 N1 #4 C2 72 41 10 1 0 169.440 0.202 0.000 6.000 0.000 S2 C1 #3 N1 #4 H1 72 41 10 28 0 4.158 0.032 0.000 6.000 0.000 C1 N1 #4 C2 #5 H21 41 10 1 5 0 162.065 0.205 0.000 0.000 1.000 C1 N1 #4 C2 #5 H22 41 10 1 5 0 48.579 0.087 0.000 0.000 1.000 C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -78.117 0.209 0.000 0.000 1.000 N1 C2 #5 C2A #9 N1A 10 1 1 10 0 180.000 0.000 0.000 0.000 0.300 N1 C2 #5 C2A #9 H21A 10 1 1 5 0 62.327 0.002 0.000 0.000 0.427 N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -54.079 0.010 0.000 0.000 0.427 C2 C2A #9 N1A #10 C1A 1 1 10 41 0 78.118 0.209 0.000 0.000 1.000 C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -87.498 0.050 0.552 -0.380 0.326 H1 N1 #4 C2 #5 H21 28 10 1 5 0 -32.321 -0.448 -0.616 0.000 0.274 H1 N1 #4 C2 #5 H22 28 10 1 5 0 -145.807 0.114 -0.616 0.000 0.274 H1 N1 #4 C2 #5 C2A 28 10 1 1 0 87.497 0.050 0.552 -0.380 0.326 H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.328 0.002 0.000 0.000 0.427 H21 C2 #5 C2A #9 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314 H21 C2 #5 C2A #9 H22A 5 1 1 5 0 63.594 -0.904 0.284 -1.386 0.314 H22 C2 #5 C2A #9 N1A 5 1 1 10 0 54.079 0.010 0.000 0.000 0.427 H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.594 -0.904 0.284 -1.386 0.314 H22 C2 #5 C2A #9 H22A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314 C2A N1A #10 C1A #13 S1A 1 10 41 72 0 11.782 0.250 0.000 6.000 0.000 C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -169.441 0.201 0.000 6.000 0.000 H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -162.064 0.205 0.000 0.000 1.000 H21A C2A #9 N1A #10 H1A 5 1 10 28 0 32.320 -0.448 -0.616 0.000 0.274 H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -48.577 0.087 0.000 0.000 1.000 H22A C2A #9 N1A #10 H1A 5 1 10 28 0 145.806 0.114 -0.616 0.000 0.274 H1A N1A #10 C1A #13 S1A 28 10 41 72 0 177.068 0.016 0.000 6.000 0.000 H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -4.156 0.032 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.3539 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.784 11.066 26.218 -15.152 -99.496 -0.354 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S1 #1 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117 C2 #5 S2 #2 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117 H1 #6 S2 #2 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028 H21 #7 S1 #1 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037 H21 #7 S2 #2 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037 H21 #7 C1 #3 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027 H21 #7 H1 #6 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H22 #8 S1 #1 2.918 1.372 2.136 -0.765 0.000 4.182 0.037 H22 #8 S2 #2 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037 H22 #8 C1 #3 2.766 0.350 0.671 -0.321 0.000 3.633 0.027 H22 #8 H1 #6 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 C2A #9 S1 #1 3.720 0.204 0.894 -0.690 -19.827 4.393 0.117 C2A #9 S2 #2 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117 C2A #9 C1 #3 3.284 0.201 0.659 -0.458 17.844 3.961 0.068 C2A #9 H1 #6 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033 N1A #10 S1 #1 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118 N1A #10 N1 #4 3.812 -0.071 0.093 -0.165 60.192 3.890 0.072 N1A #10 H21 #7 2.791 0.250 0.539 -0.290 0.000 3.563 0.030 N1A #10 H22 #8 2.770 0.280 0.584 -0.304 0.000 3.563 0.030 H21A #11 S1 #1 3.163 0.520 0.977 -0.457 0.000 4.182 0.037 H21A #11 S2 #2 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037 H21A #11 C1 #3 3.104 0.037 0.190 -0.153 0.000 3.633 0.027 H21A #11 N1 #4 2.791 0.250 0.539 -0.290 0.000 3.563 0.030 H21A #11 H21 #7 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H21A #11 H22 #8 2.547 0.025 0.143 -0.117 0.000 2.970 0.022 H22A #12 S1 #1 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037 H22A #12 C1 #3 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027 H22A #12 N1 #4 2.770 0.280 0.584 -0.304 0.000 3.563 0.030 H22A #12 H1 #6 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021 H22A #12 H21 #7 2.547 0.025 0.143 -0.117 0.000 2.970 0.022 H22A #12 H22 #8 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 C1A #13 C2 #5 3.284 0.201 0.659 -0.458 17.844 3.961 0.068 C1A #13 H21 #7 3.104 0.037 0.190 -0.153 0.000 3.633 0.027 C1A #13 H22 #8 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027 C1A #13 H21A #11 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027 C1A #13 H22A #12 2.766 0.350 0.671 -0.321 0.000 3.633 0.027 H1A #14 C2 #5 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033 H1A #14 H22 #8 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021 H1A #14 H21A #11 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H1A #14 H22A #12 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 S1A #15 N1 #4 4.775 -0.095 0.038 -0.133 49.867 4.379 0.118 S1A #15 C2 #5 3.720 0.204 0.894 -0.690 -19.827 4.393 0.117 S1A #15 H21 #7 3.163 0.520 0.977 -0.457 0.000 4.182 0.037 S1A #15 H22 #8 4.362 -0.035 0.022 -0.057 0.000 4.182 0.037 S1A #15 C2A #9 3.170 2.932 4.857 -1.925 -17.407 4.393 0.117 S1A #15 H21A #11 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037 S1A #15 H22A #12 2.918 1.371 2.136 -0.765 0.000 4.182 0.037 S2A #16 C2 #5 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117 S2A #16 H21 #7 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037 S2A #16 C2A #9 3.937 -0.020 0.458 -0.478 -14.060 4.393 0.117 S2A #16 H21A #11 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037 S2A #16 H22A #12 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037 S2A #16 H1A #14 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COSWIQ RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2 O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42 C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5 H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5 H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150 C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557 C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150 H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.25872 Bond Stretching 1.40799 Angle Bending 9.31062 Out-of-Plane Bending 0.07398 Stretch-Bend 0.10760 Bond Torsion Rotatable Bonds 0.31430 Ring Bonds 13.67026 Total Torsion 13.98456 Nonbonded vdW Repulsion 48.24264 vdW Attraction -25.97256 Net vdW 22.27009 Electrostatic -19.89613 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 9 3 0 1.287 1.290 -0.003 0.009 10.077 N1 #1 C8 #8 9 2 1 1.372 1.360 0.012 0.064 6.385 C2 #2 C3 #3 3 2 1 1.479 1.468 0.011 0.036 4.565 C2 #2 O9 #9 3 6 0 1.362 1.355 0.007 0.018 5.801 C3 #3 C4 #4 2 2 0 1.342 1.333 0.009 0.051 9.505 C3 #3 H3 #15 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #4 C5 #5 2 2 1 1.456 1.430 0.026 0.243 5.310 C4 #4 H4 #16 2 5 0 1.089 1.083 0.006 0.014 5.170 C5 #5 C6 #6 2 2 0 1.348 1.333 0.015 0.143 9.505 C5 #5 C11 #11 2 4 1 1.431 1.415 0.016 0.107 5.657 C6 #6 C7 #7 2 2 1 1.450 1.430 0.020 0.146 5.310 C6 #6 H6 #17 2 5 0 1.090 1.083 0.007 0.018 5.170 C7 #7 C8 #8 2 2 0 1.347 1.333 0.014 0.129 9.505 C7 #7 H7 #18 2 5 0 1.088 1.083 0.005 0.010 5.170 C8 #8 C13 #13 2 2 1 1.459 1.430 0.029 0.299 5.310 O9 #9 C10 #10 6 1 0 1.432 1.418 0.014 0.066 5.047 C10 #10 H101 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 H102 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H103 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #11 N12 #12 4 42 0 1.161 1.160 0.001 0.001 16.582 C13 #13 C14 #14 2 2 0 1.341 1.333 0.008 0.042 9.505 C13 #13 H13 #22 2 5 0 1.088 1.083 0.005 0.010 5.170 C14 #14 H1 #23 2 5 0 1.085 1.083 0.002 0.002 5.170 C14 #14 H2 #24 2 5 0 1.085 1.083 0.002 0.001 5.170 TOTAL BOND STRAIN ENERGY = 1.4080 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 3 9 2 1 119.158 109.856 9.302 2.203 1.242 N1 C2 #2 C3 9 3 2 1 132.020 122.253 9.767 1.619 0.831 N1 C2 #2 O9 9 3 6 0 122.228 119.478 2.750 0.207 1.275 C3 C2 #2 O9 2 3 6 1 105.752 106.510 -0.758 0.012 0.932 C2 C3 #3 C4 3 2 2 1 122.029 111.297 10.732 1.273 0.545 C2 C3 #3 H3 3 2 5 1 116.101 117.291 -1.190 0.015 0.487 C4 C3 #3 H3 2 2 5 0 121.668 121.004 0.664 0.005 0.535 C3 C4 #4 C5 2 2 2 1 126.276 121.550 4.726 0.354 0.747 C3 C4 #4 H4 2 2 5 0 118.181 121.004 -2.823 0.095 0.535 C5 C4 #4 H4 2 2 5 1 115.501 118.442 -2.941 0.090 0.463 C4 C5 #5 C6 2 2 2 1 123.876 121.550 2.326 0.087 0.747 C4 C5 #5 C11 2 2 4 2 116.920 119.794 -2.874 0.164 0.889 C6 C5 #5 C11 2 2 4 1 119.070 121.053 -1.983 0.079 0.902 C5 C6 #6 C7 2 2 2 1 125.771 121.550 4.221 0.283 0.747 C5 C6 #6 H6 2 2 5 0 119.842 121.004 -1.162 0.016 0.535 C7 C6 #6 H6 2 2 5 1 114.274 118.442 -4.168 0.181 0.463 C6 C7 #7 C8 2 2 2 1 126.169 121.550 4.619 0.338 0.747 C6 C7 #7 H7 2 2 5 1 114.063 118.442 -4.379 0.201 0.463 C8 C7 #7 H7 2 2 5 0 119.748 121.004 -1.256 0.019 0.535 N1 C8 #8 C7 9 2 2 1 124.841 123.536 1.305 0.036 0.960 N1 C8 #8 C13 9 2 2 2 115.203 116.273 -1.070 0.026 1.045 C7 C8 #8 C13 2 2 2 1 119.760 121.550 -1.790 0.053 0.747 C2 O9 #9 C10 3 6 1 0 116.010 108.055 7.955 1.209 0.923 O9 C10 #10 H101 6 1 5 0 107.887 108.577 -0.690 0.008 0.781 O9 C10 #10 H102 6 1 5 0 110.484 108.577 1.907 0.061 0.781 O9 C10 #10 H103 6 1 5 0 110.552 108.577 1.975 0.066 0.781 H101 C10 #10 H102 5 1 5 0 108.387 108.836 -0.449 0.002 0.516 H101 C10 #10 H103 5 1 5 0 108.370 108.836 -0.466 0.002 0.516 H102 C10 #10 H103 5 1 5 0 111.055 108.836 2.219 0.055 0.516 C5 C11 #11 N12 2 4 42 1 179.197 180.000 -0.803 0.007 0.474 C8 C13 #13 C14 2 2 2 1 125.967 121.550 4.417 0.310 0.747 C8 C13 #13 H13 2 2 5 1 116.548 118.442 -1.894 0.037 0.463 C14 C13 #13 H13 2 2 5 0 117.486 121.004 -3.518 0.149 0.535 C13 C14 #14 H1 2 2 5 0 121.890 121.004 0.886 0.009 0.535 C13 C14 #14 H2 2 2 5 0 120.733 121.004 -0.271 0.001 0.535 H1 C14 #14 H2 5 2 5 0 117.375 119.523 -2.148 0.037 0.365 TOTAL ANGLE STRAIN ENERGY = 9.3106 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 3 9 2 1 119.158 9.302 -0.003 -0.024 0.300 C8 N1 #1 C2 2 9 3 1 119.158 9.302 0.012 0.083 0.300 N1 C2 #2 C3 9 3 2 1 132.020 9.767 -0.003 -0.051 0.610 C3 C2 #2 N1 2 3 9 1 132.020 9.767 0.011 0.059 0.227 N1 C2 #2 O9 9 3 6 0 122.228 2.750 -0.003 -0.007 0.300 O9 C2 #2 N1 6 3 9 0 122.228 2.750 0.007 0.014 0.300 C3 C2 #2 O9 2 3 6 1 105.752 -0.758 0.011 -0.009 0.429 O9 C2 #2 C3 6 3 2 1 105.752 -0.758 0.007 -0.006 0.473 C2 C3 #3 C4 3 2 2 2 122.029 10.732 0.011 0.032 0.112 C4 C3 #3 C2 2 2 3 2 122.029 10.732 0.009 0.036 0.155 C2 C3 #3 H3 3 2 5 1 116.101 -1.190 0.011 -0.008 0.264 H3 C3 #3 C2 5 2 3 1 116.101 -1.190 0.000 0.000 0.156 C4 C3 #3 H3 2 2 5 0 121.668 0.664 0.009 0.003 0.207 H3 C3 #3 C4 5 2 2 0 121.668 0.664 0.000 0.000 0.157 C3 C4 #4 C5 2 2 2 1 126.276 4.726 0.009 0.023 0.219 C5 C4 #4 C3 2 2 2 1 126.276 4.726 0.026 0.077 0.250 C3 C4 #4 H4 2 2 5 0 118.181 -2.823 0.009 -0.013 0.207 H4 C4 #4 C3 5 2 2 0 118.181 -2.823 0.006 -0.007 0.157 C5 C4 #4 H4 2 2 5 1 115.501 -2.941 0.026 -0.051 0.267 H4 C4 #4 C5 5 2 2 1 115.501 -2.941 0.006 -0.007 0.159 C4 C5 #5 C6 2 2 2 1 123.876 2.326 0.026 0.038 0.250 C6 C5 #5 C4 2 2 2 1 123.876 2.326 0.015 0.019 0.219 C4 C5 #5 C11 2 2 4 3 116.920 -2.874 0.026 -0.056 0.300 C11 C5 #5 C4 4 2 2 3 116.920 -2.874 0.016 -0.036 0.300 C6 C5 #5 C11 2 2 4 2 119.070 -1.983 0.015 -0.022 0.300 C11 C5 #5 C6 4 2 2 2 119.070 -1.983 0.016 -0.025 0.300 C5 C6 #6 C7 2 2 2 1 125.771 4.221 0.015 0.034 0.219 C7 C6 #6 C5 2 2 2 1 125.771 4.221 0.020 0.053 0.250 C5 C6 #6 H6 2 2 5 0 119.842 -1.162 0.015 -0.009 0.207 H6 C6 #6 C5 5 2 2 0 119.842 -1.162 0.007 -0.003 0.157 C7 C6 #6 H6 2 2 5 1 114.274 -4.168 0.020 -0.056 0.267 H6 C6 #6 C7 5 2 2 1 114.274 -4.168 0.007 -0.012 0.159 C6 C7 #7 C8 2 2 2 1 126.169 4.619 0.020 0.058 0.250 C8 C7 #7 C6 2 2 2 1 126.169 4.619 0.014 0.035 0.219 C6 C7 #7 H7 2 2 5 1 114.063 -4.379 0.020 -0.059 0.267 H7 C7 #7 C6 5 2 2 1 114.063 -4.379 0.005 -0.009 0.159 C8 C7 #7 H7 2 2 5 0 119.748 -1.256 0.014 -0.009 0.207 H7 C7 #7 C8 5 2 2 0 119.748 -1.256 0.005 -0.003 0.157 N1 C8 #8 C7 9 2 2 2 124.841 1.305 0.012 0.012 0.300 C7 C8 #8 N1 2 2 9 2 124.841 1.305 0.014 0.014 0.300 N1 C8 #8 C13 9 2 2 3 115.203 -1.070 0.012 -0.010 0.300 C13 C8 #8 N1 2 2 9 3 115.203 -1.070 0.029 -0.023 0.300 C7 C8 #8 C13 2 2 2 1 119.760 -1.790 0.014 -0.014 0.219 C13 C8 #8 C7 2 2 2 1 119.760 -1.790 0.029 -0.032 0.250 C2 O9 #9 C10 3 6 1 0 116.010 7.955 0.007 0.034 0.252 C10 O9 #9 C2 1 6 3 0 116.010 7.955 0.014 -0.042 -0.153 O9 C10 #10 H101 6 1 5 0 107.887 -0.690 0.014 -0.010 0.436 H101 C10 #10 O9 5 1 6 0 107.887 -0.690 0.001 0.000 0.013 O9 C10 #10 H102 6 1 5 0 110.484 1.907 0.014 0.028 0.436 H102 C10 #10 O9 5 1 6 0 110.484 1.907 0.001 0.000 0.013 O9 C10 #10 H103 6 1 5 0 110.552 1.975 0.014 0.029 0.436 H103 C10 #10 O9 5 1 6 0 110.552 1.975 0.001 0.000 0.013 H101 C10 #10 H102 5 1 5 0 108.387 -0.449 0.001 0.000 0.115 H102 C10 #10 H101 5 1 5 0 108.387 -0.449 0.001 0.000 0.115 H101 C10 #10 H103 5 1 5 0 108.370 -0.466 0.001 0.000 0.115 H103 C10 #10 H101 5 1 5 0 108.370 -0.466 0.001 0.000 0.115 H102 C10 #10 H103 5 1 5 0 111.055 2.219 0.001 0.001 0.115 H103 C10 #10 H102 5 1 5 0 111.055 2.219 0.001 0.001 0.115 C8 C13 #13 C14 2 2 2 1 125.967 4.417 0.029 0.080 0.250 C14 C13 #13 C8 2 2 2 1 125.967 4.417 0.008 0.019 0.219 C8 C13 #13 H13 2 2 5 1 116.548 -1.894 0.029 -0.037 0.267 H13 C13 #13 C8 5 2 2 1 116.548 -1.894 0.005 -0.004 0.159 C14 C13 #13 H13 2 2 5 0 117.486 -3.518 0.008 -0.014 0.207 H13 C13 #13 C14 5 2 2 0 117.486 -3.518 0.005 -0.007 0.157 C13 C14 #14 H1 2 2 5 0 121.890 0.886 0.008 0.004 0.207 H1 C14 #14 C13 5 2 2 0 121.890 0.886 0.002 0.001 0.157 C13 C14 #14 H2 2 2 5 0 120.733 -0.271 0.008 -0.001 0.207 H2 C14 #14 C13 5 2 2 0 120.733 -0.271 0.002 0.000 0.157 H1 C14 #14 H2 5 2 5 0 117.375 -2.148 0.002 -0.002 0.140 H2 C14 #14 H1 5 2 5 0 117.375 -2.148 0.002 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1076 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 O9 #9 9 3 2 6 0.127 0.000 0.130 N1 C2 O9 C3 #3 9 3 6 2 -0.112 0.000 0.130 C3 C2 O9 N1 #1 2 3 6 9 0.098 0.000 0.130 C2 C3 C4 H3 #15 3 2 2 5 -4.567 0.005 0.012 C2 C3 H3 C4 #4 3 2 5 2 4.311 0.005 0.012 C4 C3 H3 C2 #2 2 2 5 3 -4.549 0.005 0.012 C3 C4 C5 H4 #16 2 2 2 5 -2.172 0.001 0.013 C3 C4 H4 C5 #5 2 2 5 2 1.987 0.001 0.013 C5 C4 H4 C3 #3 2 2 5 2 -1.940 0.001 0.013 C4 C5 C6 C11 #11 2 2 2 4 3.804 0.006 0.020 C4 C5 C11 C6 #6 2 2 4 2 -3.542 0.005 0.020 C6 C5 C11 C4 #4 2 2 4 2 3.613 0.006 0.020 C5 C6 C7 H6 #17 2 2 2 5 3.550 0.004 0.013 C5 C6 H6 C7 #7 2 2 5 2 -3.320 0.003 0.013 C7 C6 H6 C5 #5 2 2 5 2 3.159 0.003 0.013 C6 C7 C8 H7 #18 2 2 2 5 -1.500 0.001 0.013 C6 C7 H7 C8 #8 2 2 5 2 1.326 0.001 0.013 C8 C7 H7 C6 #6 2 2 5 2 -1.394 0.001 0.013 N1 C8 C7 C13 #13 9 2 2 2 4.634 0.009 0.020 N1 C8 C13 C7 #7 9 2 2 2 -4.202 0.008 0.020 C7 C8 C13 N1 #1 2 2 2 9 4.380 0.008 0.020 C8 C13 C14 H13 #22 2 2 2 5 0.074 0.000 0.013 C8 C13 H13 C14 #14 2 2 5 2 -0.067 0.000 0.013 C14 C13 H13 C8 #8 2 2 5 2 0.067 0.000 0.013 C13 C14 H1 H2 #24 2 2 5 5 -0.499 0.000 0.006 C13 C14 H2 H1 #23 2 2 5 5 0.492 0.000 0.006 H1 C14 H2 C13 #13 5 2 5 2 -0.477 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0740 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 9 3 2 2 1 61.932 1.398 0.296 1.514 0.481 N1 C2 #2 C3 #3 H3 9 3 2 5 1 -123.155 0.532 -0.290 1.519 -0.470 N1 C2 #2 O9 #9 C10 9 3 6 1 0 -1.492 0.004 0.000 5.500 0.000 N1 C8 #8 C7 #7 C6 9 2 2 2 0 4.362 0.069 0.000 12.000 0.000 N1 C8 #8 C7 #7 H7 9 2 2 5 0 -173.911 0.135 0.000 12.000 0.000 N1 C8 #8 C13 #13 C14 9 2 2 2 1 -3.495 0.007 0.000 1.800 0.000 N1 C8 #8 C13 #13 H13 9 2 2 5 1 176.587 0.006 0.000 1.800 0.000 C2 N1 #1 C8 #8 C7 3 9 2 2 1 -65.689 1.495 0.000 1.800 0.000 C2 N1 #1 C8 #8 C13 3 9 2 2 1 119.434 1.365 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 3 2 2 2 0 -2.424 0.021 0.000 12.000 0.000 C2 C3 #3 C4 #4 H4 3 2 2 5 0 175.112 0.087 0.000 12.000 0.000 C2 O9 #9 C10 #10 H101 3 6 1 5 0 -179.083 0.000 0.572 0.000 -0.304 C2 O9 #9 C10 #10 H102 3 6 1 5 0 62.597 0.416 0.572 0.000 -0.304 C2 O9 #9 C10 #10 H103 3 6 1 5 0 -60.745 0.426 0.572 0.000 -0.304 C3 C2 #2 N1 #1 C8 2 3 9 2 0 2.996 0.044 0.000 16.000 0.000 C3 C2 #2 O9 #9 C10 2 3 6 1 2 178.624 0.003 0.000 5.500 0.000 C3 C4 #4 C5 #5 C6 2 2 2 2 1 -54.411 1.165 0.094 1.621 0.877 C3 C4 #4 C5 #5 C11 2 2 2 4 1 129.856 1.061 0.000 1.800 0.000 C4 C3 #3 C2 #2 O9 2 2 3 6 1 -118.200 1.101 -0.143 1.466 0.000 C4 C5 #5 C6 #6 C7 2 2 2 2 0 -0.182 0.000 0.000 12.000 0.000 C4 C5 #5 C6 #6 H6 2 2 2 5 0 -176.088 0.056 0.000 12.000 0.000 C5 C4 #4 C3 #3 H3 2 2 2 5 0 -177.055 0.032 0.000 12.000 0.000 C5 C6 #6 C7 #7 C8 2 2 2 2 1 59.663 1.278 0.094 1.621 0.877 C5 C6 #6 C7 #7 H7 2 2 2 5 1 -121.980 0.229 0.317 1.421 -0.870 C6 C5 #5 C4 #4 H4 2 2 2 5 1 127.996 0.111 0.317 1.421 -0.870 C6 C7 #7 C8 #8 C13 2 2 2 2 0 179.022 0.003 0.000 12.000 0.000 C7 C6 #6 C5 #5 C11 2 2 2 4 0 175.465 0.075 0.000 12.000 0.000 C7 C8 #8 C13 #13 C14 2 2 2 2 1 -178.653 0.002 0.094 1.621 0.877 C7 C8 #8 C13 #13 H13 2 2 2 5 1 1.430 -0.551 0.317 1.421 -0.870 C8 N1 #1 C2 #2 O9 2 9 3 6 0 -176.854 0.048 0.000 16.000 0.000 C8 C7 #7 C6 #6 H6 2 2 2 5 1 -124.232 0.181 0.317 1.421 -0.870 C8 C13 #13 C14 #14 H1 2 2 2 5 0 0.471 0.001 0.000 12.000 0.000 C8 C13 #13 C14 #14 H2 2 2 2 5 0 179.891 0.000 0.000 12.000 0.000 O9 C2 #2 C3 #3 H3 6 3 2 5 1 56.713 1.355 0.359 1.539 0.194 C11 C5 #5 C4 #4 H4 4 2 2 5 1 -47.737 0.986 0.000 1.800 0.000 C11 C5 #5 C6 #6 H6 4 2 2 5 0 -0.441 0.001 0.000 12.000 0.000 C13 C8 #8 C7 #7 H7 2 2 2 5 0 0.750 0.002 0.000 12.000 0.000 H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.480 0.001 0.000 12.000 0.000 H6 C6 #6 C7 #7 H7 5 2 2 5 1 54.126 0.838 -0.406 1.767 0.000 H13 C13 #13 C14 #14 H1 5 2 2 5 0 -179.612 0.001 0.000 12.000 0.000 H13 C13 #13 C14 #14 H2 5 2 2 5 0 -0.192 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.9846 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.688 22.270 48.243 -25.973 -19.896 0.314 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 3.240 0.339 0.874 -0.535 7.052 4.015 0.066 C5 #5 N1 #1 3.333 0.191 0.636 -0.445 -3.962 4.015 0.066 C5 #5 C2 #2 2.989 1.469 2.495 -1.026 3.120 4.095 0.067 C6 #6 N1 #1 2.988 1.144 2.042 -0.898 7.636 4.015 0.066 C6 #6 C2 #2 3.195 0.596 1.266 -0.669 -8.989 4.095 0.067 C6 #6 C3 #3 3.165 0.969 1.807 -0.838 1.576 4.193 0.068 C7 #7 C2 #2 3.021 1.289 2.248 -0.959 -7.124 4.095 0.067 C7 #7 C3 #3 3.230 0.732 1.468 -0.736 2.059 4.193 0.068 C7 #7 C4 #4 3.007 1.832 2.995 -1.163 1.833 4.193 0.068 C8 #8 C3 #3 2.947 2.295 3.617 -1.322 -1.927 4.193 0.068 C8 #8 C4 #4 3.302 0.524 1.164 -0.639 -2.541 4.193 0.068 C8 #8 C5 #5 3.221 0.762 1.511 -0.749 0.846 4.193 0.068 O9 #9 C4 #4 3.313 0.129 0.514 -0.385 4.777 3.936 0.063 O9 #9 C5 #5 3.900 -0.063 0.070 -0.133 -2.350 3.936 0.063 O9 #9 C6 #6 4.312 -0.050 0.019 -0.069 4.910 3.936 0.063 O9 #9 C7 #7 4.327 -0.049 0.018 -0.067 4.893 3.936 0.063 O9 #9 C8 #8 3.565 -0.023 0.216 -0.239 -5.066 3.936 0.063 C10 #10 N1 #1 2.683 2.693 4.160 -1.467 -15.845 3.867 0.069 C10 #10 C3 #3 3.614 0.005 0.296 -0.291 -2.581 4.075 0.067 C10 #10 C4 #4 4.595 -0.047 0.014 -0.060 -3.003 4.075 0.067 C10 #10 C8 #8 4.054 -0.067 0.071 -0.138 3.874 4.075 0.067 C11 #11 N1 #1 4.575 -0.043 0.011 -0.055 -21.940 3.991 0.067 C11 #11 C2 #2 4.136 -0.066 0.055 -0.122 22.863 4.073 0.067 C11 #11 C3 #3 3.601 0.063 0.417 -0.354 -4.552 4.174 0.068 C11 #11 C7 #7 3.774 -0.023 0.238 -0.261 -4.808 4.174 0.068 C11 #11 C8 #8 4.586 -0.053 0.020 -0.073 6.027 4.174 0.068 N12 #12 C3 #3 4.632 -0.045 0.012 -0.057 5.357 4.055 0.068 N12 #12 C4 #4 3.501 0.061 0.415 -0.353 5.862 4.055 0.068 N12 #12 C6 #6 3.454 0.100 0.485 -0.386 5.940 4.055 0.068 C13 #13 C2 #2 3.365 0.240 0.719 -0.479 -6.405 4.095 0.067 C13 #13 C3 #3 4.014 -0.062 0.118 -0.180 1.662 4.193 0.068 C13 #13 C4 #4 4.527 -0.057 0.025 -0.082 1.632 4.193 0.068 C13 #13 C5 #5 4.600 -0.053 0.020 -0.074 -0.696 4.193 0.068 C13 #13 C6 #6 3.808 -0.028 0.226 -0.254 1.452 4.193 0.068 C13 #13 O9 #9 4.518 -0.040 0.010 -0.051 4.689 3.936 0.063 C14 #14 N1 #1 2.836 2.129 3.384 -1.255 16.079 4.015 0.066 C14 #14 C2 #2 3.743 -0.034 0.206 -0.241 -15.380 4.095 0.067 C14 #14 C3 #3 4.581 -0.054 0.022 -0.076 2.917 4.193 0.068 C14 #14 C7 #7 3.685 0.021 0.336 -0.315 3.001 4.193 0.068 C14 #14 C10 #10 4.682 -0.043 0.011 -0.053 -5.895 4.075 0.067 H3 #15 N1 #1 3.288 -0.026 0.066 -0.092 -6.951 3.489 0.031 H3 #15 C5 #5 3.474 -0.013 0.074 -0.087 0.689 3.793 0.025 H3 #15 C8 #8 3.737 -0.024 0.030 -0.054 2.249 3.793 0.025 H3 #15 O9 #9 2.582 0.337 0.700 -0.363 -6.102 3.325 0.035 H4 #16 C2 #2 3.444 -0.024 0.054 -0.078 6.261 3.633 0.027 H4 #16 C6 #6 3.276 0.022 0.149 -0.128 -1.685 3.793 0.025 H4 #16 C7 #7 3.849 -0.024 0.020 -0.045 -1.916 3.793 0.025 H4 #16 C11 #11 2.744 0.557 0.944 -0.387 6.581 3.763 0.025 H4 #16 N12 #12 3.581 -0.030 0.028 -0.057 -7.642 3.563 0.030 H4 #16 H3 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 H6 #17 N1 #1 3.775 -0.026 0.011 -0.037 -8.086 3.489 0.031 H6 #17 C4 #4 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025 H6 #17 C8 #8 3.261 0.026 0.157 -0.131 1.929 3.793 0.025 H6 #17 C11 #11 2.604 1.004 1.545 -0.541 6.928 3.763 0.025 H6 #17 N12 #12 3.414 -0.028 0.051 -0.078 -8.010 3.563 0.030 H7 #18 N1 #1 3.378 -0.030 0.047 -0.077 -6.768 3.489 0.031 H7 #18 C4 #4 3.789 -0.025 0.025 -0.049 -1.946 3.793 0.025 H7 #18 C5 #5 3.244 0.031 0.167 -0.136 0.737 3.793 0.025 H7 #18 C13 #13 2.631 0.959 1.480 -0.521 -2.090 3.793 0.025 H7 #18 C14 #14 3.971 -0.023 0.014 -0.036 -3.716 3.793 0.025 H7 #18 H6 #17 2.510 0.040 0.168 -0.129 2.189 2.970 0.022 H101 #19 N1 #1 3.759 -0.026 0.012 -0.038 0.000 3.489 0.031 H101 #19 C2 #2 3.274 -0.008 0.101 -0.108 0.000 3.633 0.027 H102 #20 N1 #1 2.682 0.346 0.688 -0.343 0.000 3.489 0.031 H102 #20 C2 #2 2.685 0.516 0.905 -0.388 0.000 3.633 0.027 H102 #20 C3 #3 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H102 #20 C8 #8 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #20 C14 #14 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H103 #21 N1 #1 2.677 0.356 0.703 -0.347 0.000 3.489 0.031 H103 #21 C2 #2 2.673 0.547 0.946 -0.400 0.000 3.633 0.027 H103 #21 C3 #3 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H103 #21 C8 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H13 #22 N1 #1 3.361 -0.030 0.050 -0.080 -6.801 3.489 0.031 H13 #22 C7 #7 2.621 0.997 1.530 -0.534 -2.098 3.793 0.025 H13 #22 H7 #18 2.353 0.151 0.346 -0.195 3.109 2.970 0.022 H1 #23 N1 #1 2.568 0.617 1.070 -0.453 -11.817 3.489 0.031 H1 #23 C2 #2 3.341 -0.016 0.079 -0.095 8.601 3.633 0.027 H1 #23 C8 #8 2.783 0.505 0.869 -0.364 2.255 3.793 0.025 H1 #23 C10 #10 3.828 -0.025 0.013 -0.037 3.596 3.599 0.028 H1 #23 H102 #20 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H1 #23 H13 #22 3.066 -0.021 0.014 -0.035 1.798 2.970 0.022 H2 #24 C8 #8 3.470 -0.013 0.075 -0.088 1.815 3.793 0.025 H2 #24 H13 #22 2.398 0.109 0.282 -0.173 2.289 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COTMON RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16 H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28 H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547 C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177 C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380 H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370 H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000 H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.49300 Bond Stretching 1.88611 Angle Bending 12.84731 Out-of-Plane Bending 0.00000 Stretch-Bend 0.23150 Bond Torsion Rotatable Bonds 1.29100 Ring Bonds 0.00000 Total Torsion 1.29100 Nonbonded vdW Repulsion 44.30039 vdW Attraction -20.82621 Net vdW 23.47417 Electrostatic -16.23710 RMS gradient = 2.04E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909 N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490 N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490 N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.235 5.829 N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.015 6.663 C3 #3 N4 #4 3 10 0 1.375 1.369 0.006 0.015 5.829 C3 #3 S1 #12 3 16 0 1.664 1.665 -0.001 0.000 4.735 N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482 N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663 C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.343 5.573 C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.164 5.573 C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.231 5.573 C6 #6 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 C8 #8 37 37 0 1.390 1.374 0.016 0.097 5.573 C7 #7 H7 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #8 C9 #9 37 37 0 1.391 1.374 0.017 0.112 5.573 C8 #8 CL1 #11 37 12 0 1.719 1.721 -0.002 0.001 3.378 C9 #9 C10 #10 37 37 0 1.402 1.374 0.028 0.292 5.573 C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 H10 #20 37 5 0 1.082 1.084 -0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 1.8861 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 10 8 23 0 108.019 106.788 1.231 0.028 0.846 N2 N1 #1 H21 10 8 23 0 108.017 106.788 1.229 0.028 0.846 H11 N1 #1 H21 23 8 23 0 105.716 105.998 -0.282 0.001 0.595 N1 N2 #2 C3 8 10 3 0 121.741 116.075 5.666 0.789 1.168 N1 N2 #2 H2 8 10 28 0 121.563 117.160 4.403 0.290 0.703 C3 N2 #2 H2 3 10 28 0 116.696 120.277 -3.581 0.166 0.575 N2 C3 #3 N4 10 3 10 0 111.557 114.923 -3.366 0.410 1.612 N2 C3 #3 S1 10 3 16 0 117.263 123.150 -5.887 0.795 1.005 N4 C3 #3 S1 10 3 16 0 131.180 123.150 8.030 1.341 1.005 C3 N4 #4 C5 3 10 37 0 134.862 118.596 16.266 5.260 1.023 C3 N4 #4 H4 3 10 28 0 108.347 120.277 -11.930 1.943 0.575 C5 N4 #4 H4 37 10 28 0 116.791 118.227 -1.436 0.029 0.628 N4 C5 #5 C6 10 37 37 0 116.068 117.918 -1.850 0.078 1.025 N4 C5 #5 C10 10 37 37 0 125.551 117.918 7.633 1.239 1.025 C6 C5 #5 C10 37 37 37 0 118.381 119.977 -1.596 0.038 0.669 C5 C6 #6 C7 37 37 37 0 121.154 119.977 1.177 0.020 0.669 C5 C6 #6 H6 37 37 5 0 120.483 120.571 -0.088 0.000 0.563 C7 C6 #6 H6 37 37 5 0 118.364 120.571 -2.207 0.061 0.563 C6 C7 #7 C8 37 37 37 0 119.608 119.977 -0.369 0.002 0.669 C6 C7 #7 H7 37 37 5 0 119.818 120.571 -0.753 0.007 0.563 C8 C7 #7 H7 37 37 5 0 120.574 120.571 0.003 0.000 0.563 C7 C8 #8 C9 37 37 37 0 120.045 119.977 0.068 0.000 0.669 C7 C8 #8 CL1 37 37 12 0 119.949 118.495 1.454 0.044 0.950 C9 C8 #8 CL1 37 37 12 0 120.005 118.495 1.510 0.047 0.950 C8 C9 #9 C10 37 37 37 0 120.142 119.977 0.165 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.457 120.571 -0.114 0.000 0.563 C10 C9 #9 H9 37 37 5 0 119.400 120.571 -1.171 0.017 0.563 C5 C10 #10 C9 37 37 37 0 120.670 119.977 0.693 0.007 0.669 C5 C10 #10 H10 37 37 5 0 122.393 120.571 1.822 0.040 0.563 C9 C10 #10 H10 37 37 5 0 116.937 120.571 -3.634 0.167 0.563 TOTAL ANGLE STRAIN ENERGY = 12.8473 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 10 8 23 0 108.019 1.231 0.034 0.031 0.300 H11 N1 #1 N2 23 8 10 0 108.019 1.231 0.006 0.002 0.100 N2 N1 #1 H21 10 8 23 0 108.017 1.229 0.034 0.031 0.300 H21 N1 #1 N2 23 8 10 0 108.017 1.229 0.006 0.002 0.100 H11 N1 #1 H21 23 8 23 0 105.716 -0.282 0.006 -0.001 0.190 H21 N1 #1 H11 23 8 23 0 105.716 -0.282 0.006 -0.001 0.190 N1 N2 #2 C3 8 10 3 0 121.741 5.666 0.034 0.143 0.300 C3 N2 #2 N1 3 10 8 0 121.741 5.666 0.024 0.104 0.300 N1 N2 #2 H2 8 10 28 0 121.563 4.403 0.034 0.111 0.300 H2 N2 #2 N1 28 10 8 0 121.563 4.403 0.006 0.006 0.100 C3 N2 #2 H2 3 10 28 0 116.696 -3.581 0.024 -0.030 0.137 H2 N2 #2 C3 28 10 3 0 116.696 -3.581 0.006 -0.003 0.066 N2 C3 #3 N4 10 3 10 0 111.557 -3.366 0.024 -0.216 1.050 N4 C3 #3 N2 10 3 10 0 111.557 -3.366 0.006 -0.053 1.050 N2 C3 #3 S1 10 3 16 0 117.263 -5.887 0.024 -0.108 0.300 S1 C3 #3 N2 16 3 10 0 117.263 -5.887 -0.001 0.009 0.500 N4 C3 #3 S1 10 3 16 0 131.180 8.030 0.006 0.036 0.300 S1 C3 #3 N4 16 3 10 0 131.180 8.030 -0.001 -0.012 0.500 C3 N4 #4 C5 3 10 37 0 134.862 16.266 0.006 0.073 0.300 C5 N4 #4 C3 37 10 3 0 134.862 16.266 0.010 0.124 0.300 C3 N4 #4 H4 3 10 28 0 108.347 -11.930 0.006 -0.025 0.137 H4 N4 #4 C3 28 10 3 0 108.347 -11.930 0.003 -0.006 0.066 C5 N4 #4 H4 37 10 28 0 116.791 -1.436 0.010 -0.011 0.300 H4 N4 #4 C5 28 10 37 0 116.791 -1.436 0.003 -0.001 0.100 N4 C5 #5 C6 10 37 37 0 116.068 -1.850 0.010 -0.014 0.300 C6 C5 #5 N4 37 37 10 0 116.068 -1.850 0.030 -0.042 0.300 N4 C5 #5 C10 10 37 37 0 125.551 7.633 0.010 0.058 0.300 C10 C5 #5 N4 37 37 10 0 125.551 7.633 0.021 0.119 0.300 C6 C5 #5 C10 37 37 37 0 118.381 -1.596 0.030 0.050 -0.411 C10 C5 #5 C6 37 37 37 0 118.381 -1.596 0.021 0.034 -0.411 C5 C6 #6 C7 37 37 37 0 121.154 1.177 0.030 -0.037 -0.411 C7 C6 #6 C5 37 37 37 0 121.154 1.177 0.025 -0.030 -0.411 C5 C6 #6 H6 37 37 5 0 120.483 -0.088 0.030 -0.002 0.250 H6 C6 #6 C5 5 37 37 0 120.483 -0.088 0.004 0.000 0.279 C7 C6 #6 H6 37 37 5 0 118.364 -2.207 0.025 -0.034 0.250 H6 C6 #6 C7 5 37 37 0 118.364 -2.207 0.004 -0.006 0.279 C6 C7 #7 C8 37 37 37 0 119.608 -0.369 0.025 0.009 -0.411 C8 C7 #7 C6 37 37 37 0 119.608 -0.369 0.016 0.006 -0.411 C6 C7 #7 H7 37 37 5 0 119.818 -0.753 0.025 -0.012 0.250 H7 C7 #7 C6 5 37 37 0 119.818 -0.753 0.002 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 120.574 0.003 0.016 0.000 0.250 H7 C7 #7 C8 5 37 37 0 120.574 0.003 0.002 0.000 0.279 C7 C8 #8 C9 37 37 37 0 120.045 0.068 0.016 -0.001 -0.411 C9 C8 #8 C7 37 37 37 0 120.045 0.068 0.017 -0.001 -0.411 C7 C8 #8 CL1 37 37 12 0 119.949 1.454 0.016 0.017 0.300 CL1 C8 #8 C7 12 37 37 0 119.949 1.454 -0.002 -0.003 0.500 C9 C8 #8 CL1 37 37 12 0 120.005 1.510 0.017 0.019 0.300 CL1 C8 #8 C9 12 37 37 0 120.005 1.510 -0.002 -0.003 0.500 C8 C9 #9 C10 37 37 37 0 120.142 0.165 0.017 -0.003 -0.411 C10 C9 #9 C8 37 37 37 0 120.142 0.165 0.028 -0.005 -0.411 C8 C9 #9 H9 37 37 5 0 120.457 -0.114 0.017 -0.001 0.250 H9 C9 #9 C8 5 37 37 0 120.457 -0.114 0.003 0.000 0.279 C10 C9 #9 H9 37 37 5 0 119.400 -1.171 0.028 -0.020 0.250 H9 C9 #9 C10 5 37 37 0 119.400 -1.171 0.003 -0.002 0.279 C5 C10 #10 C9 37 37 37 0 120.670 0.693 0.021 -0.015 -0.411 C9 C10 #10 C5 37 37 37 0 120.670 0.693 0.028 -0.020 -0.411 C5 C10 #10 H10 37 37 5 0 122.393 1.822 0.021 0.024 0.250 H10 C10 #10 C5 5 37 37 0 122.393 1.822 -0.002 -0.003 0.279 C9 C10 #10 H10 37 37 5 0 116.937 -3.634 0.028 -0.063 0.250 H10 C10 #10 C9 5 37 37 0 116.937 -3.634 -0.002 0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2315 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 H11 H21 #14 10 8 23 23 60.383 0.000 0.000 N2 N1 H21 H11 #13 10 8 23 23 -60.382 0.000 0.000 H11 N1 H21 N2 #2 23 8 23 10 59.184 0.000 0.000 N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 -0.020 N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 -0.020 C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 -0.020 N2 C3 N4 S1 #12 10 3 10 16 0.000 0.000 0.130 N2 C3 S1 N4 #4 10 3 16 10 0.000 0.000 0.130 N4 C3 S1 N2 #2 10 3 16 10 0.000 0.000 0.130 C3 N4 C5 H4 #16 3 10 37 28 0.000 0.000 -0.020 C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 -0.020 C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 -0.020 N4 C5 C6 C10 #10 10 37 37 37 0.000 0.000 0.035 N4 C5 C10 C6 #6 10 37 37 37 0.000 0.000 0.035 C6 C5 C10 N4 #4 37 37 37 10 0.000 0.000 0.035 C5 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 CL1 #11 37 37 37 12 0.000 0.000 0.035 C7 C8 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035 C9 C8 CL1 C7 #7 37 37 12 37 0.000 0.000 0.035 C8 C9 C10 H9 #19 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H10 #20 37 37 37 5 0.000 0.000 0.015 C5 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 H10 C5 #5 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 N4 8 10 3 10 0 0.000 0.000 0.000 6.000 0.000 N1 N2 #2 C3 #3 S1 8 10 3 16 0 -180.000 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.999 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.001 1.291 0.000 3.495 1.291 C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.045 0.000 0.000 0.000 0.000 C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.043 0.000 0.000 0.000 0.000 C3 N4 #4 C5 #5 C6 3 10 37 37 0 180.000 0.000 0.000 6.000 0.000 C3 N4 #4 C5 #5 C10 3 10 37 37 0 -0.002 0.000 0.000 6.000 0.000 N4 C3 #3 N2 #2 H2 10 3 10 28 0 179.999 0.000 0.000 3.495 1.291 N4 C5 #5 C6 #6 C7 10 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 C9 10 37 37 37 0 180.000 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.000 0.000 0.000 6.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.002 0.000 0.000 6.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 H10 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C10 C5 #5 N4 #4 H4 37 37 10 28 0 180.000 0.000 0.000 6.000 0.000 C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.997 0.000 0.000 7.000 0.000 CL1 C8 #8 C7 #7 H7 12 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 CL1 C8 #8 C9 #9 H9 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 S1 C3 #3 N2 #2 H2 16 3 10 28 0 0.000 0.000 0.000 6.000 0.000 S1 C3 #3 N4 #4 H4 16 3 10 28 0 179.998 0.000 0.000 6.000 0.000 H11 N1 #1 N2 #2 H2 23 8 10 28 0 56.955 0.000 0.000 0.000 0.000 H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.956 0.000 0.000 0.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.2910 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.528 23.474 44.300 -20.826 -16.237 1.291 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 N1 #1 2.642 4.167 6.120 -1.952 36.889 3.962 0.072 C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069 C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068 C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069 C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068 C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067 C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068 C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068 C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068 C9 #9 C3 #3 4.583 -0.049 0.015 -0.064 -5.376 4.095 0.067 C9 #9 N4 #4 3.753 -0.045 0.180 -0.225 5.374 4.055 0.068 C9 #9 C6 #6 2.777 4.207 6.135 -1.927 1.982 4.193 0.068 C10 #10 N2 #2 4.522 -0.050 0.016 -0.066 4.587 4.055 0.068 C10 #10 C3 #3 3.190 0.611 1.288 -0.676 -5.765 4.095 0.067 C10 #10 C7 #7 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136 CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136 CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136 S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.261 4.401 0.125 S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128 S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128 S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128 S1 #12 C10 #10 3.418 1.480 2.912 -1.432 5.458 4.459 0.128 H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028 H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.717 2.657 0.017 H4 #16 N2 #2 2.232 0.020 0.114 -0.094 -17.002 2.602 0.017 H4 #16 C6 #6 2.506 0.617 1.071 -0.454 -5.408 3.403 0.031 H4 #16 C10 #10 3.366 -0.031 0.036 -0.067 -4.047 3.403 0.031 H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022 H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022 H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.730 3.563 0.030 H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025 H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H6 #17 C10 #10 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021 H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025 H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #18 CL1 #11 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053 H7 #18 H6 #17 2.456 0.068 0.216 -0.149 2.237 2.970 0.022 H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025 H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053 H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027 H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.168 3.563 0.030 H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025 H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038 H10 #20 H9 #19 2.426 0.088 0.248 -0.161 2.264 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COTPEG ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7 O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1 C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5 H32 #13 5 H41 #14 5 H42 #15 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC H32 #13 HC H41 #14 HC H42 #15 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570 O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061 C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.95150 Bond Stretching 1.24254 Angle Bending 4.40454 Out-of-Plane Bending 0.00000 Stretch-Bend 0.50546 Bond Torsion Rotatable Bonds -0.94257 Ring Bonds 0.00000 Total Torsion -0.94257 Nonbonded vdW Repulsion 16.41081 vdW Attraction -9.77177 Net vdW 6.63904 Electrostatic 32.10248 RMS gradient = 1.29E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 32 41 0 1.270 1.261 0.009 0.060 9.756 O2 #2 C1 #6 32 41 0 1.273 1.261 0.012 0.096 9.756 O3 #3 C2 #7 7 3 0 1.232 1.222 0.010 0.098 12.950 O4 #4 C5 #10 7 3 0 1.219 1.222 -0.003 0.010 12.950 O5 #5 C5 #10 6 3 0 1.350 1.355 -0.005 0.009 5.801 O5 #5 H5 #11 6 24 0 0.979 0.981 -0.002 0.002 7.403 C1 #6 C2 #7 41 3 0 1.535 1.482 0.053 0.768 4.286 C2 #7 C3 #8 3 1 0 1.511 1.492 0.019 0.102 4.190 C3 #8 C4 #9 1 1 0 1.523 1.508 0.015 0.064 4.258 C3 #8 H31 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #8 H32 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #9 C5 #10 1 3 0 1.500 1.492 0.008 0.020 4.190 C4 #9 H41 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #9 H42 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.2425 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O5 #5 H5 3 6 24 0 103.022 111.948 -8.926 1.082 0.583 O1 C1 #6 O2 32 41 32 0 126.793 130.600 -3.807 0.385 1.181 O1 C1 #6 C2 32 41 3 0 118.217 114.810 3.407 0.301 1.210 O2 C1 #6 C2 32 41 3 0 114.990 114.810 0.180 0.001 1.210 O3 C2 #7 C1 7 3 41 0 118.320 112.087 6.233 1.044 1.281 O3 C2 #7 C3 7 3 1 0 123.629 124.410 -0.781 0.013 0.938 C1 C2 #7 C3 41 3 1 0 118.051 116.681 1.370 0.037 0.897 C2 C3 #8 C4 3 1 1 0 111.058 107.517 3.541 0.208 0.777 C2 C3 #8 H31 3 1 5 0 108.559 108.385 0.174 0.000 0.650 C2 C3 #8 H32 3 1 5 0 108.557 108.385 0.172 0.000 0.650 C4 C3 #8 H31 1 1 5 0 110.076 110.549 -0.473 0.003 0.636 C4 C3 #8 H32 1 1 5 0 110.078 110.549 -0.471 0.003 0.636 H31 C3 #8 H32 5 1 5 0 108.449 108.836 -0.387 0.002 0.516 C3 C4 #9 C5 1 1 3 0 111.778 107.517 4.261 0.300 0.777 C3 C4 #9 H41 1 1 5 0 110.007 110.549 -0.542 0.004 0.636 C3 C4 #9 H42 1 1 5 0 110.007 110.549 -0.542 0.004 0.636 C5 C4 #9 H41 3 1 5 0 108.191 108.385 -0.194 0.001 0.650 C5 C4 #9 H42 3 1 5 0 108.192 108.385 -0.193 0.001 0.650 H41 C4 #9 H42 5 1 5 0 108.583 108.836 -0.253 0.001 0.516 O4 C5 #10 O5 7 3 6 0 119.671 124.425 -4.754 0.591 1.155 O4 C5 #10 C4 7 3 1 0 128.342 124.410 3.932 0.309 0.938 O5 C5 #10 C4 6 3 1 0 111.987 109.716 2.271 0.116 1.043 TOTAL ANGLE STRAIN ENERGY = 4.4045 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O5 #5 H5 3 6 24 0 103.022 -8.926 -0.005 0.023 0.215 H5 O5 #5 C5 24 6 3 0 103.022 -8.926 -0.002 0.003 0.064 O1 C1 #6 O2 32 41 32 0 126.793 -3.807 0.009 -0.058 0.652 O2 C1 #6 O1 32 41 32 0 126.793 -3.807 0.012 -0.074 0.652 O1 C1 #6 C2 32 41 3 0 118.217 3.407 0.009 0.024 0.300 C2 C1 #6 O1 3 41 32 0 118.217 3.407 0.053 0.135 0.300 O2 C1 #6 C2 32 41 3 0 114.990 0.180 0.012 0.002 0.300 C2 C1 #6 O2 3 41 32 0 114.990 0.180 0.053 0.007 0.300 O3 C2 #7 C1 7 3 41 0 118.320 6.233 0.010 0.049 0.300 C1 C2 #7 O3 41 3 7 0 118.320 6.233 0.053 0.247 0.300 O3 C2 #7 C3 7 3 1 0 123.629 -0.781 0.010 -0.017 0.856 C3 C2 #7 O3 1 3 7 0 123.629 -0.781 0.019 -0.006 0.154 C1 C2 #7 C3 41 3 1 0 118.051 1.370 0.053 0.054 0.300 C3 C2 #7 C1 1 3 41 0 118.051 1.370 0.019 0.019 0.300 C2 C3 #8 C4 3 1 1 0 111.058 3.541 0.019 0.015 0.092 C4 C3 #8 C2 1 1 3 0 111.058 3.541 0.015 0.028 0.211 C2 C3 #8 H31 3 1 5 0 108.559 0.174 0.019 0.001 0.157 H31 C3 #8 C2 5 1 3 0 108.559 0.174 0.003 0.000 0.115 C2 C3 #8 H32 3 1 5 0 108.557 0.172 0.019 0.001 0.157 H32 C3 #8 C2 5 1 3 0 108.557 0.172 0.003 0.000 0.115 C4 C3 #8 H31 1 1 5 0 110.076 -0.473 0.015 -0.004 0.227 H31 C3 #8 C4 5 1 1 0 110.076 -0.473 0.003 0.000 0.070 C4 C3 #8 H32 1 1 5 0 110.078 -0.471 0.015 -0.004 0.227 H32 C3 #8 C4 5 1 1 0 110.078 -0.471 0.003 0.000 0.070 H31 C3 #8 H32 5 1 5 0 108.449 -0.387 0.003 0.000 0.115 H32 C3 #8 H31 5 1 5 0 108.449 -0.387 0.003 0.000 0.115 C3 C4 #9 C5 1 1 3 0 111.778 4.261 0.015 0.033 0.211 C5 C4 #9 C3 3 1 1 0 111.778 4.261 0.008 0.008 0.092 C3 C4 #9 H41 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227 H41 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070 C3 C4 #9 H42 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227 H42 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070 C5 C4 #9 H41 3 1 5 0 108.191 -0.194 0.008 -0.001 0.157 H41 C4 #9 C5 5 1 3 0 108.191 -0.194 0.003 0.000 0.115 C5 C4 #9 H42 3 1 5 0 108.192 -0.193 0.008 -0.001 0.157 H42 C4 #9 C5 5 1 3 0 108.192 -0.193 0.003 0.000 0.115 H41 C4 #9 H42 5 1 5 0 108.583 -0.253 0.003 0.000 0.115 H42 C4 #9 H41 5 1 5 0 108.583 -0.253 0.003 0.000 0.115 O4 C5 #10 O5 7 3 6 0 119.671 -4.754 -0.003 0.023 0.578 O5 C5 #10 O4 6 3 7 0 119.671 -4.754 -0.005 0.028 0.494 O4 C5 #10 C4 7 3 1 0 128.342 3.932 -0.003 -0.028 0.856 C4 C5 #10 O4 1 3 7 0 128.342 3.932 0.008 0.013 0.154 O5 C5 #10 C4 6 3 1 0 111.987 2.271 -0.005 -0.020 0.732 C4 C5 #10 O5 1 3 6 0 111.987 2.271 0.008 0.016 0.338 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5055 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #7 32 41 32 3 0.000 0.000 0.180 O1 C1 C2 O2 #2 32 41 3 32 0.000 0.000 0.180 O2 C1 C2 O1 #1 32 41 3 32 0.000 0.000 0.180 O3 C2 C1 C3 #8 7 3 41 1 0.000 0.000 0.134 O3 C2 C3 C1 #6 7 3 1 41 0.000 0.000 0.134 C1 C2 C3 O3 #3 41 3 1 7 0.000 0.000 0.134 O4 C5 O5 C4 #9 7 3 6 1 0.000 0.000 0.141 O4 C5 C4 O5 #5 7 3 1 6 0.000 0.000 0.141 O5 C5 C4 O4 #4 6 3 1 7 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #6 C2 #7 O3 32 41 3 7 0 0.000 0.000 0.000 1.800 0.000 O1 C1 #6 C2 #7 C3 32 41 3 1 0 -180.000 0.000 0.000 1.800 0.000 O2 C1 #6 C2 #7 O3 32 41 3 7 0 180.000 0.000 0.000 1.800 0.000 O2 C1 #6 C2 #7 C3 32 41 3 1 0 0.000 0.000 0.000 1.800 0.000 O3 C2 #7 C3 #8 C4 7 3 1 1 0 0.000 1.150 0.825 0.139 0.325 O3 C2 #7 C3 #8 H31 7 3 1 5 0 121.150 -0.564 0.659 -1.407 0.308 O3 C2 #7 C3 #8 H32 7 3 1 5 0 -121.151 -0.564 0.659 -1.407 0.308 O4 C5 #10 O5 #5 H5 7 3 6 24 0 0.001 1.604 1.662 6.152 -0.058 O4 C5 #10 C4 #9 C3 7 3 1 1 0 0.000 1.150 0.825 0.139 0.325 O4 C5 #10 C4 #9 H41 7 3 1 5 0 -121.272 -0.562 0.659 -1.407 0.308 O4 C5 #10 C4 #9 H42 7 3 1 5 0 121.271 -0.562 0.659 -1.407 0.308 O5 C5 #10 C4 #9 C3 6 3 1 1 0 -180.000 0.000 -0.117 -0.333 0.202 O5 C5 #10 C4 #9 H41 6 3 1 5 0 58.729 -0.455 0.000 -0.624 0.330 O5 C5 #10 C4 #9 H42 6 3 1 5 0 -58.728 -0.455 0.000 -0.624 0.330 C1 C2 #7 C3 #8 C4 41 3 1 1 0 -180.000 0.000 0.000 0.400 0.300 C1 C2 #7 C3 #8 H31 41 3 1 5 0 -58.850 0.293 0.000 0.400 0.300 C1 C2 #7 C3 #8 H32 41 3 1 5 0 58.849 0.293 0.000 0.400 0.300 C2 C3 #8 C4 #9 C5 3 1 1 3 0 -180.000 0.000 0.443 0.000 -1.140 C2 C3 #8 C4 #9 H41 3 1 1 5 0 -59.785 -0.149 -0.256 0.058 0.000 C2 C3 #8 C4 #9 H42 3 1 1 5 0 59.785 -0.149 -0.256 0.058 0.000 C4 C5 #10 O5 #5 H5 1 3 6 24 0 180.000 0.000 -1.166 5.078 -0.545 C5 C4 #9 C3 #8 H31 3 1 1 5 0 59.746 -0.149 -0.256 0.058 0.000 C5 C4 #9 C3 #8 H32 3 1 1 5 0 -59.747 -0.149 -0.256 0.058 0.000 H31 C3 #8 C4 #9 H41 5 1 1 5 0 179.960 0.000 0.284 -1.386 0.314 H31 C3 #8 C4 #9 H42 5 1 1 5 0 -60.469 -0.837 0.284 -1.386 0.314 H32 C3 #8 C4 #9 H41 5 1 1 5 0 60.467 -0.837 0.284 -1.386 0.314 H32 C3 #8 C4 #9 H42 5 1 1 5 0 -179.962 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.9426 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 37.799 6.639 16.411 -9.772 32.102 -0.943 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 2.720 0.915 1.780 -0.866 46.124 3.559 0.076 O3 #3 O2 #2 3.474 -0.074 0.103 -0.177 36.253 3.559 0.076 C2 #7 O4 #4 4.354 -0.041 0.010 -0.051 -15.558 3.776 0.066 C3 #8 O1 #1 3.757 -0.069 0.079 -0.147 -3.592 3.795 0.069 C3 #8 O2 #2 2.789 1.395 2.408 -1.014 -4.817 3.795 0.069 C3 #8 O4 #4 2.858 0.824 1.593 -0.769 -2.978 3.747 0.067 C3 #8 O5 #5 3.704 -0.067 0.085 -0.153 -2.631 3.771 0.068 C4 #9 O2 #2 4.294 -0.048 0.014 -0.061 -4.197 3.795 0.069 C4 #9 O3 #3 2.769 1.254 2.196 -0.943 -3.072 3.747 0.067 C4 #9 C1 #6 3.928 -0.068 0.075 -0.143 3.617 3.961 0.068 C5 #10 O3 #3 4.261 -0.046 0.014 -0.059 -28.937 3.776 0.066 C5 #10 C2 #7 3.838 -0.064 0.109 -0.173 15.280 3.984 0.068 H5 #11 O4 #4 2.177 -0.001 0.080 -0.081 -31.877 2.443 0.019 H5 #11 C4 #9 3.170 -0.032 0.050 -0.082 2.359 3.276 0.033 H31 #12 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034 H31 #12 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036 H31 #12 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036 H31 #12 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H31 #12 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027 H32 #13 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034 H32 #13 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036 H32 #13 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036 H32 #13 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H32 #13 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027 H41 #14 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036 H41 #14 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036 H41 #14 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035 H41 #14 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H41 #14 H31 #12 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H41 #14 H32 #13 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H42 #15 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036 H42 #15 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036 H42 #15 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035 H42 #15 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H42 #15 H31 #12 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H42 #15 H32 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COTRIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67 N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37 C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37 C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37 H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5 H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5 H121 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC H121 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868 N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028 C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150 C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150 H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150 H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150 H121 #25 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000 N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000 C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000 C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000 H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000 H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000 H121 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.34354 Bond Stretching 3.69826 Angle Bending 4.07566 Out-of-Plane Bending 0.01820 Stretch-Bend 0.01868 Bond Torsion Rotatable Bonds 3.59710 Ring Bonds 0.05324 Total Torsion 3.65033 Nonbonded vdW Repulsion 63.20487 vdW Attraction -28.13071 Net vdW 35.07416 Electrostatic -0.19175 RMS gradient = 3.13E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O11 #1 N11 #3 32 69 0 1.266 1.261 0.005 0.012 6.098 O21 #2 N21 #4 32 67 0 1.278 1.269 0.009 0.047 7.926 N11 #3 C21 #6 69 37 0 1.384 1.352 0.032 0.367 5.396 N11 #3 C61 #10 69 37 0 1.385 1.352 0.033 0.398 5.396 N21 #4 N31 #5 67 9 0 1.274 1.258 0.016 0.128 6.752 N21 #4 C41 #8 67 37 1 1.475 1.430 0.045 0.617 4.725 N31 #5 C71 #11 9 37 1 1.403 1.393 0.010 0.043 5.529 C21 #6 C31 #7 37 37 0 1.396 1.374 0.022 0.183 5.573 C21 #6 H21 #17 37 5 0 1.080 1.084 -0.004 0.008 5.306 C31 #7 C41 #8 37 37 0 1.400 1.374 0.026 0.249 5.573 C31 #7 H31 #18 37 5 0 1.089 1.084 0.005 0.008 5.306 C41 #8 C51 #9 37 37 0 1.399 1.374 0.025 0.248 5.573 C51 #9 C61 #10 37 37 0 1.396 1.374 0.022 0.193 5.573 C51 #9 H51 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C61 #10 H61 #20 37 5 0 1.080 1.084 -0.004 0.007 5.306 C71 #11 C81 #12 37 37 0 1.399 1.374 0.025 0.237 5.573 C71 #11 C121 #16 37 37 0 1.399 1.374 0.025 0.237 5.573 C81 #12 C91 #13 37 37 0 1.396 1.374 0.022 0.194 5.573 C81 #12 H81 #21 37 5 0 1.087 1.084 0.003 0.002 5.306 C91 #13 C101 #14 37 37 0 1.394 1.374 0.020 0.155 5.573 C91 #13 H91 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C101 #14 C111 #15 37 37 0 1.394 1.374 0.020 0.155 5.573 C101 #14 H101 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C111 #15 C121 #16 37 37 0 1.396 1.374 0.022 0.192 5.573 C111 #15 H111 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C121 #16 H121 #25 37 5 0 1.087 1.084 0.003 0.002 5.306 TOTAL BOND STRAIN ENERGY = 3.6983 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O11 N11 #3 C21 32 69 37 0 120.913 121.777 -0.864 0.018 1.123 O11 N11 #3 C61 32 69 37 0 120.742 121.777 -1.035 0.027 1.123 C21 N11 #3 C61 37 69 37 0 118.345 116.447 1.898 0.095 1.223 O21 N21 #4 N31 32 67 9 0 125.535 125.531 0.004 0.000 1.325 O21 N21 #4 C41 32 67 37 1 118.535 120.019 -1.484 0.061 1.240 N31 N21 #4 C41 9 67 37 1 115.930 115.979 -0.049 0.000 1.186 N21 N31 #5 C71 67 9 37 1 117.717 111.871 5.846 0.931 1.296 N11 C21 #6 C31 69 37 37 0 121.549 116.778 4.771 0.421 0.872 N11 C21 #6 H21 69 37 5 0 113.428 111.638 1.790 0.055 0.794 C31 C21 #6 H21 37 37 5 0 125.023 120.571 4.452 0.237 0.563 C21 C31 #7 C41 37 37 37 0 119.591 119.977 -0.386 0.002 0.669 C21 C31 #7 H31 37 37 5 0 119.222 120.571 -1.349 0.023 0.563 C41 C31 #7 H31 37 37 5 0 121.187 120.571 0.616 0.005 0.563 N21 C41 #8 C31 67 37 37 1 119.284 114.980 4.304 0.419 1.064 N21 C41 #8 C51 67 37 37 1 121.284 114.980 6.304 0.886 1.064 C31 C41 #8 C51 37 37 37 0 119.432 119.977 -0.545 0.004 0.669 C41 C51 #9 C61 37 37 37 0 119.359 119.977 -0.618 0.006 0.669 C41 C51 #9 H51 37 37 5 0 121.885 120.571 1.314 0.021 0.563 C61 C51 #9 H51 37 37 5 0 118.757 120.571 -1.814 0.041 0.563 N11 C61 #10 C51 69 37 37 0 121.725 116.778 4.947 0.452 0.872 N11 C61 #10 H61 69 37 5 0 113.256 111.638 1.618 0.045 0.794 C51 C61 #10 H61 37 37 5 0 125.019 120.571 4.448 0.237 0.563 N31 C71 #11 C81 9 37 37 1 120.368 121.003 -0.635 0.009 0.974 N31 C71 #11 C121 9 37 37 1 120.371 121.003 -0.632 0.009 0.974 C81 C71 #11 C121 37 37 37 0 119.182 119.977 -0.795 0.009 0.669 C71 C81 #12 C91 37 37 37 0 120.435 119.977 0.458 0.003 0.669 C71 C81 #12 H81 37 37 5 0 120.039 120.571 -0.532 0.004 0.563 C91 C81 #12 H81 37 37 5 0 119.525 120.571 -1.046 0.014 0.563 C81 C91 #13 C101 37 37 37 0 119.967 119.977 -0.010 0.000 0.669 C81 C91 #13 H91 37 37 5 0 119.999 120.571 -0.572 0.004 0.563 C101 C91 #13 H91 37 37 5 0 120.034 120.571 -0.537 0.004 0.563 C91 C101 #14 C111 37 37 37 0 119.999 119.977 0.022 0.000 0.669 C91 C101 #14 H101 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C111 C101 #14 H101 37 37 5 0 120.001 120.571 -0.570 0.004 0.563 C101 C111 #15 C121 37 37 37 0 119.967 119.977 -0.010 0.000 0.669 C101 C111 #15 H111 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C121 C111 #15 H111 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C71 C121 #16 C111 37 37 37 0 120.438 119.977 0.461 0.003 0.669 C71 C121 #16 H121 37 37 5 0 120.034 120.571 -0.537 0.004 0.563 C111 C121 #16 H121 37 37 5 0 119.528 120.571 -1.043 0.014 0.563 TOTAL ANGLE STRAIN ENERGY = 4.0757 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O11 N11 #3 C21 32 69 37 0 120.913 -0.864 0.005 -0.011 1.018 C21 N11 #3 O11 37 69 32 0 120.913 -0.864 0.032 -0.029 0.418 O11 N11 #3 C61 32 69 37 0 120.742 -1.035 0.005 -0.014 1.018 C61 N11 #3 O11 37 69 32 0 120.742 -1.035 0.033 -0.036 0.418 C21 N11 #3 C61 37 69 37 0 118.345 1.898 0.032 -0.026 -0.169 C61 N11 #3 C21 37 69 37 0 118.345 1.898 0.033 -0.027 -0.169 O21 N21 #4 N31 32 67 9 0 125.535 0.004 0.009 0.000 0.300 N31 N21 #4 O21 9 67 32 0 125.535 0.004 0.016 0.000 0.300 O21 N21 #4 C41 32 67 37 2 118.535 -1.484 0.009 -0.010 0.300 C41 N21 #4 O21 37 67 32 2 118.535 -1.484 0.045 -0.050 0.300 N31 N21 #4 C41 9 67 37 2 115.930 -0.049 0.016 -0.001 0.300 C41 N21 #4 N31 37 67 9 2 115.930 -0.049 0.045 -0.002 0.300 N21 N31 #5 C71 67 9 37 1 117.717 5.846 0.016 0.073 0.300 C71 N31 #5 N21 37 9 67 1 117.717 5.846 0.010 0.046 0.300 N11 C21 #6 C31 69 37 37 0 121.549 4.771 0.032 -0.211 -0.555 C31 C21 #6 N11 37 37 69 0 121.549 4.771 0.022 -0.064 -0.244 N11 C21 #6 H21 69 37 5 0 113.428 1.790 0.032 0.056 0.391 H21 C21 #6 N11 5 37 69 0 113.428 1.790 -0.004 -0.006 0.273 C31 C21 #6 H21 37 37 5 0 125.023 4.452 0.022 0.061 0.250 H21 C21 #6 C31 5 37 37 0 125.023 4.452 -0.004 -0.014 0.279 C21 C31 #7 C41 37 37 37 0 119.591 -0.386 0.022 0.009 -0.411 C41 C31 #7 C21 37 37 37 0 119.591 -0.386 0.026 0.010 -0.411 C21 C31 #7 H31 37 37 5 0 119.222 -1.349 0.022 -0.019 0.250 H31 C31 #7 C21 5 37 37 0 119.222 -1.349 0.005 -0.004 0.279 C41 C31 #7 H31 37 37 5 0 121.187 0.616 0.026 0.010 0.250 H31 C31 #7 C41 5 37 37 0 121.187 0.616 0.005 0.002 0.279 N21 C41 #8 C31 67 37 37 2 119.284 4.304 0.045 0.144 0.300 C31 C41 #8 N21 37 37 67 2 119.284 4.304 0.026 0.083 0.300 N21 C41 #8 C51 67 37 37 2 121.284 6.304 0.045 0.212 0.300 C51 C41 #8 N21 37 37 67 2 121.284 6.304 0.025 0.121 0.300 C31 C41 #8 C51 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411 C51 C41 #8 C31 37 37 37 0 119.432 -0.545 0.025 0.014 -0.411 C41 C51 #9 C61 37 37 37 0 119.359 -0.618 0.025 0.016 -0.411 C61 C51 #9 C41 37 37 37 0 119.359 -0.618 0.022 0.014 -0.411 C41 C51 #9 H51 37 37 5 0 121.885 1.314 0.025 0.021 0.250 H51 C51 #9 C41 5 37 37 0 121.885 1.314 0.003 0.003 0.279 C61 C51 #9 H51 37 37 5 0 118.757 -1.814 0.022 -0.026 0.250 H51 C51 #9 C61 5 37 37 0 118.757 -1.814 0.003 -0.004 0.279 N11 C61 #10 C51 69 37 37 0 121.725 4.947 0.033 -0.228 -0.555 C51 C61 #10 N11 37 37 69 0 121.725 4.947 0.022 -0.068 -0.244 N11 C61 #10 H61 69 37 5 0 113.256 1.618 0.033 0.053 0.391 H61 C61 #10 N11 5 37 69 0 113.256 1.618 -0.004 -0.005 0.273 C51 C61 #10 H61 37 37 5 0 125.019 4.448 0.022 0.063 0.250 H61 C61 #10 C51 5 37 37 0 125.019 4.448 -0.004 -0.013 0.279 N31 C71 #11 C81 9 37 37 1 120.368 -0.635 0.010 -0.005 0.300 C81 C71 #11 N31 37 37 9 1 120.368 -0.635 0.025 -0.012 0.300 N31 C71 #11 C121 9 37 37 1 120.371 -0.632 0.010 -0.005 0.300 C121 C71 #11 N31 37 37 9 1 120.371 -0.632 0.025 -0.012 0.300 C81 C71 #11 C121 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411 C121 C71 #11 C81 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411 C71 C81 #12 C91 37 37 37 0 120.435 0.458 0.025 -0.012 -0.411 C91 C81 #12 C71 37 37 37 0 120.435 0.458 0.022 -0.011 -0.411 C71 C81 #12 H81 37 37 5 0 120.039 -0.532 0.025 -0.008 0.250 H81 C81 #12 C71 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279 C91 C81 #12 H81 37 37 5 0 119.525 -1.046 0.022 -0.015 0.250 H81 C81 #12 C91 5 37 37 0 119.525 -1.046 0.003 -0.002 0.279 C81 C91 #13 C101 37 37 37 0 119.967 -0.010 0.022 0.000 -0.411 C101 C91 #13 C81 37 37 37 0 119.967 -0.010 0.020 0.000 -0.411 C81 C91 #13 H91 37 37 5 0 119.999 -0.572 0.022 -0.008 0.250 H91 C91 #13 C81 5 37 37 0 119.999 -0.572 0.003 -0.001 0.279 C101 C91 #13 H91 37 37 5 0 120.034 -0.537 0.020 -0.007 0.250 H91 C91 #13 C101 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279 C91 C101 #14 C111 37 37 37 0 119.999 0.022 0.020 0.000 -0.411 C111 C101 #14 C91 37 37 37 0 119.999 0.022 0.020 0.000 -0.411 C91 C101 #14 H101 37 37 5 0 120.000 -0.571 0.020 -0.007 0.250 H101 C101 #14 C91 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279 C111 C101 #14 H101 37 37 5 0 120.001 -0.570 0.020 -0.007 0.250 H101 C101 #14 C111 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279 C101 C111 #15 C121 37 37 37 0 119.967 -0.010 0.020 0.000 -0.411 C121 C111 #15 C101 37 37 37 0 119.967 -0.010 0.022 0.000 -0.411 C101 C111 #15 H111 37 37 5 0 120.032 -0.539 0.020 -0.007 0.250 H111 C111 #15 C101 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C121 C111 #15 H111 37 37 5 0 120.000 -0.571 0.022 -0.008 0.250 H111 C111 #15 C121 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279 C71 C121 #16 C111 37 37 37 0 120.438 0.461 0.025 -0.012 -0.411 C111 C121 #16 C71 37 37 37 0 120.438 0.461 0.022 -0.011 -0.411 C71 C121 #16 H121 37 37 5 0 120.034 -0.537 0.025 -0.008 0.250 H121 C121 #16 C71 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279 C111 C121 #16 H121 37 37 5 0 119.528 -1.043 0.022 -0.015 0.250 H121 C121 #16 C111 5 37 37 0 119.528 -1.043 0.003 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0187 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O11 N11 C21 C61 #10 32 69 37 37 0.000 0.000 0.067 O11 N11 C61 C21 #6 32 69 37 37 0.000 0.000 0.067 C21 N11 C61 O11 #1 37 69 37 32 0.000 0.000 0.067 O21 N21 N31 C41 #8 32 67 9 37 0.000 0.000 0.070 O21 N21 C41 N31 #5 32 67 37 9 0.000 0.000 0.070 N31 N21 C41 O21 #2 9 67 37 32 0.000 0.000 0.070 N11 C21 C31 H21 #17 69 37 37 5 0.000 0.000 0.016 N11 C21 H21 C31 #7 69 37 5 37 0.000 0.000 0.016 C31 C21 H21 N11 #3 37 37 5 69 0.000 0.000 0.016 C21 C31 C41 H31 #18 37 37 37 5 0.000 0.000 0.015 C21 C31 H31 C41 #8 37 37 5 37 0.000 0.000 0.015 C41 C31 H31 C21 #6 37 37 5 37 0.000 0.000 0.015 N21 C41 C31 C51 #9 67 37 37 37 0.000 0.000 0.035 N21 C41 C51 C31 #7 67 37 37 37 0.000 0.000 0.035 C31 C41 C51 N21 #4 37 37 37 67 0.000 0.000 0.035 C41 C51 C61 H51 #19 37 37 37 5 0.000 0.000 0.015 C41 C51 H51 C61 #10 37 37 5 37 0.000 0.000 0.015 C61 C51 H51 C41 #8 37 37 5 37 0.000 0.000 0.015 N11 C61 C51 H61 #20 69 37 37 5 0.000 0.000 0.016 N11 C61 H61 C51 #9 69 37 5 37 0.000 0.000 0.016 C51 C61 H61 N11 #3 37 37 5 69 0.000 0.000 0.016 N31 C71 C81 C121 #16 9 37 37 37 2.808 0.006 0.035 N31 C71 C121 C81 #12 9 37 37 37 -2.808 0.006 0.035 C81 C71 C121 N31 #5 37 37 37 9 2.774 0.006 0.035 C71 C81 C91 H81 #21 37 37 37 5 0.308 0.000 0.015 C71 C81 H81 C91 #13 37 37 5 37 -0.307 0.000 0.015 C91 C81 H81 C71 #11 37 37 5 37 0.305 0.000 0.015 C81 C91 C101 H91 #22 37 37 37 5 0.059 0.000 0.015 C81 C91 H91 C101 #14 37 37 5 37 -0.059 0.000 0.015 C101 C91 H91 C81 #12 37 37 5 37 0.059 0.000 0.015 C91 C101 C111 H101 #23 37 37 37 5 0.000 0.000 0.015 C91 C101 H101 C111 #15 37 37 5 37 0.000 0.000 0.015 C111 C101 H101 C91 #13 37 37 5 37 0.000 0.000 0.015 C101 C111 C121 H111 #24 37 37 37 5 0.058 0.000 0.015 C101 C111 H111 C121 #16 37 37 5 37 -0.059 0.000 0.015 C121 C111 H111 C101 #14 37 37 5 37 0.059 0.000 0.015 C71 C121 C111 H121 #25 37 37 37 5 -0.311 0.000 0.015 C71 C121 H121 C111 #15 37 37 5 37 0.310 0.000 0.015 C111 C121 H121 C71 #11 37 37 5 37 -0.309 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0182 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O11 N11 #3 C21 #6 C31 32 69 37 37 0 180.000 0.000 0.000 7.000 0.000 O11 N11 #3 C21 #6 H21 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000 O11 N11 #3 C61 #10 C51 32 69 37 37 0 180.000 0.000 0.000 7.000 0.000 O11 N11 #3 C61 #10 H61 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000 O21 N21 #4 N31 #5 C71 32 67 9 37 0 0.000 0.000 0.000 12.000 0.000 O21 N21 #4 C41 #8 C31 32 67 37 37 1 0.001 0.000 0.000 1.800 0.000 O21 N21 #4 C41 #8 C51 32 67 37 37 1 -180.000 0.000 0.000 1.800 0.000 N11 C21 #6 C31 #7 C41 69 37 37 37 0 0.001 0.000 0.000 7.000 0.000 N11 C21 #6 C31 #7 H31 69 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 N11 C61 #10 C51 #9 C41 69 37 37 37 0 0.000 0.000 0.000 7.000 0.000 N11 C61 #10 C51 #9 H51 69 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 N21 N31 #5 C71 #11 C81 67 9 37 37 1 -91.627 1.799 0.000 1.800 0.000 N21 N31 #5 C71 #11 C121 67 9 37 37 1 91.628 1.799 0.000 1.800 0.000 N21 C41 #8 C31 #7 C21 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N21 C41 #8 C31 #7 H31 67 37 37 5 0 0.000 0.000 0.000 7.000 0.000 N21 C41 #8 C51 #9 C61 67 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 N21 C41 #8 C51 #9 H51 67 37 37 5 0 0.000 0.000 0.000 7.000 0.000 N31 N21 #4 C41 #8 C31 9 67 37 37 1 -180.000 0.000 0.000 1.800 0.000 N31 N21 #4 C41 #8 C51 9 67 37 37 1 0.000 0.000 0.000 1.800 0.000 N31 C71 #11 C81 #12 C91 9 37 37 37 0 -178.033 0.008 0.000 7.000 0.000 N31 C71 #11 C81 #12 H81 9 37 37 5 0 2.323 0.012 0.000 7.000 0.000 N31 C71 #11 C121 #16 C111 9 37 37 37 0 178.034 0.008 0.000 7.000 0.000 N31 C71 #11 C121 #16 H121 9 37 37 5 0 -2.326 0.012 0.000 7.000 0.000 C21 N11 #3 C61 #10 C51 37 69 37 37 0 0.001 0.000 0.000 7.000 0.000 C21 N11 #3 C61 #10 H61 37 69 37 5 0 -179.999 0.000 0.000 7.000 0.000 C21 C31 #7 C41 #8 C51 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C31 C21 #6 N11 #3 C61 37 37 69 37 0 -0.001 0.000 0.000 7.000 0.000 C31 C41 #8 C51 #9 C61 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C31 C41 #8 C51 #9 H51 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C41 N21 #4 N31 #5 C71 37 67 9 37 0 -179.999 0.000 0.000 12.000 0.000 C41 C31 #7 C21 #6 H21 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C41 C51 #9 C61 #10 H61 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C51 C41 #8 C31 #7 H31 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C61 N11 #3 C21 #6 H21 37 69 37 5 0 180.000 0.000 0.000 7.000 0.000 C71 C81 #12 C91 #13 C101 37 37 37 37 0 0.548 0.001 0.000 7.000 0.000 C71 C81 #12 C91 #13 H91 37 37 37 5 0 -179.384 0.001 0.000 7.000 0.000 C71 C121 #16 C111 #15 C101 37 37 37 37 0 -0.551 0.001 0.000 7.000 0.000 C71 C121 #16 C111 #15 H111 37 37 37 5 0 179.382 0.001 0.000 7.000 0.000 C81 C71 #11 C121 #16 C111 37 37 37 37 0 1.250 0.003 0.000 7.000 0.000 C81 C71 #11 C121 #16 H121 37 37 37 5 0 -179.109 0.002 0.000 7.000 0.000 C81 C91 #13 C101 #14 C111 37 37 37 37 0 0.166 0.000 0.000 7.000 0.000 C81 C91 #13 C101 #14 H101 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000 C91 C81 #12 C71 #11 C121 37 37 37 37 0 -1.249 0.003 0.000 7.000 0.000 C91 C101 #14 C111 #15 C121 37 37 37 37 0 -0.165 0.000 0.000 7.000 0.000 C91 C101 #14 C111 #15 H111 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000 C101 C91 #13 C81 #12 H81 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000 C101 C111 #15 C121 #16 H121 37 37 37 5 0 179.807 0.000 0.000 7.000 0.000 C111 C101 #14 C91 #13 H91 37 37 37 5 0 -179.901 0.000 0.000 7.000 0.000 C121 C71 #11 C81 #12 H81 37 37 37 5 0 179.107 0.002 0.000 7.000 0.000 C121 C111 #15 C101 #14 H101 37 37 37 5 0 179.837 0.000 0.000 7.000 0.000 H21 C21 #6 C31 #7 H31 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H51 C51 #9 C61 #10 H61 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H81 C81 #12 C91 #13 H91 5 37 37 5 0 0.262 0.000 0.000 7.000 0.000 H91 C91 #13 C101 #14 H101 5 37 37 5 0 0.096 0.000 0.000 7.000 0.000 H101 C101 #14 C111 #15 H111 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000 H111 C111 #15 C121 #16 H121 5 37 37 5 0 -0.260 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.6503 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.480 35.074 63.205 -28.131 -0.192 3.597 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N21 #4 N11 #3 4.286 -0.053 0.017 -0.070 37.961 3.840 0.072 C21 #6 O21 #2 4.167 -0.059 0.033 -0.091 3.016 3.955 0.064 C21 #6 N21 #4 3.761 -0.050 0.163 -0.213 -3.432 4.035 0.067 C31 #7 O11 #1 3.581 -0.023 0.223 -0.246 7.717 3.955 0.064 C31 #7 O21 #2 2.771 2.251 3.530 -1.279 8.381 3.955 0.064 C31 #7 N31 #5 3.603 -0.013 0.256 -0.269 3.948 4.015 0.066 C41 #8 O11 #1 4.077 -0.062 0.044 -0.105 1.690 3.955 0.064 C41 #8 N11 #3 2.811 2.501 3.886 -1.386 -1.392 4.035 0.067 C51 #9 O11 #1 3.583 -0.024 0.222 -0.245 7.713 3.955 0.064 C51 #9 O21 #2 3.645 -0.040 0.180 -0.219 6.400 3.955 0.064 C51 #9 N31 #5 2.759 2.855 4.349 -1.494 5.134 4.015 0.066 C51 #9 C21 #6 2.777 4.218 6.149 -1.930 0.800 4.193 0.068 C61 #10 N21 #4 3.776 -0.052 0.155 -0.207 -3.418 4.035 0.067 C61 #10 N31 #5 4.154 -0.063 0.043 -0.106 1.845 4.015 0.066 C61 #10 C31 #7 2.772 4.287 6.238 -1.951 0.801 4.193 0.068 C71 #11 O21 #2 2.678 3.221 4.812 -1.591 -10.345 3.955 0.064 C71 #11 C31 #7 4.773 -0.045 0.012 -0.058 -1.849 4.193 0.068 C71 #11 C41 #8 3.635 0.051 0.394 -0.344 -0.339 4.193 0.068 C71 #11 C51 #9 4.161 -0.068 0.075 -0.142 -2.117 4.193 0.068 C81 #12 O21 #2 3.360 0.102 0.473 -0.371 9.245 3.955 0.064 C81 #12 N21 #4 3.181 0.511 1.140 -0.629 -10.038 4.035 0.067 C81 #12 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068 C91 #13 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064 C91 #13 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067 C91 #13 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066 C101 #14 N31 #5 4.204 -0.062 0.037 -0.098 4.519 4.015 0.066 C101 #14 C71 #11 2.801 3.869 5.693 -1.824 -2.345 4.193 0.068 C111 #15 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064 C111 #15 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067 C111 #15 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066 C111 #15 C81 #12 2.789 4.046 5.924 -1.878 1.974 4.193 0.068 C121 #16 O21 #2 3.361 0.102 0.473 -0.371 9.245 3.955 0.064 C121 #16 N21 #4 3.181 0.511 1.140 -0.629 -10.037 4.035 0.067 C121 #16 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068 C121 #16 C91 #13 2.789 4.046 5.924 -1.878 1.974 4.193 0.068 H21 #17 O11 #1 2.465 0.730 1.248 -0.519 -11.139 3.368 0.034 H21 #17 C41 #8 3.426 -0.008 0.087 -0.095 -0.301 3.793 0.025 H21 #17 C51 #9 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025 H21 #17 C61 #10 3.314 0.012 0.130 -0.118 -0.672 3.793 0.025 H31 #18 O21 #2 2.466 0.728 1.247 -0.518 -12.534 3.368 0.034 H31 #18 N11 #3 3.400 -0.029 0.048 -0.077 6.182 3.526 0.030 H31 #18 N21 #4 2.708 0.343 0.681 -0.337 11.758 3.526 0.030 H31 #18 C51 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H31 #18 C61 #10 3.860 -0.024 0.020 -0.044 -0.771 3.793 0.025 H31 #18 H21 #17 2.548 0.025 0.142 -0.117 2.157 2.970 0.022 H51 #19 N11 #3 3.399 -0.029 0.049 -0.077 6.185 3.526 0.030 H51 #19 N21 #4 2.760 0.258 0.557 -0.298 11.539 3.526 0.030 H51 #19 N31 #5 2.487 0.902 1.458 -0.556 -7.580 3.489 0.031 H51 #19 C21 #6 3.863 -0.024 0.019 -0.044 -0.770 3.793 0.025 H51 #19 C31 #7 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H51 #19 C71 #11 3.798 -0.025 0.024 -0.049 2.317 3.793 0.025 H61 #20 O11 #1 2.461 0.747 1.272 -0.525 -11.160 3.368 0.034 H61 #20 C21 #6 3.313 0.012 0.131 -0.119 -0.672 3.793 0.025 H61 #20 C31 #7 3.848 -0.024 0.020 -0.045 -1.917 3.793 0.025 H61 #20 C41 #8 3.425 -0.008 0.088 -0.096 -0.301 3.793 0.025 H61 #20 H51 #19 2.540 0.028 0.147 -0.119 2.163 2.970 0.022 H81 #21 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034 H81 #21 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030 H81 #21 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031 H81 #21 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H81 #21 C111 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H81 #21 C121 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H91 #22 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025 H91 #22 C111 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H91 #22 C121 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H91 #22 H81 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H101 #23 C71 #11 3.889 -0.024 0.018 -0.042 2.264 3.793 0.025 H101 #23 C81 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H101 #23 C121 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H101 #23 H91 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H111 #24 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025 H111 #24 C81 #12 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H111 #24 C91 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H111 #24 H101 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H121 #25 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034 H121 #25 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030 H121 #25 N31 #5 2.666 0.376 0.732 -0.356 -5.308 3.489 0.031 H121 #25 C81 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H121 #25 C91 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H121 #25 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H121 #25 H111 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COVHUQ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15 S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5 H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7 S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5 H13B #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC H13B #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371 S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570 S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000 S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000 S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -34.84357 Bond Stretching 0.12307 Angle Bending 1.25499 Out-of-Plane Bending 0.00179 Stretch-Bend -0.02497 Bond Torsion Rotatable Bonds -16.91025 Ring Bonds 0.00000 Total Torsion -16.91025 Nonbonded vdW Repulsion 13.67375 vdW Attraction -9.63828 Net vdW 4.03547 Electrostatic -23.32369 RMS gradient = 1.30E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S2 #4 1 15 0 1.805 1.805 0.000 0.000 2.893 C1 #1 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H12 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H13 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #2 O3 #3 3 7 0 1.223 1.222 0.001 0.001 12.950 C3 #2 S2 #4 3 15 0 1.758 1.748 0.010 0.026 3.536 C3 #2 S4 #5 3 15 0 1.759 1.748 0.011 0.030 3.536 S4 #5 S5 #6 15 15 0 2.055 2.050 0.005 0.004 2.531 S5 #6 S4B #10 15 15 0 2.054 2.050 0.004 0.004 2.531 S4B #10 C3B #11 15 3 0 1.759 1.748 0.011 0.031 3.536 C3B #11 O3B #12 3 7 0 1.223 1.222 0.001 0.001 12.950 C3B #11 S2B #13 3 15 0 1.758 1.748 0.010 0.026 3.536 S2B #13 C1B #14 15 1 0 1.805 1.805 0.000 0.000 2.893 C1B #14 H11B #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1B #14 H12B #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1B #14 H13B #17 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.1231 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 C1 #1 H11 15 1 5 0 109.191 109.609 -0.418 0.002 0.576 S2 C1 #1 H12 15 1 5 0 110.658 109.609 1.049 0.014 0.576 S2 C1 #1 H13 15 1 5 0 110.662 109.609 1.053 0.014 0.576 H11 C1 #1 H12 5 1 5 0 108.375 108.836 -0.461 0.002 0.516 H11 C1 #1 H13 5 1 5 0 108.376 108.836 -0.460 0.002 0.516 H12 C1 #1 H13 5 1 5 0 109.516 108.836 0.680 0.005 0.516 O3 C3 #2 S2 7 3 15 0 122.492 123.313 -0.821 0.016 1.101 O3 C3 #2 S4 7 3 15 0 124.141 123.313 0.828 0.016 1.101 S2 C3 #2 S4 15 3 15 0 113.365 115.620 -2.255 0.126 1.109 C1 S2 #4 C3 1 15 3 0 99.236 97.326 1.910 0.105 1.325 C3 S4 #5 S5 3 15 15 0 102.684 99.399 3.285 0.324 1.403 S4 S5 #6 S4B 15 15 15 0 105.078 104.893 0.185 0.001 1.413 S5 S4B #10 C3B 15 15 3 0 102.682 99.399 3.283 0.324 1.403 S4B C3B #11 O3B 15 3 7 0 124.143 123.313 0.830 0.017 1.101 S4B C3B #11 S2B 15 3 15 0 113.366 115.620 -2.254 0.125 1.109 O3B C3B #11 S2B 7 3 15 0 122.490 123.313 -0.823 0.016 1.101 C3B S2B #13 C1B 3 15 1 0 99.237 97.326 1.911 0.105 1.325 S2B C1B #14 H11B 15 1 5 0 109.191 109.609 -0.418 0.002 0.576 S2B C1B #14 H12B 15 1 5 0 110.655 109.609 1.046 0.014 0.576 S2B C1B #14 H13B 15 1 5 0 110.661 109.609 1.052 0.014 0.576 H11B C1B #14 H12B 5 1 5 0 108.377 108.836 -0.459 0.002 0.516 H11B C1B #14 H13B 5 1 5 0 108.376 108.836 -0.460 0.002 0.516 H12B C1B #14 H13B 5 1 5 0 109.518 108.836 0.682 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 1.2550 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 C1 #1 H11 15 1 5 0 109.191 -0.418 0.000 0.000 0.255 H11 C1 #1 S2 5 1 15 0 109.191 -0.418 0.000 0.000 0.018 S2 C1 #1 H12 15 1 5 0 110.658 1.049 0.000 0.000 0.255 H12 C1 #1 S2 5 1 15 0 110.658 1.049 0.000 0.000 0.018 S2 C1 #1 H13 15 1 5 0 110.662 1.053 0.000 0.000 0.255 H13 C1 #1 S2 5 1 15 0 110.662 1.053 0.000 0.000 0.018 H11 C1 #1 H12 5 1 5 0 108.375 -0.461 0.000 0.000 0.115 H12 C1 #1 H11 5 1 5 0 108.375 -0.461 0.000 0.000 0.115 H11 C1 #1 H13 5 1 5 0 108.376 -0.460 0.000 0.000 0.115 H13 C1 #1 H11 5 1 5 0 108.376 -0.460 0.000 0.000 0.115 H12 C1 #1 H13 5 1 5 0 109.516 0.680 0.000 0.000 0.115 H13 C1 #1 H12 5 1 5 0 109.516 0.680 0.000 0.000 0.115 O3 C3 #2 S2 7 3 15 0 122.492 -0.821 0.001 -0.001 0.300 S2 C3 #2 O3 15 3 7 0 122.492 -0.821 0.010 -0.011 0.500 O3 C3 #2 S4 7 3 15 0 124.141 0.828 0.001 0.001 0.300 S4 C3 #2 O3 15 3 7 0 124.141 0.828 0.011 0.012 0.500 S2 C3 #2 S4 15 3 15 0 113.365 -2.255 0.010 -0.029 0.500 S4 C3 #2 S2 15 3 15 0 113.365 -2.255 0.011 -0.031 0.500 C1 S2 #4 C3 1 15 3 0 99.236 1.910 0.000 0.000 0.300 C3 S2 #4 C1 3 15 1 0 99.236 1.910 0.010 0.015 0.300 C3 S4 #5 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250 S5 S4 #5 C3 15 15 3 0 102.684 3.285 0.005 0.009 0.250 S4 S5 #6 S4B 15 15 15 0 105.078 0.185 0.005 0.001 0.250 S4B S5 #6 S4 15 15 15 0 105.078 0.185 0.004 0.001 0.250 S5 S4B #10 C3B 15 15 3 0 102.682 3.283 0.004 0.009 0.250 C3B S4B #10 S5 3 15 15 0 102.682 3.283 0.011 0.023 0.250 S4B C3B #11 O3B 15 3 7 0 124.143 0.830 0.011 0.012 0.500 O3B C3B #11 S4B 7 3 15 0 124.143 0.830 0.001 0.001 0.300 S4B C3B #11 S2B 15 3 15 0 113.366 -2.254 0.011 -0.031 0.500 S2B C3B #11 S4B 15 3 15 0 113.366 -2.254 0.010 -0.029 0.500 O3B C3B #11 S2B 7 3 15 0 122.490 -0.823 0.001 -0.001 0.300 S2B C3B #11 O3B 15 3 7 0 122.490 -0.823 0.010 -0.011 0.500 C3B S2B #13 C1B 3 15 1 0 99.237 1.911 0.010 0.015 0.300 C1B S2B #13 C3B 1 15 3 0 99.237 1.911 0.000 0.000 0.300 S2B C1B #14 H11B 15 1 5 0 109.191 -0.418 0.000 0.000 0.255 H11B C1B #14 S2B 5 1 15 0 109.191 -0.418 0.000 0.000 0.018 S2B C1B #14 H12B 15 1 5 0 110.655 1.046 0.000 0.000 0.255 H12B C1B #14 S2B 5 1 15 0 110.655 1.046 0.001 0.000 0.018 S2B C1B #14 H13B 15 1 5 0 110.661 1.052 0.000 0.000 0.255 H13B C1B #14 S2B 5 1 15 0 110.661 1.052 0.000 0.000 0.018 H11B C1B #14 H12B 5 1 5 0 108.377 -0.459 0.000 0.000 0.115 H12B C1B #14 H11B 5 1 5 0 108.377 -0.459 0.001 0.000 0.115 H11B C1B #14 H13B 5 1 5 0 108.376 -0.460 0.000 0.000 0.115 H13B C1B #14 H11B 5 1 5 0 108.376 -0.460 0.000 0.000 0.115 H12B C1B #14 H13B 5 1 5 0 109.518 0.682 0.001 0.000 0.115 H13B C1B #14 H12B 5 1 5 0 109.518 0.682 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0250 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C3 S2 S4 #5 7 3 15 15 -0.330 0.000 0.130 O3 C3 S4 S2 #4 7 3 15 15 0.337 0.000 0.130 S2 C3 S4 O3 #3 15 3 15 7 -0.304 0.000 0.130 S4B C3B O3B S2B #13 15 3 7 15 -0.336 0.000 0.130 S4B C3B S2B O3B #12 15 3 15 7 0.303 0.000 0.130 O3B C3B S2B S4B #10 7 3 15 15 -0.330 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0018 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S2 #4 C3 #2 O3 1 15 3 7 0 -0.202 0.000 0.000 1.423 0.000 C1 S2 #4 C3 #2 S4 1 15 3 15 0 -179.842 0.000 0.000 1.423 0.000 C3 S2 #4 C1 #1 H11 3 15 1 5 0 -179.956 0.000 0.000 0.000 0.400 C3 S2 #4 C1 #1 H12 3 15 1 5 0 -60.750 0.000 0.000 0.000 0.400 C3 S2 #4 C1 #1 H13 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400 C3 S4 #5 S5 #6 S4B 3 15 15 15 0 85.762 -8.616 -1.400 -8.300 1.000 O3 C3 #2 S4 #5 S5 7 3 15 15 0 13.938 0.083 0.000 1.423 0.000 S2 C3 #2 S4 #5 S5 15 3 15 15 0 -166.429 0.078 0.000 1.423 0.000 S4 S5 #6 S4B #10 C3B 15 15 15 3 0 85.768 -8.616 -1.400 -8.300 1.000 S5 S4B #10 C3B #11 O3B 15 15 3 7 0 13.936 0.083 0.000 1.423 0.000 S5 S4B #10 C3B #11 S2B 15 15 3 15 0 -166.430 0.078 0.000 1.423 0.000 S4B C3B #11 S2B #13 C1B 15 3 15 1 0 -179.843 0.000 0.000 1.423 0.000 C3B S2B #13 C1B #14 H11B 3 15 1 5 0 -179.956 0.000 0.000 0.000 0.400 C3B S2B #13 C1B #14 H12B 3 15 1 5 0 -60.749 0.000 0.000 0.000 0.400 C3B S2B #13 C1B #14 H13B 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400 O3B C3B #11 S2B #13 C1B 7 3 15 1 0 -0.202 0.000 0.000 1.423 0.000 TOTAL TORSION STRAIN ENERGY = -16.9102 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.198 4.035 13.674 -9.638 -23.324 -16.910 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 C1 #1 2.807 1.052 1.915 -0.864 -11.429 3.747 0.067 S4 #5 C1 #1 4.367 -0.119 0.073 -0.192 -1.829 4.180 0.128 S5 #6 O3 #3 3.081 1.398 2.700 -1.302 0.000 4.040 0.113 S5 #6 S2 #4 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268 H11 #7 C3 #2 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027 H12 #8 C3 #2 2.905 0.165 0.399 -0.234 0.000 3.633 0.027 H12 #8 O3 #3 2.727 0.101 0.341 -0.240 0.000 3.280 0.036 H13 #9 C3 #2 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H13 #9 O3 #3 2.726 0.102 0.342 -0.241 0.000 3.280 0.036 S4B #10 C3 #2 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129 S4B #10 O3 #3 3.958 -0.111 0.146 -0.258 6.660 4.040 0.113 S4B #10 S2 #4 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268 C3B #11 S4 #5 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129 O3B #12 S4 #5 3.958 -0.111 0.146 -0.258 6.659 4.040 0.113 O3B #12 S5 #6 3.081 1.398 2.700 -1.302 0.000 4.040 0.113 S2B #13 S4 #5 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268 S2B #13 S5 #6 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268 C1B #14 S4B #10 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128 C1B #14 O3B #12 2.807 1.052 1.916 -0.864 -11.429 3.747 0.067 H11B #15 C3B #11 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027 H12B #16 C3B #11 2.905 0.165 0.399 -0.234 0.000 3.633 0.027 H12B #16 O3B #12 2.727 0.101 0.341 -0.240 0.000 3.280 0.036 H13B #17 C3B #11 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H13B #17 O3B #12 2.726 0.102 0.342 -0.241 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COVMAB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5 H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5 H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5 C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1 C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5 H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5 H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.88679 Bond Stretching 1.59280 Angle Bending 7.93356 Out-of-Plane Bending 0.00000 Stretch-Bend 0.27603 Bond Torsion Rotatable Bonds 3.42984 Ring Bonds 0.00000 Total Torsion 3.42984 Nonbonded vdW Repulsion 44.23431 vdW Attraction -25.91291 Net vdW 18.32140 Electrostatic 23.33318 RMS gradient = 2.10E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N2 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.039 10.077 N2 #1 C3 #3 9 1 0 1.475 1.458 0.017 0.096 4.763 C1 #2 H11 #7 3 5 0 1.102 1.101 0.001 0.000 4.650 C1 #2 C1B #17 3 3 1 1.494 1.489 0.005 0.007 4.418 C3 #3 C4 #4 1 1 0 1.534 1.508 0.026 0.192 4.258 C3 #3 C5 #5 1 1 0 1.534 1.508 0.026 0.191 4.258 C3 #3 C6 #6 1 1 0 1.537 1.508 0.029 0.249 4.258 C4 #4 H41 #8 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H42 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #4 H43 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H51 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H52 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 H53 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #6 H62 #15 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #6 H63 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C1B #17 N2B #18 3 9 0 1.283 1.290 -0.007 0.040 10.077 C1B #17 H11B #19 3 5 0 1.102 1.101 0.001 0.000 4.650 N2B #18 C3B #20 9 1 0 1.475 1.458 0.017 0.097 4.763 C3B #20 C4B #21 1 1 0 1.534 1.508 0.026 0.191 4.258 C3B #20 C5B #22 1 1 0 1.534 1.508 0.026 0.191 4.258 C3B #20 C6B #23 1 1 0 1.537 1.508 0.029 0.249 4.258 C4B #21 H41B #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C4B #21 H42B #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C4B #21 H43B #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #22 H51B #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #22 H52B #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C5B #22 H53B #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C6B #23 H61B #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C6B #23 H62B #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C6B #23 H63B #32 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 1.5928 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N2 #1 C3 3 9 1 0 117.957 106.409 11.548 2.360 0.878 N2 C1 #2 H11 9 3 5 0 126.123 119.491 6.632 0.573 0.623 N2 C1 #2 C1B 9 3 3 1 118.624 115.704 2.920 0.192 1.050 H11 C1 #2 C1B 5 3 3 1 115.253 113.762 1.491 0.045 0.943 N2 C3 #3 C4 9 1 1 0 110.839 108.194 2.645 0.171 1.136 N2 C3 #3 C5 9 1 1 0 110.841 108.194 2.647 0.171 1.136 N2 C3 #3 C6 9 1 1 0 105.980 108.194 -2.214 0.124 1.136 C4 C3 #3 C5 1 1 1 0 111.331 109.608 1.723 0.055 0.851 C4 C3 #3 C6 1 1 1 0 108.832 109.608 -0.776 0.011 0.851 C5 C3 #3 C6 1 1 1 0 108.834 109.608 -0.774 0.011 0.851 C3 C4 #4 H41 1 1 5 0 111.864 110.549 1.315 0.024 0.636 C3 C4 #4 H42 1 1 5 0 111.076 110.549 0.527 0.004 0.636 C3 C4 #4 H43 1 1 5 0 111.073 110.549 0.524 0.004 0.636 H41 C4 #4 H42 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 H41 C4 #4 H43 5 1 5 0 107.341 108.836 -1.495 0.026 0.516 H42 C4 #4 H43 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 C3 C5 #5 H51 1 1 5 0 111.074 110.549 0.525 0.004 0.636 C3 C5 #5 H52 1 1 5 0 111.865 110.549 1.316 0.024 0.636 C3 C5 #5 H53 1 1 5 0 111.073 110.549 0.524 0.004 0.636 H51 C5 #5 H52 5 1 5 0 107.343 108.836 -1.493 0.025 0.516 H51 C5 #5 H53 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 H52 C5 #5 H53 5 1 5 0 107.327 108.836 -1.509 0.026 0.516 C3 C6 #6 H61 1 1 5 0 111.419 110.549 0.870 0.010 0.636 C3 C6 #6 H62 1 1 5 0 111.092 110.549 0.543 0.004 0.636 C3 C6 #6 H63 1 1 5 0 111.094 110.549 0.545 0.004 0.636 H61 C6 #6 H62 5 1 5 0 107.943 108.836 -0.893 0.009 0.516 H61 C6 #6 H63 5 1 5 0 107.948 108.836 -0.888 0.009 0.516 H62 C6 #6 H63 5 1 5 0 107.165 108.836 -1.671 0.032 0.516 C1 C1B #17 N2B 3 3 9 1 118.623 115.704 2.919 0.192 1.050 C1 C1B #17 H11B 3 3 5 1 115.253 113.762 1.491 0.045 0.943 N2B C1B #17 H11B 9 3 5 0 126.124 119.491 6.633 0.573 0.623 C1B N2B #18 C3B 3 9 1 0 117.957 106.409 11.548 2.360 0.878 N2B C3B #20 C4B 9 1 1 0 110.840 108.194 2.646 0.171 1.136 N2B C3B #20 C5B 9 1 1 0 110.838 108.194 2.644 0.171 1.136 N2B C3B #20 C6B 9 1 1 0 105.980 108.194 -2.214 0.124 1.136 C4B C3B #20 C5B 1 1 1 0 111.333 109.608 1.725 0.055 0.851 C4B C3B #20 C6B 1 1 1 0 108.835 109.608 -0.773 0.011 0.851 C5B C3B #20 C6B 1 1 1 0 108.832 109.608 -0.776 0.011 0.851 C3B C4B #21 H41B 1 1 5 0 111.864 110.549 1.315 0.024 0.636 C3B C4B #21 H42B 1 1 5 0 111.075 110.549 0.526 0.004 0.636 C3B C4B #21 H43B 1 1 5 0 111.075 110.549 0.526 0.004 0.636 H41B C4B #21 H42B 5 1 5 0 107.327 108.836 -1.509 0.026 0.516 H41B C4B #21 H43B 5 1 5 0 107.341 108.836 -1.495 0.026 0.516 H42B C4B #21 H43B 5 1 5 0 107.958 108.836 -0.878 0.009 0.516 C3B C5B #22 H51B 1 1 5 0 111.075 110.549 0.526 0.004 0.636 C3B C5B #22 H52B 1 1 5 0 111.864 110.549 1.315 0.024 0.636 C3B C5B #22 H53B 1 1 5 0 111.078 110.549 0.529 0.004 0.636 H51B C5B #22 H52B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516 H51B C5B #22 H53B 5 1 5 0 107.956 108.836 -0.880 0.009 0.516 H52B C5B #22 H53B 5 1 5 0 107.325 108.836 -1.511 0.026 0.516 C3B C6B #23 H61B 1 1 5 0 111.422 110.549 0.873 0.011 0.636 C3B C6B #23 H62B 1 1 5 0 111.100 110.549 0.551 0.004 0.636 C3B C6B #23 H63B 1 1 5 0 111.094 110.549 0.545 0.004 0.636 H61B C6B #23 H62B 5 1 5 0 107.943 108.836 -0.893 0.009 0.516 H61B C6B #23 H63B 5 1 5 0 107.939 108.836 -0.897 0.009 0.516 H62B C6B #23 H63B 5 1 5 0 107.163 108.836 -1.673 0.032 0.516 TOTAL ANGLE STRAIN ENERGY = 7.9336 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N2 #1 C3 3 9 1 0 117.957 11.548 -0.007 -0.123 0.580 C3 N2 #1 C1 1 9 3 0 117.957 11.548 0.017 0.161 0.326 N2 C1 #2 H11 9 3 5 0 126.123 6.632 -0.007 -0.082 0.669 H11 C1 #2 N2 5 3 9 0 126.123 6.632 0.001 0.001 0.037 N2 C1 #2 C1B 9 3 3 1 118.624 2.920 -0.007 -0.016 0.300 C1B C1 #2 N2 3 3 9 1 118.624 2.920 0.005 0.011 0.300 H11 C1 #2 C1B 5 3 3 1 115.253 1.491 0.001 0.000 0.133 C1B C1 #2 H11 3 3 5 1 115.253 1.491 0.005 0.005 0.251 N2 C3 #3 C4 9 1 1 0 110.839 2.645 0.017 0.034 0.300 C4 C3 #3 N2 1 1 9 0 110.839 2.645 0.026 0.051 0.300 N2 C3 #3 C5 9 1 1 0 110.841 2.647 0.017 0.034 0.300 C5 C3 #3 N2 1 1 9 0 110.841 2.647 0.026 0.051 0.300 N2 C3 #3 C6 9 1 1 0 105.980 -2.214 0.017 -0.028 0.300 C6 C3 #3 N2 1 1 9 0 105.980 -2.214 0.029 -0.049 0.300 C4 C3 #3 C5 1 1 1 0 111.331 1.723 0.026 0.023 0.206 C5 C3 #3 C4 1 1 1 0 111.331 1.723 0.026 0.023 0.206 C4 C3 #3 C6 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206 C6 C3 #3 C4 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206 C5 C3 #3 C6 1 1 1 0 108.834 -0.774 0.026 -0.010 0.206 C6 C3 #3 C5 1 1 1 0 108.834 -0.774 0.029 -0.012 0.206 C3 C4 #4 H41 1 1 5 0 111.864 1.315 0.026 0.019 0.227 H41 C4 #4 C3 5 1 1 0 111.864 1.315 0.002 0.000 0.070 C3 C4 #4 H42 1 1 5 0 111.076 0.527 0.026 0.008 0.227 H42 C4 #4 C3 5 1 1 0 111.076 0.527 0.003 0.000 0.070 C3 C4 #4 H43 1 1 5 0 111.073 0.524 0.026 0.008 0.227 H43 C4 #4 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070 H41 C4 #4 H42 5 1 5 0 107.328 -1.508 0.002 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H41 C4 #4 H43 5 1 5 0 107.341 -1.495 0.002 -0.001 0.115 H43 C4 #4 H41 5 1 5 0 107.341 -1.495 0.003 -0.001 0.115 H42 C4 #4 H43 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H43 C4 #4 H42 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 C3 C5 #5 H51 1 1 5 0 111.074 0.525 0.026 0.008 0.227 H51 C5 #5 C3 5 1 1 0 111.074 0.525 0.003 0.000 0.070 C3 C5 #5 H52 1 1 5 0 111.865 1.316 0.026 0.019 0.227 H52 C5 #5 C3 5 1 1 0 111.865 1.316 0.002 0.000 0.070 C3 C5 #5 H53 1 1 5 0 111.073 0.524 0.026 0.008 0.227 H53 C5 #5 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070 H51 C5 #5 H52 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115 H51 C5 #5 H53 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H53 C5 #5 H51 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H52 C5 #5 H53 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115 H53 C5 #5 H52 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115 C3 C6 #6 H61 1 1 5 0 111.419 0.870 0.029 0.015 0.227 H61 C6 #6 C3 5 1 1 0 111.419 0.870 0.003 0.000 0.070 C3 C6 #6 H62 1 1 5 0 111.092 0.543 0.029 0.009 0.227 H62 C6 #6 C3 5 1 1 0 111.092 0.543 0.003 0.000 0.070 C3 C6 #6 H63 1 1 5 0 111.094 0.545 0.029 0.009 0.227 H63 C6 #6 C3 5 1 1 0 111.094 0.545 0.003 0.000 0.070 H61 C6 #6 H62 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115 H61 C6 #6 H63 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 H63 C6 #6 H61 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 H62 C6 #6 H63 5 1 5 0 107.165 -1.671 0.003 -0.002 0.115 H63 C6 #6 H62 5 1 5 0 107.165 -1.671 0.003 -0.002 0.115 C1 C1B #17 N2B 3 3 9 1 118.623 2.919 0.005 0.011 0.300 N2B C1B #17 C1 9 3 3 1 118.623 2.919 -0.007 -0.016 0.300 C1 C1B #17 H11B 3 3 5 1 115.253 1.491 0.005 0.005 0.251 H11B C1B #17 C1 5 3 3 1 115.253 1.491 0.001 0.001 0.133 N2B C1B #17 H11B 9 3 5 0 126.124 6.633 -0.007 -0.082 0.669 H11B C1B #17 N2B 5 3 9 0 126.124 6.633 0.001 0.001 0.037 C1B N2B #18 C3B 3 9 1 0 117.957 11.548 -0.007 -0.124 0.580 C3B N2B #18 C1B 1 9 3 0 117.957 11.548 0.017 0.162 0.326 N2B C3B #20 C4B 9 1 1 0 110.840 2.646 0.017 0.034 0.300 C4B C3B #20 N2B 1 1 9 0 110.840 2.646 0.026 0.051 0.300 N2B C3B #20 C5B 9 1 1 0 110.838 2.644 0.017 0.034 0.300 C5B C3B #20 N2B 1 1 9 0 110.838 2.644 0.026 0.051 0.300 N2B C3B #20 C6B 9 1 1 0 105.980 -2.214 0.017 -0.029 0.300 C6B C3B #20 N2B 1 1 9 0 105.980 -2.214 0.029 -0.049 0.300 C4B C3B #20 C5B 1 1 1 0 111.333 1.725 0.026 0.023 0.206 C5B C3B #20 C4B 1 1 1 0 111.333 1.725 0.026 0.023 0.206 C4B C3B #20 C6B 1 1 1 0 108.835 -0.773 0.026 -0.010 0.206 C6B C3B #20 C4B 1 1 1 0 108.835 -0.773 0.029 -0.012 0.206 C5B C3B #20 C6B 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206 C6B C3B #20 C5B 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206 C3B C4B #21 H41B 1 1 5 0 111.864 1.315 0.026 0.019 0.227 H41B C4B #21 C3B 5 1 1 0 111.864 1.315 0.002 0.001 0.070 C3B C4B #21 H42B 1 1 5 0 111.075 0.526 0.026 0.008 0.227 H42B C4B #21 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070 C3B C4B #21 H43B 1 1 5 0 111.075 0.526 0.026 0.008 0.227 H43B C4B #21 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070 H41B C4B #21 H42B 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115 H42B C4B #21 H41B 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115 H41B C4B #21 H43B 5 1 5 0 107.341 -1.495 0.002 -0.001 0.115 H43B C4B #21 H41B 5 1 5 0 107.341 -1.495 0.003 -0.001 0.115 H42B C4B #21 H43B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 H43B C4B #21 H42B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 C3B C5B #22 H51B 1 1 5 0 111.075 0.526 0.026 0.008 0.227 H51B C5B #22 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070 C3B C5B #22 H52B 1 1 5 0 111.864 1.315 0.026 0.019 0.227 H52B C5B #22 C3B 5 1 1 0 111.864 1.315 0.002 0.000 0.070 C3B C5B #22 H53B 1 1 5 0 111.078 0.529 0.026 0.008 0.227 H53B C5B #22 C3B 5 1 1 0 111.078 0.529 0.003 0.000 0.070 H51B C5B #22 H52B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115 H52B C5B #22 H51B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115 H51B C5B #22 H53B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115 H53B C5B #22 H51B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115 H52B C5B #22 H53B 5 1 5 0 107.325 -1.511 0.002 -0.001 0.115 H53B C5B #22 H52B 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115 C3B C6B #23 H61B 1 1 5 0 111.422 0.873 0.029 0.015 0.227 H61B C6B #23 C3B 5 1 1 0 111.422 0.873 0.003 0.000 0.070 C3B C6B #23 H62B 1 1 5 0 111.100 0.551 0.029 0.009 0.227 H62B C6B #23 C3B 5 1 1 0 111.100 0.551 0.003 0.000 0.070 C3B C6B #23 H63B 1 1 5 0 111.094 0.545 0.029 0.009 0.227 H63B C6B #23 C3B 5 1 1 0 111.094 0.545 0.003 0.000 0.070 H61B C6B #23 H62B 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115 H62B C6B #23 H61B 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115 H61B C6B #23 H63B 5 1 5 0 107.939 -0.897 0.003 -0.001 0.115 H63B C6B #23 H61B 5 1 5 0 107.939 -0.897 0.003 -0.001 0.115 H62B C6B #23 H63B 5 1 5 0 107.163 -1.673 0.003 -0.002 0.115 H63B C6B #23 H62B 5 1 5 0 107.163 -1.673 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2760 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 H11 C1B #17 9 3 5 3 0.000 0.000 0.130 N2 C1 C1B H11 #7 9 3 3 5 0.000 0.000 0.130 H11 C1 C1B N2 #1 5 3 3 9 0.000 0.000 0.130 C1 C1B N2B H11B #19 3 3 9 5 0.000 0.000 0.130 C1 C1B H11B N2B #18 3 3 5 9 0.000 0.000 0.130 N2B C1B H11B C1 #2 9 3 5 3 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N2 C1 #2 C1B #17 N2B 9 3 3 9 1 179.996 0.000 0.000 0.600 0.000 N2 C1 #2 C1B #17 H11B 9 3 3 5 1 0.004 0.000 0.000 0.600 0.000 N2 C3 #3 C4 #4 H41 9 1 1 5 0 -66.486 0.009 0.000 0.000 0.300 N2 C3 #3 C4 #4 H42 9 1 1 5 0 173.609 0.008 0.000 0.000 0.300 N2 C3 #3 C4 #4 H43 9 1 1 5 0 53.435 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H51 9 1 1 5 0 -53.438 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H52 9 1 1 5 0 66.486 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H53 9 1 1 5 0 -173.611 0.008 0.000 0.000 0.300 N2 C3 #3 C6 #6 H61 9 1 1 5 0 179.999 0.000 0.000 0.000 0.300 N2 C3 #3 C6 #6 H62 9 1 1 5 0 59.602 0.000 0.000 0.000 0.300 N2 C3 #3 C6 #6 H63 9 1 1 5 0 -59.596 0.000 0.000 0.000 0.300 C1 N2 #1 C3 #3 C4 3 9 1 1 0 62.077 0.000 0.000 0.000 0.000 C1 N2 #1 C3 #3 C5 3 9 1 1 0 -62.074 0.000 0.000 0.000 0.000 C1 N2 #1 C3 #3 C6 3 9 1 1 0 179.999 0.000 0.000 0.000 0.000 C1 C1B #17 N2B #18 C3B 3 3 9 1 0 -179.999 0.000 0.000 16.000 0.000 C3 N2 #1 C1 #2 H11 1 9 3 5 0 0.001 1.581 0.687 16.152 0.894 C3 N2 #1 C1 #2 C1B 1 9 3 3 0 179.996 0.000 0.000 16.000 0.000 C4 C3 #3 C5 #5 H51 1 1 1 5 0 -177.309 0.000 0.639 -0.630 0.264 C4 C3 #3 C5 #5 H52 1 1 1 5 0 -57.385 0.046 0.639 -0.630 0.264 C4 C3 #3 C5 #5 H53 1 1 1 5 0 62.519 -0.028 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H61 1 1 1 5 0 -60.749 -0.004 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H62 1 1 1 5 0 178.853 0.000 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H63 1 1 1 5 0 59.656 0.012 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H41 1 1 1 5 0 57.386 0.046 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H42 1 1 1 5 0 -62.520 -0.028 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H43 1 1 1 5 0 177.306 0.000 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H61 1 1 1 5 0 60.744 -0.004 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H62 1 1 1 5 0 -59.653 0.012 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H63 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H41 1 1 1 5 0 177.343 0.000 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H42 1 1 1 5 0 57.437 0.045 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H43 1 1 1 5 0 -62.737 -0.031 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H51 1 1 1 5 0 62.736 -0.031 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H52 1 1 1 5 0 -177.340 0.000 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H53 1 1 1 5 0 -57.437 0.045 0.639 -0.630 0.264 H11 C1 #2 C1B #17 N2B 5 3 3 9 1 -0.008 0.000 0.000 0.600 0.000 H11 C1 #2 C1B #17 H11B 5 3 3 5 1 180.000 0.000 0.000 0.600 0.000 C1B N2B #18 C3B #20 C4B 3 9 1 1 0 -62.072 0.000 0.000 0.000 0.000 C1B N2B #18 C3B #20 C5B 3 9 1 1 0 62.080 0.000 0.000 0.000 0.000 C1B N2B #18 C3B #20 C6B 3 9 1 1 0 -179.998 0.000 0.000 0.000 0.000 N2B C3B #20 C4B #21 H41B 9 1 1 5 0 66.485 0.009 0.000 0.000 0.300 N2B C3B #20 C4B #21 H42B 9 1 1 5 0 -173.610 0.008 0.000 0.000 0.300 N2B C3B #20 C4B #21 H43B 9 1 1 5 0 -53.437 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H51B 9 1 1 5 0 53.438 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H52B 9 1 1 5 0 -66.486 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H53B 9 1 1 5 0 173.611 0.008 0.000 0.000 0.300 N2B C3B #20 C6B #23 H61B 9 1 1 5 0 179.998 0.000 0.000 0.000 0.300 N2B C3B #20 C6B #23 H62B 9 1 1 5 0 -59.597 0.000 0.000 0.000 0.300 N2B C3B #20 C6B #23 H63B 9 1 1 5 0 59.603 0.000 0.000 0.000 0.300 H11B C1B #17 N2B #18 C3B 5 3 9 1 0 -0.008 1.581 0.687 16.152 0.894 C4B C3B #20 C5B #22 H51B 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264 C4B C3B #20 C5B #22 H52B 1 1 1 5 0 57.384 0.046 0.639 -0.630 0.264 C4B C3B #20 C5B #22 H53B 1 1 1 5 0 -62.519 -0.028 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H61B 1 1 1 5 0 60.744 -0.004 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H62B 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H63B 1 1 1 5 0 -59.651 0.012 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H41B 1 1 1 5 0 -57.384 0.046 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H42B 1 1 1 5 0 62.521 -0.028 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H43B 1 1 1 5 0 -177.306 0.000 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H61B 1 1 1 5 0 -60.752 -0.004 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H62B 1 1 1 5 0 59.653 0.012 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H63B 1 1 1 5 0 178.853 0.000 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H41B 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H42B 1 1 1 5 0 -57.437 0.045 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H43B 1 1 1 5 0 62.736 -0.031 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H51B 1 1 1 5 0 -62.733 -0.031 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H52B 1 1 1 5 0 177.344 0.000 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H53B 1 1 1 5 0 57.440 0.045 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 3.4298 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.084 18.321 44.234 -25.913 23.333 3.430 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C5 #5 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C6 #6 C1 #2 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068 H11 #7 C3 #3 2.656 0.537 0.938 -0.401 1.358 3.599 0.028 H11 #7 C4 #4 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H11 #7 C5 #5 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H41 #8 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H41 #8 C1 #2 2.783 0.320 0.629 -0.308 0.000 3.633 0.027 H41 #8 C5 #5 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H41 #8 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H41 #8 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H42 #9 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H42 #9 C5 #5 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H42 #9 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H43 #10 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H43 #10 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H43 #10 C5 #5 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H43 #10 C6 #6 2.770 0.305 0.612 -0.306 0.000 3.599 0.028 H51 #11 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H51 #11 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H51 #11 C4 #4 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H51 #11 C6 #6 2.770 0.305 0.611 -0.306 0.000 3.599 0.028 H52 #12 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H52 #12 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H52 #12 C4 #4 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H52 #12 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H52 #12 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H52 #12 H41 #8 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H53 #13 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H53 #13 C4 #4 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H53 #13 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H53 #13 H42 #9 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022 H61 #14 N2 #1 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031 H61 #14 C4 #4 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H61 #14 C5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H61 #14 H42 #9 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H61 #14 H43 #10 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61 #14 H51 #11 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61 #14 H53 #13 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H62 #15 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H62 #15 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H62 #15 C4 #4 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H62 #15 C5 #5 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H62 #15 H51 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H62 #15 H53 #13 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63 #16 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H63 #16 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H63 #16 C4 #4 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H63 #16 C5 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63 #16 H42 #9 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63 #16 H43 #10 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 C1B #17 C3 #3 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068 C1B #17 C4 #4 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C1B #17 C5 #5 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 N2B #18 N2 #1 3.533 -0.054 0.174 -0.228 33.670 3.789 0.072 N2B #18 H11 #7 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031 H11B #19 N2 #1 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031 H11B #19 H11 #7 3.146 -0.019 0.010 -0.030 0.281 2.970 0.022 C3B #20 C1 #2 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068 C3B #20 H11B #19 2.656 0.537 0.938 -0.401 1.358 3.599 0.028 C4B #21 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C4B #21 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C4B #21 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 C5B #22 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C5B #22 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C5B #22 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 C6B #23 C1B #17 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068 H41B #24 C1B #17 2.783 0.320 0.629 -0.308 0.000 3.633 0.027 H41B #24 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H41B #24 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H41B #24 C5B #22 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H41B #24 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H42B #25 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H42B #25 C5B #22 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H42B #25 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H43B #26 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H43B #26 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H43B #26 C5B #22 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H43B #26 C6B #23 2.770 0.305 0.611 -0.306 0.000 3.599 0.028 H51B #27 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H51B #27 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H51B #27 C4B #21 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H51B #27 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H52B #28 C1B #17 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H52B #28 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H52B #28 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H52B #28 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H52B #28 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H52B #28 H41B #24 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H53B #29 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H53B #29 C4B #21 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H53B #29 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H53B #29 H42B #25 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022 H61B #30 N2B #18 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031 H61B #30 C4B #21 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H61B #30 C5B #22 2.760 0.322 0.636 -0.314 0.000 3.599 0.028 H61B #30 H42B #25 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H61B #30 H43B #26 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61B #30 H51B #27 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61B #30 H53B #29 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H62B #31 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H62B #31 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H62B #31 C4B #21 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H62B #31 C5B #22 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H62B #31 H51B #27 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H62B #31 H53B #29 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63B #32 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H63B #32 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H63B #32 C4B #21 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H63B #32 C5B #22 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63B #32 H42B #25 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63B #32 H43B #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COVXIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37 N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37 N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5 H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28 H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5 H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5 H193 #33 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC H193 #33 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819 N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167 N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150 H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400 H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000 H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000 H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -136.04527 Bond Stretching 2.99945 Angle Bending 5.95472 Out-of-Plane Bending 1.01524 Stretch-Bend -0.16249 Bond Torsion Rotatable Bonds 7.38562 Ring Bonds 0.93237 Total Torsion 8.31799 Nonbonded vdW Repulsion 68.20733 vdW Attraction -35.58665 Net vdW 32.62068 Electrostatic -186.79086 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.236 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573 C1 #1 N7 #7 37 40 0 1.400 1.398 0.002 0.002 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.210 5.573 C2 #2 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573 C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.396 1.374 0.022 0.194 5.573 C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.008 3.281 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.209 5.573 C5 #5 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 N7 #7 H71 #24 40 28 0 1.015 1.018 -0.003 0.003 6.576 N7 #7 H72 #25 40 28 0 1.015 1.018 -0.003 0.004 6.576 S8 #8 O9 #9 18 32 0 1.451 1.450 0.001 0.000 10.748 S8 #8 O10 #10 18 32 0 1.448 1.450 -0.002 0.003 10.748 S8 #8 N11 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301 N11 #11 C12 #12 43 37 0 1.389 1.428 -0.039 0.572 4.764 N11 #11 H11 #26 43 28 0 1.012 1.028 -0.016 0.112 6.265 C12 #12 N13 #13 37 38 0 1.336 1.333 0.003 0.003 5.737 C12 #12 N17 #17 37 38 0 1.332 1.333 -0.001 0.000 5.737 N13 #13 C14 #14 38 37 0 1.348 1.333 0.015 0.089 5.737 C14 #14 C15 #15 37 37 0 1.383 1.374 0.009 0.032 5.573 C14 #14 C18 #18 37 1 0 1.499 1.486 0.013 0.060 4.957 C15 #15 C16 #16 37 37 0 1.382 1.374 0.008 0.028 5.573 C15 #15 H15 #27 37 5 0 1.083 1.084 -0.001 0.000 5.306 C16 #16 N17 #17 37 38 0 1.346 1.333 0.013 0.071 5.737 C16 #16 C19 #19 37 1 0 1.499 1.486 0.013 0.055 4.957 C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9995 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669 C2 C1 #1 N7 37 37 40 0 120.150 121.633 -1.483 0.051 1.045 C6 C1 #1 N7 37 37 40 0 120.145 121.633 -1.488 0.051 1.045 C1 C2 #2 C3 37 37 37 0 120.782 119.977 0.805 0.009 0.669 C1 C2 #2 H2 37 37 5 0 120.235 120.571 -0.336 0.001 0.563 C3 C2 #2 H2 37 37 5 0 118.983 120.571 -1.588 0.031 0.563 C2 C3 #3 C4 37 37 37 0 119.454 119.977 -0.523 0.004 0.669 C2 C3 #3 H3 37 37 5 0 119.807 120.571 -0.764 0.007 0.563 C4 C3 #3 H3 37 37 5 0 120.722 120.571 0.151 0.000 0.563 C3 C4 #4 C5 37 37 37 0 120.497 119.977 0.520 0.004 0.669 C3 C4 #4 S8 37 37 18 0 120.170 113.991 6.179 0.824 1.029 C5 C4 #4 S8 37 37 18 0 119.320 113.991 5.329 0.617 1.029 C4 C5 #5 C6 37 37 37 0 119.450 119.977 -0.527 0.004 0.669 C4 C5 #5 H5 37 37 5 0 120.667 120.571 0.096 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.879 120.571 -0.692 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.761 119.977 0.784 0.009 0.669 C1 C6 #6 H6 37 37 5 0 120.198 120.571 -0.373 0.002 0.563 C5 C6 #6 H6 37 37 5 0 119.040 120.571 -1.531 0.029 0.563 C1 N7 #7 H71 37 40 28 0 113.741 110.288 3.453 0.169 0.662 C1 N7 #7 H72 37 40 28 0 113.764 110.288 3.476 0.171 0.662 H71 N7 #7 H72 28 40 28 0 112.202 109.160 3.042 0.111 0.560 C4 S8 #8 O9 37 18 32 0 106.244 105.280 0.964 0.030 1.497 C4 S8 #8 O10 37 18 32 0 109.439 105.280 4.159 0.551 1.497 C4 S8 #8 N11 37 18 43 0 104.058 99.200 4.858 0.708 1.416 O9 S8 #8 O10 32 18 32 0 119.877 120.924 -1.047 0.038 1.569 O9 S8 #8 N11 32 18 43 0 105.843 108.548 -2.705 0.256 1.569 O10 S8 #8 N11 32 18 43 0 110.190 108.548 1.642 0.092 1.569 S8 N11 #11 C12 18 43 37 0 117.473 112.132 5.341 0.713 1.185 S8 N11 #11 H11 18 43 28 0 113.924 116.881 -2.957 0.123 0.628 C12 N11 #11 H11 37 43 28 0 113.254 113.350 -0.096 0.000 0.669 N11 C12 #12 N13 43 37 38 0 113.222 115.355 -2.133 0.118 1.165 N11 C12 #12 N17 43 37 38 0 119.112 115.355 3.757 0.351 1.165 N13 C12 #12 N17 38 37 38 0 126.569 128.938 -2.369 0.091 0.725 C12 N13 #13 C14 37 38 37 0 115.851 115.406 0.445 0.005 1.085 N13 C14 #14 C15 38 37 37 0 122.344 126.139 -3.795 0.193 0.596 N13 C14 #14 C18 38 37 1 0 117.415 118.432 -1.017 0.023 0.992 C15 C14 #14 C18 37 37 1 0 120.239 120.419 -0.180 0.001 0.803 C14 C15 #15 C16 37 37 37 0 116.680 119.977 -3.297 0.163 0.669 C14 C15 #15 H15 37 37 5 0 121.690 120.571 1.119 0.015 0.563 C16 C15 #15 H15 37 37 5 0 121.628 120.571 1.057 0.014 0.563 C15 C16 #16 N17 37 37 38 0 122.231 126.139 -3.908 0.205 0.596 C15 C16 #16 C19 37 37 1 0 120.432 120.419 0.013 0.000 0.803 N17 C16 #16 C19 38 37 1 0 117.334 118.432 -1.098 0.026 0.992 C12 N17 #17 C16 37 38 37 0 116.134 115.406 0.728 0.013 1.085 C14 C18 #18 H181 37 1 5 0 110.860 109.491 1.369 0.026 0.627 C14 C18 #18 H182 37 1 5 0 110.208 109.491 0.717 0.007 0.627 C14 C18 #18 H183 37 1 5 0 110.231 109.491 0.740 0.007 0.627 H181 C18 #18 H182 5 1 5 0 108.153 108.836 -0.683 0.005 0.516 H181 C18 #18 H183 5 1 5 0 108.116 108.836 -0.720 0.006 0.516 H182 C18 #18 H183 5 1 5 0 109.212 108.836 0.376 0.002 0.516 C16 C19 #19 H191 37 1 5 0 110.209 109.491 0.718 0.007 0.627 C16 C19 #19 H192 37 1 5 0 110.879 109.491 1.388 0.026 0.627 C16 C19 #19 H193 37 1 5 0 110.230 109.491 0.739 0.007 0.627 H191 C19 #19 H192 5 1 5 0 108.139 108.836 -0.697 0.006 0.516 H191 C19 #19 H193 5 1 5 0 109.216 108.836 0.380 0.002 0.516 H192 C19 #19 H193 5 1 5 0 108.106 108.836 -0.730 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9547 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411 C6 C1 #1 C2 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411 C2 C1 #1 N7 37 37 40 0 120.150 -1.483 0.025 -0.040 0.429 N7 C1 #1 C2 40 37 37 0 120.150 -1.483 0.002 -0.007 0.901 C6 C1 #1 N7 37 37 40 0 120.145 -1.488 0.025 -0.040 0.429 N7 C1 #1 C6 40 37 37 0 120.145 -1.488 0.002 -0.007 0.901 C1 C2 #2 C3 37 37 37 0 120.782 0.805 0.025 -0.021 -0.411 C3 C2 #2 C1 37 37 37 0 120.782 0.805 0.023 -0.019 -0.411 C1 C2 #2 H2 37 37 5 0 120.235 -0.336 0.025 -0.005 0.250 H2 C2 #2 C1 5 37 37 0 120.235 -0.336 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 118.983 -1.588 0.023 -0.023 0.250 H2 C2 #2 C3 5 37 37 0 118.983 -1.588 0.003 -0.003 0.279 C2 C3 #3 C4 37 37 37 0 119.454 -0.523 0.023 0.013 -0.411 C4 C3 #3 C2 37 37 37 0 119.454 -0.523 0.021 0.012 -0.411 C2 C3 #3 H3 37 37 5 0 119.807 -0.764 0.023 -0.011 0.250 H3 C3 #3 C2 5 37 37 0 119.807 -0.764 0.003 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 120.722 0.151 0.021 0.002 0.250 H3 C3 #3 C4 5 37 37 0 120.722 0.151 0.003 0.000 0.279 C3 C4 #4 C5 37 37 37 0 120.497 0.520 0.021 -0.012 -0.411 C5 C4 #4 C3 37 37 37 0 120.497 0.520 0.022 -0.012 -0.411 C3 C4 #4 S8 37 37 18 0 120.170 6.179 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.170 6.179 0.006 0.044 0.500 C5 C4 #4 S8 37 37 18 0 119.320 5.329 0.022 0.090 0.300 S8 C4 #4 C5 18 37 37 0 119.320 5.329 0.006 0.038 0.500 C4 C5 #5 C6 37 37 37 0 119.450 -0.527 0.022 0.012 -0.411 C6 C5 #5 C4 37 37 37 0 119.450 -0.527 0.023 0.013 -0.411 C4 C5 #5 H5 37 37 5 0 120.667 0.096 0.022 0.001 0.250 H5 C5 #5 C4 5 37 37 0 120.667 0.096 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.879 -0.692 0.023 -0.010 0.250 H5 C5 #5 C6 5 37 37 0 119.879 -0.692 0.003 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.761 0.784 0.025 -0.020 -0.411 C5 C6 #6 C1 37 37 37 0 120.761 0.784 0.023 -0.019 -0.411 C1 C6 #6 H6 37 37 5 0 120.198 -0.373 0.025 -0.006 0.250 H6 C6 #6 C1 5 37 37 0 120.198 -0.373 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.040 -1.531 0.023 -0.022 0.250 H6 C6 #6 C5 5 37 37 0 119.040 -1.531 0.003 -0.003 0.279 C1 N7 #7 H71 37 40 28 0 113.741 3.453 0.002 0.007 0.423 H71 N7 #7 C1 28 40 37 0 113.741 3.453 -0.003 -0.004 0.186 C1 N7 #7 H72 37 40 28 0 113.764 3.476 0.002 0.007 0.423 H72 N7 #7 C1 28 40 37 0 113.764 3.476 -0.003 -0.004 0.186 H71 N7 #7 H72 28 40 28 0 112.202 3.042 -0.003 -0.002 0.094 H72 N7 #7 H71 28 40 28 0 112.202 3.042 -0.003 -0.002 0.094 C4 S8 #8 O9 37 18 32 0 106.244 0.964 0.006 0.004 0.300 O9 S8 #8 C4 32 18 37 0 106.244 0.964 0.001 0.001 0.300 C4 S8 #8 O10 37 18 32 0 109.439 4.159 0.006 0.018 0.300 O10 S8 #8 C4 32 18 37 0 109.439 4.159 -0.002 -0.007 0.300 C4 S8 #8 N11 37 18 43 0 104.058 4.858 0.006 0.021 0.300 N11 S8 #8 C4 43 18 37 0 104.058 4.858 -0.051 -0.185 0.300 O9 S8 #8 O10 32 18 32 0 119.877 -1.047 0.001 -0.001 0.404 O10 S8 #8 O9 32 18 32 0 119.877 -1.047 -0.002 0.002 0.404 O9 S8 #8 N11 32 18 43 0 105.843 -2.705 0.001 -0.002 0.384 N11 S8 #8 O9 43 18 32 0 105.843 -2.705 -0.051 0.097 0.281 O10 S8 #8 N11 32 18 43 0 110.190 1.642 -0.002 -0.003 0.384 N11 S8 #8 O10 43 18 32 0 110.190 1.642 -0.051 -0.059 0.281 S8 N11 #11 C12 18 43 37 0 117.473 5.341 -0.051 -0.339 0.500 C12 N11 #11 S8 37 43 18 0 117.473 5.341 -0.039 -0.158 0.300 S8 N11 #11 H11 18 43 28 0 113.924 -2.957 -0.051 0.131 0.350 H11 N11 #11 S8 28 43 18 0 113.924 -2.957 -0.016 0.006 0.050 C12 N11 #11 H11 37 43 28 0 113.254 -0.096 -0.039 0.003 0.300 H11 N11 #11 C12 28 43 37 0 113.254 -0.096 -0.016 0.000 0.100 N11 C12 #12 N13 43 37 38 0 113.222 -2.133 -0.039 0.063 0.300 N13 C12 #12 N11 38 37 43 0 113.222 -2.133 0.003 -0.005 0.300 N11 C12 #12 N17 43 37 38 0 119.112 3.757 -0.039 -0.111 0.300 N17 C12 #12 N11 38 37 43 0 119.112 3.757 -0.001 -0.002 0.300 N13 C12 #12 N17 38 37 38 0 126.569 -2.369 0.003 0.009 -0.516 N17 C12 #12 N13 38 37 38 0 126.569 -2.369 -0.001 -0.002 -0.516 C12 N13 #13 C14 37 38 37 0 115.851 0.445 0.003 -0.001 -0.342 C14 N13 #13 C12 37 38 37 0 115.851 0.445 0.015 -0.006 -0.342 N13 C14 #14 C15 38 37 37 0 122.344 -3.795 0.015 0.066 -0.466 C15 C14 #14 N13 37 37 38 0 122.344 -3.795 0.009 0.036 -0.424 N13 C14 #14 C18 38 37 1 0 117.415 -1.017 0.015 -0.011 0.300 C18 C14 #14 N13 1 37 38 0 117.415 -1.017 0.013 -0.010 0.300 C15 C14 #14 C18 37 37 1 0 120.239 -0.180 0.009 -0.001 0.311 C18 C14 #14 C15 1 37 37 0 120.239 -0.180 0.013 -0.003 0.485 C14 C15 #15 C16 37 37 37 0 116.680 -3.297 0.009 0.031 -0.411 C16 C15 #15 C14 37 37 37 0 116.680 -3.297 0.008 0.028 -0.411 C14 C15 #15 H15 37 37 5 0 121.690 1.119 0.009 0.006 0.250 H15 C15 #15 C14 5 37 37 0 121.690 1.119 -0.001 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 121.628 1.057 0.008 0.006 0.250 H15 C15 #15 C16 5 37 37 0 121.628 1.057 -0.001 -0.001 0.279 C15 C16 #16 N17 37 37 38 0 122.231 -3.908 0.008 0.035 -0.424 N17 C16 #16 C15 38 37 37 0 122.231 -3.908 0.013 0.061 -0.466 C15 C16 #16 C19 37 37 1 0 120.432 0.013 0.008 0.000 0.311 C19 C16 #16 C15 1 37 37 0 120.432 0.013 0.013 0.000 0.485 N17 C16 #16 C19 38 37 1 0 117.334 -1.098 0.013 -0.011 0.300 C19 C16 #16 N17 1 37 38 0 117.334 -1.098 0.013 -0.010 0.300 C12 N17 #17 C16 37 38 37 0 116.134 0.728 -0.001 0.000 -0.342 C16 N17 #17 C12 37 38 37 0 116.134 0.728 0.013 -0.008 -0.342 C14 C18 #18 H181 37 1 5 0 110.860 1.369 0.013 0.013 0.287 H181 C18 #18 C14 5 1 37 0 110.860 1.369 0.002 0.000 0.074 C14 C18 #18 H182 37 1 5 0 110.208 0.717 0.013 0.007 0.287 H182 C18 #18 C14 5 1 37 0 110.208 0.717 0.001 0.000 0.074 C14 C18 #18 H183 37 1 5 0 110.231 0.740 0.013 0.007 0.287 H183 C18 #18 C14 5 1 37 0 110.231 0.740 0.001 0.000 0.074 H181 C18 #18 H182 5 1 5 0 108.153 -0.683 0.002 0.000 0.115 H182 C18 #18 H181 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H181 C18 #18 H183 5 1 5 0 108.116 -0.720 0.002 0.000 0.115 H183 C18 #18 H181 5 1 5 0 108.116 -0.720 0.001 0.000 0.115 H182 C18 #18 H183 5 1 5 0 109.212 0.376 0.001 0.000 0.115 H183 C18 #18 H182 5 1 5 0 109.212 0.376 0.001 0.000 0.115 C16 C19 #19 H191 37 1 5 0 110.209 0.718 0.013 0.007 0.287 H191 C19 #19 C16 5 1 37 0 110.209 0.718 0.001 0.000 0.074 C16 C19 #19 H192 37 1 5 0 110.879 1.388 0.013 0.013 0.287 H192 C19 #19 C16 5 1 37 0 110.879 1.388 0.002 0.000 0.074 C16 C19 #19 H193 37 1 5 0 110.230 0.739 0.013 0.007 0.287 H193 C19 #19 C16 5 1 37 0 110.230 0.739 0.001 0.000 0.074 H191 C19 #19 H192 5 1 5 0 108.139 -0.697 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 108.139 -0.697 0.002 0.000 0.115 H191 C19 #19 H193 5 1 5 0 109.216 0.380 0.001 0.000 0.115 H193 C19 #19 H191 5 1 5 0 109.216 0.380 0.001 0.000 0.115 H192 C19 #19 H193 5 1 5 0 108.106 -0.730 0.002 0.000 0.115 H193 C19 #19 H192 5 1 5 0 108.106 -0.730 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1625 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N7 #7 37 37 37 40 -8.927 0.080 0.046 C2 C1 N7 C6 #6 37 37 40 37 9.040 0.082 0.046 C6 C1 N7 C2 #2 37 37 40 37 -9.039 0.082 0.046 C1 C2 C3 H2 #20 37 37 37 5 -0.114 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.113 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.112 0.000 0.015 C2 C3 C4 H3 #21 37 37 37 5 1.305 0.001 0.015 C2 C3 H3 C4 #4 37 37 5 37 -1.309 0.001 0.015 C4 C3 H3 C2 #2 37 37 5 37 1.321 0.001 0.015 C3 C4 C5 S8 #8 37 37 37 18 -1.131 0.001 0.035 C3 C4 S8 C5 #5 37 37 18 37 1.127 0.001 0.035 C5 C4 S8 C3 #3 37 37 18 37 -1.118 0.001 0.035 C4 C5 C6 H5 #22 37 37 37 5 0.599 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 -0.606 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.601 0.000 0.015 C1 C6 C5 H6 #23 37 37 37 5 0.270 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.268 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.265 0.000 0.015 C1 N7 H71 H72 #25 37 40 28 28 -44.397 0.173 0.004 C1 N7 H72 H71 #24 37 40 28 28 44.407 0.173 0.004 H71 N7 H72 C1 #1 28 40 28 37 -43.765 0.168 0.004 S8 N11 C12 H11 #26 18 43 37 28 39.547 0.000 0.000 S8 N11 H11 C12 #12 18 43 28 37 -38.171 0.000 0.000 C12 N11 H11 S8 #8 37 43 28 18 37.942 0.000 0.000 N11 C12 N13 N17 #17 43 37 38 38 9.761 0.073 0.035 N11 C12 N17 N13 #13 43 37 38 38 -10.272 0.081 0.035 N13 C12 N17 N11 #11 38 37 38 43 11.185 0.096 0.035 N13 C14 C15 C18 #18 38 37 37 1 -0.434 0.000 0.035 N13 C14 C18 C15 #15 38 37 1 37 0.413 0.000 0.035 C15 C14 C18 N13 #13 37 37 1 38 -0.424 0.000 0.035 C14 C15 C16 H15 #27 37 37 37 5 -0.494 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 0.519 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 -0.518 0.000 0.015 C15 C16 N17 C19 #19 37 37 38 1 -0.511 0.000 0.035 C15 C16 C19 N17 #17 37 37 1 38 0.501 0.000 0.035 N17 C16 C19 C15 #15 38 37 1 37 -0.487 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0152 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -2.546 0.014 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 2.479 0.013 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.212 0.007 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -4.699 0.047 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 175.613 0.041 0.000 7.000 0.000 C2 C1 #1 N7 #7 H71 37 37 40 28 0 30.238 2.989 0.715 2.628 3.355 C2 C1 #1 N7 #7 H72 37 37 40 28 0 160.381 1.127 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.251 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.942 0.002 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 4.733 0.048 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 174.396 0.067 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.218 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.522 0.000 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 -136.764 -0.976 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -5.992 -0.778 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.761 -1.784 0.228 -1.741 -0.371 C4 C3 #3 C2 #2 H2 37 37 37 5 0 177.585 0.012 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -177.830 0.010 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.267 -0.794 -1.519 -0.328 1.437 C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.885 -2.214 -2.014 -1.646 -2.068 C5 C4 #4 C3 #3 H3 37 37 37 5 0 178.733 0.003 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 41.943 -0.708 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 172.715 -0.038 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 43 0 -69.532 -1.397 0.228 -1.741 -0.371 C5 C6 #6 C1 #1 N7 37 37 37 40 0 -174.362 0.068 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -175.398 0.045 0.000 7.000 0.000 C6 C1 #1 N7 #7 H71 37 37 40 28 0 -160.230 1.143 0.715 2.628 3.355 C6 C1 #1 N7 #7 H72 37 37 40 28 0 -30.087 2.997 0.715 2.628 3.355 C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.921 0.002 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 -5.736 0.070 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 5.950 0.075 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.575 0.014 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.775 0.007 0.000 7.000 0.000 S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.893 1.799 0.000 2.000 1.800 S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.296 1.267 0.000 2.000 1.800 O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.967 0.229 0.812 1.513 1.266 O9 S8 #8 N11 #11 H11 32 18 43 28 0 31.118 0.581 0.528 0.342 0.000 O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.966 1.695 0.812 1.513 1.266 O10 S8 #8 N11 #11 H11 32 18 43 28 0 -99.882 0.551 0.528 0.342 0.000 N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.001 0.104 0.000 7.000 0.000 N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.333 0.125 0.000 7.000 0.000 C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.152 0.010 0.000 7.000 0.000 C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.337 0.006 0.000 7.000 0.000 C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.087 0.009 0.000 7.000 0.000 C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.488 0.005 0.000 7.000 0.000 N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.762 1.753 0.000 2.000 1.800 N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.162 0.057 0.000 7.000 0.000 N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.369 0.000 0.000 7.000 0.000 N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.788 0.000 0.000 7.000 0.000 N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.088 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.617 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.762 0.200 0.000 0.000 0.200 C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.187 0.057 0.000 7.000 0.000 C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.409 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 C19 37 37 37 1 0 178.999 0.002 0.000 7.000 0.000 C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.390 0.000 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.905 -0.320 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.716 -0.313 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.933 -0.321 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.367 0.000 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.693 -0.313 0.000 -0.420 0.391 C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.129 0.002 0.000 7.000 0.000 N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.573 0.011 0.000 2.000 1.800 N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.828 0.000 0.000 7.000 0.000 N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.503 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.198 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.871 0.200 0.000 0.000 0.200 C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.290 0.000 0.000 7.000 0.000 C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.421 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.912 0.002 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 1.479 0.005 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.3180 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -146.785 32.621 68.207 -35.587 -186.791 7.386 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.800 3.888 5.718 -1.830 -0.079 4.193 0.068 C5 #5 C2 #2 2.791 4.007 5.873 -1.866 1.972 4.193 0.068 C6 #6 C3 #3 2.792 4.002 5.866 -1.865 1.972 4.193 0.068 N7 #7 C3 #3 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068 N7 #7 C4 #4 4.195 -0.065 0.044 -0.109 0.634 4.055 0.068 N7 #7 C5 #5 3.706 -0.035 0.210 -0.244 8.951 4.055 0.068 S8 #8 C1 #1 4.575 -0.098 0.032 -0.130 10.389 4.100 0.133 S8 #8 C2 #2 4.053 -0.133 0.155 -0.288 -13.176 4.100 0.133 S8 #8 C6 #6 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133 O9 #9 C3 #3 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064 O9 #9 C5 #5 3.018 0.793 1.534 -0.742 7.914 3.955 0.064 O9 #9 C6 #6 4.362 -0.050 0.018 -0.068 7.338 3.955 0.064 O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.340 3.955 0.064 O10 #10 C3 #3 2.966 1.003 1.832 -0.829 8.051 3.955 0.064 O10 #10 C5 #5 3.911 -0.064 0.074 -0.138 6.130 3.955 0.064 N11 #11 C3 #3 3.712 -0.036 0.205 -0.241 7.517 4.055 0.068 N11 #11 C5 #5 3.301 0.294 0.810 -0.516 8.439 4.055 0.068 N11 #11 C6 #6 4.574 -0.047 0.014 -0.062 8.154 4.055 0.068 C12 #12 C3 #3 3.947 -0.056 0.146 -0.201 -10.207 4.193 0.068 C12 #12 C4 #4 3.362 0.388 0.957 -0.569 -0.538 4.193 0.068 C12 #12 C5 #5 4.127 -0.067 0.083 -0.150 -9.765 4.193 0.068 C12 #12 O9 #9 3.753 -0.056 0.125 -0.181 -34.862 3.955 0.064 C12 #12 O10 #10 2.914 1.257 2.185 -0.928 -44.726 3.955 0.064 N13 #13 S8 #8 3.717 -0.126 0.231 -0.357 -59.306 3.876 0.136 N13 #13 O10 #10 3.937 -0.064 0.031 -0.095 33.563 3.680 0.074 C14 #14 S8 #8 4.835 -0.075 0.015 -0.090 16.377 4.100 0.133 C14 #14 N11 #11 3.504 0.059 0.410 -0.351 -8.832 4.055 0.068 C15 #15 N11 #11 4.051 -0.068 0.069 -0.137 9.195 4.055 0.068 C15 #15 C12 #12 2.671 6.032 8.499 -2.467 -11.245 4.193 0.068 C16 #16 C3 #3 4.280 -0.066 0.052 -0.119 -1.915 4.193 0.068 C16 #16 C4 #4 4.388 -0.063 0.038 -0.101 -0.112 4.193 0.068 C16 #16 S8 #8 4.316 -0.122 0.069 -0.191 18.325 4.100 0.133 C16 #16 O10 #10 4.193 -0.057 0.030 -0.088 -8.470 3.955 0.064 C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.719 4.055 0.068 C16 #16 N13 #13 2.727 3.019 4.556 -1.537 -9.260 3.995 0.065 N17 #17 C2 #2 4.214 -0.059 0.033 -0.092 7.243 3.995 0.065 N17 #17 C3 #3 3.261 0.269 0.758 -0.489 9.328 3.995 0.065 N17 #17 C4 #4 3.128 0.553 1.192 -0.639 0.583 3.995 0.065 N17 #17 C5 #5 4.009 -0.065 0.063 -0.128 7.609 3.995 0.065 N17 #17 S8 #8 3.001 1.358 2.784 -1.426 -73.225 3.876 0.136 N17 #17 O10 #10 3.089 0.163 0.623 -0.460 42.635 3.680 0.074 N17 #17 C14 #14 2.723 3.058 4.608 -1.550 -9.271 3.995 0.065 C18 #18 C12 #12 3.644 -0.008 0.267 -0.275 7.923 4.075 0.067 C18 #18 C16 #16 3.743 -0.039 0.193 -0.231 1.569 4.075 0.067 C18 #18 N17 #17 4.222 -0.054 0.020 -0.074 -6.916 3.843 0.069 C19 #19 C3 #3 4.361 -0.058 0.028 -0.085 -1.620 4.075 0.067 C19 #19 C12 #12 3.641 -0.007 0.270 -0.277 7.930 4.075 0.067 C19 #19 N13 #13 4.225 -0.054 0.020 -0.074 -6.912 3.843 0.069 C19 #19 C14 #14 3.744 -0.039 0.192 -0.231 1.568 4.075 0.067 H2 #20 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #20 C5 #5 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2 #20 C6 #6 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H2 #20 N7 #7 2.665 0.479 0.868 -0.389 -12.383 3.563 0.030 H3 #21 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H3 #21 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H3 #21 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #21 S8 #8 2.907 0.338 0.807 -0.470 18.284 3.643 0.054 H3 #21 O10 #10 2.565 0.436 0.838 -0.402 -12.381 3.368 0.034 H3 #21 C12 #12 3.908 -0.024 0.017 -0.040 10.306 3.793 0.025 H3 #21 C16 #16 4.020 -0.022 0.012 -0.034 2.038 3.793 0.025 H3 #21 N17 #17 3.144 -0.015 0.102 -0.117 -9.669 3.450 0.032 H3 #21 H2 #20 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H5 #22 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #22 C2 #2 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #22 C3 #3 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #22 S8 #8 2.887 0.379 0.870 -0.491 18.408 3.643 0.054 H5 #22 O9 #9 2.752 0.138 0.394 -0.256 -11.555 3.368 0.034 H5 #22 N11 #11 3.180 -0.002 0.122 -0.125 -11.673 3.563 0.030 H6 #23 C2 #2 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H6 #23 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #23 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025 H6 #23 N7 #7 2.665 0.480 0.870 -0.390 -12.384 3.563 0.030 H6 #23 H5 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H71 #24 C2 #2 2.587 0.408 0.778 -0.370 -5.667 3.403 0.031 H71 #24 C6 #6 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031 H71 #24 H2 #20 2.424 0.015 0.121 -0.106 8.055 2.792 0.021 H72 #25 C2 #2 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031 H72 #25 C6 #6 2.587 0.408 0.779 -0.370 -5.668 3.403 0.031 H72 #25 H6 #23 2.422 0.015 0.122 -0.107 8.060 2.792 0.021 H11 #26 C4 #4 3.553 -0.029 0.018 -0.047 -0.261 3.403 0.031 H11 #26 O9 #9 2.583 -0.018 0.012 -0.030 -25.818 2.494 0.019 H11 #26 N13 #13 2.340 -0.011 0.050 -0.061 -27.136 2.540 0.018 H11 #26 C14 #14 3.684 -0.026 0.011 -0.037 6.219 3.403 0.031 H15 #27 C12 #12 3.754 -0.025 0.028 -0.053 10.725 3.793 0.025 H15 #27 N13 #13 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032 H15 #27 N17 #17 3.372 -0.031 0.043 -0.074 -6.769 3.450 0.032 H15 #27 C18 #18 2.733 0.371 0.705 -0.334 1.927 3.599 0.028 H15 #27 C19 #19 2.735 0.367 0.700 -0.333 1.925 3.599 0.028 H181 #28 C12 #12 3.847 -0.024 0.020 -0.045 0.000 3.793 0.025 H181 #28 N13 #13 2.516 0.708 1.201 -0.493 0.000 3.450 0.032 H181 #28 C15 #15 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H182 #29 N13 #13 3.147 -0.015 0.101 -0.116 0.000 3.450 0.032 H182 #29 C15 #15 2.813 0.443 0.783 -0.340 0.000 3.793 0.025 H182 #29 H15 #27 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022 H183 #30 N13 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032 H183 #30 C15 #15 2.805 0.458 0.804 -0.346 0.000 3.793 0.025 H183 #30 H15 #27 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022 H191 #31 C15 #15 2.815 0.438 0.776 -0.338 0.000 3.793 0.025 H191 #31 N17 #17 3.143 -0.015 0.102 -0.117 0.000 3.450 0.032 H191 #31 H15 #27 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H192 #32 C2 #2 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025 H192 #32 C3 #3 3.508 -0.016 0.066 -0.082 0.000 3.793 0.025 H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025 H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032 H193 #33 C15 #15 2.807 0.453 0.798 -0.344 0.000 3.793 0.025 H193 #33 N17 #17 3.158 -0.017 0.097 -0.114 0.000 3.450 0.032 H193 #33 H15 #27 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COWTIR RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+ H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950 O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503 C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -71.22739 Bond Stretching 5.46781 Angle Bending 14.22757 Out-of-Plane Bending 0.00540 Stretch-Bend -2.80421 Bond Torsion Rotatable Bonds -8.91641 Ring Bonds 0.10725 Total Torsion -8.80916 Nonbonded vdW Repulsion 59.85680 vdW Attraction -34.15563 Net vdW 25.70117 Electrostatic -105.01597 RMS gradient = 1.97E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.621 1.630 -0.009 0.028 5.243 P1 #1 O2 #3 25 32 0 1.493 1.510 -0.017 0.183 8.296 P1 #1 O3 #4 25 32 0 1.513 1.510 0.003 0.005 8.296 P1 #1 C1 #7 25 1 0 1.929 1.810 0.119 2.411 2.980 O1 #2 H1 #17 6 24 0 0.982 0.981 0.001 0.000 7.403 O12 #5 C12 #12 6 37 0 1.367 1.376 -0.009 0.030 5.614 O12 #5 H12 #28 6 29 0 0.994 0.973 0.021 0.232 7.839 N1 #6 C1 #7 34 1 0 1.538 1.480 0.058 0.839 3.844 N1 #6 C2 #8 34 1 0 1.470 1.480 -0.010 0.027 3.844 N1 #6 H3 #19 34 36 0 1.031 1.028 0.003 0.004 6.163 N1 #6 H4 #20 34 36 0 1.053 1.028 0.025 0.264 6.163 C1 #7 C11 #11 1 37 0 1.506 1.486 0.020 0.140 4.957 C1 #7 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 C3 #9 1 1 0 1.524 1.508 0.016 0.078 4.258 C2 #8 C4 #10 1 1 0 1.523 1.508 0.015 0.071 4.258 C2 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #9 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #9 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #9 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #10 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #11 C12 #12 37 37 0 1.398 1.374 0.024 0.221 5.573 C11 #11 C16 #16 37 37 0 1.402 1.374 0.028 0.288 5.573 C12 #12 C13 #13 37 37 0 1.389 1.374 0.015 0.087 5.573 C13 #13 C14 #14 37 37 0 1.393 1.374 0.019 0.137 5.573 C13 #13 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306 C14 #14 C15 #15 37 37 0 1.395 1.374 0.021 0.176 5.573 C14 #14 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C15 #15 C16 #16 37 37 0 1.398 1.374 0.024 0.212 5.573 C15 #15 H15 #31 37 5 0 1.088 1.084 0.004 0.006 5.306 C16 #16 H16 #32 37 5 0 1.089 1.084 0.005 0.009 5.306 TOTAL BOND STRAIN ENERGY = 5.4678 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 108.341 109.688 -1.347 0.060 1.501 O1 P1 #1 O3 6 25 32 0 105.056 109.688 -4.632 0.729 1.501 O1 P1 #1 C1 6 25 1 0 102.830 98.288 4.542 0.610 1.394 O2 P1 #1 O3 32 25 32 0 125.387 122.857 2.530 0.172 1.248 O2 P1 #1 C1 32 25 1 0 112.159 107.891 4.268 0.459 1.186 O3 P1 #1 C1 32 25 1 0 100.704 107.891 -7.187 1.410 1.186 P1 O1 #2 H1 25 6 24 0 105.048 118.533 -13.485 2.648 0.607 C12 O12 #5 H12 37 6 29 0 105.181 105.409 -0.228 0.001 0.726 C1 N1 #6 C2 1 34 1 0 118.553 112.251 6.302 0.718 0.862 C1 N1 #6 H3 1 34 36 0 104.497 111.206 -6.709 0.595 0.576 C1 N1 #6 H4 1 34 36 0 100.495 111.206 -10.711 1.557 0.576 C2 N1 #6 H3 1 34 36 0 114.170 111.206 2.964 0.109 0.576 C2 N1 #6 H4 1 34 36 0 114.134 111.206 2.928 0.106 0.576 H3 N1 #6 H4 36 34 36 0 102.973 107.787 -4.814 0.304 0.578 P1 C1 #7 N1 25 1 34 0 106.436 119.271 -12.835 3.065 0.779 P1 C1 #7 C11 25 1 37 0 116.357 113.945 2.412 0.098 0.784 P1 C1 #7 H2 25 1 5 0 103.205 109.486 -6.281 0.440 0.487 N1 C1 #7 C11 34 1 37 0 112.263 111.275 0.988 0.023 1.075 N1 C1 #7 H2 34 1 5 0 106.063 106.224 -0.161 0.000 0.872 C11 C1 #7 H2 37 1 5 0 111.641 109.491 2.150 0.063 0.627 N1 C2 #8 C3 34 1 1 0 108.000 106.493 1.507 0.058 1.179 N1 C2 #8 C4 34 1 1 0 109.998 106.493 3.505 0.310 1.179 N1 C2 #8 H5 34 1 5 0 107.752 106.224 1.528 0.044 0.872 C3 C2 #8 C4 1 1 1 0 110.942 109.608 1.334 0.033 0.851 C3 C2 #8 H5 1 1 5 0 109.353 110.549 -1.196 0.020 0.636 C4 C2 #8 H5 1 1 5 0 110.701 110.549 0.152 0.000 0.636 C2 C3 #9 H6 1 1 5 0 110.660 110.549 0.111 0.000 0.636 C2 C3 #9 H7 1 1 5 0 110.961 110.549 0.412 0.002 0.636 C2 C3 #9 H8 1 1 5 0 111.532 110.549 0.983 0.013 0.636 H6 C3 #9 H7 5 1 5 0 107.629 108.836 -1.207 0.017 0.516 H6 C3 #9 H8 5 1 5 0 107.958 108.836 -0.878 0.009 0.516 H7 C3 #9 H8 5 1 5 0 107.948 108.836 -0.888 0.009 0.516 C2 C4 #10 H9 1 1 5 0 110.479 110.549 -0.070 0.000 0.636 C2 C4 #10 H10 1 1 5 0 111.683 110.549 1.134 0.018 0.636 C2 C4 #10 H11 1 1 5 0 111.513 110.549 0.964 0.013 0.636 H9 C4 #10 H10 5 1 5 0 107.268 108.836 -1.568 0.028 0.516 H9 C4 #10 H11 5 1 5 0 107.783 108.836 -1.053 0.013 0.516 H10 C4 #10 H11 5 1 5 0 107.926 108.836 -0.910 0.009 0.516 C1 C11 #11 C12 1 37 37 0 120.879 120.419 0.460 0.004 0.803 C1 C11 #11 C16 1 37 37 0 120.857 120.419 0.438 0.003 0.803 C12 C11 #11 C16 37 37 37 0 118.254 119.977 -1.723 0.044 0.669 O12 C12 #12 C11 6 37 37 0 119.704 116.495 3.209 0.214 0.968 O12 C12 #12 C13 6 37 37 0 118.419 116.495 1.924 0.077 0.968 C11 C12 #12 C13 37 37 37 0 121.874 119.977 1.897 0.052 0.669 C12 C13 #13 C14 37 37 37 0 119.259 119.977 -0.718 0.008 0.669 C12 C13 #13 H13 37 37 5 0 120.403 120.571 -0.168 0.000 0.563 C14 C13 #13 H13 37 37 5 0 120.332 120.571 -0.239 0.001 0.563 C13 C14 #14 C15 37 37 37 0 120.003 119.977 0.026 0.000 0.669 C13 C14 #14 H14 37 37 5 0 119.965 120.571 -0.606 0.005 0.563 C15 C14 #14 H14 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C14 C15 #15 C16 37 37 37 0 120.245 119.977 0.268 0.001 0.669 C14 C15 #15 H15 37 37 5 0 119.802 120.571 -0.769 0.007 0.563 C16 C15 #15 H15 37 37 5 0 119.951 120.571 -0.620 0.005 0.563 C11 C16 #16 C15 37 37 37 0 120.337 119.977 0.360 0.002 0.669 C11 C16 #16 H16 37 37 5 0 120.812 120.571 0.241 0.001 0.563 C15 C16 #16 H16 37 37 5 0 118.848 120.571 -1.723 0.037 0.563 TOTAL ANGLE STRAIN ENERGY = 14.2276 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 108.341 -1.347 -0.009 0.009 0.300 O2 P1 #1 O1 32 25 6 0 108.341 -1.347 -0.017 0.017 0.300 O1 P1 #1 O3 6 25 32 0 105.056 -4.632 -0.009 0.030 0.300 O3 P1 #1 O1 32 25 6 0 105.056 -4.632 0.003 -0.010 0.300 O1 P1 #1 C1 6 25 1 0 102.830 4.542 -0.009 -0.029 0.300 C1 P1 #1 O1 1 25 6 0 102.830 4.542 0.119 0.407 0.300 O2 P1 #1 O3 32 25 32 0 125.387 2.530 -0.017 -0.033 0.300 O3 P1 #1 O2 32 25 32 0 125.387 2.530 0.003 0.005 0.300 O2 P1 #1 C1 32 25 1 0 112.159 4.268 -0.017 -0.055 0.300 C1 P1 #1 O2 1 25 32 0 112.159 4.268 0.119 0.382 0.300 O3 P1 #1 C1 32 25 1 0 100.704 -7.187 0.003 -0.016 0.300 C1 P1 #1 O3 1 25 32 0 100.704 -7.187 0.119 -0.644 0.300 P1 O1 #2 H1 25 6 24 0 105.048 -13.485 -0.009 0.102 0.350 H1 O1 #2 P1 24 6 25 0 105.048 -13.485 0.001 -0.001 0.050 C12 O12 #5 H12 37 6 29 0 105.181 -0.228 -0.009 0.001 0.241 H12 O12 #5 C12 29 6 37 0 105.181 -0.228 0.021 -0.002 0.130 C1 N1 #6 C2 1 34 1 0 118.553 6.302 0.058 0.187 0.202 C2 N1 #6 C1 1 34 1 0 118.553 6.302 -0.010 -0.031 0.202 C1 N1 #6 H3 1 34 36 0 104.497 -6.709 0.058 -0.157 0.160 H3 N1 #6 C1 36 34 1 0 104.497 -6.709 0.003 0.000 -0.009 C1 N1 #6 H4 1 34 36 0 100.495 -10.711 0.058 -0.251 0.160 H4 N1 #6 C1 36 34 1 0 100.495 -10.711 0.025 0.006 -0.009 C2 N1 #6 H3 1 34 36 0 114.170 2.964 -0.010 -0.012 0.160 H3 N1 #6 C2 36 34 1 0 114.170 2.964 0.003 0.000 -0.009 C2 N1 #6 H4 1 34 36 0 114.134 2.928 -0.010 -0.011 0.160 H4 N1 #6 C2 36 34 1 0 114.134 2.928 0.025 -0.002 -0.009 H3 N1 #6 H4 36 34 36 0 102.973 -4.814 0.003 -0.003 0.087 H4 N1 #6 H3 36 34 36 0 102.973 -4.814 0.025 -0.026 0.087 P1 C1 #7 N1 25 1 34 0 106.436 -12.835 0.119 -1.917 0.500 N1 C1 #7 P1 34 1 25 0 106.436 -12.835 0.058 -0.564 0.300 P1 C1 #7 C11 25 1 37 0 116.357 2.412 0.119 0.360 0.500 C11 C1 #7 P1 37 1 25 0 116.357 2.412 0.020 0.037 0.300 P1 C1 #7 H2 25 1 5 0 103.205 -6.281 0.119 -0.657 0.350 H2 C1 #7 P1 5 1 25 0 103.205 -6.281 0.002 -0.001 0.050 N1 C1 #7 C11 34 1 37 0 112.263 0.988 0.058 0.043 0.300 C11 C1 #7 N1 37 1 34 0 112.263 0.988 0.020 0.015 0.300 N1 C1 #7 H2 34 1 5 0 106.063 -0.161 0.058 -0.008 0.342 H2 C1 #7 N1 5 1 34 0 106.063 -0.161 0.002 0.000 -0.003 C11 C1 #7 H2 37 1 5 0 111.641 2.150 0.020 0.031 0.287 H2 C1 #7 C11 5 1 37 0 111.641 2.150 0.002 0.001 0.074 N1 C2 #8 C3 34 1 1 0 108.000 1.507 -0.010 -0.016 0.436 C3 C2 #8 N1 1 1 34 0 108.000 1.507 0.016 0.014 0.236 N1 C2 #8 C4 34 1 1 0 109.998 3.505 -0.010 -0.037 0.436 C4 C2 #8 N1 1 1 34 0 109.998 3.505 0.015 0.032 0.236 N1 C2 #8 H5 34 1 5 0 107.752 1.528 -0.010 -0.013 0.342 H5 C2 #8 N1 5 1 34 0 107.752 1.528 0.002 0.000 -0.003 C3 C2 #8 C4 1 1 1 0 110.942 1.334 0.016 0.011 0.206 C4 C2 #8 C3 1 1 1 0 110.942 1.334 0.015 0.011 0.206 C3 C2 #8 H5 1 1 5 0 109.353 -1.196 0.016 -0.011 0.227 H5 C2 #8 C3 5 1 1 0 109.353 -1.196 0.002 0.000 0.070 C4 C2 #8 H5 1 1 5 0 110.701 0.152 0.015 0.001 0.227 H5 C2 #8 C4 5 1 1 0 110.701 0.152 0.002 0.000 0.070 C2 C3 #9 H6 1 1 5 0 110.660 0.111 0.016 0.001 0.227 H6 C3 #9 C2 5 1 1 0 110.660 0.111 0.002 0.000 0.070 C2 C3 #9 H7 1 1 5 0 110.961 0.412 0.016 0.004 0.227 H7 C3 #9 C2 5 1 1 0 110.961 0.412 0.003 0.000 0.070 C2 C3 #9 H8 1 1 5 0 111.532 0.983 0.016 0.009 0.227 H8 C3 #9 C2 5 1 1 0 111.532 0.983 0.003 0.000 0.070 H6 C3 #9 H7 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115 H7 C3 #9 H6 5 1 5 0 107.629 -1.207 0.003 -0.001 0.115 H6 C3 #9 H8 5 1 5 0 107.958 -0.878 0.002 -0.001 0.115 H8 C3 #9 H6 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 H7 C3 #9 H8 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 H8 C3 #9 H7 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 C2 C4 #10 H9 1 1 5 0 110.479 -0.070 0.015 -0.001 0.227 H9 C4 #10 C2 5 1 1 0 110.479 -0.070 0.002 0.000 0.070 C2 C4 #10 H10 1 1 5 0 111.683 1.134 0.015 0.010 0.227 H10 C4 #10 C2 5 1 1 0 111.683 1.134 0.001 0.000 0.070 C2 C4 #10 H11 1 1 5 0 111.513 0.964 0.015 0.008 0.227 H11 C4 #10 C2 5 1 1 0 111.513 0.964 0.003 0.000 0.070 H9 C4 #10 H10 5 1 5 0 107.268 -1.568 0.002 -0.001 0.115 H10 C4 #10 H9 5 1 5 0 107.268 -1.568 0.001 -0.001 0.115 H9 C4 #10 H11 5 1 5 0 107.783 -1.053 0.002 -0.001 0.115 H11 C4 #10 H9 5 1 5 0 107.783 -1.053 0.003 -0.001 0.115 H10 C4 #10 H11 5 1 5 0 107.926 -0.910 0.001 0.000 0.115 H11 C4 #10 H10 5 1 5 0 107.926 -0.910 0.003 -0.001 0.115 C1 C11 #11 C12 1 37 37 0 120.879 0.460 0.020 0.011 0.485 C12 C11 #11 C1 37 37 1 0 120.879 0.460 0.024 0.009 0.311 C1 C11 #11 C16 1 37 37 0 120.857 0.438 0.020 0.011 0.485 C16 C11 #11 C1 37 37 1 0 120.857 0.438 0.028 0.009 0.311 C12 C11 #11 C16 37 37 37 0 118.254 -1.723 0.024 0.043 -0.411 C16 C11 #11 C12 37 37 37 0 118.254 -1.723 0.028 0.049 -0.411 O12 C12 #12 C11 6 37 37 0 119.704 3.209 -0.009 -0.057 0.830 C11 C12 #12 O12 37 37 6 0 119.704 3.209 0.024 0.066 0.339 O12 C12 #12 C13 6 37 37 0 118.419 1.924 -0.009 -0.034 0.830 C13 C12 #12 O12 37 37 6 0 118.419 1.924 0.015 0.024 0.339 C11 C12 #12 C13 37 37 37 0 121.874 1.897 0.024 -0.047 -0.411 C13 C12 #12 C11 37 37 37 0 121.874 1.897 0.015 -0.029 -0.411 C12 C13 #13 C14 37 37 37 0 119.259 -0.718 0.015 0.011 -0.411 C14 C13 #13 C12 37 37 37 0 119.259 -0.718 0.019 0.014 -0.411 C12 C13 #13 H13 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250 H13 C13 #13 C12 5 37 37 0 120.403 -0.168 0.002 0.000 0.279 C14 C13 #13 H13 37 37 5 0 120.332 -0.239 0.019 -0.003 0.250 H13 C13 #13 C14 5 37 37 0 120.332 -0.239 0.002 0.000 0.279 C13 C14 #14 C15 37 37 37 0 120.003 0.026 0.019 -0.001 -0.411 C15 C14 #14 C13 37 37 37 0 120.003 0.026 0.021 -0.001 -0.411 C13 C14 #14 H14 37 37 5 0 119.965 -0.606 0.019 -0.007 0.250 H14 C14 #14 C13 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279 C15 C14 #14 H14 37 37 5 0 120.026 -0.545 0.021 -0.007 0.250 H14 C14 #14 C15 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C14 C15 #15 C16 37 37 37 0 120.245 0.268 0.021 -0.006 -0.411 C16 C15 #15 C14 37 37 37 0 120.245 0.268 0.024 -0.007 -0.411 C14 C15 #15 H15 37 37 5 0 119.802 -0.769 0.021 -0.010 0.250 H15 C15 #15 C14 5 37 37 0 119.802 -0.769 0.004 -0.002 0.279 C16 C15 #15 H15 37 37 5 0 119.951 -0.620 0.024 -0.009 0.250 H15 C15 #15 C16 5 37 37 0 119.951 -0.620 0.004 -0.002 0.279 C11 C16 #16 C15 37 37 37 0 120.337 0.360 0.028 -0.010 -0.411 C15 C16 #16 C11 37 37 37 0 120.337 0.360 0.024 -0.009 -0.411 C11 C16 #16 H16 37 37 5 0 120.812 0.241 0.028 0.004 0.250 H16 C16 #16 C11 5 37 37 0 120.812 0.241 0.005 0.001 0.279 C15 C16 #16 H16 37 37 5 0 118.848 -1.723 0.024 -0.025 0.250 H16 C16 #16 C15 5 37 37 0 118.848 -1.723 0.005 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8042 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C11 C12 C16 #16 1 37 37 37 1.034 0.001 0.040 C1 C11 C16 C12 #12 1 37 37 37 -1.034 0.001 0.040 C12 C11 C16 C1 #7 37 37 37 1 1.007 0.001 0.040 O12 C12 C11 C13 #13 6 37 37 37 -0.551 0.000 0.048 O12 C12 C13 C11 #11 6 37 37 37 0.544 0.000 0.048 C11 C12 C13 O12 #5 37 37 37 6 -0.563 0.000 0.048 C12 C13 C14 H13 #29 37 37 37 5 0.819 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 -0.828 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.828 0.000 0.015 C13 C14 C15 H14 #30 37 37 37 5 0.732 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 -0.731 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.732 0.000 0.015 C14 C15 C16 H15 #31 37 37 37 5 0.373 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 -0.371 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 0.371 0.000 0.015 C11 C16 C15 H16 #32 37 37 37 5 -0.588 0.000 0.015 C11 C16 H16 C15 #15 37 37 5 37 0.591 0.000 0.015 C15 C16 H16 C11 #11 37 37 5 37 -0.579 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0054 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #7 N1 #6 C2 25 1 34 1 0 -149.411 0.129 0.000 0.000 0.250 P1 C1 #7 N1 #6 H3 25 1 34 36 0 82.115 0.075 0.000 0.000 0.250 P1 C1 #7 N1 #6 H4 25 1 34 36 0 -24.367 0.161 0.000 0.000 0.250 P1 C1 #7 C11 #11 C12 25 1 37 37 0 -70.058 0.014 0.000 0.000 0.200 P1 C1 #7 C11 #11 C16 25 1 37 37 0 111.147 0.189 0.000 0.000 0.200 O1 P1 #1 C1 #7 N1 6 25 1 34 0 -85.249 0.113 0.000 0.000 0.300 O1 P1 #1 C1 #7 C11 6 25 1 37 0 40.693 0.070 0.000 0.000 0.300 O1 P1 #1 C1 #7 H2 6 25 1 5 0 163.310 0.089 0.000 0.000 0.495 O2 P1 #1 O1 #2 H1 32 25 6 24 0 -59.247 -6.912 -5.891 -3.332 0.290 O2 P1 #1 C1 #7 N1 32 25 1 34 0 158.570 0.085 0.000 0.000 0.300 O2 P1 #1 C1 #7 C11 32 25 1 37 0 -75.488 0.047 0.000 0.000 0.300 O2 P1 #1 C1 #7 H2 32 25 1 5 0 47.129 -0.046 0.000 -0.130 0.214 O3 P1 #1 O1 #2 H1 32 25 6 24 0 76.886 -6.721 -5.891 -3.332 0.290 O3 P1 #1 C1 #7 N1 32 25 1 34 0 23.062 0.203 0.000 0.000 0.300 O3 P1 #1 C1 #7 C11 32 25 1 37 0 149.005 0.158 0.000 0.000 0.300 O3 P1 #1 C1 #7 H2 32 25 1 5 0 -88.378 -0.032 0.000 -0.130 0.214 O12 C12 #12 C11 #11 C1 6 37 37 1 0 2.560 0.014 0.000 7.000 0.000 O12 C12 #12 C11 #11 C16 6 37 37 37 0 -178.614 0.004 0.000 7.000 0.000 O12 C12 #12 C13 #13 C14 6 37 37 37 0 179.145 0.002 0.000 7.000 0.000 O12 C12 #12 C13 #13 H13 6 37 37 5 0 0.094 0.000 0.000 7.000 0.000 N1 C1 #7 C11 #11 C12 34 1 37 37 0 52.901 0.007 0.000 0.000 0.200 N1 C1 #7 C11 #11 C16 34 1 37 37 0 -125.895 0.195 0.000 0.000 0.200 N1 C2 #8 C3 #9 H6 34 1 1 5 0 179.302 0.000 0.692 -0.530 0.278 N1 C2 #8 C3 #9 H7 34 1 1 5 0 59.892 0.123 0.692 -0.530 0.278 N1 C2 #8 C3 #9 H8 34 1 1 5 0 -60.499 0.115 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H9 34 1 1 5 0 177.655 0.000 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H10 34 1 1 5 0 -63.038 0.084 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H11 34 1 1 5 0 57.811 0.152 0.692 -0.530 0.278 C1 P1 #1 O1 #2 H1 1 25 6 24 0 -178.131 0.002 0.000 0.000 0.650 C1 N1 #6 C2 #8 C3 1 34 1 1 0 -161.749 0.053 0.000 0.000 0.250 C1 N1 #6 C2 #8 C4 1 34 1 1 0 77.040 0.047 0.000 0.000 0.250 C1 N1 #6 C2 #8 H5 1 34 1 5 0 -43.722 0.042 0.000 0.000 0.247 C1 C11 #11 C12 #12 C13 1 37 37 37 0 -176.792 0.022 0.000 7.000 0.000 C1 C11 #11 C16 #16 C15 1 37 37 37 0 177.620 0.012 0.000 7.000 0.000 C1 C11 #11 C16 #16 H16 1 37 37 5 0 -3.064 0.020 0.000 7.000 0.000 C2 N1 #6 C1 #7 C11 1 34 1 37 0 82.206 0.075 0.000 0.000 0.250 C2 N1 #6 C1 #7 H2 1 34 1 5 0 -39.973 0.062 0.000 0.000 0.247 C3 C2 #8 N1 #6 H3 1 1 34 36 0 -37.929 0.056 0.000 0.000 0.187 C3 C2 #8 N1 #6 H4 1 1 34 36 0 80.150 0.047 0.000 0.000 0.187 C3 C2 #8 C4 #10 H9 1 1 1 5 0 58.223 0.033 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H10 1 1 1 5 0 177.530 0.000 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H11 1 1 1 5 0 -61.621 -0.016 0.639 -0.630 0.264 C4 C2 #8 N1 #6 H3 1 1 34 36 0 -159.140 0.050 0.000 0.000 0.187 C4 C2 #8 N1 #6 H4 1 1 34 36 0 -41.061 0.042 0.000 0.000 0.187 C4 C2 #8 C3 #9 H6 1 1 1 5 0 -60.076 0.006 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H7 1 1 1 5 0 -179.486 0.000 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H8 1 1 1 5 0 60.123 0.005 0.639 -0.630 0.264 C11 C1 #7 N1 #6 H3 37 1 34 36 0 -46.269 0.031 0.000 0.000 0.250 C11 C1 #7 N1 #6 H4 37 1 34 36 0 -152.750 0.107 0.000 0.000 0.250 C11 C12 #12 O12 #5 H12 37 37 6 29 0 67.887 2.404 0.000 2.801 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 -1.496 0.005 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.453 0.001 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.118 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 H15 37 37 37 5 0 179.452 0.001 0.000 7.000 0.000 C12 C11 #11 C1 #7 H2 37 37 1 5 0 171.853 0.009 0.000 -0.420 0.391 C12 C11 #11 C16 #16 C15 37 37 37 37 0 -1.206 0.003 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 178.109 0.008 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.107 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.049 0.002 0.000 7.000 0.000 C13 C12 #12 O12 #5 H12 37 37 6 29 0 -112.739 2.383 0.000 2.801 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 2.034 0.009 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 37 37 37 0 0.683 0.001 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 -178.887 0.003 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.447 0.001 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.158 0.002 0.000 7.000 0.000 C16 C11 #11 C1 #7 H2 37 37 1 5 0 -6.943 0.372 0.000 -0.420 0.391 C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.838 0.000 0.000 7.000 0.000 H2 C1 #7 N1 #6 H3 5 1 34 36 0 -168.448 0.023 0.000 0.000 0.259 H2 C1 #7 N1 #6 H4 5 1 34 36 0 85.071 0.096 0.000 0.000 0.259 H3 N1 #6 C2 #8 H5 36 34 1 5 0 80.098 0.065 0.000 0.000 0.259 H4 N1 #6 C2 #8 H5 36 34 1 5 0 -161.823 0.054 0.000 0.000 0.259 H5 C2 #8 C3 #9 H6 5 1 1 5 0 62.307 -0.878 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H7 5 1 1 5 0 -57.103 -0.756 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H8 5 1 1 5 0 -177.494 -0.001 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H9 5 1 1 5 0 -63.373 -0.900 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H10 5 1 1 5 0 55.933 -0.726 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H11 5 1 1 5 0 176.782 -0.002 0.284 -1.386 0.314 H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.268 0.000 0.000 7.000 0.000 H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.123 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -8.8092 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.231 25.701 59.857 -34.156 -105.016 -8.916 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O12 #5 P1 #1 3.394 -0.099 0.347 -0.446 -60.134 3.651 0.138 O12 #5 O1 #2 2.574 1.865 3.103 -1.239 51.980 3.558 0.076 O12 #5 O3 #4 3.995 -0.057 0.019 -0.076 41.533 3.590 0.076 N1 #6 O1 #2 3.422 -0.037 0.218 -0.255 50.117 3.742 0.071 N1 #6 O2 #3 4.056 -0.061 0.028 -0.089 52.201 3.767 0.072 N1 #6 O3 #4 2.711 1.872 3.082 -1.211 77.649 3.767 0.072 N1 #6 O12 #5 2.885 0.758 1.527 -0.769 54.592 3.742 0.071 C1 #7 O12 #5 2.851 0.949 1.780 -0.831 -29.553 3.771 0.068 C2 #8 P1 #1 4.120 -0.113 0.053 -0.166 35.189 3.842 0.131 C2 #8 O3 #4 3.939 -0.065 0.043 -0.108 -39.781 3.795 0.069 C2 #8 O12 #5 3.990 -0.061 0.033 -0.094 -22.014 3.771 0.068 C3 #9 C1 #7 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068 C4 #10 P1 #1 4.473 -0.079 0.018 -0.096 0.000 3.842 0.131 C4 #10 O3 #4 4.078 -0.059 0.027 -0.086 0.000 3.795 0.069 C4 #10 C1 #7 3.231 0.250 0.740 -0.490 0.000 3.938 0.068 C11 #11 O1 #2 3.136 0.399 0.947 -0.548 8.652 3.936 0.063 C11 #11 O2 #3 3.576 -0.022 0.226 -0.248 9.364 3.955 0.064 C11 #11 O3 #4 3.970 -0.064 0.061 -0.126 8.447 3.955 0.064 C11 #11 C2 #8 3.321 0.282 0.785 -0.503 -5.333 4.075 0.067 C11 #11 C3 #9 4.430 -0.054 0.022 -0.077 0.000 4.075 0.067 C11 #11 C4 #10 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067 C12 #12 P1 #1 3.535 0.015 0.567 -0.552 6.712 3.995 0.125 C12 #12 O1 #2 3.070 0.560 1.188 -0.627 -6.771 3.936 0.063 C12 #12 O2 #3 4.372 -0.049 0.017 -0.067 -5.886 3.955 0.064 C12 #12 O3 #4 4.476 -0.044 0.013 -0.057 -5.750 3.955 0.064 C12 #12 N1 #6 3.047 1.033 1.897 -0.865 -6.011 4.055 0.068 C12 #12 C2 #8 3.935 -0.063 0.104 -0.167 3.458 4.075 0.067 C12 #12 C3 #9 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067 C13 #13 P1 #1 4.819 -0.062 0.011 -0.073 -11.983 3.995 0.125 C13 #13 O1 #2 4.196 -0.055 0.027 -0.082 9.047 3.936 0.063 C13 #13 N1 #6 4.343 -0.059 0.028 -0.087 10.272 4.055 0.068 C13 #13 C1 #7 3.814 -0.052 0.153 -0.205 -6.251 4.075 0.067 C14 #14 O12 #5 3.640 -0.041 0.167 -0.209 5.392 3.936 0.063 C14 #14 C1 #7 4.314 -0.060 0.032 -0.092 -7.379 4.075 0.067 C14 #14 C11 #11 2.808 3.778 5.575 -1.796 1.876 4.193 0.068 C15 #15 O12 #5 4.137 -0.058 0.033 -0.090 6.335 3.936 0.063 C15 #15 C1 #7 3.813 -0.052 0.154 -0.205 -6.252 4.075 0.067 C15 #15 C12 #12 2.769 4.322 6.283 -1.962 -1.093 4.193 0.068 C16 #16 P1 #1 3.928 -0.124 0.154 -0.278 -10.998 3.995 0.125 C16 #16 O1 #2 4.294 -0.051 0.020 -0.071 8.844 3.936 0.063 C16 #16 O2 #3 4.139 -0.060 0.036 -0.096 11.297 3.955 0.064 C16 #16 O12 #5 3.656 -0.045 0.158 -0.203 5.367 3.936 0.063 C16 #16 N1 #6 3.656 -0.020 0.247 -0.267 9.133 4.055 0.068 C16 #16 C2 #8 4.083 -0.066 0.065 -0.131 -6.062 4.075 0.067 C16 #16 C13 #13 2.796 3.945 5.793 -1.847 1.969 4.193 0.068 H2 #18 O1 #2 3.648 -0.028 0.011 -0.038 0.000 3.325 0.035 H2 #18 O2 #3 2.926 0.023 0.195 -0.172 0.000 3.368 0.034 H2 #18 O3 #4 3.051 -0.013 0.118 -0.131 0.000 3.368 0.034 H2 #18 C2 #8 2.677 0.487 0.869 -0.382 0.000 3.599 0.028 H2 #18 C4 #10 2.833 0.218 0.484 -0.265 0.000 3.599 0.028 H2 #18 C12 #12 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H2 #18 C15 #15 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #18 C16 #16 2.639 0.928 1.440 -0.511 0.000 3.793 0.025 H3 #19 P1 #1 3.066 -0.064 0.104 -0.169 42.130 3.174 0.067 H3 #19 O12 #5 2.074 0.041 0.158 -0.117 -37.464 2.469 0.019 H3 #19 C3 #9 2.534 0.336 0.685 -0.349 0.000 3.276 0.033 H3 #19 C4 #10 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033 H3 #19 C11 #11 2.573 0.439 0.822 -0.383 -6.132 3.403 0.031 H3 #19 C12 #12 2.575 0.434 0.815 -0.381 4.697 3.403 0.031 H3 #19 H2 #18 2.927 -0.020 0.011 -0.031 0.000 2.792 0.021 H4 #20 P1 #1 2.487 0.561 1.215 -0.654 51.740 3.174 0.067 H4 #20 O3 #4 1.886 0.260 0.488 -0.228 -73.322 2.494 0.019 H4 #20 C3 #9 2.859 0.017 0.178 -0.160 0.000 3.276 0.033 H4 #20 C4 #10 2.601 0.224 0.519 -0.296 0.000 3.276 0.033 H4 #20 C11 #11 3.298 -0.030 0.047 -0.077 -4.804 3.403 0.031 H4 #20 H2 #18 2.475 0.002 0.094 -0.093 0.000 2.792 0.021 H5 #21 C1 #7 2.707 0.422 0.777 -0.355 0.000 3.599 0.028 H5 #21 C11 #11 2.975 0.202 0.439 -0.237 0.000 3.793 0.025 H5 #21 C12 #12 3.640 -0.023 0.041 -0.064 0.000 3.793 0.025 H5 #21 C16 #16 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025 H5 #21 H2 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H5 #21 H3 #19 2.567 -0.013 0.060 -0.073 0.000 2.792 0.021 H6 #22 N1 #6 3.386 -0.026 0.057 -0.083 0.000 3.563 0.030 H6 #22 C4 #10 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H6 #22 H5 #21 2.511 0.040 0.168 -0.129 0.000 2.970 0.022 H7 #23 N1 #6 2.681 0.444 0.820 -0.375 0.000 3.563 0.030 H7 #23 C4 #10 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H7 #23 H3 #19 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H7 #23 H5 #21 2.482 0.053 0.192 -0.139 0.000 2.970 0.022 H8 #24 N1 #6 2.694 0.415 0.779 -0.363 0.000 3.563 0.030 H8 #24 C4 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H8 #24 H3 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021 H8 #24 H4 #20 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021 H8 #24 H5 #21 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #25 N1 #6 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H9 #25 C3 #9 2.748 0.343 0.666 -0.323 0.000 3.599 0.028 H9 #25 H5 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H9 #25 H6 #22 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H9 #25 H8 #24 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022 H10 #26 N1 #6 2.752 0.307 0.624 -0.317 0.000 3.563 0.030 H10 #26 C1 #7 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H10 #26 C3 #9 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #26 C11 #11 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H10 #26 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022 H10 #26 H4 #20 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021 H10 #26 H5 #21 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H11 #27 O3 #4 3.687 -0.027 0.011 -0.038 0.000 3.368 0.034 H11 #27 N1 #6 2.710 0.384 0.734 -0.350 0.000 3.563 0.030 H11 #27 C1 #7 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H11 #27 C3 #9 2.791 0.275 0.567 -0.292 0.000 3.599 0.028 H11 #27 H4 #20 2.422 0.015 0.122 -0.107 0.000 2.792 0.021 H11 #27 H5 #21 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H11 #27 H6 #22 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H11 #27 H8 #24 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H12 #28 P1 #1 2.792 0.019 0.328 -0.309 61.571 3.174 0.067 H12 #28 O1 #2 1.660 1.010 1.498 -0.487 -67.385 2.469 0.019 H12 #28 N1 #6 3.132 -0.033 0.056 -0.089 -42.552 3.252 0.035 H12 #28 C1 #7 2.843 0.023 0.190 -0.166 33.392 3.276 0.033 H12 #28 C11 #11 2.627 0.327 0.662 -0.335 -6.007 3.403 0.031 H12 #28 C13 #13 2.925 0.034 0.201 -0.168 -5.651 3.403 0.031 H12 #28 H1 #17 2.472 -0.018 0.044 -0.062 29.626 2.614 0.022 H12 #28 H3 #19 2.472 -0.018 0.044 -0.062 26.659 2.614 0.022 H13 #29 O12 #5 2.603 0.298 0.644 -0.345 -7.498 3.325 0.035 H13 #29 C11 #11 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025 H13 #29 C15 #15 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H13 #29 C16 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #30 C11 #11 3.896 -0.024 0.017 -0.041 -1.812 3.793 0.025 H14 #30 C12 #12 3.387 -0.002 0.100 -0.103 0.897 3.793 0.025 H14 #30 C16 #16 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H14 #30 H13 #29 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H15 #31 C11 #11 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H15 #31 C12 #12 3.857 -0.024 0.020 -0.044 1.052 3.793 0.025 H15 #31 C13 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H15 #31 H14 #30 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H16 #32 C1 #7 2.756 0.330 0.646 -0.317 8.608 3.599 0.028 H16 #32 C12 #12 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025 H16 #32 C13 #13 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H16 #32 C14 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H16 #32 H2 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022 H16 #32 H15 #31 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COXBAS RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15 O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5 H52 #21 5 H53 #22 5 H2 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC H52 #21 HC H53 #22 HC H2 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460 O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460 C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -5.38669 Bond Stretching 0.19678 Angle Bending 13.79831 Out-of-Plane Bending 0.00000 Stretch-Bend -0.92494 Bond Torsion Rotatable Bonds 0.29764 Ring Bonds 2.92271 Total Torsion 3.22035 Nonbonded vdW Repulsion 26.75025 vdW Attraction -20.92851 Net vdW 5.82174 Electrostatic -27.49893 RMS gradient = 1.63E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #5 25 32 0 1.502 1.510 -0.008 0.034 8.296 P1 #1 O2 #6 25 6 0 1.620 1.630 -0.010 0.040 5.243 P1 #1 O3 #7 25 6 0 1.619 1.630 -0.011 0.050 5.243 P1 #1 C1 #8 25 1 0 1.796 1.810 -0.014 0.041 2.980 S1 #2 C1 #8 15 1 0 1.806 1.805 0.001 0.000 2.893 S1 #2 C2 #9 15 1 0 1.805 1.805 0.000 0.000 2.893 S2 #3 C2 #9 15 1 0 1.800 1.805 -0.005 0.006 2.893 S2 #3 C3 #10 15 1 0 1.800 1.805 -0.005 0.006 2.893 S3 #4 C1 #8 15 1 0 1.807 1.805 0.002 0.001 2.893 S3 #4 C3 #10 15 1 0 1.805 1.805 0.000 0.000 2.893 O2 #6 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047 O3 #7 C5 #12 6 1 0 1.413 1.418 -0.005 0.009 5.047 C1 #8 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #9 H21 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #9 H22 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C3 #10 H32 #16 1 5 0 1.090 1.093 -0.003 0.003 4.766 C3 #10 H2 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #11 H41 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H51 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H52 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #12 H53 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.1968 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 112.297 109.688 2.609 0.220 1.501 O1 P1 #1 O3 32 25 6 0 111.904 109.688 2.216 0.159 1.501 O1 P1 #1 C1 32 25 1 0 116.711 107.891 8.820 1.898 1.186 O2 P1 #1 O3 6 25 6 0 102.143 99.311 2.832 0.305 1.769 O2 P1 #1 C1 6 25 1 0 105.185 98.288 6.897 1.384 1.394 O3 P1 #1 C1 6 25 1 0 107.382 98.288 9.094 2.367 1.394 C1 S1 #2 C2 1 15 1 0 101.073 97.335 3.738 0.494 1.654 C2 S2 #3 C3 1 15 1 0 98.878 97.335 1.543 0.085 1.654 C1 S3 #4 C3 1 15 1 0 101.355 97.335 4.020 0.569 1.654 P1 O2 #6 C4 25 6 1 0 116.746 115.581 1.165 0.032 1.095 P1 O3 #7 C5 25 6 1 0 120.326 115.581 4.745 0.523 1.095 P1 C1 #8 S1 25 1 15 0 112.525 103.308 9.217 1.845 1.059 P1 C1 #8 S3 25 1 15 0 112.527 103.308 9.219 1.846 1.059 P1 C1 #8 H1 25 1 5 0 106.458 109.486 -3.028 0.100 0.487 S1 C1 #8 S3 15 1 15 0 114.386 111.896 2.490 0.153 1.147 S1 C1 #8 H1 15 1 5 0 105.345 109.609 -4.264 0.236 0.576 S3 C1 #8 H1 15 1 5 0 104.663 109.609 -4.946 0.320 0.576 S1 C2 #9 S2 15 1 15 0 112.278 111.896 0.382 0.004 1.147 S1 C2 #9 H21 15 1 5 0 106.709 109.609 -2.900 0.108 0.576 S1 C2 #9 H22 15 1 5 0 112.628 109.609 3.019 0.113 0.576 S2 C2 #9 H21 15 1 5 0 106.921 109.609 -2.688 0.093 0.576 S2 C2 #9 H22 15 1 5 0 111.838 109.609 2.229 0.062 0.576 H21 C2 #9 H22 5 1 5 0 105.949 108.836 -2.887 0.096 0.516 S2 C3 #10 S3 15 1 15 0 112.603 111.896 0.707 0.013 1.147 S2 C3 #10 H32 15 1 5 0 111.757 109.609 2.148 0.057 0.576 S2 C3 #10 H2 15 1 5 0 106.823 109.609 -2.786 0.100 0.576 S3 C3 #10 H32 15 1 5 0 112.686 109.609 3.077 0.117 0.576 S3 C3 #10 H2 15 1 5 0 106.601 109.609 -3.008 0.117 0.576 H32 C3 #10 H2 5 1 5 0 105.810 108.836 -3.026 0.106 0.516 O2 C4 #11 H41 6 1 5 0 108.667 108.577 0.090 0.000 0.781 O2 C4 #11 H42 6 1 5 0 109.905 108.577 1.328 0.030 0.781 O2 C4 #11 H43 6 1 5 0 110.456 108.577 1.879 0.060 0.781 H41 C4 #11 H42 5 1 5 0 108.884 108.836 0.048 0.000 0.516 H41 C4 #11 H43 5 1 5 0 108.895 108.836 0.059 0.000 0.516 H42 C4 #11 H43 5 1 5 0 109.995 108.836 1.159 0.015 0.516 O3 C5 #12 H51 6 1 5 0 108.514 108.577 -0.063 0.000 0.781 O3 C5 #12 H52 6 1 5 0 109.991 108.577 1.414 0.034 0.781 O3 C5 #12 H53 6 1 5 0 111.312 108.577 2.735 0.126 0.781 H51 C5 #12 H52 5 1 5 0 108.545 108.836 -0.291 0.001 0.516 H51 C5 #12 H53 5 1 5 0 108.585 108.836 -0.251 0.001 0.516 H52 C5 #12 H53 5 1 5 0 109.828 108.836 0.992 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 13.7983 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 112.297 2.609 -0.008 -0.015 0.300 O2 P1 #1 O1 6 25 32 0 112.297 2.609 -0.010 -0.020 0.300 O1 P1 #1 O3 32 25 6 0 111.904 2.216 -0.008 -0.013 0.300 O3 P1 #1 O1 6 25 32 0 111.904 2.216 -0.011 -0.019 0.300 O1 P1 #1 C1 32 25 1 0 116.711 8.820 -0.008 -0.050 0.300 C1 P1 #1 O1 1 25 32 0 116.711 8.820 -0.014 -0.091 0.300 O2 P1 #1 O3 6 25 6 0 102.143 2.832 -0.010 -0.022 0.300 O3 P1 #1 O2 6 25 6 0 102.143 2.832 -0.011 -0.024 0.300 O2 P1 #1 C1 6 25 1 0 105.185 6.897 -0.010 -0.053 0.300 C1 P1 #1 O2 1 25 6 0 105.185 6.897 -0.014 -0.071 0.300 O3 P1 #1 C1 6 25 1 0 107.382 9.094 -0.011 -0.078 0.300 C1 P1 #1 O3 1 25 6 0 107.382 9.094 -0.014 -0.094 0.300 C1 S1 #2 C2 1 15 1 0 101.073 3.738 0.001 0.002 0.125 C2 S1 #2 C1 1 15 1 0 101.073 3.738 0.000 0.000 0.125 C2 S2 #3 C3 1 15 1 0 98.878 1.543 -0.005 -0.003 0.125 C3 S2 #3 C2 1 15 1 0 98.878 1.543 -0.005 -0.003 0.125 C1 S3 #4 C3 1 15 1 0 101.355 4.020 0.002 0.003 0.125 C3 S3 #4 C1 1 15 1 0 101.355 4.020 0.000 0.000 0.125 P1 O2 #6 C4 25 6 1 0 116.746 1.165 -0.010 -0.015 0.500 C4 O2 #6 P1 1 6 25 0 116.746 1.165 -0.003 -0.003 0.300 P1 O3 #7 C5 25 6 1 0 120.326 4.745 -0.011 -0.068 0.500 C5 O3 #7 P1 1 6 25 0 120.326 4.745 -0.005 -0.017 0.300 P1 C1 #8 S1 25 1 15 0 112.525 9.217 -0.014 -0.158 0.500 S1 C1 #8 P1 15 1 25 0 112.525 9.217 0.001 0.016 0.500 P1 C1 #8 S3 25 1 15 0 112.527 9.219 -0.014 -0.158 0.500 S3 C1 #8 P1 15 1 25 0 112.527 9.219 0.002 0.026 0.500 P1 C1 #8 H1 25 1 5 0 106.458 -3.028 -0.014 0.036 0.350 H1 C1 #8 P1 5 1 25 0 106.458 -3.028 0.001 0.000 0.050 S1 C1 #8 S3 15 1 15 0 114.386 2.490 0.001 0.004 0.500 S3 C1 #8 S1 15 1 15 0 114.386 2.490 0.002 0.007 0.500 S1 C1 #8 H1 15 1 5 0 105.345 -4.264 0.001 -0.004 0.255 H1 C1 #8 S1 5 1 15 0 105.345 -4.264 0.001 0.000 0.018 S3 C1 #8 H1 15 1 5 0 104.663 -4.946 0.002 -0.007 0.255 H1 C1 #8 S3 5 1 15 0 104.663 -4.946 0.001 0.000 0.018 S1 C2 #9 S2 15 1 15 0 112.278 0.382 0.000 0.000 0.500 S2 C2 #9 S1 15 1 15 0 112.278 0.382 -0.005 -0.002 0.500 S1 C2 #9 H21 15 1 5 0 106.709 -2.900 0.000 -0.001 0.255 H21 C2 #9 S1 5 1 15 0 106.709 -2.900 0.001 0.000 0.018 S1 C2 #9 H22 15 1 5 0 112.628 3.019 0.000 0.001 0.255 H22 C2 #9 S1 5 1 15 0 112.628 3.019 -0.002 0.000 0.018 S2 C2 #9 H21 15 1 5 0 106.921 -2.688 -0.005 0.009 0.255 H21 C2 #9 S2 5 1 15 0 106.921 -2.688 0.001 0.000 0.018 S2 C2 #9 H22 15 1 5 0 111.838 2.229 -0.005 -0.007 0.255 H22 C2 #9 S2 5 1 15 0 111.838 2.229 -0.002 0.000 0.018 H21 C2 #9 H22 5 1 5 0 105.949 -2.887 0.001 -0.001 0.115 H22 C2 #9 H21 5 1 5 0 105.949 -2.887 -0.002 0.002 0.115 S2 C3 #10 S3 15 1 15 0 112.603 0.707 -0.005 -0.005 0.500 S3 C3 #10 S2 15 1 15 0 112.603 0.707 0.000 0.000 0.500 S2 C3 #10 H32 15 1 5 0 111.757 2.148 -0.005 -0.007 0.255 H32 C3 #10 S2 5 1 15 0 111.757 2.148 -0.003 0.000 0.018 S2 C3 #10 H2 15 1 5 0 106.823 -2.786 -0.005 0.010 0.255 H2 C3 #10 S2 5 1 15 0 106.823 -2.786 0.001 0.000 0.018 S3 C3 #10 H32 15 1 5 0 112.686 3.077 0.000 0.000 0.255 H32 C3 #10 S3 5 1 15 0 112.686 3.077 -0.003 0.000 0.018 S3 C3 #10 H2 15 1 5 0 106.601 -3.008 0.000 0.000 0.255 H2 C3 #10 S3 5 1 15 0 106.601 -3.008 0.001 0.000 0.018 H32 C3 #10 H2 5 1 5 0 105.810 -3.026 -0.003 0.002 0.115 H2 C3 #10 H32 5 1 5 0 105.810 -3.026 0.001 -0.001 0.115 O2 C4 #11 H41 6 1 5 0 108.667 0.090 -0.003 0.000 0.436 H41 C4 #11 O2 5 1 6 0 108.667 0.090 0.000 0.000 0.013 O2 C4 #11 H42 6 1 5 0 109.905 1.328 -0.003 -0.004 0.436 H42 C4 #11 O2 5 1 6 0 109.905 1.328 0.000 0.000 0.013 O2 C4 #11 H43 6 1 5 0 110.456 1.879 -0.003 -0.006 0.436 H43 C4 #11 O2 5 1 6 0 110.456 1.879 0.000 0.000 0.013 H41 C4 #11 H42 5 1 5 0 108.884 0.048 0.000 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.884 0.048 0.000 0.000 0.115 H41 C4 #11 H43 5 1 5 0 108.895 0.059 0.000 0.000 0.115 H43 C4 #11 H41 5 1 5 0 108.895 0.059 0.000 0.000 0.115 H42 C4 #11 H43 5 1 5 0 109.995 1.159 0.000 0.000 0.115 H43 C4 #11 H42 5 1 5 0 109.995 1.159 0.000 0.000 0.115 O3 C5 #12 H51 6 1 5 0 108.514 -0.063 -0.005 0.000 0.436 H51 C5 #12 O3 5 1 6 0 108.514 -0.063 0.000 0.000 0.013 O3 C5 #12 H52 6 1 5 0 109.991 1.414 -0.005 -0.007 0.436 H52 C5 #12 O3 5 1 6 0 109.991 1.414 -0.001 0.000 0.013 O3 C5 #12 H53 6 1 5 0 111.312 2.735 -0.005 -0.014 0.436 H53 C5 #12 O3 5 1 6 0 111.312 2.735 0.000 0.000 0.013 H51 C5 #12 H52 5 1 5 0 108.545 -0.291 0.000 0.000 0.115 H52 C5 #12 H51 5 1 5 0 108.545 -0.291 -0.001 0.000 0.115 H51 C5 #12 H53 5 1 5 0 108.585 -0.251 0.000 0.000 0.115 H53 C5 #12 H51 5 1 5 0 108.585 -0.251 0.000 0.000 0.115 H52 C5 #12 H53 5 1 5 0 109.828 0.992 -0.001 0.000 0.115 H53 C5 #12 H52 5 1 5 0 109.828 0.992 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9249 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #6 C4 #11 H41 25 6 1 5 0 -171.745 0.003 0.000 0.000 0.061 P1 O2 #6 C4 #11 H42 25 6 1 5 0 69.198 0.003 0.000 0.000 0.061 P1 O2 #6 C4 #11 H43 25 6 1 5 0 -52.349 0.002 0.000 0.000 0.061 P1 O3 #7 C5 #12 H51 25 6 1 5 0 -161.596 0.013 0.000 0.000 0.061 P1 O3 #7 C5 #12 H52 25 6 1 5 0 79.801 0.015 0.000 0.000 0.061 P1 O3 #7 C5 #12 H53 25 6 1 5 0 -42.162 0.012 0.000 0.000 0.061 P1 C1 #8 S1 #2 C2 25 1 15 1 0 -67.552 0.015 0.000 0.000 0.400 P1 C1 #8 S3 #4 C3 25 1 15 1 0 68.002 0.017 0.000 0.000 0.400 S1 C1 #8 P1 #1 O1 15 1 25 32 0 67.718 0.012 0.000 0.000 0.300 S1 C1 #8 P1 #1 O2 15 1 25 6 0 -167.065 0.033 0.000 0.000 0.300 S1 C1 #8 P1 #1 O3 15 1 25 6 0 -58.804 0.000 0.000 0.000 0.300 S1 C1 #8 S3 #4 C3 15 1 15 1 0 -62.043 0.001 0.000 0.000 0.400 S1 C2 #9 S2 #3 C3 15 1 15 1 0 70.198 0.028 0.000 0.000 0.400 S2 C2 #9 S1 #2 C1 15 1 15 1 0 -67.066 0.014 0.000 0.000 0.400 S2 C3 #10 S3 #4 C1 15 1 15 1 0 66.075 0.010 0.000 0.000 0.400 S3 C1 #8 P1 #1 O1 15 1 25 32 0 -63.272 0.002 0.000 0.000 0.300 S3 C1 #8 P1 #1 O2 15 1 25 6 0 61.945 0.001 0.000 0.000 0.300 S3 C1 #8 P1 #1 O3 15 1 25 6 0 170.206 0.019 0.000 0.000 0.300 S3 C1 #8 S1 #2 C2 15 1 15 1 0 62.493 0.002 0.000 0.000 0.400 S3 C3 #10 S2 #3 C2 15 1 15 1 0 -69.674 0.025 0.000 0.000 0.400 O1 P1 #1 O2 #6 C4 32 25 6 1 0 -41.341 1.588 1.205 0.914 0.612 O1 P1 #1 O3 #7 C5 32 25 6 1 0 176.557 0.009 1.205 0.914 0.612 O1 P1 #1 C1 #8 H1 32 25 1 5 0 -177.369 0.001 0.000 -0.130 0.214 O2 P1 #1 O3 #7 C5 6 25 6 1 0 56.239 0.008 0.000 0.000 0.777 O2 P1 #1 C1 #8 H1 6 25 1 5 0 -52.152 0.021 0.000 0.000 0.495 O3 P1 #1 O2 #6 C4 6 25 6 1 0 78.703 0.172 0.000 0.000 0.777 O3 P1 #1 C1 #8 H1 6 25 1 5 0 56.110 0.005 0.000 0.000 0.495 C1 P1 #1 O2 #6 C4 1 25 6 1 0 -169.271 0.012 -1.704 -0.452 0.556 C1 P1 #1 O3 #7 C5 1 25 6 1 0 -54.133 -1.635 -1.704 -0.452 0.556 C1 S1 #2 C2 #9 H21 1 15 1 5 0 176.102 0.005 1.143 -0.231 0.447 C1 S1 #2 C2 #9 H22 1 15 1 5 0 60.256 0.681 1.143 -0.231 0.447 C1 S3 #4 C3 #10 H32 1 15 1 5 0 -61.457 0.667 1.143 -0.231 0.447 C1 S3 #4 C3 #10 H2 1 15 1 5 0 -177.100 0.003 1.143 -0.231 0.447 C2 S1 #2 C1 #8 H1 1 15 1 5 0 176.862 0.003 1.143 -0.231 0.447 C2 S2 #3 C3 #10 H32 1 15 1 5 0 58.348 0.705 1.143 -0.231 0.447 C2 S2 #3 C3 #10 H2 1 15 1 5 0 173.634 0.013 1.143 -0.231 0.447 C3 S2 #3 C2 #9 H21 1 15 1 5 0 -173.096 0.015 1.143 -0.231 0.447 C3 S2 #3 C2 #9 H22 1 15 1 5 0 -57.544 0.716 1.143 -0.231 0.447 C3 S3 #4 C1 #8 H1 1 15 1 5 0 -176.812 0.003 1.143 -0.231 0.447 TOTAL TORSION STRAIN ENERGY = 3.2203 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.380 5.822 26.750 -20.929 -27.499 0.298 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #3 P1 #1 4.312 -0.217 0.126 -0.343 -43.503 4.109 0.236 O1 #5 S1 #2 3.591 0.028 0.575 -0.547 22.025 4.075 0.120 O1 #5 S2 #3 3.995 -0.119 0.155 -0.274 26.437 4.075 0.120 O1 #5 S3 #4 3.547 0.072 0.664 -0.592 22.292 4.075 0.120 O2 #6 S1 #2 4.335 -0.101 0.049 -0.151 14.400 4.057 0.117 O2 #6 S3 #4 3.356 0.364 1.165 -0.800 18.541 4.057 0.117 O3 #7 S1 #2 3.366 0.340 1.124 -0.784 18.484 4.057 0.117 O3 #7 S3 #4 4.369 -0.099 0.045 -0.143 14.290 4.057 0.117 C1 #8 S2 #3 3.413 0.523 1.478 -0.956 -15.217 4.180 0.128 C2 #9 P1 #1 3.423 -0.006 0.550 -0.556 40.978 3.842 0.131 C2 #9 S3 #4 3.400 0.563 1.543 -0.980 -15.275 4.180 0.128 C2 #9 O1 #5 3.212 0.122 0.530 -0.408 -32.777 3.795 0.069 C2 #9 O3 #7 4.123 -0.054 0.021 -0.076 -20.176 3.771 0.068 C3 #10 P1 #1 3.437 -0.017 0.524 -0.541 40.818 3.842 0.131 C3 #10 S1 #2 3.401 0.560 1.537 -0.978 -15.270 4.180 0.128 C3 #10 O1 #5 3.184 0.154 0.587 -0.432 -33.066 3.795 0.069 C3 #10 O2 #6 4.167 -0.052 0.019 -0.071 -19.967 3.771 0.068 C4 #11 S3 #4 4.580 -0.102 0.039 -0.141 -9.238 4.180 0.128 C4 #11 O1 #5 2.980 0.556 1.218 -0.662 -16.109 3.795 0.069 C4 #11 O3 #7 3.172 0.142 0.560 -0.418 -11.929 3.771 0.068 C4 #11 C1 #8 4.043 -0.066 0.048 -0.114 7.838 3.938 0.068 C5 #12 S1 #2 3.819 -0.065 0.398 -0.462 -11.056 4.180 0.128 C5 #12 S3 #4 4.842 -0.079 0.019 -0.098 -8.743 4.180 0.128 C5 #12 O1 #5 3.898 -0.067 0.049 -0.116 -12.365 3.795 0.069 C5 #12 O2 #6 2.999 0.446 1.047 -0.601 -12.607 3.771 0.068 C5 #12 C1 #8 3.195 0.313 0.840 -0.527 9.886 3.938 0.068 C5 #12 C4 #11 3.762 -0.062 0.121 -0.183 6.830 3.938 0.068 H1 #13 S2 #3 4.362 -0.033 0.011 -0.045 0.000 3.929 0.044 H1 #13 O1 #5 3.668 -0.028 0.011 -0.039 0.000 3.368 0.034 H1 #13 O2 #6 2.817 0.061 0.268 -0.208 0.000 3.325 0.035 H1 #13 O3 #7 2.896 0.021 0.194 -0.174 0.000 3.325 0.035 H1 #13 C2 #9 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #13 C3 #10 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #13 C5 #12 2.820 0.235 0.508 -0.273 0.000 3.599 0.028 H21 #14 C1 #8 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028 H21 #14 C3 #10 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028 H22 #15 P1 #1 3.010 0.032 0.326 -0.294 0.000 3.449 0.061 H22 #15 S3 #4 3.736 -0.039 0.084 -0.124 0.000 3.929 0.044 H22 #15 O1 #5 2.419 0.913 1.498 -0.585 0.000 3.368 0.034 H22 #15 C1 #8 3.000 0.074 0.257 -0.183 0.000 3.599 0.028 H22 #15 C3 #10 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H32 #16 P1 #1 3.038 0.015 0.291 -0.277 0.000 3.449 0.061 H32 #16 S1 #2 3.752 -0.040 0.080 -0.120 0.000 3.929 0.044 H32 #16 O1 #5 2.393 1.031 1.657 -0.626 0.000 3.368 0.034 H32 #16 C1 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028 H32 #16 C2 #9 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H32 #16 H22 #15 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022 H41 #17 P1 #1 3.514 -0.060 0.048 -0.107 0.000 3.449 0.061 H42 #18 P1 #1 2.902 0.125 0.497 -0.372 0.000 3.449 0.061 H42 #18 O1 #5 2.763 0.128 0.377 -0.249 0.000 3.368 0.034 H43 #19 P1 #1 2.777 0.321 0.816 -0.495 0.000 3.449 0.061 H43 #19 O1 #5 3.107 -0.022 0.095 -0.117 0.000 3.368 0.034 H43 #19 O3 #7 2.814 0.062 0.271 -0.209 0.000 3.325 0.035 H43 #19 C5 #12 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H51 #20 P1 #1 3.524 -0.059 0.046 -0.105 0.000 3.449 0.061 H52 #21 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061 H52 #21 S1 #2 3.257 0.133 0.434 -0.301 0.000 3.929 0.044 H52 #21 O2 #6 3.647 -0.028 0.011 -0.039 0.000 3.325 0.035 H52 #21 C1 #8 2.992 0.078 0.265 -0.186 0.000 3.599 0.028 H52 #21 H1 #13 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H53 #22 P1 #1 2.790 0.295 0.775 -0.480 0.000 3.449 0.061 H53 #22 S1 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044 H53 #22 O2 #6 2.544 0.420 0.820 -0.401 0.000 3.325 0.035 H53 #22 C1 #8 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028 H53 #22 C4 #11 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H53 #22 H1 #13 2.755 -0.015 0.055 -0.070 0.000 2.970 0.022 H2 #23 C1 #8 3.751 -0.026 0.016 -0.043 0.000 3.599 0.028 H2 #23 C2 #9 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COXZEU ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28 H5 #13 28 H6 #14 28 H7 #15 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850 N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400 H5 #13 0.400 H6 #14 0.400 H7 #15 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -142.02636 Bond Stretching 0.62419 Angle Bending 5.60351 Out-of-Plane Bending -2.09294 Stretch-Bend 0.04807 Bond Torsion Rotatable Bonds 15.06579 Ring Bonds 0.00000 Total Torsion 15.06579 Nonbonded vdW Repulsion 13.56109 vdW Attraction -8.98770 Net vdW 4.57340 Electrostatic -165.84837 RMS gradient = 2.12E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #7 15 3 0 1.776 1.748 0.028 0.188 3.536 S1 #1 C3 #8 15 1 0 1.806 1.805 0.001 0.000 2.893 S2 #2 C2 #7 16 3 0 1.684 1.665 0.019 0.116 4.735 N1 #3 C1 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077 N1 #3 C2 #7 9 3 1 1.372 1.364 0.008 0.026 6.273 N2 #4 C1 #6 40 3 0 1.353 1.370 -0.017 0.131 6.110 N2 #4 H4 #12 40 28 0 1.015 1.018 -0.003 0.005 6.576 N2 #4 H6 #14 40 28 0 1.014 1.018 -0.004 0.006 6.576 N3 #5 C1 #6 40 3 0 1.353 1.370 -0.017 0.136 6.110 N3 #5 H5 #13 40 28 0 1.014 1.018 -0.004 0.008 6.576 N3 #5 H7 #15 40 28 0 1.016 1.018 -0.002 0.001 6.576 C3 #8 H1 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #8 H2 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #8 H3 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.6242 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 3 15 1 0 99.002 97.326 1.676 0.081 1.325 C1 N1 #3 C2 3 9 3 1 118.325 111.488 6.837 1.175 1.204 C1 N2 #4 H4 3 40 28 0 115.681 114.808 0.873 0.012 0.700 C1 N2 #4 H6 3 40 28 0 112.938 114.808 -1.870 0.054 0.700 H4 N2 #4 H6 28 40 28 0 110.658 109.160 1.498 0.027 0.560 C1 N3 #5 H5 3 40 28 0 112.357 114.808 -2.451 0.094 0.700 C1 N3 #5 H7 3 40 28 0 110.532 114.808 -4.276 0.289 0.700 H5 N3 #5 H7 28 40 28 0 110.104 109.160 0.944 0.011 0.560 N1 C1 #6 N2 9 3 40 0 130.425 128.078 2.347 0.100 0.844 N1 C1 #6 N3 9 3 40 0 119.908 128.078 -8.170 1.305 0.844 N2 C1 #6 N3 40 3 40 0 109.666 117.002 -7.336 1.421 1.146 S1 C2 #7 S2 15 3 16 0 119.048 124.329 -5.281 0.622 0.981 S1 C2 #7 N1 15 3 9 1 117.002 118.787 -1.785 0.074 1.042 S2 C2 #7 N1 16 3 9 1 123.938 127.665 -3.727 0.292 0.936 S1 C3 #8 H1 15 1 5 0 110.643 109.609 1.034 0.013 0.576 S1 C3 #8 H2 15 1 5 0 109.118 109.609 -0.491 0.003 0.576 S1 C3 #8 H3 15 1 5 0 110.844 109.609 1.235 0.019 0.576 H1 C3 #8 H2 5 1 5 0 108.445 108.836 -0.391 0.002 0.516 H1 C3 #8 H3 5 1 5 0 109.489 108.836 0.653 0.005 0.516 H2 C3 #8 H3 5 1 5 0 108.234 108.836 -0.602 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6035 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 3 15 1 0 99.002 1.676 0.028 0.035 0.300 C3 S1 #1 C2 1 15 3 0 99.002 1.676 0.001 0.001 0.300 C1 N1 #3 C2 3 9 3 1 118.325 6.837 -0.003 -0.015 0.300 C2 N1 #3 C1 3 9 3 1 118.325 6.837 0.008 0.039 0.300 C1 N2 #4 H4 3 40 28 0 115.681 0.873 -0.017 -0.008 0.228 H4 N2 #4 C1 28 40 3 0 115.681 0.873 -0.003 -0.001 0.104 C1 N2 #4 H6 3 40 28 0 112.938 -1.870 -0.017 0.018 0.228 H6 N2 #4 C1 28 40 3 0 112.938 -1.870 -0.004 0.002 0.104 H4 N2 #4 H6 28 40 28 0 110.658 1.498 -0.003 -0.001 0.094 H6 N2 #4 H4 28 40 28 0 110.658 1.498 -0.004 -0.001 0.094 C1 N3 #5 H5 3 40 28 0 112.357 -2.451 -0.017 0.024 0.228 H5 N3 #5 C1 28 40 3 0 112.357 -2.451 -0.004 0.003 0.104 C1 N3 #5 H7 3 40 28 0 110.532 -4.276 -0.017 0.042 0.228 H7 N3 #5 C1 28 40 3 0 110.532 -4.276 -0.002 0.002 0.104 H5 N3 #5 H7 28 40 28 0 110.104 0.944 -0.004 -0.001 0.094 H7 N3 #5 H5 28 40 28 0 110.104 0.944 -0.002 0.000 0.094 N1 C1 #6 N2 9 3 40 0 130.425 2.347 -0.003 -0.012 0.680 N2 C1 #6 N1 40 3 9 0 130.425 2.347 -0.017 -0.026 0.260 N1 C1 #6 N3 9 3 40 0 119.908 -8.170 -0.003 0.041 0.680 N3 C1 #6 N1 40 3 9 0 119.908 -8.170 -0.017 0.092 0.260 N2 C1 #6 N3 40 3 40 0 109.666 -7.336 -0.017 0.151 0.482 N3 C1 #6 N2 40 3 40 0 109.666 -7.336 -0.017 0.154 0.482 S1 C2 #7 S2 15 3 16 0 119.048 -5.281 0.028 -0.185 0.500 S2 C2 #7 S1 16 3 15 0 119.048 -5.281 0.019 -0.125 0.500 S1 C2 #7 N1 15 3 9 1 117.002 -1.785 0.028 -0.063 0.500 N1 C2 #7 S1 9 3 15 1 117.002 -1.785 0.008 -0.010 0.300 S2 C2 #7 N1 16 3 9 1 123.938 -3.727 0.019 -0.088 0.500 N1 C2 #7 S2 9 3 16 1 123.938 -3.727 0.008 -0.021 0.300 S1 C3 #8 H1 15 1 5 0 110.643 1.034 0.001 0.001 0.255 H1 C3 #8 S1 5 1 15 0 110.643 1.034 0.000 0.000 0.018 S1 C3 #8 H2 15 1 5 0 109.118 -0.491 0.001 0.000 0.255 H2 C3 #8 S1 5 1 15 0 109.118 -0.491 0.000 0.000 0.018 S1 C3 #8 H3 15 1 5 0 110.844 1.235 0.001 0.001 0.255 H3 C3 #8 S1 5 1 15 0 110.844 1.235 0.000 0.000 0.018 H1 C3 #8 H2 5 1 5 0 108.445 -0.391 0.000 0.000 0.115 H2 C3 #8 H1 5 1 5 0 108.445 -0.391 0.000 0.000 0.115 H1 C3 #8 H3 5 1 5 0 109.489 0.653 0.000 0.000 0.115 H3 C3 #8 H1 5 1 5 0 109.489 0.653 0.000 0.000 0.115 H2 C3 #8 H3 5 1 5 0 108.234 -0.602 0.000 0.000 0.115 H3 C3 #8 H2 5 1 5 0 108.234 -0.602 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0481 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 H4 H6 #14 3 40 28 28 -45.746 -0.321 -0.007 C1 N2 H6 H4 #12 3 40 28 28 44.502 -0.304 -0.007 H4 N2 H6 C1 #6 28 40 28 3 -43.619 -0.292 -0.007 C1 N3 H5 H7 #15 3 40 28 28 51.403 -0.405 -0.007 C1 N3 H7 H5 #13 3 40 28 28 -50.519 -0.392 -0.007 H5 N3 H7 C1 #6 28 40 28 3 50.327 -0.389 -0.007 N1 C1 N2 N3 #5 9 3 40 40 0.286 0.000 0.057 N1 C1 N3 N2 #4 9 3 40 40 -0.251 0.000 0.057 N2 C1 N3 N1 #3 40 3 40 9 0.231 0.000 0.057 S1 C2 S2 N1 #3 15 3 16 9 1.047 0.003 0.130 S1 C2 N1 S2 #2 15 3 9 16 -1.027 0.003 0.130 S2 C2 N1 S1 #1 16 3 9 15 1.103 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0929 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #7 N1 #3 C1 15 3 9 3 1 -82.750 1.771 0.000 1.800 0.000 S2 C2 #7 S1 #1 C3 16 3 15 1 0 134.005 0.736 0.000 1.423 0.000 S2 C2 #7 N1 #3 C1 16 3 9 3 1 98.487 1.761 0.000 1.800 0.000 N1 C1 #6 N2 #4 H4 9 3 40 28 0 15.269 1.419 1.496 4.369 -0.417 N1 C1 #6 N2 #4 H6 9 3 40 28 0 144.214 1.364 1.496 4.369 -0.417 N1 C1 #6 N3 #5 H5 9 3 40 28 0 134.250 2.106 1.496 4.369 -0.417 N1 C1 #6 N3 #5 H7 9 3 40 28 0 10.821 1.252 1.496 4.369 -0.417 N1 C2 #7 S1 #1 C3 9 3 15 1 2 -44.820 0.707 0.000 1.423 0.000 N2 C1 #6 N1 #3 C2 40 3 9 3 0 1.126 0.006 0.000 16.000 0.000 N2 C1 #6 N3 #5 H5 40 3 40 28 0 -45.483 1.860 0.178 3.149 0.778 N2 C1 #6 N3 #5 H7 40 3 40 28 0 -168.913 0.182 0.178 3.149 0.778 N3 C1 #6 N1 #3 C2 40 3 9 3 0 -178.544 0.010 0.000 16.000 0.000 N3 C1 #6 N2 #4 H4 40 3 40 28 0 -165.034 0.326 0.178 3.149 0.778 N3 C1 #6 N2 #4 H6 40 3 40 28 0 -36.090 1.521 0.178 3.149 0.778 C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.491 0.012 0.000 0.000 0.400 C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.728 0.014 0.000 0.000 0.400 C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.172 0.018 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = 15.0658 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -146.209 4.573 13.561 -8.988 -165.848 15.066 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 3.535 0.208 0.960 -0.752 29.208 4.162 0.130 N2 #4 S2 #2 3.826 0.040 0.595 -0.554 27.670 4.358 0.119 N3 #5 S1 #1 4.544 -0.105 0.042 -0.146 22.797 4.162 0.130 N3 #5 S2 #2 4.689 -0.101 0.046 -0.147 22.631 4.358 0.119 C1 #6 S1 #1 3.333 0.873 2.029 -1.156 -15.020 4.198 0.129 C1 #6 S2 #2 3.499 0.752 1.794 -1.042 -14.667 4.387 0.120 C2 #7 N2 #4 2.821 1.907 3.111 -1.204 -53.977 3.938 0.070 C2 #7 N3 #5 3.534 -0.014 0.269 -0.282 -43.240 3.938 0.070 C3 #8 S2 #2 4.156 -0.104 0.225 -0.329 -5.176 4.372 0.118 C3 #8 N1 #3 2.962 0.810 1.591 -0.780 -12.572 3.867 0.069 C3 #8 N2 #4 4.384 -0.050 0.016 -0.066 -14.643 3.914 0.070 C3 #8 C1 #6 3.742 -0.058 0.139 -0.196 11.076 3.961 0.068 H1 #9 S2 #2 4.035 -0.037 0.056 -0.093 0.000 4.159 0.038 H1 #9 N1 #3 3.059 0.012 0.159 -0.147 0.000 3.489 0.031 H1 #9 C2 #7 2.844 0.233 0.502 -0.269 0.000 3.633 0.027 H2 #10 C2 #7 3.702 -0.027 0.022 -0.049 0.000 3.633 0.027 H3 #11 S2 #2 4.599 -0.029 0.010 -0.039 0.000 4.159 0.038 H3 #11 N1 #3 2.732 0.263 0.568 -0.305 0.000 3.489 0.031 H3 #11 N3 #5 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030 H3 #11 C1 #6 3.255 -0.004 0.108 -0.112 0.000 3.633 0.027 H3 #11 C2 #7 2.984 0.100 0.297 -0.197 0.000 3.633 0.027 H4 #12 S1 #1 2.936 -0.027 0.016 -0.043 -16.505 2.793 0.030 H4 #12 N1 #3 2.640 -0.017 0.012 -0.029 -24.477 2.561 0.018 H4 #12 C2 #7 2.550 0.336 0.684 -0.348 37.400 3.299 0.033 H5 #13 N2 #4 2.375 -0.009 0.054 -0.063 -34.922 2.602 0.017 H6 #14 N3 #5 2.330 -0.003 0.068 -0.071 -35.583 2.602 0.017 H6 #14 H5 #13 2.375 -0.009 0.071 -0.081 21.908 2.614 0.022 H7 #15 N1 #3 2.365 -0.011 0.048 -0.059 -27.272 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COYMOS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22 C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28 H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5 H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800 N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031 C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370 H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100 H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000 H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.84235 Bond Stretching 2.84172 Angle Bending 7.63193 Out-of-Plane Bending -2.26719 Stretch-Bend 0.17000 Bond Torsion Rotatable Bonds 13.23990 Ring Bonds 4.22475 Total Torsion 17.46465 Nonbonded vdW Repulsion 49.29864 vdW Attraction -27.34274 Net vdW 21.95590 Electrostatic -44.95466 RMS gradient = 1.54E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.013 12.950 O2 #2 C2 #7 7 3 0 1.224 1.222 0.002 0.003 12.950 N1 #3 C1 #6 10 3 0 1.369 1.369 0.000 0.000 5.829 N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.007 6.663 N1 #3 H21 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663 N2 #4 C2 #7 10 3 0 1.370 1.369 0.001 0.000 5.829 N2 #4 H12 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663 N2 #4 H22 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663 N3 #5 C3 #8 40 22 0 1.457 1.459 -0.002 0.001 4.188 N3 #5 C4 #9 40 22 0 1.507 1.459 0.048 0.634 4.188 N3 #5 C5 #10 40 37 0 1.418 1.398 0.020 0.173 6.168 C1 #6 C4 #9 3 22 0 1.493 1.465 0.028 0.245 4.593 C2 #7 C4 #9 3 22 0 1.497 1.465 0.032 0.321 4.593 C3 #8 C4 #9 22 22 0 1.514 1.499 0.015 0.061 3.969 C3 #8 H13 #20 22 5 0 1.083 1.082 0.001 0.000 5.191 C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.002 5.191 C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.372 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573 C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.208 5.573 C6 #11 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.107 5.573 C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.124 5.573 C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #14 C10 #15 37 37 0 1.400 1.374 0.026 0.251 5.573 C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.005 5.306 C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.8417 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H11 3 10 28 0 116.729 120.277 -3.548 0.163 0.575 C1 N1 #3 H21 3 10 28 0 120.795 120.277 0.518 0.003 0.575 H11 N1 #3 H21 28 10 28 0 118.083 115.630 2.453 0.056 0.435 C2 N2 #4 H12 3 10 28 0 118.201 120.277 -2.076 0.055 0.575 C2 N2 #4 H22 3 10 28 0 116.670 120.277 -3.607 0.168 0.575 H12 N2 #4 H22 28 10 28 0 118.584 115.630 2.954 0.081 0.435 C3 N3 #5 C4 22 40 22 3 61.388 57.777 3.611 0.057 0.204 C3 N3 #5 C5 22 40 37 0 120.962 114.220 6.742 1.012 1.066 C4 N3 #5 C5 22 40 37 0 121.616 114.220 7.396 1.212 1.066 O1 C1 #6 N1 7 3 10 0 121.644 127.152 -5.508 0.627 0.907 O1 C1 #6 C4 7 3 22 0 122.036 121.851 0.185 0.001 1.093 N1 C1 #6 C4 10 3 22 0 116.287 113.651 2.636 0.161 1.076 O2 C2 #7 N2 7 3 10 0 121.808 127.152 -5.344 0.589 0.907 O2 C2 #7 C4 7 3 22 0 122.301 121.851 0.450 0.005 1.093 N2 C2 #7 C4 10 3 22 0 115.875 113.651 2.224 0.115 1.076 N3 C3 #8 C4 40 22 22 3 60.921 61.163 -0.242 0.000 0.178 N3 C3 #8 H13 40 22 5 0 113.350 112.855 0.495 0.003 0.653 N3 C3 #8 H23 40 22 5 0 118.364 112.855 5.509 0.418 0.653 C4 C3 #8 H13 22 22 5 0 118.553 117.875 0.678 0.006 0.583 C4 C3 #8 H23 22 22 5 0 119.488 117.875 1.613 0.033 0.583 H13 C3 #8 H23 5 22 5 0 115.100 114.938 0.162 0.000 0.242 N3 C4 #9 C1 40 22 3 0 119.442 114.288 5.154 0.580 1.033 N3 C4 #9 C2 40 22 3 0 114.325 114.288 0.037 0.000 1.033 N3 C4 #9 C3 40 22 22 3 57.691 61.163 -3.472 0.048 0.178 C1 C4 #9 C2 3 22 3 0 117.445 122.977 -5.532 0.571 0.819 C1 C4 #9 C3 3 22 22 0 118.210 119.252 -1.042 0.021 0.861 C2 C4 #9 C3 3 22 22 0 116.203 119.252 -3.049 0.179 0.861 N3 C5 #10 C6 40 37 37 0 116.264 121.633 -5.369 0.685 1.045 N3 C5 #10 C10 40 37 37 0 126.060 121.633 4.427 0.435 1.045 C6 C5 #10 C10 37 37 37 0 117.671 119.977 -2.306 0.079 0.669 C5 C6 #11 C7 37 37 37 0 121.484 119.977 1.507 0.033 0.669 C5 C6 #11 H6 37 37 5 0 119.645 120.571 -0.926 0.011 0.563 C7 C6 #11 H6 37 37 5 0 118.870 120.571 -1.701 0.036 0.563 C6 C7 #12 C8 37 37 37 0 119.865 119.977 -0.112 0.000 0.669 C6 C7 #12 H7 37 37 5 0 120.027 120.571 -0.544 0.004 0.563 C8 C7 #12 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563 C7 C8 #13 C9 37 37 37 0 119.671 119.977 -0.306 0.001 0.669 C7 C8 #13 H8 37 37 5 0 120.211 120.571 -0.360 0.002 0.563 C9 C8 #13 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C8 C9 #14 C10 37 37 37 0 120.302 119.977 0.325 0.002 0.669 C8 C9 #14 H9 37 37 5 0 119.992 120.571 -0.579 0.004 0.563 C10 C9 #14 H9 37 37 5 0 119.706 120.571 -0.865 0.009 0.563 C5 C10 #15 C9 37 37 37 0 121.001 119.977 1.024 0.015 0.669 C5 C10 #15 H10 37 37 5 0 121.656 120.571 1.085 0.014 0.563 C9 C10 #15 H10 37 37 5 0 117.342 120.571 -3.229 0.132 0.563 TOTAL ANGLE STRAIN ENERGY = 7.6319 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 H11 3 10 28 0 116.729 -3.548 0.000 0.000 0.137 H11 N1 #3 C1 28 10 3 0 116.729 -3.548 -0.004 0.002 0.066 C1 N1 #3 H21 3 10 28 0 120.795 0.518 0.000 0.000 0.137 H21 N1 #3 C1 28 10 3 0 120.795 0.518 -0.004 0.000 0.066 H11 N1 #3 H21 28 10 28 0 118.083 2.453 -0.004 -0.002 0.081 H21 N1 #3 H11 28 10 28 0 118.083 2.453 -0.004 -0.002 0.081 C2 N2 #4 H12 3 10 28 0 118.201 -2.076 0.001 -0.001 0.137 H12 N2 #4 C2 28 10 3 0 118.201 -2.076 -0.002 0.001 0.066 C2 N2 #4 H22 3 10 28 0 116.670 -3.607 0.001 -0.001 0.137 H22 N2 #4 C2 28 10 3 0 116.670 -3.607 -0.004 0.002 0.066 H12 N2 #4 H22 28 10 28 0 118.584 2.954 -0.002 -0.001 0.081 H22 N2 #4 H12 28 10 28 0 118.584 2.954 -0.004 -0.002 0.081 C3 N3 #5 C4 22 40 22 5 61.388 3.611 -0.002 -0.004 0.300 C4 N3 #5 C3 22 40 22 5 61.388 3.611 0.048 0.131 0.300 C3 N3 #5 C5 22 40 37 0 120.962 6.742 -0.002 -0.008 0.300 C5 N3 #5 C3 37 40 22 0 120.962 6.742 0.020 0.102 0.300 C4 N3 #5 C5 22 40 37 0 121.616 7.396 0.048 0.268 0.300 C5 N3 #5 C4 37 40 22 0 121.616 7.396 0.020 0.112 0.300 O1 C1 #6 N1 7 3 10 0 121.644 -5.508 0.004 -0.040 0.771 N1 C1 #6 O1 10 3 7 0 121.644 -5.508 0.000 0.002 0.353 O1 C1 #6 C4 7 3 22 0 122.036 0.185 0.004 0.001 0.300 C4 C1 #6 O1 22 3 7 0 122.036 0.185 0.028 0.004 0.300 N1 C1 #6 C4 10 3 22 0 116.287 2.636 0.000 -0.001 0.300 C4 C1 #6 N1 22 3 10 0 116.287 2.636 0.028 0.056 0.300 O2 C2 #7 N2 7 3 10 0 121.808 -5.344 0.002 -0.018 0.771 N2 C2 #7 O2 10 3 7 0 121.808 -5.344 0.001 -0.004 0.353 O2 C2 #7 C4 7 3 22 0 122.301 0.450 0.002 0.001 0.300 C4 C2 #7 O2 22 3 7 0 122.301 0.450 0.032 0.011 0.300 N2 C2 #7 C4 10 3 22 0 115.875 2.224 0.001 0.001 0.300 C4 C2 #7 N2 22 3 10 0 115.875 2.224 0.032 0.054 0.300 N3 C3 #8 C4 40 22 22 5 60.921 -0.242 -0.002 0.000 0.300 C4 C3 #8 N3 22 22 40 5 60.921 -0.242 0.015 -0.003 0.300 N3 C3 #8 H13 40 22 5 0 113.350 0.495 -0.002 -0.001 0.300 H13 C3 #8 N3 5 22 40 0 113.350 0.495 0.001 0.000 0.100 N3 C3 #8 H23 40 22 5 0 118.364 5.509 -0.002 -0.006 0.300 H23 C3 #8 N3 5 22 40 0 118.364 5.509 -0.002 -0.003 0.100 C4 C3 #8 H13 22 22 5 0 118.553 0.678 0.015 0.003 0.108 H13 C3 #8 C4 5 22 22 0 118.553 0.678 0.001 0.000 0.181 C4 C3 #8 H23 22 22 5 0 119.488 1.613 0.015 0.007 0.108 H23 C3 #8 C4 5 22 22 0 119.488 1.613 -0.002 -0.002 0.181 H13 C3 #8 H23 5 22 5 0 115.100 0.162 0.001 0.000 0.254 H23 C3 #8 H13 5 22 5 0 115.100 0.162 -0.002 0.000 0.254 N3 C4 #9 C1 40 22 3 0 119.442 5.154 0.048 0.187 0.300 C1 C4 #9 N3 3 22 40 0 119.442 5.154 0.028 0.109 0.300 N3 C4 #9 C2 40 22 3 0 114.325 0.037 0.048 0.001 0.300 C2 C4 #9 N3 3 22 40 0 114.325 0.037 0.032 0.001 0.300 N3 C4 #9 C3 40 22 22 5 57.691 -3.472 0.048 -0.126 0.300 C3 C4 #9 N3 22 22 40 5 57.691 -3.472 0.015 -0.039 0.300 C1 C4 #9 C2 3 22 3 0 117.445 -5.532 0.028 -0.117 0.300 C2 C4 #9 C1 3 22 3 0 117.445 -5.532 0.032 -0.134 0.300 C1 C4 #9 C3 3 22 22 0 118.210 -1.042 0.028 -0.022 0.300 C3 C4 #9 C1 22 22 3 0 118.210 -1.042 0.015 -0.012 0.300 C2 C4 #9 C3 3 22 22 0 116.203 -3.049 0.032 -0.074 0.300 C3 C4 #9 C2 22 22 3 0 116.203 -3.049 0.015 -0.034 0.300 N3 C5 #10 C6 40 37 37 0 116.264 -5.369 0.020 -0.245 0.901 C6 C5 #10 N3 37 37 40 0 116.264 -5.369 0.031 -0.182 0.429 N3 C5 #10 C10 40 37 37 0 126.060 4.427 0.020 0.202 0.901 C10 C5 #10 N3 37 37 40 0 126.060 4.427 0.027 0.131 0.429 C6 C5 #10 C10 37 37 37 0 117.671 -2.306 0.031 0.075 -0.411 C10 C5 #10 C6 37 37 37 0 117.671 -2.306 0.027 0.065 -0.411 C5 C6 #11 C7 37 37 37 0 121.484 1.507 0.031 -0.049 -0.411 C7 C6 #11 C5 37 37 37 0 121.484 1.507 0.023 -0.036 -0.411 C5 C6 #11 H6 37 37 5 0 119.645 -0.926 0.031 -0.018 0.250 H6 C6 #11 C5 5 37 37 0 119.645 -0.926 0.004 -0.002 0.279 C7 C6 #11 H6 37 37 5 0 118.870 -1.701 0.023 -0.025 0.250 H6 C6 #11 C7 5 37 37 0 118.870 -1.701 0.004 -0.004 0.279 C6 C7 #12 C8 37 37 37 0 119.865 -0.112 0.023 0.003 -0.411 C8 C7 #12 C6 37 37 37 0 119.865 -0.112 0.017 0.002 -0.411 C6 C7 #12 H7 37 37 5 0 120.027 -0.544 0.023 -0.008 0.250 H7 C7 #12 C6 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279 C8 C7 #12 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250 H7 C7 #12 C8 5 37 37 0 120.107 -0.464 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 119.671 -0.306 0.017 0.005 -0.411 C9 C8 #13 C7 37 37 37 0 119.671 -0.306 0.018 0.006 -0.411 C7 C8 #13 H8 37 37 5 0 120.211 -0.360 0.017 -0.004 0.250 H8 C8 #13 C7 5 37 37 0 120.211 -0.360 0.003 -0.001 0.279 C9 C8 #13 H8 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250 H8 C8 #13 C9 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.302 0.325 0.018 -0.006 -0.411 C10 C9 #14 C8 37 37 37 0 120.302 0.325 0.026 -0.009 -0.411 C8 C9 #14 H9 37 37 5 0 119.992 -0.579 0.018 -0.006 0.250 H9 C9 #14 C8 5 37 37 0 119.992 -0.579 0.003 -0.001 0.279 C10 C9 #14 H9 37 37 5 0 119.706 -0.865 0.026 -0.014 0.250 H9 C9 #14 C10 5 37 37 0 119.706 -0.865 0.003 -0.002 0.279 C5 C10 #15 C9 37 37 37 0 121.001 1.024 0.027 -0.029 -0.411 C9 C10 #15 C5 37 37 37 0 121.001 1.024 0.026 -0.027 -0.411 C5 C10 #15 H10 37 37 5 0 121.656 1.085 0.027 0.019 0.250 H10 C10 #15 C5 5 37 37 0 121.656 1.085 0.003 0.002 0.279 C9 C10 #15 H10 37 37 5 0 117.342 -3.229 0.026 -0.052 0.250 H10 C10 #15 C9 5 37 37 0 117.342 -3.229 0.003 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1700 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H11 H21 #17 3 10 28 28 20.432 -0.174 -0.019 C1 N1 H21 H11 #16 3 10 28 28 -21.283 -0.189 -0.019 H11 N1 H21 C1 #6 28 10 28 3 20.696 -0.178 -0.019 C2 N2 H12 H22 #19 3 10 28 28 25.441 -0.270 -0.019 C2 N2 H22 H12 #18 3 10 28 28 -25.066 -0.262 -0.019 H12 N2 H22 C2 #7 28 10 28 3 25.540 -0.272 -0.019 C3 N3 C4 C5 #10 22 40 22 37 52.841 -0.306 -0.005 C3 N3 C5 C4 #9 22 40 37 22 -54.676 -0.328 -0.005 C4 N3 C5 C3 #8 22 40 37 22 55.242 -0.335 -0.005 O1 C1 N1 C4 #9 7 3 10 22 1.858 0.010 0.130 O1 C1 C4 N1 #3 7 3 22 10 -1.866 0.010 0.130 N1 C1 C4 O1 #1 10 3 22 7 1.764 0.009 0.130 O2 C2 N2 C4 #9 7 3 10 22 -1.312 0.005 0.130 O2 C2 C4 N2 #4 7 3 22 10 1.319 0.005 0.130 N2 C2 C4 O2 #2 10 3 22 7 -1.239 0.004 0.130 N3 C5 C6 C10 #15 40 37 37 37 -0.709 0.001 0.046 N3 C5 C10 C6 #11 40 37 37 37 0.786 0.001 0.046 C6 C5 C10 N3 #5 37 37 37 40 -0.718 0.001 0.046 C5 C6 C7 H6 #22 37 37 37 5 0.304 0.000 0.015 C5 C6 H6 C7 #12 37 37 5 37 -0.298 0.000 0.015 C7 C6 H6 C5 #10 37 37 5 37 0.296 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.331 0.000 0.015 C6 C7 H7 C8 #13 37 37 5 37 -0.331 0.000 0.015 C8 C7 H7 C6 #11 37 37 5 37 0.331 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 0.384 0.000 0.015 C7 C8 H8 C9 #14 37 37 5 37 -0.386 0.000 0.015 C9 C8 H8 C7 #12 37 37 5 37 0.385 0.000 0.015 C8 C9 C10 H9 #25 37 37 37 5 0.172 0.000 0.015 C8 C9 H9 C10 #15 37 37 5 37 -0.171 0.000 0.015 C10 C9 H9 C8 #13 37 37 5 37 0.171 0.000 0.015 C5 C10 C9 H10 #26 37 37 37 5 0.313 0.000 0.015 C5 C10 H10 C9 #14 37 37 5 37 -0.315 0.000 0.015 C9 C10 H10 C5 #10 37 37 5 37 0.302 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2672 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #6 N1 #3 H11 7 3 10 28 0 -7.483 1.076 1.435 4.975 -0.454 O1 C1 #6 N1 #3 H21 7 3 10 28 0 -163.504 0.351 1.435 4.975 -0.454 O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.835 0.714 0.000 0.400 0.400 O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.462 0.726 0.000 0.400 0.400 O1 C1 #6 C4 #9 C3 7 3 22 22 0 38.019 0.270 0.000 0.400 0.400 O2 C2 #7 N2 #4 H12 7 3 10 28 0 161.571 0.436 1.435 4.975 -0.454 O2 C2 #7 N2 #4 H22 7 3 10 28 0 10.304 1.161 1.435 4.975 -0.454 O2 C2 #7 C4 #9 N3 7 3 22 40 0 -150.317 0.295 0.000 0.400 0.400 O2 C2 #7 C4 #9 C1 7 3 22 3 0 62.266 0.315 0.000 0.400 0.400 O2 C2 #7 C4 #9 C3 7 3 22 22 0 -85.865 0.555 0.000 0.400 0.400 N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.084 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C2 10 3 22 3 0 72.619 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C3 10 3 22 22 0 -139.899 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 N3 10 3 22 40 0 28.217 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C1 10 3 22 3 0 -119.200 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C3 10 3 22 22 0 92.669 0.000 0.000 0.000 0.000 N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.708 0.216 0.000 0.000 0.236 N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.413 0.194 0.000 0.000 0.236 N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.339 0.189 0.000 0.000 0.236 N3 C4 #9 C3 #8 H23 40 22 22 5 0 -108.060 0.214 0.000 0.000 0.236 N3 C5 #10 C6 #11 C7 40 37 37 37 0 -179.908 0.000 0.000 7.000 0.000 N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.442 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 C9 40 37 37 37 0 179.924 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.291 0.000 0.000 7.000 0.000 C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.577 0.262 0.000 0.000 0.297 C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.056 0.294 0.000 0.000 0.297 C1 C4 #9 C3 #8 H13 3 22 22 5 0 -148.953 0.124 0.000 0.000 0.236 C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.649 0.236 0.000 0.000 0.236 C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.707 0.262 0.000 0.000 0.297 C2 C4 #9 N3 #5 C5 3 22 40 37 0 -142.661 0.204 0.000 0.000 0.297 C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.074 0.236 0.000 0.000 0.236 C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.527 0.127 0.000 0.000 0.236 C3 N3 #5 C5 #10 C6 22 40 37 37 0 -158.545 0.535 0.000 4.000 0.000 C3 N3 #5 C5 #10 C10 22 40 37 37 0 20.578 0.494 0.000 4.000 0.000 C3 C4 #9 N3 #5 C5 22 22 40 37 0 110.632 0.279 0.000 0.000 0.297 C4 N3 #5 C3 #8 H13 22 40 22 5 0 -110.832 0.280 0.000 0.000 0.297 C4 N3 #5 C3 #8 H23 22 40 22 5 0 109.867 0.277 0.000 0.000 0.297 C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.101 2.477 0.000 4.000 0.000 C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.775 2.536 0.000 4.000 0.000 C4 C1 #6 N1 #3 H11 22 3 10 28 0 170.445 0.165 0.000 6.000 0.000 C4 C1 #6 N1 #3 H21 22 3 10 28 0 14.424 0.372 0.000 6.000 0.000 C4 C2 #7 N2 #4 H12 22 3 10 28 0 -16.971 0.511 0.000 6.000 0.000 C4 C2 #7 N2 #4 H22 22 3 10 28 0 -168.237 0.249 0.000 6.000 0.000 C4 C3 #8 N3 #5 C5 22 22 40 37 0 -111.660 0.283 0.000 0.000 0.297 C5 N3 #5 C3 #8 H13 37 40 22 5 0 137.508 0.239 0.000 0.000 0.297 C5 N3 #5 C3 #8 H23 37 40 22 5 0 -1.793 0.296 0.000 0.000 0.297 C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.293 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.912 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.445 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.753 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.964 0.002 0.000 7.000 0.000 C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.404 0.001 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.258 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.814 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.892 0.002 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.184 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.618 0.000 0.000 7.000 0.000 C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.359 0.001 0.000 7.000 0.000 C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.907 0.000 0.000 7.000 0.000 C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.360 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.758 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.740 0.000 0.000 7.000 0.000 H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.259 0.000 0.000 7.000 0.000 H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.196 0.000 0.000 7.000 0.000 H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000 H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.105 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.4647 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.759 21.956 49.299 -27.343 -44.955 13.240 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.670 -0.070 0.040 -0.110 29.001 3.493 0.076 N1 #3 O2 #2 3.816 -0.068 0.050 -0.118 39.170 3.717 0.070 N2 #4 N1 #3 3.799 -0.071 0.097 -0.168 55.212 3.890 0.072 N3 #5 O1 #1 3.438 -0.046 0.186 -0.233 17.828 3.717 0.070 N3 #5 O2 #2 3.620 -0.068 0.098 -0.166 16.941 3.717 0.070 N3 #5 N1 #3 3.218 0.225 0.719 -0.495 26.703 3.890 0.072 N3 #5 N2 #4 2.792 1.927 3.157 -1.230 30.703 3.890 0.072 C1 #6 O2 #2 3.100 0.240 0.713 -0.473 -28.391 3.776 0.066 C1 #6 N2 #4 3.552 -0.020 0.253 -0.273 -34.853 3.938 0.070 C2 #7 O1 #1 3.434 -0.029 0.215 -0.244 -25.670 3.776 0.066 C2 #7 N1 #3 3.174 0.363 0.928 -0.565 -38.930 3.938 0.070 C3 #8 O1 #1 2.975 0.504 1.121 -0.617 1.455 3.776 0.066 C3 #8 O2 #2 3.265 0.055 0.393 -0.338 1.327 3.776 0.066 C3 #8 N1 #3 3.703 -0.057 0.151 -0.208 1.646 3.938 0.070 C3 #8 N2 #4 3.340 0.116 0.523 -0.407 1.822 3.938 0.070 C5 #10 O1 #1 3.738 -0.055 0.110 -0.165 -4.997 3.916 0.061 C5 #10 N1 #3 3.264 0.363 0.918 -0.556 -8.017 4.055 0.068 C5 #10 N2 #4 3.941 -0.066 0.098 -0.164 -6.656 4.055 0.068 C5 #10 C1 #6 2.987 1.478 2.508 -1.030 5.166 4.095 0.067 C5 #10 C2 #7 3.763 -0.039 0.193 -0.232 4.115 4.095 0.067 C6 #11 N1 #3 4.031 -0.068 0.073 -0.141 9.765 4.055 0.068 C6 #11 N2 #4 4.315 -0.060 0.030 -0.090 9.130 4.055 0.068 C6 #11 C1 #6 4.118 -0.067 0.062 -0.129 -7.529 4.095 0.067 C6 #11 C2 #7 4.552 -0.050 0.017 -0.067 -6.819 4.095 0.067 C6 #11 C3 #8 3.724 -0.029 0.220 -0.249 0.307 4.095 0.067 C6 #11 C4 #9 3.639 0.001 0.290 -0.289 -1.712 4.095 0.067 C7 #12 N3 #5 3.701 -0.033 0.213 -0.246 4.362 4.055 0.068 C8 #13 N3 #5 4.238 -0.063 0.038 -0.102 5.088 4.055 0.068 C8 #13 C5 #10 2.824 3.579 5.314 -1.735 -1.300 4.193 0.068 C9 #14 N1 #3 4.266 -0.062 0.035 -0.097 9.232 4.055 0.068 C9 #14 N3 #5 3.775 -0.049 0.167 -0.217 4.278 4.055 0.068 C9 #14 C1 #6 4.261 -0.063 0.040 -0.103 -7.279 4.095 0.067 C9 #14 C3 #8 4.412 -0.057 0.025 -0.082 0.346 4.095 0.067 C9 #14 C4 #9 4.549 -0.050 0.017 -0.067 -1.830 4.095 0.067 C9 #14 C6 #11 2.775 4.234 6.169 -1.935 1.983 4.193 0.068 C10 #15 O1 #1 3.446 0.017 0.296 -0.280 8.121 3.916 0.061 C10 #15 N1 #3 3.423 0.129 0.537 -0.408 11.473 4.055 0.068 C10 #15 C1 #6 3.103 0.908 1.715 -0.807 -9.952 4.095 0.067 C10 #15 C2 #7 4.650 -0.045 0.013 -0.058 -6.677 4.095 0.067 C10 #15 C3 #8 3.025 1.265 2.215 -0.950 0.377 4.095 0.067 C10 #15 C4 #9 3.220 0.528 1.164 -0.636 -1.930 4.095 0.067 C10 #15 C7 #12 2.786 4.076 5.963 -1.887 1.976 4.193 0.068 H11 #16 O1 #1 2.474 -0.019 0.016 -0.035 -20.813 2.443 0.019 H11 #16 C4 #9 3.341 -0.032 0.028 -0.060 4.592 3.299 0.033 H21 #17 C2 #7 3.179 -0.031 0.052 -0.083 23.969 3.299 0.033 H21 #17 C4 #9 2.605 0.242 0.546 -0.303 5.867 3.299 0.033 H21 #17 C5 #10 3.007 0.005 0.146 -0.140 4.020 3.403 0.031 H21 #17 C6 #11 3.450 -0.031 0.026 -0.057 -5.266 3.403 0.031 H21 #17 C10 #15 3.471 -0.031 0.024 -0.055 -5.234 3.403 0.031 H12 #18 N3 #5 2.342 -0.004 0.064 -0.069 -22.503 2.602 0.017 H12 #18 C3 #8 3.235 -0.032 0.042 -0.074 -1.159 3.299 0.033 H12 #18 C4 #9 2.563 0.311 0.647 -0.336 5.959 3.299 0.033 H12 #18 C5 #10 3.348 -0.031 0.039 -0.070 3.616 3.403 0.031 H12 #18 C6 #11 3.500 -0.030 0.022 -0.052 -5.192 3.403 0.031 H22 #19 O2 #2 2.479 -0.019 0.016 -0.035 -20.773 2.443 0.019 H22 #19 C4 #9 3.339 -0.032 0.028 -0.061 4.595 3.299 0.033 H13 #20 O2 #2 3.259 -0.036 0.039 -0.075 -5.721 3.280 0.036 H13 #20 N2 #4 3.367 -0.025 0.061 -0.086 -7.775 3.563 0.030 H13 #20 C1 #6 3.503 -0.026 0.044 -0.070 4.416 3.633 0.027 H13 #20 C2 #7 2.721 0.436 0.793 -0.357 5.663 3.633 0.027 H13 #20 C5 #10 3.331 0.008 0.123 -0.115 0.737 3.793 0.025 H13 #20 C10 #15 3.992 -0.022 0.013 -0.035 -1.232 3.793 0.025 H23 #21 O1 #1 2.769 0.069 0.286 -0.217 -6.713 3.280 0.036 H23 #21 C1 #6 2.777 0.331 0.644 -0.313 5.551 3.633 0.027 H23 #21 C2 #7 3.488 -0.026 0.046 -0.072 4.435 3.633 0.027 H23 #21 C5 #10 2.713 0.683 1.111 -0.428 0.901 3.793 0.025 H23 #21 C6 #11 4.060 -0.021 0.010 -0.031 -1.212 3.793 0.025 H23 #21 C9 #14 4.043 -0.022 0.011 -0.032 -1.217 3.793 0.025 H23 #21 C10 #15 2.711 0.689 1.119 -0.430 -1.804 3.793 0.025 H6 #22 N2 #4 3.858 -0.025 0.011 -0.035 -10.197 3.563 0.030 H6 #22 N3 #5 2.592 0.680 1.146 -0.466 -6.194 3.563 0.030 H6 #22 C4 #9 3.832 -0.025 0.014 -0.039 2.168 3.633 0.027 H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #22 C9 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025 H6 #22 C10 #15 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.200 2.792 0.021 H7 #23 C5 #10 3.425 -0.008 0.088 -0.095 1.075 3.793 0.025 H7 #23 C9 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H7 #23 C10 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #23 H6 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H8 #24 C5 #10 3.911 -0.024 0.017 -0.040 1.258 3.793 0.025 H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #24 C10 #15 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.213 2.970 0.022 H9 #25 C5 #10 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H9 #25 C6 #11 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025 H9 #25 C7 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #26 O1 #1 2.770 0.068 0.285 -0.217 -10.067 3.280 0.036 H10 #26 N1 #3 3.437 -0.028 0.047 -0.075 -11.428 3.563 0.030 H10 #26 N3 #5 2.815 0.218 0.492 -0.274 -5.711 3.563 0.030 H10 #26 C1 #6 2.805 0.287 0.580 -0.294 10.992 3.633 0.027 H10 #26 C3 #8 2.792 0.306 0.609 -0.302 -0.543 3.633 0.027 H10 #26 C4 #9 3.124 0.029 0.176 -0.147 2.652 3.633 0.027 H10 #26 C6 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #26 C7 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #26 C8 #13 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H10 #26 H23 #21 2.164 0.484 0.818 -0.335 2.250 2.970 0.022 H10 #26 H9 #25 2.438 0.079 0.235 -0.156 2.253 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COYNAF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 11 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3 H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544 H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.55952 Bond Stretching 1.38551 Angle Bending 16.60463 Out-of-Plane Bending 0.04938 Stretch-Bend 0.19490 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.09538 Total Torsion 0.09538 Nonbonded vdW Repulsion 30.67731 vdW Attraction -15.63534 Net vdW 15.04197 Electrostatic 45.18774 RMS gradient = 1.91E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N2 #1 N1 #2 8 10 0 1.401 1.378 0.023 0.147 3.909 N2 #1 H5 #13 8 23 0 1.023 1.019 0.004 0.006 6.490 N2 #1 H6 #14 8 23 0 1.023 1.019 0.004 0.006 6.490 N1 #2 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829 N1 #2 C8 #12 10 3 0 1.376 1.369 0.007 0.020 5.829 O1 #3 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950 O2 #4 C8 #12 7 3 0 1.217 1.222 -0.005 0.023 12.950 C1 #5 C2 #6 3 37 1 1.465 1.457 0.008 0.018 4.488 C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573 C2 #6 C7 #11 37 37 0 1.387 1.374 0.013 0.070 5.573 C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.232 5.573 C3 #7 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 C4 #8 C5 #9 37 37 0 1.411 1.374 0.037 0.509 5.573 C4 #8 H2 #16 37 5 0 1.089 1.084 0.005 0.009 5.306 C5 #9 C6 #10 37 37 0 1.399 1.374 0.025 0.232 5.573 C5 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #10 C7 #11 37 37 0 1.381 1.374 0.007 0.021 5.573 C6 #10 H4 #18 37 5 0 1.085 1.084 0.001 0.001 5.306 C7 #11 C8 #12 37 3 1 1.465 1.457 0.008 0.018 4.488 TOTAL BOND STRAIN ENERGY = 1.3855 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 N2 #1 H5 10 8 23 0 107.562 106.788 0.774 0.011 0.846 N1 N2 #1 H6 10 8 23 0 107.561 106.788 0.773 0.011 0.846 H5 N2 #1 H6 23 8 23 0 106.885 105.998 0.887 0.010 0.595 N2 N1 #2 C1 8 10 3 0 123.482 116.075 7.407 1.332 1.168 N2 N1 #2 C8 8 10 3 0 123.481 116.075 7.406 1.332 1.168 C1 N1 #2 C8 3 10 3 0 112.924 120.274 -7.350 0.883 0.709 N1 C1 #5 O1 10 3 7 0 129.834 127.152 2.682 0.140 0.907 N1 C1 #5 C2 10 3 37 1 105.458 112.495 -7.037 1.254 1.101 O1 C1 #5 C2 7 3 37 1 124.666 119.968 4.698 0.344 0.734 C1 C2 #6 C3 3 37 37 1 130.051 114.475 15.576 3.783 0.798 C1 C2 #6 C7 3 37 37 1 108.023 114.475 -6.452 0.761 0.798 C3 C2 #6 C7 37 37 37 0 121.921 119.977 1.944 0.055 0.669 C2 C3 #7 C4 37 37 37 0 117.163 119.977 -2.814 0.118 0.669 C2 C3 #7 H1 37 37 5 0 121.225 120.571 0.654 0.005 0.563 C4 C3 #7 H1 37 37 5 0 121.612 120.571 1.041 0.013 0.563 C3 C4 #8 C5 37 37 37 0 120.916 119.977 0.939 0.013 0.669 C3 C4 #8 H2 37 37 5 0 119.661 120.571 -0.910 0.010 0.563 C5 C4 #8 H2 37 37 5 0 119.423 120.571 -1.148 0.016 0.563 C4 C5 #9 C6 37 37 37 0 120.917 119.977 0.940 0.013 0.669 C4 C5 #9 H3 37 37 5 0 119.423 120.571 -1.148 0.016 0.563 C6 C5 #9 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563 C5 C6 #10 C7 37 37 37 0 117.163 119.977 -2.814 0.118 0.669 C5 C6 #10 H4 37 37 5 0 121.613 120.571 1.042 0.013 0.563 C7 C6 #10 H4 37 37 5 0 121.224 120.571 0.653 0.005 0.563 C2 C7 #11 C6 37 37 37 0 121.919 119.977 1.942 0.055 0.669 C2 C7 #11 C8 37 37 3 1 108.024 114.475 -6.451 0.761 0.798 C6 C7 #11 C8 37 37 3 1 130.052 114.475 15.577 3.783 0.798 N1 C8 #12 O2 10 3 7 0 129.834 127.152 2.682 0.140 0.907 N1 C8 #12 C7 10 3 37 1 105.458 112.495 -7.037 1.254 1.101 O2 C8 #12 C7 7 3 37 1 124.667 119.968 4.699 0.344 0.734 TOTAL ANGLE STRAIN ENERGY = 16.6046 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 N2 #1 H5 10 8 23 0 107.562 0.774 0.023 0.014 0.300 H5 N2 #1 N1 23 8 10 0 107.562 0.774 0.004 0.001 0.100 N1 N2 #1 H6 10 8 23 0 107.561 0.773 0.023 0.014 0.300 H6 N2 #1 N1 23 8 10 0 107.561 0.773 0.004 0.001 0.100 H5 N2 #1 H6 23 8 23 0 106.885 0.887 0.004 0.002 0.190 H6 N2 #1 H5 23 8 23 0 106.885 0.887 0.004 0.002 0.190 N2 N1 #2 C1 8 10 3 0 123.482 7.407 0.023 0.131 0.300 C1 N1 #2 N2 3 10 8 0 123.482 7.407 0.007 0.038 0.300 N2 N1 #2 C8 8 10 3 0 123.481 7.406 0.023 0.131 0.300 C8 N1 #2 N2 3 10 8 0 123.481 7.406 0.007 0.039 0.300 C1 N1 #2 C8 3 10 3 0 112.924 -7.350 0.007 0.028 -0.219 C8 N1 #2 C1 3 10 3 0 112.924 -7.350 0.007 0.028 -0.219 N1 C1 #5 O1 10 3 7 0 129.834 2.682 0.007 0.016 0.353 O1 C1 #5 N1 7 3 10 0 129.834 2.682 -0.005 -0.026 0.771 N1 C1 #5 C2 10 3 37 2 105.458 -7.037 0.007 -0.037 0.300 C2 C1 #5 N1 37 3 10 2 105.458 -7.037 0.008 -0.040 0.300 O1 C1 #5 C2 7 3 37 2 124.666 4.698 -0.005 -0.041 0.707 C2 C1 #5 O1 37 3 7 2 124.666 4.698 0.008 0.001 0.007 C1 C2 #6 C3 3 37 37 1 130.051 15.576 0.008 0.053 0.179 C3 C2 #6 C1 37 37 3 1 130.051 15.576 0.007 0.062 0.217 C1 C2 #6 C7 3 37 37 1 108.023 -6.452 0.008 -0.022 0.179 C7 C2 #6 C1 37 37 3 1 108.023 -6.452 0.013 -0.047 0.217 C3 C2 #6 C7 37 37 37 0 121.921 1.944 0.007 -0.015 -0.411 C7 C2 #6 C3 37 37 37 0 121.921 1.944 0.013 -0.027 -0.411 C2 C3 #7 C4 37 37 37 0 117.163 -2.814 0.007 0.021 -0.411 C4 C3 #7 C2 37 37 37 0 117.163 -2.814 0.025 0.072 -0.411 C2 C3 #7 H1 37 37 5 0 121.225 0.654 0.007 0.003 0.250 H1 C3 #7 C2 5 37 37 0 121.225 0.654 0.001 0.001 0.279 C4 C3 #7 H1 37 37 5 0 121.612 1.041 0.025 0.016 0.250 H1 C3 #7 C4 5 37 37 0 121.612 1.041 0.001 0.001 0.279 C3 C4 #8 C5 37 37 37 0 120.916 0.939 0.025 -0.024 -0.411 C5 C4 #8 C3 37 37 37 0 120.916 0.939 0.037 -0.036 -0.411 C3 C4 #8 H2 37 37 5 0 119.661 -0.910 0.025 -0.014 0.250 H2 C4 #8 C3 5 37 37 0 119.661 -0.910 0.005 -0.003 0.279 C5 C4 #8 H2 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250 H2 C4 #8 C5 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279 C4 C5 #9 C6 37 37 37 0 120.917 0.940 0.037 -0.036 -0.411 C6 C5 #9 C4 37 37 37 0 120.917 0.940 0.025 -0.024 -0.411 C4 C5 #9 H3 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250 H3 C5 #9 C4 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279 C6 C5 #9 H3 37 37 5 0 119.659 -0.912 0.025 -0.014 0.250 H3 C5 #9 C6 5 37 37 0 119.659 -0.912 0.005 -0.003 0.279 C5 C6 #10 C7 37 37 37 0 117.163 -2.814 0.025 0.072 -0.411 C7 C6 #10 C5 37 37 37 0 117.163 -2.814 0.007 0.021 -0.411 C5 C6 #10 H4 37 37 5 0 121.613 1.042 0.025 0.016 0.250 H4 C6 #10 C5 5 37 37 0 121.613 1.042 0.001 0.001 0.279 C7 C6 #10 H4 37 37 5 0 121.224 0.653 0.007 0.003 0.250 H4 C6 #10 C7 5 37 37 0 121.224 0.653 0.001 0.001 0.279 C2 C7 #11 C6 37 37 37 0 121.919 1.942 0.013 -0.027 -0.411 C6 C7 #11 C2 37 37 37 0 121.919 1.942 0.007 -0.015 -0.411 C2 C7 #11 C8 37 37 3 1 108.024 -6.451 0.013 -0.047 0.217 C8 C7 #11 C2 3 37 37 1 108.024 -6.451 0.008 -0.022 0.179 C6 C7 #11 C8 37 37 3 1 130.052 15.577 0.007 0.062 0.217 C8 C7 #11 C6 3 37 37 1 130.052 15.577 0.008 0.053 0.179 N1 C8 #12 O2 10 3 7 0 129.834 2.682 0.007 0.016 0.353 O2 C8 #12 N1 7 3 10 0 129.834 2.682 -0.005 -0.026 0.771 N1 C8 #12 C7 10 3 37 2 105.458 -7.037 0.007 -0.037 0.300 C7 C8 #12 N1 37 3 10 2 105.458 -7.037 0.008 -0.040 0.300 O2 C8 #12 C7 7 3 37 2 124.667 4.699 -0.005 -0.041 0.707 C7 C8 #12 O2 37 3 7 2 124.667 4.699 0.008 0.001 0.007 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1949 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 H5 H6 #14 10 8 23 23 59.924 0.000 0.000 N1 N2 H6 H5 #13 10 8 23 23 -59.924 0.000 0.000 H5 N2 H6 N1 #2 23 8 23 10 59.565 0.000 0.000 N2 N1 C1 C8 #12 8 10 3 3 3.457 -0.005 -0.020 N2 N1 C8 C1 #5 8 10 3 3 -3.457 -0.005 -0.020 C1 N1 C8 N2 #1 3 10 3 8 3.130 -0.004 -0.020 N1 C1 O1 C2 #6 10 3 7 37 2.215 0.012 0.116 N1 C1 C2 O1 #3 10 3 37 7 -1.764 0.008 0.116 O1 C1 C2 N1 #2 7 3 37 10 2.068 0.011 0.116 C1 C2 C3 C7 #11 3 37 37 37 0.709 0.000 0.027 C1 C2 C7 C3 #7 3 37 37 37 -0.570 0.000 0.027 C3 C2 C7 C1 #5 37 37 37 3 0.639 0.000 0.027 C2 C3 C4 H1 #15 37 37 37 5 0.000 0.000 0.015 C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015 C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #16 37 37 37 5 -0.076 0.000 0.015 C3 C4 H2 C5 #9 37 37 5 37 0.075 0.000 0.015 C5 C4 H2 C3 #7 37 37 5 37 -0.075 0.000 0.015 C4 C5 C6 H3 #17 37 37 37 5 -0.070 0.000 0.015 C4 C5 H3 C6 #10 37 37 5 37 0.069 0.000 0.015 C6 C5 H3 C4 #8 37 37 5 37 -0.069 0.000 0.015 C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #9 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #12 37 37 37 3 0.634 0.000 0.027 C2 C7 C8 C6 #10 37 37 3 37 -0.566 0.000 0.027 C6 C7 C8 C2 #6 37 37 3 37 0.703 0.000 0.027 N1 C8 O2 C7 #11 10 3 7 37 -2.220 0.013 0.116 N1 C8 C7 O2 #4 10 3 37 7 1.769 0.008 0.116 O2 C8 C7 N1 #2 7 3 37 10 -2.073 0.011 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0494 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N2 N1 #2 C1 #5 O1 8 10 3 7 0 -1.936 0.007 0.000 6.000 0.000 N2 N1 #2 C1 #5 C2 8 10 3 37 2 -179.638 0.000 0.000 6.000 0.000 N2 N1 #2 C8 #12 O2 8 10 3 7 0 1.941 0.007 0.000 6.000 0.000 N2 N1 #2 C8 #12 C7 8 10 3 37 2 179.637 0.000 0.000 6.000 0.000 N1 C1 #5 C2 #6 C3 10 3 37 37 1 -178.774 0.001 0.000 2.500 0.000 N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.972 0.003 0.000 2.500 0.000 N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.968 0.003 0.000 2.500 0.000 N1 C8 #12 C7 #11 C6 10 3 37 37 1 178.771 0.001 0.000 2.500 0.000 O1 C1 #5 N1 #2 C8 7 3 10 3 0 174.310 -0.007 0.776 -0.585 -0.145 O1 C1 #5 C2 #6 C3 7 3 37 37 1 3.372 0.008 0.000 2.256 0.000 O1 C1 #5 C2 #6 C7 7 3 37 37 1 -175.883 0.012 0.000 2.256 0.000 O2 C8 #12 N1 #2 C1 7 3 10 3 0 -174.305 -0.007 0.776 -0.585 -0.145 O2 C8 #12 C7 #11 C2 7 3 37 37 1 175.881 0.012 0.000 2.256 0.000 O2 C8 #12 C7 #11 C6 7 3 37 37 1 -3.379 0.008 0.000 2.256 0.000 C1 N1 #2 N2 #1 H5 3 10 8 23 0 145.333 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #1 H6 3 10 8 23 0 30.518 0.000 0.000 0.000 0.000 C1 N1 #2 C8 #12 C7 3 10 3 37 2 3.391 0.021 0.000 6.000 0.000 C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.357 0.001 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.630 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.331 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C8 3 37 37 3 0 -0.002 0.000 0.000 7.000 0.000 C2 C1 #5 N1 #2 C8 37 3 10 3 2 -3.392 0.021 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.190 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.898 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.185 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.330 0.001 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.916 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.191 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.357 0.001 0.000 7.000 0.000 C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000 C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000 C8 N1 #2 N2 #1 H5 3 10 8 23 0 -30.521 0.000 0.000 0.000 0.000 C8 N1 #2 N2 #1 H6 3 10 8 23 0 -145.337 0.000 0.000 0.000 0.000 C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.624 0.001 0.000 7.000 0.000 H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.115 0.000 0.000 7.000 0.000 H2 C4 #8 C5 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.122 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0954 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.230 15.042 30.677 -15.635 45.188 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 N2 #1 2.938 0.698 1.415 -0.717 34.633 3.805 0.067 O2 #4 N2 #1 2.938 0.698 1.415 -0.717 34.633 3.805 0.067 C1 #5 O2 #4 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066 C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C2 #6 O2 #4 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061 C3 #7 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068 C3 #7 O1 #3 3.047 0.566 1.186 -0.620 6.876 3.916 0.061 C4 #8 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068 C4 #8 O1 #3 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061 C4 #8 C1 #5 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067 C5 #9 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068 C5 #9 O2 #4 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061 C5 #9 C1 #5 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067 C5 #9 C2 #6 2.754 4.554 6.585 -2.031 -1.148 4.193 0.068 C6 #10 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068 C6 #10 O2 #4 3.047 0.566 1.186 -0.620 6.876 3.916 0.061 C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067 C6 #10 C3 #7 2.848 3.284 4.927 -1.643 1.934 4.193 0.068 C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C7 #11 O1 #3 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061 C7 #11 C4 #8 2.754 4.553 6.584 -2.031 -1.148 4.193 0.068 C8 #12 O1 #3 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066 C8 #12 C3 #7 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067 C8 #12 C4 #8 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067 C8 #12 C5 #9 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067 H5 #13 C1 #5 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033 H5 #13 C8 #12 2.537 0.362 0.721 -0.359 18.848 3.299 0.033 H6 #14 C1 #5 2.537 0.362 0.721 -0.359 18.848 3.299 0.033 H6 #14 C8 #12 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033 H1 #15 O1 #3 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036 H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.903 3.633 0.027 H1 #15 C5 #9 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025 H1 #15 C6 #10 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025 H1 #15 C7 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H2 #16 C2 #6 3.366 0.001 0.108 -0.107 0.943 3.793 0.025 H2 #16 C6 #10 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #16 C7 #11 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025 H2 #16 H1 #15 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 H3 #17 C2 #6 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025 H3 #17 C3 #7 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #17 C7 #11 3.366 0.001 0.108 -0.107 0.943 3.793 0.025 H3 #17 H2 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #18 O2 #4 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036 H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #18 C3 #7 3.934 -0.023 0.015 -0.039 -1.876 3.793 0.025 H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025 H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.903 3.633 0.027 H4 #18 H3 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: COYVIV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66 C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37 C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40 S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43 C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 5 H9 #26 5 H10 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2 C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO H8 #25 HC H9 #26 HC H10 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338 C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150 C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884 S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914 C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000 C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000 C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000 S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000 C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -76.17420 Bond Stretching 2.27912 Angle Bending 7.25327 Out-of-Plane Bending -0.66988 Stretch-Bend 0.23182 Bond Torsion Rotatable Bonds -0.22752 Ring Bonds 0.18462 Total Torsion -0.04290 Nonbonded vdW Repulsion 49.10412 vdW Attraction -29.74912 Net vdW 19.35500 Electrostatic -104.58063 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S11 #1 C21 #2 44 63 0 1.719 1.717 0.002 0.001 3.589 S11 #1 C51 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589 C21 #2 N31 #3 63 66 0 1.315 1.313 0.002 0.002 8.326 C21 #2 N121 #12 63 40 0 1.348 1.348 0.000 0.000 6.733 N31 #3 N41 #4 66 66 0 1.378 1.368 0.010 0.028 3.874 N41 #4 C51 #5 66 63 0 1.318 1.313 0.005 0.012 8.326 C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.215 5.178 C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.404 5.573 C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.392 5.573 C71 #7 C81 #8 37 37 0 1.397 1.374 0.023 0.208 5.573 C71 #7 H3 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C81 #8 C91 #9 37 37 0 1.392 1.374 0.018 0.127 5.573 C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.154 5.573 C91 #9 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C101 #10 C111 #11 37 37 0 1.404 1.374 0.030 0.335 5.573 C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.040 3.281 N121 #12 H1 #18 40 28 0 1.014 1.018 -0.004 0.008 6.576 N121 #12 H2 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576 S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.014 10.748 S131 #13 O151 #15 18 32 0 1.448 1.450 -0.002 0.004 10.748 S131 #13 N161 #16 18 43 0 1.679 1.710 -0.031 0.245 3.301 N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.055 3.971 N161 #16 H7 #24 43 28 0 1.028 1.028 0.000 0.000 6.265 C171 #17 H8 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C171 #17 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C171 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.2791 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 S11 #1 C51 63 44 63 0 87.497 88.495 -0.998 0.043 1.962 S11 C21 #2 N31 44 63 66 0 113.863 114.516 -0.653 0.008 0.854 S11 C21 #2 N121 44 63 40 0 121.552 125.881 -4.329 0.399 0.943 N31 C21 #2 N121 66 63 40 0 124.583 130.926 -6.343 0.866 0.940 C21 N31 #3 N41 63 66 66 0 112.501 106.735 5.766 0.984 1.406 N31 N41 #4 C51 66 66 63 0 112.018 106.735 5.283 0.828 1.406 S11 C51 #5 N41 44 63 66 0 114.103 114.516 -0.413 0.003 0.854 S11 C51 #5 C61 44 63 37 1 121.346 121.637 -0.291 0.002 0.915 N41 C51 #5 C61 66 63 37 1 124.536 128.130 -3.594 0.253 0.871 C51 C61 #6 C71 63 37 37 1 119.128 120.190 -1.062 0.022 0.894 C51 C61 #6 C111 63 37 37 1 122.549 120.190 2.359 0.107 0.894 C71 C61 #6 C111 37 37 37 0 118.263 119.977 -1.714 0.044 0.669 C61 C71 #7 C81 37 37 37 0 120.958 119.977 0.981 0.014 0.669 C61 C71 #7 H3 37 37 5 0 120.426 120.571 -0.145 0.000 0.563 C81 C71 #7 H3 37 37 5 0 118.611 120.571 -1.960 0.048 0.563 C71 C81 #8 C91 37 37 37 0 120.111 119.977 0.134 0.000 0.669 C71 C81 #8 H4 37 37 5 0 119.945 120.571 -0.626 0.005 0.563 C91 C81 #8 H4 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C81 C91 #9 C101 37 37 37 0 119.937 119.977 -0.040 0.000 0.669 C81 C91 #9 H5 37 37 5 0 120.073 120.571 -0.498 0.003 0.563 C101 C91 #9 H5 37 37 5 0 119.989 120.571 -0.582 0.004 0.563 C91 C101 #10 C111 37 37 37 0 120.056 119.977 0.079 0.000 0.669 C91 C101 #10 H6 37 37 5 0 119.090 120.571 -1.481 0.027 0.563 C111 C101 #10 H6 37 37 5 0 120.851 120.571 0.280 0.001 0.563 C61 C111 #11 C101 37 37 37 0 120.671 119.977 0.694 0.007 0.669 C61 C111 #11 S131 37 37 18 0 121.088 113.991 7.097 1.080 1.029 C101 C111 #11 S131 37 37 18 0 118.161 113.991 4.170 0.381 1.029 C21 N121 #12 H1 63 40 28 0 116.606 116.188 0.418 0.003 0.670 C21 N121 #12 H2 63 40 28 0 114.714 116.188 -1.474 0.032 0.670 H1 N121 #12 H2 28 40 28 0 112.794 109.160 3.634 0.158 0.560 C111 S131 #13 O141 37 18 32 0 107.380 105.280 2.100 0.143 1.497 C111 S131 #13 O151 37 18 32 0 107.715 105.280 2.435 0.191 1.497 C111 S131 #13 N161 37 18 43 0 103.757 99.200 4.557 0.624 1.416 O141 S131 #13 O151 32 18 32 0 120.982 120.924 0.058 0.000 1.569 O141 S131 #13 N161 32 18 43 0 108.194 108.548 -0.354 0.004 1.569 O151 S131 #13 N161 32 18 43 0 107.520 108.548 -1.028 0.037 1.569 S131 N161 #16 C171 18 43 1 0 118.909 115.011 3.898 0.362 1.116 S131 N161 #16 H7 18 43 28 0 112.214 116.881 -4.667 0.310 0.628 C171 N161 #16 H7 1 43 28 0 116.207 113.739 2.468 0.085 0.646 N161 C171 #17 H8 43 1 5 0 111.657 109.083 2.574 0.099 0.692 N161 C171 #17 H9 43 1 5 0 110.595 109.083 1.512 0.034 0.692 N161 C171 #17 H10 43 1 5 0 108.774 109.083 -0.309 0.001 0.692 H8 C171 #17 H9 5 1 5 0 109.969 108.836 1.133 0.014 0.516 H8 C171 #17 H10 5 1 5 0 107.805 108.836 -1.031 0.012 0.516 H9 C171 #17 H10 5 1 5 0 107.918 108.836 -0.918 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 7.2533 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 S11 #1 C51 63 44 63 0 87.497 -0.998 0.002 -0.002 0.591 C51 S11 #1 C21 63 44 63 0 87.497 -0.998 -0.001 0.001 0.591 S11 C21 #2 N31 44 63 66 0 113.863 -0.653 0.002 -0.001 0.542 N31 C21 #2 S11 66 63 44 0 113.863 -0.653 0.002 -0.001 0.365 S11 C21 #2 N121 44 63 40 0 121.552 -4.329 0.002 -0.009 0.500 N121 C21 #2 S11 40 63 44 0 121.552 -4.329 0.000 0.001 0.300 N31 C21 #2 N121 66 63 40 0 124.583 -6.343 0.002 -0.009 0.300 N121 C21 #2 N31 40 63 66 0 124.583 -6.343 0.000 0.002 0.300 C21 N31 #3 N41 63 66 66 0 112.501 5.766 0.002 0.006 0.234 N41 N31 #3 C21 66 66 63 0 112.501 5.766 0.010 0.011 0.077 N31 N41 #4 C51 66 66 63 0 112.018 5.283 0.010 0.010 0.077 C51 N41 #4 N31 63 66 66 0 112.018 5.283 0.005 0.014 0.234 S11 C51 #5 N41 44 63 66 0 114.103 -0.413 -0.001 0.000 0.542 N41 C51 #5 S11 66 63 44 0 114.103 -0.413 0.005 -0.002 0.365 S11 C51 #5 C61 44 63 37 1 121.346 -0.291 -0.001 0.000 0.500 C61 C51 #5 S11 37 63 44 1 121.346 -0.291 0.025 -0.005 0.300 N41 C51 #5 C61 66 63 37 1 124.536 -3.594 0.005 -0.012 0.300 C61 C51 #5 N41 37 63 66 1 124.536 -3.594 0.025 -0.067 0.300 C51 C61 #6 C71 63 37 37 2 119.128 -1.062 0.025 -0.020 0.300 C71 C61 #6 C51 37 37 63 2 119.128 -1.062 0.033 -0.026 0.300 C51 C61 #6 C111 63 37 37 2 122.549 2.359 0.025 0.044 0.300 C111 C61 #6 C51 37 37 63 2 122.549 2.359 0.032 0.057 0.300 C71 C61 #6 C111 37 37 37 0 118.263 -1.714 0.033 0.058 -0.411 C111 C61 #6 C71 37 37 37 0 118.263 -1.714 0.032 0.057 -0.411 C61 C71 #7 C81 37 37 37 0 120.958 0.981 0.033 -0.033 -0.411 C81 C71 #7 C61 37 37 37 0 120.958 0.981 0.023 -0.024 -0.411 C61 C71 #7 H3 37 37 5 0 120.426 -0.145 0.033 -0.003 0.250 H3 C71 #7 C61 5 37 37 0 120.426 -0.145 0.005 -0.001 0.279 C81 C71 #7 H3 37 37 5 0 118.611 -1.960 0.023 -0.029 0.250 H3 C71 #7 C81 5 37 37 0 118.611 -1.960 0.005 -0.007 0.279 C71 C81 #8 C91 37 37 37 0 120.111 0.134 0.023 -0.003 -0.411 C91 C81 #8 C71 37 37 37 0 120.111 0.134 0.018 -0.003 -0.411 C71 C81 #8 H4 37 37 5 0 119.945 -0.626 0.023 -0.009 0.250 H4 C81 #8 C71 5 37 37 0 119.945 -0.626 0.004 -0.002 0.279 C91 C81 #8 H4 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250 H4 C81 #8 C91 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279 C81 C91 #9 C101 37 37 37 0 119.937 -0.040 0.018 0.001 -0.411 C101 C91 #9 C81 37 37 37 0 119.937 -0.040 0.020 0.001 -0.411 C81 C91 #9 H5 37 37 5 0 120.073 -0.498 0.018 -0.006 0.250 H5 C91 #9 C81 5 37 37 0 120.073 -0.498 0.004 -0.001 0.279 C101 C91 #9 H5 37 37 5 0 119.989 -0.582 0.020 -0.007 0.250 H5 C91 #9 C101 5 37 37 0 119.989 -0.582 0.004 -0.002 0.279 C91 C101 #10 C111 37 37 37 0 120.056 0.079 0.020 -0.002 -0.411 C111 C101 #10 C91 37 37 37 0 120.056 0.079 0.030 -0.002 -0.411 C91 C101 #10 H6 37 37 5 0 119.090 -1.481 0.020 -0.019 0.250 H6 C101 #10 C91 5 37 37 0 119.090 -1.481 0.005 -0.005 0.279 C111 C101 #10 H6 37 37 5 0 120.851 0.280 0.030 0.005 0.250 H6 C101 #10 C111 5 37 37 0 120.851 0.280 0.005 0.001 0.279 C61 C111 #11 C101 37 37 37 0 120.671 0.694 0.032 -0.023 -0.411 C101 C111 #11 C61 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411 C61 C111 #11 S131 37 37 18 0 121.088 7.097 0.032 0.173 0.300 S131 C111 #11 C61 18 37 37 0 121.088 7.097 0.013 0.118 0.500 C101 C111 #11 S131 37 37 18 0 118.161 4.170 0.030 0.094 0.300 S131 C111 #11 C101 18 37 37 0 118.161 4.170 0.013 0.069 0.500 C21 N121 #12 H1 63 40 28 0 116.606 0.418 0.000 0.000 0.300 H1 N121 #12 C21 28 40 63 0 116.606 0.418 -0.004 0.000 0.100 C21 N121 #12 H2 63 40 28 0 114.714 -1.474 0.000 0.000 0.300 H2 N121 #12 C21 28 40 63 0 114.714 -1.474 -0.003 0.001 0.100 H1 N121 #12 H2 28 40 28 0 112.794 3.634 -0.004 -0.004 0.094 H2 N121 #12 H1 28 40 28 0 112.794 3.634 -0.003 -0.002 0.094 C111 S131 #13 O141 37 18 32 0 107.380 2.100 0.013 0.021 0.300 O141 S131 #13 C111 32 18 37 0 107.380 2.100 -0.004 -0.007 0.300 C111 S131 #13 O151 37 18 32 0 107.715 2.435 0.013 0.024 0.300 O151 S131 #13 C111 32 18 37 0 107.715 2.435 -0.002 -0.004 0.300 C111 S131 #13 N161 37 18 43 0 103.757 4.557 0.013 0.046 0.300 N161 S131 #13 C111 43 18 37 0 103.757 4.557 -0.031 -0.107 0.300 O141 S131 #13 O151 32 18 32 0 120.982 0.058 -0.004 0.000 0.404 O151 S131 #13 O141 32 18 32 0 120.982 0.058 -0.002 0.000 0.404 O141 S131 #13 N161 32 18 43 0 108.194 -0.354 -0.004 0.001 0.384 N161 S131 #13 O141 43 18 32 0 108.194 -0.354 -0.031 0.008 0.281 O151 S131 #13 N161 32 18 43 0 107.520 -1.028 -0.002 0.002 0.384 N161 S131 #13 O151 43 18 32 0 107.520 -1.028 -0.031 0.023 0.281 S131 N161 #16 C171 18 43 1 0 118.909 3.898 -0.031 -0.152 0.500 C171 N161 #16 S131 1 43 18 0 118.909 3.898 -0.014 -0.040 0.300 S131 N161 #16 H7 18 43 28 0 112.214 -4.667 -0.031 0.128 0.350 H7 N161 #16 S131 28 43 18 0 112.214 -4.667 0.000 0.000 0.050 C171 N161 #16 H7 1 43 28 0 116.207 2.468 -0.014 -0.025 0.300 H7 N161 #16 C171 28 43 1 0 116.207 2.468 0.000 0.000 0.100 N161 C171 #17 H8 43 1 5 0 111.657 2.574 -0.014 -0.026 0.300 H8 C171 #17 N161 5 1 43 0 111.657 2.574 0.000 0.000 0.100 N161 C171 #17 H9 43 1 5 0 110.595 1.512 -0.014 -0.016 0.300 H9 C171 #17 N161 5 1 43 0 110.595 1.512 0.000 0.000 0.100 N161 C171 #17 H10 43 1 5 0 108.774 -0.309 -0.014 0.003 0.300 H10 C171 #17 N161 5 1 43 0 108.774 -0.309 0.001 0.000 0.100 H8 C171 #17 H9 5 1 5 0 109.969 1.133 0.000 0.000 0.115 H9 C171 #17 H8 5 1 5 0 109.969 1.133 0.000 0.000 0.115 H8 C171 #17 H10 5 1 5 0 107.805 -1.031 0.000 0.000 0.115 H10 C171 #17 H8 5 1 5 0 107.805 -1.031 0.001 0.000 0.115 H9 C171 #17 H10 5 1 5 0 107.918 -0.918 0.000 0.000 0.115 H10 C171 #17 H9 5 1 5 0 107.918 -0.918 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2318 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S11 C21 N31 N121 #12 44 63 66 40 -0.420 0.000 0.050 S11 C21 N121 N31 #3 44 63 40 66 0.451 0.000 0.050 N31 C21 N121 S11 #1 66 63 40 44 -0.467 0.000 0.050 S11 C51 N41 C61 #6 44 63 66 37 1.123 0.001 0.050 S11 C51 C61 N41 #4 44 63 37 66 -1.200 0.002 0.050 N41 C51 C61 S11 #1 66 63 37 44 1.244 0.002 0.050 C51 C61 C71 C111 #11 63 37 37 37 2.426 0.005 0.035 C51 C61 C111 C71 #7 63 37 37 37 -2.515 0.005 0.035 C71 C61 C111 C51 #5 37 37 37 63 2.406 0.004 0.035 C61 C71 C81 H3 #20 37 37 37 5 -0.683 0.000 0.015 C61 C71 H3 C81 #8 37 37 5 37 0.679 0.000 0.015 C81 C71 H3 C61 #6 37 37 5 37 -0.667 0.000 0.015 C71 C81 C91 H4 #21 37 37 37 5 -0.131 0.000 0.015 C71 C81 H4 C91 #9 37 37 5 37 0.131 0.000 0.015 C91 C81 H4 C71 #7 37 37 5 37 -0.131 0.000 0.015 C81 C91 C101 H5 #22 37 37 37 5 0.282 0.000 0.015 C81 C91 H5 C101 #10 37 37 5 37 -0.282 0.000 0.015 C101 C91 H5 C81 #8 37 37 5 37 0.282 0.000 0.015 C91 C101 C111 H6 #23 37 37 37 5 0.499 0.000 0.015 C91 C101 H6 C111 #11 37 37 5 37 -0.495 0.000 0.015 C111 C101 H6 C91 #9 37 37 5 37 0.503 0.000 0.015 C61 C111 C101 S131 #13 37 37 37 18 -2.830 0.006 0.035 C61 C111 S131 C101 #10 37 37 18 37 2.842 0.006 0.035 C101 C111 S131 C61 #6 37 37 18 37 -2.761 0.006 0.035 C21 N121 H1 H2 #19 63 40 28 28 39.939 -0.245 -0.007 C21 N121 H2 H1 #18 63 40 28 28 -39.188 -0.236 -0.007 H1 N121 H2 C21 #2 28 40 28 63 38.508 -0.228 -0.007 S131 N161 C171 H7 #24 18 43 1 28 36.171 0.000 0.000 S131 N161 H7 C171 #17 18 43 28 1 -33.923 0.000 0.000 C171 N161 H7 S131 #13 1 43 28 18 35.159 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6699 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S11 C21 #2 N31 #3 N41 44 63 66 66 0 0.490 0.001 0.000 7.000 0.000 S11 C21 #2 N121 #12 H1 44 63 40 28 0 -25.643 0.674 0.000 3.600 0.000 S11 C21 #2 N121 #12 H2 44 63 40 28 0 -160.676 0.394 0.000 3.600 0.000 S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.273 0.003 0.000 7.000 0.000 S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.993 1.502 0.000 1.800 0.000 S11 C51 #5 C61 #6 C111 44 63 37 37 1 116.886 1.432 0.000 1.800 0.000 C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.278 0.003 0.000 7.000 0.000 C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.407 0.014 0.000 7.000 0.000 C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.498 0.001 0.000 7.000 0.000 N31 C21 #2 S11 #1 C51 66 63 44 63 0 -0.982 0.002 0.000 7.000 0.000 N31 C21 #2 N121 #12 H1 66 63 40 28 0 153.809 0.701 0.000 3.600 0.000 N31 C21 #2 N121 #12 H2 66 63 40 28 0 18.776 0.373 0.000 3.600 0.000 N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.364 0.015 0.000 7.000 0.000 N41 N31 #3 C21 #2 N121 66 66 63 40 0 -178.999 0.002 0.000 7.000 0.000 N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.464 1.467 0.000 1.800 0.000 N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.657 1.394 0.000 1.800 0.000 C51 S11 #1 C21 #2 N121 63 44 63 40 0 178.524 0.005 0.000 7.000 0.000 C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.760 0.011 0.000 7.000 0.000 C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.448 0.004 0.000 7.000 0.000 C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.899 0.009 0.000 7.000 0.000 C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.406 0.062 0.000 7.000 0.000 C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.159 0.000 0.000 7.000 0.000 C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.641 0.001 0.000 7.000 0.000 C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.778 0.003 0.000 7.000 0.000 C61 C111 #11 S131 #13 O141 37 37 18 32 0 -45.791 -0.723 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.567 -0.004 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.632 -1.373 0.228 -1.741 -0.371 C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.754 0.001 0.000 7.000 0.000 C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.449 0.014 0.000 7.000 0.000 C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000 C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.704 0.000 0.000 7.000 0.000 C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.515 0.001 0.000 7.000 0.000 C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.269 0.000 0.000 7.000 0.000 C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.160 0.002 0.000 7.000 0.000 C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.063 0.002 0.000 7.000 0.000 C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.431 0.014 0.000 7.000 0.000 C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.985 -1.141 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 O151 37 37 18 32 0 -0.792 -0.783 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 N161 37 37 18 43 0 -114.592 -1.737 0.228 -1.741 -0.371 C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.693 0.004 0.000 7.000 0.000 C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.943 0.000 0.000 7.000 0.000 C111 S131 #13 N161 #16 C171 37 18 43 1 0 61.023 -1.383 -1.139 -0.703 1.088 C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.370 -3.270 -2.014 -1.646 -2.068 S131 C111 #11 C101 #10 H6 18 37 37 5 0 1.988 0.008 0.000 7.000 0.000 S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.544 -0.164 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.260 -0.655 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.390 -0.060 0.357 -0.918 0.000 O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.863 0.041 1.588 1.499 1.410 O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.470 0.591 0.528 0.342 0.000 O151 S131 #13 N161 #16 C171 32 18 43 1 0 -52.917 2.275 1.588 1.499 1.410 O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.690 0.025 0.528 0.342 0.000 H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.785 0.001 0.000 7.000 0.000 H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.448 0.000 0.000 7.000 0.000 H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.515 0.001 0.000 7.000 0.000 H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.590 0.006 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.606 0.113 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.744 0.077 -0.249 0.382 0.343 TOTAL TORSION STRAIN ENERGY = -0.0429 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.453 19.355 49.104 -29.749 -104.581 -0.228 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C61 #6 C21 #2 3.814 -0.030 0.222 -0.251 1.579 4.193 0.068 C61 #6 N31 #3 3.638 -0.038 0.179 -0.217 -1.210 3.955 0.063 C71 #7 S11 #1 3.380 1.008 2.256 -1.248 0.871 4.286 0.134 C71 #7 C21 #2 4.623 -0.052 0.019 -0.072 -4.926 4.193 0.068 C71 #7 N41 #4 3.493 0.011 0.294 -0.283 3.565 3.955 0.063 C81 #8 S11 #1 4.695 -0.106 0.041 -0.147 0.840 4.286 0.134 C81 #8 C51 #5 3.764 -0.014 0.261 -0.274 -3.185 4.193 0.068 C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.741 4.193 0.068 C91 #9 C61 #6 2.819 3.635 5.387 -1.752 -0.690 4.193 0.068 C101 #10 S11 #1 5.044 -0.076 0.016 -0.092 0.782 4.286 0.134 C101 #10 N41 #4 4.504 -0.042 0.012 -0.054 3.698 3.955 0.063 C101 #10 C51 #5 3.795 -0.024 0.236 -0.260 -3.159 4.193 0.068 C101 #10 C71 #7 2.789 4.044 5.921 -1.877 1.974 4.193 0.068 C111 #11 S11 #1 3.847 -0.027 0.514 -0.541 0.046 4.286 0.134 C111 #11 C21 #2 4.757 -0.046 0.013 -0.059 -0.287 4.193 0.068 C111 #11 N31 #3 4.425 -0.046 0.015 -0.060 0.226 3.955 0.063 C111 #11 N41 #4 3.186 0.332 0.845 -0.513 0.234 3.955 0.063 C111 #11 C81 #8 2.792 4.001 5.866 -1.865 0.118 4.193 0.068 N121 #12 N41 #4 3.532 -0.056 0.158 -0.214 20.782 3.767 0.070 N121 #12 C51 #5 3.703 -0.034 0.212 -0.245 -19.071 4.055 0.068 S131 #13 S11 #1 4.313 -0.251 0.185 -0.435 -8.810 4.203 0.258 S131 #13 C21 #2 4.778 -0.080 0.018 -0.098 45.993 4.100 0.133 S131 #13 N31 #3 4.313 -0.093 0.028 -0.121 -37.236 3.830 0.132 S131 #13 N41 #4 3.328 0.088 0.748 -0.660 -48.087 3.830 0.132 S131 #13 C51 #5 3.130 1.639 3.174 -1.535 36.847 4.100 0.133 S131 #13 C71 #7 4.075 -0.133 0.144 -0.278 -13.104 4.100 0.133 S131 #13 C81 #8 4.573 -0.098 0.032 -0.130 -15.589 4.100 0.133 S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.193 4.100 0.133 O141 #14 S11 #1 3.614 0.008 0.533 -0.525 4.713 4.075 0.120 O141 #14 C21 #2 4.043 -0.063 0.049 -0.111 -24.368 3.955 0.064 O141 #14 N31 #3 3.890 -0.063 0.029 -0.092 18.521 3.620 0.074 O141 #14 N41 #4 3.295 -0.033 0.240 -0.274 21.814 3.620 0.074 O141 #14 C51 #5 2.983 0.933 1.733 -0.800 -23.140 3.955 0.064 O141 #14 C61 #6 3.113 0.502 1.111 -0.609 -2.713 3.955 0.064 O141 #14 C71 #7 4.448 -0.046 0.014 -0.060 7.198 3.955 0.064 O141 #14 C101 #10 3.736 -0.054 0.132 -0.187 6.414 3.955 0.064 O151 #15 C51 #5 4.524 -0.042 0.011 -0.053 -15.342 3.955 0.064 O151 #15 C61 #6 3.921 -0.064 0.072 -0.136 -2.161 3.955 0.064 O151 #15 C91 #9 4.280 -0.054 0.023 -0.077 7.477 3.955 0.064 O151 #15 C101 #10 2.890 1.394 2.373 -0.980 8.260 3.955 0.064 N161 #16 S11 #1 4.703 -0.090 0.026 -0.117 5.107 4.162 0.130 N161 #16 C21 #2 4.630 -0.045 0.012 -0.057 -29.960 4.055 0.068 N161 #16 N31 #3 3.747 -0.070 0.075 -0.146 27.019 3.767 0.070 N161 #16 N41 #4 2.805 1.201 2.149 -0.948 35.929 3.767 0.070 N161 #16 C51 #5 3.281 0.329 0.866 -0.537 -29.609 4.055 0.068 N161 #16 C61 #6 3.337 0.236 0.717 -0.481 -3.560 4.055 0.068 N161 #16 C71 #7 4.623 -0.045 0.012 -0.057 9.740 4.055 0.068 N161 #16 C101 #10 3.737 -0.042 0.189 -0.231 9.014 4.055 0.068 C171 #17 N41 #4 3.594 -0.058 0.134 -0.192 -10.959 3.795 0.067 C171 #17 C51 #5 4.132 -0.066 0.056 -0.122 9.183 4.075 0.067 C171 #17 C61 #6 3.903 -0.061 0.115 -0.176 1.584 4.075 0.067 C171 #17 C101 #10 3.832 -0.054 0.145 -0.199 -4.564 4.075 0.067 C171 #17 C111 #11 3.221 0.485 1.097 -0.612 -0.244 4.075 0.067 C171 #17 O141 #14 3.879 -0.068 0.052 -0.120 -14.655 3.795 0.069 C171 #17 O151 #15 3.060 0.358 0.917 -0.559 -18.518 3.795 0.069 H1 #18 S11 #1 2.805 -0.030 0.028 -0.058 -2.791 2.793 0.030 H2 #19 N31 #3 2.544 -0.018 0.014 -0.032 -12.982 2.494 0.018 H3 #20 S11 #1 3.222 0.167 0.490 -0.323 -1.218 3.929 0.044 H3 #20 N41 #4 3.664 -0.027 0.011 -0.039 -4.534 3.368 0.034 H3 #20 C51 #5 2.691 0.750 1.202 -0.452 4.431 3.793 0.025 H3 #20 C91 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #20 C101 #10 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H3 #20 C111 #11 3.410 -0.006 0.092 -0.098 -0.097 3.793 0.025 H4 #21 C61 #6 3.423 -0.007 0.088 -0.096 0.570 3.793 0.025 H4 #21 C101 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #21 C111 #11 3.880 -0.024 0.018 -0.042 -0.114 3.793 0.025 H4 #21 H3 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H5 #22 C61 #6 3.907 -0.024 0.017 -0.040 0.667 3.793 0.025 H5 #22 C71 #7 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #22 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025 H5 #22 H4 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #23 C61 #6 3.432 -0.009 0.086 -0.094 0.569 3.793 0.025 H6 #23 C71 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H6 #23 C81 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6 #23 S131 #13 2.876 0.403 0.906 -0.503 18.477 3.643 0.054 H6 #23 O151 #15 2.457 0.759 1.288 -0.529 -12.913 3.368 0.034 H6 #23 H5 #22 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #24 N41 #4 1.998 0.105 0.257 -0.153 -23.020 2.494 0.018 H7 #24 C51 #5 2.772 0.134 0.371 -0.237 16.065 3.403 0.031 H7 #24 C61 #6 3.262 -0.029 0.054 -0.083 2.232 3.403 0.031 H7 #24 C111 #11 3.083 -0.012 0.108 -0.119 -0.300 3.403 0.031 H8 #25 C101 #10 3.724 -0.024 0.031 -0.055 0.000 3.793 0.025 H8 #25 C111 #11 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025 H8 #25 S131 #13 2.872 0.412 0.919 -0.507 0.000 3.643 0.054 H8 #25 O151 #15 2.677 0.229 0.535 -0.306 0.000 3.368 0.034 H9 #26 N41 #4 3.357 -0.034 0.035 -0.069 0.000 3.368 0.034 H9 #26 C51 #5 3.802 -0.025 0.024 -0.048 0.000 3.793 0.025 H9 #26 C61 #6 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H9 #26 C101 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H9 #26 C111 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025 H9 #26 S131 #13 3.097 0.085 0.397 -0.312 0.000 3.643 0.054 H9 #26 O151 #15 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034 H9 #26 H7 #24 2.505 -0.004 0.082 -0.086 0.000 2.792 0.021 H10 #27 S131 #13 3.611 -0.054 0.061 -0.115 0.000 3.643 0.054 H10 #27 H7 #24 2.450 0.007 0.106 -0.099 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUBTUO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78 C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5 H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5 C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143 C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200 C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150 H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 62.99488 Bond Stretching 3.30985 Angle Bending 3.06400 Out-of-Plane Bending 0.03743 Stretch-Bend 0.25015 Bond Torsion Rotatable Bonds 0.13128 Ring Bonds 0.11130 Total Torsion 0.24258 Nonbonded vdW Repulsion 49.16483 vdW Attraction -26.73124 Net vdW 22.43358 Electrostatic 33.65729 RMS gradient = 2.10E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C8 #10 81 78 0 1.395 1.381 0.014 0.070 5.046 N1 #1 C9 #11 81 80 0 1.333 1.335 -0.002 0.003 8.237 N1 #1 H3 #17 81 36 0 1.021 1.016 0.005 0.013 6.980 N2 #2 C9 #11 81 80 0 1.335 1.335 0.000 0.000 8.237 N2 #2 C10 #12 81 78 0 1.378 1.381 -0.003 0.004 5.046 N2 #2 H5 #19 81 36 0 1.018 1.016 0.002 0.002 6.980 C1 #3 C2 #4 37 37 0 1.419 1.374 0.045 0.735 5.573 C1 #3 C6 #8 37 37 0 1.407 1.374 0.033 0.417 5.573 C1 #3 C7 #9 37 1 0 1.515 1.486 0.029 0.281 4.957 C2 #4 C3 #5 37 37 0 1.415 1.374 0.041 0.634 5.573 C2 #4 C11 #13 37 1 0 1.511 1.486 0.025 0.209 4.957 C3 #5 C4 #6 37 37 0 1.404 1.374 0.030 0.331 5.573 C3 #5 C12 #14 37 1 0 1.508 1.486 0.022 0.162 4.957 C4 #6 C5 #7 37 37 0 1.390 1.374 0.016 0.099 5.573 C4 #6 H1 #15 37 5 0 1.089 1.084 0.005 0.011 5.306 C5 #7 C6 #8 37 37 0 1.390 1.374 0.016 0.095 5.573 C5 #7 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #8 H15 #29 37 5 0 1.089 1.084 0.005 0.010 5.306 C7 #9 C8 #10 1 78 0 1.489 1.465 0.024 0.186 4.593 C7 #9 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #9 H8 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C8 #10 C10 #12 78 78 0 1.375 1.374 0.001 0.001 5.573 C9 #11 H4 #18 80 5 0 1.084 1.076 0.008 0.024 5.633 C10 #12 H6 #20 78 5 0 1.077 1.080 -0.003 0.004 5.506 C11 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #13 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #14 H13 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.3098 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C8 N1 #1 C9 78 81 80 0 111.483 110.556 0.927 0.018 0.957 C8 N1 #1 H3 78 81 36 0 123.822 124.658 -0.836 0.009 0.578 C9 N1 #1 H3 80 81 36 0 124.696 124.787 -0.091 0.000 0.575 C9 N2 #2 C10 80 81 78 0 110.523 110.556 -0.033 0.000 0.957 C9 N2 #2 H5 80 81 36 0 124.115 124.787 -0.672 0.006 0.575 C10 N2 #2 H5 78 81 36 0 125.362 124.658 0.704 0.006 0.578 C2 C1 #3 C6 37 37 37 0 119.592 119.977 -0.385 0.002 0.669 C2 C1 #3 C7 37 37 1 0 122.609 120.419 2.190 0.083 0.803 C6 C1 #3 C7 37 37 1 0 117.754 120.419 -2.665 0.127 0.803 C1 C2 #4 C3 37 37 37 0 119.081 119.977 -0.896 0.012 0.669 C1 C2 #4 C11 37 37 1 0 120.676 120.419 0.257 0.001 0.803 C3 C2 #4 C11 37 37 1 0 120.153 120.419 -0.266 0.001 0.803 C2 C3 #5 C4 37 37 37 0 119.730 119.977 -0.247 0.001 0.669 C2 C3 #5 C12 37 37 1 0 122.176 120.419 1.757 0.054 0.803 C4 C3 #5 C12 37 37 1 0 118.094 120.419 -2.325 0.097 0.803 C3 C4 #6 C5 37 37 37 0 120.923 119.977 0.946 0.013 0.669 C3 C4 #6 H1 37 37 5 0 120.327 120.571 -0.244 0.001 0.563 C5 C4 #6 H1 37 37 5 0 118.740 120.571 -1.831 0.042 0.563 C4 C5 #7 C6 37 37 37 0 119.812 119.977 -0.165 0.000 0.669 C4 C5 #7 H2 37 37 5 0 119.848 120.571 -0.723 0.006 0.563 C6 C5 #7 H2 37 37 5 0 120.330 120.571 -0.241 0.001 0.563 C1 C6 #8 C5 37 37 37 0 120.817 119.977 0.840 0.010 0.669 C1 C6 #8 H15 37 37 5 0 120.838 120.571 0.267 0.001 0.563 C5 C6 #8 H15 37 37 5 0 118.341 120.571 -2.230 0.062 0.563 C1 C7 #9 C8 37 1 78 0 113.082 110.638 2.444 0.129 1.005 C1 C7 #9 H7 37 1 5 0 110.749 109.491 1.258 0.022 0.627 C1 C7 #9 H8 37 1 5 0 109.724 109.491 0.233 0.001 0.627 C8 C7 #9 H7 78 1 5 0 109.245 109.078 0.167 0.000 0.640 C8 C7 #9 H8 78 1 5 0 107.996 109.078 -1.082 0.017 0.640 H7 C7 #9 H8 5 1 5 0 105.748 108.836 -3.088 0.110 0.516 N1 C8 #10 C7 81 78 1 0 124.492 121.477 3.015 0.183 0.938 N1 C8 #10 C10 81 78 78 0 104.513 105.130 -0.617 0.011 1.302 C7 C8 #10 C10 1 78 78 0 130.994 130.960 0.034 0.000 0.744 N1 C9 #11 N2 81 80 81 0 106.228 108.609 -2.381 0.152 1.205 N1 C9 #11 H4 81 80 5 0 126.868 125.682 1.186 0.020 0.651 N2 C9 #11 H4 81 80 5 0 126.904 125.682 1.222 0.021 0.651 N2 C10 #12 C8 81 78 78 0 107.253 105.130 2.123 0.127 1.302 N2 C10 #12 H6 81 78 5 0 118.563 109.881 8.682 0.841 0.542 C8 C10 #12 H6 78 78 5 0 134.185 128.000 6.185 0.438 0.546 C2 C11 #13 H9 37 1 5 0 111.337 109.491 1.846 0.046 0.627 C2 C11 #13 H10 37 1 5 0 112.343 109.491 2.852 0.110 0.627 C2 C11 #13 H11 37 1 5 0 109.790 109.491 0.299 0.001 0.627 H9 C11 #13 H10 5 1 5 0 105.400 108.836 -3.436 0.137 0.516 H9 C11 #13 H11 5 1 5 0 109.208 108.836 0.372 0.002 0.516 H10 C11 #13 H11 5 1 5 0 108.623 108.836 -0.213 0.001 0.516 C3 C12 #14 H12 37 1 5 0 110.484 109.491 0.993 0.013 0.627 C3 C12 #14 H13 37 1 5 0 110.170 109.491 0.679 0.006 0.627 C3 C12 #14 H14 37 1 5 0 111.589 109.491 2.098 0.060 0.627 H12 C12 #14 H13 5 1 5 0 109.793 108.836 0.957 0.010 0.516 H12 C12 #14 H14 5 1 5 0 107.026 108.836 -1.810 0.038 0.516 H13 C12 #14 H14 5 1 5 0 107.686 108.836 -1.150 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 3.0640 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C8 N1 #1 C9 78 81 80 0 111.483 0.927 0.014 0.012 0.366 C9 N1 #1 C8 80 81 78 0 111.483 0.927 -0.002 -0.002 0.419 C8 N1 #1 H3 78 81 36 0 123.822 -0.836 0.014 -0.011 0.368 H3 N1 #1 C8 36 81 78 0 123.822 -0.836 0.005 0.000 0.021 C9 N1 #1 H3 80 81 36 0 124.696 -0.091 -0.002 0.000 0.422 H3 N1 #1 C9 36 81 80 0 124.696 -0.091 0.005 0.000 0.018 C9 N2 #2 C10 80 81 78 0 110.523 -0.033 0.000 0.000 0.419 C10 N2 #2 C9 78 81 80 0 110.523 -0.033 -0.003 0.000 0.366 C9 N2 #2 H5 80 81 36 0 124.115 -0.672 0.000 0.000 0.422 H5 N2 #2 C9 36 81 80 0 124.115 -0.672 0.002 0.000 0.018 C10 N2 #2 H5 78 81 36 0 125.362 0.704 -0.003 -0.002 0.368 H5 N2 #2 C10 36 81 78 0 125.362 0.704 0.002 0.000 0.021 C2 C1 #3 C6 37 37 37 0 119.592 -0.385 0.045 0.018 -0.411 C6 C1 #3 C2 37 37 37 0 119.592 -0.385 0.033 0.013 -0.411 C2 C1 #3 C7 37 37 1 0 122.609 2.190 0.045 0.077 0.311 C7 C1 #3 C2 1 37 37 0 122.609 2.190 0.029 0.077 0.485 C6 C1 #3 C7 37 37 1 0 117.754 -2.665 0.033 -0.069 0.311 C7 C1 #3 C6 1 37 37 0 117.754 -2.665 0.029 -0.094 0.485 C1 C2 #4 C3 37 37 37 0 119.081 -0.896 0.045 0.041 -0.411 C3 C2 #4 C1 37 37 37 0 119.081 -0.896 0.041 0.038 -0.411 C1 C2 #4 C11 37 37 1 0 120.676 0.257 0.045 0.009 0.311 C11 C2 #4 C1 1 37 37 0 120.676 0.257 0.025 0.008 0.485 C3 C2 #4 C11 37 37 1 0 120.153 -0.266 0.041 -0.009 0.311 C11 C2 #4 C3 1 37 37 0 120.153 -0.266 0.025 -0.008 0.485 C2 C3 #5 C4 37 37 37 0 119.730 -0.247 0.041 0.011 -0.411 C4 C3 #5 C2 37 37 37 0 119.730 -0.247 0.030 0.008 -0.411 C2 C3 #5 C12 37 37 1 0 122.176 1.757 0.041 0.057 0.311 C12 C3 #5 C2 1 37 37 0 122.176 1.757 0.022 0.047 0.485 C4 C3 #5 C12 37 37 1 0 118.094 -2.325 0.030 -0.054 0.311 C12 C3 #5 C4 1 37 37 0 118.094 -2.325 0.022 -0.062 0.485 C3 C4 #6 C5 37 37 37 0 120.923 0.946 0.030 -0.029 -0.411 C5 C4 #6 C3 37 37 37 0 120.923 0.946 0.016 -0.016 -0.411 C3 C4 #6 H1 37 37 5 0 120.327 -0.244 0.030 -0.005 0.250 H1 C4 #6 C3 5 37 37 0 120.327 -0.244 0.005 -0.001 0.279 C5 C4 #6 H1 37 37 5 0 118.740 -1.831 0.016 -0.018 0.250 H1 C4 #6 C5 5 37 37 0 118.740 -1.831 0.005 -0.007 0.279 C4 C5 #7 C6 37 37 37 0 119.812 -0.165 0.016 0.003 -0.411 C6 C5 #7 C4 37 37 37 0 119.812 -0.165 0.016 0.003 -0.411 C4 C5 #7 H2 37 37 5 0 119.848 -0.723 0.016 -0.007 0.250 H2 C5 #7 C4 5 37 37 0 119.848 -0.723 0.004 -0.002 0.279 C6 C5 #7 H2 37 37 5 0 120.330 -0.241 0.016 -0.002 0.250 H2 C5 #7 C6 5 37 37 0 120.330 -0.241 0.004 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 120.817 0.840 0.033 -0.029 -0.411 C5 C6 #8 C1 37 37 37 0 120.817 0.840 0.016 -0.014 -0.411 C1 C6 #8 H15 37 37 5 0 120.838 0.267 0.033 0.006 0.250 H15 C6 #8 C1 5 37 37 0 120.838 0.267 0.005 0.001 0.279 C5 C6 #8 H15 37 37 5 0 118.341 -2.230 0.016 -0.022 0.250 H15 C6 #8 C5 5 37 37 0 118.341 -2.230 0.005 -0.008 0.279 C1 C7 #9 C8 37 1 78 0 113.082 2.444 0.029 0.053 0.300 C8 C7 #9 C1 78 1 37 0 113.082 2.444 0.024 0.045 0.300 C1 C7 #9 H7 37 1 5 0 110.749 1.258 0.029 0.026 0.287 H7 C7 #9 C1 5 1 37 0 110.749 1.258 0.003 0.001 0.074 C1 C7 #9 H8 37 1 5 0 109.724 0.233 0.029 0.005 0.287 H8 C7 #9 C1 5 1 37 0 109.724 0.233 0.004 0.000 0.074 C8 C7 #9 H7 78 1 5 0 109.245 0.167 0.024 0.003 0.300 H7 C7 #9 C8 5 1 78 0 109.245 0.167 0.003 0.000 0.100 C8 C7 #9 H8 78 1 5 0 107.996 -1.082 0.024 -0.020 0.300 H8 C7 #9 C8 5 1 78 0 107.996 -1.082 0.004 -0.001 0.100 H7 C7 #9 H8 5 1 5 0 105.748 -3.088 0.003 -0.002 0.115 H8 C7 #9 H7 5 1 5 0 105.748 -3.088 0.004 -0.004 0.115 N1 C8 #10 C7 81 78 1 0 124.492 3.015 0.014 0.032 0.300 C7 C8 #10 N1 1 78 81 0 124.492 3.015 0.024 0.055 0.300 N1 C8 #10 C10 81 78 78 0 104.513 -0.617 0.014 -0.007 0.314 C10 C8 #10 N1 78 78 81 0 104.513 -0.617 0.001 0.001 -0.398 C7 C8 #10 C10 1 78 78 0 130.994 0.034 0.024 0.001 0.300 C10 C8 #10 C7 78 78 1 0 130.994 0.034 0.001 0.000 0.300 N1 C9 #11 N2 81 80 81 0 106.228 -2.381 -0.002 0.010 0.732 N2 C9 #11 N1 81 80 81 0 106.228 -2.381 0.000 -0.001 0.732 N1 C9 #11 H4 81 80 5 0 126.868 1.186 -0.002 -0.005 0.691 H4 C9 #11 N1 5 80 81 0 126.868 1.186 0.008 -0.002 -0.101 N2 C9 #11 H4 81 80 5 0 126.904 1.222 0.000 0.001 0.691 H4 C9 #11 N2 5 80 81 0 126.904 1.222 0.008 -0.002 -0.101 N2 C10 #12 C8 81 78 78 0 107.253 2.123 -0.003 -0.005 0.314 C8 C10 #12 N2 78 78 81 0 107.253 2.123 0.001 -0.003 -0.398 N2 C10 #12 H6 81 78 5 0 118.563 8.682 -0.003 -0.017 0.250 H6 C10 #12 N2 5 78 81 0 118.563 8.682 -0.003 -0.006 0.083 C8 C10 #12 H6 78 78 5 0 134.185 6.185 0.001 0.005 0.250 H6 C10 #12 C8 5 78 78 0 134.185 6.185 -0.003 -0.014 0.279 C2 C11 #13 H9 37 1 5 0 111.337 1.846 0.025 0.033 0.287 H9 C11 #13 C2 5 1 37 0 111.337 1.846 0.001 0.000 0.074 C2 C11 #13 H10 37 1 5 0 112.343 2.852 0.025 0.051 0.287 H10 C11 #13 C2 5 1 37 0 112.343 2.852 0.000 0.000 0.074 C2 C11 #13 H11 37 1 5 0 109.790 0.299 0.025 0.005 0.287 H11 C11 #13 C2 5 1 37 0 109.790 0.299 0.001 0.000 0.074 H9 C11 #13 H10 5 1 5 0 105.400 -3.436 0.001 -0.001 0.115 H10 C11 #13 H9 5 1 5 0 105.400 -3.436 0.000 0.000 0.115 H9 C11 #13 H11 5 1 5 0 109.208 0.372 0.001 0.000 0.115 H11 C11 #13 H9 5 1 5 0 109.208 0.372 0.001 0.000 0.115 H10 C11 #13 H11 5 1 5 0 108.623 -0.213 0.000 0.000 0.115 H11 C11 #13 H10 5 1 5 0 108.623 -0.213 0.001 0.000 0.115 C3 C12 #14 H12 37 1 5 0 110.484 0.993 0.022 0.016 0.287 H12 C12 #14 C3 5 1 37 0 110.484 0.993 0.002 0.000 0.074 C3 C12 #14 H13 37 1 5 0 110.170 0.679 0.022 0.011 0.287 H13 C12 #14 C3 5 1 37 0 110.170 0.679 0.001 0.000 0.074 C3 C12 #14 H14 37 1 5 0 111.589 2.098 0.022 0.033 0.287 H14 C12 #14 C3 5 1 37 0 111.589 2.098 0.002 0.001 0.074 H12 C12 #14 H13 5 1 5 0 109.793 0.957 0.002 0.000 0.115 H13 C12 #14 H12 5 1 5 0 109.793 0.957 0.001 0.000 0.115 H12 C12 #14 H14 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115 H14 C12 #14 H12 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115 H13 C12 #14 H14 5 1 5 0 107.686 -1.150 0.001 0.000 0.115 H14 C12 #14 H13 5 1 5 0 107.686 -1.150 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2501 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C8 N1 C9 H3 #17 78 81 80 36 0.061 0.000 0.016 C8 N1 H3 C9 #11 78 81 36 80 -0.069 0.000 0.016 C9 N1 H3 C8 #10 80 81 36 78 0.069 0.000 0.016 C9 N2 C10 H5 #19 80 81 78 36 0.000 0.000 0.016 C9 N2 H5 C10 #12 80 81 36 78 0.000 0.000 0.016 C10 N2 H5 C9 #11 78 81 36 80 0.000 0.000 0.016 C2 C1 C6 C7 #9 37 37 37 1 -2.085 0.004 0.040 C2 C1 C7 C6 #8 37 37 1 37 2.152 0.004 0.040 C6 C1 C7 C2 #4 37 37 1 37 -2.049 0.004 0.040 C1 C2 C3 C11 #13 37 37 37 1 -2.965 0.008 0.040 C1 C2 C11 C3 #5 37 37 1 37 3.013 0.008 0.040 C3 C2 C11 C1 #3 37 37 1 37 -2.997 0.008 0.040 C2 C3 C4 C12 #14 37 37 37 1 0.122 0.000 0.040 C2 C3 C12 C4 #6 37 37 1 37 -0.125 0.000 0.040 C4 C3 C12 C2 #4 37 37 1 37 0.120 0.000 0.040 C3 C4 C5 H1 #15 37 37 37 5 -1.011 0.000 0.015 C3 C4 H1 C5 #7 37 37 5 37 1.005 0.000 0.015 C5 C4 H1 C3 #5 37 37 5 37 -0.990 0.000 0.015 C4 C5 C6 H2 #16 37 37 37 5 -0.975 0.000 0.015 C4 C5 H2 C6 #8 37 37 5 37 0.976 0.000 0.015 C6 C5 H2 C4 #6 37 37 5 37 -0.981 0.000 0.015 C1 C6 C5 H15 #29 37 37 37 5 0.599 0.000 0.015 C1 C6 H15 C5 #7 37 37 5 37 -0.599 0.000 0.015 C5 C6 H15 C1 #3 37 37 5 37 0.584 0.000 0.015 N1 C8 C7 C10 #12 81 78 1 78 0.000 0.000 0.045 N1 C8 C10 C7 #9 81 78 78 1 0.000 0.000 0.045 C7 C8 C10 N1 #1 1 78 78 81 0.000 0.000 0.045 N1 C9 N2 H4 #18 81 80 81 5 0.000 0.000 0.057 N1 C9 H4 N2 #2 81 80 5 81 0.000 0.000 0.057 N2 C9 H4 N1 #1 81 80 5 81 0.000 0.000 0.057 N2 C10 C8 H6 #20 81 78 78 5 0.000 0.000 0.046 N2 C10 H6 C8 #10 81 78 5 78 0.000 0.000 0.046 C8 C10 H6 N2 #2 78 78 5 81 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0374 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C8 #10 C7 #9 C1 81 78 1 37 0 -0.883 0.000 0.000 0.000 0.000 N1 C8 #10 C7 #9 H7 81 78 1 5 0 -124.710 0.000 0.000 0.000 0.000 N1 C8 #10 C7 #9 H8 81 78 1 5 0 120.729 0.000 0.000 0.000 0.000 N1 C8 #10 C10 #12 N2 81 78 78 81 0 -0.013 0.000 0.000 7.000 0.000 N1 C8 #10 C10 #12 H6 81 78 78 5 0 179.994 0.000 0.000 7.000 0.000 N1 C9 #11 N2 #2 C10 81 80 81 78 0 0.025 0.000 0.000 4.000 0.000 N1 C9 #11 N2 #2 H5 81 80 81 36 0 179.984 0.000 0.000 4.000 0.000 N2 C9 #11 N1 #1 C8 81 80 81 78 0 -0.034 0.000 0.000 4.000 0.000 N2 C9 #11 N1 #1 H3 81 80 81 36 0 179.892 0.000 0.000 4.000 0.000 N2 C10 #12 C8 #10 C7 81 78 78 1 0 -179.988 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -2.531 0.014 0.000 7.000 0.000 C1 C2 #4 C3 #5 C12 37 37 37 1 0 177.613 0.012 0.000 7.000 0.000 C1 C2 #4 C11 #13 H9 37 37 1 5 0 40.046 -0.077 0.000 -0.420 0.391 C1 C2 #4 C11 #13 H10 37 37 1 5 0 158.002 0.057 0.000 -0.420 0.391 C1 C2 #4 C11 #13 H11 37 37 1 5 0 -81.014 -0.303 0.000 -0.420 0.391 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.430 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H2 37 37 37 5 0 -179.300 0.001 0.000 7.000 0.000 C1 C7 #9 C8 #10 C10 37 1 78 78 0 179.088 0.000 0.000 0.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.672 0.001 0.000 7.000 0.000 C2 C1 #3 C6 #8 H15 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000 C2 C1 #3 C7 #9 C8 37 37 1 78 0 -86.727 0.083 0.000 0.000 0.200 C2 C1 #3 C7 #9 H7 37 37 1 5 0 36.270 -0.015 0.000 -0.420 0.391 C2 C1 #3 C7 #9 H8 37 37 1 5 0 152.639 0.080 0.000 -0.420 0.391 C2 C3 #5 C4 #6 C5 37 37 37 37 0 1.465 0.005 0.000 7.000 0.000 C2 C3 #5 C4 #6 H1 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000 C2 C3 #5 C12 #14 H12 37 37 1 5 0 -53.294 -0.258 0.000 -0.420 0.391 C2 C3 #5 C12 #14 H13 37 37 1 5 0 68.195 -0.344 0.000 -0.420 0.391 C2 C3 #5 C12 #14 H14 37 37 1 5 0 -172.239 0.008 0.000 -0.420 0.391 C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.140 0.010 0.000 7.000 0.000 C3 C2 #4 C1 #3 C7 37 37 37 1 0 179.665 0.000 0.000 7.000 0.000 C3 C2 #4 C11 #13 H9 37 37 1 5 0 -143.440 0.112 0.000 -0.420 0.391 C3 C2 #4 C11 #13 H10 37 37 1 5 0 -25.484 0.164 0.000 -0.420 0.391 C3 C2 #4 C11 #13 H11 37 37 1 5 0 95.501 -0.165 0.000 -0.420 0.391 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H2 37 37 37 5 0 178.908 0.003 0.000 7.000 0.000 C4 C3 #5 C2 #4 C11 37 37 37 1 0 -179.101 0.002 0.000 7.000 0.000 C4 C3 #5 C12 #14 H12 37 37 1 5 0 126.848 0.110 0.000 -0.420 0.391 C4 C3 #5 C12 #14 H13 37 37 1 5 0 -111.664 0.010 0.000 -0.420 0.391 C4 C3 #5 C12 #14 H14 37 37 1 5 0 7.903 0.367 0.000 -0.420 0.391 C4 C5 #7 C6 #8 H15 37 37 37 5 0 178.890 0.003 0.000 7.000 0.000 C5 C4 #6 C3 #5 C12 37 37 37 1 0 -178.673 0.004 0.000 7.000 0.000 C5 C6 #8 C1 #3 C7 37 37 37 1 0 -178.316 0.006 0.000 7.000 0.000 C6 C1 #3 C2 #4 C11 37 37 37 1 0 178.692 0.004 0.000 7.000 0.000 C6 C1 #3 C7 #9 C8 37 37 1 78 0 90.841 0.104 0.000 0.000 0.200 C6 C1 #3 C7 #9 H7 37 37 1 5 0 -146.162 0.104 0.000 -0.420 0.391 C6 C1 #3 C7 #9 H8 37 37 1 5 0 -29.793 0.094 0.000 -0.420 0.391 C6 C5 #7 C4 #6 H1 37 37 37 5 0 -178.814 0.003 0.000 7.000 0.000 C7 C1 #3 C2 #4 C11 1 37 37 1 0 -3.783 0.030 0.000 7.000 0.000 C7 C1 #3 C6 #8 H15 1 37 37 5 0 2.382 0.012 0.000 7.000 0.000 C7 C8 #10 N1 #1 C9 1 78 81 80 0 -179.994 0.000 0.000 4.000 0.000 C7 C8 #10 N1 #1 H3 1 78 81 36 0 0.080 0.000 0.000 4.000 0.000 C7 C8 #10 C10 #12 H6 1 78 78 5 0 0.019 0.000 0.000 7.000 0.000 C8 N1 #1 C9 #11 H4 78 81 80 5 0 179.984 0.000 0.000 4.000 0.000 C8 C10 #12 N2 #2 C9 78 78 81 80 0 -0.007 0.000 0.000 4.000 0.000 C8 C10 #12 N2 #2 H5 78 78 81 36 0 -179.966 0.000 0.000 4.000 0.000 C9 N1 #1 C8 #10 C10 80 81 78 78 0 0.029 0.000 0.000 4.000 0.000 C9 N2 #2 C10 #12 H6 80 81 78 5 0 179.987 0.000 0.000 4.000 0.000 C10 N2 #2 C9 #11 H4 78 81 80 5 0 -179.992 0.000 0.000 4.000 0.000 C10 C8 #10 N1 #1 H3 78 78 81 36 0 -179.897 0.000 0.000 4.000 0.000 C10 C8 #10 C7 #9 H7 78 78 1 5 0 55.261 0.000 0.000 0.000 0.000 C10 C8 #10 C7 #9 H8 78 78 1 5 0 -59.300 0.000 0.000 0.000 0.000 C11 C2 #4 C3 #5 C12 1 37 37 1 0 1.043 0.002 0.000 7.000 0.000 C12 C3 #5 C4 #6 H1 1 37 37 5 0 0.155 0.000 0.000 7.000 0.000 H1 C4 #6 C5 #7 H2 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000 H2 C5 #7 C6 #8 H15 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000 H3 N1 #1 C9 #11 H4 36 81 80 5 0 -0.091 0.000 0.000 4.000 0.000 H4 C9 #11 N2 #2 H5 5 80 81 36 0 -0.033 0.000 0.000 4.000 0.000 H5 N2 #2 C10 #12 H6 36 81 78 5 0 0.028 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.2426 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 56.222 22.434 49.165 -26.731 33.657 0.131 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 N1 #1 2.884 1.517 2.541 -1.024 8.528 3.975 0.064 C2 #4 N1 #1 3.477 0.029 0.336 -0.307 9.458 3.975 0.064 C3 #5 N1 #1 4.455 -0.046 0.015 -0.061 7.405 3.975 0.064 C4 #6 C1 #3 2.802 3.866 5.690 -1.823 1.880 4.193 0.068 C5 #7 N1 #1 4.430 -0.047 0.016 -0.063 7.783 3.975 0.064 C5 #7 C2 #4 2.820 3.624 5.373 -1.749 1.868 4.193 0.068 C6 #8 N1 #1 3.481 0.027 0.332 -0.305 9.876 3.975 0.064 C6 #8 C3 #5 2.802 3.861 5.682 -1.822 1.880 4.193 0.068 C7 #9 N2 #2 3.685 -0.065 0.107 -0.172 -14.542 3.819 0.068 C7 #9 C3 #5 3.855 -0.057 0.134 -0.191 -2.851 4.075 0.067 C7 #9 C4 #6 4.315 -0.060 0.032 -0.091 -3.555 4.075 0.067 C7 #9 C5 #7 3.795 -0.049 0.163 -0.212 -3.027 4.075 0.067 C8 #10 C2 #4 3.364 0.384 0.950 -0.567 -1.905 4.193 0.068 C8 #10 C3 #5 4.604 -0.053 0.020 -0.073 -1.864 4.193 0.068 C8 #10 C5 #7 4.553 -0.056 0.023 -0.079 -1.970 4.193 0.068 C8 #10 C6 #8 3.326 0.465 1.075 -0.609 -2.014 4.193 0.068 C9 #11 C1 #3 4.207 -0.063 0.041 -0.104 -7.276 4.055 0.066 C9 #11 C7 #9 3.677 -0.055 0.149 -0.204 13.529 3.914 0.068 C10 #12 C1 #3 3.850 -0.039 0.198 -0.237 -1.833 4.193 0.068 C10 #12 C2 #4 4.665 -0.050 0.017 -0.067 -2.021 4.193 0.068 C10 #12 C6 #8 4.624 -0.052 0.019 -0.071 -2.132 4.193 0.068 C11 #13 N1 #1 3.850 -0.068 0.062 -0.129 -8.553 3.819 0.068 C11 #13 C4 #6 3.823 -0.053 0.149 -0.202 -1.384 4.075 0.067 C11 #13 C5 #7 4.331 -0.059 0.030 -0.089 -1.632 4.075 0.067 C11 #13 C6 #8 3.832 -0.054 0.144 -0.199 -1.381 4.075 0.067 C11 #13 C7 #9 3.007 0.827 1.604 -0.778 3.641 3.938 0.068 C11 #13 C8 #10 3.601 0.010 0.308 -0.298 2.375 4.075 0.067 C11 #13 C10 #12 4.648 -0.044 0.012 -0.056 2.028 4.075 0.067 C12 #14 C1 #3 3.845 -0.056 0.139 -0.194 -1.317 4.075 0.067 C12 #14 C5 #7 3.789 -0.048 0.166 -0.214 -1.396 4.075 0.067 C12 #14 C6 #8 4.309 -0.060 0.032 -0.092 -1.640 4.075 0.067 C12 #14 C11 #13 2.977 0.948 1.777 -0.829 1.694 3.938 0.068 H1 #15 C1 #3 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H1 #15 C2 #4 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025 H1 #15 C6 #8 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025 H1 #15 C12 #14 2.692 0.453 0.820 -0.368 1.955 3.599 0.028 H2 #16 C1 #3 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H2 #16 C2 #4 3.908 -0.024 0.017 -0.040 -1.806 3.793 0.025 H2 #16 C3 #5 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H2 #16 H1 #15 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H3 #17 N2 #2 3.120 -0.036 0.040 -0.076 -24.751 3.146 0.036 H3 #17 C1 #3 2.594 0.393 0.757 -0.364 -8.111 3.403 0.031 H3 #17 C2 #4 2.995 0.009 0.153 -0.144 -7.043 3.403 0.031 H3 #17 C6 #8 3.026 0.000 0.135 -0.135 -7.287 3.403 0.031 H3 #17 C7 #9 2.832 0.028 0.198 -0.170 12.112 3.276 0.033 H3 #17 C10 #12 3.175 -0.023 0.075 -0.099 6.951 3.403 0.031 H4 #18 C8 #10 3.303 0.015 0.136 -0.121 2.028 3.793 0.025 H4 #18 C10 #12 3.279 0.021 0.148 -0.127 2.245 3.793 0.025 H4 #18 H3 #17 2.564 -0.012 0.061 -0.074 6.430 2.792 0.021 H5 #19 N1 #1 3.114 -0.036 0.041 -0.077 -24.795 3.146 0.036 H5 #19 C8 #10 3.199 -0.025 0.068 -0.094 6.277 3.403 0.031 H5 #19 H4 #18 2.557 -0.011 0.064 -0.075 6.448 2.792 0.021 H6 #20 N1 #1 3.261 -0.030 0.058 -0.088 -7.898 3.409 0.033 H6 #20 C7 #9 3.123 0.020 0.162 -0.141 3.668 3.599 0.028 H6 #20 C9 #11 3.224 -0.010 0.100 -0.110 7.416 3.563 0.029 H6 #20 H5 #19 2.485 0.000 0.090 -0.090 6.633 2.792 0.021 H7 #21 N1 #1 3.274 -0.031 0.055 -0.085 0.000 3.409 0.033 H7 #21 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H7 #21 C6 #8 3.356 0.003 0.112 -0.109 0.000 3.793 0.025 H7 #21 C10 #12 2.916 0.273 0.544 -0.270 0.000 3.793 0.025 H7 #21 C11 #13 2.680 0.480 0.858 -0.379 0.000 3.599 0.028 H8 #22 N1 #1 3.239 -0.029 0.063 -0.091 0.000 3.409 0.033 H8 #22 C2 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025 H8 #22 C5 #7 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H8 #22 C6 #8 2.615 1.020 1.561 -0.541 0.000 3.793 0.025 H8 #22 C10 #12 2.918 0.270 0.538 -0.269 0.000 3.793 0.025 H9 #23 N1 #1 3.216 -0.027 0.068 -0.096 0.000 3.409 0.033 H9 #23 C1 #3 2.749 0.588 0.982 -0.394 0.000 3.793 0.025 H9 #23 C3 #5 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025 H9 #23 C7 #9 2.712 0.410 0.761 -0.351 0.000 3.599 0.028 H9 #23 C8 #10 2.925 0.260 0.525 -0.265 0.000 3.793 0.025 H9 #23 C10 #12 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H9 #23 H7 #21 2.340 0.165 0.367 -0.202 0.000 2.970 0.022 H10 #24 C1 #3 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025 H10 #24 C3 #5 2.691 0.749 1.200 -0.451 0.000 3.793 0.025 H10 #24 C12 #14 2.575 0.776 1.265 -0.488 0.000 3.599 0.028 H11 #25 C1 #3 2.991 0.186 0.416 -0.230 0.000 3.793 0.025 H11 #25 C3 #5 3.085 0.108 0.296 -0.188 0.000 3.793 0.025 H11 #25 C7 #9 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028 H11 #25 C12 #14 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H11 #25 H7 #21 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022 H12 #26 C2 #4 2.831 0.408 0.735 -0.327 0.000 3.793 0.025 H12 #26 C4 #6 3.259 0.027 0.159 -0.132 0.000 3.793 0.025 H12 #26 C11 #13 2.848 0.200 0.456 -0.256 0.000 3.599 0.028 H12 #26 H10 #24 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H12 #26 H11 #25 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022 H13 #27 C2 #4 2.922 0.264 0.531 -0.266 0.000 3.793 0.025 H13 #27 C4 #6 3.164 0.063 0.223 -0.160 0.000 3.793 0.025 H13 #27 C11 #13 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H13 #27 H10 #24 2.365 0.138 0.327 -0.189 0.000 2.970 0.022 H14 #28 C2 #4 3.463 -0.012 0.077 -0.089 0.000 3.793 0.025 H14 #28 C4 #6 2.586 1.147 1.729 -0.582 0.000 3.793 0.025 H14 #28 C5 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025 H14 #28 H1 #15 2.316 0.193 0.410 -0.216 0.000 2.970 0.022 H15 #29 N1 #1 3.685 -0.027 0.012 -0.039 -9.337 3.409 0.033 H15 #29 C2 #4 3.437 -0.009 0.084 -0.093 -1.537 3.793 0.025 H15 #29 C3 #5 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H15 #29 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H15 #29 C7 #9 2.702 0.431 0.790 -0.359 4.229 3.599 0.028 H15 #29 C8 #10 3.404 -0.005 0.095 -0.100 2.625 3.793 0.025 H15 #29 H2 #16 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H15 #29 H8 #22 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUCDAF RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1 C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5 H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5 H121 #25 5 H122 #26 5 H123 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC H121 #25 HC H122 #26 HC H123 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518 C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143 C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100 H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000 H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 62.58536 Bond Stretching 4.44631 Angle Bending 4.14799 Out-of-Plane Bending 0.03832 Stretch-Bend 1.09481 Bond Torsion Rotatable Bonds 1.96132 Ring Bonds 6.27616 Total Torsion 8.23749 Nonbonded vdW Repulsion 62.14197 vdW Attraction -32.78995 Net vdW 29.35203 Electrostatic 15.26841 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 1 0 1.426 1.418 0.008 0.021 5.047 O1 #1 H101 #21 6 21 0 0.975 0.972 0.003 0.005 7.794 O2 #2 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556 O2 #2 C3 #6 6 22 0 1.446 1.433 0.013 0.054 4.556 O3 #3 C4 #7 7 3 0 1.224 1.222 0.002 0.002 12.950 C1 #4 C2 #5 1 22 0 1.507 1.482 0.025 0.181 4.286 C1 #4 C9 #12 1 37 0 1.537 1.486 0.051 0.853 4.957 C1 #4 C11 #14 1 1 0 1.536 1.508 0.028 0.234 4.258 C2 #5 C3 #6 22 22 0 1.492 1.499 -0.007 0.016 3.969 C2 #5 H2 #16 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #6 C4 #7 22 3 0 1.471 1.465 0.006 0.011 4.593 C3 #6 H3 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #7 C10 #13 3 37 1 1.485 1.457 0.028 0.244 4.488 C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573 C5 #8 C10 #13 37 37 0 1.403 1.374 0.029 0.311 5.573 C5 #8 H5 #18 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #9 C7 #10 37 37 0 1.390 1.374 0.016 0.104 5.573 C6 #9 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #10 C8 #11 37 37 0 1.410 1.374 0.036 0.486 5.573 C7 #10 H7 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C8 #11 C9 #12 37 37 0 1.424 1.374 0.050 0.906 5.573 C8 #11 C12 #15 37 1 0 1.509 1.486 0.023 0.187 4.957 C9 #12 C10 #13 37 37 0 1.419 1.374 0.045 0.729 5.573 C11 #14 H111 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H112 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #15 H121 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H122 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766 C12 #15 H123 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 4.4463 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H101 1 6 21 0 105.893 106.503 -0.610 0.006 0.793 C2 O2 #2 C3 22 6 22 3 62.348 58.680 3.668 0.070 0.242 O1 C1 #4 C2 6 1 22 0 105.492 108.913 -3.421 0.338 1.287 O1 C1 #4 C9 6 1 37 0 110.710 107.978 2.732 0.141 0.878 O1 C1 #4 C11 6 1 1 0 108.452 108.133 0.319 0.002 0.992 C2 C1 #4 C9 22 1 37 0 113.878 108.586 5.292 0.613 1.037 C2 C1 #4 C11 22 1 1 0 108.337 110.125 -1.788 0.071 1.001 C9 C1 #4 C11 37 1 1 0 109.763 108.617 1.146 0.022 0.756 O2 C2 #5 C1 6 22 1 0 116.025 113.545 2.480 0.156 1.179 O2 C2 #5 C3 6 22 22 3 59.167 60.711 -1.544 0.011 0.205 O2 C2 #5 H2 6 22 5 0 116.944 117.836 -0.892 0.012 0.683 C1 C2 #5 C3 1 22 22 0 120.700 118.246 2.454 0.113 0.871 C1 C2 #5 H2 1 22 5 0 113.692 111.788 1.904 0.047 0.604 C3 C2 #5 H2 22 22 5 0 119.357 117.875 1.482 0.028 0.583 O2 C3 #6 C2 6 22 22 3 58.485 60.711 -2.226 0.023 0.205 O2 C3 #6 C4 6 22 3 0 114.844 113.646 1.198 0.037 1.184 O2 C3 #6 H3 6 22 5 0 117.161 117.836 -0.675 0.007 0.683 C2 C3 #6 C4 22 22 3 0 119.075 119.252 -0.177 0.001 0.861 C2 C3 #6 H3 22 22 5 0 118.311 117.875 0.436 0.002 0.583 C4 C3 #6 H3 3 22 5 0 116.256 116.738 -0.482 0.003 0.559 O3 C4 #7 C3 7 3 22 0 120.151 121.851 -1.700 0.070 1.093 O3 C4 #7 C10 7 3 37 1 122.209 119.968 2.241 0.080 0.734 C3 C4 #7 C10 22 3 37 1 117.640 114.995 2.645 0.141 0.940 C6 C5 #8 C10 37 37 37 0 120.183 119.977 0.206 0.001 0.669 C6 C5 #8 H5 37 37 5 0 119.381 120.571 -1.190 0.018 0.563 C10 C5 #8 H5 37 37 5 0 120.430 120.571 -0.141 0.000 0.563 C5 C6 #9 C7 37 37 37 0 119.528 119.977 -0.449 0.003 0.669 C5 C6 #9 H6 37 37 5 0 120.208 120.571 -0.363 0.002 0.563 C7 C6 #9 H6 37 37 5 0 120.262 120.571 -0.309 0.001 0.563 C6 C7 #10 C8 37 37 37 0 121.462 119.977 1.485 0.032 0.669 C6 C7 #10 H7 37 37 5 0 118.368 120.571 -2.203 0.061 0.563 C8 C7 #10 H7 37 37 5 0 120.170 120.571 -0.401 0.002 0.563 C7 C8 #11 C9 37 37 37 0 119.804 119.977 -0.173 0.000 0.669 C7 C8 #11 C12 37 37 1 0 116.532 120.419 -3.887 0.273 0.803 C9 C8 #11 C12 37 37 1 0 123.632 120.419 3.213 0.178 0.803 C1 C9 #12 C8 1 37 37 0 122.384 120.419 1.965 0.067 0.803 C1 C9 #12 C10 1 37 37 0 120.146 120.419 -0.273 0.001 0.803 C8 C9 #12 C10 37 37 37 0 117.371 119.977 -2.606 0.101 0.669 C4 C10 #13 C5 3 37 37 1 116.599 114.475 2.124 0.078 0.798 C4 C10 #13 C9 3 37 37 1 121.747 114.475 7.272 0.878 0.798 C5 C10 #13 C9 37 37 37 0 121.637 119.977 1.660 0.040 0.669 C1 C11 #14 H111 1 1 5 0 112.395 110.549 1.846 0.047 0.636 C1 C11 #14 H112 1 1 5 0 110.789 110.549 0.240 0.001 0.636 C1 C11 #14 H113 1 1 5 0 111.496 110.549 0.947 0.012 0.636 H111 C11 #14 H112 5 1 5 0 106.220 108.836 -2.616 0.079 0.516 H111 C11 #14 H113 5 1 5 0 107.785 108.836 -1.051 0.013 0.516 H112 C11 #14 H113 5 1 5 0 107.899 108.836 -0.937 0.010 0.516 C8 C12 #15 H121 37 1 5 0 110.096 109.491 0.605 0.005 0.627 C8 C12 #15 H122 37 1 5 0 111.969 109.491 2.478 0.083 0.627 C8 C12 #15 H123 37 1 5 0 111.206 109.491 1.715 0.040 0.627 H121 C12 #15 H122 5 1 5 0 109.961 108.836 1.125 0.014 0.516 H121 C12 #15 H123 5 1 5 0 107.430 108.836 -1.406 0.023 0.516 H122 C12 #15 H123 5 1 5 0 106.010 108.836 -2.826 0.092 0.516 TOTAL ANGLE STRAIN ENERGY = 4.1480 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H101 1 6 21 0 105.893 -0.610 0.008 -0.003 0.256 H101 O1 #1 C1 21 6 1 0 105.893 -0.610 0.003 -0.001 0.143 C2 O2 #2 C3 22 6 22 5 62.348 3.668 0.003 0.007 0.300 C3 O2 #2 C2 22 6 22 5 62.348 3.668 0.013 0.036 0.300 O1 C1 #4 C2 6 1 22 0 105.492 -3.421 0.008 -0.020 0.300 C2 C1 #4 O1 22 1 6 0 105.492 -3.421 0.025 -0.064 0.300 O1 C1 #4 C9 6 1 37 0 110.710 2.732 0.008 0.016 0.310 C9 C1 #4 O1 37 1 6 0 110.710 2.732 0.051 0.056 0.160 O1 C1 #4 C11 6 1 1 0 108.452 0.319 0.008 0.003 0.417 C11 C1 #4 O1 1 1 6 0 108.452 0.319 0.028 0.004 0.173 C2 C1 #4 C9 22 1 37 0 113.878 5.292 0.025 0.099 0.300 C9 C1 #4 C2 37 1 22 0 113.878 5.292 0.051 0.205 0.300 C2 C1 #4 C11 22 1 1 0 108.337 -1.788 0.025 -0.034 0.300 C11 C1 #4 C2 1 1 22 0 108.337 -1.788 0.028 -0.038 0.300 C9 C1 #4 C11 37 1 1 0 109.763 1.146 0.051 0.039 0.260 C11 C1 #4 C9 1 1 37 0 109.763 1.146 0.028 0.012 0.152 O2 C2 #5 C1 6 22 1 0 116.025 2.480 0.003 0.005 0.300 C1 C2 #5 O2 1 22 6 0 116.025 2.480 0.025 0.046 0.300 O2 C2 #5 C3 6 22 22 5 59.167 -1.544 0.003 -0.003 0.300 C3 C2 #5 O2 22 22 6 5 59.167 -1.544 -0.007 0.009 0.300 O2 C2 #5 H2 6 22 5 0 116.944 -0.892 0.003 -0.002 0.300 H2 C2 #5 O2 5 22 6 0 116.944 -0.892 0.000 0.000 0.100 C1 C2 #5 C3 1 22 22 0 120.700 2.454 0.025 0.031 0.199 C3 C2 #5 C1 22 22 1 0 120.700 2.454 -0.007 -0.002 0.039 C1 C2 #5 H2 1 22 5 0 113.692 1.904 0.025 0.008 0.067 H2 C2 #5 C1 5 22 1 0 113.692 1.904 0.000 0.000 0.174 C3 C2 #5 H2 22 22 5 0 119.357 1.482 -0.007 -0.003 0.108 H2 C2 #5 C3 5 22 22 0 119.357 1.482 0.000 0.000 0.181 O2 C3 #6 C2 6 22 22 5 58.485 -2.226 0.013 -0.022 0.300 C2 C3 #6 O2 22 22 6 5 58.485 -2.226 -0.007 0.012 0.300 O2 C3 #6 C4 6 22 3 0 114.844 1.198 0.013 0.012 0.300 C4 C3 #6 O2 3 22 6 0 114.844 1.198 0.006 0.005 0.300 O2 C3 #6 H3 6 22 5 0 117.161 -0.675 0.013 -0.007 0.300 H3 C3 #6 O2 5 22 6 0 117.161 -0.675 0.001 0.000 0.100 C2 C3 #6 C4 22 22 3 0 119.075 -0.177 -0.007 0.001 0.300 C4 C3 #6 C2 3 22 22 0 119.075 -0.177 0.006 -0.001 0.300 C2 C3 #6 H3 22 22 5 0 118.311 0.436 -0.007 -0.001 0.108 H3 C3 #6 C2 5 22 22 0 118.311 0.436 0.001 0.000 0.181 C4 C3 #6 H3 3 22 5 0 116.256 -0.482 0.006 -0.002 0.300 H3 C3 #6 C4 5 22 3 0 116.256 -0.482 0.001 0.000 0.100 O3 C4 #7 C3 7 3 22 0 120.151 -1.700 0.002 -0.002 0.300 C3 C4 #7 O3 22 3 7 0 120.151 -1.700 0.006 -0.007 0.300 O3 C4 #7 C10 7 3 37 2 122.209 2.241 0.002 0.006 0.707 C10 C4 #7 O3 37 3 7 2 122.209 2.241 0.028 0.001 0.007 C3 C4 #7 C10 22 3 37 2 117.640 2.645 0.006 0.011 0.300 C10 C4 #7 C3 37 3 22 2 117.640 2.645 0.028 0.056 0.300 C6 C5 #8 C10 37 37 37 0 120.183 0.206 0.013 -0.003 -0.411 C10 C5 #8 C6 37 37 37 0 120.183 0.206 0.029 -0.006 -0.411 C6 C5 #8 H5 37 37 5 0 119.381 -1.190 0.013 -0.010 0.250 H5 C5 #8 C6 5 37 37 0 119.381 -1.190 0.005 -0.004 0.279 C10 C5 #8 H5 37 37 5 0 120.430 -0.141 0.029 -0.003 0.250 H5 C5 #8 C10 5 37 37 0 120.430 -0.141 0.005 0.000 0.279 C5 C6 #9 C7 37 37 37 0 119.528 -0.449 0.013 0.006 -0.411 C7 C6 #9 C5 37 37 37 0 119.528 -0.449 0.016 0.008 -0.411 C5 C6 #9 H6 37 37 5 0 120.208 -0.363 0.013 -0.003 0.250 H6 C6 #9 C5 5 37 37 0 120.208 -0.363 0.003 -0.001 0.279 C7 C6 #9 H6 37 37 5 0 120.262 -0.309 0.016 -0.003 0.250 H6 C6 #9 C7 5 37 37 0 120.262 -0.309 0.003 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 121.462 1.485 0.016 -0.025 -0.411 C8 C7 #10 C6 37 37 37 0 121.462 1.485 0.036 -0.055 -0.411 C6 C7 #10 H7 37 37 5 0 118.368 -2.203 0.016 -0.023 0.250 H7 C7 #10 C6 5 37 37 0 118.368 -2.203 0.005 -0.008 0.279 C8 C7 #10 H7 37 37 5 0 120.170 -0.401 0.036 -0.009 0.250 H7 C7 #10 C8 5 37 37 0 120.170 -0.401 0.005 -0.002 0.279 C7 C8 #11 C9 37 37 37 0 119.804 -0.173 0.036 0.006 -0.411 C9 C8 #11 C7 37 37 37 0 119.804 -0.173 0.050 0.009 -0.411 C7 C8 #11 C12 37 37 1 0 116.532 -3.887 0.036 -0.110 0.311 C12 C8 #11 C7 1 37 37 0 116.532 -3.887 0.023 -0.111 0.485 C9 C8 #11 C12 37 37 1 0 123.632 3.213 0.050 0.125 0.311 C12 C8 #11 C9 1 37 37 0 123.632 3.213 0.023 0.092 0.485 C1 C9 #12 C8 1 37 37 0 122.384 1.965 0.051 0.123 0.485 C8 C9 #12 C1 37 37 1 0 122.384 1.965 0.050 0.077 0.311 C1 C9 #12 C10 1 37 37 0 120.146 -0.273 0.051 -0.017 0.485 C10 C9 #12 C1 37 37 1 0 120.146 -0.273 0.045 -0.010 0.311 C8 C9 #12 C10 37 37 37 0 117.371 -2.606 0.050 0.134 -0.411 C10 C9 #12 C8 37 37 37 0 117.371 -2.606 0.045 0.120 -0.411 C4 C10 #13 C5 3 37 37 1 116.599 2.124 0.028 0.027 0.179 C5 C10 #13 C4 37 37 3 1 116.599 2.124 0.029 0.033 0.217 C4 C10 #13 C9 3 37 37 1 121.747 7.272 0.028 0.092 0.179 C9 C10 #13 C4 37 37 3 1 121.747 7.272 0.045 0.177 0.217 C5 C10 #13 C9 37 37 37 0 121.637 1.660 0.029 -0.049 -0.411 C9 C10 #13 C5 37 37 37 0 121.637 1.660 0.045 -0.076 -0.411 C1 C11 #14 H111 1 1 5 0 112.395 1.846 0.028 0.030 0.227 H111 C11 #14 C1 5 1 1 0 112.395 1.846 0.001 0.000 0.070 C1 C11 #14 H112 1 1 5 0 110.789 0.240 0.028 0.004 0.227 H112 C11 #14 C1 5 1 1 0 110.789 0.240 0.004 0.000 0.070 C1 C11 #14 H113 1 1 5 0 111.496 0.947 0.028 0.015 0.227 H113 C11 #14 C1 5 1 1 0 111.496 0.947 0.003 0.001 0.070 H111 C11 #14 H112 5 1 5 0 106.220 -2.616 0.001 -0.001 0.115 H112 C11 #14 H111 5 1 5 0 106.220 -2.616 0.004 -0.003 0.115 H111 C11 #14 H113 5 1 5 0 107.785 -1.051 0.001 0.000 0.115 H113 C11 #14 H111 5 1 5 0 107.785 -1.051 0.003 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 107.899 -0.937 0.004 -0.001 0.115 H113 C11 #14 H112 5 1 5 0 107.899 -0.937 0.003 -0.001 0.115 C8 C12 #15 H121 37 1 5 0 110.096 0.605 0.023 0.010 0.287 H121 C12 #15 C8 5 1 37 0 110.096 0.605 0.001 0.000 0.074 C8 C12 #15 H122 37 1 5 0 111.969 2.478 0.023 0.042 0.287 H122 C12 #15 C8 5 1 37 0 111.969 2.478 -0.001 -0.001 0.074 C8 C12 #15 H123 37 1 5 0 111.206 1.715 0.023 0.029 0.287 H123 C12 #15 C8 5 1 37 0 111.206 1.715 0.003 0.001 0.074 H121 C12 #15 H122 5 1 5 0 109.961 1.125 0.001 0.000 0.115 H122 C12 #15 H121 5 1 5 0 109.961 1.125 -0.001 0.000 0.115 H121 C12 #15 H123 5 1 5 0 107.430 -1.406 0.001 -0.001 0.115 H123 C12 #15 H121 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115 H122 C12 #15 H123 5 1 5 0 106.010 -2.826 -0.001 0.001 0.115 H123 C12 #15 H122 5 1 5 0 106.010 -2.826 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0948 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C4 C3 C10 #13 7 3 22 37 0.203 0.000 0.130 O3 C4 C10 C3 #6 7 3 37 22 -0.208 0.000 0.130 C3 C4 C10 O3 #3 22 3 37 7 0.198 0.000 0.130 C6 C5 C10 H5 #18 37 37 37 5 -0.770 0.000 0.015 C6 C5 H5 C10 #13 37 37 5 37 0.764 0.000 0.015 C10 C5 H5 C6 #9 37 37 5 37 -0.772 0.000 0.015 C5 C6 C7 H6 #19 37 37 37 5 0.417 0.000 0.015 C5 C6 H6 C7 #10 37 37 5 37 -0.420 0.000 0.015 C7 C6 H6 C5 #8 37 37 5 37 0.420 0.000 0.015 C6 C7 C8 H7 #20 37 37 37 5 -0.295 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 0.286 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 -0.291 0.000 0.015 C7 C8 C9 C12 #15 37 37 37 1 1.791 0.003 0.040 C7 C8 C12 C9 #12 37 37 1 37 -1.737 0.003 0.040 C9 C8 C12 C7 #10 37 37 1 37 1.867 0.003 0.040 C1 C9 C8 C10 #13 1 37 37 37 -3.208 0.009 0.040 C1 C9 C10 C8 #11 1 37 37 37 3.132 0.009 0.040 C8 C9 C10 C1 #4 37 37 37 1 -3.050 0.008 0.040 C4 C10 C5 C9 #12 3 37 37 37 -1.220 0.001 0.027 C4 C10 C9 C5 #8 3 37 37 37 1.283 0.001 0.027 C5 C10 C9 C4 #7 37 37 37 3 -1.282 0.001 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 O2 6 1 22 6 0 75.405 0.036 0.000 0.000 0.236 O1 C1 #4 C2 #5 C3 6 1 22 22 0 143.478 0.158 0.000 0.000 0.236 O1 C1 #4 C2 #5 H2 6 1 22 5 0 -64.494 0.003 0.000 0.000 0.236 O1 C1 #4 C9 #12 C8 6 1 37 37 0 40.688 0.035 0.000 0.000 0.150 O1 C1 #4 C9 #12 C10 6 1 37 37 0 -143.022 0.102 0.000 0.000 0.150 O1 C1 #4 C11 #14 H111 6 1 1 5 0 -62.934 0.376 -0.654 1.072 0.279 O1 C1 #4 C11 #14 H112 6 1 1 5 0 55.724 0.224 -0.654 1.072 0.279 O1 C1 #4 C11 #14 H113 6 1 1 5 0 175.912 0.008 -0.654 1.072 0.279 O2 C2 #5 C1 #4 C9 6 22 1 37 0 -46.197 0.029 0.000 0.000 0.236 O2 C2 #5 C1 #4 C11 6 22 1 1 0 -168.627 0.020 0.000 0.000 0.236 O2 C2 #5 C3 #6 C4 6 22 22 3 0 102.883 0.192 0.000 0.000 0.236 O2 C2 #5 C3 #6 H3 6 22 22 5 0 -106.136 0.206 0.000 0.000 0.236 O2 C3 #6 C2 #5 C1 6 22 22 1 0 -103.878 0.196 0.000 0.000 0.236 O2 C3 #6 C2 #5 H2 6 22 22 5 0 105.647 0.204 0.000 0.000 0.236 O2 C3 #6 C4 #7 O3 6 22 3 7 0 -132.176 0.580 0.000 0.400 0.400 O2 C3 #6 C4 #7 C10 6 22 3 37 2 47.595 0.000 0.000 0.000 0.000 O3 C4 #7 C3 #6 C2 7 3 22 22 0 161.506 0.127 0.000 0.400 0.400 O3 C4 #7 C3 #6 H3 7 3 22 5 0 9.944 0.385 0.000 0.400 0.400 O3 C4 #7 C10 #13 C5 7 3 37 37 1 17.799 0.211 0.000 2.256 0.000 O3 C4 #7 C10 #13 C9 7 3 37 37 1 -163.636 0.179 0.000 2.256 0.000 C1 C2 #5 O2 #2 C3 1 22 6 22 0 111.730 0.207 0.000 0.000 0.217 C1 C2 #5 C3 #6 C4 1 22 22 3 0 -0.994 0.236 0.000 0.000 0.236 C1 C2 #5 C3 #6 H3 1 22 22 5 0 149.987 0.118 0.000 0.000 0.236 C1 C9 #12 C8 #11 C7 1 37 37 37 0 176.849 0.021 0.000 7.000 0.000 C1 C9 #12 C8 #11 C12 1 37 37 1 0 -5.303 0.060 0.000 7.000 0.000 C1 C9 #12 C10 #13 C4 1 37 37 3 0 5.707 0.069 0.000 7.000 0.000 C1 C9 #12 C10 #13 C5 1 37 37 37 0 -175.800 0.038 0.000 7.000 0.000 C2 O2 #2 C3 #6 C4 22 6 22 3 0 -110.138 0.203 0.000 0.000 0.217 C2 O2 #2 C3 #6 H3 22 6 22 5 0 108.099 0.197 0.000 0.000 0.217 C2 C1 #4 O1 #1 H101 22 1 6 21 0 -64.980 0.003 0.000 0.000 0.200 C2 C1 #4 C9 #12 C8 22 1 37 37 0 159.350 0.053 0.000 0.000 0.200 C2 C1 #4 C9 #12 C10 22 1 37 37 0 -24.360 0.129 0.000 0.000 0.200 C2 C1 #4 C11 #14 H111 22 1 1 5 0 -176.965 0.002 0.000 0.000 0.300 C2 C1 #4 C11 #14 H112 22 1 1 5 0 -58.306 0.001 0.000 0.000 0.300 C2 C1 #4 C11 #14 H113 22 1 1 5 0 61.881 0.001 0.000 0.000 0.300 C2 C3 #6 C4 #7 C10 22 22 3 37 2 -18.724 0.000 0.000 0.000 0.000 C3 O2 #2 C2 #5 H2 22 6 22 5 0 -109.698 0.202 0.000 0.000 0.217 C3 C2 #5 C1 #4 C9 22 22 1 37 0 21.876 0.167 0.000 0.000 0.236 C3 C2 #5 C1 #4 C11 22 22 1 1 0 -100.554 0.180 0.000 0.000 0.236 C3 C4 #7 C10 #13 C5 22 3 37 37 1 -161.967 0.240 0.000 2.500 0.000 C3 C4 #7 C10 #13 C9 22 3 37 37 1 16.598 0.204 0.000 2.500 0.000 C4 C3 #6 C2 #5 H2 3 22 22 5 0 -151.470 0.109 0.000 0.000 0.236 C4 C10 #13 C5 #8 C6 3 37 37 37 0 177.561 0.013 0.000 7.000 0.000 C4 C10 #13 C5 #8 H5 3 37 37 5 0 -1.546 0.005 0.000 7.000 0.000 C4 C10 #13 C9 #12 C8 3 37 37 37 0 -177.821 0.010 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.985 0.002 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.351 0.001 0.000 7.000 0.000 C5 C10 #13 C9 #12 C8 37 37 37 37 0 0.672 0.001 0.000 7.000 0.000 C6 C5 #8 C10 #13 C9 37 37 37 37 0 -1.006 0.002 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -1.304 0.004 0.000 7.000 0.000 C6 C7 #10 C8 #11 C12 37 37 37 1 0 -179.302 0.001 0.000 7.000 0.000 C7 C6 #9 C5 #8 C10 37 37 37 37 0 0.167 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.283 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.462 0.000 0.000 7.000 0.000 C7 C8 #11 C12 #15 H121 37 37 1 5 0 102.820 -0.082 0.000 -0.420 0.391 C7 C8 #11 C12 #15 H122 37 37 1 5 0 -134.526 0.124 0.000 -0.420 0.391 C7 C8 #11 C12 #15 H123 37 37 1 5 0 -16.133 0.293 0.000 -0.420 0.391 C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000 C8 C9 #12 C1 #4 C11 37 37 1 1 0 -79.007 0.433 0.000 0.449 0.000 C9 C1 #4 O1 #1 H101 37 1 6 21 0 58.652 1.503 0.712 1.320 -0.507 C9 C1 #4 C2 #5 H2 37 1 22 5 0 173.904 0.006 0.000 0.000 0.236 C9 C1 #4 C11 #14 H111 37 1 1 5 0 58.131 0.001 0.000 0.000 0.389 C9 C1 #4 C11 #14 H112 37 1 1 5 0 176.789 0.003 0.000 0.000 0.389 C9 C1 #4 C11 #14 H113 37 1 1 5 0 -63.023 0.002 0.000 0.000 0.389 C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000 C9 C8 #11 C12 #15 H121 37 37 1 5 0 -75.093 -0.334 0.000 -0.420 0.391 C9 C8 #11 C12 #15 H122 37 37 1 5 0 47.561 -0.189 0.000 -0.420 0.391 C9 C8 #11 C12 #15 H123 37 37 1 5 0 165.954 0.026 0.000 -0.420 0.391 C9 C10 #13 C5 #8 H5 37 37 37 5 0 179.888 0.000 0.000 7.000 0.000 C10 C4 #7 C3 #6 H3 37 3 22 5 2 -170.286 0.000 0.000 0.000 0.000 C10 C5 #8 C6 #9 H6 37 37 37 5 0 -179.351 0.001 0.000 7.000 0.000 C10 C9 #12 C1 #4 C11 37 37 1 1 0 97.283 0.442 0.000 0.449 0.000 C10 C9 #12 C8 #11 C12 37 37 37 1 0 178.310 0.006 0.000 7.000 0.000 C11 C1 #4 O1 #1 H101 1 1 6 21 0 179.130 0.000 0.000 0.270 0.237 C11 C1 #4 C2 #5 H2 1 1 22 5 0 51.474 0.012 0.000 0.000 0.236 C12 C8 #11 C7 #10 H7 1 37 37 5 0 1.040 0.002 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 22 22 5 0 -0.489 0.236 0.000 0.000 0.236 H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.235 0.000 0.000 7.000 0.000 H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.167 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.2375 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.582 29.352 62.142 -32.790 15.268 1.961 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.999 0.151 0.614 -0.463 16.439 3.558 0.076 O3 #3 O2 #2 3.458 -0.075 0.098 -0.173 11.979 3.526 0.076 C1 #4 O3 #3 4.163 -0.050 0.017 -0.067 -23.294 3.747 0.067 C2 #5 O3 #3 3.651 -0.063 0.101 -0.164 1.803 3.776 0.066 C3 #6 O1 #1 3.658 -0.063 0.108 -0.172 -2.192 3.799 0.067 C4 #7 O1 #1 4.201 -0.051 0.018 -0.069 -25.696 3.799 0.067 C4 #7 C1 #4 2.976 1.033 1.897 -0.864 20.648 3.961 0.068 C5 #8 O2 #2 4.178 -0.056 0.029 -0.085 3.487 3.936 0.063 C5 #8 O3 #3 2.796 1.724 2.797 -1.072 7.481 3.916 0.061 C5 #8 C1 #4 3.863 -0.058 0.131 -0.188 -4.950 4.075 0.067 C5 #8 C2 #5 4.309 -0.061 0.035 -0.096 0.537 4.095 0.067 C5 #8 C3 #6 3.767 -0.040 0.190 -0.231 -0.470 4.095 0.067 C6 #9 O3 #3 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061 C6 #9 C1 #4 4.380 -0.057 0.026 -0.083 -5.831 4.075 0.067 C6 #9 C4 #7 3.745 -0.035 0.205 -0.240 -4.762 4.095 0.067 C7 #10 O1 #1 4.316 -0.050 0.019 -0.068 7.758 3.936 0.063 C7 #10 C1 #4 3.879 -0.059 0.124 -0.184 -4.930 4.075 0.067 C7 #10 C4 #7 4.260 -0.063 0.040 -0.103 -5.591 4.095 0.067 C8 #11 O1 #1 2.942 1.019 1.844 -0.825 8.122 3.936 0.063 C8 #11 O2 #2 4.196 -0.055 0.027 -0.082 3.322 3.936 0.063 C8 #11 C2 #5 3.862 -0.056 0.140 -0.196 0.429 4.095 0.067 C8 #11 C3 #6 4.348 -0.060 0.031 -0.090 -0.520 4.095 0.067 C8 #11 C4 #7 3.813 -0.049 0.164 -0.213 -4.476 4.095 0.067 C8 #11 C5 #8 2.810 3.757 5.547 -1.790 1.875 4.193 0.068 C9 #12 O2 #2 2.957 0.955 1.754 -0.799 3.518 3.936 0.063 C9 #12 O3 #3 3.639 -0.043 0.153 -0.197 5.523 3.916 0.061 C9 #12 C3 #6 2.938 1.798 2.943 -1.145 -0.574 4.095 0.067 C9 #12 C6 #9 2.844 3.332 4.990 -1.658 1.852 4.193 0.068 C10 #13 O1 #1 3.672 -0.047 0.150 -0.197 -3.923 3.936 0.063 C10 #13 O2 #2 2.963 0.927 1.714 -0.787 -2.109 3.936 0.063 C10 #13 C2 #5 2.916 1.959 3.161 -1.201 -0.340 4.095 0.067 C10 #13 C7 #10 2.777 4.208 6.135 -1.927 -1.139 4.193 0.068 C11 #14 O2 #2 3.787 -0.068 0.064 -0.132 0.000 3.771 0.068 C11 #14 C3 #6 3.468 0.028 0.350 -0.322 0.000 3.961 0.068 C11 #14 C4 #7 3.758 -0.059 0.132 -0.191 0.000 3.961 0.068 C11 #14 C5 #8 4.614 -0.046 0.013 -0.059 0.000 4.075 0.067 C11 #14 C7 #10 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067 C11 #14 C8 #11 3.290 0.336 0.870 -0.534 0.000 4.075 0.067 C11 #14 C10 #13 3.423 0.145 0.558 -0.414 0.000 4.075 0.067 C12 #15 O1 #1 2.801 1.200 2.131 -0.931 -11.367 3.771 0.068 C12 #15 C1 #4 3.086 0.565 1.224 -0.659 5.909 3.938 0.068 C12 #15 C2 #5 4.516 -0.045 0.012 -0.057 -0.491 3.961 0.068 C12 #15 C5 #8 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067 C12 #15 C6 #9 3.785 -0.047 0.168 -0.215 -1.398 4.075 0.067 C12 #15 C10 #13 3.849 -0.056 0.137 -0.193 0.790 4.075 0.067 C12 #15 C11 #14 3.542 -0.017 0.254 -0.270 0.000 3.938 0.068 H2 #16 O1 #1 2.663 0.206 0.504 -0.298 -6.243 3.325 0.035 H2 #16 C4 #7 3.488 -0.026 0.046 -0.072 3.406 3.633 0.027 H2 #16 C9 #12 3.508 -0.016 0.066 -0.082 -1.005 3.793 0.025 H2 #16 C10 #13 3.966 -0.023 0.014 -0.037 0.713 3.793 0.025 H2 #16 C11 #14 2.681 0.476 0.854 -0.377 0.000 3.599 0.028 H3 #17 O3 #3 2.572 0.299 0.649 -0.350 -5.415 3.280 0.036 H3 #17 C1 #4 3.525 -0.028 0.037 -0.064 3.612 3.599 0.028 H3 #17 C9 #12 3.990 -0.022 0.013 -0.035 -1.179 3.793 0.025 H3 #17 C10 #13 3.487 -0.014 0.071 -0.085 0.607 3.793 0.025 H3 #17 H2 #16 2.536 0.029 0.150 -0.121 0.963 2.970 0.022 H5 #18 O3 #3 2.491 0.477 0.907 -0.430 -11.174 3.280 0.036 H5 #18 C4 #7 2.648 0.612 1.037 -0.424 6.699 3.633 0.027 H5 #18 C7 #10 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025 H5 #18 C8 #11 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H5 #18 C9 #12 3.448 -0.011 0.081 -0.092 -1.533 3.793 0.025 H6 #19 C8 #11 3.426 -0.008 0.087 -0.095 -1.542 3.793 0.025 H6 #19 C9 #12 3.931 -0.023 0.016 -0.039 -1.795 3.793 0.025 H6 #19 C10 #13 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025 H6 #19 H5 #18 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #20 C5 #8 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025 H7 #20 C9 #12 3.442 -0.010 0.083 -0.093 -1.535 3.793 0.025 H7 #20 C10 #13 3.866 -0.024 0.019 -0.043 1.096 3.793 0.025 H7 #20 C12 #15 2.663 0.519 0.913 -0.394 1.976 3.599 0.028 H7 #20 H6 #19 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H101 #21 C2 #5 2.495 0.456 0.856 -0.400 -1.840 3.299 0.033 H101 #21 C8 #11 3.031 -0.001 0.132 -0.133 -6.186 3.403 0.031 H101 #21 C9 #12 2.558 0.473 0.870 -0.397 -5.481 3.403 0.031 H101 #21 C10 #13 3.635 -0.027 0.013 -0.041 3.107 3.403 0.031 H101 #21 C11 #14 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033 H101 #21 C12 #15 3.028 -0.022 0.089 -0.111 6.193 3.276 0.033 H111 #22 O1 #1 2.718 0.140 0.402 -0.261 0.000 3.325 0.035 H111 #22 C2 #5 3.442 -0.024 0.054 -0.078 0.000 3.633 0.027 H111 #22 C8 #11 3.057 0.128 0.327 -0.199 0.000 3.793 0.025 H111 #22 C9 #12 2.773 0.529 0.902 -0.373 0.000 3.793 0.025 H111 #22 C10 #13 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025 H111 #22 C12 #15 2.997 0.075 0.260 -0.184 0.000 3.599 0.028 H112 #23 O1 #1 2.640 0.239 0.554 -0.316 0.000 3.325 0.035 H112 #23 C2 #5 2.705 0.471 0.842 -0.371 0.000 3.633 0.027 H112 #23 C3 #6 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 H112 #23 C9 #12 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025 H112 #23 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H113 #24 O1 #1 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H113 #24 C2 #5 2.744 0.390 0.728 -0.338 0.000 3.633 0.027 H113 #24 C3 #6 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027 H113 #24 C4 #7 3.400 -0.021 0.063 -0.085 0.000 3.633 0.027 H113 #24 C8 #11 3.712 -0.024 0.032 -0.057 0.000 3.793 0.025 H113 #24 C9 #12 2.799 0.470 0.821 -0.351 0.000 3.793 0.025 H113 #24 C10 #13 3.280 0.021 0.147 -0.127 0.000 3.793 0.025 H113 #24 H2 #16 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022 H121 #25 O1 #1 2.586 0.330 0.691 -0.360 0.000 3.325 0.035 H121 #25 C1 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H121 #25 C7 #10 3.090 0.105 0.291 -0.186 0.000 3.793 0.025 H121 #25 C9 #12 2.998 0.179 0.405 -0.226 0.000 3.793 0.025 H121 #25 H101 #21 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021 H122 #26 O1 #1 2.598 0.307 0.656 -0.349 0.000 3.325 0.035 H122 #26 C1 #4 2.893 0.153 0.385 -0.232 0.000 3.599 0.028 H122 #26 C7 #10 3.301 0.015 0.136 -0.121 0.000 3.793 0.025 H122 #26 C9 #12 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H122 #26 C11 #14 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H122 #26 H111 #22 2.186 0.426 0.740 -0.313 0.000 2.970 0.022 H123 #27 C6 #9 3.953 -0.023 0.014 -0.038 0.000 3.793 0.025 H123 #27 C7 #10 2.567 1.235 1.844 -0.609 0.000 3.793 0.025 H123 #27 C9 #12 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H123 #27 H7 #20 2.290 0.229 0.462 -0.233 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUCHOX RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3 O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3 C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22 C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21 H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5 H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5 H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5 H83 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC H83 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509 O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509 C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200 C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400 H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000 O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000 C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000 C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.51668 Bond Stretching 2.51898 Angle Bending 8.06896 Out-of-Plane Bending 0.05636 Stretch-Bend -1.09111 Bond Torsion Rotatable Bonds 4.38177 Ring Bonds 10.25236 Total Torsion 14.63412 Nonbonded vdW Repulsion 41.85001 vdW Attraction -30.02419 Net vdW 11.82581 Electrostatic -23.49646 RMS gradient = 2.36E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 C4 #9 6 1 0 1.427 1.418 0.009 0.029 5.047 O2 #1 H2 #16 6 21 0 0.972 0.972 0.000 0.000 7.794 C10 #2 C9 #11 1 3 0 1.503 1.492 0.011 0.035 4.190 C10 #2 H101 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #2 H102 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #2 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 O3 #3 C7 #8 7 3 0 1.225 1.222 0.003 0.007 12.950 C2 #4 C1 #6 3 22 0 1.488 1.465 0.023 0.162 4.593 C2 #4 C3 #7 3 1 0 1.506 1.492 0.014 0.059 4.190 C2 #4 O1 #14 3 7 0 1.220 1.222 -0.002 0.005 12.950 O4 #5 C9 #11 7 3 0 1.227 1.222 0.005 0.027 12.950 C1 #6 C5 #10 22 22 0 1.525 1.499 0.026 0.178 3.969 C1 #6 C9 #11 22 3 0 1.496 1.465 0.031 0.305 4.593 C1 #6 C6 #12 22 22 0 1.522 1.499 0.023 0.147 3.969 C3 #7 C4 #9 1 1 0 1.546 1.508 0.038 0.410 4.258 C3 #7 H31 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H32 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #8 C5 #10 3 22 0 1.494 1.465 0.029 0.266 4.593 C7 #8 C8 #15 3 1 0 1.500 1.492 0.008 0.020 4.190 C4 #9 C5 #10 1 22 0 1.527 1.482 0.045 0.576 4.286 C4 #9 C11 #13 1 1 0 1.530 1.508 0.022 0.140 4.258 C5 #10 C6 #12 22 22 0 1.521 1.499 0.022 0.131 3.969 C6 #12 H61 #17 22 5 0 1.087 1.082 0.005 0.009 5.191 C6 #12 H62 #18 22 5 0 1.084 1.082 0.002 0.002 5.191 C11 #13 H111 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #13 H112 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #13 H113 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H81 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H82 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H83 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5190 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O2 #1 H2 1 6 21 0 109.654 106.503 3.151 0.169 0.793 C9 C10 #2 H101 3 1 5 0 109.226 108.385 0.841 0.010 0.650 C9 C10 #2 H102 3 1 5 0 109.533 108.385 1.148 0.019 0.650 C9 C10 #2 H103 3 1 5 0 110.653 108.385 2.268 0.072 0.650 H101 C10 #2 H102 5 1 5 0 109.475 108.836 0.639 0.005 0.516 H101 C10 #2 H103 5 1 5 0 108.097 108.836 -0.739 0.006 0.516 H102 C10 #2 H103 5 1 5 0 109.829 108.836 0.993 0.011 0.516 C1 C2 #4 C3 22 3 1 0 110.785 115.001 -4.216 0.372 0.928 C1 C2 #4 O1 22 3 7 0 123.370 121.851 1.519 0.055 1.093 C3 C2 #4 O1 1 3 7 0 125.779 124.410 1.369 0.038 0.938 C2 C1 #6 C5 3 22 22 0 107.113 119.252 -12.139 3.017 0.861 C2 C1 #6 C9 3 22 3 0 120.012 122.977 -2.965 0.161 0.819 C2 C1 #6 C6 3 22 22 0 116.754 119.252 -2.498 0.120 0.861 C5 C1 #6 C9 22 22 3 0 120.026 119.252 0.774 0.011 0.861 C5 C1 #6 C6 22 22 22 3 59.892 60.000 -0.108 0.000 0.171 C9 C1 #6 C6 3 22 22 0 118.077 119.252 -1.175 0.026 0.861 C2 C3 #7 C4 3 1 1 0 105.297 107.517 -2.220 0.085 0.777 C2 C3 #7 H31 3 1 5 0 108.606 108.385 0.221 0.001 0.650 C2 C3 #7 H32 3 1 5 0 109.087 108.385 0.702 0.007 0.650 C4 C3 #7 H31 1 1 5 0 112.010 110.549 1.461 0.029 0.636 C4 C3 #7 H32 1 1 5 0 112.589 110.549 2.040 0.057 0.636 H31 C3 #7 H32 5 1 5 0 109.094 108.836 0.258 0.001 0.516 O3 C7 #8 C5 7 3 22 0 119.550 121.851 -2.301 0.129 1.093 O3 C7 #8 C8 7 3 1 0 123.781 124.410 -0.629 0.008 0.938 C5 C7 #8 C8 22 3 1 0 116.669 115.001 1.668 0.056 0.928 O2 C4 #9 C3 6 1 1 0 110.601 108.133 2.468 0.130 0.992 O2 C4 #9 C5 6 1 22 0 108.586 108.913 -0.327 0.003 1.287 O2 C4 #9 C11 6 1 1 0 107.053 108.133 -1.080 0.026 0.992 C3 C4 #9 C5 1 1 22 0 107.379 110.125 -2.746 0.169 1.001 C3 C4 #9 C11 1 1 1 0 109.899 109.608 0.291 0.002 0.851 C5 C4 #9 C11 22 1 1 0 113.336 110.125 3.211 0.221 1.001 C1 C5 #10 C7 22 22 3 0 119.004 119.252 -0.248 0.001 0.861 C1 C5 #10 C4 22 22 1 0 107.651 118.246 -10.595 2.302 0.871 C1 C5 #10 C6 22 22 22 3 59.976 60.000 -0.024 0.000 0.171 C7 C5 #10 C4 3 22 1 0 118.869 121.424 -2.555 0.122 0.836 C7 C5 #10 C6 3 22 22 0 117.749 119.252 -1.503 0.043 0.861 C4 C5 #10 C6 1 22 22 0 118.978 118.246 0.732 0.010 0.871 C10 C9 #11 O4 1 3 7 0 122.782 124.410 -1.628 0.055 0.938 C10 C9 #11 C1 1 3 22 0 117.090 115.001 2.089 0.088 0.928 O4 C9 #11 C1 7 3 22 0 120.126 121.851 -1.725 0.072 1.093 C1 C6 #12 C5 22 22 22 3 60.132 60.000 0.132 0.000 0.171 C1 C6 #12 H61 22 22 5 0 117.849 117.875 -0.026 0.000 0.583 C1 C6 #12 H62 22 22 5 0 118.258 117.875 0.383 0.002 0.583 C5 C6 #12 H61 22 22 5 0 119.013 117.875 1.138 0.016 0.583 C5 C6 #12 H62 22 22 5 0 120.213 117.875 2.338 0.069 0.583 H61 C6 #12 H62 5 22 5 0 112.206 114.938 -2.732 0.040 0.242 C4 C11 #13 H111 1 1 5 0 111.308 110.549 0.759 0.008 0.636 C4 C11 #13 H112 1 1 5 0 110.660 110.549 0.111 0.000 0.636 C4 C11 #13 H113 1 1 5 0 111.805 110.549 1.256 0.022 0.636 H111 C11 #13 H112 5 1 5 0 105.963 108.836 -2.873 0.095 0.516 H111 C11 #13 H113 5 1 5 0 108.457 108.836 -0.379 0.002 0.516 H112 C11 #13 H113 5 1 5 0 108.427 108.836 -0.409 0.002 0.516 C7 C8 #15 H81 3 1 5 0 109.331 108.385 0.946 0.013 0.650 C7 C8 #15 H82 3 1 5 0 110.287 108.385 1.902 0.051 0.650 C7 C8 #15 H83 3 1 5 0 109.565 108.385 1.180 0.020 0.650 H81 C8 #15 H82 5 1 5 0 108.272 108.836 -0.564 0.004 0.516 H81 C8 #15 H83 5 1 5 0 109.468 108.836 0.632 0.005 0.516 H82 C8 #15 H83 5 1 5 0 109.895 108.836 1.059 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0690 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O2 #1 H2 1 6 21 0 109.654 3.151 0.009 0.018 0.256 H2 O2 #1 C4 21 6 1 0 109.654 3.151 0.000 0.000 0.143 C9 C10 #2 H101 3 1 5 0 109.226 0.841 0.011 0.004 0.157 H101 C10 #2 C9 5 1 3 0 109.226 0.841 0.001 0.000 0.115 C9 C10 #2 H102 3 1 5 0 109.533 1.148 0.011 0.005 0.157 H102 C10 #2 C9 5 1 3 0 109.533 1.148 -0.001 0.000 0.115 C9 C10 #2 H103 3 1 5 0 110.653 2.268 0.011 0.010 0.157 H103 C10 #2 C9 5 1 3 0 110.653 2.268 0.000 0.000 0.115 H101 C10 #2 H102 5 1 5 0 109.475 0.639 0.001 0.000 0.115 H102 C10 #2 H101 5 1 5 0 109.475 0.639 -0.001 0.000 0.115 H101 C10 #2 H103 5 1 5 0 108.097 -0.739 0.001 0.000 0.115 H103 C10 #2 H101 5 1 5 0 108.097 -0.739 0.000 0.000 0.115 H102 C10 #2 H103 5 1 5 0 109.829 0.993 -0.001 0.000 0.115 H103 C10 #2 H102 5 1 5 0 109.829 0.993 0.000 0.000 0.115 C1 C2 #4 C3 22 3 1 0 110.785 -4.216 0.023 -0.072 0.300 C3 C2 #4 C1 1 3 22 0 110.785 -4.216 0.014 -0.045 0.300 C1 C2 #4 O1 22 3 7 0 123.370 1.519 0.023 0.026 0.300 O1 C2 #4 C1 7 3 22 0 123.370 1.519 -0.002 -0.003 0.300 C3 C2 #4 O1 1 3 7 0 125.779 1.369 0.014 0.008 0.154 O1 C2 #4 C3 7 3 1 0 125.779 1.369 -0.002 -0.007 0.856 C2 C1 #6 C5 3 22 22 0 107.113 -12.139 0.023 -0.207 0.300 C5 C1 #6 C2 22 22 3 0 107.113 -12.139 0.026 -0.234 0.300 C2 C1 #6 C9 3 22 3 0 120.012 -2.965 0.023 -0.051 0.300 C9 C1 #6 C2 3 22 3 0 120.012 -2.965 0.031 -0.070 0.300 C2 C1 #6 C6 3 22 22 0 116.754 -2.498 0.023 -0.043 0.300 C6 C1 #6 C2 22 22 3 0 116.754 -2.498 0.023 -0.044 0.300 C5 C1 #6 C9 22 22 3 0 120.026 0.774 0.026 0.015 0.300 C9 C1 #6 C5 3 22 22 0 120.026 0.774 0.031 0.018 0.300 C9 C1 #6 C6 3 22 22 0 118.077 -1.175 0.031 -0.028 0.300 C6 C1 #6 C9 22 22 3 0 118.077 -1.175 0.023 -0.021 0.300 C2 C3 #7 C4 3 1 1 0 105.297 -2.220 0.014 -0.007 0.092 C4 C3 #7 C2 1 1 3 0 105.297 -2.220 0.038 -0.045 0.211 C2 C3 #7 H31 3 1 5 0 108.606 0.221 0.014 0.001 0.157 H31 C3 #7 C2 5 1 3 0 108.606 0.221 0.002 0.000 0.115 C2 C3 #7 H32 3 1 5 0 109.087 0.702 0.014 0.004 0.157 H32 C3 #7 C2 5 1 3 0 109.087 0.702 0.001 0.000 0.115 C4 C3 #7 H31 1 1 5 0 112.010 1.461 0.038 0.032 0.227 H31 C3 #7 C4 5 1 1 0 112.010 1.461 0.002 0.000 0.070 C4 C3 #7 H32 1 1 5 0 112.589 2.040 0.038 0.044 0.227 H32 C3 #7 C4 5 1 1 0 112.589 2.040 0.001 0.000 0.070 H31 C3 #7 H32 5 1 5 0 109.094 0.258 0.002 0.000 0.115 H32 C3 #7 H31 5 1 5 0 109.094 0.258 0.001 0.000 0.115 O3 C7 #8 C5 7 3 22 0 119.550 -2.301 0.003 -0.005 0.300 C5 C7 #8 O3 22 3 7 0 119.550 -2.301 0.029 -0.051 0.300 O3 C7 #8 C8 7 3 1 0 123.781 -0.629 0.003 -0.004 0.856 C8 C7 #8 O3 1 3 7 0 123.781 -0.629 0.008 -0.002 0.154 C5 C7 #8 C8 22 3 1 0 116.669 1.668 0.029 0.037 0.300 C8 C7 #8 C5 1 3 22 0 116.669 1.668 0.008 0.010 0.300 O2 C4 #9 C3 6 1 1 0 110.601 2.468 0.009 0.023 0.417 C3 C4 #9 O2 1 1 6 0 110.601 2.468 0.038 0.041 0.173 O2 C4 #9 C5 6 1 22 0 108.586 -0.327 0.009 -0.002 0.300 C5 C4 #9 O2 22 1 6 0 108.586 -0.327 0.045 -0.011 0.300 O2 C4 #9 C11 6 1 1 0 107.053 -1.080 0.009 -0.010 0.417 C11 C4 #9 O2 1 1 6 0 107.053 -1.080 0.022 -0.010 0.173 C3 C4 #9 C5 1 1 22 0 107.379 -2.746 0.038 -0.079 0.300 C5 C4 #9 C3 22 1 1 0 107.379 -2.746 0.045 -0.094 0.300 C3 C4 #9 C11 1 1 1 0 109.899 0.291 0.038 0.006 0.206 C11 C4 #9 C3 1 1 1 0 109.899 0.291 0.022 0.003 0.206 C5 C4 #9 C11 22 1 1 0 113.336 3.211 0.045 0.109 0.300 C11 C4 #9 C5 1 1 22 0 113.336 3.211 0.022 0.053 0.300 C1 C5 #10 C7 22 22 3 0 119.004 -0.248 0.026 -0.005 0.300 C7 C5 #10 C1 3 22 22 0 119.004 -0.248 0.029 -0.005 0.300 C1 C5 #10 C4 22 22 1 0 107.651 -10.595 0.026 -0.027 0.039 C4 C5 #10 C1 1 22 22 0 107.651 -10.595 0.045 -0.239 0.199 C7 C5 #10 C4 3 22 1 0 118.869 -2.555 0.029 -0.056 0.300 C4 C5 #10 C7 1 22 3 0 118.869 -2.555 0.045 -0.087 0.300 C7 C5 #10 C6 3 22 22 0 117.749 -1.503 0.029 -0.033 0.300 C6 C5 #10 C7 22 22 3 0 117.749 -1.503 0.022 -0.025 0.300 C4 C5 #10 C6 1 22 22 0 118.978 0.732 0.045 0.017 0.199 C6 C5 #10 C4 22 22 1 0 118.978 0.732 0.022 0.002 0.039 C10 C9 #11 O4 1 3 7 0 122.782 -1.628 0.011 -0.007 0.154 O4 C9 #11 C10 7 3 1 0 122.782 -1.628 0.005 -0.019 0.856 C10 C9 #11 C1 1 3 22 0 117.090 2.089 0.011 0.017 0.300 C1 C9 #11 C10 22 3 1 0 117.090 2.089 0.031 0.049 0.300 O4 C9 #11 C1 7 3 22 0 120.126 -1.725 0.005 -0.007 0.300 C1 C9 #11 O4 22 3 7 0 120.126 -1.725 0.031 -0.041 0.300 C1 C6 #12 H61 22 22 5 0 117.849 -0.026 0.023 0.000 0.108 H61 C6 #12 C1 5 22 22 0 117.849 -0.026 0.005 0.000 0.181 C1 C6 #12 H62 22 22 5 0 118.258 0.383 0.023 0.002 0.108 H62 C6 #12 C1 5 22 22 0 118.258 0.383 0.002 0.000 0.181 C5 C6 #12 H61 22 22 5 0 119.013 1.138 0.022 0.007 0.108 H61 C6 #12 C5 5 22 22 0 119.013 1.138 0.005 0.003 0.181 C5 C6 #12 H62 22 22 5 0 120.213 2.338 0.022 0.014 0.108 H62 C6 #12 C5 5 22 22 0 120.213 2.338 0.002 0.002 0.181 H61 C6 #12 H62 5 22 5 0 112.206 -2.732 0.005 -0.009 0.254 H62 C6 #12 H61 5 22 5 0 112.206 -2.732 0.002 -0.004 0.254 C4 C11 #13 H111 1 1 5 0 111.308 0.759 0.022 0.009 0.227 H111 C11 #13 C4 5 1 1 0 111.308 0.759 0.003 0.000 0.070 C4 C11 #13 H112 1 1 5 0 110.660 0.111 0.022 0.001 0.227 H112 C11 #13 C4 5 1 1 0 110.660 0.111 0.003 0.000 0.070 C4 C11 #13 H113 1 1 5 0 111.805 1.256 0.022 0.016 0.227 H113 C11 #13 C4 5 1 1 0 111.805 1.256 0.002 0.000 0.070 H111 C11 #13 H112 5 1 5 0 105.963 -2.873 0.003 -0.002 0.115 H112 C11 #13 H111 5 1 5 0 105.963 -2.873 0.003 -0.003 0.115 H111 C11 #13 H113 5 1 5 0 108.457 -0.379 0.003 0.000 0.115 H113 C11 #13 H111 5 1 5 0 108.457 -0.379 0.002 0.000 0.115 H112 C11 #13 H113 5 1 5 0 108.427 -0.409 0.003 0.000 0.115 H113 C11 #13 H112 5 1 5 0 108.427 -0.409 0.002 0.000 0.115 C7 C8 #15 H81 3 1 5 0 109.331 0.946 0.008 0.003 0.157 H81 C8 #15 C7 5 1 3 0 109.331 0.946 0.000 0.000 0.115 C7 C8 #15 H82 3 1 5 0 110.287 1.902 0.008 0.006 0.157 H82 C8 #15 C7 5 1 3 0 110.287 1.902 0.000 0.000 0.115 C7 C8 #15 H83 3 1 5 0 109.565 1.180 0.008 0.004 0.157 H83 C8 #15 C7 5 1 3 0 109.565 1.180 -0.001 0.000 0.115 H81 C8 #15 H82 5 1 5 0 108.272 -0.564 0.000 0.000 0.115 H82 C8 #15 H81 5 1 5 0 108.272 -0.564 0.000 0.000 0.115 H81 C8 #15 H83 5 1 5 0 109.468 0.632 0.000 0.000 0.115 H83 C8 #15 H81 5 1 5 0 109.468 0.632 -0.001 0.000 0.115 H82 C8 #15 H83 5 1 5 0 109.895 1.059 0.000 0.000 0.115 H83 C8 #15 H82 5 1 5 0 109.895 1.059 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0911 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 O1 #14 22 3 1 7 -2.328 0.015 0.130 C1 C2 O1 C3 #7 22 3 7 1 2.607 0.019 0.130 C3 C2 O1 C1 #6 1 3 7 22 -2.683 0.021 0.130 O3 C7 C5 C8 #15 7 3 22 1 -0.081 0.000 0.130 O3 C7 C8 C5 #10 7 3 1 22 0.085 0.000 0.130 C5 C7 C8 O3 #3 22 3 1 7 -0.079 0.000 0.130 C10 C9 O4 C1 #6 1 3 7 22 -0.347 0.000 0.130 C10 C9 C1 O4 #5 1 3 22 7 0.327 0.000 0.130 O4 C9 C1 C10 #2 7 3 22 1 -0.337 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0564 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O2 C4 #9 C3 #7 C2 6 1 1 3 0 131.695 -0.130 -0.679 -0.029 0.000 O2 C4 #9 C3 #7 H31 6 1 1 5 0 13.833 -0.339 -0.654 1.072 0.279 O2 C4 #9 C3 #7 H32 6 1 1 5 0 -109.556 0.993 -0.654 1.072 0.279 O2 C4 #9 C5 #10 C1 6 1 22 22 0 -129.447 0.222 0.000 0.000 0.236 O2 C4 #9 C5 #10 C7 6 1 22 3 0 91.400 0.127 0.000 0.000 0.236 O2 C4 #9 C5 #10 C6 6 1 22 22 0 -64.534 0.003 0.000 0.000 0.236 O2 C4 #9 C11 #13 H111 6 1 1 5 0 -56.444 0.239 -0.654 1.072 0.279 O2 C4 #9 C11 #13 H112 6 1 1 5 0 61.108 0.337 -0.654 1.072 0.279 O2 C4 #9 C11 #13 H113 6 1 1 5 0 -177.915 0.002 -0.654 1.072 0.279 C10 C9 #11 C1 #6 C2 1 3 22 3 0 -40.058 0.000 0.000 0.000 0.000 C10 C9 #11 C1 #6 C5 1 3 22 22 0 96.521 0.000 0.000 0.000 0.000 C10 C9 #11 C1 #6 C6 1 3 22 22 0 166.133 0.000 0.000 0.000 0.000 O3 C7 #8 C5 #10 C1 7 3 22 22 0 -52.493 0.267 0.000 0.400 0.400 O3 C7 #8 C5 #10 C4 7 3 22 1 0 82.059 0.512 0.000 0.400 0.400 O3 C7 #8 C5 #10 C6 7 3 22 22 0 -121.713 0.689 0.000 0.400 0.400 O3 C7 #8 C8 #15 H81 7 3 1 5 0 -25.271 0.563 0.659 -1.407 0.308 O3 C7 #8 C8 #15 H82 7 3 1 5 0 -144.212 -0.219 0.659 -1.407 0.308 O3 C7 #8 C8 #15 H83 7 3 1 5 0 94.697 -0.904 0.659 -1.407 0.308 C2 C1 #6 C5 #10 C7 3 22 22 3 0 141.409 0.169 0.000 0.000 0.236 C2 C1 #6 C5 #10 C4 3 22 22 1 5 2.320 0.235 0.000 0.000 0.236 C2 C1 #6 C5 #10 C6 3 22 22 22 0 -111.466 0.224 0.000 0.000 0.236 C2 C1 #6 C9 #11 O4 3 22 3 7 0 139.564 0.472 0.000 0.400 0.400 C2 C1 #6 C6 #12 C5 3 22 22 22 0 95.082 0.149 0.000 0.000 0.236 C2 C1 #6 C6 #12 H61 3 22 22 5 0 -155.701 0.083 0.000 0.000 0.236 C2 C1 #6 C6 #12 H62 3 22 22 5 0 -15.413 0.200 0.000 0.000 0.236 C2 C3 #7 C4 #9 C5 3 1 1 22 5 13.372 1.478 0.200 -0.800 1.500 C2 C3 #7 C4 #9 C11 3 1 1 1 0 -110.319 0.018 0.066 -0.156 0.143 O4 C9 #11 C10 #2 H101 7 3 1 5 0 29.638 0.429 0.659 -1.407 0.308 O4 C9 #11 C10 #2 H102 7 3 1 5 0 -90.256 -0.923 0.659 -1.407 0.308 O4 C9 #11 C10 #2 H103 7 3 1 5 0 148.521 -0.169 0.659 -1.407 0.308 O4 C9 #11 C1 #6 C5 7 3 22 22 0 -83.858 0.532 0.000 0.400 0.400 O4 C9 #11 C1 #6 C6 7 3 22 22 0 -14.246 0.371 0.000 0.400 0.400 C1 C2 #4 C3 #7 C4 22 3 1 1 5 -12.319 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #7 H31 22 3 1 5 0 107.816 0.633 0.000 0.400 0.300 C1 C2 #4 C3 #7 H32 22 3 1 5 0 -133.385 0.476 0.000 0.400 0.300 C1 C5 #10 C7 #8 C8 22 22 3 1 0 127.597 0.000 0.000 0.000 0.000 C1 C5 #10 C4 #9 C3 22 22 1 1 5 -9.828 0.221 0.000 0.000 0.236 C1 C5 #10 C4 #9 C11 22 22 1 1 0 111.735 0.225 0.000 0.000 0.236 C1 C5 #10 C6 #12 H61 22 22 22 5 0 -107.308 0.211 0.000 0.000 0.236 C1 C5 #10 C6 #12 H62 22 22 22 5 0 107.300 0.211 0.000 0.000 0.236 C1 C9 #11 C10 #2 H101 22 3 1 5 0 -150.752 0.240 0.000 0.400 0.300 C1 C9 #11 C10 #2 H102 22 3 1 5 0 89.355 0.545 0.000 0.400 0.300 C1 C9 #11 C10 #2 H103 22 3 1 5 0 -31.868 0.247 0.000 0.400 0.300 C1 C6 #12 C5 #10 C7 22 22 22 3 0 109.193 0.218 0.000 0.000 0.236 C1 C6 #12 C5 #10 C4 22 22 22 1 0 -94.605 0.146 0.000 0.000 0.236 C3 C2 #4 C1 #6 C5 1 3 22 22 5 6.404 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #6 C9 1 3 22 3 0 147.891 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #6 C6 1 3 22 22 0 -57.965 0.000 0.000 0.000 0.000 C3 C4 #9 O2 #1 H2 1 1 6 21 0 -49.988 0.174 0.000 0.270 0.237 C3 C4 #9 C5 #10 C7 1 1 22 3 0 -148.981 0.124 0.000 0.000 0.236 C3 C4 #9 C5 #10 C6 1 1 22 22 0 55.084 0.004 0.000 0.000 0.236 C3 C4 #9 C11 #13 H111 1 1 1 5 0 -176.606 0.000 0.639 -0.630 0.264 C3 C4 #9 C11 #13 H112 1 1 1 5 0 -59.054 0.021 0.639 -0.630 0.264 C3 C4 #9 C11 #13 H113 1 1 1 5 0 61.923 -0.020 0.639 -0.630 0.264 C7 C5 #10 C1 #6 C9 3 22 22 3 0 -0.073 0.236 0.000 0.000 0.236 C7 C5 #10 C1 #6 C6 3 22 22 22 0 -107.126 0.210 0.000 0.000 0.236 C7 C5 #10 C4 #9 C11 3 22 1 1 0 -27.418 0.134 0.000 0.000 0.236 C7 C5 #10 C6 #12 H61 3 22 22 5 0 1.885 0.235 0.000 0.000 0.236 C7 C5 #10 C6 #12 H62 3 22 22 5 0 -143.507 0.157 0.000 0.000 0.236 C4 C3 #7 C2 #4 O1 1 1 3 7 0 170.552 0.029 0.825 0.139 0.325 C4 C5 #10 C1 #6 C9 1 22 22 3 0 -139.161 0.181 0.000 0.000 0.236 C4 C5 #10 C1 #6 C6 1 22 22 22 0 113.786 0.230 0.000 0.000 0.236 C4 C5 #10 C7 #8 C8 1 22 3 1 0 -97.851 0.000 0.000 0.000 0.000 C4 C5 #10 C6 #12 H61 1 22 22 5 0 158.088 0.070 0.000 0.000 0.236 C4 C5 #10 C6 #12 H62 1 22 22 5 0 12.695 0.211 0.000 0.000 0.236 C5 C1 #6 C2 #4 O1 22 22 3 7 0 -176.385 0.005 0.000 0.400 0.400 C5 C1 #6 C6 #12 H61 22 22 22 5 0 109.217 0.218 0.000 0.000 0.236 C5 C1 #6 C6 #12 H62 22 22 22 5 0 -110.496 0.222 0.000 0.000 0.236 C5 C7 #8 C8 #15 H81 22 3 1 5 0 154.635 0.187 0.000 0.400 0.300 C5 C7 #8 C8 #15 H82 22 3 1 5 0 35.694 0.242 0.000 0.400 0.300 C5 C7 #8 C8 #15 H83 22 3 1 5 0 -85.398 0.512 0.000 0.400 0.300 C5 C4 #9 O2 #1 H2 22 1 6 21 0 67.597 0.008 0.000 0.000 0.200 C5 C4 #9 C3 #7 H31 22 1 1 5 0 -104.490 0.253 0.000 0.000 0.300 C5 C4 #9 C3 #7 H32 22 1 1 5 0 132.121 0.271 0.000 0.000 0.300 C5 C4 #9 C11 #13 H111 22 1 1 5 0 63.254 0.002 0.000 0.000 0.300 C5 C4 #9 C11 #13 H112 22 1 1 5 0 -179.194 0.000 0.000 0.000 0.300 C5 C4 #9 C11 #13 H113 22 1 1 5 0 -58.217 0.001 0.000 0.000 0.300 C5 C6 #12 C1 #6 C9 22 22 22 3 0 -110.258 0.221 0.000 0.000 0.236 C9 C1 #6 C2 #4 O1 3 22 3 7 0 -34.897 0.280 0.000 0.400 0.400 C9 C1 #6 C5 #10 C6 3 22 22 22 0 107.053 0.210 0.000 0.000 0.236 C9 C1 #6 C6 #12 H61 3 22 22 5 0 -1.041 0.236 0.000 0.000 0.236 C9 C1 #6 C6 #12 H62 3 22 22 5 0 139.246 0.181 0.000 0.000 0.236 C6 C1 #6 C2 #4 O1 22 22 3 7 0 119.247 0.704 0.000 0.400 0.400 C6 C5 #10 C7 #8 C8 22 22 3 1 0 58.378 0.000 0.000 0.000 0.000 C6 C5 #10 C4 #9 C11 22 22 1 1 0 176.648 0.002 0.000 0.000 0.236 C11 C4 #9 O2 #1 H2 1 1 6 21 0 -169.700 0.025 0.000 0.270 0.237 C11 C4 #9 C3 #7 H31 1 1 1 5 0 131.819 -0.004 0.639 -0.630 0.264 C11 C4 #9 C3 #7 H32 1 1 1 5 0 8.429 0.873 0.639 -0.630 0.264 O1 C2 #4 C3 #7 H31 7 3 1 5 0 -69.314 -0.768 0.659 -1.407 0.308 O1 C2 #4 C3 #7 H32 7 3 1 5 0 49.485 -0.247 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 14.6341 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -7.289 11.826 41.850 -30.024 -23.496 4.382 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 C10 #2 3.251 0.048 0.383 -0.335 -3.498 3.747 0.067 C2 #4 O2 #1 3.529 -0.048 0.169 -0.217 -24.082 3.799 0.067 C2 #4 C10 #2 3.060 0.700 1.421 -0.722 2.486 3.961 0.068 C2 #4 O3 #3 4.056 -0.056 0.026 -0.082 -23.462 3.776 0.066 O4 #5 O3 #3 3.507 -0.076 0.073 -0.149 30.335 3.493 0.076 O4 #5 C2 #4 3.609 -0.060 0.116 -0.176 -19.746 3.776 0.066 C1 #6 O2 #1 3.523 -0.046 0.173 -0.220 0.000 3.799 0.067 C1 #6 O3 #3 3.039 0.352 0.889 -0.538 0.000 3.776 0.066 C3 #7 C10 #2 4.229 -0.058 0.027 -0.085 0.289 3.938 0.068 C3 #7 O3 #3 4.291 -0.043 0.011 -0.055 -2.660 3.747 0.067 C7 #8 O2 #1 3.307 0.041 0.372 -0.331 -25.678 3.799 0.067 C7 #8 C10 #2 3.751 -0.059 0.135 -0.193 2.712 3.961 0.068 C7 #8 C2 #4 3.722 -0.052 0.160 -0.211 17.107 3.984 0.068 C7 #8 O4 #5 3.427 -0.026 0.221 -0.247 -27.711 3.776 0.066 C7 #8 C3 #7 3.814 -0.064 0.110 -0.174 2.001 3.961 0.068 C4 #9 C10 #2 4.351 -0.052 0.018 -0.070 1.726 3.938 0.068 C4 #9 O3 #3 3.251 0.047 0.383 -0.335 -16.126 3.747 0.067 C5 #10 C10 #2 3.549 -0.011 0.266 -0.277 -0.401 3.961 0.068 C5 #10 O4 #5 3.292 0.037 0.357 -0.321 4.035 3.776 0.066 C9 #11 O3 #3 2.977 0.497 1.111 -0.614 -31.827 3.776 0.066 C9 #11 C3 #7 3.799 -0.063 0.115 -0.178 2.009 3.961 0.068 C9 #11 C7 #8 2.998 1.010 1.865 -0.855 21.171 3.984 0.068 C9 #11 C4 #9 3.760 -0.059 0.131 -0.190 12.477 3.961 0.068 C6 #12 O2 #1 3.073 0.328 0.859 -0.532 10.845 3.799 0.067 C6 #12 C10 #2 3.934 -0.068 0.074 -0.142 -0.763 3.961 0.068 C6 #12 O3 #3 3.511 -0.047 0.164 -0.211 7.972 3.776 0.066 C6 #12 O4 #5 2.858 0.904 1.702 -0.797 9.763 3.776 0.066 C6 #12 C3 #7 3.022 0.839 1.622 -0.783 -0.989 3.961 0.068 C11 #13 O3 #3 3.116 0.184 0.625 -0.441 0.000 3.747 0.067 C11 #13 C2 #4 3.421 0.060 0.412 -0.352 0.000 3.961 0.068 C11 #13 C1 #6 3.512 0.005 0.302 -0.297 0.000 3.961 0.068 C11 #13 C7 #8 2.928 1.274 2.232 -0.959 0.000 3.961 0.068 C11 #13 C9 #11 4.475 -0.047 0.014 -0.061 0.000 3.961 0.068 C11 #13 C6 #12 3.964 -0.068 0.067 -0.135 0.000 3.961 0.068 O1 #14 C10 #2 3.181 0.108 0.494 -0.386 -3.574 3.747 0.067 O1 #14 O4 #5 3.960 -0.052 0.015 -0.067 26.902 3.493 0.076 O1 #14 C4 #9 3.608 -0.063 0.107 -0.170 -14.554 3.747 0.067 O1 #14 C5 #10 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066 O1 #14 C9 #11 3.000 0.438 1.022 -0.584 -23.688 3.776 0.066 O1 #14 C6 #12 3.511 -0.047 0.164 -0.211 7.974 3.776 0.066 C8 #15 O2 #1 3.683 -0.067 0.092 -0.158 -3.690 3.771 0.068 C8 #15 O4 #5 4.267 -0.044 0.012 -0.057 -2.675 3.747 0.067 C8 #15 C1 #6 3.769 -0.060 0.127 -0.187 0.000 3.961 0.068 C8 #15 C4 #9 3.538 -0.015 0.258 -0.273 1.588 3.938 0.068 C8 #15 C9 #11 4.182 -0.061 0.034 -0.095 2.437 3.961 0.068 C8 #15 C6 #12 3.160 0.422 1.010 -0.587 -0.947 3.961 0.068 C8 #15 C11 #13 3.921 -0.068 0.072 -0.139 0.000 3.938 0.068 H2 #16 C2 #4 3.480 -0.030 0.016 -0.046 19.152 3.299 0.033 H2 #16 C1 #6 3.503 -0.029 0.015 -0.044 0.000 3.299 0.033 H2 #16 C3 #7 2.551 0.303 0.637 -0.334 2.336 3.276 0.033 H2 #16 C5 #10 2.635 0.200 0.481 -0.281 -3.524 3.299 0.033 H2 #16 C6 #12 2.790 0.059 0.254 -0.195 -9.355 3.299 0.033 H2 #16 C11 #13 3.235 -0.033 0.039 -0.072 0.000 3.276 0.033 H61 #17 C2 #4 3.508 -0.026 0.043 -0.069 3.563 3.633 0.027 H61 #17 O4 #5 2.546 0.349 0.723 -0.374 -7.292 3.280 0.036 H61 #17 C7 #8 2.769 0.344 0.663 -0.319 4.497 3.633 0.027 H61 #17 C4 #9 3.580 -0.028 0.030 -0.058 2.573 3.599 0.028 H61 #17 C9 #11 2.758 0.364 0.691 -0.327 4.515 3.633 0.027 H61 #17 C8 #15 2.997 0.075 0.259 -0.184 0.665 3.599 0.028 H62 #18 O2 #1 2.930 0.008 0.169 -0.161 -7.577 3.325 0.035 H62 #18 C2 #4 2.747 0.383 0.718 -0.335 4.531 3.633 0.027 H62 #18 C3 #7 2.963 0.097 0.295 -0.199 0.672 3.599 0.028 H62 #18 C7 #8 3.500 -0.026 0.044 -0.070 3.571 3.633 0.027 H62 #18 C4 #9 2.845 0.203 0.461 -0.258 3.226 3.599 0.028 H62 #18 C9 #11 3.474 -0.025 0.048 -0.073 3.597 3.633 0.027 H62 #18 O1 #14 3.596 -0.029 0.011 -0.040 -5.192 3.280 0.036 H62 #18 H2 #16 2.328 0.055 0.193 -0.138 5.586 2.792 0.021 H31 #19 O2 #1 2.495 0.546 0.999 -0.453 0.000 3.325 0.035 H31 #19 C1 #6 3.094 0.040 0.196 -0.156 0.000 3.633 0.027 H31 #19 C5 #10 3.117 0.032 0.180 -0.149 0.000 3.633 0.027 H31 #19 C6 #12 3.259 -0.005 0.106 -0.111 0.000 3.633 0.027 H31 #19 C11 #13 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028 H31 #19 O1 #14 2.816 0.041 0.236 -0.195 0.000 3.280 0.036 H31 #19 H2 #16 2.246 0.114 0.287 -0.173 0.000 2.792 0.021 H31 #19 H62 #18 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022 H32 #20 O2 #1 3.131 -0.029 0.075 -0.105 0.000 3.325 0.035 H32 #20 C1 #6 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027 H32 #20 C5 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027 H32 #20 C11 #13 2.530 0.948 1.495 -0.547 0.000 3.599 0.028 H32 #20 O1 #14 2.713 0.113 0.361 -0.248 0.000 3.280 0.036 H111 #21 O2 #1 2.621 0.268 0.598 -0.330 0.000 3.325 0.035 H111 #21 O3 #3 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036 H111 #21 C3 #7 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H111 #21 C7 #8 2.726 0.425 0.778 -0.352 0.000 3.633 0.027 H111 #21 C5 #10 2.852 0.222 0.486 -0.264 0.000 3.633 0.027 H111 #21 C8 #15 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H112 #22 O2 #1 2.648 0.226 0.535 -0.309 0.000 3.325 0.035 H112 #22 C3 #7 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H112 #22 C5 #10 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 H112 #22 H32 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H113 #23 O2 #1 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H113 #23 O3 #3 2.812 0.043 0.240 -0.197 0.000 3.280 0.036 H113 #23 C2 #4 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027 H113 #23 C1 #6 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027 H113 #23 C3 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H113 #23 C7 #8 3.035 0.069 0.245 -0.177 0.000 3.633 0.027 H113 #23 C5 #10 2.821 0.263 0.546 -0.283 0.000 3.633 0.027 H113 #23 H32 #20 2.607 0.008 0.108 -0.101 0.000 2.970 0.022 H101 #24 O3 #3 3.355 -0.035 0.027 -0.062 0.000 3.280 0.036 H101 #24 O4 #5 2.582 0.281 0.622 -0.341 0.000 3.280 0.036 H101 #24 C1 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027 H102 #25 C2 #4 3.162 0.017 0.153 -0.136 0.000 3.633 0.027 H102 #25 O4 #5 2.924 -0.002 0.151 -0.153 0.000 3.280 0.036 H102 #25 C1 #6 3.050 0.060 0.232 -0.171 0.000 3.633 0.027 H102 #25 O1 #14 2.851 0.024 0.204 -0.180 0.000 3.280 0.036 H103 #26 O3 #3 2.882 0.011 0.179 -0.168 0.000 3.280 0.036 H103 #26 C2 #4 2.912 0.158 0.389 -0.231 0.000 3.633 0.027 H103 #26 O4 #5 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036 H103 #26 C1 #6 2.667 0.563 0.969 -0.406 0.000 3.633 0.027 H103 #26 C3 #7 3.764 -0.026 0.016 -0.042 0.000 3.599 0.028 H103 #26 C7 #8 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027 H103 #26 C4 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H103 #26 C5 #10 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027 H103 #26 C11 #13 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H103 #26 O1 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036 H103 #26 H113 #23 2.981 -0.022 0.021 -0.042 0.000 2.970 0.022 H81 #27 O3 #3 2.582 0.280 0.621 -0.341 0.000 3.280 0.036 H81 #27 C5 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027 H82 #28 O2 #1 3.036 -0.018 0.110 -0.128 0.000 3.325 0.035 H82 #28 O3 #3 3.215 -0.036 0.047 -0.082 0.000 3.280 0.036 H82 #28 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H82 #28 C5 #10 2.667 0.562 0.967 -0.406 0.000 3.633 0.027 H82 #28 C6 #12 3.187 0.010 0.139 -0.129 0.000 3.633 0.027 H82 #28 C11 #13 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H83 #29 O3 #3 2.959 -0.011 0.131 -0.142 0.000 3.280 0.036 H83 #29 C1 #6 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027 H83 #29 C5 #10 3.009 0.083 0.270 -0.187 0.000 3.633 0.027 H83 #29 C6 #12 3.132 0.026 0.170 -0.144 0.000 3.633 0.027 H83 #29 H61 #17 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUCHUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66 C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1 O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5 H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5 H17 #25 29 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC H17 #25 HOCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565 C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620 C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083 N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256 O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150 H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000 O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 107.86578 Bond Stretching 1.73574 Angle Bending 6.89548 Out-of-Plane Bending 0.01492 Stretch-Bend 0.86257 Bond Torsion Rotatable Bonds 4.07073 Ring Bonds 0.03575 Total Torsion 4.10648 Nonbonded vdW Repulsion 51.34558 vdW Attraction -28.96255 Net vdW 22.38303 Electrostatic 71.86757 RMS gradient = 1.78E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 63 0 1.740 1.733 0.007 0.012 3.724 S1 #1 C7 #7 15 37 0 1.793 1.765 0.028 0.191 3.565 C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118 C2 #2 N6 #6 63 39 0 1.376 1.364 0.012 0.059 6.301 C3 #3 N4 #4 64 66 0 1.387 1.369 0.018 0.100 4.456 C3 #3 N13 #13 64 45 0 1.443 1.413 0.030 0.306 5.076 N4 #4 C5 #5 66 63 0 1.313 1.313 0.000 0.000 8.326 C5 #5 N6 #6 63 39 0 1.370 1.364 0.006 0.017 6.301 C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.004 5.531 N6 #6 C16 #16 39 1 0 1.444 1.445 -0.001 0.000 6.114 C7 #7 N8 #8 37 38 0 1.359 1.333 0.026 0.273 5.737 C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.233 5.573 N8 #8 C9 #9 38 37 0 1.350 1.333 0.017 0.121 5.737 C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.043 5.573 C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 C11 #11 37 37 0 1.391 1.374 0.017 0.116 5.573 C10 #10 H10 #20 37 5 0 1.085 1.084 0.001 0.000 5.306 C11 #11 C12 #12 37 37 0 1.393 1.374 0.019 0.134 5.573 C11 #11 H11 #21 37 5 0 1.085 1.084 0.001 0.001 5.306 C12 #12 O17 #17 37 6 0 1.368 1.376 -0.008 0.029 5.614 N13 #13 O14 #14 45 32 0 1.241 1.233 0.008 0.038 9.420 N13 #13 O15 #15 45 32 0 1.240 1.233 0.007 0.033 9.420 C16 #16 H161 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #16 H162 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #16 H163 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 O17 #17 H17 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839 TOTAL BOND STRAIN ENERGY = 1.7357 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C7 63 15 37 0 100.557 96.197 4.360 0.557 1.379 S1 C2 #2 C3 15 63 64 0 134.475 129.284 5.191 0.463 0.813 S1 C2 #2 N6 15 63 39 0 121.199 117.958 3.241 0.240 1.064 C3 C2 #2 N6 64 63 39 0 104.322 107.255 -2.933 0.157 0.813 C2 C3 #3 N4 63 64 66 0 111.115 111.621 -0.506 0.006 1.038 C2 C3 #3 N13 63 64 45 0 129.143 120.063 9.080 1.660 0.981 N4 C3 #3 N13 66 64 45 0 119.732 113.371 6.361 1.016 1.199 C3 N4 #4 C5 64 66 63 0 104.759 103.779 0.980 0.025 1.206 N4 C5 #5 N6 66 63 39 0 111.895 110.865 1.030 0.023 1.012 N4 C5 #5 H5 66 63 5 0 125.296 125.134 0.162 0.000 0.643 N6 C5 #5 H5 39 63 5 0 122.809 121.127 1.682 0.038 0.617 C2 N6 #6 C5 63 39 63 0 107.907 109.599 -1.692 0.073 1.152 C2 N6 #6 C16 63 39 1 0 127.719 123.380 4.339 0.342 0.854 C5 N6 #6 C16 63 39 1 0 124.365 123.380 0.985 0.018 0.854 S1 C7 #7 N8 15 37 38 0 116.879 119.421 -2.542 0.148 1.027 S1 C7 #7 C12 15 37 37 0 120.792 121.037 -0.245 0.001 0.755 N8 C7 #7 C12 38 37 37 0 122.329 126.139 -3.810 0.195 0.596 C7 N8 #8 C9 37 38 37 0 117.387 115.406 1.981 0.092 1.085 N8 C9 #9 C10 38 37 37 0 123.809 126.139 -2.330 0.072 0.596 N8 C9 #9 H9 38 37 5 0 115.204 115.588 -0.384 0.002 0.693 C10 C9 #9 H9 37 37 5 0 120.987 120.571 0.416 0.002 0.563 C9 C10 #10 C11 37 37 37 0 118.397 119.977 -1.580 0.037 0.669 C9 C10 #10 H10 37 37 5 0 120.535 120.571 -0.036 0.000 0.563 C11 C10 #10 H10 37 37 5 0 121.068 120.571 0.497 0.003 0.563 C10 C11 #11 C12 37 37 37 0 119.180 119.977 -0.797 0.009 0.669 C10 C11 #11 H11 37 37 5 0 119.405 120.571 -1.166 0.017 0.563 C12 C11 #11 H11 37 37 5 0 121.415 120.571 0.844 0.009 0.563 C7 C12 #12 C11 37 37 37 0 118.889 119.977 -1.088 0.017 0.669 C7 C12 #12 O17 37 37 6 0 121.378 116.495 4.883 0.489 0.968 C11 C12 #12 O17 37 37 6 0 119.733 116.495 3.238 0.217 0.968 C3 N13 #13 O14 64 45 32 0 117.451 116.908 0.543 0.009 1.330 C3 N13 #13 O15 64 45 32 0 117.409 116.908 0.501 0.007 1.330 O14 N13 #13 O15 32 45 32 0 125.130 128.036 -2.906 0.277 1.467 N6 C16 #16 H161 39 1 5 0 108.704 106.299 2.405 0.101 0.811 N6 C16 #16 H162 39 1 5 0 108.712 106.299 2.413 0.102 0.811 N6 C16 #16 H163 39 1 5 0 109.514 106.299 3.215 0.180 0.811 H161 C16 #16 H162 5 1 5 0 111.078 108.836 2.242 0.056 0.516 H161 C16 #16 H163 5 1 5 0 109.389 108.836 0.553 0.003 0.516 H162 C16 #16 H163 5 1 5 0 109.422 108.836 0.586 0.004 0.516 C12 O17 #17 H17 37 6 29 0 109.241 105.409 3.832 0.227 0.726 TOTAL ANGLE STRAIN ENERGY = 6.8955 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C7 63 15 37 0 100.557 4.360 0.007 0.022 0.300 C7 S1 #1 C2 37 15 63 0 100.557 4.360 0.028 0.092 0.300 S1 C2 #2 C3 15 63 64 0 134.475 5.191 0.007 0.043 0.500 C3 C2 #2 S1 64 63 15 0 134.475 5.191 0.006 0.025 0.300 S1 C2 #2 N6 15 63 39 0 121.199 3.241 0.007 0.027 0.500 N6 C2 #2 S1 39 63 15 0 121.199 3.241 0.012 0.028 0.300 C3 C2 #2 N6 64 63 39 0 104.322 -2.933 0.006 -0.019 0.409 N6 C2 #2 C3 39 63 64 0 104.322 -2.933 0.012 -0.036 0.422 C2 C3 #3 N4 63 64 66 0 111.115 -0.506 0.006 -0.001 0.171 N4 C3 #3 C2 66 64 63 0 111.115 -0.506 0.018 -0.002 0.078 C2 C3 #3 N13 63 64 45 0 129.143 9.080 0.006 0.043 0.300 N13 C3 #3 C2 45 64 63 0 129.143 9.080 0.030 0.204 0.300 N4 C3 #3 N13 66 64 45 0 119.732 6.361 0.018 0.086 0.300 N13 C3 #3 N4 45 64 66 0 119.732 6.361 0.030 0.143 0.300 C3 N4 #4 C5 64 66 63 0 104.759 0.980 0.018 -0.008 -0.173 C5 N4 #4 C3 63 66 64 0 104.759 0.980 0.000 0.000 0.213 N4 C5 #5 N6 66 63 39 0 111.895 1.030 0.000 0.000 0.525 N6 C5 #5 N4 39 63 66 0 111.895 1.030 0.006 0.007 0.436 N4 C5 #5 H5 66 63 5 0 125.296 0.162 0.000 0.000 0.464 H5 C5 #5 N4 5 63 66 0 125.296 0.162 0.003 0.000 0.110 N6 C5 #5 H5 39 63 5 0 122.809 1.682 0.006 0.017 0.654 H5 C5 #5 N6 5 63 39 0 122.809 1.682 0.003 0.000 0.009 C2 N6 #6 C5 63 39 63 0 107.907 -1.692 0.012 -0.023 0.469 C5 N6 #6 C2 63 39 63 0 107.907 -1.692 0.006 -0.012 0.469 C2 N6 #6 C16 63 39 1 0 127.719 4.339 0.012 0.063 0.500 C16 N6 #6 C2 1 39 63 0 127.719 4.339 -0.001 -0.003 0.313 C5 N6 #6 C16 63 39 1 0 124.365 0.985 0.006 0.008 0.500 C16 N6 #6 C5 1 39 63 0 124.365 0.985 -0.001 -0.001 0.313 S1 C7 #7 N8 15 37 38 0 116.879 -2.542 0.028 -0.090 0.500 N8 C7 #7 S1 38 37 15 0 116.879 -2.542 0.026 -0.051 0.300 S1 C7 #7 C12 15 37 37 0 120.792 -0.245 0.028 -0.011 0.650 C12 C7 #7 S1 37 37 15 0 120.792 -0.245 0.025 -0.004 0.259 N8 C7 #7 C12 38 37 37 0 122.329 -3.810 0.026 0.118 -0.466 C12 C7 #7 N8 37 37 38 0 122.329 -3.810 0.025 0.100 -0.424 C7 N8 #8 C9 37 38 37 0 117.387 1.981 0.026 -0.045 -0.342 C9 N8 #8 C7 37 38 37 0 117.387 1.981 0.017 -0.030 -0.342 N8 C9 #9 C10 38 37 37 0 123.809 -2.330 0.017 0.048 -0.466 C10 C9 #9 N8 37 37 38 0 123.809 -2.330 0.010 0.026 -0.424 N8 C9 #9 H9 38 37 5 0 115.204 -0.384 0.017 -0.007 0.389 H9 C9 #9 N8 5 37 38 0 115.204 -0.384 0.003 -0.001 0.267 C10 C9 #9 H9 37 37 5 0 120.987 0.416 0.010 0.003 0.250 H9 C9 #9 C10 5 37 37 0 120.987 0.416 0.003 0.001 0.279 C9 C10 #10 C11 37 37 37 0 118.397 -1.580 0.010 0.017 -0.411 C11 C10 #10 C9 37 37 37 0 118.397 -1.580 0.017 0.028 -0.411 C9 C10 #10 H10 37 37 5 0 120.535 -0.036 0.010 0.000 0.250 H10 C10 #10 C9 5 37 37 0 120.535 -0.036 0.001 0.000 0.279 C11 C10 #10 H10 37 37 5 0 121.068 0.497 0.017 0.005 0.250 H10 C10 #10 C11 5 37 37 0 121.068 0.497 0.001 0.000 0.279 C10 C11 #11 C12 37 37 37 0 119.180 -0.797 0.017 0.014 -0.411 C12 C11 #11 C10 37 37 37 0 119.180 -0.797 0.019 0.015 -0.411 C10 C11 #11 H11 37 37 5 0 119.405 -1.166 0.017 -0.013 0.250 H11 C11 #11 C10 5 37 37 0 119.405 -1.166 0.001 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 121.415 0.844 0.019 0.010 0.250 H11 C11 #11 C12 5 37 37 0 121.415 0.844 0.001 0.001 0.279 C7 C12 #12 C11 37 37 37 0 118.889 -1.088 0.025 0.028 -0.411 C11 C12 #12 C7 37 37 37 0 118.889 -1.088 0.019 0.021 -0.411 C7 C12 #12 O17 37 37 6 0 121.378 4.883 0.025 0.103 0.339 O17 C12 #12 C7 6 37 37 0 121.378 4.883 -0.008 -0.086 0.830 C11 C12 #12 O17 37 37 6 0 119.733 3.238 0.019 0.051 0.339 O17 C12 #12 C11 6 37 37 0 119.733 3.238 -0.008 -0.057 0.830 C3 N13 #13 O14 64 45 32 0 117.451 0.543 0.030 0.012 0.300 O14 N13 #13 C3 32 45 64 0 117.451 0.543 0.008 0.003 0.300 C3 N13 #13 O15 64 45 32 0 117.409 0.501 0.030 0.011 0.300 O15 N13 #13 C3 32 45 64 0 117.409 0.501 0.007 0.003 0.300 O14 N13 #13 O15 32 45 32 0 125.130 -2.906 0.008 -0.017 0.300 O15 N13 #13 O14 32 45 32 0 125.130 -2.906 0.007 -0.015 0.300 N6 C16 #16 H161 39 1 5 0 108.704 2.405 -0.001 -0.003 0.607 H161 C16 #16 N6 5 1 39 0 108.704 2.405 0.000 0.000 0.092 N6 C16 #16 H162 39 1 5 0 108.712 2.413 -0.001 -0.003 0.607 H162 C16 #16 N6 5 1 39 0 108.712 2.413 0.000 0.000 0.092 N6 C16 #16 H163 39 1 5 0 109.514 3.215 -0.001 -0.004 0.607 H163 C16 #16 N6 5 1 39 0 109.514 3.215 0.000 0.000 0.092 H161 C16 #16 H162 5 1 5 0 111.078 2.242 0.000 0.000 0.115 H162 C16 #16 H161 5 1 5 0 111.078 2.242 0.000 0.000 0.115 H161 C16 #16 H163 5 1 5 0 109.389 0.553 0.000 0.000 0.115 H163 C16 #16 H161 5 1 5 0 109.389 0.553 0.000 0.000 0.115 H162 C16 #16 H163 5 1 5 0 109.422 0.586 0.000 0.000 0.115 H163 C16 #16 H162 5 1 5 0 109.422 0.586 0.000 0.000 0.115 C12 O17 #17 H17 37 6 29 0 109.241 3.832 -0.008 -0.020 0.241 H17 O17 #17 C12 29 6 37 0 109.241 3.832 -0.002 -0.002 0.130 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8626 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 N6 #6 15 63 64 39 0.748 0.001 0.050 S1 C2 N6 C3 #3 15 63 39 64 -0.624 0.000 0.050 C3 C2 N6 S1 #1 64 63 39 15 0.551 0.000 0.050 C2 C3 N4 N13 #13 63 64 66 45 0.923 0.001 0.040 C2 C3 N13 N4 #4 63 64 45 66 -1.110 0.001 0.040 N4 C3 N13 C2 #2 66 64 45 63 0.992 0.001 0.040 N4 C5 N6 H5 #18 66 63 39 5 0.000 0.000 0.068 N4 C5 H5 N6 #6 66 63 5 39 0.000 0.000 0.068 N6 C5 H5 N4 #4 39 63 5 66 0.000 0.000 0.068 C2 N6 C5 C16 #16 63 39 63 1 0.832 0.000 0.012 C2 N6 C16 C5 #5 63 39 1 63 -1.001 0.000 0.012 C5 N6 C16 C2 #2 63 39 1 63 0.959 0.000 0.012 S1 C7 N8 C12 #12 15 37 38 37 0.167 0.000 0.035 S1 C7 C12 N8 #8 15 37 37 38 -0.173 0.000 0.035 N8 C7 C12 S1 #1 38 37 37 15 0.176 0.000 0.035 N8 C9 C10 H9 #19 38 37 37 5 -0.154 0.000 0.046 N8 C9 H9 C10 #10 38 37 5 37 0.142 0.000 0.046 C10 C9 H9 N8 #8 37 37 5 38 -0.149 0.000 0.046 C9 C10 C11 H10 #20 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H11 #21 37 37 37 5 0.000 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 O17 #17 37 37 37 6 0.073 0.000 0.048 C7 C12 O17 C11 #11 37 37 6 37 -0.075 0.000 0.048 C11 C12 O17 C7 #7 37 37 6 37 0.073 0.000 0.048 C3 N13 O14 O15 #15 64 45 32 32 -0.979 0.003 0.150 C3 N13 O15 O14 #14 64 45 32 32 0.978 0.003 0.150 O14 N13 O15 C3 #3 32 45 32 64 -1.062 0.004 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0149 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 N4 15 63 64 66 0 -179.325 0.001 0.000 7.000 0.000 S1 C2 #2 C3 #3 N13 15 63 64 45 0 1.865 0.007 0.000 7.000 0.000 S1 C2 #2 N6 #6 C5 15 63 39 63 0 179.196 0.001 0.000 4.000 0.000 S1 C2 #2 N6 #6 C16 15 63 39 1 0 0.248 0.000 0.000 4.000 0.000 S1 C7 #7 N8 #8 C9 15 37 38 37 0 -178.620 0.004 0.000 7.000 0.000 S1 C7 #7 C12 #12 C11 15 37 37 37 0 178.857 0.003 0.000 7.000 0.000 S1 C7 #7 C12 #12 O17 15 37 37 6 0 -1.058 0.002 0.000 7.000 0.000 C2 S1 #1 C7 #7 N8 63 15 37 38 0 30.422 0.333 0.000 1.300 0.000 C2 S1 #1 C7 #7 C12 63 15 37 37 0 -149.384 0.337 0.000 1.300 0.000 C2 C3 #3 N4 #4 C5 63 64 66 63 0 0.322 0.000 0.000 7.000 0.000 C2 C3 #3 N13 #13 O14 63 64 45 32 0 31.176 0.482 0.000 1.800 0.000 C2 C3 #3 N13 #13 O15 63 64 45 32 0 -149.926 0.452 0.000 1.800 0.000 C2 N6 #6 C5 #5 N4 63 39 63 66 0 0.384 0.000 0.000 4.000 0.000 C2 N6 #6 C5 #5 H5 63 39 63 5 0 -179.566 0.000 0.000 4.000 0.000 C2 N6 #6 C16 #16 H161 63 39 1 5 0 -60.655 0.000 0.000 0.000 -0.113 C2 N6 #6 C16 #16 H162 63 39 1 5 0 60.379 0.000 0.000 0.000 -0.113 C2 N6 #6 C16 #16 H163 63 39 1 5 0 179.885 0.000 0.000 0.000 -0.113 C3 C2 #2 S1 #1 C7 64 63 15 37 0 48.793 0.805 0.000 1.423 0.000 C3 C2 #2 N6 #6 C5 64 63 39 63 0 -0.159 0.000 0.000 4.000 0.000 C3 C2 #2 N6 #6 C16 64 63 39 1 0 -179.107 0.001 0.000 4.000 0.000 C3 N4 #4 C5 #5 N6 64 66 63 39 0 -0.427 0.000 0.000 7.000 0.000 C3 N4 #4 C5 #5 H5 64 66 63 5 0 179.522 0.000 0.000 7.000 0.000 N4 C3 #3 C2 #2 N6 66 64 63 39 0 -0.098 0.000 0.000 7.000 0.000 N4 C3 #3 N13 #13 O14 66 64 45 32 0 -147.545 0.518 0.000 1.800 0.000 N4 C3 #3 N13 #13 O15 66 64 45 32 0 31.352 0.487 0.000 1.800 0.000 N4 C5 #5 N6 #6 C16 66 63 39 1 0 179.376 0.000 0.000 4.000 0.000 C5 N4 #4 C3 #3 N13 63 66 64 45 0 179.259 0.001 0.000 7.000 0.000 C5 N6 #6 C16 #16 H161 63 39 1 5 0 120.558 -0.113 0.000 0.000 -0.113 C5 N6 #6 C16 #16 H162 63 39 1 5 0 -118.408 -0.113 0.000 0.000 -0.113 C5 N6 #6 C16 #16 H163 63 39 1 5 0 1.098 -0.113 0.000 0.000 -0.113 N6 C2 #2 S1 #1 C7 39 63 15 37 0 -130.332 0.827 0.000 1.423 0.000 N6 C2 #2 C3 #3 N13 39 63 64 45 0 -178.907 0.003 0.000 7.000 0.000 C7 N8 #8 C9 #9 C10 37 38 37 37 0 -0.683 0.001 0.000 7.000 0.000 C7 N8 #8 C9 #9 H9 37 38 37 5 0 179.147 0.002 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.151 0.000 0.000 7.000 0.000 C7 C12 #12 C11 #11 H11 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000 C7 C12 #12 O17 #17 H17 37 37 6 29 0 170.027 0.084 0.000 2.801 0.000 N8 C7 #7 C12 #12 C11 38 37 37 37 0 -0.938 0.002 0.000 7.000 0.000 N8 C7 #7 C12 #12 O17 38 37 37 6 0 179.148 0.002 0.000 7.000 0.000 N8 C9 #9 C10 #10 C11 38 37 37 37 0 -0.058 0.000 0.000 7.000 0.000 N8 C9 #9 C10 #10 H10 38 37 37 5 0 179.885 0.000 0.000 7.000 0.000 C9 N8 #8 C7 #7 C12 37 38 37 37 0 1.182 0.003 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.322 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 O17 37 37 37 6 0 -179.932 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 C11 C12 #12 O17 #17 H17 37 37 6 29 0 -9.887 0.083 0.000 2.801 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.621 0.000 0.000 7.000 0.000 C16 N6 #6 C5 #5 H5 1 39 63 5 0 -0.575 0.000 0.000 4.000 0.000 O17 C12 #12 C11 #11 H11 6 37 37 5 0 0.093 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.354 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.1065 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 98.321 22.383 51.346 -28.963 71.868 4.071 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 S1 #1 4.006 -0.117 0.146 -0.263 5.467 4.075 0.118 C5 #5 S1 #1 3.882 -0.050 0.460 -0.509 -0.364 4.286 0.134 C7 #7 C3 #3 3.319 0.482 1.101 -0.618 9.315 4.193 0.068 C7 #7 C5 #5 4.764 -0.046 0.013 -0.059 1.036 4.193 0.068 C7 #7 N6 #6 3.861 -0.058 0.145 -0.202 1.247 4.095 0.069 N8 #8 C2 #2 2.873 1.713 2.815 -1.103 5.051 3.995 0.065 N8 #8 C3 #3 3.160 0.471 1.070 -0.599 -19.640 3.995 0.065 N8 #8 N4 #4 4.183 -0.048 0.013 -0.062 27.492 3.680 0.072 N8 #8 C5 #5 4.456 -0.048 0.016 -0.064 -1.668 3.995 0.065 N8 #8 N6 #6 3.819 -0.071 0.084 -0.154 -2.533 3.869 0.071 C9 #9 S1 #1 3.952 -0.084 0.369 -0.454 -1.568 4.286 0.134 C9 #9 C2 #2 4.169 -0.068 0.073 -0.141 -1.204 4.193 0.068 C9 #9 C3 #3 4.217 -0.068 0.063 -0.131 3.813 4.193 0.068 C10 #10 S1 #1 4.539 -0.120 0.064 -0.184 1.710 4.286 0.134 C10 #10 C7 #7 2.747 4.672 6.739 -2.067 -5.497 4.193 0.068 C11 #11 S1 #1 4.068 -0.117 0.258 -0.376 1.429 4.286 0.134 C11 #11 N8 #8 2.799 2.287 3.587 -1.300 8.129 3.995 0.065 C12 #12 C2 #2 3.988 -0.060 0.128 -0.188 -0.486 4.193 0.068 C12 #12 C3 #3 4.492 -0.059 0.028 -0.086 1.847 4.193 0.068 C12 #12 C9 #9 2.729 4.967 7.121 -2.155 1.183 4.193 0.068 N13 #13 S1 #1 3.515 0.349 1.224 -0.876 -10.573 4.215 0.134 N13 #13 C5 #5 3.508 0.099 0.490 -0.391 2.456 4.115 0.069 N13 #13 N6 #6 3.599 -0.016 0.275 -0.290 3.122 4.006 0.072 N13 #13 C7 #7 3.424 0.189 0.647 -0.458 37.804 4.115 0.069 N13 #13 N8 #8 3.298 0.122 0.536 -0.414 -59.091 3.895 0.070 N13 #13 C9 #9 4.016 -0.068 0.094 -0.162 12.559 4.115 0.069 N13 #13 C10 #10 4.765 -0.043 0.010 -0.053 -9.941 4.115 0.069 N13 #13 C12 #12 4.269 -0.066 0.043 -0.109 6.096 4.115 0.069 O14 #14 S1 #1 3.331 0.480 1.371 -0.890 8.045 4.075 0.120 O14 #14 C2 #2 2.946 1.094 1.959 -0.865 4.132 3.955 0.064 O14 #14 N4 #4 3.493 -0.071 0.117 -0.187 20.661 3.620 0.074 O14 #14 C5 #5 4.395 -0.048 0.016 -0.064 -1.418 3.955 0.064 O14 #14 N6 #6 4.196 -0.056 0.021 -0.077 -1.936 3.823 0.071 O14 #14 C7 #7 3.219 0.279 0.769 -0.490 -21.734 3.955 0.064 O14 #14 N8 #8 3.533 -0.069 0.124 -0.192 29.881 3.680 0.074 O14 #14 C9 #9 4.205 -0.057 0.029 -0.086 -6.494 3.955 0.064 O14 #14 C11 #11 4.410 -0.047 0.016 -0.063 5.808 3.955 0.064 O14 #14 C12 #12 3.724 -0.053 0.138 -0.191 -3.775 3.955 0.064 O15 #15 S1 #1 4.649 -0.080 0.021 -0.101 5.788 4.075 0.120 O15 #15 C2 #2 3.569 -0.020 0.232 -0.251 3.421 3.955 0.064 O15 #15 N4 #4 2.774 0.861 1.693 -0.832 25.923 3.620 0.074 O15 #15 C5 #5 4.014 -0.064 0.053 -0.117 -1.551 3.955 0.064 O15 #15 N6 #6 4.419 -0.044 0.011 -0.055 -1.839 3.823 0.071 O15 #15 C7 #7 4.299 -0.053 0.022 -0.074 -16.340 3.955 0.064 O15 #15 N8 #8 3.852 -0.068 0.041 -0.109 27.434 3.680 0.074 O15 #15 C9 #9 4.260 -0.054 0.025 -0.079 -6.410 3.955 0.064 C16 #16 S1 #1 3.179 1.654 3.164 -1.509 -3.105 4.180 0.128 C16 #16 C3 #3 3.596 0.013 0.314 -0.301 5.347 4.075 0.067 C16 #16 N4 #4 3.601 -0.059 0.131 -0.190 -9.857 3.795 0.067 C16 #16 C7 #7 4.510 -0.051 0.018 -0.068 7.660 4.075 0.067 O17 #17 S1 #1 3.052 1.749 3.223 -1.474 6.734 4.057 0.117 O17 #17 N8 #8 3.663 -0.073 0.070 -0.144 22.145 3.652 0.073 O17 #17 C9 #9 4.096 -0.059 0.037 -0.096 -6.824 3.936 0.063 O17 #17 C10 #10 3.651 -0.044 0.161 -0.205 5.375 3.936 0.063 O17 #17 O14 #14 4.187 -0.045 0.010 -0.055 21.700 3.590 0.076 H5 #18 C2 #2 3.254 0.028 0.161 -0.133 -1.081 3.793 0.025 H5 #18 C3 #3 3.195 0.050 0.200 -0.150 3.525 3.793 0.025 H5 #18 C16 #16 2.786 0.281 0.576 -0.295 3.366 3.599 0.028 H9 #19 C7 #7 3.278 0.021 0.148 -0.127 4.619 3.793 0.025 H9 #19 C11 #11 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025 H9 #19 C12 #12 3.815 -0.024 0.023 -0.047 1.063 3.793 0.025 H10 #20 C7 #7 3.831 -0.024 0.022 -0.046 5.282 3.793 0.025 H10 #20 N8 #8 3.384 -0.032 0.041 -0.073 -6.746 3.450 0.032 H10 #20 C12 #12 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025 H10 #20 H9 #19 2.495 0.047 0.180 -0.134 2.202 2.970 0.022 H11 #21 C7 #7 3.401 -0.004 0.096 -0.100 4.455 3.793 0.025 H11 #21 C9 #9 3.369 0.001 0.107 -0.106 1.748 3.793 0.025 H11 #21 O17 #17 2.649 0.224 0.533 -0.308 -7.369 3.325 0.035 H11 #21 H10 #20 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H161 #22 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044 H161 #22 C2 #2 2.846 0.380 0.696 -0.316 0.000 3.793 0.025 H161 #22 C3 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H161 #22 C5 #5 3.184 0.054 0.208 -0.153 0.000 3.793 0.025 H162 #23 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044 H162 #23 C2 #2 2.845 0.383 0.700 -0.317 0.000 3.793 0.025 H162 #23 C3 #3 4.003 -0.022 0.012 -0.034 0.000 3.793 0.025 H162 #23 C5 #5 3.172 0.060 0.217 -0.157 0.000 3.793 0.025 H163 #24 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044 H163 #24 C2 #2 3.393 -0.003 0.098 -0.101 0.000 3.793 0.025 H163 #24 C5 #5 2.585 1.152 1.735 -0.583 0.000 3.793 0.025 H163 #24 H5 #18 2.426 0.087 0.248 -0.161 0.000 2.970 0.022 H17 #25 C7 #7 3.203 -0.026 0.067 -0.093 14.177 3.403 0.031 H17 #25 C11 #11 2.403 1.007 1.600 -0.593 -6.853 3.403 0.031 H17 #25 H11 #21 2.246 0.114 0.288 -0.174 9.764 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUDJAM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40 N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3 C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1 C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28 H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5 H15 #21 5 H25 #22 5 H35 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC H15 #21 HC H25 #22 HC H35 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388 N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389 C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061 C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370 H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000 H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.03198 Bond Stretching 1.20997 Angle Bending 4.92712 Out-of-Plane Bending -1.17920 Stretch-Bend 0.53615 Bond Torsion Rotatable Bonds 15.69555 Ring Bonds 4.16124 Total Torsion 19.85679 Nonbonded vdW Repulsion 30.91459 vdW Attraction -19.33633 Net vdW 11.57826 Electrostatic 27.10289 RMS gradient = 2.14E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C6 #13 7 3 0 1.222 1.222 0.000 0.000 12.950 O2 #2 N3 #6 6 9 0 1.401 1.395 0.006 0.012 4.491 O2 #2 H2 #14 6 21 0 0.975 0.972 0.003 0.006 7.794 O3 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.008 4.491 O3 #3 H3 #15 6 21 0 0.976 0.972 0.004 0.008 7.794 N1 #4 C2 #9 40 3 0 1.388 1.370 0.018 0.143 6.110 N1 #4 C3 #10 40 22 0 1.454 1.459 -0.005 0.007 4.188 N1 #4 C4 #11 40 22 0 1.467 1.459 0.008 0.018 4.188 N2 #5 C1 #8 9 3 0 1.305 1.290 0.015 0.150 10.077 N3 #6 C2 #9 9 3 0 1.303 1.290 0.013 0.117 10.077 N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.018 5.829 N4 #7 H14 #16 10 28 0 1.010 1.015 -0.005 0.014 6.663 N4 #7 H24 #17 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #8 C2 #9 3 3 1 1.533 1.489 0.044 0.564 4.418 C1 #8 C5 #12 3 1 0 1.505 1.492 0.013 0.049 4.190 C3 #10 C4 #11 22 22 0 1.513 1.499 0.014 0.054 3.969 C3 #10 H13 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3 #10 H23 #19 22 5 0 1.081 1.082 -0.001 0.001 5.191 C4 #11 C6 #13 22 3 0 1.476 1.465 0.011 0.038 4.593 C4 #11 H4 #20 22 5 0 1.083 1.082 0.001 0.001 5.191 C5 #12 H15 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H25 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H35 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2100 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N3 O2 #2 H2 9 6 21 0 102.557 101.592 0.965 0.023 1.115 N2 O3 #3 H3 9 6 21 0 103.017 101.592 1.425 0.049 1.115 C2 N1 #4 C3 3 40 22 0 120.692 114.420 6.272 0.884 1.072 C2 N1 #4 C4 3 40 22 0 117.807 114.420 3.387 0.263 1.072 C3 N1 #4 C4 22 40 22 3 62.395 57.777 4.618 0.092 0.204 O3 N2 #5 C1 6 9 3 0 111.057 106.872 4.185 0.589 1.579 O2 N3 #6 C2 6 9 3 0 111.636 106.872 4.764 0.759 1.579 C6 N4 #7 H14 3 10 28 0 118.509 120.277 -1.768 0.040 0.575 C6 N4 #7 H24 3 10 28 0 120.486 120.277 0.209 0.001 0.575 H14 N4 #7 H24 28 10 28 0 119.282 115.630 3.652 0.124 0.435 N2 C1 #8 C2 9 3 3 1 117.561 115.704 1.857 0.078 1.050 N2 C1 #8 C5 9 3 1 0 125.697 119.788 5.909 0.718 0.978 C2 C1 #8 C5 3 3 1 1 116.737 114.612 2.125 0.118 1.214 N1 C2 #9 N3 40 3 9 0 129.245 128.078 1.167 0.025 0.844 N1 C2 #9 C1 40 3 3 1 116.534 117.124 -0.590 0.008 1.003 N3 C2 #9 C1 9 3 3 1 114.161 115.704 -1.543 0.055 1.050 N1 C3 #10 C4 40 22 22 3 59.212 61.163 -1.951 0.015 0.178 N1 C3 #10 H13 40 22 5 0 115.991 112.855 3.136 0.138 0.653 N1 C3 #10 H23 40 22 5 0 113.269 112.855 0.414 0.002 0.653 C4 C3 #10 H13 22 22 5 0 118.571 117.875 0.696 0.006 0.583 C4 C3 #10 H23 22 22 5 0 118.940 117.875 1.065 0.014 0.583 H13 C3 #10 H23 5 22 5 0 117.285 114.938 2.347 0.029 0.242 N1 C4 #11 C3 40 22 22 3 58.393 61.163 -2.770 0.031 0.178 N1 C4 #11 C6 40 22 3 0 115.559 114.288 1.271 0.036 1.033 N1 C4 #11 H4 40 22 5 0 116.924 112.855 4.069 0.230 0.653 C3 C4 #11 C6 22 22 3 0 121.234 119.252 1.982 0.073 0.861 C3 C4 #11 H4 22 22 5 0 116.509 117.875 -1.366 0.024 0.583 C6 C4 #11 H4 3 22 5 0 115.814 116.738 -0.924 0.011 0.559 C1 C5 #12 H15 3 1 5 0 110.610 108.385 2.225 0.069 0.650 C1 C5 #12 H25 3 1 5 0 109.154 108.385 0.769 0.008 0.650 C1 C5 #12 H35 3 1 5 0 110.690 108.385 2.305 0.074 0.650 H15 C5 #12 H25 5 1 5 0 109.215 108.836 0.379 0.002 0.516 H15 C5 #12 H35 5 1 5 0 107.730 108.836 -1.106 0.014 0.516 H25 C5 #12 H35 5 1 5 0 109.412 108.836 0.576 0.004 0.516 O1 C6 #13 N4 7 3 10 0 123.405 127.152 -3.747 0.286 0.907 O1 C6 #13 C4 7 3 22 0 121.744 121.851 -0.107 0.000 1.093 N4 C6 #13 C4 10 3 22 0 114.839 113.651 1.188 0.033 1.076 TOTAL ANGLE STRAIN ENERGY = 4.9271 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N3 O2 #2 H2 9 6 21 0 102.557 0.965 0.006 0.004 0.300 H2 O2 #2 N3 21 6 9 0 102.557 0.965 0.003 0.001 0.100 N2 O3 #3 H3 9 6 21 0 103.017 1.425 0.005 0.005 0.300 H3 O3 #3 N2 21 6 9 0 103.017 1.425 0.004 0.001 0.100 C2 N1 #4 C3 3 40 22 0 120.692 6.272 0.018 0.087 0.300 C3 N1 #4 C2 22 40 3 0 120.692 6.272 -0.005 -0.023 0.300 C2 N1 #4 C4 3 40 22 0 117.807 3.387 0.018 0.047 0.300 C4 N1 #4 C2 22 40 3 0 117.807 3.387 0.008 0.020 0.300 C3 N1 #4 C4 22 40 22 5 62.395 4.618 -0.005 -0.017 0.300 C4 N1 #4 C3 22 40 22 5 62.395 4.618 0.008 0.027 0.300 O3 N2 #5 C1 6 9 3 0 111.057 4.185 0.005 0.016 0.300 C1 N2 #5 O3 3 9 6 0 111.057 4.185 0.015 0.046 0.300 O2 N3 #6 C2 6 9 3 0 111.636 4.764 0.006 0.022 0.300 C2 N3 #6 O2 3 9 6 0 111.636 4.764 0.013 0.046 0.300 C6 N4 #7 H14 3 10 28 0 118.509 -1.768 -0.007 0.004 0.137 H14 N4 #7 C6 28 10 3 0 118.509 -1.768 -0.005 0.002 0.066 C6 N4 #7 H24 3 10 28 0 120.486 0.209 -0.007 0.000 0.137 H24 N4 #7 C6 28 10 3 0 120.486 0.209 0.002 0.000 0.066 H14 N4 #7 H24 28 10 28 0 119.282 3.652 -0.005 -0.004 0.081 H24 N4 #7 H14 28 10 28 0 119.282 3.652 0.002 0.001 0.081 N2 C1 #8 C2 9 3 3 1 117.561 1.857 0.015 0.020 0.300 C2 C1 #8 N2 3 3 9 1 117.561 1.857 0.044 0.062 0.300 N2 C1 #8 C5 9 3 1 0 125.697 5.909 0.015 0.065 0.300 C5 C1 #8 N2 1 3 9 0 125.697 5.909 0.013 0.057 0.300 C2 C1 #8 C5 3 3 1 2 116.737 2.125 0.044 0.034 0.145 C5 C1 #8 C2 1 3 3 2 116.737 2.125 0.013 0.021 0.303 N1 C2 #9 N3 40 3 9 0 129.245 1.167 0.018 0.014 0.260 N3 C2 #9 N1 9 3 40 0 129.245 1.167 0.013 0.026 0.680 N1 C2 #9 C1 40 3 3 1 116.534 -0.590 0.018 -0.008 0.300 C1 C2 #9 N1 3 3 40 1 116.534 -0.590 0.044 -0.020 0.300 N3 C2 #9 C1 9 3 3 1 114.161 -1.543 0.013 -0.015 0.300 C1 C2 #9 N3 3 3 9 1 114.161 -1.543 0.044 -0.051 0.300 N1 C3 #10 C4 40 22 22 5 59.212 -1.951 -0.005 0.007 0.300 C4 C3 #10 N1 22 22 40 5 59.212 -1.951 0.014 -0.021 0.300 N1 C3 #10 H13 40 22 5 0 115.991 3.136 -0.005 -0.012 0.300 H13 C3 #10 N1 5 22 40 0 115.991 3.136 -0.002 -0.001 0.100 N1 C3 #10 H23 40 22 5 0 113.269 0.414 -0.005 -0.002 0.300 H23 C3 #10 N1 5 22 40 0 113.269 0.414 -0.001 0.000 0.100 C4 C3 #10 H13 22 22 5 0 118.571 0.696 0.014 0.003 0.108 H13 C3 #10 C4 5 22 22 0 118.571 0.696 -0.002 0.000 0.181 C4 C3 #10 H23 22 22 5 0 118.940 1.065 0.014 0.004 0.108 H23 C3 #10 C4 5 22 22 0 118.940 1.065 -0.001 -0.001 0.181 H13 C3 #10 H23 5 22 5 0 117.285 2.347 -0.002 -0.002 0.254 H23 C3 #10 H13 5 22 5 0 117.285 2.347 -0.001 -0.002 0.254 N1 C4 #11 C3 40 22 22 5 58.393 -2.770 0.008 -0.016 0.300 C3 C4 #11 N1 22 22 40 5 58.393 -2.770 0.014 -0.029 0.300 N1 C4 #11 C6 40 22 3 0 115.559 1.271 0.008 0.007 0.300 C6 C4 #11 N1 3 22 40 0 115.559 1.271 0.011 0.010 0.300 N1 C4 #11 H4 40 22 5 0 116.924 4.069 0.008 0.024 0.300 H4 C4 #11 N1 5 22 40 0 116.924 4.069 0.001 0.001 0.100 C3 C4 #11 C6 22 22 3 0 121.234 1.982 0.014 0.021 0.300 C6 C4 #11 C3 3 22 22 0 121.234 1.982 0.011 0.016 0.300 C3 C4 #11 H4 22 22 5 0 116.509 -1.366 0.014 -0.005 0.108 H4 C4 #11 C3 5 22 22 0 116.509 -1.366 0.001 -0.001 0.181 C6 C4 #11 H4 3 22 5 0 115.814 -0.924 0.011 -0.008 0.300 H4 C4 #11 C6 5 22 3 0 115.814 -0.924 0.001 0.000 0.100 C1 C5 #12 H15 3 1 5 0 110.610 2.225 0.013 0.011 0.157 H15 C5 #12 C1 5 1 3 0 110.610 2.225 0.000 0.000 0.115 C1 C5 #12 H25 3 1 5 0 109.154 0.769 0.013 0.004 0.157 H25 C5 #12 C1 5 1 3 0 109.154 0.769 0.000 0.000 0.115 C1 C5 #12 H35 3 1 5 0 110.690 2.305 0.013 0.012 0.157 H35 C5 #12 C1 5 1 3 0 110.690 2.305 0.000 0.000 0.115 H15 C5 #12 H25 5 1 5 0 109.215 0.379 0.000 0.000 0.115 H25 C5 #12 H15 5 1 5 0 109.215 0.379 0.000 0.000 0.115 H15 C5 #12 H35 5 1 5 0 107.730 -1.106 0.000 0.000 0.115 H35 C5 #12 H15 5 1 5 0 107.730 -1.106 0.000 0.000 0.115 H25 C5 #12 H35 5 1 5 0 109.412 0.576 0.000 0.000 0.115 H35 C5 #12 H25 5 1 5 0 109.412 0.576 0.000 0.000 0.115 O1 C6 #13 N4 7 3 10 0 123.405 -3.747 0.000 0.000 0.771 N4 C6 #13 O1 10 3 7 0 123.405 -3.747 -0.007 0.022 0.353 O1 C6 #13 C4 7 3 22 0 121.744 -0.107 0.000 0.000 0.300 C4 C6 #13 O1 22 3 7 0 121.744 -0.107 0.011 -0.001 0.300 N4 C6 #13 C4 10 3 22 0 114.839 1.188 -0.007 -0.006 0.300 C4 C6 #13 N4 22 3 10 0 114.839 1.188 0.011 0.010 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5361 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 C4 #11 3 40 22 22 -57.655 -0.364 -0.005 C2 N1 C4 C3 #10 3 40 22 22 55.220 -0.334 -0.005 C3 N1 C4 C2 #9 22 40 22 3 -55.067 -0.332 -0.005 C6 N4 H14 H24 #17 3 10 28 28 12.936 -0.070 -0.019 C6 N4 H24 H14 #16 3 10 28 28 -13.196 -0.073 -0.019 H14 N4 H24 C6 #13 28 10 28 3 13.034 -0.071 -0.019 N2 C1 C2 C5 #12 9 3 3 1 -0.664 0.001 0.130 N2 C1 C5 C2 #9 9 3 1 3 0.725 0.001 0.130 C2 C1 C5 N2 #5 3 3 1 9 -0.659 0.001 0.130 N1 C2 N3 C1 #8 40 3 9 3 -2.685 0.021 0.130 N1 C2 C1 N3 #6 40 3 3 9 2.324 0.015 0.130 N3 C2 C1 N1 #4 9 3 3 40 -2.279 0.015 0.130 O1 C6 N4 C4 #11 7 3 10 22 -1.119 0.004 0.130 O1 C6 C4 N4 #7 7 3 22 10 1.098 0.003 0.130 N4 C6 C4 O1 #1 10 3 22 7 -1.029 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1792 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C6 #13 N4 #7 H14 7 3 10 28 0 -7.866 1.086 1.435 4.975 -0.454 O1 C6 #13 N4 #7 H24 7 3 10 28 0 -172.809 0.068 1.435 4.975 -0.454 O1 C6 #13 C4 #11 N1 7 3 22 40 0 125.577 0.656 0.000 0.400 0.400 O1 C6 #13 C4 #11 C3 7 3 22 22 0 58.493 0.291 0.000 0.400 0.400 O1 C6 #13 C4 #11 H4 7 3 22 5 0 -92.340 0.624 0.000 0.400 0.400 O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.315 0.000 0.000 16.000 0.000 O2 N3 #6 C2 #9 C1 6 9 3 3 0 -176.741 0.052 0.000 16.000 0.000 O3 N2 #5 C1 #8 C2 6 9 3 3 0 -179.000 0.005 0.000 16.000 0.000 O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.183 0.000 0.000 16.000 0.000 N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.555 0.264 0.000 0.600 0.000 N1 C2 #9 C1 #8 C5 40 3 3 1 1 139.188 0.256 0.000 0.600 0.000 N1 C3 #10 C4 #11 C6 40 22 22 3 0 102.667 0.191 0.000 0.000 0.236 N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.691 0.208 0.000 0.000 0.236 N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.855 0.201 0.000 0.000 0.236 N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.305 0.184 0.000 0.000 0.236 N1 C4 #11 C6 #13 N4 40 22 3 10 0 -55.633 0.000 0.000 0.000 0.000 N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.897 0.291 0.000 0.600 0.000 N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.581 0.138 0.000 0.400 0.300 N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.231 0.474 0.000 0.400 0.300 N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.252 0.240 0.000 0.400 0.300 N3 C2 #9 N1 #4 C3 9 3 40 22 0 54.877 2.609 0.000 3.900 0.000 N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.650 2.445 0.000 3.900 0.000 N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.360 0.283 0.000 0.600 0.000 N4 C6 #13 C4 #11 C3 10 3 22 22 0 -122.717 0.000 0.000 0.000 0.000 N4 C6 #13 C4 #11 H4 10 3 22 5 0 86.450 0.000 0.000 0.000 0.000 C1 N2 #5 O3 #3 H3 3 9 6 21 0 173.078 0.052 0.000 3.600 0.000 C1 C2 #9 N1 #4 C3 3 3 40 22 2 -128.125 2.228 0.000 3.600 0.000 C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.351 2.436 0.000 3.600 0.000 C2 N1 #4 C3 #10 C4 3 40 22 22 0 107.566 0.267 0.000 0.000 0.297 C2 N1 #4 C3 #10 H13 3 40 22 5 0 -1.634 0.296 0.000 0.000 0.297 C2 N1 #4 C3 #10 H23 3 40 22 5 0 -141.523 0.212 0.000 0.000 0.297 C2 N1 #4 C4 #11 C3 3 40 22 22 0 -112.050 0.284 0.000 0.000 0.297 C2 N1 #4 C4 #11 C6 3 40 22 3 0 135.580 0.250 0.000 0.000 0.297 C2 N1 #4 C4 #11 H4 3 40 22 5 0 -6.071 0.290 0.000 0.000 0.297 C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.623 0.044 0.000 3.600 0.000 C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.231 0.311 0.000 0.000 0.446 C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.958 0.313 0.000 0.000 0.446 C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.559 0.318 0.000 0.000 0.446 C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.370 0.285 0.000 0.000 0.297 C3 N1 #4 C4 #11 H4 22 40 22 5 0 105.978 0.259 0.000 0.000 0.297 C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.200 0.274 0.000 0.000 0.297 C4 N1 #4 C3 #10 H23 22 40 22 5 0 110.911 0.280 0.000 0.000 0.297 C4 C6 #13 N4 #7 H14 22 3 10 28 0 173.366 0.080 0.000 6.000 0.000 C4 C6 #13 N4 #7 H24 22 3 10 28 0 8.423 0.129 0.000 6.000 0.000 C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.477 0.103 0.000 0.000 0.236 C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.363 0.236 0.000 0.000 0.236 H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.835 0.235 0.000 0.000 0.236 H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.005 0.106 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 19.8568 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.377 11.578 30.915 -19.336 27.103 15.696 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.464 -0.052 0.169 -0.221 15.673 3.717 0.070 N1 #4 O2 #2 2.707 1.732 2.886 -1.154 11.810 3.742 0.071 N1 #4 O3 #3 4.234 -0.049 0.014 -0.063 10.136 3.742 0.071 N2 #5 N1 #4 2.886 1.092 2.008 -0.915 16.883 3.841 0.072 N3 #6 N2 #5 3.443 -0.031 0.239 -0.269 18.765 3.789 0.072 N4 #7 O3 #3 3.981 -0.063 0.032 -0.095 22.211 3.742 0.071 N4 #7 N1 #4 2.936 1.033 1.926 -0.893 25.889 3.890 0.072 N4 #7 N2 #5 3.133 0.300 0.840 -0.540 42.816 3.841 0.072 C1 #8 O2 #2 3.644 -0.062 0.114 -0.176 -8.839 3.799 0.067 C1 #8 N4 #7 3.784 -0.065 0.115 -0.181 -26.951 3.938 0.070 C2 #9 O3 #3 3.666 -0.064 0.106 -0.169 -11.293 3.799 0.067 C2 #9 N4 #7 3.846 -0.068 0.094 -0.163 -34.093 3.938 0.070 C3 #10 O1 #1 3.127 0.200 0.647 -0.447 1.385 3.776 0.066 C3 #10 O2 #2 2.919 0.753 1.494 -0.741 1.169 3.799 0.067 C3 #10 N2 #5 4.223 -0.057 0.024 -0.081 1.236 3.892 0.069 C3 #10 N3 #6 3.140 0.353 0.909 -0.556 1.242 3.892 0.069 C3 #10 N4 #7 3.599 -0.036 0.215 -0.251 1.692 3.938 0.070 C3 #10 C1 #8 3.673 -0.042 0.188 -0.230 -0.807 3.984 0.068 C4 #11 O2 #2 3.890 -0.065 0.050 -0.115 -1.960 3.799 0.067 C4 #11 N2 #5 3.298 0.118 0.523 -0.405 -3.511 3.892 0.069 C4 #11 N3 #6 3.563 -0.037 0.209 -0.246 -2.440 3.892 0.069 C4 #11 C1 #8 3.024 0.899 1.708 -0.809 2.175 3.984 0.068 C5 #12 O2 #2 4.262 -0.047 0.014 -0.061 -1.583 3.771 0.068 C5 #12 O3 #3 2.687 1.972 3.185 -1.213 -1.871 3.771 0.068 C5 #12 N1 #4 3.726 -0.062 0.130 -0.193 -1.561 3.914 0.070 C5 #12 N3 #6 2.902 1.070 1.959 -0.889 -2.640 3.867 0.069 C5 #12 C4 #11 4.051 -0.066 0.051 -0.117 0.341 3.961 0.068 C6 #13 N2 #5 3.741 -0.065 0.114 -0.179 -28.311 3.892 0.069 C6 #13 C1 #8 3.952 -0.068 0.075 -0.143 20.334 3.984 0.068 C6 #13 C2 #9 3.631 -0.032 0.216 -0.248 21.312 3.984 0.068 H2 #14 C2 #9 3.008 -0.016 0.104 -0.120 16.290 3.299 0.033 H3 #15 C1 #8 3.008 -0.016 0.104 -0.120 12.674 3.299 0.033 H14 #16 O1 #1 2.524 -0.018 0.012 -0.031 -20.406 2.443 0.019 H14 #16 C4 #11 3.319 -0.033 0.030 -0.063 1.887 3.299 0.033 H24 #17 N1 #4 2.671 -0.017 0.012 -0.029 -17.522 2.602 0.017 H24 #17 N2 #5 2.199 0.020 0.115 -0.095 -28.030 2.561 0.018 H24 #17 C1 #8 3.019 -0.017 0.099 -0.117 15.574 3.299 0.033 H24 #17 C2 #9 3.285 -0.033 0.035 -0.067 18.422 3.299 0.033 H24 #17 C4 #11 2.546 0.344 0.695 -0.351 2.449 3.299 0.033 H13 #18 O2 #2 2.615 0.278 0.614 -0.336 -4.200 3.325 0.035 H13 #18 N3 #6 2.947 0.058 0.245 -0.187 -5.683 3.489 0.031 H13 #18 C1 #8 3.894 -0.024 0.011 -0.035 3.275 3.633 0.027 H13 #18 C2 #9 2.646 0.619 1.045 -0.427 4.619 3.633 0.027 H13 #18 C6 #13 3.525 -0.027 0.040 -0.067 4.388 3.633 0.027 H23 #19 O1 #1 3.045 -0.025 0.092 -0.117 -6.115 3.280 0.036 H23 #19 O2 #2 3.385 -0.035 0.028 -0.063 -3.258 3.325 0.035 H23 #19 N4 #7 3.836 -0.025 0.011 -0.037 -6.837 3.563 0.030 H23 #19 C2 #9 3.313 -0.013 0.087 -0.100 3.703 3.633 0.027 H23 #19 C6 #13 2.819 0.266 0.550 -0.284 5.469 3.633 0.027 H4 #20 O1 #1 2.971 -0.013 0.125 -0.138 -4.700 3.280 0.036 H4 #20 N2 #5 3.290 -0.026 0.065 -0.091 -5.100 3.489 0.031 H4 #20 N3 #6 3.672 -0.028 0.016 -0.045 -4.577 3.489 0.031 H4 #20 N4 #7 2.946 0.094 0.298 -0.204 -6.650 3.563 0.030 H4 #20 C1 #8 2.835 0.244 0.518 -0.274 4.477 3.633 0.027 H4 #20 C2 #9 2.621 0.693 1.147 -0.454 4.663 3.633 0.027 H4 #20 C5 #12 3.507 -0.027 0.039 -0.066 0.569 3.599 0.028 H4 #20 H13 #18 2.514 0.038 0.166 -0.128 0.972 2.970 0.022 H4 #20 H23 #19 3.131 -0.020 0.011 -0.031 0.783 2.970 0.022 H15 #21 N1 #4 3.763 -0.027 0.015 -0.042 0.000 3.563 0.030 H15 #21 N2 #5 3.349 -0.029 0.052 -0.081 0.000 3.489 0.031 H15 #21 N3 #6 2.701 0.312 0.639 -0.327 0.000 3.489 0.031 H15 #21 C2 #9 2.642 0.629 1.059 -0.430 0.000 3.633 0.027 H25 #22 O3 #3 2.963 -0.002 0.148 -0.150 0.000 3.325 0.035 H25 #22 N2 #5 2.957 0.053 0.236 -0.183 0.000 3.489 0.031 H25 #22 N3 #6 3.127 -0.005 0.122 -0.127 0.000 3.489 0.031 H25 #22 C2 #9 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H35 #23 O3 #3 2.459 0.659 1.156 -0.498 0.000 3.325 0.035 H35 #23 N2 #5 2.743 0.246 0.543 -0.297 0.000 3.489 0.031 H35 #23 C2 #9 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUDNEU RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5 H101 #33 5 H102 #34 5 H103 #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC H101 #33 HC H102 #34 HC H103 #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081 C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280 C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.57412 Bond Stretching 13.27077 Angle Bending 9.53065 Out-of-Plane Bending 0.00000 Stretch-Bend -11.34504 Bond Torsion Rotatable Bonds 2.24571 Ring Bonds -1.18767 Total Torsion 1.05804 Nonbonded vdW Repulsion 46.39028 vdW Attraction -32.31088 Net vdW 14.07940 Electrostatic 19.98030 RMS gradient = 1.55E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C1 #4 19 1 0 1.875 1.830 0.045 0.378 2.866 SI1 #1 C2 #5 19 1 0 1.878 1.830 0.048 0.432 2.866 SI1 #1 C3 #6 19 1 0 1.875 1.830 0.045 0.382 2.866 SI1 #1 C4 #7 19 1 0 2.097 1.830 0.267 9.287 2.866 O1 #2 C4 #7 6 1 0 1.455 1.418 0.037 0.463 5.047 O1 #2 C10 #13 6 1 0 1.418 1.418 0.000 0.000 5.047 O2 #3 C9 #12 6 1 0 1.431 1.418 0.013 0.057 5.047 O2 #3 H1 #14 6 21 0 0.973 0.972 0.001 0.001 7.794 C1 #4 H11 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #4 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #4 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #5 H21 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H31 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H32 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 C5 #8 1 1 0 1.560 1.508 0.052 0.747 4.258 C4 #7 C9 #12 1 1 0 1.564 1.508 0.056 0.849 4.258 C5 #8 C6 #9 1 1 0 1.532 1.508 0.024 0.169 4.258 C5 #8 H51 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #8 H52 #25 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.093 4.258 C6 #9 H61 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H62 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #10 C8 #11 1 1 0 1.529 1.508 0.021 0.134 4.258 C7 #10 H71 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H72 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.237 4.258 C8 #11 H81 #30 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #11 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H91 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H101 #33 1 5 0 1.090 1.093 -0.003 0.002 4.766 C10 #13 H102 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #13 H103 #35 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 13.2708 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 111.151 113.339 -2.188 0.066 0.616 C1 SI1 #1 C3 1 19 1 0 110.349 113.339 -2.990 0.123 0.616 C1 SI1 #1 C4 1 19 1 0 108.687 113.339 -4.652 0.302 0.616 C2 SI1 #1 C3 1 19 1 0 110.252 113.339 -3.087 0.132 0.616 C2 SI1 #1 C4 1 19 1 0 106.764 113.339 -6.575 0.611 0.616 C3 SI1 #1 C4 1 19 1 0 109.550 113.339 -3.789 0.199 0.616 C4 O1 #2 C10 1 6 1 0 117.723 106.926 10.797 2.829 1.197 C9 O2 #3 H1 1 6 21 0 107.641 106.503 1.138 0.022 0.793 SI1 C1 #4 H11 19 1 5 0 110.261 113.195 -2.934 0.087 0.450 SI1 C1 #4 H12 19 1 5 0 110.833 113.195 -2.362 0.056 0.450 SI1 C1 #4 H13 19 1 5 0 111.604 113.195 -1.591 0.025 0.450 H11 C1 #4 H12 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 H11 C1 #4 H13 5 1 5 0 107.881 108.836 -0.955 0.010 0.516 H12 C1 #4 H13 5 1 5 0 108.220 108.836 -0.616 0.004 0.516 SI1 C2 #5 H21 19 1 5 0 110.925 113.195 -2.270 0.052 0.450 SI1 C2 #5 H22 19 1 5 0 110.605 113.195 -2.590 0.067 0.450 SI1 C2 #5 H23 19 1 5 0 110.493 113.195 -2.702 0.073 0.450 H21 C2 #5 H22 5 1 5 0 108.294 108.836 -0.542 0.003 0.516 H21 C2 #5 H23 5 1 5 0 108.180 108.836 -0.656 0.005 0.516 H22 C2 #5 H23 5 1 5 0 108.253 108.836 -0.583 0.004 0.516 SI1 C3 #6 H31 19 1 5 0 110.303 113.195 -2.892 0.084 0.450 SI1 C3 #6 H32 19 1 5 0 111.162 113.195 -2.033 0.041 0.450 SI1 C3 #6 H33 19 1 5 0 111.007 113.195 -2.188 0.048 0.450 H31 C3 #6 H32 5 1 5 0 107.986 108.836 -0.850 0.008 0.516 H31 C3 #6 H33 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 H32 C3 #6 H33 5 1 5 0 108.400 108.836 -0.436 0.002 0.516 SI1 C4 #7 O1 19 1 6 0 111.818 117.214 -5.396 0.600 0.906 SI1 C4 #7 C5 19 1 1 0 106.989 115.436 -8.447 1.251 0.755 SI1 C4 #7 C9 19 1 1 0 110.788 115.436 -4.648 0.369 0.755 O1 C4 #7 C5 6 1 1 0 104.666 108.133 -3.467 0.268 0.992 O1 C4 #7 C9 6 1 1 0 113.176 108.133 5.043 0.534 0.992 C5 C4 #7 C9 1 1 1 0 109.001 109.608 -0.607 0.007 0.851 C4 C5 #8 C6 1 1 1 0 111.673 109.608 2.065 0.078 0.851 C4 C5 #8 H51 1 1 5 0 111.107 110.549 0.558 0.004 0.636 C4 C5 #8 H52 1 1 5 0 110.188 110.549 -0.361 0.002 0.636 C6 C5 #8 H51 1 1 5 0 108.348 110.549 -2.201 0.069 0.636 C6 C5 #8 H52 1 1 5 0 108.106 110.549 -2.443 0.085 0.636 H51 C5 #8 H52 5 1 5 0 107.265 108.836 -1.571 0.028 0.516 C5 C6 #9 C7 1 1 1 0 111.891 109.608 2.283 0.096 0.851 C5 C6 #9 H61 1 1 5 0 109.419 110.549 -1.130 0.018 0.636 C5 C6 #9 H62 1 1 5 0 109.835 110.549 -0.714 0.007 0.636 C7 C6 #9 H61 1 1 5 0 109.474 110.549 -1.075 0.016 0.636 C7 C6 #9 H62 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 H61 C6 #9 H62 5 1 5 0 106.616 108.836 -2.220 0.057 0.516 C6 C7 #10 C8 1 1 1 0 112.057 109.608 2.449 0.110 0.851 C6 C7 #10 H71 1 1 5 0 109.553 110.549 -0.996 0.014 0.636 C6 C7 #10 H72 1 1 5 0 109.322 110.549 -1.227 0.021 0.636 C8 C7 #10 H71 1 1 5 0 109.509 110.549 -1.040 0.015 0.636 C8 C7 #10 H72 1 1 5 0 109.601 110.549 -0.948 0.013 0.636 H71 C7 #10 H72 5 1 5 0 106.650 108.836 -2.186 0.055 0.516 C7 C8 #11 C9 1 1 1 0 111.954 109.608 2.346 0.101 0.851 C7 C8 #11 H81 1 1 5 0 108.375 110.549 -2.174 0.067 0.636 C7 C8 #11 H82 1 1 5 0 109.266 110.549 -1.283 0.023 0.636 C9 C8 #11 H81 1 1 5 0 109.820 110.549 -0.729 0.007 0.636 C9 C8 #11 H82 1 1 5 0 110.218 110.549 -0.331 0.002 0.636 H81 C8 #11 H82 5 1 5 0 107.067 108.836 -1.769 0.036 0.516 O2 C9 #12 C4 6 1 1 0 110.988 108.133 2.855 0.174 0.992 O2 C9 #12 C8 6 1 1 0 108.185 108.133 0.052 0.000 0.992 O2 C9 #12 H91 6 1 5 0 106.912 108.577 -1.665 0.048 0.781 C4 C9 #12 C8 1 1 1 0 110.854 109.608 1.246 0.029 0.851 C4 C9 #12 H91 1 1 5 0 110.751 110.549 0.202 0.001 0.636 C8 C9 #12 H91 1 1 5 0 109.025 110.549 -1.524 0.033 0.636 O1 C10 #13 H101 6 1 5 0 111.738 108.577 3.161 0.167 0.781 O1 C10 #13 H102 6 1 5 0 107.675 108.577 -0.902 0.014 0.781 O1 C10 #13 H103 6 1 5 0 111.639 108.577 3.062 0.157 0.781 H101 C10 #13 H102 5 1 5 0 107.607 108.836 -1.229 0.017 0.516 H101 C10 #13 H103 5 1 5 0 110.453 108.836 1.617 0.029 0.516 H102 C10 #13 H103 5 1 5 0 107.510 108.836 -1.326 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 9.5306 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 111.151 -2.188 0.045 -0.074 0.300 C2 SI1 #1 C1 1 19 1 0 111.151 -2.188 0.048 -0.079 0.300 C1 SI1 #1 C3 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300 C3 SI1 #1 C1 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300 C1 SI1 #1 C4 1 19 1 0 108.687 -4.652 0.045 -0.157 0.300 C4 SI1 #1 C1 1 19 1 0 108.687 -4.652 0.267 -0.935 0.300 C2 SI1 #1 C3 1 19 1 0 110.252 -3.087 0.048 -0.112 0.300 C3 SI1 #1 C2 1 19 1 0 110.252 -3.087 0.045 -0.105 0.300 C2 SI1 #1 C4 1 19 1 0 106.764 -6.575 0.048 -0.238 0.300 C4 SI1 #1 C2 1 19 1 0 106.764 -6.575 0.267 -1.322 0.300 C3 SI1 #1 C4 1 19 1 0 109.550 -3.789 0.045 -0.129 0.300 C4 SI1 #1 C3 1 19 1 0 109.550 -3.789 0.267 -0.762 0.300 C4 O1 #2 C10 1 6 1 0 117.723 10.797 0.037 0.310 0.309 C10 O1 #2 C4 1 6 1 0 117.723 10.797 0.000 0.004 0.309 C9 O2 #3 H1 1 6 21 0 107.641 1.138 0.013 0.009 0.256 H1 O2 #3 C9 21 6 1 0 107.641 1.138 0.001 0.000 0.143 SI1 C1 #4 H11 19 1 5 0 110.261 -2.934 0.045 -0.115 0.350 H11 C1 #4 SI1 5 1 19 0 110.261 -2.934 0.001 0.000 0.050 SI1 C1 #4 H12 19 1 5 0 110.833 -2.362 0.045 -0.093 0.350 H12 C1 #4 SI1 5 1 19 0 110.833 -2.362 0.001 0.000 0.050 SI1 C1 #4 H13 19 1 5 0 111.604 -1.591 0.045 -0.063 0.350 H13 C1 #4 SI1 5 1 19 0 111.604 -1.591 0.000 0.000 0.050 H11 C1 #4 H12 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 H12 C1 #4 H11 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 H11 C1 #4 H13 5 1 5 0 107.881 -0.955 0.001 0.000 0.115 H13 C1 #4 H11 5 1 5 0 107.881 -0.955 0.000 0.000 0.115 H12 C1 #4 H13 5 1 5 0 108.220 -0.616 0.001 0.000 0.115 H13 C1 #4 H12 5 1 5 0 108.220 -0.616 0.000 0.000 0.115 SI1 C2 #5 H21 19 1 5 0 110.925 -2.270 0.048 -0.096 0.350 H21 C2 #5 SI1 5 1 19 0 110.925 -2.270 0.001 0.000 0.050 SI1 C2 #5 H22 19 1 5 0 110.605 -2.590 0.048 -0.109 0.350 H22 C2 #5 SI1 5 1 19 0 110.605 -2.590 0.001 0.000 0.050 SI1 C2 #5 H23 19 1 5 0 110.493 -2.702 0.048 -0.114 0.350 H23 C2 #5 SI1 5 1 19 0 110.493 -2.702 0.001 0.000 0.050 H21 C2 #5 H22 5 1 5 0 108.294 -0.542 0.001 0.000 0.115 H22 C2 #5 H21 5 1 5 0 108.294 -0.542 0.001 0.000 0.115 H21 C2 #5 H23 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H23 C2 #5 H21 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H22 C2 #5 H23 5 1 5 0 108.253 -0.583 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 108.253 -0.583 0.001 0.000 0.115 SI1 C3 #6 H31 19 1 5 0 110.303 -2.892 0.045 -0.114 0.350 H31 C3 #6 SI1 5 1 19 0 110.303 -2.892 0.001 0.000 0.050 SI1 C3 #6 H32 19 1 5 0 111.162 -2.033 0.045 -0.080 0.350 H32 C3 #6 SI1 5 1 19 0 111.162 -2.033 0.000 0.000 0.050 SI1 C3 #6 H33 19 1 5 0 111.007 -2.188 0.045 -0.087 0.350 H33 C3 #6 SI1 5 1 19 0 111.007 -2.188 0.001 0.000 0.050 H31 C3 #6 H32 5 1 5 0 107.986 -0.850 0.001 0.000 0.115 H32 C3 #6 H31 5 1 5 0 107.986 -0.850 0.000 0.000 0.115 H31 C3 #6 H33 5 1 5 0 107.863 -0.973 0.001 0.000 0.115 H33 C3 #6 H31 5 1 5 0 107.863 -0.973 0.001 0.000 0.115 H32 C3 #6 H33 5 1 5 0 108.400 -0.436 0.000 0.000 0.115 H33 C3 #6 H32 5 1 5 0 108.400 -0.436 0.001 0.000 0.115 SI1 C4 #7 O1 19 1 6 0 111.818 -5.396 0.267 -1.808 0.500 O1 C4 #7 SI1 6 1 19 0 111.818 -5.396 0.037 -0.151 0.300 SI1 C4 #7 C5 19 1 1 0 106.989 -8.447 0.267 -2.831 0.500 C5 C4 #7 SI1 1 1 19 0 106.989 -8.447 0.052 -0.331 0.300 SI1 C4 #7 C9 19 1 1 0 110.788 -4.648 0.267 -1.558 0.500 C9 C4 #7 SI1 1 1 19 0 110.788 -4.648 0.056 -0.195 0.300 O1 C4 #7 C5 6 1 1 0 104.666 -3.467 0.037 -0.135 0.417 C5 C4 #7 O1 1 1 6 0 104.666 -3.467 0.052 -0.078 0.173 O1 C4 #7 C9 6 1 1 0 113.176 5.043 0.037 0.196 0.417 C9 C4 #7 O1 1 1 6 0 113.176 5.043 0.056 0.122 0.173 C5 C4 #7 C9 1 1 1 0 109.001 -0.607 0.052 -0.016 0.206 C9 C4 #7 C5 1 1 1 0 109.001 -0.607 0.056 -0.017 0.206 C4 C5 #8 C6 1 1 1 0 111.673 2.065 0.052 0.056 0.206 C6 C5 #8 C4 1 1 1 0 111.673 2.065 0.024 0.026 0.206 C4 C5 #8 H51 1 1 5 0 111.107 0.558 0.052 0.017 0.227 H51 C5 #8 C4 5 1 1 0 111.107 0.558 0.003 0.000 0.070 C4 C5 #8 H52 1 1 5 0 110.188 -0.361 0.052 -0.011 0.227 H52 C5 #8 C4 5 1 1 0 110.188 -0.361 0.005 0.000 0.070 C6 C5 #8 H51 1 1 5 0 108.348 -2.201 0.024 -0.030 0.227 H51 C5 #8 C6 5 1 1 0 108.348 -2.201 0.003 -0.001 0.070 C6 C5 #8 H52 1 1 5 0 108.106 -2.443 0.024 -0.034 0.227 H52 C5 #8 C6 5 1 1 0 108.106 -2.443 0.005 -0.002 0.070 H51 C5 #8 H52 5 1 5 0 107.265 -1.571 0.003 -0.002 0.115 H52 C5 #8 H51 5 1 5 0 107.265 -1.571 0.005 -0.002 0.115 C5 C6 #9 C7 1 1 1 0 111.891 2.283 0.024 0.028 0.206 C7 C6 #9 C5 1 1 1 0 111.891 2.283 0.018 0.021 0.206 C5 C6 #9 H61 1 1 5 0 109.419 -1.130 0.024 -0.015 0.227 H61 C6 #9 C5 5 1 1 0 109.419 -1.130 0.003 -0.001 0.070 C5 C6 #9 H62 1 1 5 0 109.835 -0.714 0.024 -0.010 0.227 H62 C6 #9 C5 5 1 1 0 109.835 -0.714 0.004 0.000 0.070 C7 C6 #9 H61 1 1 5 0 109.474 -1.075 0.018 -0.011 0.227 H61 C6 #9 C7 5 1 1 0 109.474 -1.075 0.003 -0.001 0.070 C7 C6 #9 H62 1 1 5 0 109.463 -1.086 0.018 -0.011 0.227 H62 C6 #9 C7 5 1 1 0 109.463 -1.086 0.004 -0.001 0.070 H61 C6 #9 H62 5 1 5 0 106.616 -2.220 0.003 -0.002 0.115 H62 C6 #9 H61 5 1 5 0 106.616 -2.220 0.004 -0.002 0.115 C6 C7 #10 C8 1 1 1 0 112.057 2.449 0.018 0.022 0.206 C8 C7 #10 C6 1 1 1 0 112.057 2.449 0.021 0.027 0.206 C6 C7 #10 H71 1 1 5 0 109.553 -0.996 0.018 -0.010 0.227 H71 C7 #10 C6 5 1 1 0 109.553 -0.996 0.003 -0.001 0.070 C6 C7 #10 H72 1 1 5 0 109.322 -1.227 0.018 -0.012 0.227 H72 C7 #10 C6 5 1 1 0 109.322 -1.227 0.004 -0.001 0.070 C8 C7 #10 H71 1 1 5 0 109.509 -1.040 0.021 -0.013 0.227 H71 C7 #10 C8 5 1 1 0 109.509 -1.040 0.003 -0.001 0.070 C8 C7 #10 H72 1 1 5 0 109.601 -0.948 0.021 -0.012 0.227 H72 C7 #10 C8 5 1 1 0 109.601 -0.948 0.004 -0.001 0.070 H71 C7 #10 H72 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115 H72 C7 #10 H71 5 1 5 0 106.650 -2.186 0.004 -0.002 0.115 C7 C8 #11 C9 1 1 1 0 111.954 2.346 0.021 0.026 0.206 C9 C8 #11 C7 1 1 1 0 111.954 2.346 0.029 0.035 0.206 C7 C8 #11 H81 1 1 5 0 108.375 -2.174 0.021 -0.027 0.227 H81 C8 #11 C7 5 1 1 0 108.375 -2.174 0.004 -0.001 0.070 C7 C8 #11 H82 1 1 5 0 109.266 -1.283 0.021 -0.016 0.227 H82 C8 #11 C7 5 1 1 0 109.266 -1.283 0.003 -0.001 0.070 C9 C8 #11 H81 1 1 5 0 109.820 -0.729 0.029 -0.012 0.227 H81 C8 #11 C9 5 1 1 0 109.820 -0.729 0.004 0.000 0.070 C9 C8 #11 H82 1 1 5 0 110.218 -0.331 0.029 -0.005 0.227 H82 C8 #11 C9 5 1 1 0 110.218 -0.331 0.003 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.067 -1.769 0.004 -0.002 0.115 H82 C8 #11 H81 5 1 5 0 107.067 -1.769 0.003 -0.001 0.115 O2 C9 #12 C4 6 1 1 0 110.988 2.855 0.013 0.038 0.417 C4 C9 #12 O2 1 1 6 0 110.988 2.855 0.056 0.069 0.173 O2 C9 #12 C8 6 1 1 0 108.185 0.052 0.013 0.001 0.417 C8 C9 #12 O2 1 1 6 0 108.185 0.052 0.029 0.001 0.173 O2 C9 #12 H91 6 1 5 0 106.912 -1.665 0.013 -0.023 0.436 H91 C9 #12 O2 5 1 6 0 106.912 -1.665 0.002 0.000 0.013 C4 C9 #12 C8 1 1 1 0 110.854 1.246 0.056 0.036 0.206 C8 C9 #12 C4 1 1 1 0 110.854 1.246 0.029 0.018 0.206 C4 C9 #12 H91 1 1 5 0 110.751 0.202 0.056 0.006 0.227 H91 C9 #12 C4 5 1 1 0 110.751 0.202 0.002 0.000 0.070 C8 C9 #12 H91 1 1 5 0 109.025 -1.524 0.029 -0.025 0.227 H91 C9 #12 C8 5 1 1 0 109.025 -1.524 0.002 -0.001 0.070 O1 C10 #13 H101 6 1 5 0 111.738 3.161 0.000 0.001 0.436 H101 C10 #13 O1 5 1 6 0 111.738 3.161 -0.003 0.000 0.013 O1 C10 #13 H102 6 1 5 0 107.675 -0.902 0.000 0.000 0.436 H102 C10 #13 O1 5 1 6 0 107.675 -0.902 0.001 0.000 0.013 O1 C10 #13 H103 6 1 5 0 111.639 3.062 0.000 0.001 0.436 H103 C10 #13 O1 5 1 6 0 111.639 3.062 -0.001 0.000 0.013 H101 C10 #13 H102 5 1 5 0 107.607 -1.229 -0.003 0.001 0.115 H102 C10 #13 H101 5 1 5 0 107.607 -1.229 0.001 0.000 0.115 H101 C10 #13 H103 5 1 5 0 110.453 1.617 -0.003 -0.001 0.115 H103 C10 #13 H101 5 1 5 0 110.453 1.617 -0.001 0.000 0.115 H102 C10 #13 H103 5 1 5 0 107.510 -1.326 0.001 0.000 0.115 H103 C10 #13 H102 5 1 5 0 107.510 -1.326 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -11.3450 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C4 #7 O1 #2 C10 19 1 6 1 0 -72.243 0.020 0.000 0.000 0.200 SI1 C4 #7 C5 #8 C6 19 1 1 1 0 176.329 0.003 0.000 0.000 0.300 SI1 C4 #7 C5 #8 H51 19 1 1 5 0 55.232 0.005 0.000 0.000 0.300 SI1 C4 #7 C5 #8 H52 19 1 1 5 0 -63.511 0.003 0.000 0.000 0.300 SI1 C4 #7 C9 #12 O2 19 1 1 6 0 -53.835 0.008 0.000 0.000 0.300 SI1 C4 #7 C9 #12 C8 19 1 1 1 0 -174.090 0.007 0.000 0.000 0.300 SI1 C4 #7 C9 #12 H91 19 1 1 5 0 64.754 0.005 0.000 0.000 0.300 O1 C4 #7 SI1 #1 C1 6 1 19 1 0 87.464 0.065 0.000 0.000 0.150 O1 C4 #7 SI1 #1 C2 6 1 19 1 0 -32.516 0.065 0.000 0.000 0.150 O1 C4 #7 SI1 #1 C3 6 1 19 1 0 -151.895 0.068 0.000 0.000 0.150 O1 C4 #7 C5 #8 C6 6 1 1 1 0 -64.876 0.958 -0.688 1.757 0.477 O1 C4 #7 C5 #8 H51 6 1 1 5 0 174.026 0.017 -0.654 1.072 0.279 O1 C4 #7 C5 #8 H52 6 1 1 5 0 55.284 0.215 -0.654 1.072 0.279 O1 C4 #7 C9 #12 O2 6 1 1 6 0 179.655 0.000 0.408 1.397 0.961 O1 C4 #7 C9 #12 C8 6 1 1 1 0 59.401 0.783 -0.688 1.757 0.477 O1 C4 #7 C9 #12 H91 6 1 1 5 0 -61.756 0.351 -0.654 1.072 0.279 O2 C9 #12 C4 #7 C5 6 1 1 1 0 63.634 0.918 -0.688 1.757 0.477 O2 C9 #12 C8 #11 C7 6 1 1 1 0 -65.764 0.987 -0.688 1.757 0.477 O2 C9 #12 C8 #11 H81 6 1 1 5 0 54.671 0.203 -0.654 1.072 0.279 O2 C9 #12 C8 #11 H82 6 1 1 5 0 172.393 0.027 -0.654 1.072 0.279 C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -56.863 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H22 1 19 1 5 0 -177.046 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H23 1 19 1 5 0 63.104 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -57.926 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H32 1 19 1 5 0 61.828 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H33 1 19 1 5 0 -177.426 0.001 0.000 0.000 0.150 C1 SI1 #1 C4 #7 C5 1 19 1 1 0 -158.489 0.043 0.000 0.000 0.150 C1 SI1 #1 C4 #7 C9 1 19 1 1 0 -39.795 0.038 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -62.376 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H12 1 19 1 5 0 178.203 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H13 1 19 1 5 0 57.506 0.001 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H31 1 19 1 5 0 65.238 0.003 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -175.009 0.003 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H33 1 19 1 5 0 -54.262 0.003 0.000 0.000 0.150 C2 SI1 #1 C4 #7 C5 1 19 1 1 0 81.531 0.043 0.000 0.000 0.150 C2 SI1 #1 C4 #7 C9 1 19 1 1 0 -159.775 0.038 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H11 1 19 1 5 0 60.263 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -59.159 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H13 1 19 1 5 0 -179.856 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -179.557 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H22 1 19 1 5 0 60.259 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H23 1 19 1 5 0 -59.591 0.000 0.000 0.000 0.150 C3 SI1 #1 C4 #7 C5 1 19 1 1 0 -37.849 0.045 0.000 0.000 0.150 C3 SI1 #1 C4 #7 C9 1 19 1 1 0 80.846 0.040 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H11 1 19 1 5 0 -179.591 0.000 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H12 1 19 1 5 0 60.988 0.000 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H13 1 19 1 5 0 -59.710 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H21 1 19 1 5 0 61.518 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H22 1 19 1 5 0 -58.665 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H23 1 19 1 5 0 -178.515 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H31 1 19 1 5 0 -177.551 0.001 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H32 1 19 1 5 0 -57.798 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H33 1 19 1 5 0 62.948 0.001 0.000 0.000 0.150 C4 O1 #2 C10 #13 H101 1 6 1 5 0 60.645 0.668 0.571 0.319 0.570 C4 O1 #2 C10 #13 H102 1 6 1 5 0 178.605 0.001 0.571 0.319 0.570 C4 O1 #2 C10 #13 H103 1 6 1 5 0 -63.611 0.673 0.571 0.319 0.570 C4 C5 #8 C6 #9 C7 1 1 1 1 0 -55.375 0.547 0.103 0.681 0.332 C4 C5 #8 C6 #9 H61 1 1 1 5 0 -176.883 0.000 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H62 1 1 1 5 0 66.406 -0.074 0.639 -0.630 0.264 C4 C9 #12 O2 #3 H1 1 1 6 21 0 -177.013 0.002 0.000 0.270 0.237 C4 C9 #12 C8 #11 C7 1 1 1 1 0 56.144 0.553 0.103 0.681 0.332 C4 C9 #12 C8 #11 H81 1 1 1 5 0 176.579 0.000 0.639 -0.630 0.264 C4 C9 #12 C8 #11 H82 1 1 1 5 0 -65.698 -0.066 0.639 -0.630 0.264 C5 C4 #7 O1 #2 C10 1 1 6 1 0 172.283 0.041 -0.681 0.755 0.755 C5 C4 #7 C9 #12 C8 1 1 1 1 0 -56.620 0.557 0.103 0.681 0.332 C5 C4 #7 C9 #12 H91 1 1 1 5 0 -177.776 0.000 0.639 -0.630 0.264 C5 C6 #9 C7 #10 C8 1 1 1 1 0 53.410 0.531 0.103 0.681 0.332 C5 C6 #9 C7 #10 H71 1 1 1 5 0 175.165 0.001 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H72 1 1 1 5 0 -68.300 -0.094 0.639 -0.630 0.264 C6 C5 #8 C4 #7 C9 1 1 1 1 0 56.481 0.556 0.103 0.681 0.332 C6 C7 #10 C8 #11 C9 1 1 1 1 0 -54.063 0.536 0.103 0.681 0.332 C6 C7 #10 C8 #11 H81 1 1 1 5 0 -175.336 0.001 0.639 -0.630 0.264 C6 C7 #10 C8 #11 H82 1 1 1 5 0 68.324 -0.094 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H51 1 1 1 5 0 67.313 -0.084 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H52 1 1 1 5 0 -176.749 0.000 0.639 -0.630 0.264 C7 C8 #11 C9 #12 H91 1 1 1 5 0 178.313 0.000 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H61 1 1 1 5 0 174.887 0.001 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H62 1 1 1 5 0 -68.584 -0.097 0.639 -0.630 0.264 C8 C9 #12 O2 #3 H1 1 1 6 21 0 -55.186 0.186 0.000 0.270 0.237 C9 C4 #7 O1 #2 C10 1 1 6 1 0 53.719 -0.031 -0.681 0.755 0.755 C9 C4 #7 C5 #8 H51 1 1 1 5 0 -64.616 -0.054 0.639 -0.630 0.264 C9 C4 #7 C5 #8 H52 1 1 1 5 0 176.641 0.000 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H71 1 1 1 5 0 -175.843 0.001 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H72 1 1 1 5 0 67.488 -0.086 0.639 -0.630 0.264 H1 O2 #3 C9 #12 H91 21 6 1 5 0 62.105 0.223 0.596 -0.276 0.346 H51 C5 #8 C6 #9 H61 5 1 1 5 0 -54.196 -0.679 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 -170.906 -0.015 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 61.743 -0.865 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 -54.968 -0.700 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H71 5 1 1 5 0 -63.358 -0.899 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H72 5 1 1 5 0 53.176 -0.651 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H71 5 1 1 5 0 53.171 -0.651 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H72 5 1 1 5 0 169.705 -0.020 0.284 -1.386 0.314 H71 C7 #10 C8 #11 H81 5 1 1 5 0 62.884 -0.890 0.284 -1.386 0.314 H71 C7 #10 C8 #11 H82 5 1 1 5 0 -53.456 -0.659 0.284 -1.386 0.314 H72 C7 #10 C8 #11 H81 5 1 1 5 0 -53.785 -0.668 0.284 -1.386 0.314 H72 C7 #10 C8 #11 H82 5 1 1 5 0 -170.126 -0.018 0.284 -1.386 0.314 H81 C8 #11 C9 #12 H91 5 1 1 5 0 -61.252 -0.855 0.284 -1.386 0.314 H82 C8 #11 C9 #12 H91 5 1 1 5 0 56.471 -0.740 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.0580 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.305 14.079 46.390 -32.311 19.980 2.246 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 SI1 #1 3.239 1.781 3.088 -1.307 -16.581 4.400 0.090 O2 #3 O1 #2 3.763 -0.069 0.037 -0.106 24.871 3.558 0.076 C1 #4 O1 #2 3.905 -0.065 0.043 -0.108 2.838 3.771 0.068 C1 #4 O2 #3 3.594 -0.061 0.125 -0.186 4.989 3.771 0.068 C2 #5 O1 #2 3.327 0.014 0.321 -0.307 3.325 3.771 0.068 C3 #6 O2 #3 3.410 -0.023 0.239 -0.262 5.254 3.771 0.068 C5 #8 O2 #3 2.981 0.492 1.116 -0.624 0.000 3.771 0.068 C5 #8 C1 #4 4.500 -0.045 0.012 -0.056 0.000 3.938 0.068 C5 #8 C2 #5 3.774 -0.063 0.116 -0.179 0.000 3.938 0.068 C5 #8 C3 #6 3.361 0.093 0.473 -0.380 0.000 3.938 0.068 C6 #9 SI1 #1 4.387 -0.105 0.144 -0.249 0.000 4.490 0.107 C6 #9 O1 #2 2.920 0.677 1.390 -0.712 0.000 3.771 0.068 C6 #9 O2 #3 3.547 -0.056 0.147 -0.203 0.000 3.771 0.068 C7 #10 SI1 #1 4.898 -0.086 0.035 -0.121 0.000 4.490 0.107 C7 #10 O1 #2 3.537 -0.054 0.152 -0.206 0.000 3.771 0.068 C7 #10 O2 #3 2.967 0.530 1.174 -0.643 0.000 3.771 0.068 C7 #10 C4 #7 2.990 0.895 1.702 -0.807 0.000 3.938 0.068 C8 #11 SI1 #1 4.433 -0.107 0.126 -0.232 0.000 4.490 0.107 C8 #11 O1 #2 3.016 0.405 0.985 -0.579 0.000 3.771 0.068 C8 #11 C5 #8 2.960 1.024 1.884 -0.860 0.000 3.938 0.068 C9 #12 C1 #4 3.447 0.029 0.352 -0.323 -1.605 3.938 0.068 C9 #12 C2 #5 4.528 -0.043 0.011 -0.054 -1.226 3.938 0.068 C9 #12 C3 #6 3.897 -0.068 0.077 -0.145 -1.422 3.938 0.068 C9 #12 C6 #9 2.972 0.973 1.812 -0.839 0.000 3.938 0.068 C10 #13 SI1 #1 3.500 0.967 2.042 -1.075 6.325 4.490 0.107 C10 #13 O2 #3 4.331 -0.044 0.011 -0.055 -14.433 3.771 0.068 C10 #13 C1 #4 3.772 -0.063 0.117 -0.180 -1.958 3.938 0.068 C10 #13 C2 #5 3.800 -0.065 0.106 -0.171 -1.944 3.938 0.068 C10 #13 C5 #8 3.729 -0.059 0.135 -0.193 0.000 3.938 0.068 C10 #13 C6 #9 4.179 -0.060 0.031 -0.092 0.000 3.938 0.068 C10 #13 C7 #10 4.473 -0.046 0.013 -0.059 0.000 3.938 0.068 C10 #13 C8 #11 3.525 -0.010 0.269 -0.279 0.000 3.938 0.068 C10 #13 C9 #12 2.993 0.881 1.682 -0.801 6.416 3.938 0.068 H1 #14 SI1 #1 4.128 -0.038 0.013 -0.052 10.237 3.725 0.051 H1 #14 C4 #7 3.304 -0.033 0.030 -0.062 5.925 3.276 0.033 H1 #14 C7 #10 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033 H1 #14 C8 #11 2.512 0.381 0.751 -0.370 0.000 3.276 0.033 H11 #15 C2 #5 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H11 #15 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H12 #16 O2 #3 3.005 -0.012 0.125 -0.137 0.000 3.325 0.035 H12 #16 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H12 #16 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H12 #16 C9 #12 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H13 #17 C2 #5 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H13 #17 C4 #7 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028 H13 #17 C9 #12 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028 H13 #17 C10 #13 3.182 0.004 0.129 -0.125 0.000 3.599 0.028 H21 #18 O1 #2 3.064 -0.022 0.098 -0.120 0.000 3.325 0.035 H21 #18 C1 #4 3.290 -0.014 0.087 -0.101 0.000 3.599 0.028 H21 #18 C4 #7 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H21 #18 C10 #13 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028 H21 #18 H13 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H22 #19 O1 #2 3.419 -0.034 0.025 -0.059 0.000 3.325 0.035 H22 #19 C3 #6 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028 H22 #19 C4 #7 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H22 #19 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H23 #20 C1 #4 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028 H23 #20 C3 #6 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H31 #21 C1 #4 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H31 #21 C2 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H31 #21 H11 #15 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H32 #22 O2 #3 2.766 0.097 0.330 -0.233 0.000 3.325 0.035 H32 #22 C1 #4 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H32 #22 C4 #7 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028 H32 #22 C5 #8 3.508 -0.028 0.039 -0.066 0.000 3.599 0.028 H32 #22 C9 #12 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028 H32 #22 H12 #16 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022 H33 #23 C2 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H33 #23 C4 #7 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H33 #23 C5 #8 3.082 0.034 0.188 -0.154 0.000 3.599 0.028 H33 #23 H22 #19 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H51 #24 SI1 #1 3.053 0.983 1.584 -0.601 0.000 4.290 0.033 H51 #24 O1 #2 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H51 #24 O2 #3 2.703 0.156 0.427 -0.271 0.000 3.325 0.035 H51 #24 C3 #6 2.823 0.230 0.502 -0.271 0.000 3.599 0.028 H51 #24 C7 #10 2.817 0.239 0.514 -0.275 0.000 3.599 0.028 H51 #24 C8 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H51 #24 C9 #12 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H51 #24 H32 #22 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022 H51 #24 H33 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H52 #25 SI1 #1 3.122 0.757 1.277 -0.521 0.000 4.290 0.033 H52 #25 O1 #2 2.591 0.320 0.676 -0.356 0.000 3.325 0.035 H52 #25 C2 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H52 #25 C3 #6 3.536 -0.028 0.035 -0.063 0.000 3.599 0.028 H52 #25 C7 #10 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H52 #25 C9 #12 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H52 #25 H22 #19 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022 H52 #25 H33 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H61 #26 C4 #7 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H61 #26 C8 #11 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H61 #26 H51 #24 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H61 #26 H52 #25 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H62 #27 O1 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035 H62 #27 C4 #7 2.850 0.198 0.454 -0.255 0.000 3.599 0.028 H62 #27 C8 #11 2.844 0.205 0.464 -0.259 0.000 3.599 0.028 H62 #27 C9 #12 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028 H62 #27 C10 #13 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028 H62 #27 H51 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H62 #27 H52 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H71 #28 C5 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H71 #28 C9 #12 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H71 #28 H61 #26 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H71 #28 H62 #27 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H72 #29 O2 #3 2.704 0.156 0.426 -0.270 0.000 3.325 0.035 H72 #29 C4 #7 3.439 -0.026 0.050 -0.076 0.000 3.599 0.028 H72 #29 C5 #8 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H72 #29 C9 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H72 #29 H1 #14 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021 H72 #29 H51 #24 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022 H72 #29 H61 #26 2.437 0.080 0.236 -0.156 0.000 2.970 0.022 H72 #29 H62 #27 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H81 #30 O2 #3 2.615 0.279 0.614 -0.336 0.000 3.325 0.035 H81 #30 C4 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H81 #30 C6 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H81 #30 H1 #14 2.290 0.079 0.232 -0.153 0.000 2.792 0.021 H81 #30 H71 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H81 #30 H72 #29 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H82 #31 O1 #2 2.739 0.120 0.369 -0.249 0.000 3.325 0.035 H82 #31 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H82 #31 C4 #7 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H82 #31 C5 #8 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H82 #31 C6 #9 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H82 #31 C10 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H82 #31 H62 #27 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H82 #31 H71 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H82 #31 H72 #29 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H91 #32 SI1 #1 3.232 0.489 0.907 -0.417 0.000 4.290 0.033 H91 #32 O1 #2 2.813 0.063 0.272 -0.209 0.000 3.325 0.035 H91 #32 C1 #4 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H91 #32 C5 #8 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H91 #32 C7 #10 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H91 #32 C10 #13 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H91 #32 H1 #14 2.286 0.081 0.236 -0.155 0.000 2.792 0.021 H91 #32 H12 #16 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H91 #32 H13 #17 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022 H91 #32 H81 #30 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H91 #32 H82 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H101 #33 SI1 #1 3.080 0.887 1.455 -0.567 0.000 4.290 0.033 H101 #33 C1 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028 H101 #33 C2 #5 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H101 #33 C4 #7 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H101 #33 C9 #12 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H101 #33 H13 #17 2.290 0.230 0.462 -0.233 0.000 2.970 0.022 H101 #33 H21 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H101 #33 H91 #32 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022 H102 #34 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033 H102 #34 C4 #7 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H103 #35 SI1 #1 4.042 -0.028 0.071 -0.098 0.000 4.290 0.033 H103 #35 C4 #7 2.787 0.280 0.575 -0.295 0.000 3.599 0.028 H103 #35 C8 #11 3.020 0.063 0.238 -0.176 0.000 3.599 0.028 H103 #35 C9 #12 2.711 0.414 0.766 -0.352 0.000 3.599 0.028 H103 #35 H82 #31 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H103 #35 H91 #32 2.232 0.326 0.600 -0.274 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUDPAS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3 N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32 O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 29 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HOCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086 C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529 N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520 O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000 O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 122.63660 Bond Stretching 1.40915 Angle Bending 11.65619 Out-of-Plane Bending 0.38134 Stretch-Bend 1.11022 Bond Torsion Rotatable Bonds 13.79961 Ring Bonds 0.15462 Total Torsion 13.95423 Nonbonded vdW Repulsion 44.89745 vdW Attraction -21.82383 Net vdW 23.07362 Electrostatic 71.05184 RMS gradient = 1.59E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.351 1.333 0.018 0.126 5.737 N1 #1 C6 #6 38 37 0 1.355 1.333 0.022 0.195 5.737 C2 #2 C3 #3 37 37 0 1.382 1.374 0.008 0.027 5.573 C2 #2 H1 #14 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.222 5.573 C3 #3 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.154 5.573 C4 #4 C8 #8 37 3 1 1.468 1.457 0.011 0.041 4.488 C5 #5 C6 #6 37 37 0 1.388 1.374 0.014 0.079 5.573 C5 #5 O7 #7 37 6 0 1.366 1.376 -0.010 0.045 5.614 C6 #6 H3 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 O7 #7 H4 #17 6 29 0 0.979 0.973 0.006 0.021 7.839 C8 #8 N9 #9 3 9 0 1.301 1.290 0.011 0.079 10.077 C8 #8 N11 #11 3 45 0 1.467 1.440 0.027 0.222 4.531 N9 #9 O10 #10 9 35 0 1.370 1.366 0.004 0.005 5.095 N11 #11 O12 #12 45 32 0 1.243 1.233 0.010 0.067 9.420 N11 #11 O13 #13 45 32 0 1.246 1.233 0.013 0.120 9.420 TOTAL BOND STRAIN ENERGY = 1.4092 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 116.283 115.406 0.877 0.018 1.085 N1 C2 #2 C3 38 37 37 0 123.766 126.139 -2.373 0.075 0.596 N1 C2 #2 H1 38 37 5 0 115.521 115.588 -0.067 0.000 0.693 C3 C2 #2 H1 37 37 5 0 120.714 120.571 0.143 0.000 0.563 C2 C3 #3 C4 37 37 37 0 118.508 119.977 -1.469 0.032 0.669 C2 C3 #3 H2 37 37 5 0 120.882 120.571 0.311 0.001 0.563 C4 C3 #3 H2 37 37 5 0 120.603 120.571 0.032 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.397 119.977 -0.580 0.005 0.669 C3 C4 #4 C8 37 37 3 1 117.750 114.475 3.275 0.183 0.798 C5 C4 #4 C8 37 37 3 1 122.828 114.475 8.353 1.149 0.798 C4 C5 #5 C6 37 37 37 0 117.439 119.977 -2.538 0.096 0.669 C4 C5 #5 O7 37 37 6 0 125.597 116.495 9.102 1.646 0.968 C6 C5 #5 O7 37 37 6 0 116.956 116.495 0.461 0.004 0.968 N1 C6 #6 C5 38 37 37 0 124.578 126.139 -1.561 0.032 0.596 N1 C6 #6 H3 38 37 5 0 115.046 115.588 -0.542 0.004 0.693 C5 C6 #6 H3 37 37 5 0 120.375 120.571 -0.196 0.000 0.563 C5 O7 #7 H4 37 6 29 0 110.922 105.409 5.513 0.465 0.726 C4 C8 #8 N9 37 3 9 1 133.437 119.569 13.868 3.797 0.997 C4 C8 #8 N11 37 3 45 1 116.643 110.268 6.375 0.953 1.120 N9 C8 #8 N11 9 3 45 0 109.919 102.140 7.779 1.878 1.497 C8 N9 #9 O10 3 9 35 0 115.636 109.907 5.729 1.044 1.511 C8 N11 #11 O12 3 45 32 0 117.424 115.589 1.835 0.098 1.343 C8 N11 #11 O13 3 45 32 0 116.345 115.589 0.756 0.017 1.343 O12 N11 #11 O13 32 45 32 0 125.849 128.036 -2.187 0.156 1.467 TOTAL ANGLE STRAIN ENERGY = 11.6562 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 116.283 0.877 0.018 -0.013 -0.342 C6 N1 #1 C2 37 38 37 0 116.283 0.877 0.022 -0.017 -0.342 N1 C2 #2 C3 38 37 37 0 123.766 -2.373 0.018 0.049 -0.466 C3 C2 #2 N1 37 37 38 0 123.766 -2.373 0.008 0.021 -0.424 N1 C2 #2 H1 38 37 5 0 115.521 -0.067 0.018 -0.001 0.389 H1 C2 #2 N1 5 37 38 0 115.521 -0.067 0.002 0.000 0.267 C3 C2 #2 H1 37 37 5 0 120.714 0.143 0.008 0.001 0.250 H1 C2 #2 C3 5 37 37 0 120.714 0.143 0.002 0.000 0.279 C2 C3 #3 C4 37 37 37 0 118.508 -1.469 0.008 0.013 -0.411 C4 C3 #3 C2 37 37 37 0 118.508 -1.469 0.024 0.037 -0.411 C2 C3 #3 H2 37 37 5 0 120.882 0.311 0.008 0.002 0.250 H2 C3 #3 C2 5 37 37 0 120.882 0.311 0.002 0.001 0.279 C4 C3 #3 H2 37 37 5 0 120.603 0.032 0.024 0.000 0.250 H2 C3 #3 C4 5 37 37 0 120.603 0.032 0.002 0.000 0.279 C3 C4 #4 C5 37 37 37 0 119.397 -0.580 0.024 0.014 -0.411 C5 C4 #4 C3 37 37 37 0 119.397 -0.580 0.020 0.012 -0.411 C3 C4 #4 C8 37 37 3 1 117.750 3.275 0.024 0.043 0.217 C8 C4 #4 C3 3 37 37 1 117.750 3.275 0.011 0.017 0.179 C5 C4 #4 C8 37 37 3 1 122.828 8.353 0.020 0.091 0.217 C8 C4 #4 C5 3 37 37 1 122.828 8.353 0.011 0.043 0.179 C4 C5 #5 C6 37 37 37 0 117.439 -2.538 0.020 0.052 -0.411 C6 C5 #5 C4 37 37 37 0 117.439 -2.538 0.014 0.037 -0.411 C4 C5 #5 O7 37 37 6 0 125.597 9.102 0.020 0.155 0.339 O7 C5 #5 C4 6 37 37 0 125.597 9.102 -0.010 -0.197 0.830 C6 C5 #5 O7 37 37 6 0 116.956 0.461 0.014 0.006 0.339 O7 C5 #5 C6 6 37 37 0 116.956 0.461 -0.010 -0.010 0.830 N1 C6 #6 C5 38 37 37 0 124.578 -1.561 0.022 0.041 -0.466 C5 C6 #6 N1 37 37 38 0 124.578 -1.561 0.014 0.024 -0.424 N1 C6 #6 H3 38 37 5 0 115.046 -0.542 0.022 -0.012 0.389 H3 C6 #6 N1 5 37 38 0 115.046 -0.542 0.002 -0.001 0.267 C5 C6 #6 H3 37 37 5 0 120.375 -0.196 0.014 -0.002 0.250 H3 C6 #6 C5 5 37 37 0 120.375 -0.196 0.002 0.000 0.279 C5 O7 #7 H4 37 6 29 0 110.922 5.513 -0.010 -0.035 0.241 H4 O7 #7 C5 29 6 37 0 110.922 5.513 0.006 0.011 0.130 C4 C8 #8 N9 37 3 9 2 133.437 13.868 0.011 0.120 0.300 N9 C8 #8 C4 9 3 37 2 133.437 13.868 0.011 0.110 0.300 C4 C8 #8 N11 37 3 45 1 116.643 6.375 0.011 0.055 0.300 N11 C8 #8 C4 45 3 37 1 116.643 6.375 0.027 0.129 0.300 N9 C8 #8 N11 9 3 45 0 109.919 7.779 0.011 0.062 0.300 N11 C8 #8 N9 45 3 9 0 109.919 7.779 0.027 0.157 0.300 C8 N9 #9 O10 3 9 35 0 115.636 5.729 0.011 0.046 0.300 O10 N9 #9 C8 35 9 3 0 115.636 5.729 0.004 0.015 0.300 C8 N11 #11 O12 3 45 32 0 117.424 1.835 0.027 0.037 0.300 O12 N11 #11 C8 32 45 3 0 117.424 1.835 0.010 0.014 0.300 C8 N11 #11 O13 3 45 32 0 116.345 0.756 0.027 0.015 0.300 O13 N11 #11 C8 32 45 3 0 116.345 0.756 0.013 0.008 0.300 O12 N11 #11 O13 32 45 32 0 125.849 -2.187 0.010 -0.017 0.300 O13 N11 #11 O12 32 45 32 0 125.849 -2.187 0.013 -0.022 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1102 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 H1 #14 38 37 37 5 -0.090 0.000 0.046 N1 C2 H1 C3 #3 38 37 5 37 0.083 0.000 0.046 C3 C2 H1 N1 #1 37 37 5 38 -0.087 0.000 0.046 C2 C3 C4 H2 #15 37 37 37 5 0.761 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.779 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.777 0.000 0.015 C3 C4 C5 C8 #8 37 37 37 3 -1.551 0.001 0.027 C3 C4 C8 C5 #5 37 37 3 37 1.527 0.001 0.027 C5 C4 C8 C3 #3 37 37 3 37 -1.608 0.002 0.027 C4 C5 C6 O7 #7 37 37 37 6 0.826 0.001 0.048 C4 C5 O7 C6 #6 37 37 6 37 -0.902 0.001 0.048 C6 C5 O7 C4 #4 37 37 6 37 0.822 0.001 0.048 N1 C6 C5 H3 #16 38 37 37 5 -0.381 0.000 0.046 N1 C6 H3 C5 #5 38 37 5 37 0.346 0.000 0.046 C5 C6 H3 N1 #1 37 37 5 38 -0.364 0.000 0.046 C4 C8 N9 N11 #11 37 3 9 45 0.291 0.000 0.130 C4 C8 N11 N9 #9 37 3 45 9 -0.236 0.000 0.130 N9 C8 N11 C4 #4 9 3 45 37 0.225 0.000 0.130 C8 N11 O12 O13 #13 3 45 32 32 5.973 0.117 0.150 C8 N11 O13 O12 #12 3 45 32 32 -5.916 0.115 0.150 O12 N11 O13 C8 #8 32 45 32 3 6.543 0.141 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3813 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 38 37 37 37 0 -0.811 0.001 0.000 7.000 0.000 N1 C2 #2 C3 #3 H2 38 37 37 5 0 -179.924 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 38 37 37 37 0 -0.502 0.001 0.000 7.000 0.000 N1 C6 #6 C5 #5 O7 38 37 37 6 0 178.571 0.004 0.000 7.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.035 0.002 0.000 7.000 0.000 C2 N1 #1 C6 #6 H3 37 38 37 5 0 178.545 0.005 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.829 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 C8 37 37 37 3 0 177.418 0.014 0.000 7.000 0.000 C3 C2 #2 N1 #1 C6 37 37 38 37 0 1.707 0.006 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.428 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 O7 37 37 37 6 0 -177.556 0.013 0.000 7.000 0.000 C3 C4 #4 C8 #8 N9 37 37 3 9 1 53.791 1.628 0.000 2.500 0.000 C3 C4 #4 C8 #8 N11 37 37 3 45 1 -125.883 1.641 0.000 2.500 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.293 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H3 37 37 37 5 0 179.940 0.000 0.000 7.000 0.000 C4 C5 #5 O7 #7 H4 37 37 6 29 0 9.750 0.080 0.000 2.801 0.000 C4 C8 #8 N9 #9 O10 37 3 9 35 0 3.154 0.048 0.000 16.000 0.000 C4 C8 #8 N11 #11 O12 37 3 45 32 2 83.023 1.773 0.000 1.800 0.000 C4 C8 #8 N11 #11 O13 37 3 45 32 2 -90.309 1.800 0.000 1.800 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.287 0.006 0.000 7.000 0.000 C5 C4 #4 C8 #8 N9 37 37 3 9 1 -128.026 1.551 0.000 2.500 0.000 C5 C4 #4 C8 #8 N11 37 37 3 45 1 52.300 1.565 0.000 2.500 0.000 C6 N1 #1 C2 #2 H1 37 38 37 5 0 -178.393 0.006 0.000 7.000 0.000 C6 C5 #5 C4 #4 C8 37 37 37 3 0 -176.726 0.023 0.000 7.000 0.000 C6 C5 #5 O7 #7 H4 37 37 6 29 0 -169.239 0.098 0.000 2.801 0.000 O7 C5 #5 C4 #4 C8 6 37 37 3 0 4.290 0.039 0.000 7.000 0.000 O7 C5 #5 C6 #6 H3 6 37 37 5 0 -0.987 0.002 0.000 7.000 0.000 C8 C4 #4 C3 #3 H2 3 37 37 5 0 -3.466 0.026 0.000 7.000 0.000 N9 C8 #8 N11 #11 O12 9 3 45 32 0 -96.726 1.775 0.000 1.800 0.000 N9 C8 #8 N11 #11 O13 9 3 45 32 0 89.942 1.800 0.000 1.800 0.000 O10 N9 #9 C8 #8 N11 35 9 3 45 0 -177.155 0.039 0.000 16.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.180 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.9542 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 107.925 23.074 44.897 -21.824 71.052 13.800 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.802 2.261 3.552 -1.291 -4.666 3.995 0.065 C5 #5 C2 #2 2.742 4.745 6.834 -2.089 1.177 4.193 0.068 C6 #6 C3 #3 2.720 5.112 7.310 -2.198 -2.158 4.193 0.068 O7 #7 N1 #1 3.626 -0.073 0.080 -0.153 22.366 3.652 0.073 O7 #7 C2 #2 4.102 -0.059 0.037 -0.096 -6.814 3.936 0.063 O7 #7 C3 #3 3.699 -0.051 0.137 -0.188 5.306 3.936 0.063 C8 #8 N1 #1 4.269 -0.053 0.019 -0.072 -25.210 3.869 0.068 C8 #8 C2 #2 3.719 -0.028 0.223 -0.251 5.590 4.095 0.067 C8 #8 C6 #6 3.753 -0.037 0.200 -0.236 5.541 4.095 0.067 C8 #8 O7 #7 2.989 0.526 1.163 -0.636 -23.078 3.799 0.067 N9 #9 C2 #2 4.524 -0.047 0.014 -0.061 -9.292 4.015 0.066 N9 #9 C3 #3 3.182 0.463 1.063 -0.600 9.247 4.015 0.066 N9 #9 C5 #5 3.654 -0.030 0.216 -0.245 -4.438 4.015 0.066 N9 #9 O7 #7 4.053 -0.057 0.021 -0.077 34.481 3.682 0.073 O10 #10 C2 #2 4.339 -0.070 0.055 -0.125 -7.868 4.251 0.072 O10 #10 C3 #3 3.121 1.462 2.520 -1.057 10.210 4.251 0.072 O10 #10 C4 #4 2.908 3.224 4.882 -1.658 -4.717 4.251 0.072 O10 #10 C5 #5 4.039 -0.063 0.137 -0.200 -4.354 4.251 0.072 N11 #11 C2 #2 4.733 -0.044 0.011 -0.055 9.719 4.115 0.069 N11 #11 C3 #3 3.587 0.039 0.378 -0.339 -8.989 4.115 0.069 N11 #11 C5 #5 3.085 1.083 1.977 -0.894 5.734 4.115 0.069 N11 #11 C6 #6 4.377 -0.061 0.031 -0.092 10.501 4.115 0.069 N11 #11 O7 #7 3.101 0.326 0.865 -0.539 -49.109 3.827 0.069 N11 #11 O10 #10 3.543 0.121 0.546 -0.425 -39.423 4.178 0.073 O12 #12 C3 #3 3.912 -0.064 0.074 -0.138 6.538 3.955 0.064 O12 #12 C4 #4 3.141 0.433 1.007 -0.574 -3.498 3.955 0.064 O12 #12 C5 #5 3.816 -0.061 0.101 -0.163 -3.685 3.955 0.064 O12 #12 O7 #7 4.002 -0.056 0.018 -0.075 22.691 3.590 0.076 O12 #12 N9 #9 3.032 0.293 0.837 -0.543 33.620 3.709 0.073 O12 #12 O10 #10 4.281 -0.059 0.030 -0.089 25.914 4.030 0.066 O13 #13 C3 #3 4.480 -0.044 0.013 -0.057 5.718 3.955 0.064 O13 #13 C4 #4 3.188 0.336 0.858 -0.522 -3.448 3.955 0.064 O13 #13 C5 #5 3.324 0.138 0.537 -0.399 -4.223 3.955 0.064 O13 #13 O7 #7 2.799 0.685 1.449 -0.764 32.271 3.590 0.076 O13 #13 N9 #9 2.968 0.435 1.058 -0.624 34.334 3.709 0.073 O13 #13 O10 #10 4.194 -0.063 0.040 -0.102 26.449 4.030 0.066 H1 #14 C4 #4 3.385 -0.002 0.101 -0.103 0.938 3.793 0.025 H1 #14 C5 #5 3.827 -0.024 0.022 -0.046 1.060 3.793 0.025 H1 #14 C6 #6 3.266 0.025 0.155 -0.130 1.803 3.793 0.025 H2 #15 N1 #1 3.386 -0.032 0.041 -0.072 -6.741 3.450 0.032 H2 #15 C5 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H2 #15 C6 #6 3.806 -0.025 0.023 -0.048 2.067 3.793 0.025 H2 #15 C8 #8 2.661 0.578 0.989 -0.412 7.287 3.633 0.027 H2 #15 N9 #9 3.008 0.030 0.193 -0.164 -13.031 3.489 0.031 H2 #15 O10 #10 2.794 0.637 1.050 -0.413 -11.386 3.879 0.025 H2 #15 N11 #11 3.836 -0.026 0.016 -0.041 11.216 3.667 0.028 H2 #15 H1 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H3 #16 C2 #2 3.262 0.026 0.157 -0.131 1.805 3.793 0.025 H3 #16 C3 #3 3.805 -0.025 0.024 -0.048 -1.938 3.793 0.025 H3 #16 C4 #4 3.374 0.000 0.105 -0.105 0.941 3.793 0.025 H3 #16 O7 #7 2.572 0.358 0.731 -0.373 -7.587 3.325 0.035 H4 #17 C4 #4 2.542 0.514 0.928 -0.414 3.727 3.403 0.031 H4 #17 C6 #6 3.176 -0.024 0.075 -0.098 5.558 3.403 0.031 H4 #17 C8 #8 2.562 0.312 0.650 -0.337 30.249 3.299 0.033 H4 #17 N11 #11 2.541 0.400 0.781 -0.382 50.460 3.321 0.034 H4 #17 O13 #13 2.025 0.084 0.229 -0.144 -37.440 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUDPOG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9 C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5 H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246 C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000 C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150 H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000 C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.36271 Bond Stretching 2.93782 Angle Bending 15.53608 Out-of-Plane Bending 0.09216 Stretch-Bend 0.28767 Bond Torsion Rotatable Bonds 5.69418 Ring Bonds 4.25249 Total Torsion 9.94667 Nonbonded vdW Repulsion 57.97450 vdW Attraction -31.04074 Net vdW 26.93376 Electrostatic -16.37144 RMS gradient = 1.99E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735 N1 #2 C2 #5 10 3 0 1.396 1.369 0.027 0.295 5.829 N1 #2 C5 #6 10 1 0 1.440 1.436 0.004 0.006 4.664 N1 #2 C8 #9 10 37 0 1.426 1.395 0.031 0.348 5.482 N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.073 7.256 N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.151 6.273 N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.217 4.763 C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.164 4.258 C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.239 4.258 C6 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #7 H72 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #7 H73 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #8 H61 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #8 H62 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.317 5.573 C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.297 5.573 C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.270 5.573 C9 #10 H9 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 C10 #11 C11 #12 37 37 0 1.388 1.374 0.014 0.079 5.573 C10 #11 H10 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 C12 #13 37 37 0 1.389 1.374 0.015 0.083 5.573 C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.282 5.573 C12 #13 H12 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #14 H13 #19 37 5 0 1.082 1.084 -0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.9378 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #2 C5 3 10 1 0 105.133 119.600 -14.467 4.147 0.821 C2 N1 #2 C8 3 10 37 0 129.394 118.596 10.798 2.418 1.023 C5 N1 #2 C8 1 10 37 0 125.280 116.332 8.948 1.708 1.038 N4 N3 #3 C2 9 9 3 1 109.989 108.355 1.634 0.080 1.390 N3 N4 #4 C5 9 9 1 0 110.580 110.005 0.575 0.009 1.306 S1 C2 #5 N1 16 3 10 0 128.288 123.150 5.138 0.561 1.005 S1 C2 #5 N3 16 3 9 1 121.846 127.665 -5.819 0.723 0.936 N1 C2 #5 N3 10 3 9 1 109.754 116.608 -6.854 1.245 1.154 N1 C5 #6 N4 10 1 9 0 103.081 110.720 -7.639 1.629 1.209 N1 C5 #6 C6 10 1 1 0 114.743 109.960 4.783 0.509 1.050 N1 C5 #6 C7 10 1 1 0 114.232 109.960 4.272 0.408 1.050 N4 C5 #6 C6 9 1 1 0 106.365 108.194 -1.829 0.084 1.136 N4 C5 #6 C7 9 1 1 0 105.029 108.194 -3.165 0.255 1.136 C6 C5 #6 C7 1 1 1 0 112.115 109.608 2.507 0.115 0.851 C5 C6 #7 H71 1 1 5 0 110.903 110.549 0.354 0.002 0.636 C5 C6 #7 H72 1 1 5 0 111.039 110.549 0.490 0.003 0.636 C5 C6 #7 H73 1 1 5 0 112.394 110.549 1.845 0.047 0.636 H71 C6 #7 H72 5 1 5 0 107.242 108.836 -1.594 0.029 0.516 H71 C6 #7 H73 5 1 5 0 107.325 108.836 -1.511 0.026 0.516 H72 C6 #7 H73 5 1 5 0 107.703 108.836 -1.133 0.015 0.516 C5 C7 #8 H61 1 1 5 0 110.714 110.549 0.165 0.000 0.636 C5 C7 #8 H62 1 1 5 0 111.156 110.549 0.607 0.005 0.636 C5 C7 #8 H63 1 1 5 0 113.138 110.549 2.589 0.092 0.636 H61 C7 #8 H62 5 1 5 0 107.177 108.836 -1.659 0.031 0.516 H61 C7 #8 H63 5 1 5 0 106.885 108.836 -1.951 0.044 0.516 H62 C7 #8 H63 5 1 5 0 107.481 108.836 -1.355 0.021 0.516 N1 C8 #9 C9 10 37 37 0 121.383 117.918 3.465 0.263 1.025 N1 C8 #9 C13 10 37 37 0 121.723 117.918 3.805 0.317 1.025 C9 C8 #9 C13 37 37 37 0 116.835 119.977 -3.142 0.148 0.669 C8 C9 #10 C10 37 37 37 0 121.750 119.977 1.773 0.046 0.669 C8 C9 #10 H9 37 37 5 0 121.650 120.571 1.079 0.014 0.563 C10 C9 #10 H9 37 37 5 0 116.531 120.571 -4.040 0.207 0.563 C9 C10 #11 C11 37 37 37 0 120.183 119.977 0.206 0.001 0.669 C9 C10 #11 H10 37 37 5 0 119.730 120.571 -0.841 0.009 0.563 C11 C10 #11 H10 37 37 5 0 120.084 120.571 -0.487 0.003 0.563 C10 C11 #12 C12 37 37 37 0 119.287 119.977 -0.690 0.007 0.669 C10 C11 #12 H11 37 37 5 0 120.304 120.571 -0.267 0.001 0.563 C12 C11 #12 H11 37 37 5 0 120.407 120.571 -0.164 0.000 0.563 C11 C12 #13 C13 37 37 37 0 120.258 119.977 0.281 0.001 0.669 C11 C12 #13 H12 37 37 5 0 119.869 120.571 -0.702 0.006 0.563 C13 C12 #13 H12 37 37 5 0 119.872 120.571 -0.699 0.006 0.563 C8 C13 #14 C12 37 37 37 0 121.659 119.977 1.682 0.041 0.669 C8 C13 #14 H13 37 37 5 0 122.032 120.571 1.461 0.026 0.563 C12 C13 #14 H13 37 37 5 0 116.292 120.571 -4.279 0.233 0.563 TOTAL ANGLE STRAIN ENERGY = 15.5361 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #2 C5 3 10 1 0 105.133 -14.467 0.027 -0.337 0.340 C5 N1 #2 C2 1 10 3 0 105.133 -14.467 0.004 0.003 -0.021 C2 N1 #2 C8 3 10 37 0 129.394 10.798 0.027 0.222 0.300 C8 N1 #2 C2 37 10 3 0 129.394 10.798 0.031 0.249 0.300 C5 N1 #2 C8 1 10 37 0 125.280 8.948 0.004 0.028 0.300 C8 N1 #2 C5 37 10 1 0 125.280 8.948 0.031 0.206 0.300 N4 N3 #3 C2 9 9 3 1 109.989 1.634 0.012 0.015 0.300 C2 N3 #3 N4 3 9 9 1 109.989 1.634 0.019 0.023 0.300 N3 N4 #4 C5 9 9 1 0 110.580 0.575 0.012 0.005 0.300 C5 N4 #4 N3 1 9 9 0 110.580 0.575 0.026 0.011 0.300 S1 C2 #5 N1 16 3 10 0 128.288 5.138 0.016 0.102 0.500 N1 C2 #5 S1 10 3 16 0 128.288 5.138 0.027 0.106 0.300 S1 C2 #5 N3 16 3 9 1 121.846 -5.819 0.016 -0.116 0.500 N3 C2 #5 S1 9 3 16 1 121.846 -5.819 0.019 -0.082 0.300 N1 C2 #5 N3 10 3 9 1 109.754 -6.854 0.027 -0.141 0.300 N3 C2 #5 N1 9 3 10 1 109.754 -6.854 0.019 -0.096 0.300 N1 C5 #6 N4 10 1 9 0 103.081 -7.639 0.004 -0.024 0.300 N4 C5 #6 N1 9 1 10 0 103.081 -7.639 0.026 -0.149 0.300 N1 C5 #6 C6 10 1 1 0 114.743 4.783 0.004 0.017 0.338 C6 C5 #6 N1 1 1 10 0 114.743 4.783 0.024 0.053 0.187 N1 C5 #6 C7 10 1 1 0 114.232 4.272 0.004 0.015 0.338 C7 C5 #6 N1 1 1 10 0 114.232 4.272 0.029 0.058 0.187 N4 C5 #6 C6 9 1 1 0 106.365 -1.829 0.026 -0.036 0.300 C6 C5 #6 N4 1 1 9 0 106.365 -1.829 0.024 -0.033 0.300 N4 C5 #6 C7 9 1 1 0 105.029 -3.165 0.026 -0.062 0.300 C7 C5 #6 N4 1 1 9 0 105.029 -3.165 0.029 -0.069 0.300 C6 C5 #6 C7 1 1 1 0 112.115 2.507 0.024 0.031 0.206 C7 C5 #6 C6 1 1 1 0 112.115 2.507 0.029 0.037 0.206 C5 C6 #7 H71 1 1 5 0 110.903 0.354 0.024 0.005 0.227 H71 C6 #7 C5 5 1 1 0 110.903 0.354 0.003 0.000 0.070 C5 C6 #7 H72 1 1 5 0 111.039 0.490 0.024 0.007 0.227 H72 C6 #7 C5 5 1 1 0 111.039 0.490 0.003 0.000 0.070 C5 C6 #7 H73 1 1 5 0 112.394 1.845 0.024 0.025 0.227 H73 C6 #7 C5 5 1 1 0 112.394 1.845 0.000 0.000 0.070 H71 C6 #7 H72 5 1 5 0 107.242 -1.594 0.003 -0.002 0.115 H72 C6 #7 H71 5 1 5 0 107.242 -1.594 0.003 -0.002 0.115 H71 C6 #7 H73 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115 H73 C6 #7 H71 5 1 5 0 107.325 -1.511 0.000 0.000 0.115 H72 C6 #7 H73 5 1 5 0 107.703 -1.133 0.003 -0.001 0.115 H73 C6 #7 H72 5 1 5 0 107.703 -1.133 0.000 0.000 0.115 C5 C7 #8 H61 1 1 5 0 110.714 0.165 0.029 0.003 0.227 H61 C7 #8 C5 5 1 1 0 110.714 0.165 0.004 0.000 0.070 C5 C7 #8 H62 1 1 5 0 111.156 0.607 0.029 0.010 0.227 H62 C7 #8 C5 5 1 1 0 111.156 0.607 0.003 0.000 0.070 C5 C7 #8 H63 1 1 5 0 113.138 2.589 0.029 0.042 0.227 H63 C7 #8 C5 5 1 1 0 113.138 2.589 -0.002 -0.001 0.070 H61 C7 #8 H62 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115 H62 C7 #8 H61 5 1 5 0 107.177 -1.659 0.003 -0.002 0.115 H61 C7 #8 H63 5 1 5 0 106.885 -1.951 0.004 -0.002 0.115 H63 C7 #8 H61 5 1 5 0 106.885 -1.951 -0.002 0.001 0.115 H62 C7 #8 H63 5 1 5 0 107.481 -1.355 0.003 -0.001 0.115 H63 C7 #8 H62 5 1 5 0 107.481 -1.355 -0.002 0.001 0.115 N1 C8 #9 C9 10 37 37 0 121.383 3.465 0.031 0.080 0.300 C9 C8 #9 N1 37 37 10 0 121.383 3.465 0.029 0.076 0.300 N1 C8 #9 C13 10 37 37 0 121.723 3.805 0.031 0.088 0.300 C13 C8 #9 N1 37 37 10 0 121.723 3.805 0.028 0.080 0.300 C9 C8 #9 C13 37 37 37 0 116.835 -3.142 0.029 0.094 -0.411 C13 C8 #9 C9 37 37 37 0 116.835 -3.142 0.028 0.091 -0.411 C8 C9 #10 C10 37 37 37 0 121.750 1.773 0.029 -0.053 -0.411 C10 C9 #10 C8 37 37 37 0 121.750 1.773 0.027 -0.049 -0.411 C8 C9 #10 H9 37 37 5 0 121.650 1.079 0.029 0.020 0.250 H9 C9 #10 C8 5 37 37 0 121.650 1.079 0.001 0.001 0.279 C10 C9 #10 H9 37 37 5 0 116.531 -4.040 0.027 -0.068 0.250 H9 C9 #10 C10 5 37 37 0 116.531 -4.040 0.001 -0.004 0.279 C9 C10 #11 C11 37 37 37 0 120.183 0.206 0.027 -0.006 -0.411 C11 C10 #11 C9 37 37 37 0 120.183 0.206 0.014 -0.003 -0.411 C9 C10 #11 H10 37 37 5 0 119.730 -0.841 0.027 -0.014 0.250 H10 C10 #11 C9 5 37 37 0 119.730 -0.841 0.003 -0.002 0.279 C11 C10 #11 H10 37 37 5 0 120.084 -0.487 0.014 -0.004 0.250 H10 C10 #11 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279 C10 C11 #12 C12 37 37 37 0 119.287 -0.690 0.014 0.010 -0.411 C12 C11 #12 C10 37 37 37 0 119.287 -0.690 0.015 0.010 -0.411 C10 C11 #12 H11 37 37 5 0 120.304 -0.267 0.014 -0.002 0.250 H11 C11 #12 C10 5 37 37 0 120.304 -0.267 0.003 0.000 0.279 C12 C11 #12 H11 37 37 5 0 120.407 -0.164 0.015 -0.002 0.250 H11 C11 #12 C12 5 37 37 0 120.407 -0.164 0.003 0.000 0.279 C11 C12 #13 C13 37 37 37 0 120.258 0.281 0.015 -0.004 -0.411 C13 C12 #13 C11 37 37 37 0 120.258 0.281 0.027 -0.008 -0.411 C11 C12 #13 H12 37 37 5 0 119.869 -0.702 0.015 -0.006 0.250 H12 C12 #13 C11 5 37 37 0 119.869 -0.702 0.003 -0.002 0.279 C13 C12 #13 H12 37 37 5 0 119.872 -0.699 0.027 -0.012 0.250 H12 C12 #13 C13 5 37 37 0 119.872 -0.699 0.003 -0.002 0.279 C8 C13 #14 C12 37 37 37 0 121.659 1.682 0.028 -0.049 -0.411 C12 C13 #14 C8 37 37 37 0 121.659 1.682 0.027 -0.047 -0.411 C8 C13 #14 H13 37 37 5 0 122.032 1.461 0.028 0.026 0.250 H13 C13 #14 C8 5 37 37 0 122.032 1.461 -0.002 -0.002 0.279 C12 C13 #14 H13 37 37 5 0 116.292 -4.279 0.027 -0.073 0.250 H13 C13 #14 C12 5 37 37 0 116.292 -4.279 -0.002 0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2877 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 C8 #9 3 10 1 37 -3.799 -0.006 -0.020 C2 N1 C8 C5 #6 3 10 37 1 4.747 -0.010 -0.020 C5 N1 C8 C2 #5 1 10 37 3 -4.494 -0.009 -0.020 S1 C2 N1 N3 #3 16 3 10 9 -3.614 0.037 0.130 S1 C2 N3 N1 #2 16 3 9 10 3.339 0.032 0.130 N1 C2 N3 S1 #1 10 3 9 16 -3.013 0.026 0.130 N1 C8 C9 C13 #14 10 37 37 37 2.444 0.005 0.035 N1 C8 C13 C9 #10 10 37 37 37 -2.453 0.005 0.035 C9 C8 C13 N1 #2 37 37 37 10 2.339 0.004 0.035 C8 C9 C10 H9 #15 37 37 37 5 -2.658 0.002 0.015 C8 C9 H9 C10 #11 37 37 5 37 2.655 0.002 0.015 C10 C9 H9 C8 #9 37 37 5 37 -2.526 0.002 0.015 C9 C10 C11 H10 #16 37 37 37 5 -0.549 0.000 0.015 C9 C10 H10 C11 #12 37 37 5 37 0.546 0.000 0.015 C11 C10 H10 C9 #10 37 37 5 37 -0.548 0.000 0.015 C10 C11 C12 H11 #17 37 37 37 5 -0.412 0.000 0.015 C10 C11 H11 C12 #13 37 37 5 37 0.416 0.000 0.015 C12 C11 H11 C10 #11 37 37 5 37 -0.417 0.000 0.015 C11 C12 C13 H12 #18 37 37 37 5 0.179 0.000 0.015 C11 C12 H12 C13 #14 37 37 5 37 -0.179 0.000 0.015 C13 C12 H12 C11 #12 37 37 5 37 0.179 0.000 0.015 C8 C13 C12 H13 #19 37 37 37 5 -1.342 0.001 0.015 C8 C13 H13 C12 #13 37 37 5 37 1.348 0.001 0.015 C12 C13 H13 C8 #9 37 37 5 37 -1.274 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0922 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 N1 #2 C5 16 3 10 1 0 165.491 0.377 0.000 6.000 0.000 S1 C2 #5 N1 #2 C8 16 3 10 37 0 -19.427 0.664 0.000 6.000 0.000 S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.772 0.037 0.000 1.800 0.000 N1 C2 #5 N3 #3 N4 10 3 9 9 1 4.680 0.012 0.000 1.800 0.000 N1 C5 #6 N4 #4 N3 10 1 9 9 5 -9.749 0.000 0.000 0.000 0.000 N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.899 0.035 0.000 0.000 0.427 N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.764 0.030 0.000 0.000 0.427 N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.958 0.034 0.000 0.000 0.427 N1 C5 #6 C7 #8 H61 10 1 1 5 0 166.034 0.055 0.000 0.000 0.427 N1 C5 #6 C7 #8 H62 10 1 1 5 0 47.028 0.047 0.000 0.000 0.427 N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.013 0.055 0.000 0.000 0.427 N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.060 0.002 0.000 7.000 0.000 N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.182 0.010 0.000 7.000 0.000 N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.105 0.002 0.000 7.000 0.000 N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.478 0.013 0.000 7.000 0.000 N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.818 0.000 0.000 0.000 0.000 N3 N4 #4 C5 #6 C7 9 9 1 1 0 110.163 0.000 0.000 0.000 0.000 N3 C2 #5 N1 #2 C5 9 3 10 1 2 -10.669 0.206 0.000 6.000 0.000 N3 C2 #5 N1 #2 C8 9 3 10 37 2 164.413 0.433 0.000 6.000 0.000 N4 C5 #6 N1 #2 C2 9 1 10 3 5 11.763 0.000 0.000 0.000 0.000 N4 C5 #6 N1 #2 C8 9 1 10 37 0 -163.582 0.052 0.000 0.000 0.300 N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.630 0.004 0.000 0.000 0.300 N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.505 0.003 0.000 0.000 0.300 N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.773 0.004 0.000 0.000 0.300 N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.835 0.008 0.000 0.000 0.300 N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.171 0.005 0.000 0.000 0.300 N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.788 0.008 0.000 0.000 0.300 C2 N1 #2 C5 #6 C6 3 10 1 1 0 126.950 1.155 -1.027 0.694 0.948 C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.597 1.000 -1.027 0.694 0.948 C2 N1 #2 C8 #9 C9 3 10 37 37 0 -26.662 1.208 0.000 6.000 0.000 C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.212 0.976 0.000 6.000 0.000 C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.416 0.043 0.000 12.000 0.000 C5 N1 #2 C8 #9 C9 1 10 37 37 0 147.519 1.730 0.000 6.000 0.000 C5 N1 #2 C8 #9 C13 1 10 37 37 0 -29.607 1.465 0.000 6.000 0.000 C6 C5 #6 N1 #2 C8 1 1 10 37 0 -48.394 0.027 0.000 0.000 0.300 C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.253 -0.011 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.741 0.000 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.700 0.026 0.639 -0.630 0.264 C7 C5 #6 N1 #2 C8 1 1 10 37 0 83.058 0.097 0.000 0.000 0.300 C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.641 0.027 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.775 0.000 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.502 -0.014 0.639 -0.630 0.264 C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000 C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.754 0.001 0.000 7.000 0.000 C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.039 0.002 0.000 7.000 0.000 C9 C8 #9 C13 #14 C12 37 37 37 37 0 1.855 0.007 0.000 7.000 0.000 C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.728 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000 C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.799 0.007 0.000 7.000 0.000 C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.487 0.001 0.000 7.000 0.000 C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000 C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.390 0.028 0.000 7.000 0.000 C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.257 0.001 0.000 7.000 0.000 C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.823 0.003 0.000 7.000 0.000 C13 C8 #9 C9 #10 H9 37 37 37 5 0 175.078 0.052 0.000 7.000 0.000 C13 C12 #13 C11 #12 H11 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000 H9 C9 #10 C10 #11 H10 5 37 37 5 0 2.978 0.019 0.000 7.000 0.000 H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.699 0.001 0.000 7.000 0.000 H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.198 0.000 0.000 7.000 0.000 H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.536 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.9467 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.256 26.934 57.974 -31.041 -16.371 5.694 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 S1 #1 3.748 0.091 0.672 -0.581 6.130 4.330 0.114 C5 #6 S1 #1 3.891 -0.002 0.503 -0.505 -13.114 4.372 0.118 C6 #7 S1 #1 5.084 -0.071 0.016 -0.088 0.000 4.372 0.118 C6 #7 N3 #3 3.369 0.040 0.380 -0.340 0.000 3.867 0.069 C6 #7 C2 #5 3.462 0.032 0.358 -0.326 0.000 3.961 0.068 C7 #8 S1 #1 4.681 -0.102 0.049 -0.151 0.000 4.372 0.118 C7 #8 N3 #3 3.191 0.227 0.710 -0.483 0.000 3.867 0.069 C7 #8 C2 #5 3.236 0.274 0.778 -0.504 0.000 3.961 0.068 C8 #9 S1 #1 3.374 1.767 3.322 -1.555 -3.234 4.459 0.128 C8 #9 N3 #3 3.651 -0.029 0.218 -0.247 -1.661 4.015 0.066 C8 #9 N4 #4 3.664 -0.032 0.208 -0.241 -1.930 4.015 0.066 C8 #9 C6 #7 3.095 0.877 1.668 -0.791 0.000 4.075 0.067 C8 #9 C7 #8 3.362 0.220 0.685 -0.465 0.000 4.075 0.067 C9 #10 S1 #1 3.323 2.164 3.880 -1.715 5.612 4.459 0.128 C9 #10 N3 #3 4.333 -0.056 0.025 -0.081 2.398 4.015 0.066 C9 #10 N4 #4 4.628 -0.042 0.010 -0.052 2.619 4.015 0.066 C9 #10 C2 #5 3.089 0.964 1.794 -0.830 -7.747 4.095 0.067 C9 #10 C5 #6 3.758 -0.042 0.184 -0.226 -5.358 4.075 0.067 C9 #10 C6 #7 4.178 -0.065 0.048 -0.113 0.000 4.075 0.067 C10 #11 S1 #1 4.553 -0.125 0.098 -0.223 4.112 4.459 0.128 C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.683 4.055 0.068 C10 #11 C2 #5 4.478 -0.054 0.021 -0.074 -7.162 4.095 0.067 C11 #12 N1 #2 4.262 -0.062 0.036 -0.098 5.511 4.055 0.068 C11 #12 C8 #9 2.837 3.418 5.102 -1.685 -1.514 4.193 0.068 C12 #13 N1 #2 3.758 -0.046 0.177 -0.223 4.681 4.055 0.068 C12 #13 C5 #6 4.435 -0.054 0.022 -0.076 -6.065 4.075 0.067 C12 #13 C6 #7 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067 C12 #13 C9 #10 2.772 4.289 6.241 -1.952 1.986 4.193 0.068 C13 #14 S1 #1 4.661 -0.119 0.072 -0.191 4.017 4.459 0.128 C13 #14 N4 #4 4.451 -0.050 0.017 -0.067 2.722 4.015 0.066 C13 #14 C2 #5 3.773 -0.041 0.187 -0.228 -6.361 4.095 0.067 C13 #14 C5 #6 3.055 1.041 1.900 -0.859 -6.570 4.075 0.067 C13 #14 C6 #7 3.302 0.315 0.837 -0.522 0.000 4.075 0.067 C13 #14 C7 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067 C13 #14 C10 #11 2.774 4.258 6.201 -1.942 1.984 4.193 0.068 H9 #15 S1 #1 2.777 2.182 3.209 -1.027 -6.696 4.159 0.038 H9 #15 N1 #2 2.731 0.344 0.677 -0.333 -6.409 3.563 0.030 H9 #15 C2 #5 2.867 0.206 0.461 -0.255 11.118 3.633 0.027 H9 #15 C11 #12 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025 H9 #15 C12 #13 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025 H9 #15 C13 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H10 #16 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025 H10 #16 C12 #13 3.385 -0.002 0.101 -0.103 -1.632 3.793 0.025 H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025 H10 #16 H9 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 H11 #17 C8 #9 3.923 -0.023 0.016 -0.039 1.467 3.793 0.025 H11 #17 C9 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H12 #18 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025 H12 #18 C9 #10 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025 H12 #18 C10 #11 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H12 #18 H11 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H13 #19 N1 #2 2.742 0.326 0.650 -0.325 -6.385 3.563 0.030 H13 #19 C5 #6 2.832 0.219 0.485 -0.266 9.439 3.599 0.028 H13 #19 C6 #7 3.047 0.049 0.215 -0.166 0.000 3.599 0.028 H13 #19 C7 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H13 #19 C9 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H13 #19 C10 #11 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025 H13 #19 C11 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025 H13 #19 H12 #18 2.422 0.090 0.252 -0.162 2.267 2.970 0.022 H61 #20 N1 #2 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030 H61 #20 N3 #3 3.602 -0.030 0.021 -0.051 0.000 3.489 0.031 H61 #20 N4 #4 2.589 0.556 0.985 -0.429 0.000 3.489 0.031 H61 #20 C6 #7 2.815 0.241 0.518 -0.276 0.000 3.599 0.028 H62 #21 S1 #1 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038 H62 #21 N1 #2 2.703 0.397 0.752 -0.356 0.000 3.563 0.030 H62 #21 N3 #3 3.123 -0.005 0.124 -0.128 0.000 3.489 0.031 H62 #21 N4 #4 2.690 0.331 0.667 -0.336 0.000 3.489 0.031 H62 #21 C2 #5 3.091 0.042 0.198 -0.157 0.000 3.633 0.027 H62 #21 C6 #7 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H62 #21 C8 #9 3.623 -0.022 0.044 -0.066 0.000 3.793 0.025 H62 #21 C13 #14 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025 H63 #22 N1 #2 2.923 0.111 0.326 -0.215 0.000 3.563 0.030 H63 #22 N4 #4 3.383 -0.030 0.046 -0.076 0.000 3.489 0.031 H63 #22 C6 #7 2.829 0.223 0.490 -0.268 0.000 3.599 0.028 H63 #22 C8 #9 3.331 0.008 0.123 -0.115 0.000 3.793 0.025 H63 #22 C13 #14 2.922 0.264 0.531 -0.266 0.000 3.793 0.025 H63 #22 H13 #19 2.036 0.949 1.441 -0.492 0.000 2.970 0.022 H71 #23 N1 #2 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030 H71 #23 N3 #3 3.791 -0.026 0.011 -0.036 0.000 3.489 0.031 H71 #23 N4 #4 2.629 0.457 0.847 -0.390 0.000 3.489 0.031 H71 #23 C7 #8 2.796 0.268 0.556 -0.289 0.000 3.599 0.028 H71 #23 H61 #20 2.619 0.005 0.102 -0.098 0.000 2.970 0.022 H72 #24 N1 #2 2.724 0.357 0.696 -0.339 0.000 3.563 0.030 H72 #24 N3 #3 3.413 -0.031 0.041 -0.072 0.000 3.489 0.031 H72 #24 N4 #4 2.696 0.322 0.654 -0.332 0.000 3.489 0.031 H72 #24 C2 #5 3.488 -0.026 0.046 -0.072 0.000 3.633 0.027 H72 #24 C7 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H72 #24 C8 #9 3.224 0.038 0.180 -0.142 0.000 3.793 0.025 H72 #24 C9 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H72 #24 C13 #14 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025 H73 #25 N1 #2 2.894 0.134 0.363 -0.229 0.000 3.563 0.030 H73 #25 N4 #4 3.394 -0.030 0.044 -0.075 0.000 3.489 0.031 H73 #25 C7 #8 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H73 #25 C8 #9 3.003 0.174 0.397 -0.223 0.000 3.793 0.025 H73 #25 C12 #13 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025 H73 #25 C13 #14 2.760 0.559 0.943 -0.384 0.000 3.793 0.025 H73 #25 H13 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H73 #25 H63 #22 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUDREY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80 C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5 H3 #9 5 H4 #10 36 H5 #11 36 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+ C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC H3 #9 HC H4 #10 HNN+ H5 #11 HNN+ OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825 C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150 H3 #9 0.150 H4 #10 0.450 H5 #11 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -26.29199 Bond Stretching 0.10552 Angle Bending 2.96441 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00078 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 1.75353 vdW Attraction -1.91287 Net vdW -0.15934 Electrostatic -29.20180 RMS gradient = 9.06E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 44 80 0 1.723 1.719 0.004 0.004 3.910 S1 #1 C3 #6 44 63 0 1.723 1.717 0.006 0.008 3.589 N1 #2 C1 #4 81 80 0 1.332 1.335 -0.003 0.004 8.237 N1 #2 C2 #5 81 64 0 1.384 1.381 0.003 0.005 5.824 N1 #2 H1 #7 81 36 0 1.016 1.016 0.000 0.000 6.980 N2 #3 C1 #4 55 80 0 1.315 1.324 -0.009 0.046 7.500 N2 #3 H4 #10 55 36 0 1.008 1.014 -0.006 0.019 6.744 N2 #3 H5 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744 C2 #5 C3 #6 64 63 0 1.375 1.377 -0.002 0.003 7.118 C2 #5 H2 #8 64 5 0 1.085 1.080 0.005 0.011 5.506 C3 #6 H3 #9 63 5 0 1.083 1.080 0.003 0.003 5.531 TOTAL BOND STRAIN ENERGY = 0.1055 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 80 44 63 0 90.161 86.194 3.967 0.586 1.748 C1 N1 #2 C2 80 81 64 0 113.077 113.176 -0.099 0.000 1.143 C1 N1 #2 H1 80 81 36 0 121.974 124.787 -2.813 0.102 0.575 C2 N1 #2 H1 64 81 36 0 124.949 130.295 -5.346 0.339 0.522 C1 N2 #3 H4 80 55 36 0 120.785 115.880 4.905 0.348 0.684 C1 N2 #3 H5 80 55 36 0 116.786 115.880 0.906 0.012 0.684 H4 N2 #3 H5 36 55 36 0 122.429 117.729 4.700 0.166 0.355 S1 C1 #4 N1 44 80 81 0 112.815 112.411 0.404 0.004 1.184 S1 C1 #4 N2 44 80 55 0 123.077 127.755 -4.678 0.455 0.918 N1 C1 #4 N2 81 80 55 0 124.108 127.612 -3.504 0.273 0.991 N1 C2 #5 C3 81 64 63 0 112.799 110.895 1.904 0.091 1.164 N1 C2 #5 H2 81 64 5 0 121.347 120.000 1.347 0.024 0.605 C3 C2 #5 H2 63 64 5 0 125.854 126.170 -0.316 0.001 0.501 S1 C3 #6 C2 44 63 64 0 111.148 108.480 2.668 0.131 0.853 S1 C3 #6 H3 44 63 5 0 120.587 126.141 -5.554 0.276 0.393 C2 C3 #6 H3 64 63 5 0 128.265 131.721 -3.456 0.155 0.577 TOTAL ANGLE STRAIN ENERGY = 2.9644 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 80 44 63 0 90.161 3.967 0.004 0.012 0.300 C3 S1 #1 C1 63 44 80 0 90.161 3.967 0.006 0.017 0.300 C1 N1 #2 C2 80 81 64 0 113.077 -0.099 -0.003 0.000 0.300 C2 N1 #2 C1 64 81 80 0 113.077 -0.099 0.003 0.000 0.300 C1 N1 #2 H1 80 81 36 0 121.974 -2.813 -0.003 0.008 0.422 H1 N1 #2 C1 36 81 80 0 121.974 -2.813 0.000 0.000 0.018 C2 N1 #2 H1 64 81 36 0 124.949 -5.346 0.003 -0.014 0.300 H1 N1 #2 C2 36 81 64 0 124.949 -5.346 0.000 0.000 0.100 C1 N2 #3 H4 80 55 36 0 120.785 4.905 -0.009 -0.034 0.300 H4 N2 #3 C1 36 55 80 0 120.785 4.905 -0.006 -0.008 0.100 C1 N2 #3 H5 80 55 36 0 116.786 0.906 -0.009 -0.006 0.300 H5 N2 #3 C1 36 55 80 0 116.786 0.906 -0.002 0.000 0.100 H4 N2 #3 H5 36 55 36 0 122.429 4.700 -0.006 -0.008 0.106 H5 N2 #3 H4 36 55 36 0 122.429 4.700 -0.002 -0.002 0.106 S1 C1 #4 N1 44 80 81 0 112.815 0.404 0.004 0.002 0.500 N1 C1 #4 S1 81 80 44 0 112.815 0.404 -0.003 -0.001 0.300 S1 C1 #4 N2 44 80 55 0 123.077 -4.678 0.004 -0.023 0.500 N2 C1 #4 S1 55 80 44 0 123.077 -4.678 -0.009 0.032 0.300 N1 C1 #4 N2 81 80 55 0 124.108 -3.504 -0.003 0.007 0.300 N2 C1 #4 N1 55 80 81 0 124.108 -3.504 -0.009 0.024 0.300 N1 C2 #5 C3 81 64 63 0 112.799 1.904 0.003 0.005 0.300 C3 C2 #5 N1 63 64 81 0 112.799 1.904 -0.002 -0.003 0.300 N1 C2 #5 H2 81 64 5 0 121.347 1.347 0.003 0.004 0.300 H2 C2 #5 N1 5 64 81 0 121.347 1.347 0.005 0.002 0.100 C3 C2 #5 H2 63 64 5 0 125.854 -0.316 -0.002 0.001 0.345 H2 C2 #5 C3 5 64 63 0 125.854 -0.316 0.005 0.000 0.086 S1 C3 #6 C2 44 63 64 0 111.148 2.668 0.006 0.022 0.581 C2 C3 #6 S1 64 63 44 0 111.148 2.668 -0.002 -0.006 0.426 S1 C3 #6 H3 44 63 5 0 120.587 -5.554 0.006 -0.035 0.446 H3 C3 #6 S1 5 63 44 0 120.587 -5.554 0.003 0.001 -0.015 C2 C3 #6 H3 64 63 5 0 128.265 -3.456 -0.002 0.007 0.370 H3 C3 #6 C2 5 63 64 0 128.265 -3.456 0.003 -0.001 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0008 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #7 80 81 64 36 0.000 0.000 0.025 C1 N1 H1 C2 #5 80 81 36 64 0.000 0.000 0.025 C2 N1 H1 C1 #4 64 81 36 80 0.000 0.000 0.025 C1 N2 H4 H5 #11 80 55 36 36 0.000 0.000 0.020 C1 N2 H5 H4 #10 80 55 36 36 0.000 0.000 0.020 H4 N2 H5 C1 #4 36 55 36 80 0.000 0.000 0.020 S1 C1 N1 N2 #3 44 80 81 55 0.000 0.000 0.080 S1 C1 N2 N1 #2 44 80 55 81 0.000 0.000 0.080 N1 C1 N2 S1 #1 81 80 55 44 0.000 0.000 0.080 N1 C2 C3 H2 #8 81 64 63 5 0.000 0.000 0.040 N1 C2 H2 C3 #6 81 64 5 63 0.000 0.000 0.040 C3 C2 H2 N1 #2 63 64 5 81 0.000 0.000 0.040 S1 C3 C2 H3 #9 44 63 64 5 0.000 0.000 0.014 S1 C3 H3 C2 #5 44 63 5 64 0.000 0.000 0.014 C2 C3 H3 S1 #1 64 63 5 44 0.000 0.000 0.014 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #2 C2 44 80 81 64 0 0.000 0.000 0.000 4.000 0.000 S1 C1 #4 N1 #2 H1 44 80 81 36 0 -180.000 0.000 0.000 4.000 0.000 S1 C1 #4 N2 #3 H4 44 80 55 36 0 -180.000 0.000 0.000 4.800 0.000 S1 C1 #4 N2 #3 H5 44 80 55 36 0 -0.002 0.000 0.000 4.800 0.000 S1 C3 #6 C2 #5 N1 44 63 64 81 0 0.000 0.000 0.000 7.000 0.000 S1 C3 #6 C2 #5 H2 44 63 64 5 0 180.000 0.000 0.000 7.000 0.000 N1 C1 #4 S1 #1 C3 81 80 44 63 0 0.000 0.000 0.000 2.846 0.000 N1 C1 #4 N2 #3 H4 81 80 55 36 0 0.002 0.000 0.000 4.800 0.000 N1 C1 #4 N2 #3 H5 81 80 55 36 0 179.999 0.000 0.000 4.800 0.000 N1 C2 #5 C3 #6 H3 81 64 63 5 0 179.999 0.000 0.000 7.000 0.000 N2 C1 #4 S1 #1 C3 55 80 44 63 0 -179.999 0.000 0.000 2.846 0.000 N2 C1 #4 N1 #2 C2 55 80 81 64 0 179.999 0.000 0.000 4.000 0.000 N2 C1 #4 N1 #2 H1 55 80 81 36 0 -0.001 0.000 0.000 4.000 0.000 C1 S1 #1 C3 #6 C2 80 44 63 64 0 0.000 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #6 H3 80 44 63 5 0 -179.999 0.000 0.000 7.000 0.000 C1 N1 #2 C2 #5 C3 80 81 64 63 0 0.000 0.000 0.000 6.000 0.000 C1 N1 #2 C2 #5 H2 80 81 64 5 0 -180.000 0.000 0.000 6.000 0.000 C3 C2 #5 N1 #2 H1 63 64 81 36 0 180.000 0.000 0.000 6.000 0.000 H1 N1 #2 C2 #5 H2 36 81 64 5 0 0.000 0.000 0.000 6.000 0.000 H2 C2 #5 C3 #6 H3 5 64 63 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -29.361 -0.159 1.754 -1.913 -29.202 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N2 #3 3.522 0.006 0.288 -0.283 -9.340 3.975 0.064 C3 #6 N2 #3 3.736 -0.052 0.141 -0.193 5.297 3.975 0.064 H1 #7 N2 #3 2.618 0.099 0.336 -0.238 -30.753 3.146 0.036 H1 #7 C3 #6 3.265 -0.029 0.053 -0.082 -3.719 3.403 0.031 H2 #8 S1 #1 3.621 -0.028 0.124 -0.152 -1.354 3.929 0.044 H2 #8 C1 #4 3.277 -0.017 0.082 -0.099 9.263 3.563 0.029 H2 #8 H1 #7 2.533 -0.008 0.071 -0.080 6.508 2.792 0.021 H3 #9 N1 #2 3.345 -0.032 0.042 -0.074 -7.516 3.409 0.033 H3 #9 C1 #4 3.499 -0.029 0.036 -0.065 8.685 3.563 0.029 H3 #9 H2 #8 2.681 -0.007 0.077 -0.084 2.052 2.970 0.022 H4 #10 N1 #2 2.589 0.126 0.381 -0.256 -29.010 3.146 0.036 H4 #10 H1 #7 2.460 -0.018 0.046 -0.064 26.792 2.614 0.022 H5 #11 S1 #1 2.765 -0.030 0.034 -0.064 -5.296 2.793 0.030 H5 #11 N1 #2 3.220 -0.035 0.027 -0.062 -23.410 3.146 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUFFAK RING 1 HAS 5 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 5 SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 7 SUBRING 3 has 2 PI electrons SUBRING 4 has 6 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC SUBRING 5 IS AROMATIC EXOCYCLIC MULT BOND 36 37 EXOCYCLIC MULT BOND 35 6 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37 O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3 O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29 C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5 C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5 C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5 C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5 C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5 C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37 C16 #37 37 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB C16 #37 CB OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150 O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634 O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450 C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150 C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150 C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150 C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150 C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150 C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086 C16 #37 -0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000 O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000 O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000 C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000 C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000 C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000 C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000 C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000 C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000 C16 #37 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 48.34575 Bond Stretching 4.83569 Angle Bending 16.38275 Out-of-Plane Bending 0.02393 Stretch-Bend -0.07304 Bond Torsion Rotatable Bonds 0.01194 Ring Bonds 3.40380 Total Torsion 3.41573 Nonbonded vdW Repulsion 105.62547 vdW Attraction -53.86211 Net vdW 51.76336 Electrostatic -28.00267 RMS gradient = 2.12E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 H1 #10 6 29 0 0.971 0.973 -0.002 0.001 7.839 O1 #1 C3 #15 6 37 0 1.363 1.376 -0.013 0.069 5.614 C17 #2 C18 #4 37 37 0 1.405 1.374 0.031 0.368 5.573 C17 #2 H10 #28 37 5 0 1.088 1.084 0.004 0.006 5.306 C17 #2 C16 #37 37 37 0 1.395 1.374 0.021 0.171 5.573 O2 #3 H2 #12 6 29 0 0.971 0.973 -0.002 0.001 7.839 O2 #3 C11 #31 6 37 0 1.363 1.376 -0.013 0.068 5.614 C18 #4 C19 #6 37 37 0 1.399 1.374 0.025 0.234 5.573 C18 #4 H11 #30 37 5 0 1.088 1.084 0.004 0.007 5.306 O3 #5 C1 #11 6 37 0 1.374 1.376 -0.002 0.001 5.614 O3 #5 C13 #34 6 37 0 1.374 1.376 -0.002 0.002 5.614 C19 #6 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306 C19 #6 C14 #35 37 37 0 1.388 1.374 0.014 0.079 5.573 O4 #7 C20 #8 6 3 0 1.365 1.355 0.010 0.038 5.801 O4 #7 C7 #23 6 1 0 1.455 1.418 0.037 0.453 5.047 C20 #8 O5 #9 3 7 0 1.214 1.222 -0.008 0.057 12.950 C20 #8 C15 #36 3 37 1 1.455 1.457 -0.002 0.001 4.488 C1 #11 C2 #13 37 37 0 1.398 1.374 0.024 0.219 5.573 C1 #11 C6 #21 37 37 0 1.400 1.374 0.026 0.254 5.573 C2 #13 H3 #14 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #13 C3 #15 37 37 0 1.389 1.374 0.015 0.092 5.573 C3 #15 C4 #17 37 37 0 1.388 1.374 0.014 0.081 5.573 H4 #16 C4 #17 5 37 0 1.087 1.084 0.003 0.003 5.306 C4 #17 C5 #19 37 37 0 1.396 1.374 0.022 0.188 5.573 H5 #18 C5 #19 5 37 0 1.088 1.084 0.004 0.006 5.306 C5 #19 C6 #21 37 37 0 1.407 1.374 0.033 0.421 5.573 H6 #20 C9 #27 5 37 0 1.088 1.084 0.004 0.007 5.306 C6 #21 C7 #23 37 1 0 1.517 1.486 0.031 0.313 4.957 H7 #22 C10 #29 5 37 0 1.086 1.084 0.002 0.001 5.306 C7 #23 C8 #25 1 37 0 1.517 1.486 0.031 0.325 4.957 C7 #23 C14 #35 1 37 0 1.497 1.486 0.011 0.046 4.957 H8 #24 C12 #33 5 37 0 1.086 1.084 0.002 0.002 5.306 C8 #25 C9 #27 37 37 0 1.408 1.374 0.034 0.445 5.573 C8 #25 C13 #34 37 37 0 1.399 1.374 0.025 0.245 5.573 H9 #26 C16 #37 5 37 0 1.086 1.084 0.002 0.001 5.306 C9 #27 C10 #29 37 37 0 1.397 1.374 0.023 0.205 5.573 C10 #29 C11 #31 37 37 0 1.390 1.374 0.016 0.094 5.573 C11 #31 C12 #33 37 37 0 1.389 1.374 0.015 0.082 5.573 C12 #33 C13 #34 37 37 0 1.396 1.374 0.022 0.189 5.573 C14 #35 C15 #36 37 37 0 1.380 1.374 0.006 0.015 5.573 C15 #36 C16 #37 37 37 0 1.384 1.374 0.010 0.041 5.573 TOTAL BOND STRAIN ENERGY = 4.8357 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H1 O1 #1 C3 29 6 37 0 108.813 105.409 3.404 0.180 0.726 C18 C17 #2 H10 37 37 5 0 119.696 120.571 -0.875 0.010 0.563 C18 C17 #2 C16 37 37 37 0 120.402 119.977 0.425 0.003 0.669 H10 C17 #2 C16 5 37 37 0 119.901 120.571 -0.670 0.006 0.563 H2 O2 #3 C11 29 6 37 0 108.791 105.409 3.382 0.178 0.726 C17 C18 #4 C19 37 37 37 0 120.765 119.977 0.788 0.009 0.669 C17 C18 #4 H11 37 37 5 0 119.547 120.571 -1.024 0.013 0.563 C19 C18 #4 H11 37 37 5 0 119.688 120.571 -0.883 0.010 0.563 C1 O3 #5 C13 37 6 37 0 118.059 108.967 9.092 2.481 1.462 C18 C19 #6 H12 37 37 5 0 120.410 120.571 -0.161 0.000 0.563 C18 C19 #6 C14 37 37 37 0 118.381 119.977 -1.596 0.038 0.669 H12 C19 #6 C14 5 37 37 0 121.208 120.571 0.637 0.005 0.563 C20 O4 #7 C7 3 6 1 0 112.352 108.055 4.297 0.362 0.923 O4 C20 #8 O5 6 3 7 0 126.568 124.425 2.143 0.115 1.155 O4 C20 #8 C15 6 3 37 1 107.077 102.881 4.196 0.303 0.808 O5 C20 #8 C15 7 3 37 1 126.354 119.968 6.386 0.627 0.734 O3 C1 #11 C2 6 37 37 0 115.802 116.495 -0.693 0.010 0.968 O3 C1 #11 C6 6 37 37 0 123.160 116.495 6.665 0.899 0.968 C2 C1 #11 C6 37 37 37 0 121.037 119.977 1.060 0.016 0.669 C1 C2 #13 H3 37 37 5 0 119.375 120.571 -1.196 0.018 0.563 C1 C2 #13 C3 37 37 37 0 119.417 119.977 -0.560 0.005 0.669 H3 C2 #13 C3 5 37 37 0 121.207 120.571 0.636 0.005 0.563 O1 C3 #15 C2 6 37 37 0 121.510 116.495 5.015 0.515 0.968 O1 C3 #15 C4 6 37 37 0 117.765 116.495 1.270 0.034 0.968 C2 C3 #15 C4 37 37 37 0 120.725 119.977 0.748 0.008 0.669 C3 C4 #17 H4 37 37 5 0 120.009 120.571 -0.562 0.004 0.563 C3 C4 #17 C5 37 37 37 0 119.758 119.977 -0.219 0.001 0.669 H4 C4 #17 C5 5 37 37 0 120.233 120.571 -0.338 0.001 0.563 C4 C5 #19 H5 37 37 5 0 118.567 120.571 -2.004 0.050 0.563 C4 C5 #19 C6 37 37 37 0 120.618 119.977 0.641 0.006 0.669 H5 C5 #19 C6 5 37 37 0 120.815 120.571 0.244 0.001 0.563 C1 C6 #21 C5 37 37 37 0 118.441 119.977 -1.536 0.035 0.669 C1 C6 #21 C7 37 37 1 0 119.063 120.419 -1.356 0.033 0.803 C5 C6 #21 C7 37 37 1 0 122.452 120.419 2.033 0.072 0.803 O4 C7 #23 C6 6 1 37 0 108.642 107.978 0.664 0.008 0.878 O4 C7 #23 C8 6 1 37 0 108.500 107.978 0.522 0.005 0.878 O4 C7 #23 C14 6 1 37 0 102.533 107.978 -5.445 0.592 0.878 C6 C7 #23 C8 37 1 37 0 111.984 111.315 0.669 0.010 0.986 C6 C7 #23 C14 37 1 37 0 112.330 111.315 1.015 0.022 0.986 C8 C7 #23 C14 37 1 37 0 112.301 111.315 0.986 0.021 0.986 C7 C8 #25 C9 1 37 37 0 122.460 120.419 2.041 0.072 0.803 C7 C8 #25 C13 1 37 37 0 119.017 120.419 -1.402 0.035 0.803 C9 C8 #25 C13 37 37 37 0 118.482 119.977 -1.495 0.033 0.669 H6 C9 #27 C8 5 37 37 0 120.567 120.571 -0.004 0.000 0.563 H6 C9 #27 C10 5 37 37 0 118.636 120.571 -1.935 0.047 0.563 C8 C9 #27 C10 37 37 37 0 120.797 119.977 0.820 0.010 0.669 H7 C10 #29 C9 5 37 37 0 119.268 120.571 -1.303 0.021 0.563 H7 C10 #29 C11 5 37 37 0 121.300 120.571 0.729 0.007 0.563 C9 C10 #29 C11 37 37 37 0 119.432 119.977 -0.545 0.004 0.669 O2 C11 #31 C10 6 37 37 0 121.418 116.495 4.923 0.497 0.968 O2 C11 #31 C12 6 37 37 0 117.816 116.495 1.321 0.037 0.968 C10 C11 #31 C12 37 37 37 0 120.766 119.977 0.789 0.009 0.669 H8 C12 #33 C11 5 37 37 0 119.933 120.571 -0.638 0.005 0.563 H8 C12 #33 C13 5 37 37 0 120.357 120.571 -0.214 0.001 0.563 C11 C12 #33 C13 37 37 37 0 119.707 119.977 -0.270 0.001 0.669 O3 C13 #34 C8 6 37 37 0 123.226 116.495 6.731 0.916 0.968 O3 C13 #34 C12 6 37 37 0 115.963 116.495 -0.532 0.006 0.968 C8 C13 #34 C12 37 37 37 0 120.810 119.977 0.833 0.010 0.669 C19 C14 #35 C7 37 37 1 0 130.740 120.419 10.321 1.740 0.803 C19 C14 #35 C15 37 37 37 0 120.133 119.977 0.156 0.000 0.669 C7 C14 #35 C15 1 37 37 0 109.126 120.419 -11.293 2.422 0.803 C20 C15 #36 C14 3 37 37 1 108.911 114.475 -5.564 0.563 0.798 C20 C15 #36 C16 3 37 37 1 128.309 114.475 13.834 3.024 0.798 C14 C15 #36 C16 37 37 37 0 122.781 119.977 2.804 0.113 0.669 C17 C16 #37 H9 37 37 5 0 121.427 120.571 0.856 0.009 0.563 C17 C16 #37 C15 37 37 37 0 117.537 119.977 -2.440 0.089 0.669 H9 C16 #37 C15 5 37 37 0 121.037 120.571 0.466 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 16.3827 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H1 O1 #1 C3 29 6 37 0 108.813 3.404 -0.002 -0.002 0.130 C3 O1 #1 H1 37 6 29 0 108.813 3.404 -0.013 -0.027 0.241 C18 C17 #2 H10 37 37 5 0 119.696 -0.875 0.031 -0.017 0.250 H10 C17 #2 C18 5 37 37 0 119.696 -0.875 0.004 -0.002 0.279 C18 C17 #2 C16 37 37 37 0 120.402 0.425 0.031 -0.014 -0.411 C16 C17 #2 C18 37 37 37 0 120.402 0.425 0.021 -0.009 -0.411 H10 C17 #2 C16 5 37 37 0 119.901 -0.670 0.004 -0.002 0.279 C16 C17 #2 H10 37 37 5 0 119.901 -0.670 0.021 -0.009 0.250 H2 O2 #3 C11 29 6 37 0 108.791 3.382 -0.002 -0.002 0.130 C11 O2 #3 H2 37 6 29 0 108.791 3.382 -0.013 -0.026 0.241 C17 C18 #4 C19 37 37 37 0 120.765 0.788 0.031 -0.025 -0.411 C19 C18 #4 C17 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411 C17 C18 #4 H11 37 37 5 0 119.547 -1.024 0.031 -0.020 0.250 H11 C18 #4 C17 5 37 37 0 119.547 -1.024 0.004 -0.003 0.279 C19 C18 #4 H11 37 37 5 0 119.688 -0.883 0.025 -0.014 0.250 H11 C18 #4 C19 5 37 37 0 119.688 -0.883 0.004 -0.003 0.279 C1 O3 #5 C13 37 6 37 0 118.059 9.092 -0.002 -0.010 0.300 C13 O3 #5 C1 37 6 37 0 118.059 9.092 -0.002 -0.014 0.300 C18 C19 #6 H12 37 37 5 0 120.410 -0.161 0.025 -0.002 0.250 H12 C19 #6 C18 5 37 37 0 120.410 -0.161 0.003 0.000 0.279 C18 C19 #6 C14 37 37 37 0 118.381 -1.596 0.025 0.041 -0.411 C14 C19 #6 C18 37 37 37 0 118.381 -1.596 0.014 0.023 -0.411 H12 C19 #6 C14 5 37 37 0 121.208 0.637 0.003 0.001 0.279 C14 C19 #6 H12 37 37 5 0 121.208 0.637 0.014 0.006 0.250 C20 O4 #7 C7 3 6 1 0 112.352 4.297 0.010 0.026 0.252 C7 O4 #7 C20 1 6 3 0 112.352 4.297 0.037 -0.060 -0.153 O4 C20 #8 O5 6 3 7 0 126.568 2.143 0.010 0.026 0.494 O5 C20 #8 O4 7 3 6 0 126.568 2.143 -0.008 -0.024 0.578 O4 C20 #8 C15 6 3 37 2 107.077 4.196 0.010 0.036 0.350 C15 C20 #8 O4 37 3 6 2 107.077 4.196 -0.002 -0.004 0.175 O5 C20 #8 C15 7 3 37 2 126.354 6.386 -0.008 -0.088 0.707 C15 C20 #8 O5 37 3 7 2 126.354 6.386 -0.002 0.000 0.007 O3 C1 #11 C2 6 37 37 0 115.802 -0.693 -0.002 0.002 0.830 C2 C1 #11 O3 37 37 6 0 115.802 -0.693 0.024 -0.014 0.339 O3 C1 #11 C6 6 37 37 0 123.160 6.665 -0.002 -0.021 0.830 C6 C1 #11 O3 37 37 6 0 123.160 6.665 0.026 0.147 0.339 C2 C1 #11 C6 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411 C6 C1 #11 C2 37 37 37 0 121.037 1.060 0.026 -0.028 -0.411 C1 C2 #13 H3 37 37 5 0 119.375 -1.196 0.024 -0.018 0.250 H3 C2 #13 C1 5 37 37 0 119.375 -1.196 0.001 -0.001 0.279 C1 C2 #13 C3 37 37 37 0 119.417 -0.560 0.024 0.014 -0.411 C3 C2 #13 C1 37 37 37 0 119.417 -0.560 0.015 0.009 -0.411 H3 C2 #13 C3 5 37 37 0 121.207 0.636 0.001 0.001 0.279 C3 C2 #13 H3 37 37 5 0 121.207 0.636 0.015 0.006 0.250 O1 C3 #15 C2 6 37 37 0 121.510 5.015 -0.013 -0.135 0.830 C2 C3 #15 O1 37 37 6 0 121.510 5.015 0.015 0.066 0.339 O1 C3 #15 C4 6 37 37 0 117.765 1.270 -0.013 -0.034 0.830 C4 C3 #15 O1 37 37 6 0 117.765 1.270 0.014 0.016 0.339 C2 C3 #15 C4 37 37 37 0 120.725 0.748 0.015 -0.012 -0.411 C4 C3 #15 C2 37 37 37 0 120.725 0.748 0.014 -0.011 -0.411 C3 C4 #17 H4 37 37 5 0 120.009 -0.562 0.014 -0.005 0.250 H4 C4 #17 C3 5 37 37 0 120.009 -0.562 0.003 -0.001 0.279 C3 C4 #17 C5 37 37 37 0 119.758 -0.219 0.014 0.003 -0.411 C5 C4 #17 C3 37 37 37 0 119.758 -0.219 0.022 0.005 -0.411 H4 C4 #17 C5 5 37 37 0 120.233 -0.338 0.003 -0.001 0.279 C5 C4 #17 H4 37 37 5 0 120.233 -0.338 0.022 -0.005 0.250 C4 C5 #19 H5 37 37 5 0 118.567 -2.004 0.022 -0.028 0.250 H5 C5 #19 C4 5 37 37 0 118.567 -2.004 0.004 -0.006 0.279 C4 C5 #19 C6 37 37 37 0 120.618 0.641 0.022 -0.015 -0.411 C6 C5 #19 C4 37 37 37 0 120.618 0.641 0.033 -0.022 -0.411 H5 C5 #19 C6 5 37 37 0 120.815 0.244 0.004 0.001 0.279 C6 C5 #19 H5 37 37 5 0 120.815 0.244 0.033 0.005 0.250 C1 C6 #21 C5 37 37 37 0 118.441 -1.536 0.026 0.041 -0.411 C5 C6 #21 C1 37 37 37 0 118.441 -1.536 0.033 0.053 -0.411 C1 C6 #21 C7 37 37 1 0 119.063 -1.356 0.026 -0.027 0.311 C7 C6 #21 C1 1 37 37 0 119.063 -1.356 0.031 -0.050 0.485 C5 C6 #21 C7 37 37 1 0 122.452 2.033 0.033 0.053 0.311 C7 C6 #21 C5 1 37 37 0 122.452 2.033 0.031 0.076 0.485 O4 C7 #23 C6 6 1 37 0 108.642 0.664 0.037 0.019 0.310 C6 C7 #23 O4 37 1 6 0 108.642 0.664 0.031 0.008 0.160 O4 C7 #23 C8 6 1 37 0 108.500 0.522 0.037 0.015 0.310 C8 C7 #23 O4 37 1 6 0 108.500 0.522 0.031 0.007 0.160 O4 C7 #23 C14 6 1 37 0 102.533 -5.445 0.037 -0.155 0.310 C14 C7 #23 O4 37 1 6 0 102.533 -5.445 0.011 -0.025 0.160 C6 C7 #23 C8 37 1 37 0 111.984 0.669 0.031 0.015 0.300 C8 C7 #23 C6 37 1 37 0 111.984 0.669 0.031 0.016 0.300 C6 C7 #23 C14 37 1 37 0 112.330 1.015 0.031 0.023 0.300 C14 C7 #23 C6 37 1 37 0 112.330 1.015 0.011 0.009 0.300 C8 C7 #23 C14 37 1 37 0 112.301 0.986 0.031 0.023 0.300 C14 C7 #23 C8 37 1 37 0 112.301 0.986 0.011 0.008 0.300 C7 C8 #25 C9 1 37 37 0 122.460 2.041 0.031 0.077 0.485 C9 C8 #25 C7 37 37 1 0 122.460 2.041 0.034 0.055 0.311 C7 C8 #25 C13 1 37 37 0 119.017 -1.402 0.031 -0.053 0.485 C13 C8 #25 C7 37 37 1 0 119.017 -1.402 0.025 -0.028 0.311 C9 C8 #25 C13 37 37 37 0 118.482 -1.495 0.034 0.053 -0.411 C13 C8 #25 C9 37 37 37 0 118.482 -1.495 0.025 0.039 -0.411 H6 C9 #27 C8 5 37 37 0 120.567 -0.004 0.004 0.000 0.279 C8 C9 #27 H6 37 37 5 0 120.567 -0.004 0.034 0.000 0.250 H6 C9 #27 C10 5 37 37 0 118.636 -1.935 0.004 -0.006 0.279 C10 C9 #27 H6 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250 C8 C9 #27 C10 37 37 37 0 120.797 0.820 0.034 -0.029 -0.411 C10 C9 #27 C8 37 37 37 0 120.797 0.820 0.023 -0.020 -0.411 H7 C10 #29 C9 5 37 37 0 119.268 -1.303 0.002 -0.002 0.279 C9 C10 #29 H7 37 37 5 0 119.268 -1.303 0.023 -0.019 0.250 H7 C10 #29 C11 5 37 37 0 121.300 0.729 0.002 0.001 0.279 C11 C10 #29 H7 37 37 5 0 121.300 0.729 0.016 0.007 0.250 C9 C10 #29 C11 37 37 37 0 119.432 -0.545 0.023 0.013 -0.411 C11 C10 #29 C9 37 37 37 0 119.432 -0.545 0.016 0.009 -0.411 O2 C11 #31 C10 6 37 37 0 121.418 4.923 -0.013 -0.132 0.830 C10 C11 #31 O2 37 37 6 0 121.418 4.923 0.016 0.065 0.339 O2 C11 #31 C12 6 37 37 0 117.816 1.321 -0.013 -0.035 0.830 C12 C11 #31 O2 37 37 6 0 117.816 1.321 0.015 0.016 0.339 C10 C11 #31 C12 37 37 37 0 120.766 0.789 0.016 -0.013 -0.411 C12 C11 #31 C10 37 37 37 0 120.766 0.789 0.015 -0.012 -0.411 H8 C12 #33 C11 5 37 37 0 119.933 -0.638 0.002 -0.001 0.279 C11 C12 #33 H8 37 37 5 0 119.933 -0.638 0.015 -0.006 0.250 H8 C12 #33 C13 5 37 37 0 120.357 -0.214 0.002 0.000 0.279 C13 C12 #33 H8 37 37 5 0 120.357 -0.214 0.022 -0.003 0.250 C11 C12 #33 C13 37 37 37 0 119.707 -0.270 0.015 0.004 -0.411 C13 C12 #33 C11 37 37 37 0 119.707 -0.270 0.022 0.006 -0.411 O3 C13 #34 C8 6 37 37 0 123.226 6.731 -0.002 -0.029 0.830 C8 C13 #34 O3 37 37 6 0 123.226 6.731 0.025 0.145 0.339 O3 C13 #34 C12 6 37 37 0 115.963 -0.532 -0.002 0.002 0.830 C12 C13 #34 O3 37 37 6 0 115.963 -0.532 0.022 -0.010 0.339 C8 C13 #34 C12 37 37 37 0 120.810 0.833 0.025 -0.022 -0.411 C12 C13 #34 C8 37 37 37 0 120.810 0.833 0.022 -0.019 -0.411 C19 C14 #35 C7 37 37 1 0 130.740 10.321 0.014 0.115 0.311 C7 C14 #35 C19 1 37 37 0 130.740 10.321 0.011 0.144 0.485 C19 C14 #35 C15 37 37 37 0 120.133 0.156 0.014 -0.002 -0.411 C15 C14 #35 C19 37 37 37 0 120.133 0.156 0.006 -0.001 -0.411 C7 C14 #35 C15 1 37 37 0 109.126 -11.293 0.011 -0.157 0.485 C15 C14 #35 C7 37 37 1 0 109.126 -11.293 0.006 -0.055 0.311 C20 C15 #36 C14 3 37 37 1 108.911 -5.564 -0.002 0.005 0.179 C14 C15 #36 C20 37 37 3 1 108.911 -5.564 0.006 -0.019 0.217 C20 C15 #36 C16 3 37 37 1 128.309 13.834 -0.002 -0.013 0.179 C16 C15 #36 C20 37 37 3 1 128.309 13.834 0.010 0.077 0.217 C14 C15 #36 C16 37 37 37 0 122.781 2.804 0.006 -0.018 -0.411 C16 C15 #36 C14 37 37 37 0 122.781 2.804 0.010 -0.029 -0.411 C17 C16 #37 H9 37 37 5 0 121.427 0.856 0.021 0.011 0.250 H9 C16 #37 C17 5 37 37 0 121.427 0.856 0.002 0.001 0.279 C17 C16 #37 C15 37 37 37 0 117.537 -2.440 0.021 0.053 -0.411 C15 C16 #37 C17 37 37 37 0 117.537 -2.440 0.010 0.026 -0.411 H9 C16 #37 C15 5 37 37 0 121.037 0.466 0.002 0.001 0.279 C15 C16 #37 H9 37 37 5 0 121.037 0.466 0.010 0.003 0.250 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0730 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C18 C17 H10 C16 #37 37 37 5 37 0.000 0.000 0.015 C18 C17 C16 H10 #28 37 37 37 5 0.000 0.000 0.015 H10 C17 C16 C18 #4 5 37 37 37 0.000 0.000 0.015 C17 C18 C19 H11 #30 37 37 37 5 0.000 0.000 0.015 C17 C18 H11 C19 #6 37 37 5 37 0.000 0.000 0.015 C19 C18 H11 C17 #2 37 37 5 37 0.000 0.000 0.015 C18 C19 H12 C14 #35 37 37 5 37 0.000 0.000 0.015 C18 C19 C14 H12 #32 37 37 37 5 0.000 0.000 0.015 H12 C19 C14 C18 #4 5 37 37 37 0.000 0.000 0.015 O4 C20 O5 C15 #36 6 3 7 37 -0.267 0.000 0.127 O4 C20 C15 O5 #9 6 3 37 7 0.225 0.000 0.127 O5 C20 C15 O4 #7 7 3 37 6 -0.266 0.000 0.127 O3 C1 C2 C6 #21 6 37 37 37 0.343 0.000 0.048 O3 C1 C6 C2 #13 6 37 37 37 -0.369 0.000 0.048 C2 C1 C6 O3 #5 37 37 37 6 0.361 0.000 0.048 C1 C2 H3 C3 #15 37 37 5 37 -0.358 0.000 0.015 C1 C2 C3 H3 #14 37 37 37 5 0.358 0.000 0.015 H3 C2 C3 C1 #11 5 37 37 37 -0.364 0.000 0.015 O1 C3 C2 C4 #17 6 37 37 37 0.000 0.000 0.048 O1 C3 C4 C2 #13 6 37 37 37 0.000 0.000 0.048 C2 C3 C4 O1 #1 37 37 37 6 0.000 0.000 0.048 C3 C4 H4 C5 #19 37 37 5 37 0.085 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 -0.085 0.000 0.015 H4 C4 C5 C3 #15 5 37 37 37 0.085 0.000 0.015 C4 C5 H5 C6 #21 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015 H5 C5 C6 C4 #17 5 37 37 37 0.000 0.000 0.015 C1 C6 C5 C7 #23 37 37 37 1 2.049 0.004 0.040 C1 C6 C7 C5 #19 37 37 1 37 -2.061 0.004 0.040 C5 C6 C7 C1 #11 37 37 1 37 2.135 0.004 0.040 C7 C8 C9 C13 #34 1 37 37 37 2.085 0.004 0.040 C7 C8 C13 C9 #27 1 37 37 37 -2.012 0.004 0.040 C9 C8 C13 C7 #23 37 37 37 1 2.002 0.004 0.040 H6 C9 C8 C10 #29 5 37 37 37 0.000 0.000 0.015 H6 C9 C10 C8 #25 5 37 37 37 0.000 0.000 0.015 C8 C9 C10 H6 #20 37 37 37 5 0.000 0.000 0.015 H7 C10 C9 C11 #31 5 37 37 37 -0.186 0.000 0.015 H7 C10 C11 C9 #27 5 37 37 37 0.190 0.000 0.015 C9 C10 C11 H7 #22 37 37 37 5 -0.186 0.000 0.015 O2 C11 C10 C12 #33 6 37 37 37 0.060 0.000 0.048 O2 C11 C12 C10 #29 6 37 37 37 -0.058 0.000 0.048 C10 C11 C12 O2 #3 37 37 37 6 0.060 0.000 0.048 H8 C12 C11 C13 #34 5 37 37 37 0.502 0.000 0.015 H8 C12 C13 C11 #31 5 37 37 37 -0.504 0.000 0.015 C11 C12 C13 H8 #24 37 37 37 5 0.501 0.000 0.015 O3 C13 C8 C12 #33 6 37 37 37 0.292 0.000 0.048 O3 C13 C12 C8 #25 6 37 37 37 -0.272 0.000 0.048 C8 C13 C12 O3 #5 37 37 37 6 0.285 0.000 0.048 C19 C14 C7 C15 #36 37 37 1 37 0.000 0.000 0.040 C19 C14 C15 C7 #23 37 37 37 1 0.000 0.000 0.040 C7 C14 C15 C19 #6 1 37 37 37 0.000 0.000 0.040 C20 C15 C14 C16 #37 3 37 37 37 0.077 0.000 0.027 C20 C15 C16 C14 #35 3 37 37 37 -0.093 0.000 0.027 C14 C15 C16 C20 #8 37 37 37 3 0.087 0.000 0.027 C17 C16 H9 C15 #36 37 37 5 37 0.000 0.000 0.015 C17 C16 C15 H9 #26 37 37 37 5 0.000 0.000 0.015 H9 C16 C15 C17 #2 5 37 37 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0239 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #15 C2 #13 C1 6 37 37 37 0 -179.752 0.000 0.000 7.000 0.000 O1 C3 #15 C2 #13 H3 6 37 37 5 0 -0.170 0.000 0.000 7.000 0.000 O1 C3 #15 C4 #17 H4 6 37 37 5 0 0.113 0.000 0.000 7.000 0.000 O1 C3 #15 C4 #17 C5 6 37 37 37 0 -179.790 0.000 0.000 7.000 0.000 C17 C18 #4 C19 #6 H12 37 37 37 5 0 179.965 0.000 0.000 7.000 0.000 C17 C18 #4 C19 #6 C14 37 37 37 37 0 0.015 0.000 0.000 7.000 0.000 C17 C16 #37 C15 #36 C20 37 37 37 3 0 179.903 0.000 0.000 7.000 0.000 C17 C16 #37 C15 #36 C14 37 37 37 37 0 0.014 0.000 0.000 7.000 0.000 O2 C11 #31 C10 #29 H7 6 37 37 5 0 -0.063 0.000 0.000 7.000 0.000 O2 C11 #31 C10 #29 C9 6 37 37 37 0 179.719 0.000 0.000 7.000 0.000 O2 C11 #31 C12 #33 H8 6 37 37 5 0 0.242 0.000 0.000 7.000 0.000 O2 C11 #31 C12 #33 C13 6 37 37 37 0 179.664 0.000 0.000 7.000 0.000 C18 C17 #2 C16 #37 H9 37 37 37 5 0 -179.977 0.000 0.000 7.000 0.000 C18 C17 #2 C16 #37 C15 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000 C18 C19 #6 C14 #35 C7 37 37 37 1 0 179.970 0.000 0.000 7.000 0.000 C18 C19 #6 C14 #35 C15 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000 O3 C1 #11 C2 #13 H3 6 37 37 5 0 0.107 0.000 0.000 7.000 0.000 O3 C1 #11 C2 #13 C3 6 37 37 37 0 179.697 0.000 0.000 7.000 0.000 O3 C1 #11 C6 #21 C5 6 37 37 37 0 -179.713 0.000 0.000 7.000 0.000 O3 C1 #11 C6 #21 C7 6 37 37 1 0 2.631 0.015 0.000 7.000 0.000 O3 C13 #34 C8 #25 C7 6 37 37 1 0 -2.838 0.017 0.000 7.000 0.000 O3 C13 #34 C8 #25 C9 6 37 37 37 0 179.452 0.001 0.000 7.000 0.000 O3 C13 #34 C12 #33 H8 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000 O3 C13 #34 C12 #33 C11 6 37 37 37 0 -179.416 0.001 0.000 7.000 0.000 C19 C18 #4 C17 #2 H10 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000 C19 C18 #4 C17 #2 C16 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C19 C14 #35 C7 #23 O4 37 37 1 6 0 179.980 0.000 0.000 0.000 0.150 C19 C14 #35 C7 #23 C6 37 37 1 37 0 -63.577 0.002 0.000 0.000 0.200 C19 C14 #35 C7 #23 C8 37 37 1 37 0 63.715 0.002 0.000 0.000 0.200 C19 C14 #35 C15 #36 C20 37 37 37 3 0 -179.904 0.000 0.000 7.000 0.000 C19 C14 #35 C15 #36 C16 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 O4 C20 #8 C15 #36 C14 6 3 37 37 1 -0.142 0.000 0.000 1.743 0.000 O4 C20 #8 C15 #36 C16 6 3 37 37 1 179.957 0.000 0.000 1.743 0.000 O4 C7 #23 C6 #21 C1 6 1 37 37 0 -139.976 0.113 0.000 0.000 0.150 O4 C7 #23 C6 #21 C5 6 1 37 37 0 42.466 0.029 0.000 0.000 0.150 O4 C7 #23 C8 #25 C9 6 1 37 37 0 -42.229 0.030 0.000 0.000 0.150 O4 C7 #23 C8 #25 C13 6 1 37 37 0 140.156 0.112 0.000 0.000 0.150 O4 C7 #23 C14 #35 C15 6 1 37 37 5 -0.031 0.000 0.000 0.000 0.000 C20 O4 #7 C7 #23 C6 3 6 1 37 0 -119.123 0.200 0.000 0.000 0.200 C20 O4 #7 C7 #23 C8 3 6 1 37 0 118.906 0.200 0.000 0.000 0.200 C20 O4 #7 C7 #23 C14 3 6 1 37 5 -0.061 0.400 0.000 -0.200 0.400 C20 C15 #36 C14 #35 C7 3 37 37 1 5 0.106 0.000 0.000 6.000 0.000 C20 C15 #36 C16 #37 H9 3 37 37 5 0 -0.136 0.000 0.000 7.000 0.000 O5 C20 #8 O4 #7 C7 7 3 6 1 0 -179.596 0.000 0.682 7.184 -0.935 O5 C20 #8 C15 #36 C14 7 3 37 37 1 179.579 0.000 0.000 2.256 0.000 O5 C20 #8 C15 #36 C16 7 3 37 37 1 -0.322 0.000 0.000 2.256 0.000 H1 O1 #1 C3 #15 C2 29 6 37 37 0 1.892 0.003 0.000 2.801 0.000 H1 O1 #1 C3 #15 C4 29 6 37 37 0 -178.073 0.003 0.000 2.801 0.000 C1 O3 #5 C13 #34 C8 37 6 37 37 0 -16.451 0.257 0.000 3.200 0.000 C1 O3 #5 C13 #34 C12 37 6 37 37 0 163.874 0.247 0.000 3.200 0.000 C1 C2 #13 C3 #15 C4 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000 C1 C6 #21 C5 #19 C4 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000 C1 C6 #21 C5 #19 H5 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000 C1 C6 #21 C7 #23 C8 37 37 1 37 0 -20.153 0.149 0.000 0.000 0.200 C1 C6 #21 C7 #23 C14 37 37 1 37 0 107.308 0.179 0.000 0.000 0.200 H2 O2 #3 C11 #31 C10 29 6 37 37 0 1.796 0.003 0.000 2.801 0.000 H2 O2 #3 C11 #31 C12 29 6 37 37 0 -178.136 0.003 0.000 2.801 0.000 C2 C1 #11 O3 #5 C13 37 37 6 37 0 -163.853 0.247 0.000 3.200 0.000 C2 C1 #11 C6 #21 C5 37 37 37 37 0 0.718 0.001 0.000 7.000 0.000 C2 C1 #11 C6 #21 C7 37 37 37 1 0 -176.938 0.020 0.000 7.000 0.000 C2 C3 #15 C4 #17 H4 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000 C2 C3 #15 C4 #17 C5 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000 H3 C2 #13 C1 #11 C6 5 37 37 37 0 179.707 0.000 0.000 7.000 0.000 H3 C2 #13 C3 #15 C4 5 37 37 37 0 179.795 0.000 0.000 7.000 0.000 C3 C2 #13 C1 #11 C6 37 37 37 37 0 -0.704 0.001 0.000 7.000 0.000 C3 C4 #17 C5 #19 H5 37 37 37 5 0 179.717 0.000 0.000 7.000 0.000 C3 C4 #17 C5 #19 C6 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000 H4 C4 #17 C5 #19 H5 5 37 37 5 0 -0.185 0.000 0.000 7.000 0.000 H4 C4 #17 C5 #19 C6 5 37 37 37 0 179.876 0.000 0.000 7.000 0.000 C4 C5 #19 C6 #21 C7 37 37 37 1 0 177.319 0.015 0.000 7.000 0.000 H5 C5 #19 C6 #21 C7 5 37 37 1 0 -2.619 0.015 0.000 7.000 0.000 C5 C6 #21 C7 #23 C8 37 37 1 37 0 162.290 0.040 0.000 0.000 0.200 C5 C6 #21 C7 #23 C14 37 37 1 37 0 -70.249 0.014 0.000 0.000 0.200 H6 C9 #27 C8 #25 C7 5 37 37 1 0 2.625 0.015 0.000 7.000 0.000 H6 C9 #27 C8 #25 C13 5 37 37 37 0 -179.748 0.000 0.000 7.000 0.000 H6 C9 #27 C10 #29 H7 5 37 37 5 0 0.148 0.000 0.000 7.000 0.000 H6 C9 #27 C10 #29 C11 5 37 37 37 0 -179.639 0.000 0.000 7.000 0.000 C6 C1 #11 O3 #5 C13 37 37 6 37 0 16.557 0.260 0.000 3.200 0.000 C6 C7 #23 C8 #25 C9 37 1 37 37 0 -162.135 0.041 0.000 0.000 0.200 C6 C7 #23 C8 #25 C13 37 1 37 37 0 20.250 0.149 0.000 0.000 0.200 C6 C7 #23 C14 #35 C15 37 1 37 37 0 116.412 0.198 0.000 0.000 0.200 H7 C10 #29 C9 #27 C8 5 37 37 37 0 -179.861 0.000 0.000 7.000 0.000 H7 C10 #29 C11 #31 C12 5 37 37 37 0 179.867 0.000 0.000 7.000 0.000 C7 O4 #7 C20 #8 C15 1 6 3 37 2 0.125 0.000 0.000 5.500 0.000 C7 C8 #25 C9 #27 C10 1 37 37 37 0 -177.366 0.015 0.000 7.000 0.000 C7 C8 #25 C13 #34 C12 1 37 37 37 0 176.822 0.022 0.000 7.000 0.000 C7 C14 #35 C19 #6 H12 1 37 37 5 0 0.021 0.000 0.000 7.000 0.000 C7 C14 #35 C15 #36 C16 1 37 37 37 0 -179.987 0.000 0.000 7.000 0.000 H8 C12 #33 C11 #31 C10 5 37 37 37 0 -179.690 0.000 0.000 7.000 0.000 H8 C12 #33 C13 #34 C8 5 37 37 37 0 -179.680 0.000 0.000 7.000 0.000 C8 C7 #23 C14 #35 C15 37 1 37 37 0 -116.296 0.198 0.000 0.000 0.200 C8 C9 #27 C10 #29 C11 37 37 37 37 0 0.352 0.000 0.000 7.000 0.000 C8 C13 #34 C12 #33 C11 37 37 37 37 0 0.900 0.002 0.000 7.000 0.000 H9 C16 #37 C17 #2 H10 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000 H9 C16 #37 C15 #36 C14 5 37 37 37 0 179.975 0.000 0.000 7.000 0.000 C9 C8 #25 C7 #23 C14 37 37 1 37 0 70.388 0.014 0.000 0.000 0.200 C9 C8 #25 C13 #34 C12 37 37 37 37 0 -0.889 0.002 0.000 7.000 0.000 C9 C10 #29 C11 #31 C12 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000 H10 C17 #2 C18 #4 H11 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H10 C17 #2 C16 #37 C15 5 37 37 37 0 179.941 0.000 0.000 7.000 0.000 C10 C9 #27 C8 #25 C13 37 37 37 37 0 0.261 0.000 0.000 7.000 0.000 C10 C11 #31 C12 #33 C13 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 H11 C18 #4 C17 #2 C16 5 37 37 37 0 179.958 0.000 0.000 7.000 0.000 H11 C18 #4 C19 #6 H12 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 H11 C18 #4 C19 #6 C14 5 37 37 37 0 -179.940 0.000 0.000 7.000 0.000 H12 C19 #6 C14 #35 C15 5 37 37 37 0 -179.968 0.000 0.000 7.000 0.000 C13 C8 #25 C7 #23 C14 37 37 1 37 0 -107.227 0.178 0.000 0.000 0.200 TOTAL TORSION STRAIN ENERGY = 3.4157 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.773 51.763 105.625 -53.862 -28.003 0.012 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C19 #6 O3 #5 4.015 -0.062 0.048 -0.110 2.022 3.936 0.063 O4 #7 O3 #5 4.123 -0.047 0.011 -0.058 5.647 3.558 0.076 O4 #7 C19 #6 3.675 -0.047 0.149 -0.196 4.313 3.936 0.063 C20 #8 C17 #2 3.775 -0.042 0.186 -0.228 -6.191 4.095 0.067 C20 #8 C18 #4 4.185 -0.065 0.051 -0.116 -7.454 4.095 0.067 C20 #8 C19 #6 3.624 0.008 0.304 -0.297 -6.444 4.095 0.067 O5 #9 C17 #2 4.406 -0.043 0.013 -0.056 6.372 3.916 0.061 C1 #11 O1 #1 3.666 -0.046 0.153 -0.199 -2.944 3.936 0.063 C1 #11 C19 #6 3.855 -0.040 0.195 -0.235 -1.052 4.193 0.068 C1 #11 O4 #7 3.614 -0.036 0.182 -0.219 -2.411 3.936 0.063 C1 #11 C20 #8 4.691 -0.043 0.011 -0.055 3.662 4.095 0.067 C2 #13 H1 #10 2.417 0.942 1.513 -0.571 -6.813 3.403 0.031 H3 #14 O1 #1 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035 H3 #14 O3 #5 2.545 0.416 0.815 -0.399 -2.375 3.325 0.035 H3 #14 H1 #10 2.268 0.095 0.259 -0.163 9.671 2.792 0.021 C3 #15 O3 #5 3.628 -0.039 0.174 -0.213 -0.922 3.936 0.063 H4 #16 O1 #1 2.581 0.340 0.705 -0.365 -7.562 3.325 0.035 H4 #16 C1 #11 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025 H4 #16 C2 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 C4 #17 O3 #5 4.158 -0.057 0.031 -0.088 1.953 3.936 0.063 C4 #17 O4 #7 4.249 -0.053 0.023 -0.076 4.982 3.936 0.063 C4 #17 H1 #10 3.164 -0.022 0.078 -0.101 -5.231 3.403 0.031 C4 #17 C1 #11 2.785 4.091 5.983 -1.892 -1.087 4.193 0.068 C4 #17 H3 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #18 O4 #7 2.673 0.192 0.483 -0.291 -7.865 3.325 0.035 H5 #18 C20 #8 3.014 0.080 0.265 -0.185 10.304 3.633 0.027 H5 #18 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025 H5 #18 C2 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #18 C3 #15 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025 H5 #18 H4 #16 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 C5 #19 O1 #1 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063 C5 #19 O3 #5 3.697 -0.051 0.138 -0.189 1.645 3.936 0.063 C5 #19 C19 #6 3.977 -0.059 0.132 -0.192 1.855 4.193 0.068 C5 #19 O4 #7 2.896 1.247 2.160 -0.913 5.453 3.936 0.063 C5 #19 C20 #8 3.587 0.027 0.344 -0.317 -8.679 4.095 0.067 C5 #19 O5 #9 4.452 -0.041 0.011 -0.052 6.307 3.916 0.061 C5 #19 C2 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 C5 #19 H3 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #20 O4 #7 2.664 0.204 0.501 -0.297 -7.891 3.325 0.035 H6 #20 C20 #8 3.002 0.088 0.278 -0.190 10.344 3.633 0.027 C6 #21 O1 #1 4.165 -0.056 0.030 -0.087 6.020 3.936 0.063 C6 #21 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068 C6 #21 C19 #6 3.262 0.633 1.324 -0.691 1.619 4.193 0.068 C6 #21 C20 #8 3.386 0.210 0.670 -0.460 -6.592 4.095 0.067 C6 #21 O5 #9 4.463 -0.041 0.011 -0.052 6.019 3.916 0.061 C6 #21 H3 #14 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 C6 #21 C3 #15 2.802 3.860 5.682 -1.821 -1.034 4.193 0.068 C6 #21 H4 #16 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025 H7 #22 O2 #3 2.675 0.190 0.480 -0.290 -7.301 3.325 0.035 H7 #22 H2 #12 2.267 0.096 0.260 -0.164 9.675 2.792 0.021 H7 #22 H6 #20 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 C7 #23 C17 #2 4.253 -0.062 0.038 -0.100 -8.224 4.075 0.067 C7 #23 C18 #4 3.844 -0.056 0.139 -0.195 -6.816 4.075 0.067 C7 #23 O3 #5 2.894 0.771 1.526 -0.755 -9.917 3.771 0.068 C7 #23 O5 #9 3.516 -0.053 0.148 -0.202 -28.286 3.747 0.067 C7 #23 C2 #13 3.811 -0.051 0.154 -0.206 -6.874 4.075 0.067 C7 #23 C3 #15 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067 C7 #23 C4 #17 3.841 -0.055 0.140 -0.196 -6.822 4.075 0.067 C7 #23 H5 #18 2.800 0.261 0.546 -0.286 9.312 3.599 0.028 C7 #23 H6 #20 2.798 0.264 0.552 -0.287 9.321 3.599 0.028 H8 #24 O2 #3 2.580 0.341 0.707 -0.365 -7.564 3.325 0.035 H8 #24 O3 #5 2.564 0.374 0.755 -0.380 -2.358 3.325 0.035 H8 #24 C1 #11 3.909 -0.024 0.017 -0.040 1.038 3.793 0.025 C8 #25 O2 #3 4.164 -0.056 0.030 -0.087 6.022 3.936 0.063 C8 #25 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068 C8 #25 C19 #6 3.263 0.630 1.320 -0.690 1.618 4.193 0.068 C8 #25 C20 #8 3.383 0.214 0.677 -0.463 -6.598 4.095 0.067 C8 #25 O5 #9 4.455 -0.041 0.011 -0.052 6.029 3.916 0.061 C8 #25 C1 #11 2.808 3.778 5.574 -1.796 -1.032 4.193 0.068 C8 #25 C2 #13 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068 C8 #25 C5 #19 3.826 -0.033 0.214 -0.247 1.383 4.193 0.068 C8 #25 H7 #22 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 C8 #25 H8 #24 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025 H9 #26 C18 #4 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H9 #26 C19 #6 3.912 -0.024 0.016 -0.040 -1.886 3.793 0.025 H9 #26 C20 #8 2.854 0.221 0.484 -0.263 8.155 3.633 0.027 H9 #26 O5 #9 2.878 0.013 0.182 -0.169 -9.696 3.280 0.036 C9 #27 O2 #3 3.665 -0.046 0.154 -0.200 5.355 3.936 0.063 C9 #27 O3 #5 3.698 -0.051 0.138 -0.188 1.645 3.936 0.063 C9 #27 C19 #6 3.981 -0.060 0.131 -0.190 1.854 4.193 0.068 C9 #27 O4 #7 2.892 1.265 2.184 -0.920 5.460 3.936 0.063 C9 #27 C20 #8 3.581 0.030 0.351 -0.320 -8.694 4.095 0.067 C9 #27 O5 #9 4.437 -0.042 0.012 -0.054 6.328 3.916 0.061 C9 #27 C1 #11 4.205 -0.068 0.065 -0.133 -0.966 4.193 0.068 C9 #27 C6 #21 3.826 -0.033 0.213 -0.246 1.383 4.193 0.068 C9 #27 H8 #24 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #28 C19 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H10 #28 H9 #26 2.504 0.043 0.174 -0.131 2.194 2.970 0.022 C10 #29 O3 #5 4.163 -0.056 0.030 -0.087 1.951 3.936 0.063 C10 #29 O4 #7 4.247 -0.053 0.023 -0.076 4.984 3.936 0.063 C10 #29 H2 #12 2.415 0.951 1.525 -0.574 -6.819 3.403 0.031 C10 #29 C7 #23 3.845 -0.056 0.139 -0.195 -6.815 4.075 0.067 C10 #29 H8 #24 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #30 H10 #28 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 C11 #31 O3 #5 3.629 -0.039 0.173 -0.213 -0.921 3.936 0.063 C11 #31 C1 #11 4.749 -0.047 0.013 -0.060 0.471 4.193 0.068 C11 #31 H6 #20 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025 C11 #31 C7 #23 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067 C11 #31 C8 #25 2.801 3.874 5.700 -1.826 -1.034 4.193 0.068 H12 #32 C17 #2 3.423 -0.008 0.088 -0.096 -1.614 3.793 0.025 H12 #32 O3 #5 3.412 -0.034 0.025 -0.060 -2.374 3.325 0.035 H12 #32 C1 #11 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025 H12 #32 C6 #21 3.271 0.023 0.152 -0.129 -2.153 3.793 0.025 H12 #32 C7 #23 2.936 0.117 0.327 -0.211 8.890 3.599 0.028 H12 #32 C8 #25 3.272 0.023 0.151 -0.128 -2.151 3.793 0.025 H12 #32 H11 #30 2.488 0.050 0.187 -0.136 2.208 2.970 0.022 C12 #33 C1 #11 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068 C12 #33 H2 #12 3.164 -0.022 0.078 -0.101 -5.230 3.403 0.031 C12 #33 C2 #13 4.645 -0.051 0.018 -0.069 1.591 4.193 0.068 C12 #33 H6 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 C12 #33 C6 #21 4.194 -0.068 0.068 -0.135 1.684 4.193 0.068 C12 #33 H7 #22 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 C12 #33 C7 #23 3.808 -0.051 0.156 -0.207 -6.880 4.075 0.067 C12 #33 C9 #27 2.786 4.076 5.963 -1.887 1.976 4.193 0.068 C13 #34 O2 #3 3.637 -0.041 0.169 -0.210 -2.968 3.936 0.063 C13 #34 C19 #6 3.854 -0.040 0.195 -0.235 -1.053 4.193 0.068 C13 #34 O4 #7 3.613 -0.036 0.183 -0.219 -2.412 3.936 0.063 C13 #34 C20 #8 4.689 -0.044 0.011 -0.055 3.664 4.095 0.067 C13 #34 C2 #13 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068 C13 #34 H3 #14 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025 C13 #34 C3 #15 4.748 -0.047 0.013 -0.060 0.471 4.193 0.068 C13 #34 C5 #19 4.204 -0.068 0.066 -0.133 -0.966 4.193 0.068 C13 #34 H6 #20 3.407 -0.005 0.093 -0.099 0.891 3.793 0.025 C13 #34 C6 #21 2.808 3.785 5.583 -1.798 -1.032 4.193 0.068 C13 #34 H7 #22 3.877 -0.024 0.019 -0.043 1.046 3.793 0.025 C13 #34 C10 #29 2.791 4.008 5.875 -1.867 -1.085 4.193 0.068 C13 #34 H12 #32 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025 C14 #35 C17 #2 2.777 4.204 6.130 -1.926 1.896 4.193 0.068 C14 #35 O3 #5 3.813 -0.060 0.094 -0.154 2.035 3.936 0.063 C14 #35 O5 #9 3.477 0.002 0.266 -0.264 5.776 3.916 0.061 C14 #35 C1 #11 3.474 0.204 0.664 -0.460 -0.837 4.193 0.068 C14 #35 C2 #13 4.662 -0.051 0.017 -0.068 1.517 4.193 0.068 C14 #35 C4 #17 4.466 -0.060 0.030 -0.090 1.583 4.193 0.068 C14 #35 H5 #18 3.194 0.050 0.200 -0.150 -2.203 3.793 0.025 C14 #35 C5 #19 3.207 0.808 1.578 -0.770 1.646 4.193 0.068 C14 #35 H6 #20 3.193 0.050 0.201 -0.150 -2.204 3.793 0.025 C14 #35 H9 #26 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025 C14 #35 C9 #27 3.209 0.801 1.568 -0.767 1.645 4.193 0.068 C14 #35 H10 #28 3.865 -0.024 0.019 -0.043 -1.826 3.793 0.025 C14 #35 C10 #29 4.470 -0.060 0.030 -0.089 1.581 4.193 0.068 C14 #35 H11 #30 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025 C14 #35 C12 #33 4.657 -0.051 0.017 -0.068 1.519 4.193 0.068 C14 #35 C13 #34 3.473 0.206 0.667 -0.461 -0.837 4.193 0.068 C15 #36 C18 #4 2.746 4.680 6.749 -2.069 -1.152 4.193 0.068 C15 #36 C1 #11 4.617 -0.053 0.019 -0.072 0.506 4.193 0.068 C15 #36 H5 #18 3.307 0.014 0.134 -0.120 1.279 3.793 0.025 C15 #36 C5 #19 3.741 -0.005 0.280 -0.285 -1.133 4.193 0.068 C15 #36 H6 #20 3.303 0.014 0.135 -0.121 1.280 3.793 0.025 C15 #36 C6 #21 3.417 0.288 0.800 -0.512 -0.889 4.193 0.068 C15 #36 C8 #25 3.416 0.289 0.802 -0.513 -0.889 4.193 0.068 C15 #36 C9 #27 3.741 -0.005 0.281 -0.285 -1.133 4.193 0.068 C15 #36 H10 #28 3.370 0.001 0.107 -0.106 0.942 3.793 0.025 C15 #36 H11 #30 3.835 -0.024 0.021 -0.046 1.105 3.793 0.025 C15 #36 H12 #32 3.391 -0.003 0.099 -0.102 0.936 3.793 0.025 C15 #36 C13 #34 4.615 -0.053 0.019 -0.072 0.506 4.193 0.068 C16 #37 C19 #6 2.827 3.542 5.265 -1.723 1.948 4.193 0.068 C16 #37 O4 #7 3.617 -0.037 0.181 -0.218 4.381 3.936 0.063 C16 #37 O5 #9 3.035 0.601 1.237 -0.636 6.903 3.916 0.061 C16 #37 C5 #19 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068 C16 #37 C6 #21 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068 C16 #37 C7 #23 3.676 -0.020 0.240 -0.260 -7.123 4.075 0.067 C16 #37 C8 #25 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068 C16 #37 C9 #27 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068 C16 #37 H11 #30 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 C16 #37 H12 #32 3.914 -0.024 0.016 -0.040 -1.885 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUGBEL RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2 C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1 C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7 H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5 H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5 H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5 H131 #29 5 H132 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC H131 #29 HC H132 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138 C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124 C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280 C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -6.31517 Bond Stretching 2.23390 Angle Bending 5.28144 Out-of-Plane Bending 0.01079 Stretch-Bend 0.26140 Bond Torsion Rotatable Bonds 2.40160 Ring Bonds -9.33005 Total Torsion -6.92845 Nonbonded vdW Repulsion 55.42788 vdW Attraction -30.36745 Net vdW 25.06043 Electrostatic -32.23469 RMS gradient = 2.59E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.134 9.505 C1 #1 N10 #10 2 10 0 1.367 1.362 0.005 0.010 6.329 C1 #1 O11 #11 2 6 0 1.375 1.373 0.002 0.001 5.520 C2 #2 C3 #3 2 2 1 1.469 1.430 0.039 0.533 5.310 C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657 C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.332 4.539 C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.239 9.505 C4 #4 C5 #5 1 1 0 1.532 1.508 0.024 0.165 4.258 C4 #4 H4 #17 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #4 H41 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.062 4.258 C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H51 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.127 4.258 C6 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #7 C8 #8 1 2 0 1.504 1.482 0.022 0.147 4.539 C7 #7 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 H71 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #8 C9 #9 2 3 1 1.496 1.468 0.028 0.248 4.565 C9 #9 N10 #10 3 10 0 1.369 1.369 0.000 0.000 5.829 C9 #9 O16 #16 3 7 0 1.225 1.222 0.003 0.009 12.950 N10 #10 H10 #25 10 28 0 1.011 1.015 -0.004 0.007 6.663 O11 #11 C12 #12 6 1 0 1.433 1.418 0.015 0.075 5.047 C12 #12 C13 #13 1 1 0 1.517 1.508 0.009 0.024 4.258 C12 #12 H12 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C12 #12 H121 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H131 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H132 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #14 N15 #15 4 42 0 1.161 1.160 0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 2.2339 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 10 0 120.818 120.828 -0.010 0.000 1.003 C2 C1 #1 O11 2 2 6 0 123.713 121.267 2.446 0.144 1.117 N10 C1 #1 O11 10 2 6 0 115.341 115.921 -0.580 0.010 1.311 C1 C2 #2 C3 2 2 2 1 118.986 121.550 -2.564 0.110 0.747 C1 C2 #2 C14 2 2 4 1 120.143 121.053 -0.910 0.016 0.902 C3 C2 #2 C14 2 2 4 2 120.870 119.794 1.076 0.022 0.889 C2 C3 #3 C4 2 2 1 1 118.695 116.929 1.766 0.046 0.684 C2 C3 #3 C8 2 2 2 1 120.195 121.550 -1.355 0.030 0.747 C4 C3 #3 C8 1 2 2 0 121.110 122.141 -1.031 0.016 0.672 C3 C4 #4 C5 2 1 1 0 113.787 109.445 4.342 0.295 0.736 C3 C4 #4 H4 2 1 5 0 108.560 110.292 -1.732 0.042 0.632 C3 C4 #4 H41 2 1 5 0 110.598 110.292 0.306 0.001 0.632 C5 C4 #4 H4 1 1 5 0 108.955 110.549 -1.594 0.036 0.636 C5 C4 #4 H41 1 1 5 0 107.409 110.549 -3.140 0.140 0.636 H4 C4 #4 H41 5 1 5 0 107.331 108.836 -1.505 0.026 0.516 C4 C5 #5 C6 1 1 1 0 111.221 109.608 1.613 0.048 0.851 C4 C5 #5 H5 1 1 5 0 109.584 110.549 -0.965 0.013 0.636 C4 C5 #5 H51 1 1 5 0 109.562 110.549 -0.987 0.014 0.636 C6 C5 #5 H5 1 1 5 0 110.109 110.549 -0.440 0.003 0.636 C6 C5 #5 H51 1 1 5 0 109.417 110.549 -1.132 0.018 0.636 H5 C5 #5 H51 5 1 5 0 106.845 108.836 -1.991 0.045 0.516 C5 C6 #6 C7 1 1 1 0 110.870 109.608 1.262 0.029 0.851 C5 C6 #6 H6 1 1 5 0 110.159 110.549 -0.390 0.002 0.636 C5 C6 #6 H61 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 C7 C6 #6 H6 1 1 5 0 109.671 110.549 -0.878 0.011 0.636 C7 C6 #6 H61 1 1 5 0 109.687 110.549 -0.862 0.010 0.636 H6 C6 #6 H61 5 1 5 0 106.906 108.836 -1.930 0.043 0.516 C6 C7 #7 C8 1 1 2 0 112.936 109.445 3.491 0.192 0.736 C6 C7 #7 H7 1 1 5 0 109.331 110.549 -1.218 0.021 0.636 C6 C7 #7 H71 1 1 5 0 108.225 110.549 -2.324 0.077 0.636 C8 C7 #7 H7 2 1 5 0 108.512 110.292 -1.780 0.044 0.632 C8 C7 #7 H71 2 1 5 0 110.505 110.292 0.213 0.001 0.632 H7 C7 #7 H71 5 1 5 0 107.168 108.836 -1.668 0.032 0.516 C3 C8 #8 C7 2 2 1 0 124.076 122.141 1.935 0.054 0.672 C3 C8 #8 C9 2 2 3 1 119.663 111.297 8.366 0.787 0.545 C7 C8 #8 C9 1 2 3 1 116.256 116.104 0.152 0.000 0.698 C8 C9 #9 N10 2 3 10 1 115.815 111.721 4.094 0.372 1.042 C8 C9 #9 O16 2 3 7 1 122.261 122.623 -0.362 0.003 0.936 N10 C9 #9 O16 10 3 7 0 121.923 127.152 -5.229 0.563 0.907 C1 N10 #10 C9 2 10 3 0 124.469 120.703 3.766 0.303 1.000 C1 N10 #10 H10 2 10 28 0 119.121 118.553 0.568 0.004 0.638 C9 N10 #10 H10 3 10 28 0 116.354 120.277 -3.923 0.199 0.575 C1 O11 #11 C12 2 6 1 0 111.492 103.614 7.878 1.243 0.967 O11 C12 #12 C13 6 1 1 0 108.056 108.133 -0.077 0.000 0.992 O11 C12 #12 H12 6 1 5 0 110.326 108.577 1.749 0.052 0.781 O11 C12 #12 H121 6 1 5 0 110.189 108.577 1.612 0.044 0.781 C13 C12 #12 H12 1 1 5 0 109.490 110.549 -1.059 0.016 0.636 C13 C12 #12 H121 1 1 5 0 109.519 110.549 -1.030 0.015 0.636 H12 C12 #12 H121 5 1 5 0 109.241 108.836 0.405 0.002 0.516 C12 C13 #13 H13 1 1 5 0 110.610 110.549 0.061 0.000 0.636 C12 C13 #13 H131 1 1 5 0 110.588 110.549 0.039 0.000 0.636 C12 C13 #13 H132 1 1 5 0 110.894 110.549 0.345 0.002 0.636 H13 C13 #13 H131 5 1 5 0 106.942 108.836 -1.894 0.041 0.516 H13 C13 #13 H132 5 1 5 0 108.855 108.836 0.019 0.000 0.516 H131 C13 #13 H132 5 1 5 0 108.844 108.836 0.008 0.000 0.516 C2 C14 #14 N15 2 4 42 1 178.407 180.000 -1.593 0.026 0.474 TOTAL ANGLE STRAIN ENERGY = 5.2814 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 10 0 120.818 -0.010 0.014 0.000 0.300 N10 C1 #1 C2 10 2 2 0 120.818 -0.010 0.005 0.000 0.300 C2 C1 #1 O11 2 2 6 0 123.713 2.446 0.014 0.010 0.118 O11 C1 #1 C2 6 2 2 0 123.713 2.446 0.002 0.006 0.576 N10 C1 #1 O11 10 2 6 0 115.341 -0.580 0.005 -0.002 0.300 O11 C1 #1 N10 6 2 10 0 115.341 -0.580 0.002 -0.001 0.300 C1 C2 #2 C3 2 2 2 1 118.986 -2.564 0.014 -0.020 0.219 C3 C2 #2 C1 2 2 2 1 118.986 -2.564 0.039 -0.062 0.250 C1 C2 #2 C14 2 2 4 2 120.143 -0.910 0.014 -0.010 0.300 C14 C2 #2 C1 4 2 2 2 120.143 -0.910 0.013 -0.009 0.300 C3 C2 #2 C14 2 2 4 3 120.870 1.076 0.039 0.031 0.300 C14 C2 #2 C3 4 2 2 3 120.870 1.076 0.013 0.010 0.300 C2 C3 #3 C4 2 2 1 2 118.695 1.766 0.039 0.046 0.269 C4 C3 #3 C2 1 2 2 2 118.695 1.766 0.033 0.032 0.222 C2 C3 #3 C8 2 2 2 1 120.195 -1.355 0.039 -0.033 0.250 C8 C3 #3 C2 2 2 2 1 120.195 -1.355 0.019 -0.014 0.219 C4 C3 #3 C8 1 2 2 0 121.110 -1.031 0.033 -0.017 0.203 C8 C3 #3 C4 2 2 1 0 121.110 -1.031 0.019 -0.010 0.207 C3 C4 #4 C5 2 1 1 0 113.787 4.342 0.033 0.071 0.197 C5 C4 #4 C3 1 1 2 0 113.787 4.342 0.024 0.035 0.136 C3 C4 #4 H4 2 1 5 0 108.560 -1.732 0.033 -0.034 0.234 H4 C4 #4 C3 5 1 2 0 108.560 -1.732 0.005 -0.002 0.088 C3 C4 #4 H41 2 1 5 0 110.598 0.306 0.033 0.006 0.234 H41 C4 #4 C3 5 1 2 0 110.598 0.306 0.004 0.000 0.088 C5 C4 #4 H4 1 1 5 0 108.955 -1.594 0.024 -0.022 0.227 H4 C4 #4 C5 5 1 1 0 108.955 -1.594 0.005 -0.001 0.070 C5 C4 #4 H41 1 1 5 0 107.409 -3.140 0.024 -0.043 0.227 H41 C4 #4 C5 5 1 1 0 107.409 -3.140 0.004 -0.002 0.070 H4 C4 #4 H41 5 1 5 0 107.331 -1.505 0.005 -0.002 0.115 H41 C4 #4 H4 5 1 5 0 107.331 -1.505 0.004 -0.002 0.115 C4 C5 #5 C6 1 1 1 0 111.221 1.613 0.024 0.020 0.206 C6 C5 #5 C4 1 1 1 0 111.221 1.613 0.014 0.012 0.206 C4 C5 #5 H5 1 1 5 0 109.584 -0.965 0.024 -0.013 0.227 H5 C5 #5 C4 5 1 1 0 109.584 -0.965 0.003 0.000 0.070 C4 C5 #5 H51 1 1 5 0 109.562 -0.987 0.024 -0.013 0.227 H51 C5 #5 C4 5 1 1 0 109.562 -0.987 0.005 -0.001 0.070 C6 C5 #5 H5 1 1 5 0 110.109 -0.440 0.014 -0.004 0.227 H5 C5 #5 C6 5 1 1 0 110.109 -0.440 0.003 0.000 0.070 C6 C5 #5 H51 1 1 5 0 109.417 -1.132 0.014 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.417 -1.132 0.005 -0.001 0.070 H5 C5 #5 H51 5 1 5 0 106.845 -1.991 0.003 -0.002 0.115 H51 C5 #5 H5 5 1 5 0 106.845 -1.991 0.005 -0.003 0.115 C5 C6 #6 C7 1 1 1 0 110.870 1.262 0.014 0.009 0.206 C7 C6 #6 C5 1 1 1 0 110.870 1.262 0.021 0.014 0.206 C5 C6 #6 H6 1 1 5 0 110.159 -0.390 0.014 -0.003 0.227 H6 C6 #6 C5 5 1 1 0 110.159 -0.390 0.003 0.000 0.070 C5 C6 #6 H61 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227 H61 C6 #6 C5 5 1 1 0 109.463 -1.086 0.005 -0.001 0.070 C7 C6 #6 H6 1 1 5 0 109.671 -0.878 0.021 -0.010 0.227 H6 C6 #6 C7 5 1 1 0 109.671 -0.878 0.003 0.000 0.070 C7 C6 #6 H61 1 1 5 0 109.687 -0.862 0.021 -0.010 0.227 H61 C6 #6 C7 5 1 1 0 109.687 -0.862 0.005 -0.001 0.070 H6 C6 #6 H61 5 1 5 0 106.906 -1.930 0.003 -0.002 0.115 H61 C6 #6 H6 5 1 5 0 106.906 -1.930 0.005 -0.003 0.115 C6 C7 #7 C8 1 1 2 0 112.936 3.491 0.021 0.025 0.136 C8 C7 #7 C6 2 1 1 0 112.936 3.491 0.022 0.037 0.197 C6 C7 #7 H7 1 1 5 0 109.331 -1.218 0.021 -0.014 0.227 H7 C7 #7 C6 5 1 1 0 109.331 -1.218 0.004 -0.001 0.070 C6 C7 #7 H71 1 1 5 0 108.225 -2.324 0.021 -0.028 0.227 H71 C7 #7 C6 5 1 1 0 108.225 -2.324 0.003 -0.001 0.070 C8 C7 #7 H7 2 1 5 0 108.512 -1.780 0.022 -0.023 0.234 H7 C7 #7 C8 5 1 2 0 108.512 -1.780 0.004 -0.002 0.088 C8 C7 #7 H71 2 1 5 0 110.505 0.213 0.022 0.003 0.234 H71 C7 #7 C8 5 1 2 0 110.505 0.213 0.003 0.000 0.088 H7 C7 #7 H71 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115 H71 C7 #7 H7 5 1 5 0 107.168 -1.668 0.003 -0.002 0.115 C3 C8 #8 C7 2 2 1 0 124.076 1.935 0.019 0.019 0.207 C7 C8 #8 C3 1 2 2 0 124.076 1.935 0.022 0.021 0.203 C3 C8 #8 C9 2 2 3 2 119.663 8.366 0.019 0.062 0.155 C9 C8 #8 C3 3 2 2 2 119.663 8.366 0.028 0.067 0.112 C7 C8 #8 C9 1 2 3 2 116.256 0.152 0.022 0.002 0.244 C9 C8 #8 C7 3 2 1 2 116.256 0.152 0.028 0.003 0.292 C8 C9 #9 N10 2 3 10 1 115.815 4.094 0.028 0.087 0.298 N10 C9 #9 C8 10 3 2 1 115.815 4.094 0.000 -0.003 0.600 C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.005 0.214 O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794 N10 C9 #9 O16 10 3 7 0 121.923 -5.229 0.000 0.002 0.353 O16 C9 #9 N10 7 3 10 0 121.923 -5.229 0.003 -0.032 0.771 C1 N10 #10 C9 2 10 3 0 124.469 3.766 0.005 0.013 0.300 C9 N10 #10 C1 3 10 2 0 124.469 3.766 0.000 -0.001 0.300 C1 N10 #10 H10 2 10 28 0 119.121 0.568 0.005 0.002 0.300 H10 N10 #10 C1 28 10 2 0 119.121 0.568 -0.004 -0.001 0.100 C9 N10 #10 H10 3 10 28 0 116.354 -3.923 0.000 0.001 0.137 H10 N10 #10 C9 28 10 3 0 116.354 -3.923 -0.004 0.002 0.066 C1 O11 #11 C12 2 6 1 0 111.492 7.878 0.002 0.012 0.375 C12 O11 #11 C1 1 6 2 0 111.492 7.878 0.015 0.045 0.157 O11 C12 #12 C13 6 1 1 0 108.056 -0.077 0.015 -0.001 0.417 C13 C12 #12 O11 1 1 6 0 108.056 -0.077 0.009 0.000 0.173 O11 C12 #12 H12 6 1 5 0 110.326 1.749 0.015 0.028 0.436 H12 C12 #12 O11 5 1 6 0 110.326 1.749 0.004 0.000 0.013 O11 C12 #12 H121 6 1 5 0 110.189 1.612 0.015 0.026 0.436 H121 C12 #12 O11 5 1 6 0 110.189 1.612 0.003 0.000 0.013 C13 C12 #12 H12 1 1 5 0 109.490 -1.059 0.009 -0.005 0.227 H12 C12 #12 C13 5 1 1 0 109.490 -1.059 0.004 -0.001 0.070 C13 C12 #12 H121 1 1 5 0 109.519 -1.030 0.009 -0.005 0.227 H121 C12 #12 C13 5 1 1 0 109.519 -1.030 0.003 -0.001 0.070 H12 C12 #12 H121 5 1 5 0 109.241 0.405 0.004 0.000 0.115 H121 C12 #12 H12 5 1 5 0 109.241 0.405 0.003 0.000 0.115 C12 C13 #13 H13 1 1 5 0 110.610 0.061 0.009 0.000 0.227 H13 C13 #13 C12 5 1 1 0 110.610 0.061 0.002 0.000 0.070 C12 C13 #13 H131 1 1 5 0 110.588 0.039 0.009 0.000 0.227 H131 C13 #13 C12 5 1 1 0 110.588 0.039 0.002 0.000 0.070 C12 C13 #13 H132 1 1 5 0 110.894 0.345 0.009 0.002 0.227 H132 C13 #13 C12 5 1 1 0 110.894 0.345 0.001 0.000 0.070 H13 C13 #13 H131 5 1 5 0 106.942 -1.894 0.002 -0.001 0.115 H131 C13 #13 H13 5 1 5 0 106.942 -1.894 0.002 -0.001 0.115 H13 C13 #13 H132 5 1 5 0 108.855 0.019 0.002 0.000 0.115 H132 C13 #13 H13 5 1 5 0 108.855 0.019 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 108.844 0.008 0.002 0.000 0.115 H132 C13 #13 H131 5 1 5 0 108.844 0.008 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2614 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N10 O11 #11 2 2 10 6 -3.582 0.006 0.020 C2 C1 O11 N10 #10 2 2 6 10 3.698 0.006 0.020 N10 C1 O11 C2 #2 10 2 6 2 -3.404 0.005 0.020 C1 C2 C3 C14 #14 2 2 2 4 0.000 0.000 0.020 C1 C2 C14 C3 #3 2 2 4 2 0.000 0.000 0.020 C3 C2 C14 C1 #1 2 2 4 2 0.000 0.000 0.020 C2 C3 C4 C8 #8 2 2 1 2 0.000 0.000 0.027 C2 C3 C8 C4 #4 2 2 2 1 0.000 0.000 0.027 C4 C3 C8 C2 #2 1 2 2 2 0.000 0.000 0.027 C3 C8 C7 C9 #9 2 2 1 3 -0.810 0.000 0.026 C3 C8 C9 C7 #7 2 2 3 1 0.772 0.000 0.026 C7 C8 C9 C3 #3 1 2 3 2 -0.748 0.000 0.026 C8 C9 N10 O16 #16 2 3 10 7 -0.228 0.000 0.116 C8 C9 O16 N10 #10 2 3 7 10 0.243 0.000 0.116 N10 C9 O16 C8 #8 10 3 7 2 -0.242 0.000 0.116 C1 N10 C9 H10 #25 2 10 3 28 -2.480 -0.003 -0.020 C1 N10 H10 C9 #9 2 10 28 3 2.340 -0.002 -0.020 C9 N10 H10 C1 #1 3 10 28 2 -2.282 -0.002 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0108 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 2 1 1 177.277 0.003 -0.418 2.089 -0.310 C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.672 0.970 0.094 1.621 0.877 C1 N10 #10 C9 #9 C8 2 10 3 2 2 -0.426 0.000 0.000 6.000 0.000 C1 N10 #10 C9 #9 O16 2 10 3 7 0 179.843 0.000 0.000 6.000 0.000 C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.439 0.003 0.000 0.000 0.200 C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.771 0.004 0.000 0.000 0.306 C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.937 0.005 0.000 0.000 0.306 C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.099 0.002 0.000 6.000 0.000 C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.061 0.028 0.000 6.000 0.000 C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.348 2.124 -1.953 3.953 -1.055 C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.932 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.571 0.005 0.000 0.000 0.055 C2 C3 #3 C4 #4 H41 2 2 1 5 2 -45.938 0.007 0.000 0.000 0.055 C2 C3 #3 C8 #8 C7 2 2 2 1 0 -177.890 0.016 0.000 12.000 0.000 C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.178 0.005 0.000 12.000 0.000 C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.602 0.025 0.000 12.000 0.000 C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.294 0.011 0.000 12.000 0.000 C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.423 0.056 -0.295 0.438 0.584 C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.402 -0.001 0.321 -0.411 0.144 C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.672 -0.169 0.321 -0.411 0.144 C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.693 -1.024 -0.494 0.274 -0.630 C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.689 -0.679 0.501 -0.410 -0.535 C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.081 -0.587 0.501 -0.410 -0.535 C3 C8 #8 C9 #9 N10 2 2 3 10 1 0.318 0.475 0.095 1.583 0.380 C3 C8 #8 C9 #9 O16 2 2 3 7 1 -179.952 0.000 0.362 1.978 0.000 C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.665 0.004 0.000 1.800 0.000 C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.162 -0.386 -0.403 12.000 0.000 C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.769 0.006 0.000 12.000 0.000 C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.304 0.581 0.103 0.681 0.332 C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.113 0.000 0.639 -0.630 0.264 C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.836 -0.019 0.639 -0.630 0.264 C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.016 -1.033 -0.494 0.274 -0.630 C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.831 0.055 -0.295 0.438 0.584 C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.087 -0.158 0.639 -0.630 0.264 C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.500 0.006 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.854 -0.162 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.184 0.006 0.639 -0.630 0.264 C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.404 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.022 0.000 0.639 -0.630 0.264 C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.875 -0.019 0.639 -0.630 0.264 C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.457 0.000 -0.084 2.214 -0.610 C7 C8 #8 C9 #9 O16 1 2 3 7 1 -0.813 -0.718 -0.401 2.028 -0.318 C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.387 0.004 0.000 1.800 0.000 C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.481 -0.686 0.501 -0.410 -0.535 C8 C3 #3 C4 #4 H41 2 2 1 5 0 134.011 -0.602 0.501 -0.410 -0.535 C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.699 -0.001 0.321 -0.411 0.144 C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.177 -0.167 0.321 -0.411 0.144 C8 C9 #9 N10 #10 H10 2 3 10 28 2 -177.658 0.012 -0.287 7.142 0.120 C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.213 -0.012 0.000 0.000 -0.108 C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.017 -0.018 0.000 0.000 -0.108 C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.136 0.015 0.000 6.000 0.000 N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.456 0.024 0.000 12.000 0.000 N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.745 3.020 0.000 3.100 0.000 O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.764 0.011 0.000 12.000 0.000 O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.025 0.000 0.000 6.000 0.000 O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.088 0.294 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.195 0.297 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.961 0.000 -0.654 1.072 0.279 O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.611 0.993 1.435 4.975 -0.454 H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.125 -0.377 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.052 -0.067 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.837 -1.036 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.089 -0.407 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.439 -0.765 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.838 -0.823 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.708 -0.820 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.985 -0.002 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.782 -0.398 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.632 -1.033 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.905 -0.061 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.492 -0.420 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.283 0.000 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.000 -0.849 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.844 -0.823 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.958 -0.848 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.241 0.000 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.915 -0.825 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -6.9284 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.773 25.060 55.428 -30.367 -32.235 2.402 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.795 -0.049 0.163 -0.212 1.662 4.075 0.067 C5 #5 C2 #2 3.898 -0.061 0.117 -0.178 0.000 4.075 0.067 C6 #6 C2 #2 4.345 -0.058 0.029 -0.087 0.000 4.075 0.067 C6 #6 C3 #3 2.887 2.061 3.294 -1.233 0.000 4.075 0.067 C7 #7 C1 #1 4.303 -0.060 0.033 -0.093 1.958 4.075 0.067 C7 #7 C2 #2 3.864 -0.058 0.130 -0.188 0.572 4.075 0.067 C7 #7 C4 #4 2.978 0.945 1.773 -0.828 1.571 3.938 0.068 C8 #8 C1 #1 2.802 3.859 5.680 -1.821 -2.007 4.193 0.068 C8 #8 C5 #5 2.856 2.317 3.637 -1.319 0.000 4.075 0.067 C9 #9 C2 #2 2.832 2.698 4.145 -1.448 3.458 4.095 0.067 C9 #9 C4 #4 3.875 -0.067 0.090 -0.157 5.399 3.961 0.068 C9 #9 C5 #5 4.343 -0.054 0.020 -0.074 0.000 3.961 0.068 C9 #9 C6 #6 3.881 -0.067 0.088 -0.155 0.000 3.961 0.068 N10 #10 C3 #3 2.762 3.198 4.815 -1.616 6.598 4.055 0.068 N10 #10 C4 #4 4.276 -0.056 0.022 -0.078 -5.718 3.914 0.070 N10 #10 C7 #7 3.777 -0.066 0.110 -0.176 -4.848 3.914 0.070 O11 #11 C3 #3 3.723 -0.054 0.127 -0.180 3.254 3.936 0.063 O11 #11 C8 #8 4.173 -0.056 0.029 -0.085 3.472 3.936 0.063 O11 #11 C9 #9 3.615 -0.060 0.126 -0.186 -14.923 3.799 0.067 C12 #12 C2 #2 3.276 0.364 0.913 -0.549 1.363 4.075 0.067 C12 #12 C3 #3 4.515 -0.050 0.017 -0.068 -2.815 4.075 0.067 C12 #12 C9 #9 4.256 -0.058 0.027 -0.085 13.291 3.961 0.068 C12 #12 N10 #10 2.991 0.845 1.644 -0.799 -12.361 3.914 0.070 C13 #13 C1 #1 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067 C13 #13 C2 #2 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067 C13 #13 N10 #10 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070 C14 #14 C4 #4 2.931 1.634 2.720 -1.086 5.681 4.053 0.067 C14 #14 C5 #5 4.439 -0.053 0.020 -0.074 0.000 4.053 0.067 C14 #14 C8 #8 3.746 -0.014 0.261 -0.274 -3.997 4.174 0.068 C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.347 4.073 0.067 C14 #14 N10 #10 3.666 -0.030 0.225 -0.254 -17.777 4.032 0.068 C14 #14 O11 #11 2.829 1.545 2.575 -1.030 -15.185 3.909 0.064 C14 #14 C12 #12 3.606 -0.001 0.285 -0.286 12.515 4.053 0.067 C14 #14 C13 #13 4.531 -0.049 0.016 -0.064 0.000 4.053 0.067 N15 #15 C1 #1 3.476 0.080 0.450 -0.370 -7.307 4.055 0.068 N15 #15 C3 #3 3.563 0.022 0.337 -0.316 5.308 4.055 0.068 N15 #15 C4 #4 3.617 -0.046 0.188 -0.234 -6.972 3.914 0.070 N15 #15 O11 #11 3.600 -0.067 0.116 -0.183 18.077 3.742 0.071 N15 #15 C12 #12 4.240 -0.058 0.025 -0.083 -12.074 3.914 0.070 O16 #16 C1 #1 3.532 -0.018 0.220 -0.238 -7.359 3.916 0.061 O16 #16 C2 #2 4.056 -0.058 0.039 -0.097 -2.996 3.916 0.061 O16 #16 C3 #3 3.583 -0.032 0.185 -0.217 5.400 3.916 0.061 O16 #16 C6 #6 4.324 -0.042 0.010 -0.052 0.000 3.747 0.067 O16 #16 C7 #7 2.833 0.931 1.746 -0.814 -6.806 3.747 0.067 H4 #17 C2 #2 2.915 0.274 0.544 -0.271 0.000 3.793 0.025 H4 #17 C6 #6 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H4 #17 C7 #7 3.571 -0.028 0.031 -0.059 0.000 3.599 0.028 H4 #17 C8 #8 3.123 0.084 0.258 -0.174 0.000 3.793 0.025 H4 #17 C14 #14 3.012 0.147 0.360 -0.213 0.000 3.763 0.025 H4 #17 N15 #15 3.526 -0.030 0.034 -0.064 0.000 3.563 0.030 H41 #18 C1 #1 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H41 #18 C2 #2 2.769 0.538 0.915 -0.376 0.000 3.793 0.025 H41 #18 C6 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028 H41 #18 C7 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H41 #18 C8 #8 3.287 0.019 0.144 -0.125 0.000 3.793 0.025 H41 #18 C14 #14 2.727 0.598 1.000 -0.402 0.000 3.763 0.025 H41 #18 N15 #15 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030 H5 #19 C3 #3 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H5 #19 C7 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H5 #19 C8 #8 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025 H5 #19 H4 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022 H5 #19 H41 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H51 #20 C3 #3 2.946 0.234 0.487 -0.253 0.000 3.793 0.025 H51 #20 C7 #7 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H51 #20 C8 #8 3.134 0.079 0.249 -0.170 0.000 3.793 0.025 H51 #20 H4 #17 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 H51 #20 H41 #18 2.366 0.138 0.326 -0.189 0.000 2.970 0.022 H6 #21 C3 #3 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025 H6 #21 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H6 #21 C8 #8 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025 H6 #21 H5 #19 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H6 #21 H51 #20 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H61 #22 C3 #3 3.157 0.067 0.229 -0.162 0.000 3.793 0.025 H61 #22 C4 #4 2.771 0.304 0.609 -0.305 0.000 3.599 0.028 H61 #22 C8 #8 2.919 0.268 0.536 -0.268 0.000 3.793 0.025 H61 #22 H4 #17 2.728 -0.013 0.063 -0.075 0.000 2.970 0.022 H61 #22 H5 #19 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H61 #22 H51 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #23 C3 #3 3.139 0.076 0.244 -0.168 0.000 3.793 0.025 H7 #23 C4 #4 3.562 -0.028 0.032 -0.060 0.000 3.599 0.028 H7 #23 C5 #5 2.892 0.154 0.387 -0.232 0.000 3.599 0.028 H7 #23 C9 #9 2.898 0.172 0.410 -0.238 0.000 3.633 0.027 H7 #23 O16 #16 2.971 -0.013 0.124 -0.138 0.000 3.280 0.036 H7 #23 H51 #20 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H7 #23 H6 #21 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H7 #23 H61 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H71 #24 C3 #3 3.307 0.014 0.134 -0.120 0.000 3.793 0.025 H71 #24 C4 #4 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028 H71 #24 C5 #5 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H71 #24 C9 #9 2.716 0.447 0.809 -0.361 0.000 3.633 0.027 H71 #24 O16 #16 2.626 0.213 0.519 -0.307 0.000 3.280 0.036 H71 #24 H6 #21 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H71 #24 H61 #22 2.381 0.124 0.305 -0.181 0.000 2.970 0.022 H10 #25 C2 #2 3.264 -0.029 0.053 -0.082 1.807 3.403 0.031 H10 #25 C8 #8 3.342 -0.031 0.039 -0.070 -3.363 3.403 0.031 H10 #25 O11 #11 2.473 -0.019 0.018 -0.037 -13.027 2.469 0.019 H10 #25 C12 #12 2.954 -0.010 0.120 -0.130 11.453 3.276 0.033 H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.849 2.443 0.019 H12 #26 C1 #1 2.566 1.241 1.852 -0.611 0.000 3.793 0.025 H12 #26 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H12 #26 N10 #10 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030 H12 #26 C14 #14 3.271 0.016 0.141 -0.125 0.000 3.763 0.025 H12 #26 N15 #15 3.811 -0.026 0.012 -0.038 0.000 3.563 0.030 H121 #27 C1 #1 2.634 0.948 1.465 -0.518 0.000 3.793 0.025 H121 #27 C2 #2 3.766 -0.025 0.027 -0.052 0.000 3.793 0.025 H121 #27 N10 #10 2.776 0.270 0.570 -0.300 0.000 3.563 0.030 H121 #27 H10 #25 2.481 0.000 0.092 -0.091 0.000 2.792 0.021 H13 #28 C1 #1 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H13 #28 O11 #11 2.641 0.236 0.550 -0.314 0.000 3.325 0.035 H13 #28 H12 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #28 H121 #27 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H131 #29 C1 #1 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 H131 #29 O11 #11 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H131 #29 H12 #26 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H131 #29 H121 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H132 #30 O11 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H132 #30 H12 #26 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H132 #30 H121 #27 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUGGOA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12 CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32 O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1 C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1 C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290 CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520 O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489 C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820 C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000 CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000 O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 90.33658 Bond Stretching 5.08516 Angle Bending 11.56321 Out-of-Plane Bending 0.08917 Stretch-Bend 1.87157 Bond Torsion Rotatable Bonds 1.43245 Ring Bonds 0.00000 Total Torsion 1.43245 Nonbonded vdW Repulsion 64.06123 vdW Attraction -41.50957 Net vdW 22.55166 Electrostatic 47.74336 RMS gradient = 3.06E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL2 #1 C2 #12 12 1 0 1.797 1.773 0.024 0.115 2.974 CL4 #2 C4 #14 12 2 0 1.749 1.720 0.029 0.199 3.390 CL5 #3 C5 #15 12 1 0 1.821 1.773 0.048 0.442 2.974 CL61 #4 C6 #16 12 1 0 1.800 1.773 0.027 0.145 2.974 CL62 #5 C6 #16 12 1 0 1.800 1.773 0.027 0.143 2.974 O11 #6 C1 #11 7 3 0 1.224 1.222 0.002 0.003 12.950 O12 #7 C1 #11 6 3 0 1.349 1.355 -0.006 0.013 5.801 O12 #7 H1 #18 6 24 0 0.982 0.981 0.001 0.000 7.403 O61 #8 N6 #10 32 45 0 1.241 1.233 0.008 0.046 9.420 O62 #9 N6 #10 32 45 0 1.244 1.233 0.011 0.076 9.420 N6 #10 C6 #16 45 1 0 1.540 1.480 0.060 0.882 3.844 C1 #11 C2 #12 3 1 0 1.541 1.492 0.049 0.652 4.190 C2 #12 C3 #13 1 2 0 1.525 1.482 0.043 0.547 4.539 C2 #12 C7 #17 1 1 0 1.536 1.508 0.028 0.226 4.258 C3 #13 C4 #14 2 2 0 1.352 1.333 0.019 0.248 9.505 C3 #13 H2 #19 2 5 0 1.093 1.083 0.010 0.033 5.170 C4 #14 C5 #15 2 1 0 1.529 1.482 0.047 0.666 4.539 C5 #15 C6 #16 1 1 0 1.556 1.508 0.048 0.634 4.258 C5 #15 H3 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766 C7 #17 H4 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #17 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #17 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 5.0852 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O12 #7 H1 3 6 24 0 105.098 111.948 -6.850 0.628 0.583 O61 N6 #10 O62 32 45 32 0 123.204 128.036 -4.832 0.776 1.467 O61 N6 #10 C6 32 45 1 0 118.381 118.182 0.199 0.001 1.260 O62 N6 #10 C6 32 45 1 0 118.402 118.182 0.220 0.001 1.260 O11 C1 #11 O12 7 3 6 0 119.113 124.425 -5.312 0.741 1.155 O11 C1 #11 C2 7 3 1 0 126.146 124.410 1.736 0.061 0.938 O12 C1 #11 C2 6 3 1 0 114.661 109.716 4.945 0.540 1.043 CL2 C2 #12 C1 12 1 3 0 107.128 106.064 1.064 0.028 1.136 CL2 C2 #12 C3 12 1 2 0 109.430 109.410 0.020 0.000 1.070 CL2 C2 #12 C7 12 1 1 0 107.673 108.679 -1.006 0.024 1.056 C1 C2 #12 C3 3 1 2 0 112.060 104.829 7.231 0.726 0.667 C1 C2 #12 C7 3 1 1 0 110.819 107.517 3.302 0.181 0.777 C3 C2 #12 C7 2 1 1 0 109.600 109.445 0.155 0.000 0.736 C2 C3 #13 C4 1 2 2 0 131.392 122.141 9.251 1.179 0.672 C2 C3 #13 H2 1 2 5 0 112.704 120.108 -7.404 0.564 0.446 C4 C3 #13 H2 2 2 5 0 115.886 121.004 -5.118 0.318 0.535 CL4 C4 #14 C3 12 2 2 0 115.810 120.132 -4.322 0.393 0.931 CL4 C4 #14 C5 12 2 1 0 115.698 115.343 0.355 0.003 0.983 C3 C4 #14 C5 2 2 1 0 128.488 122.141 6.347 0.567 0.672 CL5 C5 #15 C4 12 1 2 0 107.116 109.410 -2.294 0.125 1.070 CL5 C5 #15 C6 12 1 1 0 112.761 108.679 4.082 0.375 1.056 CL5 C5 #15 H3 12 1 5 0 102.846 108.162 -5.316 0.448 0.698 C4 C5 #15 C6 2 1 1 0 117.357 109.445 7.912 0.954 0.736 C4 C5 #15 H3 2 1 5 0 106.906 110.292 -3.386 0.163 0.632 C6 C5 #15 H3 1 1 5 0 108.736 110.549 -1.813 0.046 0.636 CL61 C6 #16 CL62 12 1 12 0 108.888 110.422 -1.534 0.057 1.096 CL61 C6 #16 N6 12 1 45 0 103.785 101.430 2.355 0.162 1.353 CL61 C6 #16 C5 12 1 1 0 112.995 108.679 4.316 0.418 1.056 CL62 C6 #16 N6 12 1 45 0 105.272 101.430 3.842 0.426 1.353 CL62 C6 #16 C5 12 1 1 0 114.758 108.679 6.079 0.819 1.056 N6 C6 #16 C5 45 1 1 0 110.306 105.028 5.278 0.704 1.197 C2 C7 #17 H4 1 1 5 0 110.943 110.549 0.394 0.002 0.636 C2 C7 #17 H5 1 1 5 0 111.670 110.549 1.121 0.017 0.636 C2 C7 #17 H6 1 1 5 0 112.042 110.549 1.493 0.031 0.636 H4 C7 #17 H5 5 1 5 0 107.699 108.836 -1.137 0.015 0.516 H4 C7 #17 H6 5 1 5 0 107.012 108.836 -1.824 0.038 0.516 H5 C7 #17 H6 5 1 5 0 107.228 108.836 -1.608 0.030 0.516 TOTAL ANGLE STRAIN ENERGY = 11.5632 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O12 #7 H1 3 6 24 0 105.098 -6.850 -0.006 0.021 0.215 H1 O12 #7 C1 24 6 3 0 105.098 -6.850 0.001 -0.001 0.064 O61 N6 #10 O62 32 45 32 0 123.204 -4.832 0.008 -0.030 0.300 O62 N6 #10 O61 32 45 32 0 123.204 -4.832 0.011 -0.039 0.300 O61 N6 #10 C6 32 45 1 0 118.381 0.199 0.008 0.001 0.300 C6 N6 #10 O61 1 45 32 0 118.381 0.199 0.060 0.009 0.300 O62 N6 #10 C6 32 45 1 0 118.402 0.220 0.011 0.002 0.300 C6 N6 #10 O62 1 45 32 0 118.402 0.220 0.060 0.010 0.300 O11 C1 #11 O12 7 3 6 0 119.113 -5.312 0.002 -0.013 0.578 O12 C1 #11 O11 6 3 7 0 119.113 -5.312 -0.006 0.037 0.494 O11 C1 #11 C2 7 3 1 0 126.146 1.736 0.002 0.006 0.856 C2 C1 #11 O11 1 3 7 0 126.146 1.736 0.049 0.033 0.154 O12 C1 #11 C2 6 3 1 0 114.661 4.945 -0.006 -0.051 0.732 C2 C1 #11 O12 1 3 6 0 114.661 4.945 0.049 0.205 0.338 CL2 C2 #12 C1 12 1 3 0 107.128 1.064 0.024 0.032 0.500 C1 C2 #12 CL2 3 1 12 0 107.128 1.064 0.049 0.039 0.300 CL2 C2 #12 C3 12 1 2 0 109.430 0.020 0.024 0.001 0.500 C3 C2 #12 CL2 2 1 12 0 109.430 0.020 0.043 0.001 0.300 CL2 C2 #12 C7 12 1 1 0 107.673 -1.006 0.024 -0.023 0.386 C7 C2 #12 CL2 1 1 12 0 107.673 -1.006 0.028 -0.012 0.176 C1 C2 #12 C3 3 1 2 0 112.060 7.231 0.049 0.019 0.022 C3 C2 #12 C1 2 1 3 0 112.060 7.231 0.043 0.160 0.206 C1 C2 #12 C7 3 1 1 0 110.819 3.302 0.049 0.037 0.092 C7 C2 #12 C1 1 1 3 0 110.819 3.302 0.028 0.049 0.211 C3 C2 #12 C7 2 1 1 0 109.600 0.155 0.043 0.003 0.197 C7 C2 #12 C3 1 1 2 0 109.600 0.155 0.028 0.001 0.136 C2 C3 #13 C4 1 2 2 0 131.392 9.251 0.043 0.201 0.203 C4 C3 #13 C2 2 2 1 0 131.392 9.251 0.019 0.093 0.207 C2 C3 #13 H2 1 2 5 0 112.704 -7.404 0.043 -0.171 0.215 H2 C3 #13 C2 5 2 1 0 112.704 -7.404 0.010 -0.023 0.128 C4 C3 #13 H2 2 2 5 0 115.886 -5.118 0.019 -0.052 0.207 H2 C3 #13 C4 5 2 2 0 115.886 -5.118 0.010 -0.019 0.157 CL4 C4 #14 C3 12 2 2 0 115.810 -4.322 0.029 -0.160 0.500 C3 C4 #14 CL4 2 2 12 0 115.810 -4.322 0.019 -0.063 0.300 CL4 C4 #14 C5 12 2 1 0 115.698 0.355 0.029 0.013 0.500 C5 C4 #14 CL4 1 2 12 0 115.698 0.355 0.047 0.013 0.300 C3 C4 #14 C5 2 2 1 0 128.488 6.347 0.019 0.064 0.207 C5 C4 #14 C3 1 2 2 0 128.488 6.347 0.047 0.153 0.203 CL5 C5 #15 C4 12 1 2 0 107.116 -2.294 0.048 -0.137 0.500 C4 C5 #15 CL5 2 1 12 0 107.116 -2.294 0.047 -0.082 0.300 CL5 C5 #15 C6 12 1 1 0 112.761 4.082 0.048 0.189 0.386 C6 C5 #15 CL5 1 1 12 0 112.761 4.082 0.048 0.086 0.176 CL5 C5 #15 H3 12 1 5 0 102.846 -5.316 0.048 -0.242 0.380 H3 C5 #15 CL5 5 1 12 0 102.846 -5.316 -0.003 -0.001 -0.018 C4 C5 #15 C6 2 1 1 0 117.357 7.912 0.047 0.185 0.197 C6 C5 #15 C4 1 1 2 0 117.357 7.912 0.048 0.129 0.136 C4 C5 #15 H3 2 1 5 0 106.906 -3.386 0.047 -0.094 0.234 H3 C5 #15 C4 5 1 2 0 106.906 -3.386 -0.003 0.002 0.088 C6 C5 #15 H3 1 1 5 0 108.736 -1.813 0.048 -0.049 0.227 H3 C5 #15 C6 5 1 1 0 108.736 -1.813 -0.003 0.001 0.070 CL61 C6 #16 CL62 12 1 12 0 108.888 -1.534 0.027 -0.052 0.508 CL62 C6 #16 CL61 12 1 12 0 108.888 -1.534 0.027 -0.052 0.508 CL61 C6 #16 N6 12 1 45 0 103.785 2.355 0.027 0.079 0.500 N6 C6 #16 CL61 45 1 12 0 103.785 2.355 0.060 0.106 0.300 CL61 C6 #16 C5 12 1 1 0 112.995 4.316 0.027 0.112 0.386 C5 C6 #16 CL61 1 1 12 0 112.995 4.316 0.048 0.091 0.176 CL62 C6 #16 N6 12 1 45 0 105.272 3.842 0.027 0.128 0.500 N6 C6 #16 CL62 45 1 12 0 105.272 3.842 0.060 0.173 0.300 CL62 C6 #16 C5 12 1 1 0 114.758 6.079 0.027 0.156 0.386 C5 C6 #16 CL62 1 1 12 0 114.758 6.079 0.048 0.128 0.176 N6 C6 #16 C5 45 1 1 0 110.306 5.278 0.060 0.238 0.300 C5 C6 #16 N6 1 1 45 0 110.306 5.278 0.048 0.190 0.300 C2 C7 #17 H4 1 1 5 0 110.943 0.394 0.028 0.006 0.227 H4 C7 #17 C2 5 1 1 0 110.943 0.394 0.004 0.000 0.070 C2 C7 #17 H5 1 1 5 0 111.670 1.121 0.028 0.018 0.227 H5 C7 #17 C2 5 1 1 0 111.670 1.121 0.004 0.001 0.070 C2 C7 #17 H6 1 1 5 0 112.042 1.493 0.028 0.024 0.227 H6 C7 #17 C2 5 1 1 0 112.042 1.493 0.003 0.001 0.070 H4 C7 #17 H5 5 1 5 0 107.699 -1.137 0.004 -0.001 0.115 H5 C7 #17 H4 5 1 5 0 107.699 -1.137 0.004 -0.001 0.115 H4 C7 #17 H6 5 1 5 0 107.012 -1.824 0.004 -0.002 0.115 H6 C7 #17 H4 5 1 5 0 107.012 -1.824 0.003 -0.002 0.115 H5 C7 #17 H6 5 1 5 0 107.228 -1.608 0.004 -0.002 0.115 H6 C7 #17 H5 5 1 5 0 107.228 -1.608 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8716 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O61 N6 O62 C6 #16 32 45 32 1 1.200 0.005 0.150 O61 N6 C6 O62 #9 32 45 1 32 -1.141 0.004 0.150 O62 N6 C6 O61 #8 32 45 1 32 1.142 0.004 0.150 O11 C1 O12 C2 #12 7 3 6 1 2.778 0.024 0.141 O11 C1 C2 O12 #7 7 3 1 6 -3.005 0.028 0.141 O12 C1 C2 O11 #6 6 3 1 7 2.670 0.022 0.141 C2 C3 C4 H2 #19 1 2 2 5 -1.505 0.001 0.013 C2 C3 H2 C4 #14 1 2 5 2 1.224 0.000 0.013 C4 C3 H2 C2 #12 2 2 5 1 -1.255 0.000 0.013 CL4 C4 C3 C5 #15 12 2 2 1 -0.609 0.000 0.020 CL4 C4 C5 C3 #13 12 2 1 2 0.609 0.000 0.020 C3 C4 C5 CL4 #2 2 2 1 12 -0.701 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0892 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL2 C2 #12 C1 #11 O11 12 1 3 7 0 92.644 0.627 0.000 0.400 0.400 CL2 C2 #12 C1 #11 O12 12 1 3 6 0 -84.049 0.500 0.000 0.400 0.300 CL2 C2 #12 C3 #13 C4 12 1 2 2 0 -55.497 -0.009 0.000 0.000 -0.650 CL2 C2 #12 C3 #13 H2 12 1 2 5 0 122.872 0.000 0.000 0.000 0.000 CL2 C2 #12 C7 #17 H4 12 1 1 5 0 175.413 0.003 0.678 -0.602 0.398 CL2 C2 #12 C7 #17 H5 12 1 1 5 0 -64.432 0.001 0.678 -0.602 0.398 CL2 C2 #12 C7 #17 H6 12 1 1 5 0 55.881 0.121 0.678 -0.602 0.398 CL4 C4 #14 C3 #13 C2 12 2 2 1 0 177.164 0.029 0.000 12.000 0.000 CL4 C4 #14 C3 #13 H2 12 2 2 5 0 -1.164 0.005 0.000 12.000 0.000 CL4 C4 #14 C5 #15 CL5 12 2 1 12 0 -74.599 0.000 0.000 0.000 0.000 CL4 C4 #14 C5 #15 C6 12 2 1 1 0 53.362 0.000 0.000 0.000 0.000 CL4 C4 #14 C5 #15 H3 12 2 1 5 0 175.723 0.000 0.000 0.000 0.000 CL5 C5 #15 C4 #14 C3 12 1 2 2 0 104.624 -0.550 0.000 0.000 -0.650 CL5 C5 #15 C6 #16 CL61 12 1 1 12 0 170.307 0.056 0.000 0.000 0.893 CL5 C5 #15 C6 #16 CL62 12 1 1 12 0 44.648 0.137 0.000 0.000 0.893 CL5 C5 #15 C6 #16 N6 12 1 1 45 0 -74.033 0.039 0.000 0.000 0.300 CL61 C6 #16 N6 #10 O61 12 1 45 32 0 113.574 0.097 0.000 0.000 0.100 CL61 C6 #16 N6 #10 O62 12 1 45 32 0 -65.128 0.002 0.000 0.000 0.100 CL61 C6 #16 C5 #15 C4 12 1 1 2 0 45.107 0.043 0.000 0.000 0.300 CL61 C6 #16 C5 #15 H3 12 1 1 5 0 -76.308 -0.081 0.678 -0.602 0.398 CL62 C6 #16 N6 #10 O61 12 1 45 32 0 -132.063 0.090 0.000 0.000 0.100 CL62 C6 #16 N6 #10 O62 12 1 45 32 0 49.235 0.008 0.000 0.000 0.100 CL62 C6 #16 C5 #15 C4 12 1 1 2 0 -80.552 0.079 0.000 0.000 0.300 CL62 C6 #16 C5 #15 H3 12 1 1 5 0 158.033 0.058 0.678 -0.602 0.398 O11 C1 #11 O12 #7 H1 7 3 6 24 0 -1.221 1.607 1.662 6.152 -0.058 O11 C1 #11 C2 #12 C3 7 3 1 2 0 -27.387 -0.372 -0.758 0.112 0.563 O11 C1 #11 C2 #12 C7 7 3 1 1 0 -150.161 0.250 0.825 0.139 0.325 O12 C1 #11 C2 #12 C3 6 3 1 2 0 155.920 0.171 0.000 0.400 0.300 O12 C1 #11 C2 #12 C7 6 3 1 1 0 33.147 -0.123 -0.117 -0.333 0.202 O61 N6 #10 C6 #16 C5 32 45 1 1 0 -7.736 0.096 0.000 0.000 0.100 O62 N6 #10 C6 #16 C5 32 45 1 1 0 173.562 0.003 0.000 0.000 0.100 N6 C6 #16 C5 #15 C4 45 1 1 2 0 160.767 0.070 0.000 0.000 0.300 N6 C6 #16 C5 #15 H3 45 1 1 5 0 39.352 0.079 0.000 0.000 0.300 C1 C2 #12 C3 #13 C4 3 1 2 2 0 63.182 -0.806 -0.577 -0.482 -0.427 C1 C2 #12 C3 #13 H2 3 1 2 5 0 -118.449 0.144 0.082 0.000 0.123 C1 C2 #12 C7 #17 H4 3 1 1 5 0 58.553 -0.153 -0.256 0.058 0.000 C1 C2 #12 C7 #17 H5 3 1 1 5 0 178.708 0.000 -0.256 0.058 0.000 C1 C2 #12 C7 #17 H6 3 1 1 5 0 -60.980 -0.146 -0.256 0.058 0.000 C2 C1 #11 O12 #7 H1 1 3 6 24 0 175.723 0.020 -1.166 5.078 -0.545 C2 C3 #13 C4 #14 C5 1 2 2 1 0 -2.057 -0.387 -0.403 12.000 0.000 C3 C2 #12 C7 #17 H4 2 1 1 5 0 -65.636 -0.111 0.321 -0.411 0.144 C3 C2 #12 C7 #17 H5 2 1 1 5 0 54.519 -0.016 0.321 -0.411 0.144 C3 C2 #12 C7 #17 H6 2 1 1 5 0 174.831 0.000 0.321 -0.411 0.144 C3 C4 #14 C5 #15 C6 2 2 1 1 0 -127.415 -0.531 -0.494 0.274 -0.630 C3 C4 #14 C5 #15 H3 2 2 1 5 0 -5.055 -0.029 0.501 -0.410 -0.535 C4 C3 #13 C2 #12 C7 2 2 1 1 0 -173.357 -0.017 -0.494 0.274 -0.630 C5 C4 #14 C3 #13 H2 1 2 2 5 0 179.615 0.001 0.000 12.000 0.000 C7 C2 #12 C3 #13 H2 1 1 2 5 0 5.012 0.427 0.075 0.000 0.358 TOTAL TORSION STRAIN ENERGY = 1.4324 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 71.727 22.552 64.061 -41.510 47.743 1.432 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL4 #2 CL2 #1 4.899 -0.142 0.026 -0.168 2.724 4.089 0.276 CL5 #3 CL2 #1 3.764 -0.168 0.781 -0.948 7.323 4.089 0.276 CL5 #3 CL4 #2 3.468 0.458 2.070 -1.612 2.874 4.089 0.276 CL61 #4 CL4 #2 3.708 -0.108 0.938 -1.046 3.588 4.089 0.276 CL61 #4 CL5 #3 4.453 -0.224 0.091 -0.316 4.652 4.089 0.276 CL62 #5 CL4 #2 3.364 0.964 2.925 -1.961 3.949 4.089 0.276 CL62 #5 CL5 #3 3.266 1.684 4.059 -2.374 6.316 4.089 0.276 O11 #6 CL2 #1 3.446 -0.022 0.502 -0.524 11.776 3.845 0.128 O11 #6 CL61 #4 3.158 0.465 1.388 -0.922 17.111 3.845 0.128 O12 #7 CL2 #1 3.309 0.165 0.891 -0.726 13.978 3.866 0.132 O61 #8 CL5 #3 3.270 0.283 1.112 -0.830 15.084 3.888 0.135 O61 #8 CL61 #4 3.510 -0.042 0.482 -0.524 10.549 3.888 0.135 O61 #8 CL62 #5 3.678 -0.115 0.271 -0.387 10.075 3.888 0.135 O61 #8 O11 #6 3.751 -0.069 0.038 -0.107 25.896 3.559 0.076 O62 #9 CL5 #3 4.441 -0.089 0.024 -0.112 11.150 3.888 0.135 O62 #9 CL61 #4 3.033 1.203 2.550 -1.347 12.182 3.888 0.135 O62 #9 CL62 #5 2.919 2.070 3.793 -1.723 12.651 3.888 0.135 N6 #10 CL4 #2 4.796 -0.078 0.016 -0.094 -7.673 4.059 0.141 N6 #10 CL5 #3 3.373 0.396 1.335 -0.939 -16.874 4.059 0.141 N6 #10 O11 #6 3.924 -0.065 0.045 -0.110 -38.090 3.805 0.067 C1 #11 CL4 #2 4.874 -0.068 0.012 -0.079 -6.222 4.038 0.136 C1 #11 CL5 #3 4.893 -0.066 0.011 -0.077 -12.838 4.038 0.136 C1 #11 CL61 #4 4.182 -0.130 0.087 -0.217 -14.994 4.038 0.136 C2 #12 CL4 #2 4.139 -0.131 0.092 -0.223 -4.071 4.017 0.136 C2 #12 CL5 #3 4.319 -0.116 0.053 -0.169 -10.782 4.017 0.136 C2 #12 CL61 #4 4.710 -0.079 0.017 -0.095 -9.897 4.017 0.136 C3 #13 CL5 #3 3.678 0.005 0.597 -0.592 5.584 4.142 0.136 C3 #13 CL61 #4 3.986 -0.128 0.223 -0.351 6.877 4.142 0.136 C3 #13 CL62 #5 4.915 -0.074 0.014 -0.089 5.590 4.142 0.136 C3 #13 O11 #6 2.921 1.018 1.830 -0.812 13.771 3.916 0.061 C3 #13 O12 #7 3.719 -0.053 0.128 -0.182 12.380 3.936 0.063 C4 #14 CL2 #1 3.325 0.767 1.904 -1.137 -0.039 4.142 0.136 C4 #14 CL61 #4 3.191 1.469 2.948 -1.479 -0.040 4.142 0.136 C4 #14 CL62 #5 3.586 0.109 0.806 -0.697 -0.036 4.142 0.136 C4 #14 O11 #6 3.179 0.277 0.748 -0.471 -0.106 3.916 0.061 C4 #14 O61 #8 4.169 -0.058 0.033 -0.091 -0.074 3.955 0.064 C4 #14 N6 #10 3.929 -0.063 0.124 -0.187 0.090 4.115 0.069 C4 #14 C1 #11 3.278 0.393 0.960 -0.567 0.089 4.095 0.067 C5 #15 CL2 #1 3.473 0.115 0.817 -0.702 -11.706 4.017 0.136 C5 #15 O11 #6 3.082 0.233 0.707 -0.473 -25.876 3.747 0.067 C5 #15 O61 #8 2.700 2.037 3.282 -1.245 -20.164 3.795 0.069 C5 #15 O62 #9 3.692 -0.067 0.098 -0.165 -14.818 3.795 0.069 C5 #15 C1 #11 3.533 -0.005 0.281 -0.285 26.152 3.961 0.068 C5 #15 C2 #12 3.313 0.141 0.558 -0.417 15.513 3.938 0.068 C6 #16 CL4 #2 3.288 0.528 1.526 -0.998 -8.567 4.017 0.136 C6 #16 O11 #6 3.548 -0.057 0.133 -0.190 -43.151 3.747 0.067 C6 #16 C1 #11 4.391 -0.051 0.018 -0.069 40.416 3.961 0.068 C6 #16 C3 #13 3.785 -0.047 0.168 -0.215 -15.349 4.075 0.067 C7 #17 O11 #6 3.659 -0.065 0.090 -0.155 0.000 3.747 0.067 C7 #17 O12 #7 2.764 1.417 2.431 -1.014 0.000 3.771 0.068 C7 #17 C4 #14 3.827 -0.054 0.147 -0.200 0.000 4.075 0.067 H1 #18 O11 #6 2.204 -0.006 0.069 -0.074 -31.493 2.443 0.019 H1 #18 C2 #12 3.249 -0.033 0.037 -0.070 18.463 3.276 0.033 H2 #19 CL2 #1 3.495 -0.043 0.113 -0.156 -3.056 3.713 0.053 H2 #19 CL4 #2 2.658 1.448 2.360 -0.912 -1.931 3.713 0.053 H2 #19 C1 #11 3.287 -0.010 0.096 -0.105 7.378 3.633 0.027 H2 #19 C5 #15 3.534 -0.028 0.035 -0.063 4.464 3.599 0.028 H2 #19 C7 #17 2.503 1.066 1.651 -0.586 0.000 3.599 0.028 H3 #20 CL2 #1 2.844 0.614 1.206 -0.591 0.000 3.713 0.053 H3 #20 CL4 #2 3.693 -0.053 0.056 -0.109 0.000 3.713 0.053 H3 #20 CL61 #4 3.132 0.102 0.420 -0.318 0.000 3.713 0.053 H3 #20 CL62 #5 3.733 -0.052 0.049 -0.101 0.000 3.713 0.053 H3 #20 O11 #6 2.401 0.765 1.308 -0.544 0.000 3.280 0.036 H3 #20 O61 #8 2.323 1.427 2.185 -0.758 0.000 3.368 0.034 H3 #20 N6 #10 2.608 0.824 1.326 -0.502 0.000 3.667 0.028 H3 #20 C1 #11 2.823 0.260 0.542 -0.282 0.000 3.633 0.027 H3 #20 C2 #12 2.862 0.185 0.434 -0.249 0.000 3.599 0.028 H3 #20 C3 #13 2.690 0.754 1.207 -0.453 0.000 3.793 0.025 H4 #21 CL2 #1 3.687 -0.053 0.057 -0.110 0.000 3.713 0.053 H4 #21 O12 #7 2.926 0.010 0.172 -0.162 0.000 3.325 0.035 H4 #21 C1 #11 2.777 0.330 0.643 -0.313 0.000 3.633 0.027 H4 #21 C3 #13 2.802 0.465 0.814 -0.349 0.000 3.793 0.025 H4 #21 H2 #19 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H5 #22 CL2 #1 2.940 0.370 0.848 -0.477 0.000 3.713 0.053 H5 #22 C1 #11 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027 H5 #22 C3 #13 2.723 0.654 1.072 -0.418 0.000 3.793 0.025 H5 #22 C4 #14 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #22 H2 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H6 #23 CL2 #1 2.868 0.544 1.104 -0.560 0.000 3.713 0.053 H6 #23 O12 #7 2.537 0.434 0.841 -0.407 0.000 3.325 0.035 H6 #23 C1 #11 2.813 0.275 0.563 -0.288 0.000 3.633 0.027 H6 #23 C3 #13 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUGLOF RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 5 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20 C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32 O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000 C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800 N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520 O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.29487 Bond Stretching 3.98817 Angle Bending 43.50778 Out-of-Plane Bending 0.05538 Stretch-Bend -2.08337 Bond Torsion Rotatable Bonds 0.62717 Ring Bonds 11.47085 Total Torsion 12.09801 Nonbonded vdW Repulsion 63.49792 vdW Attraction -40.90643 Net vdW 22.59149 Electrostatic -54.86259 RMS gradient = 1.47E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C4 #4 20 20 0 1.568 1.526 0.042 0.435 3.663 C1 #1 C6 #6 20 20 0 1.557 1.526 0.031 0.241 3.663 C1 #1 C9 #9 20 1 0 1.525 1.504 0.021 0.137 4.650 C1 #1 H1 #20 20 5 0 1.092 1.093 -0.001 0.001 4.852 C2 #2 C3 #3 1 1 0 1.560 1.508 0.052 0.751 4.258 C2 #2 C7 #7 1 20 0 1.549 1.504 0.045 0.625 4.650 C2 #2 C9 #9 1 1 0 1.535 1.508 0.027 0.205 4.258 C2 #2 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 C4 #4 1 20 0 1.553 1.504 0.049 0.723 4.650 C3 #3 C10 #10 1 1 0 1.526 1.508 0.018 0.094 4.258 C3 #3 H3 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #4 C5 #5 20 20 0 1.549 1.526 0.023 0.139 3.663 C4 #4 H4 #23 20 5 0 1.090 1.093 -0.003 0.003 4.852 C5 #5 C6 #6 20 20 0 1.525 1.526 -0.001 0.000 3.663 C5 #5 C8 #8 20 20 0 1.550 1.526 0.024 0.149 3.663 C5 #5 H5 #24 20 5 0 1.087 1.093 -0.006 0.013 4.852 C6 #6 C7 #7 20 20 0 1.545 1.526 0.019 0.096 3.663 C6 #6 H6 #25 20 5 0 1.087 1.093 -0.006 0.011 4.852 C7 #7 C8 #8 20 20 0 1.552 1.526 0.026 0.173 3.663 C7 #7 N3 #13 20 45 0 1.481 1.480 0.001 0.001 3.844 C8 #8 C10 #10 20 1 0 1.520 1.504 0.016 0.087 4.650 C8 #8 H7 #26 20 5 0 1.090 1.093 -0.003 0.002 4.852 C9 #9 N1 #11 1 45 0 1.486 1.480 0.006 0.009 3.844 C9 #9 N2 #12 1 45 0 1.490 1.480 0.010 0.030 3.844 C10 #10 H8 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #11 O1 #14 45 32 0 1.237 1.233 0.004 0.010 9.420 N1 #11 O2 #15 45 32 0 1.237 1.233 0.004 0.012 9.420 N2 #12 O3 #16 45 32 0 1.238 1.233 0.005 0.017 9.420 N2 #12 O4 #17 45 32 0 1.238 1.233 0.005 0.017 9.420 N3 #13 O5 #18 45 32 0 1.234 1.233 0.001 0.001 9.420 N3 #13 O6 #19 45 32 0 1.235 1.233 0.002 0.003 9.420 TOTAL BOND STRAIN ENERGY = 3.9882 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 C1 #1 C6 20 20 20 4 87.482 90.294 -2.812 0.203 1.149 C4 C1 #1 C9 20 20 1 0 104.724 113.313 -8.589 0.861 0.502 C4 C1 #1 H1 20 20 5 0 116.553 113.940 2.613 0.083 0.564 C6 C1 #1 C9 20 20 1 0 103.801 113.313 -9.512 1.062 0.502 C6 C1 #1 H1 20 20 5 0 115.978 113.940 2.038 0.051 0.564 C9 C1 #1 H1 1 20 5 0 122.281 114.057 8.224 0.583 0.417 C3 C2 #2 C7 1 1 20 0 97.792 108.659 -10.867 2.844 1.021 C3 C2 #2 C9 1 1 1 0 103.190 109.608 -6.418 0.803 0.851 C3 C2 #2 H2 1 1 5 0 113.841 110.549 3.292 0.148 0.636 C7 C2 #2 C9 20 1 1 0 105.021 108.659 -3.638 0.304 1.021 C7 C2 #2 H2 20 1 5 0 115.286 111.000 4.286 0.276 0.706 C9 C2 #2 H2 1 1 5 0 118.986 110.549 8.437 0.934 0.636 C2 C3 #3 C4 1 1 20 0 99.931 108.659 -8.728 1.809 1.021 C2 C3 #3 C10 1 1 1 0 104.285 109.608 -5.323 0.548 0.851 C2 C3 #3 H3 1 1 5 0 115.394 110.549 4.845 0.316 0.636 C4 C3 #3 C10 20 1 1 0 104.536 108.659 -4.123 0.391 1.021 C4 C3 #3 H3 20 1 5 0 114.422 111.000 3.422 0.177 0.706 C10 C3 #3 H3 1 1 5 0 116.338 110.549 5.789 0.448 0.636 C1 C4 #4 C3 20 20 1 0 106.034 113.313 -7.279 0.613 0.502 C1 C4 #4 C5 20 20 20 4 88.664 90.294 -1.630 0.068 1.149 C1 C4 #4 H4 20 20 5 0 119.051 113.940 5.111 0.311 0.564 C3 C4 #4 C5 1 20 20 0 102.270 113.313 -11.043 1.445 0.502 C3 C4 #4 H4 1 20 5 0 118.511 114.057 4.454 0.176 0.417 C5 C4 #4 H4 20 20 5 0 117.409 113.940 3.469 0.145 0.564 C4 C5 #5 C6 20 20 20 4 89.311 90.294 -0.983 0.024 1.149 C4 C5 #5 C8 20 20 20 0 105.046 108.644 -3.598 0.293 1.008 C4 C5 #5 H5 20 20 5 0 121.105 113.940 7.165 0.603 0.564 C6 C5 #5 C8 20 20 20 4 89.812 90.294 -0.482 0.006 1.149 C6 C5 #5 H5 20 20 5 0 119.791 113.940 5.851 0.406 0.564 C8 C5 #5 H5 20 20 5 0 123.137 113.940 9.197 0.979 0.564 C1 C6 #6 C5 20 20 20 4 89.961 90.294 -0.333 0.003 1.149 C1 C6 #6 C7 20 20 20 0 104.380 108.644 -4.264 0.414 1.008 C1 C6 #6 H6 20 20 5 0 122.717 113.940 8.777 0.894 0.564 C5 C6 #6 C7 20 20 20 4 88.656 90.294 -1.638 0.068 1.149 C5 C6 #6 H6 20 20 5 0 119.131 113.940 5.191 0.321 0.564 C7 C6 #6 H6 20 20 5 0 122.822 113.940 8.882 0.915 0.564 C2 C7 #7 C6 1 20 20 0 103.447 113.313 -9.866 1.145 0.502 C2 C7 #7 C8 1 20 20 0 107.966 113.313 -5.347 0.326 0.502 C2 C7 #7 N3 1 20 45 0 116.775 108.074 8.701 1.764 1.132 C6 C7 #7 C8 20 20 20 4 88.993 90.294 -1.301 0.043 1.149 C6 C7 #7 N3 20 20 45 0 118.958 110.090 8.868 1.752 1.083 C8 C7 #7 N3 20 20 45 0 116.764 110.090 6.674 1.008 1.083 C5 C8 #8 C7 20 20 20 4 87.509 90.294 -2.785 0.199 1.149 C5 C8 #8 C10 20 20 1 0 103.032 113.313 -10.281 1.247 0.502 C5 C8 #8 H7 20 20 5 0 116.635 113.940 2.695 0.088 0.564 C7 C8 #8 C10 20 20 1 0 104.207 113.313 -9.106 0.971 0.502 C7 C8 #8 H7 20 20 5 0 118.683 113.940 4.743 0.269 0.564 C10 C8 #8 H7 1 20 5 0 120.942 114.057 6.885 0.413 0.417 C1 C9 #9 C2 20 1 1 0 97.096 108.659 -11.563 3.234 1.021 C1 C9 #9 N1 20 1 45 0 114.542 106.335 8.207 1.627 1.169 C1 C9 #9 N2 20 1 45 0 114.044 106.335 7.709 1.441 1.169 C2 C9 #9 N1 1 1 45 0 114.413 105.028 9.385 2.160 1.197 C2 C9 #9 N2 1 1 45 0 113.423 105.028 8.395 1.741 1.197 N1 C9 #9 N2 45 1 45 0 103.807 102.088 1.719 0.089 1.391 C3 C10 #10 C8 1 1 20 0 97.031 108.659 -11.628 3.272 1.021 C3 C10 #10 H8 1 1 5 0 112.597 110.549 2.048 0.058 0.636 C3 C10 #10 H9 1 1 5 0 112.648 110.549 2.099 0.061 0.636 C8 C10 #10 H8 20 1 5 0 112.437 111.000 1.437 0.032 0.706 C8 C10 #10 H9 20 1 5 0 111.929 111.000 0.929 0.013 0.706 H8 C10 #10 H9 5 1 5 0 109.752 108.836 0.916 0.009 0.516 C9 N1 #11 O1 1 45 32 0 117.353 118.182 -0.829 0.019 1.260 C9 N1 #11 O2 1 45 32 0 117.489 118.182 -0.693 0.013 1.260 O1 N1 #11 O2 32 45 32 0 125.139 128.036 -2.897 0.275 1.467 C9 N2 #12 O3 1 45 32 0 117.652 118.182 -0.530 0.008 1.260 C9 N2 #12 O4 1 45 32 0 117.580 118.182 -0.602 0.010 1.260 O3 N2 #12 O4 32 45 32 0 124.733 128.036 -3.303 0.359 1.467 C7 N3 #13 O5 20 45 32 0 117.228 118.893 -1.665 0.077 1.245 C7 N3 #13 O6 20 45 32 0 116.808 118.893 -2.085 0.120 1.245 O5 N3 #13 O6 32 45 32 0 125.963 128.036 -2.073 0.140 1.467 TOTAL ANGLE STRAIN ENERGY = 43.5078 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 C1 #1 C6 20 20 20 4 87.482 -2.812 0.042 -0.085 0.283 C6 C1 #1 C4 20 20 20 4 87.482 -2.812 0.031 -0.062 0.283 C4 C1 #1 C9 20 20 1 0 104.724 -8.589 0.042 -0.004 0.004 C9 C1 #1 C4 1 20 20 0 104.724 -8.589 0.021 -0.080 0.179 C4 C1 #1 H1 20 20 5 0 116.553 2.613 0.042 0.022 0.079 H1 C1 #1 C4 5 20 20 0 116.553 2.613 -0.001 -0.001 0.101 C6 C1 #1 C9 20 20 1 0 103.801 -9.512 0.031 -0.003 0.004 C9 C1 #1 C6 1 20 20 0 103.801 -9.512 0.021 -0.088 0.179 C6 C1 #1 H1 20 20 5 0 115.978 2.038 0.031 0.013 0.079 H1 C1 #1 C6 5 20 20 0 115.978 2.038 -0.001 -0.001 0.101 C9 C1 #1 H1 1 20 5 0 122.281 8.224 0.021 0.124 0.290 H1 C1 #1 C9 5 20 1 0 122.281 8.224 -0.001 -0.003 0.098 C3 C2 #2 C7 1 1 20 0 97.792 -10.867 0.052 -0.427 0.300 C7 C2 #2 C3 20 1 1 0 97.792 -10.867 0.045 -0.370 0.300 C3 C2 #2 C9 1 1 1 0 103.190 -6.418 0.052 -0.173 0.206 C9 C2 #2 C3 1 1 1 0 103.190 -6.418 0.027 -0.088 0.206 C3 C2 #2 H2 1 1 5 0 113.841 3.292 0.052 0.098 0.227 H2 C2 #2 C3 5 1 1 0 113.841 3.292 0.000 0.000 0.070 C7 C2 #2 C9 20 1 1 0 105.021 -3.638 0.045 -0.124 0.300 C9 C2 #2 C7 1 1 20 0 105.021 -3.638 0.027 -0.073 0.300 C7 C2 #2 H2 20 1 5 0 115.286 4.286 0.045 0.159 0.327 H2 C2 #2 C7 5 1 20 0 115.286 4.286 0.000 0.000 0.069 C9 C2 #2 H2 1 1 5 0 118.986 8.437 0.027 0.128 0.227 H2 C2 #2 C9 5 1 1 0 118.986 8.437 0.000 0.000 0.070 C2 C3 #3 C4 1 1 20 0 99.931 -8.728 0.052 -0.343 0.300 C4 C3 #3 C2 20 1 1 0 99.931 -8.728 0.049 -0.321 0.300 C2 C3 #3 C10 1 1 1 0 104.285 -5.323 0.052 -0.144 0.206 C10 C3 #3 C2 1 1 1 0 104.285 -5.323 0.018 -0.049 0.206 C2 C3 #3 H3 1 1 5 0 115.394 4.845 0.052 0.144 0.227 H3 C3 #3 C2 5 1 1 0 115.394 4.845 -0.002 -0.001 0.070 C4 C3 #3 C10 20 1 1 0 104.536 -4.123 0.049 -0.152 0.300 C10 C3 #3 C4 1 1 20 0 104.536 -4.123 0.018 -0.055 0.300 C4 C3 #3 H3 20 1 5 0 114.422 3.422 0.049 0.137 0.327 H3 C3 #3 C4 5 1 20 0 114.422 3.422 -0.002 -0.001 0.069 C10 C3 #3 H3 1 1 5 0 116.338 5.789 0.018 0.059 0.227 H3 C3 #3 C10 5 1 1 0 116.338 5.789 -0.002 -0.002 0.070 C1 C4 #4 C3 20 20 1 0 106.034 -7.279 0.042 -0.003 0.004 C3 C4 #4 C1 1 20 20 0 106.034 -7.279 0.049 -0.160 0.179 C1 C4 #4 C5 20 20 20 4 88.664 -1.630 0.042 -0.049 0.283 C5 C4 #4 C1 20 20 20 4 88.664 -1.630 0.023 -0.027 0.283 C1 C4 #4 H4 20 20 5 0 119.051 5.111 0.042 0.043 0.079 H4 C4 #4 C1 5 20 20 0 119.051 5.111 -0.003 -0.004 0.101 C3 C4 #4 C5 1 20 20 0 102.270 -11.043 0.049 -0.242 0.179 C5 C4 #4 C3 20 20 1 0 102.270 -11.043 0.023 -0.003 0.004 C3 C4 #4 H4 1 20 5 0 118.511 4.454 0.049 0.158 0.290 H4 C4 #4 C3 5 20 1 0 118.511 4.454 -0.003 -0.003 0.098 C5 C4 #4 H4 20 20 5 0 117.409 3.469 0.023 0.016 0.079 H4 C4 #4 C5 5 20 20 0 117.409 3.469 -0.003 -0.003 0.101 C4 C5 #5 C6 20 20 20 4 89.311 -0.983 0.023 -0.016 0.283 C6 C5 #5 C4 20 20 20 4 89.311 -0.983 -0.001 0.001 0.283 C4 C5 #5 C8 20 20 20 0 105.046 -3.598 0.023 -0.064 0.300 C8 C5 #5 C4 20 20 20 0 105.046 -3.598 0.024 -0.066 0.300 C4 C5 #5 H5 20 20 5 0 121.105 7.165 0.023 0.033 0.079 H5 C5 #5 C4 5 20 20 0 121.105 7.165 -0.006 -0.011 0.101 C6 C5 #5 C8 20 20 20 4 89.812 -0.482 -0.001 0.000 0.283 C8 C5 #5 C6 20 20 20 4 89.812 -0.482 0.024 -0.008 0.283 C6 C5 #5 H5 20 20 5 0 119.791 5.851 -0.001 -0.001 0.079 H5 C5 #5 C6 5 20 20 0 119.791 5.851 -0.006 -0.009 0.101 C8 C5 #5 H5 20 20 5 0 123.137 9.197 0.024 0.044 0.079 H5 C5 #5 C8 5 20 20 0 123.137 9.197 -0.006 -0.014 0.101 C1 C6 #6 C5 20 20 20 4 89.961 -0.333 0.031 -0.007 0.283 C5 C6 #6 C1 20 20 20 4 89.961 -0.333 -0.001 0.000 0.283 C1 C6 #6 C7 20 20 20 0 104.380 -4.264 0.031 -0.100 0.300 C7 C6 #6 C1 20 20 20 0 104.380 -4.264 0.019 -0.063 0.300 C1 C6 #6 H6 20 20 5 0 122.717 8.777 0.031 0.054 0.079 H6 C6 #6 C1 5 20 20 0 122.717 8.777 -0.006 -0.012 0.101 C5 C6 #6 C7 20 20 20 4 88.656 -1.638 -0.001 0.001 0.283 C7 C6 #6 C5 20 20 20 4 88.656 -1.638 0.019 -0.023 0.283 C5 C6 #6 H6 20 20 5 0 119.131 5.191 -0.001 -0.001 0.079 H6 C6 #6 C5 5 20 20 0 119.131 5.191 -0.006 -0.007 0.101 C7 C6 #6 H6 20 20 5 0 122.822 8.882 0.019 0.034 0.079 H6 C6 #6 C7 5 20 20 0 122.822 8.882 -0.006 -0.013 0.101 C2 C7 #7 C6 1 20 20 0 103.447 -9.866 0.045 -0.201 0.179 C6 C7 #7 C2 20 20 1 0 103.447 -9.866 0.019 -0.002 0.004 C2 C7 #7 C8 1 20 20 0 107.966 -5.347 0.045 -0.109 0.179 C8 C7 #7 C2 20 20 1 0 107.966 -5.347 0.026 -0.001 0.004 C2 C7 #7 N3 1 20 45 0 116.775 8.701 0.045 0.296 0.300 N3 C7 #7 C2 45 20 1 0 116.775 8.701 0.001 0.010 0.300 C6 C7 #7 C8 20 20 20 4 88.993 -1.301 0.019 -0.018 0.283 C8 C7 #7 C6 20 20 20 4 88.993 -1.301 0.026 -0.024 0.283 C6 C7 #7 N3 20 20 45 0 118.958 8.868 0.019 0.130 0.300 N3 C7 #7 C6 45 20 20 0 118.958 8.868 0.001 0.010 0.300 C8 C7 #7 N3 20 20 45 0 116.764 6.674 0.026 0.132 0.300 N3 C7 #7 C8 45 20 20 0 116.764 6.674 0.001 0.007 0.300 C5 C8 #8 C7 20 20 20 4 87.509 -2.785 0.024 -0.048 0.283 C7 C8 #8 C5 20 20 20 4 87.509 -2.785 0.026 -0.052 0.283 C5 C8 #8 C10 20 20 1 0 103.032 -10.281 0.024 -0.003 0.004 C10 C8 #8 C5 1 20 20 0 103.032 -10.281 0.016 -0.076 0.179 C5 C8 #8 H7 20 20 5 0 116.635 2.695 0.024 0.013 0.079 H7 C8 #8 C5 5 20 20 0 116.635 2.695 -0.003 -0.002 0.101 C7 C8 #8 C10 20 20 1 0 104.207 -9.106 0.026 -0.002 0.004 C10 C8 #8 C7 1 20 20 0 104.207 -9.106 0.016 -0.067 0.179 C7 C8 #8 H7 20 20 5 0 118.683 4.743 0.026 0.025 0.079 H7 C8 #8 C7 5 20 20 0 118.683 4.743 -0.003 -0.003 0.101 C10 C8 #8 H7 1 20 5 0 120.942 6.885 0.016 0.082 0.290 H7 C8 #8 C10 5 20 1 0 120.942 6.885 -0.003 -0.004 0.098 C1 C9 #9 C2 20 1 1 0 97.096 -11.563 0.021 -0.180 0.300 C2 C9 #9 C1 1 1 20 0 97.096 -11.563 0.027 -0.232 0.300 C1 C9 #9 N1 20 1 45 0 114.542 8.207 0.021 0.128 0.300 N1 C9 #9 C1 45 1 20 0 114.542 8.207 0.006 0.035 0.300 C1 C9 #9 N2 20 1 45 0 114.044 7.709 0.021 0.120 0.300 N2 C9 #9 C1 45 1 20 0 114.044 7.709 0.010 0.061 0.300 C2 C9 #9 N1 1 1 45 0 114.413 9.385 0.027 0.188 0.300 N1 C9 #9 C2 45 1 1 0 114.413 9.385 0.006 0.041 0.300 C2 C9 #9 N2 1 1 45 0 113.423 8.395 0.027 0.168 0.300 N2 C9 #9 C2 45 1 1 0 113.423 8.395 0.010 0.066 0.300 N1 C9 #9 N2 45 1 45 0 103.807 1.719 0.006 0.007 0.300 N2 C9 #9 N1 45 1 45 0 103.807 1.719 0.010 0.014 0.300 C3 C10 #10 C8 1 1 20 0 97.031 -11.628 0.018 -0.156 0.300 C8 C10 #10 C3 20 1 1 0 97.031 -11.628 0.016 -0.144 0.300 C3 C10 #10 H8 1 1 5 0 112.597 2.048 0.018 0.021 0.227 H8 C10 #10 C3 5 1 1 0 112.597 2.048 0.001 0.000 0.070 C3 C10 #10 H9 1 1 5 0 112.648 2.099 0.018 0.021 0.227 H9 C10 #10 C3 5 1 1 0 112.648 2.099 0.002 0.001 0.070 C8 C10 #10 H8 20 1 5 0 112.437 1.437 0.016 0.019 0.327 H8 C10 #10 C8 5 1 20 0 112.437 1.437 0.001 0.000 0.069 C8 C10 #10 H9 20 1 5 0 111.929 0.929 0.016 0.013 0.327 H9 C10 #10 C8 5 1 20 0 111.929 0.929 0.002 0.000 0.069 H8 C10 #10 H9 5 1 5 0 109.752 0.916 0.001 0.000 0.115 H9 C10 #10 H8 5 1 5 0 109.752 0.916 0.002 0.000 0.115 C9 N1 #11 O1 1 45 32 0 117.353 -0.829 0.006 -0.004 0.300 O1 N1 #11 C9 32 45 1 0 117.353 -0.829 0.004 -0.002 0.300 C9 N1 #11 O2 1 45 32 0 117.489 -0.693 0.006 -0.003 0.300 O2 N1 #11 C9 32 45 1 0 117.489 -0.693 0.004 -0.002 0.300 O1 N1 #11 O2 32 45 32 0 125.139 -2.897 0.004 -0.009 0.300 O2 N1 #11 O1 32 45 32 0 125.139 -2.897 0.004 -0.009 0.300 C9 N2 #12 O3 1 45 32 0 117.652 -0.530 0.010 -0.004 0.300 O3 N2 #12 C9 32 45 1 0 117.652 -0.530 0.005 -0.002 0.300 C9 N2 #12 O4 1 45 32 0 117.580 -0.602 0.010 -0.005 0.300 O4 N2 #12 C9 32 45 1 0 117.580 -0.602 0.005 -0.002 0.300 O3 N2 #12 O4 32 45 32 0 124.733 -3.303 0.005 -0.013 0.300 O4 N2 #12 O3 32 45 32 0 124.733 -3.303 0.005 -0.013 0.300 C7 N3 #13 O5 20 45 32 0 117.228 -1.665 0.001 -0.002 0.300 O5 N3 #13 C7 32 45 20 0 117.228 -1.665 0.001 -0.002 0.300 C7 N3 #13 O6 20 45 32 0 116.808 -2.085 0.001 -0.002 0.300 O6 N3 #13 C7 32 45 20 0 116.808 -2.085 0.002 -0.003 0.300 O5 N3 #13 O6 32 45 32 0 125.963 -2.073 0.001 -0.002 0.300 O6 N3 #13 O5 32 45 32 0 125.963 -2.073 0.002 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0834 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C9 N1 O1 O2 #15 1 45 32 32 -1.359 0.006 0.150 C9 N1 O2 O1 #14 1 45 32 32 1.361 0.006 0.150 O1 N1 O2 C9 #9 32 45 32 1 -1.476 0.007 0.150 C9 N2 O3 O4 #17 1 45 32 32 1.835 0.011 0.150 C9 N2 O4 O3 #16 1 45 32 32 -1.834 0.011 0.150 O3 N2 O4 C9 #9 32 45 32 1 1.978 0.013 0.150 C7 N3 O5 O6 #19 20 45 32 32 -0.318 0.000 0.150 C7 N3 O6 O5 #18 20 45 32 32 0.317 0.000 0.150 O5 N3 O6 C7 #7 32 45 32 20 -0.349 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0554 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C4 #4 C3 #3 C2 20 20 1 1 5 -15.636 0.295 0.000 0.000 0.350 C1 C4 #4 C3 #3 C10 20 20 1 1 0 -123.345 0.347 0.000 0.000 0.350 C1 C4 #4 C3 #3 H3 20 20 1 5 0 108.257 0.328 0.000 0.000 0.361 C1 C4 #4 C5 #5 C6 20 20 20 20 4 16.168 0.000 0.000 0.000 0.000 C1 C4 #4 C5 #5 C8 20 20 20 20 0 105.788 0.174 0.000 0.000 0.200 C1 C4 #4 C5 #5 H5 20 20 20 5 0 -108.796 0.262 -0.057 0.000 0.307 C1 C6 #6 C5 #5 C4 20 20 20 20 4 -16.283 0.000 0.000 0.000 0.000 C1 C6 #6 C5 #5 C8 20 20 20 20 0 -121.333 0.200 0.000 0.000 0.200 C1 C6 #6 C5 #5 H5 20 20 20 5 0 109.764 0.267 -0.057 0.000 0.307 C1 C6 #6 C7 #7 C2 20 20 20 1 5 -1.697 0.236 0.000 0.000 0.236 C1 C6 #6 C7 #7 C8 20 20 20 20 0 106.543 0.176 0.000 0.000 0.200 C1 C6 #6 C7 #7 N3 20 20 20 45 0 -133.125 0.177 0.000 0.000 0.200 C1 C9 #9 C2 #2 C3 20 1 1 1 5 -53.998 -0.328 0.200 -0.800 1.500 C1 C9 #9 C2 #2 C7 20 1 1 20 5 47.952 -0.130 0.200 -0.800 1.500 C1 C9 #9 C2 #2 H2 20 1 1 5 0 178.814 0.000 0.000 0.000 0.300 C1 C9 #9 N1 #11 O1 20 1 45 32 0 -144.409 0.064 0.000 0.000 0.100 C1 C9 #9 N1 #11 O2 20 1 45 32 0 34.059 0.039 0.000 0.000 0.100 C1 C9 #9 N2 #12 O3 20 1 45 32 0 148.688 0.053 0.000 0.000 0.100 C1 C9 #9 N2 #12 O4 20 1 45 32 0 -29.241 0.052 0.000 0.000 0.100 C2 C3 #3 C4 #4 C5 1 1 20 20 0 76.523 0.062 0.000 0.000 0.350 C2 C3 #3 C4 #4 H4 1 1 20 5 0 -152.613 0.151 0.000 0.000 0.350 C2 C3 #3 C10 #10 C8 1 1 1 20 5 -54.237 -0.334 0.200 -0.800 1.500 C2 C3 #3 C10 #10 H8 1 1 1 5 0 63.659 -0.042 0.639 -0.630 0.264 C2 C3 #3 C10 #10 H9 1 1 1 5 0 -171.571 0.003 0.639 -0.630 0.264 C2 C7 #7 C6 #6 C5 1 20 20 20 0 -91.311 -0.020 -0.063 -0.064 0.140 C2 C7 #7 C6 #6 H6 1 20 20 5 0 144.334 0.258 0.067 0.081 0.347 C2 C7 #7 C8 #8 C5 1 20 20 20 0 87.161 -0.037 -0.063 -0.064 0.140 C2 C7 #7 C8 #8 C10 1 20 20 1 5 -15.655 0.199 0.000 0.000 0.236 C2 C7 #7 C8 #8 H7 1 20 20 5 0 -153.650 0.160 0.067 0.081 0.347 C2 C7 #7 N3 #13 O5 1 20 45 32 0 -107.078 0.000 0.000 0.000 0.000 C2 C7 #7 N3 #13 O6 1 20 45 32 0 72.566 0.000 0.000 0.000 0.000 C2 C9 #9 C1 #1 C4 1 1 20 20 5 42.550 0.068 0.000 0.000 0.350 C2 C9 #9 C1 #1 C6 1 1 20 20 5 -48.469 0.031 0.000 0.000 0.350 C2 C9 #9 C1 #1 H1 1 1 20 5 0 178.006 0.001 0.000 0.000 0.350 C2 C9 #9 N1 #11 O1 1 1 45 32 0 -33.531 0.041 0.000 0.000 0.100 C2 C9 #9 N1 #11 O2 1 1 45 32 0 144.937 0.063 0.000 0.000 0.100 C2 C9 #9 N2 #12 O3 1 1 45 32 0 38.769 0.028 0.000 0.000 0.100 C2 C9 #9 N2 #12 O4 1 1 45 32 0 -139.161 0.077 0.000 0.000 0.100 C3 C2 #2 C7 #7 C6 1 1 20 20 0 76.871 0.064 0.000 0.000 0.350 C3 C2 #2 C7 #7 C8 1 1 20 20 5 -16.485 0.289 0.000 0.000 0.350 C3 C2 #2 C7 #7 N3 1 1 20 45 0 -150.421 0.171 0.000 0.000 0.350 C3 C2 #2 C9 #9 N1 1 1 1 45 0 -175.073 0.005 0.000 0.000 0.300 C3 C2 #2 C9 #9 N2 1 1 1 45 0 66.094 0.008 0.000 0.000 0.300 C3 C4 #4 C1 #1 C6 1 20 20 20 0 86.545 -0.040 -0.063 -0.064 0.140 C3 C4 #4 C1 #1 C9 1 20 20 1 5 -17.066 0.192 0.000 0.000 0.236 C3 C4 #4 C1 #1 H1 1 20 20 5 0 -155.540 0.141 0.067 0.081 0.347 C3 C4 #4 C5 #5 C6 1 20 20 20 0 -89.954 -0.026 -0.063 -0.064 0.140 C3 C4 #4 C5 #5 C8 1 20 20 20 5 -0.334 0.236 0.000 0.000 0.236 C3 C4 #4 C5 #5 H5 1 20 20 5 0 145.082 0.250 0.067 0.081 0.347 C3 C10 #10 C8 #8 C5 1 1 20 20 5 -49.513 0.026 0.000 0.000 0.350 C3 C10 #10 C8 #8 C7 1 1 20 20 5 41.207 0.078 0.000 0.000 0.350 C3 C10 #10 C8 #8 H7 1 1 20 5 0 178.012 0.001 0.000 0.000 0.350 C4 C1 #1 C6 #6 C5 20 20 20 20 4 16.096 0.000 0.000 0.000 0.000 C4 C1 #1 C6 #6 C7 20 20 20 20 0 -72.507 0.021 0.000 0.000 0.200 C4 C1 #1 C6 #6 H6 20 20 20 5 0 141.417 0.214 -0.057 0.000 0.307 C4 C1 #1 C9 #9 N1 20 20 1 45 0 163.528 0.061 0.000 0.000 0.350 C4 C1 #1 C9 #9 N2 20 20 1 45 0 -77.066 0.065 0.000 0.000 0.350 C4 C3 #3 C2 #2 C7 20 1 1 20 0 -64.009 0.003 0.000 0.000 0.300 C4 C3 #3 C2 #2 C9 20 1 1 1 5 43.494 0.057 0.200 -0.800 1.500 C4 C3 #3 C2 #2 H2 20 1 1 5 0 173.864 0.008 0.000 0.000 0.300 C4 C3 #3 C10 #10 C8 20 1 1 20 5 50.233 -0.213 0.200 -0.800 1.500 C4 C3 #3 C10 #10 H8 20 1 1 5 0 168.128 0.028 0.000 0.000 0.300 C4 C3 #3 C10 #10 H9 20 1 1 5 0 -67.101 0.010 0.000 0.000 0.300 C4 C5 #5 C6 #6 C7 20 20 20 20 0 88.102 0.090 0.000 0.000 0.200 C4 C5 #5 C6 #6 H6 20 20 20 5 0 -144.480 0.192 -0.057 0.000 0.307 C4 C5 #5 C8 #8 C7 20 20 20 20 0 -72.353 0.020 0.000 0.000 0.200 C4 C5 #5 C8 #8 C10 20 20 20 1 5 31.656 0.108 0.000 0.000 0.236 C4 C5 #5 C8 #8 H7 20 20 20 5 0 166.607 0.035 -0.057 0.000 0.307 C5 C4 #4 C1 #1 C6 20 20 20 20 4 -15.840 0.000 0.000 0.000 0.000 C5 C4 #4 C1 #1 C9 20 20 20 1 0 -119.451 0.075 -0.063 -0.064 0.140 C5 C4 #4 C1 #1 H1 20 20 20 5 0 102.075 0.222 -0.057 0.000 0.307 C5 C4 #4 C3 #3 C10 20 20 1 1 5 -31.186 0.164 0.000 0.000 0.350 C5 C4 #4 C3 #3 H3 20 20 1 5 0 -159.583 0.094 0.000 0.000 0.361 C5 C6 #6 C1 #1 C9 20 20 20 1 0 120.643 0.077 -0.063 -0.064 0.140 C5 C6 #6 C1 #1 H1 20 20 20 5 0 -102.349 0.224 -0.057 0.000 0.307 C5 C6 #6 C7 #7 C8 20 20 20 20 4 16.928 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 N3 20 20 20 45 0 137.260 0.162 0.000 0.000 0.200 C5 C8 #8 C7 #7 C6 20 20 20 20 4 -16.656 0.000 0.000 0.000 0.000 C5 C8 #8 C7 #7 N3 20 20 20 45 0 -138.897 0.155 0.000 0.000 0.200 C5 C8 #8 C10 #10 H8 20 20 1 5 0 -167.534 0.037 0.000 0.000 0.361 C5 C8 #8 C10 #10 H9 20 20 1 5 0 68.385 0.017 0.000 0.000 0.361 C6 C1 #1 C4 #4 H4 20 20 20 5 0 -136.757 0.244 -0.057 0.000 0.307 C6 C1 #1 C9 #9 N1 20 20 1 45 0 72.509 0.036 0.000 0.000 0.350 C6 C1 #1 C9 #9 N2 20 20 1 45 0 -168.084 0.033 0.000 0.000 0.350 C6 C5 #5 C4 #4 H4 20 20 20 5 0 138.515 0.233 -0.057 0.000 0.307 C6 C5 #5 C8 #8 C7 20 20 20 20 4 16.883 0.000 0.000 0.000 0.000 C6 C5 #5 C8 #8 C10 20 20 20 1 0 120.892 0.077 -0.063 -0.064 0.140 C6 C5 #5 C8 #8 H7 20 20 20 5 0 -104.157 0.236 -0.057 0.000 0.307 C6 C7 #7 C2 #2 C9 20 20 1 1 5 -29.101 0.183 0.000 0.000 0.350 C6 C7 #7 C2 #2 H2 20 20 1 5 0 -162.076 0.074 0.000 0.000 0.361 C6 C7 #7 C8 #8 C10 20 20 20 1 0 -119.471 0.075 -0.063 -0.064 0.140 C6 C7 #7 C8 #8 H7 20 20 20 5 0 102.533 0.225 -0.057 0.000 0.307 C6 C7 #7 N3 #13 O5 20 20 45 32 0 18.156 0.000 0.000 0.000 0.000 C6 C7 #7 N3 #13 O6 20 20 45 32 0 -162.200 0.000 0.000 0.000 0.000 C7 C2 #2 C3 #3 C10 20 1 1 1 5 43.901 0.038 0.200 -0.800 1.500 C7 C2 #2 C3 #3 H3 20 1 1 5 0 172.779 0.011 0.000 0.000 0.300 C7 C2 #2 C9 #9 N1 20 1 1 45 0 -73.123 0.034 0.000 0.000 0.300 C7 C2 #2 C9 #9 N2 20 1 1 45 0 168.044 0.028 0.000 0.000 0.300 C7 C6 #6 C1 #1 C9 20 20 20 1 5 32.040 0.105 0.000 0.000 0.236 C7 C6 #6 C1 #1 H1 20 20 20 5 0 169.048 0.024 -0.057 0.000 0.307 C7 C6 #6 C5 #5 C8 20 20 20 20 4 -16.948 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H5 20 20 20 5 0 -145.851 0.182 -0.057 0.000 0.307 C7 C8 #8 C5 #5 H5 20 20 20 5 0 143.125 0.202 -0.057 0.000 0.307 C7 C8 #8 C10 #10 H8 20 20 1 5 0 -76.813 0.066 0.000 0.000 0.361 C7 C8 #8 C10 #10 H9 20 20 1 5 0 159.105 0.098 0.000 0.000 0.361 C8 C5 #5 C4 #4 H4 20 20 20 5 0 -131.865 0.269 -0.057 0.000 0.307 C8 C5 #5 C6 #6 H6 20 20 20 5 0 110.470 0.270 -0.057 0.000 0.307 C8 C7 #7 C2 #2 C9 20 20 1 1 0 -122.457 0.349 0.000 0.000 0.350 C8 C7 #7 C2 #2 H2 20 20 1 5 0 104.568 0.305 0.000 0.000 0.361 C8 C7 #7 C6 #6 H6 20 20 20 5 0 -107.427 0.255 -0.057 0.000 0.307 C8 C7 #7 N3 #13 O5 20 20 45 32 0 123.025 0.000 0.000 0.000 0.000 C8 C7 #7 N3 #13 O6 20 20 45 32 0 -57.332 0.000 0.000 0.000 0.000 C8 C10 #10 C3 #3 H3 20 1 1 5 0 177.458 0.001 0.000 0.000 0.300 C9 C1 #1 C4 #4 H4 1 20 20 5 0 119.632 0.425 0.067 0.081 0.347 C9 C1 #1 C6 #6 H6 1 20 20 5 0 -114.036 0.426 0.067 0.081 0.347 C9 C2 #2 C3 #3 C10 1 1 1 1 0 151.404 0.316 0.103 0.681 0.332 C9 C2 #2 C3 #3 H3 1 1 1 5 0 -79.718 -0.169 0.639 -0.630 0.264 C9 C2 #2 C7 #7 N3 1 1 20 45 0 103.606 0.289 0.000 0.000 0.350 C10 C3 #3 C2 #2 H2 1 1 1 5 0 -78.226 -0.163 0.639 -0.630 0.264 C10 C3 #3 C4 #4 H4 1 1 20 5 0 99.678 0.260 0.000 0.000 0.350 C10 C8 #8 C5 #5 H5 1 20 20 5 0 -112.866 0.424 0.067 0.081 0.347 C10 C8 #8 C7 #7 N3 1 20 20 45 0 118.287 0.200 0.000 0.000 0.200 N1 C9 #9 C1 #1 H1 45 1 20 5 0 -61.016 0.000 0.000 0.000 0.350 N1 C9 #9 C2 #2 H2 45 1 1 5 0 57.739 0.001 0.000 0.000 0.300 N1 C9 #9 N2 #12 O3 45 1 45 32 0 -86.002 0.040 0.000 0.000 0.100 N1 C9 #9 N2 #12 O4 45 1 45 32 0 96.069 0.066 0.000 0.000 0.100 N2 C9 #9 C1 #1 H1 45 1 20 5 0 58.390 0.001 0.000 0.000 0.350 N2 C9 #9 C2 #2 H2 45 1 1 5 0 -61.094 0.000 0.000 0.000 0.300 N2 C9 #9 N1 #11 O1 45 1 45 32 0 90.600 0.052 0.000 0.000 0.100 N2 C9 #9 N1 #11 O2 45 1 45 32 0 -90.932 0.052 0.000 0.000 0.100 N3 C7 #7 C2 #2 H2 45 20 1 5 0 -29.368 0.181 0.000 0.000 0.350 N3 C7 #7 C6 #6 H6 45 20 20 5 0 12.906 0.178 0.000 0.000 0.200 N3 C7 #7 C8 #8 H7 45 20 20 5 0 -19.708 0.151 0.000 0.000 0.200 H1 C1 #1 C4 #4 H4 5 20 20 5 0 -18.842 0.329 0.000 0.000 0.424 H1 C1 #1 C6 #6 H6 5 20 20 5 0 22.972 0.288 0.000 0.000 0.424 H2 C2 #2 C3 #3 H3 5 1 1 5 0 50.652 -0.578 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 20 5 0 -28.719 0.184 0.000 0.000 0.344 H3 C3 #3 C10 #10 H8 5 1 1 5 0 -64.646 -0.924 0.284 -1.386 0.314 H3 C3 #3 C10 #10 H9 5 1 1 5 0 60.125 -0.829 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H5 5 20 20 5 0 13.551 0.373 0.000 0.000 0.424 H5 C5 #5 C6 #6 H6 5 20 20 5 0 -18.433 0.333 0.000 0.000 0.424 H5 C5 #5 C8 #8 H7 5 20 20 5 0 22.085 0.297 0.000 0.000 0.424 H7 C8 #8 C10 #10 H8 5 20 1 5 0 59.991 0.000 0.000 0.000 0.344 H7 C8 #8 C10 #10 H9 5 20 1 5 0 -64.090 0.004 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 12.0980 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -31.644 22.591 63.498 -40.906 -54.863 0.627 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C2 #2 2.863 1.558 2.623 -1.065 0.000 3.938 0.068 C6 #6 C3 #3 2.844 1.686 2.798 -1.112 0.000 3.938 0.068 C7 #7 C4 #4 2.606 4.242 6.179 -1.938 0.000 3.938 0.068 C8 #8 C1 #1 3.106 0.510 1.143 -0.632 0.000 3.938 0.068 C9 #9 C5 #5 3.241 0.235 0.715 -0.480 0.000 3.938 0.068 C9 #9 C8 #8 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068 C10 #10 C1 #1 3.537 -0.015 0.258 -0.273 0.000 3.938 0.068 C10 #10 C6 #6 3.226 0.260 0.755 -0.496 0.000 3.938 0.068 C10 #10 C9 #9 3.678 -0.052 0.160 -0.212 0.000 3.938 0.068 N1 #11 C3 #3 3.809 -0.064 0.124 -0.187 0.000 3.984 0.070 N1 #11 C4 #4 3.810 -0.064 0.123 -0.187 0.000 3.984 0.070 N1 #11 C5 #5 4.277 -0.060 0.028 -0.088 0.000 3.984 0.070 N1 #11 C6 #6 3.033 0.888 1.705 -0.817 0.000 3.984 0.070 N1 #11 C7 #7 3.065 0.765 1.529 -0.763 15.409 3.984 0.070 N1 #11 C8 #8 4.487 -0.049 0.015 -0.064 0.000 3.984 0.070 N2 #12 C3 #3 2.943 1.323 2.315 -0.992 0.000 3.984 0.070 N2 #12 C4 #4 3.104 0.637 1.342 -0.705 0.000 3.984 0.070 N2 #12 C5 #5 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070 N2 #12 C6 #6 3.799 -0.063 0.127 -0.190 0.000 3.984 0.070 N2 #12 C7 #7 3.809 -0.064 0.123 -0.187 12.441 3.984 0.070 N2 #12 C10 #10 4.427 -0.052 0.018 -0.070 0.000 3.984 0.070 N3 #13 C1 #1 3.694 -0.048 0.180 -0.228 0.000 3.984 0.070 N3 #13 C3 #3 3.686 -0.046 0.185 -0.232 0.000 3.984 0.070 N3 #13 C4 #4 4.083 -0.068 0.051 -0.119 0.000 3.984 0.070 N3 #13 C5 #5 3.445 0.059 0.419 -0.360 0.000 3.984 0.070 N3 #13 C9 #9 3.421 0.078 0.454 -0.376 27.542 3.984 0.070 N3 #13 C10 #10 3.534 0.004 0.309 -0.305 0.000 3.984 0.070 N3 #13 N1 #11 3.453 0.086 0.479 -0.393 60.580 4.028 0.072 O1 #14 C1 #1 3.582 -0.058 0.143 -0.201 0.000 3.795 0.069 O1 #14 C2 #2 2.798 1.339 2.331 -0.992 0.000 3.795 0.069 O1 #14 C3 #3 4.281 -0.048 0.014 -0.063 0.000 3.795 0.069 O1 #14 C6 #6 3.797 -0.069 0.068 -0.137 0.000 3.795 0.069 O1 #14 C7 #7 3.355 0.010 0.318 -0.308 -12.222 3.795 0.069 O1 #14 N2 #12 3.024 0.564 1.235 -0.671 -33.700 3.850 0.070 O1 #14 N3 #13 3.304 0.079 0.458 -0.379 -41.132 3.850 0.070 O2 #15 C1 #1 2.800 1.323 2.309 -0.986 0.000 3.795 0.069 O2 #15 C2 #2 3.593 -0.060 0.138 -0.197 0.000 3.795 0.069 O2 #15 C4 #4 4.314 -0.047 0.013 -0.059 0.000 3.795 0.069 O2 #15 C6 #6 3.339 0.019 0.337 -0.318 0.000 3.795 0.069 O2 #15 C7 #7 3.843 -0.068 0.059 -0.127 -10.689 3.795 0.069 O2 #15 N2 #12 3.028 0.550 1.214 -0.664 -33.647 3.850 0.070 O2 #15 N3 #13 4.204 -0.056 0.022 -0.079 -32.435 3.850 0.070 O3 #16 C1 #1 3.601 -0.060 0.134 -0.194 0.000 3.795 0.069 O3 #16 C2 #2 2.817 1.230 2.181 -0.951 0.000 3.795 0.069 O3 #16 C3 #3 3.262 0.074 0.443 -0.369 0.000 3.795 0.069 O3 #16 C4 #4 3.910 -0.067 0.047 -0.114 0.000 3.795 0.069 O3 #16 C7 #7 4.308 -0.047 0.013 -0.060 -9.548 3.795 0.069 O3 #16 N1 #11 2.986 0.682 1.408 -0.727 -34.114 3.850 0.070 O3 #16 O1 #14 3.202 0.010 0.349 -0.339 27.608 3.620 0.076 O3 #16 O2 #15 3.886 -0.065 0.030 -0.096 22.816 3.620 0.076 O4 #17 C1 #1 2.772 1.499 2.551 -1.052 0.000 3.795 0.069 O4 #17 C2 #2 3.560 -0.055 0.154 -0.210 0.000 3.795 0.069 O4 #17 C3 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069 O4 #17 C4 #4 3.373 0.001 0.299 -0.298 0.000 3.795 0.069 O4 #17 C6 #6 4.276 -0.048 0.015 -0.063 0.000 3.795 0.069 O4 #17 N1 #11 3.077 0.423 1.022 -0.600 -33.124 3.850 0.070 O4 #17 O1 #14 3.977 -0.060 0.022 -0.082 22.297 3.620 0.076 O4 #17 O2 #15 3.326 -0.044 0.221 -0.265 26.597 3.620 0.076 O5 #18 C1 #1 3.960 -0.065 0.040 -0.104 0.000 3.795 0.069 O5 #18 C2 #2 3.397 -0.010 0.274 -0.284 0.000 3.795 0.069 O5 #18 C5 #5 4.010 -0.062 0.034 -0.096 0.000 3.795 0.069 O5 #18 C6 #6 2.832 1.146 2.063 -0.917 0.000 3.795 0.069 O5 #18 C8 #8 3.510 -0.046 0.184 -0.230 0.000 3.795 0.069 O5 #18 C9 #9 3.773 -0.069 0.074 -0.143 -21.696 3.795 0.069 O5 #18 N1 #11 3.373 0.028 0.359 -0.331 -40.346 3.850 0.070 O5 #18 O1 #14 3.248 -0.015 0.295 -0.310 27.230 3.620 0.076 O5 #18 O2 #15 3.818 -0.069 0.038 -0.108 23.215 3.620 0.076 O6 #19 C2 #2 3.115 0.254 0.752 -0.498 0.000 3.795 0.069 O6 #19 C3 #3 4.092 -0.058 0.026 -0.084 0.000 3.795 0.069 O6 #19 C5 #5 4.229 -0.051 0.017 -0.068 0.000 3.795 0.069 O6 #19 C6 #6 3.694 -0.067 0.097 -0.165 0.000 3.795 0.069 O6 #19 C8 #8 2.997 0.509 1.148 -0.639 0.000 3.795 0.069 O6 #19 C9 #9 4.265 -0.049 0.015 -0.064 -19.226 3.795 0.069 O6 #19 C10 #10 3.640 -0.064 0.117 -0.181 0.000 3.795 0.069 O6 #19 N1 #11 4.367 -0.048 0.013 -0.061 -31.265 3.850 0.070 O6 #19 O1 #14 3.964 -0.061 0.023 -0.084 22.368 3.620 0.076 H1 #20 C2 #2 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H1 #20 C3 #3 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H1 #20 C5 #5 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H1 #20 C7 #7 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H1 #20 N1 #11 2.982 0.122 0.334 -0.212 0.000 3.667 0.028 H1 #20 N2 #12 2.960 0.141 0.364 -0.223 0.000 3.667 0.028 H1 #20 O2 #15 2.800 0.096 0.325 -0.229 0.000 3.368 0.034 H1 #20 O4 #17 2.752 0.139 0.395 -0.256 0.000 3.368 0.034 H2 #21 C1 #1 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #21 C4 #4 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028 H2 #21 C5 #5 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028 H2 #21 C6 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H2 #21 C8 #8 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H2 #21 C10 #10 2.871 0.176 0.419 -0.244 0.000 3.599 0.028 H2 #21 N1 #11 2.922 0.176 0.419 -0.242 0.000 3.667 0.028 H2 #21 N2 #12 2.929 0.169 0.408 -0.238 0.000 3.667 0.028 H2 #21 N3 #13 2.766 0.401 0.746 -0.345 0.000 3.667 0.028 H2 #21 O1 #14 2.718 0.175 0.453 -0.277 0.000 3.368 0.034 H2 #21 O3 #16 2.753 0.138 0.393 -0.256 0.000 3.368 0.034 H2 #21 O5 #18 3.665 -0.028 0.012 -0.040 0.000 3.368 0.034 H2 #21 O6 #19 2.918 0.026 0.202 -0.175 0.000 3.368 0.034 H3 #22 C1 #1 3.184 0.004 0.128 -0.125 0.000 3.599 0.028 H3 #22 C5 #5 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H3 #22 C6 #6 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 H3 #22 C7 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H3 #22 C8 #8 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H3 #22 C9 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028 H3 #22 N2 #12 2.839 0.278 0.569 -0.291 0.000 3.667 0.028 H3 #22 O3 #16 2.883 0.043 0.232 -0.190 0.000 3.368 0.034 H3 #22 O4 #17 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034 H3 #22 H2 #21 2.612 0.006 0.106 -0.100 0.000 2.970 0.022 H4 #23 C2 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H4 #23 C6 #6 3.099 0.028 0.176 -0.149 0.000 3.599 0.028 H4 #23 C7 #7 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028 H4 #23 C8 #8 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H4 #23 C9 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H4 #23 C10 #10 3.099 0.028 0.176 -0.148 0.000 3.599 0.028 H4 #23 N2 #12 3.544 -0.027 0.043 -0.069 0.000 3.667 0.028 H4 #23 O4 #17 3.482 -0.033 0.022 -0.055 0.000 3.368 0.034 H4 #23 H1 #20 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H4 #23 H3 #22 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H5 #24 C1 #1 2.927 0.124 0.338 -0.215 0.000 3.599 0.028 H5 #24 C3 #3 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H5 #24 C7 #7 3.131 0.017 0.156 -0.139 0.000 3.599 0.028 H5 #24 C10 #10 3.203 0.000 0.120 -0.120 0.000 3.599 0.028 H5 #24 H4 #23 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H6 #25 C2 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H6 #25 C4 #4 3.137 0.016 0.153 -0.137 0.000 3.599 0.028 H6 #25 C8 #8 2.922 0.128 0.346 -0.217 0.000 3.599 0.028 H6 #25 C9 #9 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028 H6 #25 N1 #11 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028 H6 #25 N3 #13 2.888 0.214 0.475 -0.261 0.000 3.667 0.028 H6 #25 O2 #15 3.427 -0.034 0.028 -0.062 0.000 3.368 0.034 H6 #25 O5 #18 2.677 0.228 0.533 -0.305 0.000 3.368 0.034 H6 #25 H1 #20 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022 H6 #25 H5 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022 H7 #26 C2 #2 3.483 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #26 C3 #3 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H7 #26 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #26 C6 #6 2.853 0.194 0.447 -0.253 0.000 3.599 0.028 H7 #26 N3 #13 2.794 0.349 0.672 -0.323 0.000 3.667 0.028 H7 #26 O5 #18 3.641 -0.029 0.013 -0.041 0.000 3.368 0.034 H7 #26 O6 #19 3.006 -0.003 0.142 -0.145 0.000 3.368 0.034 H7 #26 H5 #24 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H8 #27 C2 #2 2.718 0.399 0.745 -0.346 0.000 3.599 0.028 H8 #27 C4 #4 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H8 #27 C5 #5 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028 H8 #27 C7 #7 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H8 #27 N3 #13 3.564 -0.027 0.040 -0.067 0.000 3.667 0.028 H8 #27 O6 #19 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034 H8 #27 H2 #21 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H8 #27 H3 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H8 #27 H7 #26 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H9 #28 C2 #2 3.430 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #28 C4 #4 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H9 #28 C5 #5 2.716 0.403 0.751 -0.348 0.000 3.599 0.028 H9 #28 C7 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H9 #28 H3 #22 2.628 0.003 0.098 -0.096 0.000 2.970 0.022 H9 #28 H4 #23 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #28 H7 #26 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUJYUB10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37 C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9 H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150 C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447 C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513 H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 77.34274 Bond Stretching 2.45901 Angle Bending 6.13743 Out-of-Plane Bending 0.01622 Stretch-Bend 1.22850 Bond Torsion Rotatable Bonds 7.92802 Ring Bonds 0.09456 Total Torsion 8.02258 Nonbonded vdW Repulsion 51.89356 vdW Attraction -25.25158 Net vdW 26.64198 Electrostatic 32.83702 RMS gradient = 1.42E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C7 #9 15 3 0 1.759 1.748 0.011 0.029 3.536 S1 #1 C8 #10 15 1 0 1.807 1.805 0.002 0.001 2.893 O1 #2 N2 #12 6 9 0 1.399 1.395 0.004 0.005 4.491 O1 #2 H1 #13 6 21 0 0.978 0.972 0.006 0.017 7.794 C1 #3 C2 #4 37 37 0 1.389 1.374 0.015 0.082 5.573 C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.306 5.573 C1 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.010 5.306 C2 #4 C3 #5 37 37 0 1.385 1.374 0.011 0.050 5.573 C2 #4 H3 #15 37 5 0 1.090 1.084 0.006 0.012 5.306 C3 #5 C4 #6 37 37 0 1.389 1.374 0.015 0.089 5.573 C3 #5 H4 #16 37 5 0 1.089 1.084 0.005 0.009 5.306 C4 #6 N1 #11 37 58 0 1.355 1.326 0.029 0.438 7.432 C4 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.005 5.306 C5 #7 N1 #11 1 58 0 1.478 1.451 0.027 0.222 4.329 C5 #7 H6 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H8 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #8 C7 #9 37 3 1 1.490 1.457 0.033 0.338 4.488 C6 #8 N1 #11 37 58 0 1.365 1.326 0.039 0.762 7.432 C7 #9 N2 #12 3 9 0 1.301 1.290 0.011 0.085 10.077 C8 #10 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.4590 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 100.175 97.326 2.849 0.231 1.325 N2 O1 #2 H1 9 6 21 0 104.010 101.592 2.418 0.141 1.115 C2 C1 #3 C6 37 37 37 0 119.987 119.977 0.010 0.000 0.669 C2 C1 #3 H2 37 37 5 0 119.023 120.571 -1.548 0.030 0.563 C6 C1 #3 H2 37 37 5 0 120.977 120.571 0.406 0.002 0.563 C1 C2 #4 C3 37 37 37 0 119.120 119.977 -0.857 0.011 0.669 C1 C2 #4 H3 37 37 5 0 120.390 120.571 -0.181 0.000 0.563 C3 C2 #4 H3 37 37 5 0 120.486 120.571 -0.085 0.000 0.563 C2 C3 #5 C4 37 37 37 0 119.520 119.977 -0.457 0.003 0.669 C2 C3 #5 H4 37 37 5 0 120.180 120.571 -0.391 0.002 0.563 C4 C3 #5 H4 37 37 5 0 120.300 120.571 -0.271 0.001 0.563 C3 C4 #6 N1 37 37 58 0 121.318 120.052 1.266 0.035 1.014 C3 C4 #6 H5 37 37 5 0 120.882 120.571 0.311 0.001 0.563 N1 C4 #6 H5 58 37 5 0 117.800 113.316 4.484 0.298 0.699 N1 C5 #7 H6 58 1 5 0 109.372 105.481 3.891 0.242 0.750 N1 C5 #7 H7 58 1 5 0 108.098 105.481 2.617 0.111 0.750 N1 C5 #7 H8 58 1 5 0 109.350 105.481 3.869 0.239 0.750 H6 C5 #7 H7 5 1 5 0 112.692 108.836 3.856 0.164 0.516 H6 C5 #7 H8 5 1 5 0 107.890 108.836 -0.946 0.010 0.516 H7 C5 #7 H8 5 1 5 0 109.404 108.836 0.568 0.004 0.516 C1 C6 #8 C7 37 37 3 1 120.475 114.475 6.000 0.603 0.798 C1 C6 #8 N1 37 37 58 0 119.884 120.052 -0.168 0.001 1.014 C7 C6 #8 N1 3 37 58 1 119.580 111.566 8.014 1.507 1.134 S1 C7 #9 C6 15 3 37 1 115.468 113.305 2.163 0.105 1.037 S1 C7 #9 N2 15 3 9 0 125.877 119.679 6.198 0.835 1.036 C6 C7 #9 N2 37 3 9 1 118.654 119.569 -0.915 0.018 0.997 S1 C8 #10 H9 15 1 5 0 109.064 109.609 -0.545 0.004 0.576 S1 C8 #10 H10 15 1 5 0 110.393 109.609 0.784 0.008 0.576 S1 C8 #10 H11 15 1 5 0 111.414 109.609 1.805 0.041 0.576 H9 C8 #10 H10 5 1 5 0 108.435 108.836 -0.401 0.002 0.516 H9 C8 #10 H11 5 1 5 0 108.185 108.836 -0.651 0.005 0.516 H10 C8 #10 H11 5 1 5 0 109.275 108.836 0.439 0.002 0.516 C4 N1 #11 C5 37 58 1 0 118.025 119.236 -1.211 0.033 1.003 C4 N1 #11 C6 37 58 37 0 120.165 122.710 -2.545 0.144 0.996 C5 N1 #11 C6 1 58 37 0 121.808 119.236 2.572 0.143 1.003 O1 N2 #12 C7 6 9 3 0 112.791 106.872 5.919 1.162 1.579 TOTAL ANGLE STRAIN ENERGY = 6.1374 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 100.175 2.849 0.011 0.023 0.300 C8 S1 #1 C7 1 15 3 0 100.175 2.849 0.002 0.004 0.300 N2 O1 #2 H1 9 6 21 0 104.010 2.418 0.004 0.007 0.300 H1 O1 #2 N2 21 6 9 0 104.010 2.418 0.006 0.003 0.100 C2 C1 #3 C6 37 37 37 0 119.987 0.010 0.015 0.000 -0.411 C6 C1 #3 C2 37 37 37 0 119.987 0.010 0.028 0.000 -0.411 C2 C1 #3 H2 37 37 5 0 119.023 -1.548 0.015 -0.014 0.250 H2 C1 #3 C2 5 37 37 0 119.023 -1.548 0.005 -0.006 0.279 C6 C1 #3 H2 37 37 5 0 120.977 0.406 0.028 0.007 0.250 H2 C1 #3 C6 5 37 37 0 120.977 0.406 0.005 0.001 0.279 C1 C2 #4 C3 37 37 37 0 119.120 -0.857 0.015 0.013 -0.411 C3 C2 #4 C1 37 37 37 0 119.120 -0.857 0.011 0.010 -0.411 C1 C2 #4 H3 37 37 5 0 120.390 -0.181 0.015 -0.002 0.250 H3 C2 #4 C1 5 37 37 0 120.390 -0.181 0.006 -0.001 0.279 C3 C2 #4 H3 37 37 5 0 120.486 -0.085 0.011 -0.001 0.250 H3 C2 #4 C3 5 37 37 0 120.486 -0.085 0.006 0.000 0.279 C2 C3 #5 C4 37 37 37 0 119.520 -0.457 0.011 0.005 -0.411 C4 C3 #5 C2 37 37 37 0 119.520 -0.457 0.015 0.007 -0.411 C2 C3 #5 H4 37 37 5 0 120.180 -0.391 0.011 -0.003 0.250 H4 C3 #5 C2 5 37 37 0 120.180 -0.391 0.005 -0.001 0.279 C4 C3 #5 H4 37 37 5 0 120.300 -0.271 0.015 -0.003 0.250 H4 C3 #5 C4 5 37 37 0 120.300 -0.271 0.005 -0.001 0.279 C3 C4 #6 N1 37 37 58 0 121.318 1.266 0.015 0.014 0.300 N1 C4 #6 C3 58 37 37 0 121.318 1.266 0.029 0.028 0.300 C3 C4 #6 H5 37 37 5 0 120.882 0.311 0.015 0.003 0.250 H5 C4 #6 C3 5 37 37 0 120.882 0.311 0.003 0.001 0.279 N1 C4 #6 H5 58 37 5 0 117.800 4.484 0.029 0.100 0.300 H5 C4 #6 N1 5 37 58 0 117.800 4.484 0.003 0.004 0.100 N1 C5 #7 H6 58 1 5 0 109.372 3.891 0.027 0.080 0.300 H6 C5 #7 N1 5 1 58 0 109.372 3.891 -0.001 -0.001 0.100 N1 C5 #7 H7 58 1 5 0 108.098 2.617 0.027 0.054 0.300 H7 C5 #7 N1 5 1 58 0 108.098 2.617 -0.001 0.000 0.100 N1 C5 #7 H8 58 1 5 0 109.350 3.869 0.027 0.080 0.300 H8 C5 #7 N1 5 1 58 0 109.350 3.869 0.001 0.001 0.100 H6 C5 #7 H7 5 1 5 0 112.692 3.856 -0.001 -0.001 0.115 H7 C5 #7 H6 5 1 5 0 112.692 3.856 -0.001 -0.001 0.115 H6 C5 #7 H8 5 1 5 0 107.890 -0.946 -0.001 0.000 0.115 H8 C5 #7 H6 5 1 5 0 107.890 -0.946 0.001 0.000 0.115 H7 C5 #7 H8 5 1 5 0 109.404 0.568 -0.001 0.000 0.115 H8 C5 #7 H7 5 1 5 0 109.404 0.568 0.001 0.000 0.115 C1 C6 #8 C7 37 37 3 1 120.475 6.000 0.028 0.093 0.217 C7 C6 #8 C1 3 37 37 1 120.475 6.000 0.033 0.090 0.179 C1 C6 #8 N1 37 37 58 0 119.884 -0.168 0.028 -0.004 0.300 N1 C6 #8 C1 58 37 37 0 119.884 -0.168 0.039 -0.005 0.300 C7 C6 #8 N1 3 37 58 1 119.580 8.014 0.033 0.202 0.300 N1 C6 #8 C7 58 37 3 1 119.580 8.014 0.039 0.237 0.300 S1 C7 #9 C6 15 3 37 2 115.468 2.163 0.011 0.030 0.500 C6 C7 #9 S1 37 3 15 2 115.468 2.163 0.033 0.054 0.300 S1 C7 #9 N2 15 3 9 0 125.877 6.198 0.011 0.085 0.500 N2 C7 #9 S1 9 3 15 0 125.877 6.198 0.011 0.051 0.300 C6 C7 #9 N2 37 3 9 2 118.654 -0.915 0.033 -0.023 0.300 N2 C7 #9 C6 9 3 37 2 118.654 -0.915 0.011 -0.008 0.300 S1 C8 #10 H9 15 1 5 0 109.064 -0.545 0.002 -0.001 0.255 H9 C8 #10 S1 5 1 15 0 109.064 -0.545 0.000 0.000 0.018 S1 C8 #10 H10 15 1 5 0 110.393 0.784 0.002 0.001 0.255 H10 C8 #10 S1 5 1 15 0 110.393 0.784 0.000 0.000 0.018 S1 C8 #10 H11 15 1 5 0 111.414 1.805 0.002 0.002 0.255 H11 C8 #10 S1 5 1 15 0 111.414 1.805 -0.001 0.000 0.018 H9 C8 #10 H10 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 H10 C8 #10 H9 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 H9 C8 #10 H11 5 1 5 0 108.185 -0.651 0.000 0.000 0.115 H11 C8 #10 H9 5 1 5 0 108.185 -0.651 -0.001 0.000 0.115 H10 C8 #10 H11 5 1 5 0 109.275 0.439 0.000 0.000 0.115 H11 C8 #10 H10 5 1 5 0 109.275 0.439 -0.001 0.000 0.115 C4 N1 #11 C5 37 58 1 0 118.025 -1.211 0.029 -0.027 0.300 C5 N1 #11 C4 1 58 37 0 118.025 -1.211 0.027 -0.025 0.300 C4 N1 #11 C6 37 58 37 0 120.165 -2.545 0.029 -0.056 0.300 C6 N1 #11 C4 37 58 37 0 120.165 -2.545 0.039 -0.075 0.300 C5 N1 #11 C6 1 58 37 0 121.808 2.572 0.027 0.053 0.300 C6 N1 #11 C5 37 58 1 0 121.808 2.572 0.039 0.076 0.300 O1 N2 #12 C7 6 9 3 0 112.791 5.919 0.004 0.017 0.300 C7 N2 #12 O1 3 9 6 0 112.791 5.919 0.011 0.049 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2285 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H2 #14 37 37 37 5 -1.133 0.000 0.015 C2 C1 H2 C6 #8 37 37 5 37 1.122 0.000 0.015 C6 C1 H2 C2 #4 37 37 5 37 -1.144 0.000 0.015 C1 C2 C3 H3 #15 37 37 37 5 0.661 0.000 0.015 C1 C2 H3 C3 #5 37 37 5 37 -0.669 0.000 0.015 C3 C2 H3 C1 #3 37 37 5 37 0.670 0.000 0.015 C2 C3 C4 H4 #16 37 37 37 5 0.254 0.000 0.015 C2 C3 H4 C4 #6 37 37 5 37 -0.255 0.000 0.015 C4 C3 H4 C2 #4 37 37 5 37 0.256 0.000 0.015 C3 C4 N1 H5 #17 37 37 58 5 -0.063 0.000 0.035 C3 C4 H5 N1 #11 37 37 5 58 0.063 0.000 0.035 N1 C4 H5 C3 #5 58 37 5 37 -0.061 0.000 0.035 C1 C6 C7 N1 #11 37 37 3 58 2.466 0.005 0.035 C1 C6 N1 C7 #9 37 37 58 3 -2.452 0.005 0.035 C7 C6 N1 C1 #3 3 37 58 37 2.444 0.005 0.035 S1 C7 C6 N2 #12 15 3 37 9 -0.165 0.000 0.130 S1 C7 N2 C6 #8 15 3 9 37 0.183 0.000 0.130 C6 C7 N2 S1 #1 37 3 9 15 -0.169 0.000 0.130 C4 N1 C5 C6 #8 37 58 1 37 0.435 0.000 0.025 C4 N1 C6 C5 #7 37 58 37 1 -0.444 0.000 0.025 C5 N1 C6 C4 #6 1 58 37 37 0.452 0.000 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C7 #9 C6 #8 C1 15 3 37 37 1 48.089 1.385 0.000 2.500 0.000 S1 C7 #9 C6 #8 N1 15 3 37 58 1 -134.747 1.261 0.000 2.500 0.000 S1 C7 #9 N2 #12 O1 15 3 9 6 0 -1.349 0.009 0.000 16.000 0.000 O1 N2 #12 C7 #9 C6 6 9 3 37 0 178.442 0.012 0.000 16.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.266 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H4 37 37 37 5 0 -179.440 0.001 0.000 7.000 0.000 C1 C6 #8 C7 #9 N2 37 37 3 9 1 -131.723 1.393 0.000 2.500 0.000 C1 C6 #8 N1 #11 C4 37 37 58 37 0 0.481 0.000 0.000 6.000 0.000 C1 C6 #8 N1 #11 C5 37 37 58 1 0 -178.997 0.002 0.000 6.000 0.000 C2 C1 #3 C6 #8 C7 37 37 37 3 0 177.409 0.014 0.000 7.000 0.000 C2 C1 #3 C6 #8 N1 37 37 37 58 0 0.253 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 N1 37 37 37 58 0 0.471 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H5 37 37 37 5 0 -179.603 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.619 0.001 0.000 7.000 0.000 C3 C2 #4 C1 #3 H2 37 37 37 5 0 178.086 0.008 0.000 7.000 0.000 C3 C4 #6 N1 #11 C5 37 37 58 1 0 178.648 0.003 0.000 6.000 0.000 C3 C4 #6 N1 #11 C6 37 37 58 37 0 -0.849 0.001 0.000 6.000 0.000 C4 C3 #5 C2 #4 H3 37 37 37 5 0 179.499 0.001 0.000 7.000 0.000 C4 N1 #11 C5 #7 H6 37 58 1 5 0 -136.480 0.000 0.000 0.000 0.000 C4 N1 #11 C5 #7 H7 37 58 1 5 0 100.487 0.000 0.000 0.000 0.000 C4 N1 #11 C5 #7 H8 37 58 1 5 0 -18.538 0.000 0.000 0.000 0.000 C4 N1 #11 C6 #8 C7 37 58 37 3 0 -176.700 0.020 0.000 6.000 0.000 C5 N1 #11 C4 #6 H5 1 58 37 5 0 -1.280 0.003 0.000 6.000 0.000 C5 N1 #11 C6 #8 C7 1 58 37 3 0 3.823 0.027 0.000 6.000 0.000 C6 C1 #3 C2 #4 H3 37 37 37 5 0 -179.852 0.000 0.000 7.000 0.000 C6 C7 #9 S1 #1 C8 37 3 15 1 2 114.137 1.185 0.000 1.423 0.000 C6 N1 #11 C4 #6 H5 37 58 37 5 0 179.223 0.001 0.000 6.000 0.000 C6 N1 #11 C5 #7 H6 37 58 1 5 0 43.008 0.000 0.000 0.000 0.000 C6 N1 #11 C5 #7 H7 37 58 1 5 0 -80.025 0.000 0.000 0.000 0.000 C6 N1 #11 C5 #7 H8 37 58 1 5 0 160.950 0.000 0.000 0.000 0.000 C7 S1 #1 C8 #10 H9 3 15 1 5 0 -170.866 0.022 0.000 0.000 0.400 C7 S1 #1 C8 #10 H10 3 15 1 5 0 -51.827 0.018 0.000 0.000 0.400 C7 S1 #1 C8 #10 H11 3 15 1 5 0 69.780 0.026 0.000 0.000 0.400 C7 C6 #8 C1 #3 H2 3 37 37 5 0 -1.270 0.003 0.000 7.000 0.000 C7 N2 #12 O1 #2 H1 3 9 6 21 0 -167.836 0.160 0.000 3.600 0.000 C8 S1 #1 C7 #9 N2 1 15 3 9 0 -66.066 1.189 0.000 1.423 0.000 N1 C4 #6 C3 #5 H4 58 37 37 5 0 -179.823 0.000 0.000 7.000 0.000 N1 C6 #8 C1 #3 H2 58 37 37 5 0 -178.426 0.005 0.000 7.000 0.000 N1 C6 #8 C7 #9 N2 58 37 3 9 1 45.441 1.269 0.000 2.500 0.000 H2 C1 #3 C2 #4 H3 5 37 37 5 0 -1.148 0.003 0.000 7.000 0.000 H3 C2 #4 C3 #5 H4 5 37 37 5 0 -0.207 0.000 0.000 7.000 0.000 H4 C3 #5 C4 #6 H5 5 37 37 5 0 0.103 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.0226 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.407 26.642 51.894 -25.252 32.837 7.928 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 2.877 3.577 5.725 -2.148 10.639 4.057 0.117 C1 #3 S1 #1 3.189 2.309 4.122 -1.813 4.279 4.286 0.134 C2 #4 S1 #1 4.520 -0.121 0.067 -0.189 4.044 4.286 0.134 C4 #6 S1 #1 5.008 -0.079 0.017 -0.096 -5.139 4.286 0.134 C4 #6 C1 #3 2.745 4.692 6.765 -2.073 -2.820 4.193 0.068 C5 #7 S1 #1 4.355 -0.120 0.075 -0.196 -13.647 4.180 0.128 C5 #7 O1 #2 4.001 -0.061 0.032 -0.092 -13.481 3.771 0.068 C5 #7 C1 #3 3.768 -0.044 0.178 -0.222 -4.775 4.075 0.067 C5 #7 C2 #4 4.254 -0.062 0.038 -0.100 -5.647 4.075 0.067 C5 #7 C3 #5 3.727 -0.035 0.203 -0.238 -4.826 4.075 0.067 C6 #8 O1 #2 3.645 -0.042 0.164 -0.207 -10.158 3.936 0.063 C6 #8 C3 #5 2.764 4.410 6.398 -1.988 -5.938 4.193 0.068 C7 #9 C2 #4 3.784 -0.044 0.180 -0.224 -4.919 4.095 0.067 C7 #9 C3 #5 4.253 -0.063 0.041 -0.104 -5.843 4.095 0.067 C7 #9 C4 #6 3.718 -0.028 0.224 -0.251 7.039 4.095 0.067 C7 #9 C5 #7 2.882 1.546 2.606 -1.060 20.927 3.961 0.068 C8 #10 O1 #2 3.089 0.260 0.757 -0.497 -8.200 3.771 0.068 C8 #10 C1 #3 4.584 -0.047 0.014 -0.061 -2.472 4.075 0.067 C8 #10 C5 #7 4.435 -0.048 0.014 -0.062 8.310 3.938 0.068 C8 #10 C6 #8 3.784 -0.047 0.169 -0.216 6.681 4.075 0.067 N1 #11 S1 #1 3.888 -0.107 0.231 -0.337 4.927 4.092 0.121 N1 #11 C2 #4 2.777 2.325 3.628 -1.303 2.775 3.975 0.064 N2 #12 C1 #3 3.547 0.011 0.308 -0.297 5.327 4.015 0.066 N2 #12 C4 #6 4.228 -0.061 0.034 -0.095 -8.403 4.015 0.066 N2 #12 C5 #7 2.824 1.510 2.569 -1.059 -28.927 3.867 0.069 N2 #12 C8 #10 3.289 0.105 0.502 -0.397 -8.800 3.867 0.069 N2 #12 N1 #11 2.930 0.591 1.286 -0.695 9.004 3.736 0.072 H1 #13 C7 #9 3.023 -0.018 0.098 -0.116 16.364 3.299 0.033 H2 #14 S1 #1 2.917 0.790 1.401 -0.611 -6.228 3.929 0.044 H2 #14 C3 #5 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025 H2 #14 C4 #6 3.834 -0.024 0.021 -0.046 2.706 3.793 0.025 H2 #14 C7 #9 2.742 0.394 0.734 -0.340 6.756 3.633 0.027 H2 #14 N1 #11 3.387 -0.033 0.036 -0.068 -2.283 3.409 0.033 H3 #15 C4 #6 3.390 -0.003 0.099 -0.102 2.292 3.793 0.025 H3 #15 C6 #8 3.408 -0.005 0.093 -0.099 4.831 3.793 0.025 H3 #15 H2 #14 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H4 #16 C1 #3 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H4 #16 C6 #8 3.852 -0.024 0.020 -0.044 5.708 3.793 0.025 H4 #16 N1 #11 3.374 -0.033 0.037 -0.070 -2.291 3.409 0.033 H4 #16 H3 #15 2.485 0.051 0.189 -0.137 2.210 2.970 0.022 H5 #17 C1 #3 3.833 -0.024 0.021 -0.046 -1.924 3.793 0.025 H5 #17 C2 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #17 C5 #7 2.580 0.760 1.242 -0.482 6.931 3.599 0.028 H5 #17 C6 #8 3.329 0.008 0.123 -0.115 4.944 3.793 0.025 H5 #17 H4 #16 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 H6 #18 S1 #1 3.822 -0.043 0.063 -0.107 0.000 3.929 0.044 H6 #18 O1 #2 3.561 -0.031 0.015 -0.045 0.000 3.325 0.035 H6 #18 C1 #3 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H6 #18 C4 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H6 #18 C6 #8 2.686 0.765 1.222 -0.457 0.000 3.793 0.025 H6 #18 C7 #9 2.642 0.631 1.062 -0.431 0.000 3.633 0.027 H6 #18 C8 #10 3.539 -0.028 0.035 -0.063 0.000 3.599 0.028 H6 #18 N2 #12 2.643 0.425 0.802 -0.377 0.000 3.489 0.031 H7 #19 C4 #6 2.998 0.179 0.405 -0.226 0.000 3.793 0.025 H7 #19 C6 #8 2.906 0.286 0.562 -0.276 0.000 3.793 0.025 H7 #19 C7 #9 3.073 0.050 0.213 -0.163 0.000 3.633 0.027 H7 #19 N2 #12 2.575 0.597 1.043 -0.445 0.000 3.489 0.031 H7 #19 H5 #17 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H8 #20 C3 #5 3.887 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #20 C4 #6 2.509 1.545 2.249 -0.704 0.000 3.793 0.025 H8 #20 C6 #8 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H8 #20 H5 #17 2.204 0.385 0.683 -0.297 0.000 2.970 0.022 H9 #21 C7 #9 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027 H10 #22 O1 #2 3.548 -0.031 0.015 -0.046 0.000 3.325 0.035 H10 #22 C5 #7 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028 H10 #22 C6 #8 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025 H10 #22 C7 #9 2.845 0.231 0.499 -0.268 0.000 3.633 0.027 H10 #22 N2 #12 3.424 -0.031 0.040 -0.070 0.000 3.489 0.031 H10 #22 H6 #18 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022 H11 #23 O1 #2 2.537 0.435 0.843 -0.407 0.000 3.325 0.035 H11 #23 C7 #9 3.024 0.075 0.255 -0.181 0.000 3.633 0.027 H11 #23 N2 #12 3.137 -0.007 0.117 -0.125 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CULGEV10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32 O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.39875 Bond Stretching 1.82964 Angle Bending 2.73535 Out-of-Plane Bending 0.00197 Stretch-Bend -0.76886 Bond Torsion Rotatable Bonds 2.12730 Ring Bonds 1.72664 Total Torsion 3.85395 Nonbonded vdW Repulsion 33.84077 vdW Attraction -17.75410 Net vdW 16.08667 Electrostatic -17.33997 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 18 43 0 1.708 1.710 -0.002 0.001 3.301 S1 #1 O1 #3 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 C8 #13 18 1 0 1.777 1.772 0.005 0.006 3.258 N1 #2 O3 #5 43 6 0 1.421 1.426 -0.005 0.007 3.937 N1 #2 C1 #6 43 22 0 1.471 1.466 0.005 0.007 4.070 O3 #5 C1 #6 6 22 0 1.443 1.433 0.010 0.033 4.556 C1 #6 C2 #7 22 37 0 1.503 1.471 0.032 0.311 4.481 C1 #6 H1 #14 22 5 0 1.086 1.082 0.004 0.006 5.191 C2 #7 C3 #8 37 37 0 1.406 1.374 0.032 0.380 5.573 C2 #7 C7 #12 37 37 0 1.406 1.374 0.032 0.387 5.573 C3 #8 C4 #9 37 37 0 1.397 1.374 0.023 0.211 5.573 C3 #8 H2 #15 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.124 5.573 C4 #9 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #10 C6 #11 37 37 0 1.392 1.374 0.018 0.123 5.573 C5 #10 H4 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.205 5.573 C6 #11 H5 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #12 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #13 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #13 H8 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766 C8 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8296 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 O1 43 18 32 0 110.484 108.548 1.936 0.127 1.569 N1 S1 #1 O2 43 18 32 0 107.555 108.548 -0.993 0.034 1.569 N1 S1 #1 C8 43 18 1 0 99.820 98.014 1.806 0.102 1.449 O1 S1 #1 O2 32 18 32 0 120.510 120.924 -0.414 0.006 1.569 O1 S1 #1 C8 32 18 1 0 108.296 107.066 1.230 0.048 1.446 O2 S1 #1 C8 32 18 1 0 108.182 107.066 1.116 0.039 1.446 S1 N1 #2 O3 18 43 6 0 106.963 104.311 2.652 0.253 1.673 S1 N1 #2 C1 18 43 22 0 113.308 112.379 0.929 0.022 1.171 O3 N1 #2 C1 6 43 22 3 59.837 54.827 5.010 0.148 0.279 N1 O3 #5 C1 43 6 22 3 61.791 57.087 4.704 0.131 0.279 N1 C1 #6 O3 43 22 6 3 58.372 68.138 -9.766 0.400 0.179 N1 C1 #6 C2 43 22 37 0 119.297 119.789 -0.492 0.005 0.936 N1 C1 #6 H1 43 22 5 0 114.719 112.128 2.591 0.095 0.658 O3 C1 #6 C2 6 22 37 0 117.633 118.170 -0.537 0.007 1.093 O3 C1 #6 H1 6 22 5 0 117.281 117.836 -0.555 0.005 0.683 C2 C1 #6 H1 37 22 5 0 116.777 119.438 -2.661 0.084 0.532 C1 C2 #7 C3 22 37 37 0 121.399 125.777 -4.378 0.349 0.805 C1 C2 #7 C7 22 37 37 0 121.180 125.777 -4.597 0.385 0.805 C3 C2 #7 C7 37 37 37 0 117.413 119.977 -2.564 0.098 0.669 C2 C3 #8 C4 37 37 37 0 121.390 119.977 1.413 0.029 0.669 C2 C3 #8 H2 37 37 5 0 119.672 120.571 -0.899 0.010 0.563 C4 C3 #8 H2 37 37 5 0 118.938 120.571 -1.633 0.033 0.563 C3 C4 #9 C5 37 37 37 0 120.000 119.977 0.023 0.000 0.669 C3 C4 #9 H3 37 37 5 0 119.981 120.571 -0.590 0.004 0.563 C5 C4 #9 H3 37 37 5 0 120.019 120.571 -0.552 0.004 0.563 C4 C5 #10 C6 37 37 37 0 119.796 119.977 -0.181 0.000 0.669 C4 C5 #10 H4 37 37 5 0 120.116 120.571 -0.455 0.003 0.563 C6 C5 #10 H4 37 37 5 0 120.088 120.571 -0.483 0.003 0.563 C5 C6 #11 C7 37 37 37 0 119.976 119.977 -0.001 0.000 0.669 C5 C6 #11 H5 37 37 5 0 120.076 120.571 -0.495 0.003 0.563 C7 C6 #11 H5 37 37 5 0 119.948 120.571 -0.623 0.005 0.563 C2 C7 #12 C6 37 37 37 0 121.424 119.977 1.447 0.030 0.669 C2 C7 #12 H6 37 37 5 0 119.560 120.571 -1.011 0.013 0.563 C6 C7 #12 H6 37 37 5 0 119.016 120.571 -1.555 0.030 0.563 S1 C8 #13 H7 18 1 5 0 107.983 106.855 1.128 0.018 0.663 S1 C8 #13 H8 18 1 5 0 108.991 106.855 2.136 0.065 0.663 S1 C8 #13 H9 18 1 5 0 109.005 106.855 2.150 0.066 0.663 H7 C8 #13 H8 5 1 5 0 109.846 108.836 1.010 0.011 0.516 H7 C8 #13 H9 5 1 5 0 109.840 108.836 1.004 0.011 0.516 H8 C8 #13 H9 5 1 5 0 111.109 108.836 2.273 0.058 0.516 TOTAL ANGLE STRAIN ENERGY = 2.7354 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 O1 43 18 32 0 110.484 1.936 -0.002 -0.003 0.281 O1 S1 #1 N1 32 18 43 0 110.484 1.936 0.000 0.000 0.384 N1 S1 #1 O2 43 18 32 0 107.555 -0.993 -0.002 0.001 0.281 O2 S1 #1 N1 32 18 43 0 107.555 -0.993 -0.001 0.001 0.384 N1 S1 #1 C8 43 18 1 0 99.820 1.806 -0.002 -0.006 0.607 C8 S1 #1 N1 1 18 43 0 99.820 1.806 0.005 0.000 -0.008 O1 S1 #1 O2 32 18 32 0 120.510 -0.414 0.000 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.510 -0.414 -0.001 0.000 0.404 O1 S1 #1 C8 32 18 1 0 108.296 1.230 0.000 0.000 0.390 C8 S1 #1 O1 1 18 32 0 108.296 1.230 0.005 -0.001 -0.091 O2 S1 #1 C8 32 18 1 0 108.182 1.116 -0.001 -0.001 0.390 C8 S1 #1 O2 1 18 32 0 108.182 1.116 0.005 -0.001 -0.091 S1 N1 #2 O3 18 43 6 0 106.963 2.652 -0.002 -0.007 0.500 O3 N1 #2 S1 6 43 18 0 106.963 2.652 -0.005 -0.010 0.300 S1 N1 #2 C1 18 43 22 0 113.308 0.929 -0.002 -0.002 0.500 C1 N1 #2 S1 22 43 18 0 113.308 0.929 0.005 0.003 0.300 O3 N1 #2 C1 6 43 22 5 59.837 5.010 -0.005 -0.018 0.300 C1 N1 #2 O3 22 43 6 5 59.837 5.010 0.005 0.018 0.300 N1 O3 #5 C1 43 6 22 5 61.791 4.704 -0.005 -0.017 0.300 C1 O3 #5 N1 22 6 43 5 61.791 4.704 0.010 0.036 0.300 N1 C1 #6 O3 43 22 6 5 58.372 -9.766 0.005 -0.036 0.300 O3 C1 #6 N1 6 22 43 5 58.372 -9.766 0.010 -0.074 0.300 N1 C1 #6 C2 43 22 37 0 119.297 -0.492 0.005 -0.002 0.300 C2 C1 #6 N1 37 22 43 0 119.297 -0.492 0.032 -0.012 0.300 N1 C1 #6 H1 43 22 5 0 114.719 2.591 0.005 0.009 0.300 H1 C1 #6 N1 5 22 43 0 114.719 2.591 0.004 0.003 0.100 O3 C1 #6 C2 6 22 37 0 117.633 -0.537 0.010 -0.004 0.300 C2 C1 #6 O3 37 22 6 0 117.633 -0.537 0.032 -0.013 0.300 O3 C1 #6 H1 6 22 5 0 117.281 -0.555 0.010 -0.004 0.300 H1 C1 #6 O3 5 22 6 0 117.281 -0.555 0.004 -0.001 0.100 C2 C1 #6 H1 37 22 5 0 116.777 -2.661 0.032 -0.064 0.300 H1 C1 #6 C2 5 22 37 0 116.777 -2.661 0.004 -0.003 0.100 C1 C2 #7 C3 22 37 37 0 121.399 -4.378 0.032 -0.106 0.300 C3 C2 #7 C1 37 37 22 0 121.399 -4.378 0.032 -0.105 0.300 C1 C2 #7 C7 22 37 37 0 121.180 -4.597 0.032 -0.111 0.300 C7 C2 #7 C1 37 37 22 0 121.180 -4.597 0.032 -0.111 0.300 C3 C2 #7 C7 37 37 37 0 117.413 -2.564 0.032 0.084 -0.411 C7 C2 #7 C3 37 37 37 0 117.413 -2.564 0.032 0.085 -0.411 C2 C3 #8 C4 37 37 37 0 121.390 1.413 0.032 -0.046 -0.411 C4 C3 #8 C2 37 37 37 0 121.390 1.413 0.023 -0.034 -0.411 C2 C3 #8 H2 37 37 5 0 119.672 -0.899 0.032 -0.018 0.250 H2 C3 #8 C2 5 37 37 0 119.672 -0.899 0.005 -0.003 0.279 C4 C3 #8 H2 37 37 5 0 118.938 -1.633 0.023 -0.024 0.250 H2 C3 #8 C4 5 37 37 0 118.938 -1.633 0.005 -0.005 0.279 C3 C4 #9 C5 37 37 37 0 120.000 0.023 0.023 -0.001 -0.411 C5 C4 #9 C3 37 37 37 0 120.000 0.023 0.018 0.000 -0.411 C3 C4 #9 H3 37 37 5 0 119.981 -0.590 0.023 -0.009 0.250 H3 C4 #9 C3 5 37 37 0 119.981 -0.590 0.003 -0.001 0.279 C5 C4 #9 H3 37 37 5 0 120.019 -0.552 0.018 -0.006 0.250 H3 C4 #9 C5 5 37 37 0 120.019 -0.552 0.003 -0.001 0.279 C4 C5 #10 C6 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411 C6 C5 #10 C4 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411 C4 C5 #10 H4 37 37 5 0 120.116 -0.455 0.018 -0.005 0.250 H4 C5 #10 C4 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279 C6 C5 #10 H4 37 37 5 0 120.088 -0.483 0.018 -0.005 0.250 H4 C5 #10 C6 5 37 37 0 120.088 -0.483 0.003 -0.001 0.279 C5 C6 #11 C7 37 37 37 0 119.976 -0.001 0.018 0.000 -0.411 C7 C6 #11 C5 37 37 37 0 119.976 -0.001 0.023 0.000 -0.411 C5 C6 #11 H5 37 37 5 0 120.076 -0.495 0.018 -0.006 0.250 H5 C6 #11 C5 5 37 37 0 120.076 -0.495 0.003 -0.001 0.279 C7 C6 #11 H5 37 37 5 0 119.948 -0.623 0.023 -0.009 0.250 H5 C6 #11 C7 5 37 37 0 119.948 -0.623 0.003 -0.001 0.279 C2 C7 #12 C6 37 37 37 0 121.424 1.447 0.032 -0.048 -0.411 C6 C7 #12 C2 37 37 37 0 121.424 1.447 0.023 -0.035 -0.411 C2 C7 #12 H6 37 37 5 0 119.560 -1.011 0.032 -0.020 0.250 H6 C7 #12 C2 5 37 37 0 119.560 -1.011 0.005 -0.004 0.279 C6 C7 #12 H6 37 37 5 0 119.016 -1.555 0.023 -0.023 0.250 H6 C7 #12 C6 5 37 37 0 119.016 -1.555 0.005 -0.006 0.279 S1 C8 #13 H7 18 1 5 0 107.983 1.128 0.005 0.003 0.218 H7 C8 #13 S1 5 1 18 0 107.983 1.128 -0.001 0.000 0.121 S1 C8 #13 H8 18 1 5 0 108.991 2.136 0.005 0.006 0.218 H8 C8 #13 S1 5 1 18 0 108.991 2.136 -0.001 -0.001 0.121 S1 C8 #13 H9 18 1 5 0 109.005 2.150 0.005 0.006 0.218 H9 C8 #13 S1 5 1 18 0 109.005 2.150 -0.001 -0.001 0.121 H7 C8 #13 H8 5 1 5 0 109.846 1.010 -0.001 0.000 0.115 H8 C8 #13 H7 5 1 5 0 109.846 1.010 -0.001 0.000 0.115 H7 C8 #13 H9 5 1 5 0 109.840 1.004 -0.001 0.000 0.115 H9 C8 #13 H7 5 1 5 0 109.840 1.004 -0.001 0.000 0.115 H8 C8 #13 H9 5 1 5 0 111.109 2.273 -0.001 -0.001 0.115 H9 C8 #13 H8 5 1 5 0 111.109 2.273 -0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7689 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 O3 C1 #6 18 43 6 22 55.533 0.000 0.000 S1 N1 C1 O3 #5 18 43 22 6 -59.166 0.000 0.000 O3 N1 C1 S1 #1 6 43 22 18 65.795 0.000 0.000 C1 C2 C3 C7 #12 22 37 37 37 0.926 0.001 0.035 C1 C2 C7 C3 #8 22 37 37 37 -0.924 0.001 0.035 C3 C2 C7 C1 #6 37 37 37 22 0.890 0.001 0.035 C2 C3 C4 H2 #15 37 37 37 5 0.152 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 -0.150 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 0.149 0.000 0.015 C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H6 #19 37 37 37 5 -0.172 0.000 0.015 C2 C7 H6 C6 #11 37 37 5 37 0.169 0.000 0.015 C6 C7 H6 C2 #7 37 37 5 37 -0.168 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 O3 #5 C1 18 43 6 22 0 -107.529 0.246 0.000 0.000 0.274 S1 N1 #2 C1 #6 O3 18 43 22 6 0 96.722 0.200 0.000 0.000 0.297 S1 N1 #2 C1 #6 C2 18 43 22 37 0 -157.076 0.095 0.000 0.000 0.297 S1 N1 #2 C1 #6 H1 18 43 22 5 0 -11.283 0.272 0.000 0.000 0.297 N1 S1 #1 C8 #13 H7 43 18 1 5 0 -178.572 0.000 0.000 -0.412 0.121 N1 S1 #1 C8 #13 H8 43 18 1 5 0 62.141 -0.322 0.000 -0.412 0.121 N1 S1 #1 C8 #13 H9 43 18 1 5 0 -59.284 -0.304 0.000 -0.412 0.121 N1 O3 #5 C1 #6 C2 43 6 22 37 0 -109.043 0.200 0.000 0.000 0.217 N1 O3 #5 C1 #6 H1 43 6 22 5 0 103.589 0.179 0.000 0.000 0.217 N1 C1 #6 C2 #7 C3 43 22 37 37 0 -122.035 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C7 43 22 37 37 0 59.047 0.000 0.000 0.000 0.000 O1 S1 #1 N1 #2 O3 32 18 43 6 0 17.972 0.278 0.000 0.000 0.350 O1 S1 #1 N1 #2 C1 32 18 43 22 0 -45.887 0.046 0.000 0.000 0.350 O1 S1 #1 C8 #13 H7 32 18 1 5 0 65.879 0.496 0.000 0.585 0.388 O1 S1 #1 C8 #13 H8 32 18 1 5 0 -53.409 0.389 0.000 0.585 0.388 O1 S1 #1 C8 #13 H9 32 18 1 5 0 -174.833 0.012 0.000 0.585 0.388 O2 S1 #1 N1 #2 O3 32 18 43 6 0 151.334 0.163 0.000 0.000 0.350 O2 S1 #1 N1 #2 C1 32 18 43 22 0 87.475 0.152 0.000 0.000 0.350 O2 S1 #1 C8 #13 H7 32 18 1 5 0 -66.298 0.501 0.000 0.585 0.388 O2 S1 #1 C8 #13 H8 32 18 1 5 0 174.415 0.014 0.000 0.585 0.388 O2 S1 #1 C8 #13 H9 32 18 1 5 0 52.991 0.386 0.000 0.585 0.388 O3 N1 #2 S1 #1 C8 6 43 18 1 0 -95.904 0.228 0.000 0.000 0.350 O3 N1 #2 C1 #6 C2 6 43 22 37 0 106.202 0.260 0.000 0.000 0.297 O3 N1 #2 C1 #6 H1 6 43 22 5 0 -108.005 0.269 0.000 0.000 0.297 O3 C1 #6 C2 #7 C3 6 22 37 37 0 -54.678 0.000 0.000 0.000 0.000 O3 C1 #6 C2 #7 C7 6 22 37 37 0 126.405 0.000 0.000 0.000 0.000 C1 N1 #2 S1 #1 C8 22 43 18 1 0 -159.763 0.089 0.000 0.000 0.350 C1 C2 #7 C3 #8 C4 22 37 37 37 0 -179.230 0.001 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 22 37 37 5 0 0.945 0.002 0.000 7.000 0.000 C1 C2 #7 C7 #12 C6 22 37 37 37 0 179.226 0.001 0.000 7.000 0.000 C1 C2 #7 C7 #12 H6 22 37 37 5 0 -0.971 0.002 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.825 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 C5 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 H5 37 37 37 5 0 179.826 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 H1 37 37 22 5 0 92.855 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 C6 37 37 37 37 0 0.267 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 H6 37 37 37 5 0 -179.931 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 -179.962 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 C7 37 37 37 37 0 -0.273 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.969 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.934 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H3 37 37 37 5 0 179.972 0.000 0.000 7.000 0.000 C7 C2 #7 C1 #6 H1 37 37 22 5 0 -86.063 0.000 0.000 0.000 0.000 C7 C2 #7 C3 #8 H2 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.8539 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.874 16.087 33.841 -17.754 -17.340 2.127 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #5 O1 #3 2.664 1.360 2.410 -1.050 3.877 3.590 0.076 O3 #5 O2 #4 3.688 -0.074 0.054 -0.128 2.815 3.590 0.076 C1 #6 O1 #3 2.990 0.586 1.258 -0.672 -16.562 3.823 0.068 C1 #6 O2 #4 3.317 0.048 0.392 -0.344 -14.951 3.823 0.068 C2 #7 S1 #1 4.034 -0.132 0.164 -0.297 -2.601 4.100 0.133 C2 #7 O1 #3 4.493 -0.044 0.012 -0.056 1.520 3.955 0.064 C2 #7 O2 #4 4.472 -0.044 0.013 -0.057 1.527 3.955 0.064 C3 #8 N1 #2 3.668 -0.023 0.238 -0.261 4.542 4.055 0.068 C3 #8 O3 #5 3.121 0.433 0.998 -0.565 0.766 3.936 0.063 C4 #9 O3 #5 4.454 -0.043 0.012 -0.056 0.719 3.936 0.063 C4 #9 C1 #6 3.826 -0.051 0.158 -0.209 -2.998 4.095 0.067 C5 #10 C1 #6 4.329 -0.060 0.033 -0.093 -3.538 4.095 0.067 C5 #10 C2 #7 2.826 3.556 5.283 -1.728 0.416 4.193 0.068 C6 #11 N1 #2 4.522 -0.050 0.016 -0.066 4.924 4.055 0.068 C6 #11 C1 #6 3.824 -0.051 0.158 -0.209 -2.999 4.095 0.067 C6 #11 C3 #8 2.782 4.136 6.041 -1.905 1.979 4.193 0.068 C7 #12 S1 #1 4.593 -0.096 0.030 -0.127 -14.297 4.100 0.133 C7 #12 N1 #2 3.196 0.518 1.154 -0.637 5.203 4.055 0.068 C7 #12 O3 #5 3.650 -0.043 0.162 -0.205 0.656 3.936 0.063 C7 #12 C4 #9 2.782 4.146 6.054 -1.908 1.979 4.193 0.068 C8 #13 O3 #5 3.360 -0.003 0.285 -0.288 -0.499 3.771 0.068 C8 #13 C1 #6 4.006 -0.067 0.059 -0.126 2.009 3.961 0.068 H1 #14 S1 #1 2.676 1.099 1.896 -0.797 12.176 3.643 0.054 H1 #14 O1 #3 2.679 0.225 0.529 -0.304 -7.909 3.368 0.034 H1 #14 O2 #4 3.138 -0.026 0.084 -0.109 -6.770 3.368 0.034 H1 #14 C3 #8 3.150 0.070 0.235 -0.164 -1.168 3.793 0.025 H1 #14 C7 #12 3.103 0.097 0.278 -0.181 -1.185 3.793 0.025 H2 #15 O3 #5 2.951 0.002 0.155 -0.153 -1.079 3.325 0.035 H2 #15 C1 #6 2.749 0.381 0.716 -0.334 4.152 3.633 0.027 H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #15 C6 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H2 #15 C7 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #16 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025 H3 #16 C6 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #16 C7 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H3 #16 H2 #15 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H4 #17 C2 #7 3.913 -0.024 0.016 -0.040 -0.402 3.793 0.025 H4 #17 C3 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #17 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #18 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025 H5 #18 C3 #8 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #18 C4 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #18 H4 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H6 #19 N1 #2 3.042 0.040 0.207 -0.166 -7.281 3.563 0.030 H6 #19 C1 #6 2.743 0.392 0.731 -0.339 4.160 3.633 0.027 H6 #19 C3 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #19 C4 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #19 C5 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H6 #19 H5 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H7 #20 N1 #2 3.632 -0.029 0.023 -0.052 0.000 3.563 0.030 H7 #20 O1 #3 2.899 0.035 0.217 -0.183 0.000 3.368 0.034 H7 #20 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H8 #21 N1 #2 2.854 0.173 0.423 -0.251 0.000 3.563 0.030 H8 #21 O1 #3 2.821 0.080 0.298 -0.218 0.000 3.368 0.034 H8 #21 O2 #4 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034 H8 #21 O3 #5 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035 H9 #22 N1 #2 2.828 0.202 0.468 -0.266 0.000 3.563 0.030 H9 #22 O1 #3 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034 H9 #22 O2 #4 2.816 0.084 0.304 -0.221 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CULHIA10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1 N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5 H22 #37 5 H23 #38 5 H24 #39 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC H22 #37 HC H23 #38 HC H24 #39 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256 N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000 N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.96006 Bond Stretching 3.64244 Angle Bending 6.16648 Out-of-Plane Bending 0.00000 Stretch-Bend 1.30785 Bond Torsion Rotatable Bonds -3.69445 Ring Bonds -21.84454 Total Torsion -25.53899 Nonbonded vdW Repulsion 67.06527 vdW Attraction -39.42592 Net vdW 27.63935 Electrostatic 9.74293 RMS gradient = 1.85E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.529 1.508 0.021 0.129 4.258 C1 #1 N1 #6 1 8 0 1.476 1.451 0.025 0.210 5.084 C1 #1 H1 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #1 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766 C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258 C2 #2 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 H4 #19 1 5 0 1.097 1.093 0.004 0.007 4.766 C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258 C3 #3 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #3 H6 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 C5 #5 1 1 0 1.531 1.508 0.023 0.149 4.258 C4 #4 H7 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C4 #4 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 N1 #6 1 8 0 1.474 1.451 0.023 0.191 5.084 C5 #5 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H10 #25 1 5 0 1.098 1.093 0.005 0.008 4.766 N1 #6 C6 #7 8 1 0 1.484 1.451 0.033 0.377 5.084 C6 #7 C7 #8 1 1 0 1.536 1.508 0.028 0.235 4.258 C6 #7 H11 #26 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #7 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 N2 #9 1 68 0 1.529 1.479 0.050 0.681 4.217 C7 #8 H13 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #8 H14 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 N2 #9 C8 #10 68 1 0 1.520 1.479 0.041 0.476 4.217 N2 #9 C12 #14 68 1 0 1.522 1.479 0.043 0.515 4.217 N2 #9 O1 #15 68 32 0 1.372 1.348 0.024 0.167 4.398 C8 #10 C9 #11 1 1 0 1.525 1.508 0.017 0.086 4.258 C8 #10 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #10 H16 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #11 C10 #12 1 1 0 1.523 1.508 0.015 0.067 4.258 C9 #11 H17 #32 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #11 H18 #33 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #12 C11 #13 1 1 0 1.523 1.508 0.015 0.067 4.258 C10 #12 H19 #34 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #12 H20 #35 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #13 C12 #14 1 1 0 1.523 1.508 0.015 0.067 4.258 C11 #13 H21 #36 1 5 0 1.097 1.093 0.004 0.004 4.766 C11 #13 H22 #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C12 #14 H23 #38 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #14 H24 #39 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 3.6424 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 1 1 8 0 111.510 108.290 3.220 0.173 0.777 C2 C1 #1 H1 1 1 5 0 107.769 110.549 -2.780 0.110 0.636 C2 C1 #1 H2 1 1 5 0 109.641 110.549 -0.908 0.012 0.636 N1 C1 #1 H1 8 1 5 0 109.731 110.297 -0.566 0.005 0.653 N1 C1 #1 H2 8 1 5 0 110.775 110.297 0.478 0.003 0.653 H1 C1 #1 H2 5 1 5 0 107.277 108.836 -1.559 0.028 0.516 C1 C2 #2 C3 1 1 1 0 111.251 109.608 1.643 0.050 0.851 C1 C2 #2 H3 1 1 5 0 109.745 110.549 -0.804 0.009 0.636 C1 C2 #2 H4 1 1 5 0 109.582 110.549 -0.967 0.013 0.636 C3 C2 #2 H3 1 1 5 0 109.697 110.549 -0.852 0.010 0.636 C3 C2 #2 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636 H3 C2 #2 H4 5 1 5 0 106.946 108.836 -1.890 0.041 0.516 C2 C3 #3 C4 1 1 1 0 110.278 109.608 0.670 0.008 0.851 C2 C3 #3 H5 1 1 5 0 110.145 110.549 -0.404 0.002 0.636 C2 C3 #3 H6 1 1 5 0 109.547 110.549 -1.002 0.014 0.636 C4 C3 #3 H5 1 1 5 0 110.144 110.549 -0.405 0.002 0.636 C4 C3 #3 H6 1 1 5 0 109.533 110.549 -1.016 0.014 0.636 H5 C3 #3 H6 5 1 5 0 107.138 108.836 -1.698 0.033 0.516 C3 C4 #4 C5 1 1 1 0 111.481 109.608 1.873 0.065 0.851 C3 C4 #4 H7 1 1 5 0 109.473 110.549 -1.076 0.016 0.636 C3 C4 #4 H8 1 1 5 0 109.666 110.549 -0.883 0.011 0.636 C5 C4 #4 H7 1 1 5 0 109.504 110.549 -1.045 0.015 0.636 C5 C4 #4 H8 1 1 5 0 109.695 110.549 -0.854 0.010 0.636 H7 C4 #4 H8 5 1 5 0 106.912 108.836 -1.924 0.042 0.516 C4 C5 #5 N1 1 1 8 0 111.414 108.290 3.124 0.163 0.777 C4 C5 #5 H9 1 1 5 0 107.147 110.549 -3.402 0.165 0.636 C4 C5 #5 H10 1 1 5 0 109.574 110.549 -0.975 0.013 0.636 N1 C5 #5 H9 8 1 5 0 110.413 110.297 0.116 0.000 0.653 N1 C5 #5 H10 8 1 5 0 110.806 110.297 0.509 0.004 0.653 H9 C5 #5 H10 5 1 5 0 107.338 108.836 -1.498 0.026 0.516 C1 N1 #6 C5 1 8 1 0 110.161 107.018 3.143 0.231 1.090 C1 N1 #6 C6 1 8 1 0 109.355 107.018 2.337 0.128 1.090 C5 N1 #6 C6 1 8 1 0 111.339 107.018 4.321 0.433 1.090 N1 C6 #7 C7 8 1 1 0 112.928 108.290 4.638 0.355 0.777 N1 C6 #7 H11 8 1 5 0 110.694 110.297 0.397 0.002 0.653 N1 C6 #7 H12 8 1 5 0 107.796 110.297 -2.501 0.091 0.653 C7 C6 #7 H11 1 1 5 0 110.487 110.549 -0.062 0.000 0.636 C7 C6 #7 H12 1 1 5 0 108.192 110.549 -2.357 0.079 0.636 H11 C6 #7 H12 5 1 5 0 106.465 108.836 -2.371 0.065 0.516 C6 C7 #8 N2 1 1 68 0 114.665 107.195 7.470 1.180 1.018 C6 C7 #8 H13 1 1 5 0 111.341 110.549 0.792 0.009 0.636 C6 C7 #8 H14 1 1 5 0 110.437 110.549 -0.112 0.000 0.636 N2 C7 #8 H13 68 1 5 0 106.264 103.817 2.447 0.096 0.748 N2 C7 #8 H14 68 1 5 0 104.768 103.817 0.951 0.015 0.748 H13 C7 #8 H14 5 1 5 0 109.011 108.836 0.175 0.000 0.516 C7 N2 #9 C8 1 68 1 0 110.649 108.238 2.411 0.145 1.159 C7 N2 #9 C12 1 68 1 0 108.045 108.238 -0.193 0.001 1.159 C7 N2 #9 O1 1 68 32 0 109.153 110.757 -1.604 0.055 0.958 C8 N2 #9 C12 1 68 1 0 108.759 108.238 0.521 0.007 1.159 C8 N2 #9 O1 1 68 32 0 110.421 110.757 -0.336 0.002 0.958 C12 N2 #9 O1 1 68 32 0 109.775 110.757 -0.982 0.020 0.958 N2 C8 #10 C9 68 1 1 0 112.490 107.195 5.295 0.603 1.018 N2 C8 #10 H15 68 1 5 0 106.664 103.817 2.847 0.130 0.748 N2 C8 #10 H16 68 1 5 0 107.042 103.817 3.225 0.167 0.748 C9 C8 #10 H15 1 1 5 0 111.265 110.549 0.716 0.007 0.636 C9 C8 #10 H16 1 1 5 0 109.496 110.549 -1.053 0.016 0.636 H15 C8 #10 H16 5 1 5 0 109.752 108.836 0.916 0.009 0.516 C8 C9 #11 C10 1 1 1 0 111.504 109.608 1.896 0.066 0.851 C8 C9 #11 H17 1 1 5 0 109.765 110.549 -0.784 0.009 0.636 C8 C9 #11 H18 1 1 5 0 109.570 110.549 -0.979 0.013 0.636 C10 C9 #11 H17 1 1 5 0 109.274 110.549 -1.275 0.023 0.636 C10 C9 #11 H18 1 1 5 0 109.677 110.549 -0.872 0.011 0.636 H17 C9 #11 H18 5 1 5 0 106.942 108.836 -1.894 0.041 0.516 C9 C10 #12 C11 1 1 1 0 110.679 109.608 1.071 0.021 0.851 C9 C10 #12 H19 1 1 5 0 109.605 110.549 -0.944 0.013 0.636 C9 C10 #12 H20 1 1 5 0 109.897 110.549 -0.652 0.006 0.636 C11 C10 #12 H19 1 1 5 0 109.635 110.549 -0.914 0.012 0.636 C11 C10 #12 H20 1 1 5 0 109.899 110.549 -0.650 0.006 0.636 H19 C10 #12 H20 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 C10 C11 #13 C12 1 1 1 0 111.067 109.608 1.459 0.039 0.851 C10 C11 #13 H21 1 1 5 0 109.401 110.549 -1.148 0.019 0.636 C10 C11 #13 H22 1 1 5 0 109.690 110.549 -0.859 0.010 0.636 C12 C11 #13 H21 1 1 5 0 109.952 110.549 -0.597 0.005 0.636 C12 C11 #13 H22 1 1 5 0 109.635 110.549 -0.914 0.012 0.636 H21 C11 #13 H22 5 1 5 0 107.009 108.836 -1.827 0.038 0.516 N2 C12 #14 C11 68 1 1 0 112.605 107.195 5.410 0.629 1.018 N2 C12 #14 H23 68 1 5 0 106.560 103.817 2.743 0.121 0.748 N2 C12 #14 H24 68 1 5 0 106.438 103.817 2.621 0.111 0.748 C11 C12 #14 H23 1 1 5 0 111.097 110.549 0.548 0.004 0.636 C11 C12 #14 H24 1 1 5 0 110.549 110.549 0.000 0.000 0.636 H23 C12 #14 H24 5 1 5 0 109.393 108.836 0.557 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 6.1665 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 1 1 8 0 111.510 3.220 0.021 0.023 0.136 N1 C1 #1 C2 8 1 1 0 111.510 3.220 0.025 0.056 0.282 C2 C1 #1 H1 1 1 5 0 107.769 -2.780 0.021 -0.033 0.227 H1 C1 #1 C2 5 1 1 0 107.769 -2.780 0.004 -0.002 0.070 C2 C1 #1 H2 1 1 5 0 109.641 -0.908 0.021 -0.011 0.227 H2 C1 #1 C2 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070 N1 C1 #1 H1 8 1 5 0 109.731 -0.566 0.025 -0.013 0.358 H1 C1 #1 N1 5 1 8 0 109.731 -0.566 0.004 0.000 0.027 N1 C1 #1 H2 8 1 5 0 110.775 0.478 0.025 0.011 0.358 H2 C1 #1 N1 5 1 8 0 110.775 0.478 0.005 0.000 0.027 H1 C1 #1 H2 5 1 5 0 107.277 -1.559 0.004 -0.002 0.115 H2 C1 #1 H1 5 1 5 0 107.277 -1.559 0.005 -0.002 0.115 C1 C2 #2 C3 1 1 1 0 111.251 1.643 0.021 0.018 0.206 C3 C2 #2 C1 1 1 1 0 111.251 1.643 0.015 0.013 0.206 C1 C2 #2 H3 1 1 5 0 109.745 -0.804 0.021 -0.010 0.227 H3 C2 #2 C1 5 1 1 0 109.745 -0.804 0.003 0.000 0.070 C1 C2 #2 H4 1 1 5 0 109.582 -0.967 0.021 -0.012 0.227 H4 C2 #2 C1 5 1 1 0 109.582 -0.967 0.004 -0.001 0.070 C3 C2 #2 H3 1 1 5 0 109.697 -0.852 0.015 -0.007 0.227 H3 C2 #2 C3 5 1 1 0 109.697 -0.852 0.003 0.000 0.070 C3 C2 #2 H4 1 1 5 0 109.523 -1.026 0.015 -0.009 0.227 H4 C2 #2 C3 5 1 1 0 109.523 -1.026 0.004 -0.001 0.070 H3 C2 #2 H4 5 1 5 0 106.946 -1.890 0.003 -0.002 0.115 H4 C2 #2 H3 5 1 5 0 106.946 -1.890 0.004 -0.002 0.115 C2 C3 #3 C4 1 1 1 0 110.278 0.670 0.015 0.005 0.206 C4 C3 #3 C2 1 1 1 0 110.278 0.670 0.015 0.005 0.206 C2 C3 #3 H5 1 1 5 0 110.145 -0.404 0.015 -0.003 0.227 H5 C3 #3 C2 5 1 1 0 110.145 -0.404 0.002 0.000 0.070 C2 C3 #3 H6 1 1 5 0 109.547 -1.002 0.015 -0.009 0.227 H6 C3 #3 C2 5 1 1 0 109.547 -1.002 0.004 -0.001 0.070 C4 C3 #3 H5 1 1 5 0 110.144 -0.405 0.015 -0.003 0.227 H5 C3 #3 C4 5 1 1 0 110.144 -0.405 0.002 0.000 0.070 C4 C3 #3 H6 1 1 5 0 109.533 -1.016 0.015 -0.009 0.227 H6 C3 #3 C4 5 1 1 0 109.533 -1.016 0.004 -0.001 0.070 H5 C3 #3 H6 5 1 5 0 107.138 -1.698 0.002 -0.001 0.115 H6 C3 #3 H5 5 1 5 0 107.138 -1.698 0.004 -0.002 0.115 C3 C4 #4 C5 1 1 1 0 111.481 1.873 0.015 0.015 0.206 C5 C4 #4 C3 1 1 1 0 111.481 1.873 0.023 0.022 0.206 C3 C4 #4 H7 1 1 5 0 109.473 -1.076 0.015 -0.009 0.227 H7 C4 #4 C3 5 1 1 0 109.473 -1.076 0.004 -0.001 0.070 C3 C4 #4 H8 1 1 5 0 109.666 -0.883 0.015 -0.008 0.227 H8 C4 #4 C3 5 1 1 0 109.666 -0.883 0.003 0.000 0.070 C5 C4 #4 H7 1 1 5 0 109.504 -1.045 0.023 -0.013 0.227 H7 C4 #4 C5 5 1 1 0 109.504 -1.045 0.004 -0.001 0.070 C5 C4 #4 H8 1 1 5 0 109.695 -0.854 0.023 -0.011 0.227 H8 C4 #4 C5 5 1 1 0 109.695 -0.854 0.003 0.000 0.070 H7 C4 #4 H8 5 1 5 0 106.912 -1.924 0.004 -0.002 0.115 H8 C4 #4 H7 5 1 5 0 106.912 -1.924 0.003 -0.002 0.115 C4 C5 #5 N1 1 1 8 0 111.414 3.124 0.023 0.024 0.136 N1 C5 #5 C4 8 1 1 0 111.414 3.124 0.023 0.052 0.282 C4 C5 #5 H9 1 1 5 0 107.147 -3.402 0.023 -0.044 0.227 H9 C5 #5 C4 5 1 1 0 107.147 -3.402 0.002 -0.001 0.070 C4 C5 #5 H10 1 1 5 0 109.574 -0.975 0.023 -0.013 0.227 H10 C5 #5 C4 5 1 1 0 109.574 -0.975 0.005 -0.001 0.070 N1 C5 #5 H9 8 1 5 0 110.413 0.116 0.023 0.002 0.358 H9 C5 #5 N1 5 1 8 0 110.413 0.116 0.002 0.000 0.027 N1 C5 #5 H10 8 1 5 0 110.806 0.509 0.023 0.011 0.358 H10 C5 #5 N1 5 1 8 0 110.806 0.509 0.005 0.000 0.027 H9 C5 #5 H10 5 1 5 0 107.338 -1.498 0.002 -0.001 0.115 H10 C5 #5 H9 5 1 5 0 107.338 -1.498 0.005 -0.002 0.115 C1 N1 #6 C5 1 8 1 0 110.161 3.143 0.025 0.061 0.312 C5 N1 #6 C1 1 8 1 0 110.161 3.143 0.023 0.058 0.312 C1 N1 #6 C6 1 8 1 0 109.355 2.337 0.025 0.045 0.312 C6 N1 #6 C1 1 8 1 0 109.355 2.337 0.033 0.061 0.312 C5 N1 #6 C6 1 8 1 0 111.339 4.321 0.023 0.079 0.312 C6 N1 #6 C5 1 8 1 0 111.339 4.321 0.033 0.112 0.312 N1 C6 #7 C7 8 1 1 0 112.928 4.638 0.033 0.109 0.282 C7 C6 #7 N1 1 1 8 0 112.928 4.638 0.028 0.045 0.136 N1 C6 #7 H11 8 1 5 0 110.694 0.397 0.033 0.012 0.358 H11 C6 #7 N1 5 1 8 0 110.694 0.397 0.004 0.000 0.027 N1 C6 #7 H12 8 1 5 0 107.796 -2.501 0.033 -0.075 0.358 H12 C6 #7 N1 5 1 8 0 107.796 -2.501 0.002 0.000 0.027 C7 C6 #7 H11 1 1 5 0 110.487 -0.062 0.028 -0.001 0.227 H11 C6 #7 C7 5 1 1 0 110.487 -0.062 0.004 0.000 0.070 C7 C6 #7 H12 1 1 5 0 108.192 -2.357 0.028 -0.038 0.227 H12 C6 #7 C7 5 1 1 0 108.192 -2.357 0.002 -0.001 0.070 H11 C6 #7 H12 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115 H12 C6 #7 H11 5 1 5 0 106.465 -2.371 0.002 -0.001 0.115 C6 C7 #8 N2 1 1 68 0 114.665 7.470 0.028 0.099 0.186 N2 C7 #8 C6 68 1 1 0 114.665 7.470 0.050 0.117 0.125 C6 C7 #8 H13 1 1 5 0 111.341 0.792 0.028 0.013 0.227 H13 C7 #8 C6 5 1 1 0 111.341 0.792 0.003 0.000 0.070 C6 C7 #8 H14 1 1 5 0 110.437 -0.112 0.028 -0.002 0.227 H14 C7 #8 C6 5 1 1 0 110.437 -0.112 0.003 0.000 0.070 N2 C7 #8 H13 68 1 5 0 106.264 2.447 0.050 0.066 0.216 H13 C7 #8 N2 5 1 68 0 106.264 2.447 0.003 0.001 0.041 N2 C7 #8 H14 68 1 5 0 104.768 0.951 0.050 0.026 0.216 H14 C7 #8 N2 5 1 68 0 104.768 0.951 0.003 0.000 0.041 H13 C7 #8 H14 5 1 5 0 109.011 0.175 0.003 0.000 0.115 H14 C7 #8 H13 5 1 5 0 109.011 0.175 0.003 0.000 0.115 C7 N2 #9 C8 1 68 1 0 110.649 2.411 0.050 0.065 0.217 C8 N2 #9 C7 1 68 1 0 110.649 2.411 0.041 0.054 0.217 C7 N2 #9 C12 1 68 1 0 108.045 -0.193 0.050 -0.005 0.217 C12 N2 #9 C7 1 68 1 0 108.045 -0.193 0.043 -0.005 0.217 C7 N2 #9 O1 1 68 32 0 109.153 -1.604 0.050 0.009 -0.047 O1 N2 #9 C7 32 68 1 0 109.153 -1.604 0.024 -0.048 0.503 C8 N2 #9 C12 1 68 1 0 108.759 0.521 0.041 0.012 0.217 C12 N2 #9 C8 1 68 1 0 108.759 0.521 0.043 0.012 0.217 C8 N2 #9 O1 1 68 32 0 110.421 -0.336 0.041 0.002 -0.047 O1 N2 #9 C8 32 68 1 0 110.421 -0.336 0.024 -0.010 0.503 C12 N2 #9 O1 1 68 32 0 109.775 -0.982 0.043 0.005 -0.047 O1 N2 #9 C12 32 68 1 0 109.775 -0.982 0.024 -0.029 0.503 N2 C8 #10 C9 68 1 1 0 112.490 5.295 0.041 0.069 0.125 C9 C8 #10 N2 1 1 68 0 112.490 5.295 0.017 0.042 0.186 N2 C8 #10 H15 68 1 5 0 106.664 2.847 0.041 0.064 0.216 H15 C8 #10 N2 5 1 68 0 106.664 2.847 0.003 0.001 0.041 N2 C8 #10 H16 68 1 5 0 107.042 3.225 0.041 0.072 0.216 H16 C8 #10 N2 5 1 68 0 107.042 3.225 0.000 0.000 0.041 C9 C8 #10 H15 1 1 5 0 111.265 0.716 0.017 0.007 0.227 H15 C8 #10 C9 5 1 1 0 111.265 0.716 0.003 0.000 0.070 C9 C8 #10 H16 1 1 5 0 109.496 -1.053 0.017 -0.010 0.227 H16 C8 #10 C9 5 1 1 0 109.496 -1.053 0.000 0.000 0.070 H15 C8 #10 H16 5 1 5 0 109.752 0.916 0.003 0.001 0.115 H16 C8 #10 H15 5 1 5 0 109.752 0.916 0.000 0.000 0.115 C8 C9 #11 C10 1 1 1 0 111.504 1.896 0.017 0.017 0.206 C10 C9 #11 C8 1 1 1 0 111.504 1.896 0.015 0.015 0.206 C8 C9 #11 H17 1 1 5 0 109.765 -0.784 0.017 -0.008 0.227 H17 C9 #11 C8 5 1 1 0 109.765 -0.784 0.004 -0.001 0.070 C8 C9 #11 H18 1 1 5 0 109.570 -0.979 0.017 -0.010 0.227 H18 C9 #11 C8 5 1 1 0 109.570 -0.979 0.003 0.000 0.070 C10 C9 #11 H17 1 1 5 0 109.274 -1.275 0.015 -0.011 0.227 H17 C9 #11 C10 5 1 1 0 109.274 -1.275 0.004 -0.001 0.070 C10 C9 #11 H18 1 1 5 0 109.677 -0.872 0.015 -0.007 0.227 H18 C9 #11 C10 5 1 1 0 109.677 -0.872 0.003 0.000 0.070 H17 C9 #11 H18 5 1 5 0 106.942 -1.894 0.004 -0.002 0.115 H18 C9 #11 H17 5 1 5 0 106.942 -1.894 0.003 -0.001 0.115 C9 C10 #12 C11 1 1 1 0 110.679 1.071 0.015 0.008 0.206 C11 C10 #12 C9 1 1 1 0 110.679 1.071 0.015 0.008 0.206 C9 C10 #12 H19 1 1 5 0 109.605 -0.944 0.015 -0.008 0.227 H19 C10 #12 C9 5 1 1 0 109.605 -0.944 0.004 -0.001 0.070 C9 C10 #12 H20 1 1 5 0 109.897 -0.652 0.015 -0.006 0.227 H20 C10 #12 C9 5 1 1 0 109.897 -0.652 0.003 0.000 0.070 C11 C10 #12 H19 1 1 5 0 109.635 -0.914 0.015 -0.008 0.227 H19 C10 #12 C11 5 1 1 0 109.635 -0.914 0.004 -0.001 0.070 C11 C10 #12 H20 1 1 5 0 109.899 -0.650 0.015 -0.006 0.227 H20 C10 #12 C11 5 1 1 0 109.899 -0.650 0.003 0.000 0.070 H19 C10 #12 H20 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115 H20 C10 #12 H19 5 1 5 0 107.054 -1.782 0.003 -0.001 0.115 C10 C11 #13 C12 1 1 1 0 111.067 1.459 0.015 0.011 0.206 C12 C11 #13 C10 1 1 1 0 111.067 1.459 0.015 0.011 0.206 C10 C11 #13 H21 1 1 5 0 109.401 -1.148 0.015 -0.010 0.227 H21 C11 #13 C10 5 1 1 0 109.401 -1.148 0.004 -0.001 0.070 C10 C11 #13 H22 1 1 5 0 109.690 -0.859 0.015 -0.007 0.227 H22 C11 #13 C10 5 1 1 0 109.690 -0.859 0.003 0.000 0.070 C12 C11 #13 H21 1 1 5 0 109.952 -0.597 0.015 -0.005 0.227 H21 C11 #13 C12 5 1 1 0 109.952 -0.597 0.004 0.000 0.070 C12 C11 #13 H22 1 1 5 0 109.635 -0.914 0.015 -0.008 0.227 H22 C11 #13 C12 5 1 1 0 109.635 -0.914 0.003 0.000 0.070 H21 C11 #13 H22 5 1 5 0 107.009 -1.827 0.004 -0.002 0.115 H22 C11 #13 H21 5 1 5 0 107.009 -1.827 0.003 -0.001 0.115 N2 C12 #14 C11 68 1 1 0 112.605 5.410 0.043 0.073 0.125 C11 C12 #14 N2 1 1 68 0 112.605 5.410 0.015 0.038 0.186 N2 C12 #14 H23 68 1 5 0 106.560 2.743 0.043 0.064 0.216 H23 C12 #14 N2 5 1 68 0 106.560 2.743 0.003 0.001 0.041 N2 C12 #14 H24 68 1 5 0 106.438 2.621 0.043 0.061 0.216 H24 C12 #14 N2 5 1 68 0 106.438 2.621 0.003 0.001 0.041 C11 C12 #14 H23 1 1 5 0 111.097 0.548 0.015 0.005 0.227 H23 C12 #14 C11 5 1 1 0 111.097 0.548 0.003 0.000 0.070 C11 C12 #14 H24 1 1 5 0 110.549 0.000 0.015 0.000 0.227 H24 C12 #14 C11 5 1 1 0 110.549 0.000 0.003 0.000 0.070 H23 C12 #14 H24 5 1 5 0 109.393 0.557 0.003 0.001 0.115 H24 C12 #14 H23 5 1 5 0 109.393 0.557 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.3079 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #7 1 8 1 1 52.580 0.000 0.000 C1 N1 C6 C5 #5 1 8 1 1 -52.204 0.000 0.000 C5 N1 C6 C1 #1 1 8 1 1 53.169 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.394 0.523 0.103 0.681 0.332 C1 C2 #2 C3 #3 H5 1 1 1 5 0 -174.169 0.001 0.639 -0.630 0.264 C1 C2 #2 C3 #3 H6 1 1 1 5 0 68.231 -0.093 0.639 -0.630 0.264 C1 N1 #6 C5 #5 C4 1 8 1 1 0 58.929 0.244 -0.439 0.786 0.272 C1 N1 #6 C5 #5 H9 1 8 1 5 0 177.866 0.001 0.393 -0.385 0.562 C1 N1 #6 C5 #5 H10 1 8 1 5 0 -63.347 -0.019 0.393 -0.385 0.562 C1 N1 #6 C6 #7 C7 1 8 1 1 0 -167.635 0.058 -0.439 0.786 0.272 C1 N1 #6 C6 #7 H11 1 8 1 5 0 67.893 -0.036 0.393 -0.385 0.562 C1 N1 #6 C6 #7 H12 1 8 1 5 0 -48.176 0.166 0.393 -0.385 0.562 C2 C1 #1 N1 #6 C5 1 1 8 1 0 -59.233 0.249 -0.439 0.786 0.272 C2 C1 #1 N1 #6 C6 1 1 8 1 0 178.095 0.001 -0.439 0.786 0.272 C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.287 0.523 0.103 0.681 0.332 C2 C3 #3 C4 #4 H7 1 1 1 5 0 -69.025 -0.101 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H8 1 1 1 5 0 173.972 0.001 0.639 -0.630 0.264 C3 C2 #2 C1 #1 N1 1 1 1 8 0 56.522 -1.157 -1.420 -0.092 1.101 C3 C2 #2 C1 #1 H1 1 1 1 5 0 177.011 0.000 0.639 -0.630 0.264 C3 C2 #2 C1 #1 H2 1 1 1 5 0 -66.534 -0.076 0.639 -0.630 0.264 C3 C4 #4 C5 #5 N1 1 1 1 8 0 -56.152 -1.158 -1.420 -0.092 1.101 C3 C4 #4 C5 #5 H9 1 1 1 5 0 -177.020 0.000 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H10 1 1 1 5 0 66.831 -0.079 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H3 1 1 1 5 0 -174.010 0.001 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H4 1 1 1 5 0 68.900 -0.100 0.639 -0.630 0.264 C4 C5 #5 N1 #6 C6 1 1 8 1 0 -179.572 0.000 -0.439 0.786 0.272 C5 C4 #4 C3 #3 H5 1 1 1 5 0 174.063 0.001 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H6 1 1 1 5 0 -68.346 -0.094 0.639 -0.630 0.264 C5 N1 #6 C1 #1 H1 1 8 1 5 0 -178.563 0.001 0.393 -0.385 0.562 C5 N1 #6 C1 #1 H2 1 8 1 5 0 63.174 -0.018 0.393 -0.385 0.562 C5 N1 #6 C6 #7 C7 1 8 1 1 0 70.399 0.424 -0.439 0.786 0.272 C5 N1 #6 C6 #7 H11 1 8 1 5 0 -54.074 0.073 0.393 -0.385 0.562 C5 N1 #6 C6 #7 H12 1 8 1 5 0 -170.143 0.028 0.393 -0.385 0.562 N1 C1 #1 C2 #2 H3 8 1 1 5 0 178.110 -0.001 -0.744 -1.235 0.337 N1 C1 #1 C2 #2 H4 8 1 1 5 0 -64.737 -1.536 -0.744 -1.235 0.337 N1 C5 #5 C4 #4 H7 8 1 1 5 0 65.142 -1.539 -0.744 -1.235 0.337 N1 C5 #5 C4 #4 H8 8 1 1 5 0 -177.820 -0.001 -0.744 -1.235 0.337 N1 C6 #7 C7 #8 N2 8 1 1 68 0 174.037 0.007 0.000 0.000 0.300 N1 C6 #7 C7 #8 H13 8 1 1 5 0 53.355 -1.379 -0.744 -1.235 0.337 N1 C6 #7 C7 #8 H14 8 1 1 5 0 -67.898 -1.558 -0.744 -1.235 0.337 C6 N1 #6 C1 #1 H1 1 8 1 5 0 58.765 0.018 0.393 -0.385 0.562 C6 N1 #6 C1 #1 H2 1 8 1 5 0 -59.498 0.011 0.393 -0.385 0.562 C6 N1 #6 C5 #5 H9 1 8 1 5 0 -60.636 0.001 0.393 -0.385 0.562 C6 N1 #6 C5 #5 H10 1 8 1 5 0 58.152 0.024 0.393 -0.385 0.562 C6 C7 #8 N2 #9 C8 1 1 68 1 0 -67.777 0.027 -0.117 0.090 0.751 C6 C7 #8 N2 #9 C12 1 1 68 1 0 173.262 0.024 -0.117 0.090 0.751 C6 C7 #8 N2 #9 O1 1 1 68 32 0 53.932 -0.180 -0.090 -0.169 0.075 C7 N2 #9 C8 #10 C9 1 68 1 1 0 -174.206 0.018 -0.117 0.090 0.751 C7 N2 #9 C8 #10 H15 1 68 1 5 0 -51.952 0.053 0.134 -0.112 0.329 C7 N2 #9 C8 #10 H16 1 68 1 5 0 65.481 0.009 0.134 -0.112 0.329 C7 N2 #9 C12 #14 C11 1 68 1 1 0 176.402 0.007 -0.117 0.090 0.751 C7 N2 #9 C12 #14 H23 1 68 1 5 0 54.358 0.039 0.134 -0.112 0.329 C7 N2 #9 C12 #14 H24 1 68 1 5 0 -62.315 0.012 0.134 -0.112 0.329 N2 C7 #8 C6 #7 H11 68 1 1 5 0 -61.378 0.000 0.000 0.000 0.136 N2 C7 #8 C6 #7 H12 68 1 1 5 0 54.807 0.002 0.000 0.000 0.136 N2 C8 #10 C9 #11 C10 68 1 1 1 0 55.985 0.003 0.000 0.000 0.300 N2 C8 #10 C9 #11 H17 68 1 1 5 0 -65.251 0.003 0.000 0.000 0.136 N2 C8 #10 C9 #11 H18 68 1 1 5 0 177.596 0.001 0.000 0.000 0.136 N2 C12 #14 C11 #13 C10 68 1 1 1 0 -56.747 0.002 0.000 0.000 0.300 N2 C12 #14 C11 #13 H21 68 1 1 5 0 64.487 0.002 0.000 0.000 0.136 N2 C12 #14 C11 #13 H22 68 1 1 5 0 -178.131 0.000 0.000 0.000 0.136 C8 N2 #9 C7 #8 H13 1 68 1 5 0 55.667 0.033 0.134 -0.112 0.329 C8 N2 #9 C7 #8 H14 1 68 1 5 0 170.997 0.016 0.134 -0.112 0.329 C8 N2 #9 C12 #14 C11 1 68 1 1 0 56.247 -0.022 -0.117 0.090 0.751 C8 N2 #9 C12 #14 H23 1 68 1 5 0 -65.797 0.009 0.134 -0.112 0.329 C8 N2 #9 C12 #14 H24 1 68 1 5 0 177.530 0.001 0.134 -0.112 0.329 C8 C9 #11 C10 #12 C11 1 1 1 1 0 -54.178 0.537 0.103 0.681 0.332 C8 C9 #11 C10 #12 H19 1 1 1 5 0 66.866 -0.079 0.639 -0.630 0.264 C8 C9 #11 C10 #12 H20 1 1 1 5 0 -175.747 0.001 0.639 -0.630 0.264 C9 C8 #10 N2 #9 C12 1 1 68 1 0 -55.678 -0.021 -0.117 0.090 0.751 C9 C8 #10 N2 #9 O1 1 1 68 32 0 64.834 -0.201 -0.090 -0.169 0.075 C9 C10 #12 C11 #13 C12 1 1 1 1 0 54.418 0.539 0.103 0.681 0.332 C9 C10 #12 C11 #13 H21 1 1 1 5 0 -67.138 -0.082 0.639 -0.630 0.264 C9 C10 #12 C11 #13 H22 1 1 1 5 0 175.770 0.001 0.639 -0.630 0.264 C10 C9 #11 C8 #10 H15 1 1 1 5 0 -63.629 -0.042 0.639 -0.630 0.264 C10 C9 #11 C8 #10 H16 1 1 1 5 0 174.871 0.001 0.639 -0.630 0.264 C10 C11 #13 C12 #14 H23 1 1 1 5 0 62.695 -0.030 0.639 -0.630 0.264 C10 C11 #13 C12 #14 H24 1 1 1 5 0 -175.657 0.001 0.639 -0.630 0.264 C11 C10 #12 C9 #11 H17 1 1 1 5 0 67.343 -0.084 0.639 -0.630 0.264 C11 C10 #12 C9 #11 H18 1 1 1 5 0 -175.728 0.001 0.639 -0.630 0.264 C11 C12 #14 N2 #9 O1 1 1 68 32 0 -64.662 -0.201 -0.090 -0.169 0.075 C12 N2 #9 C7 #8 H13 1 68 1 5 0 -63.294 0.010 0.134 -0.112 0.329 C12 N2 #9 C7 #8 H14 1 68 1 5 0 52.035 0.053 0.134 -0.112 0.329 C12 N2 #9 C8 #10 H15 1 68 1 5 0 66.576 0.009 0.134 -0.112 0.329 C12 N2 #9 C8 #10 H16 1 68 1 5 0 -175.990 0.003 0.134 -0.112 0.329 C12 C11 #13 C10 #12 H19 1 1 1 5 0 -66.609 -0.077 0.639 -0.630 0.264 C12 C11 #13 C10 #12 H20 1 1 1 5 0 175.986 0.001 0.639 -0.630 0.264 O1 N2 #9 C7 #8 H13 32 68 1 5 0 177.376 0.001 0.072 0.218 0.093 O1 N2 #9 C7 #8 H14 32 68 1 5 0 -67.295 0.239 0.072 0.218 0.093 O1 N2 #9 C8 #10 H15 32 68 1 5 0 -172.912 0.007 0.072 0.218 0.093 O1 N2 #9 C8 #10 H16 32 68 1 5 0 -55.478 0.206 0.072 0.218 0.093 O1 N2 #9 C12 #14 H23 32 68 1 5 0 173.293 0.006 0.072 0.218 0.093 O1 N2 #9 C12 #14 H24 32 68 1 5 0 56.620 0.209 0.072 0.218 0.093 H1 C1 #1 C2 #2 H3 5 1 1 5 0 -61.401 -0.858 0.284 -1.386 0.314 H1 C1 #1 C2 #2 H4 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314 H2 C1 #1 C2 #2 H3 5 1 1 5 0 55.054 -0.703 0.284 -1.386 0.314 H2 C1 #1 C2 #2 H4 5 1 1 5 0 172.207 -0.011 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H5 5 1 1 5 0 64.215 -0.916 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H6 5 1 1 5 0 -53.385 -0.657 0.284 -1.386 0.314 H4 C2 #2 C3 #3 H5 5 1 1 5 0 -52.875 -0.643 0.284 -1.386 0.314 H4 C2 #2 C3 #3 H6 5 1 1 5 0 -170.476 -0.017 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H7 5 1 1 5 0 52.750 -0.639 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 -64.253 -0.917 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H7 5 1 1 5 0 170.341 -0.017 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H8 5 1 1 5 0 53.339 -0.656 0.284 -1.386 0.314 H7 C4 #4 C5 #5 H9 5 1 1 5 0 -55.726 -0.721 0.284 -1.386 0.314 H7 C4 #4 C5 #5 H10 5 1 1 5 0 -171.874 -0.012 0.284 -1.386 0.314 H8 C4 #4 C5 #5 H9 5 1 1 5 0 61.312 -0.856 0.284 -1.386 0.314 H8 C4 #4 C5 #5 H10 5 1 1 5 0 -54.837 -0.697 0.284 -1.386 0.314 H11 C6 #7 C7 #8 H13 5 1 1 5 0 177.940 -0.001 0.284 -1.386 0.314 H11 C6 #7 C7 #8 H14 5 1 1 5 0 56.687 -0.746 0.284 -1.386 0.314 H12 C6 #7 C7 #8 H13 5 1 1 5 0 -65.875 -0.947 0.284 -1.386 0.314 H12 C6 #7 C7 #8 H14 5 1 1 5 0 172.872 -0.009 0.284 -1.386 0.314 H15 C8 #10 C9 #11 H17 5 1 1 5 0 175.135 -0.004 0.284 -1.386 0.314 H15 C8 #10 C9 #11 H18 5 1 1 5 0 57.982 -0.778 0.284 -1.386 0.314 H16 C8 #10 C9 #11 H17 5 1 1 5 0 53.635 -0.664 0.284 -1.386 0.314 H16 C8 #10 C9 #11 H18 5 1 1 5 0 -63.518 -0.902 0.284 -1.386 0.314 H17 C9 #11 C10 #12 H19 5 1 1 5 0 -171.613 -0.013 0.284 -1.386 0.314 H17 C9 #11 C10 #12 H20 5 1 1 5 0 -54.225 -0.680 0.284 -1.386 0.314 H18 C9 #11 C10 #12 H19 5 1 1 5 0 -54.683 -0.693 0.284 -1.386 0.314 H18 C9 #11 C10 #12 H20 5 1 1 5 0 62.704 -0.886 0.284 -1.386 0.314 H19 C10 #12 C11 #13 H21 5 1 1 5 0 171.834 -0.012 0.284 -1.386 0.314 H19 C10 #12 C11 #13 H22 5 1 1 5 0 54.743 -0.694 0.284 -1.386 0.314 H20 C10 #12 C11 #13 H21 5 1 1 5 0 54.429 -0.686 0.284 -1.386 0.314 H20 C10 #12 C11 #13 H22 5 1 1 5 0 -62.662 -0.885 0.284 -1.386 0.314 H21 C11 #13 C12 #14 H23 5 1 1 5 0 -176.071 -0.003 0.284 -1.386 0.314 H21 C11 #13 C12 #14 H24 5 1 1 5 0 -54.423 -0.686 0.284 -1.386 0.314 H22 C11 #13 C12 #14 H23 5 1 1 5 0 -58.689 -0.796 0.284 -1.386 0.314 H22 C11 #13 C12 #14 H24 5 1 1 5 0 62.959 -0.891 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -25.5390 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.688 27.639 67.065 -39.426 9.743 -3.694 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.894 1.370 2.366 -0.996 0.000 3.938 0.068 C5 #5 C2 #2 2.898 1.344 2.330 -0.986 0.000 3.938 0.068 N1 #6 C3 #3 2.937 1.357 2.362 -1.005 0.000 3.984 0.070 C6 #7 C2 #2 3.789 -0.064 0.110 -0.174 0.000 3.938 0.068 C6 #7 C3 #3 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068 C6 #7 C4 #4 3.808 -0.065 0.104 -0.169 0.000 3.938 0.068 C7 #8 C1 #1 3.795 -0.064 0.108 -0.173 4.477 3.938 0.068 C7 #8 C4 #4 4.448 -0.047 0.014 -0.061 0.000 3.938 0.068 C7 #8 C5 #5 3.073 0.602 1.278 -0.677 5.512 3.938 0.068 N2 #9 N1 #6 3.893 -0.071 0.077 -0.148 0.921 3.917 0.071 C8 #10 N1 #6 4.421 -0.053 0.018 -0.071 -15.402 3.984 0.070 C8 #10 C6 #7 3.129 0.451 1.053 -0.602 5.414 3.938 0.068 C9 #11 C7 #8 3.876 -0.067 0.083 -0.150 0.000 3.938 0.068 C10 #12 C7 #8 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068 C10 #12 N2 #9 2.976 0.758 1.515 -0.757 0.000 3.867 0.069 C11 #13 C7 #8 3.851 -0.067 0.090 -0.157 0.000 3.938 0.068 C11 #13 C8 #10 2.922 1.210 2.144 -0.934 0.000 3.938 0.068 C12 #14 C6 #7 3.877 -0.067 0.083 -0.150 4.383 3.938 0.068 C12 #14 C9 #11 2.915 1.250 2.200 -0.950 0.000 3.938 0.068 O1 #15 N1 #6 4.307 -0.051 0.016 -0.067 46.305 3.850 0.070 O1 #15 C6 #7 2.892 0.867 1.671 -0.803 -17.144 3.795 0.069 O1 #15 C9 #11 2.961 0.616 1.307 -0.691 0.000 3.795 0.069 O1 #15 C10 #12 3.543 -0.052 0.164 -0.216 0.000 3.795 0.069 O1 #15 C11 #13 2.950 0.651 1.358 -0.707 0.000 3.795 0.069 H1 #16 C3 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H1 #16 C4 #4 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H1 #16 C5 #5 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H1 #16 C6 #7 2.644 0.568 0.980 -0.412 0.000 3.599 0.028 H2 #17 C3 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H2 #17 C4 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H2 #17 C5 #5 2.705 0.424 0.780 -0.356 0.000 3.599 0.028 H2 #17 C6 #7 2.667 0.511 0.902 -0.391 0.000 3.599 0.028 H3 #18 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H3 #18 C5 #5 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H3 #18 N1 #6 3.425 -0.021 0.065 -0.086 0.000 3.667 0.028 H3 #18 H1 #16 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H3 #18 H2 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H4 #19 C4 #4 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H4 #19 C5 #5 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H4 #19 N1 #6 2.772 0.389 0.728 -0.339 0.000 3.667 0.028 H4 #19 H1 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H4 #19 H2 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #20 C1 #1 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H5 #20 C5 #5 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H5 #20 N1 #6 3.909 -0.024 0.012 -0.036 0.000 3.667 0.028 H5 #20 H3 #18 2.520 0.036 0.161 -0.126 0.000 2.970 0.022 H5 #20 H4 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H6 #21 C1 #1 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H6 #21 C5 #5 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H6 #21 N1 #6 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028 H6 #21 H2 #17 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022 H6 #21 H3 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H6 #21 H4 #19 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #22 C1 #1 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H7 #22 C2 #2 2.809 0.248 0.528 -0.280 0.000 3.599 0.028 H7 #22 N1 #6 2.773 0.387 0.725 -0.339 0.000 3.667 0.028 H7 #22 H4 #19 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022 H7 #22 H5 #20 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H7 #22 H6 #21 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H8 #23 C1 #1 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028 H8 #23 C2 #2 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H8 #23 N1 #6 3.424 -0.021 0.066 -0.087 0.000 3.667 0.028 H8 #23 H5 #20 2.520 0.036 0.161 -0.126 0.000 2.970 0.022 H8 #23 H6 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H9 #24 C1 #1 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H9 #24 C2 #2 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H9 #24 C3 #3 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028 H9 #24 C6 #7 2.705 0.426 0.782 -0.357 0.000 3.599 0.028 H9 #24 C7 #8 2.739 0.359 0.689 -0.329 0.000 3.599 0.028 H9 #24 H7 #22 2.423 0.089 0.251 -0.162 0.000 2.970 0.022 H9 #24 H8 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H10 #25 C1 #1 2.707 0.421 0.776 -0.355 0.000 3.599 0.028 H10 #25 C2 #2 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028 H10 #25 C3 #3 2.821 0.233 0.506 -0.273 0.000 3.599 0.028 H10 #25 C6 #7 2.692 0.452 0.820 -0.368 0.000 3.599 0.028 H10 #25 C7 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H10 #25 H2 #17 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H10 #25 H6 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 H10 #25 H7 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #25 H8 #23 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H11 #26 C1 #1 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H11 #26 C5 #5 2.662 0.523 0.918 -0.395 0.000 3.599 0.028 H11 #26 N2 #9 2.857 0.120 0.348 -0.228 0.000 3.489 0.031 H11 #26 C8 #10 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H11 #26 O1 #15 2.622 0.318 0.667 -0.350 0.000 3.368 0.034 H11 #26 H1 #16 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #26 H2 #17 2.528 0.032 0.156 -0.123 0.000 2.970 0.022 H11 #26 H9 #24 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H11 #26 H10 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H12 #27 C1 #1 2.533 0.936 1.479 -0.543 0.000 3.599 0.028 H12 #27 C5 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H12 #27 N2 #9 2.771 0.209 0.487 -0.278 0.000 3.489 0.031 H12 #27 C8 #10 2.746 0.347 0.671 -0.324 0.000 3.599 0.028 H12 #27 O1 #15 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034 H12 #27 H1 #16 2.284 0.238 0.475 -0.237 0.000 2.970 0.022 H12 #27 H2 #17 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022 H13 #28 C5 #5 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H13 #28 N1 #6 2.750 0.432 0.789 -0.357 0.000 3.667 0.028 H13 #28 C8 #10 2.659 0.531 0.929 -0.398 0.000 3.599 0.028 H13 #28 C12 #14 2.675 0.491 0.874 -0.383 0.000 3.599 0.028 H13 #28 O1 #15 3.276 -0.034 0.049 -0.083 0.000 3.368 0.034 H13 #28 H9 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #28 H11 #26 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H13 #28 H12 #27 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H14 #29 C5 #5 2.839 0.210 0.472 -0.261 0.000 3.599 0.028 H14 #29 N1 #6 2.846 0.267 0.554 -0.286 0.000 3.667 0.028 H14 #29 C8 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H14 #29 C12 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028 H14 #29 O1 #15 2.615 0.330 0.685 -0.355 0.000 3.368 0.034 H14 #29 H9 #24 2.197 0.400 0.703 -0.303 0.000 2.970 0.022 H14 #29 H10 #25 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H14 #29 H11 #26 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H14 #29 H12 #27 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H15 #30 C6 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H15 #30 C7 #8 2.633 0.599 1.023 -0.424 0.000 3.599 0.028 H15 #30 C10 #12 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H15 #30 C11 #13 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H15 #30 C12 #14 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H15 #30 O1 #15 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034 H15 #30 H12 #27 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022 H15 #30 H13 #28 2.313 0.197 0.415 -0.218 0.000 2.970 0.022 H16 #31 C6 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H16 #31 C7 #8 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H16 #31 C10 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H16 #31 C11 #13 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028 H16 #31 C12 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H16 #31 O1 #15 2.569 0.426 0.825 -0.398 0.000 3.368 0.034 H16 #31 H11 #26 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022 H16 #31 H12 #27 2.111 0.644 1.036 -0.392 0.000 2.970 0.022 H16 #31 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H17 #32 N2 #9 2.822 0.152 0.400 -0.247 0.000 3.489 0.031 H17 #32 C11 #13 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H17 #32 C12 #14 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H17 #32 O1 #15 2.708 0.187 0.471 -0.284 0.000 3.368 0.034 H17 #32 H15 #30 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H17 #32 H16 #31 2.445 0.075 0.227 -0.153 0.000 2.970 0.022 H18 #33 N2 #9 3.472 -0.031 0.033 -0.064 0.000 3.489 0.031 H18 #33 C11 #13 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H18 #33 H15 #30 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H18 #33 H16 #31 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H19 #34 N2 #9 3.405 -0.031 0.042 -0.073 0.000 3.489 0.031 H19 #34 C8 #10 2.816 0.239 0.514 -0.275 0.000 3.599 0.028 H19 #34 C12 #14 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H19 #34 H15 #30 2.669 -0.005 0.082 -0.086 0.000 2.970 0.022 H19 #34 H17 #32 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H19 #34 H18 #33 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H20 #35 C8 #10 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H20 #35 C12 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H20 #35 H17 #32 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H20 #35 H18 #33 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H21 #36 N2 #9 2.820 0.154 0.403 -0.249 0.000 3.489 0.031 H21 #36 C8 #10 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H21 #36 C9 #11 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H21 #36 O1 #15 2.692 0.208 0.503 -0.295 0.000 3.368 0.034 H21 #36 H17 #32 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H21 #36 H19 #34 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H21 #36 H20 #35 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H22 #37 N2 #9 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031 H22 #37 C9 #11 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H22 #37 H19 #34 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H22 #37 H20 #35 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H23 #38 C7 #8 2.601 0.693 1.152 -0.459 0.000 3.599 0.028 H23 #38 C8 #10 2.708 0.419 0.773 -0.354 0.000 3.599 0.028 H23 #38 C9 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H23 #38 C10 #12 2.794 0.269 0.559 -0.290 0.000 3.599 0.028 H23 #38 O1 #15 3.278 -0.034 0.049 -0.082 0.000 3.368 0.034 H23 #38 H13 #28 2.337 0.169 0.373 -0.204 0.000 2.970 0.022 H23 #38 H14 #29 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 H23 #38 H15 #30 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H23 #38 H19 #34 2.644 -0.001 0.092 -0.092 0.000 2.970 0.022 H23 #38 H21 #36 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H23 #38 H22 #37 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H24 #39 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028 H24 #39 C8 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H24 #39 C10 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H24 #39 O1 #15 2.559 0.450 0.858 -0.408 0.000 3.368 0.034 H24 #39 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H24 #39 H14 #29 2.281 0.243 0.481 -0.239 0.000 2.970 0.022 H24 #39 H21 #36 2.468 0.061 0.204 -0.144 0.000 2.970 0.022 H24 #39 H22 #37 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CULVEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32 O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700 O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -28.97125 Bond Stretching 3.42414 Angle Bending 10.40377 Out-of-Plane Bending 0.00000 Stretch-Bend -0.61844 Bond Torsion Rotatable Bonds -0.26194 Ring Bonds 5.04387 Total Torsion 4.78194 Nonbonded vdW Repulsion 48.92278 vdW Attraction -32.10824 Net vdW 16.81454 Electrostatic -63.77719 RMS gradient = 1.77E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 CL1 #2 25 12 0 2.001 2.023 -0.022 0.108 3.063 P1 #1 O1 #3 25 6 0 1.610 1.630 -0.020 0.155 5.243 P1 #1 O2 #4 25 32 0 1.496 1.510 -0.014 0.116 8.296 P1 #1 O3 #5 25 6 0 1.609 1.630 -0.021 0.170 5.243 O1 #3 C1 #6 6 1 0 1.414 1.418 -0.004 0.006 5.047 O3 #5 C3 #8 6 1 0 1.423 1.418 0.005 0.008 5.047 C1 #6 C2 #7 1 1 0 1.547 1.508 0.039 0.432 4.258 C1 #6 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #7 C3 #8 1 1 0 1.560 1.508 0.052 0.746 4.258 C2 #7 C4 #9 1 1 0 1.538 1.508 0.030 0.267 4.258 C2 #7 C5 #10 1 1 0 1.540 1.508 0.032 0.293 4.258 C3 #8 C6 #11 1 1 0 1.555 1.508 0.047 0.616 4.258 C3 #8 H3 #16 1 5 0 1.098 1.093 0.005 0.009 4.766 C4 #9 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H5 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #9 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #10 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #11 C7 #12 1 1 0 1.539 1.508 0.031 0.276 4.258 C6 #11 C8 #13 1 1 0 1.534 1.508 0.026 0.189 4.258 C6 #11 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #13 H14 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766 C8 #13 H15 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #13 H16 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 3.4241 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 P1 #1 O1 12 25 6 0 105.632 98.818 6.814 1.443 1.489 CL1 P1 #1 O2 12 25 32 0 112.338 106.320 6.018 0.992 1.305 CL1 P1 #1 O3 12 25 6 0 105.550 98.818 6.732 1.410 1.489 O1 P1 #1 O2 6 25 32 0 114.601 109.688 4.913 0.767 1.501 O1 P1 #1 O3 6 25 6 0 103.160 99.311 3.849 0.559 1.769 O2 P1 #1 O3 32 25 6 0 114.577 109.688 4.889 0.760 1.501 P1 O1 #3 C1 25 6 1 0 118.359 115.581 2.778 0.182 1.095 P1 O3 #5 C3 25 6 1 0 119.611 115.581 4.030 0.379 1.095 O1 C1 #6 C2 6 1 1 0 111.806 108.133 3.673 0.286 0.992 O1 C1 #6 H1 6 1 5 0 109.171 108.577 0.594 0.006 0.781 O1 C1 #6 H2 6 1 5 0 107.307 108.577 -1.270 0.028 0.781 C2 C1 #6 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636 C2 C1 #6 H2 1 1 5 0 110.597 110.549 0.048 0.000 0.636 H1 C1 #6 H2 5 1 5 0 106.451 108.836 -2.385 0.065 0.516 C1 C2 #7 C3 1 1 1 0 107.421 109.608 -2.187 0.091 0.851 C1 C2 #7 C4 1 1 1 0 108.396 109.608 -1.212 0.028 0.851 C1 C2 #7 C5 1 1 1 0 107.761 109.608 -1.847 0.064 0.851 C3 C2 #7 C4 1 1 1 0 113.074 109.608 3.466 0.219 0.851 C3 C2 #7 C5 1 1 1 0 111.226 109.608 1.618 0.048 0.851 C4 C2 #7 C5 1 1 1 0 108.786 109.608 -0.822 0.013 0.851 O3 C3 #8 C2 6 1 1 0 110.582 108.133 2.449 0.128 0.992 O3 C3 #8 C6 6 1 1 0 108.162 108.133 0.029 0.000 0.992 O3 C3 #8 H3 6 1 5 0 107.225 108.577 -1.352 0.032 0.781 C2 C3 #8 C6 1 1 1 0 117.519 109.608 7.911 1.103 0.851 C2 C3 #8 H3 1 1 5 0 106.329 110.549 -4.220 0.256 0.636 C6 C3 #8 H3 1 1 5 0 106.496 110.549 -4.053 0.235 0.636 C2 C4 #9 H4 1 1 5 0 112.118 110.549 1.569 0.034 0.636 C2 C4 #9 H5 1 1 5 0 110.901 110.549 0.352 0.002 0.636 C2 C4 #9 H6 1 1 5 0 111.425 110.549 0.876 0.011 0.636 H4 C4 #9 H5 5 1 5 0 107.395 108.836 -1.441 0.024 0.516 H4 C4 #9 H6 5 1 5 0 108.402 108.836 -0.434 0.002 0.516 H5 C4 #9 H6 5 1 5 0 106.341 108.836 -2.495 0.072 0.516 C2 C5 #10 H7 1 1 5 0 110.989 110.549 0.440 0.003 0.636 C2 C5 #10 H8 1 1 5 0 111.979 110.549 1.430 0.028 0.636 C2 C5 #10 H9 1 1 5 0 111.176 110.549 0.627 0.005 0.636 H7 C5 #10 H8 5 1 5 0 106.948 108.836 -1.888 0.041 0.516 H7 C5 #10 H9 5 1 5 0 107.576 108.836 -1.260 0.018 0.516 H8 C5 #10 H9 5 1 5 0 107.957 108.836 -0.879 0.009 0.516 C3 C6 #11 C7 1 1 1 0 109.239 109.608 -0.369 0.003 0.851 C3 C6 #11 C8 1 1 1 0 114.735 109.608 5.127 0.473 0.851 C3 C6 #11 H10 1 1 5 0 109.868 110.549 -0.681 0.006 0.636 C7 C6 #11 C8 1 1 1 0 107.571 109.608 -2.037 0.079 0.851 C7 C6 #11 H10 1 1 5 0 106.540 110.549 -4.009 0.230 0.636 C8 C6 #11 H10 1 1 5 0 108.553 110.549 -1.996 0.056 0.636 C6 C7 #12 H11 1 1 5 0 110.813 110.549 0.264 0.001 0.636 C6 C7 #12 H12 1 1 5 0 111.455 110.549 0.906 0.011 0.636 C6 C7 #12 H13 1 1 5 0 110.856 110.549 0.307 0.001 0.636 H11 C7 #12 H12 5 1 5 0 108.097 108.836 -0.739 0.006 0.516 H11 C7 #12 H13 5 1 5 0 107.422 108.836 -1.414 0.023 0.516 H12 C7 #12 H13 5 1 5 0 108.046 108.836 -0.790 0.007 0.516 C6 C8 #13 H14 1 1 5 0 112.482 110.549 1.933 0.051 0.636 C6 C8 #13 H15 1 1 5 0 111.792 110.549 1.243 0.021 0.636 C6 C8 #13 H16 1 1 5 0 110.262 110.549 -0.287 0.001 0.636 H14 C8 #13 H15 5 1 5 0 107.986 108.836 -0.850 0.008 0.516 H14 C8 #13 H16 5 1 5 0 106.804 108.836 -2.032 0.047 0.516 H15 C8 #13 H16 5 1 5 0 107.249 108.836 -1.587 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 10.4038 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 P1 #1 O1 12 25 6 0 105.632 6.814 -0.022 -0.093 0.250 O1 P1 #1 CL1 6 25 12 0 105.632 6.814 -0.020 -0.085 0.250 CL1 P1 #1 O2 12 25 32 0 112.338 6.018 -0.022 -0.082 0.250 O2 P1 #1 CL1 32 25 12 0 112.338 6.018 -0.014 -0.052 0.250 CL1 P1 #1 O3 12 25 6 0 105.550 6.732 -0.022 -0.092 0.250 O3 P1 #1 CL1 6 25 12 0 105.550 6.732 -0.021 -0.088 0.250 O1 P1 #1 O2 6 25 32 0 114.601 4.913 -0.020 -0.073 0.300 O2 P1 #1 O1 32 25 6 0 114.601 4.913 -0.014 -0.051 0.300 O1 P1 #1 O3 6 25 6 0 103.160 3.849 -0.020 -0.058 0.300 O3 P1 #1 O1 6 25 6 0 103.160 3.849 -0.021 -0.060 0.300 O2 P1 #1 O3 32 25 6 0 114.577 4.889 -0.014 -0.051 0.300 O3 P1 #1 O2 6 25 32 0 114.577 4.889 -0.021 -0.077 0.300 P1 O1 #3 C1 25 6 1 0 118.359 2.778 -0.020 -0.069 0.500 C1 O1 #3 P1 1 6 25 0 118.359 2.778 -0.004 -0.008 0.300 P1 O3 #5 C3 25 6 1 0 119.611 4.030 -0.021 -0.105 0.500 C3 O3 #5 P1 1 6 25 0 119.611 4.030 0.005 0.015 0.300 O1 C1 #6 C2 6 1 1 0 111.806 3.673 -0.004 -0.015 0.417 C2 C1 #6 O1 1 1 6 0 111.806 3.673 0.039 0.062 0.173 O1 C1 #6 H1 6 1 5 0 109.171 0.594 -0.004 -0.003 0.436 H1 C1 #6 O1 5 1 6 0 109.171 0.594 0.003 0.000 0.013 O1 C1 #6 H2 6 1 5 0 107.307 -1.270 -0.004 0.006 0.436 H2 C1 #6 O1 5 1 6 0 107.307 -1.270 0.003 0.000 0.013 C2 C1 #6 H1 1 1 5 0 111.288 0.739 0.039 0.016 0.227 H1 C1 #6 C2 5 1 1 0 111.288 0.739 0.003 0.000 0.070 C2 C1 #6 H2 1 1 5 0 110.597 0.048 0.039 0.001 0.227 H2 C1 #6 C2 5 1 1 0 110.597 0.048 0.003 0.000 0.070 H1 C1 #6 H2 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115 H2 C1 #6 H1 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115 C1 C2 #7 C3 1 1 1 0 107.421 -2.187 0.039 -0.044 0.206 C3 C2 #7 C1 1 1 1 0 107.421 -2.187 0.052 -0.059 0.206 C1 C2 #7 C4 1 1 1 0 108.396 -1.212 0.039 -0.024 0.206 C4 C2 #7 C1 1 1 1 0 108.396 -1.212 0.030 -0.019 0.206 C1 C2 #7 C5 1 1 1 0 107.761 -1.847 0.039 -0.037 0.206 C5 C2 #7 C1 1 1 1 0 107.761 -1.847 0.032 -0.031 0.206 C3 C2 #7 C4 1 1 1 0 113.074 3.466 0.052 0.093 0.206 C4 C2 #7 C3 1 1 1 0 113.074 3.466 0.030 0.055 0.206 C3 C2 #7 C5 1 1 1 0 111.226 1.618 0.052 0.043 0.206 C5 C2 #7 C3 1 1 1 0 111.226 1.618 0.032 0.027 0.206 C4 C2 #7 C5 1 1 1 0 108.786 -0.822 0.030 -0.013 0.206 C5 C2 #7 C4 1 1 1 0 108.786 -0.822 0.032 -0.014 0.206 O3 C3 #8 C2 6 1 1 0 110.582 2.449 0.005 0.012 0.417 C2 C3 #8 O3 1 1 6 0 110.582 2.449 0.052 0.055 0.173 O3 C3 #8 C6 6 1 1 0 108.162 0.029 0.005 0.000 0.417 C6 C3 #8 O3 1 1 6 0 108.162 0.029 0.047 0.001 0.173 O3 C3 #8 H3 6 1 5 0 107.225 -1.352 0.005 -0.007 0.436 H3 C3 #8 O3 5 1 6 0 107.225 -1.352 0.005 0.000 0.013 C2 C3 #8 C6 1 1 1 0 117.519 7.911 0.052 0.213 0.206 C6 C3 #8 C2 1 1 1 0 117.519 7.911 0.047 0.192 0.206 C2 C3 #8 H3 1 1 5 0 106.329 -4.220 0.052 -0.125 0.227 H3 C3 #8 C2 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070 C6 C3 #8 H3 1 1 5 0 106.496 -4.053 0.047 -0.109 0.227 H3 C3 #8 C6 5 1 1 0 106.496 -4.053 0.005 -0.004 0.070 C2 C4 #9 H4 1 1 5 0 112.118 1.569 0.030 0.027 0.227 H4 C4 #9 C2 5 1 1 0 112.118 1.569 0.002 0.000 0.070 C2 C4 #9 H5 1 1 5 0 110.901 0.352 0.030 0.006 0.227 H5 C4 #9 C2 5 1 1 0 110.901 0.352 0.004 0.000 0.070 C2 C4 #9 H6 1 1 5 0 111.425 0.876 0.030 0.015 0.227 H6 C4 #9 C2 5 1 1 0 111.425 0.876 0.001 0.000 0.070 H4 C4 #9 H5 5 1 5 0 107.395 -1.441 0.002 -0.001 0.115 H5 C4 #9 H4 5 1 5 0 107.395 -1.441 0.004 -0.001 0.115 H4 C4 #9 H6 5 1 5 0 108.402 -0.434 0.002 0.000 0.115 H6 C4 #9 H4 5 1 5 0 108.402 -0.434 0.001 0.000 0.115 H5 C4 #9 H6 5 1 5 0 106.341 -2.495 0.004 -0.003 0.115 H6 C4 #9 H5 5 1 5 0 106.341 -2.495 0.001 -0.001 0.115 C2 C5 #10 H7 1 1 5 0 110.989 0.440 0.032 0.008 0.227 H7 C5 #10 C2 5 1 1 0 110.989 0.440 0.003 0.000 0.070 C2 C5 #10 H8 1 1 5 0 111.979 1.430 0.032 0.026 0.227 H8 C5 #10 C2 5 1 1 0 111.979 1.430 0.001 0.000 0.070 C2 C5 #10 H9 1 1 5 0 111.176 0.627 0.032 0.011 0.227 H9 C5 #10 C2 5 1 1 0 111.176 0.627 0.003 0.000 0.070 H7 C5 #10 H8 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115 H8 C5 #10 H7 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115 H7 C5 #10 H9 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115 H9 C5 #10 H7 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115 H8 C5 #10 H9 5 1 5 0 107.957 -0.879 0.001 0.000 0.115 H9 C5 #10 H8 5 1 5 0 107.957 -0.879 0.003 -0.001 0.115 C3 C6 #11 C7 1 1 1 0 109.239 -0.369 0.047 -0.009 0.206 C7 C6 #11 C3 1 1 1 0 109.239 -0.369 0.031 -0.006 0.206 C3 C6 #11 C8 1 1 1 0 114.735 5.127 0.047 0.125 0.206 C8 C6 #11 C3 1 1 1 0 114.735 5.127 0.026 0.068 0.206 C3 C6 #11 H10 1 1 5 0 109.868 -0.681 0.047 -0.018 0.227 H10 C6 #11 C3 5 1 1 0 109.868 -0.681 0.001 0.000 0.070 C7 C6 #11 C8 1 1 1 0 107.571 -2.037 0.031 -0.033 0.206 C8 C6 #11 C7 1 1 1 0 107.571 -2.037 0.026 -0.027 0.206 C7 C6 #11 H10 1 1 5 0 106.540 -4.009 0.031 -0.071 0.227 H10 C6 #11 C7 5 1 1 0 106.540 -4.009 0.001 -0.001 0.070 C8 C6 #11 H10 1 1 5 0 108.553 -1.996 0.026 -0.029 0.227 H10 C6 #11 C8 5 1 1 0 108.553 -1.996 0.001 -0.001 0.070 C6 C7 #12 H11 1 1 5 0 110.813 0.264 0.031 0.005 0.227 H11 C7 #12 C6 5 1 1 0 110.813 0.264 0.002 0.000 0.070 C6 C7 #12 H12 1 1 5 0 111.455 0.906 0.031 0.016 0.227 H12 C7 #12 C6 5 1 1 0 111.455 0.906 0.002 0.000 0.070 C6 C7 #12 H13 1 1 5 0 110.856 0.307 0.031 0.005 0.227 H13 C7 #12 C6 5 1 1 0 110.856 0.307 0.002 0.000 0.070 H11 C7 #12 H12 5 1 5 0 108.097 -0.739 0.002 0.000 0.115 H12 C7 #12 H11 5 1 5 0 108.097 -0.739 0.002 -0.001 0.115 H11 C7 #12 H13 5 1 5 0 107.422 -1.414 0.002 -0.001 0.115 H13 C7 #12 H11 5 1 5 0 107.422 -1.414 0.002 -0.001 0.115 H12 C7 #12 H13 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115 H13 C7 #12 H12 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115 C6 C8 #13 H14 1 1 5 0 112.482 1.933 0.026 0.028 0.227 H14 C8 #13 C6 5 1 1 0 112.482 1.933 -0.003 -0.001 0.070 C6 C8 #13 H15 1 1 5 0 111.792 1.243 0.026 0.018 0.227 H15 C8 #13 C6 5 1 1 0 111.792 1.243 0.002 0.000 0.070 C6 C8 #13 H16 1 1 5 0 110.262 -0.287 0.026 -0.004 0.227 H16 C8 #13 C6 5 1 1 0 110.262 -0.287 0.003 0.000 0.070 H14 C8 #13 H15 5 1 5 0 107.986 -0.850 -0.003 0.001 0.115 H15 C8 #13 H14 5 1 5 0 107.986 -0.850 0.002 -0.001 0.115 H14 C8 #13 H16 5 1 5 0 106.804 -2.032 -0.003 0.002 0.115 H16 C8 #13 H14 5 1 5 0 106.804 -2.032 0.003 -0.002 0.115 H15 C8 #13 H16 5 1 5 0 107.249 -1.587 0.002 -0.001 0.115 H16 C8 #13 H15 5 1 5 0 107.249 -1.587 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6184 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #3 C1 #6 C2 25 6 1 1 0 57.088 0.001 0.000 0.000 0.200 P1 O1 #3 C1 #6 H1 25 6 1 5 0 -66.491 0.002 0.000 0.000 0.061 P1 O1 #3 C1 #6 H2 25 6 1 5 0 178.523 0.000 0.000 0.000 0.061 P1 O3 #5 C3 #8 C2 25 6 1 1 0 -55.712 0.003 0.000 0.000 0.200 P1 O3 #5 C3 #8 C6 25 6 1 1 0 174.302 0.004 0.000 0.000 0.200 P1 O3 #5 C3 #8 H3 25 6 1 5 0 59.809 0.000 0.000 0.000 0.061 CL1 P1 #1 O1 #3 C1 12 25 6 1 0 65.827 0.015 0.000 0.000 0.650 CL1 P1 #1 O3 #5 C3 12 25 6 1 0 -65.867 0.015 0.000 0.000 0.650 O1 P1 #1 O3 #5 C3 6 25 6 1 0 44.761 0.117 0.000 0.000 0.777 O1 C1 #6 C2 #7 C3 6 1 1 1 0 -59.619 0.790 -0.688 1.757 0.477 O1 C1 #6 C2 #7 C4 6 1 1 1 0 62.876 0.894 -0.688 1.757 0.477 O1 C1 #6 C2 #7 C5 6 1 1 1 0 -179.550 0.000 -0.688 1.757 0.477 O2 P1 #1 O1 #3 C1 32 25 6 1 0 -169.967 0.078 1.205 0.914 0.612 O2 P1 #1 O3 #5 C3 32 25 6 1 0 170.003 0.078 1.205 0.914 0.612 O3 P1 #1 O1 #3 C1 6 25 6 1 0 -44.740 0.118 0.000 0.000 0.777 O3 C3 #8 C2 #7 C1 6 1 1 1 0 58.179 0.744 -0.688 1.757 0.477 O3 C3 #8 C2 #7 C4 6 1 1 1 0 -61.371 0.845 -0.688 1.757 0.477 O3 C3 #8 C2 #7 C5 6 1 1 1 0 175.880 0.014 -0.688 1.757 0.477 O3 C3 #8 C6 #11 C7 6 1 1 1 0 -78.874 1.388 -0.688 1.757 0.477 O3 C3 #8 C6 #11 C8 6 1 1 1 0 41.978 0.285 -0.688 1.757 0.477 O3 C3 #8 C6 #11 H10 6 1 1 5 0 164.592 0.107 -0.654 1.072 0.279 C1 C2 #7 C3 #8 C6 1 1 1 1 0 -176.997 0.004 0.103 0.681 0.332 C1 C2 #7 C3 #8 H3 1 1 1 5 0 -57.900 0.038 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H4 1 1 1 5 0 -70.766 -0.116 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H5 1 1 1 5 0 49.277 0.186 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H6 1 1 1 5 0 167.531 0.005 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H7 1 1 1 5 0 -54.359 0.095 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H8 1 1 1 5 0 -173.801 0.001 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H9 1 1 1 5 0 65.342 -0.062 0.639 -0.630 0.264 C2 C3 #8 C6 #11 C7 1 1 1 1 0 155.105 0.248 0.103 0.681 0.332 C2 C3 #8 C6 #11 C8 1 1 1 1 0 -84.043 0.846 0.103 0.681 0.332 C2 C3 #8 C6 #11 H10 1 1 1 5 0 38.571 0.399 0.639 -0.630 0.264 C3 C2 #7 C1 #6 H1 1 1 1 5 0 62.758 -0.031 0.639 -0.630 0.264 C3 C2 #7 C1 #6 H2 1 1 1 5 0 -179.134 0.000 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H4 1 1 1 5 0 48.222 0.206 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H5 1 1 1 5 0 168.265 0.005 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H6 1 1 1 5 0 -73.482 -0.137 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H7 1 1 1 5 0 -171.854 0.002 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H8 1 1 1 5 0 68.704 -0.098 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H9 1 1 1 5 0 -52.152 0.134 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H11 1 1 1 5 0 -59.238 0.018 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H12 1 1 1 5 0 61.188 -0.010 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H13 1 1 1 5 0 -178.420 0.000 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H14 1 1 1 5 0 60.638 -0.002 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H15 1 1 1 5 0 -61.054 -0.008 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H16 1 1 1 5 0 179.736 0.000 0.639 -0.630 0.264 C4 C2 #7 C1 #6 H1 1 1 1 5 0 -174.746 0.001 0.639 -0.630 0.264 C4 C2 #7 C1 #6 H2 1 1 1 5 0 -56.639 0.058 0.639 -0.630 0.264 C4 C2 #7 C3 #8 C6 1 1 1 1 0 63.453 0.622 0.103 0.681 0.332 C4 C2 #7 C3 #8 H3 1 1 1 5 0 -177.450 0.000 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H7 1 1 1 5 0 62.962 -0.033 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H8 1 1 1 5 0 -56.480 0.060 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H9 1 1 1 5 0 -177.336 0.000 0.639 -0.630 0.264 C5 C2 #7 C1 #6 H1 1 1 1 5 0 -57.173 0.049 0.639 -0.630 0.264 C5 C2 #7 C1 #6 H2 1 1 1 5 0 60.935 -0.006 0.639 -0.630 0.264 C5 C2 #7 C3 #8 C6 1 1 1 1 0 -59.296 0.581 0.103 0.681 0.332 C5 C2 #7 C3 #8 H3 1 1 1 5 0 59.800 0.010 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H4 1 1 1 5 0 172.318 0.002 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H5 1 1 1 5 0 -67.640 -0.087 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H6 1 1 1 5 0 50.614 0.162 0.639 -0.630 0.264 C7 C6 #11 C3 #8 H3 1 1 1 5 0 36.097 0.450 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H14 1 1 1 5 0 -177.597 0.000 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H15 1 1 1 5 0 60.711 -0.003 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H16 1 1 1 5 0 -58.499 0.029 0.639 -0.630 0.264 C8 C6 #11 C3 #8 H3 1 1 1 5 0 156.950 0.014 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H11 1 1 1 5 0 175.635 0.001 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H12 1 1 1 5 0 -63.938 -0.046 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H13 1 1 1 5 0 56.453 0.061 0.639 -0.630 0.264 H3 C3 #8 C6 #11 H10 5 1 1 5 0 -80.437 -1.101 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H11 5 1 1 5 0 59.391 -0.812 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H12 5 1 1 5 0 179.818 0.000 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H13 5 1 1 5 0 -59.791 -0.822 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H14 5 1 1 5 0 -62.682 -0.885 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H15 5 1 1 5 0 175.625 -0.004 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H16 5 1 1 5 0 56.416 -0.739 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.7819 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -47.225 16.815 48.923 -32.108 -63.777 -0.262 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 CL1 #2 3.355 0.339 1.215 -0.876 -6.471 4.017 0.136 C1 #6 O2 #4 3.895 -0.067 0.049 -0.116 -12.374 3.795 0.069 C1 #6 O3 #5 2.872 0.861 1.654 -0.793 -13.156 3.771 0.068 C2 #7 P1 #1 3.073 0.784 1.901 -1.117 0.000 3.842 0.131 C2 #7 CL1 #2 4.044 -0.136 0.125 -0.260 0.000 4.017 0.136 C2 #7 O2 #4 4.372 -0.044 0.011 -0.054 0.000 3.795 0.069 C3 #8 CL1 #2 3.378 0.285 1.123 -0.838 -6.428 4.017 0.136 C3 #8 O1 #3 2.900 0.749 1.494 -0.745 -13.029 3.771 0.068 C3 #8 O2 #4 3.913 -0.066 0.047 -0.113 -12.319 3.795 0.069 C4 #9 P1 #1 3.663 -0.118 0.240 -0.358 0.000 3.842 0.131 C4 #9 O1 #3 2.941 0.609 1.290 -0.681 0.000 3.771 0.068 C4 #9 O3 #5 3.010 0.418 1.004 -0.586 0.000 3.771 0.068 C5 #10 P1 #1 4.483 -0.078 0.017 -0.095 0.000 3.842 0.131 C5 #10 O1 #3 3.767 -0.068 0.069 -0.137 0.000 3.771 0.068 C5 #10 O3 #5 3.808 -0.068 0.060 -0.127 0.000 3.771 0.068 C6 #11 P1 #1 3.944 -0.127 0.093 -0.221 0.000 3.842 0.131 C6 #11 CL1 #2 4.657 -0.083 0.020 -0.103 0.000 4.017 0.136 C6 #11 C1 #6 3.958 -0.068 0.064 -0.131 0.000 3.938 0.068 C6 #11 C4 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 C6 #11 C5 #10 3.160 0.383 0.949 -0.566 0.000 3.938 0.068 C7 #12 P1 #1 4.496 -0.077 0.017 -0.093 0.000 3.842 0.131 C7 #12 CL1 #2 4.687 -0.081 0.018 -0.099 0.000 4.017 0.136 C7 #12 O3 #5 3.076 0.283 0.794 -0.511 0.000 3.771 0.068 C7 #12 C2 #7 3.926 -0.068 0.070 -0.138 0.000 3.938 0.068 C7 #12 C5 #10 4.312 -0.054 0.021 -0.075 0.000 3.938 0.068 C8 #13 P1 #1 4.391 -0.086 0.023 -0.109 0.000 3.842 0.131 C8 #13 O3 #5 2.817 1.111 2.007 -0.896 0.000 3.771 0.068 C8 #13 C2 #7 3.459 0.022 0.337 -0.315 0.000 3.938 0.068 C8 #13 C4 #9 3.350 0.103 0.490 -0.388 0.000 3.938 0.068 C8 #13 C5 #10 4.187 -0.060 0.031 -0.091 0.000 3.938 0.068 H1 #14 P1 #1 2.890 0.139 0.522 -0.382 0.000 3.449 0.061 H1 #14 CL1 #2 2.916 0.424 0.928 -0.504 0.000 3.713 0.053 H1 #14 O3 #5 3.265 -0.035 0.045 -0.080 0.000 3.325 0.035 H1 #14 C3 #8 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H1 #14 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H1 #14 C5 #10 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H2 #15 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H2 #15 C3 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H2 #15 C4 #9 2.717 0.400 0.746 -0.346 0.000 3.599 0.028 H2 #15 C5 #10 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H3 #16 P1 #1 2.837 0.213 0.644 -0.431 0.000 3.449 0.061 H3 #16 CL1 #2 2.867 0.547 1.109 -0.562 0.000 3.713 0.053 H3 #16 O1 #3 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035 H3 #16 C1 #6 2.660 0.528 0.926 -0.397 0.000 3.599 0.028 H3 #16 C4 #9 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H3 #16 C5 #10 2.745 0.348 0.673 -0.325 0.000 3.599 0.028 H3 #16 C7 #12 2.526 0.963 1.514 -0.552 0.000 3.599 0.028 H3 #16 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H3 #16 H1 #14 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H4 #17 P1 #1 3.210 -0.044 0.150 -0.194 0.000 3.449 0.061 H4 #17 O1 #3 2.740 0.119 0.367 -0.248 0.000 3.325 0.035 H4 #17 O3 #5 2.654 0.218 0.523 -0.305 0.000 3.325 0.035 H4 #17 C1 #6 2.855 0.192 0.445 -0.252 0.000 3.599 0.028 H4 #17 C3 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H4 #17 C5 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H4 #17 C6 #11 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H4 #17 C8 #13 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028 H5 #18 O1 #3 3.171 -0.032 0.064 -0.096 0.000 3.325 0.035 H5 #18 C1 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028 H5 #18 C3 #8 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H5 #18 C5 #10 2.815 0.241 0.518 -0.276 0.000 3.599 0.028 H5 #18 H2 #15 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H6 #19 O3 #5 3.565 -0.030 0.014 -0.045 0.000 3.325 0.035 H6 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #19 C3 #8 2.961 0.098 0.298 -0.200 0.000 3.599 0.028 H6 #19 C5 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028 H6 #19 C6 #11 3.064 0.042 0.202 -0.160 0.000 3.599 0.028 H6 #19 C8 #13 2.957 0.101 0.302 -0.201 0.000 3.599 0.028 H7 #20 C1 #6 2.691 0.454 0.823 -0.369 0.000 3.599 0.028 H7 #20 C3 #8 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028 H7 #20 C4 #9 2.777 0.296 0.598 -0.302 0.000 3.599 0.028 H7 #20 H1 #14 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H7 #20 H2 #15 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H7 #20 H5 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H7 #20 H6 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H8 #21 C1 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H8 #21 C3 #8 2.897 0.149 0.379 -0.230 0.000 3.599 0.028 H8 #21 C4 #9 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H8 #21 C6 #11 2.930 0.121 0.335 -0.213 0.000 3.599 0.028 H8 #21 C8 #13 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H8 #21 H6 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H9 #22 C1 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H9 #22 C3 #8 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H9 #22 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H9 #22 C6 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H9 #22 H1 #14 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H9 #22 H3 #16 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H10 #23 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035 H10 #23 C2 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H10 #23 C4 #9 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028 H10 #23 C5 #10 2.726 0.383 0.723 -0.340 0.000 3.599 0.028 H10 #23 H3 #16 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H10 #23 H6 #19 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H10 #23 H8 #21 2.187 0.424 0.736 -0.312 0.000 2.970 0.022 H10 #23 H9 #22 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H11 #24 O3 #5 3.528 -0.031 0.016 -0.048 0.000 3.325 0.035 H11 #24 C3 #8 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H11 #24 C8 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H11 #24 H3 #16 2.324 0.183 0.395 -0.211 0.000 2.970 0.022 H11 #24 H10 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H12 #25 O3 #5 2.813 0.063 0.272 -0.209 0.000 3.325 0.035 H12 #25 C3 #8 2.786 0.281 0.576 -0.295 0.000 3.599 0.028 H12 #25 C8 #13 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H12 #25 H3 #16 2.787 -0.017 0.048 -0.065 0.000 2.970 0.022 H12 #25 H10 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #26 C3 #8 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #26 C8 #13 2.693 0.450 0.817 -0.367 0.000 3.599 0.028 H13 #26 H10 #23 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H14 #27 O3 #5 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035 H14 #27 C2 #7 3.256 -0.010 0.098 -0.108 0.000 3.599 0.028 H14 #27 C3 #8 2.895 0.152 0.383 -0.231 0.000 3.599 0.028 H14 #27 C4 #9 2.688 0.461 0.832 -0.371 0.000 3.599 0.028 H14 #27 C7 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H14 #27 H4 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H14 #27 H6 #19 2.134 0.571 0.936 -0.366 0.000 2.970 0.022 H14 #27 H10 #23 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H15 #28 O3 #5 2.552 0.401 0.793 -0.392 0.000 3.325 0.035 H15 #28 C3 #8 2.890 0.156 0.390 -0.233 0.000 3.599 0.028 H15 #28 C4 #9 3.812 -0.025 0.013 -0.038 0.000 3.599 0.028 H15 #28 C7 #12 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H15 #28 H10 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H15 #28 H12 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H15 #28 H13 #26 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H16 #29 C3 #8 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028 H16 #29 C7 #12 2.699 0.437 0.798 -0.361 0.000 3.599 0.028 H16 #29 H10 #23 2.463 0.063 0.209 -0.146 0.000 2.970 0.022 H16 #29 H12 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022 H16 #29 H13 #26 2.448 0.072 0.224 -0.151 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115511 New Structure Name/Conformational Index: CUNVAI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3 O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40 N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32 O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5 H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5 H223 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC H223 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100 C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509 O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458 N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520 O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000 O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000 N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000 O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 124.07957 Bond Stretching 3.84113 Angle Bending 10.46041 Out-of-Plane Bending -0.25711 Stretch-Bend 1.83927 Bond Torsion Rotatable Bonds 10.85037 Ring Bonds 0.18920 Total Torsion 11.03957 Nonbonded vdW Repulsion 72.55742 vdW Attraction -34.94747 Net vdW 37.60995 Electrostatic 59.54634 RMS gradient = 1.68E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.226 5.573 C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.215 5.573 C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.452 4.705 C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.430 5.573 C2 #2 H2 #20 37 5 0 1.090 1.084 0.006 0.012 5.306 C3 #3 C4 #4 37 37 0 1.414 1.374 0.040 0.587 5.573 C3 #3 N1 #11 37 45 0 1.466 1.431 0.035 0.385 4.705 C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.448 5.573 C4 #4 N7 #12 37 40 0 1.419 1.398 0.021 0.196 6.168 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.259 5.573 C5 #5 H5 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.010 5.306 C9 #7 C20 #8 3 3 1 1.517 1.489 0.028 0.242 4.418 C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.105 10.077 C9 #7 C10 #18 3 1 0 1.505 1.492 0.013 0.048 4.190 C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.005 12.950 C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.019 4.190 N2 #10 O3 #14 45 32 0 1.238 1.233 0.005 0.019 9.420 N2 #10 O4 #15 45 32 0 1.238 1.233 0.005 0.019 9.420 N1 #11 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420 N1 #11 O1 #17 45 32 0 1.241 1.233 0.008 0.045 9.420 N7 #12 N8 #13 40 9 0 1.360 1.352 0.008 0.020 4.382 N7 #12 H7 #23 40 28 0 1.031 1.018 0.013 0.072 6.576 C10 #18 H101 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H102 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H221 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H222 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H223 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.8411 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.437 119.977 0.460 0.003 0.669 C2 C1 #1 N2 37 37 45 0 119.845 112.337 7.508 1.304 1.114 C6 C1 #1 N2 37 37 45 0 119.717 112.337 7.380 1.262 1.114 C1 C2 #2 C3 37 37 37 0 119.089 119.977 -0.888 0.012 0.669 C1 C2 #2 H2 37 37 5 0 120.487 120.571 -0.084 0.000 0.563 C3 C2 #2 H2 37 37 5 0 120.424 120.571 -0.147 0.000 0.563 C2 C3 #3 C4 37 37 37 0 121.898 119.977 1.921 0.053 0.669 C2 C3 #3 N1 37 37 45 0 117.566 112.337 5.229 0.643 1.114 C4 C3 #3 N1 37 37 45 0 120.536 112.337 8.199 1.548 1.114 C3 C4 #4 C5 37 37 37 0 117.031 119.977 -2.946 0.130 0.669 C3 C4 #4 N7 37 37 40 0 122.437 121.633 0.804 0.015 1.045 C5 C4 #4 N7 37 37 40 0 120.233 121.633 -1.400 0.045 1.045 C4 C5 #5 C6 37 37 37 0 121.833 119.977 1.856 0.050 0.669 C4 C5 #5 H5 37 37 5 0 119.832 120.571 -0.739 0.007 0.563 C6 C5 #5 H5 37 37 5 0 118.335 120.571 -2.236 0.063 0.563 C1 C6 #6 C5 37 37 37 0 119.662 119.977 -0.315 0.001 0.669 C1 C6 #6 H6 37 37 5 0 121.459 120.571 0.888 0.010 0.563 C5 C6 #6 H6 37 37 5 0 118.878 120.571 -1.693 0.036 0.563 C20 C9 #7 N8 3 3 9 1 117.399 115.704 1.695 0.065 1.050 C20 C9 #7 C10 3 3 1 1 116.320 114.612 1.708 0.077 1.214 N8 C9 #7 C10 9 3 1 0 126.259 119.788 6.471 0.857 0.978 C9 C20 #8 O21 3 3 7 1 119.175 117.024 2.151 0.092 0.919 C9 C20 #8 C22 3 3 1 1 116.811 114.612 2.199 0.127 1.214 O21 C20 #8 C22 7 3 1 0 124.014 124.410 -0.396 0.003 0.938 C1 N2 #10 O3 37 45 32 0 117.508 117.857 -0.349 0.003 1.298 C1 N2 #10 O4 37 45 32 0 117.704 117.857 -0.153 0.001 1.298 O3 N2 #10 O4 32 45 32 0 124.787 128.036 -3.249 0.347 1.467 C3 N1 #11 O2 37 45 32 0 117.555 117.857 -0.302 0.003 1.298 C3 N1 #11 O1 37 45 32 0 117.771 117.857 -0.086 0.000 1.298 O2 N1 #11 O1 32 45 32 0 124.674 128.036 -3.362 0.372 1.467 C4 N7 #12 N8 37 40 9 0 118.011 112.751 5.260 0.722 1.236 C4 N7 #12 H7 37 40 28 0 112.360 110.288 2.072 0.061 0.662 N8 N7 #12 H7 9 40 28 0 118.156 112.549 5.607 0.513 0.774 C9 N8 #13 N7 3 9 40 0 117.299 109.440 7.859 1.747 1.365 C9 C10 #18 H101 3 1 5 0 110.654 108.385 2.269 0.072 0.650 C9 C10 #18 H102 3 1 5 0 110.721 108.385 2.336 0.076 0.650 C9 C10 #18 H103 3 1 5 0 109.140 108.385 0.755 0.008 0.650 H101 C10 #18 H102 5 1 5 0 107.713 108.836 -1.123 0.014 0.516 H101 C10 #18 H103 5 1 5 0 109.110 108.836 0.274 0.001 0.516 H102 C10 #18 H103 5 1 5 0 109.472 108.836 0.636 0.005 0.516 C20 C22 #19 H221 3 1 5 0 109.983 108.385 1.598 0.036 0.650 C20 C22 #19 H222 3 1 5 0 109.885 108.385 1.500 0.032 0.650 C20 C22 #19 H223 3 1 5 0 109.326 108.385 0.941 0.013 0.650 H221 C22 #19 H222 5 1 5 0 110.446 108.836 1.610 0.029 0.516 H221 C22 #19 H223 5 1 5 0 108.836 108.836 0.000 0.000 0.516 H222 C22 #19 H223 5 1 5 0 108.329 108.836 -0.507 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 10.4604 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.437 0.460 0.024 -0.012 -0.411 C6 C1 #1 C2 37 37 37 0 120.437 0.460 0.024 -0.011 -0.411 C2 C1 #1 N2 37 37 45 0 119.845 7.508 0.024 0.138 0.300 N2 C1 #1 C2 45 37 37 0 119.845 7.508 0.038 0.215 0.300 C6 C1 #1 N2 37 37 45 0 119.717 7.380 0.024 0.132 0.300 N2 C1 #1 C6 45 37 37 0 119.717 7.380 0.038 0.211 0.300 C1 C2 #2 C3 37 37 37 0 119.089 -0.888 0.024 0.022 -0.411 C3 C2 #2 C1 37 37 37 0 119.089 -0.888 0.034 0.031 -0.411 C1 C2 #2 H2 37 37 5 0 120.487 -0.084 0.024 -0.001 0.250 H2 C2 #2 C1 5 37 37 0 120.487 -0.084 0.006 0.000 0.279 C3 C2 #2 H2 37 37 5 0 120.424 -0.147 0.034 -0.003 0.250 H2 C2 #2 C3 5 37 37 0 120.424 -0.147 0.006 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 121.898 1.921 0.034 -0.067 -0.411 C4 C3 #3 C2 37 37 37 0 121.898 1.921 0.040 -0.079 -0.411 C2 C3 #3 N1 37 37 45 0 117.566 5.229 0.034 0.133 0.300 N1 C3 #3 C2 45 37 37 0 117.566 5.229 0.035 0.138 0.300 C4 C3 #3 N1 37 37 45 0 120.536 8.199 0.040 0.246 0.300 N1 C3 #3 C4 45 37 37 0 120.536 8.199 0.035 0.216 0.300 C3 C4 #4 C5 37 37 37 0 117.031 -2.946 0.040 0.121 -0.411 C5 C4 #4 C3 37 37 37 0 117.031 -2.946 0.035 0.105 -0.411 C3 C4 #4 N7 37 37 40 0 122.437 0.804 0.040 0.034 0.429 N7 C4 #4 C3 40 37 37 0 122.437 0.804 0.021 0.039 0.901 C5 C4 #4 N7 37 37 40 0 120.233 -1.400 0.035 -0.052 0.429 N7 C4 #4 C5 40 37 37 0 120.233 -1.400 0.021 -0.068 0.901 C4 C5 #5 C6 37 37 37 0 121.833 1.856 0.035 -0.066 -0.411 C6 C5 #5 C4 37 37 37 0 121.833 1.856 0.026 -0.050 -0.411 C4 C5 #5 H5 37 37 5 0 119.832 -0.739 0.035 -0.016 0.250 H5 C5 #5 C4 5 37 37 0 119.832 -0.739 0.005 -0.003 0.279 C6 C5 #5 H5 37 37 5 0 118.335 -2.236 0.026 -0.037 0.250 H5 C5 #5 C6 5 37 37 0 118.335 -2.236 0.005 -0.009 0.279 C1 C6 #6 C5 37 37 37 0 119.662 -0.315 0.024 0.008 -0.411 C5 C6 #6 C1 37 37 37 0 119.662 -0.315 0.026 0.008 -0.411 C1 C6 #6 H6 37 37 5 0 121.459 0.888 0.024 0.013 0.250 H6 C6 #6 C1 5 37 37 0 121.459 0.888 0.005 0.003 0.279 C5 C6 #6 H6 37 37 5 0 118.878 -1.693 0.026 -0.028 0.250 H6 C6 #6 C5 5 37 37 0 118.878 -1.693 0.005 -0.006 0.279 C20 C9 #7 N8 3 3 9 1 117.399 1.695 0.028 0.036 0.300 N8 C9 #7 C20 9 3 3 1 117.399 1.695 0.012 0.016 0.300 C20 C9 #7 C10 3 3 1 2 116.320 1.708 0.028 0.018 0.145 C10 C9 #7 C20 1 3 3 2 116.320 1.708 0.013 0.017 0.303 N8 C9 #7 C10 9 3 1 0 126.259 6.471 0.012 0.059 0.300 C10 C9 #7 N8 1 3 9 0 126.259 6.471 0.013 0.062 0.300 C9 C20 #8 O21 3 3 7 1 119.175 2.151 0.028 -0.014 -0.093 O21 C20 #8 C9 7 3 3 1 119.175 2.151 0.002 0.010 0.866 C9 C20 #8 C22 3 3 1 2 116.811 2.199 0.028 0.023 0.145 C22 C20 #8 C9 1 3 3 2 116.811 2.199 0.008 0.013 0.303 O21 C20 #8 C22 7 3 1 0 124.014 -0.396 0.002 -0.002 0.856 C22 C20 #8 O21 1 3 7 0 124.014 -0.396 0.008 -0.001 0.154 C1 N2 #10 O3 37 45 32 0 117.508 -0.349 0.038 -0.010 0.300 O3 N2 #10 C1 32 45 37 0 117.508 -0.349 0.005 -0.001 0.300 C1 N2 #10 O4 37 45 32 0 117.704 -0.153 0.038 -0.004 0.300 O4 N2 #10 C1 32 45 37 0 117.704 -0.153 0.005 -0.001 0.300 O3 N2 #10 O4 32 45 32 0 124.787 -3.249 0.005 -0.013 0.300 O4 N2 #10 O3 32 45 32 0 124.787 -3.249 0.005 -0.013 0.300 C3 N1 #11 O2 37 45 32 0 117.555 -0.302 0.035 -0.008 0.300 O2 N1 #11 C3 32 45 37 0 117.555 -0.302 0.005 -0.001 0.300 C3 N1 #11 O1 37 45 32 0 117.771 -0.086 0.035 -0.002 0.300 O1 N1 #11 C3 32 45 37 0 117.771 -0.086 0.008 -0.001 0.300 O2 N1 #11 O1 32 45 32 0 124.674 -3.362 0.005 -0.013 0.300 O1 N1 #11 O2 32 45 32 0 124.674 -3.362 0.008 -0.021 0.300 C4 N7 #12 N8 37 40 9 0 118.011 5.260 0.021 0.085 0.300 N8 N7 #12 C4 9 40 37 0 118.011 5.260 0.008 0.032 0.300 C4 N7 #12 H7 37 40 28 0 112.360 2.072 0.021 0.047 0.423 H7 N7 #12 C4 28 40 37 0 112.360 2.072 0.013 0.012 0.186 N8 N7 #12 H7 9 40 28 0 118.156 5.607 0.008 0.034 0.300 H7 N7 #12 N8 28 40 9 0 118.156 5.607 0.013 0.018 0.100 C9 N8 #13 N7 3 9 40 0 117.299 7.859 0.012 0.072 0.300 N7 N8 #13 C9 40 9 3 0 117.299 7.859 0.008 0.047 0.300 C9 C10 #18 H101 3 1 5 0 110.654 2.269 0.013 0.011 0.157 H101 C10 #18 C9 5 1 3 0 110.654 2.269 0.000 0.000 0.115 C9 C10 #18 H102 3 1 5 0 110.721 2.336 0.013 0.012 0.157 H102 C10 #18 C9 5 1 3 0 110.721 2.336 0.000 0.000 0.115 C9 C10 #18 H103 3 1 5 0 109.140 0.755 0.013 0.004 0.157 H103 C10 #18 C9 5 1 3 0 109.140 0.755 0.000 0.000 0.115 H101 C10 #18 H102 5 1 5 0 107.713 -1.123 0.000 0.000 0.115 H102 C10 #18 H101 5 1 5 0 107.713 -1.123 0.000 0.000 0.115 H101 C10 #18 H103 5 1 5 0 109.110 0.274 0.000 0.000 0.115 H103 C10 #18 H101 5 1 5 0 109.110 0.274 0.000 0.000 0.115 H102 C10 #18 H103 5 1 5 0 109.472 0.636 0.000 0.000 0.115 H103 C10 #18 H102 5 1 5 0 109.472 0.636 0.000 0.000 0.115 C20 C22 #19 H221 3 1 5 0 109.983 1.598 0.008 0.005 0.157 H221 C22 #19 C20 5 1 3 0 109.983 1.598 0.000 0.000 0.115 C20 C22 #19 H222 3 1 5 0 109.885 1.500 0.008 0.005 0.157 H222 C22 #19 C20 5 1 3 0 109.885 1.500 0.000 0.000 0.115 C20 C22 #19 H223 3 1 5 0 109.326 0.941 0.008 0.003 0.157 H223 C22 #19 C20 5 1 3 0 109.326 0.941 0.001 0.000 0.115 H221 C22 #19 H222 5 1 5 0 110.446 1.610 0.000 0.000 0.115 H222 C22 #19 H221 5 1 5 0 110.446 1.610 0.000 0.000 0.115 H221 C22 #19 H223 5 1 5 0 108.836 0.000 0.000 0.000 0.115 H223 C22 #19 H221 5 1 5 0 108.836 0.000 0.001 0.000 0.115 H222 C22 #19 H223 5 1 5 0 108.329 -0.507 0.000 0.000 0.115 H223 C22 #19 H222 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8393 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N2 #10 37 37 37 45 -0.297 0.000 0.035 C2 C1 N2 C6 #6 37 37 45 37 0.295 0.000 0.035 C6 C1 N2 C2 #2 37 37 45 37 -0.294 0.000 0.035 C1 C2 C3 H2 #20 37 37 37 5 0.197 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.200 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.200 0.000 0.015 C2 C3 C4 N1 #11 37 37 37 45 -0.228 0.000 0.035 C2 C3 N1 C4 #4 37 37 45 37 0.219 0.000 0.035 C4 C3 N1 C2 #2 37 37 45 37 -0.225 0.000 0.035 C3 C4 C5 N7 #12 37 37 37 40 5.289 0.028 0.046 C3 C4 N7 C5 #5 37 37 40 37 -5.583 0.031 0.046 C5 C4 N7 C3 #3 37 37 40 37 5.453 0.030 0.046 C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #22 37 37 37 5 -0.307 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.313 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.305 0.000 0.015 C20 C9 N8 C10 #18 3 3 9 1 1.444 0.006 0.130 C20 C9 C10 N8 #13 3 3 1 9 -1.430 0.006 0.130 N8 C9 C10 C20 #8 9 3 1 3 1.590 0.007 0.130 C9 C20 O21 C22 #19 3 3 7 1 0.182 0.000 0.134 C9 C20 C22 O21 #9 3 3 1 7 -0.178 0.000 0.134 O21 C20 C22 C9 #7 7 3 1 3 0.192 0.000 0.134 C1 N2 O3 O4 #15 37 45 32 32 -0.125 0.000 0.150 C1 N2 O4 O3 #14 37 45 32 32 0.125 0.000 0.150 O3 N2 O4 C1 #1 32 45 32 37 -0.135 0.000 0.150 C3 N1 O2 O1 #17 37 45 32 32 0.273 0.000 0.150 C3 N1 O1 O2 #16 37 45 32 32 -0.274 0.000 0.150 O2 N1 O1 C3 #3 32 45 32 37 0.294 0.000 0.150 C4 N7 N8 H7 #23 37 40 9 28 -33.976 -0.127 -0.005 C4 N7 H7 N8 #13 37 40 28 9 32.242 -0.114 -0.005 N8 N7 H7 C4 #4 9 40 28 37 -34.028 -0.127 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2571 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.057 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 N1 37 37 37 45 0 -179.201 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.102 0.003 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 178.902 0.003 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.429 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.211 0.001 0.000 7.000 0.000 C2 C1 #1 N2 #10 O3 37 37 45 32 0 4.457 0.011 0.000 1.800 0.000 C2 C1 #1 N2 #10 O4 37 37 45 32 0 -175.684 0.010 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -2.473 0.013 0.000 7.000 0.000 C2 C3 #3 C4 #4 N7 37 37 37 40 0 -176.203 0.031 0.000 7.000 0.000 C2 C3 #3 N1 #11 O2 37 37 45 32 0 25.590 0.336 0.000 1.800 0.000 C2 C3 #3 N1 #11 O1 37 37 45 32 0 -154.101 0.343 0.000 1.800 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.895 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 2.493 0.013 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.511 0.013 0.000 7.000 0.000 C3 C4 #4 N7 #12 N8 37 37 40 9 0 -169.032 0.145 0.000 4.000 0.000 C3 C4 #4 N7 #12 H7 37 37 40 28 0 -26.209 3.199 0.715 2.628 3.355 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.172 0.001 0.000 7.000 0.000 C4 C3 #3 N1 #11 O2 37 37 45 32 0 -154.664 0.330 0.000 1.800 0.000 C4 C3 #3 N1 #11 O1 37 37 45 32 0 25.645 0.337 0.000 1.800 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.249 0.001 0.000 7.000 0.000 C4 N7 #12 N8 #13 C9 37 40 9 3 0 176.512 0.013 0.000 3.600 0.000 C5 C4 #4 C3 #3 N1 37 37 37 45 0 177.792 0.010 0.000 7.000 0.000 C5 C4 #4 N7 #12 N8 37 37 40 9 0 17.434 0.359 0.000 4.000 0.000 C5 C4 #4 N7 #12 H7 37 37 40 28 0 160.256 1.140 0.715 2.628 3.355 C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.913 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.324 0.001 0.000 7.000 0.000 C6 C1 #1 N2 #10 O3 37 37 45 32 0 -175.883 0.009 0.000 1.800 0.000 C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.976 0.009 0.000 1.800 0.000 C6 C5 #5 C4 #4 N7 37 37 37 40 0 176.369 0.028 0.000 7.000 0.000 C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.466 0.027 0.000 0.000 0.446 C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.323 0.018 0.000 0.000 0.446 C9 C20 #8 C22 #19 H223 3 3 1 5 2 -171.089 0.024 0.000 0.000 0.446 C9 N8 #13 N7 #12 H7 3 9 40 28 0 35.847 1.235 0.000 3.600 0.000 C20 C9 #7 N8 #13 N7 3 3 9 40 0 -177.493 0.031 0.000 16.000 0.000 C20 C9 #7 C10 #18 H101 3 3 1 5 2 -23.760 0.295 0.000 0.000 0.446 C20 C9 #7 C10 #18 H102 3 3 1 5 2 -143.116 0.302 0.000 0.000 0.446 C20 C9 #7 C10 #18 H103 3 3 1 5 2 96.317 0.295 0.000 0.000 0.446 O21 C20 #8 C9 #7 N8 7 3 3 9 1 148.235 0.166 0.000 0.600 0.000 O21 C20 #8 C9 #7 C10 7 3 3 1 1 -30.154 1.317 1.053 1.327 0.000 O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.319 -0.734 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H222 7 3 1 5 0 127.892 -0.454 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.126 0.910 0.659 -1.407 0.308 N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.334 0.000 0.000 7.000 0.000 N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.447 0.000 0.000 7.000 0.000 N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.570 0.001 0.000 7.000 0.000 N1 C3 #3 C4 #4 N7 45 37 37 40 0 4.062 0.035 0.000 7.000 0.000 N7 C4 #4 C5 #5 H5 40 37 37 5 0 -3.635 0.028 0.000 7.000 0.000 N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.716 0.002 0.000 16.000 0.000 N8 C9 #7 C20 #8 C22 9 3 3 1 1 -31.561 0.164 0.000 0.600 0.000 N8 C9 #7 C10 #18 H101 9 3 1 5 0 158.013 0.145 0.000 0.400 0.300 N8 C9 #7 C10 #18 H102 9 3 1 5 0 38.657 0.240 0.000 0.400 0.300 N8 C9 #7 C10 #18 H103 9 3 1 5 0 -81.909 0.480 0.000 0.400 0.300 C10 C9 #7 C20 #8 C22 1 3 3 1 1 150.050 0.146 -0.486 0.714 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.747 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.0396 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 108.007 37.610 72.557 -34.947 59.546 10.850 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.835 3.441 5.133 -1.692 1.148 4.193 0.068 C5 #5 C2 #2 2.799 3.902 5.737 -1.834 1.967 4.193 0.068 C6 #6 C3 #3 2.791 4.012 5.880 -1.868 -1.749 4.193 0.068 C9 #7 C4 #4 3.562 0.042 0.374 -0.332 2.682 4.095 0.067 C9 #7 C5 #5 4.091 -0.067 0.068 -0.135 -4.679 4.095 0.067 N2 #10 C3 #3 3.767 -0.037 0.209 -0.246 7.871 4.115 0.069 N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.918 4.115 0.069 N2 #10 C5 #5 3.763 -0.036 0.212 -0.248 -8.887 4.115 0.069 N1 #11 C1 #1 3.743 -0.030 0.227 -0.257 7.921 4.115 0.069 N1 #11 C5 #5 3.764 -0.036 0.211 -0.248 -8.884 4.115 0.069 N1 #11 C6 #6 4.256 -0.066 0.045 -0.111 -10.492 4.115 0.069 N7 #12 C1 #1 4.252 -0.063 0.037 -0.099 -4.702 4.055 0.068 N7 #12 C2 #2 3.774 -0.049 0.168 -0.217 4.474 4.055 0.068 N7 #12 C6 #6 3.744 -0.044 0.185 -0.228 4.509 4.055 0.068 N7 #12 C20 #8 3.663 -0.050 0.174 -0.224 -15.639 3.938 0.070 N7 #12 N1 #11 2.922 1.386 2.415 -1.029 -34.811 3.962 0.072 N8 #13 C3 #3 3.689 -0.039 0.192 -0.230 -4.358 4.015 0.066 N8 #13 C5 #5 2.792 2.524 3.910 -1.386 6.468 4.015 0.066 N8 #13 C6 #6 4.189 -0.062 0.038 -0.101 5.781 4.015 0.066 N8 #13 O21 #9 3.456 -0.061 0.146 -0.207 19.922 3.655 0.072 N8 #13 N1 #11 4.262 -0.058 0.024 -0.081 -34.362 3.917 0.071 O3 #14 C2 #2 2.741 2.537 3.910 -1.373 6.961 3.955 0.064 O3 #14 C3 #3 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064 O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.352 3.955 0.064 O4 #15 C2 #2 3.583 -0.024 0.221 -0.245 5.348 3.955 0.064 O4 #15 C5 #5 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 O4 #15 C6 #6 2.741 2.531 3.903 -1.371 6.960 3.955 0.064 O2 #16 C1 #1 4.124 -0.060 0.038 -0.098 -5.502 3.955 0.064 O2 #16 C2 #2 2.744 2.506 3.869 -1.363 6.953 3.955 0.064 O2 #16 C4 #4 3.564 -0.018 0.236 -0.253 -3.583 3.955 0.064 O2 #16 N7 #12 4.084 -0.060 0.025 -0.085 19.131 3.767 0.072 O1 #17 C2 #2 3.535 -0.007 0.260 -0.267 5.419 3.955 0.064 O1 #17 C4 #4 2.812 1.914 3.079 -1.165 -4.525 3.955 0.064 O1 #17 C5 #5 4.203 -0.057 0.029 -0.086 6.090 3.955 0.064 O1 #17 C9 #7 4.385 -0.044 0.011 -0.055 -15.145 3.823 0.068 O1 #17 N7 #12 2.652 2.401 3.794 -1.394 29.275 3.767 0.072 O1 #17 N8 #13 3.885 -0.068 0.040 -0.108 21.588 3.709 0.073 C10 #18 C4 #4 4.234 -0.063 0.041 -0.104 0.473 4.075 0.067 C10 #18 O21 #9 2.864 0.800 1.558 -0.759 -2.971 3.747 0.067 C10 #18 N7 #12 2.816 1.818 2.992 -1.174 -2.428 3.914 0.070 C10 #18 O1 #17 4.090 -0.058 0.026 -0.085 -2.544 3.795 0.069 C22 #19 N7 #12 4.220 -0.059 0.026 -0.085 -2.173 3.914 0.070 C22 #19 N8 #13 2.880 1.183 2.117 -0.934 -2.551 3.867 0.069 C22 #19 C10 #18 3.863 -0.067 0.086 -0.154 0.237 3.938 0.068 H2 #20 C4 #4 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025 H2 #20 C5 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H2 #20 C6 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #20 N2 #10 2.703 0.539 0.938 -0.399 12.308 3.667 0.028 H2 #20 N1 #11 2.662 0.648 1.087 -0.439 12.492 3.667 0.028 H2 #20 O3 #14 2.443 0.812 1.361 -0.549 -10.388 3.368 0.034 H2 #20 O2 #16 2.469 0.718 1.232 -0.514 -10.284 3.368 0.034 H5 #21 C1 #1 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025 H5 #21 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H5 #21 C3 #3 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025 H5 #21 C9 #7 3.696 -0.027 0.022 -0.049 5.172 3.633 0.027 H5 #21 N7 #12 2.681 0.444 0.819 -0.375 -6.265 3.563 0.030 H5 #21 N8 #13 2.464 0.999 1.588 -0.589 -9.748 3.489 0.031 H6 #22 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #22 C3 #3 3.880 -0.024 0.018 -0.042 1.686 3.793 0.025 H6 #22 C4 #4 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025 H6 #22 N2 #10 2.716 0.506 0.893 -0.387 12.248 3.667 0.028 H6 #22 O4 #15 2.460 0.747 1.272 -0.525 -10.318 3.368 0.034 H6 #22 H5 #21 2.443 0.076 0.229 -0.153 2.248 2.970 0.022 H7 #23 C3 #3 2.626 0.330 0.666 -0.336 4.951 3.403 0.031 H7 #23 C5 #5 3.306 -0.030 0.045 -0.076 -4.453 3.403 0.031 H7 #23 C9 #7 2.536 0.364 0.724 -0.360 14.987 3.299 0.033 H7 #23 N1 #11 2.538 0.407 0.792 -0.385 46.552 3.321 0.034 H7 #23 O1 #17 1.877 0.278 0.513 -0.235 -35.844 2.494 0.019 H7 #23 C10 #18 2.563 0.282 0.607 -0.325 3.101 3.276 0.033 H101 #24 C20 #8 2.630 0.663 1.106 -0.443 0.000 3.633 0.027 H101 #24 O21 #9 2.602 0.248 0.573 -0.325 0.000 3.280 0.036 H101 #24 N7 #12 3.838 -0.025 0.011 -0.037 0.000 3.563 0.030 H101 #24 N8 #13 3.350 -0.029 0.052 -0.081 0.000 3.489 0.031 H102 #25 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #25 C20 #8 3.420 -0.023 0.059 -0.081 0.000 3.633 0.027 H102 #25 N7 #12 2.610 0.623 1.068 -0.445 0.000 3.563 0.030 H102 #25 N8 #13 2.749 0.239 0.531 -0.293 0.000 3.489 0.031 H102 #25 O1 #17 3.603 -0.030 0.014 -0.044 0.000 3.368 0.034 H102 #25 H7 #23 2.304 0.069 0.217 -0.147 0.000 2.792 0.021 H103 #26 C20 #8 3.108 0.035 0.187 -0.152 0.000 3.633 0.027 H103 #26 O21 #9 3.159 -0.034 0.058 -0.093 0.000 3.280 0.036 H103 #26 N7 #12 3.103 0.017 0.164 -0.146 0.000 3.563 0.030 H103 #26 N8 #13 2.966 0.048 0.227 -0.179 0.000 3.489 0.031 H103 #26 H7 #23 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 H221 #27 C9 #7 2.908 0.162 0.395 -0.233 0.000 3.633 0.027 H221 #27 O21 #9 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036 H221 #27 N8 #13 2.796 0.179 0.442 -0.262 0.000 3.489 0.031 H222 #28 C9 #7 2.779 0.327 0.639 -0.312 0.000 3.633 0.027 H222 #28 O21 #9 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036 H222 #28 N8 #13 2.952 0.056 0.241 -0.185 0.000 3.489 0.031 H223 #29 C9 #7 3.485 -0.025 0.047 -0.072 0.000 3.633 0.027 H223 #29 O21 #9 2.552 0.336 0.705 -0.368 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CUNVEM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7 N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5 H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5 H32 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC H32 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570 N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200 C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100 H32 #29 0.100 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000 H32 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.52853 Bond Stretching 3.10096 Angle Bending 5.93145 Out-of-Plane Bending 0.00146 Stretch-Bend -0.47640 Bond Torsion Rotatable Bonds 5.33689 Ring Bonds 4.84084 Total Torsion 10.17773 Nonbonded vdW Repulsion 48.73186 vdW Attraction -32.04831 Net vdW 16.68355 Electrostatic -0.89023 RMS gradient = 1.78E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 22 0 1.795 1.750 0.045 0.408 3.056 S1 #2 C2 #7 15 22 0 1.777 1.727 0.050 0.612 3.802 S1 #2 C7 #12 15 1 0 1.844 1.805 0.039 0.289 2.893 O2 #3 C5 #10 6 3 0 1.360 1.355 0.005 0.010 5.801 O2 #3 C6 #11 6 1 0 1.428 1.418 0.010 0.038 5.047 O1 #4 C5 #10 7 3 0 1.223 1.222 0.001 0.000 12.950 N1 #5 C4 #9 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #6 C2 #7 22 22 0 1.537 1.499 0.038 0.374 3.969 C1 #6 C3 #8 22 22 0 1.513 1.499 0.014 0.056 3.969 C1 #6 C5 #10 22 3 0 1.493 1.465 0.028 0.252 4.593 C2 #7 C3 #8 22 22 0 1.524 1.499 0.025 0.170 3.969 C2 #7 C4 #9 22 4 0 1.450 1.426 0.024 0.212 5.400 C3 #8 H31 #28 22 5 0 1.085 1.082 0.003 0.003 5.191 C3 #8 H32 #29 22 5 0 1.086 1.082 0.004 0.007 5.191 C6 #11 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H62 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #11 H63 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 C8 #13 1 1 0 1.534 1.508 0.026 0.196 4.258 C7 #12 C9 #14 1 1 0 1.531 1.508 0.023 0.161 4.258 C7 #12 C10 #15 1 1 0 1.539 1.508 0.031 0.282 4.258 C8 #13 H81 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #13 H82 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #13 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H91 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #14 H92 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H93 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H101 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H103 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 3.1010 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #2 C7 22 15 1 0 107.065 99.768 7.297 1.405 1.268 C5 O2 #3 C6 3 6 1 0 113.867 108.055 5.812 0.656 0.923 CL1 C1 #6 C2 12 22 22 0 120.462 117.971 2.491 0.124 0.925 CL1 C1 #6 C3 12 22 22 0 113.974 117.971 -3.997 0.333 0.925 CL1 C1 #6 C5 12 22 3 0 114.233 118.047 -3.814 0.304 0.930 C2 C1 #6 C3 22 22 22 3 59.955 60.000 -0.045 0.000 0.171 C2 C1 #6 C5 22 22 3 0 118.664 119.252 -0.588 0.007 0.861 C3 C1 #6 C5 22 22 3 0 118.691 119.252 -0.561 0.006 0.861 S1 C2 #7 C1 15 22 22 0 121.569 120.404 1.165 0.027 0.918 S1 C2 #7 C3 15 22 22 0 114.743 120.404 -5.661 0.670 0.918 S1 C2 #7 C4 15 22 4 0 116.269 120.455 -4.186 0.368 0.931 C1 C2 #7 C3 22 22 22 3 59.262 60.000 -0.738 0.002 0.171 C1 C2 #7 C4 22 22 4 0 117.435 118.890 -1.455 0.041 0.877 C3 C2 #7 C4 22 22 4 0 114.332 118.890 -4.558 0.412 0.877 C1 C3 #8 C2 22 22 22 3 60.783 60.000 0.783 0.002 0.171 C1 C3 #8 H31 22 22 5 0 118.425 117.875 0.550 0.004 0.583 C1 C3 #8 H32 22 22 5 0 117.922 117.875 0.047 0.000 0.583 C2 C3 #8 H31 22 22 5 0 119.258 117.875 1.383 0.024 0.583 C2 C3 #8 H32 22 22 5 0 119.091 117.875 1.216 0.019 0.583 H31 C3 #8 H32 5 22 5 0 112.379 114.938 -2.559 0.035 0.242 N1 C4 #9 C2 42 4 22 0 178.132 180.000 -1.868 0.036 0.472 O2 C5 #10 O1 6 3 7 0 126.111 124.425 1.686 0.071 1.155 O2 C5 #10 C1 6 3 22 0 111.589 110.826 0.763 0.016 1.276 O1 C5 #10 C1 7 3 22 0 122.299 121.851 0.448 0.005 1.093 O2 C6 #11 H61 6 1 5 0 108.032 108.577 -0.545 0.005 0.781 O2 C6 #11 H62 6 1 5 0 110.475 108.577 1.898 0.061 0.781 O2 C6 #11 H63 6 1 5 0 110.480 108.577 1.903 0.061 0.781 H61 C6 #11 H62 5 1 5 0 108.493 108.836 -0.343 0.001 0.516 H61 C6 #11 H63 5 1 5 0 108.466 108.836 -0.370 0.002 0.516 H62 C6 #11 H63 5 1 5 0 110.807 108.836 1.971 0.043 0.516 S1 C7 #12 C8 15 1 1 0 109.668 107.397 2.271 0.083 0.743 S1 C7 #12 C9 15 1 1 0 113.330 107.397 5.933 0.550 0.743 S1 C7 #12 C10 15 1 1 0 105.918 107.397 -1.479 0.036 0.743 C8 C7 #12 C9 1 1 1 0 110.428 109.608 0.820 0.012 0.851 C8 C7 #12 C10 1 1 1 0 108.646 109.608 -0.962 0.017 0.851 C9 C7 #12 C10 1 1 1 0 108.657 109.608 -0.951 0.017 0.851 C7 C8 #13 H81 1 1 5 0 111.842 110.549 1.293 0.023 0.636 C7 C8 #13 H82 1 1 5 0 110.592 110.549 0.043 0.000 0.636 C7 C8 #13 H83 1 1 5 0 112.330 110.549 1.781 0.044 0.636 H81 C8 #13 H82 5 1 5 0 107.036 108.836 -1.800 0.037 0.516 H81 C8 #13 H83 5 1 5 0 108.090 108.836 -0.746 0.006 0.516 H82 C8 #13 H83 5 1 5 0 106.669 108.836 -2.167 0.054 0.516 C7 C9 #14 H91 1 1 5 0 111.908 110.549 1.359 0.026 0.636 C7 C9 #14 H92 1 1 5 0 112.256 110.549 1.707 0.040 0.636 C7 C9 #14 H93 1 1 5 0 110.506 110.549 -0.043 0.000 0.636 H91 C9 #14 H92 5 1 5 0 108.669 108.836 -0.167 0.000 0.516 H91 C9 #14 H93 5 1 5 0 106.808 108.836 -2.028 0.047 0.516 H92 C9 #14 H93 5 1 5 0 106.398 108.836 -2.438 0.068 0.516 C7 C10 #15 H101 1 1 5 0 111.722 110.549 1.173 0.019 0.636 C7 C10 #15 H102 1 1 5 0 110.779 110.549 0.230 0.001 0.636 C7 C10 #15 H103 1 1 5 0 111.957 110.549 1.408 0.027 0.636 H101 C10 #15 H102 5 1 5 0 107.056 108.836 -1.780 0.036 0.516 H101 C10 #15 H103 5 1 5 0 108.119 108.836 -0.717 0.006 0.516 H102 C10 #15 H103 5 1 5 0 106.959 108.836 -1.877 0.040 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9314 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #2 C7 22 15 1 0 107.065 7.297 0.050 0.273 0.300 C7 S1 #2 C2 1 15 22 0 107.065 7.297 0.039 0.213 0.300 C5 O2 #3 C6 3 6 1 0 113.867 5.812 0.005 0.018 0.252 C6 O2 #3 C5 1 6 3 0 113.867 5.812 0.010 -0.023 -0.153 CL1 C1 #6 C2 12 22 22 0 120.462 2.491 0.045 0.141 0.500 C2 C1 #6 CL1 22 22 12 0 120.462 2.491 0.038 0.071 0.300 CL1 C1 #6 C3 12 22 22 0 113.974 -3.997 0.045 -0.226 0.500 C3 C1 #6 CL1 22 22 12 0 113.974 -3.997 0.014 -0.043 0.300 CL1 C1 #6 C5 12 22 3 0 114.233 -3.814 0.045 -0.216 0.500 C5 C1 #6 CL1 3 22 12 0 114.233 -3.814 0.028 -0.082 0.300 C2 C1 #6 C5 22 22 3 0 118.664 -0.588 0.038 -0.017 0.300 C5 C1 #6 C2 3 22 22 0 118.664 -0.588 0.028 -0.013 0.300 C3 C1 #6 C5 22 22 3 0 118.691 -0.561 0.014 -0.006 0.300 C5 C1 #6 C3 3 22 22 0 118.691 -0.561 0.028 -0.012 0.300 S1 C2 #7 C1 15 22 22 0 121.569 1.165 0.050 0.073 0.500 C1 C2 #7 S1 22 22 15 0 121.569 1.165 0.038 0.033 0.300 S1 C2 #7 C3 15 22 22 0 114.743 -5.661 0.050 -0.353 0.500 C3 C2 #7 S1 22 22 15 0 114.743 -5.661 0.025 -0.107 0.300 S1 C2 #7 C4 15 22 4 0 116.269 -4.186 0.050 -0.261 0.500 C4 C2 #7 S1 4 22 15 0 116.269 -4.186 0.024 -0.075 0.300 C1 C2 #7 C4 22 22 4 0 117.435 -1.455 0.038 -0.041 0.300 C4 C2 #7 C1 4 22 22 0 117.435 -1.455 0.024 -0.026 0.300 C3 C2 #7 C4 22 22 4 0 114.332 -4.558 0.025 -0.086 0.300 C4 C2 #7 C3 4 22 22 0 114.332 -4.558 0.024 -0.082 0.300 C1 C3 #8 H31 22 22 5 0 118.425 0.550 0.014 0.002 0.108 H31 C3 #8 C1 5 22 22 0 118.425 0.550 0.003 0.001 0.181 C1 C3 #8 H32 22 22 5 0 117.922 0.047 0.014 0.000 0.108 H32 C3 #8 C1 5 22 22 0 117.922 0.047 0.004 0.000 0.181 C2 C3 #8 H31 22 22 5 0 119.258 1.383 0.025 0.009 0.108 H31 C3 #8 C2 5 22 22 0 119.258 1.383 0.003 0.002 0.181 C2 C3 #8 H32 22 22 5 0 119.091 1.216 0.025 0.008 0.108 H32 C3 #8 C2 5 22 22 0 119.091 1.216 0.004 0.002 0.181 H31 C3 #8 H32 5 22 5 0 112.379 -2.559 0.003 -0.005 0.254 H32 C3 #8 H31 5 22 5 0 112.379 -2.559 0.004 -0.007 0.254 O2 C5 #10 O1 6 3 7 0 126.111 1.686 0.005 0.010 0.494 O1 C5 #10 O2 7 3 6 0 126.111 1.686 0.001 0.002 0.578 O2 C5 #10 C1 6 3 22 0 111.589 0.763 0.005 0.003 0.300 C1 C5 #10 O2 22 3 6 0 111.589 0.763 0.028 0.016 0.300 O1 C5 #10 C1 7 3 22 0 122.299 0.448 0.001 0.000 0.300 C1 C5 #10 O1 22 3 7 0 122.299 0.448 0.028 0.010 0.300 O2 C6 #11 H61 6 1 5 0 108.032 -0.545 0.010 -0.006 0.436 H61 C6 #11 O2 5 1 6 0 108.032 -0.545 0.000 0.000 0.013 O2 C6 #11 H62 6 1 5 0 110.475 1.898 0.010 0.021 0.436 H62 C6 #11 O2 5 1 6 0 110.475 1.898 0.001 0.000 0.013 O2 C6 #11 H63 6 1 5 0 110.480 1.903 0.010 0.021 0.436 H63 C6 #11 O2 5 1 6 0 110.480 1.903 0.002 0.000 0.013 H61 C6 #11 H62 5 1 5 0 108.493 -0.343 0.000 0.000 0.115 H62 C6 #11 H61 5 1 5 0 108.493 -0.343 0.001 0.000 0.115 H61 C6 #11 H63 5 1 5 0 108.466 -0.370 0.000 0.000 0.115 H63 C6 #11 H61 5 1 5 0 108.466 -0.370 0.002 0.000 0.115 H62 C6 #11 H63 5 1 5 0 110.807 1.971 0.001 0.001 0.115 H63 C6 #11 H62 5 1 5 0 110.807 1.971 0.002 0.001 0.115 S1 C7 #12 C8 15 1 1 0 109.668 2.271 0.039 0.048 0.217 C8 C7 #12 S1 1 1 15 0 109.668 2.271 0.026 0.021 0.139 S1 C7 #12 C9 15 1 1 0 113.330 5.933 0.039 0.125 0.217 C9 C7 #12 S1 1 1 15 0 113.330 5.933 0.023 0.049 0.139 S1 C7 #12 C10 15 1 1 0 105.918 -1.479 0.039 -0.031 0.217 C10 C7 #12 S1 1 1 15 0 105.918 -1.479 0.031 -0.016 0.139 C8 C7 #12 C9 1 1 1 0 110.428 0.820 0.026 0.011 0.206 C9 C7 #12 C8 1 1 1 0 110.428 0.820 0.023 0.010 0.206 C8 C7 #12 C10 1 1 1 0 108.646 -0.962 0.026 -0.013 0.206 C10 C7 #12 C8 1 1 1 0 108.646 -0.962 0.031 -0.016 0.206 C9 C7 #12 C10 1 1 1 0 108.657 -0.951 0.023 -0.012 0.206 C10 C7 #12 C9 1 1 1 0 108.657 -0.951 0.031 -0.015 0.206 C7 C8 #13 H81 1 1 5 0 111.842 1.293 0.026 0.019 0.227 H81 C8 #13 C7 5 1 1 0 111.842 1.293 0.003 0.001 0.070 C7 C8 #13 H82 1 1 5 0 110.592 0.043 0.026 0.001 0.227 H82 C8 #13 C7 5 1 1 0 110.592 0.043 0.004 0.000 0.070 C7 C8 #13 H83 1 1 5 0 112.330 1.781 0.026 0.026 0.227 H83 C8 #13 C7 5 1 1 0 112.330 1.781 0.000 0.000 0.070 H81 C8 #13 H82 5 1 5 0 107.036 -1.800 0.003 -0.002 0.115 H82 C8 #13 H81 5 1 5 0 107.036 -1.800 0.004 -0.002 0.115 H81 C8 #13 H83 5 1 5 0 108.090 -0.746 0.003 -0.001 0.115 H83 C8 #13 H81 5 1 5 0 108.090 -0.746 0.000 0.000 0.115 H82 C8 #13 H83 5 1 5 0 106.669 -2.167 0.004 -0.002 0.115 H83 C8 #13 H82 5 1 5 0 106.669 -2.167 0.000 0.000 0.115 C7 C9 #14 H91 1 1 5 0 111.908 1.359 0.023 0.018 0.227 H91 C9 #14 C7 5 1 1 0 111.908 1.359 0.001 0.000 0.070 C7 C9 #14 H92 1 1 5 0 112.256 1.707 0.023 0.023 0.227 H92 C9 #14 C7 5 1 1 0 112.256 1.707 0.000 0.000 0.070 C7 C9 #14 H93 1 1 5 0 110.506 -0.043 0.023 -0.001 0.227 H93 C9 #14 C7 5 1 1 0 110.506 -0.043 0.004 0.000 0.070 H91 C9 #14 H92 5 1 5 0 108.669 -0.167 0.001 0.000 0.115 H92 C9 #14 H91 5 1 5 0 108.669 -0.167 0.000 0.000 0.115 H91 C9 #14 H93 5 1 5 0 106.808 -2.028 0.001 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115 H92 C9 #14 H93 5 1 5 0 106.398 -2.438 0.000 0.000 0.115 H93 C9 #14 H92 5 1 5 0 106.398 -2.438 0.004 -0.003 0.115 C7 C10 #15 H101 1 1 5 0 111.722 1.173 0.031 0.021 0.227 H101 C10 #15 C7 5 1 1 0 111.722 1.173 0.004 0.001 0.070 C7 C10 #15 H102 1 1 5 0 110.779 0.230 0.031 0.004 0.227 H102 C10 #15 C7 5 1 1 0 110.779 0.230 0.004 0.000 0.070 C7 C10 #15 H103 1 1 5 0 111.957 1.408 0.031 0.025 0.227 H103 C10 #15 C7 5 1 1 0 111.957 1.408 0.004 0.001 0.070 H101 C10 #15 H102 5 1 5 0 107.056 -1.780 0.004 -0.002 0.115 H102 C10 #15 H101 5 1 5 0 107.056 -1.780 0.004 -0.002 0.115 H101 C10 #15 H103 5 1 5 0 108.119 -0.717 0.004 -0.001 0.115 H103 C10 #15 H101 5 1 5 0 108.119 -0.717 0.004 -0.001 0.115 H102 C10 #15 H103 5 1 5 0 106.959 -1.877 0.004 -0.002 0.115 H103 C10 #15 H102 5 1 5 0 106.959 -1.877 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4764 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C5 O1 C1 #6 6 3 7 22 -0.439 0.001 0.130 O2 C5 C1 O1 #4 6 3 22 7 0.381 0.000 0.130 O1 C5 C1 O2 #3 7 3 22 6 -0.419 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0015 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 C2 #7 S1 12 22 22 15 0 -0.103 0.236 0.000 0.000 0.236 CL1 C1 #6 C2 #7 C3 12 22 22 22 0 101.793 0.186 0.000 0.000 0.236 CL1 C1 #6 C2 #7 C4 12 22 22 4 0 -154.826 0.088 0.000 0.000 0.236 CL1 C1 #6 C3 #8 C2 12 22 22 22 0 -112.566 0.227 0.000 0.000 0.236 CL1 C1 #6 C3 #8 H31 12 22 22 5 0 -3.052 0.234 0.000 0.000 0.236 CL1 C1 #6 C3 #8 H32 12 22 22 5 0 137.918 0.188 0.000 0.000 0.236 CL1 C1 #6 C5 #10 O2 12 22 3 6 0 78.966 0.000 0.000 0.000 0.000 CL1 C1 #6 C5 #10 O1 12 22 3 7 0 -101.485 0.697 0.000 0.400 0.400 S1 C2 #7 C1 #6 C3 15 22 22 22 0 -101.897 0.187 0.000 0.000 0.236 S1 C2 #7 C1 #6 C5 15 22 22 3 0 149.689 0.120 0.000 0.000 0.236 S1 C2 #7 C3 #8 C1 15 22 22 22 0 113.366 0.229 0.000 0.000 0.236 S1 C2 #7 C3 #8 H31 15 22 22 5 0 5.196 0.232 0.000 0.000 0.236 S1 C2 #7 C3 #8 H32 15 22 22 5 0 -139.007 0.182 0.000 0.000 0.236 S1 C7 #12 C8 #13 H81 15 1 1 5 0 -54.528 0.483 1.142 -0.644 0.367 S1 C7 #12 C8 #13 H82 15 1 1 5 0 -173.723 0.006 1.142 -0.644 0.367 S1 C7 #12 C8 #13 H83 15 1 1 5 0 67.226 0.258 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H91 15 1 1 5 0 56.639 0.439 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H92 15 1 1 5 0 -65.867 0.277 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H93 15 1 1 5 0 175.531 0.003 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H101 15 1 1 5 0 -61.935 0.339 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H102 15 1 1 5 0 178.800 0.000 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H103 15 1 1 5 0 59.502 0.383 1.142 -0.644 0.367 O2 C5 #10 C1 #6 C2 6 3 22 22 0 -72.637 0.000 0.000 0.000 0.000 O2 C5 #10 C1 #6 C3 6 3 22 22 0 -142.071 0.000 0.000 0.000 0.000 O1 C5 #10 O2 #3 C6 7 3 6 1 0 -0.681 -0.252 0.682 7.184 -0.935 O1 C5 #10 C1 #6 C2 7 3 22 22 0 106.912 0.721 0.000 0.400 0.400 O1 C5 #10 C1 #6 C3 7 3 22 22 0 37.479 0.272 0.000 0.400 0.400 C1 C2 #7 S1 #2 C7 22 22 15 1 0 -93.448 0.198 0.000 0.000 0.336 C1 C2 #7 C3 #8 H31 22 22 22 5 0 -108.170 0.214 0.000 0.000 0.236 C1 C2 #7 C3 #8 H32 22 22 22 5 0 107.627 0.212 0.000 0.000 0.236 C1 C3 #8 C2 #7 C4 22 22 22 4 0 -108.627 0.216 0.000 0.000 0.236 C1 C5 #10 O2 #3 C6 22 3 6 1 0 178.847 0.002 0.000 5.500 0.000 C2 S1 #2 C7 #12 C8 22 15 1 1 0 -86.575 0.164 0.000 0.000 0.400 C2 S1 #2 C7 #12 C9 22 15 1 1 0 37.329 0.125 0.000 0.000 0.400 C2 S1 #2 C7 #12 C10 22 15 1 1 0 156.360 0.135 0.000 0.000 0.400 C2 C1 #6 C3 #8 H31 22 22 22 5 0 109.514 0.219 0.000 0.000 0.236 C2 C1 #6 C3 #8 H32 22 22 22 5 0 -109.516 0.219 0.000 0.000 0.236 C2 C3 #8 C1 #6 C5 22 22 22 3 0 108.370 0.215 0.000 0.000 0.236 C3 C1 #6 C2 #7 C4 22 22 22 4 0 103.380 0.194 0.000 0.000 0.236 C3 C2 #7 S1 #2 C7 22 22 15 1 0 -161.278 0.074 0.000 0.000 0.336 C3 C2 #7 C1 #6 C5 22 22 22 3 0 -108.414 0.215 0.000 0.000 0.236 C4 C2 #7 S1 #2 C7 4 22 15 1 0 61.552 0.001 0.000 0.000 0.336 C4 C2 #7 C1 #6 C5 4 22 22 3 0 -5.034 0.232 0.000 0.000 0.236 C4 C2 #7 C3 #8 H31 4 22 22 5 0 143.203 0.159 0.000 0.000 0.236 C4 C2 #7 C3 #8 H32 4 22 22 5 0 -1.000 0.236 0.000 0.000 0.236 C5 O2 #3 C6 #11 H61 3 6 1 5 0 -179.608 0.000 0.572 0.000 -0.304 C5 O2 #3 C6 #11 H62 3 6 1 5 0 61.862 0.420 0.572 0.000 -0.304 C5 O2 #3 C6 #11 H63 3 6 1 5 0 -61.109 0.424 0.572 0.000 -0.304 C5 C1 #6 C3 #8 H31 3 22 22 5 0 -142.116 0.165 0.000 0.000 0.236 C5 C1 #6 C3 #8 H32 3 22 22 5 0 -1.146 0.236 0.000 0.000 0.236 C8 C7 #12 C9 #14 H91 1 1 1 5 0 -179.874 0.000 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H92 1 1 1 5 0 57.621 0.042 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H93 1 1 1 5 0 -60.981 -0.007 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H101 1 1 1 5 0 -179.685 0.000 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H102 1 1 1 5 0 61.050 -0.008 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H103 1 1 1 5 0 -58.248 0.033 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H81 1 1 1 5 0 179.888 0.000 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H82 1 1 1 5 0 60.693 -0.003 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H83 1 1 1 5 0 -58.358 0.031 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H101 1 1 1 5 0 60.135 0.005 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H102 1 1 1 5 0 -59.131 0.019 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H103 1 1 1 5 0 -178.428 0.000 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H81 1 1 1 5 0 60.812 -0.005 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H82 1 1 1 5 0 -58.382 0.031 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H83 1 1 1 5 0 -177.433 0.000 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H91 1 1 1 5 0 -60.805 -0.005 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H92 1 1 1 5 0 176.690 0.000 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H93 1 1 1 5 0 58.087 0.035 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 10.1777 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.130 16.684 48.732 -32.048 -0.890 5.337 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #2 CL1 #1 3.377 1.708 4.040 -2.332 6.129 4.240 0.266 O2 #3 CL1 #1 3.308 0.167 0.894 -0.727 7.249 3.866 0.132 O2 #3 S1 #2 4.499 -0.088 0.030 -0.118 11.647 4.057 0.117 O1 #4 CL1 #1 3.569 -0.090 0.328 -0.418 8.917 3.845 0.128 N1 #5 S1 #2 3.766 -0.046 0.453 -0.499 13.488 4.162 0.130 N1 #5 O2 #3 3.640 -0.069 0.101 -0.170 21.558 3.742 0.071 N1 #5 O1 #4 4.116 -0.053 0.019 -0.072 25.309 3.717 0.070 C1 #6 N1 #5 3.573 -0.028 0.235 -0.263 -8.705 3.938 0.070 C2 #7 O2 #3 3.140 0.214 0.677 -0.463 -8.260 3.799 0.067 C2 #7 O1 #4 3.466 -0.037 0.192 -0.230 -9.933 3.776 0.066 C3 #8 O2 #3 3.662 -0.064 0.107 -0.171 5.770 3.799 0.067 C3 #8 O1 #4 2.985 0.477 1.081 -0.604 9.356 3.776 0.066 C3 #8 N1 #5 3.516 -0.006 0.285 -0.292 7.781 3.938 0.070 C4 #9 CL1 #1 4.166 -0.136 0.119 -0.255 -6.071 4.122 0.137 C4 #9 O2 #3 3.189 0.264 0.741 -0.477 -19.930 3.909 0.064 C4 #9 O1 #4 3.635 -0.047 0.145 -0.192 -23.222 3.889 0.062 C5 #10 S1 #2 4.191 -0.130 0.132 -0.262 -15.686 4.198 0.129 C5 #10 N1 #5 3.575 -0.028 0.234 -0.262 -36.745 3.938 0.070 C5 #10 C4 #9 2.923 1.798 2.946 -1.147 27.266 4.073 0.067 C6 #11 CL1 #1 4.579 -0.090 0.025 -0.115 -4.566 4.017 0.136 C6 #11 O1 #4 2.678 1.870 3.038 -1.168 -14.573 3.747 0.067 C6 #11 N1 #5 4.328 -0.053 0.019 -0.072 -11.832 3.914 0.070 C6 #11 C1 #6 3.667 -0.046 0.179 -0.224 4.264 3.961 0.068 C6 #11 C2 #7 4.441 -0.049 0.015 -0.064 5.093 3.961 0.068 C6 #11 C4 #9 4.201 -0.064 0.042 -0.106 9.888 4.053 0.067 C7 #12 CL1 #1 4.160 -0.130 0.086 -0.216 -4.123 4.017 0.136 C7 #12 N1 #5 4.105 -0.064 0.038 -0.102 -10.241 3.914 0.070 C7 #12 C1 #6 3.853 -0.066 0.096 -0.162 3.336 3.961 0.068 C7 #12 C3 #8 4.287 -0.056 0.024 -0.081 -2.642 3.961 0.068 C7 #12 C4 #9 3.372 0.183 0.624 -0.442 7.567 4.053 0.067 C8 #13 N1 #5 3.805 -0.068 0.100 -0.168 0.000 3.914 0.070 C8 #13 C2 #7 3.603 -0.030 0.222 -0.251 0.000 3.961 0.068 C8 #13 C4 #9 3.467 0.084 0.453 -0.369 0.000 4.053 0.067 C9 #14 CL1 #1 3.766 -0.108 0.306 -0.414 0.000 4.017 0.136 C9 #14 O2 #3 3.580 -0.060 0.131 -0.191 0.000 3.771 0.068 C9 #14 N1 #5 4.194 -0.060 0.029 -0.089 0.000 3.914 0.070 C9 #14 C1 #6 3.570 -0.019 0.248 -0.267 0.000 3.961 0.068 C9 #14 C2 #7 3.146 0.457 1.061 -0.605 0.000 3.961 0.068 C9 #14 C3 #8 4.503 -0.046 0.013 -0.058 0.000 3.961 0.068 C9 #14 C4 #9 3.531 0.038 0.366 -0.328 0.000 4.053 0.067 C9 #14 C5 #10 4.168 -0.062 0.035 -0.097 0.000 3.961 0.068 C10 #15 CL1 #1 4.769 -0.074 0.014 -0.088 0.000 4.017 0.136 C10 #15 C2 #7 4.177 -0.062 0.034 -0.096 0.000 3.961 0.068 H61 #16 C5 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H62 #17 O1 #4 2.677 0.149 0.420 -0.271 0.000 3.280 0.036 H62 #17 C5 #10 2.640 0.634 1.066 -0.432 0.000 3.633 0.027 H63 #18 O1 #4 2.675 0.152 0.424 -0.272 0.000 3.280 0.036 H63 #18 C5 #10 2.635 0.650 1.088 -0.438 0.000 3.633 0.027 H81 #19 S1 #2 2.927 0.758 1.357 -0.599 0.000 3.929 0.044 H81 #19 C4 #9 3.917 -0.024 0.015 -0.039 0.000 3.763 0.025 H81 #19 C9 #14 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H81 #19 C10 #15 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H82 #20 S1 #2 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044 H82 #20 C9 #14 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H82 #20 C10 #15 2.725 0.384 0.724 -0.340 0.000 3.599 0.028 H83 #21 S1 #2 3.047 0.436 0.899 -0.463 0.000 3.929 0.044 H83 #21 N1 #5 2.866 0.161 0.405 -0.244 0.000 3.563 0.030 H83 #21 C2 #7 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027 H83 #21 C4 #9 2.781 0.473 0.828 -0.355 0.000 3.763 0.025 H83 #21 C9 #14 2.780 0.290 0.590 -0.299 0.000 3.599 0.028 H83 #21 C10 #15 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H91 #22 CL1 #1 3.001 0.260 0.679 -0.419 0.000 3.713 0.053 H91 #22 S1 #2 3.022 0.489 0.977 -0.487 0.000 3.929 0.044 H91 #22 O2 #3 3.451 -0.033 0.022 -0.055 0.000 3.325 0.035 H91 #22 C1 #6 3.287 -0.010 0.096 -0.105 0.000 3.633 0.027 H91 #22 C2 #7 3.289 -0.010 0.095 -0.105 0.000 3.633 0.027 H91 #22 C4 #9 4.014 -0.022 0.011 -0.033 0.000 3.763 0.025 H91 #22 C8 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H91 #22 C10 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H92 #23 CL1 #1 3.834 -0.050 0.035 -0.085 0.000 3.713 0.053 H92 #23 S1 #2 3.106 0.323 0.731 -0.409 0.000 3.929 0.044 H92 #23 O2 #3 2.753 0.107 0.348 -0.241 0.000 3.325 0.035 H92 #23 N1 #5 3.380 -0.026 0.058 -0.084 0.000 3.563 0.030 H92 #23 C1 #6 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H92 #23 C2 #7 2.822 0.262 0.544 -0.282 0.000 3.633 0.027 H92 #23 C4 #9 2.865 0.318 0.611 -0.293 0.000 3.763 0.025 H92 #23 C5 #10 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027 H92 #23 C6 #11 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028 H92 #23 C8 #13 2.773 0.302 0.607 -0.304 0.000 3.599 0.028 H92 #23 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H92 #23 H82 #20 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022 H92 #23 H83 #21 2.587 0.013 0.119 -0.106 0.000 2.970 0.022 H93 #24 S1 #2 3.794 -0.042 0.069 -0.112 0.000 3.929 0.044 H93 #24 C8 #13 2.774 0.299 0.603 -0.303 0.000 3.599 0.028 H93 #24 C10 #15 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H93 #24 H82 #20 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H93 #24 H83 #21 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022 H101 #25 S1 #2 2.914 0.803 1.419 -0.616 0.000 3.929 0.044 H101 #25 C8 #13 3.471 -0.027 0.045 -0.071 0.000 3.599 0.028 H101 #25 C9 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028 H101 #25 H91 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022 H101 #25 H93 #24 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H102 #26 S1 #2 3.709 -0.037 0.092 -0.130 0.000 3.929 0.044 H102 #26 C8 #13 2.752 0.337 0.656 -0.320 0.000 3.599 0.028 H102 #26 C9 #14 2.735 0.367 0.700 -0.333 0.000 3.599 0.028 H102 #26 H81 #19 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H102 #26 H82 #20 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H102 #26 H91 #22 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H102 #26 H93 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H103 #27 S1 #2 2.894 0.873 1.517 -0.644 0.000 3.929 0.044 H103 #27 C8 #13 2.747 0.345 0.669 -0.323 0.000 3.599 0.028 H103 #27 C9 #14 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H103 #27 H81 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022 H103 #27 H82 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H31 #28 CL1 #1 2.844 0.615 1.206 -0.592 -1.956 3.713 0.053 H31 #28 S1 #2 2.878 0.933 1.599 -0.666 -3.155 3.929 0.044 H31 #28 C4 #9 3.417 -0.010 0.084 -0.094 3.248 3.763 0.025 H31 #28 C5 #10 3.485 -0.025 0.047 -0.072 5.073 3.633 0.027 H32 #29 CL1 #1 3.677 -0.052 0.060 -0.112 -1.519 3.713 0.053 H32 #29 S1 #2 3.692 -0.036 0.097 -0.134 -2.469 3.929 0.044 H32 #29 O1 #4 2.748 0.084 0.313 -0.229 -6.766 3.280 0.036 H32 #29 N1 #5 3.427 -0.028 0.049 -0.077 -5.320 3.563 0.030 H32 #29 C4 #9 2.676 0.746 1.201 -0.454 4.131 3.763 0.025 H32 #29 C5 #10 2.761 0.358 0.683 -0.325 6.379 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CURZIY RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22 C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1 H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650 C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047 C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100 H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.43648 Bond Stretching 3.50217 Angle Bending 25.12535 Out-of-Plane Bending 0.00000 Stretch-Bend -1.98900 Bond Torsion Rotatable Bonds -3.91386 Ring Bonds 1.61909 Total Torsion -2.29477 Nonbonded vdW Repulsion 36.20585 vdW Attraction -23.45454 Net vdW 12.75131 Electrostatic 2.34142 RMS gradient = 1.40E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.000 10.748 S1 #1 C1 #5 18 1 0 1.816 1.772 0.044 0.416 3.258 S1 #1 C3 #6 18 1 0 1.818 1.772 0.046 0.459 3.258 O1 #2 C5 #8 6 22 0 1.432 1.433 -0.001 0.000 4.556 O1 #2 C6 #9 6 22 0 1.434 1.433 0.001 0.000 4.556 C1 #5 C6 #9 1 22 0 1.512 1.482 0.030 0.262 4.286 C1 #5 C7 #10 1 1 0 1.543 1.508 0.035 0.346 4.258 C1 #5 H1 #13 1 5 0 1.088 1.093 -0.005 0.008 4.766 C3 #6 C4 #7 1 1 0 1.558 1.508 0.050 0.704 4.258 C3 #6 C8 #12 1 1 0 1.526 1.508 0.018 0.091 4.258 C3 #6 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #7 C5 #8 1 22 0 1.522 1.482 0.040 0.465 4.286 C4 #7 C7 #10 1 1 0 1.556 1.508 0.048 0.639 4.258 C4 #7 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 C6 #9 22 22 0 1.493 1.499 -0.006 0.010 3.969 C5 #8 H5 #16 22 5 0 1.077 1.082 -0.005 0.008 5.191 C6 #9 H6 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191 C7 #10 H71 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #10 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #11 C8 #12 1 1 0 1.523 1.508 0.015 0.068 4.258 C9 #11 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H912 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H93 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H81 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #12 H82 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.5022 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 121.285 120.924 0.361 0.004 1.569 O2 S1 #1 C1 32 18 1 0 110.215 107.066 3.149 0.307 1.446 O2 S1 #1 C3 32 18 1 0 110.783 107.066 3.717 0.427 1.446 O3 S1 #1 C1 32 18 1 0 108.603 107.066 1.537 0.074 1.446 O3 S1 #1 C3 32 18 1 0 108.530 107.066 1.464 0.067 1.446 C1 S1 #1 C3 1 18 1 0 93.978 101.166 -7.188 1.463 1.230 C5 O1 #2 C6 22 6 22 3 62.794 58.680 4.114 0.087 0.242 S1 C1 #5 C6 18 1 22 0 102.493 101.125 1.368 0.052 1.283 S1 C1 #5 C7 18 1 1 0 101.574 109.315 -7.741 1.513 1.093 S1 C1 #5 H1 18 1 5 0 112.810 106.855 5.955 0.494 0.663 C6 C1 #5 C7 22 1 1 0 103.370 110.125 -6.755 1.048 1.001 C6 C1 #5 H1 22 1 5 0 117.024 110.380 6.644 0.570 0.618 C7 C1 #5 H1 1 1 5 0 117.415 110.549 6.866 0.626 0.636 S1 C3 #6 C4 18 1 1 0 102.350 109.315 -6.965 1.219 1.093 S1 C3 #6 C8 18 1 1 0 114.092 109.315 4.777 0.529 1.093 S1 C3 #6 H3 18 1 5 0 106.276 106.855 -0.579 0.005 0.663 C4 C3 #6 C8 1 1 1 0 115.019 109.608 5.411 0.526 0.851 C4 C3 #6 H3 1 1 5 0 108.378 110.549 -2.171 0.067 0.636 C8 C3 #6 H3 1 1 5 0 110.097 110.549 -0.452 0.003 0.636 C3 C4 #7 C5 1 1 22 0 110.155 110.125 0.030 0.000 1.001 C3 C4 #7 C7 1 1 1 0 102.987 109.608 -6.621 0.856 0.851 C3 C4 #7 H4 1 1 5 0 113.305 110.549 2.756 0.104 0.636 C5 C4 #7 C7 22 1 1 0 102.664 110.125 -7.461 1.285 1.001 C5 C4 #7 H4 22 1 5 0 113.148 110.380 2.768 0.102 0.618 C7 C4 #7 H4 1 1 5 0 113.641 110.549 3.092 0.130 0.636 O1 C5 #8 C4 6 22 1 0 117.359 113.545 3.814 0.366 1.179 O1 C5 #8 C6 6 22 22 3 58.662 60.711 -2.049 0.019 0.205 O1 C5 #8 H5 6 22 5 0 119.746 117.836 1.910 0.054 0.683 C4 C5 #8 C6 1 22 22 0 105.205 118.246 -13.041 3.543 0.871 C4 C5 #8 H5 1 22 5 0 118.684 111.788 6.896 0.599 0.604 C6 C5 #8 H5 22 22 5 0 122.065 117.875 4.190 0.218 0.583 O1 C6 #9 C1 6 22 1 0 116.786 113.545 3.241 0.265 1.179 O1 C6 #9 C5 6 22 22 3 58.544 60.711 -2.167 0.021 0.205 O1 C6 #9 H6 6 22 5 0 120.140 117.836 2.304 0.078 0.683 C1 C6 #9 C5 1 22 22 0 105.812 118.246 -12.434 3.208 0.871 C1 C6 #9 H6 1 22 5 0 118.548 111.788 6.760 0.577 0.604 C5 C6 #9 H6 22 22 5 0 122.077 117.875 4.202 0.219 0.583 C1 C7 #10 C4 1 1 1 0 96.106 109.608 -13.502 3.721 0.851 C1 C7 #10 H71 1 1 5 0 113.648 110.549 3.099 0.131 0.636 C1 C7 #10 H72 1 1 5 0 112.356 110.549 1.807 0.045 0.636 C4 C7 #10 H71 1 1 5 0 112.935 110.549 2.386 0.078 0.636 C4 C7 #10 H72 1 1 5 0 112.390 110.549 1.841 0.047 0.636 H71 C7 #10 H72 5 1 5 0 109.021 108.836 0.185 0.000 0.516 C8 C9 #11 H91 1 1 5 0 110.074 110.549 -0.475 0.003 0.636 C8 C9 #11 H912 1 1 5 0 110.962 110.549 0.413 0.002 0.636 C8 C9 #11 H93 1 1 5 0 111.614 110.549 1.065 0.016 0.636 H91 C9 #11 H912 5 1 5 0 107.931 108.836 -0.905 0.009 0.516 H91 C9 #11 H93 5 1 5 0 107.850 108.836 -0.986 0.011 0.516 H912 C9 #11 H93 5 1 5 0 108.279 108.836 -0.557 0.004 0.516 C3 C8 #12 C9 1 1 1 0 112.208 109.608 2.600 0.124 0.851 C3 C8 #12 H81 1 1 5 0 109.101 110.549 -1.448 0.030 0.636 C3 C8 #12 H82 1 1 5 0 111.471 110.549 0.922 0.012 0.636 C9 C8 #12 H81 1 1 5 0 108.235 110.549 -2.314 0.076 0.636 C9 C8 #12 H82 1 1 5 0 108.646 110.549 -1.903 0.051 0.636 H81 C8 #12 H82 5 1 5 0 106.997 108.836 -1.839 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 25.1253 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 121.285 0.361 -0.001 -0.001 0.404 O3 S1 #1 O2 32 18 32 0 121.285 0.361 -0.001 0.000 0.404 O2 S1 #1 C1 32 18 1 0 110.215 3.149 -0.001 -0.004 0.390 C1 S1 #1 O2 1 18 32 0 110.215 3.149 0.044 -0.032 -0.091 O2 S1 #1 C3 32 18 1 0 110.783 3.717 -0.001 -0.005 0.390 C3 S1 #1 O2 1 18 32 0 110.783 3.717 0.046 -0.039 -0.091 O3 S1 #1 C1 32 18 1 0 108.603 1.537 -0.001 -0.001 0.390 C1 S1 #1 O3 1 18 32 0 108.603 1.537 0.044 -0.015 -0.091 O3 S1 #1 C3 32 18 1 0 108.530 1.464 -0.001 -0.001 0.390 C3 S1 #1 O3 1 18 32 0 108.530 1.464 0.046 -0.015 -0.091 C1 S1 #1 C3 1 18 1 0 93.978 -7.188 0.044 -0.018 0.023 C3 S1 #1 C1 1 18 1 0 93.978 -7.188 0.046 -0.019 0.023 C5 O1 #2 C6 22 6 22 5 62.794 4.114 -0.001 -0.002 0.300 C6 O1 #2 C5 22 6 22 5 62.794 4.114 0.001 0.003 0.300 S1 C1 #5 C6 18 1 22 0 102.493 1.368 0.044 0.076 0.500 C6 C1 #5 S1 22 1 18 0 102.493 1.368 0.030 0.031 0.300 S1 C1 #5 C7 18 1 1 0 101.574 -7.741 0.044 -0.428 0.500 C7 C1 #5 S1 1 1 18 0 101.574 -7.741 0.035 -0.203 0.300 S1 C1 #5 H1 18 1 5 0 112.810 5.955 0.044 0.144 0.218 H1 C1 #5 S1 5 1 18 0 112.810 5.955 -0.005 -0.008 0.121 C6 C1 #5 C7 22 1 1 0 103.370 -6.755 0.030 -0.153 0.300 C7 C1 #5 C6 1 1 22 0 103.370 -6.755 0.035 -0.177 0.300 C6 C1 #5 H1 22 1 5 0 117.024 6.644 0.030 0.134 0.267 H1 C1 #5 C6 5 1 22 0 117.024 6.644 -0.005 -0.004 0.055 C7 C1 #5 H1 1 1 5 0 117.415 6.866 0.035 0.136 0.227 H1 C1 #5 C7 5 1 1 0 117.415 6.866 -0.005 -0.006 0.070 S1 C3 #6 C4 18 1 1 0 102.350 -6.965 0.046 -0.405 0.500 C4 C3 #6 S1 1 1 18 0 102.350 -6.965 0.050 -0.264 0.300 S1 C3 #6 C8 18 1 1 0 114.092 4.777 0.046 0.278 0.500 C8 C3 #6 S1 1 1 18 0 114.092 4.777 0.018 0.063 0.300 S1 C3 #6 H3 18 1 5 0 106.276 -0.579 0.046 -0.015 0.218 H3 C3 #6 S1 5 1 18 0 106.276 -0.579 0.005 -0.001 0.121 C4 C3 #6 C8 1 1 1 0 115.019 5.411 0.050 0.141 0.206 C8 C3 #6 C4 1 1 1 0 115.019 5.411 0.018 0.049 0.206 C4 C3 #6 H3 1 1 5 0 108.378 -2.171 0.050 -0.062 0.227 H3 C3 #6 C4 5 1 1 0 108.378 -2.171 0.005 -0.002 0.070 C8 C3 #6 H3 1 1 5 0 110.097 -0.452 0.018 -0.005 0.227 H3 C3 #6 C8 5 1 1 0 110.097 -0.452 0.005 0.000 0.070 C3 C4 #7 C5 1 1 22 0 110.155 0.030 0.050 0.001 0.300 C5 C4 #7 C3 22 1 1 0 110.155 0.030 0.040 0.001 0.300 C3 C4 #7 C7 1 1 1 0 102.987 -6.621 0.050 -0.173 0.206 C7 C4 #7 C3 1 1 1 0 102.987 -6.621 0.048 -0.164 0.206 C3 C4 #7 H4 1 1 5 0 113.305 2.756 0.050 0.079 0.227 H4 C4 #7 C3 5 1 1 0 113.305 2.756 0.000 0.000 0.070 C5 C4 #7 C7 22 1 1 0 102.664 -7.461 0.040 -0.227 0.300 C7 C4 #7 C5 1 1 22 0 102.664 -7.461 0.048 -0.269 0.300 C5 C4 #7 H4 22 1 5 0 113.148 2.768 0.040 0.075 0.267 H4 C4 #7 C5 5 1 22 0 113.148 2.768 0.000 0.000 0.055 C7 C4 #7 H4 1 1 5 0 113.641 3.092 0.048 0.084 0.227 H4 C4 #7 C7 5 1 1 0 113.641 3.092 0.000 0.000 0.070 O1 C5 #8 C4 6 22 1 0 117.359 3.814 -0.001 -0.002 0.300 C4 C5 #8 O1 1 22 6 0 117.359 3.814 0.040 0.116 0.300 O1 C5 #8 C6 6 22 22 5 58.662 -2.049 -0.001 0.001 0.300 C6 C5 #8 O1 22 22 6 5 58.662 -2.049 -0.006 0.009 0.300 O1 C5 #8 H5 6 22 5 0 119.746 1.910 -0.001 -0.001 0.300 H5 C5 #8 O1 5 22 6 0 119.746 1.910 -0.005 -0.002 0.100 C4 C5 #8 C6 1 22 22 0 105.205 -13.041 0.040 -0.264 0.199 C6 C5 #8 C4 22 22 1 0 105.205 -13.041 -0.006 0.007 0.039 C4 C5 #8 H5 1 22 5 0 118.684 6.896 0.040 0.047 0.067 H5 C5 #8 C4 5 22 1 0 118.684 6.896 -0.005 -0.014 0.174 C6 C5 #8 H5 22 22 5 0 122.065 4.190 -0.006 -0.007 0.108 H5 C5 #8 C6 5 22 22 0 122.065 4.190 -0.005 -0.009 0.181 O1 C6 #9 C1 6 22 1 0 116.786 3.241 0.001 0.002 0.300 C1 C6 #9 O1 1 22 6 0 116.786 3.241 0.030 0.073 0.300 O1 C6 #9 C5 6 22 22 5 58.544 -2.167 0.001 -0.002 0.300 C5 C6 #9 O1 22 22 6 5 58.544 -2.167 -0.006 0.009 0.300 O1 C6 #9 H6 6 22 5 0 120.140 2.304 0.001 0.002 0.300 H6 C6 #9 O1 5 22 6 0 120.140 2.304 -0.004 -0.002 0.100 C1 C6 #9 C5 1 22 22 0 105.812 -12.434 0.030 -0.187 0.199 C5 C6 #9 C1 22 22 1 0 105.812 -12.434 -0.006 0.007 0.039 C1 C6 #9 H6 1 22 5 0 118.548 6.760 0.030 0.034 0.067 H6 C6 #9 C1 5 22 1 0 118.548 6.760 -0.004 -0.011 0.174 C5 C6 #9 H6 22 22 5 0 122.077 4.202 -0.006 -0.007 0.108 H6 C6 #9 C5 5 22 22 0 122.077 4.202 -0.004 -0.007 0.181 C1 C7 #10 C4 1 1 1 0 96.106 -13.502 0.035 -0.243 0.206 C4 C7 #10 C1 1 1 1 0 96.106 -13.502 0.048 -0.335 0.206 C1 C7 #10 H71 1 1 5 0 113.648 3.099 0.035 0.061 0.227 H71 C7 #10 C1 5 1 1 0 113.648 3.099 0.002 0.001 0.070 C1 C7 #10 H72 1 1 5 0 112.356 1.807 0.035 0.036 0.227 H72 C7 #10 C1 5 1 1 0 112.356 1.807 0.002 0.001 0.070 C4 C7 #10 H71 1 1 5 0 112.935 2.386 0.048 0.065 0.227 H71 C7 #10 C4 5 1 1 0 112.935 2.386 0.002 0.001 0.070 C4 C7 #10 H72 1 1 5 0 112.390 1.841 0.048 0.050 0.227 H72 C7 #10 C4 5 1 1 0 112.390 1.841 0.002 0.001 0.070 H71 C7 #10 H72 5 1 5 0 109.021 0.185 0.002 0.000 0.115 H72 C7 #10 H71 5 1 5 0 109.021 0.185 0.002 0.000 0.115 C8 C9 #11 H91 1 1 5 0 110.074 -0.475 0.015 -0.004 0.227 H91 C9 #11 C8 5 1 1 0 110.074 -0.475 0.002 0.000 0.070 C8 C9 #11 H912 1 1 5 0 110.962 0.413 0.015 0.004 0.227 H912 C9 #11 C8 5 1 1 0 110.962 0.413 0.002 0.000 0.070 C8 C9 #11 H93 1 1 5 0 111.614 1.065 0.015 0.009 0.227 H93 C9 #11 C8 5 1 1 0 111.614 1.065 0.001 0.000 0.070 H91 C9 #11 H912 5 1 5 0 107.931 -0.905 0.002 0.000 0.115 H912 C9 #11 H91 5 1 5 0 107.931 -0.905 0.002 0.000 0.115 H91 C9 #11 H93 5 1 5 0 107.850 -0.986 0.002 0.000 0.115 H93 C9 #11 H91 5 1 5 0 107.850 -0.986 0.001 0.000 0.115 H912 C9 #11 H93 5 1 5 0 108.279 -0.557 0.002 0.000 0.115 H93 C9 #11 H912 5 1 5 0 108.279 -0.557 0.001 0.000 0.115 C3 C8 #12 C9 1 1 1 0 112.208 2.600 0.018 0.024 0.206 C9 C8 #12 C3 1 1 1 0 112.208 2.600 0.015 0.020 0.206 C3 C8 #12 H81 1 1 5 0 109.101 -1.448 0.018 -0.014 0.227 H81 C8 #12 C3 5 1 1 0 109.101 -1.448 0.004 -0.001 0.070 C3 C8 #12 H82 1 1 5 0 111.471 0.922 0.018 0.009 0.227 H82 C8 #12 C3 5 1 1 0 111.471 0.922 0.002 0.000 0.070 C9 C8 #12 H81 1 1 5 0 108.235 -2.314 0.015 -0.020 0.227 H81 C8 #12 C9 5 1 1 0 108.235 -2.314 0.004 -0.001 0.070 C9 C8 #12 H82 1 1 5 0 108.646 -1.903 0.015 -0.016 0.227 H82 C8 #12 C9 5 1 1 0 108.646 -1.903 0.002 -0.001 0.070 H81 C8 #12 H82 5 1 5 0 106.997 -1.839 0.004 -0.002 0.115 H82 C8 #12 H81 5 1 5 0 106.997 -1.839 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9890 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C6 #9 O1 18 1 22 6 0 137.177 0.191 0.000 0.000 0.236 S1 C1 #5 C6 #9 C5 18 1 22 22 0 74.861 0.034 0.000 0.000 0.236 S1 C1 #5 C6 #9 H6 18 1 22 5 0 -66.620 0.007 0.000 0.000 0.236 S1 C1 #5 C7 #10 C4 18 1 1 1 5 -58.116 -0.420 0.200 -0.800 1.500 S1 C1 #5 C7 #10 H71 18 1 1 5 0 60.223 0.000 0.000 0.000 0.300 S1 C1 #5 C7 #10 H72 18 1 1 5 0 -175.389 0.004 0.000 0.000 0.300 S1 C3 #6 C4 #7 C5 18 1 1 22 0 65.738 0.007 0.000 0.000 0.300 S1 C3 #6 C4 #7 C7 18 1 1 1 5 -43.186 0.071 0.200 -0.800 1.500 S1 C3 #6 C4 #7 H4 18 1 1 5 0 -166.378 0.037 0.000 0.000 0.300 S1 C3 #6 C8 #12 C9 18 1 1 1 0 72.229 0.030 0.000 0.000 0.300 S1 C3 #6 C8 #12 H81 18 1 1 5 0 -167.833 0.029 0.000 0.000 0.300 S1 C3 #6 C8 #12 H82 18 1 1 5 0 -49.888 0.021 0.000 0.000 0.300 O1 C5 #8 C4 #7 C3 6 22 1 1 0 -139.629 0.179 0.000 0.000 0.236 O1 C5 #8 C4 #7 C7 6 22 1 1 0 -30.492 0.115 0.000 0.000 0.236 O1 C5 #8 C4 #7 H4 6 22 1 5 0 92.400 0.133 0.000 0.000 0.236 O1 C5 #8 C6 #9 C1 6 22 22 1 0 112.076 0.226 0.000 0.000 0.236 O1 C5 #8 C6 #9 H6 6 22 22 5 0 -108.136 0.214 0.000 0.000 0.236 O1 C6 #9 C1 #5 C7 6 22 1 1 0 31.877 0.106 0.000 0.000 0.236 O1 C6 #9 C1 #5 H1 6 22 1 5 0 -98.853 0.171 0.000 0.000 0.236 O1 C6 #9 C5 #8 C4 6 22 22 1 0 -113.083 0.228 0.000 0.000 0.236 O1 C6 #9 C5 #8 H5 6 22 22 5 0 107.699 0.212 0.000 0.000 0.236 O2 S1 #1 C1 #5 C6 32 18 1 22 0 38.066 0.030 0.000 0.000 0.100 O2 S1 #1 C1 #5 C7 32 18 1 1 0 144.752 0.064 0.000 0.000 0.100 O2 S1 #1 C1 #5 H1 32 18 1 5 0 -88.664 0.765 0.000 0.585 0.388 O2 S1 #1 C3 #6 C4 32 18 1 1 0 -106.434 0.088 0.000 0.000 0.100 O2 S1 #1 C3 #6 C8 32 18 1 1 0 18.467 0.078 0.000 0.000 0.100 O2 S1 #1 C3 #6 H3 32 18 1 5 0 139.979 0.533 0.000 0.585 0.388 O3 S1 #1 C1 #5 C6 32 18 1 22 0 173.125 0.003 0.000 0.000 0.100 O3 S1 #1 C1 #5 C7 32 18 1 1 0 -80.188 0.025 0.000 0.000 0.100 O3 S1 #1 C1 #5 H1 32 18 1 5 0 46.395 0.354 0.000 0.585 0.388 O3 S1 #1 C3 #6 C4 32 18 1 1 0 118.085 0.100 0.000 0.000 0.100 O3 S1 #1 C3 #6 C8 32 18 1 1 0 -117.014 0.099 0.000 0.000 0.100 O3 S1 #1 C3 #6 H3 32 18 1 5 0 4.498 0.386 0.000 0.585 0.388 C1 S1 #1 C3 #6 C4 1 18 1 1 5 6.950 0.108 0.000 0.000 0.112 C1 S1 #1 C3 #6 C8 1 18 1 1 0 131.851 0.091 0.000 0.000 0.100 C1 S1 #1 C3 #6 H3 1 18 1 5 0 -106.637 0.000 0.000 0.000 0.000 C1 C6 #9 O1 #2 C5 1 22 6 22 0 -92.808 0.124 0.000 0.000 0.217 C1 C6 #9 C5 #8 C4 1 22 22 1 5 -1.008 0.236 0.000 0.000 0.236 C1 C6 #9 C5 #8 H5 1 22 22 5 0 -140.226 0.176 0.000 0.000 0.236 C1 C7 #10 C4 #7 C3 1 1 1 1 5 66.166 -0.327 0.144 -0.547 1.126 C1 C7 #10 C4 #7 C5 1 1 1 22 5 -48.306 -0.143 0.200 -0.800 1.500 C1 C7 #10 C4 #7 H4 1 1 1 5 0 -170.866 0.003 0.639 -0.630 0.264 C3 S1 #1 C1 #5 C6 1 18 1 22 0 -75.803 0.016 0.000 0.000 0.100 C3 S1 #1 C1 #5 C7 1 18 1 1 5 30.884 0.053 0.000 0.000 0.112 C3 S1 #1 C1 #5 H1 1 18 1 5 0 157.467 0.000 0.000 0.000 0.000 C3 C4 #7 C5 #8 C6 1 1 22 22 0 -77.417 0.046 0.000 0.000 0.236 C3 C4 #7 C5 #8 H5 1 1 22 5 0 63.461 0.002 0.000 0.000 0.236 C3 C4 #7 C7 #10 H71 1 1 1 5 0 -52.735 0.123 0.639 -0.630 0.264 C3 C4 #7 C7 #10 H72 1 1 1 5 0 -176.589 0.000 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H91 1 1 1 5 0 177.948 0.000 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H912 1 1 1 5 0 58.540 0.028 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H93 1 1 1 5 0 -62.328 -0.025 0.639 -0.630 0.264 C4 C3 #6 C8 #12 C9 1 1 1 1 0 -169.915 0.044 0.103 0.681 0.332 C4 C3 #6 C8 #12 H81 1 1 1 5 0 -49.978 0.173 0.639 -0.630 0.264 C4 C3 #6 C8 #12 H82 1 1 1 5 0 67.967 -0.091 0.639 -0.630 0.264 C4 C5 #8 O1 #2 C6 1 22 6 22 0 91.758 0.118 0.000 0.000 0.217 C4 C5 #8 C6 #9 H6 1 22 22 5 0 138.781 0.183 0.000 0.000 0.236 C4 C7 #10 C1 #5 C6 1 1 1 22 5 47.883 -0.127 0.200 -0.800 1.500 C4 C7 #10 C1 #5 H1 1 1 1 5 0 178.379 0.000 0.639 -0.630 0.264 C5 O1 #2 C6 #9 H6 22 6 22 5 0 111.388 0.206 0.000 0.000 0.217 C5 C4 #7 C3 #6 C8 22 1 1 1 0 -58.549 0.000 0.000 0.000 0.300 C5 C4 #7 C3 #6 H3 22 1 1 5 0 177.766 0.001 0.000 0.000 0.300 C5 C4 #7 C7 #10 H71 22 1 1 5 0 -167.207 0.032 0.000 0.000 0.300 C5 C4 #7 C7 #10 H72 22 1 1 5 0 68.939 0.016 0.000 0.000 0.300 C5 C6 #9 C1 #5 C7 22 22 1 1 5 -30.439 0.115 0.000 0.000 0.236 C5 C6 #9 C1 #5 H1 22 22 1 5 0 -161.169 0.053 0.000 0.000 0.236 C6 O1 #2 C5 #8 H5 22 6 22 5 0 -111.587 0.207 0.000 0.000 0.217 C6 C1 #5 C7 #10 H71 22 1 1 5 0 166.222 0.037 0.000 0.000 0.300 C6 C1 #5 C7 #10 H72 22 1 1 5 0 -69.389 0.018 0.000 0.000 0.300 C6 C5 #8 C4 #7 C7 22 22 1 1 5 31.721 0.107 0.000 0.000 0.236 C6 C5 #8 C4 #7 H4 22 22 1 5 0 154.613 0.090 0.000 0.000 0.236 C7 C1 #5 C6 #9 H6 1 1 22 5 0 -171.921 0.010 0.000 0.000 0.236 C7 C4 #7 C3 #6 C8 1 1 1 1 0 -167.473 0.068 0.103 0.681 0.332 C7 C4 #7 C3 #6 H3 1 1 1 5 0 68.842 -0.099 0.639 -0.630 0.264 C7 C4 #7 C5 #8 H5 1 1 22 5 0 172.598 0.009 0.000 0.000 0.236 C9 C8 #12 C3 #6 H3 1 1 1 5 0 -47.146 0.227 0.639 -0.630 0.264 C8 C3 #6 C4 #7 H4 1 1 1 5 0 69.335 -0.104 0.639 -0.630 0.264 H1 C1 #5 C6 #9 H6 5 1 22 5 0 57.349 0.001 0.000 0.000 0.236 H1 C1 #5 C7 #10 H71 5 1 1 5 0 -63.282 -0.898 0.284 -1.386 0.314 H1 C1 #5 C7 #10 H72 5 1 1 5 0 61.106 -0.852 0.284 -1.386 0.314 H3 C3 #6 C4 #7 H4 5 1 1 5 0 -54.350 -0.684 0.284 -1.386 0.314 H3 C3 #6 C8 #12 H81 5 1 1 5 0 72.791 -1.047 0.284 -1.386 0.314 H3 C3 #6 C8 #12 H82 5 1 1 5 0 -169.264 -0.021 0.284 -1.386 0.314 H4 C4 #7 C5 #8 H5 5 1 22 5 0 -64.509 0.003 0.000 0.000 0.236 H4 C4 #7 C7 #10 H71 5 1 1 5 0 70.232 -1.015 0.284 -1.386 0.314 H4 C4 #7 C7 #10 H72 5 1 1 5 0 -53.621 -0.664 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H6 5 22 22 5 0 -0.437 0.236 0.000 0.000 0.236 H91 C9 #11 C8 #12 H81 5 1 1 5 0 57.508 -0.766 0.284 -1.386 0.314 H91 C9 #11 C8 #12 H82 5 1 1 5 0 -58.340 -0.787 0.284 -1.386 0.314 H912 C9 #11 C8 #12 H81 5 1 1 5 0 -61.901 -0.869 0.284 -1.386 0.314 H912 C9 #11 C8 #12 H82 5 1 1 5 0 -177.748 -0.001 0.284 -1.386 0.314 H93 C9 #11 C8 #12 H81 5 1 1 5 0 177.232 -0.001 0.284 -1.386 0.314 H93 C9 #11 C8 #12 H82 5 1 1 5 0 61.384 -0.858 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.2948 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.179 12.751 36.206 -23.455 2.341 -3.914 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.824 -0.133 0.126 -0.259 -20.736 3.807 0.133 O2 #3 O1 #2 4.160 -0.047 0.011 -0.058 15.176 3.590 0.076 C3 #6 O1 #2 3.739 -0.068 0.076 -0.144 -2.047 3.771 0.068 C4 #7 O2 #3 3.525 -0.049 0.175 -0.224 -4.302 3.795 0.069 C4 #7 O3 #4 3.605 -0.061 0.132 -0.193 -4.207 3.795 0.069 C5 #8 S1 #1 3.037 1.725 3.307 -1.582 -4.132 3.990 0.135 C5 #8 O2 #3 3.366 0.018 0.331 -0.313 2.970 3.823 0.068 C5 #8 O3 #4 4.340 -0.046 0.013 -0.059 2.311 3.823 0.068 C6 #9 O2 #3 2.803 1.417 2.434 -1.017 2.667 3.823 0.068 C6 #9 O3 #4 3.858 -0.068 0.061 -0.129 1.947 3.823 0.068 C6 #9 C3 #6 3.050 0.733 1.470 -0.737 -0.397 3.961 0.068 C7 #10 O1 #2 2.637 2.427 3.795 -1.368 0.000 3.771 0.068 C7 #10 O2 #3 3.793 -0.069 0.070 -0.139 0.000 3.795 0.069 C7 #10 O3 #4 3.188 0.150 0.579 -0.429 0.000 3.795 0.069 C9 #11 S1 #1 3.376 0.203 0.972 -0.770 0.000 3.968 0.135 C9 #11 O2 #3 3.409 -0.015 0.263 -0.278 0.000 3.795 0.069 C9 #11 O3 #4 3.864 -0.068 0.055 -0.123 0.000 3.795 0.069 C9 #11 C4 #7 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068 C9 #11 C5 #8 4.513 -0.045 0.012 -0.058 0.000 3.961 0.068 C8 #12 O2 #3 2.988 0.534 1.185 -0.651 0.000 3.795 0.069 C8 #12 O3 #4 3.740 -0.069 0.083 -0.152 0.000 3.795 0.069 C8 #12 C1 #5 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068 C8 #12 C5 #8 3.055 0.717 1.446 -0.729 0.000 3.961 0.068 C8 #12 C6 #9 3.832 -0.065 0.103 -0.168 0.000 3.961 0.068 C8 #12 C7 #10 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068 H1 #13 O1 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035 H1 #13 O2 #3 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034 H1 #13 O3 #4 2.878 0.045 0.237 -0.192 0.000 3.368 0.034 H1 #13 C3 #6 3.640 -0.028 0.024 -0.052 0.000 3.599 0.028 H1 #13 C4 #7 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H1 #13 C5 #8 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H3 #14 O2 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034 H3 #14 O3 #4 2.608 0.344 0.705 -0.362 0.000 3.368 0.034 H3 #14 C1 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H3 #14 C5 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027 H3 #14 C7 #10 2.706 0.422 0.778 -0.356 0.000 3.599 0.028 H3 #14 C9 #11 2.686 0.465 0.838 -0.373 0.000 3.599 0.028 H4 #15 S1 #1 3.645 -0.054 0.054 -0.108 0.000 3.643 0.054 H4 #15 O1 #2 3.090 -0.025 0.089 -0.114 0.000 3.325 0.035 H4 #15 C1 #5 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H4 #15 C6 #9 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027 H4 #15 C8 #12 2.981 0.085 0.276 -0.191 0.000 3.599 0.028 H4 #15 H3 #14 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 H5 #16 S1 #1 3.595 -0.054 0.064 -0.118 9.927 3.643 0.054 H5 #16 O2 #3 3.585 -0.030 0.015 -0.046 -5.938 3.368 0.034 H5 #16 C1 #5 3.336 -0.019 0.073 -0.092 1.473 3.599 0.028 H5 #16 C3 #6 2.904 0.143 0.369 -0.226 0.887 3.599 0.028 H5 #16 C7 #10 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H5 #16 C8 #12 2.864 0.182 0.429 -0.247 0.000 3.599 0.028 H5 #16 H4 #15 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H6 #17 S1 #1 2.927 0.300 0.749 -0.449 9.117 3.643 0.054 H6 #17 O2 #3 2.586 0.390 0.772 -0.382 -8.190 3.368 0.034 H6 #17 C3 #6 3.684 -0.027 0.021 -0.048 0.936 3.599 0.028 H6 #17 C4 #7 3.330 -0.019 0.074 -0.093 0.700 3.599 0.028 H6 #17 C7 #10 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H6 #17 H1 #13 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022 H6 #17 H5 #16 2.638 0.001 0.094 -0.093 0.927 2.970 0.022 H71 #18 S1 #1 2.811 0.569 1.151 -0.582 0.000 3.643 0.054 H71 #18 O3 #4 2.879 0.045 0.236 -0.191 0.000 3.368 0.034 H71 #18 C3 #6 2.629 0.610 1.039 -0.428 0.000 3.599 0.028 H71 #18 C5 #8 3.393 -0.021 0.065 -0.086 0.000 3.633 0.027 H71 #18 C6 #9 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027 H71 #18 H1 #13 2.690 -0.008 0.074 -0.082 0.000 2.970 0.022 H71 #18 H3 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H71 #18 H4 #15 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H72 #19 S1 #1 3.631 -0.054 0.057 -0.111 0.000 3.643 0.054 H72 #19 O1 #2 2.453 0.680 1.186 -0.506 0.000 3.325 0.035 H72 #19 C3 #6 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028 H72 #19 C5 #8 2.734 0.410 0.756 -0.346 0.000 3.633 0.027 H72 #19 C6 #9 2.734 0.410 0.756 -0.346 0.000 3.633 0.027 H72 #19 H1 #13 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H72 #19 H4 #15 2.577 0.016 0.124 -0.109 0.000 2.970 0.022 H91 #20 C3 #6 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H912 #21 S1 #1 3.796 -0.051 0.032 -0.083 0.000 3.643 0.054 H912 #21 C3 #6 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H912 #21 H3 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H93 #22 S1 #1 3.021 0.160 0.526 -0.366 0.000 3.643 0.054 H93 #22 O2 #3 2.841 0.067 0.276 -0.209 0.000 3.368 0.034 H93 #22 O3 #4 3.357 -0.034 0.036 -0.070 0.000 3.368 0.034 H93 #22 C3 #6 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H93 #22 H3 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H81 #23 S1 #1 3.754 -0.052 0.037 -0.089 0.000 3.643 0.054 H81 #23 C4 #7 2.767 0.311 0.620 -0.309 0.000 3.599 0.028 H81 #23 C5 #8 3.283 -0.009 0.097 -0.106 0.000 3.633 0.027 H81 #23 H3 #14 2.573 0.017 0.127 -0.110 0.000 2.970 0.022 H81 #23 H4 #15 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022 H81 #23 H5 #16 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H81 #23 H91 #20 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H81 #23 H912 #21 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H81 #23 H93 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #24 S1 #1 2.956 0.250 0.672 -0.422 0.000 3.643 0.054 H82 #24 O2 #3 2.650 0.270 0.597 -0.327 0.000 3.368 0.034 H82 #24 C4 #7 2.939 0.114 0.324 -0.209 0.000 3.599 0.028 H82 #24 C5 #8 2.817 0.270 0.555 -0.286 0.000 3.633 0.027 H82 #24 C6 #9 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027 H82 #24 H3 #14 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H82 #24 H5 #16 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H82 #24 H91 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H82 #24 H912 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H82 #24 H93 #22 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CUVFOO ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1 N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15 C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7 O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36 H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+ H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397 N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230 C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570 O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450 H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000 O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -43.92628 Bond Stretching 2.05559 Angle Bending 9.84165 Out-of-Plane Bending 0.09005 Stretch-Bend -0.17421 Bond Torsion Rotatable Bonds -5.64385 Ring Bonds 0.00000 Total Torsion -5.64385 Nonbonded vdW Repulsion 37.37138 vdW Attraction -22.48007 Net vdW 14.89131 Electrostatic -64.98681 RMS gradient = 1.67E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 32 41 0 1.248 1.261 -0.013 0.117 9.756 O2 #2 C1 #3 32 41 0 1.275 1.261 0.014 0.143 9.756 C1 #3 C2 #4 41 1 0 1.552 1.510 0.042 0.456 3.830 C2 #4 N1 #5 1 34 0 1.524 1.480 0.044 0.492 3.844 C2 #4 C3 #6 1 1 0 1.523 1.508 0.015 0.071 4.258 C2 #4 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 N1 #5 H2 #15 34 36 0 1.025 1.028 -0.003 0.004 6.163 N1 #5 H3 #16 34 36 0 1.052 1.028 0.024 0.241 6.163 N1 #5 H4 #17 34 36 0 1.018 1.028 -0.010 0.048 6.163 C3 #6 S1 #7 1 15 0 1.834 1.805 0.029 0.161 2.893 C3 #6 H5 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 S1 #7 S2 #8 15 15 0 2.056 2.050 0.006 0.005 2.531 S2 #8 C4 #9 15 1 0 1.837 1.805 0.032 0.196 2.893 C4 #9 C5 #10 1 1 0 1.521 1.508 0.013 0.054 4.258 C4 #9 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 C6 #11 1 3 0 1.502 1.492 0.010 0.028 4.190 C5 #10 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H10 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 O3 #12 3 7 0 1.220 1.222 -0.002 0.005 12.950 C6 #11 O4 #13 3 6 0 1.348 1.355 -0.007 0.021 5.801 O4 #13 H11 #24 6 24 0 0.979 0.981 -0.002 0.001 7.403 TOTAL BOND STRAIN ENERGY = 2.0556 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 132.776 130.600 2.176 0.121 1.181 O1 C1 #3 C2 32 41 1 0 118.194 114.689 3.505 0.318 1.209 O2 C1 #3 C2 32 41 1 0 109.004 114.689 -5.685 0.891 1.209 C1 C2 #4 N1 41 1 34 0 108.755 112.238 -3.483 0.286 1.048 C1 C2 #4 C3 41 1 1 0 113.461 98.422 15.039 1.464 0.330 C1 C2 #4 H1 41 1 5 0 107.060 108.904 -1.844 0.040 0.525 N1 C2 #4 C3 34 1 1 0 111.496 106.493 5.003 0.624 1.179 N1 C2 #4 H1 34 1 5 0 105.340 106.224 -0.884 0.015 0.872 C3 C2 #4 H1 1 1 5 0 110.320 110.549 -0.229 0.001 0.636 C2 N1 #5 H2 1 34 36 0 110.988 111.206 -0.218 0.001 0.576 C2 N1 #5 H3 1 34 36 0 100.266 111.206 -10.940 1.627 0.576 C2 N1 #5 H4 1 34 36 0 115.962 111.206 4.756 0.276 0.576 H2 N1 #5 H3 36 34 36 0 104.191 107.787 -3.596 0.168 0.578 H2 N1 #5 H4 36 34 36 0 114.075 107.787 6.288 0.479 0.578 H3 N1 #5 H4 36 34 36 0 109.769 107.787 1.982 0.049 0.578 C2 C3 #6 S1 1 1 15 0 111.717 107.397 4.320 0.295 0.743 C2 C3 #6 H5 1 1 5 0 110.193 110.549 -0.356 0.002 0.636 C2 C3 #6 H6 1 1 5 0 109.643 110.549 -0.906 0.012 0.636 S1 C3 #6 H5 15 1 5 0 110.647 109.609 1.038 0.014 0.576 S1 C3 #6 H6 15 1 5 0 107.118 109.609 -2.491 0.080 0.576 H5 C3 #6 H6 5 1 5 0 107.377 108.836 -1.459 0.024 0.516 C3 S1 #7 S2 1 15 15 0 102.457 100.316 2.141 0.136 1.377 S1 S2 #8 C4 15 15 1 0 103.893 100.316 3.577 0.377 1.377 S2 C4 #9 C5 15 1 1 0 113.786 107.397 6.389 0.635 0.743 S2 C4 #9 H7 15 1 5 0 108.932 109.609 -0.677 0.006 0.576 S2 C4 #9 H8 15 1 5 0 106.236 109.609 -3.373 0.147 0.576 C5 C4 #9 H7 1 1 5 0 111.308 110.549 0.759 0.008 0.636 C5 C4 #9 H8 1 1 5 0 109.943 110.549 -0.606 0.005 0.636 H7 C4 #9 H8 5 1 5 0 106.247 108.836 -2.589 0.077 0.516 C4 C5 #10 C6 1 1 3 0 109.966 107.517 2.449 0.100 0.777 C4 C5 #10 H9 1 1 5 0 110.927 110.549 0.378 0.002 0.636 C4 C5 #10 H10 1 1 5 0 110.916 110.549 0.367 0.002 0.636 C6 C5 #10 H9 3 1 5 0 107.713 108.385 -0.672 0.006 0.650 C6 C5 #10 H10 3 1 5 0 107.943 108.385 -0.442 0.003 0.650 H9 C5 #10 H10 5 1 5 0 109.272 108.836 0.436 0.002 0.516 C5 C6 #11 O3 1 3 7 0 127.330 124.410 2.920 0.172 0.938 C5 C6 #11 O4 1 3 6 0 112.051 109.716 2.335 0.123 1.043 O3 C6 #11 O4 7 3 6 0 120.555 124.425 -3.870 0.390 1.155 C6 O4 #13 H11 3 6 24 0 103.933 111.948 -8.015 0.867 0.583 TOTAL ANGLE STRAIN ENERGY = 9.8416 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 132.776 2.176 -0.013 -0.045 0.652 O2 C1 #3 O1 32 41 32 0 132.776 2.176 0.014 0.052 0.652 O1 C1 #3 C2 32 41 1 0 118.194 3.505 -0.013 -0.106 0.943 C2 C1 #3 O1 1 41 32 0 118.194 3.505 0.042 0.188 0.503 O2 C1 #3 C2 32 41 1 0 109.004 -5.685 0.014 -0.195 0.943 C2 C1 #3 O2 1 41 32 0 109.004 -5.685 0.042 -0.305 0.503 C1 C2 #4 N1 41 1 34 0 108.755 -3.483 0.042 -0.111 0.300 N1 C2 #4 C1 34 1 41 0 108.755 -3.483 0.044 -0.116 0.300 C1 C2 #4 C3 41 1 1 0 113.461 15.039 0.042 0.082 0.051 C3 C2 #4 C1 1 1 41 0 113.461 15.039 0.015 0.071 0.122 C1 C2 #4 H1 41 1 5 0 107.060 -1.844 0.042 -0.023 0.118 H1 C2 #4 C1 5 1 41 0 107.060 -1.844 0.003 -0.001 0.093 N1 C2 #4 C3 34 1 1 0 111.496 5.003 0.044 0.241 0.436 C3 C2 #4 N1 1 1 34 0 111.496 5.003 0.015 0.046 0.236 N1 C2 #4 H1 34 1 5 0 105.340 -0.884 0.044 -0.033 0.342 H1 C2 #4 N1 5 1 34 0 105.340 -0.884 0.003 0.000 -0.003 C3 C2 #4 H1 1 1 5 0 110.320 -0.229 0.015 -0.002 0.227 H1 C2 #4 C3 5 1 1 0 110.320 -0.229 0.003 0.000 0.070 C2 N1 #5 H2 1 34 36 0 110.988 -0.218 0.044 -0.004 0.160 H2 N1 #5 C2 36 34 1 0 110.988 -0.218 -0.003 0.000 -0.009 C2 N1 #5 H3 1 34 36 0 100.266 -10.940 0.044 -0.194 0.160 H3 N1 #5 C2 36 34 1 0 100.266 -10.940 0.024 0.006 -0.009 C2 N1 #5 H4 1 34 36 0 115.962 4.756 0.044 0.084 0.160 H4 N1 #5 C2 36 34 1 0 115.962 4.756 -0.010 0.001 -0.009 H2 N1 #5 H3 36 34 36 0 104.191 -3.596 -0.003 0.002 0.087 H3 N1 #5 H2 36 34 36 0 104.191 -3.596 0.024 -0.019 0.087 H2 N1 #5 H4 36 34 36 0 114.075 6.288 -0.003 -0.004 0.087 H4 N1 #5 H2 36 34 36 0 114.075 6.288 -0.010 -0.014 0.087 H3 N1 #5 H4 36 34 36 0 109.769 1.982 0.024 0.010 0.087 H4 N1 #5 H3 36 34 36 0 109.769 1.982 -0.010 -0.004 0.087 C2 C3 #6 S1 1 1 15 0 111.717 4.320 0.015 0.023 0.139 S1 C3 #6 C2 15 1 1 0 111.717 4.320 0.029 0.067 0.217 C2 C3 #6 H5 1 1 5 0 110.193 -0.356 0.015 -0.003 0.227 H5 C3 #6 C2 5 1 1 0 110.193 -0.356 0.001 0.000 0.070 C2 C3 #6 H6 1 1 5 0 109.643 -0.906 0.015 -0.008 0.227 H6 C3 #6 C2 5 1 1 0 109.643 -0.906 0.002 0.000 0.070 S1 C3 #6 H5 15 1 5 0 110.647 1.038 0.029 0.019 0.255 H5 C3 #6 S1 5 1 15 0 110.647 1.038 0.001 0.000 0.018 S1 C3 #6 H6 15 1 5 0 107.118 -2.491 0.029 -0.046 0.255 H6 C3 #6 S1 5 1 15 0 107.118 -2.491 0.002 0.000 0.018 H5 C3 #6 H6 5 1 5 0 107.377 -1.459 0.001 -0.001 0.115 H6 C3 #6 H5 5 1 5 0 107.377 -1.459 0.002 -0.001 0.115 C3 S1 #7 S2 1 15 15 0 102.457 2.141 0.029 0.002 0.012 S2 S1 #7 C3 15 15 1 0 102.457 2.141 0.006 0.007 0.238 S1 S2 #8 C4 15 15 1 0 103.893 3.577 0.006 0.012 0.238 C4 S2 #8 S1 1 15 15 0 103.893 3.577 0.032 0.003 0.012 S2 C4 #9 C5 15 1 1 0 113.786 6.389 0.032 0.110 0.217 C5 C4 #9 S2 1 1 15 0 113.786 6.389 0.013 0.030 0.139 S2 C4 #9 H7 15 1 5 0 108.932 -0.677 0.032 -0.014 0.255 H7 C4 #9 S2 5 1 15 0 108.932 -0.677 0.002 0.000 0.018 S2 C4 #9 H8 15 1 5 0 106.236 -3.373 0.032 -0.068 0.255 H8 C4 #9 S2 5 1 15 0 106.236 -3.373 0.003 0.000 0.018 C5 C4 #9 H7 1 1 5 0 111.308 0.759 0.013 0.006 0.227 H7 C4 #9 C5 5 1 1 0 111.308 0.759 0.002 0.000 0.070 C5 C4 #9 H8 1 1 5 0 109.943 -0.606 0.013 -0.005 0.227 H8 C4 #9 C5 5 1 1 0 109.943 -0.606 0.003 0.000 0.070 H7 C4 #9 H8 5 1 5 0 106.247 -2.589 0.002 -0.001 0.115 H8 C4 #9 H7 5 1 5 0 106.247 -2.589 0.003 -0.002 0.115 C4 C5 #10 C6 1 1 3 0 109.966 2.449 0.013 0.017 0.211 C6 C5 #10 C4 3 1 1 0 109.966 2.449 0.010 0.006 0.092 C4 C5 #10 H9 1 1 5 0 110.927 0.378 0.013 0.003 0.227 H9 C5 #10 C4 5 1 1 0 110.927 0.378 0.001 0.000 0.070 C4 C5 #10 H10 1 1 5 0 110.916 0.367 0.013 0.003 0.227 H10 C5 #10 C4 5 1 1 0 110.916 0.367 0.002 0.000 0.070 C6 C5 #10 H9 3 1 5 0 107.713 -0.672 0.010 -0.003 0.157 H9 C5 #10 C6 5 1 3 0 107.713 -0.672 0.001 0.000 0.115 C6 C5 #10 H10 3 1 5 0 107.943 -0.442 0.010 -0.002 0.157 H10 C5 #10 C6 5 1 3 0 107.943 -0.442 0.002 0.000 0.115 H9 C5 #10 H10 5 1 5 0 109.272 0.436 0.001 0.000 0.115 H10 C5 #10 H9 5 1 5 0 109.272 0.436 0.002 0.000 0.115 C5 C6 #11 O3 1 3 7 0 127.330 2.920 0.010 0.011 0.154 O3 C6 #11 C5 7 3 1 0 127.330 2.920 -0.002 -0.014 0.856 C5 C6 #11 O4 1 3 6 0 112.051 2.335 0.010 0.019 0.338 O4 C6 #11 C5 6 3 1 0 112.051 2.335 -0.007 -0.030 0.732 O3 C6 #11 O4 7 3 6 0 120.555 -3.870 -0.002 0.013 0.578 O4 C6 #11 O3 6 3 7 0 120.555 -3.870 -0.007 0.034 0.494 C6 O4 #13 H11 3 6 24 0 103.933 -8.015 -0.007 0.030 0.215 H11 O4 #13 C6 24 6 3 0 103.933 -8.015 -0.002 0.002 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1742 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #4 32 41 32 1 -1.852 0.013 0.178 O1 C1 C2 O2 #2 32 41 1 32 1.542 0.009 0.178 O2 C1 C2 O1 #1 32 41 1 32 -1.437 0.008 0.178 C5 C6 O3 O4 #13 1 3 7 6 -2.723 0.023 0.141 C5 C6 O4 O3 #12 1 3 6 7 2.336 0.017 0.141 O3 C6 O4 C5 #10 7 3 6 1 -2.514 0.020 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0900 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C2 #4 N1 32 41 1 34 0 -162.556 0.054 0.000 0.600 0.000 O1 C1 #3 C2 #4 C3 32 41 1 1 0 -37.860 0.476 0.000 1.263 0.000 O1 C1 #3 C2 #4 H1 32 41 1 5 0 84.089 -0.037 0.000 0.000 -0.106 O2 C1 #3 C2 #4 N1 32 41 1 34 0 15.813 0.045 0.000 0.600 0.000 O2 C1 #3 C2 #4 C3 32 41 1 1 0 140.509 0.511 0.000 1.263 0.000 O2 C1 #3 C2 #4 H1 32 41 1 5 0 -97.542 -0.073 0.000 0.000 -0.106 C1 C2 #4 N1 #5 H2 41 1 34 36 0 89.652 0.123 0.000 0.000 0.250 C1 C2 #4 N1 #5 H3 41 1 34 36 0 -20.002 0.187 0.000 0.000 0.250 C1 C2 #4 N1 #5 H4 41 1 34 36 0 -138.069 0.198 0.000 0.000 0.250 C1 C2 #4 C3 #6 S1 41 1 1 15 0 -70.565 0.022 0.000 0.000 0.300 C1 C2 #4 C3 #6 H5 41 1 1 5 0 52.864 -0.005 0.000 0.000 -0.141 C1 C2 #4 C3 #6 H6 41 1 1 5 0 170.844 -0.008 0.000 0.000 -0.141 C2 C3 #6 S1 #7 S2 1 1 15 15 0 144.271 0.279 -1.438 0.263 0.501 N1 C2 #4 C3 #6 S1 34 1 1 15 0 52.639 0.011 0.000 0.000 0.300 N1 C2 #4 C3 #6 H5 34 1 1 5 0 176.068 0.001 0.692 -0.530 0.278 N1 C2 #4 C3 #6 H6 34 1 1 5 0 -65.953 0.052 0.692 -0.530 0.278 C3 C2 #4 N1 #5 H2 1 1 34 36 0 -36.194 0.064 0.000 0.000 0.187 C3 C2 #4 N1 #5 H3 1 1 34 36 0 -145.847 0.114 0.000 0.000 0.187 C3 C2 #4 N1 #5 H4 1 1 34 36 0 96.086 0.123 0.000 0.000 0.187 C3 S1 #7 S2 #8 C4 1 15 15 1 0 -74.961 -8.680 -1.663 -8.408 1.433 S1 C3 #6 C2 #4 H1 15 1 1 5 0 169.320 0.016 1.142 -0.644 0.367 S1 S2 #8 C4 #9 C5 15 15 1 1 0 -58.158 -0.907 -1.438 0.263 0.501 S1 S2 #8 C4 #9 H7 15 15 1 5 0 66.662 0.827 1.555 -0.323 0.456 S1 S2 #8 C4 #9 H8 15 15 1 5 0 -179.262 0.000 1.555 -0.323 0.456 S2 S1 #7 C3 #6 H5 15 15 1 5 0 21.100 1.791 1.555 -0.323 0.456 S2 S1 #7 C3 #6 H6 15 15 1 5 0 -95.644 0.676 1.555 -0.323 0.456 S2 C4 #9 C5 #10 C6 15 1 1 3 0 -176.109 0.003 0.000 0.000 0.300 S2 C4 #9 C5 #10 H9 15 1 1 5 0 64.846 0.292 1.142 -0.644 0.367 S2 C4 #9 C5 #10 H10 15 1 1 5 0 -56.785 0.436 1.142 -0.644 0.367 C4 C5 #10 C6 #11 O3 1 1 3 7 0 15.775 1.092 0.825 0.139 0.325 C4 C5 #10 C6 #11 O4 1 1 3 6 0 -167.163 0.004 -0.117 -0.333 0.202 C5 C6 #11 O4 #13 H11 1 3 6 24 0 175.624 0.021 -1.166 5.078 -0.545 C6 C5 #10 C4 #9 H7 3 1 1 5 0 60.353 -0.148 -0.256 0.058 0.000 C6 C5 #10 C4 #9 H8 3 1 1 5 0 -57.099 -0.157 -0.256 0.058 0.000 O3 C6 #11 C5 #10 H9 7 3 1 5 0 136.770 -0.318 0.659 -1.407 0.308 O3 C6 #11 C5 #10 H10 7 3 1 5 0 -105.350 -0.801 0.659 -1.407 0.308 O3 C6 #11 O4 #13 H11 7 3 6 24 0 -7.088 1.693 1.662 6.152 -0.058 O4 C6 #11 C5 #10 H9 6 3 1 5 0 -46.168 -0.283 0.000 -0.624 0.330 O4 C6 #11 C5 #10 H10 6 3 1 5 0 71.712 -0.532 0.000 -0.624 0.330 H1 C2 #4 N1 #5 H2 5 1 34 36 0 -155.866 0.090 0.000 0.000 0.259 H1 C2 #4 N1 #5 H3 5 1 34 36 0 94.480 0.160 0.000 0.000 0.259 H1 C2 #4 N1 #5 H4 5 1 34 36 0 -23.587 0.172 0.000 0.000 0.259 H1 C2 #4 C3 #6 H5 5 1 1 5 0 -67.251 -0.971 0.284 -1.386 0.314 H1 C2 #4 C3 #6 H6 5 1 1 5 0 50.728 -0.581 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H9 5 1 1 5 0 -58.692 -0.796 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H10 5 1 1 5 0 179.677 0.000 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H9 5 1 1 5 0 -176.144 -0.003 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H10 5 1 1 5 0 62.225 -0.876 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -5.6439 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -55.739 14.891 37.371 -22.480 -64.987 -5.644 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 O1 #1 3.640 -0.069 0.111 -0.180 51.813 3.767 0.072 N1 #5 O2 #2 2.496 4.463 6.510 -2.047 75.106 3.767 0.072 C3 #6 O1 #1 2.879 0.920 1.746 -0.826 -17.599 3.795 0.069 C3 #6 O2 #2 3.555 -0.054 0.157 -0.212 -14.302 3.795 0.069 S1 #7 O1 #1 3.653 -0.021 0.468 -0.489 18.562 4.075 0.120 S1 #7 O2 #2 4.024 -0.120 0.141 -0.261 16.871 4.075 0.120 S1 #7 C1 #3 3.357 0.775 1.881 -1.105 -15.234 4.198 0.129 S1 #7 N1 #5 3.099 2.232 3.989 -1.757 15.519 4.162 0.130 S2 #8 O1 #1 4.349 -0.105 0.052 -0.157 15.626 4.075 0.120 S2 #8 C1 #3 4.619 -0.101 0.037 -0.138 -14.820 4.198 0.129 S2 #8 C2 #4 4.326 -0.122 0.082 -0.205 -5.197 4.180 0.128 S2 #8 N1 #5 5.041 -0.063 0.010 -0.074 12.798 4.162 0.130 C4 #9 O1 #1 3.537 -0.051 0.167 -0.219 -19.164 3.795 0.069 C4 #9 C1 #3 4.230 -0.059 0.029 -0.088 16.169 3.961 0.068 C4 #9 C2 #4 4.535 -0.043 0.011 -0.054 6.614 3.938 0.068 C4 #9 C3 #6 3.618 -0.040 0.196 -0.235 3.592 3.938 0.068 C5 #10 O1 #1 3.564 -0.056 0.152 -0.208 -5.044 3.795 0.069 C5 #10 C1 #3 4.147 -0.063 0.038 -0.100 4.373 3.961 0.068 C5 #10 C3 #6 4.273 -0.056 0.023 -0.079 1.078 3.938 0.068 C5 #10 S1 #7 3.414 0.521 1.475 -0.955 -1.009 4.180 0.128 C6 #11 O1 #1 3.845 -0.068 0.063 -0.131 -50.563 3.823 0.068 C6 #11 S1 #7 4.793 -0.085 0.023 -0.108 -10.393 4.198 0.129 C6 #11 S2 #8 4.153 -0.129 0.148 -0.278 -8.980 4.198 0.129 O3 #12 S2 #8 4.634 -0.073 0.019 -0.091 9.294 4.040 0.113 O3 #12 C4 #9 2.818 1.000 1.843 -0.843 -11.386 3.747 0.067 O4 #13 C4 #9 3.671 -0.066 0.095 -0.162 -10.006 3.771 0.068 H1 #14 O1 #1 2.853 0.059 0.262 -0.203 0.000 3.368 0.034 H1 #14 O2 #2 2.850 0.061 0.265 -0.204 0.000 3.368 0.034 H1 #14 S1 #7 3.751 -0.040 0.080 -0.121 0.000 3.929 0.044 H2 #15 C1 #3 2.962 -0.007 0.125 -0.132 33.712 3.299 0.033 H2 #15 C3 #6 2.595 0.231 0.531 -0.300 9.745 3.276 0.033 H2 #15 S1 #7 2.525 -0.010 0.105 -0.115 -13.346 2.793 0.030 H2 #15 H1 #14 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021 H3 #16 O2 #2 1.775 0.551 0.888 -0.337 -73.712 2.494 0.019 H3 #16 C1 #3 2.293 1.247 1.931 -0.685 43.330 3.299 0.033 H3 #16 C3 #6 3.265 -0.033 0.034 -0.068 7.776 3.276 0.033 H3 #16 H1 #14 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021 H4 #17 C1 #3 3.331 -0.033 0.029 -0.061 30.034 3.299 0.033 H4 #17 C3 #6 3.084 -0.027 0.071 -0.098 8.225 3.276 0.033 H4 #17 H1 #14 2.299 0.072 0.222 -0.149 0.000 2.792 0.021 H5 #18 O1 #1 2.590 0.379 0.757 -0.378 0.000 3.368 0.034 H5 #18 C1 #3 2.768 0.345 0.665 -0.319 0.000 3.633 0.027 H5 #18 N1 #5 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030 H5 #18 S2 #8 2.887 0.901 1.555 -0.654 0.000 3.929 0.044 H5 #18 C4 #9 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H5 #18 H1 #14 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H6 #19 C1 #3 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027 H6 #19 N1 #5 2.808 0.226 0.505 -0.278 0.000 3.563 0.030 H6 #19 S2 #8 3.506 -0.004 0.183 -0.187 0.000 3.929 0.044 H6 #19 H1 #14 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H6 #19 H2 #15 2.896 -0.020 0.013 -0.033 0.000 2.792 0.021 H7 #20 O1 #1 2.790 0.104 0.338 -0.234 0.000 3.368 0.034 H7 #20 C1 #3 3.659 -0.027 0.025 -0.052 0.000 3.633 0.027 H7 #20 C3 #6 3.219 -0.004 0.113 -0.116 0.000 3.599 0.028 H7 #20 S1 #7 3.260 0.130 0.429 -0.299 0.000 3.929 0.044 H7 #20 C6 #11 2.743 0.392 0.730 -0.339 0.000 3.633 0.027 H7 #20 O3 #12 2.877 0.013 0.183 -0.170 0.000 3.280 0.036 H7 #20 H5 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H8 #21 S1 #7 4.030 -0.043 0.032 -0.075 0.000 3.929 0.044 H8 #21 C6 #11 2.697 0.489 0.866 -0.378 0.000 3.633 0.027 H8 #21 O3 #12 2.650 0.180 0.469 -0.289 0.000 3.280 0.036 H9 #22 O1 #1 2.957 0.012 0.173 -0.161 0.000 3.368 0.034 H9 #22 C1 #3 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027 H9 #22 C3 #6 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H9 #22 S1 #7 2.944 0.703 1.280 -0.577 0.000 3.929 0.044 H9 #22 S2 #8 3.074 0.381 0.818 -0.437 0.000 3.929 0.044 H9 #22 O3 #12 3.182 -0.035 0.053 -0.088 0.000 3.280 0.036 H9 #22 O4 #13 2.515 0.492 0.923 -0.431 0.000 3.325 0.035 H9 #22 H7 #20 2.518 0.036 0.163 -0.126 0.000 2.970 0.022 H9 #22 H8 #21 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #23 S1 #7 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044 H10 #23 S2 #8 3.005 0.533 1.039 -0.506 0.000 3.929 0.044 H10 #23 O3 #12 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036 H10 #23 O4 #13 2.707 0.152 0.420 -0.268 0.000 3.325 0.035 H10 #23 H7 #20 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #23 H8 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022 H11 #24 C5 #10 3.177 -0.032 0.049 -0.081 2.354 3.276 0.033 H11 #24 O3 #12 2.210 -0.007 0.067 -0.073 -31.413 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CUVGAB RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6 O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24 H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680 O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000 C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500 H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.85250 Bond Stretching 1.57979 Angle Bending 12.49731 Out-of-Plane Bending 0.00000 Stretch-Bend -0.48799 Bond Torsion Rotatable Bonds -3.47291 Ring Bonds 6.18960 Total Torsion 2.71668 Nonbonded vdW Repulsion 25.19179 vdW Attraction -18.88333 Net vdW 6.30847 Electrostatic 56.23825 RMS gradient = 1.98E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.617 1.630 -0.013 0.061 5.243 P1 #1 O2 #3 25 32 0 1.496 1.510 -0.014 0.120 8.296 P1 #1 C1 #6 25 1 0 1.817 1.810 0.007 0.010 2.980 P1 #1 C4 #9 25 1 0 1.817 1.810 0.007 0.011 2.980 O1 #2 H1 #12 6 24 0 0.980 0.981 -0.001 0.000 7.403 O3 #4 C1 #6 6 1 0 1.440 1.418 0.022 0.169 5.047 O3 #4 H3 #13 6 21 0 0.982 0.972 0.010 0.054 7.794 O4 #5 C4 #9 6 1 0 1.437 1.418 0.019 0.132 5.047 O4 #5 H4 #14 6 21 0 0.980 0.972 0.008 0.039 7.794 C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.310 4.258 C1 #6 C5 #10 1 1 0 1.515 1.508 0.007 0.015 4.258 C2 #7 C3 #8 1 1 0 1.542 1.508 0.034 0.334 4.258 C2 #7 H21 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #7 H22 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #8 C4 #9 1 1 0 1.540 1.508 0.032 0.289 4.258 C3 #8 H31 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #8 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 C6 #11 1 1 0 1.516 1.508 0.008 0.018 4.258 C5 #10 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #10 H52 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H53 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #11 H61 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.5798 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 112.829 109.688 3.141 0.317 1.501 O1 P1 #1 C1 6 25 1 0 104.079 98.288 5.791 0.984 1.394 O1 P1 #1 C4 6 25 1 0 107.454 98.288 9.166 2.403 1.394 O2 P1 #1 C1 32 25 1 0 119.297 107.891 11.406 3.113 1.186 O2 P1 #1 C4 32 25 1 0 114.647 107.891 6.756 1.131 1.186 C1 P1 #1 C4 1 25 1 0 96.757 99.158 -2.401 0.138 1.072 P1 O1 #2 H1 25 6 24 0 113.154 118.533 -5.379 0.399 0.607 C1 O3 #4 H3 1 6 21 0 106.607 106.503 0.104 0.000 0.793 C4 O4 #5 H4 1 6 21 0 107.334 106.503 0.831 0.012 0.793 P1 C1 #6 O3 25 1 6 0 107.453 103.598 3.855 0.371 1.171 P1 C1 #6 C2 25 1 1 0 104.724 112.356 -7.632 1.080 0.803 P1 C1 #6 C5 25 1 1 0 114.756 112.356 2.400 0.100 0.803 O3 C1 #6 C2 6 1 1 0 108.361 108.133 0.228 0.001 0.992 O3 C1 #6 C5 6 1 1 0 108.452 108.133 0.319 0.002 0.992 C2 C1 #6 C5 1 1 1 0 112.802 109.608 3.194 0.186 0.851 C1 C2 #7 C3 1 1 1 0 106.733 109.608 -2.875 0.157 0.851 C1 C2 #7 H21 1 1 5 0 111.763 110.549 1.214 0.020 0.636 C1 C2 #7 H22 1 1 5 0 110.486 110.549 -0.063 0.000 0.636 C3 C2 #7 H21 1 1 5 0 110.187 110.549 -0.362 0.002 0.636 C3 C2 #7 H22 1 1 5 0 109.087 110.549 -1.462 0.030 0.636 H21 C2 #7 H22 5 1 5 0 108.552 108.836 -0.284 0.001 0.516 C2 C3 #8 C4 1 1 1 0 106.585 109.608 -3.023 0.174 0.851 C2 C3 #8 H31 1 1 5 0 109.145 110.549 -1.404 0.028 0.636 C2 C3 #8 H32 1 1 5 0 110.167 110.549 -0.382 0.002 0.636 C4 C3 #8 H31 1 1 5 0 110.518 110.549 -0.031 0.000 0.636 C4 C3 #8 H32 1 1 5 0 111.763 110.549 1.214 0.020 0.636 H31 C3 #8 H32 5 1 5 0 108.630 108.836 -0.206 0.000 0.516 P1 C4 #9 O4 25 1 6 0 106.717 103.598 3.119 0.244 1.171 P1 C4 #9 C3 25 1 1 0 104.689 112.356 -7.667 1.090 0.803 P1 C4 #9 C6 25 1 1 0 115.409 112.356 3.053 0.161 0.803 O4 C4 #9 C3 6 1 1 0 108.690 108.133 0.557 0.007 0.992 O4 C4 #9 C6 6 1 1 0 108.125 108.133 -0.008 0.000 0.992 C3 C4 #9 C6 1 1 1 0 112.885 109.608 3.277 0.196 0.851 C1 C5 #10 H51 1 1 5 0 110.323 110.549 -0.226 0.001 0.636 C1 C5 #10 H52 1 1 5 0 111.355 110.549 0.806 0.009 0.636 C1 C5 #10 H53 1 1 5 0 111.153 110.549 0.604 0.005 0.636 H51 C5 #10 H52 5 1 5 0 107.868 108.836 -0.968 0.011 0.516 H51 C5 #10 H53 5 1 5 0 107.058 108.836 -1.778 0.036 0.516 H52 C5 #10 H53 5 1 5 0 108.931 108.836 0.095 0.000 0.516 C4 C6 #11 H61 1 1 5 0 111.091 110.549 0.542 0.004 0.636 C4 C6 #11 H62 1 1 5 0 110.328 110.549 -0.221 0.001 0.636 C4 C6 #11 H63 1 1 5 0 111.552 110.549 1.003 0.014 0.636 H61 C6 #11 H62 5 1 5 0 107.061 108.836 -1.775 0.036 0.516 H61 C6 #11 H63 5 1 5 0 108.765 108.836 -0.071 0.000 0.516 H62 C6 #11 H63 5 1 5 0 107.884 108.836 -0.952 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 12.4973 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 112.829 3.141 -0.013 -0.030 0.300 O2 P1 #1 O1 32 25 6 0 112.829 3.141 -0.014 -0.033 0.300 O1 P1 #1 C1 6 25 1 0 104.079 5.791 -0.013 -0.055 0.300 C1 P1 #1 O1 1 25 6 0 104.079 5.791 0.007 0.030 0.300 O1 P1 #1 C4 6 25 1 0 107.454 9.166 -0.013 -0.087 0.300 C4 P1 #1 O1 1 25 6 0 107.454 9.166 0.007 0.050 0.300 O2 P1 #1 C1 32 25 1 0 119.297 11.406 -0.014 -0.120 0.300 C1 P1 #1 O2 1 25 32 0 119.297 11.406 0.007 0.058 0.300 O2 P1 #1 C4 32 25 1 0 114.647 6.756 -0.014 -0.071 0.300 C4 P1 #1 O2 1 25 32 0 114.647 6.756 0.007 0.037 0.300 C1 P1 #1 C4 1 25 1 0 96.757 -2.401 0.007 -0.012 0.300 C4 P1 #1 C1 1 25 1 0 96.757 -2.401 0.007 -0.013 0.300 P1 O1 #2 H1 25 6 24 0 113.154 -5.379 -0.013 0.060 0.350 H1 O1 #2 P1 24 6 25 0 113.154 -5.379 -0.001 0.001 0.050 C1 O3 #4 H3 1 6 21 0 106.607 0.104 0.022 0.001 0.256 H3 O3 #4 C1 21 6 1 0 106.607 0.104 0.010 0.000 0.143 C4 O4 #5 H4 1 6 21 0 107.334 0.831 0.019 0.010 0.256 H4 O4 #5 C4 21 6 1 0 107.334 0.831 0.008 0.002 0.143 P1 C1 #6 O3 25 1 6 0 107.453 3.855 0.007 0.033 0.500 O3 C1 #6 P1 6 1 25 0 107.453 3.855 0.022 0.064 0.300 P1 C1 #6 C2 25 1 1 0 104.724 -7.632 0.007 -0.065 0.500 C2 C1 #6 P1 1 1 25 0 104.724 -7.632 0.033 -0.189 0.300 P1 C1 #6 C5 25 1 1 0 114.756 2.400 0.007 0.020 0.500 C5 C1 #6 P1 1 1 25 0 114.756 2.400 0.007 0.013 0.300 O3 C1 #6 C2 6 1 1 0 108.361 0.228 0.022 0.005 0.417 C2 C1 #6 O3 1 1 6 0 108.361 0.228 0.033 0.003 0.173 O3 C1 #6 C5 6 1 1 0 108.452 0.319 0.022 0.007 0.417 C5 C1 #6 O3 1 1 6 0 108.452 0.319 0.007 0.001 0.173 C2 C1 #6 C5 1 1 1 0 112.802 3.194 0.033 0.054 0.206 C5 C1 #6 C2 1 1 1 0 112.802 3.194 0.007 0.012 0.206 C1 C2 #7 C3 1 1 1 0 106.733 -2.875 0.033 -0.049 0.206 C3 C2 #7 C1 1 1 1 0 106.733 -2.875 0.034 -0.051 0.206 C1 C2 #7 H21 1 1 5 0 111.763 1.214 0.033 0.023 0.227 H21 C2 #7 C1 5 1 1 0 111.763 1.214 0.002 0.000 0.070 C1 C2 #7 H22 1 1 5 0 110.486 -0.063 0.033 -0.001 0.227 H22 C2 #7 C1 5 1 1 0 110.486 -0.063 0.003 0.000 0.070 C3 C2 #7 H21 1 1 5 0 110.187 -0.362 0.034 -0.007 0.227 H21 C2 #7 C3 5 1 1 0 110.187 -0.362 0.002 0.000 0.070 C3 C2 #7 H22 1 1 5 0 109.087 -1.462 0.034 -0.028 0.227 H22 C2 #7 C3 5 1 1 0 109.087 -1.462 0.003 -0.001 0.070 H21 C2 #7 H22 5 1 5 0 108.552 -0.284 0.002 0.000 0.115 H22 C2 #7 H21 5 1 5 0 108.552 -0.284 0.003 0.000 0.115 C2 C3 #8 C4 1 1 1 0 106.585 -3.023 0.034 -0.053 0.206 C4 C3 #8 C2 1 1 1 0 106.585 -3.023 0.032 -0.050 0.206 C2 C3 #8 H31 1 1 5 0 109.145 -1.404 0.034 -0.027 0.227 H31 C3 #8 C2 5 1 1 0 109.145 -1.404 0.003 -0.001 0.070 C2 C3 #8 H32 1 1 5 0 110.167 -0.382 0.034 -0.007 0.227 H32 C3 #8 C2 5 1 1 0 110.167 -0.382 0.002 0.000 0.070 C4 C3 #8 H31 1 1 5 0 110.518 -0.031 0.032 -0.001 0.227 H31 C3 #8 C4 5 1 1 0 110.518 -0.031 0.003 0.000 0.070 C4 C3 #8 H32 1 1 5 0 111.763 1.214 0.032 0.022 0.227 H32 C3 #8 C4 5 1 1 0 111.763 1.214 0.002 0.000 0.070 H31 C3 #8 H32 5 1 5 0 108.630 -0.206 0.003 0.000 0.115 H32 C3 #8 H31 5 1 5 0 108.630 -0.206 0.002 0.000 0.115 P1 C4 #9 O4 25 1 6 0 106.717 3.119 0.007 0.028 0.500 O4 C4 #9 P1 6 1 25 0 106.717 3.119 0.019 0.046 0.300 P1 C4 #9 C3 25 1 1 0 104.689 -7.667 0.007 -0.070 0.500 C3 C4 #9 P1 1 1 25 0 104.689 -7.667 0.032 -0.183 0.300 P1 C4 #9 C6 25 1 1 0 115.409 3.053 0.007 0.028 0.500 C6 C4 #9 P1 1 1 25 0 115.409 3.053 0.008 0.018 0.300 O4 C4 #9 C3 6 1 1 0 108.690 0.557 0.019 0.011 0.417 C3 C4 #9 O4 1 1 6 0 108.690 0.557 0.032 0.008 0.173 O4 C4 #9 C6 6 1 1 0 108.125 -0.008 0.019 0.000 0.417 C6 C4 #9 O4 1 1 6 0 108.125 -0.008 0.008 0.000 0.173 C3 C4 #9 C6 1 1 1 0 112.885 3.277 0.032 0.054 0.206 C6 C4 #9 C3 1 1 1 0 112.885 3.277 0.008 0.013 0.206 C1 C5 #10 H51 1 1 5 0 110.323 -0.226 0.007 -0.001 0.227 H51 C5 #10 C1 5 1 1 0 110.323 -0.226 0.002 0.000 0.070 C1 C5 #10 H52 1 1 5 0 111.355 0.806 0.007 0.003 0.227 H52 C5 #10 C1 5 1 1 0 111.355 0.806 0.001 0.000 0.070 C1 C5 #10 H53 1 1 5 0 111.153 0.604 0.007 0.002 0.227 H53 C5 #10 C1 5 1 1 0 111.153 0.604 0.002 0.000 0.070 H51 C5 #10 H52 5 1 5 0 107.868 -0.968 0.002 -0.001 0.115 H52 C5 #10 H51 5 1 5 0 107.868 -0.968 0.001 0.000 0.115 H51 C5 #10 H53 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115 H53 C5 #10 H51 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115 H52 C5 #10 H53 5 1 5 0 108.931 0.095 0.001 0.000 0.115 H53 C5 #10 H52 5 1 5 0 108.931 0.095 0.002 0.000 0.115 C4 C6 #11 H61 1 1 5 0 111.091 0.542 0.008 0.002 0.227 H61 C6 #11 C4 5 1 1 0 111.091 0.542 0.002 0.000 0.070 C4 C6 #11 H62 1 1 5 0 110.328 -0.221 0.008 -0.001 0.227 H62 C6 #11 C4 5 1 1 0 110.328 -0.221 0.002 0.000 0.070 C4 C6 #11 H63 1 1 5 0 111.552 1.003 0.008 0.004 0.227 H63 C6 #11 C4 5 1 1 0 111.552 1.003 0.001 0.000 0.070 H61 C6 #11 H62 5 1 5 0 107.061 -1.775 0.002 -0.001 0.115 H62 C6 #11 H61 5 1 5 0 107.061 -1.775 0.002 -0.001 0.115 H61 C6 #11 H63 5 1 5 0 108.765 -0.071 0.002 0.000 0.115 H63 C6 #11 H61 5 1 5 0 108.765 -0.071 0.001 0.000 0.115 H62 C6 #11 H63 5 1 5 0 107.884 -0.952 0.002 -0.001 0.115 H63 C6 #11 H62 5 1 5 0 107.884 -0.952 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4880 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #6 O3 #4 H3 25 1 6 21 0 20.680 0.147 0.000 0.000 0.200 P1 C1 #6 C2 #7 C3 25 1 1 1 5 36.678 0.388 0.200 -0.800 1.500 P1 C1 #6 C2 #7 H21 25 1 1 5 0 157.211 0.093 0.000 0.000 0.295 P1 C1 #6 C2 #7 H22 25 1 1 5 0 -81.801 0.086 0.000 0.000 0.295 P1 C1 #6 C5 #10 H51 25 1 1 5 0 -60.583 0.000 0.000 0.000 0.295 P1 C1 #6 C5 #10 H52 25 1 1 5 0 59.161 0.000 0.000 0.000 0.295 P1 C1 #6 C5 #10 H53 25 1 1 5 0 -179.184 0.000 0.000 0.000 0.295 P1 C4 #9 O4 #5 H4 25 1 6 21 0 34.630 0.076 0.000 0.000 0.200 P1 C4 #9 C3 #8 C2 25 1 1 1 5 37.298 0.356 0.200 -0.800 1.500 P1 C4 #9 C3 #8 H31 25 1 1 5 0 -81.180 0.082 0.000 0.000 0.295 P1 C4 #9 C3 #8 H32 25 1 1 5 0 157.711 0.090 0.000 0.000 0.295 P1 C4 #9 C6 #11 H61 25 1 1 5 0 -177.218 0.002 0.000 0.000 0.295 P1 C4 #9 C6 #11 H62 25 1 1 5 0 -58.649 0.000 0.000 0.000 0.295 P1 C4 #9 C6 #11 H63 25 1 1 5 0 61.246 0.000 0.000 0.000 0.295 O1 P1 #1 C1 #6 O3 6 25 1 6 0 -7.882 0.287 0.000 0.000 0.300 O1 P1 #1 C1 #6 C2 6 25 1 1 0 -122.971 0.298 0.000 0.000 0.300 O1 P1 #1 C1 #6 C5 6 25 1 1 0 112.805 0.289 0.000 0.000 0.300 O1 P1 #1 C4 #9 O4 6 25 1 6 0 -151.716 0.137 0.000 0.000 0.300 O1 P1 #1 C4 #9 C3 6 25 1 1 0 93.157 0.175 0.000 0.000 0.300 O1 P1 #1 C4 #9 C6 6 25 1 1 0 -31.565 0.138 0.000 0.000 0.300 O2 P1 #1 O1 #2 H1 32 25 6 24 0 -41.803 -6.561 -5.891 -3.332 0.290 O2 P1 #1 C1 #6 O3 32 25 1 6 0 -134.707 0.258 0.000 0.000 0.300 O2 P1 #1 C1 #6 C2 32 25 1 1 0 110.203 0.458 0.000 0.288 0.218 O2 P1 #1 C1 #6 C5 32 25 1 1 0 -14.021 0.207 0.000 0.288 0.218 O2 P1 #1 C4 #9 O4 32 25 1 6 0 -25.436 0.186 0.000 0.000 0.300 O2 P1 #1 C4 #9 C3 32 25 1 1 0 -140.564 0.277 0.000 0.288 0.218 O2 P1 #1 C4 #9 C6 32 25 1 1 0 94.714 0.422 0.000 0.288 0.218 O3 C1 #6 P1 #1 C4 6 1 25 1 0 102.062 0.239 0.000 0.000 0.300 O3 C1 #6 C2 #7 C3 6 1 1 1 0 -77.775 1.357 -0.688 1.757 0.477 O3 C1 #6 C2 #7 H21 6 1 1 5 0 42.757 -0.020 -0.654 1.072 0.279 O3 C1 #6 C2 #7 H22 6 1 1 5 0 163.745 0.118 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H51 6 1 1 5 0 59.552 0.304 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H52 6 1 1 5 0 179.296 0.000 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H53 6 1 1 5 0 -59.050 0.293 -0.654 1.072 0.279 O4 C4 #9 P1 #1 C1 6 1 25 1 0 101.184 0.233 0.000 0.000 0.300 O4 C4 #9 C3 #8 C2 6 1 1 1 0 -76.442 1.319 -0.688 1.757 0.477 O4 C4 #9 C3 #8 H31 6 1 1 5 0 165.079 0.100 -0.654 1.072 0.279 O4 C4 #9 C3 #8 H32 6 1 1 5 0 43.970 0.001 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H61 6 1 1 5 0 -57.840 0.268 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H62 6 1 1 5 0 60.729 0.329 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H63 6 1 1 5 0 -179.376 0.000 -0.654 1.072 0.279 C1 P1 #1 O1 #2 H1 1 25 6 24 0 -172.567 0.024 0.000 0.000 0.650 C1 P1 #1 C4 #9 C3 1 25 1 1 5 -13.943 0.219 0.000 0.000 0.251 C1 P1 #1 C4 #9 C6 1 25 1 1 0 -138.665 0.091 0.000 -0.207 0.232 C1 C2 #7 C3 #8 C4 1 1 1 1 5 -49.005 -0.102 0.144 -0.547 1.126 C1 C2 #7 C3 #8 H31 1 1 1 5 0 70.369 -0.113 0.639 -0.630 0.264 C1 C2 #7 C3 #8 H32 1 1 1 5 0 -170.438 0.003 0.639 -0.630 0.264 C2 C1 #6 P1 #1 C4 1 1 25 1 5 -13.027 0.223 0.000 0.000 0.251 C2 C1 #6 O3 #4 H3 1 1 6 21 0 133.328 0.352 0.000 0.270 0.237 C2 C1 #6 C5 #10 H51 1 1 1 5 0 179.585 0.000 0.639 -0.630 0.264 C2 C1 #6 C5 #10 H52 1 1 1 5 0 -60.671 -0.003 0.639 -0.630 0.264 C2 C1 #6 C5 #10 H53 1 1 1 5 0 60.983 -0.007 0.639 -0.630 0.264 C2 C3 #8 C4 #9 C6 1 1 1 1 0 163.606 0.114 0.103 0.681 0.332 C3 C2 #7 C1 #6 C5 1 1 1 1 0 162.139 0.134 0.103 0.681 0.332 C3 C4 #9 O4 #5 H4 1 1 6 21 0 147.032 0.217 0.000 0.270 0.237 C3 C4 #9 C6 #11 H61 1 1 1 5 0 62.436 -0.027 0.639 -0.630 0.264 C3 C4 #9 C6 #11 H62 1 1 1 5 0 -178.995 0.000 0.639 -0.630 0.264 C3 C4 #9 C6 #11 H63 1 1 1 5 0 -59.100 0.020 0.639 -0.630 0.264 C4 P1 #1 O1 #2 H1 1 25 6 24 0 85.545 0.250 0.000 0.000 0.650 C4 P1 #1 C1 #6 C5 1 25 1 1 0 -137.252 0.092 0.000 -0.207 0.232 C4 C3 #8 C2 #7 H21 1 1 1 5 0 -170.541 0.003 0.639 -0.630 0.264 C4 C3 #8 C2 #7 H22 1 1 1 5 0 70.385 -0.113 0.639 -0.630 0.264 C5 C1 #6 O3 #4 H3 1 1 6 21 0 -103.906 0.452 0.000 0.270 0.237 C5 C1 #6 C2 #7 H21 1 1 1 5 0 -77.328 -0.159 0.639 -0.630 0.264 C5 C1 #6 C2 #7 H22 1 1 1 5 0 43.660 0.296 0.639 -0.630 0.264 C6 C4 #9 O4 #5 H4 1 1 6 21 0 -90.100 0.389 0.000 0.270 0.237 C6 C4 #9 C3 #8 H31 1 1 1 5 0 45.127 0.267 0.639 -0.630 0.264 C6 C4 #9 C3 #8 H32 1 1 1 5 0 -75.982 -0.153 0.639 -0.630 0.264 H21 C2 #7 C3 #8 H31 5 1 1 5 0 -51.167 -0.593 0.284 -1.386 0.314 H21 C2 #7 C3 #8 H32 5 1 1 5 0 68.026 -0.983 0.284 -1.386 0.314 H22 C2 #7 C3 #8 H31 5 1 1 5 0 -170.241 -0.018 0.284 -1.386 0.314 H22 C2 #7 C3 #8 H32 5 1 1 5 0 -51.048 -0.590 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.7167 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.074 6.308 25.192 -18.883 56.238 -3.473 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 2.657 1.257 2.268 -1.010 48.248 3.558 0.076 O3 #4 O2 #3 3.872 -0.064 0.029 -0.093 30.223 3.590 0.076 O4 #5 O1 #2 3.923 -0.059 0.021 -0.080 32.871 3.558 0.076 O4 #5 O2 #3 2.918 0.340 0.925 -0.585 39.949 3.590 0.076 C1 #6 O4 #5 3.477 -0.043 0.188 -0.231 -13.445 3.771 0.068 C2 #7 O1 #2 3.741 -0.068 0.075 -0.143 0.000 3.771 0.068 C2 #7 O2 #3 3.730 -0.069 0.086 -0.155 0.000 3.795 0.069 C2 #7 O4 #5 3.009 0.423 1.011 -0.588 0.000 3.771 0.068 C3 #8 O1 #2 3.479 -0.043 0.187 -0.230 0.000 3.771 0.068 C3 #8 O2 #3 3.900 -0.067 0.049 -0.115 0.000 3.795 0.069 C3 #8 O3 #4 3.023 0.388 0.959 -0.570 0.000 3.771 0.068 C4 #9 O3 #4 3.499 -0.047 0.174 -0.221 -13.361 3.771 0.068 C5 #10 O1 #2 3.758 -0.068 0.071 -0.139 0.000 3.771 0.068 C5 #10 O2 #3 3.201 0.134 0.552 -0.418 0.000 3.795 0.069 C5 #10 C3 #8 3.831 -0.066 0.096 -0.162 0.000 3.938 0.068 C5 #10 C4 #9 3.987 -0.067 0.058 -0.125 0.000 3.938 0.068 C6 #11 O1 #2 3.062 0.309 0.834 -0.526 0.000 3.771 0.068 C6 #11 O2 #3 3.686 -0.067 0.100 -0.167 0.000 3.795 0.069 C6 #11 C1 #6 4.004 -0.067 0.055 -0.122 0.000 3.938 0.068 C6 #11 C2 #7 3.834 -0.066 0.095 -0.162 0.000 3.938 0.068 H1 #12 C4 #9 3.173 -0.032 0.050 -0.081 10.819 3.276 0.033 H1 #12 C6 #11 3.103 -0.029 0.066 -0.094 0.000 3.276 0.033 H3 #13 P1 #1 2.443 0.731 1.463 -0.732 38.802 3.174 0.067 H3 #13 O1 #2 1.923 0.173 0.364 -0.191 -51.931 2.469 0.019 H3 #13 C2 #7 3.127 -0.030 0.060 -0.090 0.000 3.276 0.033 H3 #13 C3 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033 H3 #13 C4 #9 3.539 -0.028 0.012 -0.040 10.364 3.276 0.033 H3 #13 C5 #10 2.905 0.002 0.147 -0.145 0.000 3.276 0.033 H4 #14 P1 #1 2.509 0.486 1.103 -0.617 37.802 3.174 0.067 H4 #14 O2 #3 2.296 -0.011 0.053 -0.064 -39.638 2.494 0.019 H4 #14 C2 #7 3.562 -0.027 0.011 -0.038 0.000 3.276 0.033 H4 #14 C3 #8 3.199 -0.033 0.045 -0.077 0.000 3.276 0.033 H4 #14 C6 #11 2.793 0.047 0.234 -0.187 0.000 3.276 0.033 H21 #15 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061 H21 #15 O3 #4 2.574 0.354 0.726 -0.371 0.000 3.325 0.035 H21 #15 C4 #9 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H21 #15 C5 #10 2.964 0.096 0.295 -0.198 0.000 3.599 0.028 H22 #16 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061 H22 #16 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H22 #16 O4 #5 2.751 0.109 0.351 -0.242 0.000 3.325 0.035 H22 #16 C4 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H22 #16 C5 #10 2.690 0.456 0.825 -0.369 0.000 3.599 0.028 H31 #17 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061 H31 #17 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035 H31 #17 O3 #4 2.770 0.094 0.325 -0.231 0.000 3.325 0.035 H31 #17 O4 #5 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035 H31 #17 C1 #6 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H31 #17 C6 #11 2.701 0.432 0.792 -0.360 0.000 3.599 0.028 H31 #17 H21 #15 2.448 0.073 0.225 -0.152 0.000 2.970 0.022 H31 #17 H22 #16 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H32 #18 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061 H32 #18 O4 #5 2.586 0.331 0.691 -0.360 0.000 3.325 0.035 H32 #18 C1 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 H32 #18 C6 #11 2.953 0.103 0.306 -0.203 0.000 3.599 0.028 H32 #18 H21 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H32 #18 H22 #16 2.446 0.074 0.227 -0.152 0.000 2.970 0.022 H51 #19 P1 #1 3.028 0.021 0.304 -0.283 0.000 3.449 0.061 H51 #19 O1 #2 3.639 -0.028 0.011 -0.039 0.000 3.325 0.035 H51 #19 O2 #3 3.199 -0.030 0.066 -0.097 0.000 3.368 0.034 H51 #19 O3 #4 2.651 0.222 0.529 -0.307 0.000 3.325 0.035 H51 #19 C2 #7 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H51 #19 H3 #13 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021 H52 #20 P1 #1 3.031 0.019 0.300 -0.281 0.000 3.449 0.061 H52 #20 O2 #3 3.010 -0.004 0.140 -0.143 0.000 3.368 0.034 H52 #20 O3 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H52 #20 C2 #7 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H52 #20 H22 #16 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H53 #21 P1 #1 3.777 -0.048 0.019 -0.067 0.000 3.449 0.061 H53 #21 O3 #4 2.659 0.211 0.511 -0.301 0.000 3.325 0.035 H53 #21 C2 #7 2.818 0.237 0.512 -0.274 0.000 3.599 0.028 H53 #21 H21 #15 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022 H53 #21 H22 #16 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022 H61 #22 P1 #1 3.785 -0.048 0.018 -0.066 0.000 3.449 0.061 H61 #22 O4 #5 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H61 #22 C3 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H61 #22 H31 #17 3.022 -0.021 0.017 -0.039 0.000 2.970 0.022 H61 #22 H32 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022 H62 #23 P1 #1 3.026 0.022 0.306 -0.284 0.000 3.449 0.061 H62 #23 O1 #2 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035 H62 #23 O2 #3 3.483 -0.033 0.022 -0.055 0.000 3.368 0.034 H62 #23 O4 #5 2.653 0.219 0.524 -0.305 0.000 3.325 0.035 H62 #23 C3 #8 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H62 #23 H1 #12 2.913 -0.020 0.012 -0.032 0.000 2.792 0.021 H62 #23 H4 #14 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021 H63 #24 P1 #1 3.066 0.001 0.262 -0.261 0.000 3.449 0.061 H63 #24 O1 #2 2.757 0.104 0.343 -0.239 0.000 3.325 0.035 H63 #24 O4 #5 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H63 #24 C3 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028 H63 #24 H1 #12 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021 H63 #24 H31 #17 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CUVJOS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23 H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5 H23 #9 5 H33 #10 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC H23 #9 HC H33 #10 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360 H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000 H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 97.11218 Bond Stretching 0.80728 Angle Bending 1.87584 Out-of-Plane Bending 0.00000 Stretch-Bend 0.71259 Bond Torsion Rotatable Bonds 0.04201 Ring Bonds 0.00000 Total Torsion 0.04201 Nonbonded vdW Repulsion 3.73391 vdW Attraction -2.22565 Net vdW 1.50826 Electrostatic 92.16619 RMS gradient = 7.49E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 34 0 1.432 1.386 0.046 0.526 3.775 N1 #1 H11 #4 8 23 0 1.030 1.019 0.011 0.057 6.490 N1 #1 H21 #5 8 23 0 1.030 1.019 0.011 0.056 6.490 N2 #2 C3 #3 34 1 0 1.500 1.480 0.020 0.103 3.844 N2 #2 H12 #6 34 36 0 1.036 1.028 0.008 0.028 6.163 N2 #2 H22 #7 34 36 0 1.037 1.028 0.009 0.036 6.163 C3 #3 H13 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H23 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H33 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.8073 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 34 8 23 0 113.892 109.000 4.892 0.409 0.808 N2 N1 #1 H21 34 8 23 0 114.179 109.000 5.179 0.458 0.808 H11 N1 #1 H21 23 8 23 0 105.063 105.998 -0.935 0.011 0.595 N1 N2 #2 C3 8 34 1 0 109.376 106.399 2.977 0.253 1.330 N1 N2 #2 H12 8 34 36 0 112.771 109.753 3.018 0.156 0.796 N1 N2 #2 H22 8 34 36 0 110.774 109.753 1.021 0.018 0.796 C3 N2 #2 H12 1 34 36 0 109.782 111.206 -1.424 0.026 0.576 C3 N2 #2 H22 1 34 36 0 107.829 111.206 -3.377 0.147 0.576 H12 N2 #2 H22 36 34 36 0 106.158 107.787 -1.629 0.034 0.578 N2 C3 #3 H13 34 1 5 0 108.563 106.224 2.339 0.103 0.872 N2 C3 #3 H23 34 1 5 0 108.477 106.224 2.253 0.096 0.872 N2 C3 #3 H33 34 1 5 0 107.032 106.224 0.808 0.012 0.872 H13 C3 #3 H23 5 1 5 0 111.785 108.836 2.949 0.096 0.516 H13 C3 #3 H33 5 1 5 0 110.426 108.836 1.590 0.028 0.516 H23 C3 #3 H33 5 1 5 0 110.402 108.836 1.566 0.027 0.516 TOTAL ANGLE STRAIN ENERGY = 1.8758 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 34 8 23 0 113.892 4.892 0.046 0.170 0.300 H11 N1 #1 N2 23 8 34 0 113.892 4.892 0.011 0.014 0.100 N2 N1 #1 H21 34 8 23 0 114.179 5.179 0.046 0.180 0.300 H21 N1 #1 N2 23 8 34 0 114.179 5.179 0.011 0.014 0.100 H11 N1 #1 H21 23 8 23 0 105.063 -0.935 0.011 -0.005 0.190 H21 N1 #1 H11 23 8 23 0 105.063 -0.935 0.011 -0.005 0.190 N1 N2 #2 C3 8 34 1 0 109.376 2.977 0.046 0.103 0.300 C3 N2 #2 N1 1 34 8 0 109.376 2.977 0.020 0.044 0.300 N1 N2 #2 H12 8 34 36 0 112.771 3.018 0.046 0.105 0.300 H12 N2 #2 N1 36 34 8 0 112.771 3.018 0.008 0.006 0.100 N1 N2 #2 H22 8 34 36 0 110.774 1.021 0.046 0.035 0.300 H22 N2 #2 N1 36 34 8 0 110.774 1.021 0.009 0.002 0.100 C3 N2 #2 H12 1 34 36 0 109.782 -1.424 0.020 -0.011 0.160 H12 N2 #2 C3 36 34 1 0 109.782 -1.424 0.008 0.000 -0.009 C3 N2 #2 H22 1 34 36 0 107.829 -3.377 0.020 -0.027 0.160 H22 N2 #2 C3 36 34 1 0 107.829 -3.377 0.009 0.001 -0.009 H12 N2 #2 H22 36 34 36 0 106.158 -1.629 0.008 -0.003 0.087 H22 N2 #2 H12 36 34 36 0 106.158 -1.629 0.009 -0.003 0.087 N2 C3 #3 H13 34 1 5 0 108.563 2.339 0.020 0.040 0.342 H13 C3 #3 N2 5 1 34 0 108.563 2.339 0.000 0.000 -0.003 N2 C3 #3 H23 34 1 5 0 108.477 2.253 0.020 0.038 0.342 H23 C3 #3 N2 5 1 34 0 108.477 2.253 0.000 0.000 -0.003 N2 C3 #3 H33 34 1 5 0 107.032 0.808 0.020 0.014 0.342 H33 C3 #3 N2 5 1 34 0 107.032 0.808 -0.001 0.000 -0.003 H13 C3 #3 H23 5 1 5 0 111.785 2.949 0.000 0.000 0.115 H23 C3 #3 H13 5 1 5 0 111.785 2.949 0.000 0.000 0.115 H13 C3 #3 H33 5 1 5 0 110.426 1.590 0.000 0.000 0.115 H33 C3 #3 H13 5 1 5 0 110.426 1.590 -0.001 0.000 0.115 H23 C3 #3 H33 5 1 5 0 110.402 1.566 0.000 0.000 0.115 H33 C3 #3 H23 5 1 5 0 110.402 1.566 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7126 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 H11 H21 #5 34 8 23 23 -51.671 0.000 0.000 N2 N1 H21 H11 #4 34 8 23 23 51.833 0.000 0.000 H11 N1 H21 N2 #2 23 8 23 34 -47.967 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 H13 8 34 1 5 0 -59.546 0.000 0.000 0.000 0.250 N1 N2 #2 C3 #3 H23 8 34 1 5 0 62.121 0.001 0.000 0.000 0.250 N1 N2 #2 C3 #3 H33 8 34 1 5 0 -178.750 0.000 0.000 0.000 0.250 C3 N2 #2 N1 #1 H11 1 34 8 23 0 172.724 0.009 0.000 0.000 0.250 C3 N2 #2 N1 #1 H21 1 34 8 23 0 -66.582 0.007 0.000 0.000 0.250 H11 N1 #1 N2 #2 H12 23 8 34 36 0 -64.816 0.004 0.000 0.000 0.250 H11 N1 #1 N2 #2 H22 23 8 34 36 0 54.003 0.006 0.000 0.000 0.250 H21 N1 #1 N2 #2 H12 23 8 34 36 0 55.879 0.003 0.000 0.000 0.250 H21 N1 #1 N2 #2 H22 23 8 34 36 0 174.697 0.005 0.000 0.000 0.250 H12 N2 #2 C3 #3 H13 36 34 1 5 0 176.224 0.003 0.000 0.000 0.259 H12 N2 #2 C3 #3 H23 36 34 1 5 0 -62.108 0.001 0.000 0.000 0.259 H12 N2 #2 C3 #3 H33 36 34 1 5 0 57.020 0.002 0.000 0.000 0.259 H22 N2 #2 C3 #3 H13 36 34 1 5 0 60.989 0.000 0.000 0.000 0.259 H22 N2 #2 C3 #3 H23 36 34 1 5 0 -177.344 0.001 0.000 0.000 0.259 H22 N2 #2 C3 #3 H33 36 34 1 5 0 -58.215 0.001 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 0.0420 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.716 1.508 3.734 -2.226 92.166 0.042 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H11 #4 C3 #3 3.323 -0.033 0.028 -0.060 13.372 3.276 0.033 H21 #5 C3 #3 2.712 0.101 0.326 -0.225 16.325 3.276 0.033 H12 #6 H11 #4 2.469 -0.018 0.044 -0.063 16.014 2.614 0.022 H12 #6 H21 #5 2.424 -0.015 0.056 -0.071 16.311 2.614 0.022 H22 #7 H11 #4 2.381 -0.010 0.069 -0.079 16.596 2.614 0.022 H13 #8 N1 #1 2.622 0.774 1.258 -0.484 0.000 3.667 0.028 H13 #8 H22 #7 2.397 0.024 0.138 -0.114 0.000 2.792 0.021 H23 #9 N1 #1 2.642 0.710 1.172 -0.462 0.000 3.667 0.028 H23 #9 H21 #5 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021 H23 #9 H12 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021 H33 #10 N1 #1 3.317 -0.010 0.097 -0.107 0.000 3.667 0.028 H33 #10 H12 #6 2.376 0.032 0.153 -0.121 0.000 2.792 0.021 H33 #10 H22 #7 2.355 0.041 0.169 -0.128 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CUYRAP RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6 C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64 C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1 H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5 H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5 H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363 C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150 C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000 C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280 H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.42514 Bond Stretching 2.07526 Angle Bending 14.53497 Out-of-Plane Bending 0.00000 Stretch-Bend -0.54650 Bond Torsion Rotatable Bonds 0.53775 Ring Bonds 0.00000 Total Torsion 0.53775 Nonbonded vdW Repulsion 53.13105 vdW Attraction -26.73961 Net vdW 26.39144 Electrostatic 0.43221 RMS gradient = 2.50E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #5 59 63 0 1.369 1.360 0.009 0.036 5.787 O1 #1 C8 #11 59 63 0 1.360 1.360 0.000 0.000 5.787 O2 #2 C10 #13 7 3 0 1.231 1.222 0.009 0.080 12.950 O3 #3 C4 #7 6 37 0 1.368 1.376 -0.008 0.025 5.614 O3 #3 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047 O4 #4 C6 #9 6 37 0 1.372 1.376 -0.004 0.007 5.614 O4 #4 C13 #16 6 1 0 1.423 1.418 0.005 0.010 5.047 C2 #5 C3 #6 63 64 0 1.383 1.377 0.006 0.019 7.118 C2 #5 C10 #13 63 3 1 1.449 1.423 0.026 0.261 5.468 C3 #6 C9 #12 64 64 0 1.423 1.418 0.005 0.009 4.313 C3 #6 H3 #17 64 5 0 1.081 1.080 0.001 0.000 5.506 C4 #7 C5 #8 37 37 0 1.406 1.374 0.032 0.387 5.573 C4 #7 C9 #12 37 64 0 1.409 1.379 0.030 0.368 6.161 C5 #8 C6 #9 37 37 0 1.404 1.374 0.030 0.345 5.573 C5 #8 H5 #18 37 5 0 1.087 1.084 0.003 0.002 5.306 C6 #9 C7 #10 37 37 0 1.396 1.374 0.022 0.191 5.573 C7 #10 C8 #11 37 63 0 1.393 1.372 0.021 0.183 6.095 C7 #10 H7 #19 37 5 0 1.081 1.084 -0.003 0.004 5.306 C8 #11 C9 #12 63 64 0 1.386 1.377 0.009 0.043 7.118 C10 #13 C11 #14 3 1 0 1.510 1.492 0.018 0.092 4.190 C11 #14 H111 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H112 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H114 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H121 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H122 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H124 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #16 H131 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C13 #16 H132 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #16 H134 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.0753 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C8 63 59 63 0 107.672 106.313 1.359 0.051 1.273 C4 O3 #3 C12 37 6 1 0 117.045 102.846 14.199 4.280 1.075 C6 O4 #4 C13 37 6 1 0 116.848 102.846 14.003 4.169 1.075 O1 C2 #5 C3 59 63 64 0 109.182 110.108 -0.926 0.020 1.035 O1 C2 #5 C10 59 63 3 1 118.135 117.219 0.916 0.021 1.158 C3 C2 #5 C10 64 63 3 1 132.683 130.065 2.618 0.113 0.766 C2 C3 #6 C9 63 64 64 0 107.220 108.239 -1.019 0.020 0.866 C2 C3 #6 H3 63 64 5 0 126.744 126.170 0.574 0.004 0.501 C9 C3 #6 H3 64 64 5 0 126.037 127.405 -1.368 0.023 0.546 O3 C4 #7 C5 6 37 37 0 125.587 116.495 9.092 1.643 0.968 O3 C4 #7 C9 6 37 64 0 117.096 118.868 -1.772 0.079 1.139 C5 C4 #7 C9 37 37 64 0 117.317 112.567 4.750 0.202 0.423 C4 C5 #8 C6 37 37 37 0 122.051 119.977 2.074 0.062 0.669 C4 C5 #8 H5 37 37 5 0 120.873 120.571 0.302 0.001 0.563 C6 C5 #8 H5 37 37 5 0 117.077 120.571 -3.494 0.154 0.563 O4 C6 #9 C5 6 37 37 0 114.061 116.495 -2.434 0.128 0.968 O4 C6 #9 C7 6 37 37 0 125.202 116.495 8.707 1.511 0.968 C5 C6 #9 C7 37 37 37 0 120.737 119.977 0.760 0.008 0.669 C6 C7 #10 C8 37 37 63 0 116.171 111.243 4.928 0.246 0.478 C6 C7 #10 H7 37 37 5 0 124.063 120.571 3.492 0.147 0.563 C8 C7 #10 H7 63 37 5 0 119.766 121.238 -1.472 0.034 0.702 O1 C8 #11 C7 59 63 37 0 124.977 124.836 0.141 0.000 1.041 O1 C8 #11 C9 59 63 64 0 110.411 110.108 0.303 0.002 1.035 C7 C8 #11 C9 37 63 64 0 124.612 122.881 1.731 0.044 0.679 C3 C9 #12 C4 64 64 37 0 135.372 136.087 -0.715 0.010 0.854 C3 C9 #12 C8 64 64 63 0 105.515 108.239 -2.724 0.144 0.866 C4 C9 #12 C8 37 64 63 0 119.113 117.966 1.147 0.026 0.906 O2 C10 #13 C2 7 3 63 1 123.822 126.456 -2.634 0.160 1.036 O2 C10 #13 C11 7 3 1 0 119.828 124.410 -4.582 0.446 0.938 C2 C10 #13 C11 63 3 1 1 116.350 117.001 -0.651 0.008 0.909 C10 C11 #14 H111 3 1 5 0 110.095 108.385 1.710 0.041 0.650 C10 C11 #14 H112 3 1 5 0 110.096 108.385 1.711 0.041 0.650 C10 C11 #14 H114 3 1 5 0 109.516 108.385 1.131 0.018 0.650 H111 C11 #14 H112 5 1 5 0 110.314 108.836 1.478 0.024 0.516 H111 C11 #14 H114 5 1 5 0 108.390 108.836 -0.446 0.002 0.516 H112 C11 #14 H114 5 1 5 0 108.388 108.836 -0.448 0.002 0.516 O3 C12 #15 H121 6 1 5 0 107.759 108.577 -0.818 0.012 0.781 O3 C12 #15 H122 6 1 5 0 111.134 108.577 2.557 0.110 0.781 O3 C12 #15 H124 6 1 5 0 111.134 108.577 2.557 0.110 0.781 H121 C12 #15 H122 5 1 5 0 107.676 108.836 -1.160 0.015 0.516 H121 C12 #15 H124 5 1 5 0 107.675 108.836 -1.161 0.015 0.516 H122 C12 #15 H124 5 1 5 0 111.271 108.836 2.435 0.066 0.516 O4 C13 #16 H131 6 1 5 0 107.757 108.577 -0.820 0.012 0.781 O4 C13 #16 H132 6 1 5 0 111.114 108.577 2.537 0.108 0.781 O4 C13 #16 H134 6 1 5 0 111.117 108.577 2.540 0.108 0.781 H131 C13 #16 H132 5 1 5 0 107.714 108.836 -1.122 0.014 0.516 H131 C13 #16 H134 5 1 5 0 107.711 108.836 -1.125 0.014 0.516 H132 C13 #16 H134 5 1 5 0 111.241 108.836 2.405 0.064 0.516 TOTAL ANGLE STRAIN ENERGY = 14.5350 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C8 63 59 63 0 107.672 1.359 0.009 0.016 0.497 C8 O1 #1 C2 63 59 63 0 107.672 1.359 0.000 0.000 0.497 C4 O3 #3 C12 37 6 1 0 117.045 14.199 -0.008 -0.103 0.375 C12 O3 #3 C4 1 6 37 0 117.045 14.199 0.004 0.025 0.163 C6 O4 #4 C13 37 6 1 0 116.848 14.003 -0.004 -0.054 0.375 C13 O4 #4 C6 1 6 37 0 116.848 14.003 0.005 0.030 0.163 O1 C2 #5 C3 59 63 64 0 109.182 -0.926 0.009 -0.019 0.852 C3 C2 #5 O1 64 63 59 0 109.182 -0.926 0.006 -0.005 0.332 O1 C2 #5 C10 59 63 3 1 118.135 0.916 0.009 0.006 0.300 C10 C2 #5 O1 3 63 59 1 118.135 0.916 0.026 0.018 0.300 C3 C2 #5 C10 64 63 3 1 132.683 2.618 0.006 0.012 0.300 C10 C2 #5 C3 3 63 64 1 132.683 2.618 0.026 0.052 0.300 C2 C3 #6 C9 63 64 64 0 107.220 -1.019 0.006 -0.003 0.206 C9 C3 #6 C2 64 64 63 0 107.220 -1.019 0.005 0.000 0.030 C2 C3 #6 H3 63 64 5 0 126.744 0.574 0.006 0.003 0.345 H3 C3 #6 C2 5 64 63 0 126.744 0.574 0.001 0.000 0.086 C9 C3 #6 H3 64 64 5 0 126.037 -1.368 0.005 -0.007 0.369 H3 C3 #6 C9 5 64 64 0 126.037 -1.368 0.001 0.000 0.085 O3 C4 #7 C5 6 37 37 0 125.587 9.092 -0.008 -0.147 0.830 C5 C4 #7 O3 37 37 6 0 125.587 9.092 0.032 0.248 0.339 O3 C4 #7 C9 6 37 64 0 117.096 -1.772 -0.008 0.010 0.300 C9 C4 #7 O3 64 37 6 0 117.096 -1.772 0.030 -0.040 0.300 C5 C4 #7 C9 37 37 64 0 117.317 4.750 0.032 -0.088 -0.229 C9 C4 #7 C5 64 37 37 0 117.317 4.750 0.030 -0.081 -0.229 C4 C5 #8 C6 37 37 37 0 122.051 2.074 0.032 -0.069 -0.411 C6 C5 #8 C4 37 37 37 0 122.051 2.074 0.030 -0.065 -0.411 C4 C5 #8 H5 37 37 5 0 120.873 0.302 0.032 0.006 0.250 H5 C5 #8 C4 5 37 37 0 120.873 0.302 0.003 0.001 0.279 C6 C5 #8 H5 37 37 5 0 117.077 -3.494 0.030 -0.066 0.250 H5 C5 #8 C6 5 37 37 0 117.077 -3.494 0.003 -0.006 0.279 O4 C6 #9 C5 6 37 37 0 114.061 -2.434 -0.004 0.021 0.830 C5 C6 #9 O4 37 37 6 0 114.061 -2.434 0.030 -0.063 0.339 O4 C6 #9 C7 6 37 37 0 125.202 8.707 -0.004 -0.075 0.830 C7 C6 #9 O4 37 37 6 0 125.202 8.707 0.022 0.165 0.339 C5 C6 #9 C7 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411 C7 C6 #9 C5 37 37 37 0 120.737 0.760 0.022 -0.018 -0.411 C6 C7 #10 C8 37 37 63 0 116.171 4.928 0.022 -0.048 -0.173 C8 C7 #10 C6 63 37 37 0 116.171 4.928 0.021 -0.056 -0.215 C6 C7 #10 H7 37 37 5 0 124.063 3.492 0.022 0.049 0.250 H7 C7 #10 C6 5 37 37 0 124.063 3.492 -0.003 -0.007 0.279 C8 C7 #10 H7 63 37 5 0 119.766 -1.472 0.021 -0.033 0.434 H7 C7 #10 C8 5 37 63 0 119.766 -1.472 -0.003 0.002 0.216 O1 C8 #11 C7 59 63 37 0 124.977 0.141 0.000 0.000 0.300 C7 C8 #11 O1 37 63 59 0 124.977 0.141 0.021 0.002 0.300 O1 C8 #11 C9 59 63 64 0 110.411 0.303 0.000 0.000 0.852 C9 C8 #11 O1 64 63 59 0 110.411 0.303 0.009 0.002 0.332 C7 C8 #11 C9 37 63 64 0 124.612 1.731 0.021 -0.004 -0.045 C9 C8 #11 C7 64 63 37 0 124.612 1.731 0.009 0.020 0.497 C3 C9 #12 C4 64 64 37 0 135.372 -0.715 0.005 -0.004 0.377 C4 C9 #12 C3 37 64 64 0 135.372 -0.715 0.030 -0.015 0.277 C3 C9 #12 C8 64 64 63 0 105.515 -2.724 0.005 -0.001 0.030 C8 C9 #12 C3 63 64 64 0 105.515 -2.724 0.009 -0.013 0.206 C4 C9 #12 C8 37 64 63 0 119.113 1.147 0.030 0.005 0.059 C8 C9 #12 C4 63 64 37 0 119.113 1.147 0.009 0.008 0.299 O2 C10 #13 C2 7 3 63 2 123.822 -2.634 0.009 -0.019 0.300 C2 C10 #13 O2 63 3 7 2 123.822 -2.634 0.026 -0.052 0.300 O2 C10 #13 C11 7 3 1 0 119.828 -4.582 0.009 -0.092 0.856 C11 C10 #13 O2 1 3 7 0 119.828 -4.582 0.018 -0.032 0.154 C2 C10 #13 C11 63 3 1 2 116.350 -0.651 0.026 -0.013 0.300 C11 C10 #13 C2 1 3 63 2 116.350 -0.651 0.018 -0.009 0.300 C10 C11 #14 H111 3 1 5 0 110.095 1.710 0.018 0.012 0.157 H111 C11 #14 C10 5 1 3 0 110.095 1.710 0.000 0.000 0.115 C10 C11 #14 H112 3 1 5 0 110.096 1.711 0.018 0.012 0.157 H112 C11 #14 C10 5 1 3 0 110.096 1.711 0.000 0.000 0.115 C10 C11 #14 H114 3 1 5 0 109.516 1.131 0.018 0.008 0.157 H114 C11 #14 C10 5 1 3 0 109.516 1.131 0.001 0.000 0.115 H111 C11 #14 H112 5 1 5 0 110.314 1.478 0.000 0.000 0.115 H112 C11 #14 H111 5 1 5 0 110.314 1.478 0.000 0.000 0.115 H111 C11 #14 H114 5 1 5 0 108.390 -0.446 0.000 0.000 0.115 H114 C11 #14 H111 5 1 5 0 108.390 -0.446 0.001 0.000 0.115 H112 C11 #14 H114 5 1 5 0 108.388 -0.448 0.000 0.000 0.115 H114 C11 #14 H112 5 1 5 0 108.388 -0.448 0.001 0.000 0.115 O3 C12 #15 H121 6 1 5 0 107.759 -0.818 0.004 -0.004 0.436 H121 C12 #15 O3 5 1 6 0 107.759 -0.818 0.001 0.000 0.013 O3 C12 #15 H122 6 1 5 0 111.134 2.557 0.004 0.012 0.436 H122 C12 #15 O3 5 1 6 0 111.134 2.557 0.002 0.000 0.013 O3 C12 #15 H124 6 1 5 0 111.134 2.557 0.004 0.012 0.436 H124 C12 #15 O3 5 1 6 0 111.134 2.557 0.002 0.000 0.013 H121 C12 #15 H122 5 1 5 0 107.676 -1.160 0.001 0.000 0.115 H122 C12 #15 H121 5 1 5 0 107.676 -1.160 0.002 -0.001 0.115 H121 C12 #15 H124 5 1 5 0 107.675 -1.161 0.001 0.000 0.115 H124 C12 #15 H121 5 1 5 0 107.675 -1.161 0.002 -0.001 0.115 H122 C12 #15 H124 5 1 5 0 111.271 2.435 0.002 0.001 0.115 H124 C12 #15 H122 5 1 5 0 111.271 2.435 0.002 0.001 0.115 O4 C13 #16 H131 6 1 5 0 107.757 -0.820 0.005 -0.005 0.436 H131 C13 #16 O4 5 1 6 0 107.757 -0.820 0.001 0.000 0.013 O4 C13 #16 H132 6 1 5 0 111.114 2.537 0.005 0.014 0.436 H132 C13 #16 O4 5 1 6 0 111.114 2.537 0.002 0.000 0.013 O4 C13 #16 H134 6 1 5 0 111.117 2.540 0.005 0.014 0.436 H134 C13 #16 O4 5 1 6 0 111.117 2.540 0.002 0.000 0.013 H131 C13 #16 H132 5 1 5 0 107.714 -1.122 0.001 0.000 0.115 H132 C13 #16 H131 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115 H131 C13 #16 H134 5 1 5 0 107.711 -1.125 0.001 0.000 0.115 H134 C13 #16 H131 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115 H132 C13 #16 H134 5 1 5 0 111.241 2.405 0.002 0.001 0.115 H134 C13 #16 H132 5 1 5 0 111.241 2.405 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5465 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 C10 #13 59 63 64 3 0.000 0.000 0.050 O1 C2 C10 C3 #6 59 63 3 64 0.000 0.000 0.050 C3 C2 C10 O1 #1 64 63 3 59 0.000 0.000 0.050 C2 C3 C9 H3 #17 63 64 64 5 0.000 0.000 0.006 C2 C3 H3 C9 #12 63 64 5 64 0.000 0.000 0.006 C9 C3 H3 C2 #5 64 64 5 63 0.000 0.000 0.006 O3 C4 C5 C9 #12 6 37 37 64 0.000 0.000 0.035 O3 C4 C9 C5 #8 6 37 64 37 0.000 0.000 0.035 C5 C4 C9 O3 #3 37 37 64 6 0.000 0.000 0.035 C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 O4 C6 C5 C7 #10 6 37 37 37 0.000 0.000 0.048 O4 C6 C7 C5 #8 6 37 37 37 0.000 0.000 0.048 C5 C6 C7 O4 #4 37 37 37 6 0.000 0.000 0.048 C6 C7 C8 H7 #19 37 37 63 5 0.000 0.000 0.008 C6 C7 H7 C8 #11 37 37 5 63 0.000 0.000 0.008 C8 C7 H7 C6 #9 63 37 5 37 0.000 0.000 0.008 O1 C8 C7 C9 #12 59 63 37 64 0.000 0.000 0.050 O1 C8 C9 C7 #10 59 63 64 37 0.000 0.000 0.050 C7 C8 C9 O1 #1 37 63 64 59 0.000 0.000 0.050 C3 C9 C4 C8 #11 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #7 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #6 37 64 63 64 0.000 0.000 -0.011 O2 C10 C2 C11 #14 7 3 63 1 0.000 0.000 0.138 O2 C10 C11 C2 #5 7 3 1 63 0.000 0.000 0.138 C2 C10 C11 O2 #2 63 3 1 7 0.000 0.000 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C3 #6 C9 59 63 64 64 0 0.000 0.000 0.000 7.000 0.000 O1 C2 #5 C3 #6 H3 59 63 64 5 0 180.000 0.000 0.000 7.000 0.000 O1 C2 #5 C10 #13 O2 59 63 3 7 1 0.000 0.000 0.000 2.500 0.000 O1 C2 #5 C10 #13 C11 59 63 3 1 1 -180.000 0.000 0.000 2.500 0.000 O1 C8 #11 C7 #10 C6 59 63 37 37 0 179.999 0.000 0.000 7.000 0.000 O1 C8 #11 C7 #10 H7 59 63 37 5 0 -0.001 0.000 0.000 7.000 0.000 O1 C8 #11 C9 #12 C3 59 63 64 64 0 0.000 0.000 0.000 7.000 0.000 O1 C8 #11 C9 #12 C4 59 63 64 37 0 -180.000 0.000 0.000 7.000 0.000 O2 C10 #13 C2 #5 C3 7 3 63 64 1 -180.000 0.000 0.000 2.500 0.000 O2 C10 #13 C11 #14 H111 7 3 1 5 0 -119.083 -0.597 0.659 -1.407 0.308 O2 C10 #13 C11 #14 H112 7 3 1 5 0 119.081 -0.597 0.659 -1.407 0.308 O2 C10 #13 C11 #14 H114 7 3 1 5 0 0.000 0.967 0.659 -1.407 0.308 O3 C4 #7 C5 #8 C6 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 O3 C4 #7 C5 #8 H5 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000 O3 C4 #7 C9 #12 C3 6 37 64 64 0 0.000 0.000 0.000 7.000 0.000 O3 C4 #7 C9 #12 C8 6 37 64 63 0 180.000 0.000 0.000 7.000 0.000 O4 C6 #9 C5 #8 C4 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 O4 C6 #9 C5 #8 H5 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000 O4 C6 #9 C7 #10 C8 6 37 37 63 0 180.000 0.000 0.000 7.000 0.000 O4 C6 #9 C7 #10 H7 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C2 O1 #1 C8 #11 C7 63 59 63 37 0 180.000 0.000 0.000 7.000 0.000 C2 O1 #1 C8 #11 C9 63 59 63 64 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C9 #12 C4 63 64 64 37 0 180.000 0.000 0.000 7.000 0.000 C2 C3 #6 C9 #12 C8 63 64 64 63 0 0.000 0.000 0.000 7.000 0.000 C2 C10 #13 C11 #14 H111 63 3 1 5 2 60.917 0.382 0.000 0.500 0.350 C2 C10 #13 C11 #14 H112 63 3 1 5 2 -60.919 0.382 0.000 0.500 0.350 C2 C10 #13 C11 #14 H114 63 3 1 5 2 -180.000 0.000 0.000 0.500 0.350 C3 C2 #5 O1 #1 C8 64 63 59 63 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #5 C10 #13 C11 64 63 3 1 1 0.000 0.000 0.000 2.500 0.000 C3 C9 #12 C4 #7 C5 64 64 37 37 0 -180.000 0.000 0.000 7.000 0.000 C3 C9 #12 C8 #11 C7 64 64 63 37 0 180.000 0.000 0.000 7.000 0.000 C4 O3 #3 C12 #15 H121 37 6 1 5 0 180.000 0.000 0.000 0.000 0.106 C4 O3 #3 C12 #15 H122 37 6 1 5 0 62.249 0.000 0.000 0.000 0.106 C4 O3 #3 C12 #15 H124 37 6 1 5 0 -62.251 0.000 0.000 0.000 0.106 C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C9 #12 C3 #6 H3 37 64 64 5 0 0.000 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 64 63 37 0 0.000 0.000 0.000 7.000 0.000 C5 C4 #7 O3 #3 C12 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000 C5 C4 #7 C9 #12 C8 37 37 64 63 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #9 O4 #4 C13 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000 C5 C6 #9 C7 #10 C8 37 37 37 63 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C6 O4 #4 C13 #16 H131 37 6 1 5 0 180.000 0.000 0.000 0.000 0.106 C6 O4 #4 C13 #16 H132 37 6 1 5 0 -62.216 0.000 0.000 0.000 0.106 C6 O4 #4 C13 #16 H134 37 6 1 5 0 62.217 0.000 0.000 0.000 0.106 C6 C5 #8 C4 #7 C9 37 37 37 64 0 0.000 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 63 64 0 0.000 0.000 0.000 7.000 0.000 C7 C6 #9 O4 #4 C13 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 O1 #1 C2 #5 C10 63 59 63 3 0 -180.000 0.000 0.000 7.000 0.000 C8 C9 #12 C3 #6 H3 63 64 64 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C3 #6 C2 #5 C10 64 64 63 3 0 180.000 0.000 0.000 7.000 0.000 C9 C4 #7 O3 #3 C12 64 37 6 1 0 180.000 0.000 0.000 3.200 0.000 C9 C4 #7 C5 #8 H5 64 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H7 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000 C10 C2 #5 C3 #6 H3 3 63 64 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.5378 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 27.361 26.391 53.131 -26.740 0.432 0.538 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.787 0.475 1.136 -0.661 14.013 3.493 0.076 C2 #5 O3 #3 4.352 -0.048 0.017 -0.065 -1.504 3.936 0.063 C3 #6 O2 #2 3.688 -0.050 0.130 -0.180 5.697 3.916 0.061 C3 #6 O3 #3 3.053 0.611 1.262 -0.651 4.365 3.936 0.063 C4 #7 O1 #1 3.572 -0.029 0.192 -0.222 -1.588 3.916 0.061 C4 #7 O4 #4 3.649 -0.043 0.162 -0.205 -2.013 3.936 0.063 C4 #7 C2 #5 3.658 0.036 0.366 -0.330 0.305 4.193 0.068 C5 #8 O1 #1 4.080 -0.057 0.036 -0.093 3.377 3.916 0.061 C5 #8 C2 #5 4.574 -0.055 0.022 -0.077 -0.592 4.193 0.068 C5 #8 C3 #6 3.803 -0.027 0.230 -0.256 1.454 4.193 0.068 C6 #9 O1 #1 3.658 -0.046 0.144 -0.190 -1.552 3.916 0.061 C6 #9 O3 #3 3.740 -0.055 0.119 -0.175 -1.965 3.936 0.063 C6 #9 C2 #5 4.541 -0.056 0.024 -0.080 0.328 4.193 0.068 C6 #9 C3 #6 4.181 -0.068 0.070 -0.138 -0.971 4.193 0.068 C7 #10 O3 #3 4.230 -0.053 0.025 -0.078 4.218 3.936 0.063 C7 #10 C2 #5 3.551 0.118 0.518 -0.400 -0.571 4.193 0.068 C7 #10 C3 #6 3.589 0.084 0.457 -0.373 1.540 4.193 0.068 C7 #10 C4 #7 2.864 3.103 4.689 -1.586 -1.058 4.193 0.068 C8 #11 O2 #2 4.118 -0.056 0.032 -0.087 -6.357 3.916 0.061 C8 #11 O3 #3 3.637 -0.041 0.169 -0.210 -3.428 3.936 0.063 C8 #11 O4 #4 3.670 -0.047 0.151 -0.198 -3.398 3.936 0.063 C8 #11 C5 #8 2.729 4.967 7.122 -2.155 -1.882 4.193 0.068 C9 #12 O4 #4 4.164 -0.056 0.030 -0.087 0.000 3.936 0.063 C9 #12 C6 #9 2.798 3.911 5.748 -1.837 0.000 4.193 0.068 C10 #13 C8 #11 3.565 0.041 0.371 -0.330 5.730 4.095 0.067 C10 #13 C9 #12 3.694 -0.020 0.242 -0.262 0.000 4.095 0.067 C11 #14 O1 #1 3.769 -0.066 0.062 -0.128 -1.114 3.747 0.067 C11 #14 C3 #6 3.076 0.953 1.775 -0.823 -0.729 4.075 0.067 C11 #14 C9 #12 4.445 -0.054 0.022 -0.075 0.000 4.075 0.067 C12 #15 C3 #6 4.472 -0.052 0.020 -0.072 -3.084 4.075 0.067 C12 #15 C5 #8 2.836 2.505 3.887 -1.382 -3.625 4.075 0.067 C12 #15 C6 #9 4.240 -0.063 0.040 -0.103 1.788 4.075 0.067 C12 #15 C9 #12 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067 C13 #16 C5 #8 3.634 -0.004 0.276 -0.281 -2.839 4.075 0.067 C13 #16 C7 #10 2.822 2.634 4.058 -1.424 -3.642 4.075 0.067 C13 #16 C8 #11 4.209 -0.064 0.044 -0.108 3.056 4.075 0.067 H3 #17 O1 #1 3.288 -0.036 0.035 -0.071 -3.133 3.280 0.036 H3 #17 O3 #3 3.006 -0.012 0.124 -0.136 -5.908 3.325 0.035 H3 #17 C4 #7 3.064 0.123 0.319 -0.196 0.990 3.793 0.025 H3 #17 C8 #11 3.285 0.019 0.145 -0.125 1.568 3.793 0.025 H3 #17 C10 #13 3.019 0.077 0.260 -0.183 7.230 3.633 0.027 H3 #17 C11 #14 2.950 0.106 0.311 -0.204 1.013 3.599 0.028 H5 #18 O3 #3 2.766 0.097 0.331 -0.234 -4.810 3.325 0.035 H5 #18 O4 #4 2.475 0.607 1.085 -0.478 -5.364 3.325 0.035 H5 #18 C7 #10 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #18 C8 #11 3.814 -0.025 0.023 -0.047 1.805 3.793 0.025 H5 #18 C9 #12 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H5 #18 C12 #15 2.553 0.857 1.373 -0.516 5.358 3.599 0.028 H5 #18 C13 #16 3.896 -0.023 0.010 -0.033 3.535 3.599 0.028 H7 #19 O1 #1 2.715 0.111 0.359 -0.247 -3.783 3.280 0.036 H7 #19 O4 #4 2.802 0.070 0.285 -0.215 -4.749 3.325 0.035 H7 #19 C2 #5 4.023 -0.022 0.011 -0.033 0.673 3.793 0.025 H7 #19 C4 #7 3.944 -0.023 0.015 -0.038 1.029 3.793 0.025 H7 #19 C5 #8 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025 H7 #19 C9 #12 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025 H7 #19 C13 #16 2.592 0.723 1.192 -0.469 5.280 3.599 0.028 H111 #20 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036 H111 #20 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025 H111 #20 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025 H111 #20 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H112 #21 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036 H112 #21 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025 H112 #21 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025 H112 #21 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H121 #22 C4 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H121 #22 C5 #8 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025 H122 #23 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025 H122 #23 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025 H122 #23 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025 H122 #23 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H131 #24 C6 #9 3.284 0.020 0.145 -0.126 0.000 3.793 0.025 H131 #24 C7 #10 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025 H132 #25 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H132 #25 C6 #9 2.705 0.708 1.145 -0.437 0.000 3.793 0.025 H132 #25 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H132 #25 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022 H114 #26 O2 #2 2.488 0.484 0.917 -0.433 0.000 3.280 0.036 H114 #26 C2 #5 3.431 -0.009 0.086 -0.094 0.000 3.793 0.025 H124 #27 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025 H124 #27 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025 H124 #27 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025 H124 #27 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H134 #28 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H134 #28 C6 #9 2.705 0.707 1.144 -0.437 0.000 3.793 0.025 H134 #28 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H134 #28 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CYANAM01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28 H2 #5 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC% H2 #5 HNC% OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420 H2 #5 0.420 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.48459 Bond Stretching 0.06688 Angle Bending 0.16754 Out-of-Plane Bending 0.00000 Stretch-Bend 0.03115 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00314 vdW Attraction -0.02082 Net vdW -0.01768 Electrostatic -36.73248 RMS gradient = 3.30E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 43 4 0 1.334 1.341 -0.007 0.028 6.947 N1 #1 H1 #4 43 28 0 1.024 1.028 -0.004 0.007 6.265 N1 #1 H2 #5 43 28 0 1.024 1.028 -0.004 0.007 6.265 N2 #2 C1 #3 42 4 0 1.155 1.160 -0.005 0.025 16.582 TOTAL BOND STRAIN ENERGY = 0.0669 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 4 43 28 0 119.603 122.000 -2.397 0.079 0.616 C1 N1 #1 H2 4 43 28 0 119.603 122.000 -2.397 0.079 0.616 H1 N1 #1 H2 28 43 28 0 112.684 112.596 0.088 0.000 0.477 N1 C1 #3 N2 43 4 42 0 179.096 180.000 -0.904 0.010 0.541 TOTAL ANGLE STRAIN ENERGY = 0.1675 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 4 43 28 0 119.603 -2.397 -0.007 0.013 0.300 H1 N1 #1 C1 28 43 4 0 119.603 -2.397 -0.004 0.002 0.100 C1 N1 #1 H2 4 43 28 0 119.603 -2.397 -0.007 0.013 0.300 H2 N1 #1 C1 28 43 4 0 119.603 -2.397 -0.004 0.002 0.100 H1 N1 #1 H2 28 43 28 0 112.684 0.088 -0.004 0.000 0.150 H2 N1 #1 H1 28 43 28 0 112.684 0.088 -0.004 0.000 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0312 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 H2 #5 4 43 28 28 -28.761 0.000 0.000 C1 N1 H2 H1 #4 4 43 28 28 28.761 0.000 0.000 H1 N1 H2 C1 #3 28 43 28 4 -26.964 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.750 -0.018 0.003 -0.021 -36.732 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: CYGUAN01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40 C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1 C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+ H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819 C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000 C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349 C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150 C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400 H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -254.74397 Bond Stretching 2.92304 Angle Bending 9.96296 Out-of-Plane Bending -0.92147 Stretch-Bend 0.81360 Bond Torsion Rotatable Bonds 23.93152 Ring Bonds 2.98527 Total Torsion 26.91679 Nonbonded vdW Repulsion 70.52949 vdW Attraction -38.80751 Net vdW 31.72198 Electrostatic -326.16087 RMS gradient = 2.42E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378 N1 #2 C1 #3 55 1 0 1.480 1.454 0.026 0.221 4.646 N1 #2 C3 #7 55 57 0 1.333 1.319 0.014 0.099 7.227 N1 #2 C6 #12 55 37 0 1.367 1.352 0.015 0.102 6.615 C1 #3 N2 #4 1 40 0 1.441 1.446 -0.005 0.011 4.922 C1 #3 C4 #8 1 1 0 1.531 1.508 0.023 0.161 4.258 C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.186 4.258 N2 #4 C2 #5 40 3 0 1.341 1.370 -0.029 0.400 6.110 N2 #4 H7 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576 C2 #5 N3 #6 3 9 0 1.283 1.290 -0.007 0.036 10.077 C2 #5 N4 #10 3 40 0 1.347 1.370 -0.023 0.254 6.110 N3 #6 C3 #7 9 57 1 1.343 1.345 -0.002 0.002 6.824 C3 #7 N5 #11 57 55 0 1.315 1.319 -0.004 0.007 7.227 C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #8 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #8 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 N4 #10 H8 #25 40 28 0 1.012 1.018 -0.006 0.015 6.576 N4 #10 H9 #26 40 28 0 1.017 1.018 -0.001 0.001 6.576 N5 #11 H10 #27 55 36 0 1.011 1.014 -0.003 0.005 6.744 N5 #11 H11 #28 55 36 0 1.005 1.014 -0.009 0.036 6.744 C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.255 5.573 C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.322 5.573 C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.239 5.573 C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573 C8 #14 H13 #30 37 5 0 1.089 1.084 0.005 0.009 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.139 5.573 C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.218 5.573 C10 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.009 5.306 C11 #17 H15 #32 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 2.9230 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 1 55 57 0 120.369 120.606 -0.237 0.001 0.751 C1 N1 #2 C6 1 55 37 0 120.271 117.035 3.236 0.232 1.032 C3 N1 #2 C6 57 55 37 0 119.359 115.816 3.543 0.298 1.110 N1 C1 #3 N2 55 1 40 0 106.346 105.786 0.560 0.009 1.322 N1 C1 #3 C4 55 1 1 0 110.330 107.604 2.726 0.184 1.150 N1 C1 #3 C5 55 1 1 0 112.577 107.604 4.973 0.602 1.150 N2 C1 #3 C4 40 1 1 0 109.085 108.678 0.407 0.004 1.130 N2 C1 #3 C5 40 1 1 0 107.502 108.678 -1.176 0.035 1.130 C4 C1 #3 C5 1 1 1 0 110.808 109.608 1.200 0.027 0.851 C1 N2 #4 C2 1 40 3 0 120.611 118.319 2.292 0.114 1.007 C1 N2 #4 H7 1 40 28 0 115.803 112.374 3.429 0.173 0.689 C2 N2 #4 H7 3 40 28 0 117.017 114.808 2.209 0.074 0.700 N2 C2 #5 N3 40 3 9 0 122.960 128.078 -5.118 0.502 0.844 N2 C2 #5 N4 40 3 40 0 114.084 117.002 -2.918 0.218 1.146 N3 C2 #5 N4 9 3 40 0 122.897 128.078 -5.181 0.515 0.844 C2 N3 #6 C3 3 9 57 1 117.152 115.780 1.372 0.046 1.125 N1 C3 #7 N3 55 57 9 1 123.039 128.143 -5.104 0.580 0.980 N1 C3 #7 N5 55 57 55 0 123.100 126.476 -3.376 0.219 0.855 N3 C3 #7 N5 9 57 55 1 113.860 128.143 -14.283 4.820 0.980 C1 C4 #8 H1 1 1 5 0 111.667 110.549 1.118 0.017 0.636 C1 C4 #8 H2 1 1 5 0 111.417 110.549 0.868 0.010 0.636 C1 C4 #8 H3 1 1 5 0 111.128 110.549 0.579 0.005 0.636 H1 C4 #8 H2 5 1 5 0 107.549 108.836 -1.287 0.019 0.516 H1 C4 #8 H3 5 1 5 0 107.400 108.836 -1.436 0.024 0.516 H2 C4 #8 H3 5 1 5 0 107.465 108.836 -1.371 0.021 0.516 C1 C5 #9 H4 1 1 5 0 112.039 110.549 1.490 0.031 0.636 C1 C5 #9 H5 1 1 5 0 111.022 110.549 0.473 0.003 0.636 C1 C5 #9 H6 1 1 5 0 111.218 110.549 0.669 0.006 0.636 H4 C5 #9 H5 5 1 5 0 107.222 108.836 -1.614 0.030 0.516 H4 C5 #9 H6 5 1 5 0 107.960 108.836 -0.876 0.009 0.516 H5 C5 #9 H6 5 1 5 0 107.152 108.836 -1.684 0.032 0.516 C2 N4 #10 H8 3 40 28 0 118.282 114.808 3.474 0.181 0.700 C2 N4 #10 H9 3 40 28 0 113.926 114.808 -0.882 0.012 0.700 H8 N4 #10 H9 28 40 28 0 111.171 109.160 2.011 0.049 0.560 C3 N5 #11 H10 57 55 36 0 115.263 119.499 -4.236 0.269 0.663 C3 N5 #11 H11 57 55 36 0 124.261 119.499 4.762 0.319 0.663 H10 N5 #11 H11 36 55 36 0 120.475 117.729 2.746 0.058 0.355 N1 C6 #12 C7 55 37 37 0 121.113 120.163 0.950 0.020 1.002 N1 C6 #12 C11 55 37 37 0 119.911 120.163 -0.252 0.001 1.002 C7 C6 #12 C11 37 37 37 0 118.952 119.977 -1.025 0.016 0.669 C6 C7 #13 C8 37 37 37 0 120.473 119.977 0.496 0.004 0.669 C6 C7 #13 H12 37 37 5 0 120.909 120.571 0.338 0.001 0.563 C8 C7 #13 H12 37 37 5 0 118.609 120.571 -1.962 0.048 0.563 C7 C8 #14 C9 37 37 37 0 119.930 119.977 -0.047 0.000 0.669 C7 C8 #14 H13 37 37 5 0 119.932 120.571 -0.639 0.005 0.563 C9 C8 #14 H13 37 37 5 0 120.138 120.571 -0.433 0.002 0.563 CL1 C9 #15 C8 12 37 37 0 119.872 118.495 1.377 0.039 0.950 CL1 C9 #15 C10 12 37 37 0 119.881 118.495 1.386 0.040 0.950 C8 C9 #15 C10 37 37 37 0 120.246 119.977 0.269 0.001 0.669 C9 C10 #16 C11 37 37 37 0 119.754 119.977 -0.223 0.001 0.669 C9 C10 #16 H14 37 37 5 0 120.250 120.571 -0.321 0.001 0.563 C11 C10 #16 H14 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C6 C11 #17 C10 37 37 37 0 120.638 119.977 0.661 0.006 0.669 C6 C11 #17 H15 37 37 5 0 120.299 120.571 -0.272 0.001 0.563 C10 C11 #17 H15 37 37 5 0 119.055 120.571 -1.516 0.029 0.563 TOTAL ANGLE STRAIN ENERGY = 9.9630 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 1 55 57 0 120.369 -0.237 0.026 -0.003 0.166 C3 N1 #2 C1 57 55 1 0 120.369 -0.237 0.014 -0.002 0.211 C1 N1 #2 C6 1 55 37 0 120.271 3.236 0.026 0.064 0.300 C6 N1 #2 C1 37 55 1 0 120.271 3.236 0.015 0.036 0.300 C3 N1 #2 C6 57 55 37 0 119.359 3.543 0.014 0.037 0.300 C6 N1 #2 C3 37 55 57 0 119.359 3.543 0.015 0.040 0.300 N1 C1 #3 N2 55 1 40 0 106.346 0.560 0.026 0.011 0.300 N2 C1 #3 N1 40 1 55 0 106.346 0.560 -0.005 -0.002 0.300 N1 C1 #3 C4 55 1 1 0 110.330 2.726 0.026 0.054 0.300 C4 C1 #3 N1 1 1 55 0 110.330 2.726 0.023 0.048 0.300 N1 C1 #3 C5 55 1 1 0 112.577 4.973 0.026 0.099 0.300 C5 C1 #3 N1 1 1 55 0 112.577 4.973 0.025 0.095 0.300 N2 C1 #3 C4 40 1 1 0 109.085 0.407 -0.005 -0.002 0.300 C4 C1 #3 N2 1 1 40 0 109.085 0.407 0.023 0.007 0.300 N2 C1 #3 C5 40 1 1 0 107.502 -1.176 -0.005 0.005 0.300 C5 C1 #3 N2 1 1 40 0 107.502 -1.176 0.025 -0.022 0.300 C4 C1 #3 C5 1 1 1 0 110.808 1.200 0.023 0.015 0.206 C5 C1 #3 C4 1 1 1 0 110.808 1.200 0.025 0.016 0.206 C1 N2 #4 C2 1 40 3 0 120.611 2.292 -0.005 -0.009 0.300 C2 N2 #4 C1 3 40 1 0 120.611 2.292 -0.029 -0.051 0.300 C1 N2 #4 H7 1 40 28 0 115.803 3.429 -0.005 -0.011 0.238 H7 N2 #4 C1 28 40 1 0 115.803 3.429 -0.005 -0.004 0.091 C2 N2 #4 H7 3 40 28 0 117.017 2.209 -0.029 -0.037 0.228 H7 N2 #4 C2 28 40 3 0 117.017 2.209 -0.005 -0.003 0.104 N2 C2 #5 N3 40 3 9 0 122.960 -5.118 -0.029 0.098 0.260 N3 C2 #5 N2 9 3 40 0 122.960 -5.118 -0.007 0.061 0.680 N2 C2 #5 N4 40 3 40 0 114.084 -2.918 -0.029 0.104 0.482 N4 C2 #5 N2 40 3 40 0 114.084 -2.918 -0.023 0.083 0.482 N3 C2 #5 N4 9 3 40 0 122.897 -5.181 -0.007 0.062 0.680 N4 C2 #5 N3 40 3 9 0 122.897 -5.181 -0.023 0.079 0.260 C2 N3 #6 C3 3 9 57 2 117.152 1.372 -0.007 -0.007 0.300 C3 N3 #6 C2 57 9 3 2 117.152 1.372 -0.002 -0.002 0.300 N1 C3 #7 N3 55 57 9 1 123.039 -5.104 0.014 -0.054 0.300 N3 C3 #7 N1 9 57 55 1 123.039 -5.104 -0.002 0.008 0.300 N1 C3 #7 N5 55 57 55 0 123.100 -3.376 0.014 -0.015 0.125 N5 C3 #7 N1 55 57 55 0 123.100 -3.376 -0.004 0.004 0.125 N3 C3 #7 N5 9 57 55 1 113.860 -14.283 -0.002 0.023 0.300 N5 C3 #7 N3 55 57 9 1 113.860 -14.283 -0.004 0.039 0.300 C1 C4 #8 H1 1 1 5 0 111.667 1.118 0.023 0.015 0.227 H1 C4 #8 C1 5 1 1 0 111.667 1.118 0.001 0.000 0.070 C1 C4 #8 H2 1 1 5 0 111.417 0.868 0.023 0.012 0.227 H2 C4 #8 C1 5 1 1 0 111.417 0.868 0.003 0.000 0.070 C1 C4 #8 H3 1 1 5 0 111.128 0.579 0.023 0.008 0.227 H3 C4 #8 C1 5 1 1 0 111.128 0.579 0.003 0.000 0.070 H1 C4 #8 H2 5 1 5 0 107.549 -1.287 0.001 0.000 0.115 H2 C4 #8 H1 5 1 5 0 107.549 -1.287 0.003 -0.001 0.115 H1 C4 #8 H3 5 1 5 0 107.400 -1.436 0.001 -0.001 0.115 H3 C4 #8 H1 5 1 5 0 107.400 -1.436 0.003 -0.001 0.115 H2 C4 #8 H3 5 1 5 0 107.465 -1.371 0.003 -0.001 0.115 H3 C4 #8 H2 5 1 5 0 107.465 -1.371 0.003 -0.001 0.115 C1 C5 #9 H4 1 1 5 0 112.039 1.490 0.025 0.021 0.227 H4 C5 #9 C1 5 1 1 0 112.039 1.490 0.002 0.001 0.070 C1 C5 #9 H5 1 1 5 0 111.022 0.473 0.025 0.007 0.227 H5 C5 #9 C1 5 1 1 0 111.022 0.473 0.004 0.000 0.070 C1 C5 #9 H6 1 1 5 0 111.218 0.669 0.025 0.010 0.227 H6 C5 #9 C1 5 1 1 0 111.218 0.669 0.003 0.000 0.070 H4 C5 #9 H5 5 1 5 0 107.222 -1.614 0.002 -0.001 0.115 H5 C5 #9 H4 5 1 5 0 107.222 -1.614 0.004 -0.002 0.115 H4 C5 #9 H6 5 1 5 0 107.960 -0.876 0.002 -0.001 0.115 H6 C5 #9 H4 5 1 5 0 107.960 -0.876 0.003 -0.001 0.115 H5 C5 #9 H6 5 1 5 0 107.152 -1.684 0.004 -0.002 0.115 H6 C5 #9 H5 5 1 5 0 107.152 -1.684 0.003 -0.002 0.115 C2 N4 #10 H8 3 40 28 0 118.282 3.474 -0.023 -0.047 0.228 H8 N4 #10 C2 28 40 3 0 118.282 3.474 -0.006 -0.005 0.104 C2 N4 #10 H9 3 40 28 0 113.926 -0.882 -0.023 0.012 0.228 H9 N4 #10 C2 28 40 3 0 113.926 -0.882 -0.001 0.000 0.104 H8 N4 #10 H9 28 40 28 0 111.171 2.011 -0.006 -0.003 0.094 H9 N4 #10 H8 28 40 28 0 111.171 2.011 -0.001 -0.001 0.094 C3 N5 #11 H10 57 55 36 0 115.263 -4.236 -0.004 0.003 0.080 H10 N5 #11 C3 36 55 57 0 115.263 -4.236 -0.003 0.003 0.093 C3 N5 #11 H11 57 55 36 0 124.261 4.762 -0.004 -0.003 0.080 H11 N5 #11 C3 36 55 57 0 124.261 4.762 -0.009 -0.010 0.093 H10 N5 #11 H11 36 55 36 0 120.475 2.746 -0.003 -0.002 0.106 H11 N5 #11 H10 36 55 36 0 120.475 2.746 -0.009 -0.006 0.106 N1 C6 #12 C7 55 37 37 0 121.113 0.950 0.015 0.011 0.300 C7 C6 #12 N1 37 37 55 0 121.113 0.950 0.026 0.019 0.300 N1 C6 #12 C11 55 37 37 0 119.911 -0.252 0.015 -0.003 0.300 C11 C6 #12 N1 37 37 55 0 119.911 -0.252 0.029 -0.006 0.300 C7 C6 #12 C11 37 37 37 0 118.952 -1.025 0.026 0.027 -0.411 C11 C6 #12 C7 37 37 37 0 118.952 -1.025 0.029 0.031 -0.411 C6 C7 #13 C8 37 37 37 0 120.473 0.496 0.026 -0.013 -0.411 C8 C7 #13 C6 37 37 37 0 120.473 0.496 0.025 -0.013 -0.411 C6 C7 #13 H12 37 37 5 0 120.909 0.338 0.026 0.005 0.250 H12 C7 #13 C6 5 37 37 0 120.909 0.338 0.003 0.001 0.279 C8 C7 #13 H12 37 37 5 0 118.609 -1.962 0.025 -0.031 0.250 H12 C7 #13 C8 5 37 37 0 118.609 -1.962 0.003 -0.004 0.279 C7 C8 #14 C9 37 37 37 0 119.930 -0.047 0.025 0.001 -0.411 C9 C8 #14 C7 37 37 37 0 119.930 -0.047 0.020 0.001 -0.411 C7 C8 #14 H13 37 37 5 0 119.932 -0.639 0.025 -0.010 0.250 H13 C8 #14 C7 5 37 37 0 119.932 -0.639 0.005 -0.002 0.279 C9 C8 #14 H13 37 37 5 0 120.138 -0.433 0.020 -0.005 0.250 H13 C8 #14 C9 5 37 37 0 120.138 -0.433 0.005 -0.001 0.279 CL1 C9 #15 C8 12 37 37 0 119.872 1.377 -0.004 -0.007 0.500 C8 C9 #15 CL1 37 37 12 0 119.872 1.377 0.020 0.020 0.300 CL1 C9 #15 C10 12 37 37 0 119.881 1.386 -0.004 -0.007 0.500 C10 C9 #15 CL1 37 37 12 0 119.881 1.386 0.019 0.020 0.300 C8 C9 #15 C10 37 37 37 0 120.246 0.269 0.020 -0.005 -0.411 C10 C9 #15 C8 37 37 37 0 120.246 0.269 0.019 -0.005 -0.411 C9 C10 #16 C11 37 37 37 0 119.754 -0.223 0.019 0.004 -0.411 C11 C10 #16 C9 37 37 37 0 119.754 -0.223 0.024 0.005 -0.411 C9 C10 #16 H14 37 37 5 0 120.250 -0.321 0.019 -0.004 0.250 H14 C10 #16 C9 5 37 37 0 120.250 -0.321 0.005 -0.001 0.279 C11 C10 #16 H14 37 37 5 0 119.995 -0.576 0.024 -0.009 0.250 H14 C10 #16 C11 5 37 37 0 119.995 -0.576 0.005 -0.002 0.279 C6 C11 #17 C10 37 37 37 0 120.638 0.661 0.029 -0.020 -0.411 C10 C11 #17 C6 37 37 37 0 120.638 0.661 0.024 -0.016 -0.411 C6 C11 #17 H15 37 37 5 0 120.299 -0.272 0.029 -0.005 0.250 H15 C11 #17 C6 5 37 37 0 120.299 -0.272 0.005 -0.001 0.279 C10 C11 #17 H15 37 37 5 0 119.055 -1.516 0.024 -0.023 0.250 H15 C11 #17 C10 5 37 37 0 119.055 -1.516 0.005 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8136 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C6 #12 1 55 57 37 -0.368 0.000 0.020 C1 N1 C6 C3 #7 1 55 37 57 0.367 0.000 0.020 C3 N1 C6 C1 #3 57 55 37 1 -0.364 0.000 0.020 C1 N2 C2 H7 #24 1 40 3 28 -26.117 -0.075 -0.005 C1 N2 H7 C2 #5 1 40 28 3 24.887 -0.068 -0.005 C2 N2 H7 C1 #3 3 40 28 1 -25.168 -0.069 -0.005 N2 C2 N3 N4 #10 40 3 9 40 2.488 0.008 0.057 N2 C2 N4 N3 #6 40 3 40 9 -2.286 0.007 0.057 N3 C2 N4 N2 #4 9 3 40 40 2.486 0.008 0.057 N1 C3 N3 N5 #11 55 57 9 55 0.246 0.000 0.080 N1 C3 N5 N3 #6 55 57 55 9 -0.247 0.000 0.080 N3 C3 N5 N1 #2 9 57 55 55 0.226 0.000 0.080 C2 N4 H8 H9 #26 3 40 28 28 41.597 -0.266 -0.007 C2 N4 H9 H8 #25 3 40 28 28 -39.762 -0.243 -0.007 H8 N4 H9 C2 #5 28 40 28 3 38.825 -0.231 -0.007 C3 N5 H10 H11 #28 57 55 36 36 0.343 0.000 0.020 C3 N5 H11 H10 #27 57 55 36 36 -0.375 0.000 0.020 H10 N5 H11 C3 #7 36 55 36 57 0.360 0.000 0.020 N1 C6 C7 C11 #17 55 37 37 37 -1.560 0.002 0.035 N1 C6 C11 C7 #13 55 37 37 37 1.541 0.002 0.035 C7 C6 C11 N1 #2 37 37 37 55 -1.527 0.002 0.035 C6 C7 C8 H12 #29 37 37 37 5 0.942 0.000 0.015 C6 C7 H12 C8 #14 37 37 5 37 -0.946 0.000 0.015 C8 C7 H12 C6 #12 37 37 5 37 0.925 0.000 0.015 C7 C8 C9 H13 #30 37 37 37 5 0.141 0.000 0.015 C7 C8 H13 C9 #15 37 37 5 37 -0.141 0.000 0.015 C9 C8 H13 C7 #13 37 37 5 37 0.141 0.000 0.015 CL1 C9 C8 C10 #16 12 37 37 37 0.321 0.000 0.035 CL1 C9 C10 C8 #14 12 37 37 37 -0.321 0.000 0.035 C8 C9 C10 CL1 #1 37 37 37 12 0.322 0.000 0.035 C9 C10 C11 H14 #31 37 37 37 5 -0.285 0.000 0.015 C9 C10 H14 C11 #17 37 37 5 37 0.286 0.000 0.015 C11 C10 H14 C9 #15 37 37 5 37 -0.286 0.000 0.015 C6 C11 C10 H15 #32 37 37 37 5 0.881 0.000 0.015 C6 C11 H15 C10 #16 37 37 5 37 -0.878 0.000 0.015 C10 C11 H15 C6 #12 37 37 5 37 0.868 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9215 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C9 #15 C8 #14 C7 12 37 37 37 0 -179.897 0.000 0.000 7.000 0.000 CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.060 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.824 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.506 0.001 0.000 7.000 0.000 N1 C1 #3 N2 #4 C2 55 1 40 3 0 34.996 0.093 0.000 0.000 0.250 N1 C1 #3 N2 #4 H7 55 1 40 28 0 -174.276 0.006 0.000 0.000 0.250 N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.865 0.020 0.000 0.000 0.300 N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.422 0.018 0.000 0.000 0.300 N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.235 0.019 0.000 0.000 0.300 N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.604 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.544 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.328 0.004 0.000 0.000 0.300 N1 C3 #7 N3 #6 C2 55 57 9 3 1 12.942 0.090 0.000 1.800 0.000 N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.581 0.001 0.273 8.025 0.692 N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.834 0.966 0.273 8.025 0.692 N1 C6 #12 C7 #13 C8 55 37 37 37 0 179.052 0.002 0.000 7.000 0.000 N1 C6 #12 C7 #13 H12 55 37 37 5 0 0.150 0.000 0.000 7.000 0.000 N1 C6 #12 C11 #17 C10 55 37 37 37 0 -179.149 0.002 0.000 7.000 0.000 N1 C6 #12 C11 #17 H15 55 37 37 5 0 1.872 0.007 0.000 7.000 0.000 C1 N1 #2 C3 #7 N3 1 55 57 9 0 2.838 0.025 0.000 10.000 0.000 C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.867 0.036 -0.428 12.044 0.000 C1 N1 #2 C6 #12 C7 1 55 37 37 0 79.351 4.636 0.000 4.800 0.000 C1 N1 #2 C6 #12 C11 1 55 37 37 0 -102.449 4.577 0.000 4.800 0.000 C1 N2 #4 C2 #5 N3 1 40 3 9 0 -23.979 0.644 0.000 3.900 0.000 C1 N2 #4 C2 #5 N4 1 40 3 40 0 158.746 0.512 0.000 3.900 0.000 N2 C1 #3 N1 #2 C3 40 1 55 57 0 -24.800 0.000 0.000 0.000 0.000 N2 C1 #3 N1 #2 C6 40 1 55 37 0 154.774 0.000 0.000 0.000 0.000 N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.661 0.008 0.000 0.000 0.300 N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.052 0.007 0.000 0.000 0.300 N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.762 0.008 0.000 0.000 0.300 N2 C1 #3 C5 #9 H4 40 1 1 5 0 177.606 0.001 0.000 0.000 0.300 N2 C1 #3 C5 #9 H5 40 1 1 5 0 57.754 0.001 0.000 0.000 0.300 N2 C1 #3 C5 #9 H6 40 1 1 5 0 -61.462 0.000 0.000 0.000 0.300 N2 C2 #5 N3 #6 C3 40 3 9 57 0 -2.549 0.032 0.000 16.000 0.000 N2 C2 #5 N4 #10 H8 40 3 40 28 0 -40.441 1.669 0.178 3.149 0.778 N2 C2 #5 N4 #10 H9 40 3 40 28 0 -173.865 0.056 0.178 3.149 0.778 C2 N2 #4 C1 #3 C4 3 40 1 1 0 -83.990 0.086 0.000 0.000 0.250 C2 N2 #4 C1 #3 C5 3 40 1 1 0 155.794 0.088 0.000 0.000 0.250 C2 N3 #6 C3 #7 N5 3 9 57 55 1 -167.328 0.087 0.000 1.800 0.000 N3 C2 #5 N2 #4 H7 9 3 40 28 0 -174.366 0.037 1.496 4.369 -0.417 N3 C2 #5 N4 #10 H8 9 3 40 28 0 142.282 1.501 1.496 4.369 -0.417 N3 C2 #5 N4 #10 H9 9 3 40 28 0 8.858 1.196 1.496 4.369 -0.417 N3 C3 #7 N1 #2 C6 9 57 55 37 0 -176.740 0.032 0.000 10.000 0.000 N3 C3 #7 N5 #11 H10 9 57 55 36 2 0.689 0.001 0.000 4.800 0.000 N3 C3 #7 N5 #11 H11 9 57 55 36 2 -178.896 0.002 0.000 4.800 0.000 C3 N1 #2 C1 #3 C4 57 55 1 1 0 93.368 0.000 0.000 0.000 0.000 C3 N1 #2 C1 #3 C5 57 55 1 1 0 -142.275 0.000 0.000 0.000 0.000 C3 N1 #2 C6 #12 C7 57 55 37 37 0 -101.071 4.623 0.000 4.800 0.000 C3 N1 #2 C6 #12 C11 57 55 37 37 0 77.129 4.562 0.000 4.800 0.000 C3 N3 #6 C2 #5 N4 57 9 3 40 0 174.488 0.148 0.000 16.000 0.000 C4 C1 #3 N1 #2 C6 1 1 55 37 0 -87.058 0.000 0.000 0.000 0.000 C4 C1 #3 N2 #4 H7 1 1 40 28 0 66.737 0.008 0.000 0.000 0.250 C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.489 0.029 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.363 -0.012 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.421 0.000 0.639 -0.630 0.264 C5 C1 #3 N1 #2 C6 1 1 55 37 0 37.299 0.000 0.000 0.000 0.000 C5 C1 #3 N2 #4 H7 1 1 40 28 0 -53.479 0.007 0.000 0.000 0.250 C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.502 0.076 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.789 0.001 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.398 -0.051 0.639 -0.630 0.264 N4 C2 #5 N2 #4 H7 40 3 40 28 0 8.359 0.985 0.178 3.149 0.778 N5 C3 #7 N1 #2 C6 55 57 55 37 0 3.555 0.038 0.000 10.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.908 0.000 0.000 7.000 0.000 C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.401 0.000 0.000 7.000 0.000 C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.270 0.001 0.000 7.000 0.000 C7 C6 #12 C11 #17 C10 37 37 37 37 0 -0.910 0.002 0.000 7.000 0.000 C7 C6 #12 C11 #17 H15 37 37 37 5 0 -179.890 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 C11 37 37 37 37 0 0.835 0.001 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.196 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H14 37 37 37 5 0 179.866 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.673 0.004 0.000 7.000 0.000 C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.393 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.568 0.000 0.000 7.000 0.000 C11 C6 #12 C7 #13 H12 37 37 37 5 0 -178.067 0.008 0.000 7.000 0.000 H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.164 0.003 0.000 7.000 0.000 H14 C10 #16 C11 #17 H15 5 37 37 5 0 -0.278 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 26.9168 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -270.507 31.722 70.529 -38.808 -326.161 23.932 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #2 2.667 2.640 4.075 -1.435 -34.928 3.846 0.068 N3 #6 C1 #3 2.818 1.547 2.620 -1.072 -48.534 3.867 0.069 C3 #7 N2 #4 2.627 3.594 5.353 -1.759 -69.340 3.890 0.070 C4 #8 C2 #5 3.156 0.431 1.023 -0.592 0.000 3.961 0.068 C4 #8 N3 #6 3.535 -0.036 0.213 -0.249 0.000 3.867 0.069 C4 #8 C3 #7 3.286 0.150 0.573 -0.423 0.000 3.914 0.068 C5 #9 C2 #5 3.637 -0.039 0.198 -0.237 0.000 3.961 0.068 C5 #9 N3 #6 4.158 -0.059 0.027 -0.086 0.000 3.867 0.069 C5 #9 C3 #7 3.664 -0.053 0.156 -0.208 0.000 3.914 0.068 N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.163 3.791 0.071 N4 #10 C1 #3 3.574 -0.035 0.218 -0.253 -50.155 3.914 0.070 N4 #10 C3 #7 3.507 -0.020 0.255 -0.275 -54.151 3.890 0.070 N4 #10 C4 #8 4.113 -0.064 0.037 -0.101 0.000 3.914 0.070 N5 #11 C1 #3 3.674 -0.064 0.112 -0.176 -43.324 3.819 0.068 N5 #11 N2 #4 3.925 -0.068 0.046 -0.113 51.622 3.791 0.071 N5 #11 C2 #5 3.389 0.016 0.324 -0.308 -30.050 3.846 0.068 C6 #12 CL1 #1 4.521 -0.110 0.044 -0.154 -4.488 4.142 0.136 C6 #12 N2 #4 3.590 0.008 0.308 -0.300 -19.560 4.055 0.068 C6 #12 C2 #5 4.023 -0.066 0.084 -0.150 15.651 4.095 0.067 C6 #12 N3 #6 3.584 -0.006 0.273 -0.278 -15.570 4.015 0.066 C6 #12 C4 #8 3.253 0.411 0.986 -0.575 0.000 4.075 0.067 C6 #12 C5 #9 2.889 2.046 3.274 -1.228 0.000 4.075 0.067 C6 #12 N5 #11 2.724 2.846 4.318 -1.472 -23.639 3.975 0.064 C7 #13 CL1 #1 3.997 -0.130 0.214 -0.344 1.634 4.142 0.136 C7 #13 C1 #3 3.248 0.421 1.001 -0.580 -9.725 4.075 0.067 C7 #13 N2 #4 4.551 -0.049 0.015 -0.064 8.869 4.055 0.068 C7 #13 N3 #6 4.516 -0.047 0.014 -0.061 7.102 4.015 0.066 C7 #13 C3 #7 3.294 0.298 0.807 -0.509 -10.165 4.055 0.066 C7 #13 C4 #8 3.425 0.143 0.555 -0.412 0.000 4.075 0.067 C7 #13 C5 #9 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067 C7 #13 N5 #11 3.512 0.011 0.298 -0.288 10.549 3.975 0.064 C8 #14 N1 #2 3.684 -0.044 0.167 -0.211 6.932 3.975 0.064 C8 #14 C1 #3 4.524 -0.050 0.017 -0.067 -9.351 4.075 0.067 C8 #14 C3 #7 4.516 -0.049 0.016 -0.065 -9.925 4.055 0.066 C8 #14 C5 #9 4.627 -0.045 0.013 -0.058 0.000 4.075 0.067 C8 #14 N5 #11 4.487 -0.045 0.013 -0.058 8.283 3.975 0.064 C9 #15 N1 #2 4.171 -0.059 0.035 -0.094 -9.649 3.975 0.064 C9 #15 C6 #12 2.804 3.831 5.643 -1.812 5.390 4.193 0.068 C10 #16 N1 #2 3.678 -0.043 0.171 -0.213 6.944 3.975 0.064 C10 #16 C1 #3 4.649 -0.044 0.012 -0.056 -9.102 4.075 0.067 C10 #16 C3 #7 4.376 -0.055 0.025 -0.080 -10.239 4.055 0.066 C10 #16 C5 #9 4.424 -0.055 0.023 -0.078 0.000 4.075 0.067 C10 #16 N5 #11 4.252 -0.056 0.027 -0.083 8.736 3.975 0.064 C10 #16 C7 #13 2.793 3.980 5.837 -1.858 1.971 4.193 0.068 C11 #17 CL1 #1 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136 C11 #17 C1 #3 3.420 0.148 0.563 -0.416 -9.244 4.075 0.067 C11 #17 N2 #4 4.328 -0.059 0.029 -0.089 9.319 4.055 0.068 C11 #17 N3 #6 4.323 -0.056 0.025 -0.082 7.416 4.015 0.066 C11 #17 C3 #7 3.098 0.800 1.555 -0.755 -10.796 4.055 0.066 C11 #17 C4 #8 4.487 -0.052 0.019 -0.071 0.000 4.075 0.067 C11 #17 C5 #9 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 C11 #17 N5 #11 3.204 0.334 0.855 -0.521 11.547 3.975 0.064 C11 #17 C8 #14 2.789 4.043 5.921 -1.877 1.974 4.193 0.068 H1 #18 N1 #2 2.827 0.097 0.318 -0.221 0.000 3.409 0.033 H1 #18 N2 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030 H1 #18 C3 #7 3.832 -0.025 0.011 -0.036 0.000 3.563 0.029 H1 #18 C5 #9 2.755 0.331 0.649 -0.317 0.000 3.599 0.028 H1 #18 C6 #12 3.144 0.073 0.239 -0.166 0.000 3.793 0.025 H1 #18 C7 #13 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H1 #18 C8 #14 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H2 #19 N1 #2 2.673 0.271 0.588 -0.317 0.000 3.409 0.033 H2 #19 N2 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030 H2 #19 C2 #5 3.003 0.087 0.276 -0.189 0.000 3.633 0.027 H2 #19 N3 #6 3.164 -0.012 0.106 -0.118 0.000 3.489 0.031 H2 #19 C3 #7 3.077 0.025 0.175 -0.149 0.000 3.563 0.029 H2 #19 C5 #9 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #19 C6 #12 3.570 -0.020 0.053 -0.073 0.000 3.793 0.025 H2 #19 C7 #13 3.651 -0.023 0.040 -0.063 0.000 3.793 0.025 H3 #20 N1 #2 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033 H3 #20 N2 #4 2.646 0.526 0.934 -0.408 0.000 3.563 0.030 H3 #20 C2 #5 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H3 #20 C5 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H4 #21 N1 #2 2.840 0.087 0.302 -0.215 0.000 3.409 0.033 H4 #21 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030 H4 #21 C4 #8 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H4 #21 C6 #12 2.734 0.626 1.035 -0.408 0.000 3.793 0.025 H4 #21 C7 #13 3.161 0.065 0.226 -0.161 0.000 3.793 0.025 H4 #21 C8 #14 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025 H4 #21 C10 #16 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H4 #21 C11 #17 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H4 #21 H1 #18 2.566 0.019 0.131 -0.112 0.000 2.970 0.022 H5 #22 N1 #2 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033 H5 #22 N2 #4 2.646 0.525 0.932 -0.407 0.000 3.563 0.030 H5 #22 C4 #8 2.792 0.272 0.563 -0.291 0.000 3.599 0.028 H5 #22 C6 #12 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #22 H1 #18 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H5 #22 H3 #20 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H6 #23 N1 #2 2.751 0.168 0.432 -0.264 0.000 3.409 0.033 H6 #23 N2 #4 2.679 0.449 0.826 -0.377 0.000 3.563 0.030 H6 #23 C2 #5 3.799 -0.026 0.015 -0.041 0.000 3.633 0.027 H6 #23 C3 #7 3.752 -0.026 0.015 -0.041 0.000 3.563 0.029 H6 #23 C4 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #23 C6 #12 3.032 0.148 0.359 -0.210 0.000 3.793 0.025 H6 #23 C11 #17 3.086 0.107 0.295 -0.188 0.000 3.793 0.025 H7 #24 N1 #2 3.272 -0.034 0.022 -0.056 -20.777 3.146 0.036 H7 #24 C4 #8 2.749 0.073 0.280 -0.207 0.000 3.276 0.033 H7 #24 C5 #9 2.621 0.196 0.477 -0.281 0.000 3.276 0.033 H7 #24 N4 #10 2.378 -0.009 0.053 -0.062 -34.878 2.602 0.017 H7 #24 H3 #20 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 H7 #24 H5 #22 2.431 0.013 0.117 -0.104 0.000 2.792 0.021 H7 #24 H6 #23 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H8 #25 N2 #4 2.503 -0.016 0.028 -0.045 -31.963 2.602 0.017 H8 #25 H7 #24 2.240 0.026 0.144 -0.118 23.203 2.614 0.022 H9 #26 N3 #6 2.465 -0.017 0.029 -0.045 -25.786 2.561 0.018 H10 #27 N1 #2 3.201 -0.035 0.029 -0.064 -23.885 3.146 0.036 H10 #27 C2 #5 3.576 -0.027 0.012 -0.039 22.667 3.299 0.033 H10 #27 N3 #6 2.311 -0.005 0.063 -0.069 -30.896 2.561 0.018 H11 #28 N1 #2 2.625 0.092 0.326 -0.234 -29.030 3.146 0.036 H11 #28 C6 #12 2.483 0.691 1.172 -0.481 20.590 3.403 0.031 H11 #28 C7 #13 3.087 -0.012 0.106 -0.118 -7.146 3.403 0.031 H11 #28 C10 #16 3.569 -0.029 0.017 -0.046 -6.193 3.403 0.031 H11 #28 C11 #17 2.779 0.128 0.362 -0.234 -7.924 3.403 0.031 H12 #29 N1 #2 2.675 0.268 0.583 -0.316 -9.499 3.409 0.033 H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 12.882 3.599 0.028 H12 #29 C3 #7 3.458 -0.028 0.042 -0.070 12.919 3.563 0.029 H12 #29 C4 #8 2.963 0.097 0.295 -0.199 0.000 3.599 0.028 H12 #29 C9 #15 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025 H12 #29 C10 #16 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #29 C11 #17 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H12 #29 H1 #18 2.347 0.157 0.355 -0.198 0.000 2.970 0.022 H12 #29 H2 #19 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022 H13 #30 CL1 #1 2.848 0.601 1.186 -0.585 -2.281 3.713 0.053 H13 #30 C6 #12 3.414 -0.006 0.091 -0.098 3.763 3.793 0.025 H13 #30 C10 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #30 C11 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H13 #30 H12 #29 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H14 #31 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053 H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.759 3.793 0.025 H14 #31 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #31 C8 #14 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H15 #32 N1 #2 2.646 0.317 0.656 -0.339 -9.603 3.409 0.033 H15 #32 C1 #3 3.547 -0.028 0.034 -0.062 11.889 3.599 0.028 H15 #32 C3 #7 3.118 0.013 0.150 -0.137 14.305 3.563 0.029 H15 #32 C5 #9 3.453 -0.026 0.048 -0.074 0.000 3.599 0.028 H15 #32 N5 #11 3.279 -0.031 0.054 -0.084 -11.287 3.409 0.033 H15 #32 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H15 #32 C8 #14 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H15 #32 C9 #15 3.395 -0.003 0.098 -0.101 1.920 3.793 0.025 H15 #32 H6 #23 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022 H15 #32 H14 #31 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DABHAP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3 C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3 N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1 H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5 H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28 H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5 H201 #33 5 H202 #34 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC H201 #33 HC H202 #34 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486 C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439 N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061 H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150 H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000 H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -61.26979 Bond Stretching 2.16650 Angle Bending 16.77954 Out-of-Plane Bending 0.75437 Stretch-Bend 0.36669 Bond Torsion Rotatable Bonds 5.32220 Ring Bonds 0.93177 Total Torsion 6.25396 Nonbonded vdW Repulsion 72.14803 vdW Attraction -37.48184 Net vdW 34.66618 Electrostatic -122.25704 RMS gradient = 2.35E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.243 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.240 5.573 C1 #1 N7 #7 37 40 0 1.399 1.398 0.001 0.000 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.206 5.573 C2 #2 H2 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573 C3 #3 H3 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.194 5.573 C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.200 5.573 C5 #5 H5 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H6 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 N7 #7 H7 #25 40 28 0 1.015 1.018 -0.003 0.003 6.576 N7 #7 H71 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576 S8 #8 O9 #9 18 32 0 1.450 1.450 0.000 0.000 10.748 S8 #8 O10 #10 18 32 0 1.450 1.450 0.000 0.000 10.748 S8 #8 N11 #11 18 9 0 1.619 1.626 -0.007 0.015 4.465 N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.020 10.077 C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.132 4.565 C12 #12 N17 #17 3 40 0 1.371 1.370 0.001 0.000 6.110 C13 #13 C14 #14 2 2 0 1.346 1.333 0.013 0.104 9.505 C13 #13 H13 #27 2 5 0 1.079 1.083 -0.004 0.007 5.170 C14 #14 N15 #15 2 9 1 1.384 1.360 0.024 0.262 6.385 C14 #14 O18 #18 2 6 0 1.391 1.373 0.018 0.123 5.520 N15 #15 C16 #16 9 3 0 1.301 1.290 0.011 0.082 10.077 C16 #16 N17 #17 3 40 0 1.368 1.370 -0.002 0.002 6.110 C16 #16 C20 #20 3 1 0 1.505 1.492 0.013 0.050 4.190 N17 #17 H17 #28 40 28 0 1.011 1.018 -0.007 0.024 6.576 O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047 C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.1665 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.875 119.977 -1.102 0.018 0.669 C2 C1 #1 N7 37 37 40 0 120.119 121.633 -1.514 0.053 1.045 C6 C1 #1 N7 37 37 40 0 120.141 121.633 -1.492 0.052 1.045 C1 C2 #2 C3 37 37 37 0 120.845 119.977 0.868 0.011 0.669 C1 C2 #2 H2 37 37 5 0 120.131 120.571 -0.440 0.002 0.563 C3 C2 #2 H2 37 37 5 0 119.024 120.571 -1.547 0.030 0.563 C2 C3 #3 C4 37 37 37 0 119.284 119.977 -0.693 0.007 0.669 C2 C3 #3 H3 37 37 5 0 119.649 120.571 -0.922 0.011 0.563 C4 C3 #3 H3 37 37 5 0 121.060 120.571 0.489 0.003 0.563 C3 C4 #4 C5 37 37 37 0 120.678 119.977 0.701 0.007 0.669 C3 C4 #4 S8 37 37 18 0 120.188 113.991 6.197 0.829 1.029 C5 C4 #4 S8 37 37 18 0 119.134 113.991 5.143 0.575 1.029 C4 C5 #5 C6 37 37 37 0 119.350 119.977 -0.627 0.006 0.669 C4 C5 #5 H5 37 37 5 0 120.742 120.571 0.171 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.893 120.571 -0.678 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.773 119.977 0.796 0.009 0.669 C1 C6 #6 H6 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C5 C6 #6 H6 37 37 5 0 119.121 120.571 -1.450 0.026 0.563 C1 N7 #7 H7 37 40 28 0 114.149 110.288 3.861 0.211 0.662 C1 N7 #7 H71 37 40 28 0 114.243 110.288 3.955 0.221 0.662 H7 N7 #7 H71 28 40 28 0 112.329 109.160 3.169 0.121 0.560 C4 S8 #8 O9 37 18 32 0 107.540 105.280 2.260 0.165 1.497 C4 S8 #8 O10 37 18 32 0 105.425 105.280 0.145 0.001 1.497 C4 S8 #8 N11 37 18 9 0 104.751 102.378 2.373 0.165 1.358 O9 S8 #8 O10 32 18 32 0 120.009 120.924 -0.915 0.029 1.569 O9 S8 #8 N11 32 18 9 0 109.602 109.945 -0.343 0.004 1.583 O10 S8 #8 N11 32 18 9 0 108.412 109.945 -1.533 0.082 1.583 S8 N11 #11 C12 18 9 3 0 124.357 114.743 9.614 2.278 1.205 N11 C12 #12 C13 9 3 2 1 128.660 122.253 6.407 0.714 0.831 N11 C12 #12 N17 9 3 40 0 117.093 128.078 -10.985 2.404 0.844 C13 C12 #12 N17 2 3 40 1 114.243 123.437 -9.194 1.794 0.910 C12 C13 #13 C14 3 2 2 1 117.464 111.297 6.167 0.435 0.545 C12 C13 #13 H13 3 2 5 1 121.937 117.291 4.646 0.223 0.487 C14 C13 #13 H13 2 2 5 0 120.597 121.004 -0.407 0.002 0.535 C13 C14 #14 N15 2 2 9 1 124.883 123.536 1.347 0.038 0.960 C13 C14 #14 O18 2 2 6 0 115.755 121.267 -5.512 0.773 1.117 N15 C14 #14 O18 9 2 6 1 119.362 120.520 -1.158 0.036 1.214 C14 N15 #15 C16 2 9 3 1 117.067 109.856 7.211 1.344 1.242 N15 C16 #16 N17 9 3 40 0 122.772 128.078 -5.306 0.540 0.844 N15 C16 #16 C20 9 3 1 0 118.899 119.788 -0.889 0.017 0.978 N17 C16 #16 C20 40 3 1 0 118.327 118.457 -0.130 0.000 0.979 C12 N17 #17 C16 3 40 3 0 123.558 128.240 -4.682 0.438 0.883 C12 N17 #17 H17 3 40 28 0 116.420 114.808 1.612 0.039 0.700 C16 N17 #17 H17 3 40 28 0 120.020 114.808 5.212 0.402 0.700 C14 O18 #18 C19 2 6 1 0 114.324 103.614 10.710 2.250 0.967 O18 C19 #19 H19 6 1 5 0 111.076 108.577 2.499 0.105 0.781 O18 C19 #19 H191 6 1 5 0 107.813 108.577 -0.764 0.010 0.781 O18 C19 #19 H192 6 1 5 0 111.123 108.577 2.546 0.109 0.781 H19 C19 #19 H191 5 1 5 0 107.824 108.836 -1.012 0.012 0.516 H19 C19 #19 H192 5 1 5 0 110.989 108.836 2.153 0.052 0.516 H191 C19 #19 H192 5 1 5 0 107.849 108.836 -0.987 0.011 0.516 C16 C20 #20 H20 3 1 5 0 110.737 108.385 2.352 0.078 0.650 C16 C20 #20 H201 3 1 5 0 109.485 108.385 1.100 0.017 0.650 C16 C20 #20 H202 3 1 5 0 109.256 108.385 0.871 0.011 0.650 H20 C20 #20 H201 5 1 5 0 109.142 108.836 0.306 0.001 0.516 H20 C20 #20 H202 5 1 5 0 109.160 108.836 0.324 0.001 0.516 H201 C20 #20 H202 5 1 5 0 109.034 108.836 0.198 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 16.7795 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.875 -1.102 0.025 0.029 -0.411 C6 C1 #1 C2 37 37 37 0 118.875 -1.102 0.025 0.029 -0.411 C2 C1 #1 N7 37 37 40 0 120.119 -1.514 0.025 -0.041 0.429 N7 C1 #1 C2 40 37 37 0 120.119 -1.514 0.001 -0.002 0.901 C6 C1 #1 N7 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429 N7 C1 #1 C6 40 37 37 0 120.141 -1.492 0.001 -0.002 0.901 C1 C2 #2 C3 37 37 37 0 120.845 0.868 0.025 -0.023 -0.411 C3 C2 #2 C1 37 37 37 0 120.845 0.868 0.023 -0.021 -0.411 C1 C2 #2 H2 37 37 5 0 120.131 -0.440 0.025 -0.007 0.250 H2 C2 #2 C1 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 119.024 -1.547 0.023 -0.023 0.250 H2 C2 #2 C3 5 37 37 0 119.024 -1.547 0.003 -0.004 0.279 C2 C3 #3 C4 37 37 37 0 119.284 -0.693 0.023 0.017 -0.411 C4 C3 #3 C2 37 37 37 0 119.284 -0.693 0.021 0.015 -0.411 C2 C3 #3 H3 37 37 5 0 119.649 -0.922 0.023 -0.013 0.250 H3 C3 #3 C2 5 37 37 0 119.649 -0.922 0.004 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 121.060 0.489 0.021 0.007 0.250 H3 C3 #3 C4 5 37 37 0 121.060 0.489 0.004 0.001 0.279 C3 C4 #4 C5 37 37 37 0 120.678 0.701 0.021 -0.016 -0.411 C5 C4 #4 C3 37 37 37 0 120.678 0.701 0.023 -0.016 -0.411 C3 C4 #4 S8 37 37 18 0 120.188 6.197 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.188 6.197 0.013 0.103 0.500 C5 C4 #4 S8 37 37 18 0 119.134 5.143 0.023 0.087 0.300 S8 C4 #4 C5 18 37 37 0 119.134 5.143 0.013 0.086 0.500 C4 C5 #5 C6 37 37 37 0 119.350 -0.627 0.023 0.015 -0.411 C6 C5 #5 C4 37 37 37 0 119.350 -0.627 0.023 0.015 -0.411 C4 C5 #5 H5 37 37 5 0 120.742 0.171 0.023 0.002 0.250 H5 C5 #5 C4 5 37 37 0 120.742 0.171 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.893 -0.678 0.023 -0.010 0.250 H5 C5 #5 C6 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279 C1 C6 #6 C5 37 37 37 0 120.773 0.796 0.025 -0.021 -0.411 C5 C6 #6 C1 37 37 37 0 120.773 0.796 0.023 -0.019 -0.411 C1 C6 #6 H6 37 37 5 0 120.105 -0.466 0.025 -0.007 0.250 H6 C6 #6 C1 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.121 -1.450 0.023 -0.021 0.250 H6 C6 #6 C5 5 37 37 0 119.121 -1.450 0.003 -0.003 0.279 C1 N7 #7 H7 37 40 28 0 114.149 3.861 0.001 0.002 0.423 H7 N7 #7 C1 28 40 37 0 114.149 3.861 -0.003 -0.005 0.186 C1 N7 #7 H71 37 40 28 0 114.243 3.955 0.001 0.002 0.423 H71 N7 #7 C1 28 40 37 0 114.243 3.955 -0.003 -0.005 0.186 H7 N7 #7 H71 28 40 28 0 112.329 3.169 -0.003 -0.002 0.094 H71 N7 #7 H7 28 40 28 0 112.329 3.169 -0.003 -0.002 0.094 C4 S8 #8 O9 37 18 32 0 107.540 2.260 0.013 0.023 0.300 O9 S8 #8 C4 32 18 37 0 107.540 2.260 0.000 0.001 0.300 C4 S8 #8 O10 37 18 32 0 105.425 0.145 0.013 0.001 0.300 O10 S8 #8 C4 32 18 37 0 105.425 0.145 0.000 0.000 0.300 C4 S8 #8 N11 37 18 9 0 104.751 2.373 0.013 0.024 0.300 N11 S8 #8 C4 9 18 37 0 104.751 2.373 -0.007 -0.012 0.300 O9 S8 #8 O10 32 18 32 0 120.009 -0.915 0.000 0.000 0.404 O10 S8 #8 O9 32 18 32 0 120.009 -0.915 0.000 0.000 0.404 O9 S8 #8 N11 32 18 9 0 109.602 -0.343 0.000 0.000 0.300 N11 S8 #8 O9 9 18 32 0 109.602 -0.343 -0.007 0.002 0.300 O10 S8 #8 N11 32 18 9 0 108.412 -1.533 0.000 0.000 0.300 N11 S8 #8 O10 9 18 32 0 108.412 -1.533 -0.007 0.008 0.300 S8 N11 #11 C12 18 9 3 0 124.357 9.614 -0.007 -0.082 0.500 C12 N11 #11 S8 3 9 18 0 124.357 9.614 0.005 0.038 0.300 N11 C12 #12 C13 9 3 2 1 128.660 6.407 0.005 0.052 0.610 C13 C12 #12 N11 2 3 9 1 128.660 6.407 0.020 0.075 0.227 N11 C12 #12 N17 9 3 40 0 117.093 -10.985 0.005 -0.099 0.680 N17 C12 #12 N11 40 3 9 0 117.093 -10.985 0.001 -0.004 0.260 C13 C12 #12 N17 2 3 40 1 114.243 -9.194 0.020 -0.142 0.300 N17 C12 #12 C13 40 3 2 1 114.243 -9.194 0.001 -0.004 0.300 C12 C13 #13 C14 3 2 2 2 117.464 6.167 0.020 0.036 0.112 C14 C13 #13 C12 2 2 3 2 117.464 6.167 0.013 0.030 0.155 C12 C13 #13 H13 3 2 5 1 121.937 4.646 0.020 0.063 0.264 H13 C13 #13 C12 5 2 3 1 121.937 4.646 -0.004 -0.008 0.156 C14 C13 #13 H13 2 2 5 0 120.597 -0.407 0.013 -0.003 0.207 H13 C13 #13 C14 5 2 2 0 120.597 -0.407 -0.004 0.001 0.157 C13 C14 #14 N15 2 2 9 2 124.883 1.347 0.013 0.013 0.300 N15 C14 #14 C13 9 2 2 2 124.883 1.347 0.024 0.025 0.300 C13 C14 #14 O18 2 2 6 0 115.755 -5.512 0.013 -0.020 0.118 O18 C14 #14 C13 6 2 2 0 115.755 -5.512 0.018 -0.143 0.576 N15 C14 #14 O18 9 2 6 2 119.362 -1.158 0.024 -0.021 0.300 O18 C14 #14 N15 6 2 9 2 119.362 -1.158 0.018 -0.016 0.300 C14 N15 #15 C16 2 9 3 1 117.067 7.211 0.024 0.133 0.300 C16 N15 #15 C14 3 9 2 1 117.067 7.211 0.011 0.059 0.300 N15 C16 #16 N17 9 3 40 0 122.772 -5.306 0.011 -0.098 0.680 N17 C16 #16 N15 40 3 9 0 122.772 -5.306 -0.002 0.008 0.260 N15 C16 #16 C20 9 3 1 0 118.899 -0.889 0.011 -0.007 0.300 C20 C16 #16 N15 1 3 9 0 118.899 -0.889 0.013 -0.009 0.300 N17 C16 #16 C20 40 3 1 0 118.327 -0.130 -0.002 0.000 0.300 C20 C16 #16 N17 1 3 40 0 118.327 -0.130 0.013 -0.001 0.300 C12 N17 #17 C16 3 40 3 0 123.558 -4.682 0.001 -0.002 0.300 C16 N17 #17 C12 3 40 3 0 123.558 -4.682 -0.002 0.008 0.300 C12 N17 #17 H17 3 40 28 0 116.420 1.612 0.001 0.000 0.228 H17 N17 #17 C12 28 40 3 0 116.420 1.612 -0.007 -0.003 0.104 C16 N17 #17 H17 3 40 28 0 120.020 5.212 -0.002 -0.007 0.228 H17 N17 #17 C16 28 40 3 0 120.020 5.212 -0.007 -0.010 0.104 C14 O18 #18 C19 2 6 1 0 114.324 10.710 0.018 0.181 0.375 C19 O18 #18 C14 1 6 2 0 114.324 10.710 0.006 0.024 0.157 O18 C19 #19 H19 6 1 5 0 111.076 2.499 0.006 0.016 0.436 H19 C19 #19 O18 5 1 6 0 111.076 2.499 0.002 0.000 0.013 O18 C19 #19 H191 6 1 5 0 107.813 -0.764 0.006 -0.005 0.436 H191 C19 #19 O18 5 1 6 0 107.813 -0.764 0.001 0.000 0.013 O18 C19 #19 H192 6 1 5 0 111.123 2.546 0.006 0.016 0.436 H192 C19 #19 O18 5 1 6 0 111.123 2.546 0.002 0.000 0.013 H19 C19 #19 H191 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115 H191 C19 #19 H19 5 1 5 0 107.824 -1.012 0.001 0.000 0.115 H19 C19 #19 H192 5 1 5 0 110.989 2.153 0.002 0.001 0.115 H192 C19 #19 H19 5 1 5 0 110.989 2.153 0.002 0.001 0.115 H191 C19 #19 H192 5 1 5 0 107.849 -0.987 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 107.849 -0.987 0.002 -0.001 0.115 C16 C20 #20 H20 3 1 5 0 110.737 2.352 0.013 0.012 0.157 H20 C20 #20 C16 5 1 3 0 110.737 2.352 0.000 0.000 0.115 C16 C20 #20 H201 3 1 5 0 109.485 1.100 0.013 0.006 0.157 H201 C20 #20 C16 5 1 3 0 109.485 1.100 0.001 0.000 0.115 C16 C20 #20 H202 3 1 5 0 109.256 0.871 0.013 0.004 0.157 H202 C20 #20 C16 5 1 3 0 109.256 0.871 0.001 0.000 0.115 H20 C20 #20 H201 5 1 5 0 109.142 0.306 0.000 0.000 0.115 H201 C20 #20 H20 5 1 5 0 109.142 0.306 0.001 0.000 0.115 H20 C20 #20 H202 5 1 5 0 109.160 0.324 0.000 0.000 0.115 H202 C20 #20 H20 5 1 5 0 109.160 0.324 0.001 0.000 0.115 H201 C20 #20 H202 5 1 5 0 109.034 0.198 0.001 0.000 0.115 H202 C20 #20 H201 5 1 5 0 109.034 0.198 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3667 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N7 #7 37 37 37 40 9.181 0.085 0.046 C2 C1 N7 C6 #6 37 37 40 37 -9.295 0.087 0.046 C6 C1 N7 C2 #2 37 37 40 37 9.297 0.087 0.046 C1 C2 C3 H2 #21 37 37 37 5 -0.061 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.061 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.060 0.000 0.015 C2 C3 C4 H3 #22 37 37 37 5 -0.808 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.811 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.823 0.000 0.015 C3 C4 C5 S8 #8 37 37 37 18 0.000 0.000 0.035 C3 C4 S8 C5 #5 37 37 18 37 0.000 0.000 0.035 C5 C4 S8 C3 #3 37 37 18 37 0.000 0.000 0.035 C4 C5 C6 H5 #23 37 37 37 5 -1.238 0.001 0.015 C4 C5 H5 C6 #6 37 37 5 37 1.255 0.001 0.015 C6 C5 H5 C4 #4 37 37 5 37 -1.244 0.001 0.015 C1 C6 C5 H6 #24 37 37 37 5 0.204 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.202 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.200 0.000 0.015 C1 N7 H7 H71 #26 37 40 28 28 43.330 0.165 0.004 C1 N7 H71 H7 #25 37 40 28 28 -43.370 0.165 0.004 H7 N7 H71 C1 #1 28 40 28 37 42.602 0.159 0.004 N11 C12 C13 N17 #17 9 3 2 40 -0.592 0.001 0.130 N11 C12 N17 C13 #13 9 3 40 2 0.520 0.001 0.130 C13 C12 N17 N11 #11 2 3 40 9 -0.507 0.001 0.130 C12 C13 C14 H13 #27 3 2 2 5 -0.474 0.000 0.012 C12 C13 H13 C14 #14 3 2 5 2 0.496 0.000 0.012 C14 C13 H13 C12 #12 2 2 5 3 -0.489 0.000 0.012 C13 C14 N15 O18 #18 2 2 9 6 0.000 0.000 0.020 C13 C14 O18 N15 #15 2 2 6 9 0.000 0.000 0.020 N15 C14 O18 C13 #13 9 2 6 2 0.000 0.000 0.020 N15 C16 N17 C20 #20 9 3 40 1 0.432 0.001 0.130 N15 C16 C20 N17 #17 9 3 1 40 -0.415 0.000 0.130 N17 C16 C20 N15 #15 40 3 1 9 0.412 0.000 0.130 C12 N17 C16 H17 #28 3 40 3 28 0.423 0.000 -0.005 C12 N17 H17 C16 #16 3 40 28 3 -0.393 0.000 -0.005 C16 N17 H17 C12 #12 3 40 28 3 0.407 0.000 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7544 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.927 0.008 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.003 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -2.007 0.009 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.421 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 4.953 0.052 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 -174.811 0.057 0.000 7.000 0.000 C2 C1 #1 N7 #7 H7 37 37 40 28 0 -29.644 3.020 0.715 2.628 3.355 C2 C1 #1 N7 #7 H71 37 37 40 28 0 -160.831 1.079 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.111 0.003 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.832 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.915 0.051 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 -174.286 0.069 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.071 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 177.489 0.013 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 13.817 -0.759 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -115.332 -1.439 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 9 0 130.372 -0.975 0.000 -1.200 -0.300 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -178.004 0.008 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 177.760 0.011 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.489 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -177.946 0.009 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.126 -0.135 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.725 -0.922 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.571 -0.717 0.000 -1.200 -0.300 C5 C6 #6 C1 #1 N7 37 37 37 40 0 174.322 0.069 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 175.014 0.053 0.000 7.000 0.000 C6 C1 #1 N7 #7 H7 37 37 40 28 0 161.120 1.049 0.715 2.628 3.355 C6 C1 #1 N7 #7 H71 37 37 40 28 0 29.933 3.005 0.715 2.628 3.355 C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.872 0.003 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 5.643 0.068 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 -5.443 0.063 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 2.112 0.010 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 -2.568 0.014 0.000 7.000 0.000 S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.659 0.002 0.000 16.000 0.000 S8 N11 #11 C12 #12 N17 18 9 3 40 0 179.994 0.000 0.000 16.000 0.000 O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.636 0.000 0.000 0.000 0.000 O10 S8 #8 N11 #11 C12 32 18 9 3 0 178.331 0.000 0.000 0.000 0.000 N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.357 0.002 0.296 1.514 0.481 N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.203 -0.756 -0.290 1.519 -0.470 N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.515 0.003 0.000 3.900 0.000 N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.957 1.085 1.496 4.369 -0.417 C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.213 0.000 0.000 12.000 0.000 C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.776 0.000 0.000 12.000 0.000 C12 N17 #17 C16 #16 N15 3 40 3 9 0 0.027 0.000 0.000 3.900 0.000 C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.537 0.000 0.000 3.900 0.000 C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.915 0.001 0.000 3.600 0.000 C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.613 0.002 0.000 3.600 0.000 C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.744 0.000 0.000 1.800 0.000 C13 C14 #14 O18 #18 C19 2 2 6 1 0 -176.181 0.005 -1.953 3.953 -1.055 C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.994 0.001 0.000 2.500 0.000 C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.879 0.004 0.000 16.000 0.000 C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.614 0.001 0.000 16.000 0.000 C14 O18 #18 C19 #19 H19 2 6 1 5 0 -63.261 0.002 0.000 0.000 0.306 C14 O18 #18 C19 #19 H191 2 6 1 5 0 178.809 0.000 0.000 0.000 0.306 C14 O18 #18 C19 #19 H192 2 6 1 5 0 60.822 0.000 0.000 0.000 0.306 N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.235 0.002 0.000 12.000 0.000 N15 C14 #14 O18 #18 C19 9 2 6 1 2 3.829 0.016 0.000 3.600 0.000 N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.539 0.000 1.496 4.369 -0.417 N15 C16 #16 C20 #20 H20 9 3 1 5 0 -4.583 0.298 0.000 0.400 0.300 N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.974 0.564 0.000 0.400 0.300 N15 C16 #16 C20 #20 H202 9 3 1 5 0 115.683 0.621 0.000 0.400 0.300 C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.267 0.000 0.000 1.800 0.000 N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.447 0.002 0.000 2.500 0.000 N17 C16 #16 C20 #20 H20 40 3 1 5 0 175.888 0.006 0.000 0.400 0.300 N17 C16 #16 C20 #20 H201 40 3 1 5 0 55.497 0.276 0.000 0.400 0.300 N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.847 0.325 0.000 0.400 0.300 O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.775 0.002 0.000 12.000 0.000 C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.951 0.001 0.000 3.900 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 1.066 0.002 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.813 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.2540 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.269 34.666 72.148 -37.482 -122.257 5.322 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068 C5 #5 C2 #2 2.792 4.005 5.870 -1.866 1.972 4.193 0.068 C6 #6 C3 #3 2.793 3.981 5.839 -1.858 1.971 4.193 0.068 N7 #7 C3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 N7 #7 C4 #4 4.191 -0.065 0.044 -0.109 0.634 4.055 0.068 N7 #7 C5 #5 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068 S8 #8 C1 #1 4.580 -0.097 0.032 -0.129 10.736 4.100 0.133 S8 #8 C2 #2 4.058 -0.133 0.152 -0.285 -13.612 4.100 0.133 S8 #8 C6 #6 4.050 -0.133 0.156 -0.289 -13.641 4.100 0.133 O9 #9 C2 #2 4.333 -0.051 0.020 -0.071 7.388 3.955 0.064 O9 #9 C3 #3 2.944 1.107 1.977 -0.870 8.111 3.955 0.064 O9 #9 C5 #5 3.884 -0.064 0.081 -0.145 6.172 3.955 0.064 O10 #10 C3 #3 3.618 -0.034 0.196 -0.230 6.620 3.955 0.064 O10 #10 C5 #5 3.178 0.354 0.887 -0.532 7.522 3.955 0.064 O10 #10 C6 #6 4.481 -0.044 0.013 -0.057 7.146 3.955 0.064 N11 #11 C3 #3 3.840 -0.061 0.117 -0.178 6.127 4.015 0.066 N11 #11 C5 #5 3.119 0.631 1.313 -0.682 7.520 4.015 0.066 N11 #11 C6 #6 4.434 -0.051 0.018 -0.069 7.088 4.015 0.066 C12 #12 C3 #3 4.163 -0.066 0.054 -0.120 -5.741 4.095 0.067 C12 #12 C4 #4 3.269 0.412 0.989 -0.577 -0.328 4.095 0.067 C12 #12 C5 #5 3.674 -0.013 0.259 -0.271 -6.495 4.095 0.067 C12 #12 O9 #9 3.002 0.549 1.204 -0.654 -25.754 3.823 0.068 C12 #12 O10 #10 3.723 -0.067 0.096 -0.162 -20.835 3.823 0.068 C13 #13 C2 #2 4.724 -0.048 0.014 -0.062 1.415 4.193 0.068 C13 #13 C3 #3 3.827 -0.033 0.213 -0.246 1.742 4.193 0.068 C13 #13 C4 #4 3.427 0.271 0.773 -0.502 0.117 4.193 0.068 C13 #13 C5 #5 4.082 -0.066 0.095 -0.162 1.635 4.193 0.068 C13 #13 S8 #8 3.144 1.537 3.029 -1.491 -15.829 4.100 0.133 C13 #13 O9 #9 3.019 0.790 1.531 -0.740 9.537 3.955 0.064 C13 #13 O10 #10 4.538 -0.041 0.011 -0.052 6.379 3.955 0.064 C14 #14 C4 #4 4.644 -0.051 0.018 -0.069 -0.158 4.193 0.068 C14 #14 S8 #8 4.480 -0.107 0.042 -0.149 27.182 4.100 0.133 C14 #14 O9 #9 4.301 -0.053 0.022 -0.074 -12.289 3.955 0.064 C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.616 4.015 0.066 N15 #15 N11 #11 4.117 -0.059 0.025 -0.084 31.570 3.789 0.072 N15 #15 C12 #12 2.830 1.585 2.669 -1.084 -26.079 3.892 0.069 C16 #16 N11 #11 3.555 -0.034 0.215 -0.249 -19.351 3.892 0.069 C16 #16 C13 #13 2.746 3.678 5.436 -1.757 -5.302 4.095 0.067 N17 #17 C4 #4 4.476 -0.052 0.019 -0.071 0.330 4.055 0.068 N17 #17 C5 #5 4.586 -0.047 0.014 -0.060 5.372 4.055 0.068 N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.214 3.945 0.138 N17 #17 O9 #9 4.309 -0.047 0.012 -0.060 24.759 3.767 0.072 N17 #17 C14 #14 2.672 4.419 6.410 -1.992 -11.330 4.055 0.068 O18 #18 C12 #12 3.684 -0.065 0.099 -0.164 -11.553 3.799 0.067 O18 #18 C16 #16 3.562 -0.053 0.151 -0.205 -10.798 3.799 0.067 O18 #18 N17 #17 4.063 -0.058 0.024 -0.083 14.398 3.742 0.071 C19 #19 C13 #13 3.585 0.019 0.325 -0.306 -2.601 4.075 0.067 C19 #19 N15 #15 2.659 2.960 4.513 -1.553 -15.985 3.867 0.069 C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.182 3.961 0.068 C20 #20 C12 #12 3.761 -0.060 0.130 -0.190 1.936 3.961 0.068 C20 #20 C13 #13 4.251 -0.062 0.039 -0.101 -0.639 4.075 0.067 C20 #20 C14 #14 3.684 -0.022 0.235 -0.257 1.008 4.075 0.067 H2 #21 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #21 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #21 C6 #6 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H2 #21 N7 #7 2.663 0.485 0.877 -0.392 -12.395 3.563 0.030 H3 #22 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H3 #22 C5 #5 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H3 #22 C6 #6 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #22 S8 #8 2.918 0.316 0.773 -0.458 18.843 3.643 0.054 H3 #22 O9 #9 2.561 0.447 0.853 -0.407 -12.402 3.368 0.034 H3 #22 C13 #13 3.913 -0.024 0.016 -0.040 -1.705 3.793 0.025 H3 #22 H2 #21 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H5 #23 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #23 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #23 C3 #3 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H5 #23 S8 #8 2.889 0.374 0.862 -0.488 19.028 3.643 0.054 H5 #23 O10 #10 3.040 -0.011 0.123 -0.134 -10.477 3.368 0.034 H5 #23 N11 #11 2.875 0.106 0.325 -0.219 -10.866 3.489 0.031 H5 #23 C12 #12 3.575 -0.027 0.034 -0.061 6.672 3.633 0.027 H6 #24 C2 #2 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #24 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #24 C4 #4 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H6 #24 N7 #7 2.662 0.486 0.879 -0.392 -12.396 3.563 0.030 H6 #24 H5 #23 2.468 0.061 0.204 -0.144 2.226 2.970 0.022 H7 #25 C2 #2 2.589 0.402 0.770 -0.368 -5.662 3.403 0.031 H7 #25 C6 #6 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031 H7 #25 H2 #21 2.423 0.015 0.121 -0.106 8.057 2.792 0.021 H71 #26 C2 #2 3.283 -0.030 0.050 -0.079 -4.484 3.403 0.031 H71 #26 C6 #6 2.592 0.396 0.761 -0.365 -5.656 3.403 0.031 H71 #26 H6 #24 2.427 0.014 0.119 -0.105 8.045 2.792 0.021 H13 #27 C2 #2 4.035 -0.022 0.011 -0.033 -1.829 3.793 0.025 H13 #27 C3 #3 3.080 0.112 0.302 -0.190 -2.387 3.793 0.025 H13 #27 C4 #4 3.017 0.161 0.378 -0.217 -0.146 3.793 0.025 H13 #27 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025 H13 #27 S8 #8 2.906 0.339 0.809 -0.470 25.225 3.643 0.054 H13 #27 O9 #9 2.467 0.725 1.242 -0.517 -12.866 3.368 0.034 H13 #27 N11 #11 2.870 0.109 0.331 -0.222 -8.162 3.489 0.031 H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.748 3.489 0.031 H13 #27 C16 #16 3.824 -0.025 0.014 -0.039 5.645 3.633 0.027 H13 #27 N17 #17 3.400 -0.027 0.054 -0.081 -5.414 3.563 0.030 H13 #27 O18 #18 2.520 0.478 0.903 -0.425 -5.185 3.325 0.035 H13 #27 H3 #22 2.975 -0.022 0.021 -0.043 2.470 2.970 0.022 H17 #28 N11 #11 2.423 -0.015 0.036 -0.051 -25.699 2.561 0.018 H17 #28 C13 #13 3.321 -0.031 0.043 -0.073 -4.007 3.403 0.031 H17 #28 C14 #14 3.683 -0.026 0.011 -0.037 8.813 3.403 0.031 H17 #28 C20 #20 2.626 0.189 0.467 -0.278 2.271 3.276 0.033 H19 #29 C13 #13 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H19 #29 C14 #14 2.683 0.774 1.234 -0.460 0.000 3.793 0.025 H19 #29 N15 #15 2.619 0.478 0.877 -0.399 0.000 3.489 0.031 H19 #29 C16 #16 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H191 #30 C14 #14 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H191 #30 N15 #15 3.745 -0.027 0.012 -0.039 0.000 3.489 0.031 H192 #31 C13 #13 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 H192 #31 C14 #14 2.666 0.832 1.311 -0.479 0.000 3.793 0.025 H192 #31 N15 #15 2.640 0.430 0.809 -0.379 0.000 3.489 0.031 H192 #31 C16 #16 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027 H20 #32 C14 #14 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025 H20 #32 N15 #15 2.525 0.756 1.261 -0.504 0.000 3.489 0.031 H20 #32 N17 #17 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030 H201 #33 N15 #15 3.154 -0.011 0.110 -0.120 0.000 3.489 0.031 H201 #33 N17 #17 2.730 0.347 0.681 -0.334 0.000 3.563 0.030 H201 #33 H17 #28 2.616 -0.017 0.048 -0.065 0.000 2.792 0.021 H202 #34 N15 #15 3.099 0.001 0.136 -0.135 0.000 3.489 0.031 H202 #34 N17 #17 2.783 0.261 0.556 -0.295 0.000 3.563 0.030 H202 #34 H17 #28 2.723 -0.021 0.029 -0.050 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DABLIB RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11 F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22 C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5 C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5 H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232 F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195 C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100 C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000 H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000 F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000 C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000 C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000 H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.78636 Bond Stretching 0.92303 Angle Bending 7.79435 Out-of-Plane Bending 0.00000 Stretch-Bend -0.70921 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 14.50129 Total Torsion 14.50129 Nonbonded vdW Repulsion 19.71748 vdW Attraction -14.03975 Net vdW 5.67773 Electrostatic -28.97355 RMS gradient = 2.23E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 1 0 1.494 1.482 0.012 0.042 4.286 C1 #1 C3 #3 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1 #1 H1 #6 22 5 0 1.083 1.082 0.001 0.001 5.191 C1 #1 C1B #8 22 22 0 1.520 1.499 0.021 0.117 3.969 C2 #2 H2 #7 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #2 C1J #9 1 22 0 1.494 1.482 0.012 0.042 4.286 C2 #2 H2J #10 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 F1 #4 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3 #3 F2 #5 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3 #3 C1B #8 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1B #8 C2H #11 22 1 0 1.494 1.482 0.012 0.042 4.286 C1B #8 H1B #12 22 5 0 1.083 1.082 0.001 0.001 5.191 C1J #9 C1H #13 22 22 0 1.520 1.499 0.021 0.117 3.969 C1J #9 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1J #9 H1J #15 22 5 0 1.083 1.082 0.001 0.001 5.191 C2H #11 C1H #13 1 22 0 1.494 1.482 0.012 0.042 4.286 C2H #11 H2H #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C2H #11 H2B #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C1H #13 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1H #13 H1H #18 22 5 0 1.083 1.082 0.001 0.001 5.191 C3H #14 F1H #19 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3H #14 F2H #20 22 11 0 1.375 1.389 -0.014 0.074 5.296 TOTAL BOND STRAIN ENERGY = 0.9230 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 22 22 0 119.283 118.246 1.037 0.020 0.871 C2 C1 #1 H1 1 22 5 0 111.994 111.788 0.206 0.001 0.604 C2 C1 #1 C1B 1 22 22 0 122.339 118.246 4.093 0.311 0.871 C3 C1 #1 H1 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C3 C1 #1 C1B 22 22 22 3 59.243 60.000 -0.757 0.002 0.171 H1 C1 #1 C1B 5 22 22 0 118.303 117.875 0.428 0.002 0.583 C1 C2 #2 H2 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1 C2 #2 C1J 22 1 22 0 115.322 111.226 4.096 0.354 0.990 C1 C2 #2 H2J 22 1 5 0 108.577 110.380 -1.803 0.045 0.618 H2 C2 #2 C1J 5 1 22 0 108.577 110.380 -1.803 0.045 0.618 H2 C2 #2 H2J 5 1 5 0 105.975 108.836 -2.861 0.094 0.516 C1J C2 #2 H2J 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1 C3 #3 F1 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1 C3 #3 F2 22 22 11 0 121.044 116.086 4.958 0.552 1.062 C1 C3 #3 C1B 22 22 22 3 61.514 60.000 1.514 0.008 0.171 F1 C3 #3 F2 11 22 11 0 107.395 102.859 4.536 0.703 1.610 F1 C3 #3 C1B 11 22 22 0 120.119 116.086 4.033 0.368 1.062 F2 C3 #3 C1B 11 22 22 0 121.044 116.086 4.958 0.552 1.062 C1 C1B #8 C3 22 22 22 3 59.243 60.000 -0.757 0.002 0.171 C1 C1B #8 C2H 22 22 1 0 122.339 118.246 4.093 0.311 0.871 C1 C1B #8 H1B 22 22 5 0 118.304 117.875 0.429 0.002 0.583 C3 C1B #8 C2H 22 22 1 0 119.283 118.246 1.037 0.020 0.871 C3 C1B #8 H1B 22 22 5 0 116.094 117.875 -1.781 0.041 0.583 C2H C1B #8 H1B 1 22 5 0 111.994 111.788 0.206 0.001 0.604 C2 C1J #9 C1H 1 22 22 0 122.339 118.246 4.093 0.311 0.871 C2 C1J #9 C3H 1 22 22 0 119.283 118.246 1.037 0.020 0.871 C2 C1J #9 H1J 1 22 5 0 111.994 111.788 0.206 0.001 0.604 C1H C1J #9 C3H 22 22 22 3 59.243 60.000 -0.757 0.002 0.171 C1H C1J #9 H1J 22 22 5 0 118.303 117.875 0.428 0.002 0.583 C3H C1J #9 H1J 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C1B C2H #11 C1H 22 1 22 0 115.321 111.226 4.095 0.354 0.990 C1B C2H #11 H2H 22 1 5 0 108.578 110.380 -1.802 0.045 0.618 C1B C2H #11 H2B 22 1 5 0 108.994 110.380 -1.386 0.026 0.618 C1H C2H #11 H2H 22 1 5 0 108.994 110.380 -1.386 0.026 0.618 C1H C2H #11 H2B 22 1 5 0 108.578 110.380 -1.802 0.045 0.618 H2H C2H #11 H2B 5 1 5 0 105.973 108.836 -2.863 0.095 0.516 C1J C1H #13 C2H 22 22 1 0 122.339 118.246 4.093 0.311 0.871 C1J C1H #13 C3H 22 22 22 3 59.243 60.000 -0.757 0.002 0.171 C1J C1H #13 H1H 22 22 5 0 118.304 117.875 0.429 0.002 0.583 C2H C1H #13 C3H 1 22 22 0 119.283 118.246 1.037 0.020 0.871 C2H C1H #13 H1H 1 22 5 0 111.994 111.788 0.206 0.001 0.604 C3H C1H #13 H1H 22 22 5 0 116.094 117.875 -1.781 0.041 0.583 C1J C3H #14 C1H 22 22 22 3 61.514 60.000 1.514 0.008 0.171 C1J C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1J C3H #14 F2H 22 22 11 0 121.044 116.086 4.958 0.552 1.062 C1H C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1H C3H #14 F2H 22 22 11 0 121.044 116.086 4.958 0.552 1.062 F1H C3H #14 F2H 11 22 11 0 107.395 102.859 4.536 0.703 1.610 TOTAL ANGLE STRAIN ENERGY = 7.7943 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 22 22 0 119.283 1.037 0.012 0.006 0.199 C3 C1 #1 C2 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039 C2 C1 #1 H1 1 22 5 0 111.994 0.206 0.012 0.000 0.067 H1 C1 #1 C2 5 22 1 0 111.994 0.206 0.001 0.000 0.174 C2 C1 #1 C1B 1 22 22 0 122.339 4.093 0.012 0.024 0.199 C1B C1 #1 C2 22 22 1 0 122.339 4.093 0.021 0.008 0.039 C3 C1 #1 H1 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1 C1 #1 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 H1 C1 #1 C1B 5 22 22 0 118.303 0.428 0.001 0.000 0.181 C1B C1 #1 H1 22 22 5 0 118.303 0.428 0.021 0.002 0.108 C1 C2 #2 H2 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2 C2 #2 C1 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1 C2 #2 C1J 22 1 22 0 115.322 4.096 0.012 0.036 0.300 C1J C2 #2 C1 22 1 22 0 115.322 4.096 0.012 0.036 0.300 C1 C2 #2 H2J 22 1 5 0 108.577 -1.803 0.012 -0.014 0.267 H2J C2 #2 C1 5 1 22 0 108.577 -1.803 0.004 -0.001 0.055 H2 C2 #2 C1J 5 1 22 0 108.577 -1.803 0.004 -0.001 0.055 C1J C2 #2 H2 22 1 5 0 108.577 -1.803 0.012 -0.014 0.267 H2 C2 #2 H2J 5 1 5 0 105.975 -2.861 0.004 -0.003 0.115 H2J C2 #2 H2 5 1 5 0 105.975 -2.861 0.004 -0.003 0.115 C1J C2 #2 H2J 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2J C2 #2 C1J 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1 C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1 C3 #3 C1 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1 C3 #3 F2 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300 F2 C3 #3 C1 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300 F1 C3 #3 F2 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F2 C3 #3 F1 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F1 C3 #3 C1B 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1B C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F2 C3 #3 C1B 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300 C1B C3 #3 F2 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300 C1 C1B #8 C2H 22 22 1 0 122.339 4.093 0.021 0.008 0.039 C2H C1B #8 C1 1 22 22 0 122.339 4.093 0.012 0.024 0.199 C1 C1B #8 H1B 22 22 5 0 118.304 0.429 0.021 0.002 0.108 H1B C1B #8 C1 5 22 22 0 118.304 0.429 0.001 0.000 0.181 C3 C1B #8 C2H 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039 C2H C1B #8 C3 1 22 22 0 119.283 1.037 0.012 0.006 0.199 C3 C1B #8 H1B 22 22 5 0 116.094 -1.781 -0.013 0.006 0.108 H1B C1B #8 C3 5 22 22 0 116.094 -1.781 0.001 -0.001 0.181 C2H C1B #8 H1B 1 22 5 0 111.994 0.206 0.012 0.000 0.067 H1B C1B #8 C2H 5 22 1 0 111.994 0.206 0.001 0.000 0.174 C2 C1J #9 C1H 1 22 22 0 122.339 4.093 0.012 0.024 0.199 C1H C1J #9 C2 22 22 1 0 122.339 4.093 0.021 0.008 0.039 C2 C1J #9 C3H 1 22 22 0 119.283 1.037 0.012 0.006 0.199 C3H C1J #9 C2 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039 C2 C1J #9 H1J 1 22 5 0 111.994 0.206 0.012 0.000 0.067 H1J C1J #9 C2 5 22 1 0 111.994 0.206 0.001 0.000 0.174 C1H C1J #9 H1J 22 22 5 0 118.303 0.428 0.021 0.002 0.108 H1J C1J #9 C1H 5 22 22 0 118.303 0.428 0.001 0.000 0.181 C3H C1J #9 H1J 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1J C1J #9 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 C1B C2H #11 C1H 22 1 22 0 115.321 4.095 0.012 0.036 0.300 C1H C2H #11 C1B 22 1 22 0 115.321 4.095 0.012 0.036 0.300 C1B C2H #11 H2H 22 1 5 0 108.578 -1.802 0.012 -0.014 0.267 H2H C2H #11 C1B 5 1 22 0 108.578 -1.802 0.004 -0.001 0.055 C1B C2H #11 H2B 22 1 5 0 108.994 -1.386 0.012 -0.011 0.267 H2B C2H #11 C1B 5 1 22 0 108.994 -1.386 0.004 -0.001 0.055 C1H C2H #11 H2H 22 1 5 0 108.994 -1.386 0.012 -0.011 0.267 H2H C2H #11 C1H 5 1 22 0 108.994 -1.386 0.004 -0.001 0.055 C1H C2H #11 H2B 22 1 5 0 108.578 -1.802 0.012 -0.014 0.267 H2B C2H #11 C1H 5 1 22 0 108.578 -1.802 0.004 -0.001 0.055 H2H C2H #11 H2B 5 1 5 0 105.973 -2.863 0.004 -0.003 0.115 H2B C2H #11 H2H 5 1 5 0 105.973 -2.863 0.004 -0.003 0.115 C1J C1H #13 C2H 22 22 1 0 122.339 4.093 0.021 0.008 0.039 C2H C1H #13 C1J 1 22 22 0 122.339 4.093 0.012 0.024 0.199 C1J C1H #13 H1H 22 22 5 0 118.304 0.429 0.021 0.002 0.108 H1H C1H #13 C1J 5 22 22 0 118.304 0.429 0.001 0.000 0.181 C2H C1H #13 C3H 1 22 22 0 119.283 1.037 0.012 0.006 0.199 C3H C1H #13 C2H 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039 C2H C1H #13 H1H 1 22 5 0 111.994 0.206 0.012 0.000 0.067 H1H C1H #13 C2H 5 22 1 0 111.994 0.206 0.001 0.000 0.174 C3H C1H #13 H1H 22 22 5 0 116.094 -1.781 -0.013 0.006 0.108 H1H C1H #13 C3H 5 22 22 0 116.094 -1.781 0.001 -0.001 0.181 C1J C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1H C3H #14 C1J 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1J C3H #14 F2H 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300 F2H C3H #14 C1J 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300 C1H C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1H C3H #14 C1H 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1H C3H #14 F2H 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300 F2H C3H #14 C1H 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300 F1H C3H #14 F2H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F2H C3H #14 F1H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7092 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C1J #9 C1H 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236 C1 C2 #2 C1J #9 C3H 22 1 22 22 0 -70.190 0.016 0.000 0.000 0.236 C1 C2 #2 C1J #9 H1J 22 1 22 5 0 149.424 0.122 0.000 0.000 0.236 C1 C3 #3 C1B #8 C2H 22 22 22 1 0 -112.332 0.227 0.000 0.000 0.236 C1 C3 #3 C1B #8 H1B 22 22 22 5 0 108.840 0.216 0.000 0.000 0.236 C1 C1B #8 C3 #3 F1 22 22 22 11 0 -110.196 0.221 0.000 0.000 0.236 C1 C1B #8 C3 #3 F2 22 22 22 11 0 110.989 0.223 0.000 0.000 0.236 C1 C1B #8 C2H #11 C1H 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236 C1 C1B #8 C2H #11 H2H 22 22 1 5 0 -122.608 0.235 0.000 0.000 0.236 C1 C1B #8 C2H #11 H2B 22 22 1 5 0 122.386 0.235 0.000 0.000 0.236 C2 C1 #1 C3 #3 F1 1 22 22 11 0 -137.473 0.190 0.000 0.000 0.236 C2 C1 #1 C3 #3 F2 1 22 22 11 0 1.342 0.236 0.000 0.000 0.236 C2 C1 #1 C3 #3 C1B 1 22 22 22 0 112.331 0.227 0.000 0.000 0.236 C2 C1 #1 C1B #8 C3 1 22 22 22 0 -107.271 0.211 0.000 0.000 0.236 C2 C1 #1 C1B #8 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236 C2 C1 #1 C1B #8 H1B 1 22 22 5 0 147.608 0.133 0.000 0.000 0.236 C2 C1J #9 C1H #13 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236 C2 C1J #9 C1H #13 C3H 1 22 22 22 0 -107.271 0.211 0.000 0.000 0.236 C2 C1J #9 C1H #13 H1H 1 22 22 5 0 147.608 0.133 0.000 0.000 0.236 C2 C1J #9 C3H #14 C1H 1 22 22 22 0 112.331 0.227 0.000 0.000 0.236 C2 C1J #9 C3H #14 F1H 1 22 22 11 0 -137.473 0.190 0.000 0.000 0.236 C2 C1J #9 C3H #14 F2H 1 22 22 11 0 1.342 0.236 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2 22 22 1 5 0 167.426 0.025 0.000 0.000 0.236 C3 C1 #1 C2 #2 C1J 22 22 1 22 0 -70.190 0.016 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2J 22 22 1 5 0 52.417 0.009 0.000 0.000 0.236 C3 C1 #1 C1B #8 C2H 22 22 22 1 0 107.271 0.211 0.000 0.000 0.236 C3 C1 #1 C1B #8 H1B 22 22 22 5 0 -105.120 0.202 0.000 0.000 0.236 C3 C1B #8 C1 #1 H1 22 22 22 5 0 105.120 0.202 0.000 0.000 0.236 C3 C1B #8 C2H #11 C1H 22 22 1 22 0 70.190 0.016 0.000 0.000 0.236 C3 C1B #8 C2H #11 H2H 22 22 1 5 0 -52.418 0.009 0.000 0.000 0.236 C3 C1B #8 C2H #11 H2B 22 22 1 5 0 -167.424 0.025 0.000 0.000 0.236 F1 C3 #3 C1 #1 H1 11 22 22 5 0 1.357 0.236 0.000 0.000 0.236 F1 C3 #3 C1 #1 C1B 11 22 22 22 0 110.196 0.221 0.000 0.000 0.236 F1 C3 #3 C1B #8 C2H 11 22 22 1 0 137.472 0.190 0.000 0.000 0.236 F1 C3 #3 C1B #8 H1B 11 22 22 5 0 -1.356 0.236 0.000 0.000 0.236 F2 C3 #3 C1 #1 H1 11 22 22 5 0 140.172 0.176 0.000 0.000 0.236 F2 C3 #3 C1 #1 C1B 11 22 22 22 0 -110.989 0.223 0.000 0.000 0.236 F2 C3 #3 C1B #8 C2H 11 22 22 1 0 -1.342 0.236 0.000 0.000 0.236 F2 C3 #3 C1B #8 H1B 11 22 22 5 0 -140.171 0.176 0.000 0.000 0.236 H1 C1 #1 C2 #2 H2 5 22 1 5 0 27.039 0.136 0.000 0.000 0.236 H1 C1 #1 C2 #2 C1J 5 22 1 22 0 149.424 0.122 0.000 0.000 0.236 H1 C1 #1 C2 #2 H2J 5 22 1 5 0 -87.969 0.105 0.000 0.000 0.236 H1 C1 #1 C3 #3 C1B 5 22 22 22 0 -108.839 0.216 0.000 0.000 0.236 H1 C1 #1 C1B #8 C2H 5 22 22 1 0 -147.608 0.133 0.000 0.000 0.236 H1 C1 #1 C1B #8 H1B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236 H2 C2 #2 C1 #1 C1B 5 1 22 22 0 -122.385 0.235 0.000 0.000 0.236 H2 C2 #2 C1J #9 C1H 5 1 22 22 0 122.607 0.235 0.000 0.000 0.236 H2 C2 #2 C1J #9 C3H 5 1 22 22 0 52.417 0.009 0.000 0.000 0.236 H2 C2 #2 C1J #9 H1J 5 1 22 5 0 -87.969 0.105 0.000 0.000 0.236 C1B C1 #1 C2 #2 C1J 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236 C1B C1 #1 C2 #2 H2J 22 22 1 5 0 122.607 0.235 0.000 0.000 0.236 C1B C2H #11 C1H #13 C1J 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236 C1B C2H #11 C1H #13 C3H 22 1 22 22 0 70.190 0.016 0.000 0.000 0.236 C1B C2H #11 C1H #13 H1H 22 1 22 5 0 -149.424 0.122 0.000 0.000 0.236 C1J C1H #13 C2H #11 H2H 22 22 1 5 0 122.386 0.235 0.000 0.000 0.236 C1J C1H #13 C2H #11 H2B 22 22 1 5 0 -122.608 0.235 0.000 0.000 0.236 C1J C1H #13 C3H #14 F1H 22 22 22 11 0 -110.196 0.221 0.000 0.000 0.236 C1J C1H #13 C3H #14 F2H 22 22 22 11 0 110.989 0.223 0.000 0.000 0.236 C1J C3H #14 C1H #13 C2H 22 22 22 1 0 -112.332 0.227 0.000 0.000 0.236 C1J C3H #14 C1H #13 H1H 22 22 22 5 0 108.840 0.216 0.000 0.000 0.236 H2J C2 #2 C1J #9 C1H 5 1 22 22 0 -122.385 0.235 0.000 0.000 0.236 H2J C2 #2 C1J #9 C3H 5 1 22 22 0 167.426 0.025 0.000 0.000 0.236 H2J C2 #2 C1J #9 H1J 5 1 22 5 0 27.039 0.136 0.000 0.000 0.236 C2H C1H #13 C1J #9 C3H 1 22 22 22 0 107.271 0.211 0.000 0.000 0.236 C2H C1H #13 C1J #9 H1J 1 22 22 5 0 -147.608 0.133 0.000 0.000 0.236 C2H C1H #13 C3H #14 F1H 1 22 22 11 0 137.472 0.190 0.000 0.000 0.236 C2H C1H #13 C3H #14 F2H 1 22 22 11 0 -1.342 0.236 0.000 0.000 0.236 H1B C1B #8 C2H #11 C1H 5 22 1 22 0 -149.424 0.122 0.000 0.000 0.236 H1B C1B #8 C2H #11 H2H 5 22 1 5 0 87.968 0.105 0.000 0.000 0.236 H1B C1B #8 C2H #11 H2B 5 22 1 5 0 -27.039 0.136 0.000 0.000 0.236 C1H C1J #9 C3H #14 F1H 22 22 22 11 0 110.196 0.221 0.000 0.000 0.236 C1H C1J #9 C3H #14 F2H 22 22 22 11 0 -110.989 0.223 0.000 0.000 0.236 C1H C3H #14 C1J #9 H1J 22 22 22 5 0 -108.839 0.216 0.000 0.000 0.236 C3H C1J #9 C1H #13 H1H 22 22 22 5 0 -105.120 0.202 0.000 0.000 0.236 C3H C1H #13 C1J #9 H1J 22 22 22 5 0 105.120 0.202 0.000 0.000 0.236 C3H C1H #13 C2H #11 H2H 22 22 1 5 0 -167.424 0.025 0.000 0.000 0.236 C3H C1H #13 C2H #11 H2B 22 22 1 5 0 -52.418 0.009 0.000 0.000 0.236 H1J C1J #9 C1H #13 H1H 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236 H1J C1J #9 C3H #14 F1H 5 22 22 11 0 1.357 0.236 0.000 0.000 0.236 H1J C1J #9 C3H #14 F2H 5 22 22 11 0 140.172 0.176 0.000 0.000 0.236 H2H C2H #11 C1H #13 H1H 5 1 22 5 0 -27.039 0.136 0.000 0.000 0.236 H2B C2H #11 C1H #13 H1H 5 1 22 5 0 87.968 0.105 0.000 0.000 0.236 H1H C1H #13 C3H #14 F1H 5 22 22 11 0 -1.356 0.236 0.000 0.000 0.236 H1H C1H #13 C3H #14 F2H 5 22 22 11 0 -140.171 0.176 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 14.5013 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.296 5.678 19.717 -14.040 -28.974 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F1 #4 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F2 #5 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 H1 #6 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 H2 #7 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2 #7 H1 #6 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 C1B #8 H2 #7 3.353 -0.017 0.075 -0.093 0.000 3.633 0.027 C1J #9 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C1J #9 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 C1J #9 H1 #6 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 C1J #9 C1B #8 2.946 1.264 2.220 -0.955 3.161 3.984 0.068 H2J #10 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 H2J #10 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 H2J #10 H1 #6 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H2J #10 C1B #8 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 C2H #11 C2 #2 3.118 0.479 1.096 -0.617 2.838 3.938 0.068 C2H #11 F1 #4 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 C2H #11 F2 #5 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 C2H #11 H1 #6 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 C2H #11 H2 #7 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 C2H #11 H2J #10 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H1B #12 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H1B #12 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 H1B #12 H1 #6 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 C1H #13 C1 #1 2.946 1.264 2.220 -0.955 3.161 3.984 0.068 C1H #13 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C1H #13 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 C1H #13 H2 #7 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 C1H #13 H2J #10 3.353 -0.017 0.075 -0.093 0.000 3.633 0.027 C1H #13 H1B #12 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 C3H #14 C1 #1 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C3H #14 C3 #3 4.089 -0.066 0.048 -0.114 17.228 3.984 0.068 C3H #14 H2 #7 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 C3H #14 C1B #8 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C3H #14 H2J #10 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H1J #15 C1 #1 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 H1J #15 H2 #7 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H1J #15 H2J #10 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H1J #15 C2H #11 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H2H #16 C1 #1 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 H2H #16 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H2H #16 C3 #3 2.779 0.328 0.639 -0.312 0.000 3.633 0.027 H2H #16 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 H2H #16 C1J #9 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 H2H #16 H1B #12 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H2H #16 C3H #14 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2B #17 C1 #1 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 H2B #17 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H2B #17 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2B #17 C1J #9 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 H2B #17 H1B #12 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H2B #17 C3H #14 2.779 0.328 0.639 -0.312 0.000 3.633 0.027 H1H #18 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H1H #18 C1B #8 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 H1H #18 H1J #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 H1H #18 H2H #16 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H1H #18 H2B #17 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 F1H #19 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F1H #19 C2H #11 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F1H #19 H1J #15 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 F1H #19 H1H #18 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 F2H #20 C1 #1 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 F2H #20 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 F2H #20 H2 #7 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 F2H #20 C1B #8 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 F2H #20 C2H #11 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 F2H #20 H2B #17 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DACSAB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25 N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2 N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568 N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280 C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000 N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -81.87365 Bond Stretching 2.92745 Angle Bending 7.30171 Out-of-Plane Bending 0.00128 Stretch-Bend -0.14766 Bond Torsion Rotatable Bonds -3.66759 Ring Bonds -6.32025 Total Torsion -9.98784 Nonbonded vdW Repulsion 60.35389 vdW Attraction -35.26030 Net vdW 25.09359 Electrostatic -107.06218 RMS gradient = 5.10E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 P2 #4 11 25 0 1.571 1.583 -0.012 0.067 6.019 O11 #2 P2 #4 32 25 0 1.497 1.510 -0.013 0.099 8.296 O1 #3 P2 #4 6 25 0 1.615 1.630 -0.015 0.088 5.243 O1 #3 C6 #8 6 1 0 1.416 1.418 -0.002 0.001 5.047 P2 #4 N3 #5 25 8 0 1.641 1.660 -0.019 0.125 4.629 N3 #5 C4 #6 8 1 0 1.459 1.451 0.008 0.020 5.084 N3 #5 C7 #9 8 1 0 1.470 1.451 0.019 0.123 5.084 C4 #6 C5 #7 1 1 0 1.533 1.508 0.025 0.184 4.258 C4 #6 H41 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #6 H42 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 C6 #8 1 1 0 1.523 1.508 0.015 0.071 4.258 C5 #7 H51 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 H52 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #8 H31 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #8 H32 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #9 C8 #10 1 1 0 1.538 1.508 0.030 0.260 4.258 C7 #9 C9 #11 1 37 0 1.523 1.486 0.037 0.451 4.957 C7 #9 H7 #23 1 5 0 1.099 1.093 0.006 0.014 4.766 C8 #10 H81 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #10 H82 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #10 H83 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #11 C10 #12 37 37 0 1.404 1.374 0.030 0.343 5.573 C9 #11 C14 #16 37 37 0 1.406 1.374 0.032 0.387 5.573 C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.206 5.573 C10 #12 H10 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.392 1.374 0.018 0.130 5.573 C11 #13 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 C13 #15 37 37 0 1.392 1.374 0.018 0.123 5.573 C12 #14 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306 C13 #15 C14 #16 37 37 0 1.396 1.374 0.022 0.189 5.573 C13 #15 H13 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.011 5.306 TOTAL BOND STRAIN ENERGY = 2.9274 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P2 O1 #3 C6 25 6 1 0 115.705 115.581 0.124 0.000 1.095 F1 P2 #4 O11 11 25 32 0 110.188 106.045 4.143 0.558 1.528 F1 P2 #4 O1 11 25 6 0 101.750 99.260 2.490 0.224 1.680 F1 P2 #4 N3 11 25 8 0 105.836 101.655 4.181 0.525 1.411 O11 P2 #4 O1 32 25 6 0 113.448 109.688 3.761 0.453 1.501 O11 P2 #4 N3 32 25 8 0 118.786 114.325 4.461 0.514 1.217 O1 P2 #4 N3 6 25 8 0 105.236 104.161 1.075 0.036 1.419 P2 N3 #5 C4 25 8 1 0 115.217 117.482 -2.265 0.099 0.865 P2 N3 #5 C7 25 8 1 0 116.591 117.482 -0.891 0.015 0.865 C4 N3 #5 C7 1 8 1 0 115.481 107.018 8.463 1.610 1.090 N3 C4 #6 C5 8 1 1 0 110.265 108.290 1.975 0.066 0.777 N3 C4 #6 H41 8 1 5 0 110.705 110.297 0.408 0.002 0.653 N3 C4 #6 H42 8 1 5 0 111.869 110.297 1.572 0.035 0.653 C5 C4 #6 H41 1 1 5 0 108.963 110.549 -1.586 0.035 0.636 C5 C4 #6 H42 1 1 5 0 107.230 110.549 -3.319 0.157 0.636 H41 C4 #6 H42 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 C4 C5 #7 C6 1 1 1 0 111.961 109.608 2.353 0.102 0.851 C4 C5 #7 H51 1 1 5 0 109.487 110.549 -1.062 0.016 0.636 C4 C5 #7 H52 1 1 5 0 108.874 110.549 -1.675 0.040 0.636 C6 C5 #7 H51 1 1 5 0 109.582 110.549 -0.967 0.013 0.636 C6 C5 #7 H52 1 1 5 0 109.315 110.549 -1.234 0.021 0.636 H51 C5 #7 H52 5 1 5 0 107.515 108.836 -1.321 0.020 0.516 O1 C6 #8 C5 6 1 1 0 110.597 108.133 2.464 0.130 0.992 O1 C6 #8 H31 6 1 5 0 109.297 108.577 0.720 0.009 0.781 O1 C6 #8 H32 6 1 5 0 107.949 108.577 -0.628 0.007 0.781 C5 C6 #8 H31 1 1 5 0 111.256 110.549 0.707 0.007 0.636 C5 C6 #8 H32 1 1 5 0 109.926 110.549 -0.623 0.005 0.636 H31 C6 #8 H32 5 1 5 0 107.713 108.836 -1.123 0.014 0.516 N3 C7 #9 C8 8 1 1 0 112.021 108.290 3.731 0.231 0.777 N3 C7 #9 C9 8 1 37 0 114.158 110.992 3.166 0.234 1.090 N3 C7 #9 H7 8 1 5 0 106.684 110.297 -3.613 0.192 0.653 C8 C7 #9 C9 1 1 37 0 113.675 108.617 5.058 0.409 0.756 C8 C7 #9 H7 1 1 5 0 102.939 110.549 -7.610 0.850 0.636 C9 C7 #9 H7 37 1 5 0 106.276 109.491 -3.215 0.145 0.627 C7 C8 #10 H81 1 1 5 0 113.491 110.549 2.942 0.118 0.636 C7 C8 #10 H82 1 1 5 0 110.529 110.549 -0.020 0.000 0.636 C7 C8 #10 H83 1 1 5 0 110.374 110.549 -0.175 0.000 0.636 H81 C8 #10 H82 5 1 5 0 107.620 108.836 -1.216 0.017 0.516 H81 C8 #10 H83 5 1 5 0 107.149 108.836 -1.687 0.033 0.516 H82 C8 #10 H83 5 1 5 0 107.428 108.836 -1.408 0.023 0.516 C7 C9 #11 C10 1 37 37 0 122.562 120.419 2.143 0.080 0.803 C7 C9 #11 C14 1 37 37 0 119.292 120.419 -1.127 0.023 0.803 C10 C9 #11 C14 37 37 37 0 118.142 119.977 -1.835 0.050 0.669 C9 C10 #12 C11 37 37 37 0 120.839 119.977 0.862 0.011 0.669 C9 C10 #12 H10 37 37 5 0 120.887 120.571 0.316 0.001 0.563 C11 C10 #12 H10 37 37 5 0 118.274 120.571 -2.297 0.066 0.563 C10 C11 #13 C12 37 37 37 0 120.166 119.977 0.189 0.001 0.669 C10 C11 #13 H11 37 37 5 0 119.964 120.571 -0.607 0.005 0.563 C12 C11 #13 H11 37 37 5 0 119.870 120.571 -0.701 0.006 0.563 C11 C12 #14 C13 37 37 37 0 119.835 119.977 -0.142 0.000 0.669 C11 C12 #14 H12 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C13 C12 #14 H12 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C12 C13 #15 C14 37 37 37 0 120.059 119.977 0.082 0.000 0.669 C12 C13 #15 H13 37 37 5 0 120.075 120.571 -0.496 0.003 0.563 C14 C13 #15 H13 37 37 5 0 119.866 120.571 -0.705 0.006 0.563 C9 C14 #16 C13 37 37 37 0 120.959 119.977 0.982 0.014 0.669 C9 C14 #16 H14 37 37 5 0 120.440 120.571 -0.131 0.000 0.563 C13 C14 #16 H14 37 37 5 0 118.601 120.571 -1.970 0.049 0.563 TOTAL ANGLE STRAIN ENERGY = 7.3017 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P2 O1 #3 C6 25 6 1 0 115.705 0.124 -0.015 -0.002 0.500 C6 O1 #3 P2 1 6 25 0 115.705 0.124 -0.002 0.000 0.300 F1 P2 #4 O11 11 25 32 0 110.188 4.143 -0.012 -0.038 0.300 O11 P2 #4 F1 32 25 11 0 110.188 4.143 -0.013 -0.040 0.300 F1 P2 #4 O1 11 25 6 0 101.750 2.490 -0.012 -0.023 0.300 O1 P2 #4 F1 6 25 11 0 101.750 2.490 -0.015 -0.028 0.300 F1 P2 #4 N3 11 25 8 0 105.836 4.181 -0.012 -0.039 0.300 N3 P2 #4 F1 8 25 11 0 105.836 4.181 -0.019 -0.060 0.300 O11 P2 #4 O1 32 25 6 0 113.448 3.761 -0.013 -0.036 0.300 O1 P2 #4 O11 6 25 32 0 113.448 3.761 -0.015 -0.043 0.300 O11 P2 #4 N3 32 25 8 0 118.786 4.461 -0.013 -0.043 0.300 N3 P2 #4 O11 8 25 32 0 118.786 4.461 -0.019 -0.064 0.300 O1 P2 #4 N3 6 25 8 0 105.236 1.075 -0.015 -0.012 0.300 N3 P2 #4 O1 8 25 6 0 105.236 1.075 -0.019 -0.015 0.300 P2 N3 #5 C4 25 8 1 0 115.217 -2.265 -0.019 0.054 0.500 C4 N3 #5 P2 1 8 25 0 115.217 -2.265 0.008 -0.013 0.300 P2 N3 #5 C7 25 8 1 0 116.591 -0.891 -0.019 0.021 0.500 C7 N3 #5 P2 1 8 25 0 116.591 -0.891 0.019 -0.013 0.300 C4 N3 #5 C7 1 8 1 0 115.481 8.463 0.008 0.050 0.312 C7 N3 #5 C4 1 8 1 0 115.481 8.463 0.019 0.124 0.312 N3 C4 #6 C5 8 1 1 0 110.265 1.975 0.008 0.011 0.282 C5 C4 #6 N3 1 1 8 0 110.265 1.975 0.025 0.017 0.136 N3 C4 #6 H41 8 1 5 0 110.705 0.408 0.008 0.003 0.358 H41 C4 #6 N3 5 1 8 0 110.705 0.408 0.003 0.000 0.027 N3 C4 #6 H42 8 1 5 0 111.869 1.572 0.008 0.011 0.358 H42 C4 #6 N3 5 1 8 0 111.869 1.572 0.001 0.000 0.027 C5 C4 #6 H41 1 1 5 0 108.963 -1.586 0.025 -0.023 0.227 H41 C4 #6 C5 5 1 1 0 108.963 -1.586 0.003 -0.001 0.070 C5 C4 #6 H42 1 1 5 0 107.230 -3.319 0.025 -0.048 0.227 H42 C4 #6 C5 5 1 1 0 107.230 -3.319 0.001 -0.001 0.070 H41 C4 #6 H42 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115 H42 C4 #6 H41 5 1 5 0 107.684 -1.152 0.001 0.000 0.115 C4 C5 #7 C6 1 1 1 0 111.961 2.353 0.025 0.031 0.206 C6 C5 #7 C4 1 1 1 0 111.961 2.353 0.015 0.019 0.206 C4 C5 #7 H51 1 1 5 0 109.487 -1.062 0.025 -0.015 0.227 H51 C5 #7 C4 5 1 1 0 109.487 -1.062 0.003 0.000 0.070 C4 C5 #7 H52 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227 H52 C5 #7 C4 5 1 1 0 108.874 -1.675 0.004 -0.001 0.070 C6 C5 #7 H51 1 1 5 0 109.582 -0.967 0.015 -0.008 0.227 H51 C5 #7 C6 5 1 1 0 109.582 -0.967 0.003 0.000 0.070 C6 C5 #7 H52 1 1 5 0 109.315 -1.234 0.015 -0.011 0.227 H52 C5 #7 C6 5 1 1 0 109.315 -1.234 0.004 -0.001 0.070 H51 C5 #7 H52 5 1 5 0 107.515 -1.321 0.003 -0.001 0.115 H52 C5 #7 H51 5 1 5 0 107.515 -1.321 0.004 -0.002 0.115 O1 C6 #8 C5 6 1 1 0 110.597 2.464 -0.002 -0.005 0.417 C5 C6 #8 O1 1 1 6 0 110.597 2.464 0.015 0.016 0.173 O1 C6 #8 H31 6 1 5 0 109.297 0.720 -0.002 -0.001 0.436 H31 C6 #8 O1 5 1 6 0 109.297 0.720 0.002 0.000 0.013 O1 C6 #8 H32 6 1 5 0 107.949 -0.628 -0.002 0.001 0.436 H32 C6 #8 O1 5 1 6 0 107.949 -0.628 0.001 0.000 0.013 C5 C6 #8 H31 1 1 5 0 111.256 0.707 0.015 0.006 0.227 H31 C6 #8 C5 5 1 1 0 111.256 0.707 0.002 0.000 0.070 C5 C6 #8 H32 1 1 5 0 109.926 -0.623 0.015 -0.005 0.227 H32 C6 #8 C5 5 1 1 0 109.926 -0.623 0.001 0.000 0.070 H31 C6 #8 H32 5 1 5 0 107.713 -1.123 0.002 -0.001 0.115 H32 C6 #8 H31 5 1 5 0 107.713 -1.123 0.001 0.000 0.115 N3 C7 #9 C8 8 1 1 0 112.021 3.731 0.019 0.049 0.282 C8 C7 #9 N3 1 1 8 0 112.021 3.731 0.030 0.038 0.136 N3 C7 #9 C9 8 1 37 0 114.158 3.166 0.019 0.045 0.300 C9 C7 #9 N3 37 1 8 0 114.158 3.166 0.037 0.088 0.300 N3 C7 #9 H7 8 1 5 0 106.684 -3.613 0.019 -0.061 0.358 H7 C7 #9 N3 5 1 8 0 106.684 -3.613 0.006 -0.002 0.027 C8 C7 #9 C9 1 1 37 0 113.675 5.058 0.030 0.058 0.152 C9 C7 #9 C8 37 1 1 0 113.675 5.058 0.037 0.122 0.260 C8 C7 #9 H7 1 1 5 0 102.939 -7.610 0.030 -0.130 0.227 H7 C7 #9 C8 5 1 1 0 102.939 -7.610 0.006 -0.008 0.070 C9 C7 #9 H7 37 1 5 0 106.276 -3.215 0.037 -0.086 0.287 H7 C7 #9 C9 5 1 37 0 106.276 -3.215 0.006 -0.004 0.074 C7 C8 #10 H81 1 1 5 0 113.491 2.942 0.030 0.050 0.227 H81 C8 #10 C7 5 1 1 0 113.491 2.942 0.001 0.000 0.070 C7 C8 #10 H82 1 1 5 0 110.529 -0.020 0.030 0.000 0.227 H82 C8 #10 C7 5 1 1 0 110.529 -0.020 0.003 0.000 0.070 C7 C8 #10 H83 1 1 5 0 110.374 -0.175 0.030 -0.003 0.227 H83 C8 #10 C7 5 1 1 0 110.374 -0.175 0.003 0.000 0.070 H81 C8 #10 H82 5 1 5 0 107.620 -1.216 0.001 0.000 0.115 H82 C8 #10 H81 5 1 5 0 107.620 -1.216 0.003 -0.001 0.115 H81 C8 #10 H83 5 1 5 0 107.149 -1.687 0.001 0.000 0.115 H83 C8 #10 H81 5 1 5 0 107.149 -1.687 0.003 -0.002 0.115 H82 C8 #10 H83 5 1 5 0 107.428 -1.408 0.003 -0.001 0.115 H83 C8 #10 H82 5 1 5 0 107.428 -1.408 0.003 -0.001 0.115 C7 C9 #11 C10 1 37 37 0 122.562 2.143 0.037 0.096 0.485 C10 C9 #11 C7 37 37 1 0 122.562 2.143 0.030 0.050 0.311 C7 C9 #11 C14 1 37 37 0 119.292 -1.127 0.037 -0.051 0.485 C14 C9 #11 C7 37 37 1 0 119.292 -1.127 0.032 -0.028 0.311 C10 C9 #11 C14 37 37 37 0 118.142 -1.835 0.030 0.057 -0.411 C14 C9 #11 C10 37 37 37 0 118.142 -1.835 0.032 0.061 -0.411 C9 C10 #12 C11 37 37 37 0 120.839 0.862 0.030 -0.027 -0.411 C11 C10 #12 C9 37 37 37 0 120.839 0.862 0.023 -0.021 -0.411 C9 C10 #12 H10 37 37 5 0 120.887 0.316 0.030 0.006 0.250 H10 C10 #12 C9 5 37 37 0 120.887 0.316 0.003 0.001 0.279 C11 C10 #12 H10 37 37 5 0 118.274 -2.297 0.023 -0.033 0.250 H10 C10 #12 C11 5 37 37 0 118.274 -2.297 0.003 -0.004 0.279 C10 C11 #13 C12 37 37 37 0 120.166 0.189 0.023 -0.005 -0.411 C12 C11 #13 C10 37 37 37 0 120.166 0.189 0.018 -0.004 -0.411 C10 C11 #13 H11 37 37 5 0 119.964 -0.607 0.023 -0.009 0.250 H11 C11 #13 C10 5 37 37 0 119.964 -0.607 0.003 -0.001 0.279 C12 C11 #13 H11 37 37 5 0 119.870 -0.701 0.018 -0.008 0.250 H11 C11 #13 C12 5 37 37 0 119.870 -0.701 0.003 -0.002 0.279 C11 C12 #14 C13 37 37 37 0 119.835 -0.142 0.018 0.003 -0.411 C13 C12 #14 C11 37 37 37 0 119.835 -0.142 0.018 0.003 -0.411 C11 C12 #14 H12 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250 H12 C12 #14 C11 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279 C13 C12 #14 H12 37 37 5 0 120.031 -0.540 0.018 -0.006 0.250 H12 C12 #14 C13 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279 C12 C13 #15 C14 37 37 37 0 120.059 0.082 0.018 -0.002 -0.411 C14 C13 #15 C12 37 37 37 0 120.059 0.082 0.022 -0.002 -0.411 C12 C13 #15 H13 37 37 5 0 120.075 -0.496 0.018 -0.006 0.250 H13 C13 #15 C12 5 37 37 0 120.075 -0.496 0.003 -0.001 0.279 C14 C13 #15 H13 37 37 5 0 119.866 -0.705 0.022 -0.010 0.250 H13 C13 #15 C14 5 37 37 0 119.866 -0.705 0.003 -0.002 0.279 C9 C14 #16 C13 37 37 37 0 120.959 0.982 0.032 -0.033 -0.411 C13 C14 #16 C9 37 37 37 0 120.959 0.982 0.022 -0.023 -0.411 C9 C14 #16 H14 37 37 5 0 120.440 -0.131 0.032 -0.003 0.250 H14 C14 #16 C9 5 37 37 0 120.440 -0.131 0.005 -0.001 0.279 C13 C14 #16 H14 37 37 5 0 118.601 -1.970 0.022 -0.027 0.250 H14 C14 #16 C13 5 37 37 0 118.601 -1.970 0.005 -0.008 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1477 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P2 N3 C4 C7 #9 25 8 1 1 -34.975 0.000 0.000 P2 N3 C7 C4 #6 25 8 1 1 35.446 0.000 0.000 C4 N3 C7 P2 #4 1 8 1 25 -35.063 0.000 0.000 C7 C9 C10 C14 #16 1 37 37 37 -0.695 0.000 0.040 C7 C9 C14 C10 #12 1 37 37 37 0.672 0.000 0.040 C10 C9 C14 C7 #9 37 37 37 1 -0.664 0.000 0.040 C9 C10 C11 H10 #27 37 37 37 5 0.242 0.000 0.015 C9 C10 H10 C11 #13 37 37 5 37 -0.242 0.000 0.015 C11 C10 H10 C9 #11 37 37 5 37 0.236 0.000 0.015 C10 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015 C10 C11 H11 C12 #14 37 37 5 37 0.000 0.000 0.015 C12 C11 H11 C10 #12 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H12 #29 37 37 37 5 0.059 0.000 0.015 C11 C12 H12 C13 #15 37 37 5 37 -0.060 0.000 0.015 C13 C12 H12 C11 #13 37 37 5 37 0.060 0.000 0.015 C12 C13 C14 H13 #30 37 37 37 5 0.082 0.000 0.015 C12 C13 H13 C14 #16 37 37 5 37 -0.082 0.000 0.015 C14 C13 H13 C12 #14 37 37 5 37 0.082 0.000 0.015 C9 C14 C13 H14 #31 37 37 37 5 -0.077 0.000 0.015 C9 C14 H14 C13 #15 37 37 5 37 0.076 0.000 0.015 C13 C14 H14 C9 #11 37 37 5 37 -0.075 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 P2 #4 O1 #3 C6 11 25 6 1 0 60.261 0.000 0.000 0.000 0.650 F1 P2 #4 N3 #5 C4 11 25 8 1 0 -59.468 0.000 0.000 0.000 0.316 F1 P2 #4 N3 #5 C7 11 25 8 1 0 80.664 0.084 0.000 0.000 0.316 O11 P2 #4 O1 #3 C6 32 25 6 1 0 178.584 0.002 1.205 0.914 0.612 O11 P2 #4 N3 #5 C4 32 25 8 1 0 176.120 0.003 0.000 0.000 0.316 O11 P2 #4 N3 #5 C7 32 25 8 1 0 -43.748 0.054 0.000 0.000 0.316 O1 P2 #4 N3 #5 C4 6 25 8 1 0 47.788 0.031 0.000 0.000 0.316 O1 P2 #4 N3 #5 C7 6 25 8 1 0 -172.080 0.013 0.000 0.000 0.316 O1 C6 #8 C5 #7 C4 6 1 1 1 0 -59.954 0.800 -0.688 1.757 0.477 O1 C6 #8 C5 #7 H51 6 1 1 5 0 178.364 0.001 -0.654 1.072 0.279 O1 C6 #8 C5 #7 H52 6 1 1 5 0 60.773 0.330 -0.654 1.072 0.279 P2 O1 #3 C6 #8 C5 25 6 1 1 0 57.894 0.001 0.000 0.000 0.200 P2 O1 #3 C6 #8 H31 25 6 1 5 0 -64.921 0.001 0.000 0.000 0.061 P2 O1 #3 C6 #8 H32 25 6 1 5 0 178.190 0.000 0.000 0.000 0.061 P2 N3 #5 C4 #6 C5 25 8 1 1 0 -53.831 -0.183 0.000 -0.300 0.500 P2 N3 #5 C4 #6 H41 25 8 1 5 0 66.824 -0.238 0.000 -0.300 0.500 P2 N3 #5 C4 #6 H42 25 8 1 5 0 -173.068 0.012 0.000 -0.300 0.500 P2 N3 #5 C7 #9 C8 25 8 1 1 0 152.524 0.153 0.000 -0.300 0.500 P2 N3 #5 C7 #9 C9 25 8 1 37 0 -76.471 -0.196 0.000 -0.300 0.500 P2 N3 #5 C7 #9 H7 25 8 1 5 0 40.601 -0.009 0.000 -0.300 0.500 N3 P2 #4 O1 #3 C6 8 25 6 1 0 -49.953 0.044 0.000 0.000 0.650 N3 C4 #6 C5 #7 C6 8 1 1 1 0 57.863 -1.150 -1.420 -0.092 1.101 N3 C4 #6 C5 #7 H51 8 1 1 5 0 179.600 0.000 -0.744 -1.235 0.337 N3 C4 #6 C5 #7 H52 8 1 1 5 0 -63.118 -1.520 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H81 8 1 1 5 0 67.083 -1.553 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H82 8 1 1 5 0 -53.927 -1.389 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H83 8 1 1 5 0 -172.627 -0.011 -0.744 -1.235 0.337 N3 C7 #9 C9 #11 C10 8 1 37 37 0 -88.598 0.093 0.000 0.000 0.200 N3 C7 #9 C9 #11 C14 8 1 37 37 0 90.606 0.103 0.000 0.000 0.200 C4 N3 #5 C7 #9 C8 1 8 1 1 0 -67.449 0.377 -0.439 0.786 0.272 C4 N3 #5 C7 #9 C9 1 8 1 37 0 63.556 -0.236 0.000 -0.300 0.500 C4 N3 #5 C7 #9 H7 1 8 1 5 0 -179.372 0.000 0.393 -0.385 0.562 C4 C5 #7 C6 #8 H31 1 1 1 5 0 61.715 -0.017 0.639 -0.630 0.264 C4 C5 #7 C6 #8 H32 1 1 1 5 0 -179.059 0.000 0.639 -0.630 0.264 C5 C4 #6 N3 #5 C7 1 1 8 1 0 165.588 0.079 -0.439 0.786 0.272 C6 C5 #7 C4 #6 H41 1 1 1 5 0 -63.830 -0.044 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H42 1 1 1 5 0 179.883 0.000 0.639 -0.630 0.264 C7 N3 #5 C4 #6 H41 1 8 1 5 0 -73.757 -0.034 0.393 -0.385 0.562 C7 N3 #5 C4 #6 H42 1 8 1 5 0 46.351 0.199 0.393 -0.385 0.562 C7 C9 #11 C10 #12 C11 1 37 37 37 0 179.417 0.001 0.000 7.000 0.000 C7 C9 #11 C10 #12 H10 1 37 37 5 0 -0.301 0.000 0.000 7.000 0.000 C7 C9 #11 C14 #16 C13 1 37 37 37 0 -179.382 0.001 0.000 7.000 0.000 C7 C9 #11 C14 #16 H14 1 37 37 5 0 0.529 0.001 0.000 7.000 0.000 C8 C7 #9 C9 #11 C10 1 1 37 37 0 41.594 0.198 0.000 0.449 0.000 C8 C7 #9 C9 #11 C14 1 1 37 37 0 -139.202 0.192 0.000 0.449 0.000 C9 C7 #9 C8 #10 H81 37 1 1 5 0 -64.168 0.005 0.000 0.000 0.389 C9 C7 #9 C8 #10 H82 37 1 1 5 0 174.822 0.007 0.000 0.000 0.389 C9 C7 #9 C8 #10 H83 37 1 1 5 0 56.122 0.004 0.000 0.000 0.389 C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H11 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000 C9 C14 #16 C13 #15 C12 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C9 C14 #16 C13 #15 H13 37 37 37 5 0 179.912 0.000 0.000 7.000 0.000 C10 C9 #11 C7 #9 H7 37 37 1 5 0 154.096 0.074 0.000 -0.420 0.391 C10 C9 #11 C14 #16 C13 37 37 37 37 0 -0.144 0.000 0.000 7.000 0.000 C10 C9 #11 C14 #16 H14 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 C13 37 37 37 37 0 -0.012 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H12 37 37 37 5 0 -179.943 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 C14 37 37 37 37 0 0.205 0.000 0.000 7.000 0.000 C11 C12 #14 C13 #15 C14 37 37 37 37 0 0.073 0.000 0.000 7.000 0.000 C11 C12 #14 C13 #15 H13 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 C12 C11 #13 C10 #12 H10 37 37 37 5 0 179.595 0.000 0.000 7.000 0.000 C12 C13 #15 C14 #16 H14 37 37 37 5 0 -179.906 0.000 0.000 7.000 0.000 C13 C12 #14 C11 #13 H11 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000 C14 C9 #11 C7 #9 H7 37 37 1 5 0 -26.701 0.144 0.000 -0.420 0.391 C14 C9 #11 C10 #12 H10 37 37 37 5 0 -179.512 0.001 0.000 7.000 0.000 C14 C13 #15 C12 #14 H12 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 H31 C6 #8 C5 #7 H51 5 1 1 5 0 -59.968 -0.826 0.284 -1.386 0.314 H31 C6 #8 C5 #7 H52 5 1 1 5 0 -177.559 -0.001 0.284 -1.386 0.314 H32 C6 #8 C5 #7 H51 5 1 1 5 0 59.258 -0.809 0.284 -1.386 0.314 H32 C6 #8 C5 #7 H52 5 1 1 5 0 -58.333 -0.787 0.284 -1.386 0.314 H41 C4 #6 C5 #7 H51 5 1 1 5 0 57.907 -0.776 0.284 -1.386 0.314 H41 C4 #6 C5 #7 H52 5 1 1 5 0 175.188 -0.004 0.284 -1.386 0.314 H42 C4 #6 C5 #7 H51 5 1 1 5 0 -58.380 -0.788 0.284 -1.386 0.314 H42 C4 #6 C5 #7 H52 5 1 1 5 0 58.902 -0.801 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H81 5 1 1 5 0 -178.670 0.000 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H82 5 1 1 5 0 60.320 -0.834 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H83 5 1 1 5 0 -58.380 -0.788 0.284 -1.386 0.314 H10 C10 #12 C11 #13 H11 5 37 37 5 0 -0.346 0.000 0.000 7.000 0.000 H11 C11 #13 C12 #14 H12 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H12 C12 #14 C13 #15 H13 5 37 37 5 0 0.099 0.000 0.000 7.000 0.000 H13 C13 #15 C14 #16 H14 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -9.9878 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.636 25.094 60.354 -35.260 -107.062 -3.668 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 F1 #1 3.040 0.100 0.413 -0.313 -7.160 3.604 0.052 C4 #6 O11 #2 3.977 -0.064 0.038 -0.101 -11.688 3.795 0.069 C4 #6 O1 #3 2.937 0.622 1.309 -0.687 -12.409 3.771 0.068 C5 #7 F1 #1 3.553 -0.051 0.062 -0.113 0.000 3.604 0.052 C5 #7 O11 #2 4.377 -0.043 0.011 -0.054 0.000 3.795 0.069 C5 #7 P2 #4 2.997 1.173 2.485 -1.312 0.000 3.842 0.131 C6 #8 F1 #1 2.923 0.240 0.642 -0.403 -7.717 3.604 0.052 C6 #8 O11 #2 3.873 -0.068 0.053 -0.121 -12.443 3.795 0.069 C6 #8 N3 #5 2.935 1.368 2.377 -1.009 -18.875 3.984 0.070 C7 #9 F1 #1 3.287 -0.025 0.163 -0.188 -10.153 3.604 0.052 C7 #9 O11 #2 3.174 0.166 0.607 -0.441 -22.357 3.795 0.069 C7 #9 O1 #3 3.953 -0.063 0.037 -0.100 -14.180 3.771 0.068 C7 #9 C5 #7 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068 C7 #9 C6 #8 4.379 -0.051 0.017 -0.068 8.681 3.938 0.068 C8 #10 P2 #4 3.954 -0.127 0.091 -0.217 0.000 3.842 0.131 C8 #10 C4 #6 3.078 0.587 1.256 -0.670 0.000 3.938 0.068 C8 #10 C5 #7 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068 C9 #11 F1 #1 3.246 0.058 0.306 -0.247 4.757 3.797 0.045 C9 #11 O11 #2 3.911 -0.064 0.074 -0.139 8.422 3.955 0.064 C9 #11 P2 #4 3.335 0.314 1.119 -0.805 -16.554 3.995 0.125 C9 #11 C4 #6 3.072 0.969 1.799 -0.830 -3.091 4.075 0.067 C9 #11 C5 #7 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067 C10 #12 F1 #1 4.129 -0.036 0.015 -0.051 3.922 3.797 0.045 C10 #12 P2 #4 4.420 -0.095 0.033 -0.128 -17.473 3.995 0.125 C10 #12 N3 #5 3.379 0.252 0.751 -0.498 8.803 4.115 0.069 C10 #12 C4 #6 3.359 0.224 0.691 -0.467 -3.945 4.075 0.067 C10 #12 C8 #10 3.046 1.082 1.957 -0.875 0.000 4.075 0.067 C11 #13 N3 #5 4.613 -0.050 0.016 -0.065 8.629 4.115 0.069 C11 #13 C4 #6 4.523 -0.050 0.017 -0.067 -2.941 4.075 0.067 C11 #13 C7 #9 3.848 -0.056 0.137 -0.193 -3.963 4.075 0.067 C11 #13 C8 #10 4.397 -0.056 0.025 -0.081 0.000 4.075 0.067 C12 #14 C7 #9 4.339 -0.059 0.030 -0.088 -4.693 4.075 0.067 C12 #14 C9 #11 2.817 3.669 5.432 -1.763 1.870 4.193 0.068 C13 #15 F1 #1 3.917 -0.043 0.030 -0.073 4.131 3.797 0.045 C13 #15 P2 #4 4.718 -0.069 0.014 -0.083 -16.383 3.995 0.125 C13 #15 N3 #5 4.595 -0.051 0.016 -0.067 8.664 4.115 0.069 C13 #15 C7 #9 3.822 -0.053 0.149 -0.202 -3.989 4.075 0.067 C13 #15 C10 #12 2.787 4.070 5.956 -1.886 1.975 4.193 0.068 C14 #16 F1 #1 3.113 0.168 0.492 -0.324 5.181 3.797 0.045 C14 #16 O11 #2 3.760 -0.057 0.122 -0.179 9.151 3.955 0.064 C14 #16 P2 #4 3.545 0.007 0.550 -0.543 -21.729 3.995 0.125 C14 #16 N3 #5 3.353 0.293 0.817 -0.523 8.868 4.115 0.069 C14 #16 C4 #6 4.111 -0.066 0.059 -0.126 -3.232 4.075 0.067 C14 #16 C8 #10 3.755 -0.041 0.185 -0.227 0.000 4.075 0.067 C14 #16 C11 #13 2.784 4.113 6.011 -1.898 1.977 4.193 0.068 H31 #17 F1 #1 2.561 0.043 0.258 -0.215 0.000 2.981 0.040 H31 #17 P2 #4 2.838 0.211 0.641 -0.430 0.000 3.449 0.061 H31 #17 N3 #5 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028 H31 #17 C4 #6 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H32 #18 P2 #4 3.500 -0.060 0.050 -0.110 0.000 3.449 0.061 H32 #18 N3 #5 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028 H32 #18 C4 #6 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H41 #19 F1 #1 2.737 -0.023 0.117 -0.140 0.000 2.981 0.040 H41 #19 O1 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H41 #19 P2 #4 2.922 0.104 0.461 -0.357 0.000 3.449 0.061 H41 #19 C6 #8 2.797 0.265 0.552 -0.288 0.000 3.599 0.028 H41 #19 C7 #9 2.862 0.184 0.432 -0.248 0.000 3.599 0.028 H41 #19 C8 #10 3.675 -0.028 0.021 -0.049 0.000 3.599 0.028 H41 #19 C9 #11 2.889 0.311 0.597 -0.287 0.000 3.793 0.025 H41 #19 C10 #12 2.940 0.242 0.498 -0.256 0.000 3.793 0.025 H41 #19 C11 #13 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025 H41 #19 C14 #16 3.790 -0.025 0.025 -0.049 0.000 3.793 0.025 H41 #19 H31 #17 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H42 #20 P2 #4 3.579 -0.058 0.038 -0.095 0.000 3.449 0.061 H42 #20 C6 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H42 #20 C7 #9 2.678 0.484 0.864 -0.380 0.000 3.599 0.028 H42 #20 C8 #10 2.706 0.423 0.778 -0.356 0.000 3.599 0.028 H42 #20 C9 #11 3.303 0.015 0.136 -0.121 0.000 3.793 0.025 H42 #20 C10 #12 3.288 0.019 0.143 -0.125 0.000 3.793 0.025 H51 #21 O1 #3 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H51 #21 N3 #5 3.398 -0.019 0.072 -0.091 0.000 3.667 0.028 H51 #21 H31 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H51 #21 H32 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H51 #21 H41 #19 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H51 #21 H42 #20 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H52 #22 O1 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H52 #22 P2 #4 3.355 -0.059 0.086 -0.145 0.000 3.449 0.061 H52 #22 N3 #5 2.719 0.500 0.884 -0.384 0.000 3.667 0.028 H52 #22 H31 #17 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H52 #22 H32 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H52 #22 H41 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H52 #22 H42 #20 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H7 #23 O11 #2 2.654 0.262 0.585 -0.323 0.000 3.368 0.034 H7 #23 P2 #4 2.695 0.526 1.126 -0.600 0.000 3.449 0.061 H7 #23 C4 #6 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028 H7 #23 C10 #12 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025 H7 #23 C13 #15 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #23 C14 #16 2.579 1.179 1.771 -0.592 0.000 3.793 0.025 H81 #24 N3 #5 2.859 0.250 0.529 -0.279 0.000 3.667 0.028 H81 #24 C4 #6 2.894 0.152 0.383 -0.231 0.000 3.599 0.028 H81 #24 C9 #11 2.901 0.293 0.572 -0.279 0.000 3.793 0.025 H81 #24 C10 #12 2.890 0.309 0.595 -0.286 0.000 3.793 0.025 H81 #24 H42 #20 2.180 0.441 0.759 -0.319 0.000 2.970 0.022 H81 #24 H7 #23 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022 H82 #25 N3 #5 2.717 0.506 0.892 -0.386 0.000 3.667 0.028 H82 #25 C4 #6 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H82 #25 C9 #11 3.503 -0.016 0.067 -0.083 0.000 3.793 0.025 H82 #25 H42 #20 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022 H82 #25 H7 #23 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H83 #26 N3 #5 3.434 -0.022 0.063 -0.085 0.000 3.667 0.028 H83 #26 C9 #11 2.795 0.480 0.835 -0.355 0.000 3.793 0.025 H83 #26 C10 #12 3.206 0.045 0.192 -0.147 0.000 3.793 0.025 H83 #26 C14 #16 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025 H83 #26 H7 #23 2.396 0.111 0.285 -0.174 0.000 2.970 0.022 H10 #27 N3 #5 3.471 -0.024 0.055 -0.079 -11.429 3.667 0.028 H10 #27 C4 #6 3.141 0.015 0.151 -0.136 4.215 3.599 0.028 H10 #27 C7 #9 2.804 0.256 0.540 -0.283 5.413 3.599 0.028 H10 #27 C8 #10 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H10 #27 C12 #14 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025 H10 #27 C13 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #27 C14 #16 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025 H10 #27 H41 #19 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022 H10 #27 H42 #20 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022 H10 #27 H81 #24 2.277 0.249 0.490 -0.241 0.000 2.970 0.022 H10 #27 H83 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H11 #28 C9 #11 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025 H11 #28 C13 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H11 #28 C14 #16 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H11 #28 H10 #27 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H12 #29 C9 #11 3.903 -0.024 0.017 -0.041 -1.808 3.793 0.025 H12 #29 C10 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #29 C14 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #29 H11 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H13 #30 C9 #11 3.420 -0.007 0.089 -0.097 -1.545 3.793 0.025 H13 #30 C10 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H13 #30 C11 #13 3.395 -0.004 0.097 -0.101 -1.626 3.793 0.025 H13 #30 H12 #29 2.480 0.054 0.193 -0.139 2.214 2.970 0.022 H14 #31 F1 #1 2.977 -0.040 0.041 -0.081 -5.414 2.981 0.040 H14 #31 O11 #2 3.029 -0.008 0.129 -0.138 -11.323 3.368 0.034 H14 #31 P2 #4 3.222 -0.046 0.143 -0.189 23.874 3.449 0.061 H14 #31 N3 #5 3.421 -0.021 0.067 -0.087 -11.595 3.667 0.028 H14 #31 C7 #9 2.731 0.374 0.709 -0.336 5.555 3.599 0.028 H14 #31 C10 #12 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H14 #31 C11 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H14 #31 C12 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H14 #31 H7 #23 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H14 #31 H13 #30 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DACYIP RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20 C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1 C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5 H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5 H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5 C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5 H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5 H51G #33 5 H52G #34 5 H53G #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC H51G #33 HC H52G #34 HC H53G #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.01608 Bond Stretching 3.27780 Angle Bending 7.33046 Out-of-Plane Bending 0.00000 Stretch-Bend 0.54914 Bond Torsion Rotatable Bonds 0.59644 Ring Bonds 5.16302 Total Torsion 5.75946 Nonbonded vdW Repulsion 56.73501 vdW Attraction -39.58013 Net vdW 17.15489 Electrostatic -27.05566 RMS gradient = 1.74E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S9 #1 P1 #2 72 25 0 1.961 1.950 0.011 0.030 3.744 P1 #2 N7 #3 25 8 0 1.671 1.660 0.011 0.042 4.629 P1 #2 C2 #4 25 20 0 1.854 1.838 0.016 0.046 2.718 P1 #2 C2G #22 25 20 0 1.854 1.838 0.016 0.046 2.718 N7 #3 C8 #9 8 1 0 1.466 1.451 0.015 0.076 5.084 N7 #3 C8G #23 8 1 0 1.466 1.451 0.015 0.077 5.084 C2 #4 C3 #5 20 20 0 1.585 1.526 0.059 0.809 3.663 C2 #4 C4 #6 20 1 0 1.535 1.504 0.031 0.309 4.650 C2 #4 C5 #7 20 1 0 1.532 1.504 0.028 0.244 4.650 C3 #5 C6 #8 20 1 0 1.526 1.504 0.022 0.159 4.650 C3 #5 H31 #10 20 5 0 1.104 1.093 0.011 0.038 4.852 C3 #5 C2G #22 20 20 0 1.585 1.526 0.059 0.807 3.663 C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H42 #12 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #6 H43 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #7 H51 #14 1 5 0 1.088 1.093 -0.005 0.007 4.766 C5 #7 H52 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H53 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #8 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #8 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #8 H62G #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #9 H81 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #9 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #9 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C2G #22 C4G #25 20 1 0 1.535 1.504 0.031 0.310 4.650 C2G #22 C5G #26 20 1 0 1.532 1.504 0.028 0.244 4.650 C8G #23 H81G #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8G #23 H82G #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C8G #23 H83G #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C4G #25 H41G #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C4G #25 H42G #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C4G #25 H43G #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C5G #26 H51G #33 1 5 0 1.088 1.093 -0.005 0.007 4.766 C5G #26 H52G #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C5G #26 H53G #35 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.2778 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S9 P1 #2 N7 72 25 8 0 115.841 117.767 -1.926 0.080 0.977 S9 P1 #2 C2 72 25 20 0 116.015 111.595 4.420 0.401 0.965 S9 P1 #2 C2G 72 25 20 0 116.014 111.595 4.419 0.400 0.965 N7 P1 #2 C2 8 25 20 0 111.734 108.094 3.640 0.286 1.010 N7 P1 #2 C2G 8 25 20 0 111.733 108.094 3.639 0.286 1.010 C2 P1 #2 C2G 20 25 20 4 80.613 85.039 -4.426 0.540 1.220 P1 N7 #3 C8 25 8 1 0 116.662 117.482 -0.820 0.013 0.865 P1 N7 #3 C8G 25 8 1 0 116.663 117.482 -0.819 0.013 0.865 C8 N7 #3 C8G 1 8 1 0 108.073 107.018 1.055 0.026 1.090 P1 C2 #4 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181 P1 C2 #4 C4 25 20 1 0 116.035 116.096 -0.061 0.000 0.744 P1 C2 #4 C5 25 20 1 0 116.801 116.096 0.705 0.008 0.744 C3 C2 #4 C4 20 20 1 0 111.831 113.313 -1.482 0.024 0.502 C3 C2 #4 C5 20 20 1 0 117.071 113.313 3.758 0.151 0.502 C4 C2 #4 C5 1 20 1 0 108.373 113.131 -4.758 0.484 0.943 C2 C3 #5 C6 20 20 1 0 117.096 113.313 3.783 0.153 0.502 C2 C3 #5 H31 20 20 5 0 109.722 113.940 -4.218 0.226 0.564 C2 C3 #5 C2G 20 20 20 4 98.341 90.294 8.047 1.539 1.149 C6 C3 #5 H31 1 20 5 0 104.765 114.057 -9.292 0.840 0.417 C6 C3 #5 C2G 1 20 20 0 117.098 113.313 3.785 0.154 0.502 H31 C3 #5 C2G 5 20 20 0 109.722 113.940 -4.218 0.226 0.564 C2 C4 #6 H41 20 1 5 0 112.333 111.000 1.333 0.027 0.706 C2 C4 #6 H42 20 1 5 0 110.789 111.000 -0.211 0.001 0.706 C2 C4 #6 H43 20 1 5 0 110.614 111.000 -0.386 0.002 0.706 H41 C4 #6 H42 5 1 5 0 106.962 108.836 -1.874 0.040 0.516 H41 C4 #6 H43 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H42 C4 #6 H43 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 C2 C5 #7 H51 20 1 5 0 113.220 111.000 2.220 0.075 0.706 C2 C5 #7 H52 20 1 5 0 110.910 111.000 -0.090 0.000 0.706 C2 C5 #7 H53 20 1 5 0 110.880 111.000 -0.120 0.000 0.706 H51 C5 #7 H52 5 1 5 0 107.034 108.836 -1.802 0.037 0.516 H51 C5 #7 H53 5 1 5 0 107.563 108.836 -1.273 0.019 0.516 H52 C5 #7 H53 5 1 5 0 106.940 108.836 -1.896 0.041 0.516 C3 C6 #8 H61 20 1 5 0 112.077 111.000 1.077 0.018 0.706 C3 C6 #8 H62 20 1 5 0 110.476 111.000 -0.524 0.004 0.706 C3 C6 #8 H62G 20 1 5 0 110.477 111.000 -0.523 0.004 0.706 H61 C6 #8 H62 5 1 5 0 107.946 108.836 -0.890 0.009 0.516 H61 C6 #8 H62G 5 1 5 0 107.946 108.836 -0.890 0.009 0.516 H62 C6 #8 H62G 5 1 5 0 107.768 108.836 -1.068 0.013 0.516 N7 C8 #9 H81 8 1 5 0 110.873 110.297 0.576 0.005 0.653 N7 C8 #9 H82 8 1 5 0 110.918 110.297 0.621 0.005 0.653 N7 C8 #9 H83 8 1 5 0 111.792 110.297 1.495 0.032 0.653 H81 C8 #9 H82 5 1 5 0 106.880 108.836 -1.956 0.044 0.516 H81 C8 #9 H83 5 1 5 0 108.684 108.836 -0.152 0.000 0.516 H82 C8 #9 H83 5 1 5 0 107.502 108.836 -1.334 0.020 0.516 P1 C2G #22 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181 P1 C2G #22 C4G 25 20 1 0 116.035 116.096 -0.061 0.000 0.744 P1 C2G #22 C5G 25 20 1 0 116.800 116.096 0.704 0.008 0.744 C3 C2G #22 C4G 20 20 1 0 111.830 113.313 -1.483 0.024 0.502 C3 C2G #22 C5G 20 20 1 0 117.071 113.313 3.758 0.151 0.502 C4G C2G #22 C5G 1 20 1 0 108.373 113.131 -4.758 0.484 0.943 N7 C8G #23 H81G 8 1 5 0 110.874 110.297 0.577 0.005 0.653 N7 C8G #23 H82G 8 1 5 0 110.918 110.297 0.621 0.005 0.653 N7 C8G #23 H83G 8 1 5 0 111.793 110.297 1.496 0.032 0.653 H81G C8G #23 H82G 5 1 5 0 106.880 108.836 -1.956 0.044 0.516 H81G C8G #23 H83G 5 1 5 0 108.683 108.836 -0.153 0.000 0.516 H82G C8G #23 H83G 5 1 5 0 107.501 108.836 -1.335 0.020 0.516 C2G C4G #25 H41G 20 1 5 0 112.333 111.000 1.333 0.027 0.706 C2G C4G #25 H42G 20 1 5 0 110.791 111.000 -0.209 0.001 0.706 C2G C4G #25 H43G 20 1 5 0 110.615 111.000 -0.385 0.002 0.706 H41G C4G #25 H42G 5 1 5 0 106.962 108.836 -1.874 0.040 0.516 H41G C4G #25 H43G 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H42G C4G #25 H43G 5 1 5 0 108.054 108.836 -0.782 0.007 0.516 C2G C5G #26 H51G 20 1 5 0 113.224 111.000 2.224 0.075 0.706 C2G C5G #26 H52G 20 1 5 0 110.909 111.000 -0.091 0.000 0.706 C2G C5G #26 H53G 20 1 5 0 110.880 111.000 -0.120 0.000 0.706 H51G C5G #26 H52G 5 1 5 0 107.032 108.836 -1.804 0.037 0.516 H51G C5G #26 H53G 5 1 5 0 107.564 108.836 -1.272 0.018 0.516 H52G C5G #26 H53G 5 1 5 0 106.936 108.836 -1.900 0.041 0.516 TOTAL ANGLE STRAIN ENERGY = 7.3305 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S9 P1 #2 N7 72 25 8 0 115.841 -1.926 0.011 -0.013 0.250 N7 P1 #2 S9 8 25 72 0 115.841 -1.926 0.011 -0.014 0.250 S9 P1 #2 C2 72 25 20 0 116.015 4.420 0.011 0.030 0.250 C2 P1 #2 S9 20 25 72 0 116.015 4.420 0.016 0.043 0.250 S9 P1 #2 C2G 72 25 20 0 116.014 4.419 0.011 0.030 0.250 C2G P1 #2 S9 20 25 72 0 116.014 4.419 0.016 0.043 0.250 N7 P1 #2 C2 8 25 20 0 111.734 3.640 0.011 0.031 0.300 C2 P1 #2 N7 20 25 8 0 111.734 3.640 0.016 0.043 0.300 N7 P1 #2 C2G 8 25 20 0 111.733 3.639 0.011 0.031 0.300 C2G P1 #2 N7 20 25 8 0 111.733 3.639 0.016 0.043 0.300 C2 P1 #2 C2G 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300 C2G P1 #2 C2 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300 P1 N7 #3 C8 25 8 1 0 116.662 -0.820 0.011 -0.012 0.500 C8 N7 #3 P1 1 8 25 0 116.662 -0.820 0.015 -0.009 0.300 P1 N7 #3 C8G 25 8 1 0 116.663 -0.819 0.011 -0.012 0.500 C8G N7 #3 P1 1 8 25 0 116.663 -0.819 0.015 -0.009 0.300 C8 N7 #3 C8G 1 8 1 0 108.073 1.055 0.015 0.012 0.312 C8G N7 #3 C8 1 8 1 0 108.073 1.055 0.015 0.012 0.312 P1 C2 #4 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500 C3 C2 #4 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300 P1 C2 #4 C4 25 20 1 0 116.035 -0.061 0.016 -0.001 0.500 C4 C2 #4 P1 1 20 25 0 116.035 -0.061 0.031 -0.001 0.300 P1 C2 #4 C5 25 20 1 0 116.801 0.705 0.016 0.014 0.500 C5 C2 #4 P1 1 20 25 0 116.801 0.705 0.028 0.015 0.300 C3 C2 #4 C4 20 20 1 0 111.831 -1.482 0.059 -0.001 0.004 C4 C2 #4 C3 1 20 20 0 111.831 -1.482 0.031 -0.021 0.179 C3 C2 #4 C5 20 20 1 0 117.071 3.758 0.059 0.002 0.004 C5 C2 #4 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179 C4 C2 #4 C5 1 20 1 0 108.373 -4.758 0.031 -0.112 0.300 C5 C2 #4 C4 1 20 1 0 108.373 -4.758 0.028 -0.100 0.300 C2 C3 #5 C6 20 20 1 0 117.096 3.783 0.059 0.002 0.004 C6 C3 #5 C2 1 20 20 0 117.096 3.783 0.022 0.038 0.179 C2 C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079 H31 C3 #5 C2 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101 C2 C3 #5 C2G 20 20 20 4 98.341 8.047 0.059 0.336 0.283 C2G C3 #5 C2 20 20 20 4 98.341 8.047 0.059 0.335 0.283 C6 C3 #5 H31 1 20 5 0 104.765 -9.292 0.022 -0.151 0.290 H31 C3 #5 C6 5 20 1 0 104.765 -9.292 0.011 -0.024 0.098 C6 C3 #5 C2G 1 20 20 0 117.098 3.785 0.022 0.038 0.179 C2G C3 #5 C6 20 20 1 0 117.098 3.785 0.059 0.002 0.004 H31 C3 #5 C2G 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101 C2G C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079 C2 C4 #6 H41 20 1 5 0 112.333 1.333 0.031 0.034 0.327 H41 C4 #6 C2 5 1 20 0 112.333 1.333 0.001 0.000 0.069 C2 C4 #6 H42 20 1 5 0 110.789 -0.211 0.031 -0.005 0.327 H42 C4 #6 C2 5 1 20 0 110.789 -0.211 0.003 0.000 0.069 C2 C4 #6 H43 20 1 5 0 110.614 -0.386 0.031 -0.010 0.327 H43 C4 #6 C2 5 1 20 0 110.614 -0.386 0.002 0.000 0.069 H41 C4 #6 H42 5 1 5 0 106.962 -1.874 0.001 0.000 0.115 H42 C4 #6 H41 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115 H41 C4 #6 H43 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H43 C4 #6 H41 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115 H42 C4 #6 H43 5 1 5 0 108.058 -0.778 0.003 -0.001 0.115 H43 C4 #6 H42 5 1 5 0 108.058 -0.778 0.002 0.000 0.115 C2 C5 #7 H51 20 1 5 0 113.220 2.220 0.028 0.051 0.327 H51 C5 #7 C2 5 1 20 0 113.220 2.220 -0.005 -0.002 0.069 C2 C5 #7 H52 20 1 5 0 110.910 -0.090 0.028 -0.002 0.327 H52 C5 #7 C2 5 1 20 0 110.910 -0.090 0.001 0.000 0.069 C2 C5 #7 H53 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327 H53 C5 #7 C2 5 1 20 0 110.880 -0.120 0.003 0.000 0.069 H51 C5 #7 H52 5 1 5 0 107.034 -1.802 -0.005 0.002 0.115 H52 C5 #7 H51 5 1 5 0 107.034 -1.802 0.001 -0.001 0.115 H51 C5 #7 H53 5 1 5 0 107.563 -1.273 -0.005 0.002 0.115 H53 C5 #7 H51 5 1 5 0 107.563 -1.273 0.003 -0.001 0.115 H52 C5 #7 H53 5 1 5 0 106.940 -1.896 0.001 -0.001 0.115 H53 C5 #7 H52 5 1 5 0 106.940 -1.896 0.003 -0.001 0.115 C3 C6 #8 H61 20 1 5 0 112.077 1.077 0.022 0.020 0.327 H61 C6 #8 C3 5 1 20 0 112.077 1.077 0.001 0.000 0.069 C3 C6 #8 H62 20 1 5 0 110.476 -0.524 0.022 -0.010 0.327 H62 C6 #8 C3 5 1 20 0 110.476 -0.524 0.002 0.000 0.069 C3 C6 #8 H62G 20 1 5 0 110.477 -0.523 0.022 -0.010 0.327 H62G C6 #8 C3 5 1 20 0 110.477 -0.523 0.002 0.000 0.069 H61 C6 #8 H62 5 1 5 0 107.946 -0.890 0.001 0.000 0.115 H62 C6 #8 H61 5 1 5 0 107.946 -0.890 0.002 0.000 0.115 H61 C6 #8 H62G 5 1 5 0 107.946 -0.890 0.001 0.000 0.115 H62G C6 #8 H61 5 1 5 0 107.946 -0.890 0.002 0.000 0.115 H62 C6 #8 H62G 5 1 5 0 107.768 -1.068 0.002 -0.001 0.115 H62G C6 #8 H62 5 1 5 0 107.768 -1.068 0.002 -0.001 0.115 N7 C8 #9 H81 8 1 5 0 110.873 0.576 0.015 0.008 0.358 H81 C8 #9 N7 5 1 8 0 110.873 0.576 0.002 0.000 0.027 N7 C8 #9 H82 8 1 5 0 110.918 0.621 0.015 0.008 0.358 H82 C8 #9 N7 5 1 8 0 110.918 0.621 0.000 0.000 0.027 N7 C8 #9 H83 8 1 5 0 111.792 1.495 0.015 0.020 0.358 H83 C8 #9 N7 5 1 8 0 111.792 1.495 0.002 0.000 0.027 H81 C8 #9 H82 5 1 5 0 106.880 -1.956 0.002 -0.001 0.115 H82 C8 #9 H81 5 1 5 0 106.880 -1.956 0.000 0.000 0.115 H81 C8 #9 H83 5 1 5 0 108.684 -0.152 0.002 0.000 0.115 H83 C8 #9 H81 5 1 5 0 108.684 -0.152 0.002 0.000 0.115 H82 C8 #9 H83 5 1 5 0 107.502 -1.334 0.000 0.000 0.115 H83 C8 #9 H82 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115 P1 C2G #22 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500 C3 C2G #22 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300 P1 C2G #22 C4G 25 20 1 0 116.035 -0.061 0.016 -0.001 0.500 C4G C2G #22 P1 1 20 25 0 116.035 -0.061 0.031 -0.001 0.300 P1 C2G #22 C5G 25 20 1 0 116.800 0.704 0.016 0.014 0.500 C5G C2G #22 P1 1 20 25 0 116.800 0.704 0.028 0.015 0.300 C3 C2G #22 C4G 20 20 1 0 111.830 -1.483 0.059 -0.001 0.004 C4G C2G #22 C3 1 20 20 0 111.830 -1.483 0.031 -0.021 0.179 C3 C2G #22 C5G 20 20 1 0 117.071 3.758 0.059 0.002 0.004 C5G C2G #22 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179 C4G C2G #22 C5G 1 20 1 0 108.373 -4.758 0.031 -0.113 0.300 C5G C2G #22 C4G 1 20 1 0 108.373 -4.758 0.028 -0.100 0.300 N7 C8G #23 H81G 8 1 5 0 110.874 0.577 0.015 0.008 0.358 H81G C8G #23 N7 5 1 8 0 110.874 0.577 0.002 0.000 0.027 N7 C8G #23 H82G 8 1 5 0 110.918 0.621 0.015 0.008 0.358 H82G C8G #23 N7 5 1 8 0 110.918 0.621 0.000 0.000 0.027 N7 C8G #23 H83G 8 1 5 0 111.793 1.496 0.015 0.020 0.358 H83G C8G #23 N7 5 1 8 0 111.793 1.496 0.002 0.000 0.027 H81G C8G #23 H82G 5 1 5 0 106.880 -1.956 0.002 -0.001 0.115 H82G C8G #23 H81G 5 1 5 0 106.880 -1.956 0.000 0.000 0.115 H81G C8G #23 H83G 5 1 5 0 108.683 -0.153 0.002 0.000 0.115 H83G C8G #23 H81G 5 1 5 0 108.683 -0.153 0.002 0.000 0.115 H82G C8G #23 H83G 5 1 5 0 107.501 -1.335 0.000 0.000 0.115 H83G C8G #23 H82G 5 1 5 0 107.501 -1.335 0.002 -0.001 0.115 C2G C4G #25 H41G 20 1 5 0 112.333 1.333 0.031 0.034 0.327 H41G C4G #25 C2G 5 1 20 0 112.333 1.333 0.001 0.000 0.069 C2G C4G #25 H42G 20 1 5 0 110.791 -0.209 0.031 -0.005 0.327 H42G C4G #25 C2G 5 1 20 0 110.791 -0.209 0.003 0.000 0.069 C2G C4G #25 H43G 20 1 5 0 110.615 -0.385 0.031 -0.010 0.327 H43G C4G #25 C2G 5 1 20 0 110.615 -0.385 0.002 0.000 0.069 H41G C4G #25 H42G 5 1 5 0 106.962 -1.874 0.001 0.000 0.115 H42G C4G #25 H41G 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115 H41G C4G #25 H43G 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H43G C4G #25 H41G 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115 H42G C4G #25 H43G 5 1 5 0 108.054 -0.782 0.003 -0.001 0.115 H43G C4G #25 H42G 5 1 5 0 108.054 -0.782 0.002 0.000 0.115 C2G C5G #26 H51G 20 1 5 0 113.224 2.224 0.028 0.051 0.327 H51G C5G #26 C2G 5 1 20 0 113.224 2.224 -0.005 -0.002 0.069 C2G C5G #26 H52G 20 1 5 0 110.909 -0.091 0.028 -0.002 0.327 H52G C5G #26 C2G 5 1 20 0 110.909 -0.091 0.001 0.000 0.069 C2G C5G #26 H53G 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327 H53G C5G #26 C2G 5 1 20 0 110.880 -0.120 0.003 0.000 0.069 H51G C5G #26 H52G 5 1 5 0 107.032 -1.804 -0.005 0.002 0.115 H52G C5G #26 H51G 5 1 5 0 107.032 -1.804 0.001 -0.001 0.115 H51G C5G #26 H53G 5 1 5 0 107.564 -1.272 -0.005 0.002 0.115 H53G C5G #26 H51G 5 1 5 0 107.564 -1.272 0.003 -0.001 0.115 H52G C5G #26 H53G 5 1 5 0 106.936 -1.900 0.001 -0.001 0.115 H53G C5G #26 H52G 5 1 5 0 106.936 -1.900 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5491 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N7 C8 C8G #23 25 8 1 1 43.332 0.000 0.000 P1 N7 C8G C8 #9 25 8 1 1 -43.332 0.000 0.000 C8 N7 C8G P1 #2 1 8 1 25 40.172 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S9 P1 #2 N7 #3 C8 72 25 8 1 0 64.919 0.005 0.000 0.000 0.316 S9 P1 #2 N7 #3 C8G 72 25 8 1 0 -64.917 0.005 0.000 0.000 0.316 S9 P1 #2 C2 #4 C3 72 25 20 20 0 92.565 0.142 0.000 0.000 0.251 S9 P1 #2 C2 #4 C4 72 25 20 1 0 -19.541 0.191 0.000 0.000 0.251 S9 P1 #2 C2 #4 C5 72 25 20 1 0 -149.315 0.130 0.000 0.000 0.251 S9 P1 #2 C2G #22 C3 72 25 20 20 0 -92.566 0.142 0.000 0.000 0.251 S9 P1 #2 C2G #22 C4G 72 25 20 1 0 19.540 0.191 0.000 0.000 0.251 S9 P1 #2 C2G #22 C5G 72 25 20 1 0 149.315 0.130 0.000 0.000 0.251 P1 N7 #3 C8 #9 H81 25 8 1 5 0 166.225 0.045 0.000 -0.300 0.500 P1 N7 #3 C8 #9 H82 25 8 1 5 0 47.641 -0.113 0.000 -0.300 0.500 P1 N7 #3 C8 #9 H83 25 8 1 5 0 -72.329 -0.222 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H81G 25 8 1 5 0 -166.226 0.045 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H82G 25 8 1 5 0 -47.641 -0.113 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H83G 25 8 1 5 0 72.328 -0.222 0.000 -0.300 0.500 P1 C2 #4 C3 #5 C6 25 20 20 1 0 152.087 0.089 0.000 0.000 0.200 P1 C2 #4 C3 #5 H31 25 20 20 5 0 -88.735 0.093 0.000 0.000 0.200 P1 C2 #4 C3 #5 C2G 25 20 20 20 4 25.776 0.000 0.000 0.000 0.000 P1 C2 #4 C4 #6 H41 25 20 1 5 0 52.051 0.015 0.000 0.000 0.350 P1 C2 #4 C4 #6 H42 25 20 1 5 0 171.610 0.017 0.000 0.000 0.350 P1 C2 #4 C4 #6 H43 25 20 1 5 0 -68.586 0.017 0.000 0.000 0.350 P1 C2 #4 C5 #7 H51 25 20 1 5 0 -42.480 0.069 0.000 0.000 0.350 P1 C2 #4 C5 #7 H52 25 20 1 5 0 77.861 0.071 0.000 0.000 0.350 P1 C2 #4 C5 #7 H53 25 20 1 5 0 -163.482 0.061 0.000 0.000 0.350 P1 C2G #22 C3 #5 C2 25 20 20 20 4 -25.776 0.000 0.000 0.000 0.000 P1 C2G #22 C3 #5 C6 25 20 20 1 0 -152.084 0.089 0.000 0.000 0.200 P1 C2G #22 C3 #5 H31 25 20 20 5 0 88.735 0.093 0.000 0.000 0.200 P1 C2G #22 C4G #25 H41G 25 20 1 5 0 -52.051 0.015 0.000 0.000 0.350 P1 C2G #22 C4G #25 H42G 25 20 1 5 0 -171.611 0.017 0.000 0.000 0.350 P1 C2G #22 C4G #25 H43G 25 20 1 5 0 68.587 0.017 0.000 0.000 0.350 P1 C2G #22 C5G #26 H51G 25 20 1 5 0 42.478 0.069 0.000 0.000 0.350 P1 C2G #22 C5G #26 H52G 25 20 1 5 0 -77.863 0.071 0.000 0.000 0.350 P1 C2G #22 C5G #26 H53G 25 20 1 5 0 163.484 0.061 0.000 0.000 0.350 N7 P1 #2 C2 #4 C3 8 25 20 20 0 -131.652 0.228 0.000 0.000 0.251 N7 P1 #2 C2 #4 C4 8 25 20 1 0 116.241 0.249 0.000 0.000 0.251 N7 P1 #2 C2 #4 C5 8 25 20 1 0 -13.533 0.221 0.000 0.000 0.251 N7 P1 #2 C2G #22 C3 8 25 20 20 0 131.654 0.228 0.000 0.000 0.251 N7 P1 #2 C2G #22 C4G 8 25 20 1 0 -116.240 0.249 0.000 0.000 0.251 N7 P1 #2 C2G #22 C5G 8 25 20 1 0 13.535 0.221 0.000 0.000 0.251 C2 P1 #2 N7 #3 C8 20 25 8 1 0 -70.946 0.025 0.000 0.000 0.316 C2 P1 #2 N7 #3 C8G 20 25 8 1 0 159.218 0.085 0.000 0.000 0.316 C2 P1 #2 C2G #22 C3 20 25 20 20 4 21.890 0.177 0.000 0.000 0.251 C2 P1 #2 C2G #22 C4G 20 25 20 1 0 133.996 0.219 0.000 0.000 0.251 C2 P1 #2 C2G #22 C5G 20 25 20 1 0 -96.229 0.166 0.000 0.000 0.251 C2 C3 #5 C6 #8 H61 20 20 1 5 0 -58.207 0.001 0.000 0.000 0.361 C2 C3 #5 C6 #8 H62 20 20 1 5 0 -178.630 0.000 0.000 0.000 0.361 C2 C3 #5 C6 #8 H62G 20 20 1 5 0 62.216 0.001 0.000 0.000 0.361 C2 C3 #5 C2G #22 C4G 20 20 20 1 0 -142.038 0.067 -0.063 -0.064 0.140 C2 C3 #5 C2G #22 C5G 20 20 20 1 0 92.084 -0.017 -0.063 -0.064 0.140 C3 C2 #4 P1 #2 C2G 20 20 25 20 4 -21.890 0.177 0.000 0.000 0.251 C3 C2 #4 C4 #6 H41 20 20 1 5 0 -43.726 0.062 0.000 0.000 0.361 C3 C2 #4 C4 #6 H42 20 20 1 5 0 75.832 0.059 0.000 0.000 0.361 C3 C2 #4 C4 #6 H43 20 20 1 5 0 -164.363 0.057 0.000 0.000 0.361 C3 C2 #4 C5 #7 H51 20 20 1 5 0 56.637 0.003 0.000 0.000 0.361 C3 C2 #4 C5 #7 H52 20 20 1 5 0 176.978 0.002 0.000 0.000 0.361 C3 C2 #4 C5 #7 H53 20 20 1 5 0 -64.365 0.005 0.000 0.000 0.361 C3 C2G #22 C4G #25 H41G 20 20 1 5 0 43.726 0.062 0.000 0.000 0.361 C3 C2G #22 C4G #25 H42G 20 20 1 5 0 -75.834 0.059 0.000 0.000 0.361 C3 C2G #22 C4G #25 H43G 20 20 1 5 0 164.364 0.057 0.000 0.000 0.361 C3 C2G #22 C5G #26 H51G 20 20 1 5 0 -56.640 0.003 0.000 0.000 0.361 C3 C2G #22 C5G #26 H52G 20 20 1 5 0 -176.980 0.002 0.000 0.000 0.361 C3 C2G #22 C5G #26 H53G 20 20 1 5 0 64.367 0.005 0.000 0.000 0.361 C4 C2 #4 P1 #2 C2G 1 20 25 20 0 -133.996 0.219 0.000 0.000 0.251 C4 C2 #4 C3 #5 C6 1 20 20 1 0 -91.652 0.109 0.000 0.000 0.200 C4 C2 #4 C3 #5 H31 1 20 20 5 0 27.526 0.276 0.067 0.081 0.347 C4 C2 #4 C3 #5 C2G 1 20 20 20 0 142.038 0.067 -0.063 -0.064 0.140 C4 C2 #4 C5 #7 H51 1 20 1 5 0 -175.788 0.004 0.000 0.000 0.350 C4 C2 #4 C5 #7 H52 1 20 1 5 0 -55.448 0.005 0.000 0.000 0.350 C4 C2 #4 C5 #7 H53 1 20 1 5 0 63.209 0.002 0.000 0.000 0.350 C5 C2 #4 P1 #2 C2G 1 20 25 20 0 96.230 0.166 0.000 0.000 0.251 C5 C2 #4 C3 #5 C6 1 20 20 1 0 34.226 0.078 0.000 0.000 0.200 C5 C2 #4 C3 #5 H31 1 20 20 5 0 153.404 0.163 0.067 0.081 0.347 C5 C2 #4 C3 #5 C2G 1 20 20 20 0 -92.084 -0.017 -0.063 -0.064 0.140 C5 C2 #4 C4 #6 H41 1 20 1 5 0 -174.240 0.008 0.000 0.000 0.350 C5 C2 #4 C4 #6 H42 1 20 1 5 0 -54.681 0.007 0.000 0.000 0.350 C5 C2 #4 C4 #6 H43 1 20 1 5 0 65.124 0.006 0.000 0.000 0.350 C6 C3 #5 C2G #22 C4G 1 20 20 1 0 91.654 0.109 0.000 0.000 0.200 C6 C3 #5 C2G #22 C5G 1 20 20 1 0 -34.224 0.078 0.000 0.000 0.200 C8 N7 #3 P1 #2 C2G 1 8 25 20 0 -159.220 0.085 0.000 0.000 0.316 C8 N7 #3 C8G #23 H81G 1 8 1 5 0 59.981 0.006 0.393 -0.385 0.562 C8 N7 #3 C8G #23 H82G 1 8 1 5 0 178.566 0.001 0.393 -0.385 0.562 C8 N7 #3 C8G #23 H83G 1 8 1 5 0 -61.465 -0.006 0.393 -0.385 0.562 H31 C3 #5 C6 #8 H61 5 20 1 5 0 180.000 0.000 0.000 0.000 0.344 H31 C3 #5 C6 #8 H62 5 20 1 5 0 59.577 0.000 0.000 0.000 0.344 H31 C3 #5 C6 #8 H62G 5 20 1 5 0 -59.577 0.000 0.000 0.000 0.344 H31 C3 #5 C2G #22 C4G 5 20 20 1 0 -27.527 0.276 0.067 0.081 0.347 H31 C3 #5 C2G #22 C5G 5 20 20 1 0 -153.404 0.163 0.067 0.081 0.347 H61 C6 #8 C3 #5 C2G 5 1 20 20 0 58.205 0.001 0.000 0.000 0.361 H62 C6 #8 C3 #5 C2G 5 1 20 20 0 -62.218 0.001 0.000 0.000 0.361 H81 C8 #9 N7 #3 C8G 5 1 8 1 0 -59.982 0.006 0.393 -0.385 0.562 H82 C8 #9 N7 #3 C8G 5 1 8 1 0 -178.566 0.001 0.393 -0.385 0.562 H83 C8 #9 N7 #3 C8G 5 1 8 1 0 61.464 -0.006 0.393 -0.385 0.562 C2G P1 #2 N7 #3 C8G 20 25 8 1 0 70.944 0.025 0.000 0.000 0.316 C2G C3 #5 C6 #8 H62G 20 20 1 5 0 178.628 0.000 0.000 0.000 0.361 C4G C2G #22 C5G #26 H51G 1 20 1 5 0 175.787 0.004 0.000 0.000 0.350 C4G C2G #22 C5G #26 H52G 1 20 1 5 0 55.446 0.005 0.000 0.000 0.350 C4G C2G #22 C5G #26 H53G 1 20 1 5 0 -63.207 0.002 0.000 0.000 0.350 C5G C2G #22 C4G #25 H41G 1 20 1 5 0 174.240 0.008 0.000 0.000 0.350 C5G C2G #22 C4G #25 H42G 1 20 1 5 0 54.680 0.007 0.000 0.000 0.350 C5G C2G #22 C4G #25 H43G 1 20 1 5 0 -65.122 0.006 0.000 0.000 0.350 TOTAL TORSION STRAIN ENERGY = 5.7595 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.304 17.155 56.735 -39.580 -27.056 0.596 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 S9 #1 3.542 0.604 1.549 -0.945 0.000 4.393 0.117 C3 #5 N7 #3 3.698 -0.049 0.178 -0.227 0.000 3.984 0.070 C4 #6 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117 C4 #6 N7 #3 4.013 -0.069 0.064 -0.133 0.000 3.984 0.070 C5 #7 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117 C5 #7 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070 C6 #8 S9 #1 5.064 -0.074 0.018 -0.092 0.000 4.393 0.117 C6 #8 P1 #2 3.775 -0.130 0.164 -0.294 0.000 3.842 0.131 C6 #8 C4 #6 3.481 0.010 0.313 -0.303 0.000 3.938 0.068 C6 #8 C5 #7 3.083 0.573 1.237 -0.663 0.000 3.938 0.068 C8 #9 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117 C8 #9 C2 #4 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068 C8 #9 C4 #6 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068 C8 #9 C5 #7 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068 H31 #10 S9 #1 3.326 0.246 0.576 -0.331 0.000 4.182 0.037 H31 #10 P1 #2 2.772 0.331 0.832 -0.500 0.000 3.449 0.061 H31 #10 C4 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028 H31 #10 C5 #7 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 H41 #11 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037 H41 #11 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061 H41 #11 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H41 #11 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H41 #11 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H41 #11 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022 H42 #12 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037 H42 #12 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061 H42 #12 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028 H42 #12 C5 #7 2.690 0.458 0.827 -0.370 0.000 3.599 0.028 H42 #12 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H42 #12 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H43 #13 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037 H43 #13 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061 H43 #13 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028 H43 #13 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H43 #13 C5 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H43 #13 C8 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H51 #14 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061 H51 #14 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028 H51 #14 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H51 #14 C4 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H51 #14 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H51 #14 C8 #9 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H52 #15 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061 H52 #15 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028 H52 #15 C3 #5 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028 H52 #15 C4 #6 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H52 #15 C8 #9 3.090 0.031 0.183 -0.152 0.000 3.599 0.028 H52 #15 H42 #12 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022 H52 #15 H43 #13 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H53 #16 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061 H53 #16 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H53 #16 C4 #6 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H53 #16 C6 #8 2.875 0.171 0.411 -0.241 0.000 3.599 0.028 H53 #16 H42 #12 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 H61 #17 C2 #4 2.930 0.122 0.335 -0.214 0.000 3.599 0.028 H61 #17 C5 #7 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H61 #17 H31 #10 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H61 #17 H51 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H61 #17 H53 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H62 #18 C2 #4 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 H62 #18 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022 H81 #19 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061 H82 #20 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037 H82 #20 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061 H82 #20 C2 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H82 #20 C4 #6 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H82 #20 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H82 #20 H43 #13 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022 H82 #20 H52 #15 2.254 0.286 0.544 -0.257 0.000 2.970 0.022 H83 #21 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037 H83 #21 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061 C2G #22 C4 #6 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068 C2G #22 C5 #7 3.284 0.176 0.618 -0.442 0.000 3.938 0.068 C2G #22 C8 #9 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068 C2G #22 H41 #11 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 C2G #22 H51 #14 3.109 0.024 0.170 -0.145 0.000 3.599 0.028 C2G #22 H61 #17 2.930 0.122 0.335 -0.214 0.000 3.599 0.028 C2G #22 H62 #18 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 C8G #23 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117 C8G #23 C2 #4 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068 C8G #23 H81 #19 2.627 0.615 1.045 -0.430 0.000 3.599 0.028 C8G #23 H82 #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 C8G #23 H83 #21 2.653 0.546 0.950 -0.404 0.000 3.599 0.028 C8G #23 C2G #22 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068 H62G #24 C2 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H62G #24 C4 #6 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028 H62G #24 C5 #7 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H62G #24 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022 H62G #24 H42 #12 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H62G #24 H53 #16 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H62G #24 C2G #22 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 C4G #25 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117 C4G #25 N7 #3 4.013 -0.069 0.064 -0.133 0.000 3.984 0.070 C4G #25 C2 #4 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068 C4G #25 C6 #8 3.481 0.010 0.313 -0.303 0.000 3.938 0.068 C4G #25 H31 #10 2.622 0.629 1.065 -0.435 0.000 3.599 0.028 C4G #25 H62 #18 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028 C4G #25 C8G #23 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068 C5G #26 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117 C5G #26 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070 C5G #26 C2 #4 3.284 0.176 0.618 -0.442 0.000 3.938 0.068 C5G #26 C5 #7 3.518 -0.007 0.276 -0.283 0.000 3.938 0.068 C5G #26 C6 #8 3.083 0.573 1.237 -0.663 0.000 3.938 0.068 C5G #26 H31 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 C5G #26 H51 #14 2.874 0.172 0.414 -0.242 0.000 3.599 0.028 C5G #26 H61 #17 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 C5G #26 H62 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 C5G #26 C8G #23 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068 H81G #27 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061 H81G #27 C8 #9 2.627 0.615 1.045 -0.430 0.000 3.599 0.028 H81G #27 H81 #19 2.403 0.105 0.275 -0.171 0.000 2.970 0.022 H81G #27 H83 #21 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H82G #28 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037 H82G #28 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061 H82G #28 C8 #9 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H82G #28 C2G #22 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H82G #28 C4G #25 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H82G #28 C5G #26 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H83G #29 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037 H83G #29 P1 #2 3.036 0.016 0.293 -0.278 0.000 3.449 0.061 H83G #29 C8 #9 2.653 0.546 0.950 -0.404 0.000 3.599 0.028 H83G #29 H81 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H83G #29 H83 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H41G #30 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037 H41G #30 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061 H41G #30 C2 #4 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 H41G #30 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H41G #30 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H41G #30 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022 H41G #30 C5G #26 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H42G #31 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037 H42G #31 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061 H42G #31 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028 H42G #31 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H42G #31 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H42G #31 H62 #18 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H42G #31 C5G #26 2.690 0.458 0.827 -0.370 0.000 3.599 0.028 H43G #32 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037 H43G #32 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061 H43G #32 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028 H43G #32 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H43G #32 C8G #23 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H43G #32 C5G #26 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H43G #32 H82G #28 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022 H51G #33 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061 H51G #33 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028 H51G #33 C2 #4 3.109 0.024 0.170 -0.145 0.000 3.599 0.028 H51G #33 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H51G #33 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028 H51G #33 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H51G #33 H51 #14 2.011 1.080 1.614 -0.534 0.000 2.970 0.022 H51G #33 H61 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H51G #33 C8G #23 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H51G #33 C4G #25 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H52G #34 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061 H52G #34 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028 H52G #34 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028 H52G #34 C8G #23 3.089 0.031 0.183 -0.152 0.000 3.599 0.028 H52G #34 C4G #25 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H52G #34 H82G #28 2.254 0.286 0.544 -0.257 0.000 2.970 0.022 H52G #34 H42G #31 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022 H52G #34 H43G #32 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H53G #35 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061 H53G #35 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H53G #35 C6 #8 2.876 0.171 0.411 -0.241 0.000 3.599 0.028 H53G #35 H61 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H53G #35 H62 #18 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H53G #35 C4G #25 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H53G #35 H42G #31 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DADDAN RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6 N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1 C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5 H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5 H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5 H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430 N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408 C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408 C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061 C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.11976 Bond Stretching 2.21981 Angle Bending 15.67251 Out-of-Plane Bending 0.25603 Stretch-Bend -0.35561 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -1.43152 Total Torsion -1.43152 Nonbonded vdW Repulsion 54.44776 vdW Attraction -35.47554 Net vdW 18.97222 Electrostatic -49.45321 RMS gradient = 1.93E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O10 #1 C9 #13 6 1 0 1.431 1.418 0.013 0.056 5.047 O10 #1 C11 #14 6 3 0 1.361 1.355 0.006 0.016 5.801 O11 #2 C11 #14 7 3 0 1.222 1.222 0.000 0.000 12.950 O14 #3 C14 #17 7 3 0 1.222 1.222 0.000 0.000 12.950 O15 #4 C7 #11 6 1 0 1.441 1.418 0.023 0.180 5.047 O15 #4 C14 #17 6 3 0 1.357 1.355 0.002 0.002 5.801 N4 #5 C3 #8 8 1 0 1.475 1.451 0.024 0.199 5.084 N4 #5 C5 #9 8 1 0 1.469 1.451 0.018 0.110 5.084 N4 #5 C8 #12 8 1 0 1.499 1.451 0.048 0.765 5.084 C1 #6 C2 #7 2 2 0 1.338 1.333 0.005 0.016 9.505 C1 #6 C8 #12 2 1 0 1.498 1.482 0.016 0.078 4.539 C1 #6 C9 #13 2 1 0 1.493 1.482 0.011 0.040 4.539 C2 #7 C3 #8 2 1 0 1.489 1.482 0.007 0.016 4.539 C2 #7 H2 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170 C3 #8 H31 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #8 H32 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 C6 #10 1 1 0 1.520 1.508 0.012 0.042 4.258 C5 #9 H51 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H52 #24 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #10 C7 #11 1 1 0 1.519 1.508 0.011 0.038 4.258 C6 #10 H61 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #10 H62 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.411 4.258 C7 #11 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C9 #13 H91 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #13 H92 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #14 C12 #15 3 1 0 1.510 1.492 0.018 0.091 4.190 C12 #15 C13 #16 1 1 0 1.521 1.508 0.013 0.050 4.258 C12 #15 H121 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #15 H122 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #16 C14 #17 1 3 0 1.507 1.492 0.015 0.063 4.190 C13 #16 H131 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #16 H132 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.2198 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 O10 #1 C11 1 6 3 0 116.066 108.055 8.011 1.226 0.923 C7 O15 #4 C14 1 6 3 0 116.302 108.055 8.247 1.297 0.923 C3 N4 #5 C5 1 8 1 0 112.579 107.018 5.561 0.710 1.090 C3 N4 #5 C8 1 8 1 0 107.230 107.018 0.212 0.001 1.090 C5 N4 #5 C8 1 8 1 0 107.019 107.018 0.001 0.000 1.090 C2 C1 #6 C8 2 2 1 0 109.930 122.141 -12.211 2.384 0.672 C2 C1 #6 C9 2 2 1 0 126.651 122.141 4.510 0.290 0.672 C8 C1 #6 C9 1 2 1 0 123.315 118.043 5.272 0.441 0.752 C1 C2 #7 C3 2 2 1 0 111.498 122.141 -10.643 1.793 0.672 C1 C2 #7 H2 2 2 5 0 125.282 121.004 4.278 0.208 0.535 C3 C2 #7 H2 1 2 5 0 123.203 120.108 3.095 0.092 0.446 N4 C3 #8 C2 8 1 2 0 105.767 111.553 -5.786 0.675 0.884 N4 C3 #8 H31 8 1 5 0 113.636 110.297 3.339 0.156 0.653 N4 C3 #8 H32 8 1 5 0 109.191 110.297 -1.106 0.018 0.653 C2 C3 #8 H31 2 1 5 0 110.436 110.292 0.144 0.000 0.632 C2 C3 #8 H32 2 1 5 0 109.851 110.292 -0.441 0.003 0.632 H31 C3 #8 H32 5 1 5 0 107.928 108.836 -0.908 0.009 0.516 N4 C5 #9 C6 8 1 1 0 104.095 108.290 -4.195 0.309 0.777 N4 C5 #9 H51 8 1 5 0 111.139 110.297 0.842 0.010 0.653 N4 C5 #9 H52 8 1 5 0 112.537 110.297 2.240 0.071 0.653 C6 C5 #9 H51 1 1 5 0 111.717 110.549 1.168 0.019 0.636 C6 C5 #9 H52 1 1 5 0 109.090 110.549 -1.459 0.030 0.636 H51 C5 #9 H52 5 1 5 0 108.256 108.836 -0.580 0.004 0.516 C5 C6 #10 C7 1 1 1 0 102.025 109.608 -7.583 1.130 0.851 C5 C6 #10 H61 1 1 5 0 110.409 110.549 -0.140 0.000 0.636 C5 C6 #10 H62 1 1 5 0 111.452 110.549 0.903 0.011 0.636 C7 C6 #10 H61 1 1 5 0 110.618 110.549 0.069 0.000 0.636 C7 C6 #10 H62 1 1 5 0 113.049 110.549 2.500 0.086 0.636 H61 C6 #10 H62 5 1 5 0 109.143 108.836 0.307 0.001 0.516 O15 C7 #11 C6 6 1 1 0 108.437 108.133 0.304 0.002 0.992 O15 C7 #11 C8 6 1 1 0 110.768 108.133 2.635 0.148 0.992 O15 C7 #11 H7 6 1 5 0 111.873 108.577 3.296 0.182 0.781 C6 C7 #11 C8 1 1 1 0 102.888 109.608 -6.720 0.882 0.851 C6 C7 #11 H7 1 1 5 0 111.965 110.549 1.416 0.028 0.636 C8 C7 #11 H7 1 1 5 0 110.550 110.549 0.001 0.000 0.636 N4 C8 #12 C1 8 1 2 0 105.570 111.553 -5.983 0.723 0.884 N4 C8 #12 C7 8 1 1 0 106.055 108.290 -2.235 0.086 0.777 N4 C8 #12 H8 8 1 5 0 106.475 110.297 -3.822 0.215 0.653 C1 C8 #12 C7 2 1 1 0 119.248 109.445 9.803 1.444 0.736 C1 C8 #12 H8 2 1 5 0 109.641 110.292 -0.651 0.006 0.632 C7 C8 #12 H8 1 1 5 0 109.045 110.549 -1.504 0.032 0.636 O10 C9 #13 C1 6 1 2 0 110.633 108.699 1.934 0.087 1.074 O10 C9 #13 H91 6 1 5 0 111.249 108.577 2.672 0.120 0.781 O10 C9 #13 H92 6 1 5 0 107.070 108.577 -1.507 0.039 0.781 C1 C9 #13 H91 2 1 5 0 112.171 110.292 1.879 0.048 0.632 C1 C9 #13 H92 2 1 5 0 109.145 110.292 -1.147 0.018 0.632 H91 C9 #13 H92 5 1 5 0 106.332 108.836 -2.504 0.072 0.516 O10 C11 #14 O11 6 3 7 0 126.134 124.425 1.709 0.073 1.155 O10 C11 #14 C12 6 3 1 0 109.846 109.716 0.130 0.000 1.043 O11 C11 #14 C12 7 3 1 0 123.960 124.410 -0.450 0.004 0.938 C11 C12 #15 C13 3 1 1 0 110.640 107.517 3.123 0.162 0.777 C11 C12 #15 H121 3 1 5 0 107.829 108.385 -0.556 0.004 0.650 C11 C12 #15 H122 3 1 5 0 109.189 108.385 0.804 0.009 0.650 C13 C12 #15 H121 1 1 5 0 110.344 110.549 -0.205 0.001 0.636 C13 C12 #15 H122 1 1 5 0 112.004 110.549 1.455 0.029 0.636 H121 C12 #15 H122 5 1 5 0 106.672 108.836 -2.164 0.054 0.516 C12 C13 #16 C14 1 1 3 0 109.692 107.517 2.175 0.079 0.777 C12 C13 #16 H131 1 1 5 0 111.940 110.549 1.391 0.027 0.636 C12 C13 #16 H132 1 1 5 0 110.693 110.549 0.144 0.000 0.636 C14 C13 #16 H131 3 1 5 0 109.548 108.385 1.163 0.019 0.650 C14 C13 #16 H132 3 1 5 0 107.975 108.385 -0.410 0.002 0.650 H131 C13 #16 H132 5 1 5 0 106.879 108.836 -1.957 0.044 0.516 O14 C14 #17 O15 7 3 6 0 125.935 124.425 1.510 0.057 1.155 O14 C14 #17 C13 7 3 1 0 124.299 124.410 -0.111 0.000 0.938 O15 C14 #17 C13 6 3 1 0 109.572 109.716 -0.144 0.000 1.043 TOTAL ANGLE STRAIN ENERGY = 15.6725 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 O10 #1 C11 1 6 3 0 116.066 8.011 0.013 -0.039 -0.153 C11 O10 #1 C9 3 6 1 0 116.066 8.011 0.006 0.032 0.252 C7 O15 #4 C14 1 6 3 0 116.302 8.247 0.023 -0.072 -0.153 C14 O15 #4 C7 3 6 1 0 116.302 8.247 0.002 0.013 0.252 C3 N4 #5 C5 1 8 1 0 112.579 5.561 0.024 0.104 0.312 C5 N4 #5 C3 1 8 1 0 112.579 5.561 0.018 0.077 0.312 C3 N4 #5 C8 1 8 1 0 107.230 0.212 0.024 0.004 0.312 C8 N4 #5 C3 1 8 1 0 107.230 0.212 0.048 0.008 0.312 C5 N4 #5 C8 1 8 1 0 107.019 0.001 0.018 0.000 0.312 C8 N4 #5 C5 1 8 1 0 107.019 0.001 0.048 0.000 0.312 C2 C1 #6 C8 2 2 1 0 109.930 -12.211 0.005 -0.031 0.207 C8 C1 #6 C2 1 2 2 0 109.930 -12.211 0.016 -0.098 0.203 C2 C1 #6 C9 2 2 1 0 126.651 4.510 0.005 0.011 0.207 C9 C1 #6 C2 1 2 2 0 126.651 4.510 0.011 0.026 0.203 C8 C1 #6 C9 1 2 1 0 123.315 5.272 0.016 0.052 0.250 C9 C1 #6 C8 1 2 1 0 123.315 5.272 0.011 0.037 0.250 C1 C2 #7 C3 2 2 1 0 111.498 -10.643 0.005 -0.027 0.207 C3 C2 #7 C1 1 2 2 0 111.498 -10.643 0.007 -0.038 0.203 C1 C2 #7 H2 2 2 5 0 125.282 4.278 0.005 0.011 0.207 H2 C2 #7 C1 5 2 2 0 125.282 4.278 -0.002 -0.003 0.157 C3 C2 #7 H2 1 2 5 0 123.203 3.095 0.007 0.012 0.215 H2 C2 #7 C3 5 2 1 0 123.203 3.095 -0.002 -0.002 0.128 N4 C3 #8 C2 8 1 2 0 105.767 -5.786 0.024 -0.126 0.363 C2 C3 #8 N4 2 1 8 0 105.767 -5.786 0.007 -0.022 0.214 N4 C3 #8 H31 8 1 5 0 113.636 3.339 0.024 0.072 0.358 H31 C3 #8 N4 5 1 8 0 113.636 3.339 0.003 0.001 0.027 N4 C3 #8 H32 8 1 5 0 109.191 -1.106 0.024 -0.024 0.358 H32 C3 #8 N4 5 1 8 0 109.191 -1.106 0.002 0.000 0.027 C2 C3 #8 H31 2 1 5 0 110.436 0.144 0.007 0.001 0.234 H31 C3 #8 C2 5 1 2 0 110.436 0.144 0.003 0.000 0.088 C2 C3 #8 H32 2 1 5 0 109.851 -0.441 0.007 -0.002 0.234 H32 C3 #8 C2 5 1 2 0 109.851 -0.441 0.002 0.000 0.088 H31 C3 #8 H32 5 1 5 0 107.928 -0.908 0.003 -0.001 0.115 H32 C3 #8 H31 5 1 5 0 107.928 -0.908 0.002 -0.001 0.115 N4 C5 #9 C6 8 1 1 0 104.095 -4.195 0.018 -0.052 0.282 C6 C5 #9 N4 1 1 8 0 104.095 -4.195 0.012 -0.017 0.136 N4 C5 #9 H51 8 1 5 0 111.139 0.842 0.018 0.013 0.358 H51 C5 #9 N4 5 1 8 0 111.139 0.842 0.001 0.000 0.027 N4 C5 #9 H52 8 1 5 0 112.537 2.240 0.018 0.035 0.358 H52 C5 #9 N4 5 1 8 0 112.537 2.240 0.005 0.001 0.027 C6 C5 #9 H51 1 1 5 0 111.717 1.168 0.012 0.008 0.227 H51 C5 #9 C6 5 1 1 0 111.717 1.168 0.001 0.000 0.070 C6 C5 #9 H52 1 1 5 0 109.090 -1.459 0.012 -0.010 0.227 H52 C5 #9 C6 5 1 1 0 109.090 -1.459 0.005 -0.001 0.070 H51 C5 #9 H52 5 1 5 0 108.256 -0.580 0.001 0.000 0.115 H52 C5 #9 H51 5 1 5 0 108.256 -0.580 0.005 -0.001 0.115 C5 C6 #10 C7 1 1 1 0 102.025 -7.583 0.012 -0.046 0.206 C7 C6 #10 C5 1 1 1 0 102.025 -7.583 0.011 -0.044 0.206 C5 C6 #10 H61 1 1 5 0 110.409 -0.140 0.012 -0.001 0.227 H61 C6 #10 C5 5 1 1 0 110.409 -0.140 0.003 0.000 0.070 C5 C6 #10 H62 1 1 5 0 111.452 0.903 0.012 0.006 0.227 H62 C6 #10 C5 5 1 1 0 111.452 0.903 0.001 0.000 0.070 C7 C6 #10 H61 1 1 5 0 110.618 0.069 0.011 0.000 0.227 H61 C6 #10 C7 5 1 1 0 110.618 0.069 0.003 0.000 0.070 C7 C6 #10 H62 1 1 5 0 113.049 2.500 0.011 0.016 0.227 H62 C6 #10 C7 5 1 1 0 113.049 2.500 0.001 0.001 0.070 H61 C6 #10 H62 5 1 5 0 109.143 0.307 0.003 0.000 0.115 H62 C6 #10 H61 5 1 5 0 109.143 0.307 0.001 0.000 0.115 O15 C7 #11 C6 6 1 1 0 108.437 0.304 0.023 0.007 0.417 C6 C7 #11 O15 1 1 6 0 108.437 0.304 0.011 0.001 0.173 O15 C7 #11 C8 6 1 1 0 110.768 2.635 0.023 0.063 0.417 C8 C7 #11 O15 1 1 6 0 110.768 2.635 0.038 0.044 0.173 O15 C7 #11 H7 6 1 5 0 111.873 3.296 0.023 0.082 0.436 H7 C7 #11 O15 5 1 6 0 111.873 3.296 0.003 0.000 0.013 C6 C7 #11 C8 1 1 1 0 102.888 -6.720 0.011 -0.039 0.206 C8 C7 #11 C6 1 1 1 0 102.888 -6.720 0.038 -0.132 0.206 C6 C7 #11 H7 1 1 5 0 111.965 1.416 0.011 0.009 0.227 H7 C7 #11 C6 5 1 1 0 111.965 1.416 0.003 0.001 0.070 C8 C7 #11 H7 1 1 5 0 110.550 0.001 0.038 0.000 0.227 H7 C7 #11 C8 5 1 1 0 110.550 0.001 0.003 0.000 0.070 N4 C8 #12 C1 8 1 2 0 105.570 -5.983 0.048 -0.262 0.363 C1 C8 #12 N4 2 1 8 0 105.570 -5.983 0.016 -0.050 0.214 N4 C8 #12 C7 8 1 1 0 106.055 -2.235 0.048 -0.076 0.282 C7 C8 #12 N4 1 1 8 0 106.055 -2.235 0.038 -0.029 0.136 N4 C8 #12 H8 8 1 5 0 106.475 -3.822 0.048 -0.165 0.358 H8 C8 #12 N4 5 1 8 0 106.475 -3.822 0.005 -0.001 0.027 C1 C8 #12 C7 2 1 1 0 119.248 9.803 0.016 0.076 0.197 C7 C8 #12 C1 1 1 2 0 119.248 9.803 0.038 0.127 0.136 C1 C8 #12 H8 2 1 5 0 109.641 -0.651 0.016 -0.006 0.234 H8 C8 #12 C1 5 1 2 0 109.641 -0.651 0.005 -0.001 0.088 C7 C8 #12 H8 1 1 5 0 109.045 -1.504 0.038 -0.033 0.227 H8 C8 #12 C7 5 1 1 0 109.045 -1.504 0.005 -0.001 0.070 O10 C9 #13 C1 6 1 2 0 110.633 1.934 0.013 0.024 0.387 C1 C9 #13 O10 2 1 6 0 110.633 1.934 0.011 0.010 0.183 O10 C9 #13 H91 6 1 5 0 111.249 2.672 0.013 0.037 0.436 H91 C9 #13 O10 5 1 6 0 111.249 2.672 0.004 0.000 0.013 O10 C9 #13 H92 6 1 5 0 107.070 -1.507 0.013 -0.021 0.436 H92 C9 #13 O10 5 1 6 0 107.070 -1.507 0.003 0.000 0.013 C1 C9 #13 H91 2 1 5 0 112.171 1.879 0.011 0.012 0.234 H91 C9 #13 C1 5 1 2 0 112.171 1.879 0.004 0.002 0.088 C1 C9 #13 H92 2 1 5 0 109.145 -1.147 0.011 -0.008 0.234 H92 C9 #13 C1 5 1 2 0 109.145 -1.147 0.003 -0.001 0.088 H91 C9 #13 H92 5 1 5 0 106.332 -2.504 0.004 -0.003 0.115 H92 C9 #13 H91 5 1 5 0 106.332 -2.504 0.003 -0.002 0.115 O10 C11 #14 O11 6 3 7 0 126.134 1.709 0.006 0.013 0.494 O11 C11 #14 O10 7 3 6 0 126.134 1.709 0.000 0.001 0.578 O10 C11 #14 C12 6 3 1 0 109.846 0.130 0.006 0.002 0.732 C12 C11 #14 O10 1 3 6 0 109.846 0.130 0.018 0.002 0.338 O11 C11 #14 C12 7 3 1 0 123.960 -0.450 0.000 0.000 0.856 C12 C11 #14 O11 1 3 7 0 123.960 -0.450 0.018 -0.003 0.154 C11 C12 #15 C13 3 1 1 0 110.640 3.123 0.018 0.013 0.092 C13 C12 #15 C11 1 1 3 0 110.640 3.123 0.013 0.022 0.211 C11 C12 #15 H121 3 1 5 0 107.829 -0.556 0.018 -0.004 0.157 H121 C12 #15 C11 5 1 3 0 107.829 -0.556 0.003 0.000 0.115 C11 C12 #15 H122 3 1 5 0 109.189 0.804 0.018 0.006 0.157 H122 C12 #15 C11 5 1 3 0 109.189 0.804 0.003 0.001 0.115 C13 C12 #15 H121 1 1 5 0 110.344 -0.205 0.013 -0.002 0.227 H121 C12 #15 C13 5 1 1 0 110.344 -0.205 0.003 0.000 0.070 C13 C12 #15 H122 1 1 5 0 112.004 1.455 0.013 0.011 0.227 H122 C12 #15 C13 5 1 1 0 112.004 1.455 0.003 0.001 0.070 H121 C12 #15 H122 5 1 5 0 106.672 -2.164 0.003 -0.002 0.115 H122 C12 #15 H121 5 1 5 0 106.672 -2.164 0.003 -0.002 0.115 C12 C13 #16 C14 1 1 3 0 109.692 2.175 0.013 0.015 0.211 C14 C13 #16 C12 3 1 1 0 109.692 2.175 0.015 0.007 0.092 C12 C13 #16 H131 1 1 5 0 111.940 1.391 0.013 0.010 0.227 H131 C13 #16 C12 5 1 1 0 111.940 1.391 0.003 0.001 0.070 C12 C13 #16 H132 1 1 5 0 110.693 0.144 0.013 0.001 0.227 H132 C13 #16 C12 5 1 1 0 110.693 0.144 0.002 0.000 0.070 C14 C13 #16 H131 3 1 5 0 109.548 1.163 0.015 0.007 0.157 H131 C13 #16 C14 5 1 3 0 109.548 1.163 0.003 0.001 0.115 C14 C13 #16 H132 3 1 5 0 107.975 -0.410 0.015 -0.002 0.157 H132 C13 #16 C14 5 1 3 0 107.975 -0.410 0.002 0.000 0.115 H131 C13 #16 H132 5 1 5 0 106.879 -1.957 0.003 -0.002 0.115 H132 C13 #16 H131 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115 O14 C14 #17 O15 7 3 6 0 125.935 1.510 0.000 0.000 0.578 O15 C14 #17 O14 6 3 7 0 125.935 1.510 0.002 0.005 0.494 O14 C14 #17 C13 7 3 1 0 124.299 -0.111 0.000 0.000 0.856 C13 C14 #17 O14 1 3 7 0 124.299 -0.111 0.015 -0.001 0.154 O15 C14 #17 C13 6 3 1 0 109.572 -0.144 0.002 -0.001 0.732 C13 C14 #17 O15 1 3 6 0 109.572 -0.144 0.015 -0.002 0.338 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3556 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N4 C5 C8 #12 1 8 1 1 -57.957 0.000 0.000 C3 N4 C8 C5 #9 1 8 1 1 55.030 0.000 0.000 C5 N4 C8 C3 #8 1 8 1 1 -54.937 0.000 0.000 C2 C1 C8 C9 #13 2 2 1 1 2.917 0.006 0.030 C2 C1 C9 C8 #12 2 2 1 1 -3.418 0.008 0.030 C8 C1 C9 C2 #7 1 2 1 2 3.282 0.007 0.030 C1 C2 C3 H2 #18 2 2 1 5 -1.188 0.000 0.013 C1 C2 H2 C3 #8 2 2 5 1 1.355 0.001 0.013 C3 C2 H2 C1 #6 1 2 5 2 -1.322 0.000 0.013 O10 C11 O11 C12 #15 6 3 7 1 2.590 0.021 0.141 O10 C11 C12 O11 #2 6 3 1 7 -2.223 0.015 0.141 O11 C11 C12 O10 #1 7 3 1 6 2.522 0.020 0.141 O14 C14 O15 C13 #16 7 3 6 1 -4.627 0.066 0.141 O14 C14 C13 O15 #4 7 3 1 6 4.535 0.064 0.141 O15 C14 C13 O14 #3 6 3 1 7 -3.975 0.049 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2560 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O10 C9 #13 C1 #6 C2 6 1 2 2 0 -122.709 -0.654 0.425 0.168 -0.875 O10 C9 #13 C1 #6 C8 6 1 2 1 0 61.383 -0.345 -0.467 0.000 0.490 O10 C11 #14 C12 #15 C13 6 3 1 1 0 85.444 -0.317 -0.117 -0.333 0.202 O10 C11 #14 C12 #15 H121 6 3 1 5 0 -153.800 0.011 0.000 -0.624 0.330 O10 C11 #14 C12 #15 H122 6 3 1 5 0 -38.267 -0.144 0.000 -0.624 0.330 O11 C11 #14 O10 #1 C9 7 3 6 1 0 6.986 -0.118 0.682 7.184 -0.935 O11 C11 #14 C12 #15 C13 7 3 1 1 0 -91.875 0.716 0.825 0.139 0.325 O11 C11 #14 C12 #15 H121 7 3 1 5 0 28.881 0.453 0.659 -1.407 0.308 O11 C11 #14 C12 #15 H122 7 3 1 5 0 144.414 -0.217 0.659 -1.407 0.308 O14 C14 #17 O15 #4 C7 7 3 6 1 0 13.975 0.276 0.682 7.184 -0.935 O14 C14 #17 C13 #16 C12 7 3 1 1 0 -85.740 0.708 0.825 0.139 0.325 O14 C14 #17 C13 #16 H131 7 3 1 5 0 151.016 -0.143 0.659 -1.407 0.308 O14 C14 #17 C13 #16 H132 7 3 1 5 0 34.969 0.252 0.659 -1.407 0.308 O15 C7 #11 C6 #10 C5 6 1 1 1 0 -79.655 1.410 -0.688 1.757 0.477 O15 C7 #11 C6 #10 H61 6 1 1 5 0 162.888 0.131 -0.654 1.072 0.279 O15 C7 #11 C6 #10 H62 6 1 1 5 0 40.146 -0.063 -0.654 1.072 0.279 O15 C7 #11 C8 #12 N4 6 1 1 8 0 95.422 0.192 0.000 0.000 0.300 O15 C7 #11 C8 #12 C1 6 1 1 2 0 -23.347 0.201 0.000 0.000 0.300 O15 C7 #11 C8 #12 H8 6 1 1 5 0 -150.277 0.358 -0.654 1.072 0.279 O15 C14 #17 C13 #16 C12 6 3 1 1 0 89.446 -0.294 -0.117 -0.333 0.202 O15 C14 #17 C13 #16 H131 6 3 1 5 0 -33.797 -0.061 0.000 -0.624 0.330 O15 C14 #17 C13 #16 H132 6 3 1 5 0 -149.844 0.009 0.000 -0.624 0.330 N4 C3 #8 C2 #7 C1 8 1 2 2 5 0.078 -0.650 0.000 0.000 -0.650 N4 C3 #8 C2 #7 H2 8 1 2 5 0 -178.502 0.001 0.000 0.204 0.464 N4 C5 #9 C6 #10 C7 8 1 1 1 5 -42.286 -0.007 0.000 -0.158 0.323 N4 C5 #9 C6 #10 H61 8 1 1 5 0 75.321 -1.571 -0.744 -1.235 0.337 N4 C5 #9 C6 #10 H62 8 1 1 5 0 -163.204 -0.058 -0.744 -1.235 0.337 N4 C8 #12 C1 #6 C2 8 1 2 2 5 -0.610 -0.650 0.000 0.000 -0.650 N4 C8 #12 C1 #6 C9 8 1 2 1 0 175.899 0.008 -0.504 0.371 0.557 N4 C8 #12 C7 #11 C6 8 1 1 1 5 -20.284 0.221 0.000 -0.158 0.323 N4 C8 #12 C7 #11 H7 8 1 1 5 0 -139.990 -0.345 -0.744 -1.235 0.337 C1 C2 #7 C3 #8 H31 2 2 1 5 0 -123.275 -0.705 0.501 -0.410 -0.535 C1 C2 #7 C3 #8 H32 2 2 1 5 0 117.794 -0.720 0.501 -0.410 -0.535 C1 C8 #12 N4 #5 C3 2 1 8 1 5 0.639 0.297 0.000 0.000 0.297 C1 C8 #12 N4 #5 C5 2 1 8 1 0 121.660 0.282 0.000 -0.300 0.500 C1 C8 #12 C7 #11 C6 2 1 1 1 0 -139.052 0.602 -0.295 0.438 0.584 C1 C8 #12 C7 #11 H7 2 1 1 5 0 101.242 -0.154 0.321 -0.411 0.144 C1 C9 #13 O10 #1 C11 2 1 6 3 0 88.779 0.094 0.000 0.000 0.200 C2 C1 #6 C8 #12 C7 2 2 1 1 0 118.407 -0.546 -0.494 0.274 -0.630 C2 C1 #6 C8 #12 H8 2 2 1 5 0 -114.942 -0.718 0.501 -0.410 -0.535 C2 C1 #6 C9 #13 H91 2 2 1 5 0 2.154 -0.033 0.501 -0.410 -0.535 C2 C1 #6 C9 #13 H92 2 2 1 5 0 119.728 -0.718 0.501 -0.410 -0.535 C2 C3 #8 N4 #5 C5 2 1 8 1 0 -117.896 0.264 0.000 -0.300 0.500 C2 C3 #8 N4 #5 C8 2 1 8 1 5 -0.454 0.297 0.000 0.000 0.297 C3 N4 #5 C5 #9 C6 1 8 1 1 0 147.345 0.349 -0.439 0.786 0.272 C3 N4 #5 C5 #9 H51 1 8 1 5 0 -92.249 0.118 0.393 -0.385 0.562 C3 N4 #5 C5 #9 H52 1 8 1 5 0 29.358 0.566 0.393 -0.385 0.562 C3 N4 #5 C8 #12 C7 1 8 1 1 0 -126.804 0.679 -0.439 0.786 0.272 C3 N4 #5 C8 #12 H8 1 8 1 5 0 117.144 0.361 0.393 -0.385 0.562 C3 C2 #7 C1 #6 C8 1 2 2 1 5 0.338 0.000 0.000 12.000 0.000 C3 C2 #7 C1 #6 C9 1 2 2 1 0 -176.025 0.057 -0.403 12.000 0.000 C5 N4 #5 C3 #8 H31 1 8 1 5 0 3.410 0.949 0.393 -0.385 0.562 C5 N4 #5 C3 #8 H32 1 8 1 5 0 123.947 0.378 0.393 -0.385 0.562 C5 N4 #5 C8 #12 C7 1 8 1 1 5 -5.784 0.754 0.115 -0.390 0.658 C5 N4 #5 C8 #12 H8 1 8 1 5 0 -121.836 0.376 0.393 -0.385 0.562 C5 C6 #10 C7 #11 C8 1 1 1 1 5 37.713 0.266 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H7 1 1 1 5 0 156.434 0.014 0.639 -0.630 0.264 C6 C5 #9 N4 #5 C8 1 1 8 1 5 29.779 0.344 0.115 -0.390 0.658 C6 C7 #11 O15 #4 C14 1 1 6 3 0 -106.594 0.087 -0.547 0.000 0.320 C6 C7 #11 C8 #12 H8 1 1 1 5 0 94.017 -0.170 0.639 -0.630 0.264 C7 O15 #4 C14 #17 C13 1 6 3 1 0 -161.113 0.623 -1.244 5.482 0.365 C7 C6 #10 C5 #9 H51 1 1 1 5 0 -162.302 0.010 0.639 -0.630 0.264 C7 C6 #10 C5 #9 H52 1 1 1 5 0 78.050 -0.163 0.639 -0.630 0.264 C7 C8 #12 C1 #6 C9 1 1 2 1 0 -65.084 0.546 0.419 0.296 0.282 C8 N4 #5 C3 #8 H31 1 8 1 5 0 120.851 0.374 0.393 -0.385 0.562 C8 N4 #5 C3 #8 H32 1 8 1 5 0 -118.612 0.367 0.393 -0.385 0.562 C8 N4 #5 C5 #9 H51 1 8 1 5 0 150.185 0.209 0.393 -0.385 0.562 C8 N4 #5 C5 #9 H52 1 8 1 5 0 -88.208 0.073 0.393 -0.385 0.562 C8 C1 #6 C2 #7 H2 1 2 2 5 0 178.882 0.005 0.000 12.000 0.000 C8 C1 #6 C9 #13 H91 1 2 1 5 0 -173.754 0.004 0.000 -0.184 0.220 C8 C1 #6 C9 #13 H92 1 2 1 5 0 -56.180 -0.125 0.000 -0.184 0.220 C8 C7 #11 O15 #4 C14 1 1 6 3 0 141.204 0.171 -0.547 0.000 0.320 C8 C7 #11 C6 #10 H61 1 1 1 5 0 -79.744 -0.169 0.639 -0.630 0.264 C8 C7 #11 C6 #10 H62 1 1 1 5 0 157.515 0.014 0.639 -0.630 0.264 C9 O10 #1 C11 #14 C12 1 6 3 1 0 -170.261 0.171 -1.244 5.482 0.365 C9 C1 #6 C2 #7 H2 1 2 2 5 0 2.519 0.023 0.000 12.000 0.000 C9 C1 #6 C8 #12 H8 1 2 1 5 0 61.567 -0.142 0.000 -0.184 0.220 C11 O10 #1 C9 #13 H91 3 6 1 5 0 -36.606 0.415 0.572 0.000 -0.304 C11 O10 #1 C9 #13 H92 3 6 1 5 0 -152.392 -0.100 0.572 0.000 -0.304 C11 C12 #15 C13 #16 C14 3 1 1 3 0 -68.504 0.247 0.443 0.000 -1.140 C11 C12 #15 C13 #16 H131 3 1 1 5 0 53.319 -0.167 -0.256 0.058 0.000 C11 C12 #15 C13 #16 H132 3 1 1 5 0 172.447 0.000 -0.256 0.058 0.000 C14 O15 #4 C7 #11 H7 3 6 1 5 0 17.372 0.314 0.572 0.000 -0.304 C14 C13 #16 C12 #15 H121 3 1 1 5 0 172.247 0.000 -0.256 0.058 0.000 C14 C13 #16 C12 #15 H122 3 1 1 5 0 53.571 -0.166 -0.256 0.058 0.000 H2 C2 #7 C3 #8 H31 5 2 1 5 0 58.146 -0.564 -0.523 -0.228 0.208 H2 C2 #7 C3 #8 H32 5 2 1 5 0 -60.786 -0.563 -0.523 -0.228 0.208 H7 C7 #11 C6 #10 H61 5 1 1 5 0 38.977 -0.210 0.284 -1.386 0.314 H7 C7 #11 C6 #10 H62 5 1 1 5 0 -83.764 -1.106 0.284 -1.386 0.314 H7 C7 #11 C8 #12 H8 5 1 1 5 0 -25.689 0.202 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H61 5 1 1 5 0 -44.695 -0.395 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H62 5 1 1 5 0 76.780 -1.082 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H61 5 1 1 5 0 -164.343 -0.046 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H62 5 1 1 5 0 -42.868 -0.336 0.284 -1.386 0.314 H121 C12 #15 C13 #16 H131 5 1 1 5 0 -65.930 -0.948 0.284 -1.386 0.314 H121 C12 #15 C13 #16 H132 5 1 1 5 0 53.198 -0.652 0.284 -1.386 0.314 H122 C12 #15 C13 #16 H131 5 1 1 5 0 175.394 -0.004 0.284 -1.386 0.314 H122 C12 #15 C13 #16 H132 5 1 1 5 0 -65.478 -0.940 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.4315 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.481 18.972 54.448 -35.476 -49.453 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O14 #3 O10 #1 3.615 -0.074 0.055 -0.129 22.205 3.526 0.076 O15 #4 O10 #1 2.770 0.702 1.475 -0.773 21.771 3.558 0.076 O15 #4 O11 #2 3.743 -0.068 0.035 -0.103 21.456 3.526 0.076 N4 #5 O15 #4 3.219 0.144 0.567 -0.423 26.532 3.827 0.069 C1 #6 O11 #2 3.380 0.055 0.372 -0.317 15.253 3.916 0.061 C1 #6 O15 #4 2.840 1.574 2.607 -1.033 10.242 3.936 0.063 C2 #7 O10 #1 3.509 -0.004 0.261 -0.265 8.672 3.936 0.063 C2 #7 O11 #2 3.733 -0.055 0.112 -0.166 14.421 3.916 0.061 C2 #7 O15 #4 3.584 -0.029 0.202 -0.231 11.325 3.936 0.063 C3 #8 O15 #4 3.835 -0.067 0.055 -0.122 -15.004 3.771 0.068 C5 #9 O15 #4 2.933 0.636 1.330 -0.694 -9.695 3.771 0.068 C5 #9 C1 #6 3.408 0.161 0.587 -0.425 -5.375 4.075 0.067 C5 #9 C2 #7 3.418 0.150 0.568 -0.418 -5.589 4.075 0.067 C6 #10 O14 #3 3.535 -0.056 0.139 -0.195 0.000 3.747 0.067 C6 #10 C1 #6 3.698 -0.027 0.224 -0.251 0.000 4.075 0.067 C6 #10 C2 #7 4.210 -0.064 0.044 -0.107 0.000 4.075 0.067 C6 #10 C3 #8 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068 C7 #11 O10 #1 3.167 0.147 0.569 -0.422 -12.426 3.771 0.068 C7 #11 O14 #3 2.744 1.404 2.403 -0.999 -14.229 3.747 0.067 C7 #11 C2 #7 3.515 0.062 0.410 -0.348 -5.638 4.075 0.067 C7 #11 C3 #8 3.505 -0.001 0.288 -0.290 8.007 3.938 0.068 C8 #12 O10 #1 3.115 0.218 0.687 -0.470 -13.811 3.771 0.068 C8 #12 O14 #3 4.140 -0.051 0.018 -0.069 -18.438 3.747 0.067 C9 #13 O11 #2 2.730 1.488 2.518 -1.031 -21.352 3.747 0.067 C9 #13 O15 #4 3.364 -0.005 0.281 -0.286 -17.491 3.771 0.068 C9 #13 N4 #5 3.826 -0.065 0.117 -0.182 -21.768 3.984 0.070 C9 #13 C3 #8 3.790 -0.064 0.110 -0.174 11.071 3.938 0.068 C9 #13 C7 #11 3.377 0.079 0.448 -0.369 8.510 3.938 0.068 C11 #14 O14 #3 3.909 -0.063 0.042 -0.105 -31.510 3.776 0.066 C11 #14 O15 #4 3.014 0.461 1.064 -0.603 -30.715 3.799 0.067 C11 #14 C1 #6 3.147 0.747 1.485 -0.738 -14.190 4.095 0.067 C11 #14 C2 #7 3.897 -0.060 0.125 -0.185 -15.980 4.095 0.067 C11 #14 C7 #11 3.911 -0.068 0.080 -0.147 15.468 3.961 0.068 C11 #14 C8 #12 4.017 -0.067 0.057 -0.124 21.964 3.961 0.068 C12 #15 O14 #3 3.192 0.097 0.475 -0.378 -2.671 3.747 0.067 C12 #15 O15 #4 3.126 0.202 0.662 -0.460 -2.057 3.771 0.068 C12 #15 C1 #6 4.326 -0.059 0.031 -0.090 -1.279 4.075 0.067 C12 #15 C7 #11 4.230 -0.058 0.027 -0.085 1.325 3.938 0.068 C12 #15 C9 #13 3.678 -0.052 0.160 -0.212 1.704 3.938 0.068 C13 #16 O10 #1 3.109 0.227 0.703 -0.476 -2.068 3.771 0.068 C13 #16 O11 #2 3.255 0.045 0.378 -0.333 -2.620 3.747 0.067 C13 #16 C1 #6 4.457 -0.053 0.021 -0.074 -1.242 4.075 0.067 C13 #16 C7 #11 3.661 -0.049 0.169 -0.218 1.146 3.938 0.068 C13 #16 C9 #13 4.303 -0.054 0.021 -0.076 1.946 3.938 0.068 C14 #17 O10 #1 2.960 0.610 1.287 -0.677 -31.257 3.799 0.067 C14 #17 O11 #2 3.972 -0.060 0.034 -0.094 -31.012 3.776 0.066 C14 #17 N4 #5 4.528 -0.048 0.014 -0.063 -38.720 4.006 0.070 C14 #17 C1 #6 3.914 -0.061 0.119 -0.180 -15.258 4.095 0.067 C14 #17 C5 #9 4.153 -0.063 0.037 -0.099 14.057 3.961 0.068 C14 #17 C6 #10 3.305 0.173 0.613 -0.440 0.000 3.961 0.068 C14 #17 C8 #12 3.609 -0.031 0.217 -0.249 18.311 3.961 0.068 C14 #17 C9 #13 4.009 -0.067 0.058 -0.125 22.547 3.961 0.068 C14 #17 C11 #14 3.016 0.931 1.753 -0.822 35.275 3.984 0.068 H2 #18 O11 #2 3.565 -0.030 0.012 -0.042 -7.853 3.280 0.036 H2 #18 N4 #5 3.400 -0.019 0.072 -0.091 -8.772 3.667 0.028 H2 #18 C8 #12 3.370 -0.022 0.064 -0.086 4.458 3.599 0.028 H2 #18 C9 #13 2.871 0.175 0.418 -0.243 5.348 3.599 0.028 H7 #19 O10 #1 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035 H7 #19 O14 #3 2.379 0.854 1.431 -0.577 0.000 3.280 0.036 H7 #19 N4 #5 3.300 -0.007 0.103 -0.110 0.000 3.667 0.028 H7 #19 C1 #6 3.221 0.040 0.182 -0.142 0.000 3.793 0.025 H7 #19 C5 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H7 #19 C9 #13 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028 H7 #19 C13 #16 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H7 #19 C14 #17 2.482 1.257 1.899 -0.642 0.000 3.633 0.027 H8 #20 O10 #1 3.546 -0.031 0.015 -0.046 0.000 3.325 0.035 H8 #20 O15 #4 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035 H8 #20 C2 #7 3.023 0.155 0.369 -0.214 0.000 3.793 0.025 H8 #20 C3 #8 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H8 #20 C5 #9 3.108 0.025 0.171 -0.146 0.000 3.599 0.028 H8 #20 C6 #10 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H8 #20 C9 #13 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H8 #20 H7 #19 2.334 0.172 0.377 -0.206 0.000 2.970 0.022 H31 #21 C1 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H31 #21 C5 #9 2.504 1.060 1.644 -0.584 0.000 3.599 0.028 H31 #21 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H31 #21 C8 #12 3.177 0.005 0.132 -0.127 0.000 3.599 0.028 H31 #21 H2 #18 2.638 0.001 0.094 -0.093 0.000 2.970 0.022 H32 #22 C1 #6 3.055 0.130 0.330 -0.200 0.000 3.793 0.025 H32 #22 C5 #9 3.198 0.000 0.122 -0.121 0.000 3.599 0.028 H32 #22 C8 #12 3.119 0.021 0.164 -0.142 0.000 3.599 0.028 H32 #22 H2 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H51 #23 C3 #8 2.985 0.083 0.272 -0.190 0.000 3.599 0.028 H51 #23 C7 #11 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H51 #23 C8 #12 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H51 #23 H31 #21 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022 H52 #24 O15 #4 2.727 0.131 0.387 -0.256 0.000 3.325 0.035 H52 #24 C1 #6 3.541 -0.019 0.058 -0.077 0.000 3.793 0.025 H52 #24 C2 #7 3.373 0.000 0.106 -0.106 0.000 3.793 0.025 H52 #24 C3 #8 2.551 0.866 1.385 -0.519 0.000 3.599 0.028 H52 #24 C7 #11 2.732 0.371 0.706 -0.334 0.000 3.599 0.028 H52 #24 C8 #12 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H52 #24 H31 #21 2.192 0.412 0.720 -0.308 0.000 2.970 0.022 H61 #25 O15 #4 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H61 #25 N4 #5 2.729 0.477 0.852 -0.375 0.000 3.667 0.028 H61 #25 C8 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H61 #25 H7 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H61 #25 H8 #20 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022 H61 #25 H51 #23 2.434 0.081 0.238 -0.157 0.000 2.970 0.022 H61 #25 H52 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H62 #26 O14 #3 3.291 -0.036 0.035 -0.071 0.000 3.280 0.036 H62 #26 O15 #4 2.560 0.383 0.767 -0.384 0.000 3.325 0.035 H62 #26 N4 #5 3.321 -0.010 0.096 -0.106 0.000 3.667 0.028 H62 #26 C8 #12 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H62 #26 C14 #17 3.152 0.020 0.158 -0.139 0.000 3.633 0.027 H62 #26 H7 #19 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H62 #26 H51 #23 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H62 #26 H52 #24 2.400 0.107 0.280 -0.172 0.000 2.970 0.022 H91 #27 O11 #2 2.429 0.663 1.168 -0.505 0.000 3.280 0.036 H91 #27 C2 #7 2.707 0.702 1.137 -0.435 0.000 3.793 0.025 H91 #27 C8 #12 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028 H91 #27 C11 #14 2.534 1.011 1.573 -0.562 0.000 3.633 0.027 H91 #27 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H92 #28 C2 #7 3.218 0.041 0.184 -0.143 0.000 3.793 0.025 H92 #28 C7 #11 3.715 -0.027 0.019 -0.046 0.000 3.599 0.028 H92 #28 C8 #12 2.890 0.156 0.390 -0.233 0.000 3.599 0.028 H92 #28 C11 #14 3.223 0.002 0.122 -0.120 0.000 3.633 0.027 H92 #28 H8 #20 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022 H121 #29 O10 #1 3.232 -0.034 0.050 -0.085 0.000 3.325 0.035 H121 #29 O11 #2 2.580 0.285 0.629 -0.344 0.000 3.280 0.036 H121 #29 C14 #17 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027 H122 #30 O10 #1 2.464 0.643 1.134 -0.492 0.000 3.325 0.035 H122 #30 O11 #2 3.213 -0.036 0.047 -0.083 0.000 3.280 0.036 H122 #30 O14 #3 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036 H122 #30 O15 #4 3.552 -0.031 0.015 -0.046 0.000 3.325 0.035 H122 #30 C9 #13 3.885 -0.024 0.010 -0.034 0.000 3.599 0.028 H122 #30 C14 #17 2.699 0.484 0.860 -0.376 0.000 3.633 0.027 H131 #31 O10 #1 3.522 -0.032 0.017 -0.048 0.000 3.325 0.035 H131 #31 O11 #2 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036 H131 #31 O14 #3 3.236 -0.036 0.043 -0.079 0.000 3.280 0.036 H131 #31 O15 #4 2.435 0.744 1.274 -0.530 0.000 3.325 0.035 H131 #31 C7 #11 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028 H131 #31 C11 #14 2.716 0.445 0.806 -0.361 0.000 3.633 0.027 H131 #31 H121 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H131 #31 H122 #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H132 #32 O14 #3 2.607 0.240 0.560 -0.321 0.000 3.280 0.036 H132 #32 O15 #4 3.212 -0.034 0.055 -0.089 0.000 3.325 0.035 H132 #32 C11 #14 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027 H132 #32 H121 #29 2.467 0.062 0.206 -0.144 0.000 2.970 0.022 H132 #32 H122 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DADLAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2 C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28 H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900 C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109 C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370 H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.84138 Bond Stretching 0.82321 Angle Bending 15.47597 Out-of-Plane Bending -1.04118 Stretch-Bend -0.10089 Bond Torsion Rotatable Bonds 5.02777 Ring Bonds 1.53579 Total Torsion 6.56356 Nonbonded vdW Repulsion 18.87058 vdW Attraction -13.00826 Net vdW 5.86232 Electrostatic 4.25838 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950 O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.094 12.950 N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.023 5.829 N1 #3 C4 #8 10 2 0 1.361 1.362 -0.001 0.001 6.329 N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.016 6.663 N2 #4 C2 #6 40 2 0 1.375 1.370 0.005 0.011 6.110 N2 #4 H2 #13 40 28 0 1.022 1.018 0.004 0.007 6.576 N2 #4 H3 #14 40 28 0 1.021 1.018 0.003 0.003 6.576 C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.421 4.565 C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.078 9.505 C3 #7 C4 #8 2 2 1 1.443 1.430 0.013 0.059 5.310 C3 #7 C5 #9 2 3 1 1.478 1.468 0.010 0.030 4.565 C4 #8 C7 #11 2 2 0 1.333 1.333 0.000 0.000 9.505 C5 #9 C6 #10 3 1 0 1.505 1.492 0.013 0.053 4.190 C6 #10 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170 C7 #11 H5 #16 2 5 0 1.084 1.083 0.001 0.000 5.170 TOTAL BOND STRAIN ENERGY = 0.8232 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 2 0 111.530 120.703 -9.173 1.963 1.000 C1 N1 #3 H1 3 10 28 0 122.045 120.277 1.768 0.039 0.575 C4 N1 #3 H1 2 10 28 0 126.340 118.553 7.787 0.802 0.638 C2 N2 #4 H2 2 40 28 0 111.929 111.053 0.876 0.013 0.767 C2 N2 #4 H3 2 40 28 0 111.438 111.053 0.385 0.002 0.767 H2 N2 #4 H3 28 40 28 0 112.822 109.160 3.662 0.160 0.560 O1 C1 #5 N1 7 3 10 0 127.678 127.152 0.526 0.005 0.907 O1 C1 #5 C2 7 3 2 1 126.038 122.623 3.415 0.234 0.936 N1 C1 #5 C2 10 3 2 1 106.275 111.721 -5.446 0.703 1.042 N2 C2 #6 C1 40 2 3 1 122.151 116.408 5.743 0.711 1.024 N2 C2 #6 C3 40 2 2 0 132.998 126.830 6.168 0.617 0.773 C1 C2 #6 C3 3 2 2 1 104.846 111.297 -6.451 0.520 0.545 C2 C3 #7 C4 2 2 2 1 111.578 121.550 -9.972 1.742 0.747 C2 C3 #7 C5 2 2 3 1 120.952 111.297 9.655 1.039 0.545 C4 C3 #7 C5 2 2 3 2 127.463 118.456 9.007 1.488 0.893 N1 C4 #8 C3 10 2 2 1 105.745 117.324 -11.579 3.259 1.026 N1 C4 #8 C7 10 2 2 0 123.279 120.828 2.451 0.130 1.003 C3 C4 #8 C7 2 2 2 1 130.949 121.550 9.399 1.352 0.747 O2 C5 #9 C3 7 3 2 1 120.333 122.623 -2.290 0.109 0.936 O2 C5 #9 C6 7 3 1 0 121.103 124.410 -3.307 0.230 0.938 C3 C5 #9 C6 2 3 1 1 118.556 116.853 1.703 0.069 1.106 C5 C6 #10 H6 3 1 5 0 111.299 108.385 2.914 0.119 0.650 C5 C6 #10 H7 3 1 5 0 108.932 108.385 0.547 0.004 0.650 C5 C6 #10 H8 3 1 5 0 109.577 108.385 1.192 0.020 0.650 H6 C6 #10 H7 5 1 5 0 107.556 108.836 -1.280 0.019 0.516 H6 C6 #10 H8 5 1 5 0 109.747 108.836 0.911 0.009 0.516 H7 C6 #10 H8 5 1 5 0 109.694 108.836 0.858 0.008 0.516 C4 C7 #11 H4 2 2 5 0 121.244 121.004 0.240 0.001 0.535 C4 C7 #11 H5 2 2 5 0 122.442 121.004 1.438 0.024 0.535 H4 C7 #11 H5 5 2 5 0 116.307 119.523 -3.216 0.085 0.365 TOTAL ANGLE STRAIN ENERGY = 15.4760 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 2 0 111.530 -9.173 0.007 -0.051 0.300 C4 N1 #3 C1 2 10 3 0 111.530 -9.173 -0.001 0.010 0.300 C1 N1 #3 H1 3 10 28 0 122.045 1.768 0.007 0.005 0.137 H1 N1 #3 C1 28 10 3 0 122.045 1.768 -0.006 -0.002 0.066 C4 N1 #3 H1 2 10 28 0 126.340 7.787 -0.001 -0.008 0.300 H1 N1 #3 C4 28 10 2 0 126.340 7.787 -0.006 -0.011 0.100 C2 N2 #4 H2 2 40 28 0 111.929 0.876 0.005 0.004 0.342 H2 N2 #4 C2 28 40 2 0 111.929 0.876 0.004 0.001 0.156 C2 N2 #4 H3 2 40 28 0 111.438 0.385 0.005 0.002 0.342 H3 N2 #4 C2 28 40 2 0 111.438 0.385 0.003 0.000 0.156 H2 N2 #4 H3 28 40 28 0 112.822 3.662 0.004 0.003 0.094 H3 N2 #4 H2 28 40 28 0 112.822 3.662 0.003 0.002 0.094 O1 C1 #5 N1 7 3 10 0 127.678 0.526 -0.005 -0.005 0.771 N1 C1 #5 O1 10 3 7 0 127.678 0.526 0.007 0.003 0.353 O1 C1 #5 C2 7 3 2 1 126.038 3.415 -0.005 -0.034 0.794 C2 C1 #5 O1 2 3 7 1 126.038 3.415 0.037 0.068 0.214 N1 C1 #5 C2 10 3 2 1 106.275 -5.446 0.007 -0.061 0.600 C2 C1 #5 N1 2 3 10 1 106.275 -5.446 0.037 -0.151 0.298 N2 C2 #6 C1 40 2 3 1 122.151 5.743 0.005 0.021 0.300 C1 C2 #6 N2 3 2 40 1 122.151 5.743 0.037 0.161 0.300 N2 C2 #6 C3 40 2 2 0 132.998 6.168 0.005 0.030 0.390 C3 C2 #6 N2 2 2 40 0 132.998 6.168 0.011 0.048 0.289 C1 C2 #6 C3 3 2 2 2 104.846 -6.451 0.037 -0.067 0.112 C3 C2 #6 C1 2 2 3 2 104.846 -6.451 0.011 -0.027 0.155 C2 C3 #7 C4 2 2 2 1 111.578 -9.972 0.011 -0.059 0.219 C4 C3 #7 C2 2 2 2 1 111.578 -9.972 0.013 -0.079 0.250 C2 C3 #7 C5 2 2 3 2 120.952 9.655 0.011 0.041 0.155 C5 C3 #7 C2 3 2 2 2 120.952 9.655 0.010 0.026 0.112 C4 C3 #7 C5 2 2 3 3 127.463 9.007 0.013 0.085 0.300 C5 C3 #7 C4 3 2 2 3 127.463 9.007 0.010 0.066 0.300 N1 C4 #8 C3 10 2 2 1 105.745 -11.579 -0.001 0.012 0.300 C3 C4 #8 N1 2 2 10 1 105.745 -11.579 0.013 -0.110 0.300 N1 C4 #8 C7 10 2 2 0 123.279 2.451 -0.001 -0.003 0.300 C7 C4 #8 N1 2 2 10 0 123.279 2.451 0.000 0.000 0.300 C3 C4 #8 C7 2 2 2 1 130.949 9.399 0.013 0.074 0.250 C7 C4 #8 C3 2 2 2 1 130.949 9.399 0.000 0.001 0.219 O2 C5 #9 C3 7 3 2 1 120.333 -2.290 0.010 -0.046 0.794 C3 C5 #9 O2 2 3 7 1 120.333 -2.290 0.010 -0.012 0.214 O2 C5 #9 C6 7 3 1 0 121.103 -3.307 0.010 -0.072 0.856 C6 C5 #9 O2 1 3 7 0 121.103 -3.307 0.013 -0.017 0.154 C3 C5 #9 C6 2 3 1 2 118.556 1.703 0.010 0.017 0.409 C6 C5 #9 C3 1 3 2 2 118.556 1.703 0.013 0.014 0.246 C5 C6 #10 H6 3 1 5 0 111.299 2.914 0.013 0.015 0.157 H6 C6 #10 C5 5 1 3 0 111.299 2.914 0.000 0.000 0.115 C5 C6 #10 H7 3 1 5 0 108.932 0.547 0.013 0.003 0.157 H7 C6 #10 C5 5 1 3 0 108.932 0.547 0.001 0.000 0.115 C5 C6 #10 H8 3 1 5 0 109.577 1.192 0.013 0.006 0.157 H8 C6 #10 C5 5 1 3 0 109.577 1.192 0.000 0.000 0.115 H6 C6 #10 H7 5 1 5 0 107.556 -1.280 0.000 0.000 0.115 H7 C6 #10 H6 5 1 5 0 107.556 -1.280 0.001 0.000 0.115 H6 C6 #10 H8 5 1 5 0 109.747 0.911 0.000 0.000 0.115 H8 C6 #10 H6 5 1 5 0 109.747 0.911 0.000 0.000 0.115 H7 C6 #10 H8 5 1 5 0 109.694 0.858 0.001 0.000 0.115 H8 C6 #10 H7 5 1 5 0 109.694 0.858 0.000 0.000 0.115 C4 C7 #11 H4 2 2 5 0 121.244 0.240 0.000 0.000 0.207 H4 C7 #11 C4 5 2 2 0 121.244 0.240 0.003 0.000 0.157 C4 C7 #11 H5 2 2 5 0 122.442 1.438 0.000 0.000 0.207 H5 C7 #11 C4 5 2 2 0 122.442 1.438 0.001 0.001 0.157 H4 C7 #11 H5 5 2 5 0 116.307 -3.216 0.003 -0.003 0.140 H5 C7 #11 H4 5 2 5 0 116.307 -3.216 0.001 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1009 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #12 3 10 2 28 2.674 -0.003 -0.020 C1 N1 H1 C4 #8 3 10 28 2 -2.934 -0.004 -0.020 C4 N1 H1 C1 #5 2 10 28 3 3.088 -0.004 -0.020 C2 N2 H2 H3 #14 2 40 28 28 -47.691 -0.349 -0.007 C2 N2 H3 H2 #13 2 40 28 28 47.478 -0.346 -0.007 H2 N2 H3 C2 #6 28 40 28 2 -48.098 -0.355 -0.007 O1 C1 N1 C2 #6 7 3 10 2 -1.043 0.003 0.116 O1 C1 C2 N1 #3 7 3 2 10 1.021 0.003 0.116 N1 C1 C2 O1 #1 10 3 2 7 -0.860 0.002 0.116 N2 C2 C1 C3 #7 40 2 3 2 -0.724 0.000 0.020 N2 C2 C3 C1 #5 40 2 2 3 0.838 0.000 0.020 C1 C2 C3 N2 #4 3 2 2 40 -0.634 0.000 0.020 C2 C3 C4 C5 #9 2 2 2 3 0.780 0.000 0.020 C2 C3 C5 C4 #8 2 2 3 2 -0.845 0.000 0.020 C4 C3 C5 C2 #6 2 2 3 2 0.913 0.000 0.020 N1 C4 C3 C7 #11 10 2 2 2 1.400 0.001 0.020 N1 C4 C7 C3 #7 10 2 2 2 -1.612 0.001 0.020 C3 C4 C7 N1 #3 2 2 2 10 1.785 0.001 0.020 O2 C5 C3 C6 #10 7 3 2 1 0.894 0.002 0.138 O2 C5 C6 C3 #7 7 3 1 2 -0.901 0.002 0.138 C3 C5 C6 O2 #2 2 3 1 7 0.878 0.002 0.138 C4 C7 H4 H5 #16 2 2 5 5 -0.866 0.000 0.006 C4 C7 H5 H4 #15 2 2 5 5 0.877 0.000 0.006 H4 C7 H5 C4 #8 5 2 5 2 -0.826 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0412 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 N1 #3 C4 7 3 10 2 0 177.207 0.014 0.000 6.000 0.000 O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.362 0.981 1.435 4.975 -0.454 O1 C1 #5 C2 #6 N2 7 3 2 40 1 1.629 0.002 0.000 2.500 0.000 O1 C1 #5 C2 #6 C3 7 3 2 2 1 -177.622 0.004 0.362 1.978 0.000 O2 C5 #9 C3 #7 C2 7 3 2 2 1 -46.776 1.355 0.362 1.978 0.000 O2 C5 #9 C3 #7 C4 7 3 2 2 1 134.289 1.068 0.362 1.978 0.000 O2 C5 #9 C6 #10 H6 7 3 1 5 0 161.261 -0.059 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H7 7 3 1 5 0 42.837 -0.021 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H8 7 3 1 5 0 -77.169 -0.877 0.659 -1.407 0.308 N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.435 0.000 0.000 2.500 0.000 N1 C1 #5 C2 #6 C3 10 3 2 2 1 1.314 0.475 0.095 1.583 0.380 N1 C4 #8 C3 #7 C2 10 2 2 2 1 -0.495 0.000 0.000 1.800 0.000 N1 C4 #8 C3 #7 C5 10 2 2 3 1 178.523 0.001 0.000 1.800 0.000 N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.091 0.004 0.000 12.000 0.000 N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.883 0.016 0.000 12.000 0.000 N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.635 0.000 0.000 12.000 0.000 N2 C2 #6 C3 #7 C5 40 2 2 3 0 1.274 0.006 0.000 12.000 0.000 C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.399 0.004 0.000 6.000 0.000 C1 N1 #3 C4 #8 C7 3 10 2 2 0 -176.926 0.017 0.000 6.000 0.000 C1 C2 #6 N2 #4 H2 3 2 40 28 2 -151.479 0.821 0.000 3.600 0.000 C1 C2 #6 N2 #4 H3 3 2 40 28 2 -24.087 0.600 0.000 3.600 0.000 C1 C2 #6 C3 #7 C4 3 2 2 2 0 -0.502 0.001 0.000 12.000 0.000 C1 C2 #6 C3 #7 C5 3 2 2 3 0 -179.593 0.001 0.000 12.000 0.000 C2 C1 #5 N1 #3 C4 2 3 10 2 2 -1.706 0.005 0.000 6.000 0.000 C2 C1 #5 N1 #3 H1 2 3 10 28 2 -178.551 0.005 -0.287 7.142 0.120 C2 C3 #7 C4 #8 C7 2 2 2 2 1 177.651 0.006 0.094 1.621 0.877 C2 C3 #7 C5 #9 C6 2 2 3 1 1 132.207 0.360 -0.325 1.553 -0.487 C3 C2 #6 N2 #4 H2 2 2 40 28 0 27.531 0.503 0.000 3.756 -0.530 C3 C2 #6 N2 #4 H3 2 2 40 28 0 154.923 0.477 0.000 3.756 -0.530 C3 C4 #8 N1 #3 H1 2 2 10 28 2 178.080 0.007 0.000 6.000 0.000 C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.957 0.004 0.000 12.000 0.000 C3 C4 #8 C7 #11 H5 2 2 2 5 0 0.017 0.000 0.000 12.000 0.000 C3 C5 #9 C6 #10 H6 2 3 1 5 2 -17.713 0.092 0.000 0.000 0.115 C3 C5 #9 C6 #10 H7 2 3 1 5 2 -136.137 0.096 0.000 0.000 0.115 C3 C5 #9 C6 #10 H8 2 3 1 5 2 103.857 0.096 0.000 0.000 0.115 C4 C3 #7 C5 #9 C6 2 2 3 1 1 -46.728 0.493 -0.325 1.553 -0.487 C5 C3 #7 C4 #8 C7 3 2 2 2 1 -3.331 0.006 0.000 1.800 0.000 C7 C4 #8 N1 #3 H1 2 2 10 28 0 -0.245 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.5636 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 15.148 5.862 18.871 -13.008 4.258 5.028 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O1 #1 2.958 0.453 1.068 -0.615 42.469 3.717 0.070 N2 #4 O2 #2 3.070 0.225 0.709 -0.484 54.597 3.717 0.070 N2 #4 N1 #3 3.613 -0.051 0.183 -0.234 32.982 3.890 0.072 C1 #5 O2 #2 4.309 -0.043 0.012 -0.055 -26.730 3.776 0.066 C2 #6 O2 #2 2.928 0.989 1.789 -0.800 -5.454 3.916 0.061 C3 #7 O1 #1 3.434 0.023 0.309 -0.286 -0.587 3.916 0.061 C4 #8 O1 #1 3.439 0.020 0.304 -0.284 -4.435 3.916 0.061 C4 #8 O2 #2 3.607 -0.037 0.171 -0.208 -4.232 3.916 0.061 C4 #8 N2 #4 3.663 -0.022 0.242 -0.264 -6.581 4.055 0.068 C5 #9 N1 #3 3.675 -0.052 0.166 -0.219 -17.822 3.938 0.070 C5 #9 N2 #4 3.053 0.685 1.412 -0.726 -35.731 3.938 0.070 C5 #9 C1 #5 3.689 -0.046 0.178 -0.224 20.282 3.984 0.068 C6 #10 N1 #3 4.445 -0.047 0.013 -0.061 -2.429 3.914 0.070 C6 #10 N2 #4 4.313 -0.054 0.020 -0.074 -4.179 3.914 0.070 C6 #10 C2 #6 3.670 -0.018 0.246 -0.263 0.467 4.075 0.067 C6 #10 C4 #8 3.231 0.460 1.060 -0.600 0.505 4.075 0.067 C7 #11 O2 #2 4.247 -0.050 0.021 -0.071 13.215 3.916 0.061 C7 #11 C1 #5 3.532 0.062 0.413 -0.350 -12.840 4.095 0.067 C7 #11 C2 #6 3.604 0.073 0.436 -0.363 -2.339 4.193 0.068 C7 #11 C5 #9 3.220 0.529 1.165 -0.637 -11.301 4.095 0.067 C7 #11 C6 #10 3.363 0.218 0.681 -0.463 -1.780 4.075 0.067 H1 #12 C2 #6 3.277 -0.030 0.051 -0.080 3.169 3.403 0.031 H1 #12 C3 #7 3.220 -0.027 0.063 -0.090 0.406 3.403 0.031 H1 #12 C7 #11 2.707 0.205 0.482 -0.276 -10.027 3.403 0.031 H2 #13 O2 #2 2.423 -0.019 0.021 -0.040 -30.618 2.443 0.019 H2 #13 C1 #5 3.345 -0.032 0.027 -0.060 18.066 3.299 0.033 H2 #13 C3 #7 2.712 0.199 0.471 -0.273 0.519 3.403 0.031 H2 #13 C5 #9 2.790 0.059 0.254 -0.195 23.130 3.299 0.033 H3 #14 C1 #5 2.610 0.234 0.533 -0.299 23.054 3.299 0.033 H3 #14 C3 #7 3.265 -0.029 0.053 -0.082 0.433 3.403 0.031 H4 #15 N1 #3 2.651 0.513 0.916 -0.403 -7.454 3.563 0.030 H4 #15 C3 #7 3.485 -0.014 0.071 -0.085 0.152 3.793 0.025 H4 #15 H1 #12 2.566 -0.012 0.061 -0.073 7.044 2.792 0.021 H5 #16 N1 #3 3.361 -0.025 0.062 -0.087 -5.904 3.563 0.030 H5 #16 C3 #7 2.865 0.348 0.650 -0.302 0.185 3.793 0.025 H5 #16 C5 #9 3.035 0.069 0.245 -0.177 7.986 3.633 0.027 H5 #16 C6 #10 2.849 0.199 0.455 -0.256 1.048 3.599 0.028 H6 #17 O2 #2 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036 H6 #17 C2 #6 3.703 -0.024 0.033 -0.057 0.000 3.793 0.025 H6 #17 C3 #7 2.648 0.896 1.396 -0.501 0.000 3.793 0.025 H6 #17 C4 #8 2.992 0.185 0.414 -0.229 0.000 3.793 0.025 H6 #17 C7 #11 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H6 #17 H5 #16 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H7 #18 O2 #2 2.611 0.234 0.552 -0.318 0.000 3.280 0.036 H7 #18 C3 #7 3.359 0.003 0.111 -0.109 0.000 3.793 0.025 H8 #19 O2 #2 2.825 0.036 0.227 -0.191 0.000 3.280 0.036 H8 #19 C3 #7 3.167 0.062 0.221 -0.159 0.000 3.793 0.025 H8 #19 C4 #8 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025 H8 #19 C7 #11 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 H8 #19 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DADLEZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2 C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3 O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28 H6 #17 5 H7 #18 5 H8 #19 27 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC H6 #17 HC H7 #18 HC H8 #19 HN=C OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014 C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495 O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400 H6 #17 0.150 H7 #18 0.150 H8 #19 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000 O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.20451 Bond Stretching 0.41773 Angle Bending 11.49918 Out-of-Plane Bending -1.03154 Stretch-Bend 0.05507 Bond Torsion Rotatable Bonds 5.24728 Ring Bonds -0.04464 Total Torsion 5.20264 Nonbonded vdW Repulsion 18.78903 vdW Attraction -12.89212 Net vdW 5.89691 Electrostatic 17.16452 RMS gradient = 2.57E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 3 0 1.364 1.355 0.009 0.030 5.801 O1 #1 C4 #5 6 2 0 1.392 1.373 0.019 0.141 5.520 C1 #2 C2 #3 3 2 1 1.478 1.468 0.010 0.031 4.565 C1 #2 N1 #6 3 9 0 1.287 1.290 -0.003 0.009 10.077 C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.014 9.505 C2 #3 N2 #7 2 40 0 1.373 1.370 0.003 0.003 6.110 C3 #4 C4 #5 2 2 1 1.427 1.430 -0.003 0.004 5.310 C3 #4 C5 #8 2 3 1 1.476 1.468 0.008 0.021 4.565 C4 #5 C6 #10 2 2 0 1.336 1.333 0.003 0.006 9.505 N1 #6 H8 #19 9 27 0 1.026 1.026 0.000 0.000 6.230 N2 #7 H4 #15 40 28 0 1.021 1.018 0.003 0.005 6.576 N2 #7 H5 #16 40 28 0 1.022 1.018 0.004 0.007 6.576 C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.089 12.950 C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.054 4.190 C6 #10 H6 #17 2 5 0 1.084 1.083 0.001 0.000 5.170 C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.004 5.170 C7 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.4177 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 2 0 104.010 98.438 5.572 0.439 0.671 O1 C1 #2 C2 6 3 2 1 112.216 106.510 5.706 0.639 0.932 O1 C1 #2 N1 6 3 9 0 121.131 119.478 1.653 0.075 1.275 C2 C1 #2 N1 2 3 9 1 126.650 122.253 4.397 0.341 0.831 C1 C2 #3 C3 3 2 2 1 103.638 111.297 -7.659 0.738 0.545 C1 C2 #3 N2 3 2 40 1 122.305 116.408 5.897 0.748 1.024 C3 C2 #3 N2 2 2 40 0 134.049 126.830 7.219 0.839 0.773 C2 C3 #4 C4 2 2 2 1 110.195 121.550 -11.355 2.279 0.747 C2 C3 #4 C5 2 2 3 1 121.506 111.297 10.209 1.157 0.545 C4 C3 #4 C5 2 2 3 2 128.291 118.456 9.835 1.763 0.893 O1 C4 #5 C3 6 2 2 1 109.861 114.538 -4.677 0.596 1.204 O1 C4 #5 C6 6 2 2 0 120.811 121.267 -0.456 0.005 1.117 C3 C4 #5 C6 2 2 2 1 129.288 121.550 7.738 0.928 0.747 C1 N1 #6 H8 3 9 27 0 107.127 108.779 -1.652 0.049 0.818 C2 N2 #7 H4 2 40 28 0 112.210 111.053 1.157 0.022 0.767 C2 N2 #7 H5 2 40 28 0 110.978 111.053 -0.075 0.000 0.767 H4 N2 #7 H5 28 40 28 0 113.031 109.160 3.871 0.179 0.560 C3 C5 #8 O2 2 3 7 1 120.282 122.623 -2.341 0.114 0.936 C3 C5 #8 C7 2 3 1 1 118.544 116.853 1.691 0.069 1.106 O2 C5 #8 C7 7 3 1 0 121.166 124.410 -3.244 0.221 0.938 C4 C6 #10 H6 2 2 5 0 123.074 121.004 2.070 0.050 0.535 C4 C6 #10 H7 2 2 5 0 120.129 121.004 -0.875 0.009 0.535 H6 C6 #10 H7 5 2 5 0 116.788 119.523 -2.735 0.061 0.365 C5 C7 #11 H1 3 1 5 0 111.305 108.385 2.920 0.119 0.650 C5 C7 #11 H2 3 1 5 0 108.938 108.385 0.553 0.004 0.650 C5 C7 #11 H3 3 1 5 0 109.558 108.385 1.173 0.019 0.650 H1 C7 #11 H2 5 1 5 0 107.602 108.836 -1.234 0.017 0.516 H1 C7 #11 H3 5 1 5 0 109.672 108.836 0.836 0.008 0.516 H2 C7 #11 H3 5 1 5 0 109.732 108.836 0.896 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 11.4992 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 2 0 104.010 5.572 0.009 0.006 0.052 C4 O1 #1 C1 2 6 3 0 104.010 5.572 0.019 -0.061 -0.228 O1 C1 #2 C2 6 3 2 1 112.216 5.706 0.009 0.058 0.473 C2 C1 #2 O1 2 3 6 1 112.216 5.706 0.010 0.060 0.429 O1 C1 #2 N1 6 3 9 0 121.131 1.653 0.009 0.011 0.300 N1 C1 #2 O1 9 3 6 0 121.131 1.653 -0.003 -0.004 0.300 C2 C1 #2 N1 2 3 9 1 126.650 4.397 0.010 0.024 0.227 N1 C1 #2 C2 9 3 2 1 126.650 4.397 -0.003 -0.023 0.610 C1 C2 #3 C3 3 2 2 2 103.638 -7.659 0.010 -0.021 0.112 C3 C2 #3 C1 2 2 3 2 103.638 -7.659 -0.004 0.013 0.155 C1 C2 #3 N2 3 2 40 1 122.305 5.897 0.010 0.043 0.300 N2 C2 #3 C1 40 2 3 1 122.305 5.897 0.003 0.011 0.300 C3 C2 #3 N2 2 2 40 0 134.049 7.219 -0.004 -0.023 0.289 N2 C2 #3 C3 40 2 2 0 134.049 7.219 0.003 0.018 0.390 C2 C3 #4 C4 2 2 2 1 110.195 -11.355 -0.004 0.028 0.219 C4 C3 #4 C2 2 2 2 1 110.195 -11.355 -0.003 0.023 0.250 C2 C3 #4 C5 2 2 3 2 121.506 10.209 -0.004 -0.018 0.155 C5 C3 #4 C2 3 2 2 2 121.506 10.209 0.008 0.023 0.112 C4 C3 #4 C5 2 2 3 3 128.291 9.835 -0.003 -0.024 0.300 C5 C3 #4 C4 3 2 2 3 128.291 9.835 0.008 0.060 0.300 O1 C4 #5 C3 6 2 2 1 109.861 -4.677 0.019 -0.068 0.300 C3 C4 #5 O1 2 2 6 1 109.861 -4.677 -0.003 0.011 0.300 O1 C4 #5 C6 6 2 2 0 120.811 -0.456 0.019 -0.013 0.576 C6 C4 #5 O1 2 2 6 0 120.811 -0.456 0.003 0.000 0.118 C3 C4 #5 C6 2 2 2 1 129.288 7.738 -0.003 -0.015 0.250 C6 C4 #5 C3 2 2 2 1 129.288 7.738 0.003 0.012 0.219 C1 N1 #6 H8 3 9 27 0 107.127 -1.652 -0.003 0.007 0.464 H8 N1 #6 C1 27 9 3 0 107.127 -1.652 0.000 0.000 0.222 C2 N2 #7 H4 2 40 28 0 112.210 1.157 0.003 0.002 0.342 H4 N2 #7 C2 28 40 2 0 112.210 1.157 0.003 0.001 0.156 C2 N2 #7 H5 2 40 28 0 110.978 -0.075 0.003 0.000 0.342 H5 N2 #7 C2 28 40 2 0 110.978 -0.075 0.004 0.000 0.156 H4 N2 #7 H5 28 40 28 0 113.031 3.871 0.003 0.003 0.094 H5 N2 #7 H4 28 40 28 0 113.031 3.871 0.004 0.004 0.094 C3 C5 #8 O2 2 3 7 1 120.282 -2.341 0.008 -0.010 0.214 O2 C5 #8 C3 7 3 2 1 120.282 -2.341 0.010 -0.046 0.794 C3 C5 #8 C7 2 3 1 2 118.544 1.691 0.008 0.014 0.409 C7 C5 #8 C3 1 3 2 2 118.544 1.691 0.014 0.014 0.246 O2 C5 #8 C7 7 3 1 0 121.166 -3.244 0.010 -0.069 0.856 C7 C5 #8 O2 1 3 7 0 121.166 -3.244 0.014 -0.017 0.154 C4 C6 #10 H6 2 2 5 0 123.074 2.070 0.003 0.003 0.207 H6 C6 #10 C4 5 2 2 0 123.074 2.070 0.001 0.000 0.157 C4 C6 #10 H7 2 2 5 0 120.129 -0.875 0.003 -0.001 0.207 H7 C6 #10 C4 5 2 2 0 120.129 -0.875 0.003 -0.001 0.157 H6 C6 #10 H7 5 2 5 0 116.788 -2.735 0.001 -0.001 0.140 H7 C6 #10 H6 5 2 5 0 116.788 -2.735 0.003 -0.003 0.140 C5 C7 #11 H1 3 1 5 0 111.305 2.920 0.014 0.016 0.157 H1 C7 #11 C5 5 1 3 0 111.305 2.920 0.000 0.000 0.115 C5 C7 #11 H2 3 1 5 0 108.938 0.553 0.014 0.003 0.157 H2 C7 #11 C5 5 1 3 0 108.938 0.553 0.001 0.000 0.115 C5 C7 #11 H3 3 1 5 0 109.558 1.173 0.014 0.006 0.157 H3 C7 #11 C5 5 1 3 0 109.558 1.173 0.000 0.000 0.115 H1 C7 #11 H2 5 1 5 0 107.602 -1.234 0.000 0.000 0.115 H2 C7 #11 H1 5 1 5 0 107.602 -1.234 0.001 0.000 0.115 H1 C7 #11 H3 5 1 5 0 109.672 0.836 0.000 0.000 0.115 H3 C7 #11 H1 5 1 5 0 109.672 0.836 0.000 0.000 0.115 H2 C7 #11 H3 5 1 5 0 109.732 0.896 0.001 0.000 0.115 H3 C7 #11 H2 5 1 5 0 109.732 0.896 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0551 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #6 6 3 2 9 0.523 0.001 0.130 O1 C1 N1 C2 #3 6 3 9 2 -0.566 0.001 0.130 C2 C1 N1 O1 #1 2 3 9 6 0.604 0.001 0.130 C1 C2 C3 N2 #7 3 2 2 40 0.768 0.000 0.020 C1 C2 N2 C3 #4 3 2 40 2 -0.883 0.000 0.020 C3 C2 N2 C1 #2 2 2 40 3 1.038 0.000 0.020 C2 C3 C4 C5 #8 2 2 2 3 -0.817 0.000 0.020 C2 C3 C5 C4 #5 2 2 3 2 0.899 0.000 0.020 C4 C3 C5 C2 #3 2 2 3 2 -0.977 0.000 0.020 O1 C4 C3 C6 #10 6 2 2 2 -1.799 0.001 0.020 O1 C4 C6 C3 #4 6 2 2 2 1.970 0.002 0.020 C3 C4 C6 O1 #1 2 2 2 6 -2.186 0.002 0.020 C2 N2 H4 H5 #16 2 40 28 28 47.773 -0.350 -0.007 C2 N2 H5 H4 #15 2 40 28 28 -47.241 -0.342 -0.007 H4 N2 H5 C2 #3 28 40 28 2 48.153 -0.356 -0.007 C3 C5 O2 C7 #11 2 3 7 1 0.852 0.002 0.138 C3 C5 C7 O2 #9 2 3 1 7 -0.837 0.002 0.138 O2 C5 C7 C3 #4 7 3 1 2 0.859 0.002 0.138 C4 C6 H6 H7 #18 2 2 5 5 -0.965 0.000 0.006 C4 C6 H7 H6 #17 2 2 5 5 0.935 0.000 0.006 H6 C6 H7 C4 #5 5 2 5 2 -0.906 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0315 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 6 3 2 2 1 -2.392 -0.140 -0.143 1.466 0.000 O1 C1 #2 C2 #3 N2 6 3 2 40 1 178.516 0.002 0.000 2.500 0.000 O1 C1 #2 N1 #6 H8 6 3 9 27 0 -0.622 0.002 0.000 16.000 0.000 O1 C4 #5 C3 #4 C2 6 2 2 2 1 0.968 0.001 0.000 1.800 0.000 O1 C4 #5 C3 #4 C5 6 2 2 3 1 -177.991 0.002 0.000 1.800 0.000 O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.629 0.021 0.000 12.000 0.000 O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.255 0.006 0.000 12.000 0.000 C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.366 0.006 0.000 3.600 0.000 C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.540 0.009 -1.712 2.596 -0.330 C1 C2 #3 C3 #4 C4 3 2 2 2 0 0.784 0.002 0.000 12.000 0.000 C1 C2 #3 C3 #4 C5 3 2 2 3 0 179.826 0.000 0.000 12.000 0.000 C1 C2 #3 N2 #7 H4 3 2 40 28 2 149.463 0.929 0.000 3.600 0.000 C1 C2 #3 N2 #7 H5 3 2 40 28 2 21.936 0.502 0.000 3.600 0.000 C2 C1 #2 O1 #1 C4 2 3 6 2 2 2.917 0.014 0.000 5.500 0.000 C2 C1 #2 N1 #6 H8 2 3 9 27 0 -179.916 0.000 0.000 16.000 0.000 C2 C3 #4 C4 #5 C6 2 2 2 2 1 -176.708 0.012 0.094 1.621 0.877 C2 C3 #4 C5 #8 O2 2 2 3 7 1 48.118 1.398 0.362 1.978 0.000 C2 C3 #4 C5 #8 C7 2 2 3 1 1 -130.912 0.383 -0.325 1.553 -0.487 C3 C2 #3 C1 #2 N1 2 2 3 9 1 176.955 0.008 0.296 1.514 0.481 C3 C2 #3 N2 #7 H4 2 2 40 28 0 -29.308 0.625 0.000 3.756 -0.530 C3 C2 #3 N2 #7 H5 2 2 40 28 0 -156.836 0.409 0.000 3.756 -0.530 C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.174 0.000 0.000 12.000 0.000 C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.709 0.006 0.000 12.000 0.000 C3 C5 #8 C7 #11 H1 2 3 1 5 2 16.620 0.095 0.000 0.000 0.115 C3 C5 #8 C7 #11 H2 2 3 1 5 2 135.107 0.098 0.000 0.000 0.115 C3 C5 #8 C7 #11 H3 2 3 1 5 2 -104.847 0.098 0.000 0.000 0.115 C4 O1 #1 C1 #2 N1 2 6 3 9 0 -176.471 0.021 0.000 5.500 0.000 C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.715 0.000 0.000 12.000 0.000 C4 C3 #4 C5 #8 O2 2 2 3 7 1 -133.028 1.115 0.362 1.978 0.000 C4 C3 #4 C5 #8 C7 2 2 3 1 1 47.942 0.538 -0.325 1.553 -0.487 N1 C1 #2 C2 #3 N2 9 3 2 40 1 -2.136 0.003 0.000 2.500 0.000 N2 C2 #3 C3 #4 C5 40 2 2 3 0 -1.243 0.006 0.000 12.000 0.000 C5 C3 #4 C4 #5 C6 3 2 2 2 1 4.333 0.010 0.000 1.800 0.000 O2 C5 #8 C7 #11 H1 7 3 1 5 0 -162.402 -0.052 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H2 7 3 1 5 0 -43.915 -0.059 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H3 7 3 1 5 0 76.131 -0.866 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 5.2026 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.309 5.897 18.789 -12.892 17.165 5.247 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 C3 #4 3.456 0.068 0.420 -0.352 -0.870 4.015 0.066 N1 #6 C4 #5 3.406 0.110 0.496 -0.387 -4.698 4.015 0.066 N2 #7 O1 #1 3.647 -0.070 0.099 -0.168 13.744 3.742 0.071 N2 #7 C4 #5 3.621 -0.006 0.278 -0.284 -4.683 4.055 0.068 N2 #7 N1 #6 2.982 0.690 1.432 -0.742 62.833 3.841 0.072 C5 #8 O1 #1 3.743 -0.067 0.081 -0.148 -7.362 3.799 0.067 C5 #8 C1 #2 3.641 -0.035 0.209 -0.244 19.545 3.984 0.068 C5 #8 N2 #7 3.066 0.641 1.347 -0.706 -35.575 3.938 0.070 O2 #9 C1 #2 4.273 -0.045 0.013 -0.058 -25.641 3.776 0.066 O2 #9 C2 #3 2.932 0.968 1.760 -0.792 -5.446 3.916 0.061 O2 #9 C4 #5 3.592 -0.034 0.180 -0.214 -2.990 3.916 0.061 O2 #9 N2 #7 3.108 0.170 0.617 -0.447 53.940 3.717 0.070 C6 #10 C1 #2 3.447 0.137 0.547 -0.410 -12.510 4.095 0.067 C6 #10 C2 #3 3.558 0.112 0.506 -0.395 -2.369 4.193 0.068 C6 #10 N1 #6 4.616 -0.042 0.011 -0.053 18.148 4.015 0.066 C6 #10 C5 #8 3.191 0.609 1.284 -0.675 -11.403 4.095 0.067 C6 #10 O2 #9 4.204 -0.052 0.024 -0.076 13.349 3.916 0.061 C7 #11 C2 #3 3.653 -0.012 0.259 -0.271 0.469 4.075 0.067 C7 #11 C4 #5 3.241 0.437 1.025 -0.588 0.354 4.075 0.067 C7 #11 N2 #7 4.314 -0.054 0.020 -0.074 -4.178 3.914 0.070 C7 #11 C6 #10 3.361 0.221 0.687 -0.465 -1.782 4.075 0.067 H1 #12 C2 #3 3.681 -0.024 0.036 -0.060 0.000 3.793 0.025 H1 #12 C3 #4 2.644 0.910 1.415 -0.505 0.000 3.793 0.025 H1 #12 C4 #5 3.001 0.176 0.401 -0.225 0.000 3.793 0.025 H1 #12 O2 #9 3.263 -0.036 0.039 -0.075 0.000 3.280 0.036 H1 #12 C6 #10 3.073 0.117 0.309 -0.193 0.000 3.793 0.025 H2 #13 C3 #4 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H2 #13 O2 #9 2.617 0.225 0.537 -0.313 0.000 3.280 0.036 H3 #14 C3 #4 3.172 0.059 0.216 -0.157 0.000 3.793 0.025 H3 #14 C4 #5 3.573 -0.020 0.052 -0.073 0.000 3.793 0.025 H3 #14 O2 #9 2.819 0.039 0.233 -0.194 0.000 3.280 0.036 H3 #14 C6 #10 3.314 0.012 0.130 -0.118 0.000 3.793 0.025 H4 #15 C1 #2 3.314 -0.033 0.031 -0.064 17.343 3.299 0.033 H4 #15 C3 #4 2.725 0.183 0.448 -0.265 0.517 3.403 0.031 H4 #15 C5 #8 2.833 0.036 0.212 -0.176 22.784 3.299 0.033 H4 #15 O2 #9 2.489 -0.019 0.015 -0.034 -29.825 2.443 0.019 H5 #16 C1 #2 2.579 0.283 0.607 -0.323 22.191 3.299 0.033 H5 #16 C3 #4 3.253 -0.029 0.055 -0.084 0.434 3.403 0.031 H5 #16 N1 #6 2.611 -0.017 0.014 -0.031 -42.423 2.561 0.018 H6 #17 O1 #1 3.376 -0.035 0.029 -0.064 -2.472 3.325 0.035 H6 #17 C3 #4 2.837 0.396 0.717 -0.322 0.186 3.793 0.025 H6 #17 C5 #8 3.002 0.088 0.277 -0.190 8.072 3.633 0.027 H6 #17 C7 #11 2.854 0.194 0.447 -0.253 1.046 3.599 0.028 H6 #17 H1 #12 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022 H6 #17 H3 #14 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H7 #18 O1 #1 2.607 0.291 0.633 -0.342 -3.187 3.325 0.035 H7 #18 C1 #2 3.901 -0.024 0.011 -0.034 7.384 3.633 0.027 H7 #18 C3 #4 3.454 -0.011 0.079 -0.090 0.154 3.793 0.025 H8 #19 O1 #1 2.301 -0.014 0.046 -0.060 -9.605 2.469 0.019 H8 #19 C2 #3 3.286 -0.030 0.049 -0.079 3.417 3.403 0.031 H8 #19 C4 #5 3.630 -0.027 0.014 -0.041 2.769 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAFKIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1 N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H31 #22 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H31 #22 HNNN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300 N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.68792 Bond Stretching 1.69342 Angle Bending 1.92355 Out-of-Plane Bending -1.44998 Stretch-Bend 0.03466 Bond Torsion Rotatable Bonds 4.01604 Ring Bonds 0.06460 Total Torsion 4.08064 Nonbonded vdW Repulsion 37.78493 vdW Attraction -17.74822 Net vdW 20.03671 Electrostatic -7.63109 RMS gradient = 1.35E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.243 5.573 C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.057 5.529 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.217 5.573 C2 #2 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #3 C4 #4 37 37 0 1.400 1.374 0.026 0.259 5.573 C3 #3 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.255 5.573 C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.069 4.957 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.213 5.573 C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #6 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #7 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H72 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H73 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 N3 #11 1 10 0 1.446 1.436 0.010 0.034 4.664 C8 #8 H81 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #9 N2 #10 9 9 0 1.247 1.243 0.004 0.008 7.256 N2 #10 N3 #11 9 10 0 1.365 1.347 0.018 0.100 4.480 N3 #11 H31 #22 10 28 0 1.015 1.015 0.000 0.000 6.663 TOTAL BOND STRAIN ENERGY = 1.6934 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.932 119.977 -1.045 0.016 0.669 C2 C1 #1 N1 37 37 9 1 119.956 121.003 -1.047 0.024 0.974 C6 C1 #1 N1 37 37 9 1 121.074 121.003 0.071 0.000 0.974 C1 C2 #2 C3 37 37 37 0 120.619 119.977 0.642 0.006 0.669 C1 C2 #2 H2 37 37 5 0 119.503 120.571 -1.068 0.014 0.563 C3 C2 #2 H2 37 37 5 0 119.877 120.571 -0.694 0.006 0.563 C2 C3 #3 C4 37 37 37 0 120.367 119.977 0.390 0.002 0.669 C2 C3 #3 H3 37 37 5 0 119.221 120.571 -1.350 0.023 0.563 C4 C3 #3 H3 37 37 5 0 120.412 120.571 -0.159 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.101 119.977 -0.876 0.011 0.669 C3 C4 #4 C7 37 37 1 0 120.430 120.419 0.011 0.000 0.803 C5 C4 #4 C7 37 37 1 0 120.418 120.419 -0.001 0.000 0.803 C4 C5 #5 C6 37 37 37 0 120.338 119.977 0.361 0.002 0.669 C4 C5 #5 H5 37 37 5 0 120.458 120.571 -0.113 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.204 120.571 -1.367 0.023 0.563 C1 C6 #6 C5 37 37 37 0 120.630 119.977 0.653 0.006 0.669 C1 C6 #6 H6 37 37 5 0 119.440 120.571 -1.131 0.016 0.563 C5 C6 #6 H6 37 37 5 0 119.929 120.571 -0.642 0.005 0.563 C4 C7 #7 H71 37 1 5 0 110.895 109.491 1.404 0.027 0.627 C4 C7 #7 H72 37 1 5 0 109.987 109.491 0.496 0.003 0.627 C4 C7 #7 H73 37 1 5 0 110.895 109.491 1.404 0.027 0.627 H71 C7 #7 H72 5 1 5 0 108.879 108.836 0.043 0.000 0.516 H71 C7 #7 H73 5 1 5 0 107.229 108.836 -1.607 0.030 0.516 H72 C7 #7 H73 5 1 5 0 108.879 108.836 0.043 0.000 0.516 N3 C8 #8 H81 10 1 5 0 107.915 107.646 0.269 0.001 0.740 N3 C8 #8 H82 10 1 5 0 109.373 107.646 1.727 0.048 0.740 N3 C8 #8 H83 10 1 5 0 110.242 107.646 2.596 0.107 0.740 H81 C8 #8 H82 5 1 5 0 109.276 108.836 0.440 0.002 0.516 H81 C8 #8 H83 5 1 5 0 108.935 108.836 0.099 0.000 0.516 H82 C8 #8 H83 5 1 5 0 111.037 108.836 2.201 0.054 0.516 C1 N1 #9 N2 37 9 9 1 110.036 108.014 2.022 0.123 1.397 N1 N2 #10 N3 9 9 10 0 112.894 109.154 3.740 0.453 1.518 C8 N3 #11 N2 1 10 9 0 121.442 117.005 4.437 0.473 1.132 C8 N3 #11 H31 1 10 28 0 116.454 120.066 -3.612 0.162 0.552 N2 N3 #11 H31 9 10 28 0 110.602 114.501 -3.899 0.257 0.751 TOTAL ANGLE STRAIN ENERGY = 1.9236 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.932 -1.045 0.024 0.026 -0.411 C6 C1 #1 C2 37 37 37 0 118.932 -1.045 0.025 0.027 -0.411 C2 C1 #1 N1 37 37 9 1 119.956 -1.047 0.024 -0.019 0.300 N1 C1 #1 C2 9 37 37 1 119.956 -1.047 0.012 -0.010 0.300 C6 C1 #1 N1 37 37 9 1 121.074 0.071 0.025 0.001 0.300 N1 C1 #1 C6 9 37 37 1 121.074 0.071 0.012 0.001 0.300 C1 C2 #2 C3 37 37 37 0 120.619 0.642 0.024 -0.016 -0.411 C3 C2 #2 C1 37 37 37 0 120.619 0.642 0.024 -0.016 -0.411 C1 C2 #2 H2 37 37 5 0 119.503 -1.068 0.024 -0.016 0.250 H2 C2 #2 C1 5 37 37 0 119.503 -1.068 0.003 -0.002 0.279 C3 C2 #2 H2 37 37 5 0 119.877 -0.694 0.024 -0.010 0.250 H2 C2 #2 C3 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 120.367 0.390 0.024 -0.010 -0.411 C4 C3 #3 C2 37 37 37 0 120.367 0.390 0.026 -0.010 -0.411 C2 C3 #3 H3 37 37 5 0 119.221 -1.350 0.024 -0.020 0.250 H3 C3 #3 C2 5 37 37 0 119.221 -1.350 0.004 -0.003 0.279 C4 C3 #3 H3 37 37 5 0 120.412 -0.159 0.026 -0.003 0.250 H3 C3 #3 C4 5 37 37 0 120.412 -0.159 0.004 0.000 0.279 C3 C4 #4 C5 37 37 37 0 119.101 -0.876 0.026 0.024 -0.411 C5 C4 #4 C3 37 37 37 0 119.101 -0.876 0.026 0.023 -0.411 C3 C4 #4 C7 37 37 1 0 120.430 0.011 0.026 0.000 0.311 C7 C4 #4 C3 1 37 37 0 120.430 0.011 0.014 0.000 0.485 C5 C4 #4 C7 37 37 1 0 120.418 -0.001 0.026 0.000 0.311 C7 C4 #4 C5 1 37 37 0 120.418 -0.001 0.014 0.000 0.485 C4 C5 #5 C6 37 37 37 0 120.338 0.361 0.026 -0.010 -0.411 C6 C5 #5 C4 37 37 37 0 120.338 0.361 0.024 -0.009 -0.411 C4 C5 #5 H5 37 37 5 0 120.458 -0.113 0.026 -0.002 0.250 H5 C5 #5 C4 5 37 37 0 120.458 -0.113 0.004 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.204 -1.367 0.024 -0.020 0.250 H5 C5 #5 C6 5 37 37 0 119.204 -1.367 0.004 -0.003 0.279 C1 C6 #6 C5 37 37 37 0 120.630 0.653 0.025 -0.017 -0.411 C5 C6 #6 C1 37 37 37 0 120.630 0.653 0.024 -0.016 -0.411 C1 C6 #6 H6 37 37 5 0 119.440 -1.131 0.025 -0.018 0.250 H6 C6 #6 C1 5 37 37 0 119.440 -1.131 0.003 -0.002 0.279 C5 C6 #6 H6 37 37 5 0 119.929 -0.642 0.024 -0.010 0.250 H6 C6 #6 C5 5 37 37 0 119.929 -0.642 0.003 -0.001 0.279 C4 C7 #7 H71 37 1 5 0 110.895 1.404 0.014 0.014 0.287 H71 C7 #7 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074 C4 C7 #7 H72 37 1 5 0 109.987 0.496 0.014 0.005 0.287 H72 C7 #7 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074 C4 C7 #7 H73 37 1 5 0 110.895 1.404 0.014 0.014 0.287 H73 C7 #7 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074 H71 C7 #7 H72 5 1 5 0 108.879 0.043 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.879 0.043 0.001 0.000 0.115 H71 C7 #7 H73 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115 H73 C7 #7 H71 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115 H72 C7 #7 H73 5 1 5 0 108.879 0.043 0.001 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.879 0.043 0.002 0.000 0.115 N3 C8 #8 H81 10 1 5 0 107.915 0.269 0.010 0.002 0.261 H81 C8 #8 N3 5 1 10 0 107.915 0.269 0.000 0.000 0.043 N3 C8 #8 H82 10 1 5 0 109.373 1.727 0.010 0.012 0.261 H82 C8 #8 N3 5 1 10 0 109.373 1.727 0.000 0.000 0.043 N3 C8 #8 H83 10 1 5 0 110.242 2.596 0.010 0.017 0.261 H83 C8 #8 N3 5 1 10 0 110.242 2.596 0.000 0.000 0.043 H81 C8 #8 H82 5 1 5 0 109.276 0.440 0.000 0.000 0.115 H82 C8 #8 H81 5 1 5 0 109.276 0.440 0.000 0.000 0.115 H81 C8 #8 H83 5 1 5 0 108.935 0.099 0.000 0.000 0.115 H83 C8 #8 H81 5 1 5 0 108.935 0.099 0.000 0.000 0.115 H82 C8 #8 H83 5 1 5 0 111.037 2.201 0.000 0.000 0.115 H83 C8 #8 H82 5 1 5 0 111.037 2.201 0.000 0.000 0.115 C1 N1 #9 N2 37 9 9 2 110.036 2.022 0.012 0.018 0.300 N2 N1 #9 C1 9 9 37 2 110.036 2.022 0.004 0.006 0.300 N1 N2 #10 N3 9 9 10 0 112.894 3.740 0.004 0.011 0.300 N3 N2 #10 N1 10 9 9 0 112.894 3.740 0.018 0.050 0.300 C8 N3 #11 N2 1 10 9 0 121.442 4.437 0.010 0.034 0.300 N2 N3 #11 C8 9 10 1 0 121.442 4.437 0.018 0.060 0.300 C8 N3 #11 H31 1 10 28 0 116.454 -3.612 0.010 -0.014 0.155 H31 N3 #11 C8 28 10 1 0 116.454 -3.612 0.000 0.000 -0.051 N2 N3 #11 H31 9 10 28 0 110.602 -3.899 0.018 -0.053 0.300 H31 N3 #11 N2 28 10 9 0 110.602 -3.899 0.000 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0347 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #9 37 37 37 9 1.918 0.003 0.035 C2 C1 N1 C6 #6 37 37 9 37 -1.937 0.003 0.035 C6 C1 N1 C2 #2 37 37 9 37 1.960 0.003 0.035 C1 C2 C3 H2 #12 37 37 37 5 0.343 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.339 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.340 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 -0.124 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.122 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.124 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 1 2.224 0.004 0.040 C3 C4 C7 C5 #5 37 37 1 37 -2.254 0.004 0.040 C5 C4 C7 C3 #3 37 37 1 37 2.254 0.004 0.040 C4 C5 C6 H5 #14 37 37 37 5 -0.135 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.136 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 -0.134 0.000 0.015 C1 C6 C5 H6 #15 37 37 37 5 -0.269 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.265 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.267 0.000 0.015 C8 N3 N2 H31 #22 1 10 9 28 -35.220 -0.544 -0.020 C8 N3 H31 N2 #10 1 10 28 9 33.338 -0.487 -0.020 N2 N3 H31 C8 #8 9 10 28 1 -31.712 -0.441 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4500 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.942 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.200 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.940 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000 C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.333 0.002 0.000 12.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.803 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.505 0.001 0.000 7.000 0.000 C2 C1 #1 N1 #9 N2 37 37 9 9 1 -105.085 1.678 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.052 0.002 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.472 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.804 0.001 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.590 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.050 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.107 0.002 0.000 7.000 0.000 C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.790 0.061 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.701 -0.238 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.809 0.087 0.000 -0.420 0.391 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.453 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.370 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.092 0.002 0.000 7.000 0.000 C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.824 0.087 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.685 -0.238 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.805 0.060 0.000 -0.420 0.391 C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.564 0.004 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.590 0.000 0.000 7.000 0.000 C6 C1 #1 N1 #9 N2 37 37 9 9 1 77.177 1.711 0.000 1.800 0.000 C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.471 0.005 0.000 7.000 0.000 C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.671 0.006 0.000 7.000 0.000 C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.686 0.006 0.000 7.000 0.000 C8 N3 #11 N2 #10 N1 1 10 9 9 0 -27.851 1.310 0.000 6.000 0.000 N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.803 0.007 0.000 7.000 0.000 N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.745 0.006 0.000 7.000 0.000 N1 N2 #10 N3 #11 H31 9 9 10 28 0 -169.818 0.187 0.000 6.000 0.000 N2 N3 #11 C8 #8 H81 9 10 1 5 0 -178.182 0.001 0.000 0.000 0.300 N2 N3 #11 C8 #8 H82 9 10 1 5 0 -59.402 0.000 0.000 0.000 0.300 N2 N3 #11 C8 #8 H83 9 10 1 5 0 62.957 0.002 0.000 0.000 0.300 H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.405 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.475 0.000 0.000 7.000 0.000 H81 C8 #8 N3 #11 H31 5 1 10 28 0 -38.285 -0.470 -0.616 0.000 0.274 H82 C8 #8 N3 #11 H31 5 1 10 28 0 80.495 -0.287 -0.616 0.000 0.274 H83 C8 #8 N3 #11 H31 5 1 10 28 0 -157.146 0.063 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 4.0806 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.422 20.037 37.785 -17.748 -7.631 4.016 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.818 3.656 5.415 -1.759 -2.231 4.193 0.068 C5 #5 C2 #2 2.788 4.058 5.940 -1.882 1.975 4.193 0.068 C6 #6 C3 #3 2.787 4.070 5.955 -1.885 1.975 4.193 0.068 C7 #7 C1 #1 4.317 -0.060 0.032 -0.091 1.953 4.075 0.067 C7 #7 C2 #2 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C7 #7 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067 C8 #8 C1 #1 4.051 -0.067 0.072 -0.138 4.350 4.075 0.067 N1 #9 C3 #3 3.710 -0.043 0.179 -0.222 1.779 4.015 0.066 N1 #9 C4 #4 4.222 -0.061 0.035 -0.095 1.996 4.015 0.066 N1 #9 C5 #5 3.719 -0.045 0.174 -0.219 1.774 4.015 0.066 N1 #9 C8 #8 2.668 2.857 4.378 -1.520 -4.922 3.867 0.069 N2 #10 C2 #2 3.159 0.519 1.148 -0.628 0.722 4.015 0.066 N2 #10 C3 #3 4.373 -0.054 0.022 -0.076 0.698 4.015 0.066 N2 #10 C5 #5 4.225 -0.061 0.034 -0.095 0.722 4.015 0.066 N2 #10 C6 #6 2.952 1.334 2.306 -0.972 0.772 4.015 0.066 N3 #11 C1 #1 3.428 0.125 0.530 -0.405 -7.796 4.055 0.068 N3 #11 C2 #2 4.356 -0.058 0.027 -0.085 6.874 4.055 0.068 N3 #11 C6 #6 4.199 -0.065 0.043 -0.108 7.129 4.055 0.068 H2 #12 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H2 #12 C5 #5 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #12 C6 #6 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #12 N1 #9 2.649 0.412 0.783 -0.371 -2.478 3.489 0.031 H2 #12 N2 #10 3.337 -0.029 0.055 -0.083 -0.912 3.489 0.031 H3 #13 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025 H3 #13 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #13 C6 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #13 C7 #7 2.734 0.368 0.702 -0.333 1.926 3.599 0.028 H3 #13 H2 #12 2.470 0.060 0.202 -0.143 2.224 2.970 0.022 H5 #14 C1 #1 3.408 -0.005 0.093 -0.099 1.934 3.793 0.025 H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.925 3.599 0.028 H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #15 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H6 #15 N1 #9 2.671 0.366 0.718 -0.352 -2.457 3.489 0.031 H6 #15 N2 #10 2.978 0.042 0.217 -0.174 -1.020 3.489 0.031 H6 #15 H5 #14 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H71 #16 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H71 #16 C3 #3 2.676 0.796 1.263 -0.467 0.000 3.793 0.025 H71 #16 C5 #5 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H71 #16 H3 #13 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H72 #17 C3 #3 3.022 0.157 0.371 -0.215 0.000 3.793 0.025 H72 #17 C5 #5 3.022 0.157 0.372 -0.215 0.000 3.793 0.025 H72 #17 H3 #13 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H72 #17 H5 #14 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H73 #18 C3 #3 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H73 #18 C5 #5 2.676 0.797 1.264 -0.467 0.000 3.793 0.025 H73 #18 C6 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H73 #18 H5 #14 2.491 0.048 0.184 -0.135 0.000 2.970 0.022 H81 #19 N1 #9 3.711 -0.028 0.014 -0.042 0.000 3.489 0.031 H81 #19 N2 #10 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031 H82 #20 N1 #9 2.859 0.118 0.346 -0.227 0.000 3.489 0.031 H82 #20 N2 #10 2.748 0.240 0.533 -0.293 0.000 3.489 0.031 H83 #21 C1 #1 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025 H83 #21 N1 #9 2.556 0.652 1.118 -0.466 0.000 3.489 0.031 H83 #21 N2 #10 2.785 0.193 0.462 -0.269 0.000 3.489 0.031 H31 #22 H81 #19 2.327 0.055 0.193 -0.138 0.000 2.792 0.021 H31 #22 H82 #20 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAFPUV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65 N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64 C2 #9 64 H1 #10 28 H2 #11 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B C2 #9 C5B H1 #10 HNCN H2 #11 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410 N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368 C2 #9 0.372 H1 #10 0.400 H2 #11 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.94967 Bond Stretching 0.24327 Angle Bending 6.18961 Out-of-Plane Bending -0.23658 Stretch-Bend 0.17019 Bond Torsion Rotatable Bonds 0.94341 Ring Bonds 0.00820 Total Torsion 0.95162 Nonbonded vdW Repulsion 10.21330 vdW Attraction -5.93380 Net vdW 4.27950 Electrostatic 20.35206 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 59 65 0 1.395 1.388 0.007 0.016 4.756 O1 #1 N2 #5 59 65 0 1.392 1.388 0.004 0.006 4.756 O2 #2 N3 #6 32 45 0 1.242 1.233 0.009 0.052 9.420 O3 #3 N3 #6 32 45 0 1.239 1.233 0.006 0.026 9.420 N1 #4 C1 #8 65 64 0 1.337 1.335 0.002 0.002 8.258 N2 #5 C2 #9 65 64 0 1.334 1.335 -0.001 0.001 8.258 N3 #6 C1 #8 45 64 0 1.429 1.413 0.016 0.094 5.076 N4 #7 C2 #9 40 64 0 1.350 1.351 -0.001 0.001 6.644 N4 #7 H1 #10 40 28 0 1.016 1.018 -0.002 0.002 6.576 N4 #7 H2 #11 40 28 0 1.019 1.018 0.001 0.001 6.576 C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313 TOTAL BOND STRAIN ENERGY = 0.2433 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.401 107.683 3.718 0.518 1.754 O1 N1 #4 C1 59 65 64 0 103.735 103.452 0.283 0.003 1.788 O1 N2 #5 C2 59 65 64 0 105.635 103.452 2.183 0.184 1.788 O2 N3 #6 O3 32 45 32 0 124.926 128.036 -3.110 0.318 1.467 O2 N3 #6 C1 32 45 64 0 116.507 116.908 -0.401 0.005 1.330 O3 N3 #6 C1 32 45 64 0 118.567 116.908 1.659 0.079 1.330 C2 N4 #7 H1 64 40 28 0 118.905 117.057 1.848 0.049 0.659 C2 N4 #7 H2 64 40 28 0 121.678 117.057 4.621 0.299 0.659 H1 N4 #7 H2 28 40 28 0 114.144 109.160 4.984 0.294 0.560 N1 C1 #8 N3 65 64 45 0 118.789 110.521 8.268 1.802 1.276 N1 C1 #8 C2 65 64 64 0 110.993 113.570 -2.577 0.136 0.916 N3 C1 #8 C2 45 64 64 0 130.211 123.014 7.197 0.993 0.921 N2 C2 #9 N4 65 64 40 0 123.886 129.125 -5.239 0.597 0.958 N2 C2 #9 C1 65 64 64 0 108.235 113.570 -5.335 0.593 0.916 N4 C2 #9 C1 40 64 64 0 127.879 123.853 4.026 0.320 0.928 TOTAL ANGLE STRAIN ENERGY = 6.1896 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.401 3.718 0.007 0.019 0.300 N2 O1 #1 N1 65 59 65 0 111.401 3.718 0.004 0.012 0.300 O1 N1 #4 C1 59 65 64 0 103.735 0.283 0.007 0.006 1.177 C1 N1 #4 O1 64 65 59 0 103.735 0.283 0.002 0.001 0.594 O1 N2 #5 C2 59 65 64 0 105.635 2.183 0.004 0.028 1.177 C2 N2 #5 O1 64 65 59 0 105.635 2.183 -0.001 -0.005 0.594 O2 N3 #6 O3 32 45 32 0 124.926 -3.110 0.009 -0.021 0.300 O3 N3 #6 O2 32 45 32 0 124.926 -3.110 0.006 -0.015 0.300 O2 N3 #6 C1 32 45 64 0 116.507 -0.401 0.009 -0.003 0.300 C1 N3 #6 O2 64 45 32 0 116.507 -0.401 0.016 -0.005 0.300 O3 N3 #6 C1 32 45 64 0 118.567 1.659 0.006 0.008 0.300 C1 N3 #6 O3 64 45 32 0 118.567 1.659 0.016 0.020 0.300 C2 N4 #7 H1 64 40 28 0 118.905 1.848 -0.001 -0.002 0.300 H1 N4 #7 C2 28 40 64 0 118.905 1.848 -0.002 -0.001 0.100 C2 N4 #7 H2 64 40 28 0 121.678 4.621 -0.001 -0.004 0.300 H2 N4 #7 C2 28 40 64 0 121.678 4.621 0.001 0.001 0.100 H1 N4 #7 H2 28 40 28 0 114.144 4.984 -0.002 -0.002 0.094 H2 N4 #7 H1 28 40 28 0 114.144 4.984 0.001 0.001 0.094 N1 C1 #8 N3 65 64 45 0 118.789 8.268 0.002 0.010 0.300 N3 C1 #8 N1 45 64 65 0 118.789 8.268 0.016 0.101 0.300 N1 C1 #8 C2 65 64 64 0 110.993 -2.577 0.002 -0.004 0.403 C2 C1 #8 N1 64 64 65 0 110.993 -2.577 -0.012 0.006 0.079 N3 C1 #8 C2 45 64 64 0 130.211 7.197 0.016 0.088 0.300 C2 C1 #8 N3 64 64 45 0 130.211 7.197 -0.012 -0.063 0.300 N2 C2 #9 N4 65 64 40 0 123.886 -5.239 -0.001 0.005 0.300 N4 C2 #9 N2 40 64 65 0 123.886 -5.239 -0.001 0.005 0.300 N2 C2 #9 C1 65 64 64 0 108.235 -5.335 -0.001 0.007 0.403 C1 C2 #9 N2 64 64 65 0 108.235 -5.335 -0.012 0.012 0.079 N4 C2 #9 C1 40 64 64 0 127.879 4.026 -0.001 -0.003 0.300 C1 C2 #9 N4 64 64 40 0 127.879 4.026 -0.012 -0.035 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1702 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N3 O3 C1 #8 32 45 32 64 0.158 0.000 0.150 O2 N3 C1 O3 #3 32 45 64 32 -0.145 0.000 0.150 O3 N3 C1 O2 #2 32 45 64 32 0.147 0.000 0.150 C2 N4 H1 H2 #11 64 40 28 28 22.856 -0.080 -0.007 C2 N4 H2 H1 #10 64 40 28 28 -23.550 -0.085 -0.007 H1 N4 H2 C2 #9 28 40 28 64 21.877 -0.073 -0.007 N1 C1 N3 C2 #9 65 64 45 64 -0.818 0.001 0.040 N1 C1 C2 N3 #6 65 64 64 45 0.768 0.001 0.040 N3 C1 C2 N1 #4 45 64 64 65 -0.939 0.001 0.040 N2 C2 N4 C1 #8 65 64 40 64 -0.115 0.000 0.040 N2 C2 C1 N4 #7 65 64 64 40 0.100 0.000 0.040 N4 C2 C1 N2 #5 40 64 64 65 -0.121 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2366 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C1 #8 N3 59 65 64 45 0 -179.291 0.001 0.000 7.000 0.000 O1 N1 #4 C1 #8 C2 59 65 64 64 0 -0.168 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.577 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.302 0.000 0.000 7.000 0.000 O2 N3 #6 C1 #8 N1 32 45 64 65 0 171.194 0.042 0.000 1.800 0.000 O2 N3 #6 C1 #8 C2 32 45 64 64 0 -7.734 0.033 0.000 1.800 0.000 O3 N3 #6 C1 #8 N1 32 45 64 65 0 -8.641 0.041 0.000 1.800 0.000 O3 N3 #6 C1 #8 C2 32 45 64 64 0 172.430 0.031 0.000 1.800 0.000 N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.424 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.087 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.786 0.000 0.000 7.000 0.000 N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.364 0.000 0.000 7.000 0.000 N2 C2 #9 N4 #7 H1 65 64 40 28 0 -12.761 0.176 0.000 3.600 0.000 N2 C2 #9 N4 #7 H2 65 64 40 28 0 -165.605 0.222 0.000 3.600 0.000 N2 C2 #9 C1 #8 N3 65 64 64 45 0 178.907 0.003 0.000 7.000 0.000 N3 C1 #8 C2 #9 N4 45 64 64 40 0 -1.220 0.003 0.000 7.000 0.000 C1 C2 #9 N4 #7 H1 64 64 40 28 0 167.385 0.172 0.000 3.600 0.000 C1 C2 #9 N4 #7 H2 64 64 40 28 0 14.540 0.227 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 0.9516 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.575 4.280 10.213 -5.934 20.352 0.943 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 4.025 -0.052 0.015 -0.068 -10.245 3.559 0.076 N1 #4 O2 #2 3.476 -0.046 0.198 -0.244 15.048 3.767 0.072 N1 #4 O3 #3 2.672 2.202 3.528 -1.326 19.491 3.767 0.072 N2 #5 O2 #2 4.163 -0.055 0.020 -0.075 16.791 3.767 0.072 N3 #6 O1 #1 3.514 -0.043 0.182 -0.225 16.236 3.805 0.067 N3 #6 N2 #5 3.620 -0.036 0.222 -0.259 -26.720 3.962 0.072 N4 #7 O1 #1 3.481 -0.055 0.160 -0.215 -15.060 3.717 0.070 N4 #7 O2 #2 2.921 0.706 1.457 -0.751 51.326 3.767 0.072 N4 #7 O3 #3 4.371 -0.044 0.010 -0.054 34.485 3.767 0.072 N4 #7 N1 #4 3.566 -0.040 0.214 -0.254 24.916 3.890 0.072 N4 #7 N3 #6 3.158 0.454 1.079 -0.625 -65.877 3.962 0.072 C2 #9 O2 #2 2.895 1.361 2.329 -0.967 -16.348 3.955 0.064 C2 #9 O3 #3 3.639 -0.038 0.183 -0.222 -13.054 3.955 0.064 H1 #10 N2 #5 2.603 -0.017 0.017 -0.034 -15.384 2.602 0.017 H1 #10 C1 #8 3.356 -0.031 0.037 -0.069 10.757 3.403 0.031 H2 #11 O2 #2 2.351 -0.016 0.039 -0.055 -28.768 2.494 0.019 H2 #11 N3 #6 2.974 -0.005 0.133 -0.138 42.214 3.321 0.034 H2 #11 C1 #8 2.770 0.136 0.374 -0.238 12.991 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAGTUA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32 O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1 C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650 O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105 C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.93412 Bond Stretching 1.28865 Angle Bending 3.90171 Out-of-Plane Bending 0.00000 Stretch-Bend 1.59293 Bond Torsion Rotatable Bonds 4.82045 Ring Bonds 0.00000 Total Torsion 4.82045 Nonbonded vdW Repulsion 34.57263 vdW Attraction -25.46165 Net vdW 9.11098 Electrostatic 45.21939 RMS gradient = 2.15E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O4 #6 18 32 0 1.452 1.450 0.002 0.002 10.748 S1 #1 O5 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 N2 #10 18 43 0 1.750 1.710 0.040 0.346 3.301 S1 #1 C1 #11 18 1 0 1.784 1.772 0.012 0.033 3.258 S2 #2 O2 #4 18 32 0 1.452 1.450 0.002 0.002 10.748 S2 #2 O6 #8 18 32 0 1.448 1.450 -0.002 0.003 10.748 S2 #2 N1 #9 18 43 0 1.750 1.710 0.040 0.347 3.301 S2 #2 C2 #12 18 1 0 1.784 1.772 0.012 0.033 3.258 O1 #3 N1 #9 6 43 0 1.447 1.426 0.021 0.120 3.937 O1 #3 C3 #13 6 1 0 1.425 1.418 0.007 0.016 5.047 O3 #5 N2 #10 6 43 0 1.447 1.426 0.021 0.119 3.937 O3 #5 C4 #14 6 1 0 1.425 1.418 0.007 0.016 5.047 N1 #9 N2 #10 43 43 0 1.390 1.361 0.029 0.242 4.211 C1 #11 H1 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #11 H2 #16 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #11 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #12 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766 C2 #12 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #12 H6 #20 1 5 0 1.091 1.093 -0.002 0.002 4.766 C3 #13 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #13 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #14 H12 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2887 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O4 S1 #1 O5 32 18 32 0 120.900 120.924 -0.024 0.000 1.569 O4 S1 #1 N2 32 18 43 0 108.092 108.548 -0.456 0.007 1.569 O4 S1 #1 C1 32 18 1 0 107.410 107.066 0.344 0.004 1.446 O5 S1 #1 N2 32 18 43 0 110.445 108.548 1.897 0.122 1.569 O5 S1 #1 C1 32 18 1 0 106.548 107.066 -0.518 0.009 1.446 N2 S1 #1 C1 43 18 1 0 101.699 98.014 3.685 0.420 1.449 O2 S2 #2 O6 32 18 32 0 120.901 120.924 -0.023 0.000 1.569 O2 S2 #2 N1 32 18 43 0 108.093 108.548 -0.455 0.007 1.569 O2 S2 #2 C2 32 18 1 0 107.410 107.066 0.344 0.004 1.446 O6 S2 #2 N1 32 18 43 0 110.443 108.548 1.895 0.122 1.569 O6 S2 #2 C2 32 18 1 0 106.549 107.066 -0.517 0.009 1.446 N1 S2 #2 C2 43 18 1 0 101.698 98.014 3.684 0.420 1.449 N1 O1 #3 C3 43 6 1 0 108.020 105.462 2.558 0.231 1.642 N2 O3 #5 C4 43 6 1 0 108.021 105.462 2.559 0.232 1.642 S2 N1 #9 O1 18 43 6 0 106.341 104.311 2.030 0.149 1.673 S2 N1 #9 N2 18 43 43 0 111.381 109.036 2.345 0.163 1.379 O1 N1 #9 N2 6 43 43 0 111.865 108.652 3.213 0.355 1.603 S1 N2 #10 O3 18 43 6 0 106.342 104.311 2.031 0.149 1.673 S1 N2 #10 N1 18 43 43 0 111.380 109.036 2.344 0.163 1.379 O3 N2 #10 N1 6 43 43 0 111.866 108.652 3.214 0.355 1.603 S1 C1 #11 H1 18 1 5 0 109.350 106.855 2.495 0.089 0.663 S1 C1 #11 H2 18 1 5 0 109.955 106.855 3.100 0.137 0.663 S1 C1 #11 H3 18 1 5 0 107.473 106.855 0.618 0.006 0.663 H1 C1 #11 H2 5 1 5 0 111.500 108.836 2.664 0.079 0.516 H1 C1 #11 H3 5 1 5 0 109.302 108.836 0.466 0.002 0.516 H2 C1 #11 H3 5 1 5 0 109.170 108.836 0.334 0.001 0.516 S2 C2 #12 H4 18 1 5 0 109.351 106.855 2.496 0.089 0.663 S2 C2 #12 H5 18 1 5 0 107.471 106.855 0.616 0.005 0.663 S2 C2 #12 H6 18 1 5 0 109.956 106.855 3.101 0.137 0.663 H4 C2 #12 H5 5 1 5 0 109.298 108.836 0.462 0.002 0.516 H4 C2 #12 H6 5 1 5 0 111.506 108.836 2.670 0.079 0.516 H5 C2 #12 H6 5 1 5 0 109.169 108.836 0.333 0.001 0.516 O1 C3 #13 H7 6 1 5 0 108.179 108.577 -0.398 0.003 0.781 O1 C3 #13 H8 6 1 5 0 110.151 108.577 1.574 0.042 0.781 O1 C3 #13 H9 6 1 5 0 111.147 108.577 2.570 0.111 0.781 H7 C3 #13 H8 5 1 5 0 108.550 108.836 -0.286 0.001 0.516 H7 C3 #13 H9 5 1 5 0 108.582 108.836 -0.254 0.001 0.516 H8 C3 #13 H9 5 1 5 0 110.158 108.836 1.322 0.020 0.516 O3 C4 #14 H10 6 1 5 0 108.180 108.577 -0.397 0.003 0.781 O3 C4 #14 H11 6 1 5 0 110.152 108.577 1.575 0.042 0.781 O3 C4 #14 H12 6 1 5 0 111.141 108.577 2.564 0.111 0.781 H10 C4 #14 H11 5 1 5 0 108.551 108.836 -0.285 0.001 0.516 H10 C4 #14 H12 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 H11 C4 #14 H12 5 1 5 0 110.158 108.836 1.322 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9017 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O4 S1 #1 O5 32 18 32 0 120.900 -0.024 0.002 0.000 0.404 O5 S1 #1 O4 32 18 32 0 120.900 -0.024 -0.002 0.000 0.404 O4 S1 #1 N2 32 18 43 0 108.092 -0.456 0.002 -0.001 0.384 N2 S1 #1 O4 43 18 32 0 108.092 -0.456 0.040 -0.013 0.281 O4 S1 #1 C1 32 18 1 0 107.410 0.344 0.002 0.001 0.390 C1 S1 #1 O4 1 18 32 0 107.410 0.344 0.012 -0.001 -0.091 O5 S1 #1 N2 32 18 43 0 110.445 1.897 -0.002 -0.004 0.384 N2 S1 #1 O5 43 18 32 0 110.445 1.897 0.040 0.053 0.281 O5 S1 #1 C1 32 18 1 0 106.548 -0.518 -0.002 0.001 0.390 C1 S1 #1 O5 1 18 32 0 106.548 -0.518 0.012 0.001 -0.091 N2 S1 #1 C1 43 18 1 0 101.699 3.685 0.040 0.223 0.607 C1 S1 #1 N2 1 18 43 0 101.699 3.685 0.012 -0.001 -0.008 O2 S2 #2 O6 32 18 32 0 120.901 -0.023 0.002 0.000 0.404 O6 S2 #2 O2 32 18 32 0 120.901 -0.023 -0.002 0.000 0.404 O2 S2 #2 N1 32 18 43 0 108.093 -0.455 0.002 -0.001 0.384 N1 S2 #2 O2 43 18 32 0 108.093 -0.455 0.040 -0.013 0.281 O2 S2 #2 C2 32 18 1 0 107.410 0.344 0.002 0.001 0.390 C2 S2 #2 O2 1 18 32 0 107.410 0.344 0.012 -0.001 -0.091 O6 S2 #2 N1 32 18 43 0 110.443 1.895 -0.002 -0.004 0.384 N1 S2 #2 O6 43 18 32 0 110.443 1.895 0.040 0.053 0.281 O6 S2 #2 C2 32 18 1 0 106.549 -0.517 -0.002 0.001 0.390 C2 S2 #2 O6 1 18 32 0 106.549 -0.517 0.012 0.001 -0.091 N1 S2 #2 C2 43 18 1 0 101.698 3.684 0.040 0.223 0.607 C2 S2 #2 N1 1 18 43 0 101.698 3.684 0.012 -0.001 -0.008 N1 O1 #3 C3 43 6 1 0 108.020 2.558 0.021 0.040 0.300 C3 O1 #3 N1 1 6 43 0 108.020 2.558 0.007 0.013 0.300 N2 O3 #5 C4 43 6 1 0 108.021 2.559 0.021 0.040 0.300 C4 O3 #5 N2 1 6 43 0 108.021 2.559 0.007 0.013 0.300 S2 N1 #9 O1 18 43 6 0 106.341 2.030 0.040 0.101 0.500 O1 N1 #9 S2 6 43 18 0 106.341 2.030 0.021 0.032 0.300 S2 N1 #9 N2 18 43 43 0 111.381 2.345 0.040 0.117 0.500 N2 N1 #9 S2 43 43 18 0 111.381 2.345 0.029 0.051 0.300 O1 N1 #9 N2 6 43 43 0 111.865 3.213 0.021 0.051 0.300 N2 N1 #9 O1 43 43 6 0 111.865 3.213 0.029 0.070 0.300 S1 N2 #10 O3 18 43 6 0 106.342 2.031 0.040 0.101 0.500 O3 N2 #10 S1 6 43 18 0 106.342 2.031 0.021 0.032 0.300 S1 N2 #10 N1 18 43 43 0 111.380 2.344 0.040 0.117 0.500 N1 N2 #10 S1 43 43 18 0 111.380 2.344 0.029 0.051 0.300 O3 N2 #10 N1 6 43 43 0 111.866 3.214 0.021 0.051 0.300 N1 N2 #10 O3 43 43 6 0 111.866 3.214 0.029 0.070 0.300 S1 C1 #11 H1 18 1 5 0 109.350 2.495 0.012 0.016 0.218 H1 C1 #11 S1 5 1 18 0 109.350 2.495 -0.002 -0.002 0.121 S1 C1 #11 H2 18 1 5 0 109.955 3.100 0.012 0.020 0.218 H2 C1 #11 S1 5 1 18 0 109.955 3.100 -0.002 -0.002 0.121 S1 C1 #11 H3 18 1 5 0 107.473 0.618 0.012 0.004 0.218 H3 C1 #11 S1 5 1 18 0 107.473 0.618 0.000 0.000 0.121 H1 C1 #11 H2 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115 H2 C1 #11 H1 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115 H1 C1 #11 H3 5 1 5 0 109.302 0.466 -0.002 0.000 0.115 H3 C1 #11 H1 5 1 5 0 109.302 0.466 0.000 0.000 0.115 H2 C1 #11 H3 5 1 5 0 109.170 0.334 -0.002 0.000 0.115 H3 C1 #11 H2 5 1 5 0 109.170 0.334 0.000 0.000 0.115 S2 C2 #12 H4 18 1 5 0 109.351 2.496 0.012 0.016 0.218 H4 C2 #12 S2 5 1 18 0 109.351 2.496 -0.002 -0.002 0.121 S2 C2 #12 H5 18 1 5 0 107.471 0.616 0.012 0.004 0.218 H5 C2 #12 S2 5 1 18 0 107.471 0.616 0.000 0.000 0.121 S2 C2 #12 H6 18 1 5 0 109.956 3.101 0.012 0.020 0.218 H6 C2 #12 S2 5 1 18 0 109.956 3.101 -0.002 -0.002 0.121 H4 C2 #12 H5 5 1 5 0 109.298 0.462 -0.002 0.000 0.115 H5 C2 #12 H4 5 1 5 0 109.298 0.462 0.000 0.000 0.115 H4 C2 #12 H6 5 1 5 0 111.506 2.670 -0.002 -0.002 0.115 H6 C2 #12 H4 5 1 5 0 111.506 2.670 -0.002 -0.002 0.115 H5 C2 #12 H6 5 1 5 0 109.169 0.333 0.000 0.000 0.115 H6 C2 #12 H5 5 1 5 0 109.169 0.333 -0.002 0.000 0.115 O1 C3 #13 H7 6 1 5 0 108.179 -0.398 0.007 -0.003 0.436 H7 C3 #13 O1 5 1 6 0 108.179 -0.398 0.000 0.000 0.013 O1 C3 #13 H8 6 1 5 0 110.151 1.574 0.007 0.011 0.436 H8 C3 #13 O1 5 1 6 0 110.151 1.574 0.001 0.000 0.013 O1 C3 #13 H9 6 1 5 0 111.147 2.570 0.007 0.019 0.436 H9 C3 #13 O1 5 1 6 0 111.147 2.570 0.001 0.000 0.013 H7 C3 #13 H8 5 1 5 0 108.550 -0.286 0.000 0.000 0.115 H8 C3 #13 H7 5 1 5 0 108.550 -0.286 0.001 0.000 0.115 H7 C3 #13 H9 5 1 5 0 108.582 -0.254 0.000 0.000 0.115 H9 C3 #13 H7 5 1 5 0 108.582 -0.254 0.001 0.000 0.115 H8 C3 #13 H9 5 1 5 0 110.158 1.322 0.001 0.000 0.115 H9 C3 #13 H8 5 1 5 0 110.158 1.322 0.001 0.000 0.115 O3 C4 #14 H10 6 1 5 0 108.180 -0.397 0.007 -0.003 0.436 H10 C4 #14 O3 5 1 6 0 108.180 -0.397 0.000 0.000 0.013 O3 C4 #14 H11 6 1 5 0 110.152 1.575 0.007 0.011 0.436 H11 C4 #14 O3 5 1 6 0 110.152 1.575 0.001 0.000 0.013 O3 C4 #14 H12 6 1 5 0 111.141 2.564 0.007 0.019 0.436 H12 C4 #14 O3 5 1 6 0 111.141 2.564 0.001 0.000 0.013 H10 C4 #14 H11 5 1 5 0 108.551 -0.285 0.000 0.000 0.115 H11 C4 #14 H10 5 1 5 0 108.551 -0.285 0.001 0.000 0.115 H10 C4 #14 H12 5 1 5 0 108.584 -0.252 0.000 0.000 0.115 H12 C4 #14 H10 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H11 C4 #14 H12 5 1 5 0 110.158 1.322 0.001 0.000 0.115 H12 C4 #14 H11 5 1 5 0 110.158 1.322 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5929 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 O1 N2 #10 18 43 6 43 -52.066 0.000 0.000 S2 N1 N2 O1 #3 18 43 43 6 54.369 0.000 0.000 O1 N1 N2 S2 #2 6 43 43 18 -54.639 0.000 0.000 S1 N2 O3 N1 #9 18 43 6 43 -52.065 0.000 0.000 S1 N2 N1 O3 #5 18 43 43 6 54.368 0.000 0.000 O3 N2 N1 S1 #1 6 43 43 18 -54.638 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #10 O3 #5 C4 18 43 6 1 0 -108.808 0.251 0.000 0.000 0.274 S1 N2 #10 N1 #9 S2 18 43 43 18 0 100.497 0.285 0.000 0.000 0.375 S1 N2 #10 N1 #9 O1 18 43 43 6 0 -140.642 0.276 0.000 0.000 0.375 S2 N1 #9 O1 #3 C3 18 43 6 1 0 -108.807 0.251 0.000 0.000 0.274 S2 N1 #9 N2 #10 O3 18 43 43 6 0 -140.641 0.276 0.000 0.000 0.375 O1 N1 #9 S2 #2 O2 6 43 18 32 0 62.300 0.001 0.000 0.000 0.350 O1 N1 #9 S2 #2 O6 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350 O1 N1 #9 S2 #2 C2 6 43 18 1 0 -50.598 0.021 0.000 0.000 0.350 O1 N1 #9 N2 #10 O3 6 43 43 6 0 -21.780 0.266 0.000 0.000 0.375 O2 S2 #2 N1 #9 N2 32 18 43 43 0 -175.588 0.005 0.000 0.000 0.350 O2 S2 #2 C2 #12 H4 32 18 1 5 0 -173.407 0.019 0.000 0.585 0.388 O2 S2 #2 C2 #12 H5 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388 O2 S2 #2 C2 #12 H6 32 18 1 5 0 -50.663 0.373 0.000 0.585 0.388 O3 N2 #10 S1 #1 O4 6 43 18 32 0 62.300 0.001 0.000 0.000 0.350 O3 N2 #10 S1 #1 O5 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350 O3 N2 #10 S1 #1 C1 6 43 18 1 0 -50.599 0.021 0.000 0.000 0.350 O4 S1 #1 N2 #10 N1 32 18 43 43 0 -175.586 0.005 0.000 0.000 0.350 O4 S1 #1 C1 #11 H1 32 18 1 5 0 -173.402 0.019 0.000 0.585 0.388 O4 S1 #1 C1 #11 H2 32 18 1 5 0 -50.666 0.373 0.000 0.585 0.388 O4 S1 #1 C1 #11 H3 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388 O5 S1 #1 N2 #10 N1 32 18 43 43 0 -41.291 0.077 0.000 0.000 0.350 O5 S1 #1 C1 #11 H1 32 18 1 5 0 55.707 0.404 0.000 0.585 0.388 O5 S1 #1 C1 #11 H2 32 18 1 5 0 178.443 0.001 0.000 0.585 0.388 O5 S1 #1 C1 #11 H3 32 18 1 5 0 -62.837 0.465 0.000 0.585 0.388 O6 S2 #2 N1 #9 N2 32 18 43 43 0 -41.292 0.077 0.000 0.000 0.350 O6 S2 #2 C2 #12 H4 32 18 1 5 0 55.700 0.404 0.000 0.585 0.388 O6 S2 #2 C2 #12 H5 32 18 1 5 0 -62.838 0.465 0.000 0.585 0.388 O6 S2 #2 C2 #12 H6 32 18 1 5 0 178.444 0.001 0.000 0.585 0.388 N1 S2 #2 C2 #12 H4 43 18 1 5 0 -59.997 -0.309 0.000 -0.412 0.121 N1 S2 #2 C2 #12 H5 43 18 1 5 0 -178.535 0.000 0.000 -0.412 0.121 N1 S2 #2 C2 #12 H6 43 18 1 5 0 62.747 -0.325 0.000 -0.412 0.121 N1 O1 #3 C3 #13 H7 43 6 1 5 0 177.082 0.001 0.000 0.000 0.200 N1 O1 #3 C3 #13 H8 43 6 1 5 0 -64.417 0.003 0.000 0.000 0.200 N1 O1 #3 C3 #13 H9 43 6 1 5 0 57.962 0.001 0.000 0.000 0.200 N1 N2 #10 S1 #1 C1 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350 N1 N2 #10 O3 #5 C4 43 43 6 1 0 129.387 0.258 0.000 0.000 0.274 N2 S1 #1 C1 #11 H1 43 18 1 5 0 -59.992 -0.309 0.000 -0.412 0.121 N2 S1 #1 C1 #11 H2 43 18 1 5 0 62.743 -0.325 0.000 -0.412 0.121 N2 S1 #1 C1 #11 H3 43 18 1 5 0 -178.536 0.000 0.000 -0.412 0.121 N2 O3 #5 C4 #14 H10 43 6 1 5 0 177.083 0.001 0.000 0.000 0.200 N2 O3 #5 C4 #14 H11 43 6 1 5 0 -64.414 0.003 0.000 0.000 0.200 N2 O3 #5 C4 #14 H12 43 6 1 5 0 57.963 0.001 0.000 0.000 0.200 N2 N1 #9 S2 #2 C2 43 43 18 1 0 71.514 0.031 0.000 0.000 0.350 N2 N1 #9 O1 #3 C3 43 43 6 1 0 129.388 0.258 0.000 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 4.8205 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.151 9.111 34.573 -25.462 45.219 4.820 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.658 -0.143 0.812 -0.955 119.302 3.997 0.268 O1 #3 S1 #1 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133 O2 #4 O1 #3 2.975 0.228 0.744 -0.516 10.543 3.590 0.076 O3 #5 S2 #2 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133 O3 #5 O1 #3 2.520 2.377 3.796 -1.418 3.762 3.558 0.076 O4 #6 O3 #5 2.975 0.228 0.744 -0.516 10.543 3.590 0.076 O5 #7 S2 #2 3.432 -0.022 0.532 -0.554 -82.618 3.830 0.136 O5 #7 O3 #5 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076 O6 #8 S1 #1 3.432 -0.022 0.532 -0.555 -82.619 3.830 0.136 O6 #8 O1 #3 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076 O6 #8 O5 #7 2.889 0.474 1.134 -0.660 47.744 3.620 0.076 N1 #9 O4 #6 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072 N1 #9 O5 #7 2.917 0.721 1.478 -0.758 12.059 3.767 0.072 N2 #10 O2 #4 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072 N2 #10 O6 #8 2.917 0.721 1.478 -0.758 12.059 3.767 0.072 C1 #11 S2 #2 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135 C1 #11 O1 #3 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068 C1 #11 O3 #5 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068 C1 #11 N1 #9 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070 C2 #12 S1 #1 4.680 -0.076 0.015 -0.091 9.844 3.968 0.135 C2 #12 O1 #3 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068 C2 #12 O3 #5 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068 C2 #12 N2 #10 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070 C3 #13 S1 #1 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135 C3 #13 S2 #2 3.433 0.110 0.801 -0.691 26.685 3.968 0.135 C3 #13 O2 #4 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069 C3 #13 O3 #5 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068 C3 #13 N2 #10 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070 C3 #13 C1 #11 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068 C3 #13 C2 #12 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068 C4 #14 S1 #1 3.433 0.110 0.801 -0.691 26.685 3.968 0.135 C4 #14 S2 #2 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135 C4 #14 O1 #3 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068 C4 #14 O4 #6 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069 C4 #14 N1 #9 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070 C4 #14 C1 #11 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068 C4 #14 C2 #12 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068 H1 #15 O1 #3 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035 H1 #15 O3 #5 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035 H1 #15 O4 #6 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H1 #15 O5 #7 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H1 #15 N1 #9 2.849 0.178 0.431 -0.254 0.000 3.563 0.030 H1 #15 N2 #10 2.912 0.119 0.339 -0.220 0.000 3.563 0.030 H1 #15 C3 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H2 #16 O3 #5 2.517 0.484 0.912 -0.428 0.000 3.325 0.035 H2 #16 O4 #6 2.807 0.090 0.315 -0.225 0.000 3.368 0.034 H2 #16 O5 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H2 #16 N1 #9 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030 H2 #16 N2 #10 2.947 0.093 0.297 -0.204 0.000 3.563 0.030 H2 #16 C4 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H3 #17 O4 #6 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H3 #17 O5 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034 H3 #17 N2 #10 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030 H4 #18 O1 #3 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035 H4 #18 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H4 #18 O3 #5 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035 H4 #18 O6 #8 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H4 #18 N1 #9 2.912 0.119 0.339 -0.220 0.000 3.563 0.030 H4 #18 N2 #10 2.850 0.178 0.431 -0.253 0.000 3.563 0.030 H4 #18 C4 #14 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H5 #19 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H5 #19 O6 #8 2.840 0.067 0.276 -0.209 0.000 3.368 0.034 H5 #19 N1 #9 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030 H6 #20 O1 #3 2.517 0.484 0.912 -0.428 0.000 3.325 0.035 H6 #20 O2 #4 2.807 0.090 0.316 -0.225 0.000 3.368 0.034 H6 #20 O6 #8 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H6 #20 N1 #9 2.947 0.093 0.297 -0.204 0.000 3.563 0.030 H6 #20 N2 #10 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030 H6 #20 C3 #13 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H7 #21 N1 #9 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030 H8 #22 S1 #1 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054 H8 #22 S2 #2 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054 H8 #22 O3 #5 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H8 #22 N1 #9 2.605 0.639 1.090 -0.451 0.000 3.563 0.030 H8 #22 N2 #10 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030 H8 #22 C1 #11 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H8 #22 H1 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #23 S2 #2 3.228 0.005 0.243 -0.238 0.000 3.643 0.054 H9 #23 O2 #4 2.706 0.190 0.475 -0.285 0.000 3.368 0.034 H9 #23 N1 #9 2.566 0.765 1.262 -0.497 0.000 3.563 0.030 H9 #23 N2 #10 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030 H10 #24 N2 #10 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030 H11 #25 S1 #1 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054 H11 #25 S2 #2 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054 H11 #25 O1 #3 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H11 #25 N1 #9 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030 H11 #25 N2 #10 2.605 0.639 1.090 -0.451 0.000 3.563 0.030 H11 #25 C2 #12 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H11 #25 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H12 #26 S1 #1 3.228 0.005 0.243 -0.238 0.000 3.643 0.054 H12 #26 O4 #6 2.706 0.190 0.475 -0.285 0.000 3.368 0.034 H12 #26 N1 #9 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030 H12 #26 N2 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAHBAP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10 N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2 C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1 C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134 N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150 C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300 C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000 C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.42849 Bond Stretching 1.21001 Angle Bending 8.52394 Out-of-Plane Bending -0.06568 Stretch-Bend 0.73660 Bond Torsion Rotatable Bonds 5.20610 Ring Bonds 1.85708 Total Torsion 7.06318 Nonbonded vdW Repulsion 47.28774 vdW Attraction -24.30702 Net vdW 22.98073 Electrostatic 0.97971 RMS gradient = 2.08E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 6 10 0 1.411 1.410 0.001 0.001 5.982 O1 #1 H1 #17 6 21 0 0.980 0.972 0.008 0.039 7.794 O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.038 12.950 O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.093 12.950 N1 #4 C6 #6 10 2 0 1.373 1.362 0.011 0.057 6.329 N1 #4 C2 #10 10 3 0 1.377 1.369 0.008 0.029 5.829 N2 #5 C7 #11 10 3 0 1.390 1.369 0.021 0.177 5.829 N2 #5 C8 #12 10 1 0 1.453 1.436 0.017 0.089 4.664 N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.128 4.664 C6 #6 C5 #7 2 2 0 1.344 1.333 0.011 0.087 9.505 C6 #6 C7 #11 2 3 1 1.491 1.468 0.023 0.164 4.565 C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.111 5.310 C5 #7 H3 #14 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #8 C3 #9 2 2 0 1.342 1.333 0.009 0.051 9.505 C4 #8 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170 C3 #9 C2 #10 2 3 1 1.489 1.468 0.021 0.137 4.565 C3 #9 H5 #16 2 5 0 1.082 1.083 -0.001 0.000 5.170 C8 #12 H81 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 H83 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H91 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 C9 #13 H92 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H93 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.2100 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 10 6 21 0 101.524 99.688 1.836 0.067 0.923 O1 N1 #4 C6 6 10 2 0 117.794 111.609 6.185 1.128 1.405 O1 N1 #4 C2 6 10 3 0 117.131 110.133 6.998 0.980 0.960 C6 N1 #4 C2 2 10 3 0 124.838 120.703 4.135 0.364 1.000 C7 N2 #5 C8 3 10 1 0 118.430 119.600 -1.170 0.025 0.821 C7 N2 #5 C9 3 10 1 0 124.870 119.600 5.270 0.481 0.821 C8 N2 #5 C9 1 10 1 0 115.954 117.909 -1.955 0.095 1.117 N1 C6 #6 C5 10 2 2 0 119.489 120.828 -1.339 0.040 1.003 N1 C6 #6 C7 10 2 3 1 122.675 115.698 6.977 1.055 1.039 C5 C6 #6 C7 2 2 3 1 117.814 111.297 6.517 0.484 0.545 C6 C5 #7 C4 2 2 2 1 119.825 121.550 -1.725 0.049 0.747 C6 C5 #7 H3 2 2 5 0 121.509 121.004 0.505 0.003 0.535 C4 C5 #7 H3 2 2 5 1 118.663 118.442 0.221 0.000 0.463 C5 C4 #8 C3 2 2 2 1 120.922 121.550 -0.628 0.006 0.747 C5 C4 #8 H4 2 2 5 1 118.115 118.442 -0.327 0.001 0.463 C3 C4 #8 H4 2 2 5 0 120.961 121.004 -0.043 0.000 0.535 C4 C3 #9 C2 2 2 3 1 119.643 111.297 8.346 0.784 0.545 C4 C3 #9 H5 2 2 5 0 123.270 121.004 2.266 0.059 0.535 C2 C3 #9 H5 3 2 5 1 117.084 117.291 -0.207 0.000 0.487 O2 C2 #10 N1 7 3 10 0 123.649 127.152 -3.503 0.250 0.907 O2 C2 #10 C3 7 3 2 1 121.126 122.623 -1.497 0.046 0.936 N1 C2 #10 C3 10 3 2 1 115.225 111.721 3.504 0.274 1.042 O3 C7 #11 N2 7 3 10 0 123.233 127.152 -3.919 0.314 0.907 O3 C7 #11 C6 7 3 2 1 118.594 122.623 -4.029 0.343 0.936 N2 C7 #11 C6 10 3 2 1 118.097 111.721 6.376 0.887 1.042 N2 C8 #12 H81 10 1 5 0 108.593 107.646 0.947 0.014 0.740 N2 C8 #12 H82 10 1 5 0 112.349 107.646 4.703 0.347 0.740 N2 C8 #12 H83 10 1 5 0 108.973 107.646 1.327 0.028 0.740 H81 C8 #12 H82 5 1 5 0 108.735 108.836 -0.101 0.000 0.516 H81 C8 #12 H83 5 1 5 0 109.478 108.836 0.642 0.005 0.516 H82 C8 #12 H83 5 1 5 0 108.680 108.836 -0.156 0.000 0.516 N2 C9 #13 H91 10 1 5 0 112.214 107.646 4.568 0.328 0.740 N2 C9 #13 H92 10 1 5 0 108.727 107.646 1.081 0.019 0.740 N2 C9 #13 H93 10 1 5 0 109.019 107.646 1.373 0.030 0.740 H91 C9 #13 H92 5 1 5 0 109.544 108.836 0.708 0.006 0.516 H91 C9 #13 H93 5 1 5 0 108.014 108.836 -0.822 0.008 0.516 H92 C9 #13 H93 5 1 5 0 109.284 108.836 0.448 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5239 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 10 6 21 0 101.524 1.836 0.001 0.002 0.419 H1 O1 #1 N1 21 6 10 0 101.524 1.836 0.008 0.006 0.158 O1 N1 #4 C6 6 10 2 0 117.794 6.185 0.001 0.006 0.300 C6 N1 #4 O1 2 10 6 0 117.794 6.185 0.011 0.053 0.300 O1 N1 #4 C2 6 10 3 0 117.131 6.998 0.001 0.011 0.513 C2 N1 #4 O1 3 10 6 0 117.131 6.998 0.008 0.074 0.497 C6 N1 #4 C2 2 10 3 0 124.838 4.135 0.011 0.035 0.300 C2 N1 #4 C6 3 10 2 0 124.838 4.135 0.008 0.026 0.300 C7 N2 #5 C8 3 10 1 0 118.430 -1.170 0.021 -0.021 0.340 C8 N2 #5 C7 1 10 3 0 118.430 -1.170 0.017 0.001 -0.021 C7 N2 #5 C9 3 10 1 0 124.870 5.270 0.021 0.094 0.340 C9 N2 #5 C7 1 10 3 0 124.870 5.270 0.020 -0.006 -0.021 C8 N2 #5 C9 1 10 1 0 115.954 -1.955 0.017 -0.005 0.063 C9 N2 #5 C8 1 10 1 0 115.954 -1.955 0.020 -0.006 0.063 N1 C6 #6 C5 10 2 2 0 119.489 -1.339 0.011 -0.011 0.300 C5 C6 #6 N1 2 2 10 0 119.489 -1.339 0.011 -0.012 0.300 N1 C6 #6 C7 10 2 3 1 122.675 6.977 0.011 0.059 0.300 C7 C6 #6 N1 3 2 10 1 122.675 6.977 0.023 0.120 0.300 C5 C6 #6 C7 2 2 3 2 117.814 6.517 0.011 0.029 0.155 C7 C6 #6 C5 3 2 2 2 117.814 6.517 0.023 0.042 0.112 C6 C5 #7 C4 2 2 2 1 119.825 -1.725 0.011 -0.011 0.219 C4 C5 #7 C6 2 2 2 1 119.825 -1.725 0.017 -0.019 0.250 C6 C5 #7 H3 2 2 5 0 121.509 0.505 0.011 0.003 0.207 H3 C5 #7 C6 5 2 2 0 121.509 0.505 0.003 0.001 0.157 C4 C5 #7 H3 2 2 5 1 118.663 0.221 0.017 0.003 0.267 H3 C5 #7 C4 5 2 2 1 118.663 0.221 0.003 0.000 0.159 C5 C4 #8 C3 2 2 2 1 120.922 -0.628 0.017 -0.007 0.250 C3 C4 #8 C5 2 2 2 1 120.922 -0.628 0.009 -0.003 0.219 C5 C4 #8 H4 2 2 5 1 118.115 -0.327 0.017 -0.004 0.267 H4 C4 #8 C5 5 2 2 1 118.115 -0.327 0.003 0.000 0.159 C3 C4 #8 H4 2 2 5 0 120.961 -0.043 0.009 0.000 0.207 H4 C4 #8 C3 5 2 2 0 120.961 -0.043 0.003 0.000 0.157 C4 C3 #9 C2 2 2 3 2 119.643 8.346 0.009 0.028 0.155 C2 C3 #9 C4 3 2 2 2 119.643 8.346 0.021 0.049 0.112 C4 C3 #9 H5 2 2 5 0 123.270 2.266 0.009 0.010 0.207 H5 C3 #9 C4 5 2 2 0 123.270 2.266 -0.001 -0.001 0.157 C2 C3 #9 H5 3 2 5 1 117.084 -0.207 0.021 -0.003 0.264 H5 C3 #9 C2 5 2 3 1 117.084 -0.207 -0.001 0.000 0.156 O2 C2 #10 N1 7 3 10 0 123.649 -3.503 0.006 -0.044 0.771 N1 C2 #10 O2 10 3 7 0 123.649 -3.503 0.008 -0.026 0.353 O2 C2 #10 C3 7 3 2 1 121.126 -1.497 0.006 -0.019 0.794 C3 C2 #10 O2 2 3 7 1 121.126 -1.497 0.021 -0.017 0.214 N1 C2 #10 C3 10 3 2 1 115.225 3.504 0.008 0.045 0.600 C3 C2 #10 N1 2 3 10 1 115.225 3.504 0.021 0.055 0.298 O3 C7 #11 N2 7 3 10 0 123.233 -3.919 0.010 -0.077 0.771 N2 C7 #11 O3 10 3 7 0 123.233 -3.919 0.021 -0.073 0.353 O3 C7 #11 C6 7 3 2 1 118.594 -4.029 0.010 -0.081 0.794 C6 C7 #11 O3 2 3 7 1 118.594 -4.029 0.023 -0.050 0.214 N2 C7 #11 C6 10 3 2 1 118.097 6.376 0.021 0.202 0.600 C6 C7 #11 N2 2 3 10 1 118.097 6.376 0.023 0.109 0.298 N2 C8 #12 H81 10 1 5 0 108.593 0.947 0.017 0.010 0.261 H81 C8 #12 N2 5 1 10 0 108.593 0.947 0.001 0.000 0.043 N2 C8 #12 H82 10 1 5 0 112.349 4.703 0.017 0.051 0.261 H82 C8 #12 N2 5 1 10 0 112.349 4.703 0.000 0.000 0.043 N2 C8 #12 H83 10 1 5 0 108.973 1.327 0.017 0.014 0.261 H83 C8 #12 N2 5 1 10 0 108.973 1.327 0.001 0.000 0.043 H81 C8 #12 H82 5 1 5 0 108.735 -0.101 0.001 0.000 0.115 H82 C8 #12 H81 5 1 5 0 108.735 -0.101 0.000 0.000 0.115 H81 C8 #12 H83 5 1 5 0 109.478 0.642 0.001 0.000 0.115 H83 C8 #12 H81 5 1 5 0 109.478 0.642 0.001 0.000 0.115 H82 C8 #12 H83 5 1 5 0 108.680 -0.156 0.000 0.000 0.115 H83 C8 #12 H82 5 1 5 0 108.680 -0.156 0.001 0.000 0.115 N2 C9 #13 H91 10 1 5 0 112.214 4.568 0.020 0.060 0.261 H91 C9 #13 N2 5 1 10 0 112.214 4.568 -0.002 -0.001 0.043 N2 C9 #13 H92 10 1 5 0 108.727 1.081 0.020 0.014 0.261 H92 C9 #13 N2 5 1 10 0 108.727 1.081 0.001 0.000 0.043 N2 C9 #13 H93 10 1 5 0 109.019 1.373 0.020 0.018 0.261 H93 C9 #13 N2 5 1 10 0 109.019 1.373 0.001 0.000 0.043 H91 C9 #13 H92 5 1 5 0 109.544 0.708 -0.002 0.000 0.115 H92 C9 #13 H91 5 1 5 0 109.544 0.708 0.001 0.000 0.115 H91 C9 #13 H93 5 1 5 0 108.014 -0.822 -0.002 0.000 0.115 H93 C9 #13 H91 5 1 5 0 108.014 -0.822 0.001 0.000 0.115 H92 C9 #13 H93 5 1 5 0 109.284 0.448 0.001 0.000 0.115 H93 C9 #13 H92 5 1 5 0 109.284 0.448 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7366 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C6 C2 #10 6 10 2 3 -4.731 -0.010 -0.020 O1 N1 C2 C6 #6 6 10 3 2 4.703 -0.010 -0.020 C6 N1 C2 O1 #1 2 10 3 6 -5.100 -0.011 -0.020 C7 N2 C8 C9 #13 3 10 1 1 8.450 -0.031 -0.020 C7 N2 C9 C8 #12 3 10 1 1 -9.062 -0.036 -0.020 C8 N2 C9 C7 #11 1 10 1 3 8.263 -0.030 -0.020 N1 C6 C5 C7 #11 10 2 2 3 1.468 0.001 0.020 N1 C6 C7 C5 #7 10 2 3 2 -1.518 0.001 0.020 C5 C6 C7 N1 #4 2 2 3 10 1.445 0.001 0.020 C6 C5 C4 H3 #14 2 2 2 5 0.567 0.000 0.013 C6 C5 H3 C4 #8 2 2 5 2 -0.577 0.000 0.013 C4 C5 H3 C6 #6 2 2 5 2 0.561 0.000 0.013 C5 C4 C3 H4 #15 2 2 2 5 0.487 0.000 0.013 C5 C4 H4 C3 #9 2 2 5 2 -0.474 0.000 0.013 C3 C4 H4 C5 #7 2 2 5 2 0.487 0.000 0.013 C4 C3 C2 H5 #16 2 2 3 5 0.573 0.000 0.012 C4 C3 H5 C2 #10 2 2 5 3 -0.596 0.000 0.012 C2 C3 H5 C4 #8 3 2 5 2 0.560 0.000 0.012 O2 C2 N1 C3 #9 7 3 10 2 -0.244 0.000 0.116 O2 C2 C3 N1 #4 7 3 2 10 0.238 0.000 0.116 N1 C2 C3 O2 #2 10 3 2 7 -0.225 0.000 0.116 O3 C7 N2 C6 #6 7 3 10 2 -2.862 0.021 0.116 O3 C7 C6 N2 #5 7 3 2 10 2.726 0.019 0.116 N2 C7 C6 O3 #3 10 3 2 7 -2.714 0.019 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0657 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C6 #6 C5 6 10 2 2 0 175.527 0.036 0.000 6.000 0.000 O1 N1 #4 C6 #6 C7 6 10 2 3 2 -2.728 0.014 0.000 6.000 0.000 O1 N1 #4 C2 #10 O2 6 10 3 7 0 2.774 0.677 1.107 8.631 -0.452 O1 N1 #4 C2 #10 C3 6 10 3 2 2 -176.956 0.017 0.000 6.000 0.000 O2 C2 #10 N1 #4 C6 7 3 10 2 0 177.041 0.016 0.000 6.000 0.000 O2 C2 #10 C3 #9 C4 7 3 2 2 1 -177.747 0.003 0.362 1.978 0.000 O2 C2 #10 C3 #9 H5 7 3 2 5 1 1.609 0.002 0.000 2.046 0.000 O3 C7 #11 N2 #5 C8 7 3 10 1 0 -10.944 -0.224 -0.319 6.294 -0.147 O3 C7 #11 N2 #5 C9 7 3 10 1 0 179.374 0.001 -0.319 6.294 -0.147 O3 C7 #11 C6 #6 N1 7 3 2 10 1 114.920 2.056 0.000 2.500 0.000 O3 C7 #11 C6 #6 C5 7 3 2 2 1 -63.363 1.843 0.362 1.978 0.000 N1 C6 #6 C5 #7 C4 10 2 2 2 0 0.895 0.003 0.000 12.000 0.000 N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.440 0.009 0.000 12.000 0.000 N1 C6 #6 C7 #11 N2 10 2 3 10 1 -68.171 2.154 0.000 2.500 0.000 N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.990 0.476 0.095 1.583 0.380 N1 C2 #10 C3 #9 H5 10 3 2 5 1 -178.654 0.001 0.000 1.395 0.227 N2 C7 #11 C6 #6 C5 10 3 2 2 1 113.546 1.728 0.095 1.583 0.380 C6 N1 #4 O1 #1 H1 2 10 6 21 0 -169.031 -0.051 1.200 0.500 -1.000 C6 N1 #4 C2 #10 C3 2 10 3 2 2 -2.689 0.013 0.000 6.000 0.000 C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.465 0.971 0.094 1.621 0.877 C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.087 0.000 0.317 1.421 -0.870 C6 C7 #11 N2 #5 C8 2 3 10 1 2 172.301 0.108 0.000 6.000 0.000 C6 C7 #11 N2 #5 C9 2 3 10 1 2 2.618 0.013 0.000 6.000 0.000 C5 C6 #6 N1 #4 C2 2 2 10 3 0 1.295 0.003 0.000 6.000 0.000 C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.046 0.000 0.000 12.000 0.000 C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.360 0.001 0.000 12.000 0.000 C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.236 0.002 0.000 12.000 0.000 C3 C4 #8 C5 #7 H3 2 2 2 5 1 177.888 -0.001 0.317 1.421 -0.870 C2 N1 #4 O1 #1 H1 3 10 6 21 0 5.651 -0.610 0.529 0.000 -1.163 C2 N1 #4 C6 #6 C7 3 10 2 3 2 -176.961 0.017 0.000 6.000 0.000 C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.387 0.001 0.000 12.000 0.000 C7 N2 #5 C8 #12 H81 3 10 1 5 0 -108.195 0.527 -2.099 1.363 0.021 C7 N2 #5 C8 #12 H82 3 10 1 5 0 12.117 -1.997 -2.099 1.363 0.021 C7 N2 #5 C8 #12 H83 3 10 1 5 0 132.617 0.418 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H91 3 10 1 5 0 -23.865 -1.772 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H92 3 10 1 5 0 97.467 0.441 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H93 3 10 1 5 0 -143.475 0.291 -2.099 1.363 0.021 C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.099 0.000 0.000 12.000 0.000 C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.224 0.097 0.000 0.000 0.779 C8 N2 #5 C9 #13 H92 1 10 1 5 0 -72.445 0.080 0.000 0.000 0.779 C8 N2 #5 C9 #13 H93 1 10 1 5 0 46.614 0.092 0.000 0.000 0.779 C9 N2 #5 C8 #12 H81 1 10 1 5 0 62.399 0.003 0.000 0.000 0.779 C9 N2 #5 C8 #12 H82 1 10 1 5 0 -177.289 0.004 0.000 0.000 0.779 C9 N2 #5 C8 #12 H83 1 10 1 5 0 -56.789 0.005 0.000 0.000 0.779 H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.559 -0.405 -0.406 1.767 0.000 H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.072 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.0632 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.167 22.981 47.288 -24.307 0.980 5.206 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.712 0.838 1.673 -0.834 22.381 3.526 0.076 O3 #3 O1 #1 3.665 -0.072 0.046 -0.118 22.186 3.526 0.076 N1 #4 O3 #3 3.395 -0.035 0.218 -0.253 5.502 3.717 0.070 N2 #5 O1 #1 3.155 0.139 0.571 -0.431 29.788 3.742 0.071 N2 #5 N1 #4 3.181 0.286 0.819 -0.533 6.793 3.890 0.072 C6 #6 O2 #2 3.564 -0.027 0.198 -0.225 -4.848 3.916 0.061 C5 #7 O1 #1 3.619 -0.037 0.180 -0.217 4.435 3.936 0.063 C5 #7 O2 #2 4.050 -0.058 0.039 -0.098 6.924 3.916 0.061 C5 #7 O3 #3 2.960 0.853 1.598 -0.745 7.074 3.916 0.061 C5 #7 N2 #5 3.431 0.121 0.524 -0.403 7.086 4.055 0.068 C4 #8 O1 #1 4.150 -0.057 0.032 -0.089 5.164 3.936 0.063 C4 #8 O2 #2 3.562 -0.027 0.199 -0.226 5.896 3.916 0.061 C4 #8 O3 #3 4.328 -0.047 0.017 -0.063 6.485 3.916 0.061 C4 #8 N1 #4 2.741 3.453 5.150 -1.696 1.787 4.055 0.068 C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.904 3.936 0.063 C3 #9 C6 #6 2.806 3.813 5.620 -1.807 -1.459 4.193 0.068 C2 #10 N2 #5 4.491 -0.046 0.013 -0.059 -29.722 3.938 0.070 C2 #10 C5 #7 2.822 2.791 4.270 -1.478 -8.007 4.095 0.067 C7 #11 O1 #1 2.837 1.108 1.997 -0.889 -23.129 3.799 0.067 C7 #11 C4 #8 3.774 -0.042 0.186 -0.228 -6.014 4.095 0.067 C7 #11 C3 #9 4.295 -0.062 0.036 -0.098 -6.379 4.095 0.067 C7 #11 C2 #10 3.805 -0.062 0.121 -0.183 24.483 3.984 0.068 C8 #12 O1 #1 4.200 -0.050 0.017 -0.067 -10.213 3.771 0.068 C8 #12 O3 #3 2.776 1.211 2.137 -0.926 -15.073 3.747 0.067 C8 #12 N1 #4 4.496 -0.045 0.011 -0.056 -2.927 3.914 0.070 C8 #12 C6 #6 3.800 -0.050 0.160 -0.210 2.396 4.075 0.067 C9 #13 O1 #1 3.156 0.162 0.594 -0.432 -13.538 3.771 0.068 C9 #13 O3 #3 3.653 -0.065 0.092 -0.157 -11.504 3.747 0.067 C9 #13 N1 #4 3.221 0.244 0.740 -0.496 -4.068 3.914 0.070 C9 #13 C6 #6 2.928 1.760 2.888 -1.128 3.098 4.075 0.067 C9 #13 C5 #7 3.841 -0.055 0.140 -0.196 -3.841 4.075 0.067 C9 #13 C2 #10 4.323 -0.055 0.022 -0.076 14.029 3.961 0.068 H3 #14 O3 #3 2.874 0.014 0.185 -0.171 -9.710 3.280 0.036 H3 #14 N1 #4 3.346 -0.024 0.066 -0.090 -1.468 3.563 0.030 H3 #14 N2 #5 3.607 -0.029 0.025 -0.055 -8.992 3.563 0.030 H3 #14 C3 #9 3.390 -0.003 0.099 -0.102 -1.473 3.793 0.025 H3 #14 C2 #10 3.908 -0.023 0.011 -0.034 7.747 3.633 0.027 H3 #14 C7 #11 2.637 0.643 1.079 -0.436 8.558 3.633 0.027 H4 #15 N1 #4 3.826 -0.025 0.012 -0.037 -1.716 3.563 0.030 H4 #15 C6 #6 3.379 -0.001 0.103 -0.104 1.344 3.793 0.025 H4 #15 C2 #10 3.450 -0.024 0.053 -0.077 6.570 3.633 0.027 H4 #15 H3 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.981 3.280 0.036 H5 #16 N1 #4 3.388 -0.026 0.056 -0.083 -1.451 3.563 0.030 H5 #16 C6 #6 3.887 -0.024 0.018 -0.042 1.561 3.793 0.025 H5 #16 C5 #7 3.433 -0.009 0.085 -0.094 -1.609 3.793 0.025 H5 #16 H4 #15 2.494 0.047 0.181 -0.134 2.203 2.970 0.022 H1 #17 O2 #2 2.121 0.013 0.109 -0.095 -34.873 2.443 0.019 H1 #17 C6 #6 3.121 -0.017 0.093 -0.110 3.877 3.403 0.031 H1 #17 C2 #10 2.253 1.497 2.263 -0.765 26.624 3.299 0.033 H81 #18 O3 #3 3.444 -0.033 0.019 -0.053 0.000 3.280 0.036 H81 #18 C7 #11 3.071 0.051 0.215 -0.164 0.000 3.633 0.027 H81 #18 C9 #13 2.735 0.367 0.700 -0.333 0.000 3.599 0.028 H82 #19 O3 #3 2.359 0.947 1.557 -0.610 0.000 3.280 0.036 H82 #19 C6 #6 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H82 #19 C7 #11 2.550 0.945 1.485 -0.540 0.000 3.633 0.027 H82 #19 C9 #13 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H83 #20 O3 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036 H83 #20 C7 #11 3.221 0.002 0.122 -0.120 0.000 3.633 0.027 H83 #20 C9 #13 2.698 0.439 0.802 -0.362 0.000 3.599 0.028 H91 #21 O1 #1 3.076 -0.024 0.094 -0.117 0.000 3.325 0.035 H91 #21 N1 #4 2.750 0.312 0.631 -0.319 0.000 3.563 0.030 H91 #21 C6 #6 2.540 1.371 2.023 -0.652 0.000 3.793 0.025 H91 #21 C5 #7 3.241 0.032 0.169 -0.137 0.000 3.793 0.025 H91 #21 C4 #8 4.001 -0.022 0.012 -0.035 0.000 3.793 0.025 H91 #21 C2 #10 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027 H91 #21 C7 #11 2.703 0.475 0.847 -0.372 0.000 3.633 0.027 H91 #21 C8 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028 H92 #22 O1 #1 2.799 0.072 0.288 -0.216 0.000 3.325 0.035 H92 #22 N1 #4 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030 H92 #22 C6 #6 3.415 -0.006 0.091 -0.097 0.000 3.793 0.025 H92 #22 C7 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027 H92 #22 C8 #12 2.816 0.240 0.515 -0.276 0.000 3.599 0.028 H92 #22 H81 #18 2.644 0.000 0.092 -0.092 0.000 2.970 0.022 H93 #23 C6 #6 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025 H93 #23 C7 #11 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027 H93 #23 C8 #12 2.629 0.608 1.036 -0.428 0.000 3.599 0.028 H93 #23 H81 #18 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H93 #23 H83 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAHNAB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5 H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5 H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5 H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1 H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5 H32A #25 5 H33A #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC H32A #25 HC H33A #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000 H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000 H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.89669 Bond Stretching 2.38111 Angle Bending 2.86458 Out-of-Plane Bending 0.00000 Stretch-Bend -3.07647 Bond Torsion Rotatable Bonds -1.75931 Ring Bonds 0.00000 Total Torsion -1.75931 Nonbonded vdW Repulsion 13.53066 vdW Attraction -12.78901 Net vdW 0.74165 Electrostatic 0.74514 RMS gradient = 1.06E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 CL1 #2 19 12 0 2.058 2.050 0.008 0.012 2.838 SI1 #1 C1 #3 19 1 0 1.859 1.830 0.029 0.169 2.866 SI1 #1 C2 #4 19 1 0 1.893 1.830 0.063 0.729 2.866 SI1 #1 C3 #5 19 1 0 1.857 1.830 0.027 0.146 2.866 C1 #3 H11 #6 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H12 #7 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H13 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #4 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #4 H22 #10 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #4 C2A #14 1 1 0 1.537 1.508 0.029 0.240 4.258 C3 #5 H31 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H32 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H33 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C2A #14 SI1A #15 1 19 0 1.893 1.830 0.063 0.729 2.866 C2A #14 H21A #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C2A #14 H22A #17 1 5 0 1.097 1.093 0.004 0.005 4.766 SI1A #15 CL1A #18 19 12 0 2.058 2.050 0.008 0.012 2.838 SI1A #15 C1A #19 19 1 0 1.860 1.830 0.030 0.169 2.866 SI1A #15 C3A #20 19 1 0 1.857 1.830 0.027 0.146 2.866 C1A #19 H11A #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C1A #19 H12A #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C1A #19 H13A #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H31A #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H32A #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H33A #26 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3811 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 SI1 #1 C1 12 19 1 0 108.018 108.947 -0.929 0.014 0.729 CL1 SI1 #1 C2 12 19 1 0 107.721 108.947 -1.226 0.024 0.729 CL1 SI1 #1 C3 12 19 1 0 108.333 108.947 -0.614 0.006 0.729 C1 SI1 #1 C2 1 19 1 0 110.248 113.339 -3.091 0.132 0.616 C1 SI1 #1 C3 1 19 1 0 111.259 113.339 -2.080 0.059 0.616 C2 SI1 #1 C3 1 19 1 0 111.124 113.339 -2.215 0.067 0.616 SI1 C1 #3 H11 19 1 5 0 111.095 113.195 -2.100 0.044 0.450 SI1 C1 #3 H12 19 1 5 0 111.092 113.195 -2.103 0.044 0.450 SI1 C1 #3 H13 19 1 5 0 110.852 113.195 -2.343 0.055 0.450 H11 C1 #3 H12 5 1 5 0 107.953 108.836 -0.883 0.009 0.516 H11 C1 #3 H13 5 1 5 0 107.860 108.836 -0.976 0.011 0.516 H12 C1 #3 H13 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 SI1 C2 #4 H21 19 1 5 0 107.178 113.195 -6.017 0.372 0.450 SI1 C2 #4 H22 19 1 5 0 107.525 113.195 -5.670 0.330 0.450 SI1 C2 #4 C2A 19 1 1 0 115.681 115.436 0.245 0.001 0.755 H21 C2 #4 H22 5 1 5 0 106.450 108.836 -2.386 0.065 0.516 H21 C2 #4 C2A 5 1 1 0 109.777 110.549 -0.772 0.008 0.636 H22 C2 #4 C2A 5 1 1 0 109.802 110.549 -0.747 0.008 0.636 SI1 C3 #5 H31 19 1 5 0 111.292 113.195 -1.903 0.036 0.450 SI1 C3 #5 H32 19 1 5 0 110.880 113.195 -2.315 0.054 0.450 SI1 C3 #5 H33 19 1 5 0 111.061 113.195 -2.134 0.046 0.450 H31 C3 #5 H32 5 1 5 0 107.826 108.836 -1.010 0.012 0.516 H31 C3 #5 H33 5 1 5 0 107.816 108.836 -1.020 0.012 0.516 H32 C3 #5 H33 5 1 5 0 107.812 108.836 -1.024 0.012 0.516 C2 C2A #14 SI1A 1 1 19 0 115.681 115.436 0.245 0.001 0.755 C2 C2A #14 H21A 1 1 5 0 109.777 110.549 -0.772 0.008 0.636 C2 C2A #14 H22A 1 1 5 0 109.804 110.549 -0.745 0.008 0.636 SI1A C2A #14 H21A 19 1 5 0 107.178 113.195 -6.017 0.372 0.450 SI1A C2A #14 H22A 19 1 5 0 107.522 113.195 -5.673 0.330 0.450 H21A C2A #14 H22A 5 1 5 0 106.452 108.836 -2.384 0.065 0.516 C2A SI1A #15 CL1A 1 19 12 0 107.723 108.947 -1.224 0.024 0.729 C2A SI1A #15 C1A 1 19 1 0 110.248 113.339 -3.091 0.132 0.616 C2A SI1A #15 C3A 1 19 1 0 111.124 113.339 -2.215 0.067 0.616 CL1A SI1A #15 C1A 12 19 1 0 108.018 108.947 -0.929 0.014 0.729 CL1A SI1A #15 C3A 12 19 1 0 108.330 108.947 -0.617 0.006 0.729 C1A SI1A #15 C3A 1 19 1 0 111.259 113.339 -2.080 0.059 0.616 SI1A C1A #19 H11A 19 1 5 0 111.095 113.195 -2.100 0.044 0.450 SI1A C1A #19 H12A 19 1 5 0 111.091 113.195 -2.104 0.044 0.450 SI1A C1A #19 H13A 19 1 5 0 110.852 113.195 -2.343 0.055 0.450 H11A C1A #19 H12A 5 1 5 0 107.954 108.836 -0.882 0.009 0.516 H11A C1A #19 H13A 5 1 5 0 107.860 108.836 -0.976 0.011 0.516 H12A C1A #19 H13A 5 1 5 0 107.845 108.836 -0.991 0.011 0.516 SI1A C3A #20 H31A 19 1 5 0 111.292 113.195 -1.903 0.036 0.450 SI1A C3A #20 H32A 19 1 5 0 110.880 113.195 -2.315 0.054 0.450 SI1A C3A #20 H33A 19 1 5 0 111.061 113.195 -2.134 0.046 0.450 H31A C3A #20 H32A 5 1 5 0 107.825 108.836 -1.011 0.012 0.516 H31A C3A #20 H33A 5 1 5 0 107.817 108.836 -1.019 0.012 0.516 H32A C3A #20 H33A 5 1 5 0 107.811 108.836 -1.025 0.012 0.516 TOTAL ANGLE STRAIN ENERGY = 2.8646 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 SI1 #1 C1 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250 C1 SI1 #1 CL1 1 19 12 0 108.018 -0.929 0.029 -0.017 0.250 CL1 SI1 #1 C2 12 19 1 0 107.721 -1.226 0.008 -0.006 0.250 C2 SI1 #1 CL1 1 19 12 0 107.721 -1.226 0.063 -0.049 0.250 CL1 SI1 #1 C3 12 19 1 0 108.333 -0.614 0.008 -0.003 0.250 C3 SI1 #1 CL1 1 19 12 0 108.333 -0.614 0.027 -0.011 0.250 C1 SI1 #1 C2 1 19 1 0 110.248 -3.091 0.029 -0.069 0.300 C2 SI1 #1 C1 1 19 1 0 110.248 -3.091 0.063 -0.147 0.300 C1 SI1 #1 C3 1 19 1 0 111.259 -2.080 0.029 -0.046 0.300 C3 SI1 #1 C1 1 19 1 0 111.259 -2.080 0.027 -0.043 0.300 C2 SI1 #1 C3 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300 C3 SI1 #1 C2 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300 SI1 C1 #3 H11 19 1 5 0 111.095 -2.100 0.029 -0.054 0.350 H11 C1 #3 SI1 5 1 19 0 111.095 -2.100 0.001 0.000 0.050 SI1 C1 #3 H12 19 1 5 0 111.092 -2.103 0.029 -0.055 0.350 H12 C1 #3 SI1 5 1 19 0 111.092 -2.103 0.001 0.000 0.050 SI1 C1 #3 H13 19 1 5 0 110.852 -2.343 0.029 -0.061 0.350 H13 C1 #3 SI1 5 1 19 0 110.852 -2.343 0.001 0.000 0.050 H11 C1 #3 H12 5 1 5 0 107.953 -0.883 0.001 0.000 0.115 H12 C1 #3 H11 5 1 5 0 107.953 -0.883 0.001 0.000 0.115 H11 C1 #3 H13 5 1 5 0 107.860 -0.976 0.001 0.000 0.115 H13 C1 #3 H11 5 1 5 0 107.860 -0.976 0.001 0.000 0.115 H12 C1 #3 H13 5 1 5 0 107.846 -0.990 0.001 0.000 0.115 H13 C1 #3 H12 5 1 5 0 107.846 -0.990 0.001 0.000 0.115 SI1 C2 #4 H21 19 1 5 0 107.178 -6.017 0.063 -0.335 0.350 H21 C2 #4 SI1 5 1 19 0 107.178 -6.017 0.004 -0.003 0.050 SI1 C2 #4 H22 19 1 5 0 107.525 -5.670 0.063 -0.316 0.350 H22 C2 #4 SI1 5 1 19 0 107.525 -5.670 0.004 -0.003 0.050 SI1 C2 #4 C2A 19 1 1 0 115.681 0.245 0.063 0.020 0.500 C2A C2 #4 SI1 1 1 19 0 115.681 0.245 0.029 0.005 0.300 H21 C2 #4 H22 5 1 5 0 106.450 -2.386 0.004 -0.003 0.115 H22 C2 #4 H21 5 1 5 0 106.450 -2.386 0.004 -0.003 0.115 H21 C2 #4 C2A 5 1 1 0 109.777 -0.772 0.004 -0.001 0.070 C2A C2 #4 H21 1 1 5 0 109.777 -0.772 0.029 -0.013 0.227 H22 C2 #4 C2A 5 1 1 0 109.802 -0.747 0.004 -0.001 0.070 C2A C2 #4 H22 1 1 5 0 109.802 -0.747 0.029 -0.012 0.227 SI1 C3 #5 H31 19 1 5 0 111.292 -1.903 0.027 -0.046 0.350 H31 C3 #5 SI1 5 1 19 0 111.292 -1.903 0.001 0.000 0.050 SI1 C3 #5 H32 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350 H32 C3 #5 SI1 5 1 19 0 110.880 -2.315 0.001 0.000 0.050 SI1 C3 #5 H33 19 1 5 0 111.061 -2.134 0.027 -0.051 0.350 H33 C3 #5 SI1 5 1 19 0 111.061 -2.134 0.001 0.000 0.050 H31 C3 #5 H32 5 1 5 0 107.826 -1.010 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 107.826 -1.010 0.001 0.000 0.115 H31 C3 #5 H33 5 1 5 0 107.816 -1.020 0.001 0.000 0.115 H33 C3 #5 H31 5 1 5 0 107.816 -1.020 0.001 0.000 0.115 H32 C3 #5 H33 5 1 5 0 107.812 -1.024 0.001 0.000 0.115 H33 C3 #5 H32 5 1 5 0 107.812 -1.024 0.001 0.000 0.115 C2 C2A #14 SI1A 1 1 19 0 115.681 0.245 0.029 0.005 0.300 SI1A C2A #14 C2 19 1 1 0 115.681 0.245 0.063 0.020 0.500 C2 C2A #14 H21A 1 1 5 0 109.777 -0.772 0.029 -0.013 0.227 H21A C2A #14 C2 5 1 1 0 109.777 -0.772 0.004 -0.001 0.070 C2 C2A #14 H22A 1 1 5 0 109.804 -0.745 0.029 -0.012 0.227 H22A C2A #14 C2 5 1 1 0 109.804 -0.745 0.004 -0.001 0.070 SI1A C2A #14 H21A 19 1 5 0 107.178 -6.017 0.063 -0.335 0.350 H21A C2A #14 SI1A 5 1 19 0 107.178 -6.017 0.004 -0.003 0.050 SI1A C2A #14 H22A 19 1 5 0 107.522 -5.673 0.063 -0.316 0.350 H22A C2A #14 SI1A 5 1 19 0 107.522 -5.673 0.004 -0.003 0.050 H21A C2A #14 H22A 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115 H22A C2A #14 H21A 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115 C2A SI1A #15 CL1A 1 19 12 0 107.723 -1.224 0.063 -0.049 0.250 CL1A SI1A #15 C2A 12 19 1 0 107.723 -1.224 0.008 -0.006 0.250 C2A SI1A #15 C1A 1 19 1 0 110.248 -3.091 0.063 -0.147 0.300 C1A SI1A #15 C2A 1 19 1 0 110.248 -3.091 0.030 -0.069 0.300 C2A SI1A #15 C3A 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300 C3A SI1A #15 C2A 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300 CL1A SI1A #15 C1A 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250 C1A SI1A #15 CL1A 1 19 12 0 108.018 -0.929 0.030 -0.017 0.250 CL1A SI1A #15 C3A 12 19 1 0 108.330 -0.617 0.008 -0.003 0.250 C3A SI1A #15 CL1A 1 19 12 0 108.330 -0.617 0.027 -0.011 0.250 C1A SI1A #15 C3A 1 19 1 0 111.259 -2.080 0.030 -0.046 0.300 C3A SI1A #15 C1A 1 19 1 0 111.259 -2.080 0.027 -0.043 0.300 SI1A C1A #19 H11A 19 1 5 0 111.095 -2.100 0.030 -0.054 0.350 H11A C1A #19 SI1A 5 1 19 0 111.095 -2.100 0.001 0.000 0.050 SI1A C1A #19 H12A 19 1 5 0 111.091 -2.104 0.030 -0.055 0.350 H12A C1A #19 SI1A 5 1 19 0 111.091 -2.104 0.001 0.000 0.050 SI1A C1A #19 H13A 19 1 5 0 110.852 -2.343 0.030 -0.061 0.350 H13A C1A #19 SI1A 5 1 19 0 110.852 -2.343 0.001 0.000 0.050 H11A C1A #19 H12A 5 1 5 0 107.954 -0.882 0.001 0.000 0.115 H12A C1A #19 H11A 5 1 5 0 107.954 -0.882 0.001 0.000 0.115 H11A C1A #19 H13A 5 1 5 0 107.860 -0.976 0.001 0.000 0.115 H13A C1A #19 H11A 5 1 5 0 107.860 -0.976 0.001 0.000 0.115 H12A C1A #19 H13A 5 1 5 0 107.845 -0.991 0.001 0.000 0.115 H13A C1A #19 H12A 5 1 5 0 107.845 -0.991 0.001 0.000 0.115 SI1A C3A #20 H31A 19 1 5 0 111.292 -1.903 0.027 -0.046 0.350 H31A C3A #20 SI1A 5 1 19 0 111.292 -1.903 0.001 0.000 0.050 SI1A C3A #20 H32A 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350 H32A C3A #20 SI1A 5 1 19 0 110.880 -2.315 0.001 0.000 0.050 SI1A C3A #20 H33A 19 1 5 0 111.061 -2.134 0.027 -0.051 0.350 H33A C3A #20 SI1A 5 1 19 0 111.061 -2.134 0.001 0.000 0.050 H31A C3A #20 H32A 5 1 5 0 107.825 -1.011 0.001 0.000 0.115 H32A C3A #20 H31A 5 1 5 0 107.825 -1.011 0.001 0.000 0.115 H31A C3A #20 H33A 5 1 5 0 107.817 -1.019 0.001 0.000 0.115 H33A C3A #20 H31A 5 1 5 0 107.817 -1.019 0.001 0.000 0.115 H32A C3A #20 H33A 5 1 5 0 107.811 -1.025 0.001 0.000 0.115 H33A C3A #20 H32A 5 1 5 0 107.811 -1.025 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -3.0765 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C2 #4 C2A #14 SI1A 19 1 1 19 0 -180.000 0.000 0.000 0.000 0.300 SI1 C2 #4 C2A #14 H21A 19 1 1 5 0 58.589 0.000 0.000 0.000 0.300 SI1 C2 #4 C2A #14 H22A 19 1 1 5 0 -58.114 0.001 0.000 0.000 0.300 CL1 SI1 #1 C1 #3 H11 12 19 1 5 0 60.500 0.000 0.000 0.000 0.152 CL1 SI1 #1 C1 #3 H12 12 19 1 5 0 -59.692 0.000 0.000 0.000 0.152 CL1 SI1 #1 C1 #3 H13 12 19 1 5 0 -179.586 0.000 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 H21 12 19 1 5 0 175.221 0.002 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 H22 12 19 1 5 0 61.114 0.000 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 C2A 12 19 1 1 0 -61.983 0.000 0.000 0.000 0.150 CL1 SI1 #1 C3 #5 H31 12 19 1 5 0 58.001 0.000 0.000 0.000 0.152 CL1 SI1 #1 C3 #5 H32 12 19 1 5 0 178.021 0.000 0.000 0.000 0.152 CL1 SI1 #1 C3 #5 H33 12 19 1 5 0 -62.129 0.000 0.000 0.000 0.152 C1 SI1 #1 C2 #4 H21 1 19 1 5 0 57.576 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -56.531 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #4 C2A 1 19 1 1 0 -179.628 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H31 1 19 1 5 0 176.593 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.387 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H33 1 19 1 5 0 56.463 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H11 1 19 1 5 0 177.961 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H12 1 19 1 5 0 57.770 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -62.124 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -60.148 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H32 1 19 1 5 0 59.872 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H33 1 19 1 5 0 179.721 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 CL1A 1 1 19 12 0 61.982 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 C1A 1 1 19 1 0 179.628 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 C3A 1 1 19 1 0 -56.535 0.001 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -58.281 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -178.472 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H13 1 19 1 5 0 61.634 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H21 1 19 1 5 0 -66.260 0.004 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H22 1 19 1 5 0 179.632 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 C2A 1 19 1 1 0 56.535 0.001 0.000 0.000 0.150 H21 C2 #4 C2A #14 SI1A 5 1 1 19 0 -58.589 0.000 0.000 0.000 0.300 H21 C2 #4 C2A #14 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314 H21 C2 #4 C2A #14 H22A 5 1 1 5 0 63.297 -0.898 0.284 -1.386 0.314 H22 C2 #4 C2A #14 SI1A 5 1 1 19 0 58.111 0.001 0.000 0.000 0.300 H22 C2 #4 C2A #14 H21A 5 1 1 5 0 -63.300 -0.898 0.284 -1.386 0.314 H22 C2 #4 C2A #14 H22A 5 1 1 5 0 179.997 0.000 0.284 -1.386 0.314 C2A SI1A #15 C1A #19 H11A 1 19 1 5 0 -177.961 0.000 0.000 0.000 0.150 C2A SI1A #15 C1A #19 H12A 1 19 1 5 0 -57.769 0.001 0.000 0.000 0.150 C2A SI1A #15 C1A #19 H13A 1 19 1 5 0 62.124 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H31A 1 19 1 5 0 60.149 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H32A 1 19 1 5 0 -59.872 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H33A 1 19 1 5 0 -179.721 0.000 0.000 0.000 0.150 H21A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -175.223 0.002 0.000 0.000 0.152 H21A C2A #14 SI1A #15 C1A 5 1 19 1 0 -57.576 0.001 0.000 0.000 0.150 H21A C2A #14 SI1A #15 C3A 5 1 19 1 0 66.260 0.004 0.000 0.000 0.150 H22A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -61.115 0.000 0.000 0.000 0.152 H22A C2A #14 SI1A #15 C1A 5 1 19 1 0 56.532 0.001 0.000 0.000 0.150 H22A C2A #14 SI1A #15 C3A 5 1 19 1 0 -179.632 0.000 0.000 0.000 0.150 CL1A SI1A #15 C1A #19 H11A 12 19 1 5 0 -60.497 0.000 0.000 0.000 0.152 CL1A SI1A #15 C1A #19 H12A 12 19 1 5 0 59.695 0.000 0.000 0.000 0.152 CL1A SI1A #15 C1A #19 H13A 12 19 1 5 0 179.589 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H31A 12 19 1 5 0 -58.002 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H32A 12 19 1 5 0 -178.022 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H33A 12 19 1 5 0 62.129 0.000 0.000 0.000 0.152 C1A SI1A #15 C3A #20 H31A 1 19 1 5 0 -176.593 0.001 0.000 0.000 0.150 C1A SI1A #15 C3A #20 H32A 1 19 1 5 0 63.387 0.001 0.000 0.000 0.150 C1A SI1A #15 C3A #20 H33A 1 19 1 5 0 -56.462 0.001 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H11A 1 19 1 5 0 58.281 0.000 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H12A 1 19 1 5 0 178.473 0.000 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H13A 1 19 1 5 0 -61.634 0.000 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = -1.7593 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.273 0.742 13.531 -12.789 0.745 -1.759 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H11 #6 CL1 #2 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053 H11 #6 C3 #5 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028 H12 #7 CL1 #2 3.347 -0.015 0.191 -0.206 0.000 3.713 0.053 H12 #7 C2 #4 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028 H13 #8 CL1 #2 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053 H13 #8 C2 #4 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028 H13 #8 C3 #5 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028 H21 #9 CL1 #2 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053 H21 #9 C1 #3 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 H21 #9 C3 #5 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028 H21 #9 H13 #8 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H22 #10 CL1 #2 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053 H22 #10 C1 #3 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H22 #10 H12 #7 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H31 #11 CL1 #2 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053 H31 #11 C2 #4 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H32 #12 CL1 #2 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053 H32 #12 C1 #3 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H32 #12 C2 #4 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H33 #13 CL1 #2 3.375 -0.023 0.173 -0.196 0.000 3.713 0.053 H33 #13 C1 #3 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H33 #13 H11 #6 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 C2A #14 CL1 #2 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136 C2A #14 C1 #3 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068 C2A #14 C3 #5 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068 C2A #14 H31 #11 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 C2A #14 H32 #12 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 SI1A #15 SI1 #1 4.663 -0.238 0.398 -0.636 19.767 4.835 0.251 SI1A #15 CL1 #2 5.386 -0.124 0.024 -0.148 -13.828 4.534 0.229 SI1A #15 C3 #5 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107 SI1A #15 H21 #9 3.096 0.837 1.386 -0.549 0.000 4.290 0.033 SI1A #15 H22 #10 3.092 0.848 1.402 -0.554 0.000 4.290 0.033 H21A #16 SI1 #1 3.096 0.837 1.386 -0.549 0.000 4.290 0.033 H21A #16 CL1 #2 3.158 0.080 0.381 -0.301 0.000 3.713 0.053 H21A #16 C3 #5 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028 H21A #16 H21 #9 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H21A #16 H22 #10 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H22A #17 SI1 #1 3.092 0.848 1.402 -0.554 0.000 4.290 0.033 H22A #17 CL1 #2 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053 H22A #17 C3 #5 3.119 0.021 0.164 -0.143 0.000 3.599 0.028 H22A #17 H21 #9 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H22A #17 H22 #10 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H22A #17 H31 #11 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 CL1A #18 SI1 #1 5.386 -0.124 0.024 -0.147 -13.828 4.534 0.229 CL1A #18 C2 #4 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136 CL1A #18 H21 #9 3.158 0.080 0.381 -0.301 0.000 3.713 0.053 CL1A #18 H22 #10 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053 CL1A #18 H21A #16 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053 CL1A #18 H22A #17 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053 C1A #19 C2 #4 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068 C1A #19 H21A #16 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 C1A #19 H22A #17 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 C3A #20 SI1 #1 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107 C3A #20 C2 #4 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068 C3A #20 H21 #9 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028 C3A #20 H22 #10 3.119 0.021 0.164 -0.143 0.000 3.599 0.028 C3A #20 H21A #16 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H11A #21 CL1A #18 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053 H11A #21 C3A #20 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028 H12A #22 C2A #14 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028 H12A #22 H22A #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H12A #22 CL1A #18 3.348 -0.015 0.191 -0.206 0.000 3.713 0.053 H13A #23 C2A #14 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028 H13A #23 H21A #16 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H13A #23 CL1A #18 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053 H13A #23 C3A #20 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028 H31A #24 C2 #4 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H31A #24 H22 #10 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 H31A #24 C2A #14 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H31A #24 CL1A #18 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053 H32A #25 C2 #4 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 H32A #25 C2A #14 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H32A #25 CL1A #18 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053 H32A #25 C1A #19 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H33A #26 CL1A #18 3.375 -0.022 0.173 -0.196 0.000 3.713 0.053 H33A #26 C1A #19 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H33A #26 H11A #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAJXER RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 SUBRING 4 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10 C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20 C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9 C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1 C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5 H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490 C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225 C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737 C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000 C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000 C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000 C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -80.97047 Bond Stretching 2.48965 Angle Bending 17.70964 Out-of-Plane Bending -0.52239 Stretch-Bend -0.95123 Bond Torsion Rotatable Bonds 0.17832 Ring Bonds 4.79708 Total Torsion 4.97541 Nonbonded vdW Repulsion 55.95456 vdW Attraction -37.55067 Net vdW 18.40389 Electrostatic -123.07545 RMS gradient = 1.73E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.379 1.369 0.010 0.043 5.829 N1 #1 C6 #8 10 20 0 1.485 1.456 0.029 0.240 4.240 N1 #1 C8 #15 10 1 0 1.461 1.436 0.025 0.199 4.664 C2 #2 O1 #3 3 7 0 1.230 1.222 0.008 0.062 12.950 C2 #2 N3 #4 3 10 0 1.364 1.369 -0.005 0.009 5.829 N3 #4 C4 #5 10 3 0 1.375 1.369 0.006 0.016 5.829 N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.018 6.663 C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.169 12.950 C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.076 3.298 C5 #7 C6 #8 20 20 0 1.550 1.526 0.024 0.141 3.663 C5 #7 C7 #9 20 1 0 1.538 1.504 0.034 0.361 4.650 C5 #7 C41 #13 20 20 0 1.550 1.526 0.024 0.140 3.663 C6 #8 C51 #14 20 20 0 1.553 1.526 0.027 0.184 3.663 C6 #8 H6 #19 20 5 0 1.098 1.093 0.005 0.010 4.852 C7 #9 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #9 H72 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #9 H73 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 N11 #10 C21 #11 40 3 0 1.363 1.370 -0.007 0.023 6.110 N11 #10 C51 #14 40 20 0 1.438 1.427 0.011 0.042 4.784 N11 #10 C10 #17 40 1 0 1.445 1.446 -0.001 0.000 4.922 C21 #11 N31 #12 3 9 0 1.296 1.290 0.006 0.026 10.077 C21 #11 H21 #20 3 5 0 1.102 1.101 0.001 0.000 4.650 N31 #12 C41 #13 9 20 0 1.477 1.447 0.030 0.276 4.401 C41 #13 C51 #14 20 20 0 1.556 1.526 0.030 0.218 3.663 C41 #13 H41 #21 20 5 0 1.095 1.093 0.002 0.001 4.852 C51 #14 H51 #22 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #15 C9 #16 1 1 0 1.527 1.508 0.019 0.104 4.258 C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #16 C10 #17 1 1 0 1.527 1.508 0.019 0.102 4.258 C9 #16 H91 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #16 H92 #29 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #17 H101 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 2.4897 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 20 0 124.128 122.540 1.588 0.051 0.936 C2 N1 #1 C8 3 10 1 0 118.483 119.600 -1.117 0.023 0.821 C6 N1 #1 C8 20 10 1 0 117.056 119.679 -2.623 0.147 0.960 N1 C2 #2 O1 10 3 7 0 123.190 127.152 -3.962 0.321 0.907 N1 C2 #2 N3 10 3 10 0 117.303 114.923 2.380 0.197 1.612 O1 C2 #2 N3 7 3 10 0 119.506 127.152 -7.646 1.224 0.907 C2 N3 #4 C4 3 10 3 0 128.940 120.274 8.666 1.097 0.709 C2 N3 #4 H3 3 10 28 0 114.791 120.277 -5.486 0.394 0.575 C4 N3 #4 H3 3 10 28 0 114.580 120.277 -5.697 0.425 0.575 N3 C4 #5 O2 10 3 7 0 118.738 127.152 -8.414 1.490 0.907 N3 C4 #5 C5 10 3 20 0 116.233 115.213 1.020 0.023 1.019 O2 C4 #5 C5 7 3 20 0 124.993 129.492 -4.499 0.326 0.713 C4 C5 #7 C6 3 20 20 0 115.948 118.273 -2.325 0.102 0.849 C4 C5 #7 C7 3 20 1 0 110.798 114.940 -4.142 0.351 0.906 C4 C5 #7 C41 3 20 20 0 117.094 118.273 -1.179 0.026 0.849 C6 C5 #7 C7 20 20 1 0 110.925 113.313 -2.388 0.064 0.502 C6 C5 #7 C41 20 20 20 4 89.488 90.294 -0.806 0.016 1.149 C7 C5 #7 C41 1 20 20 0 111.000 113.313 -2.313 0.060 0.502 N1 C6 #8 C5 10 20 20 0 115.575 113.170 2.405 0.129 1.032 N1 C6 #8 C51 10 20 20 0 116.159 113.170 2.989 0.198 1.032 N1 C6 #8 H6 10 20 5 0 108.735 112.010 -3.275 0.159 0.663 C5 C6 #8 C51 20 20 20 4 89.893 90.294 -0.401 0.004 1.149 C5 C6 #8 H6 20 20 5 0 113.424 113.940 -0.516 0.003 0.564 C51 C6 #8 H6 20 20 5 0 112.195 113.940 -1.745 0.038 0.564 C5 C7 #9 H71 20 1 5 0 111.834 111.000 0.834 0.011 0.706 C5 C7 #9 H72 20 1 5 0 110.796 111.000 -0.204 0.001 0.706 C5 C7 #9 H73 20 1 5 0 110.667 111.000 -0.333 0.002 0.706 H71 C7 #9 H72 5 1 5 0 107.577 108.836 -1.259 0.018 0.516 H71 C7 #9 H73 5 1 5 0 107.775 108.836 -1.061 0.013 0.516 H72 C7 #9 H73 5 1 5 0 108.037 108.836 -0.799 0.007 0.516 C21 N11 #10 C51 3 40 20 0 106.322 112.139 -5.817 0.872 1.130 C21 N11 #10 C10 3 40 1 0 125.398 118.319 7.079 1.052 1.007 C51 N11 #10 C10 20 40 1 0 122.352 114.970 7.382 1.186 1.047 N11 C21 #11 N31 40 3 9 0 118.604 128.078 -9.474 1.771 0.844 N11 C21 #11 H21 40 3 5 0 116.883 111.684 5.199 0.548 0.959 N31 C21 #11 H21 9 3 5 0 124.487 119.491 4.996 0.329 0.623 C21 N31 #12 C41 3 9 20 0 105.443 109.751 -4.308 0.502 1.198 C5 C41 #13 N31 20 20 9 0 114.762 109.640 5.122 0.612 1.103 C5 C41 #13 C51 20 20 20 4 89.803 90.294 -0.491 0.006 1.149 C5 C41 #13 H41 20 20 5 0 116.852 113.940 2.912 0.103 0.564 N31 C41 #13 C51 9 20 20 0 104.804 109.640 -4.836 0.585 1.103 N31 C41 #13 H41 9 20 5 0 112.509 112.826 -0.317 0.001 0.657 C51 C41 #13 H41 20 20 5 0 115.585 113.940 1.645 0.033 0.564 C6 C51 #14 N11 20 20 40 0 116.257 110.254 6.003 0.830 1.097 C6 C51 #14 C41 20 20 20 4 89.141 90.294 -1.153 0.034 1.149 C6 C51 #14 H51 20 20 5 0 115.745 113.940 1.805 0.040 0.564 N11 C51 #14 C41 40 20 20 0 103.557 110.254 -6.697 1.129 1.097 N11 C51 #14 H51 40 20 5 0 113.586 111.331 2.255 0.075 0.682 C41 C51 #14 H51 20 20 5 0 115.539 113.940 1.599 0.031 0.564 N1 C8 #15 C9 10 1 1 0 112.064 109.960 2.104 0.100 1.050 N1 C8 #15 H81 10 1 5 0 108.705 107.646 1.059 0.018 0.740 N1 C8 #15 H82 10 1 5 0 108.858 107.646 1.212 0.024 0.740 C9 C8 #15 H81 1 1 5 0 110.946 110.549 0.397 0.002 0.636 C9 C8 #15 H82 1 1 5 0 109.194 110.549 -1.355 0.026 0.636 H81 C8 #15 H82 5 1 5 0 106.921 108.836 -1.915 0.042 0.516 C8 C9 #16 C10 1 1 1 0 112.771 109.608 3.163 0.183 0.851 C8 C9 #16 H91 1 1 5 0 110.169 110.549 -0.380 0.002 0.636 C8 C9 #16 H92 1 1 5 0 108.573 110.549 -1.976 0.055 0.636 C10 C9 #16 H91 1 1 5 0 109.996 110.549 -0.553 0.004 0.636 C10 C9 #16 H92 1 1 5 0 108.264 110.549 -2.285 0.074 0.636 H91 C9 #16 H92 5 1 5 0 106.865 108.836 -1.971 0.045 0.516 N11 C10 #17 C9 40 1 1 0 112.541 108.678 3.863 0.360 1.130 N11 C10 #17 H101 40 1 5 0 109.627 109.870 -0.243 0.001 0.719 N11 C10 #17 H102 40 1 5 0 109.091 109.870 -0.779 0.010 0.719 C9 C10 #17 H101 1 1 5 0 109.969 110.549 -0.580 0.005 0.636 C9 C10 #17 H102 1 1 5 0 109.027 110.549 -1.522 0.033 0.636 H101 C10 #17 H102 5 1 5 0 106.392 108.836 -2.444 0.069 0.516 TOTAL ANGLE STRAIN ENERGY = 17.7096 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 20 0 124.128 1.588 0.010 0.012 0.300 C6 N1 #1 C2 20 10 3 0 124.128 1.588 0.029 0.035 0.300 C2 N1 #1 C8 3 10 1 0 118.483 -1.117 0.010 -0.010 0.340 C8 N1 #1 C2 1 10 3 0 118.483 -1.117 0.025 0.001 -0.021 C6 N1 #1 C8 20 10 1 0 117.056 -2.623 0.029 -0.057 0.300 C8 N1 #1 C6 1 10 20 0 117.056 -2.623 0.025 -0.049 0.300 N1 C2 #2 O1 10 3 7 0 123.190 -3.962 0.010 -0.036 0.353 O1 C2 #2 N1 7 3 10 0 123.190 -3.962 0.008 -0.063 0.771 N1 C2 #2 N3 10 3 10 0 117.303 2.380 0.010 0.064 1.050 N3 C2 #2 N1 10 3 10 0 117.303 2.380 -0.005 -0.029 1.050 O1 C2 #2 N3 7 3 10 0 119.506 -7.646 0.008 -0.121 0.771 N3 C2 #2 O1 10 3 7 0 119.506 -7.646 -0.005 0.032 0.353 C2 N3 #4 C4 3 10 3 0 128.940 8.666 -0.005 0.022 -0.219 C4 N3 #4 C2 3 10 3 0 128.940 8.666 0.006 -0.029 -0.219 C2 N3 #4 H3 3 10 28 0 114.791 -5.486 -0.005 0.009 0.137 H3 N3 #4 C2 28 10 3 0 114.791 -5.486 -0.006 0.005 0.066 C4 N3 #4 H3 3 10 28 0 114.580 -5.697 0.006 -0.012 0.137 H3 N3 #4 C4 28 10 3 0 114.580 -5.697 -0.006 0.006 0.066 N3 C4 #5 O2 10 3 7 0 118.738 -8.414 0.006 -0.046 0.353 O2 C4 #5 N3 7 3 10 0 118.738 -8.414 0.014 -0.222 0.771 N3 C4 #5 C5 10 3 20 0 116.233 1.020 0.006 0.005 0.300 C5 C4 #5 N3 20 3 10 0 116.233 1.020 0.018 0.014 0.300 O2 C4 #5 C5 7 3 20 0 124.993 -4.499 0.014 -0.133 0.865 C5 C4 #5 O2 20 3 7 0 124.993 -4.499 0.018 0.037 -0.181 C4 C5 #7 C6 3 20 20 0 115.948 -2.325 0.018 -0.032 0.300 C6 C5 #7 C4 20 20 3 0 115.948 -2.325 0.024 -0.041 0.300 C4 C5 #7 C7 3 20 1 0 110.798 -4.142 0.018 -0.057 0.300 C7 C5 #7 C4 1 20 3 0 110.798 -4.142 0.034 -0.106 0.300 C4 C5 #7 C41 3 20 20 0 117.094 -1.179 0.018 -0.016 0.300 C41 C5 #7 C4 20 20 3 0 117.094 -1.179 0.024 -0.021 0.300 C6 C5 #7 C7 20 20 1 0 110.925 -2.388 0.024 -0.001 0.004 C7 C5 #7 C6 1 20 20 0 110.925 -2.388 0.034 -0.036 0.179 C6 C5 #7 C41 20 20 20 4 89.488 -0.806 0.024 -0.014 0.283 C41 C5 #7 C6 20 20 20 4 89.488 -0.806 0.024 -0.014 0.283 C7 C5 #7 C41 1 20 20 0 111.000 -2.313 0.034 -0.035 0.179 C41 C5 #7 C7 20 20 1 0 111.000 -2.313 0.024 -0.001 0.004 N1 C6 #8 C5 10 20 20 0 115.575 2.405 0.029 0.052 0.300 C5 C6 #8 N1 20 20 10 0 115.575 2.405 0.024 0.043 0.300 N1 C6 #8 C51 10 20 20 0 116.159 2.989 0.029 0.065 0.300 C51 C6 #8 N1 20 20 10 0 116.159 2.989 0.027 0.061 0.300 N1 C6 #8 H6 10 20 5 0 108.735 -3.275 0.029 -0.071 0.300 H6 C6 #8 N1 5 20 10 0 108.735 -3.275 0.005 -0.005 0.100 C5 C6 #8 C51 20 20 20 4 89.893 -0.401 0.024 -0.007 0.283 C51 C6 #8 C5 20 20 20 4 89.893 -0.401 0.027 -0.008 0.283 C5 C6 #8 H6 20 20 5 0 113.424 -0.516 0.024 -0.002 0.079 H6 C6 #8 C5 5 20 20 0 113.424 -0.516 0.005 -0.001 0.101 C51 C6 #8 H6 20 20 5 0 112.195 -1.745 0.027 -0.009 0.079 H6 C6 #8 C51 5 20 20 0 112.195 -1.745 0.005 -0.002 0.101 C5 C7 #9 H71 20 1 5 0 111.834 0.834 0.034 0.023 0.327 H71 C7 #9 C5 5 1 20 0 111.834 0.834 0.003 0.000 0.069 C5 C7 #9 H72 20 1 5 0 110.796 -0.204 0.034 -0.006 0.327 H72 C7 #9 C5 5 1 20 0 110.796 -0.204 0.003 0.000 0.069 C5 C7 #9 H73 20 1 5 0 110.667 -0.333 0.034 -0.009 0.327 H73 C7 #9 C5 5 1 20 0 110.667 -0.333 0.003 0.000 0.069 H71 C7 #9 H72 5 1 5 0 107.577 -1.259 0.003 -0.001 0.115 H72 C7 #9 H71 5 1 5 0 107.577 -1.259 0.003 -0.001 0.115 H71 C7 #9 H73 5 1 5 0 107.775 -1.061 0.003 -0.001 0.115 H73 C7 #9 H71 5 1 5 0 107.775 -1.061 0.003 -0.001 0.115 H72 C7 #9 H73 5 1 5 0 108.037 -0.799 0.003 -0.001 0.115 H73 C7 #9 H72 5 1 5 0 108.037 -0.799 0.003 -0.001 0.115 C21 N11 #10 C51 3 40 20 0 106.322 -5.817 -0.007 0.032 0.300 C51 N11 #10 C21 20 40 3 0 106.322 -5.817 0.011 -0.049 0.300 C21 N11 #10 C10 3 40 1 0 125.398 7.079 -0.007 -0.038 0.300 C10 N11 #10 C21 1 40 3 0 125.398 7.079 -0.001 -0.005 0.300 C51 N11 #10 C10 20 40 1 0 122.352 7.382 0.011 0.062 0.300 C10 N11 #10 C51 1 40 20 0 122.352 7.382 -0.001 -0.005 0.300 N11 C21 #11 N31 40 3 9 0 118.604 -9.474 -0.007 0.045 0.260 N31 C21 #11 N11 9 3 40 0 118.604 -9.474 0.006 -0.097 0.680 N11 C21 #11 H21 40 3 5 0 116.883 5.199 -0.007 -0.064 0.685 H21 C21 #11 N11 5 3 40 0 116.883 5.199 0.001 0.001 0.087 N31 C21 #11 H21 9 3 5 0 124.487 4.996 0.006 0.050 0.669 H21 C21 #11 N31 5 3 9 0 124.487 4.996 0.001 0.000 0.037 C21 N31 #12 C41 3 9 20 0 105.443 -4.308 0.006 -0.019 0.300 C41 N31 #12 C21 20 9 3 0 105.443 -4.308 0.030 -0.099 0.300 C5 C41 #13 N31 20 20 9 0 114.762 5.122 0.024 0.091 0.300 N31 C41 #13 C5 9 20 20 0 114.762 5.122 0.030 0.117 0.300 C5 C41 #13 C51 20 20 20 4 89.803 -0.491 0.024 -0.008 0.283 C51 C41 #13 C5 20 20 20 4 89.803 -0.491 0.030 -0.010 0.283 C5 C41 #13 H41 20 20 5 0 116.852 2.912 0.024 0.014 0.079 H41 C41 #13 C5 5 20 20 0 116.852 2.912 0.002 0.001 0.101 N31 C41 #13 C51 9 20 20 0 104.804 -4.836 0.030 -0.111 0.300 C51 C41 #13 N31 20 20 9 0 104.804 -4.836 0.030 -0.108 0.300 N31 C41 #13 H41 9 20 5 0 112.509 -0.317 0.030 -0.007 0.300 H41 C41 #13 N31 5 20 9 0 112.509 -0.317 0.002 0.000 0.100 C51 C41 #13 H41 20 20 5 0 115.585 1.645 0.030 0.010 0.079 H41 C41 #13 C51 5 20 20 0 115.585 1.645 0.002 0.001 0.101 C6 C51 #14 N11 20 20 40 0 116.257 6.003 0.027 0.123 0.300 N11 C51 #14 C6 40 20 20 0 116.257 6.003 0.011 0.050 0.300 C6 C51 #14 C41 20 20 20 4 89.141 -1.153 0.027 -0.022 0.283 C41 C51 #14 C6 20 20 20 4 89.141 -1.153 0.030 -0.024 0.283 C6 C51 #14 H51 20 20 5 0 115.745 1.805 0.027 0.010 0.079 H51 C51 #14 C6 5 20 20 0 115.745 1.805 0.001 0.000 0.101 N11 C51 #14 C41 40 20 20 0 103.557 -6.697 0.011 -0.056 0.300 C41 C51 #14 N11 20 20 40 0 103.557 -6.697 0.030 -0.150 0.300 N11 C51 #14 H51 40 20 5 0 113.586 2.255 0.011 0.019 0.300 H51 C51 #14 N11 5 20 40 0 113.586 2.255 0.001 0.000 0.100 C41 C51 #14 H51 20 20 5 0 115.539 1.599 0.030 0.009 0.079 H51 C51 #14 C41 5 20 20 0 115.539 1.599 0.001 0.000 0.101 N1 C8 #15 C9 10 1 1 0 112.064 2.104 0.025 0.045 0.338 C9 C8 #15 N1 1 1 10 0 112.064 2.104 0.019 0.019 0.187 N1 C8 #15 H81 10 1 5 0 108.705 1.059 0.025 0.017 0.261 H81 C8 #15 N1 5 1 10 0 108.705 1.059 0.003 0.000 0.043 N1 C8 #15 H82 10 1 5 0 108.858 1.212 0.025 0.020 0.261 H82 C8 #15 N1 5 1 10 0 108.858 1.212 0.003 0.000 0.043 C9 C8 #15 H81 1 1 5 0 110.946 0.397 0.019 0.004 0.227 H81 C8 #15 C9 5 1 1 0 110.946 0.397 0.003 0.000 0.070 C9 C8 #15 H82 1 1 5 0 109.194 -1.355 0.019 -0.015 0.227 H82 C8 #15 C9 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070 H81 C8 #15 H82 5 1 5 0 106.921 -1.915 0.003 -0.002 0.115 H82 C8 #15 H81 5 1 5 0 106.921 -1.915 0.003 -0.002 0.115 C8 C9 #16 C10 1 1 1 0 112.771 3.163 0.019 0.031 0.206 C10 C9 #16 C8 1 1 1 0 112.771 3.163 0.019 0.030 0.206 C8 C9 #16 H91 1 1 5 0 110.169 -0.380 0.019 -0.004 0.227 H91 C9 #16 C8 5 1 1 0 110.169 -0.380 0.004 0.000 0.070 C8 C9 #16 H92 1 1 5 0 108.573 -1.976 0.019 -0.021 0.227 H92 C9 #16 C8 5 1 1 0 108.573 -1.976 0.004 -0.001 0.070 C10 C9 #16 H91 1 1 5 0 109.996 -0.553 0.019 -0.006 0.227 H91 C9 #16 C10 5 1 1 0 109.996 -0.553 0.004 0.000 0.070 C10 C9 #16 H92 1 1 5 0 108.264 -2.285 0.019 -0.024 0.227 H92 C9 #16 C10 5 1 1 0 108.264 -2.285 0.004 -0.001 0.070 H91 C9 #16 H92 5 1 5 0 106.865 -1.971 0.004 -0.002 0.115 H92 C9 #16 H91 5 1 5 0 106.865 -1.971 0.004 -0.002 0.115 N11 C10 #17 C9 40 1 1 0 112.541 3.863 -0.001 -0.003 0.300 C9 C10 #17 N11 1 1 40 0 112.541 3.863 0.019 0.054 0.300 N11 C10 #17 H101 40 1 5 0 109.627 -0.243 -0.001 0.000 0.335 H101 C10 #17 N11 5 1 40 0 109.627 -0.243 0.004 0.000 0.023 N11 C10 #17 H102 40 1 5 0 109.091 -0.779 -0.001 0.001 0.335 H102 C10 #17 N11 5 1 40 0 109.091 -0.779 0.003 0.000 0.023 C9 C10 #17 H101 1 1 5 0 109.969 -0.580 0.019 -0.006 0.227 H101 C10 #17 C9 5 1 1 0 109.969 -0.580 0.004 0.000 0.070 C9 C10 #17 H102 1 1 5 0 109.027 -1.522 0.019 -0.016 0.227 H102 C10 #17 C9 5 1 1 0 109.027 -1.522 0.003 -0.001 0.070 H101 C10 #17 H102 5 1 5 0 106.392 -2.444 0.004 -0.003 0.115 H102 C10 #17 H101 5 1 5 0 106.392 -2.444 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9512 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C8 #15 3 10 20 1 6.005 -0.016 -0.020 C2 N1 C8 C6 #8 3 10 1 20 -5.655 -0.014 -0.020 C6 N1 C8 C2 #2 20 10 1 3 5.581 -0.014 -0.020 N1 C2 O1 N3 #4 10 3 7 10 0.103 0.000 0.113 N1 C2 N3 O1 #3 10 3 10 7 -0.097 0.000 0.113 O1 C2 N3 N1 #1 7 3 10 10 0.099 0.000 0.113 C2 N3 C4 H3 #18 3 10 3 28 -14.293 -0.134 -0.030 C2 N3 H3 C4 #5 3 10 28 3 12.212 -0.098 -0.030 C4 N3 H3 C2 #2 3 10 28 3 -12.191 -0.098 -0.030 N3 C4 O2 C5 #7 10 3 7 20 -1.857 0.010 0.129 N3 C4 C5 O2 #6 10 3 20 7 1.816 0.009 0.129 O2 C4 C5 N3 #4 7 3 20 10 -1.988 0.011 0.129 C21 N11 C51 C10 #17 3 40 20 1 -21.609 -0.051 -0.005 C21 N11 C10 C51 #14 3 40 1 20 25.695 -0.072 -0.005 C51 N11 C10 C21 #11 20 40 1 3 -24.732 -0.067 -0.005 N11 C21 N31 H21 #20 40 3 9 5 1.591 0.004 0.067 N11 C21 H21 N31 #12 40 3 5 9 -1.566 0.004 0.067 N31 C21 H21 N11 #10 9 3 5 40 1.695 0.004 0.067 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5224 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 10 3 10 3 0 14.453 0.374 0.000 6.000 0.000 N1 C2 #2 N3 #4 H3 10 3 10 28 0 178.673 0.003 0.000 3.495 1.291 N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.742 0.185 0.000 0.000 0.200 N1 C6 #8 C5 #7 C7 10 20 20 1 0 138.247 0.158 0.000 0.000 0.200 N1 C6 #8 C5 #7 C41 10 20 20 20 0 -109.403 0.185 0.000 0.000 0.200 N1 C6 #8 C51 #14 N11 10 20 20 40 0 4.214 0.198 0.000 0.000 0.200 N1 C6 #8 C51 #14 C41 10 20 20 20 0 108.929 0.184 0.000 0.000 0.200 N1 C6 #8 C51 #14 H51 10 20 20 5 0 -132.943 0.178 0.000 0.000 0.200 N1 C8 #15 C9 #16 C10 10 1 1 1 0 69.056 0.017 0.000 0.000 0.300 N1 C8 #15 C9 #16 H91 10 1 1 5 0 -54.261 0.010 0.000 0.000 0.427 N1 C8 #15 C9 #16 H92 10 1 1 5 0 -170.971 0.023 0.000 0.000 0.427 C2 N1 #1 C6 #8 C5 3 10 20 20 0 -7.489 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 C51 3 10 20 20 0 -110.948 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.391 0.000 0.000 0.000 0.000 C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.873 0.477 -1.027 0.694 0.948 C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.138 0.185 -2.099 1.363 0.021 C2 N1 #1 C8 #15 H82 3 10 1 5 0 -36.012 -1.420 -2.099 1.363 0.021 C2 N3 #4 C4 #5 O2 3 10 3 7 0 171.795 -0.015 0.776 -0.585 -0.145 C2 N3 #4 C4 #5 C5 3 10 3 20 0 -10.276 0.191 0.000 6.000 0.000 O1 C2 #2 N1 #1 C6 7 3 10 20 0 175.570 0.036 0.000 6.000 0.000 O1 C2 #2 N1 #1 C8 7 3 10 1 0 2.406 -0.454 -0.319 6.294 -0.147 O1 C2 #2 N3 #4 C4 7 3 10 3 0 -165.436 -0.045 0.776 -0.585 -0.145 O1 C2 #2 N3 #4 H3 7 3 10 28 0 -1.216 0.984 1.435 4.975 -0.454 N3 C2 #2 N1 #1 C6 10 3 10 20 0 -4.314 0.034 0.000 6.000 0.000 N3 C2 #2 N1 #1 C8 10 3 10 1 0 -177.478 0.012 0.000 6.000 0.000 N3 C4 #5 C5 #7 C6 10 3 20 20 0 -3.155 -0.298 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C7 10 3 20 1 0 -130.722 -0.277 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C41 10 3 20 20 0 100.601 -0.229 0.000 0.000 -0.300 C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.942 0.000 0.000 0.000 0.000 C4 C5 #7 C6 #8 H6 3 20 20 5 0 -115.799 0.082 0.000 0.000 0.083 C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.858 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.133 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.685 0.000 0.000 0.000 0.350 C4 C5 #7 C41 #13 N31 3 20 20 9 0 -22.673 0.137 0.000 0.000 0.200 C4 C5 #7 C41 #13 C51 3 20 20 20 0 -128.921 0.000 0.000 0.000 0.000 C4 C5 #7 C41 #13 H41 3 20 20 5 0 112.243 0.080 0.000 0.000 0.083 O2 C4 #5 N3 #4 H3 7 3 10 28 0 7.547 1.078 1.435 4.975 -0.454 O2 C4 #5 C5 #7 C6 7 3 20 20 0 174.629 0.000 0.000 0.000 0.000 O2 C4 #5 C5 #7 C7 7 3 20 1 0 47.061 0.259 0.000 0.400 0.400 O2 C4 #5 C5 #7 C41 7 3 20 20 0 -81.615 0.000 0.000 0.000 0.000 C5 C4 #5 N3 #4 H3 20 3 10 28 0 -174.523 0.055 0.000 6.000 0.000 C5 C6 #8 N1 #1 C8 20 20 10 1 0 165.765 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 N11 20 20 20 40 0 -114.474 0.196 0.000 0.000 0.200 C5 C6 #8 C51 #14 C41 20 20 20 20 4 -9.759 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 H51 20 20 20 5 0 108.370 0.260 -0.057 0.000 0.307 C5 C41 #13 N31 #12 C21 20 20 9 3 0 -104.457 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 C6 20 20 20 20 4 9.760 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 N11 20 20 20 40 0 126.600 0.194 0.000 0.000 0.200 C5 C41 #13 C51 #14 H51 20 20 20 5 0 -108.554 0.261 -0.057 0.000 0.307 C6 N1 #1 C8 #15 C9 20 10 1 1 0 -88.775 0.140 0.000 0.000 0.300 C6 N1 #1 C8 #15 H81 20 10 1 5 0 34.214 0.117 0.000 0.000 0.300 C6 N1 #1 C8 #15 H82 20 10 1 5 0 150.340 0.147 0.000 0.000 0.300 C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.591 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.601 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.582 0.032 0.000 0.000 0.361 C6 C5 #7 C41 #13 N31 20 20 20 9 0 96.467 0.133 0.000 0.000 0.200 C6 C5 #7 C41 #13 C51 20 20 20 20 4 -9.781 0.000 0.000 0.000 0.000 C6 C5 #7 C41 #13 H41 20 20 20 5 0 -128.617 0.281 -0.057 0.000 0.307 C6 C51 #14 N11 #10 C21 20 20 40 3 0 85.617 0.115 0.000 0.000 0.297 C6 C51 #14 N11 #10 C10 20 20 40 1 0 -68.538 0.015 0.000 0.000 0.297 C6 C51 #14 C41 #13 N31 20 20 20 9 0 -105.855 0.174 0.000 0.000 0.200 C6 C51 #14 C41 #13 H41 20 20 20 5 0 129.703 0.277 -0.057 0.000 0.307 C7 C5 #7 C6 #8 C51 1 20 20 20 0 -102.553 0.027 -0.063 -0.064 0.140 C7 C5 #7 C6 #8 H6 1 20 20 5 0 11.706 0.385 0.067 0.081 0.347 C7 C5 #7 C41 #13 N31 1 20 20 9 0 -151.253 0.093 0.000 0.000 0.200 C7 C5 #7 C41 #13 C51 1 20 20 20 0 102.499 0.027 -0.063 -0.064 0.140 C7 C5 #7 C41 #13 H41 1 20 20 5 0 -16.337 0.359 0.067 0.081 0.347 N11 C21 #11 N31 #12 C41 40 3 9 20 0 1.315 0.008 0.000 16.000 0.000 N11 C51 #14 C6 #8 H6 40 20 20 5 0 130.149 0.186 0.000 0.000 0.200 N11 C51 #14 C41 #13 N31 40 20 20 9 0 10.985 0.184 0.000 0.000 0.200 N11 C51 #14 C41 #13 H41 40 20 20 5 0 -113.456 0.194 0.000 0.000 0.200 N11 C10 #17 C9 #16 C8 40 1 1 1 0 -61.581 0.001 0.000 0.000 0.300 N11 C10 #17 C9 #16 H91 40 1 1 5 0 61.832 0.001 0.000 0.000 0.300 N11 C10 #17 C9 #16 H92 40 1 1 5 0 178.268 0.001 0.000 0.000 0.300 C21 N11 #10 C51 #14 C41 3 40 20 20 0 -10.223 0.276 0.000 0.000 0.297 C21 N11 #10 C51 #14 H51 3 40 20 5 0 -136.321 0.246 0.000 0.000 0.297 C21 N11 #10 C10 #17 C9 3 40 1 1 0 -67.015 0.008 0.000 0.000 0.250 C21 N11 #10 C10 #17 H101 3 40 1 5 0 170.262 0.016 0.000 0.000 0.250 C21 N11 #10 C10 #17 H102 3 40 1 5 0 54.127 0.006 0.000 0.000 0.250 C21 N31 #12 C41 #13 C51 3 9 20 20 0 -7.682 0.000 0.000 0.000 0.000 C21 N31 #12 C41 #13 H41 3 9 20 5 0 118.691 0.000 0.000 0.000 0.000 N31 C21 #11 N11 #10 C51 9 3 40 20 0 6.256 0.046 0.000 3.900 0.000 N31 C21 #11 N11 #10 C10 9 3 40 1 0 159.398 0.483 0.000 3.900 0.000 N31 C41 #13 C51 #14 H51 9 20 20 5 0 135.832 0.168 0.000 0.000 0.200 C41 C5 #7 C6 #8 C51 20 20 20 20 4 9.797 0.000 0.000 0.000 0.000 C41 C5 #7 C6 #8 H6 20 20 20 5 0 124.056 0.291 -0.057 0.000 0.307 C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.255 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.754 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.428 0.027 0.000 0.000 0.361 C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.385 0.002 0.000 16.000 0.000 C41 C51 #14 C6 #8 H6 20 20 20 5 0 -125.136 0.289 -0.057 0.000 0.307 C41 C51 #14 N11 #10 C10 20 20 40 1 0 -164.377 0.047 0.000 0.000 0.297 C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.306 0.000 0.000 0.000 0.000 C51 N11 #10 C21 #11 H21 20 40 3 5 0 -171.960 0.076 0.000 3.900 0.000 C51 N11 #10 C10 #17 C9 20 40 1 1 0 82.104 0.075 0.000 0.000 0.250 C51 N11 #10 C10 #17 H101 20 40 1 5 0 -40.619 0.059 0.000 0.000 0.250 C51 N11 #10 C10 #17 H102 20 40 1 5 0 -156.753 0.082 0.000 0.000 0.250 C8 N1 #1 C6 #8 H6 1 10 20 5 0 -65.356 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 H101 1 1 1 5 0 60.950 -0.007 0.639 -0.630 0.264 C8 C9 #16 C10 #17 H102 1 1 1 5 0 177.240 0.000 0.639 -0.630 0.264 C10 N11 #10 C21 #11 H21 1 40 3 5 0 -18.819 0.406 0.000 3.900 0.000 C10 N11 #10 C51 #14 H51 1 40 20 5 0 69.524 0.018 0.000 0.000 0.297 C10 C9 #16 C8 #15 H81 1 1 1 5 0 -52.658 0.125 0.639 -0.630 0.264 C10 C9 #16 C8 #15 H82 1 1 1 5 0 -170.254 0.003 0.639 -0.630 0.264 H6 C6 #8 C51 #14 H51 5 20 20 5 0 -7.008 0.410 0.000 0.000 0.424 H41 C41 #13 C51 #14 H51 5 20 20 5 0 11.390 0.387 0.000 0.000 0.424 H81 C8 #15 C9 #16 H91 5 1 1 5 0 -175.974 -0.003 0.284 -1.386 0.314 H81 C8 #15 C9 #16 H92 5 1 1 5 0 67.316 -0.972 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H91 5 1 1 5 0 66.430 -0.957 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H92 5 1 1 5 0 -50.280 -0.567 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H101 5 1 1 5 0 -175.638 -0.004 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H102 5 1 1 5 0 -59.347 -0.811 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H101 5 1 1 5 0 -59.201 -0.808 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H102 5 1 1 5 0 57.089 -0.756 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.9754 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -104.493 18.404 55.955 -37.551 -123.075 0.178 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.880 1.493 2.548 -1.055 -28.697 3.938 0.070 C4 #5 O1 #3 3.541 -0.052 0.147 -0.200 -22.808 3.776 0.066 O2 #6 N1 #1 4.108 -0.054 0.019 -0.073 26.635 3.717 0.070 O2 #6 C2 #2 3.545 -0.053 0.146 -0.198 -27.248 3.776 0.066 C5 #7 C2 #2 2.943 1.190 2.116 -0.926 3.043 3.961 0.068 C5 #7 O1 #3 4.165 -0.050 0.017 -0.066 -2.380 3.747 0.067 C6 #8 O1 #3 3.663 -0.066 0.089 -0.154 -8.601 3.747 0.067 C6 #8 N3 #4 2.840 1.647 2.760 -1.113 -9.502 3.914 0.070 C6 #8 O2 #6 3.793 -0.066 0.057 -0.123 -8.311 3.747 0.067 C7 #9 N1 #1 3.773 -0.066 0.111 -0.178 0.000 3.914 0.070 C7 #9 C2 #2 4.220 -0.060 0.030 -0.089 0.000 3.961 0.068 C7 #9 N3 #4 3.634 -0.049 0.178 -0.227 0.000 3.914 0.070 C7 #9 O2 #6 2.994 0.403 0.973 -0.570 0.000 3.747 0.067 N11 #10 N1 #1 2.846 1.539 2.628 -1.090 33.418 3.890 0.072 N11 #10 C2 #2 3.724 -0.060 0.141 -0.201 -40.315 3.938 0.070 N11 #10 N3 #4 4.262 -0.057 0.022 -0.079 25.058 3.890 0.072 N11 #10 C4 #5 4.138 -0.064 0.037 -0.101 -30.381 3.938 0.070 N11 #10 C5 #7 3.241 0.214 0.690 -0.477 -2.664 3.914 0.070 N11 #10 C7 #9 4.451 -0.047 0.013 -0.060 0.000 3.914 0.070 C21 #11 N1 #1 3.261 0.212 0.687 -0.475 -25.819 3.938 0.070 C21 #11 C2 #2 3.659 -0.039 0.197 -0.236 27.183 3.984 0.068 C21 #11 O1 #3 4.349 -0.042 0.010 -0.052 -18.934 3.776 0.066 C21 #11 N3 #4 3.911 -0.070 0.076 -0.146 -18.073 3.938 0.070 C21 #11 C4 #5 3.741 -0.055 0.150 -0.205 22.240 3.984 0.068 C21 #11 C5 #7 3.244 0.260 0.755 -0.495 1.763 3.961 0.068 C21 #11 C6 #8 3.109 0.552 1.205 -0.653 7.806 3.961 0.068 N31 #12 N1 #1 3.498 -0.033 0.232 -0.265 40.362 3.841 0.072 N31 #12 C2 #2 3.687 -0.060 0.137 -0.197 -45.192 3.892 0.069 N31 #12 N3 #4 3.472 -0.024 0.254 -0.278 34.046 3.841 0.072 N31 #12 C4 #5 2.923 1.055 1.936 -0.881 -35.623 3.892 0.069 N31 #12 O2 #6 3.522 -0.068 0.115 -0.183 39.057 3.655 0.072 N31 #12 C6 #8 3.051 0.517 1.162 -0.644 -13.316 3.867 0.069 N31 #12 C7 #9 3.826 -0.069 0.079 -0.149 0.000 3.867 0.069 C41 #13 N1 #1 3.211 0.259 0.765 -0.505 -12.824 3.914 0.070 C41 #13 C2 #2 3.749 -0.058 0.136 -0.194 17.308 3.961 0.068 C41 #13 N3 #4 3.499 -0.008 0.282 -0.290 -9.870 3.914 0.070 C41 #13 O2 #6 3.361 -0.013 0.257 -0.270 -11.944 3.747 0.067 C51 #14 C2 #2 3.612 -0.032 0.215 -0.247 11.496 3.961 0.068 C51 #14 N3 #4 3.905 -0.070 0.072 -0.142 -10.080 3.914 0.070 C51 #14 C4 #5 3.475 0.025 0.343 -0.318 9.989 3.961 0.068 C51 #14 C7 #9 3.137 0.434 1.027 -0.593 0.000 3.938 0.068 C8 #15 O1 #3 2.762 1.295 2.253 -0.958 -15.153 3.747 0.067 C8 #15 N3 #4 3.678 -0.057 0.153 -0.210 -9.823 3.914 0.070 C8 #15 C4 #5 4.332 -0.054 0.021 -0.075 13.123 3.961 0.068 C8 #15 C5 #7 3.888 -0.068 0.080 -0.147 1.006 3.938 0.068 C8 #15 N11 #10 3.018 0.741 1.494 -0.753 -16.176 3.914 0.070 C8 #15 C21 #11 3.764 -0.060 0.129 -0.189 11.497 3.961 0.068 C8 #15 N31 #12 4.414 -0.046 0.012 -0.058 -16.454 3.867 0.069 C8 #15 C41 #13 4.233 -0.058 0.027 -0.084 6.678 3.938 0.068 C8 #15 C51 #14 3.159 0.383 0.949 -0.566 5.706 3.938 0.068 C9 #16 C2 #2 3.227 0.289 0.802 -0.513 0.000 3.961 0.068 C9 #16 O1 #3 3.356 -0.010 0.263 -0.273 0.000 3.747 0.067 C9 #16 N3 #4 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070 C9 #16 C5 #7 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068 C9 #16 C6 #8 3.319 0.135 0.547 -0.412 0.000 3.938 0.068 C9 #16 C21 #11 3.154 0.436 1.030 -0.594 0.000 3.961 0.068 C9 #16 N31 #12 4.170 -0.058 0.026 -0.085 0.000 3.867 0.069 C9 #16 C41 #13 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068 C9 #16 C51 #14 3.291 0.167 0.602 -0.435 0.000 3.938 0.068 C10 #17 N1 #1 3.092 0.512 1.157 -0.645 -17.117 3.914 0.070 C10 #17 C2 #2 4.065 -0.066 0.049 -0.114 20.550 3.961 0.068 C10 #17 C5 #7 4.357 -0.052 0.018 -0.070 1.474 3.938 0.068 C10 #17 C6 #8 3.254 0.216 0.685 -0.469 6.261 3.938 0.068 C10 #17 N31 #12 3.626 -0.055 0.156 -0.211 -18.432 3.867 0.069 C10 #17 C41 #13 3.737 -0.059 0.131 -0.191 6.966 3.938 0.068 H3 #18 O1 #3 2.398 -0.019 0.024 -0.043 -21.453 2.443 0.019 H3 #18 O2 #6 2.398 -0.019 0.024 -0.043 -21.454 2.443 0.019 H3 #18 C5 #7 3.384 -0.032 0.022 -0.053 1.422 3.276 0.033 H6 #19 C2 #2 3.232 0.000 0.118 -0.118 0.000 3.633 0.027 H6 #19 N3 #4 3.575 -0.030 0.029 -0.058 0.000 3.563 0.030 H6 #19 C4 #5 3.357 -0.018 0.074 -0.092 0.000 3.633 0.027 H6 #19 C7 #9 2.583 0.750 1.229 -0.479 0.000 3.599 0.028 H6 #19 N11 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030 H6 #19 C41 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H6 #19 C8 #15 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H6 #19 C9 #16 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H6 #19 C10 #17 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028 H21 #20 C41 #13 3.285 -0.014 0.088 -0.102 1.286 3.599 0.028 H21 #20 C51 #14 3.269 -0.012 0.093 -0.105 1.103 3.599 0.028 H21 #20 C9 #16 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028 H21 #20 C10 #17 2.728 0.380 0.718 -0.338 1.986 3.599 0.028 H41 #21 C4 #5 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027 H41 #21 C6 #8 3.060 0.043 0.204 -0.161 0.000 3.599 0.028 H41 #21 C7 #9 2.657 0.535 0.936 -0.400 0.000 3.599 0.028 H41 #21 N11 #10 3.102 0.018 0.164 -0.146 0.000 3.563 0.030 H41 #21 C21 #11 2.970 0.110 0.313 -0.203 0.000 3.633 0.027 H51 #22 N1 #1 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030 H51 #22 C5 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028 H51 #22 C7 #9 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H51 #22 C21 #11 3.117 0.032 0.181 -0.149 0.000 3.633 0.027 H51 #22 N31 #12 3.289 -0.026 0.066 -0.092 0.000 3.489 0.031 H51 #22 C8 #15 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H51 #22 C10 #17 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H51 #22 H6 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H51 #22 H41 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H71 #23 C4 #5 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027 H71 #23 C6 #8 2.725 0.384 0.725 -0.340 0.000 3.599 0.028 H71 #23 C41 #13 2.731 0.373 0.708 -0.335 0.000 3.599 0.028 H71 #23 C51 #14 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 H71 #23 H6 #19 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H71 #23 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H71 #23 H51 #22 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022 H72 #24 C4 #5 2.801 0.292 0.588 -0.296 0.000 3.633 0.027 H72 #24 O2 #6 2.798 0.051 0.254 -0.204 0.000 3.280 0.036 H72 #24 C6 #8 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H72 #24 C41 #13 2.886 0.160 0.396 -0.236 0.000 3.599 0.028 H72 #24 C51 #14 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028 H72 #24 H41 #21 2.702 -0.009 0.071 -0.080 0.000 2.970 0.022 H73 #25 N3 #4 3.645 -0.029 0.022 -0.051 0.000 3.563 0.030 H73 #25 C4 #5 2.780 0.326 0.638 -0.311 0.000 3.633 0.027 H73 #25 O2 #6 3.204 -0.036 0.049 -0.084 0.000 3.280 0.036 H73 #25 C6 #8 2.890 0.157 0.390 -0.234 0.000 3.599 0.028 H73 #25 C41 #13 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H73 #25 C51 #14 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H73 #25 H6 #19 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022 H81 #26 C2 #2 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027 H81 #26 C6 #8 2.597 0.705 1.167 -0.463 0.000 3.599 0.028 H81 #26 N11 #10 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030 H81 #26 C51 #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H81 #26 C10 #17 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H81 #26 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #27 C2 #2 2.574 0.849 1.358 -0.508 0.000 3.633 0.027 H82 #27 O1 #3 2.452 0.588 1.064 -0.476 0.000 3.280 0.036 H82 #27 C6 #8 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H82 #27 C10 #17 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H91 #28 N1 #1 2.699 0.405 0.764 -0.359 0.000 3.563 0.030 H91 #28 C2 #2 2.978 0.104 0.304 -0.200 0.000 3.633 0.027 H91 #28 O1 #3 2.886 0.010 0.176 -0.166 0.000 3.280 0.036 H91 #28 C6 #8 3.711 -0.027 0.019 -0.046 0.000 3.599 0.028 H91 #28 N11 #10 2.752 0.308 0.625 -0.317 0.000 3.563 0.030 H91 #28 C21 #11 2.934 0.138 0.357 -0.220 0.000 3.633 0.027 H91 #28 C51 #14 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028 H91 #28 H21 #20 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H91 #28 H81 #26 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H91 #28 H82 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022 H92 #29 N1 #1 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030 H92 #29 N11 #10 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H92 #29 H81 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H92 #29 H82 #27 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H101 #30 N1 #1 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030 H101 #30 C6 #8 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H101 #30 C21 #11 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027 H101 #30 C51 #14 2.704 0.428 0.786 -0.358 0.000 3.599 0.028 H101 #30 C8 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028 H101 #30 H51 #22 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H101 #30 H81 #26 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H101 #30 H91 #28 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H101 #30 H92 #29 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H102 #31 C21 #11 2.772 0.340 0.656 -0.317 0.000 3.633 0.027 H102 #31 C51 #14 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H102 #31 C8 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H102 #31 H21 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H102 #31 H91 #28 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H102 #31 H92 #29 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAKBAS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32 N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2 C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37 C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5 H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5 H215 #33 5 H315 #34 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC H215 #33 HC H315 #34 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520 N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050 C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073 C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133 C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150 H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000 C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 20.14939 Bond Stretching 6.41037 Angle Bending 21.80610 Out-of-Plane Bending 0.04383 Stretch-Bend -2.19244 Bond Torsion Rotatable Bonds 9.16296 Ring Bonds -3.25896 Total Torsion 5.90400 Nonbonded vdW Repulsion 88.08392 vdW Attraction -50.05399 Net vdW 38.02993 Electrostatic -49.85240 RMS gradient = 2.55E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.749 4.179 O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.055 12.950 O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.021 9.420 O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.024 9.420 N1 #5 C1 #8 40 2 0 1.387 1.370 0.017 0.126 6.110 N1 #5 C2 #9 40 2 0 1.377 1.370 0.007 0.021 6.110 N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.000 6.576 N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.011 16.582 N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.248 4.705 C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.484 9.505 C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.134 9.505 C2 #9 C7 #14 2 1 0 1.503 1.482 0.021 0.143 4.539 C3 #10 C4 #11 2 1 0 1.521 1.482 0.039 0.465 4.539 C3 #10 C14 #21 2 3 1 1.481 1.468 0.013 0.058 4.565 C4 #11 C5 #12 1 2 0 1.538 1.482 0.056 0.911 4.539 C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.856 4.957 C4 #11 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #12 C6 #13 2 4 1 1.431 1.415 0.016 0.104 5.657 C7 #14 H17 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #14 H27 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #14 H37 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 C9 #16 37 37 0 1.413 1.374 0.039 0.563 5.573 C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573 C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.217 5.573 C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306 C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.112 5.573 C10 #17 H10 #29 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #18 C12 #19 37 37 0 1.393 1.374 0.019 0.133 5.573 C11 #18 H11 #30 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #19 C13 #20 37 37 0 1.407 1.374 0.033 0.416 5.573 C12 #19 H12 #31 37 5 0 1.088 1.084 0.004 0.006 5.306 C14 #21 C15 #22 3 1 0 1.505 1.492 0.013 0.053 4.190 C15 #22 H115 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #22 H215 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #22 H315 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.4104 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #5 C2 2 40 2 0 126.834 120.651 6.183 0.800 0.997 C1 N1 #5 H1 2 40 28 0 110.687 111.053 -0.366 0.002 0.767 C2 N1 #5 H1 2 40 28 0 120.266 111.053 9.213 1.335 0.767 O2 N3 #7 O3 32 45 32 0 124.848 128.036 -3.188 0.334 1.467 O2 N3 #7 C13 32 45 37 0 117.651 117.857 -0.206 0.001 1.298 O3 N3 #7 C13 32 45 37 0 117.436 117.857 -0.421 0.005 1.298 S1 C1 #8 N1 72 2 40 0 115.273 135.317 -20.044 8.232 0.820 S1 C1 #8 C5 72 2 2 0 127.276 134.269 -6.993 0.866 0.770 N1 C1 #8 C5 40 2 2 0 117.447 126.830 -9.383 1.590 0.773 N1 C2 #9 C3 40 2 2 0 118.432 126.830 -8.398 1.265 0.773 N1 C2 #9 C7 40 2 1 0 116.026 118.515 -2.489 0.136 0.982 C3 C2 #9 C7 2 2 1 0 125.534 122.141 3.393 0.166 0.672 C2 C3 #10 C4 2 2 1 0 121.230 122.141 -0.911 0.012 0.672 C2 C3 #10 C14 2 2 3 1 120.588 111.297 9.291 0.964 0.545 C4 C3 #10 C14 1 2 3 1 118.137 116.104 2.033 0.062 0.698 C3 C4 #11 C5 2 1 2 0 113.275 111.453 1.822 0.080 1.113 C3 C4 #11 C8 2 1 37 0 110.874 111.446 -0.572 0.007 0.985 C3 C4 #11 H4 2 1 5 0 106.450 110.292 -3.842 0.210 0.632 C5 C4 #11 C8 2 1 37 0 110.883 111.446 -0.563 0.007 0.985 C5 C4 #11 H4 2 1 5 0 104.427 110.292 -5.865 0.496 0.632 C8 C4 #11 H4 37 1 5 0 110.648 109.491 1.157 0.018 0.627 C1 C5 #12 C4 2 2 1 0 120.999 122.141 -1.142 0.019 0.672 C1 C5 #12 C6 2 2 4 1 123.009 121.053 1.956 0.075 0.902 C4 C5 #12 C6 1 2 4 1 115.984 121.613 -5.629 0.611 0.846 N2 C6 #13 C5 42 4 2 1 171.959 180.000 -8.041 0.671 0.474 C2 C7 #14 H17 2 1 5 0 110.083 110.292 -0.209 0.001 0.632 C2 C7 #14 H27 2 1 5 0 113.508 110.292 3.216 0.140 0.632 C2 C7 #14 H37 2 1 5 0 110.011 110.292 -0.281 0.001 0.632 H17 C7 #14 H27 5 1 5 0 107.320 108.836 -1.516 0.026 0.516 H17 C7 #14 H37 5 1 5 0 108.235 108.836 -0.601 0.004 0.516 H27 C7 #14 H37 5 1 5 0 107.504 108.836 -1.332 0.020 0.516 C4 C8 #15 C9 1 37 37 0 118.424 120.419 -1.995 0.071 0.803 C4 C8 #15 C13 1 37 37 0 124.743 120.419 4.324 0.319 0.803 C9 C8 #15 C13 37 37 37 0 116.816 119.977 -3.161 0.150 0.669 C8 C9 #16 C10 37 37 37 0 121.674 119.977 1.697 0.042 0.669 C8 C9 #16 H9 37 37 5 0 119.983 120.571 -0.588 0.004 0.563 C10 C9 #16 H9 37 37 5 0 118.336 120.571 -2.235 0.063 0.563 C9 C10 #17 C11 37 37 37 0 120.280 119.977 0.303 0.001 0.669 C9 C10 #17 H10 37 37 5 0 119.448 120.571 -1.123 0.016 0.563 C11 C10 #17 H10 37 37 5 0 120.269 120.571 -0.302 0.001 0.563 C10 C11 #18 C12 37 37 37 0 119.667 119.977 -0.310 0.001 0.669 C10 C11 #18 H11 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C12 C11 #18 H11 37 37 5 0 120.302 120.571 -0.269 0.001 0.563 C11 C12 #19 C13 37 37 37 0 119.943 119.977 -0.034 0.000 0.669 C11 C12 #19 H12 37 37 5 0 119.260 120.571 -1.311 0.021 0.563 C13 C12 #19 H12 37 37 5 0 120.797 120.571 0.226 0.001 0.563 N3 C13 #20 C8 45 37 37 0 122.185 112.337 9.848 2.206 1.114 N3 C13 #20 C12 45 37 37 0 116.192 112.337 3.855 0.353 1.114 C8 C13 #20 C12 37 37 37 0 121.617 119.977 1.640 0.039 0.669 O1 C14 #21 C3 7 3 2 1 120.816 122.623 -1.807 0.068 0.936 O1 C14 #21 C15 7 3 1 0 121.868 124.410 -2.542 0.135 0.938 C3 C14 #21 C15 2 3 1 1 117.277 116.853 0.424 0.004 1.106 C14 C15 #22 H115 3 1 5 0 109.369 108.385 0.984 0.014 0.650 C14 C15 #22 H215 3 1 5 0 111.263 108.385 2.878 0.116 0.650 C14 C15 #22 H315 3 1 5 0 109.091 108.385 0.706 0.007 0.650 H115 C15 #22 H215 5 1 5 0 108.401 108.836 -0.435 0.002 0.516 H115 C15 #22 H315 5 1 5 0 109.806 108.836 0.970 0.011 0.516 H215 C15 #22 H315 5 1 5 0 108.895 108.836 0.059 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 21.8061 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #5 C2 2 40 2 0 126.834 6.183 0.017 0.080 0.300 C2 N1 #5 C1 2 40 2 0 126.834 6.183 0.007 0.032 0.300 C1 N1 #5 H1 2 40 28 0 110.687 -0.366 0.017 -0.005 0.342 H1 N1 #5 C1 28 40 2 0 110.687 -0.366 -0.001 0.000 0.156 C2 N1 #5 H1 2 40 28 0 120.266 9.213 0.007 0.055 0.342 H1 N1 #5 C2 28 40 2 0 120.266 9.213 -0.001 -0.003 0.156 O2 N3 #7 O3 32 45 32 0 124.848 -3.188 0.006 -0.013 0.300 O3 N3 #7 O2 32 45 32 0 124.848 -3.188 0.006 -0.014 0.300 O2 N3 #7 C13 32 45 37 0 117.651 -0.206 0.006 -0.001 0.300 C13 N3 #7 O2 37 45 32 0 117.651 -0.206 0.028 -0.004 0.300 O3 N3 #7 C13 32 45 37 0 117.436 -0.421 0.006 -0.002 0.300 C13 N3 #7 O3 37 45 32 0 117.436 -0.421 0.028 -0.009 0.300 S1 C1 #8 N1 72 2 40 0 115.273 -20.044 0.053 -1.323 0.500 N1 C1 #8 S1 40 2 72 0 115.273 -20.044 0.017 -0.260 0.300 S1 C1 #8 C5 72 2 2 0 127.276 -6.993 0.053 -0.462 0.500 C5 C1 #8 S1 2 2 72 0 127.276 -6.993 0.027 -0.144 0.300 N1 C1 #8 C5 40 2 2 0 117.447 -9.383 0.017 -0.158 0.390 C5 C1 #8 N1 2 2 40 0 117.447 -9.383 0.027 -0.186 0.289 N1 C2 #9 C3 40 2 2 0 118.432 -8.398 0.007 -0.057 0.390 C3 C2 #9 N1 2 2 40 0 118.432 -8.398 0.014 -0.086 0.289 N1 C2 #9 C7 40 2 1 0 116.026 -2.489 0.007 -0.013 0.300 C7 C2 #9 N1 1 2 40 0 116.026 -2.489 0.021 -0.040 0.300 C3 C2 #9 C7 2 2 1 0 125.534 3.393 0.014 0.025 0.207 C7 C2 #9 C3 1 2 2 0 125.534 3.393 0.021 0.037 0.203 C2 C3 #10 C4 2 2 1 0 121.230 -0.911 0.014 -0.007 0.207 C4 C3 #10 C2 1 2 2 0 121.230 -0.911 0.039 -0.018 0.203 C2 C3 #10 C14 2 2 3 2 120.588 9.291 0.014 0.051 0.155 C14 C3 #10 C2 3 2 2 2 120.588 9.291 0.013 0.035 0.112 C4 C3 #10 C14 1 2 3 2 118.137 2.033 0.039 0.049 0.244 C14 C3 #10 C4 3 2 1 2 118.137 2.033 0.013 0.020 0.292 C3 C4 #11 C5 2 1 2 0 113.275 1.822 0.039 0.051 0.282 C5 C4 #11 C3 2 1 2 0 113.275 1.822 0.056 0.072 0.282 C3 C4 #11 C8 2 1 37 0 110.874 -0.572 0.039 -0.017 0.300 C8 C4 #11 C3 37 1 2 0 110.874 -0.572 0.052 -0.022 0.300 C3 C4 #11 H4 2 1 5 0 106.450 -3.842 0.039 -0.089 0.234 H4 C4 #11 C3 5 1 2 0 106.450 -3.842 0.002 -0.002 0.088 C5 C4 #11 C8 2 1 37 0 110.883 -0.563 0.056 -0.024 0.300 C8 C4 #11 C5 37 1 2 0 110.883 -0.563 0.052 -0.022 0.300 C5 C4 #11 H4 2 1 5 0 104.427 -5.865 0.056 -0.192 0.234 H4 C4 #11 C5 5 1 2 0 104.427 -5.865 0.002 -0.003 0.088 C8 C4 #11 H4 37 1 5 0 110.648 1.157 0.052 0.043 0.287 H4 C4 #11 C8 5 1 37 0 110.648 1.157 0.002 0.000 0.074 C1 C5 #12 C4 2 2 1 0 120.999 -1.142 0.027 -0.016 0.207 C4 C5 #12 C1 1 2 2 0 120.999 -1.142 0.056 -0.032 0.203 C1 C5 #12 C6 2 2 4 2 123.009 1.956 0.027 0.040 0.300 C6 C5 #12 C1 4 2 2 2 123.009 1.956 0.016 0.024 0.300 C4 C5 #12 C6 1 2 4 2 115.984 -5.629 0.056 -0.237 0.300 C6 C5 #12 C4 4 2 1 2 115.984 -5.629 0.016 -0.069 0.300 C2 C7 #14 H17 2 1 5 0 110.083 -0.209 0.021 -0.003 0.234 H17 C7 #14 C2 5 1 2 0 110.083 -0.209 0.002 0.000 0.088 C2 C7 #14 H27 2 1 5 0 113.508 3.216 0.021 0.040 0.234 H27 C7 #14 C2 5 1 2 0 113.508 3.216 0.000 0.000 0.088 C2 C7 #14 H37 2 1 5 0 110.011 -0.281 0.021 -0.004 0.234 H37 C7 #14 C2 5 1 2 0 110.011 -0.281 0.002 0.000 0.088 H17 C7 #14 H27 5 1 5 0 107.320 -1.516 0.002 -0.001 0.115 H27 C7 #14 H17 5 1 5 0 107.320 -1.516 0.000 0.000 0.115 H17 C7 #14 H37 5 1 5 0 108.235 -0.601 0.002 0.000 0.115 H37 C7 #14 H17 5 1 5 0 108.235 -0.601 0.002 0.000 0.115 H27 C7 #14 H37 5 1 5 0 107.504 -1.332 0.000 0.000 0.115 H37 C7 #14 H27 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115 C4 C8 #15 C9 1 37 37 0 118.424 -1.995 0.052 -0.125 0.485 C9 C8 #15 C4 37 37 1 0 118.424 -1.995 0.039 -0.061 0.311 C4 C8 #15 C13 1 37 37 0 124.743 4.324 0.052 0.272 0.485 C13 C8 #15 C4 37 37 1 0 124.743 4.324 0.035 0.119 0.311 C9 C8 #15 C13 37 37 37 0 116.816 -3.161 0.039 0.127 -0.411 C13 C8 #15 C9 37 37 37 0 116.816 -3.161 0.035 0.115 -0.411 C8 C9 #16 C10 37 37 37 0 121.674 1.697 0.039 -0.068 -0.411 C10 C9 #16 C8 37 37 37 0 121.674 1.697 0.024 -0.042 -0.411 C8 C9 #16 H9 37 37 5 0 119.983 -0.588 0.039 -0.014 0.250 H9 C9 #16 C8 5 37 37 0 119.983 -0.588 0.008 -0.003 0.279 C10 C9 #16 H9 37 37 5 0 118.336 -2.235 0.024 -0.033 0.250 H9 C9 #16 C10 5 37 37 0 118.336 -2.235 0.008 -0.013 0.279 C9 C10 #17 C11 37 37 37 0 120.280 0.303 0.024 -0.007 -0.411 C11 C10 #17 C9 37 37 37 0 120.280 0.303 0.017 -0.005 -0.411 C9 C10 #17 H10 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250 H10 C10 #17 C9 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279 C11 C10 #17 H10 37 37 5 0 120.269 -0.302 0.017 -0.003 0.250 H10 C10 #17 C11 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279 C10 C11 #18 C12 37 37 37 0 119.667 -0.310 0.017 0.005 -0.411 C12 C11 #18 C10 37 37 37 0 119.667 -0.310 0.019 0.006 -0.411 C10 C11 #18 H11 37 37 5 0 120.031 -0.540 0.017 -0.006 0.250 H11 C11 #18 C10 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279 C12 C11 #18 H11 37 37 5 0 120.302 -0.269 0.019 -0.003 0.250 H11 C11 #18 C12 5 37 37 0 120.302 -0.269 0.003 0.000 0.279 C11 C12 #19 C13 37 37 37 0 119.943 -0.034 0.019 0.001 -0.411 C13 C12 #19 C11 37 37 37 0 119.943 -0.034 0.033 0.001 -0.411 C11 C12 #19 H12 37 37 5 0 119.260 -1.311 0.019 -0.015 0.250 H12 C12 #19 C11 5 37 37 0 119.260 -1.311 0.004 -0.004 0.279 C13 C12 #19 H12 37 37 5 0 120.797 0.226 0.033 0.005 0.250 H12 C12 #19 C13 5 37 37 0 120.797 0.226 0.004 0.001 0.279 N3 C13 #20 C8 45 37 37 0 122.185 9.848 0.028 0.207 0.300 C8 C13 #20 N3 37 37 45 0 122.185 9.848 0.035 0.261 0.300 N3 C13 #20 C12 45 37 37 0 116.192 3.855 0.028 0.081 0.300 C12 C13 #20 N3 37 37 45 0 116.192 3.855 0.033 0.097 0.300 C8 C13 #20 C12 37 37 37 0 121.617 1.640 0.035 -0.060 -0.411 C12 C13 #20 C8 37 37 37 0 121.617 1.640 0.033 -0.056 -0.411 O1 C14 #21 C3 7 3 2 1 120.816 -1.807 0.008 -0.028 0.794 C3 C14 #21 O1 2 3 7 1 120.816 -1.807 0.013 -0.013 0.214 O1 C14 #21 C15 7 3 1 0 121.868 -2.542 0.008 -0.042 0.856 C15 C14 #21 O1 1 3 7 0 121.868 -2.542 0.013 -0.013 0.154 C3 C14 #21 C15 2 3 1 2 117.277 0.424 0.013 0.006 0.409 C15 C14 #21 C3 1 3 2 2 117.277 0.424 0.013 0.004 0.246 C14 C15 #22 H115 3 1 5 0 109.369 0.984 0.013 0.005 0.157 H115 C15 #22 C14 5 1 3 0 109.369 0.984 0.000 0.000 0.115 C14 C15 #22 H215 3 1 5 0 111.263 2.878 0.013 0.015 0.157 H215 C15 #22 C14 5 1 3 0 111.263 2.878 0.000 0.000 0.115 C14 C15 #22 H315 3 1 5 0 109.091 0.706 0.013 0.004 0.157 H315 C15 #22 C14 5 1 3 0 109.091 0.706 0.000 0.000 0.115 H115 C15 #22 H215 5 1 5 0 108.401 -0.435 0.000 0.000 0.115 H215 C15 #22 H115 5 1 5 0 108.401 -0.435 0.000 0.000 0.115 H115 C15 #22 H315 5 1 5 0 109.806 0.970 0.000 0.000 0.115 H315 C15 #22 H115 5 1 5 0 109.806 0.970 0.000 0.000 0.115 H215 C15 #22 H315 5 1 5 0 108.895 0.059 0.000 0.000 0.115 H315 C15 #22 H215 5 1 5 0 108.895 0.059 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1924 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #23 2 40 2 28 15.935 -0.028 -0.005 C1 N1 H1 C2 #9 2 40 28 2 -13.585 -0.020 -0.005 C2 N1 H1 C1 #8 2 40 28 2 14.739 -0.024 -0.005 O2 N3 O3 C13 #20 32 45 32 37 2.678 0.024 0.150 O2 N3 C13 O3 #4 32 45 37 32 -2.481 0.020 0.150 O3 N3 C13 O2 #3 32 45 37 32 2.476 0.020 0.150 S1 C1 N1 C5 #12 72 2 40 2 -0.546 0.000 0.020 S1 C1 C5 N1 #5 72 2 2 40 0.620 0.000 0.020 N1 C1 C5 S1 #1 40 2 2 72 -0.556 0.000 0.020 N1 C2 C3 C7 #14 40 2 2 1 0.900 0.000 0.020 N1 C2 C7 C3 #10 40 2 1 2 -0.881 0.000 0.020 C3 C2 C7 N1 #5 2 2 1 40 0.972 0.000 0.020 C2 C3 C4 C14 #21 2 2 1 3 2.143 0.003 0.026 C2 C3 C14 C4 #11 2 2 3 1 -2.129 0.003 0.026 C4 C3 C14 C2 #9 1 2 3 2 2.078 0.002 0.026 C1 C5 C4 C6 #13 2 2 1 4 -0.953 0.000 0.020 C1 C5 C6 C4 #11 2 2 4 1 0.975 0.000 0.020 C4 C5 C6 C1 #8 1 2 4 2 -0.909 0.000 0.020 C4 C8 C9 C13 #20 1 37 37 37 1.243 0.001 0.040 C4 C8 C13 C9 #16 1 37 37 37 -1.330 0.002 0.040 C9 C8 C13 C4 #11 37 37 37 1 1.225 0.001 0.040 C8 C9 C10 H9 #28 37 37 37 5 -0.788 0.000 0.015 C8 C9 H9 C10 #17 37 37 5 37 0.774 0.000 0.015 C10 C9 H9 C8 #15 37 37 5 37 -0.761 0.000 0.015 C9 C10 C11 H10 #29 37 37 37 5 -0.495 0.000 0.015 C9 C10 H10 C11 #18 37 37 5 37 0.491 0.000 0.015 C11 C10 H10 C9 #16 37 37 5 37 -0.495 0.000 0.015 C10 C11 C12 H11 #30 37 37 37 5 -0.127 0.000 0.015 C10 C11 H11 C12 #19 37 37 5 37 0.128 0.000 0.015 C12 C11 H11 C10 #17 37 37 5 37 -0.128 0.000 0.015 C11 C12 C13 H12 #31 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #20 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #18 37 37 5 37 0.000 0.000 0.015 N3 C13 C8 C12 #19 45 37 37 37 -0.780 0.000 0.035 N3 C13 C12 C8 #15 45 37 37 37 0.735 0.000 0.035 C8 C13 C12 N3 #7 37 37 37 45 -0.775 0.000 0.035 O1 C14 C3 C15 #22 7 3 2 1 1.977 0.012 0.138 O1 C14 C15 C3 #10 7 3 1 2 -1.999 0.012 0.138 C3 C14 C15 O1 #2 2 3 1 7 1.910 0.011 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0438 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #8 N1 #5 C2 72 2 40 2 0 168.462 0.148 0.000 3.700 0.000 S1 C1 #8 N1 #5 H1 72 2 40 28 0 5.528 0.034 0.000 3.700 0.000 S1 C1 #8 C5 #12 C4 72 2 2 1 0 179.873 0.000 0.000 12.000 0.000 S1 C1 #8 C5 #12 C6 72 2 2 4 0 -1.264 0.006 0.000 12.000 0.000 O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.133 2.123 0.362 1.978 0.000 O1 C14 #21 C3 #10 C4 7 3 2 1 1 103.281 1.506 -0.401 2.028 -0.318 O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.863 -0.159 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.589 -0.030 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.252 -0.830 0.659 -1.407 0.308 O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.766 1.018 0.000 1.800 0.000 O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.366 1.045 0.000 1.800 0.000 O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.030 0.930 0.000 1.800 0.000 O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.839 0.958 0.000 1.800 0.000 N1 C1 #8 C5 #12 C4 40 2 2 1 0 -0.826 0.002 0.000 12.000 0.000 N1 C1 #8 C5 #12 C6 40 2 2 4 0 178.037 0.014 0.000 12.000 0.000 N1 C2 #9 C3 #10 C4 40 2 2 1 0 1.559 0.009 0.000 12.000 0.000 N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.951 0.060 0.000 12.000 0.000 N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.719 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H27 40 2 1 5 0 178.030 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.473 0.000 0.000 0.000 0.000 N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.052 0.020 0.000 7.000 0.000 N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.438 0.005 0.000 7.000 0.000 N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.709 0.004 0.000 7.000 0.000 N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.253 0.003 0.000 7.000 0.000 C1 N1 #5 C2 #9 C3 2 40 2 2 0 10.636 0.126 0.000 3.700 0.000 C1 N1 #5 C2 #9 C7 2 40 2 1 0 -168.363 0.151 0.000 3.700 0.000 C1 C5 #12 C4 #11 C3 2 2 1 2 0 10.737 -0.755 -0.293 0.115 -0.508 C1 C5 #12 C4 #11 C8 2 2 1 37 0 -114.661 -0.637 0.000 0.000 -0.650 C1 C5 #12 C4 #11 H4 2 2 1 5 0 126.138 -0.686 0.501 -0.410 -0.535 C2 N1 #5 C1 #8 C5 2 40 2 2 0 -10.923 0.133 0.000 3.700 0.000 C2 C3 #10 C4 #11 C5 2 2 1 2 0 -11.145 -0.752 -0.293 0.115 -0.508 C2 C3 #10 C4 #11 C8 2 2 1 37 0 114.258 -0.635 0.000 0.000 -0.650 C2 C3 #10 C4 #11 H4 2 2 1 5 0 -125.337 -0.692 0.501 -0.410 -0.535 C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.643 1.030 -0.325 1.553 -0.487 C3 C2 #9 N1 #5 H1 2 2 40 28 0 172.101 0.049 0.000 3.756 -0.530 C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.199 -0.714 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.888 -0.034 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.609 -0.718 0.501 -0.410 -0.535 C3 C4 #11 C5 #12 C6 2 1 2 4 2 -168.203 0.000 0.000 0.000 0.000 C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.866 0.006 0.000 0.000 0.200 C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.646 0.196 0.000 0.000 0.200 C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.386 0.097 0.000 0.000 0.115 C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.660 0.097 0.000 0.000 0.115 C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.499 0.097 0.000 0.000 0.115 C4 C3 #10 C2 #9 C7 1 2 2 1 0 -179.547 0.001 -0.403 12.000 0.000 C4 C3 #10 C14 #21 C15 1 2 3 1 1 -78.943 1.956 0.136 1.798 0.630 C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.185 0.007 0.000 7.000 0.000 C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.906 0.002 0.000 7.000 0.000 C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.864 0.010 0.000 7.000 0.000 C5 C1 #8 N1 #5 H1 2 2 40 28 0 -173.857 0.029 0.000 3.756 -0.530 C5 C4 #11 C3 #10 C14 2 1 2 3 2 166.425 0.000 0.000 0.000 0.000 C5 C4 #11 C8 #15 C9 2 1 37 37 0 59.869 0.000 0.000 0.000 0.200 C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.619 0.200 0.000 0.000 0.200 C6 C5 #12 C4 #11 C8 4 2 1 37 2 66.399 0.000 0.000 0.000 0.000 C6 C5 #12 C4 #11 H4 4 2 1 5 2 -52.801 0.000 0.000 0.000 0.000 C7 C2 #9 N1 #5 H1 1 2 40 28 0 -6.897 0.053 0.000 3.700 0.000 C7 C2 #9 C3 #10 C14 1 2 2 3 0 2.943 0.032 0.000 12.000 0.000 C8 C4 #11 C3 #10 C14 37 1 2 3 2 -68.172 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000 C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.453 0.001 0.000 7.000 0.000 C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000 C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000 C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.257 0.003 0.000 -0.420 0.391 C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.646 0.001 0.000 7.000 0.000 C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.263 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.590 0.000 0.000 7.000 0.000 C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.423 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.919 0.000 0.000 7.000 0.000 C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.083 0.002 0.000 7.000 0.000 C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.690 0.000 0.000 7.000 0.000 C13 C8 #15 C4 #11 H4 37 37 1 5 0 -3.231 0.387 0.000 -0.420 0.391 C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.514 0.001 0.000 7.000 0.000 C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000 C14 C3 #10 C4 #11 H4 3 2 1 5 2 52.232 -0.004 0.000 0.000 -0.108 H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.348 0.000 0.000 7.000 0.000 H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.163 0.000 0.000 7.000 0.000 H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.228 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.9040 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.660 38.030 88.084 -50.054 -49.852 9.163 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 3.793 -0.067 0.033 -0.100 25.615 3.559 0.076 N2 #6 S1 #1 4.024 -0.069 0.339 -0.408 43.141 4.379 0.118 N3 #7 N2 #6 4.334 -0.057 0.022 -0.080 -38.274 3.962 0.072 C1 #8 N2 #6 3.570 0.017 0.329 -0.311 -1.916 4.055 0.068 C2 #9 S1 #1 3.989 -0.006 0.533 -0.539 2.237 4.478 0.127 C2 #9 O1 #2 3.134 0.359 0.876 -0.517 1.703 3.916 0.061 C3 #10 S1 #1 4.589 -0.124 0.093 -0.216 8.419 4.478 0.127 C3 #10 O2 #3 3.636 -0.038 0.185 -0.223 5.799 3.955 0.064 C3 #10 N3 #7 4.051 -0.069 0.085 -0.153 -9.092 4.115 0.069 C3 #10 C1 #8 2.859 3.161 4.765 -1.604 -0.530 4.193 0.068 C4 #11 S1 #1 4.206 -0.108 0.203 -0.311 -23.345 4.393 0.117 C4 #11 O1 #2 3.401 -0.027 0.223 -0.250 -17.272 3.747 0.067 C4 #11 O2 #3 3.018 0.454 1.064 -0.610 -23.633 3.795 0.069 C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.563 3.795 0.069 C4 #11 N1 #5 2.793 1.996 3.232 -1.236 -22.069 3.914 0.070 C4 #11 N2 #6 3.478 0.002 0.304 -0.302 -16.516 3.914 0.070 C4 #11 N3 #7 3.063 0.773 1.540 -0.767 30.467 3.984 0.070 C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.899 3.955 0.064 C5 #12 N3 #7 4.159 -0.069 0.060 -0.129 -5.238 4.115 0.069 C5 #12 C2 #9 2.850 3.261 4.897 -1.635 0.240 4.193 0.068 C6 #13 S1 #1 3.208 3.312 5.438 -2.127 -35.743 4.463 0.126 C6 #13 N1 #5 3.693 -0.037 0.206 -0.243 -19.649 4.032 0.068 C6 #13 N3 #7 4.146 -0.069 0.059 -0.128 35.320 4.093 0.070 C6 #13 C2 #9 4.275 -0.066 0.050 -0.116 -1.443 4.174 0.068 C6 #13 C3 #10 3.844 -0.042 0.190 -0.232 -3.896 4.174 0.068 C7 #14 S1 #1 5.021 -0.077 0.020 -0.097 -8.598 4.393 0.117 C7 #14 O1 #2 3.346 -0.006 0.272 -0.278 -7.703 3.747 0.067 C7 #14 C1 #8 3.771 -0.044 0.176 -0.221 0.450 4.075 0.067 C7 #14 C4 #11 3.928 -0.068 0.070 -0.138 3.633 3.938 0.068 C7 #14 C5 #12 4.337 -0.059 0.030 -0.088 -0.766 4.075 0.067 C8 #15 S1 #1 5.102 -0.085 0.023 -0.108 8.786 4.478 0.127 C8 #15 O1 #2 3.509 -0.010 0.238 -0.249 7.631 3.916 0.061 C8 #15 O2 #3 2.942 1.118 1.992 -0.874 6.212 3.955 0.064 C8 #15 O3 #4 3.491 0.012 0.303 -0.290 5.249 3.955 0.064 C8 #15 N1 #5 3.832 -0.058 0.139 -0.196 7.365 4.055 0.068 C8 #15 N2 #6 3.805 -0.054 0.151 -0.206 6.886 4.055 0.068 C8 #15 C1 #8 3.548 0.121 0.523 -0.402 -0.497 4.193 0.068 C8 #15 C2 #9 3.523 0.146 0.567 -0.421 0.382 4.193 0.068 C8 #15 C6 #13 3.098 1.206 2.138 -0.932 -5.586 4.174 0.068 C9 #16 S1 #1 5.067 -0.087 0.025 -0.113 9.248 4.478 0.127 C9 #16 O1 #2 3.932 -0.061 0.058 -0.119 7.131 3.916 0.061 C9 #16 O2 #3 4.278 -0.054 0.023 -0.077 5.985 3.955 0.064 C9 #16 N1 #5 3.852 -0.060 0.130 -0.190 7.660 4.055 0.068 C9 #16 N2 #6 4.461 -0.053 0.020 -0.073 6.151 4.055 0.068 C9 #16 N3 #7 3.768 -0.037 0.209 -0.246 -8.874 4.115 0.069 C9 #16 C1 #8 3.697 0.015 0.323 -0.308 -0.665 4.193 0.068 C9 #16 C2 #9 3.725 0.002 0.295 -0.293 0.504 4.193 0.068 C9 #16 C3 #10 3.123 1.158 2.072 -0.914 1.458 4.193 0.068 C9 #16 C5 #12 3.070 1.433 2.452 -1.019 0.877 4.193 0.068 C9 #16 C6 #13 3.720 -0.003 0.284 -0.287 -6.502 4.174 0.068 C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.532 4.115 0.069 C10 #17 C3 #10 4.426 -0.061 0.034 -0.095 1.378 4.193 0.068 C10 #17 C4 #11 3.840 -0.055 0.141 -0.196 -4.032 4.075 0.067 C10 #17 C5 #12 4.366 -0.064 0.040 -0.104 0.826 4.193 0.068 C10 #17 C6 #13 4.771 -0.044 0.012 -0.056 -5.084 4.174 0.068 C11 #18 O3 #4 4.168 -0.059 0.033 -0.091 6.141 3.955 0.064 C11 #18 N3 #7 3.724 -0.025 0.241 -0.265 -8.978 4.115 0.069 C11 #18 C4 #11 4.377 -0.057 0.026 -0.083 -4.725 4.075 0.067 C11 #18 C8 #15 2.841 3.367 5.035 -1.669 1.854 4.193 0.068 C12 #19 O2 #3 3.412 0.060 0.397 -0.337 5.612 3.955 0.064 C12 #19 O3 #4 2.816 1.885 3.039 -1.155 6.778 3.955 0.064 C12 #19 C3 #10 4.793 -0.045 0.012 -0.056 1.273 4.193 0.068 C12 #19 C4 #11 3.898 -0.061 0.117 -0.178 -3.973 4.075 0.067 C12 #19 C5 #12 4.800 -0.044 0.012 -0.056 0.752 4.193 0.068 C12 #19 C9 #16 2.785 4.095 5.988 -1.893 1.977 4.193 0.068 C13 #20 O1 #2 4.041 -0.058 0.041 -0.099 -6.153 3.916 0.061 C13 #20 N2 #6 4.181 -0.065 0.046 -0.111 -5.816 4.055 0.068 C13 #20 C1 #8 4.831 -0.043 0.011 -0.054 0.452 4.193 0.068 C13 #20 C2 #9 4.785 -0.045 0.012 -0.057 -0.349 4.193 0.068 C13 #20 C3 #10 3.612 0.067 0.425 -0.358 -1.120 4.193 0.068 C13 #20 C5 #12 3.653 0.039 0.372 -0.333 -0.655 4.193 0.068 C13 #20 C6 #13 3.817 -0.035 0.207 -0.243 5.620 4.174 0.068 C13 #20 C10 #17 2.783 4.118 6.018 -1.900 -1.754 4.193 0.068 C14 #21 O2 #3 3.270 0.087 0.464 -0.377 -25.725 3.823 0.068 C14 #21 N1 #5 3.711 -0.058 0.147 -0.205 -19.651 3.938 0.070 C14 #21 N3 #7 4.006 -0.070 0.070 -0.140 36.724 4.006 0.070 C14 #21 C1 #8 4.332 -0.060 0.032 -0.093 1.874 4.095 0.067 C14 #21 C5 #12 3.910 -0.061 0.120 -0.181 -2.277 4.095 0.067 C14 #21 C7 #14 2.976 1.032 1.895 -0.863 5.626 3.961 0.068 C14 #21 C8 #15 3.168 0.678 1.385 -0.707 -5.493 4.095 0.067 C14 #21 C9 #16 3.890 -0.059 0.128 -0.187 -6.253 4.095 0.067 C14 #21 C13 #20 3.827 -0.051 0.157 -0.208 5.634 4.095 0.067 C15 #22 O2 #3 3.191 0.145 0.571 -0.426 -3.250 3.795 0.069 C15 #22 N3 #7 4.253 -0.061 0.030 -0.091 4.270 3.984 0.070 C15 #22 C2 #9 3.430 0.137 0.545 -0.408 -0.167 4.075 0.067 C15 #22 C4 #11 3.354 0.100 0.485 -0.385 1.874 3.938 0.068 C15 #22 C5 #12 4.599 -0.046 0.014 -0.060 -0.319 4.075 0.067 C15 #22 C7 #14 3.803 -0.065 0.106 -0.170 0.727 3.938 0.068 C15 #22 C8 #15 4.181 -0.065 0.048 -0.112 -0.687 4.075 0.067 C15 #22 C13 #20 4.570 -0.048 0.015 -0.063 0.583 4.075 0.067 H1 #23 S1 #1 2.577 0.006 0.132 -0.126 -36.031 2.924 0.028 H1 #23 C3 #10 3.263 -0.029 0.053 -0.082 -3.723 3.403 0.031 H1 #23 C5 #12 3.207 -0.026 0.066 -0.092 -2.239 3.403 0.031 H1 #23 C7 #14 2.596 0.230 0.529 -0.299 5.203 3.276 0.033 H4 #24 O2 #3 2.358 1.215 1.904 -0.689 0.000 3.368 0.034 H4 #24 O3 #4 3.551 -0.031 0.017 -0.049 0.000 3.368 0.034 H4 #24 N1 #5 3.569 -0.030 0.029 -0.059 0.000 3.563 0.030 H4 #24 N2 #6 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H4 #24 N3 #7 2.616 0.794 1.286 -0.492 0.000 3.667 0.028 H4 #24 C1 #8 3.202 0.047 0.195 -0.148 0.000 3.793 0.025 H4 #24 C2 #9 3.199 0.048 0.197 -0.149 0.000 3.793 0.025 H4 #24 C6 #13 2.659 0.798 1.270 -0.472 0.000 3.763 0.025 H4 #24 C9 #16 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025 H4 #24 C13 #20 2.731 0.634 1.045 -0.411 0.000 3.793 0.025 H4 #24 C14 #21 2.744 0.390 0.727 -0.338 0.000 3.633 0.027 H4 #24 C15 #22 3.014 0.066 0.244 -0.178 0.000 3.599 0.028 H17 #25 N1 #5 2.720 0.364 0.706 -0.342 0.000 3.563 0.030 H17 #25 C1 #8 3.996 -0.022 0.013 -0.035 0.000 3.793 0.025 H17 #25 C3 #10 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H17 #25 C14 #21 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027 H17 #25 H1 #23 2.576 -0.013 0.058 -0.072 0.000 2.792 0.021 H27 #26 O1 #2 2.740 0.090 0.323 -0.233 0.000 3.280 0.036 H27 #26 N1 #5 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030 H27 #26 C3 #10 2.724 0.652 1.070 -0.418 0.000 3.793 0.025 H27 #26 C14 #21 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H27 #26 C15 #22 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H37 #27 N1 #5 2.745 0.320 0.642 -0.322 0.000 3.563 0.030 H37 #27 C3 #10 3.234 0.035 0.174 -0.139 0.000 3.793 0.025 H37 #27 C14 #21 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027 H37 #27 H1 #23 2.692 -0.020 0.034 -0.054 0.000 2.792 0.021 H9 #28 S1 #1 4.384 -0.035 0.020 -0.055 -10.672 4.182 0.037 H9 #28 N1 #5 3.117 0.013 0.155 -0.142 -9.437 3.563 0.030 H9 #28 C1 #8 3.122 0.085 0.260 -0.174 0.785 3.793 0.025 H9 #28 C2 #9 3.195 0.050 0.199 -0.150 -0.586 3.793 0.025 H9 #28 C3 #10 3.005 0.172 0.395 -0.223 -2.019 3.793 0.025 H9 #28 C4 #11 2.721 0.392 0.736 -0.343 5.661 3.599 0.028 H9 #28 C5 #12 2.910 0.281 0.554 -0.274 -1.232 3.793 0.025 H9 #28 C6 #13 3.794 -0.025 0.023 -0.048 6.377 3.763 0.025 H9 #28 C11 #18 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H9 #28 C12 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H9 #28 C13 #20 3.404 -0.005 0.095 -0.099 1.439 3.793 0.025 H10 #29 C8 #15 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025 H10 #29 C12 #19 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H10 #29 C13 #20 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025 H10 #29 H9 #28 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H11 #30 C8 #15 3.928 -0.023 0.016 -0.039 -1.797 3.793 0.025 H11 #30 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #30 C13 #20 3.412 -0.006 0.092 -0.098 1.435 3.793 0.025 H11 #30 H10 #29 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H12 #31 O2 #3 3.649 -0.029 0.012 -0.041 -7.003 3.368 0.034 H12 #31 O3 #4 2.621 0.318 0.668 -0.350 -9.696 3.368 0.034 H12 #31 N3 #7 2.635 0.731 1.201 -0.469 12.619 3.667 0.028 H12 #31 C8 #15 3.444 -0.010 0.082 -0.092 -1.534 3.793 0.025 H12 #31 C9 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H12 #31 C10 #17 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H12 #31 H11 #30 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H115 #32 O1 #2 2.649 0.182 0.471 -0.290 0.000 3.280 0.036 H115 #32 O2 #3 2.793 0.102 0.335 -0.233 0.000 3.368 0.034 H115 #32 N3 #7 3.962 -0.023 0.010 -0.033 0.000 3.667 0.028 H115 #32 C3 #10 3.349 0.004 0.115 -0.111 0.000 3.793 0.025 H215 #33 O1 #2 3.272 -0.036 0.037 -0.073 0.000 3.280 0.036 H215 #33 O2 #3 3.073 -0.017 0.108 -0.125 0.000 3.368 0.034 H215 #33 C2 #9 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025 H215 #33 C3 #10 2.617 1.013 1.552 -0.539 0.000 3.793 0.025 H215 #33 C4 #11 3.076 0.037 0.192 -0.156 0.000 3.599 0.028 H215 #33 H4 #24 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H315 #34 O1 #2 2.801 0.049 0.250 -0.202 0.000 3.280 0.036 H315 #34 C2 #9 3.677 -0.024 0.036 -0.060 0.000 3.793 0.025 H315 #34 C3 #10 3.153 0.068 0.232 -0.163 0.000 3.793 0.025 H315 #34 C7 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H315 #34 H27 #26 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAKCEX RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37 C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.053 C9 #9 0.134 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.83065 Bond Stretching 2.40094 Angle Bending 5.29513 Out-of-Plane Bending 0.00000 Stretch-Bend 0.61524 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 52.41234 vdW Attraction -24.14706 Net vdW 28.26528 Electrostatic -29.74593 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 66 0 1.378 1.368 0.010 0.029 3.874 N1 #1 C9 #9 66 63 0 1.314 1.313 0.001 0.000 8.326 N2 #2 N3 #3 66 65 0 1.329 1.323 0.006 0.020 7.243 N3 #3 N4 #4 65 39 0 1.339 1.339 0.000 0.000 5.513 N4 #4 N5 #5 39 9 1 1.354 1.337 0.017 0.092 4.685 N4 #4 C9 #9 39 63 0 1.373 1.364 0.009 0.033 6.301 N5 #5 C6 #6 9 3 0 1.302 1.290 0.012 0.098 10.077 C6 #6 C7 #7 3 37 1 1.507 1.457 0.050 0.733 4.488 C6 #6 N14 #14 3 9 1 1.373 1.364 0.009 0.036 6.273 C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.331 5.573 C7 #7 C10 #10 37 37 0 1.398 1.374 0.024 0.225 5.573 C8 #8 C9 #9 37 63 1 1.439 1.436 0.003 0.003 5.178 C8 #8 C13 #13 37 37 0 1.395 1.374 0.021 0.176 5.573 C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.205 5.573 C10 #10 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 C12 #12 37 37 0 1.397 1.374 0.023 0.207 5.573 C11 #11 H3 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.181 5.573 C12 #12 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 C13 #13 H1 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 N14 #14 N15 #15 9 53 0 1.244 1.242 0.002 0.003 7.291 N15 #15 N16 #16 53 47 0 1.140 1.140 0.000 0.000 12.192 TOTAL BOND STRAIN ENERGY = 2.4009 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C9 66 66 63 0 105.296 106.735 -1.439 0.064 1.406 N1 N2 #2 N3 66 66 65 0 111.335 111.306 0.029 0.000 1.932 N2 N3 #3 N4 66 65 39 0 105.380 106.360 -0.980 0.034 1.589 N3 N4 #4 N5 65 39 9 1 122.950 122.487 0.463 0.005 1.170 N3 N4 #4 C9 65 39 63 0 109.093 112.087 -2.994 0.258 1.284 N5 N4 #4 C9 9 39 63 1 127.957 127.725 0.232 0.001 0.981 N4 N5 #5 C6 39 9 3 1 114.558 108.538 6.020 1.062 1.396 N5 C6 #6 C7 9 3 37 1 124.849 119.569 5.280 0.587 0.997 N5 C6 #6 N14 9 3 9 1 120.276 120.094 0.182 0.001 1.119 C7 C6 #6 N14 37 3 9 2 114.875 114.740 0.135 0.000 1.060 C6 C7 #7 C8 3 37 37 1 117.408 114.475 2.933 0.147 0.798 C6 C7 #7 C10 3 37 37 1 122.664 114.475 8.189 1.106 0.798 C8 C7 #7 C10 37 37 37 0 119.928 119.977 -0.049 0.000 0.669 C7 C8 #8 C9 37 37 63 1 116.551 120.190 -3.639 0.266 0.894 C7 C8 #8 C13 37 37 37 0 120.381 119.977 0.404 0.002 0.669 C9 C8 #8 C13 63 37 37 1 123.068 120.190 2.878 0.159 0.894 N1 C9 #9 N4 66 63 39 0 108.895 110.865 -1.970 0.087 1.012 N1 C9 #9 C8 66 63 37 1 132.427 128.130 4.297 0.342 0.871 N4 C9 #9 C8 39 63 37 1 118.678 123.481 -4.803 0.488 0.934 C7 C10 #10 C11 37 37 37 0 119.554 119.977 -0.423 0.003 0.669 C7 C10 #10 H4 37 37 5 0 121.247 120.571 0.676 0.006 0.563 C11 C10 #10 H4 37 37 5 0 119.199 120.571 -1.372 0.023 0.563 C10 C11 #11 C12 37 37 37 0 120.344 119.977 0.367 0.002 0.669 C10 C11 #11 H3 37 37 5 0 119.899 120.571 -0.672 0.006 0.563 C12 C11 #11 H3 37 37 5 0 119.757 120.571 -0.814 0.008 0.563 C11 C12 #12 C13 37 37 37 0 120.284 119.977 0.307 0.001 0.669 C11 C12 #12 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563 C13 C12 #12 H2 37 37 5 0 119.833 120.571 -0.738 0.007 0.563 C8 C13 #13 C12 37 37 37 0 119.509 119.977 -0.468 0.003 0.669 C8 C13 #13 H1 37 37 5 0 120.620 120.571 0.049 0.000 0.563 C12 C13 #13 H1 37 37 5 0 119.870 120.571 -0.701 0.006 0.563 C6 N14 #14 N15 3 9 53 1 114.888 110.578 4.310 0.534 1.351 N14 N15 #15 N16 9 53 47 0 177.640 180.000 -2.360 0.079 0.649 TOTAL ANGLE STRAIN ENERGY = 5.2951 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C9 66 66 63 0 105.296 -1.439 0.010 -0.003 0.077 C9 N1 #1 N2 63 66 66 0 105.296 -1.439 0.001 0.000 0.234 N1 N2 #2 N3 66 66 65 0 111.335 0.029 0.010 0.000 0.101 N3 N2 #2 N1 65 66 66 0 111.335 0.029 0.006 0.000 0.199 N2 N3 #3 N4 66 65 39 0 105.380 -0.980 0.006 -0.004 0.258 N4 N3 #3 N2 39 65 66 0 105.380 -0.980 0.000 0.000 0.397 N3 N4 #4 N5 65 39 9 1 122.950 0.463 0.000 0.000 0.300 N5 N4 #4 N3 9 39 65 1 122.950 0.463 0.017 0.006 0.300 N3 N4 #4 C9 65 39 63 0 109.093 -2.994 0.000 0.002 0.506 C9 N4 #4 N3 63 39 65 0 109.093 -2.994 0.009 -0.048 0.741 N5 N4 #4 C9 9 39 63 1 127.957 0.232 0.017 0.003 0.300 C9 N4 #4 N5 63 39 9 1 127.957 0.232 0.009 0.002 0.300 N4 N5 #5 C6 39 9 3 2 114.558 6.020 0.017 0.076 0.300 C6 N5 #5 N4 3 9 39 2 114.558 6.020 0.012 0.053 0.300 N5 C6 #6 C7 9 3 37 2 124.849 5.280 0.012 0.047 0.300 C7 C6 #6 N5 37 3 9 2 124.849 5.280 0.050 0.199 0.300 N5 C6 #6 N14 9 3 9 1 120.276 0.182 0.012 0.002 0.300 N14 C6 #6 N5 9 3 9 1 120.276 0.182 0.009 0.001 0.300 C7 C6 #6 N14 37 3 9 3 114.875 0.135 0.050 0.005 0.300 N14 C6 #6 C7 9 3 37 3 114.875 0.135 0.009 0.001 0.300 C6 C7 #7 C8 3 37 37 1 117.408 2.933 0.050 0.066 0.179 C8 C7 #7 C6 37 37 3 1 117.408 2.933 0.030 0.047 0.217 C6 C7 #7 C10 3 37 37 1 122.664 8.189 0.050 0.184 0.179 C10 C7 #7 C6 37 37 3 1 122.664 8.189 0.024 0.108 0.217 C8 C7 #7 C10 37 37 37 0 119.928 -0.049 0.030 0.002 -0.411 C10 C7 #7 C8 37 37 37 0 119.928 -0.049 0.024 0.001 -0.411 C7 C8 #8 C9 37 37 63 2 116.551 -3.639 0.030 -0.081 0.300 C9 C8 #8 C7 63 37 37 2 116.551 -3.639 0.003 -0.008 0.300 C7 C8 #8 C13 37 37 37 0 120.381 0.404 0.030 -0.012 -0.411 C13 C8 #8 C7 37 37 37 0 120.381 0.404 0.021 -0.009 -0.411 C9 C8 #8 C13 63 37 37 2 123.068 2.878 0.003 0.006 0.300 C13 C8 #8 C9 37 37 63 2 123.068 2.878 0.021 0.046 0.300 N1 C9 #9 N4 66 63 39 0 108.895 -1.970 0.001 -0.001 0.525 N4 C9 #9 N1 39 63 66 0 108.895 -1.970 0.009 -0.019 0.436 N1 C9 #9 C8 66 63 37 1 132.427 4.297 0.001 0.002 0.300 C8 C9 #9 N1 37 63 66 1 132.427 4.297 0.003 0.010 0.300 N4 C9 #9 C8 39 63 37 1 118.678 -4.803 0.009 -0.031 0.300 C8 C9 #9 N4 37 63 39 1 118.678 -4.803 0.003 -0.011 0.300 C7 C10 #10 C11 37 37 37 0 119.554 -0.423 0.024 0.011 -0.411 C11 C10 #10 C7 37 37 37 0 119.554 -0.423 0.023 0.010 -0.411 C7 C10 #10 H4 37 37 5 0 121.247 0.676 0.024 0.010 0.250 H4 C10 #10 C7 5 37 37 0 121.247 0.676 0.003 0.002 0.279 C11 C10 #10 H4 37 37 5 0 119.199 -1.372 0.023 -0.020 0.250 H4 C10 #10 C11 5 37 37 0 119.199 -1.372 0.003 -0.003 0.279 C10 C11 #11 C12 37 37 37 0 120.344 0.367 0.023 -0.009 -0.411 C12 C11 #11 C10 37 37 37 0 120.344 0.367 0.023 -0.009 -0.411 C10 C11 #11 H3 37 37 5 0 119.899 -0.672 0.023 -0.010 0.250 H3 C11 #11 C10 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279 C12 C11 #11 H3 37 37 5 0 119.757 -0.814 0.023 -0.012 0.250 H3 C11 #11 C12 5 37 37 0 119.757 -0.814 0.004 -0.003 0.279 C11 C12 #12 C13 37 37 37 0 120.284 0.307 0.023 -0.007 -0.411 C13 C12 #12 C11 37 37 37 0 120.284 0.307 0.022 -0.007 -0.411 C11 C12 #12 H2 37 37 5 0 119.884 -0.687 0.023 -0.010 0.250 H2 C12 #12 C11 5 37 37 0 119.884 -0.687 0.004 -0.002 0.279 C13 C12 #12 H2 37 37 5 0 119.833 -0.738 0.022 -0.010 0.250 H2 C12 #12 C13 5 37 37 0 119.833 -0.738 0.004 -0.002 0.279 C8 C13 #13 C12 37 37 37 0 119.509 -0.468 0.021 0.010 -0.411 C12 C13 #13 C8 37 37 37 0 119.509 -0.468 0.022 0.010 -0.411 C8 C13 #13 H1 37 37 5 0 120.620 0.049 0.021 0.001 0.250 H1 C13 #13 C8 5 37 37 0 120.620 0.049 0.005 0.000 0.279 C12 C13 #13 H1 37 37 5 0 119.870 -0.701 0.022 -0.010 0.250 H1 C13 #13 C12 5 37 37 0 119.870 -0.701 0.005 -0.002 0.279 C6 N14 #14 N15 3 9 53 1 114.888 4.310 0.009 0.029 0.300 N15 N14 #14 C6 53 9 3 1 114.888 4.310 0.002 0.007 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6152 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C9 #9 65 39 9 63 0.000 0.000 0.020 N3 N4 C9 N5 #5 65 39 63 9 0.000 0.000 0.020 N5 N4 C9 N3 #3 9 39 63 65 0.000 0.000 0.020 N5 C6 C7 N14 #14 9 3 37 9 0.000 0.000 0.130 N5 C6 N14 C7 #7 9 3 9 37 0.000 0.000 0.130 C7 C6 N14 N5 #5 37 3 9 9 0.000 0.000 0.130 C6 C7 C8 C10 #10 3 37 37 37 0.000 0.000 0.027 C6 C7 C10 C8 #8 3 37 37 37 0.000 0.000 0.027 C8 C7 C10 C6 #6 37 37 37 3 0.000 0.000 0.027 C7 C8 C9 C13 #13 37 37 63 37 0.000 0.000 0.035 C7 C8 C13 C9 #9 37 37 37 63 0.000 0.000 0.035 C9 C8 C13 C7 #7 63 37 37 37 0.000 0.000 0.035 N1 C9 N4 C8 #8 66 63 39 37 0.000 0.000 0.050 N1 C9 C8 N4 #4 66 63 37 39 0.000 0.000 0.050 N4 C9 C8 N1 #1 39 63 37 66 0.000 0.000 0.050 C7 C10 C11 H4 #20 37 37 37 5 0.000 0.000 0.015 C7 C10 H4 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C10 H4 C7 #7 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H3 #19 37 37 37 5 0.000 0.000 0.015 C10 C11 H3 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C11 H3 C10 #10 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H2 #18 37 37 37 5 0.000 0.000 0.015 C11 C12 H2 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H2 C11 #11 37 37 5 37 0.000 0.000 0.015 C8 C13 C12 H1 #17 37 37 37 5 0.000 0.000 0.015 C8 C13 H1 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C13 H1 C8 #8 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.001 0.000 0.000 7.000 0.000 N1 C9 #9 N4 #4 N3 66 63 39 65 0 -0.002 0.000 0.000 4.000 0.000 N1 C9 #9 N4 #4 N5 66 63 39 9 0 -180.000 0.000 0.000 4.000 0.000 N1 C9 #9 C8 #8 C7 66 63 37 37 1 179.999 0.000 0.000 1.800 0.000 N1 C9 #9 C8 #8 C13 66 63 37 37 1 -0.005 0.000 0.000 1.800 0.000 N2 N1 #1 C9 #9 N4 66 66 63 39 0 0.002 0.000 0.000 7.000 0.000 N2 N1 #1 C9 #9 C8 66 66 63 37 0 -179.995 0.000 0.000 7.000 0.000 N2 N3 #3 N4 #4 N5 66 65 39 9 0 179.999 0.000 0.000 4.000 0.000 N2 N3 #3 N4 #4 C9 66 65 39 63 0 0.001 0.000 0.000 4.000 0.000 N3 N2 #2 N1 #1 C9 65 66 66 63 0 -0.002 0.000 0.000 7.000 0.000 N3 N4 #4 N5 #5 C6 65 39 9 3 1 -179.997 0.000 0.000 6.000 0.000 N3 N4 #4 C9 #9 C8 65 39 63 37 0 179.996 0.000 0.000 4.000 0.000 N4 N5 #5 C6 #6 C7 39 9 3 37 0 0.000 0.000 0.000 16.000 0.000 N4 N5 #5 C6 #6 N14 39 9 3 9 0 180.000 0.000 0.000 16.000 0.000 N4 C9 #9 C8 #8 C7 39 63 37 37 1 0.002 0.000 0.000 1.800 0.000 N4 C9 #9 C8 #8 C13 39 63 37 37 1 179.997 0.000 0.000 1.800 0.000 N5 N4 #4 C9 #9 C8 9 39 63 37 0 -0.002 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 9 3 37 37 1 0.000 0.000 0.000 2.500 0.000 N5 C6 #6 C7 #7 C10 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000 N5 C6 #6 N14 #14 N15 9 3 9 53 1 0.001 0.000 0.000 1.800 0.000 C6 N5 #5 N4 #4 C9 3 9 39 63 1 0.000 0.000 0.000 6.000 0.000 C6 C7 #7 C8 #8 C9 3 37 37 63 0 -0.001 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C13 3 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C6 C7 #7 C10 #10 C11 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C6 C7 #7 C10 #10 H4 3 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 C7 C6 #6 N14 #14 N15 37 3 9 53 1 -179.999 0.000 0.000 1.800 0.000 C7 C8 #8 C13 #13 C12 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C7 C8 #8 C13 #13 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C7 C10 #10 C11 #11 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 N14 37 37 3 9 1 -180.000 0.000 0.000 2.500 0.000 C8 C7 #7 C10 #10 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C8 C7 #7 C10 #10 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 H2 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 C10 63 37 37 37 0 179.997 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 C12 63 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 H1 63 37 37 5 0 0.005 0.000 0.000 7.000 0.000 C10 C7 #7 C6 #6 N14 37 37 3 9 1 0.002 0.000 0.000 2.500 0.000 C10 C7 #7 C8 #8 C13 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 H1 C13 #13 C12 #12 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H2 C12 #12 C11 #11 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C11 #11 C10 #10 H4 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -1.481 28.265 52.412 -24.147 -29.746 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.501 -0.060 0.148 -0.208 15.460 3.709 0.071 N5 #5 N2 #2 3.426 -0.046 0.194 -0.240 0.000 3.709 0.071 C6 #6 N1 #1 4.016 -0.061 0.035 -0.097 -15.872 3.823 0.067 C6 #6 N2 #2 4.332 -0.046 0.013 -0.059 0.000 3.823 0.067 C6 #6 N3 #3 3.493 0.004 0.309 -0.304 -16.888 3.938 0.070 C7 #7 N1 #1 3.697 -0.048 0.147 -0.195 -1.937 3.955 0.063 C7 #7 N2 #2 4.474 -0.043 0.013 -0.056 0.000 3.955 0.063 C7 #7 N3 #3 4.054 -0.068 0.068 -0.136 -2.915 4.055 0.068 C7 #7 N4 #4 2.726 4.079 5.978 -1.899 5.968 4.095 0.069 C8 #8 N2 #2 3.568 -0.019 0.227 -0.246 0.000 3.955 0.063 C8 #8 N3 #3 3.556 0.026 0.345 -0.320 -1.530 4.055 0.068 C8 #8 N5 #5 2.902 1.633 2.715 -1.082 -2.915 4.015 0.066 C9 #9 C6 #6 2.741 3.751 5.530 -1.780 6.847 4.095 0.067 C10 #10 N4 #4 4.123 -0.069 0.063 -0.132 -9.210 4.095 0.069 C10 #10 N5 #5 3.752 -0.051 0.156 -0.207 6.407 4.015 0.066 C10 #10 C9 #9 3.712 0.008 0.308 -0.300 -1.326 4.193 0.068 C11 #11 C6 #6 3.819 -0.050 0.161 -0.211 -5.550 4.095 0.067 C11 #11 C8 #8 2.788 4.059 5.941 -1.882 -0.698 4.193 0.068 C11 #11 C9 #9 4.225 -0.068 0.062 -0.129 -1.555 4.193 0.068 C12 #12 N1 #1 4.481 -0.043 0.012 -0.055 3.717 3.955 0.063 C12 #12 C6 #6 4.299 -0.062 0.036 -0.097 -6.584 4.095 0.067 C12 #12 C7 #7 2.793 3.988 5.848 -1.860 -1.133 4.193 0.068 C12 #12 C9 #9 3.753 -0.010 0.270 -0.279 -1.311 4.193 0.068 C13 #13 N1 #1 3.093 0.542 1.162 -0.620 4.019 3.955 0.063 C13 #13 N2 #2 4.392 -0.047 0.016 -0.063 0.000 3.955 0.063 C13 #13 N4 #4 3.716 -0.028 0.232 -0.260 -7.654 4.095 0.069 C13 #13 N5 #5 4.298 -0.057 0.028 -0.085 7.470 4.015 0.066 C13 #13 C6 #6 3.784 -0.044 0.181 -0.224 -5.601 4.095 0.067 C13 #13 C10 #10 2.807 3.796 5.598 -1.802 1.961 4.193 0.068 N14 #14 N4 #4 3.518 -0.024 0.251 -0.275 -28.483 3.892 0.071 N14 #14 C8 #8 3.697 -0.040 0.187 -0.228 -1.863 4.015 0.066 N14 #14 C9 #9 4.112 -0.065 0.049 -0.113 -5.633 4.015 0.066 N14 #14 C10 #10 2.840 2.093 3.335 -1.242 6.837 4.015 0.066 N14 #14 C11 #11 4.237 -0.060 0.033 -0.093 6.146 4.015 0.066 N15 #15 N4 #4 3.903 -0.072 0.081 -0.153 44.593 3.938 0.072 N15 #15 N5 #5 2.553 4.315 6.314 -1.999 -42.913 3.841 0.072 N15 #15 C7 #7 3.554 0.026 0.347 -0.320 4.097 4.055 0.068 N15 #15 C8 #8 4.692 -0.042 0.010 -0.052 2.553 4.055 0.068 N15 #15 C10 #10 4.084 -0.068 0.062 -0.130 -8.288 4.055 0.068 N16 #16 N4 #4 4.570 -0.044 0.010 -0.054 -20.520 3.938 0.072 N16 #16 N5 #5 3.239 0.140 0.576 -0.436 24.354 3.841 0.072 N16 #16 C6 #6 3.231 0.258 0.762 -0.504 -16.143 3.938 0.070 N16 #16 C7 #7 4.652 -0.044 0.011 -0.055 -2.253 4.055 0.068 H1 #17 N1 #1 2.857 0.055 0.251 -0.196 -5.793 3.368 0.034 H1 #17 C7 #7 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025 H1 #17 C9 #9 2.748 0.588 0.983 -0.395 1.782 3.793 0.025 H1 #17 C10 #10 3.896 -0.024 0.017 -0.041 -1.894 3.793 0.025 H1 #17 C11 #11 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H2 #18 C7 #7 3.881 -0.024 0.018 -0.042 1.092 3.793 0.025 H2 #18 C8 #8 3.398 -0.004 0.097 -0.101 0.574 3.793 0.025 H2 #18 C10 #10 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #18 H1 #17 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H3 #19 C7 #7 3.403 -0.005 0.095 -0.100 0.933 3.793 0.025 H3 #19 C8 #8 3.876 -0.024 0.019 -0.043 0.672 3.793 0.025 H3 #19 C13 #13 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #19 H2 #18 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H4 #20 C6 #6 2.796 0.300 0.599 -0.299 7.544 3.633 0.027 H4 #20 C8 #8 3.420 -0.007 0.089 -0.097 0.571 3.793 0.025 H4 #20 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #20 C13 #13 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025 H4 #20 N14 #14 2.530 0.740 1.238 -0.498 -10.212 3.489 0.031 H4 #20 N15 #15 3.718 -0.028 0.017 -0.045 9.094 3.563 0.030 H4 #20 H3 #19 2.470 0.060 0.202 -0.143 2.224 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAKDOI RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 25 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37 CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66 N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6 S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5 H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5 H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513 C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150 C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150 CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227 N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650 S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150 H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000 N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000 S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000 H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.07023 Bond Stretching 5.50707 Angle Bending 13.17012 Out-of-Plane Bending -0.42496 Stretch-Bend 0.61558 Bond Torsion Rotatable Bonds 6.10616 Ring Bonds 3.66586 Total Torsion 9.77201 Nonbonded vdW Repulsion 95.60110 vdW Attraction -50.67156 Net vdW 44.92954 Electrostatic -21.49913 RMS gradient = 3.41E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 37 1 1.486 1.457 0.029 0.251 4.488 C1 #1 N1 #18 3 10 0 1.379 1.369 0.010 0.044 5.829 C1 #1 O1 #22 3 7 0 1.225 1.222 0.003 0.009 12.950 C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573 C2 #2 C7 #7 37 37 0 1.405 1.374 0.031 0.369 5.573 C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.188 5.573 C3 #3 H3 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.152 5.573 C4 #4 H4 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.187 5.573 C5 #5 CL1 #17 37 12 0 1.720 1.721 -0.001 0.000 3.378 C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.353 5.573 C6 #6 H6 #28 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 37 1 0 1.520 1.486 0.034 0.377 4.957 C8 #8 C9 #9 1 1 0 1.531 1.508 0.023 0.151 4.258 C8 #8 N2 #19 1 40 0 1.485 1.446 0.039 0.500 4.922 C8 #8 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 C10 #10 1 3 0 1.496 1.492 0.004 0.006 4.190 C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #9 H92 #31 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #10 O2 #23 3 7 0 1.219 1.222 -0.003 0.007 12.950 C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.025 5.801 C11 #11 C12 #12 37 37 0 1.406 1.374 0.032 0.382 5.573 C11 #11 C16 #16 37 37 0 1.410 1.374 0.036 0.472 5.573 C11 #11 N2 #19 37 40 0 1.417 1.398 0.019 0.158 6.168 C12 #12 C13 #13 37 37 0 1.403 1.374 0.029 0.318 5.573 C12 #12 H12 #32 37 5 0 1.089 1.084 0.005 0.008 5.306 C13 #13 C14 #14 37 63 0 1.397 1.372 0.025 0.257 6.095 C13 #13 H13 #33 37 5 0 1.085 1.084 0.001 0.001 5.306 C14 #14 C15 #15 63 64 0 1.395 1.377 0.018 0.157 7.118 C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.006 3.589 C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.475 6.161 C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.147 4.456 C16 #16 H16 #34 37 5 0 1.085 1.084 0.001 0.000 5.306 N1 #18 N2 #19 10 40 0 1.407 1.382 0.025 0.165 3.841 N1 #18 H10 #35 10 28 0 1.016 1.015 0.001 0.000 6.663 N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243 N4 #21 S1 #25 65 44 0 1.670 1.684 -0.014 0.046 3.374 O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403 TOTAL BOND STRAIN ENERGY = 5.5071 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 37 3 10 1 116.504 112.495 4.009 0.377 1.101 C2 C1 #1 O1 37 3 7 1 121.415 119.968 1.447 0.033 0.734 N1 C1 #1 O1 10 3 7 0 122.078 127.152 -5.074 0.530 0.907 C1 C2 #2 C3 3 37 37 1 119.575 114.475 5.100 0.439 0.798 C1 C2 #2 C7 3 37 37 1 119.919 114.475 5.444 0.499 0.798 C3 C2 #2 C7 37 37 37 0 120.503 119.977 0.526 0.004 0.669 C2 C3 #3 C4 37 37 37 0 119.943 119.977 -0.034 0.000 0.669 C2 C3 #3 H3 37 37 5 0 120.250 120.571 -0.321 0.001 0.563 C4 C3 #3 H3 37 37 5 0 119.807 120.571 -0.764 0.007 0.563 C3 C4 #4 C5 37 37 37 0 119.767 119.977 -0.210 0.001 0.669 C3 C4 #4 H4 37 37 5 0 119.671 120.571 -0.900 0.010 0.563 C5 C4 #4 H4 37 37 5 0 120.562 120.571 -0.009 0.000 0.563 C4 C5 #5 C6 37 37 37 0 120.644 119.977 0.667 0.006 0.669 C4 C5 #5 CL1 37 37 12 0 119.773 118.495 1.278 0.034 0.950 C6 C5 #5 CL1 37 37 12 0 119.583 118.495 1.088 0.024 0.950 C5 C6 #6 C7 37 37 37 0 120.068 119.977 0.091 0.000 0.669 C5 C6 #6 H6 37 37 5 0 119.560 120.571 -1.011 0.013 0.563 C7 C6 #6 H6 37 37 5 0 120.372 120.571 -0.199 0.000 0.563 C2 C7 #7 C6 37 37 37 0 119.074 119.977 -0.903 0.012 0.669 C2 C7 #7 C8 37 37 1 0 119.994 120.419 -0.425 0.003 0.803 C6 C7 #7 C8 37 37 1 0 120.916 120.419 0.497 0.004 0.803 C7 C8 #8 C9 37 1 1 0 110.257 108.617 1.640 0.044 0.756 C7 C8 #8 N2 37 1 40 0 109.096 109.188 -0.092 0.000 1.129 C7 C8 #8 H8 37 1 5 0 107.278 109.491 -2.213 0.068 0.627 C9 C8 #8 N2 1 1 40 0 110.295 108.678 1.617 0.064 1.130 C9 C8 #8 H8 1 1 5 0 109.025 110.549 -1.524 0.033 0.636 N2 C8 #8 H8 40 1 5 0 110.843 109.870 0.973 0.015 0.719 C8 C9 #9 C10 1 1 3 0 111.167 107.517 3.650 0.221 0.777 C8 C9 #9 H91 1 1 5 0 111.549 110.549 1.000 0.014 0.636 C8 C9 #9 H92 1 1 5 0 111.590 110.549 1.041 0.015 0.636 C10 C9 #9 H91 3 1 5 0 107.618 108.385 -0.767 0.008 0.650 C10 C9 #9 H92 3 1 5 0 108.047 108.385 -0.338 0.002 0.650 H91 C9 #9 H92 5 1 5 0 106.648 108.836 -2.188 0.055 0.516 C9 C10 #10 O2 1 3 7 0 126.279 124.410 1.869 0.071 0.938 C9 C10 #10 O3 1 3 6 0 113.415 109.716 3.699 0.305 1.043 O2 C10 #10 O3 7 3 6 0 120.175 124.425 -4.250 0.471 1.155 C12 C11 #11 C16 37 37 37 0 117.363 119.977 -2.614 0.102 0.669 C12 C11 #11 N2 37 37 40 0 120.073 121.633 -1.560 0.056 1.045 C16 C11 #11 N2 37 37 40 0 122.506 121.633 0.873 0.017 1.045 C11 C12 #12 C13 37 37 37 0 122.861 119.977 2.884 0.120 0.669 C11 C12 #12 H12 37 37 5 0 120.099 120.571 -0.472 0.003 0.563 C13 C12 #12 H12 37 37 5 0 117.015 120.571 -3.556 0.160 0.563 C12 C13 #13 C14 37 37 63 0 117.590 111.243 6.347 0.403 0.478 C12 C13 #13 H13 37 37 5 0 120.993 120.571 0.422 0.002 0.563 C14 C13 #13 H13 63 37 5 0 121.412 121.238 0.174 0.000 0.702 C13 C14 #14 C15 37 63 64 0 122.241 122.881 -0.640 0.006 0.679 C13 C14 #14 S1 37 63 44 0 131.184 133.930 -2.746 0.129 0.764 C15 C14 #14 S1 64 63 44 0 106.574 108.480 -1.906 0.069 0.853 C14 C15 #15 C16 63 64 37 0 118.564 117.966 0.598 0.007 0.906 C14 C15 #15 N3 63 64 66 0 114.897 111.621 3.276 0.239 1.038 C16 C15 #15 N3 37 64 66 0 126.539 130.337 -3.798 0.274 0.845 C11 C16 #16 C15 37 37 64 0 121.354 112.567 8.787 0.672 0.423 C11 C16 #16 H16 37 37 5 0 121.726 120.571 1.155 0.016 0.563 C15 C16 #16 H16 64 37 5 0 116.908 121.446 -4.538 0.244 0.523 C1 N1 #18 N2 3 10 40 0 121.482 113.680 7.802 1.534 1.216 C1 N1 #18 H10 3 10 28 0 119.506 120.277 -0.771 0.008 0.575 N2 N1 #18 H10 40 10 28 0 117.458 113.000 4.458 0.318 0.754 C8 N2 #19 C11 1 40 37 0 118.126 107.349 10.777 1.966 0.835 C8 N2 #19 N1 1 40 10 0 114.896 111.320 3.576 0.337 1.232 C11 N2 #19 N1 37 40 10 0 115.393 108.686 6.707 1.237 1.316 C15 N3 #20 N4 64 66 65 0 111.978 107.658 4.320 0.678 1.709 N3 N4 #21 S1 66 65 44 0 112.952 110.552 2.400 0.170 1.366 C10 O3 #24 H30 3 6 24 0 103.344 111.948 -8.604 1.003 0.583 C14 S1 #25 N4 63 44 65 0 93.598 94.137 -0.539 0.014 2.261 TOTAL ANGLE STRAIN ENERGY = 13.1701 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 N1 37 3 10 2 116.504 4.009 0.029 0.087 0.300 N1 C1 #1 C2 10 3 37 2 116.504 4.009 0.010 0.031 0.300 C2 C1 #1 O1 37 3 7 2 121.415 1.447 0.029 0.001 0.007 O1 C1 #1 C2 7 3 37 2 121.415 1.447 0.003 0.008 0.707 N1 C1 #1 O1 10 3 7 0 122.078 -5.074 0.010 -0.047 0.353 O1 C1 #1 N1 7 3 10 0 122.078 -5.074 0.003 -0.031 0.771 C1 C2 #2 C3 3 37 37 1 119.575 5.100 0.029 0.066 0.179 C3 C2 #2 C1 37 37 3 1 119.575 5.100 0.026 0.073 0.217 C1 C2 #2 C7 3 37 37 1 119.919 5.444 0.029 0.070 0.179 C7 C2 #2 C1 37 37 3 1 119.919 5.444 0.031 0.093 0.217 C3 C2 #2 C7 37 37 37 0 120.503 0.526 0.026 -0.014 -0.411 C7 C2 #2 C3 37 37 37 0 120.503 0.526 0.031 -0.017 -0.411 C2 C3 #3 C4 37 37 37 0 119.943 -0.034 0.026 0.001 -0.411 C4 C3 #3 C2 37 37 37 0 119.943 -0.034 0.022 0.001 -0.411 C2 C3 #3 H3 37 37 5 0 120.250 -0.321 0.026 -0.005 0.250 H3 C3 #3 C2 5 37 37 0 120.250 -0.321 0.005 -0.001 0.279 C4 C3 #3 H3 37 37 5 0 119.807 -0.764 0.022 -0.011 0.250 H3 C3 #3 C4 5 37 37 0 119.807 -0.764 0.005 -0.002 0.279 C3 C4 #4 C5 37 37 37 0 119.767 -0.210 0.022 0.005 -0.411 C5 C4 #4 C3 37 37 37 0 119.767 -0.210 0.020 0.004 -0.411 C3 C4 #4 H4 37 37 5 0 119.671 -0.900 0.022 -0.012 0.250 H4 C4 #4 C3 5 37 37 0 119.671 -0.900 0.003 -0.002 0.279 C5 C4 #4 H4 37 37 5 0 120.562 -0.009 0.020 0.000 0.250 H4 C4 #4 C5 5 37 37 0 120.562 -0.009 0.003 0.000 0.279 C4 C5 #5 C6 37 37 37 0 120.644 0.667 0.020 -0.014 -0.411 C6 C5 #5 C4 37 37 37 0 120.644 0.667 0.022 -0.015 -0.411 C4 C5 #5 CL1 37 37 12 0 119.773 1.278 0.020 0.019 0.300 CL1 C5 #5 C4 12 37 37 0 119.773 1.278 -0.001 -0.001 0.500 C6 C5 #5 CL1 37 37 12 0 119.583 1.088 0.022 0.018 0.300 CL1 C5 #5 C6 12 37 37 0 119.583 1.088 -0.001 -0.001 0.500 C5 C6 #6 C7 37 37 37 0 120.068 0.091 0.022 -0.002 -0.411 C7 C6 #6 C5 37 37 37 0 120.068 0.091 0.031 -0.003 -0.411 C5 C6 #6 H6 37 37 5 0 119.560 -1.011 0.022 -0.014 0.250 H6 C6 #6 C5 5 37 37 0 119.560 -1.011 0.004 -0.003 0.279 C7 C6 #6 H6 37 37 5 0 120.372 -0.199 0.031 -0.004 0.250 H6 C6 #6 C7 5 37 37 0 120.372 -0.199 0.004 -0.001 0.279 C2 C7 #7 C6 37 37 37 0 119.074 -0.903 0.031 0.029 -0.411 C6 C7 #7 C2 37 37 37 0 119.074 -0.903 0.031 0.029 -0.411 C2 C7 #7 C8 37 37 1 0 119.994 -0.425 0.031 -0.010 0.311 C8 C7 #7 C2 1 37 37 0 119.994 -0.425 0.034 -0.017 0.485 C6 C7 #7 C8 37 37 1 0 120.916 0.497 0.031 0.012 0.311 C8 C7 #7 C6 1 37 37 0 120.916 0.497 0.034 0.020 0.485 C7 C8 #8 C9 37 1 1 0 110.257 1.640 0.034 0.036 0.260 C9 C8 #8 C7 1 1 37 0 110.257 1.640 0.023 0.014 0.152 C7 C8 #8 N2 37 1 40 0 109.096 -0.092 0.034 -0.002 0.300 N2 C8 #8 C7 40 1 37 0 109.096 -0.092 0.039 -0.003 0.300 C7 C8 #8 H8 37 1 5 0 107.278 -2.213 0.034 -0.054 0.287 H8 C8 #8 C7 5 1 37 0 107.278 -2.213 0.003 -0.001 0.074 C9 C8 #8 N2 1 1 40 0 110.295 1.617 0.023 0.028 0.300 N2 C8 #8 C9 40 1 1 0 110.295 1.617 0.039 0.048 0.300 C9 C8 #8 H8 1 1 5 0 109.025 -1.524 0.023 -0.020 0.227 H8 C8 #8 C9 5 1 1 0 109.025 -1.524 0.003 -0.001 0.070 N2 C8 #8 H8 40 1 5 0 110.843 0.973 0.039 0.032 0.335 H8 C8 #8 N2 5 1 40 0 110.843 0.973 0.003 0.000 0.023 C8 C9 #9 C10 1 1 3 0 111.167 3.650 0.023 0.044 0.211 C10 C9 #9 C8 3 1 1 0 111.167 3.650 0.004 0.004 0.092 C8 C9 #9 H91 1 1 5 0 111.549 1.000 0.023 0.013 0.227 H91 C9 #9 C8 5 1 1 0 111.549 1.000 0.004 0.001 0.070 C8 C9 #9 H92 1 1 5 0 111.590 1.041 0.023 0.013 0.227 H92 C9 #9 C8 5 1 1 0 111.590 1.041 0.004 0.001 0.070 C10 C9 #9 H91 3 1 5 0 107.618 -0.767 0.004 -0.001 0.157 H91 C9 #9 C10 5 1 3 0 107.618 -0.767 0.004 -0.001 0.115 C10 C9 #9 H92 3 1 5 0 108.047 -0.338 0.004 -0.001 0.157 H92 C9 #9 C10 5 1 3 0 108.047 -0.338 0.004 0.000 0.115 H91 C9 #9 H92 5 1 5 0 106.648 -2.188 0.004 -0.002 0.115 H92 C9 #9 H91 5 1 5 0 106.648 -2.188 0.004 -0.002 0.115 C9 C10 #10 O2 1 3 7 0 126.279 1.869 0.004 0.003 0.154 O2 C10 #10 C9 7 3 1 0 126.279 1.869 -0.003 -0.011 0.856 C9 C10 #10 O3 1 3 6 0 113.415 3.699 0.004 0.014 0.338 O3 C10 #10 C9 6 3 1 0 113.415 3.699 -0.008 -0.052 0.732 O2 C10 #10 O3 7 3 6 0 120.175 -4.250 -0.003 0.017 0.578 O3 C10 #10 O2 6 3 7 0 120.175 -4.250 -0.008 0.041 0.494 C12 C11 #11 C16 37 37 37 0 117.363 -2.614 0.032 0.086 -0.411 C16 C11 #11 C12 37 37 37 0 117.363 -2.614 0.036 0.096 -0.411 C12 C11 #11 N2 37 37 40 0 120.073 -1.560 0.032 -0.054 0.429 N2 C11 #11 C12 40 37 37 0 120.073 -1.560 0.019 -0.068 0.901 C16 C11 #11 N2 37 37 40 0 122.506 0.873 0.036 0.033 0.429 N2 C11 #11 C16 40 37 37 0 122.506 0.873 0.019 0.038 0.901 C11 C12 #12 C13 37 37 37 0 122.861 2.884 0.032 -0.095 -0.411 C13 C12 #12 C11 37 37 37 0 122.861 2.884 0.029 -0.086 -0.411 C11 C12 #12 H12 37 37 5 0 120.099 -0.472 0.032 -0.009 0.250 H12 C12 #12 C11 5 37 37 0 120.099 -0.472 0.005 -0.002 0.279 C13 C12 #12 H12 37 37 5 0 117.015 -3.556 0.029 -0.065 0.250 H12 C12 #12 C13 5 37 37 0 117.015 -3.556 0.005 -0.012 0.279 C12 C13 #13 C14 37 37 63 0 117.590 6.347 0.029 -0.080 -0.173 C14 C13 #13 C12 63 37 37 0 117.590 6.347 0.025 -0.085 -0.215 C12 C13 #13 H13 37 37 5 0 120.993 0.422 0.029 0.008 0.250 H13 C13 #13 C12 5 37 37 0 120.993 0.422 0.001 0.000 0.279 C14 C13 #13 H13 63 37 5 0 121.412 0.174 0.025 0.005 0.434 H13 C13 #13 C14 5 37 63 0 121.412 0.174 0.001 0.000 0.216 C13 C14 #14 C15 37 63 64 0 122.241 -0.640 0.025 0.002 -0.045 C15 C14 #14 C13 64 63 37 0 122.241 -0.640 0.018 -0.014 0.497 C13 C14 #14 S1 37 63 44 0 131.184 -2.746 0.025 -0.051 0.300 S1 C14 #14 C13 44 63 37 0 131.184 -2.746 0.005 -0.017 0.500 C15 C14 #14 S1 64 63 44 0 106.574 -1.906 0.018 -0.036 0.426 S1 C14 #14 C15 44 63 64 0 106.574 -1.906 0.005 -0.014 0.581 C14 C15 #15 C16 63 64 37 0 118.564 0.598 0.018 0.008 0.299 C16 C15 #15 C14 37 64 63 0 118.564 0.598 0.034 0.003 0.059 C14 C15 #15 N3 63 64 66 0 114.897 3.276 0.018 0.025 0.171 N3 C15 #15 C14 66 64 63 0 114.897 3.276 0.022 0.014 0.078 C16 C15 #15 N3 37 64 66 0 126.539 -3.798 0.034 -0.097 0.300 N3 C15 #15 C16 66 64 37 0 126.539 -3.798 0.022 -0.063 0.300 C11 C16 #16 C15 37 37 64 0 121.354 8.787 0.036 -0.180 -0.229 C15 C16 #16 C11 64 37 37 0 121.354 8.787 0.034 -0.171 -0.229 C11 C16 #16 H16 37 37 5 0 121.726 1.155 0.036 0.026 0.250 H16 C16 #16 C11 5 37 37 0 121.726 1.155 0.001 0.001 0.279 C15 C16 #16 H16 64 37 5 0 116.908 -4.538 0.034 -0.141 0.364 H16 C16 #16 C15 5 37 64 0 116.908 -4.538 0.001 -0.002 0.167 C1 N1 #18 N2 3 10 40 0 121.482 7.802 0.010 0.061 0.300 N2 N1 #18 C1 40 10 3 0 121.482 7.802 0.025 0.147 0.300 C1 N1 #18 H10 3 10 28 0 119.506 -0.771 0.010 -0.003 0.137 H10 N1 #18 C1 28 10 3 0 119.506 -0.771 0.001 0.000 0.066 N2 N1 #18 H10 40 10 28 0 117.458 4.458 0.025 0.084 0.300 H10 N1 #18 N2 28 10 40 0 117.458 4.458 0.001 0.001 0.100 C8 N2 #19 C11 1 40 37 0 118.126 10.777 0.039 0.162 0.153 C11 N2 #19 C8 37 40 1 0 118.126 10.777 0.019 0.307 0.590 C8 N2 #19 N1 1 40 10 0 114.896 3.576 0.039 0.105 0.300 N1 N2 #19 C8 10 40 1 0 114.896 3.576 0.025 0.068 0.300 C11 N2 #19 N1 37 40 10 0 115.393 6.707 0.019 0.097 0.300 N1 N2 #19 C11 10 40 37 0 115.393 6.707 0.025 0.127 0.300 C15 N3 #20 N4 64 66 65 0 111.978 4.320 0.022 -0.035 -0.149 N4 N3 #20 C15 65 66 64 0 111.978 4.320 -0.001 -0.005 0.383 N3 N4 #21 S1 66 65 44 0 112.952 2.400 -0.001 -0.002 0.300 S1 N4 #21 N3 44 65 66 0 112.952 2.400 -0.014 -0.041 0.500 C10 O3 #24 H30 3 6 24 0 103.344 -8.604 -0.008 0.036 0.215 H30 O3 #24 C10 24 6 3 0 103.344 -8.604 0.002 -0.002 0.064 C14 S1 #25 N4 63 44 65 0 93.598 -0.539 0.005 -0.006 0.857 N4 S1 #25 C14 65 44 63 0 93.598 -0.539 -0.014 0.018 0.978 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6156 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 O1 #22 37 3 10 7 0.480 0.001 0.116 C2 C1 O1 N1 #18 37 3 7 10 -0.504 0.001 0.116 N1 C1 O1 C2 #2 10 3 7 37 0.507 0.001 0.116 C1 C2 C3 C7 #7 3 37 37 37 0.461 0.000 0.027 C1 C2 C7 C3 #3 3 37 37 37 -0.462 0.000 0.027 C3 C2 C7 C1 #1 37 37 37 3 0.465 0.000 0.027 C2 C3 C4 H3 #26 37 37 37 5 0.132 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.132 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.131 0.000 0.015 C3 C4 C5 H4 #27 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 CL1 #17 37 37 37 12 -0.225 0.000 0.035 C4 C5 CL1 C6 #6 37 37 12 37 0.223 0.000 0.035 C6 C5 CL1 C4 #4 37 37 12 37 -0.222 0.000 0.035 C5 C6 C7 H6 #28 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #8 37 37 37 1 1.235 0.001 0.040 C2 C7 C8 C6 #6 37 37 1 37 -1.246 0.001 0.040 C6 C7 C8 C2 #2 37 37 1 37 1.258 0.001 0.040 C9 C10 O2 O3 #24 1 3 7 6 -3.850 0.046 0.141 C9 C10 O3 O2 #23 1 3 6 7 3.382 0.035 0.141 O2 C10 O3 C9 #9 7 3 6 1 -3.590 0.040 0.141 C12 C11 C16 N2 #19 37 37 37 40 2.319 0.005 0.046 C12 C11 N2 C16 #16 37 37 40 37 -2.379 0.006 0.046 C16 C11 N2 C12 #12 37 37 40 37 2.442 0.006 0.046 C11 C12 C13 H12 #32 37 37 37 5 -1.611 0.001 0.015 C11 C12 H12 C13 #13 37 37 5 37 1.564 0.001 0.015 C13 C12 H12 C11 #11 37 37 5 37 -1.519 0.001 0.015 C12 C13 C14 H13 #33 37 37 63 5 -0.649 0.000 0.008 C12 C13 H13 C14 #14 37 37 5 63 0.671 0.000 0.008 C14 C13 H13 C12 #12 63 37 5 37 -0.674 0.000 0.008 C13 C14 C15 S1 #25 37 63 64 44 -0.303 0.000 0.050 C13 C14 S1 C15 #15 37 63 44 64 0.340 0.000 0.050 C15 C14 S1 C13 #13 64 63 44 37 -0.267 0.000 0.050 C14 C15 C16 N3 #20 63 64 37 66 0.000 0.000 0.040 C14 C15 N3 C16 #16 63 64 66 37 0.000 0.000 0.040 C16 C15 N3 C14 #14 37 64 66 63 0.000 0.000 0.040 C11 C16 C15 H16 #34 37 37 64 5 -1.088 0.000 0.012 C11 C16 H16 C15 #15 37 37 5 64 1.092 0.000 0.012 C15 C16 H16 C11 #11 64 37 5 37 -1.042 0.000 0.012 C1 N1 N2 H10 #35 3 10 40 28 -12.654 -0.070 -0.020 C1 N1 H10 N2 #19 3 10 28 40 12.395 -0.067 -0.020 N2 N1 H10 C1 #1 40 10 28 3 -12.153 -0.065 -0.020 C8 N2 C11 N1 #18 1 40 37 10 -34.258 -0.129 -0.005 C8 N2 N1 C11 #11 1 40 10 37 33.183 -0.121 -0.005 C11 N2 N1 C8 #8 37 40 10 1 -33.336 -0.122 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4250 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 37 37 37 0 -179.854 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.298 0.000 0.000 7.000 0.000 C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.679 0.000 0.000 7.000 0.000 C1 C2 #2 C7 #7 C8 3 37 37 1 0 1.104 0.003 0.000 7.000 0.000 C1 N1 #18 N2 #19 C8 3 10 40 1 0 -42.711 0.000 0.000 0.000 0.000 C1 N1 #18 N2 #19 C11 3 10 40 37 0 99.999 0.000 0.000 0.000 0.000 C2 C1 #1 N1 #18 N2 37 3 10 40 2 11.699 0.247 0.000 6.000 0.000 C2 C1 #1 N1 #18 H10 37 3 10 28 2 177.121 0.015 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.222 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.808 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.122 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.884 0.000 0.000 7.000 0.000 C2 C7 #7 C8 #8 C9 37 37 1 1 0 92.286 0.448 0.000 0.449 0.000 C2 C7 #7 C8 #8 N2 37 37 1 40 0 -28.981 0.105 0.000 0.000 0.200 C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.114 0.094 0.000 -0.420 0.391 C3 C2 #2 C1 #1 N1 37 37 3 10 1 -171.136 0.059 0.000 2.500 0.000 C3 C2 #2 C1 #1 O1 37 37 3 7 1 9.427 0.061 0.000 2.256 0.000 C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.215 0.000 0.000 7.000 0.000 C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.359 0.006 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.116 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.857 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.389 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.289 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.717 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.683 0.004 0.000 7.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.854 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 1 1 0 -86.262 0.447 0.000 0.449 0.000 C6 C7 #7 C8 #8 N2 37 37 1 40 0 152.472 0.087 0.000 0.000 0.200 C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.338 0.051 0.000 -0.420 0.391 C7 C2 #2 C1 #1 N1 37 37 3 10 1 9.396 0.067 0.000 2.500 0.000 C7 C2 #2 C1 #1 O1 37 37 3 7 1 -170.041 0.067 0.000 2.256 0.000 C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.764 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.969 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 1 1 3 0 173.441 0.009 0.000 0.000 0.300 C7 C8 #8 C9 #9 H91 37 1 1 5 0 53.317 0.012 0.000 0.000 0.389 C7 C8 #8 C9 #9 H92 37 1 1 5 0 -65.862 0.009 0.000 0.000 0.389 C7 C8 #8 N2 #19 C11 37 1 40 37 0 -93.095 0.145 0.000 0.000 0.250 C7 C8 #8 N2 #19 N1 37 1 40 10 0 48.546 0.022 0.000 0.000 0.250 C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.323 0.004 0.000 7.000 0.000 C8 C9 #9 C10 #10 O2 1 1 3 7 0 126.999 0.567 0.825 0.139 0.325 C8 C9 #9 C10 #10 O3 1 1 3 6 0 -57.197 -0.324 -0.117 -0.333 0.202 C8 N2 #19 C11 #11 C12 1 40 37 37 0 -50.378 2.596 0.000 4.336 0.370 C8 N2 #19 C11 #11 C16 1 40 37 37 0 132.444 2.693 0.000 4.336 0.370 C8 N2 #19 N1 #18 H10 1 40 10 28 0 151.581 0.000 0.000 0.000 0.000 C9 C8 #8 N2 #19 C11 1 1 40 37 0 145.662 0.153 0.000 0.000 0.250 C9 C8 #8 N2 #19 N1 1 1 40 10 0 -72.697 0.027 0.000 0.000 0.250 C9 C10 #10 O3 #24 H30 1 3 6 24 0 -176.236 0.015 -1.166 5.078 -0.545 C10 C9 #9 C8 #8 N2 3 1 1 40 0 -66.010 0.007 0.000 0.000 0.300 C10 C9 #9 C8 #8 H8 3 1 1 5 0 55.915 -0.160 -0.256 0.058 0.000 C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.711 0.001 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.954 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.908 0.002 0.000 7.000 0.000 C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.108 0.002 0.000 7.000 0.000 C11 N2 #19 C8 #8 H8 37 40 1 5 0 24.818 0.209 0.000 0.000 0.329 C11 N2 #19 N1 #18 H10 37 40 10 28 0 -65.708 0.000 0.000 0.000 0.000 C12 C11 #11 C16 #16 C15 37 37 37 64 0 1.891 0.008 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.388 0.001 0.000 7.000 0.000 C12 C11 #11 N2 #19 N1 37 37 40 10 0 168.166 0.168 0.000 4.000 0.000 C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.366 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.964 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 -1.810 0.007 0.000 7.000 0.000 C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.130 0.002 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.264 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 N3 37 63 64 66 0 179.722 0.000 0.000 7.000 0.000 C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.720 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 63 37 37 5 0 -177.481 0.014 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 63 64 37 5 0 -179.688 0.000 0.000 7.000 0.000 C14 C15 #15 N3 #20 N4 63 64 66 65 0 0.035 0.000 0.000 7.000 0.000 C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.101 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 64 63 37 5 0 -178.873 0.003 0.000 7.000 0.000 C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.076 0.000 0.000 7.000 0.000 C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.141 0.002 0.000 7.000 0.000 C15 N3 #20 N4 #21 S1 64 66 65 44 0 -0.095 0.000 0.000 7.000 0.000 C16 C11 #11 C12 #12 H12 37 37 37 5 0 176.328 0.029 0.000 7.000 0.000 C16 C11 #11 N2 #19 N1 37 37 40 10 0 -9.012 0.098 0.000 4.000 0.000 C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.948 0.000 0.000 7.000 0.000 C16 C15 #15 N3 #20 N4 37 64 66 65 0 -179.981 0.000 0.000 7.000 0.000 CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.113 0.000 0.000 7.000 0.000 CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.024 0.000 0.000 7.000 0.000 N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.459 0.030 0.000 0.000 0.250 N2 C8 #8 C9 #9 H91 40 1 1 5 0 173.866 0.008 0.000 0.000 0.300 N2 C8 #8 C9 #9 H92 40 1 1 5 0 54.688 0.006 0.000 0.000 0.300 N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.992 0.002 0.000 7.000 0.000 N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.138 0.010 0.000 7.000 0.000 N2 N1 #18 C1 #1 O1 40 10 3 7 0 -168.868 0.224 0.000 6.000 0.000 N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.037 0.000 0.000 7.000 0.000 N3 C15 #15 C16 #16 H16 66 64 37 5 0 0.328 0.000 0.000 7.000 0.000 O1 C1 #1 N1 #18 H10 7 3 10 28 0 -3.446 1.001 1.435 4.975 -0.454 O2 C10 #10 C9 #9 H91 7 3 1 5 0 -110.573 -0.730 0.659 -1.407 0.308 O2 C10 #10 C9 #9 H92 7 3 1 5 0 4.236 0.955 0.659 -1.407 0.308 O2 C10 #10 O3 #24 H30 7 3 6 24 0 -0.149 1.604 1.662 6.152 -0.058 O3 C10 #10 C9 #9 H91 6 3 1 5 0 65.230 -0.508 0.000 -0.624 0.330 O3 C10 #10 C9 #9 H92 6 3 1 5 0 -179.960 0.000 0.000 -0.624 0.330 S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.724 0.001 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.041 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H91 5 1 1 5 0 -64.209 -0.916 0.284 -1.386 0.314 H8 C8 #8 C9 #9 H92 5 1 1 5 0 176.613 -0.002 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.762 0.007 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.7720 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.537 44.930 95.601 -50.672 -21.499 6.106 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.778 -0.042 0.184 -0.227 -5.308 4.095 0.067 C5 #5 C1 #1 4.273 -0.063 0.039 -0.101 7.394 4.095 0.067 C5 #5 C2 #2 2.787 4.068 5.953 -1.885 1.339 4.193 0.068 C6 #6 C1 #1 3.785 -0.044 0.180 -0.224 -5.297 4.095 0.067 C6 #6 C3 #3 2.799 3.908 5.744 -1.836 1.967 4.193 0.068 C7 #7 C4 #4 2.810 3.751 5.539 -1.788 1.874 4.193 0.068 C8 #8 C1 #1 2.906 1.395 2.400 -1.005 23.484 3.961 0.068 C8 #8 C3 #3 3.825 -0.053 0.148 -0.201 -4.942 4.075 0.067 C8 #8 C4 #4 4.330 -0.059 0.030 -0.089 -5.830 4.075 0.067 C8 #8 C5 #5 3.825 -0.053 0.148 -0.201 5.831 4.075 0.067 C9 #9 C1 #1 3.566 -0.017 0.252 -0.269 3.047 3.961 0.068 C9 #9 C2 #2 3.355 0.229 0.700 -0.470 0.385 4.075 0.067 C9 #9 C3 #3 4.567 -0.048 0.015 -0.063 -0.658 4.075 0.067 C9 #9 C5 #5 4.531 -0.050 0.017 -0.066 0.783 4.075 0.067 C9 #9 C6 #6 3.312 0.297 0.809 -0.512 -0.678 4.075 0.067 C10 #10 C2 #2 4.707 -0.043 0.011 -0.054 3.966 4.095 0.067 C10 #10 C6 #6 4.598 -0.048 0.015 -0.063 -7.062 4.095 0.067 C10 #10 C7 #7 3.831 -0.052 0.155 -0.207 -6.068 4.095 0.067 C11 #11 C1 #1 3.321 0.312 0.834 -0.522 4.018 4.095 0.067 C11 #11 C2 #2 3.636 0.050 0.394 -0.343 0.777 4.193 0.068 C11 #11 C6 #6 4.362 -0.064 0.041 -0.105 -1.129 4.193 0.068 C11 #11 C7 #7 3.293 0.547 1.198 -0.650 -1.069 4.193 0.068 C11 #11 C9 #9 3.714 -0.031 0.213 -0.244 0.404 4.075 0.067 C11 #11 C10 #10 3.982 -0.065 0.096 -0.161 5.428 4.095 0.067 C12 #12 C1 #1 4.636 -0.046 0.013 -0.059 -5.781 4.095 0.067 C12 #12 C2 #2 4.721 -0.048 0.014 -0.062 -0.900 4.193 0.068 C12 #12 C6 #6 4.815 -0.044 0.011 -0.055 1.536 4.193 0.068 C12 #12 C7 #7 4.032 -0.064 0.111 -0.175 1.751 4.193 0.068 C12 #12 C8 #8 3.021 1.204 2.127 -0.923 -6.236 4.075 0.067 C12 #12 C9 #9 4.143 -0.066 0.054 -0.119 -0.725 4.075 0.067 C12 #12 C10 #10 4.060 -0.067 0.075 -0.142 -7.987 4.095 0.067 C13 #13 C8 #8 4.369 -0.057 0.027 -0.084 -5.778 4.075 0.067 C14 #14 C11 #11 2.813 3.712 5.488 -1.776 0.348 4.193 0.068 C15 #15 C12 #12 2.791 4.006 5.872 -1.866 -2.987 4.193 0.068 C16 #16 C1 #1 3.476 0.109 0.497 -0.389 -7.682 4.095 0.067 C16 #16 C2 #2 4.013 -0.062 0.118 -0.181 -1.057 4.193 0.068 C16 #16 C7 #7 4.090 -0.066 0.093 -0.160 1.727 4.193 0.068 C16 #16 C8 #8 3.673 -0.019 0.243 -0.262 -5.143 4.075 0.067 C16 #16 C13 #13 2.816 3.675 5.440 -1.765 1.955 4.193 0.068 CL1 #17 C2 #2 4.507 -0.111 0.046 -0.157 -1.112 4.142 0.136 CL1 #17 C3 #3 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136 CL1 #17 C7 #7 4.006 -0.131 0.209 -0.339 1.560 4.142 0.136 N1 #18 C3 #3 3.711 -0.036 0.206 -0.242 4.072 4.055 0.068 N1 #18 C6 #6 4.212 -0.064 0.042 -0.106 4.792 4.055 0.068 N1 #18 C7 #7 2.809 2.681 4.132 -1.451 5.125 4.055 0.068 N1 #18 C9 #9 3.067 0.585 1.265 -0.680 -1.999 3.914 0.070 N1 #18 C10 #10 3.800 -0.066 0.110 -0.176 -23.307 3.938 0.070 N1 #18 C12 #12 3.681 -0.028 0.228 -0.255 4.105 4.055 0.068 N1 #18 C15 #15 4.196 -0.065 0.044 -0.109 -7.286 4.055 0.068 N1 #18 C16 #16 2.786 2.926 4.456 -1.530 5.401 4.055 0.068 N2 #19 C2 #2 2.792 2.861 4.369 -1.509 -3.695 4.055 0.068 N2 #19 C3 #3 4.169 -0.066 0.047 -0.113 5.774 4.055 0.068 N2 #19 C6 #6 3.723 -0.039 0.198 -0.237 4.843 4.055 0.068 N2 #19 C10 #10 2.999 0.883 1.697 -0.814 -26.327 3.938 0.070 N2 #19 C13 #13 3.750 -0.045 0.181 -0.226 4.808 4.055 0.068 N2 #19 C14 #14 4.230 -0.064 0.039 -0.103 -1.518 4.055 0.068 N2 #19 C15 #15 3.770 -0.049 0.170 -0.218 -7.245 4.055 0.068 N3 #20 C11 #11 3.773 -0.057 0.114 -0.171 -1.480 3.955 0.063 N3 #20 C12 #12 4.177 -0.057 0.031 -0.088 2.677 3.955 0.063 N3 #20 C13 #13 3.660 -0.042 0.167 -0.209 2.288 3.955 0.063 N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.106 4.055 0.068 N4 #21 C16 #16 3.607 0.000 0.291 -0.291 2.255 4.055 0.068 O1 #22 C3 #3 2.827 1.523 2.524 -1.001 7.402 3.916 0.061 O1 #22 C4 #4 4.219 -0.051 0.023 -0.075 6.650 3.916 0.061 O1 #22 C7 #7 3.615 -0.039 0.166 -0.205 5.559 3.916 0.061 O1 #22 C8 #8 4.120 -0.052 0.019 -0.071 -23.267 3.747 0.067 O1 #22 C11 #11 4.324 -0.047 0.017 -0.064 -4.327 3.916 0.061 O1 #22 C16 #16 4.183 -0.053 0.026 -0.079 6.708 3.916 0.061 O1 #22 N2 #19 3.551 -0.064 0.125 -0.189 19.284 3.717 0.070 O2 #23 C8 #8 3.517 -0.053 0.148 -0.201 -20.401 3.747 0.067 O2 #23 N1 #18 4.201 -0.048 0.014 -0.063 18.257 3.717 0.070 O2 #23 N2 #19 3.667 -0.070 0.083 -0.153 24.907 3.717 0.070 O3 #24 C7 #7 4.252 -0.052 0.023 -0.075 7.199 3.936 0.063 O3 #24 C8 #8 2.887 0.800 1.567 -0.767 -28.256 3.771 0.068 O3 #24 C11 #11 4.132 -0.058 0.033 -0.091 -5.161 3.936 0.063 O3 #24 C12 #12 3.754 -0.057 0.114 -0.171 8.510 3.936 0.063 O3 #24 N2 #19 3.529 -0.060 0.149 -0.209 29.498 3.742 0.071 S1 #25 C11 #11 4.510 -0.122 0.069 -0.191 1.316 4.286 0.134 S1 #25 C12 #12 4.070 -0.118 0.257 -0.375 -1.639 4.286 0.134 S1 #25 C16 #16 3.863 -0.038 0.489 -0.526 -1.725 4.286 0.134 H3 #26 C1 #1 2.705 0.471 0.841 -0.371 7.374 3.633 0.027 H3 #26 C5 #5 3.399 -0.004 0.096 -0.100 1.917 3.793 0.025 H3 #26 C6 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #26 C7 #7 3.422 -0.007 0.089 -0.096 -1.544 3.793 0.025 H3 #26 O1 #22 2.539 0.363 0.744 -0.380 -10.966 3.280 0.036 H4 #27 C2 #2 3.404 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #27 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #27 C7 #7 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025 H4 #27 CL1 #17 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053 H4 #27 H3 #26 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H6 #28 C2 #2 3.413 -0.006 0.091 -0.098 0.930 3.793 0.025 H6 #28 C3 #3 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H6 #28 C4 #4 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #28 C8 #8 2.760 0.323 0.637 -0.314 6.815 3.599 0.028 H6 #28 C9 #9 3.382 -0.023 0.061 -0.084 0.885 3.599 0.028 H6 #28 CL1 #17 2.836 0.640 1.242 -0.602 -2.291 3.713 0.053 H8 #29 C1 #1 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027 H8 #29 C2 #2 3.355 0.003 0.113 -0.109 0.000 3.793 0.025 H8 #29 C5 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #29 C6 #6 2.647 0.899 1.401 -0.502 0.000 3.793 0.025 H8 #29 C10 #10 2.701 0.479 0.852 -0.374 0.000 3.633 0.027 H8 #29 C11 #11 2.599 1.089 1.652 -0.563 0.000 3.793 0.025 H8 #29 C12 #12 2.601 1.079 1.639 -0.560 0.000 3.793 0.025 H8 #29 C13 #13 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025 H8 #29 C16 #16 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #29 N1 #18 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H8 #29 O3 #24 2.538 0.433 0.839 -0.406 0.000 3.325 0.035 H8 #29 H6 #28 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H91 #30 C2 #2 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025 H91 #30 C6 #6 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H91 #30 C7 #7 2.718 0.670 1.094 -0.424 0.000 3.793 0.025 H91 #30 N2 #19 3.435 -0.028 0.047 -0.075 0.000 3.563 0.030 H91 #30 O2 #23 3.047 -0.026 0.091 -0.117 0.000 3.280 0.036 H91 #30 O3 #24 2.669 0.197 0.491 -0.294 0.000 3.325 0.035 H91 #30 H6 #28 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H91 #30 H8 #29 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H92 #31 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H92 #31 C2 #2 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H92 #31 C6 #6 3.799 -0.025 0.024 -0.049 0.000 3.793 0.025 H92 #31 C7 #7 2.817 0.434 0.770 -0.337 0.000 3.793 0.025 H92 #31 N1 #18 2.767 0.285 0.591 -0.306 0.000 3.563 0.030 H92 #31 N2 #19 2.709 0.386 0.737 -0.351 0.000 3.563 0.030 H92 #31 O2 #23 2.559 0.322 0.683 -0.361 0.000 3.280 0.036 H92 #31 O3 #24 3.289 -0.035 0.040 -0.076 0.000 3.325 0.035 H92 #31 H8 #29 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #32 C7 #7 4.057 -0.021 0.010 -0.032 -1.741 3.793 0.025 H12 #32 C8 #8 2.830 0.222 0.489 -0.267 8.866 3.599 0.028 H12 #32 C9 #9 3.682 -0.027 0.021 -0.048 0.814 3.599 0.028 H12 #32 C10 #10 3.365 -0.019 0.072 -0.090 9.611 3.633 0.027 H12 #32 C14 #14 3.368 0.001 0.107 -0.106 0.437 3.793 0.025 H12 #32 C15 #15 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025 H12 #32 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #32 N2 #19 2.677 0.452 0.830 -0.378 -6.700 3.563 0.030 H12 #32 O3 #24 2.805 0.068 0.282 -0.213 -11.342 3.325 0.035 H12 #32 H8 #29 2.187 0.425 0.738 -0.313 0.000 2.970 0.022 H13 #33 C11 #11 3.447 -0.010 0.081 -0.092 1.068 3.793 0.025 H13 #33 C15 #15 3.429 -0.008 0.086 -0.095 2.439 3.793 0.025 H13 #33 C16 #16 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025 H13 #33 S1 #25 3.118 0.303 0.701 -0.399 2.131 3.929 0.044 H13 #33 H12 #32 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H16 #34 C1 #1 2.924 0.147 0.372 -0.225 9.109 3.633 0.027 H16 #34 C2 #2 3.708 -0.024 0.033 -0.057 1.143 3.793 0.025 H16 #34 C12 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H16 #34 C13 #13 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025 H16 #34 C14 #14 3.379 -0.001 0.103 -0.104 0.436 3.793 0.025 H16 #34 N1 #18 2.491 1.066 1.665 -0.600 -8.037 3.563 0.030 H16 #34 N2 #19 2.755 0.303 0.617 -0.315 -6.513 3.563 0.030 H16 #34 N3 #20 2.736 0.151 0.410 -0.259 -3.046 3.368 0.034 H16 #34 O1 #22 3.371 -0.035 0.025 -0.061 -8.301 3.280 0.036 H10 #35 C2 #2 3.371 -0.031 0.035 -0.067 2.322 3.403 0.031 H10 #35 C8 #8 3.319 -0.033 0.028 -0.061 14.021 3.276 0.033 H10 #35 C11 #11 2.769 0.137 0.376 -0.239 3.269 3.403 0.031 H10 #35 C16 #16 2.910 0.041 0.214 -0.173 -6.227 3.403 0.031 H10 #35 O1 #22 2.536 -0.018 0.012 -0.030 -20.314 2.443 0.019 H10 #35 H16 #34 2.495 -0.002 0.085 -0.088 7.241 2.792 0.021 H30 #36 C9 #9 3.182 -0.032 0.048 -0.080 2.350 3.276 0.033 H30 #36 O2 #23 2.189 -0.003 0.075 -0.078 -31.699 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DANCUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 10 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 PI PAIR ON O OR S 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1 C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5 H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1 C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5 H22B #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC H22B #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230 C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230 C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000 C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000 C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.45004 Bond Stretching 1.64101 Angle Bending 7.49190 Out-of-Plane Bending 0.00000 Stretch-Bend 0.09194 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.03100 Total Torsion -0.03100 Nonbonded vdW Repulsion 8.73553 vdW Attraction -6.69586 Net vdW 2.03967 Electrostatic -43.68355 RMS gradient = 6.01E-03 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 S1 #2 19 15 0 2.111 2.146 -0.035 0.187 2.022 SI1 #1 S2 #3 19 15 0 2.111 2.146 -0.035 0.187 2.022 SI1 #1 S1B #10 19 15 0 2.111 2.146 -0.035 0.187 2.022 SI1 #1 S2B #11 19 15 0 2.111 2.146 -0.035 0.187 2.022 S1 #2 C1 #4 15 1 0 1.830 1.805 0.025 0.127 2.893 S2 #3 C2 #5 15 1 0 1.830 1.805 0.025 0.127 2.893 C1 #4 H11 #6 1 5 0 1.096 1.093 0.003 0.004 4.766 C1 #4 H12 #7 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #4 C1B #12 1 1 0 1.533 1.508 0.025 0.184 4.258 C2 #5 H21 #8 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #5 H22 #9 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #5 C2B #13 1 1 0 1.533 1.508 0.025 0.184 4.258 S1B #10 C1B #12 15 1 0 1.830 1.805 0.025 0.127 2.893 S2B #11 C2B #13 15 1 0 1.830 1.805 0.025 0.127 2.893 C1B #12 H11B #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C1B #12 H12B #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #13 H21B #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #13 H22B #17 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.6410 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 SI1 #1 S2 15 19 15 0 113.608 108.681 4.927 0.419 0.816 S1 SI1 #1 S1B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816 S1 SI1 #1 S2B 15 19 15 0 113.823 108.681 5.142 0.456 0.816 S2 SI1 #1 S1B 15 19 15 0 113.819 108.681 5.138 0.455 0.816 S2 SI1 #1 S2B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816 S1B SI1 #1 S2B 15 19 15 0 113.608 108.681 4.927 0.419 0.816 SI1 S1 #2 C1 19 15 1 0 96.890 102.069 -5.179 0.614 1.007 SI1 S2 #3 C2 19 15 1 0 96.889 102.069 -5.180 0.614 1.007 S1 C1 #4 H11 15 1 5 0 108.820 109.609 -0.789 0.008 0.576 S1 C1 #4 H12 15 1 5 0 108.494 109.609 -1.115 0.016 0.576 S1 C1 #4 C1B 15 1 1 0 111.400 107.397 4.003 0.254 0.743 H11 C1 #4 H12 5 1 5 0 107.352 108.836 -1.484 0.025 0.516 H11 C1 #4 C1B 5 1 1 0 110.648 110.549 0.099 0.000 0.636 H12 C1 #4 C1B 5 1 1 0 110.012 110.549 -0.537 0.004 0.636 S2 C2 #5 H21 15 1 5 0 108.819 109.609 -0.790 0.008 0.576 S2 C2 #5 H22 15 1 5 0 108.493 109.609 -1.116 0.016 0.576 S2 C2 #5 C2B 15 1 1 0 111.400 107.397 4.003 0.254 0.743 H21 C2 #5 H22 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H21 C2 #5 C2B 5 1 1 0 110.650 110.549 0.101 0.000 0.636 H22 C2 #5 C2B 5 1 1 0 110.013 110.549 -0.536 0.004 0.636 SI1 S1B #10 C1B 19 15 1 0 96.888 102.069 -5.181 0.614 1.007 SI1 S2B #11 C2B 19 15 1 0 96.889 102.069 -5.180 0.614 1.007 C1 C1B #12 S1B 1 1 15 0 111.400 107.397 4.003 0.254 0.743 C1 C1B #12 H11B 1 1 5 0 110.649 110.549 0.100 0.000 0.636 C1 C1B #12 H12B 1 1 5 0 110.012 110.549 -0.537 0.004 0.636 S1B C1B #12 H11B 15 1 5 0 108.820 109.609 -0.789 0.008 0.576 S1B C1B #12 H12B 15 1 5 0 108.493 109.609 -1.116 0.016 0.576 H11B C1B #12 H12B 5 1 5 0 107.352 108.836 -1.484 0.025 0.516 C2 C2B #13 S2B 1 1 15 0 111.400 107.397 4.003 0.254 0.743 C2 C2B #13 H21B 1 1 5 0 110.650 110.549 0.101 0.000 0.636 C2 C2B #13 H22B 1 1 5 0 110.013 110.549 -0.536 0.004 0.636 S2B C2B #13 H21B 15 1 5 0 108.819 109.609 -0.790 0.008 0.576 S2B C2B #13 H22B 15 1 5 0 108.493 109.609 -1.116 0.016 0.576 H21B C2B #13 H22B 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 TOTAL ANGLE STRAIN ENERGY = 7.4919 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 SI1 #1 S2 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250 S2 SI1 #1 S1 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250 S1 SI1 #1 S1B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S1B SI1 #1 S1 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S1 SI1 #1 S2B 15 19 15 0 113.823 5.142 -0.035 -0.112 0.250 S2B SI1 #1 S1 15 19 15 0 113.823 5.142 -0.035 -0.112 0.250 S2 SI1 #1 S1B 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250 S1B SI1 #1 S2 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250 S2 SI1 #1 S2B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S2B SI1 #1 S2 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S1B SI1 #1 S2B 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250 S2B SI1 #1 S1B 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250 SI1 S1 #2 C1 19 15 1 0 96.890 -5.179 -0.035 0.113 0.250 C1 S1 #2 SI1 1 15 19 0 96.890 -5.179 0.025 -0.082 0.250 SI1 S2 #3 C2 19 15 1 0 96.889 -5.180 -0.035 0.113 0.250 C2 S2 #3 SI1 1 15 19 0 96.889 -5.180 0.025 -0.082 0.250 S1 C1 #4 H11 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255 H11 C1 #4 S1 5 1 15 0 108.820 -0.789 0.003 0.000 0.018 S1 C1 #4 H12 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255 H12 C1 #4 S1 5 1 15 0 108.494 -1.115 0.002 0.000 0.018 S1 C1 #4 C1B 15 1 1 0 111.400 4.003 0.025 0.055 0.217 C1B C1 #4 S1 1 1 15 0 111.400 4.003 0.025 0.035 0.139 H11 C1 #4 H12 5 1 5 0 107.352 -1.484 0.003 -0.001 0.115 H12 C1 #4 H11 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115 H11 C1 #4 C1B 5 1 1 0 110.648 0.099 0.003 0.000 0.070 C1B C1 #4 H11 1 1 5 0 110.648 0.099 0.025 0.001 0.227 H12 C1 #4 C1B 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 C1B C1 #4 H12 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227 S2 C2 #5 H21 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255 H21 C2 #5 S2 5 1 15 0 108.819 -0.790 0.003 0.000 0.018 S2 C2 #5 H22 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255 H22 C2 #5 S2 5 1 15 0 108.493 -1.116 0.002 0.000 0.018 S2 C2 #5 C2B 15 1 1 0 111.400 4.003 0.025 0.055 0.217 C2B C2 #5 S2 1 1 15 0 111.400 4.003 0.025 0.035 0.139 H21 C2 #5 H22 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H22 C2 #5 H21 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 H21 C2 #5 C2B 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C2B C2 #5 H21 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H22 C2 #5 C2B 5 1 1 0 110.013 -0.536 0.002 0.000 0.070 C2B C2 #5 H22 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227 SI1 S1B #10 C1B 19 15 1 0 96.888 -5.181 -0.035 0.113 0.250 C1B S1B #10 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250 SI1 S2B #11 C2B 19 15 1 0 96.889 -5.180 -0.035 0.113 0.250 C2B S2B #11 SI1 1 15 19 0 96.889 -5.180 0.025 -0.082 0.250 C1 C1B #12 S1B 1 1 15 0 111.400 4.003 0.025 0.035 0.139 S1B C1B #12 C1 15 1 1 0 111.400 4.003 0.025 0.055 0.217 C1 C1B #12 H11B 1 1 5 0 110.649 0.100 0.025 0.001 0.227 H11B C1B #12 C1 5 1 1 0 110.649 0.100 0.003 0.000 0.070 C1 C1B #12 H12B 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227 H12B C1B #12 C1 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 S1B C1B #12 H11B 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255 H11B C1B #12 S1B 5 1 15 0 108.820 -0.789 0.003 0.000 0.018 S1B C1B #12 H12B 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255 H12B C1B #12 S1B 5 1 15 0 108.493 -1.116 0.002 0.000 0.018 H11B C1B #12 H12B 5 1 5 0 107.352 -1.484 0.003 -0.001 0.115 H12B C1B #12 H11B 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115 C2 C2B #13 S2B 1 1 15 0 111.400 4.003 0.025 0.035 0.139 S2B C2B #13 C2 15 1 1 0 111.400 4.003 0.025 0.055 0.217 C2 C2B #13 H21B 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H21B C2B #13 C2 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C2 C2B #13 H22B 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227 H22B C2B #13 C2 5 1 1 0 110.013 -0.536 0.002 0.000 0.070 S2B C2B #13 H21B 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255 H21B C2B #13 S2B 5 1 15 0 108.819 -0.790 0.003 0.000 0.018 S2B C2B #13 H22B 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255 H22B C2B #13 S2B 5 1 15 0 108.493 -1.116 0.002 0.000 0.018 H21B C2B #13 H22B 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H22B C2B #13 H21B 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0919 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 S1 #2 C1 #4 H11 19 15 1 5 0 -83.727 0.135 0.000 0.000 0.400 SI1 S1 #2 C1 #4 H12 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400 SI1 S1 #2 C1 #4 C1B 19 15 1 1 5 38.529 0.095 0.000 0.000 0.336 SI1 S2 #3 C2 #5 H21 19 15 1 5 0 -83.731 0.136 0.000 0.000 0.400 SI1 S2 #3 C2 #5 H22 19 15 1 5 0 159.769 0.102 0.000 0.000 0.400 SI1 S2 #3 C2 #5 C2B 19 15 1 1 5 38.526 0.095 0.000 0.000 0.336 SI1 S1B #10 C1B #12 C1 19 15 1 1 5 38.527 0.095 0.000 0.000 0.336 SI1 S1B #10 C1B #12 H11B 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400 SI1 S1B #10 C1B #12 H12B 19 15 1 5 0 159.768 0.102 0.000 0.000 0.400 SI1 S2B #11 C2B #13 C2 19 15 1 1 5 38.529 0.095 0.000 0.000 0.336 SI1 S2B #11 C2B #13 H21B 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400 SI1 S2B #11 C2B #13 H22B 19 15 1 5 0 159.772 0.102 0.000 0.000 0.400 S1 SI1 #1 S2 #3 C2 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255 S1 SI1 #1 S1B #10 C1B 15 19 15 1 5 -11.620 0.232 0.000 0.000 0.255 S1 SI1 #1 S2B #11 C2B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255 S1 C1 #4 C1B #12 S1B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500 S1 C1 #4 C1B #12 H11B 15 1 1 5 0 66.752 0.264 1.142 -0.644 0.367 S1 C1 #4 C1B #12 H12B 15 1 1 5 0 -174.794 0.004 1.142 -0.644 0.367 S2 SI1 #1 S1 #2 C1 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255 S2 SI1 #1 S1B #10 C1B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255 S2 SI1 #1 S2B #11 C2B 15 19 15 1 5 -11.622 0.232 0.000 0.000 0.255 S2 C2 #5 C2B #13 S2B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500 S2 C2 #5 C2B #13 H21B 15 1 1 5 0 66.753 0.264 1.142 -0.644 0.367 S2 C2 #5 C2B #13 H22B 15 1 1 5 0 -174.795 0.004 1.142 -0.644 0.367 C1 S1 #2 SI1 #1 S1B 1 15 19 15 5 -11.622 0.232 0.000 0.000 0.255 C1 S1 #2 SI1 #1 S2B 1 15 19 15 0 110.687 0.240 0.000 0.000 0.255 C2 S2 #3 SI1 #1 S1B 1 15 19 15 0 110.687 0.240 0.000 0.000 0.255 C2 S2 #3 SI1 #1 S2B 1 15 19 15 5 -11.619 0.232 0.000 0.000 0.255 H11 C1 #4 C1B #12 S1B 5 1 1 15 0 66.752 0.264 1.142 -0.644 0.367 H11 C1 #4 C1B #12 H11B 5 1 1 5 0 -172.053 -0.012 0.284 -1.386 0.314 H11 C1 #4 C1B #12 H12B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314 H12 C1 #4 C1B #12 S1B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367 H12 C1 #4 C1B #12 H11B 5 1 1 5 0 -53.600 -0.663 0.284 -1.386 0.314 H12 C1 #4 C1B #12 H12B 5 1 1 5 0 64.854 -0.928 0.284 -1.386 0.314 H21 C2 #5 C2B #13 S2B 5 1 1 15 0 66.752 0.264 1.142 -0.644 0.367 H21 C2 #5 C2B #13 H21B 5 1 1 5 0 -172.053 -0.012 0.284 -1.386 0.314 H21 C2 #5 C2B #13 H22B 5 1 1 5 0 -53.600 -0.663 0.284 -1.386 0.314 H22 C2 #5 C2B #13 S2B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367 H22 C2 #5 C2B #13 H21B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314 H22 C2 #5 C2B #13 H22B 5 1 1 5 0 64.853 -0.928 0.284 -1.386 0.314 S1B SI1 #1 S2B #11 C2B 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255 S2B SI1 #1 S1B #10 C1B 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255 TOTAL TORSION STRAIN ENERGY = -0.0310 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -41.644 2.040 8.736 -6.696 -43.684 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 S2 #3 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 C2 #5 S1 #2 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 H11 #6 SI1 #1 3.307 0.356 0.717 -0.360 0.000 4.290 0.033 H12 #7 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H21 #8 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H22 #9 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 S1B #10 C2 #5 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 S1B #10 H11 #6 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 S1B #10 H12 #7 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 S1B #10 H21 #8 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 S2B #11 C1 #4 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 S2B #11 H11 #6 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 S2B #11 H21 #8 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 S2B #11 H22 #9 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 C1B #12 S2 #3 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 C1B #12 S2B #11 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 C2B #13 S1 #2 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 C2B #13 S1B #10 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 H11B #14 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H11B #14 S1 #2 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 H11B #14 S2 #3 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 H11B #14 H11 #6 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H11B #14 H12 #7 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H12B #15 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H12B #15 S1 #2 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 H12B #15 H11 #6 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H12B #15 H12 #7 2.535 0.030 0.150 -0.121 0.000 2.970 0.022 H21B #16 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H21B #16 S1 #2 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 H21B #16 S2 #3 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 H21B #16 H21 #8 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H21B #16 H22 #9 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H22B #17 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H22B #17 S2 #3 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 H22B #17 H21 #8 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H22B #17 H22 #9 2.535 0.029 0.150 -0.121 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAPSUO03 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40 N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28 H12 #29 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC H12 #29 HNCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900 N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009 C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150 C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400 H12 #29 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.72509 Bond Stretching 2.59414 Angle Bending 5.17474 Out-of-Plane Bending 1.52683 Stretch-Bend 0.33538 Bond Torsion Rotatable Bonds 6.17341 Ring Bonds 1.17767 Total Torsion 7.35108 Nonbonded vdW Repulsion 62.79185 vdW Attraction -31.52646 Net vdW 31.26539 Electrostatic 17.47754 RMS gradient = 2.17E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.004 10.748 S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.003 10.748 S1 #1 C1 #6 18 37 0 1.778 1.770 0.008 0.015 3.281 S1 #1 C7 #12 18 37 0 1.778 1.770 0.008 0.015 3.281 N1 #4 C4 #9 40 37 0 1.398 1.398 0.000 0.000 6.168 N1 #4 H9 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576 N1 #4 H10 #27 40 28 0 1.015 1.018 -0.003 0.004 6.576 N2 #5 C10 #15 40 37 0 1.398 1.398 0.000 0.000 6.168 N2 #5 H11 #28 40 28 0 1.015 1.018 -0.003 0.004 6.576 N2 #5 H12 #29 40 28 0 1.015 1.018 -0.003 0.004 6.576 C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.177 5.573 C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.186 5.573 C2 #7 C3 #8 37 37 0 1.397 1.374 0.023 0.211 5.573 C2 #7 H1 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #8 C4 #9 37 37 0 1.399 1.374 0.025 0.237 5.573 C3 #8 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #9 C5 #10 37 37 0 1.399 1.374 0.025 0.234 5.573 C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.208 5.573 C5 #10 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #11 H4 #21 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.185 5.573 C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.178 5.573 C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.208 5.573 C8 #13 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.234 5.573 C9 #14 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #15 C11 #16 37 37 0 1.399 1.374 0.025 0.236 5.573 C11 #16 C12 #17 37 37 0 1.397 1.374 0.023 0.211 5.573 C11 #16 H7 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #17 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.5941 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.317 120.924 -0.607 0.013 1.569 O1 S1 #1 C1 32 18 37 0 107.114 105.280 1.834 0.109 1.497 O1 S1 #1 C7 32 18 37 0 107.781 105.280 2.501 0.202 1.497 O2 S1 #1 C1 32 18 37 0 107.782 105.280 2.502 0.202 1.497 O2 S1 #1 C7 32 18 37 0 107.115 105.280 1.835 0.109 1.497 C1 S1 #1 C7 37 18 37 0 105.894 104.380 1.514 0.058 1.157 C4 N1 #4 H9 37 40 28 0 114.269 110.288 3.981 0.224 0.662 C4 N1 #4 H10 37 40 28 0 114.262 110.288 3.974 0.223 0.662 H9 N1 #4 H10 28 40 28 0 112.409 109.160 3.249 0.127 0.560 C10 N2 #5 H11 37 40 28 0 114.258 110.288 3.970 0.222 0.662 C10 N2 #5 H12 37 40 28 0 114.272 110.288 3.984 0.224 0.662 H11 N2 #5 H12 28 40 28 0 112.410 109.160 3.250 0.127 0.560 S1 C1 #6 C2 18 37 37 0 119.990 113.991 5.999 0.778 1.029 S1 C1 #6 C6 18 37 37 0 119.414 113.991 5.423 0.638 1.029 C2 C1 #6 C6 37 37 37 0 120.551 119.977 0.574 0.005 0.669 C1 C2 #7 C3 37 37 37 0 119.370 119.977 -0.607 0.005 0.669 C1 C2 #7 H1 37 37 5 0 121.093 120.571 0.522 0.003 0.563 C3 C2 #7 H1 37 37 5 0 119.527 120.571 -1.044 0.014 0.563 C2 C3 #8 C4 37 37 37 0 120.848 119.977 0.871 0.011 0.669 C2 C3 #8 H2 37 37 5 0 119.029 120.571 -1.542 0.030 0.563 C4 C3 #8 H2 37 37 5 0 120.122 120.571 -0.449 0.002 0.563 N1 C4 #9 C3 40 37 37 0 120.153 121.633 -1.480 0.051 1.045 N1 C4 #9 C5 40 37 37 0 120.158 121.633 -1.475 0.050 1.045 C3 C4 #9 C5 37 37 37 0 118.797 119.977 -1.179 0.021 0.669 C4 C5 #10 C6 37 37 37 0 120.827 119.977 0.850 0.011 0.669 C4 C5 #10 H3 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 C6 C5 #10 H3 37 37 5 0 119.054 120.571 -1.517 0.029 0.563 C1 C6 #11 C5 37 37 37 0 119.389 119.977 -0.588 0.005 0.669 C1 C6 #11 H4 37 37 5 0 120.983 120.571 0.412 0.002 0.563 C5 C6 #11 H4 37 37 5 0 119.614 120.571 -0.957 0.011 0.563 S1 C7 #12 C8 18 37 37 0 119.414 113.991 5.423 0.638 1.029 S1 C7 #12 C12 18 37 37 0 119.991 113.991 6.000 0.778 1.029 C8 C7 #12 C12 37 37 37 0 120.550 119.977 0.573 0.005 0.669 C7 C8 #13 C9 37 37 37 0 119.393 119.977 -0.584 0.005 0.669 C7 C8 #13 H5 37 37 5 0 120.983 120.571 0.412 0.002 0.563 C9 C8 #13 H5 37 37 5 0 119.611 120.571 -0.960 0.011 0.563 C8 C9 #14 C10 37 37 37 0 120.822 119.977 0.845 0.010 0.669 C8 C9 #14 H6 37 37 5 0 119.059 120.571 -1.512 0.029 0.563 C10 C9 #14 H6 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 N2 C10 #15 C9 40 37 37 0 120.153 121.633 -1.480 0.051 1.045 N2 C10 #15 C11 40 37 37 0 120.155 121.633 -1.478 0.051 1.045 C9 C10 #15 C11 37 37 37 0 118.801 119.977 -1.176 0.020 0.669 C10 C11 #16 C12 37 37 37 0 120.847 119.977 0.870 0.011 0.669 C10 C11 #16 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C12 C11 #16 H7 37 37 5 0 119.030 120.571 -1.541 0.030 0.563 C7 C12 #17 C11 37 37 37 0 119.369 119.977 -0.608 0.005 0.669 C7 C12 #17 H8 37 37 5 0 121.093 120.571 0.522 0.003 0.563 C11 C12 #17 H8 37 37 5 0 119.528 120.571 -1.043 0.014 0.563 TOTAL ANGLE STRAIN ENERGY = 5.1747 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.317 -0.607 0.002 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.317 -0.607 0.002 -0.001 0.404 O1 S1 #1 C1 32 18 37 0 107.114 1.834 0.002 0.003 0.300 C1 S1 #1 O1 37 18 32 0 107.114 1.834 0.008 0.011 0.300 O1 S1 #1 C7 32 18 37 0 107.781 2.501 0.002 0.004 0.300 C7 S1 #1 O1 37 18 32 0 107.781 2.501 0.008 0.015 0.300 O2 S1 #1 C1 32 18 37 0 107.782 2.502 0.002 0.004 0.300 C1 S1 #1 O2 37 18 32 0 107.782 2.502 0.008 0.015 0.300 O2 S1 #1 C7 32 18 37 0 107.115 1.835 0.002 0.003 0.300 C7 S1 #1 O2 37 18 32 0 107.115 1.835 0.008 0.011 0.300 C1 S1 #1 C7 37 18 37 0 105.894 1.514 0.008 0.009 0.300 C7 S1 #1 C1 37 18 37 0 105.894 1.514 0.008 0.009 0.300 C4 N1 #4 H9 37 40 28 0 114.269 3.981 0.000 0.001 0.423 H9 N1 #4 C4 28 40 37 0 114.269 3.981 -0.003 -0.005 0.186 C4 N1 #4 H10 37 40 28 0 114.262 3.974 0.000 0.001 0.423 H10 N1 #4 C4 28 40 37 0 114.262 3.974 -0.003 -0.005 0.186 H9 N1 #4 H10 28 40 28 0 112.409 3.249 -0.003 -0.002 0.094 H10 N1 #4 H9 28 40 28 0 112.409 3.249 -0.003 -0.002 0.094 C10 N2 #5 H11 37 40 28 0 114.258 3.970 0.000 0.001 0.423 H11 N2 #5 C10 28 40 37 0 114.258 3.970 -0.003 -0.005 0.186 C10 N2 #5 H12 37 40 28 0 114.272 3.984 0.000 0.001 0.423 H12 N2 #5 C10 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186 H11 N2 #5 H12 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094 H12 N2 #5 H11 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094 S1 C1 #6 C2 18 37 37 0 119.990 5.999 0.008 0.061 0.500 C2 C1 #6 S1 37 37 18 0 119.990 5.999 0.021 0.097 0.300 S1 C1 #6 C6 18 37 37 0 119.414 5.423 0.008 0.055 0.500 C6 C1 #6 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300 C2 C1 #6 C6 37 37 37 0 120.551 0.574 0.021 -0.013 -0.411 C6 C1 #6 C2 37 37 37 0 120.551 0.574 0.022 -0.013 -0.411 C1 C2 #7 C3 37 37 37 0 119.370 -0.607 0.021 0.013 -0.411 C3 C2 #7 C1 37 37 37 0 119.370 -0.607 0.023 0.015 -0.411 C1 C2 #7 H1 37 37 5 0 121.093 0.522 0.021 0.007 0.250 H1 C2 #7 C1 5 37 37 0 121.093 0.522 0.004 0.001 0.279 C3 C2 #7 H1 37 37 5 0 119.527 -1.044 0.023 -0.015 0.250 H1 C2 #7 C3 5 37 37 0 119.527 -1.044 0.004 -0.003 0.279 C2 C3 #8 C4 37 37 37 0 120.848 0.871 0.023 -0.021 -0.411 C4 C3 #8 C2 37 37 37 0 120.848 0.871 0.025 -0.022 -0.411 C2 C3 #8 H2 37 37 5 0 119.029 -1.542 0.023 -0.023 0.250 H2 C3 #8 C2 5 37 37 0 119.029 -1.542 0.003 -0.004 0.279 C4 C3 #8 H2 37 37 5 0 120.122 -0.449 0.025 -0.007 0.250 H2 C3 #8 C4 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279 N1 C4 #9 C3 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901 C3 C4 #9 N1 37 37 40 0 120.153 -1.480 0.025 -0.040 0.429 N1 C4 #9 C5 40 37 37 0 120.158 -1.475 0.000 -0.001 0.901 C5 C4 #9 N1 37 37 40 0 120.158 -1.475 0.025 -0.039 0.429 C3 C4 #9 C5 37 37 37 0 118.797 -1.179 0.025 0.030 -0.411 C5 C4 #9 C3 37 37 37 0 118.797 -1.179 0.025 0.030 -0.411 C4 C5 #10 C6 37 37 37 0 120.827 0.850 0.025 -0.022 -0.411 C6 C5 #10 C4 37 37 37 0 120.827 0.850 0.023 -0.020 -0.411 C4 C5 #10 H3 37 37 5 0 120.118 -0.453 0.025 -0.007 0.250 H3 C5 #10 C4 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279 C6 C5 #10 H3 37 37 5 0 119.054 -1.517 0.023 -0.022 0.250 H3 C5 #10 C6 5 37 37 0 119.054 -1.517 0.003 -0.004 0.279 C1 C6 #11 C5 37 37 37 0 119.389 -0.588 0.022 0.013 -0.411 C5 C6 #11 C1 37 37 37 0 119.389 -0.588 0.023 0.014 -0.411 C1 C6 #11 H4 37 37 5 0 120.983 0.412 0.022 0.006 0.250 H4 C6 #11 C1 5 37 37 0 120.983 0.412 0.003 0.001 0.279 C5 C6 #11 H4 37 37 5 0 119.614 -0.957 0.023 -0.014 0.250 H4 C6 #11 C5 5 37 37 0 119.614 -0.957 0.003 -0.002 0.279 S1 C7 #12 C8 18 37 37 0 119.414 5.423 0.008 0.055 0.500 C8 C7 #12 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300 S1 C7 #12 C12 18 37 37 0 119.991 6.000 0.008 0.061 0.500 C12 C7 #12 S1 37 37 18 0 119.991 6.000 0.021 0.097 0.300 C8 C7 #12 C12 37 37 37 0 120.550 0.573 0.022 -0.013 -0.411 C12 C7 #12 C8 37 37 37 0 120.550 0.573 0.021 -0.013 -0.411 C7 C8 #13 C9 37 37 37 0 119.393 -0.584 0.022 0.013 -0.411 C9 C8 #13 C7 37 37 37 0 119.393 -0.584 0.023 0.014 -0.411 C7 C8 #13 H5 37 37 5 0 120.983 0.412 0.022 0.006 0.250 H5 C8 #13 C7 5 37 37 0 120.983 0.412 0.004 0.001 0.279 C9 C8 #13 H5 37 37 5 0 119.611 -0.960 0.023 -0.014 0.250 H5 C8 #13 C9 5 37 37 0 119.611 -0.960 0.004 -0.002 0.279 C8 C9 #14 C10 37 37 37 0 120.822 0.845 0.023 -0.020 -0.411 C10 C9 #14 C8 37 37 37 0 120.822 0.845 0.025 -0.022 -0.411 C8 C9 #14 H6 37 37 5 0 119.059 -1.512 0.023 -0.022 0.250 H6 C9 #14 C8 5 37 37 0 119.059 -1.512 0.003 -0.004 0.279 C10 C9 #14 H6 37 37 5 0 120.118 -0.453 0.025 -0.007 0.250 H6 C9 #14 C10 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279 N2 C10 #15 C9 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901 C9 C10 #15 N2 37 37 40 0 120.153 -1.480 0.025 -0.040 0.429 N2 C10 #15 C11 40 37 37 0 120.155 -1.478 0.000 -0.001 0.901 C11 C10 #15 N2 37 37 40 0 120.155 -1.478 0.025 -0.040 0.429 C9 C10 #15 C11 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411 C11 C10 #15 C9 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411 C10 C11 #16 C12 37 37 37 0 120.847 0.870 0.025 -0.022 -0.411 C12 C11 #16 C10 37 37 37 0 120.847 0.870 0.023 -0.021 -0.411 C10 C11 #16 H7 37 37 5 0 120.123 -0.448 0.025 -0.007 0.250 H7 C11 #16 C10 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 C12 C11 #16 H7 37 37 5 0 119.030 -1.541 0.023 -0.023 0.250 H7 C11 #16 C12 5 37 37 0 119.030 -1.541 0.003 -0.004 0.279 C7 C12 #17 C11 37 37 37 0 119.369 -0.608 0.021 0.013 -0.411 C11 C12 #17 C7 37 37 37 0 119.369 -0.608 0.023 0.015 -0.411 C7 C12 #17 H8 37 37 5 0 121.093 0.522 0.021 0.007 0.250 H8 C12 #17 C7 5 37 37 0 121.093 0.522 0.004 0.001 0.279 C11 C12 #17 H8 37 37 5 0 119.528 -1.043 0.023 -0.015 0.250 H8 C12 #17 C11 5 37 37 0 119.528 -1.043 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3354 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 H9 H10 #27 37 40 28 28 43.108 0.163 0.004 C4 N1 H10 H9 #26 37 40 28 28 -43.105 0.163 0.004 H9 N1 H10 C4 #9 28 40 28 37 42.366 0.157 0.004 C10 N2 H11 H12 #29 37 40 28 28 -43.104 0.163 0.004 C10 N2 H12 H11 #28 37 40 28 28 43.110 0.163 0.004 H11 N2 H12 C10 #15 28 40 28 37 -42.367 0.157 0.004 S1 C1 C2 C6 #11 18 37 37 37 2.123 0.003 0.035 S1 C1 C6 C2 #7 18 37 37 37 -2.111 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 18 2.135 0.003 0.035 C1 C2 C3 H1 #18 37 37 37 5 -1.012 0.000 0.015 C1 C2 H1 C3 #8 37 37 5 37 1.029 0.000 0.015 C3 C2 H1 C1 #6 37 37 5 37 -1.013 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.335 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.329 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 -0.333 0.000 0.015 N1 C4 C3 C5 #10 40 37 37 37 -9.441 0.090 0.046 N1 C4 C5 C3 #8 40 37 37 37 9.442 0.090 0.046 C3 C4 C5 N1 #4 37 37 37 40 -9.315 0.087 0.046 C4 C5 C6 H3 #20 37 37 37 5 -0.365 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 0.362 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 -0.358 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 1.127 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 -1.145 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 1.129 0.000 0.015 S1 C7 C8 C12 #17 18 37 37 37 -2.110 0.003 0.035 S1 C7 C12 C8 #13 18 37 37 37 2.122 0.003 0.035 C8 C7 C12 S1 #1 37 37 37 18 -2.134 0.003 0.035 C7 C8 C9 H5 #22 37 37 37 5 1.128 0.000 0.015 C7 C8 H5 C9 #14 37 37 5 37 -1.147 0.000 0.015 C9 C8 H5 C7 #12 37 37 5 37 1.131 0.000 0.015 C8 C9 C10 H6 #23 37 37 37 5 0.362 0.000 0.015 C8 C9 H6 C10 #15 37 37 5 37 -0.355 0.000 0.015 C10 C9 H6 C8 #13 37 37 5 37 0.359 0.000 0.015 N2 C10 C9 C11 #16 40 37 37 37 9.440 0.090 0.046 N2 C10 C11 C9 #14 40 37 37 37 -9.440 0.090 0.046 C9 C10 C11 N2 #5 37 37 37 40 9.314 0.087 0.046 C10 C11 C12 H7 #24 37 37 37 5 0.333 0.000 0.015 C10 C11 H7 C12 #17 37 37 5 37 -0.331 0.000 0.015 C12 C11 H7 C10 #15 37 37 5 37 0.327 0.000 0.015 C7 C12 C11 H8 #25 37 37 37 5 -1.016 0.000 0.015 C7 C12 H8 C11 #16 37 37 5 37 1.033 0.000 0.015 C11 C12 H8 C7 #12 37 37 5 37 -1.017 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5268 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.457 0.001 0.000 7.000 0.000 S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.639 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.473 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.787 0.001 0.000 7.000 0.000 S1 C7 #12 C8 #13 C9 18 37 37 37 0 179.470 0.001 0.000 7.000 0.000 S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.786 0.001 0.000 7.000 0.000 S1 C7 #12 C12 #17 C11 18 37 37 37 0 -179.455 0.001 0.000 7.000 0.000 S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.641 0.001 0.000 7.000 0.000 O1 S1 #1 C1 #6 C2 32 18 37 37 0 144.796 -0.724 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -32.767 -0.703 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C8 32 18 37 37 0 -163.567 -0.187 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C12 32 18 37 37 0 13.997 -0.759 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C2 32 18 37 37 0 13.997 -0.759 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C6 32 18 37 37 0 -163.566 -0.187 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C8 32 18 37 37 0 -32.767 -0.703 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C12 32 18 37 37 0 144.797 -0.724 -0.173 -0.965 -0.610 N1 C4 #9 C3 #8 C2 40 37 37 37 0 174.210 0.071 0.000 7.000 0.000 N1 C4 #9 C3 #8 H2 40 37 37 5 0 -5.402 0.062 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 40 37 37 37 0 -174.208 0.071 0.000 7.000 0.000 N1 C4 #9 C5 #10 H3 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000 N2 C10 #15 C9 #14 C8 40 37 37 37 0 -174.211 0.071 0.000 7.000 0.000 N2 C10 #15 C9 #14 H6 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000 N2 C10 #15 C11 #16 C12 40 37 37 37 0 174.213 0.071 0.000 7.000 0.000 N2 C10 #15 C11 #16 H7 40 37 37 5 0 -5.402 0.062 0.000 7.000 0.000 C1 S1 #1 C7 #12 C8 37 18 37 37 0 82.063 -1.267 0.000 -1.200 -0.300 C1 S1 #1 C7 #12 C12 37 18 37 37 0 -100.373 -1.389 0.000 -1.200 -0.300 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -1.589 0.005 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 37 37 37 5 0 178.028 0.008 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 1.587 0.005 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 -177.996 0.009 0.000 7.000 0.000 C2 C1 #6 S1 #1 C7 37 37 18 37 0 -100.376 -1.389 0.000 -1.200 -0.300 C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.924 0.008 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 -176.762 0.022 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 4.998 0.053 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.923 0.008 0.000 7.000 0.000 C3 C4 #9 N1 #4 H9 37 37 40 28 0 161.154 1.046 0.715 2.628 3.355 C3 C4 #9 N1 #4 H10 37 37 40 28 0 29.709 3.017 0.715 2.628 3.355 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -4.997 0.053 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 174.582 0.062 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 179.574 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000 C5 C4 #9 N1 #4 H9 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355 C5 C4 #9 N1 #4 H10 37 37 40 28 0 -161.227 1.038 0.715 2.628 3.355 C5 C4 #9 C3 #8 H2 37 37 37 5 0 -174.614 0.062 0.000 7.000 0.000 C6 C1 #6 S1 #1 C7 37 37 18 37 0 82.061 -1.267 0.000 -1.200 -0.300 C6 C1 #6 C2 #7 H1 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 1.590 0.005 0.000 7.000 0.000 C7 C8 #13 C9 #14 H6 37 37 37 5 0 -177.996 0.009 0.000 7.000 0.000 C7 C12 #17 C11 #16 C10 37 37 37 37 0 -1.592 0.005 0.000 7.000 0.000 C7 C12 #17 C11 #16 H7 37 37 37 5 0 178.027 0.008 0.000 7.000 0.000 C8 C7 #12 C12 #17 C11 37 37 37 37 0 -1.919 0.008 0.000 7.000 0.000 C8 C7 #12 C12 #17 H8 37 37 37 5 0 176.895 0.021 0.000 7.000 0.000 C8 C9 #14 C10 #15 C11 37 37 37 37 0 -4.998 0.053 0.000 7.000 0.000 C9 C8 #13 C7 #12 C12 37 37 37 37 0 1.920 0.008 0.000 7.000 0.000 C9 C10 #15 N2 #5 H11 37 37 40 28 0 -161.228 1.038 0.715 2.628 3.355 C9 C10 #15 N2 #5 H12 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355 C9 C10 #15 C11 #16 C12 37 37 37 37 0 5.000 0.053 0.000 7.000 0.000 C9 C10 #15 C11 #16 H7 37 37 37 5 0 -174.614 0.062 0.000 7.000 0.000 C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000 C10 C11 #16 C12 #17 H8 37 37 37 5 0 179.575 0.000 0.000 7.000 0.000 C11 C10 #15 N2 #5 H11 37 37 40 28 0 29.706 3.017 0.715 2.628 3.355 C11 C10 #15 N2 #5 H12 37 37 40 28 0 161.152 1.046 0.715 2.628 3.355 C11 C10 #15 C9 #14 H6 37 37 37 5 0 174.584 0.062 0.000 7.000 0.000 C12 C7 #12 C8 #13 H5 37 37 37 5 0 -176.764 0.022 0.000 7.000 0.000 H1 C2 #7 C3 #8 H2 5 37 37 5 0 -0.810 0.001 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.709 0.001 0.000 7.000 0.000 H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000 H7 C11 #16 C12 #17 H8 5 37 37 5 0 -0.806 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.3511 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.916 31.265 62.792 -31.526 17.478 6.173 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 N1 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068 C2 #7 O1 #2 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064 C2 #7 O2 #3 2.941 1.120 1.995 -0.875 8.118 3.955 0.064 C2 #7 N1 #4 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133 C3 #8 O2 #3 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064 C4 #9 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133 C4 #9 C1 #6 2.799 3.897 5.729 -1.833 -0.079 4.193 0.068 C5 #10 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133 C5 #10 O1 #2 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064 C5 #10 C2 #7 2.791 4.007 5.873 -1.866 1.972 4.193 0.068 C6 #11 O1 #2 2.987 0.913 1.705 -0.792 7.995 3.955 0.064 C6 #11 O2 #3 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064 C6 #11 N1 #4 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068 C6 #11 C3 #8 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 C7 #12 N2 #5 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068 C7 #12 C2 #7 3.729 0.000 0.291 -0.291 0.089 4.193 0.068 C7 #12 C5 #10 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068 C7 #12 C6 #11 3.540 0.128 0.536 -0.407 0.094 4.193 0.068 C8 #13 O1 #2 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064 C8 #13 O2 #3 2.987 0.913 1.705 -0.792 7.995 3.955 0.064 C8 #13 N2 #5 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068 C8 #13 C1 #6 3.540 0.128 0.536 -0.407 0.094 4.193 0.068 C8 #13 C2 #7 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068 C8 #13 C6 #11 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068 C9 #14 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133 C9 #14 O2 #3 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064 C9 #14 C1 #6 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068 C10 #15 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133 C10 #15 C7 #12 2.799 3.897 5.730 -1.833 -0.079 4.193 0.068 C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133 C11 #16 O1 #2 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064 C11 #16 C8 #13 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C12 #17 O1 #2 2.941 1.119 1.995 -0.875 8.118 3.955 0.064 C12 #17 O2 #3 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064 C12 #17 N2 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 C12 #17 C1 #6 3.729 0.000 0.291 -0.291 0.089 4.193 0.068 C12 #17 C2 #7 4.838 -0.043 0.010 -0.053 1.528 4.193 0.068 C12 #17 C6 #11 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068 C12 #17 C9 #14 2.791 4.006 5.872 -1.866 1.972 4.193 0.068 H1 #18 S1 #1 2.910 0.330 0.796 -0.466 16.633 3.643 0.054 H1 #18 O2 #3 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034 H1 #18 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H1 #18 C5 #10 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #18 C6 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H1 #18 C7 #12 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025 H1 #18 C8 #13 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025 H2 #19 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030 H2 #19 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #19 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #19 C6 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2 #19 H1 #18 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H3 #20 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030 H3 #20 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H3 #20 C2 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H3 #20 C3 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #21 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054 H4 #21 O1 #2 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034 H4 #21 C2 #7 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H4 #21 C3 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H4 #21 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #21 C7 #12 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025 H4 #21 C12 #17 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025 H4 #21 H3 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H5 #22 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054 H5 #22 O2 #3 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034 H5 #22 C1 #6 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025 H5 #22 C2 #7 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025 H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #22 C11 #16 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H5 #22 C12 #17 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #23 N2 #5 2.662 0.486 0.879 -0.392 -12.397 3.563 0.030 H6 #23 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H6 #23 C11 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #23 C12 #17 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H6 #23 H5 #22 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H7 #24 N2 #5 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030 H7 #24 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H7 #24 C8 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #24 C9 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #25 S1 #1 2.910 0.330 0.796 -0.466 16.632 3.643 0.054 H8 #25 O1 #2 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034 H8 #25 C1 #6 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025 H8 #25 C6 #11 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025 H8 #25 C8 #13 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H8 #25 C9 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #25 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H8 #25 H7 #24 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H9 #26 C3 #8 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H9 #26 C5 #10 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031 H9 #26 H3 #20 2.426 0.014 0.119 -0.105 8.046 2.792 0.021 H10 #27 C3 #8 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031 H10 #27 C5 #10 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H10 #27 H2 #19 2.426 0.014 0.120 -0.106 8.048 2.792 0.021 H11 #28 C9 #14 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H11 #28 C11 #16 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031 H11 #28 H7 #24 2.426 0.014 0.120 -0.106 8.048 2.792 0.021 H12 #29 C9 #14 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031 H12 #29 C11 #16 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H12 #29 H6 #23 2.426 0.014 0.119 -0.105 8.046 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DARDEF RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON O OR S 6 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1 N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63 N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1 H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5 H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5 H162 #29 5 H163 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC H162 #29 HC H163 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369 N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332 N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.98389 Bond Stretching 1.80370 Angle Bending 9.80520 Out-of-Plane Bending -0.35044 Stretch-Bend -1.17577 Bond Torsion Rotatable Bonds -0.21989 Ring Bonds 8.73257 Total Torsion 8.51268 Nonbonded vdW Repulsion 36.96613 vdW Attraction -26.33239 Net vdW 10.63374 Electrostatic -46.21300 RMS gradient = 2.02E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S2 #2 1 15 0 1.818 1.805 0.013 0.033 2.893 C1 #1 C8 #8 1 1 0 1.524 1.508 0.016 0.075 4.258 C1 #1 H11 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #1 H12 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 S2 #2 C3 #3 15 3 0 1.767 1.748 0.019 0.084 3.536 C3 #3 N4 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110 C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.026 10.077 N4 #4 C5 #5 40 1 0 1.460 1.446 0.014 0.065 4.922 N4 #4 C8 #8 40 1 0 1.460 1.446 0.014 0.068 4.922 C5 #5 S6 #6 1 15 0 1.854 1.805 0.049 0.447 2.893 C5 #5 C11 #11 1 64 0 1.514 1.469 0.045 0.609 4.518 C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 S6 #6 C7 #7 15 1 0 1.814 1.805 0.009 0.018 2.893 C7 #7 C8 #8 1 1 0 1.528 1.508 0.020 0.116 4.258 C7 #7 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H72 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.006 4.763 C10 #10 H101 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H102 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H103 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 C12 #12 64 63 0 1.387 1.377 0.010 0.050 7.118 C11 #11 N15 #15 64 66 0 1.390 1.369 0.021 0.130 4.456 C12 #12 N13 #13 63 39 0 1.372 1.364 0.008 0.028 6.301 C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.027 4.481 N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301 N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112 C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326 C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531 C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8037 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 C1 #1 C8 15 1 1 0 105.669 107.397 -1.728 0.049 0.743 S2 C1 #1 H11 15 1 5 0 107.463 109.609 -2.146 0.059 0.576 S2 C1 #1 H12 15 1 5 0 111.632 109.609 2.023 0.051 0.576 C8 C1 #1 H11 1 1 5 0 110.245 110.549 -0.304 0.001 0.636 C8 C1 #1 H12 1 1 5 0 113.075 110.549 2.526 0.087 0.636 H11 C1 #1 H12 5 1 5 0 108.603 108.836 -0.233 0.001 0.516 C1 S2 #2 C3 1 15 3 0 93.063 97.326 -4.263 0.543 1.325 S2 C3 #3 N4 15 3 40 0 110.314 117.388 -7.074 1.227 1.066 S2 C3 #3 N9 15 3 9 0 125.074 119.679 5.395 0.636 1.036 N4 C3 #3 N9 40 3 9 0 124.601 128.078 -3.477 0.229 0.844 C3 N4 #4 C5 3 40 1 0 120.750 118.319 2.431 0.128 1.007 C3 N4 #4 C8 3 40 1 0 116.382 118.319 -1.937 0.084 1.007 C5 N4 #4 C8 1 40 1 0 111.559 113.703 -2.144 0.109 1.064 N4 C5 #5 S6 40 1 15 0 104.894 111.005 -6.111 0.981 1.149 N4 C5 #5 C11 40 1 64 0 115.579 116.376 -0.797 0.014 1.000 N4 C5 #5 H5 40 1 5 0 111.716 109.870 1.846 0.053 0.719 S6 C5 #5 C11 15 1 64 0 109.320 110.703 -1.383 0.045 1.059 S6 C5 #5 H5 15 1 5 0 106.051 109.609 -3.558 0.164 0.576 C11 C5 #5 H5 64 1 5 0 108.787 110.457 -1.670 0.038 0.622 C5 S6 #6 C7 1 15 1 0 94.028 97.335 -3.307 0.406 1.654 S6 C7 #7 C8 15 1 1 0 104.483 107.397 -2.914 0.141 0.743 S6 C7 #7 H71 15 1 5 0 108.269 109.609 -1.340 0.023 0.576 S6 C7 #7 H72 15 1 5 0 111.199 109.609 1.590 0.032 0.576 C8 C7 #7 H71 1 1 5 0 112.384 110.549 1.835 0.046 0.636 C8 C7 #7 H72 1 1 5 0 111.904 110.549 1.355 0.025 0.636 H71 C7 #7 H72 5 1 5 0 108.529 108.836 -0.307 0.001 0.516 C1 C8 #8 N4 1 1 40 0 107.310 108.678 -1.368 0.047 1.130 C1 C8 #8 C7 1 1 1 0 114.193 109.608 4.585 0.380 0.851 C1 C8 #8 H8 1 1 5 0 108.796 110.549 -1.753 0.043 0.636 N4 C8 #8 C7 40 1 1 0 106.589 108.678 -2.089 0.110 1.130 N4 C8 #8 H8 40 1 5 0 110.662 109.870 0.792 0.010 0.719 C7 C8 #8 H8 1 1 5 0 109.260 110.549 -1.289 0.023 0.636 C3 N9 #9 C10 3 9 1 0 119.988 106.409 13.579 3.213 0.878 N9 C10 #10 H101 9 1 5 0 108.733 109.894 -1.161 0.022 0.733 N9 C10 #10 H102 9 1 5 0 111.782 109.894 1.888 0.057 0.733 N9 C10 #10 H103 9 1 5 0 111.859 109.894 1.965 0.061 0.733 H101 C10 #10 H102 5 1 5 0 107.007 108.836 -1.829 0.038 0.516 H101 C10 #10 H103 5 1 5 0 106.979 108.836 -1.857 0.040 0.516 H102 C10 #10 H103 5 1 5 0 110.233 108.836 1.397 0.022 0.516 C5 C11 #11 C12 1 64 63 0 128.703 128.041 0.662 0.007 0.776 C5 C11 #11 N15 1 64 66 0 121.641 120.685 0.956 0.019 0.952 C12 C11 #11 N15 63 64 66 0 109.646 111.621 -1.975 0.090 1.038 C11 C12 #12 N13 64 63 39 0 105.139 107.255 -2.116 0.081 0.813 C11 C12 #12 C16 64 63 1 0 131.727 131.378 0.349 0.002 0.737 N13 C12 #12 C16 39 63 1 0 123.133 121.832 1.301 0.034 0.935 C12 N13 #13 C14 63 39 63 0 107.905 109.599 -1.694 0.073 1.152 C12 N13 #13 H13 63 39 23 0 126.441 127.770 -1.329 0.022 0.551 C14 N13 #13 H13 63 39 23 0 125.652 127.770 -2.118 0.055 0.551 N13 C14 #14 N15 39 63 66 0 111.562 110.865 0.697 0.011 1.012 N13 C14 #14 H14 39 63 5 0 122.499 121.127 1.372 0.025 0.617 N15 C14 #14 H14 66 63 5 0 125.939 125.134 0.805 0.009 0.643 C11 N15 #15 C14 64 66 63 0 105.745 103.779 1.966 0.101 1.206 C12 C16 #16 H161 63 1 5 0 110.375 110.467 -0.092 0.000 0.621 C12 C16 #16 H162 63 1 5 0 111.635 110.467 1.168 0.018 0.621 C12 C16 #16 H163 63 1 5 0 110.366 110.467 -0.101 0.000 0.621 H161 C16 #16 H162 5 1 5 0 108.007 108.836 -0.829 0.008 0.516 H161 C16 #16 H163 5 1 5 0 108.336 108.836 -0.500 0.003 0.516 H162 C16 #16 H163 5 1 5 0 108.012 108.836 -0.824 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8052 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 C1 #1 C8 15 1 1 0 105.669 -1.728 0.013 -0.012 0.217 C8 C1 #1 S2 1 1 15 0 105.669 -1.728 0.016 -0.010 0.139 S2 C1 #1 H11 15 1 5 0 107.463 -2.146 0.013 -0.018 0.255 H11 C1 #1 S2 5 1 15 0 107.463 -2.146 0.002 0.000 0.018 S2 C1 #1 H12 15 1 5 0 111.632 2.023 0.013 0.016 0.255 H12 C1 #1 S2 5 1 15 0 111.632 2.023 0.001 0.000 0.018 C8 C1 #1 H11 1 1 5 0 110.245 -0.304 0.016 -0.003 0.227 H11 C1 #1 C8 5 1 1 0 110.245 -0.304 0.002 0.000 0.070 C8 C1 #1 H12 1 1 5 0 113.075 2.526 0.016 0.023 0.227 H12 C1 #1 C8 5 1 1 0 113.075 2.526 0.001 0.000 0.070 H11 C1 #1 H12 5 1 5 0 108.603 -0.233 0.002 0.000 0.115 H12 C1 #1 H11 5 1 5 0 108.603 -0.233 0.001 0.000 0.115 C1 S2 #2 C3 1 15 3 0 93.063 -4.263 0.013 -0.041 0.300 C3 S2 #2 C1 3 15 1 0 93.063 -4.263 0.019 -0.059 0.300 S2 C3 #3 N4 15 3 40 0 110.314 -7.074 0.019 -0.165 0.500 N4 C3 #3 S2 40 3 15 0 110.314 -7.074 -0.001 0.004 0.300 S2 C3 #3 N9 15 3 9 0 125.074 5.395 0.019 0.125 0.500 N9 C3 #3 S2 9 3 15 0 125.074 5.395 -0.006 -0.024 0.300 N4 C3 #3 N9 40 3 9 0 124.601 -3.477 -0.001 0.002 0.260 N9 C3 #3 N4 9 3 40 0 124.601 -3.477 -0.006 0.035 0.680 C3 N4 #4 C5 3 40 1 0 120.750 2.431 -0.001 -0.002 0.300 C5 N4 #4 C3 1 40 3 0 120.750 2.431 0.014 0.025 0.300 C3 N4 #4 C8 3 40 1 0 116.382 -1.937 -0.001 0.001 0.300 C8 N4 #4 C3 1 40 3 0 116.382 -1.937 0.014 -0.021 0.300 C5 N4 #4 C8 1 40 1 0 111.559 -2.144 0.014 -0.022 0.300 C8 N4 #4 C5 1 40 1 0 111.559 -2.144 0.014 -0.023 0.300 N4 C5 #5 S6 40 1 15 0 104.894 -6.111 0.014 -0.063 0.300 S6 C5 #5 N4 15 1 40 0 104.894 -6.111 0.049 -0.373 0.500 N4 C5 #5 C11 40 1 64 0 115.579 -0.797 0.014 -0.008 0.300 C11 C5 #5 N4 64 1 40 0 115.579 -0.797 0.045 -0.027 0.300 N4 C5 #5 H5 40 1 5 0 111.716 1.846 0.014 0.021 0.335 H5 C5 #5 N4 5 1 40 0 111.716 1.846 0.002 0.000 0.023 S6 C5 #5 C11 15 1 64 0 109.320 -1.383 0.049 -0.084 0.500 C11 C5 #5 S6 64 1 15 0 109.320 -1.383 0.045 -0.047 0.300 S6 C5 #5 H5 15 1 5 0 106.051 -3.558 0.049 -0.111 0.255 H5 C5 #5 S6 5 1 15 0 106.051 -3.558 0.002 0.000 0.018 C11 C5 #5 H5 64 1 5 0 108.787 -1.670 0.045 -0.057 0.300 H5 C5 #5 C11 5 1 64 0 108.787 -1.670 0.002 -0.001 0.100 C5 S6 #6 C7 1 15 1 0 94.028 -3.307 0.049 -0.050 0.125 C7 S6 #6 C5 1 15 1 0 94.028 -3.307 0.009 -0.010 0.125 S6 C7 #7 C8 15 1 1 0 104.483 -2.914 0.009 -0.015 0.217 C8 C7 #7 S6 1 1 15 0 104.483 -2.914 0.020 -0.020 0.139 S6 C7 #7 H71 15 1 5 0 108.269 -1.340 0.009 -0.008 0.255 H71 C7 #7 S6 5 1 15 0 108.269 -1.340 0.002 0.000 0.018 S6 C7 #7 H72 15 1 5 0 111.199 1.590 0.009 0.009 0.255 H72 C7 #7 S6 5 1 15 0 111.199 1.590 0.001 0.000 0.018 C8 C7 #7 H71 1 1 5 0 112.384 1.835 0.020 0.021 0.227 H71 C7 #7 C8 5 1 1 0 112.384 1.835 0.002 0.001 0.070 C8 C7 #7 H72 1 1 5 0 111.904 1.355 0.020 0.015 0.227 H72 C7 #7 C8 5 1 1 0 111.904 1.355 0.001 0.000 0.070 H71 C7 #7 H72 5 1 5 0 108.529 -0.307 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.529 -0.307 0.001 0.000 0.115 C1 C8 #8 N4 1 1 40 0 107.310 -1.368 0.016 -0.016 0.300 N4 C8 #8 C1 40 1 1 0 107.310 -1.368 0.014 -0.015 0.300 C1 C8 #8 C7 1 1 1 0 114.193 4.585 0.016 0.038 0.206 C7 C8 #8 C1 1 1 1 0 114.193 4.585 0.020 0.047 0.206 C1 C8 #8 H8 1 1 5 0 108.796 -1.753 0.016 -0.016 0.227 H8 C8 #8 C1 5 1 1 0 108.796 -1.753 0.005 -0.001 0.070 N4 C8 #8 C7 40 1 1 0 106.589 -2.089 0.014 -0.022 0.300 C7 C8 #8 N4 1 1 40 0 106.589 -2.089 0.020 -0.031 0.300 N4 C8 #8 H8 40 1 5 0 110.662 0.792 0.014 0.009 0.335 H8 C8 #8 N4 5 1 40 0 110.662 0.792 0.005 0.000 0.023 C7 C8 #8 H8 1 1 5 0 109.260 -1.289 0.020 -0.015 0.227 H8 C8 #8 C7 5 1 1 0 109.260 -1.289 0.005 -0.001 0.070 C3 N9 #9 C10 3 9 1 0 119.988 13.579 -0.006 -0.117 0.580 C10 N9 #9 C3 1 9 3 0 119.988 13.579 -0.004 -0.044 0.326 N9 C10 #10 H101 9 1 5 0 108.733 -1.161 -0.004 0.005 0.418 H101 C10 #10 N9 5 1 9 0 108.733 -1.161 0.002 0.000 0.040 N9 C10 #10 H102 9 1 5 0 111.782 1.888 -0.004 -0.008 0.418 H102 C10 #10 N9 5 1 9 0 111.782 1.888 0.002 0.000 0.040 N9 C10 #10 H103 9 1 5 0 111.859 1.965 -0.004 -0.008 0.418 H103 C10 #10 N9 5 1 9 0 111.859 1.965 0.002 0.000 0.040 H101 C10 #10 H102 5 1 5 0 107.007 -1.829 0.002 -0.001 0.115 H102 C10 #10 H101 5 1 5 0 107.007 -1.829 0.002 -0.001 0.115 H101 C10 #10 H103 5 1 5 0 106.979 -1.857 0.002 -0.001 0.115 H103 C10 #10 H101 5 1 5 0 106.979 -1.857 0.002 -0.001 0.115 H102 C10 #10 H103 5 1 5 0 110.233 1.397 0.002 0.001 0.115 H103 C10 #10 H102 5 1 5 0 110.233 1.397 0.002 0.001 0.115 C5 C11 #11 C12 1 64 63 0 128.703 0.662 0.045 0.023 0.300 C12 C11 #11 C5 63 64 1 0 128.703 0.662 0.010 0.005 0.300 C5 C11 #11 N15 1 64 66 0 121.641 0.956 0.045 0.033 0.300 N15 C11 #11 C5 66 64 1 0 121.641 0.956 0.021 0.015 0.300 C12 C11 #11 N15 63 64 66 0 109.646 -1.975 0.010 -0.008 0.171 N15 C11 #11 C12 66 64 63 0 109.646 -1.975 0.021 -0.008 0.078 C11 C12 #12 N13 64 63 39 0 105.139 -2.116 0.010 -0.022 0.409 N13 C12 #12 C11 39 63 64 0 105.139 -2.116 0.008 -0.018 0.422 C11 C12 #12 C16 64 63 1 0 131.727 0.349 0.010 0.003 0.300 C16 C12 #12 C11 1 63 64 0 131.727 0.349 0.009 0.002 0.300 N13 C12 #12 C16 39 63 1 0 123.133 1.301 0.008 0.008 0.300 C16 C12 #12 N13 1 63 39 0 123.133 1.301 0.009 0.009 0.300 C12 N13 #13 C14 63 39 63 0 107.905 -1.694 0.008 -0.016 0.469 C14 N13 #13 C12 63 39 63 0 107.905 -1.694 0.000 0.000 0.469 C12 N13 #13 H13 63 39 23 0 126.441 -1.329 0.008 -0.011 0.422 H13 N13 #13 C12 23 39 63 0 126.441 -1.329 -0.001 -0.001 -0.131 C14 N13 #13 H13 63 39 23 0 125.652 -2.118 0.000 0.000 0.422 H13 N13 #13 C14 23 39 63 0 125.652 -2.118 -0.001 -0.001 -0.131 N13 C14 #14 N15 39 63 66 0 111.562 0.697 0.000 0.000 0.436 N15 C14 #14 N13 66 63 39 0 111.562 0.697 -0.002 -0.002 0.525 N13 C14 #14 H14 39 63 5 0 122.499 1.372 0.000 0.000 0.654 H14 C14 #14 N13 5 63 39 0 122.499 1.372 0.002 0.000 0.009 N15 C14 #14 H14 66 63 5 0 125.939 0.805 -0.002 -0.002 0.464 H14 C14 #14 N15 5 63 66 0 125.939 0.805 0.002 0.000 0.110 C11 N15 #15 C14 64 66 63 0 105.745 1.966 0.021 -0.018 -0.173 C14 N15 #15 C11 63 66 64 0 105.745 1.966 -0.002 -0.002 0.213 C12 C16 #16 H161 63 1 5 0 110.375 -0.092 0.009 -0.001 0.300 H161 C16 #16 C12 5 1 63 0 110.375 -0.092 0.002 0.000 0.100 C12 C16 #16 H162 63 1 5 0 111.635 1.168 0.009 0.008 0.300 H162 C16 #16 C12 5 1 63 0 111.635 1.168 0.002 0.000 0.100 C12 C16 #16 H163 63 1 5 0 110.366 -0.101 0.009 -0.001 0.300 H163 C16 #16 C12 5 1 63 0 110.366 -0.101 0.002 0.000 0.100 H161 C16 #16 H162 5 1 5 0 108.007 -0.829 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.007 -0.829 0.002 0.000 0.115 H161 C16 #16 H163 5 1 5 0 108.336 -0.500 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.336 -0.500 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 108.012 -0.824 0.002 0.000 0.115 H163 C16 #16 H162 5 1 5 0 108.012 -0.824 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1758 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C3 N4 N9 #9 15 3 40 9 0.936 0.002 0.130 S2 C3 N9 N4 #4 15 3 9 40 -1.072 0.003 0.130 N4 C3 N9 S2 #2 40 3 9 15 1.066 0.003 0.130 C3 N4 C5 C8 #8 3 40 1 1 -34.682 -0.132 -0.005 C3 N4 C8 C5 #5 3 40 1 1 33.085 -0.120 -0.005 C5 N4 C8 C3 #3 1 40 1 3 -31.723 -0.110 -0.005 C5 C11 C12 N15 #15 1 64 63 66 1.051 0.001 0.040 C5 C11 N15 C12 #12 1 64 66 63 -0.963 0.001 0.040 C12 C11 N15 C5 #5 63 64 66 1 0.871 0.001 0.040 C11 C12 N13 C16 #16 64 63 39 1 -0.272 0.000 0.050 C11 C12 C16 N13 #13 64 63 1 39 0.352 0.000 0.050 N13 C12 C16 C11 #11 39 63 1 64 -0.313 0.000 0.050 C12 N13 C14 H13 #26 63 39 63 23 -0.328 0.000 -0.014 C12 N13 H13 C14 #14 63 39 23 63 0.388 0.000 -0.014 C14 N13 H13 C12 #12 63 39 23 63 -0.384 0.000 -0.014 N13 C14 N15 H14 #27 39 63 66 5 -0.088 0.000 0.068 N13 C14 H14 N15 #15 39 63 5 66 0.097 0.000 0.068 N15 C14 H14 N13 #13 66 63 5 39 -0.101 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3504 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S2 #2 C3 #3 N4 1 15 3 40 5 -5.971 0.015 0.000 1.423 0.000 C1 S2 #2 C3 #3 N9 1 15 3 9 0 175.173 0.010 0.000 1.423 0.000 C1 C8 #8 N4 #4 C3 1 1 40 3 5 25.800 0.181 0.000 0.000 0.297 C1 C8 #8 N4 #4 C5 1 1 40 1 0 169.859 0.017 0.000 0.000 0.250 C1 C8 #8 C7 #7 S6 1 1 1 15 0 -156.970 0.078 -0.714 0.698 0.000 C1 C8 #8 C7 #7 H71 1 1 1 5 0 -39.807 0.374 0.639 -0.630 0.264 C1 C8 #8 C7 #7 H72 1 1 1 5 0 82.607 -0.177 0.639 -0.630 0.264 S2 C1 #1 C8 #8 N4 15 1 1 40 5 -27.433 0.869 0.200 -0.800 1.500 S2 C1 #1 C8 #8 C7 15 1 1 1 0 90.462 0.344 -0.714 0.698 0.000 S2 C1 #1 C8 #8 H8 15 1 1 5 0 -147.201 0.112 1.142 -0.644 0.367 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -151.437 0.892 0.000 3.900 0.000 S2 C3 #3 N4 #4 C8 15 3 40 1 5 -10.870 0.128 0.000 3.600 0.000 S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.127 0.006 0.000 16.000 0.000 C3 S2 #2 C1 #1 C8 3 15 1 1 5 19.450 0.256 0.000 0.000 0.336 C3 S2 #2 C1 #1 H11 3 15 1 5 0 -98.261 0.284 0.000 0.000 0.400 C3 S2 #2 C1 #1 H12 3 15 1 5 0 142.759 0.274 0.000 0.000 0.400 C3 N4 #4 C5 #5 S6 3 40 1 15 0 110.925 0.236 0.000 0.000 0.250 C3 N4 #4 C5 #5 C11 3 40 1 64 0 -128.622 0.237 0.000 0.000 0.250 C3 N4 #4 C5 #5 H5 3 40 1 5 0 -3.525 0.248 0.000 0.000 0.250 C3 N4 #4 C8 #8 C7 3 40 1 1 0 -96.934 0.169 0.000 0.000 0.250 C3 N4 #4 C8 #8 H8 3 40 1 5 0 144.369 0.161 0.000 0.000 0.250 C3 N9 #9 C10 #10 H101 3 9 1 5 0 -179.134 0.000 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H102 3 9 1 5 0 62.955 -0.119 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H103 3 9 1 5 0 -61.210 -0.107 0.204 -0.335 -0.352 N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.824 0.000 -0.758 18.216 -0.188 N4 C5 #5 S6 #6 C7 40 1 15 1 5 6.082 0.328 0.000 0.000 0.336 N4 C5 #5 C11 #11 C12 40 1 64 63 0 126.524 0.000 0.000 0.000 0.000 N4 C5 #5 C11 #11 N15 40 1 64 66 0 -52.241 0.000 0.000 0.000 0.000 N4 C8 #8 C1 #1 H11 40 1 1 5 0 88.394 0.137 0.000 0.000 0.300 N4 C8 #8 C1 #1 H12 40 1 1 5 0 -149.822 0.151 0.000 0.000 0.300 N4 C8 #8 C7 #7 S6 40 1 1 15 5 -38.663 0.287 0.200 -0.800 1.500 N4 C8 #8 C7 #7 H71 40 1 1 5 0 78.500 0.065 0.000 0.000 0.300 N4 C8 #8 C7 #7 H72 40 1 1 5 0 -159.087 0.081 0.000 0.000 0.300 C5 N4 #4 C3 #3 N9 1 40 3 9 0 27.426 0.827 0.000 3.900 0.000 C5 N4 #4 C8 #8 C7 1 40 1 1 5 47.126 0.032 0.000 0.000 0.297 C5 N4 #4 C8 #8 H8 1 40 1 5 0 -71.571 0.022 0.000 0.000 0.250 C5 S6 #6 C7 #7 C8 1 15 1 1 5 18.387 0.264 0.000 0.000 0.336 C5 S6 #6 C7 #7 H71 1 15 1 5 0 -101.577 0.586 1.143 -0.231 0.447 C5 S6 #6 C7 #7 H72 1 15 1 5 0 139.280 0.383 1.143 -0.231 0.447 C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.364 0.001 0.000 7.000 0.000 C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.271 0.000 0.000 7.000 0.000 C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.439 0.001 0.000 7.000 0.000 S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.353 0.138 0.000 0.000 0.297 S6 C5 #5 C11 #11 C12 15 1 64 63 0 -115.457 0.000 0.000 0.000 0.000 S6 C5 #5 C11 #11 N15 15 1 64 66 0 65.778 0.000 0.000 0.000 0.000 S6 C7 #7 C8 #8 H8 15 1 1 5 0 80.947 0.133 1.142 -0.644 0.367 C7 S6 #6 C5 #5 C11 1 15 1 64 0 -118.436 0.399 0.000 0.000 0.400 C7 S6 #6 C5 #5 H5 1 15 1 5 0 124.436 0.532 1.143 -0.231 0.447 C7 C8 #8 C1 #1 H11 1 1 1 5 0 -153.711 0.016 0.639 -0.630 0.264 C7 C8 #8 C1 #1 H12 1 1 1 5 0 -31.927 0.533 0.639 -0.630 0.264 C8 N4 #4 C3 #3 N9 1 40 3 9 0 167.993 0.169 0.000 3.900 0.000 C8 N4 #4 C5 #5 C11 1 40 1 64 0 89.100 0.119 0.000 0.000 0.250 C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.803 0.152 0.000 0.000 0.250 C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.316 0.000 0.000 4.000 0.000 C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.908 0.000 0.000 4.000 0.000 C11 C12 #12 C16 #16 H161 64 63 1 5 0 -59.351 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.489 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.373 0.000 0.000 0.000 0.000 C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.260 0.000 0.000 7.000 0.000 C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.849 0.000 0.000 7.000 0.000 C12 C11 #11 C5 #5 H5 63 64 1 5 0 -0.069 0.000 0.000 0.000 0.000 C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.462 0.000 0.000 7.000 0.000 C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.037 0.000 0.000 4.000 0.000 C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.859 0.000 0.000 4.000 0.000 N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.480 0.000 0.000 7.000 0.000 N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.229 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.091 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H163 39 63 1 5 0 -120.047 0.000 0.000 0.000 0.000 C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.359 0.000 0.000 4.000 0.000 N15 C11 #11 C5 #5 H5 66 64 1 5 0 -178.834 0.000 0.000 0.000 0.000 N15 C11 #11 C12 #12 C16 66 64 63 1 0 179.155 0.002 0.000 7.000 0.000 N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.633 0.000 0.000 4.000 0.000 C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.233 0.000 0.000 4.000 0.000 H11 C1 #1 C8 #8 H8 5 1 1 5 0 -31.374 0.033 0.284 -1.386 0.314 H12 C1 #1 C8 #8 H8 5 1 1 5 0 90.410 -1.085 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H8 5 1 1 5 0 -161.890 -0.061 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H8 5 1 1 5 0 -39.477 -0.226 0.284 -1.386 0.314 H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.263 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.5127 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -35.799 10.634 36.966 -26.332 -46.213 -0.220 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 3.722 -0.058 0.138 -0.196 11.848 3.938 0.068 C5 #5 S2 #2 3.926 -0.103 0.282 -0.386 -18.128 4.180 0.128 S6 #6 C1 #1 4.038 -0.122 0.199 -0.321 -6.446 4.180 0.128 S6 #6 S2 #2 4.580 -0.248 0.146 -0.394 12.240 4.369 0.268 S6 #6 C3 #3 3.612 0.133 0.821 -0.688 -20.052 4.198 0.129 C7 #7 S2 #2 3.467 0.377 1.241 -0.864 -6.043 4.180 0.128 C7 #7 C3 #3 3.218 0.305 0.827 -0.522 11.236 3.961 0.068 N9 #9 C1 #1 3.869 -0.069 0.069 -0.138 -10.173 3.867 0.069 N9 #9 C5 #5 2.903 1.064 1.950 -0.887 -45.786 3.867 0.069 N9 #9 S6 #6 4.250 -0.121 0.086 -0.208 24.726 4.127 0.126 N9 #9 C7 #7 4.263 -0.054 0.020 -0.073 -12.325 3.867 0.069 N9 #9 C8 #8 3.617 -0.054 0.161 -0.215 -17.450 3.867 0.069 C10 #10 S2 #2 3.032 3.030 5.075 -2.044 -7.376 4.180 0.128 C10 #10 N4 #4 3.670 -0.055 0.157 -0.213 -12.981 3.914 0.070 C10 #10 C5 #5 4.336 -0.053 0.019 -0.072 14.531 3.938 0.068 C11 #11 C1 #1 4.622 -0.045 0.013 -0.058 0.755 4.075 0.067 C11 #11 S2 #2 5.090 -0.072 0.014 -0.086 -1.107 4.286 0.134 C11 #11 C3 #3 3.629 0.005 0.299 -0.294 2.005 4.095 0.067 C11 #11 C7 #7 3.734 -0.036 0.199 -0.235 0.699 4.075 0.067 C11 #11 C8 #8 3.267 0.381 0.939 -0.558 1.280 4.075 0.067 C11 #11 N9 #9 3.979 -0.066 0.074 -0.141 -2.650 4.015 0.066 C12 #12 C3 #3 4.582 -0.049 0.015 -0.064 -15.239 4.095 0.067 C12 #12 N4 #4 3.698 -0.032 0.215 -0.248 17.369 4.055 0.068 C12 #12 S6 #6 3.851 -0.030 0.508 -0.537 9.739 4.286 0.134 C12 #12 C8 #8 4.624 -0.045 0.013 -0.058 -8.696 4.075 0.067 C12 #12 N9 #9 4.594 -0.043 0.011 -0.055 16.503 4.015 0.066 N13 #13 C5 #5 3.678 -0.049 0.178 -0.227 1.730 3.961 0.070 N13 #13 S6 #6 4.720 -0.094 0.029 -0.123 -1.063 4.198 0.133 C14 #14 N4 #4 4.261 -0.062 0.036 -0.098 -2.216 4.055 0.068 C14 #14 C5 #5 3.600 0.011 0.309 -0.298 1.943 4.075 0.067 C14 #14 S6 #6 4.422 -0.129 0.089 -0.218 -1.247 4.286 0.134 C14 #14 C8 #8 4.592 -0.047 0.014 -0.061 0.964 4.075 0.067 N15 #15 C3 #3 4.358 -0.044 0.012 -0.056 -27.297 3.823 0.067 N15 #15 N4 #4 3.079 0.280 0.801 -0.521 35.461 3.767 0.070 N15 #15 S6 #6 3.305 0.547 1.463 -0.916 19.305 4.075 0.118 N15 #15 C7 #7 3.905 -0.065 0.047 -0.112 -10.917 3.795 0.067 N15 #15 C8 #8 3.298 0.044 0.380 -0.336 -20.693 3.795 0.067 C16 #16 N4 #4 4.454 -0.047 0.013 -0.060 -10.460 3.914 0.070 C16 #16 C5 #5 3.320 0.134 0.545 -0.411 10.378 3.938 0.068 C16 #16 S6 #6 4.570 -0.103 0.040 -0.143 -5.952 4.180 0.128 C16 #16 C14 #14 3.633 -0.004 0.277 -0.281 0.444 4.075 0.067 C16 #16 N15 #15 3.726 -0.067 0.085 -0.152 -6.711 3.795 0.067 H11 #17 C3 #3 3.123 0.029 0.176 -0.147 0.000 3.633 0.027 H11 #17 N4 #4 2.895 0.133 0.362 -0.229 0.000 3.563 0.030 H11 #17 C7 #7 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028 H12 #18 C3 #3 3.516 -0.026 0.042 -0.068 0.000 3.633 0.027 H12 #18 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030 H12 #18 C7 #7 2.688 0.462 0.834 -0.372 0.000 3.599 0.028 H5 #19 S2 #2 4.217 -0.038 0.018 -0.056 0.000 3.929 0.044 H5 #19 C3 #3 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H5 #19 C7 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028 H5 #19 C8 #8 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H5 #19 N9 #9 2.516 0.789 1.305 -0.516 0.000 3.489 0.031 H5 #19 C10 #10 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028 H5 #19 C12 #12 2.735 0.623 1.031 -0.407 0.000 3.793 0.025 H5 #19 N15 #15 3.416 -0.033 0.028 -0.061 0.000 3.368 0.034 H5 #19 C16 #16 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H71 #20 C1 #1 2.720 0.396 0.740 -0.345 0.000 3.599 0.028 H71 #20 S2 #2 3.174 0.223 0.579 -0.356 0.000 3.929 0.044 H71 #20 C3 #3 3.200 0.007 0.132 -0.125 0.000 3.633 0.027 H71 #20 N4 #4 2.828 0.203 0.469 -0.266 0.000 3.563 0.030 H71 #20 C5 #5 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028 H71 #20 H12 #18 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022 H72 #21 C1 #1 3.026 0.060 0.233 -0.174 0.000 3.599 0.028 H72 #21 S2 #2 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044 H72 #21 N4 #4 3.343 -0.024 0.066 -0.090 0.000 3.563 0.030 H72 #21 C5 #5 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H72 #21 H12 #18 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H8 #22 S2 #2 3.579 -0.021 0.143 -0.164 0.000 3.929 0.044 H8 #22 C3 #3 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027 H8 #22 C5 #5 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H8 #22 S6 #6 3.013 0.512 1.009 -0.497 0.000 3.929 0.044 H8 #22 C11 #11 3.107 0.094 0.274 -0.180 0.000 3.793 0.025 H8 #22 C14 #14 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025 H8 #22 N15 #15 2.682 0.216 0.510 -0.294 0.000 3.368 0.034 H8 #22 H11 #17 2.325 0.183 0.394 -0.211 0.000 2.970 0.022 H8 #22 H12 #18 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 H8 #22 H71 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #22 H72 #21 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H101 #23 S2 #2 4.119 -0.041 0.024 -0.065 0.000 3.929 0.044 H101 #23 C3 #3 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027 H102 #24 S2 #2 2.988 0.575 1.100 -0.525 0.000 3.929 0.044 H102 #24 C3 #3 2.739 0.399 0.741 -0.342 0.000 3.633 0.027 H103 #25 S2 #2 2.981 0.594 1.126 -0.532 0.000 3.929 0.044 H103 #25 C3 #3 2.729 0.419 0.769 -0.350 0.000 3.633 0.027 H13 #26 C11 #11 3.175 -0.023 0.075 -0.098 0.963 3.403 0.031 H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.227 3.276 0.033 H14 #27 C11 #11 3.209 0.044 0.190 -0.146 0.530 3.793 0.025 H14 #27 C12 #12 3.244 0.032 0.168 -0.136 -3.761 3.793 0.025 H14 #27 H13 #26 2.536 -0.009 0.070 -0.079 3.900 2.792 0.021 H161 #28 C5 #5 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H161 #28 C11 #11 2.966 0.212 0.455 -0.242 0.000 3.793 0.025 H161 #28 N13 #13 3.221 0.002 0.126 -0.124 0.000 3.633 0.028 H161 #28 H5 #19 2.762 -0.015 0.054 -0.069 0.000 2.970 0.022 H162 #29 C11 #11 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025 H162 #29 N13 #13 2.637 0.666 1.117 -0.451 0.000 3.633 0.028 H162 #29 C14 #14 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025 H162 #29 H13 #26 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021 H163 #30 C5 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H163 #30 S6 #6 4.253 -0.037 0.016 -0.053 0.000 3.929 0.044 H163 #30 C11 #11 2.971 0.206 0.446 -0.240 0.000 3.793 0.025 H163 #30 N13 #13 3.220 0.002 0.127 -0.125 0.000 3.633 0.028 H163 #30 H5 #19 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DARPOB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5 H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5 H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5 H102 #37 5 H103 #38 5 H1 #39 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC H102 #37 HC H103 #38 HC H1 #39 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788 C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347 C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000 C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.15408 Bond Stretching 2.46128 Angle Bending 7.77621 Out-of-Plane Bending -0.62359 Stretch-Bend -1.70689 Bond Torsion Rotatable Bonds 22.60885 Ring Bonds 0.00000 Total Torsion 22.60885 Nonbonded vdW Repulsion 52.96122 vdW Attraction -37.03522 Net vdW 15.92600 Electrostatic -102.59594 RMS gradient = 1.58E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 SI1 #2 75 19 0 2.245 2.226 0.019 0.040 1.600 P1 #1 C4 #8 75 3 0 1.710 1.710 0.000 0.000 4.191 SI1 #2 C1 #5 19 1 0 1.891 1.830 0.061 0.690 2.866 SI1 #2 C2 #6 19 1 0 1.869 1.830 0.039 0.288 2.866 SI1 #2 C3 #7 19 1 0 1.868 1.830 0.038 0.272 2.866 N1 #3 C4 #8 40 3 0 1.379 1.370 0.009 0.036 6.110 N1 #3 C5 #9 40 1 0 1.467 1.446 0.021 0.144 4.922 N1 #3 C6 #10 40 1 0 1.469 1.446 0.023 0.171 4.922 N2 #4 C4 #8 40 3 0 1.387 1.370 0.017 0.125 6.110 N2 #4 C7 #11 40 1 0 1.475 1.446 0.029 0.285 4.922 N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.275 4.922 C1 #5 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H13 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H23 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H31 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #7 H32 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H63 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H1 #39 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.050 4.258 C7 #11 H71 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #11 H72 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H81 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H82 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H83 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 C10 #14 1 1 0 1.521 1.508 0.013 0.051 4.258 C9 #13 H91 #34 1 5 0 1.098 1.093 0.005 0.007 4.766 C9 #13 H92 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H101 #36 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #14 H102 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H103 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.4613 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- SI1 P1 #1 C4 19 75 3 0 104.510 91.970 12.540 3.284 1.044 P1 SI1 #2 C1 75 19 1 0 106.217 111.633 -5.416 0.354 0.530 P1 SI1 #2 C2 75 19 1 0 112.140 111.633 0.507 0.003 0.530 P1 SI1 #2 C3 75 19 1 0 112.254 111.633 0.621 0.004 0.530 C1 SI1 #2 C2 1 19 1 0 107.623 113.339 -5.716 0.459 0.616 C1 SI1 #2 C3 1 19 1 0 107.629 113.339 -5.710 0.458 0.616 C2 SI1 #2 C3 1 19 1 0 110.665 113.339 -2.674 0.098 0.616 C4 N1 #3 C5 3 40 1 0 117.535 118.319 -0.784 0.014 1.007 C4 N1 #3 C6 3 40 1 0 116.845 118.319 -1.474 0.048 1.007 C5 N1 #3 C6 1 40 1 0 111.531 113.703 -2.172 0.112 1.064 C4 N2 #4 C7 3 40 1 0 118.847 118.319 0.528 0.006 1.007 C4 N2 #4 C9 3 40 1 0 118.319 118.319 0.000 0.000 1.007 C7 N2 #4 C9 1 40 1 0 116.806 113.703 3.103 0.220 1.064 SI1 C1 #5 H11 19 1 5 0 110.708 113.195 -2.487 0.062 0.450 SI1 C1 #5 H12 19 1 5 0 110.165 113.195 -3.030 0.092 0.450 SI1 C1 #5 H13 19 1 5 0 110.710 113.195 -2.485 0.062 0.450 H11 C1 #5 H12 5 1 5 0 108.287 108.836 -0.549 0.003 0.516 H11 C1 #5 H13 5 1 5 0 108.606 108.836 -0.230 0.001 0.516 H12 C1 #5 H13 5 1 5 0 108.287 108.836 -0.549 0.003 0.516 SI1 C2 #6 H21 19 1 5 0 111.635 113.195 -1.560 0.024 0.450 SI1 C2 #6 H22 19 1 5 0 111.144 113.195 -2.051 0.042 0.450 SI1 C2 #6 H23 19 1 5 0 110.341 113.195 -2.854 0.082 0.450 H21 C2 #6 H22 5 1 5 0 108.296 108.836 -0.540 0.003 0.516 H21 C2 #6 H23 5 1 5 0 107.430 108.836 -1.406 0.023 0.516 H22 C2 #6 H23 5 1 5 0 107.839 108.836 -0.997 0.011 0.516 SI1 C3 #7 H31 19 1 5 0 111.593 113.195 -1.602 0.026 0.450 SI1 C3 #7 H32 19 1 5 0 110.343 113.195 -2.852 0.082 0.450 SI1 C3 #7 H33 19 1 5 0 111.228 113.195 -1.967 0.039 0.450 H31 C3 #7 H32 5 1 5 0 107.352 108.836 -1.484 0.025 0.516 H31 C3 #7 H33 5 1 5 0 108.351 108.836 -0.485 0.003 0.516 H32 C3 #7 H33 5 1 5 0 107.814 108.836 -1.022 0.012 0.516 P1 C4 #8 N1 75 3 40 0 125.431 122.163 3.268 0.181 0.790 P1 C4 #8 N2 75 3 40 0 120.236 122.163 -1.927 0.065 0.790 N1 C4 #8 N2 40 3 40 0 114.308 117.002 -2.694 0.186 1.146 N1 C5 #9 H51 40 1 5 0 110.981 109.870 1.111 0.019 0.719 N1 C5 #9 H52 40 1 5 0 110.162 109.870 0.292 0.001 0.719 N1 C5 #9 H53 40 1 5 0 111.173 109.870 1.303 0.027 0.719 H51 C5 #9 H52 5 1 5 0 107.532 108.836 -1.304 0.019 0.516 H51 C5 #9 H53 5 1 5 0 108.509 108.836 -0.327 0.001 0.516 H52 C5 #9 H53 5 1 5 0 108.369 108.836 -0.467 0.002 0.516 N1 C6 #10 H61 40 1 5 0 110.612 109.870 0.742 0.009 0.719 N1 C6 #10 H63 40 1 5 0 110.256 109.870 0.386 0.002 0.719 N1 C6 #10 H1 40 1 5 0 111.314 109.870 1.444 0.033 0.719 H61 C6 #10 H63 5 1 5 0 107.402 108.836 -1.434 0.024 0.516 H61 C6 #10 H1 5 1 5 0 108.677 108.836 -0.159 0.000 0.516 H63 C6 #10 H1 5 1 5 0 108.467 108.836 -0.369 0.002 0.516 N2 C7 #11 C8 40 1 1 0 114.155 108.678 5.477 0.715 1.130 N2 C7 #11 H71 40 1 5 0 109.164 109.870 -0.706 0.008 0.719 N2 C7 #11 H72 40 1 5 0 109.915 109.870 0.045 0.000 0.719 C8 C7 #11 H71 1 1 5 0 109.475 110.549 -1.074 0.016 0.636 C8 C7 #11 H72 1 1 5 0 108.194 110.549 -2.355 0.079 0.636 H71 C7 #11 H72 5 1 5 0 105.585 108.836 -3.251 0.122 0.516 C7 C8 #12 H81 1 1 5 0 111.743 110.549 1.194 0.020 0.636 C7 C8 #12 H82 1 1 5 0 109.824 110.549 -0.725 0.007 0.636 C7 C8 #12 H83 1 1 5 0 111.874 110.549 1.325 0.024 0.636 H81 C8 #12 H82 5 1 5 0 107.296 108.836 -1.540 0.027 0.516 H81 C8 #12 H83 5 1 5 0 108.153 108.836 -0.683 0.005 0.516 H82 C8 #12 H83 5 1 5 0 107.763 108.836 -1.073 0.013 0.516 N2 C9 #13 C10 40 1 1 0 111.673 108.678 2.995 0.218 1.130 N2 C9 #13 H91 40 1 5 0 109.427 109.870 -0.443 0.003 0.719 N2 C9 #13 H92 40 1 5 0 111.203 109.870 1.333 0.028 0.719 C10 C9 #13 H91 1 1 5 0 107.264 110.549 -3.285 0.154 0.636 C10 C9 #13 H92 1 1 5 0 110.477 110.549 -0.072 0.000 0.636 H91 C9 #13 H92 5 1 5 0 106.585 108.836 -2.251 0.058 0.516 C9 C10 #14 H101 1 1 5 0 111.642 110.549 1.093 0.017 0.636 C9 C10 #14 H102 1 1 5 0 110.128 110.549 -0.421 0.002 0.636 C9 C10 #14 H103 1 1 5 0 111.093 110.549 0.544 0.004 0.636 H101 C10 #14 H102 5 1 5 0 107.563 108.836 -1.273 0.018 0.516 H101 C10 #14 H103 5 1 5 0 108.059 108.836 -0.777 0.007 0.516 H102 C10 #14 H103 5 1 5 0 108.218 108.836 -0.618 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 7.7762 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- SI1 P1 #1 C4 19 75 3 0 104.510 12.540 0.019 0.150 0.250 C4 P1 #1 SI1 3 75 19 0 104.510 12.540 0.000 0.001 0.250 P1 SI1 #2 C1 75 19 1 0 106.217 -5.416 0.019 -0.065 0.250 C1 SI1 #2 P1 1 19 75 0 106.217 -5.416 0.061 -0.209 0.250 P1 SI1 #2 C2 75 19 1 0 112.140 0.507 0.019 0.006 0.250 C2 SI1 #2 P1 1 19 75 0 112.140 0.507 0.039 0.012 0.250 P1 SI1 #2 C3 75 19 1 0 112.254 0.621 0.019 0.007 0.250 C3 SI1 #2 P1 1 19 75 0 112.254 0.621 0.038 0.015 0.250 C1 SI1 #2 C2 1 19 1 0 107.623 -5.716 0.061 -0.265 0.300 C2 SI1 #2 C1 1 19 1 0 107.623 -5.716 0.039 -0.167 0.300 C1 SI1 #2 C3 1 19 1 0 107.629 -5.710 0.061 -0.264 0.300 C3 SI1 #2 C1 1 19 1 0 107.629 -5.710 0.038 -0.162 0.300 C2 SI1 #2 C3 1 19 1 0 110.665 -2.674 0.039 -0.078 0.300 C3 SI1 #2 C2 1 19 1 0 110.665 -2.674 0.038 -0.076 0.300 C4 N1 #3 C5 3 40 1 0 117.535 -0.784 0.009 -0.005 0.300 C5 N1 #3 C4 1 40 3 0 117.535 -0.784 0.021 -0.012 0.300 C4 N1 #3 C6 3 40 1 0 116.845 -1.474 0.009 -0.010 0.300 C6 N1 #3 C4 1 40 3 0 116.845 -1.474 0.023 -0.025 0.300 C5 N1 #3 C6 1 40 1 0 111.531 -2.172 0.021 -0.034 0.300 C6 N1 #3 C5 1 40 1 0 111.531 -2.172 0.023 -0.037 0.300 C4 N2 #4 C7 3 40 1 0 118.847 0.528 0.017 0.007 0.300 C7 N2 #4 C4 1 40 3 0 118.847 0.528 0.029 0.012 0.300 C4 N2 #4 C9 3 40 1 0 118.319 0.000 0.017 0.000 0.300 C9 N2 #4 C4 1 40 3 0 118.319 0.000 0.029 0.000 0.300 C7 N2 #4 C9 1 40 1 0 116.806 3.103 0.029 0.068 0.300 C9 N2 #4 C7 1 40 1 0 116.806 3.103 0.029 0.067 0.300 SI1 C1 #5 H11 19 1 5 0 110.708 -2.487 0.061 -0.134 0.350 H11 C1 #5 SI1 5 1 19 0 110.708 -2.487 0.001 0.000 0.050 SI1 C1 #5 H12 19 1 5 0 110.165 -3.030 0.061 -0.164 0.350 H12 C1 #5 SI1 5 1 19 0 110.165 -3.030 0.001 0.000 0.050 SI1 C1 #5 H13 19 1 5 0 110.710 -2.485 0.061 -0.134 0.350 H13 C1 #5 SI1 5 1 19 0 110.710 -2.485 0.001 0.000 0.050 H11 C1 #5 H12 5 1 5 0 108.287 -0.549 0.001 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.287 -0.549 0.001 0.000 0.115 H11 C1 #5 H13 5 1 5 0 108.606 -0.230 0.001 0.000 0.115 H13 C1 #5 H11 5 1 5 0 108.606 -0.230 0.001 0.000 0.115 H12 C1 #5 H13 5 1 5 0 108.287 -0.549 0.001 0.000 0.115 H13 C1 #5 H12 5 1 5 0 108.287 -0.549 0.001 0.000 0.115 SI1 C2 #6 H21 19 1 5 0 111.635 -1.560 0.039 -0.053 0.350 H21 C2 #6 SI1 5 1 19 0 111.635 -1.560 0.000 0.000 0.050 SI1 C2 #6 H22 19 1 5 0 111.144 -2.051 0.039 -0.070 0.350 H22 C2 #6 SI1 5 1 19 0 111.144 -2.051 0.001 0.000 0.050 SI1 C2 #6 H23 19 1 5 0 110.341 -2.854 0.039 -0.098 0.350 H23 C2 #6 SI1 5 1 19 0 110.341 -2.854 0.002 -0.001 0.050 H21 C2 #6 H22 5 1 5 0 108.296 -0.540 0.000 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.296 -0.540 0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 107.430 -1.406 0.000 0.000 0.115 H23 C2 #6 H21 5 1 5 0 107.430 -1.406 0.002 -0.001 0.115 H22 C2 #6 H23 5 1 5 0 107.839 -0.997 0.001 0.000 0.115 H23 C2 #6 H22 5 1 5 0 107.839 -0.997 0.002 0.000 0.115 SI1 C3 #7 H31 19 1 5 0 111.593 -1.602 0.038 -0.053 0.350 H31 C3 #7 SI1 5 1 19 0 111.593 -1.602 -0.001 0.000 0.050 SI1 C3 #7 H32 19 1 5 0 110.343 -2.852 0.038 -0.095 0.350 H32 C3 #7 SI1 5 1 19 0 110.343 -2.852 0.002 -0.001 0.050 SI1 C3 #7 H33 19 1 5 0 111.228 -1.967 0.038 -0.065 0.350 H33 C3 #7 SI1 5 1 19 0 111.228 -1.967 0.001 0.000 0.050 H31 C3 #7 H32 5 1 5 0 107.352 -1.484 -0.001 0.000 0.115 H32 C3 #7 H31 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115 H31 C3 #7 H33 5 1 5 0 108.351 -0.485 -0.001 0.000 0.115 H33 C3 #7 H31 5 1 5 0 108.351 -0.485 0.001 0.000 0.115 H32 C3 #7 H33 5 1 5 0 107.814 -1.022 0.002 0.000 0.115 H33 C3 #7 H32 5 1 5 0 107.814 -1.022 0.001 0.000 0.115 P1 C4 #8 N1 75 3 40 0 125.431 3.268 0.000 0.001 0.500 N1 C4 #8 P1 40 3 75 0 125.431 3.268 0.009 0.022 0.300 P1 C4 #8 N2 75 3 40 0 120.236 -1.927 0.000 0.000 0.500 N2 C4 #8 P1 40 3 75 0 120.236 -1.927 0.017 -0.025 0.300 N1 C4 #8 N2 40 3 40 0 114.308 -2.694 0.009 -0.030 0.482 N2 C4 #8 N1 40 3 40 0 114.308 -2.694 0.017 -0.056 0.482 N1 C5 #9 H51 40 1 5 0 110.981 1.111 0.021 0.019 0.335 H51 C5 #9 N1 5 1 40 0 110.981 1.111 0.002 0.000 0.023 N1 C5 #9 H52 40 1 5 0 110.162 0.292 0.021 0.005 0.335 H52 C5 #9 N1 5 1 40 0 110.162 0.292 0.002 0.000 0.023 N1 C5 #9 H53 40 1 5 0 111.173 1.303 0.021 0.023 0.335 H53 C5 #9 N1 5 1 40 0 111.173 1.303 0.002 0.000 0.023 H51 C5 #9 H52 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115 H52 C5 #9 H51 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115 H51 C5 #9 H53 5 1 5 0 108.509 -0.327 0.002 0.000 0.115 H53 C5 #9 H51 5 1 5 0 108.509 -0.327 0.002 0.000 0.115 H52 C5 #9 H53 5 1 5 0 108.369 -0.467 0.002 0.000 0.115 H53 C5 #9 H52 5 1 5 0 108.369 -0.467 0.002 0.000 0.115 N1 C6 #10 H61 40 1 5 0 110.612 0.742 0.023 0.014 0.335 H61 C6 #10 N1 5 1 40 0 110.612 0.742 0.002 0.000 0.023 N1 C6 #10 H63 40 1 5 0 110.256 0.386 0.023 0.007 0.335 H63 C6 #10 N1 5 1 40 0 110.256 0.386 0.002 0.000 0.023 N1 C6 #10 H1 40 1 5 0 111.314 1.444 0.023 0.027 0.335 H1 C6 #10 N1 5 1 40 0 111.314 1.444 0.002 0.000 0.023 H61 C6 #10 H63 5 1 5 0 107.402 -1.434 0.002 -0.001 0.115 H63 C6 #10 H61 5 1 5 0 107.402 -1.434 0.002 -0.001 0.115 H61 C6 #10 H1 5 1 5 0 108.677 -0.159 0.002 0.000 0.115 H1 C6 #10 H61 5 1 5 0 108.677 -0.159 0.002 0.000 0.115 H63 C6 #10 H1 5 1 5 0 108.467 -0.369 0.002 0.000 0.115 H1 C6 #10 H63 5 1 5 0 108.467 -0.369 0.002 0.000 0.115 N2 C7 #11 C8 40 1 1 0 114.155 5.477 0.029 0.120 0.300 C8 C7 #11 N2 1 1 40 0 114.155 5.477 0.013 0.054 0.300 N2 C7 #11 H71 40 1 5 0 109.164 -0.706 0.029 -0.017 0.335 H71 C7 #11 N2 5 1 40 0 109.164 -0.706 0.003 0.000 0.023 N2 C7 #11 H72 40 1 5 0 109.915 0.045 0.029 0.001 0.335 H72 C7 #11 N2 5 1 40 0 109.915 0.045 0.003 0.000 0.023 C8 C7 #11 H71 1 1 5 0 109.475 -1.074 0.013 -0.008 0.227 H71 C7 #11 C8 5 1 1 0 109.475 -1.074 0.003 0.000 0.070 C8 C7 #11 H72 1 1 5 0 108.194 -2.355 0.013 -0.017 0.227 H72 C7 #11 C8 5 1 1 0 108.194 -2.355 0.003 -0.001 0.070 H71 C7 #11 H72 5 1 5 0 105.585 -3.251 0.003 -0.002 0.115 H72 C7 #11 H71 5 1 5 0 105.585 -3.251 0.003 -0.003 0.115 C7 C8 #12 H81 1 1 5 0 111.743 1.194 0.013 0.009 0.227 H81 C8 #12 C7 5 1 1 0 111.743 1.194 0.001 0.000 0.070 C7 C8 #12 H82 1 1 5 0 109.824 -0.725 0.013 -0.005 0.227 H82 C8 #12 C7 5 1 1 0 109.824 -0.725 0.002 0.000 0.070 C7 C8 #12 H83 1 1 5 0 111.874 1.325 0.013 0.010 0.227 H83 C8 #12 C7 5 1 1 0 111.874 1.325 0.000 0.000 0.070 H81 C8 #12 H82 5 1 5 0 107.296 -1.540 0.001 0.000 0.115 H82 C8 #12 H81 5 1 5 0 107.296 -1.540 0.002 -0.001 0.115 H81 C8 #12 H83 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H83 C8 #12 H81 5 1 5 0 108.153 -0.683 0.000 0.000 0.115 H82 C8 #12 H83 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115 H83 C8 #12 H82 5 1 5 0 107.763 -1.073 0.000 0.000 0.115 N2 C9 #13 C10 40 1 1 0 111.673 2.995 0.029 0.065 0.300 C10 C9 #13 N2 1 1 40 0 111.673 2.995 0.013 0.029 0.300 N2 C9 #13 H91 40 1 5 0 109.427 -0.443 0.029 -0.011 0.335 H91 C9 #13 N2 5 1 40 0 109.427 -0.443 0.005 0.000 0.023 N2 C9 #13 H92 40 1 5 0 111.203 1.333 0.029 0.032 0.335 H92 C9 #13 N2 5 1 40 0 111.203 1.333 0.002 0.000 0.023 C10 C9 #13 H91 1 1 5 0 107.264 -3.285 0.013 -0.024 0.227 H91 C9 #13 C10 5 1 1 0 107.264 -3.285 0.005 -0.003 0.070 C10 C9 #13 H92 1 1 5 0 110.477 -0.072 0.013 -0.001 0.227 H92 C9 #13 C10 5 1 1 0 110.477 -0.072 0.002 0.000 0.070 H91 C9 #13 H92 5 1 5 0 106.585 -2.251 0.005 -0.003 0.115 H92 C9 #13 H91 5 1 5 0 106.585 -2.251 0.002 -0.001 0.115 C9 C10 #14 H101 1 1 5 0 111.642 1.093 0.013 0.008 0.227 H101 C10 #14 C9 5 1 1 0 111.642 1.093 0.001 0.000 0.070 C9 C10 #14 H102 1 1 5 0 110.128 -0.421 0.013 -0.003 0.227 H102 C10 #14 C9 5 1 1 0 110.128 -0.421 0.002 0.000 0.070 C9 C10 #14 H103 1 1 5 0 111.093 0.544 0.013 0.004 0.227 H103 C10 #14 C9 5 1 1 0 111.093 0.544 0.002 0.000 0.070 H101 C10 #14 H102 5 1 5 0 107.563 -1.273 0.001 0.000 0.115 H102 C10 #14 H101 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115 H101 C10 #14 H103 5 1 5 0 108.059 -0.777 0.001 0.000 0.115 H103 C10 #14 H101 5 1 5 0 108.059 -0.777 0.002 0.000 0.115 H102 C10 #14 H103 5 1 5 0 108.218 -0.618 0.002 0.000 0.115 H103 C10 #14 H102 5 1 5 0 108.218 -0.618 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7069 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C5 C6 #10 3 40 1 1 37.729 -0.156 -0.005 C4 N1 C6 C5 #9 3 40 1 1 -37.456 -0.154 -0.005 C5 N1 C6 C4 #8 1 40 1 3 35.685 -0.140 -0.005 C4 N2 C7 C9 #13 3 40 1 1 24.543 -0.066 -0.005 C4 N2 C9 C7 #11 3 40 1 1 -24.412 -0.065 -0.005 C7 N2 C9 C4 #8 1 40 1 3 24.057 -0.063 -0.005 P1 C4 N1 N2 #4 75 3 40 40 -1.639 0.008 0.130 P1 C4 N2 N1 #3 75 3 40 40 1.546 0.007 0.130 N1 C4 N2 P1 #1 40 3 40 75 -1.465 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6236 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 SI1 #2 C1 #5 H11 75 19 1 5 0 -60.310 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H12 75 19 1 5 0 179.942 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H13 75 19 1 5 0 60.193 0.000 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H21 75 19 1 5 0 73.904 0.019 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -47.126 0.016 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -166.708 0.017 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -75.783 0.024 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H32 75 19 1 5 0 164.954 0.022 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H33 75 19 1 5 0 45.347 0.021 0.000 0.000 0.150 P1 C4 #8 N1 #3 C5 75 3 40 1 0 -105.954 3.605 0.000 3.900 0.000 P1 C4 #8 N1 #3 C6 75 3 40 1 0 117.348 3.077 0.000 3.900 0.000 P1 C4 #8 N2 #4 C7 75 3 40 1 0 87.215 3.891 0.000 3.900 0.000 P1 C4 #8 N2 #4 C9 75 3 40 1 0 -64.630 3.184 0.000 3.900 0.000 SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -0.895 0.005 0.000 19.000 0.000 SI1 P1 #1 C4 #8 N2 19 75 3 40 0 177.207 0.045 0.000 19.000 0.000 N1 C4 #8 N2 #4 C7 40 3 40 1 0 -94.481 3.876 0.000 3.900 0.000 N1 C4 #8 N2 #4 C9 40 3 40 1 0 113.673 3.271 0.000 3.900 0.000 N2 C4 #8 N1 #3 C5 40 3 40 1 0 75.844 3.667 0.000 3.900 0.000 N2 C4 #8 N1 #3 C6 40 3 40 1 0 -60.854 2.975 0.000 3.900 0.000 N2 C7 #11 C8 #12 H81 40 1 1 5 0 -64.924 0.005 0.000 0.000 0.300 N2 C7 #11 C8 #12 H82 40 1 1 5 0 176.128 0.003 0.000 0.000 0.300 N2 C7 #11 C8 #12 H83 40 1 1 5 0 56.513 0.002 0.000 0.000 0.300 N2 C9 #13 C10 #14 H101 40 1 1 5 0 -67.504 0.011 0.000 0.000 0.300 N2 C9 #13 C10 #14 H102 40 1 1 5 0 173.078 0.010 0.000 0.000 0.300 N2 C9 #13 C10 #14 H103 40 1 1 5 0 53.194 0.009 0.000 0.000 0.300 C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -176.411 0.000 0.000 0.000 0.000 C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -169.635 0.011 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H22 1 19 1 5 0 69.336 0.009 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -50.247 0.010 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H31 1 19 1 5 0 167.688 0.015 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H32 1 19 1 5 0 48.424 0.013 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -71.182 0.012 0.000 0.000 0.150 C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -59.106 0.000 0.000 0.000 0.000 C2 SI1 #2 C1 #5 H11 1 19 1 5 0 179.412 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H12 1 19 1 5 0 59.663 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -60.086 0.000 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H31 1 19 1 5 0 50.341 0.009 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -68.922 0.008 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H33 1 19 1 5 0 171.472 0.007 0.000 0.000 0.150 C3 SI1 #2 P1 #1 C4 1 19 75 3 0 66.215 0.000 0.000 0.000 0.000 C3 SI1 #2 C1 #5 H11 1 19 1 5 0 60.106 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.643 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.391 0.000 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -52.284 0.006 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -173.314 0.005 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H23 1 19 1 5 0 67.103 0.005 0.000 0.000 0.150 C4 N1 #3 C5 #9 H51 3 40 1 5 0 42.573 0.049 0.000 0.000 0.250 C4 N1 #3 C5 #9 H52 3 40 1 5 0 161.553 0.054 0.000 0.000 0.250 C4 N1 #3 C5 #9 H53 3 40 1 5 0 -78.300 0.053 0.000 0.000 0.250 C4 N1 #3 C6 #10 H61 3 40 1 5 0 -46.005 0.032 0.000 0.000 0.250 C4 N1 #3 C6 #10 H63 3 40 1 5 0 -164.650 0.038 0.000 0.000 0.250 C4 N1 #3 C6 #10 H1 3 40 1 5 0 74.925 0.036 0.000 0.000 0.250 C4 N2 #4 C7 #11 C8 3 40 1 1 0 -96.548 0.167 0.000 0.000 0.250 C4 N2 #4 C7 #11 H71 3 40 1 5 0 140.586 0.184 0.000 0.000 0.250 C4 N2 #4 C7 #11 H72 3 40 1 5 0 25.218 0.156 0.000 0.000 0.250 C4 N2 #4 C9 #13 C10 3 40 1 1 0 -144.363 0.161 0.000 0.000 0.250 C4 N2 #4 C9 #13 H91 3 40 1 5 0 -25.757 0.153 0.000 0.000 0.250 C4 N2 #4 C9 #13 H92 3 40 1 5 0 91.724 0.136 0.000 0.000 0.250 C5 N1 #3 C6 #10 H61 1 40 1 5 0 174.822 0.005 0.000 0.000 0.250 C5 N1 #3 C6 #10 H63 1 40 1 5 0 56.177 0.002 0.000 0.000 0.250 C5 N1 #3 C6 #10 H1 1 40 1 5 0 -64.248 0.003 0.000 0.000 0.250 C6 N1 #3 C5 #9 H51 1 40 1 5 0 -178.562 0.000 0.000 0.000 0.250 C6 N1 #3 C5 #9 H52 1 40 1 5 0 -59.583 0.000 0.000 0.000 0.250 C6 N1 #3 C5 #9 H53 1 40 1 5 0 60.564 0.000 0.000 0.000 0.250 C7 N2 #4 C9 #13 C10 1 40 1 1 0 63.222 0.002 0.000 0.000 0.250 C7 N2 #4 C9 #13 H91 1 40 1 5 0 -178.172 0.001 0.000 0.000 0.250 C7 N2 #4 C9 #13 H92 1 40 1 5 0 -60.691 0.000 0.000 0.000 0.250 C8 C7 #11 N2 #4 C9 1 1 40 1 0 55.717 0.003 0.000 0.000 0.250 C9 N2 #4 C7 #11 H71 1 40 1 5 0 -67.150 0.009 0.000 0.000 0.250 C9 N2 #4 C7 #11 H72 1 40 1 5 0 177.482 0.001 0.000 0.000 0.250 H71 C7 #11 C8 #12 H81 5 1 1 5 0 57.773 -0.773 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H82 5 1 1 5 0 -61.175 -0.853 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H83 5 1 1 5 0 179.210 0.000 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H81 5 1 1 5 0 172.367 -0.011 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H82 5 1 1 5 0 53.420 -0.658 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H83 5 1 1 5 0 -66.196 -0.953 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H101 5 1 1 5 0 172.609 -0.010 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H102 5 1 1 5 0 53.192 -0.652 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H103 5 1 1 5 0 -66.693 -0.961 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H101 5 1 1 5 0 56.817 -0.749 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H102 5 1 1 5 0 -62.601 -0.884 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H103 5 1 1 5 0 177.515 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 22.6088 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -64.061 15.926 52.961 -37.035 -102.596 22.609 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 SI1 #2 3.247 2.539 4.249 -1.710 -35.162 4.477 0.107 N2 #4 SI1 #2 4.493 -0.107 0.102 -0.209 -25.513 4.477 0.107 C2 #6 N1 #3 3.433 0.026 0.355 -0.328 6.050 3.914 0.070 C3 #7 N1 #3 3.567 -0.033 0.224 -0.256 5.826 3.914 0.070 C4 #8 C2 #6 3.769 -0.060 0.127 -0.188 -1.824 3.961 0.068 C4 #8 C3 #7 3.854 -0.066 0.096 -0.162 -1.784 3.961 0.068 C5 #9 P1 #1 3.731 0.183 0.846 -0.663 -14.499 4.393 0.115 C5 #9 SI1 #2 4.032 -0.022 0.409 -0.431 17.731 4.490 0.107 C5 #9 N2 #4 3.065 0.590 1.273 -0.683 -23.263 3.914 0.070 C5 #9 C2 #6 4.439 -0.048 0.014 -0.062 -2.198 3.938 0.068 C5 #9 C3 #7 3.636 -0.044 0.184 -0.228 -2.677 3.938 0.068 C6 #10 P1 #1 3.813 0.081 0.657 -0.576 -14.192 4.393 0.115 C6 #10 SI1 #2 4.194 -0.081 0.252 -0.334 17.053 4.490 0.107 C6 #10 N2 #4 2.921 1.163 2.092 -0.930 -24.390 3.914 0.070 C6 #10 C2 #6 3.716 -0.057 0.141 -0.198 -2.620 3.938 0.068 C7 #11 P1 #1 3.526 0.645 1.601 -0.956 -15.333 4.393 0.115 C7 #11 SI1 #2 5.367 -0.056 0.010 -0.066 13.361 4.490 0.107 C7 #11 N1 #3 3.258 0.190 0.650 -0.461 -21.904 3.914 0.070 C7 #11 C5 #9 3.390 0.068 0.428 -0.359 13.151 3.938 0.068 C7 #11 C6 #10 4.053 -0.065 0.047 -0.112 11.026 3.938 0.068 C8 #12 P1 #1 3.797 0.098 0.691 -0.593 0.000 4.393 0.115 C8 #12 N1 #3 4.475 -0.046 0.012 -0.058 0.000 3.914 0.070 C8 #12 C4 #8 3.383 0.091 0.470 -0.378 0.000 3.961 0.068 C9 #13 P1 #1 3.304 1.722 3.173 -1.451 -16.347 4.393 0.115 C9 #13 SI1 #2 5.226 -0.064 0.015 -0.079 13.717 4.490 0.107 C9 #13 N1 #3 3.409 0.041 0.385 -0.343 -20.947 3.914 0.070 C9 #13 C5 #9 4.402 -0.049 0.016 -0.065 10.162 3.938 0.068 C9 #13 C6 #10 3.536 -0.014 0.259 -0.274 12.617 3.938 0.068 C9 #13 C8 #12 3.039 0.713 1.441 -0.728 0.000 3.938 0.068 C10 #14 P1 #1 4.785 -0.093 0.038 -0.131 0.000 4.393 0.115 C10 #14 N1 #3 4.317 -0.054 0.020 -0.073 0.000 3.914 0.070 C10 #14 C4 #8 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068 C10 #14 C6 #10 4.091 -0.064 0.041 -0.106 0.000 3.938 0.068 C10 #14 C7 #11 3.058 0.648 1.346 -0.698 0.000 3.938 0.068 C10 #14 C8 #12 3.680 -0.052 0.159 -0.211 0.000 3.938 0.068 H11 #15 P1 #1 3.457 0.116 0.369 -0.253 0.000 4.182 0.037 H11 #15 C3 #7 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028 H12 #16 P1 #1 4.303 -0.035 0.025 -0.061 0.000 4.182 0.037 H12 #16 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H12 #16 C3 #7 3.226 -0.005 0.110 -0.114 0.000 3.599 0.028 H13 #17 P1 #1 3.456 0.117 0.370 -0.253 0.000 4.182 0.037 H13 #17 C2 #6 3.239 -0.007 0.104 -0.112 0.000 3.599 0.028 H21 #18 P1 #1 3.729 -0.002 0.152 -0.155 0.000 4.182 0.037 H21 #18 N1 #3 2.866 0.161 0.405 -0.244 0.000 3.563 0.030 H21 #18 C3 #7 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028 H21 #18 C4 #8 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027 H21 #18 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H21 #18 C6 #10 2.915 0.134 0.354 -0.221 0.000 3.599 0.028 H22 #19 P1 #1 3.485 0.096 0.336 -0.240 0.000 4.182 0.037 H22 #19 N1 #3 3.802 -0.026 0.013 -0.039 0.000 3.563 0.030 H22 #19 C1 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H22 #19 C4 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027 H22 #19 C6 #10 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028 H23 #20 P1 #1 4.372 -0.034 0.021 -0.055 0.000 4.182 0.037 H23 #20 C1 #5 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H23 #20 C3 #7 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H23 #20 H12 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H31 #21 P1 #1 3.748 -0.006 0.144 -0.150 0.000 4.182 0.037 H31 #21 N1 #3 3.038 0.042 0.210 -0.168 0.000 3.563 0.030 H31 #21 C2 #6 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H31 #21 C4 #8 3.677 -0.027 0.024 -0.051 0.000 3.633 0.027 H31 #21 C5 #9 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H31 #21 H21 #18 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H32 #22 P1 #1 4.369 -0.034 0.021 -0.055 0.000 4.182 0.037 H32 #22 C1 #5 3.131 0.017 0.156 -0.139 0.000 3.599 0.028 H32 #22 C2 #6 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H32 #22 H12 #16 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022 H33 #23 P1 #1 3.475 0.103 0.348 -0.244 0.000 4.182 0.037 H33 #23 C1 #5 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028 H33 #23 C5 #9 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028 H51 #24 P1 #1 3.556 0.056 0.267 -0.211 0.000 4.182 0.037 H51 #24 SI1 #2 3.849 -0.006 0.129 -0.135 0.000 4.290 0.033 H51 #24 N2 #4 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030 H51 #24 C3 #7 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H51 #24 C4 #8 2.633 0.657 1.097 -0.441 0.000 3.633 0.027 H51 #24 C6 #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H51 #24 C7 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H51 #24 H31 #21 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H51 #24 H33 #23 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H52 #25 P1 #1 4.494 -0.031 0.014 -0.046 0.000 4.182 0.037 H52 #25 SI1 #2 4.283 -0.033 0.034 -0.067 0.000 4.290 0.033 H52 #25 C3 #7 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028 H52 #25 C4 #8 3.331 -0.015 0.081 -0.097 0.000 3.633 0.027 H52 #25 C6 #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028 H52 #25 H31 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H53 #26 P1 #1 4.393 -0.034 0.019 -0.053 0.000 4.182 0.037 H53 #26 N2 #4 3.004 0.059 0.239 -0.181 0.000 3.563 0.030 H53 #26 C4 #8 2.878 0.193 0.442 -0.249 0.000 3.633 0.027 H53 #26 C6 #10 2.702 0.430 0.789 -0.359 0.000 3.599 0.028 H53 #26 C7 #11 3.054 0.046 0.210 -0.163 0.000 3.599 0.028 H61 #27 P1 #1 3.703 0.004 0.166 -0.162 0.000 4.182 0.037 H61 #27 SI1 #2 4.103 -0.031 0.059 -0.089 0.000 4.290 0.033 H61 #27 N2 #4 3.142 0.006 0.141 -0.135 0.000 3.563 0.030 H61 #27 C2 #6 3.365 -0.022 0.066 -0.087 0.000 3.599 0.028 H61 #27 C4 #8 2.636 0.647 1.084 -0.437 0.000 3.633 0.027 H61 #27 C5 #9 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028 H61 #27 C9 #13 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H61 #27 H21 #18 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022 H63 #28 P1 #1 4.587 -0.029 0.011 -0.040 0.000 4.182 0.037 H63 #28 SI1 #2 4.477 -0.031 0.019 -0.050 0.000 4.290 0.033 H63 #28 C2 #6 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028 H63 #28 C4 #8 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H63 #28 C5 #9 2.655 0.540 0.942 -0.402 0.000 3.599 0.028 H63 #28 H21 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H63 #28 H52 #25 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H63 #28 H53 #26 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H71 #29 P1 #1 4.535 -0.030 0.013 -0.043 0.000 4.182 0.037 H71 #29 N1 #3 3.825 -0.025 0.012 -0.037 0.000 3.563 0.030 H71 #29 C4 #8 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027 H71 #29 C5 #9 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028 H71 #29 C9 #13 2.828 0.225 0.493 -0.268 0.000 3.599 0.028 H71 #29 C10 #14 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H72 #30 P1 #1 3.613 0.032 0.222 -0.190 0.000 4.182 0.037 H72 #30 N1 #3 3.079 0.026 0.179 -0.154 0.000 3.563 0.030 H72 #30 C4 #8 2.571 0.860 1.372 -0.512 0.000 3.633 0.027 H72 #30 C5 #9 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H72 #30 C9 #13 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H72 #30 H51 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H72 #30 H53 #26 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H81 #31 P1 #1 4.282 -0.036 0.027 -0.063 0.000 4.182 0.037 H81 #31 N2 #4 2.843 0.184 0.441 -0.257 0.000 3.563 0.030 H81 #31 C4 #8 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027 H81 #31 C9 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028 H81 #31 C10 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H81 #31 H71 #29 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H81 #31 H72 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #32 N2 #4 3.445 -0.028 0.046 -0.074 0.000 3.563 0.030 H82 #32 H71 #29 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #32 H72 #30 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H83 #33 P1 #1 3.161 0.515 0.965 -0.450 0.000 4.182 0.037 H83 #33 N2 #4 2.783 0.261 0.556 -0.295 0.000 3.563 0.030 H83 #33 C4 #8 3.244 -0.002 0.112 -0.115 0.000 3.633 0.027 H83 #33 C9 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H83 #33 H71 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #33 H72 #30 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H91 #34 P1 #1 3.243 0.358 0.739 -0.381 0.000 4.182 0.037 H91 #34 N1 #3 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030 H91 #34 C4 #8 2.554 0.926 1.460 -0.534 0.000 3.633 0.027 H91 #34 C6 #10 3.192 0.002 0.124 -0.123 0.000 3.599 0.028 H91 #34 C7 #11 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H91 #34 H61 #27 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H92 #35 P1 #1 3.332 0.234 0.554 -0.321 0.000 4.182 0.037 H92 #35 C4 #8 3.001 0.089 0.279 -0.190 0.000 3.633 0.027 H92 #35 C7 #11 2.809 0.249 0.528 -0.280 0.000 3.599 0.028 H92 #35 C8 #12 2.744 0.349 0.675 -0.325 0.000 3.599 0.028 H92 #35 H81 #31 2.276 0.250 0.492 -0.242 0.000 2.970 0.022 H92 #35 H83 #33 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022 H101 #36 N2 #4 2.818 0.214 0.486 -0.272 0.000 3.563 0.030 H101 #36 C7 #11 2.836 0.214 0.477 -0.263 0.000 3.599 0.028 H101 #36 C8 #12 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H101 #36 H71 #29 2.321 0.187 0.400 -0.213 0.000 2.970 0.022 H101 #36 H81 #31 2.708 -0.010 0.068 -0.079 0.000 2.970 0.022 H101 #36 H91 #34 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022 H101 #36 H92 #35 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H102 #37 N2 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030 H102 #37 H91 #34 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 H102 #37 H92 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H103 #38 N2 #4 2.701 0.402 0.760 -0.358 0.000 3.563 0.030 H103 #38 C4 #8 3.763 -0.026 0.017 -0.044 0.000 3.633 0.027 H103 #38 C6 #10 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028 H103 #38 C7 #11 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H103 #38 H71 #29 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022 H103 #38 H91 #34 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 H103 #38 H92 #35 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H1 #39 P1 #1 4.437 -0.033 0.017 -0.050 0.000 4.182 0.037 H1 #39 N2 #4 2.814 0.220 0.495 -0.275 0.000 3.563 0.030 H1 #39 C4 #8 2.846 0.230 0.498 -0.267 0.000 3.633 0.027 H1 #39 C5 #9 2.734 0.368 0.700 -0.333 0.000 3.599 0.028 H1 #39 C7 #11 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028 H1 #39 C9 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H1 #39 C10 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H1 #39 H52 #25 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H1 #39 H53 #26 2.552 0.024 0.139 -0.116 0.000 2.970 0.022 H1 #39 H103 #38 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DARXID RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5 H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5 H51 #25 5 H61 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC H51 #25 HC H61 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426 C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369 C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150 C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150 H51 #25 0.150 H61 #26 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000 H51 #25 0.000 H61 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.08694 Bond Stretching 3.65753 Angle Bending 15.21358 Out-of-Plane Bending -1.36215 Stretch-Bend -0.18728 Bond Torsion Rotatable Bonds 7.48072 Ring Bonds 6.80549 Total Torsion 14.28621 Nonbonded vdW Repulsion 55.26282 vdW Attraction -29.39970 Net vdW 25.86312 Electrostatic 8.61592 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.672 1.665 0.007 0.014 4.735 N1 #2 N2 #3 10 40 0 1.432 1.382 0.050 0.619 3.841 N1 #2 C1 #4 10 3 0 1.413 1.369 0.044 0.747 5.829 N1 #2 C11 #9 10 37 0 1.424 1.395 0.029 0.319 5.482 N2 #3 C3 #6 40 2 0 1.394 1.370 0.024 0.249 6.110 N2 #3 C5 #8 40 1 0 1.470 1.446 0.024 0.198 4.922 C1 #4 C2 #5 3 2 1 1.487 1.468 0.019 0.115 4.565 C2 #5 C3 #6 2 2 0 1.338 1.333 0.005 0.016 9.505 C2 #5 H2 #15 2 5 0 1.076 1.083 -0.007 0.020 5.170 C3 #6 C4 #7 2 1 0 1.492 1.482 0.010 0.030 4.539 C4 #7 H14 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H24 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #7 H34 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H15 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H25 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.346 5.573 C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.257 5.573 C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.219 5.573 C21 #10 H21 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.120 5.573 C31 #11 H31 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C41 #12 C51 #13 37 37 0 1.392 1.374 0.018 0.127 5.573 C41 #12 H41 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C51 #13 C61 #14 37 37 0 1.399 1.374 0.025 0.238 5.573 C51 #13 H51 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C61 #14 H61 #26 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 3.6575 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 40 10 3 0 108.128 113.680 -5.552 0.854 1.216 N2 N1 #2 C11 40 10 37 0 119.155 112.412 6.743 1.170 1.232 C1 N1 #2 C11 3 10 37 0 126.686 118.596 8.090 1.385 1.023 N1 N2 #3 C3 10 40 2 0 106.256 117.260 -11.004 3.265 1.142 N1 N2 #3 C5 10 40 1 0 114.019 111.320 2.699 0.193 1.232 C3 N2 #3 C5 2 40 1 0 119.171 118.873 0.298 0.002 0.998 S1 C1 #4 N1 16 3 10 0 130.809 123.150 7.659 1.223 1.005 S1 C1 #4 C2 16 3 2 1 122.819 124.850 -2.031 0.081 0.881 N1 C1 #4 C2 10 3 2 1 106.313 111.721 -5.408 0.693 1.042 C1 C2 #5 C3 3 2 2 1 106.297 111.297 -5.000 0.309 0.545 C1 C2 #5 H2 3 2 5 1 125.088 117.291 7.797 0.614 0.487 C3 C2 #5 H2 2 2 5 0 128.609 121.004 7.605 0.642 0.535 N2 C3 #6 C2 40 2 2 0 112.950 126.830 -13.880 3.581 0.773 N2 C3 #6 C4 40 2 1 0 121.955 118.515 3.440 0.249 0.982 C2 C3 #6 C4 2 2 1 0 125.094 122.141 2.953 0.126 0.672 C3 C4 #7 H14 2 1 5 0 110.393 110.292 0.101 0.000 0.632 C3 C4 #7 H24 2 1 5 0 110.805 110.292 0.513 0.004 0.632 C3 C4 #7 H34 2 1 5 0 111.497 110.292 1.205 0.020 0.632 H14 C4 #7 H24 5 1 5 0 108.585 108.836 -0.251 0.001 0.516 H14 C4 #7 H34 5 1 5 0 107.710 108.836 -1.126 0.014 0.516 H24 C4 #7 H34 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 N2 C5 #8 H15 40 1 5 0 110.307 109.870 0.437 0.003 0.719 N2 C5 #8 H25 40 1 5 0 111.874 109.870 2.004 0.062 0.719 N2 C5 #8 H35 40 1 5 0 110.775 109.870 0.905 0.013 0.719 H15 C5 #8 H25 5 1 5 0 106.922 108.836 -1.914 0.042 0.516 H15 C5 #8 H35 5 1 5 0 108.616 108.836 -0.220 0.001 0.516 H25 C5 #8 H35 5 1 5 0 108.208 108.836 -0.628 0.004 0.516 N1 C11 #9 C21 10 37 37 0 120.707 117.918 2.789 0.171 1.025 N1 C11 #9 C61 10 37 37 0 121.186 117.918 3.268 0.234 1.025 C21 C11 #9 C61 37 37 37 0 118.079 119.977 -1.898 0.054 0.669 C11 C21 #10 C31 37 37 37 0 121.091 119.977 1.114 0.018 0.669 C11 C21 #10 H21 37 37 5 0 120.325 120.571 -0.246 0.001 0.563 C31 C21 #10 H21 37 37 5 0 118.554 120.571 -2.017 0.051 0.563 C21 C31 #11 C41 37 37 37 0 119.980 119.977 0.003 0.000 0.669 C21 C31 #11 H31 37 37 5 0 119.914 120.571 -0.657 0.005 0.563 C41 C31 #11 H31 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C31 C41 #12 C51 37 37 37 0 119.726 119.977 -0.251 0.001 0.669 C31 C41 #12 H41 37 37 5 0 120.170 120.571 -0.401 0.002 0.563 C51 C41 #12 H41 37 37 5 0 120.104 120.571 -0.467 0.003 0.563 C41 C51 #13 C61 37 37 37 0 120.183 119.977 0.206 0.001 0.669 C41 C51 #13 H51 37 37 5 0 120.062 120.571 -0.509 0.003 0.563 C61 C51 #13 H51 37 37 5 0 119.755 120.571 -0.816 0.008 0.563 C11 C61 #14 C51 37 37 37 0 120.932 119.977 0.955 0.013 0.669 C11 C61 #14 H61 37 37 5 0 120.968 120.571 0.397 0.002 0.563 C51 C61 #14 H61 37 37 5 0 118.061 120.571 -2.510 0.079 0.563 TOTAL ANGLE STRAIN ENERGY = 15.2136 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 40 10 3 0 108.128 -5.552 0.050 -0.208 0.300 C1 N1 #2 N2 3 10 40 0 108.128 -5.552 0.044 -0.184 0.300 N2 N1 #2 C11 40 10 37 0 119.155 6.743 0.050 0.253 0.300 C11 N1 #2 N2 37 10 40 0 119.155 6.743 0.029 0.149 0.300 C1 N1 #2 C11 3 10 37 0 126.686 8.090 0.044 0.269 0.300 C11 N1 #2 C1 37 10 3 0 126.686 8.090 0.029 0.179 0.300 N1 N2 #3 C3 10 40 2 0 106.256 -11.004 0.050 -0.412 0.300 C3 N2 #3 N1 2 40 10 0 106.256 -11.004 0.024 -0.202 0.300 N1 N2 #3 C5 10 40 1 0 114.019 2.699 0.050 0.101 0.300 C5 N2 #3 N1 1 40 10 0 114.019 2.699 0.024 0.049 0.300 C3 N2 #3 C5 2 40 1 0 119.171 0.298 0.024 0.005 0.300 C5 N2 #3 C3 1 40 2 0 119.171 0.298 0.024 0.005 0.300 S1 C1 #4 N1 16 3 10 0 130.809 7.659 0.007 0.063 0.500 N1 C1 #4 S1 10 3 16 0 130.809 7.659 0.044 0.254 0.300 S1 C1 #4 C2 16 3 2 1 122.819 -2.031 0.007 -0.017 0.500 C2 C1 #4 S1 2 3 16 1 122.819 -2.031 0.019 -0.029 0.300 N1 C1 #4 C2 10 3 2 1 106.313 -5.408 0.044 -0.359 0.600 C2 C1 #4 N1 2 3 10 1 106.313 -5.408 0.019 -0.077 0.298 C1 C2 #5 C3 3 2 2 2 106.297 -5.000 0.019 -0.027 0.112 C3 C2 #5 C1 2 2 3 2 106.297 -5.000 0.005 -0.010 0.155 C1 C2 #5 H2 3 2 5 1 125.088 7.797 0.019 0.098 0.264 H2 C2 #5 C1 5 2 3 1 125.088 7.797 -0.007 -0.022 0.156 C3 C2 #5 H2 2 2 5 0 128.609 7.605 0.005 0.019 0.207 H2 C2 #5 C3 5 2 2 0 128.609 7.605 -0.007 -0.022 0.157 N2 C3 #6 C2 40 2 2 0 112.950 -13.880 0.024 -0.331 0.390 C2 C3 #6 N2 2 2 40 0 112.950 -13.880 0.005 -0.049 0.289 N2 C3 #6 C4 40 2 1 0 121.955 3.440 0.024 0.063 0.300 C4 C3 #6 N2 1 2 40 0 121.955 3.440 0.010 0.025 0.300 C2 C3 #6 C4 2 2 1 0 125.094 2.953 0.005 0.008 0.207 C4 C3 #6 C2 1 2 2 0 125.094 2.953 0.010 0.015 0.203 C3 C4 #7 H14 2 1 5 0 110.393 0.101 0.010 0.001 0.234 H14 C4 #7 C3 5 1 2 0 110.393 0.101 0.002 0.000 0.088 C3 C4 #7 H24 2 1 5 0 110.805 0.513 0.010 0.003 0.234 H24 C4 #7 C3 5 1 2 0 110.805 0.513 0.001 0.000 0.088 C3 C4 #7 H34 2 1 5 0 111.497 1.205 0.010 0.007 0.234 H34 C4 #7 C3 5 1 2 0 111.497 1.205 0.002 0.001 0.088 H14 C4 #7 H24 5 1 5 0 108.585 -0.251 0.002 0.000 0.115 H24 C4 #7 H14 5 1 5 0 108.585 -0.251 0.001 0.000 0.115 H14 C4 #7 H34 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115 H34 C4 #7 H14 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115 H24 C4 #7 H34 5 1 5 0 107.729 -1.107 0.001 0.000 0.115 H34 C4 #7 H24 5 1 5 0 107.729 -1.107 0.002 -0.001 0.115 N2 C5 #8 H15 40 1 5 0 110.307 0.437 0.024 0.009 0.335 H15 C5 #8 N2 5 1 40 0 110.307 0.437 0.002 0.000 0.023 N2 C5 #8 H25 40 1 5 0 111.874 2.004 0.024 0.041 0.335 H25 C5 #8 N2 5 1 40 0 111.874 2.004 0.001 0.000 0.023 N2 C5 #8 H35 40 1 5 0 110.775 0.905 0.024 0.018 0.335 H35 C5 #8 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023 H15 C5 #8 H25 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115 H25 C5 #8 H15 5 1 5 0 106.922 -1.914 0.001 -0.001 0.115 H15 C5 #8 H35 5 1 5 0 108.616 -0.220 0.002 0.000 0.115 H35 C5 #8 H15 5 1 5 0 108.616 -0.220 0.003 0.000 0.115 H25 C5 #8 H35 5 1 5 0 108.208 -0.628 0.001 0.000 0.115 H35 C5 #8 H25 5 1 5 0 108.208 -0.628 0.003 -0.001 0.115 N1 C11 #9 C21 10 37 37 0 120.707 2.789 0.029 0.062 0.300 C21 C11 #9 N1 37 37 10 0 120.707 2.789 0.030 0.064 0.300 N1 C11 #9 C61 10 37 37 0 121.186 3.268 0.029 0.072 0.300 C61 C11 #9 N1 37 37 10 0 121.186 3.268 0.026 0.064 0.300 C21 C11 #9 C61 37 37 37 0 118.079 -1.898 0.030 0.059 -0.411 C61 C11 #9 C21 37 37 37 0 118.079 -1.898 0.026 0.051 -0.411 C11 C21 #10 C31 37 37 37 0 121.091 1.114 0.030 -0.035 -0.411 C31 C21 #10 C11 37 37 37 0 121.091 1.114 0.024 -0.028 -0.411 C11 C21 #10 H21 37 37 5 0 120.325 -0.246 0.030 -0.005 0.250 H21 C21 #10 C11 5 37 37 0 120.325 -0.246 0.003 -0.001 0.279 C31 C21 #10 H21 37 37 5 0 118.554 -2.017 0.024 -0.030 0.250 H21 C21 #10 C31 5 37 37 0 118.554 -2.017 0.003 -0.004 0.279 C21 C31 #11 C41 37 37 37 0 119.980 0.003 0.024 0.000 -0.411 C41 C31 #11 C21 37 37 37 0 119.980 0.003 0.018 0.000 -0.411 C21 C31 #11 H31 37 37 5 0 119.914 -0.657 0.024 -0.010 0.250 H31 C31 #11 C21 5 37 37 0 119.914 -0.657 0.003 -0.001 0.279 C41 C31 #11 H31 37 37 5 0 120.105 -0.466 0.018 -0.005 0.250 H31 C31 #11 C41 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C31 C41 #12 C51 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411 C51 C41 #12 C31 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411 C31 C41 #12 H41 37 37 5 0 120.170 -0.401 0.018 -0.004 0.250 H41 C41 #12 C31 5 37 37 0 120.170 -0.401 0.003 -0.001 0.279 C51 C41 #12 H41 37 37 5 0 120.104 -0.467 0.018 -0.005 0.250 H41 C41 #12 C51 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279 C41 C51 #13 C61 37 37 37 0 120.183 0.206 0.018 -0.004 -0.411 C61 C51 #13 C41 37 37 37 0 120.183 0.206 0.025 -0.005 -0.411 C41 C51 #13 H51 37 37 5 0 120.062 -0.509 0.018 -0.006 0.250 H51 C51 #13 C41 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279 C61 C51 #13 H51 37 37 5 0 119.755 -0.816 0.025 -0.013 0.250 H51 C51 #13 C61 5 37 37 0 119.755 -0.816 0.003 -0.002 0.279 C11 C61 #14 C51 37 37 37 0 120.932 0.955 0.026 -0.026 -0.411 C51 C61 #14 C11 37 37 37 0 120.932 0.955 0.025 -0.025 -0.411 C11 C61 #14 H61 37 37 5 0 120.968 0.397 0.026 0.006 0.250 H61 C61 #14 C11 5 37 37 0 120.968 0.397 0.002 0.001 0.279 C51 C61 #14 H61 37 37 5 0 118.061 -2.510 0.025 -0.039 0.250 H61 C61 #14 C51 5 37 37 0 118.061 -2.510 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1873 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 C11 #9 40 10 3 37 22.099 -0.214 -0.020 N2 N1 C11 C1 #4 40 10 37 3 -24.167 -0.256 -0.020 C1 N1 C11 N2 #3 3 10 37 40 26.477 -0.307 -0.020 N1 N2 C3 C5 #8 10 40 2 1 41.666 -0.190 -0.005 N1 N2 C5 C3 #6 10 40 1 2 -44.324 -0.215 -0.005 C3 N2 C5 N1 #2 2 40 1 10 46.963 -0.242 -0.005 S1 C1 N1 C2 #5 16 3 10 2 2.659 0.020 0.130 S1 C1 C2 N1 #2 16 3 2 10 -2.394 0.016 0.130 N1 C1 C2 S1 #1 10 3 2 16 2.096 0.013 0.130 C1 C2 C3 H2 #15 3 2 2 5 0.691 0.000 0.012 C1 C2 H2 C3 #6 3 2 5 2 -0.810 0.000 0.012 C3 C2 H2 C1 #4 2 2 5 3 0.848 0.000 0.012 N2 C3 C2 C4 #7 40 2 2 1 0.308 0.000 0.020 N2 C3 C4 C2 #5 40 2 1 2 -0.334 0.000 0.020 C2 C3 C4 N2 #3 2 2 1 40 0.347 0.000 0.020 N1 C11 C21 C61 #14 10 37 37 37 1.664 0.002 0.035 N1 C11 C61 C21 #10 10 37 37 37 -1.672 0.002 0.035 C21 C11 C61 N1 #2 37 37 37 10 1.621 0.002 0.035 C11 C21 C31 H21 #22 37 37 37 5 1.726 0.001 0.015 C11 C21 H21 C31 #11 37 37 5 37 -1.712 0.001 0.015 C31 C21 H21 C11 #9 37 37 5 37 1.683 0.001 0.015 C21 C31 C41 H31 #23 37 37 37 5 0.391 0.000 0.015 C21 C31 H31 C41 #12 37 37 5 37 -0.391 0.000 0.015 C41 C31 H31 C21 #10 37 37 5 37 0.392 0.000 0.015 C31 C41 C51 H41 #24 37 37 37 5 0.000 0.000 0.015 C31 C41 H41 C51 #13 37 37 5 37 0.000 0.000 0.015 C51 C41 H41 C31 #11 37 37 5 37 0.000 0.000 0.015 C41 C51 C61 H51 #25 37 37 37 5 -0.278 0.000 0.015 C41 C51 H51 C61 #14 37 37 5 37 0.278 0.000 0.015 C61 C51 H51 C41 #12 37 37 5 37 -0.277 0.000 0.015 C11 C61 C51 H61 #26 37 37 37 5 1.974 0.001 0.015 C11 C61 H61 C51 #13 37 37 5 37 -1.975 0.001 0.015 C51 C61 H61 C11 #9 37 37 5 37 1.919 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3621 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #2 N2 16 3 10 40 0 -174.810 0.049 0.000 6.000 0.000 S1 C1 #4 N1 #2 C11 16 3 10 37 0 -22.788 0.900 0.000 6.000 0.000 S1 C1 #4 C2 #5 C3 16 3 2 2 1 175.716 0.014 0.000 2.500 0.000 S1 C1 #4 C2 #5 H2 16 3 2 5 1 -3.440 0.009 0.000 2.500 0.000 N1 N2 #3 C3 #6 C2 10 40 2 2 0 1.041 0.001 0.000 3.700 0.000 N1 N2 #3 C3 #6 C4 10 40 2 1 0 -178.596 0.002 0.000 3.700 0.000 N1 N2 #3 C5 #8 H15 10 40 1 5 0 -172.391 0.010 0.000 0.000 0.250 N1 N2 #3 C5 #8 H25 10 40 1 5 0 -53.510 0.007 0.000 0.000 0.250 N1 N2 #3 C5 #8 H35 10 40 1 5 0 67.315 0.009 0.000 0.000 0.250 N1 C1 #4 C2 #5 C3 10 3 2 2 1 -1.789 0.476 0.095 1.583 0.380 N1 C1 #4 C2 #5 H2 10 3 2 5 1 179.055 0.001 0.000 1.395 0.227 N1 C11 #9 C21 #10 C31 10 37 37 37 0 -179.170 0.001 0.000 7.000 0.000 N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.829 0.017 0.000 7.000 0.000 N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.068 0.002 0.000 7.000 0.000 N1 C11 #9 C61 #14 H61 10 37 37 5 0 1.370 0.004 0.000 7.000 0.000 N2 N1 #2 C1 #4 C2 40 10 3 2 2 2.420 0.011 0.000 6.000 0.000 N2 N1 #2 C11 #9 C21 40 10 37 37 0 19.872 0.693 0.000 6.000 0.000 N2 N1 #2 C11 #9 C61 40 10 37 37 0 -158.183 0.829 0.000 6.000 0.000 N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.454 0.001 0.000 12.000 0.000 N2 C3 #6 C2 #5 H2 40 2 2 5 0 179.570 0.001 0.000 12.000 0.000 N2 C3 #6 C4 #7 H14 40 2 1 5 0 -54.243 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H24 40 2 1 5 0 66.088 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H34 40 2 1 5 0 -173.927 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C3 3 10 40 2 0 -2.168 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C5 3 10 40 1 0 -135.465 0.000 0.000 0.000 0.000 C1 N1 #2 C11 #9 C21 3 10 37 37 0 -129.429 3.580 0.000 6.000 0.000 C1 N1 #2 C11 #9 C61 3 10 37 37 0 52.516 3.778 0.000 6.000 0.000 C1 C2 #5 C3 #6 C4 3 2 2 1 0 -179.922 0.000 0.000 12.000 0.000 C2 C1 #4 N1 #2 C11 2 3 10 37 2 154.442 1.117 0.000 6.000 0.000 C2 C3 #6 N2 #3 C5 2 2 40 1 0 131.458 2.078 0.000 3.700 0.000 C2 C3 #6 C4 #7 H14 2 2 1 5 0 126.166 -0.686 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H24 2 2 1 5 0 -113.503 -0.714 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H34 2 2 1 5 0 6.482 -0.026 0.501 -0.410 -0.535 C3 N2 #3 N1 #2 C11 2 40 10 37 0 -156.651 0.000 0.000 0.000 0.000 C3 N2 #3 C5 #8 H15 2 40 1 5 0 60.758 0.000 0.000 0.000 0.250 C3 N2 #3 C5 #8 H25 2 40 1 5 0 179.639 0.000 0.000 0.000 0.250 C3 N2 #3 C5 #8 H35 2 40 1 5 0 -59.535 0.000 0.000 0.000 0.250 C4 C3 #6 N2 #3 C5 1 2 40 1 0 -48.179 2.055 0.000 3.700 0.000 C4 C3 #6 C2 #5 H2 1 2 2 5 0 -0.806 0.002 0.000 12.000 0.000 C5 N2 #3 N1 #2 C11 1 40 10 37 0 70.052 0.000 0.000 0.000 0.000 C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.497 0.001 0.000 7.000 0.000 C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.052 0.002 0.000 7.000 0.000 C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.314 0.000 0.000 7.000 0.000 C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.963 0.002 0.000 7.000 0.000 C21 C11 #9 C61 #14 H61 37 37 37 5 0 -176.735 0.023 0.000 7.000 0.000 C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.181 0.000 0.000 7.000 0.000 C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000 C31 C21 #10 C11 #9 C61 37 37 37 37 0 -1.056 0.002 0.000 7.000 0.000 C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.272 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.406 0.001 0.000 7.000 0.000 C41 C31 #11 C21 #10 H21 37 37 37 5 0 178.532 0.005 0.000 7.000 0.000 C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.449 0.014 0.000 7.000 0.000 C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.729 0.000 0.000 7.000 0.000 C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.056 0.002 0.000 7.000 0.000 C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.784 0.000 0.000 7.000 0.000 H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.017 0.002 0.000 7.000 0.000 H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.327 0.000 0.000 7.000 0.000 H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.538 0.001 0.000 7.000 0.000 H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.230 0.011 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.2862 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.960 25.863 55.263 -29.400 8.616 7.481 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 3.948 -0.044 0.408 -0.452 11.577 4.358 0.119 C3 #6 S1 #1 3.858 0.105 0.760 -0.656 0.925 4.459 0.128 C4 #7 S1 #1 5.245 -0.061 0.011 -0.071 -3.294 4.372 0.118 C4 #7 N1 #2 3.695 -0.059 0.145 -0.204 -1.443 3.914 0.070 C4 #7 C1 #4 3.720 -0.055 0.150 -0.204 3.886 3.961 0.068 C5 #8 S1 #1 5.085 -0.071 0.016 -0.088 -9.071 4.372 0.118 C5 #8 C1 #4 3.504 0.009 0.310 -0.301 11.008 3.961 0.068 C5 #8 C2 #5 3.492 0.080 0.444 -0.364 -3.520 4.075 0.067 C5 #8 C4 #7 3.082 0.577 1.242 -0.665 4.057 3.938 0.068 C11 #9 S1 #1 3.392 1.644 3.147 -1.503 -3.217 4.459 0.128 C11 #9 C2 #5 3.671 0.029 0.351 -0.323 -1.062 4.193 0.068 C11 #9 C3 #6 3.567 0.103 0.491 -0.388 -0.308 4.193 0.068 C11 #9 C5 #8 3.103 0.843 1.620 -0.777 3.411 4.075 0.067 C21 #10 S1 #1 4.625 -0.121 0.080 -0.201 4.049 4.459 0.128 C21 #10 N2 #3 2.871 2.122 3.386 -1.264 6.256 4.055 0.068 C21 #10 C1 #4 3.660 -0.007 0.271 -0.278 -4.286 4.095 0.067 C21 #10 C2 #5 4.523 -0.057 0.025 -0.082 1.477 4.193 0.068 C21 #10 C3 #6 4.107 -0.067 0.088 -0.155 0.458 4.193 0.068 C21 #10 C5 #8 3.316 0.291 0.799 -0.508 -5.463 4.075 0.067 C31 #11 N1 #2 3.743 -0.043 0.186 -0.229 1.547 4.055 0.068 C31 #11 N2 #3 4.256 -0.063 0.036 -0.099 5.657 4.055 0.068 C31 #11 C5 #8 4.529 -0.050 0.017 -0.067 -4.015 4.075 0.067 C41 #12 N1 #2 4.243 -0.063 0.038 -0.101 1.822 4.055 0.068 C41 #12 C11 #9 2.819 3.646 5.401 -1.755 -1.524 4.193 0.068 C51 #13 S1 #1 4.593 -0.123 0.087 -0.211 4.077 4.459 0.128 C51 #13 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068 C51 #13 C1 #4 4.515 -0.052 0.019 -0.070 -4.644 4.095 0.067 C51 #13 C21 #10 2.780 4.162 6.075 -1.913 1.980 4.193 0.068 C61 #14 S1 #1 3.387 1.681 3.200 -1.519 5.508 4.459 0.128 C61 #14 N2 #3 3.726 -0.040 0.196 -0.236 4.839 4.055 0.068 C61 #14 C1 #4 3.167 0.682 1.391 -0.709 -4.943 4.095 0.067 C61 #14 C2 #5 4.553 -0.056 0.023 -0.079 1.467 4.193 0.068 C61 #14 C3 #6 4.719 -0.048 0.015 -0.062 0.399 4.193 0.068 C61 #14 C5 #8 4.222 -0.063 0.042 -0.105 -4.304 4.075 0.067 C61 #14 C31 #11 2.785 4.089 5.981 -1.891 1.976 4.193 0.068 H2 #15 S1 #1 3.057 0.764 1.320 -0.557 -4.568 4.159 0.038 H2 #15 N1 #2 3.356 -0.025 0.063 -0.088 -1.722 3.563 0.030 H2 #15 N2 #3 3.321 -0.022 0.072 -0.094 -5.420 3.563 0.030 H2 #15 C4 #7 2.892 0.154 0.387 -0.232 1.755 3.599 0.028 H14 #16 N2 #3 2.802 0.234 0.517 -0.282 0.000 3.563 0.030 H14 #16 C2 #5 3.250 0.030 0.164 -0.134 0.000 3.793 0.025 H14 #16 C5 #8 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H24 #17 N2 #3 2.885 0.143 0.377 -0.234 0.000 3.563 0.030 H24 #17 C2 #5 3.187 0.053 0.205 -0.152 0.000 3.793 0.025 H24 #17 C5 #8 2.917 0.132 0.352 -0.220 0.000 3.599 0.028 H34 #18 N2 #3 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030 H34 #18 C2 #5 2.666 0.831 1.310 -0.479 0.000 3.793 0.025 H34 #18 H2 #15 2.612 0.006 0.106 -0.099 0.000 2.970 0.022 H15 #19 N1 #2 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030 H15 #19 C2 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H15 #19 C3 #6 2.778 0.517 0.886 -0.369 0.000 3.793 0.025 H15 #19 C4 #7 2.836 0.214 0.477 -0.263 0.000 3.599 0.028 H15 #19 C11 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H15 #19 C21 #10 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H15 #19 H14 #16 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022 H15 #19 H24 #17 2.508 0.041 0.171 -0.130 0.000 2.970 0.022 H25 #20 N1 #2 2.686 0.432 0.802 -0.370 0.000 3.563 0.030 H25 #20 C3 #6 3.395 -0.004 0.098 -0.101 0.000 3.793 0.025 H25 #20 C11 #9 2.820 0.428 0.762 -0.334 0.000 3.793 0.025 H25 #20 C21 #10 2.784 0.503 0.866 -0.363 0.000 3.793 0.025 H25 #20 C31 #11 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025 H25 #20 C61 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025 H35 #21 N1 #2 2.773 0.276 0.578 -0.302 0.000 3.563 0.030 H35 #21 C1 #4 3.615 -0.027 0.029 -0.057 0.000 3.633 0.027 H35 #21 C2 #5 3.586 -0.021 0.050 -0.071 0.000 3.793 0.025 H35 #21 C3 #6 2.777 0.519 0.889 -0.369 0.000 3.793 0.025 H35 #21 C4 #7 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H35 #21 C11 #9 3.590 -0.021 0.049 -0.070 0.000 3.793 0.025 H35 #21 H24 #17 2.967 -0.022 0.022 -0.043 0.000 2.970 0.022 H21 #22 N1 #2 2.696 0.411 0.773 -0.362 -2.136 3.563 0.030 H21 #22 N2 #3 2.557 0.796 1.304 -0.507 -9.345 3.563 0.030 H21 #22 C1 #4 3.876 -0.024 0.012 -0.036 5.400 3.633 0.027 H21 #22 C3 #6 3.728 -0.024 0.031 -0.055 -0.504 3.793 0.025 H21 #22 C5 #8 3.003 0.072 0.253 -0.182 6.021 3.599 0.028 H21 #22 C41 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H21 #22 C51 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H21 #22 C61 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H21 #22 H25 #20 2.618 0.005 0.103 -0.098 0.000 2.970 0.022 H31 #23 C11 #9 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025 H31 #23 C51 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H31 #23 C61 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H31 #23 H21 #22 2.460 0.066 0.212 -0.147 2.233 2.970 0.022 H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.473 3.793 0.025 H41 #24 C21 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H41 #24 C61 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H41 #24 H31 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H51 #25 C11 #9 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025 H51 #25 C21 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H51 #25 C31 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H51 #25 H41 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H61 #26 S1 #1 2.894 1.435 2.225 -0.790 -6.430 4.159 0.038 H61 #26 N1 #2 2.712 0.380 0.729 -0.349 -2.124 3.563 0.030 H61 #26 C1 #4 3.031 0.071 0.249 -0.178 6.881 3.633 0.027 H61 #26 C21 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H61 #26 C31 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H61 #26 C41 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H61 #26 H51 #25 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DARZEB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1 C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1 O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5 H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724 C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000 O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000 O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.51092 Bond Stretching 1.79093 Angle Bending 9.87146 Out-of-Plane Bending -0.80493 Stretch-Bend 0.49121 Bond Torsion Rotatable Bonds -0.80602 Ring Bonds 2.41789 Total Torsion 1.61187 Nonbonded vdW Repulsion 51.00883 vdW Attraction -25.13152 Net vdW 25.87731 Electrostatic -41.34876 RMS gradient = 2.20E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 9 0 1.253 1.243 0.010 0.055 7.256 N1 #1 C81 #10 9 37 1 1.406 1.393 0.013 0.061 5.529 N2 #2 N3 #3 9 10 0 1.372 1.347 0.025 0.197 4.480 N3 #3 C4 #4 10 1 0 1.448 1.436 0.012 0.044 4.664 N3 #3 C31 #11 10 1 0 1.461 1.436 0.025 0.193 4.664 C4 #4 C41 #5 1 37 0 1.488 1.486 0.002 0.001 4.957 C4 #4 O4 #13 1 6 0 1.413 1.418 -0.005 0.010 5.047 C4 #4 H41 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C41 #5 C5 #6 37 37 0 1.401 1.374 0.027 0.271 5.573 C41 #5 C81 #10 37 37 0 1.394 1.374 0.020 0.152 5.573 C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.154 5.573 C5 #6 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.154 5.573 C6 #7 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #8 C8 #9 37 37 0 1.397 1.374 0.023 0.205 5.573 C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #9 C81 #10 37 37 0 1.398 1.374 0.024 0.228 5.573 C8 #9 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C31 #11 C32 #12 1 1 0 1.520 1.508 0.012 0.042 4.258 C31 #11 H31 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #11 H32 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C32 #12 H33 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #12 H34 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C32 #12 H35 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 O4 #13 H42 #20 6 21 0 0.974 0.972 0.002 0.002 7.794 TOTAL BOND STRAIN ENERGY = 1.7909 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C81 9 9 37 1 120.294 108.014 12.280 4.223 1.397 N1 N2 #2 N3 9 9 10 0 120.270 109.154 11.116 3.793 1.518 N2 N3 #3 C4 9 10 1 0 119.871 117.005 2.866 0.200 1.132 N2 N3 #3 C31 9 10 1 0 114.891 117.005 -2.114 0.113 1.132 C4 N3 #3 C31 1 10 1 0 118.910 117.909 1.001 0.024 1.117 N3 C4 #4 C41 10 1 37 0 110.275 110.423 -0.148 0.001 1.107 N3 C4 #4 O4 10 1 6 0 107.385 108.568 -1.183 0.044 1.432 N3 C4 #4 H41 10 1 5 0 109.682 107.646 2.036 0.066 0.740 C41 C4 #4 O4 37 1 6 0 109.353 107.978 1.375 0.036 0.878 C41 C4 #4 H41 37 1 5 0 110.290 109.491 0.799 0.009 0.627 O4 C4 #4 H41 6 1 5 0 109.806 108.577 1.229 0.026 0.781 C4 C41 #5 C5 1 37 37 0 123.318 120.419 2.899 0.145 0.803 C4 C41 #5 C81 1 37 37 0 115.893 120.419 -4.526 0.372 0.803 C5 C41 #5 C81 37 37 37 0 120.777 119.977 0.800 0.009 0.669 C41 C5 #6 C6 37 37 37 0 119.781 119.977 -0.196 0.001 0.669 C41 C5 #6 H5 37 37 5 0 120.328 120.571 -0.243 0.001 0.563 C6 C5 #6 H5 37 37 5 0 119.890 120.571 -0.681 0.006 0.563 C5 C6 #7 C7 37 37 37 0 119.906 119.977 -0.071 0.000 0.669 C5 C6 #7 H6 37 37 5 0 120.064 120.571 -0.506 0.003 0.563 C7 C6 #7 H6 37 37 5 0 120.029 120.571 -0.542 0.004 0.563 C6 C7 #8 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669 C6 C7 #8 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563 C8 C7 #8 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563 C7 C8 #9 C81 37 37 37 0 120.656 119.977 0.679 0.007 0.669 C7 C8 #9 H8 37 37 5 0 119.782 120.571 -0.789 0.008 0.563 C81 C8 #9 H8 37 37 5 0 119.561 120.571 -1.010 0.013 0.563 N1 C81 #10 C41 9 37 37 1 121.796 121.003 0.793 0.013 0.974 N1 C81 #10 C8 9 37 37 1 119.255 121.003 -1.748 0.066 0.974 C41 C81 #10 C8 37 37 37 0 118.910 119.977 -1.067 0.017 0.669 N3 C31 #11 C32 10 1 1 0 112.984 109.960 3.024 0.206 1.050 N3 C31 #11 H31 10 1 5 0 108.208 107.646 0.562 0.005 0.740 N3 C31 #11 H32 10 1 5 0 108.780 107.646 1.134 0.021 0.740 C32 C31 #11 H31 1 1 5 0 108.222 110.549 -2.327 0.077 0.636 C32 C31 #11 H32 1 1 5 0 110.980 110.549 0.431 0.003 0.636 H31 C31 #11 H32 5 1 5 0 107.484 108.836 -1.352 0.021 0.516 C31 C32 #12 H33 1 1 5 0 110.930 110.549 0.381 0.002 0.636 C31 C32 #12 H34 1 1 5 0 110.192 110.549 -0.357 0.002 0.636 C31 C32 #12 H35 1 1 5 0 111.650 110.549 1.101 0.017 0.636 H33 C32 #12 H34 5 1 5 0 108.315 108.836 -0.521 0.003 0.516 H33 C32 #12 H35 5 1 5 0 107.939 108.836 -0.897 0.009 0.516 H34 C32 #12 H35 5 1 5 0 107.688 108.836 -1.148 0.015 0.516 C4 O4 #13 H42 1 6 21 0 102.498 106.503 -4.005 0.287 0.793 TOTAL ANGLE STRAIN ENERGY = 9.8715 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C81 9 9 37 2 120.294 12.280 0.010 0.096 0.300 C81 N1 #1 N2 37 9 9 2 120.294 12.280 0.013 0.116 0.300 N1 N2 #2 N3 9 9 10 0 120.270 11.116 0.010 0.087 0.300 N3 N2 #2 N1 10 9 9 0 120.270 11.116 0.025 0.212 0.300 N2 N3 #3 C4 9 10 1 0 119.871 2.866 0.025 0.055 0.300 C4 N3 #3 N2 1 10 9 0 119.871 2.866 0.012 0.025 0.300 N2 N3 #3 C31 9 10 1 0 114.891 -2.114 0.025 -0.040 0.300 C31 N3 #3 N2 1 10 9 0 114.891 -2.114 0.025 -0.039 0.300 C4 N3 #3 C31 1 10 1 0 118.910 1.001 0.012 0.002 0.063 C31 N3 #3 C4 1 10 1 0 118.910 1.001 0.025 0.004 0.063 N3 C4 #4 C41 10 1 37 0 110.275 -0.148 0.012 -0.001 0.300 C41 C4 #4 N3 37 1 10 0 110.275 -0.148 0.002 0.000 0.300 N3 C4 #4 O4 10 1 6 0 107.385 -1.183 0.012 -0.010 0.300 O4 C4 #4 N3 6 1 10 0 107.385 -1.183 -0.005 0.005 0.300 N3 C4 #4 H41 10 1 5 0 109.682 2.036 0.012 0.016 0.261 H41 C4 #4 N3 5 1 10 0 109.682 2.036 0.001 0.000 0.043 C41 C4 #4 O4 37 1 6 0 109.353 1.375 0.002 0.001 0.160 O4 C4 #4 C41 6 1 37 0 109.353 1.375 -0.005 -0.006 0.310 C41 C4 #4 H41 37 1 5 0 110.290 0.799 0.002 0.001 0.287 H41 C4 #4 C41 5 1 37 0 110.290 0.799 0.001 0.000 0.074 O4 C4 #4 H41 6 1 5 0 109.806 1.229 -0.005 -0.007 0.436 H41 C4 #4 O4 5 1 6 0 109.806 1.229 0.001 0.000 0.013 C4 C41 #5 C5 1 37 37 0 123.318 2.899 0.002 0.005 0.485 C5 C41 #5 C4 37 37 1 0 123.318 2.899 0.027 0.060 0.311 C4 C41 #5 C81 1 37 37 0 115.893 -4.526 0.002 -0.008 0.485 C81 C41 #5 C4 37 37 1 0 115.893 -4.526 0.020 -0.070 0.311 C5 C41 #5 C81 37 37 37 0 120.777 0.800 0.027 -0.022 -0.411 C81 C41 #5 C5 37 37 37 0 120.777 0.800 0.020 -0.016 -0.411 C41 C5 #6 C6 37 37 37 0 119.781 -0.196 0.027 0.005 -0.411 C6 C5 #6 C41 37 37 37 0 119.781 -0.196 0.020 0.004 -0.411 C41 C5 #6 H5 37 37 5 0 120.328 -0.243 0.027 -0.004 0.250 H5 C5 #6 C41 5 37 37 0 120.328 -0.243 0.003 -0.001 0.279 C6 C5 #6 H5 37 37 5 0 119.890 -0.681 0.020 -0.009 0.250 H5 C5 #6 C6 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279 C5 C6 #7 C7 37 37 37 0 119.906 -0.071 0.020 0.001 -0.411 C7 C6 #7 C5 37 37 37 0 119.906 -0.071 0.020 0.001 -0.411 C5 C6 #7 H6 37 37 5 0 120.064 -0.506 0.020 -0.006 0.250 H6 C6 #7 C5 5 37 37 0 120.064 -0.506 0.003 -0.001 0.279 C7 C6 #7 H6 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250 H6 C6 #7 C7 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279 C6 C7 #8 C8 37 37 37 0 119.962 -0.015 0.020 0.000 -0.411 C8 C7 #8 C6 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411 C6 C7 #8 H7 37 37 5 0 120.095 -0.476 0.020 -0.006 0.250 H7 C7 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279 C8 C7 #8 H7 37 37 5 0 119.940 -0.631 0.023 -0.009 0.250 H7 C7 #8 C8 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279 C7 C8 #9 C81 37 37 37 0 120.656 0.679 0.023 -0.016 -0.411 C81 C8 #9 C7 37 37 37 0 120.656 0.679 0.024 -0.017 -0.411 C7 C8 #9 H8 37 37 5 0 119.782 -0.789 0.023 -0.011 0.250 H8 C8 #9 C7 5 37 37 0 119.782 -0.789 0.003 -0.002 0.279 C81 C8 #9 H8 37 37 5 0 119.561 -1.010 0.024 -0.015 0.250 H8 C8 #9 C81 5 37 37 0 119.561 -1.010 0.003 -0.002 0.279 N1 C81 #10 C41 9 37 37 1 121.796 0.793 0.013 0.007 0.300 C41 C81 #10 N1 37 37 9 1 121.796 0.793 0.020 0.012 0.300 N1 C81 #10 C8 9 37 37 1 119.255 -1.748 0.013 -0.016 0.300 C8 C81 #10 N1 37 37 9 1 119.255 -1.748 0.024 -0.032 0.300 C41 C81 #10 C8 37 37 37 0 118.910 -1.067 0.020 0.022 -0.411 C8 C81 #10 C41 37 37 37 0 118.910 -1.067 0.024 0.027 -0.411 N3 C31 #11 C32 10 1 1 0 112.984 3.024 0.025 0.063 0.338 C32 C31 #11 N3 1 1 10 0 112.984 3.024 0.012 0.017 0.187 N3 C31 #11 H31 10 1 5 0 108.208 0.562 0.025 0.009 0.261 H31 C31 #11 N3 5 1 10 0 108.208 0.562 0.004 0.000 0.043 N3 C31 #11 H32 10 1 5 0 108.780 1.134 0.025 0.018 0.261 H32 C31 #11 N3 5 1 10 0 108.780 1.134 0.002 0.000 0.043 C32 C31 #11 H31 1 1 5 0 108.222 -2.327 0.012 -0.016 0.227 H31 C31 #11 C32 5 1 1 0 108.222 -2.327 0.004 -0.002 0.070 C32 C31 #11 H32 1 1 5 0 110.980 0.431 0.012 0.003 0.227 H32 C31 #11 C32 5 1 1 0 110.980 0.431 0.002 0.000 0.070 H31 C31 #11 H32 5 1 5 0 107.484 -1.352 0.004 -0.001 0.115 H32 C31 #11 H31 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115 C31 C32 #12 H33 1 1 5 0 110.930 0.381 0.012 0.003 0.227 H33 C32 #12 C31 5 1 1 0 110.930 0.381 0.002 0.000 0.070 C31 C32 #12 H34 1 1 5 0 110.192 -0.357 0.012 -0.002 0.227 H34 C32 #12 C31 5 1 1 0 110.192 -0.357 0.001 0.000 0.070 C31 C32 #12 H35 1 1 5 0 111.650 1.101 0.012 0.007 0.227 H35 C32 #12 C31 5 1 1 0 111.650 1.101 0.001 0.000 0.070 H33 C32 #12 H34 5 1 5 0 108.315 -0.521 0.002 0.000 0.115 H34 C32 #12 H33 5 1 5 0 108.315 -0.521 0.001 0.000 0.115 H33 C32 #12 H35 5 1 5 0 107.939 -0.897 0.002 -0.001 0.115 H35 C32 #12 H33 5 1 5 0 107.939 -0.897 0.001 0.000 0.115 H34 C32 #12 H35 5 1 5 0 107.688 -1.148 0.001 0.000 0.115 H35 C32 #12 H34 5 1 5 0 107.688 -1.148 0.001 0.000 0.115 C4 O4 #13 H42 1 6 21 0 102.498 -4.005 -0.005 0.013 0.256 H42 O4 #13 C4 21 6 1 0 102.498 -4.005 0.002 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4912 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C4 C31 #11 9 10 1 1 25.405 -0.283 -0.020 N2 N3 C31 C4 #4 9 10 1 1 -24.212 -0.257 -0.020 C4 N3 C31 N2 #2 1 10 1 9 25.150 -0.277 -0.020 C4 C41 C5 C81 #10 1 37 37 37 -1.109 0.001 0.040 C4 C41 C81 C5 #6 1 37 37 37 1.030 0.001 0.040 C5 C41 C81 C4 #4 37 37 37 1 -1.079 0.001 0.040 C41 C5 C6 H5 #21 37 37 37 5 0.261 0.000 0.015 C41 C5 H5 C6 #7 37 37 5 37 -0.262 0.000 0.015 C6 C5 H5 C41 #5 37 37 5 37 0.261 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 0.290 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 -0.291 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.291 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.466 0.000 0.015 C6 C7 H7 C8 #9 37 37 5 37 -0.467 0.000 0.015 C8 C7 H7 C6 #7 37 37 5 37 0.466 0.000 0.015 C7 C8 C81 H8 #24 37 37 37 5 0.271 0.000 0.015 C7 C8 H8 C81 #10 37 37 5 37 -0.269 0.000 0.015 C81 C8 H8 C7 #8 37 37 5 37 0.268 0.000 0.015 N1 C81 C41 C8 #9 9 37 37 37 -2.006 0.003 0.035 N1 C81 C8 C41 #5 9 37 37 37 1.954 0.003 0.035 C41 C81 C8 N1 #1 37 37 37 9 -1.948 0.003 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 9 9 10 1 0 -27.951 1.318 0.000 6.000 0.000 N1 N2 #2 N3 #3 C31 9 9 10 1 0 -179.725 0.000 0.000 6.000 0.000 N1 C81 #10 C41 #5 C4 9 37 37 1 0 -1.847 0.007 0.000 7.000 0.000 N1 C81 #10 C41 #5 C5 9 37 37 37 0 176.954 0.020 0.000 7.000 0.000 N1 C81 #10 C8 #9 C7 9 37 37 37 0 -177.773 0.011 0.000 7.000 0.000 N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.915 0.008 0.000 7.000 0.000 N2 N1 #1 C81 #10 C41 9 9 37 37 1 16.737 0.149 0.000 1.800 0.000 N2 N1 #1 C81 #10 C8 9 9 37 37 1 -165.562 0.112 0.000 1.800 0.000 N2 N3 #3 C4 #4 C41 9 10 1 37 0 39.479 0.079 0.000 0.000 0.300 N2 N3 #3 C4 #4 O4 9 10 1 6 0 -79.590 0.072 0.000 0.000 0.300 N2 N3 #3 C4 #4 H41 9 10 1 5 0 161.130 0.067 0.000 0.000 0.300 N2 N3 #3 C31 #11 C32 9 10 1 1 0 -139.094 0.231 0.000 0.000 0.300 N2 N3 #3 C31 #11 H31 9 10 1 5 0 -19.286 0.230 0.000 0.000 0.300 N2 N3 #3 C31 #11 H32 9 10 1 5 0 97.196 0.205 0.000 0.000 0.300 N3 N2 #2 N1 #1 C81 10 9 9 37 0 -1.785 0.012 0.000 12.000 0.000 N3 C4 #4 C41 #5 C5 10 1 37 37 0 157.547 0.062 0.000 0.000 0.200 N3 C4 #4 C41 #5 C81 10 1 37 37 0 -23.686 0.132 0.000 0.000 0.200 N3 C4 #4 O4 #13 H42 10 1 6 21 0 37.041 0.064 0.000 0.000 0.200 N3 C31 #11 C32 #12 H33 10 1 1 5 0 54.577 0.009 0.000 0.000 0.427 N3 C31 #11 C32 #12 H34 10 1 1 5 0 174.518 0.009 0.000 0.000 0.427 N3 C31 #11 C32 #12 H35 10 1 1 5 0 -65.860 0.010 0.000 0.000 0.427 C4 N3 #3 C31 #11 C32 1 10 1 1 0 68.843 0.016 0.000 0.000 0.300 C4 N3 #3 C31 #11 H31 1 10 1 5 0 -171.349 0.039 0.000 0.000 0.779 C4 N3 #3 C31 #11 H32 1 10 1 5 0 -54.867 0.014 0.000 0.000 0.779 C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.697 0.000 0.000 7.000 0.000 C4 C41 #5 C5 #6 H5 1 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.556 0.000 0.000 7.000 0.000 C41 C4 #4 N3 #3 C31 37 1 10 1 0 -169.868 0.021 0.000 0.000 0.300 C41 C4 #4 O4 #13 H42 37 1 6 21 0 -82.618 1.542 0.712 1.320 -0.507 C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.451 0.000 0.000 7.000 0.000 C41 C5 #6 C6 #7 H6 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.682 0.000 0.000 7.000 0.000 C5 C41 #5 C4 #4 O4 37 37 1 6 0 -84.590 0.054 0.000 0.000 0.150 C5 C41 #5 C4 #4 H41 37 37 1 5 0 36.256 -0.014 0.000 -0.420 0.391 C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.755 0.001 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000 C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.988 0.002 0.000 7.000 0.000 C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.532 0.001 0.000 7.000 0.000 C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.155 0.002 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.248 0.001 0.000 7.000 0.000 C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000 C81 C41 #5 C4 #4 O4 37 37 1 6 0 94.177 0.091 0.000 0.000 0.150 C81 C41 #5 C4 #4 H41 37 37 1 5 0 -144.976 0.108 0.000 -0.420 0.391 C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.710 0.004 0.000 7.000 0.000 C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C31 N3 #3 C4 #4 O4 1 10 1 6 0 71.064 0.024 0.000 0.000 0.300 C31 N3 #3 C4 #4 H41 1 10 1 5 0 -48.217 0.072 0.000 0.000 0.779 H31 C31 #11 C32 #12 H33 5 1 1 5 0 -65.222 -0.935 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H34 5 1 1 5 0 54.719 -0.694 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H35 5 1 1 5 0 174.341 -0.006 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H33 5 1 1 5 0 177.067 -0.002 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H34 5 1 1 5 0 -62.991 -0.892 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H35 5 1 1 5 0 56.630 -0.744 0.284 -1.386 0.314 H41 C4 #4 O4 #13 H42 5 1 6 21 0 156.242 0.098 0.596 -0.276 0.346 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.417 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000 H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.306 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6119 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -16.277 25.877 51.009 -25.132 -41.349 -0.806 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.788 1.758 2.907 -1.149 -11.367 3.867 0.069 C41 #5 N2 #2 2.794 2.505 3.885 -1.380 0.779 4.015 0.066 C5 #6 N1 #1 3.725 -0.046 0.170 -0.217 1.771 4.015 0.066 C5 #6 N2 #2 4.190 -0.062 0.038 -0.100 0.728 4.015 0.066 C5 #6 N3 #3 3.710 -0.036 0.207 -0.243 5.348 4.055 0.068 C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.092 4.015 0.066 C6 #7 C4 #4 3.806 -0.051 0.157 -0.208 -7.011 4.075 0.067 C7 #8 N1 #1 3.704 -0.042 0.183 -0.225 1.781 4.015 0.066 C7 #8 C4 #4 4.270 -0.062 0.036 -0.098 -8.342 4.075 0.067 C7 #8 C41 #5 2.785 4.101 5.996 -1.895 1.891 4.193 0.068 C8 #9 N2 #2 3.553 0.008 0.303 -0.295 0.643 4.015 0.066 C8 #9 N3 #3 4.034 -0.068 0.073 -0.141 6.565 4.055 0.068 C8 #9 C4 #4 3.736 -0.037 0.197 -0.234 -7.139 4.075 0.067 C8 #9 C5 #6 2.787 4.071 5.957 -1.886 1.975 4.193 0.068 C81 #10 N3 #3 2.655 4.707 6.786 -2.078 -8.872 4.055 0.068 C81 #10 C6 #7 2.806 3.803 5.607 -1.804 -2.341 4.193 0.068 C31 #11 N1 #1 3.557 -0.041 0.197 -0.239 -3.709 3.867 0.069 C31 #11 C41 #5 3.771 -0.044 0.176 -0.221 -2.807 4.075 0.067 C31 #11 C81 #10 4.112 -0.066 0.059 -0.125 4.286 4.075 0.067 C32 #12 N2 #2 3.615 -0.053 0.162 -0.215 0.000 3.867 0.069 C32 #12 C4 #4 3.141 0.423 1.011 -0.588 0.000 3.938 0.068 C32 #12 C41 #5 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067 O4 #13 N1 #1 3.376 -0.040 0.215 -0.256 11.796 3.682 0.073 O4 #13 N2 #2 3.029 0.255 0.772 -0.517 3.411 3.682 0.073 O4 #13 C5 #6 3.206 0.268 0.743 -0.475 7.802 3.936 0.063 O4 #13 C6 #7 4.428 -0.044 0.013 -0.058 7.564 3.936 0.063 O4 #13 C8 #9 4.411 -0.045 0.014 -0.059 7.592 3.936 0.063 O4 #13 C81 #10 3.189 0.297 0.788 -0.492 -9.360 3.936 0.063 O4 #13 C31 #11 2.995 0.457 1.062 -0.606 -16.692 3.771 0.068 O4 #13 C32 #12 3.885 -0.065 0.046 -0.112 0.000 3.771 0.068 H31 #14 N1 #1 3.665 -0.029 0.016 -0.045 0.000 3.489 0.031 H31 #14 N2 #2 2.420 1.216 1.878 -0.661 0.000 3.489 0.031 H31 #14 C4 #4 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H32 #15 N2 #2 2.943 0.060 0.248 -0.188 0.000 3.489 0.031 H32 #15 C4 #4 2.736 0.365 0.697 -0.332 0.000 3.599 0.028 H32 #15 O4 #13 2.683 0.180 0.465 -0.284 0.000 3.325 0.035 H33 #16 N2 #2 3.689 -0.028 0.015 -0.043 0.000 3.489 0.031 H33 #16 N3 #3 2.723 0.358 0.697 -0.339 0.000 3.563 0.030 H33 #16 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H33 #16 H31 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H33 #16 H32 #15 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H34 #17 N3 #3 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030 H34 #17 H31 #14 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H34 #17 H32 #15 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H35 #18 N3 #3 2.818 0.214 0.486 -0.272 0.000 3.563 0.030 H35 #18 C4 #4 2.939 0.114 0.324 -0.209 0.000 3.599 0.028 H35 #18 O4 #13 3.623 -0.029 0.012 -0.040 0.000 3.325 0.035 H35 #18 H31 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H35 #18 H32 #15 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H41 #19 N1 #1 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031 H41 #19 N2 #2 3.323 -0.028 0.058 -0.086 0.000 3.489 0.031 H41 #19 C5 #6 2.727 0.645 1.060 -0.415 0.000 3.793 0.025 H41 #19 C81 #10 3.295 0.016 0.139 -0.123 0.000 3.793 0.025 H41 #19 C31 #11 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H41 #19 C32 #12 2.780 0.290 0.590 -0.299 0.000 3.599 0.028 H41 #19 H32 #15 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H41 #19 H33 #16 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H41 #19 H35 #18 2.248 0.297 0.559 -0.262 0.000 2.970 0.022 H42 #20 N2 #2 2.525 -0.018 0.021 -0.039 -3.199 2.561 0.018 H42 #20 N3 #3 2.223 0.023 0.119 -0.096 -23.585 2.602 0.017 H42 #20 C41 #5 2.648 0.292 0.611 -0.319 -5.299 3.403 0.031 H42 #20 C5 #6 3.710 -0.025 0.010 -0.036 -5.300 3.403 0.031 H42 #20 C81 #10 3.034 -0.002 0.130 -0.132 7.709 3.403 0.031 H42 #20 C31 #11 2.949 -0.008 0.123 -0.131 13.294 3.276 0.033 H42 #20 H32 #15 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021 H42 #20 H41 #19 2.780 -0.021 0.022 -0.043 0.000 2.792 0.021 H5 #21 C4 #4 2.784 0.285 0.582 -0.297 9.540 3.599 0.028 H5 #21 C7 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H5 #21 C8 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #21 C81 #10 3.414 -0.006 0.091 -0.098 1.931 3.793 0.025 H5 #21 O4 #13 3.296 -0.035 0.039 -0.075 -10.122 3.325 0.035 H5 #21 H41 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H6 #22 C41 #5 3.405 -0.005 0.094 -0.099 -1.552 3.793 0.025 H6 #22 C8 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #22 C81 #10 3.894 -0.024 0.018 -0.041 2.261 3.793 0.025 H6 #22 H5 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #23 C41 #5 3.872 -0.024 0.019 -0.043 -1.823 3.793 0.025 H7 #23 C5 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #23 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025 H7 #23 H6 #22 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H8 #24 N1 #1 2.637 0.438 0.820 -0.382 -2.489 3.489 0.031 H8 #24 C41 #5 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025 H8 #24 C5 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #24 C6 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #24 H7 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAVWEC RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1 C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45 N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2 N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439 C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800 N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.65652 Bond Stretching 9.57411 Angle Bending 8.32307 Out-of-Plane Bending 0.62869 Stretch-Bend 2.77071 Bond Torsion Rotatable Bonds 0.49181 Ring Bonds 1.21276 Total Torsion 1.70457 Nonbonded vdW Repulsion 120.97879 vdW Attraction -68.74164 Net vdW 52.23715 Electrostatic -119.89482 RMS gradient = 1.54E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C3 #5 13 2 0 1.903 1.854 0.049 0.535 3.413 BR2 #2 C4 #6 13 2 0 1.899 1.854 0.045 0.447 3.413 C1 #3 C2 #4 3 1 0 1.532 1.492 0.040 0.447 4.190 C1 #3 C6 #8 3 1 0 1.531 1.492 0.039 0.431 4.190 C1 #3 O1 #15 3 7 0 1.232 1.222 0.010 0.084 12.950 C2 #4 C3 #5 1 2 0 1.532 1.482 0.050 0.736 4.539 C2 #4 C7 #9 1 1 0 1.542 1.508 0.034 0.323 4.258 C2 #4 N1 #12 1 45 0 1.536 1.480 0.056 0.786 3.844 C3 #5 C4 #6 2 2 0 1.359 1.333 0.026 0.453 9.505 C4 #6 C5 #7 2 1 0 1.556 1.482 0.074 1.533 4.539 C5 #7 C6 #8 1 1 0 1.559 1.508 0.051 0.725 4.258 C5 #7 C8 #10 1 1 0 1.557 1.508 0.049 0.673 4.258 C5 #7 N2 #13 1 45 0 1.545 1.480 0.065 1.021 3.844 C6 #8 C9 #11 1 1 0 1.555 1.508 0.047 0.618 4.258 C6 #8 N3 #14 1 45 0 1.532 1.480 0.052 0.667 3.844 C7 #9 H1 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #9 H2 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #9 H3 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #10 H4 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #10 H5 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #10 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #11 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H8 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #11 H9 #30 1 5 0 1.097 1.093 0.004 0.006 4.766 N1 #12 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420 N1 #12 O3 #17 45 32 0 1.239 1.233 0.006 0.022 9.420 N2 #13 O4 #18 45 32 0 1.236 1.233 0.003 0.006 9.420 N2 #13 O5 #19 45 32 0 1.235 1.233 0.002 0.003 9.420 N3 #14 O6 #20 45 32 0 1.238 1.233 0.005 0.018 9.420 N3 #14 O7 #21 45 32 0 1.234 1.233 0.001 0.000 9.420 TOTAL BOND STRAIN ENERGY = 9.5741 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 1 3 1 0 116.866 118.016 -1.150 0.034 1.151 C2 C1 #3 O1 1 3 7 0 120.745 124.410 -3.665 0.283 0.938 C6 C1 #3 O1 1 3 7 0 122.034 124.410 -2.376 0.118 0.938 C1 C2 #4 C3 3 1 2 0 112.256 104.829 7.427 0.765 0.667 C1 C2 #4 C7 3 1 1 0 108.180 107.517 0.663 0.007 0.777 C1 C2 #4 N1 3 1 45 0 104.963 104.281 0.682 0.012 1.221 C3 C2 #4 C7 2 1 1 0 113.518 109.445 4.073 0.260 0.736 C3 C2 #4 N1 2 1 45 0 108.123 103.978 4.145 0.451 1.232 C7 C2 #4 N1 1 1 45 0 109.435 105.028 4.407 0.494 1.197 BR1 C3 #5 C2 13 2 1 0 113.383 115.395 -2.012 0.087 0.964 BR1 C3 #5 C4 13 2 2 0 122.225 122.717 -0.492 0.005 0.867 C2 C3 #5 C4 1 2 2 0 124.392 122.141 2.251 0.073 0.672 BR2 C4 #6 C3 13 2 2 0 121.489 122.717 -1.228 0.029 0.867 BR2 C4 #6 C5 13 2 1 0 115.115 115.395 -0.280 0.002 0.964 C3 C4 #6 C5 2 2 1 0 123.397 122.141 1.256 0.023 0.672 C4 C5 #7 C6 2 1 1 0 109.428 109.445 -0.017 0.000 0.736 C4 C5 #7 C8 2 1 1 0 113.358 109.445 3.913 0.240 0.736 C4 C5 #7 N2 2 1 45 0 103.698 103.978 -0.280 0.002 1.232 C6 C5 #7 C8 1 1 1 0 110.494 109.608 0.886 0.015 0.851 C6 C5 #7 N2 1 1 45 0 110.909 105.028 5.881 0.870 1.197 C8 C5 #7 N2 1 1 45 0 108.774 105.028 3.746 0.359 1.197 C1 C6 #8 C5 3 1 1 0 112.066 107.517 4.549 0.341 0.777 C1 C6 #8 C9 3 1 1 0 108.298 107.517 0.781 0.010 0.777 C1 C6 #8 N3 3 1 45 0 107.037 104.281 2.756 0.199 1.221 C5 C6 #8 C9 1 1 1 0 111.402 109.608 1.794 0.059 0.851 C5 C6 #8 N3 1 1 45 0 112.644 105.028 7.616 1.441 1.197 C9 C6 #8 N3 1 1 45 0 105.015 105.028 -0.013 0.000 1.197 C2 C7 #9 H1 1 1 5 0 111.636 110.549 1.087 0.016 0.636 C2 C7 #9 H2 1 1 5 0 111.537 110.549 0.988 0.014 0.636 C2 C7 #9 H3 1 1 5 0 112.781 110.549 2.232 0.068 0.636 H1 C7 #9 H2 5 1 5 0 106.736 108.836 -2.100 0.051 0.516 H1 C7 #9 H3 5 1 5 0 106.881 108.836 -1.955 0.044 0.516 H2 C7 #9 H3 5 1 5 0 106.913 108.836 -1.923 0.042 0.516 C5 C8 #10 H4 1 1 5 0 113.559 110.549 3.010 0.124 0.636 C5 C8 #10 H5 1 1 5 0 112.378 110.549 1.829 0.046 0.636 C5 C8 #10 H6 1 1 5 0 111.255 110.549 0.706 0.007 0.636 H4 C8 #10 H5 5 1 5 0 105.446 108.836 -3.390 0.133 0.516 H4 C8 #10 H6 5 1 5 0 106.516 108.836 -2.320 0.062 0.516 H5 C8 #10 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516 C6 C9 #11 H7 1 1 5 0 112.202 110.549 1.653 0.038 0.636 C6 C9 #11 H8 1 1 5 0 111.963 110.549 1.414 0.028 0.636 C6 C9 #11 H9 1 1 5 0 111.596 110.549 1.047 0.015 0.636 H7 C9 #11 H8 5 1 5 0 107.017 108.836 -1.819 0.038 0.516 H7 C9 #11 H9 5 1 5 0 106.708 108.836 -2.128 0.052 0.516 H8 C9 #11 H9 5 1 5 0 107.019 108.836 -1.817 0.038 0.516 C2 N1 #12 O2 1 45 32 0 117.222 118.182 -0.960 0.026 1.260 C2 N1 #12 O3 1 45 32 0 118.093 118.182 -0.089 0.000 1.260 O2 N1 #12 O3 32 45 32 0 124.658 128.036 -3.378 0.376 1.467 C5 N2 #13 O4 1 45 32 0 118.362 118.182 0.180 0.001 1.260 C5 N2 #13 O5 1 45 32 0 116.385 118.182 -1.797 0.090 1.260 O4 N2 #13 O5 32 45 32 0 125.180 128.036 -2.856 0.267 1.467 C6 N3 #14 O6 1 45 32 0 117.169 118.182 -1.013 0.029 1.260 C6 N3 #14 O7 1 45 32 0 118.516 118.182 0.334 0.003 1.260 O6 N3 #14 O7 32 45 32 0 124.118 128.036 -3.918 0.507 1.467 TOTAL ANGLE STRAIN ENERGY = 8.3231 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 1 3 1 0 116.866 -1.150 0.040 -0.041 0.358 C6 C1 #3 C2 1 3 1 0 116.866 -1.150 0.039 -0.041 0.358 C2 C1 #3 O1 1 3 7 0 120.745 -3.665 0.040 -0.057 0.154 O1 C1 #3 C2 7 3 1 0 120.745 -3.665 0.010 -0.075 0.856 C6 C1 #3 O1 1 3 7 0 122.034 -2.376 0.039 -0.036 0.154 O1 C1 #3 C6 7 3 1 0 122.034 -2.376 0.010 -0.049 0.856 C1 C2 #4 C3 3 1 2 0 112.256 7.427 0.040 0.016 0.022 C3 C2 #4 C1 2 1 3 0 112.256 7.427 0.050 0.192 0.206 C1 C2 #4 C7 3 1 1 0 108.180 0.663 0.040 0.006 0.092 C7 C2 #4 C1 1 1 3 0 108.180 0.663 0.034 0.012 0.211 C1 C2 #4 N1 3 1 45 0 104.963 0.682 0.040 0.021 0.300 N1 C2 #4 C1 45 1 3 0 104.963 0.682 0.056 0.029 0.300 C3 C2 #4 C7 2 1 1 0 113.518 4.073 0.050 0.100 0.197 C7 C2 #4 C3 1 1 2 0 113.518 4.073 0.034 0.047 0.136 C3 C2 #4 N1 2 1 45 0 108.123 4.145 0.050 0.156 0.300 N1 C2 #4 C3 45 1 2 0 108.123 4.145 0.056 0.176 0.300 C7 C2 #4 N1 1 1 45 0 109.435 4.407 0.034 0.111 0.300 N1 C2 #4 C7 45 1 1 0 109.435 4.407 0.056 0.187 0.300 BR1 C3 #5 C2 13 2 1 0 113.383 -2.012 0.049 -0.124 0.500 C2 C3 #5 BR1 1 2 13 0 113.383 -2.012 0.050 -0.076 0.300 BR1 C3 #5 C4 13 2 2 0 122.225 -0.492 0.049 -0.030 0.500 C4 C3 #5 BR1 2 2 13 0 122.225 -0.492 0.026 -0.010 0.300 C2 C3 #5 C4 1 2 2 0 124.392 2.251 0.050 0.057 0.203 C4 C3 #5 C2 2 2 1 0 124.392 2.251 0.026 0.031 0.207 BR2 C4 #6 C3 13 2 2 0 121.489 -1.228 0.045 -0.069 0.500 C3 C4 #6 BR2 2 2 13 0 121.489 -1.228 0.026 -0.024 0.300 BR2 C4 #6 C5 13 2 1 0 115.115 -0.280 0.045 -0.016 0.500 C5 C4 #6 BR2 1 2 13 0 115.115 -0.280 0.074 -0.016 0.300 C3 C4 #6 C5 2 2 1 0 123.397 1.256 0.026 0.017 0.207 C5 C4 #6 C3 1 2 2 0 123.397 1.256 0.074 0.047 0.203 C4 C5 #7 C6 2 1 1 0 109.428 -0.017 0.074 -0.001 0.197 C6 C5 #7 C4 1 1 2 0 109.428 -0.017 0.051 0.000 0.136 C4 C5 #7 C8 2 1 1 0 113.358 3.913 0.074 0.143 0.197 C8 C5 #7 C4 1 1 2 0 113.358 3.913 0.049 0.066 0.136 C4 C5 #7 N2 2 1 45 0 103.698 -0.280 0.074 -0.016 0.300 N2 C5 #7 C4 45 1 2 0 103.698 -0.280 0.065 -0.014 0.300 C6 C5 #7 C8 1 1 1 0 110.494 0.886 0.051 0.023 0.206 C8 C5 #7 C6 1 1 1 0 110.494 0.886 0.049 0.023 0.206 C6 C5 #7 N2 1 1 45 0 110.909 5.881 0.051 0.227 0.300 N2 C5 #7 C6 45 1 1 0 110.909 5.881 0.065 0.287 0.300 C8 C5 #7 N2 1 1 45 0 108.774 3.746 0.049 0.139 0.300 N2 C5 #7 C8 45 1 1 0 108.774 3.746 0.065 0.183 0.300 C1 C6 #8 C5 3 1 1 0 112.066 4.549 0.039 0.041 0.092 C5 C6 #8 C1 1 1 3 0 112.066 4.549 0.051 0.123 0.211 C1 C6 #8 C9 3 1 1 0 108.298 0.781 0.039 0.007 0.092 C9 C6 #8 C1 1 1 3 0 108.298 0.781 0.047 0.019 0.211 C1 C6 #8 N3 3 1 45 0 107.037 2.756 0.039 0.082 0.300 N3 C6 #8 C1 45 1 3 0 107.037 2.756 0.052 0.107 0.300 C5 C6 #8 C9 1 1 1 0 111.402 1.794 0.051 0.047 0.206 C9 C6 #8 C5 1 1 1 0 111.402 1.794 0.047 0.044 0.206 C5 C6 #8 N3 1 1 45 0 112.644 7.616 0.051 0.294 0.300 N3 C6 #8 C5 45 1 1 0 112.644 7.616 0.052 0.297 0.300 C9 C6 #8 N3 1 1 45 0 105.015 -0.013 0.047 0.000 0.300 N3 C6 #8 C9 45 1 1 0 105.015 -0.013 0.052 -0.001 0.300 C2 C7 #9 H1 1 1 5 0 111.636 1.087 0.034 0.021 0.227 H1 C7 #9 C2 5 1 1 0 111.636 1.087 0.002 0.000 0.070 C2 C7 #9 H2 1 1 5 0 111.537 0.988 0.034 0.019 0.227 H2 C7 #9 C2 5 1 1 0 111.537 0.988 0.004 0.001 0.070 C2 C7 #9 H3 1 1 5 0 112.781 2.232 0.034 0.043 0.227 H3 C7 #9 C2 5 1 1 0 112.781 2.232 0.003 0.001 0.070 H1 C7 #9 H2 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115 H2 C7 #9 H1 5 1 5 0 106.736 -2.100 0.004 -0.003 0.115 H1 C7 #9 H3 5 1 5 0 106.881 -1.955 0.002 -0.001 0.115 H3 C7 #9 H1 5 1 5 0 106.881 -1.955 0.003 -0.002 0.115 H2 C7 #9 H3 5 1 5 0 106.913 -1.923 0.004 -0.002 0.115 H3 C7 #9 H2 5 1 5 0 106.913 -1.923 0.003 -0.002 0.115 C5 C8 #10 H4 1 1 5 0 113.559 3.010 0.049 0.084 0.227 H4 C8 #10 C5 5 1 1 0 113.559 3.010 0.003 0.001 0.070 C5 C8 #10 H5 1 1 5 0 112.378 1.829 0.049 0.051 0.227 H5 C8 #10 C5 5 1 1 0 112.378 1.829 0.001 0.000 0.070 C5 C8 #10 H6 1 1 5 0 111.255 0.706 0.049 0.020 0.227 H6 C8 #10 C5 5 1 1 0 111.255 0.706 0.003 0.000 0.070 H4 C8 #10 H5 5 1 5 0 105.446 -3.390 0.003 -0.003 0.115 H5 C8 #10 H4 5 1 5 0 105.446 -3.390 0.001 -0.001 0.115 H4 C8 #10 H6 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115 H6 C8 #10 H4 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115 H5 C8 #10 H6 5 1 5 0 107.229 -1.607 0.001 -0.001 0.115 H6 C8 #10 H5 5 1 5 0 107.229 -1.607 0.003 -0.001 0.115 C6 C9 #11 H7 1 1 5 0 112.202 1.653 0.047 0.044 0.227 H7 C9 #11 C6 5 1 1 0 112.202 1.653 0.002 0.000 0.070 C6 C9 #11 H8 1 1 5 0 111.963 1.414 0.047 0.038 0.227 H8 C9 #11 C6 5 1 1 0 111.963 1.414 0.004 0.001 0.070 C6 C9 #11 H9 1 1 5 0 111.596 1.047 0.047 0.028 0.227 H9 C9 #11 C6 5 1 1 0 111.596 1.047 0.004 0.001 0.070 H7 C9 #11 H8 5 1 5 0 107.017 -1.819 0.002 -0.001 0.115 H8 C9 #11 H7 5 1 5 0 107.017 -1.819 0.004 -0.002 0.115 H7 C9 #11 H9 5 1 5 0 106.708 -2.128 0.002 -0.001 0.115 H9 C9 #11 H7 5 1 5 0 106.708 -2.128 0.004 -0.003 0.115 H8 C9 #11 H9 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115 H9 C9 #11 H8 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115 C2 N1 #12 O2 1 45 32 0 117.222 -0.960 0.056 -0.041 0.300 O2 N1 #12 C2 32 45 1 0 117.222 -0.960 0.005 -0.004 0.300 C2 N1 #12 O3 1 45 32 0 118.093 -0.089 0.056 -0.004 0.300 O3 N1 #12 C2 32 45 1 0 118.093 -0.089 0.006 0.000 0.300 O2 N1 #12 O3 32 45 32 0 124.658 -3.378 0.005 -0.013 0.300 O3 N1 #12 O2 32 45 32 0 124.658 -3.378 0.006 -0.015 0.300 C5 N2 #13 O4 1 45 32 0 118.362 0.180 0.065 0.009 0.300 O4 N2 #13 C5 32 45 1 0 118.362 0.180 0.003 0.000 0.300 C5 N2 #13 O5 1 45 32 0 116.385 -1.797 0.065 -0.088 0.300 O5 N2 #13 C5 32 45 1 0 116.385 -1.797 0.002 -0.003 0.300 O4 N2 #13 O5 32 45 32 0 125.180 -2.856 0.003 -0.006 0.300 O5 N2 #13 O4 32 45 32 0 125.180 -2.856 0.002 -0.004 0.300 C6 N3 #14 O6 1 45 32 0 117.169 -1.013 0.052 -0.039 0.300 O6 N3 #14 C6 32 45 1 0 117.169 -1.013 0.005 -0.004 0.300 C6 N3 #14 O7 1 45 32 0 118.516 0.334 0.052 0.013 0.300 O7 N3 #14 C6 32 45 1 0 118.516 0.334 0.001 0.000 0.300 O6 N3 #14 O7 32 45 32 0 124.118 -3.918 0.005 -0.015 0.300 O7 N3 #14 O6 32 45 32 0 124.118 -3.918 0.001 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 2.7707 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #15 1 3 1 7 -5.758 0.106 0.146 C2 C1 O1 C6 #8 1 3 7 1 5.977 0.114 0.146 C6 C1 O1 C2 #4 1 3 7 1 -6.060 0.118 0.146 BR1 C3 C2 C4 #6 13 2 1 2 -0.077 0.000 0.020 BR1 C3 C4 C2 #4 13 2 2 1 0.083 0.000 0.020 C2 C3 C4 BR1 #1 1 2 2 13 -0.085 0.000 0.020 BR2 C4 C3 C5 #7 13 2 2 1 0.094 0.000 0.020 BR2 C4 C5 C3 #5 13 2 1 2 -0.088 0.000 0.020 C3 C4 C5 BR2 #2 2 2 1 13 0.096 0.000 0.020 C2 N1 O2 O3 #17 1 45 32 32 1.585 0.008 0.150 C2 N1 O3 O2 #16 1 45 32 32 -1.598 0.008 0.150 O2 N1 O3 C2 #4 32 45 32 1 1.713 0.010 0.150 C5 N2 O4 O5 #19 1 45 32 32 2.631 0.023 0.150 C5 N2 O5 O4 #18 1 45 32 32 -2.584 0.022 0.150 O4 N2 O5 C5 #7 32 45 32 1 2.832 0.026 0.150 C6 N3 O6 O7 #21 1 45 32 32 4.299 0.061 0.150 C6 N3 O7 O6 #20 1 45 32 32 -4.353 0.062 0.150 O6 N3 O7 C6 #8 32 45 32 1 4.620 0.070 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6287 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C3 #5 C2 #4 C1 13 2 1 3 0 -179.140 0.000 0.000 0.000 0.000 BR1 C3 #5 C2 #4 C7 13 2 1 1 0 -56.065 0.000 0.000 0.000 0.000 BR1 C3 #5 C2 #4 N1 13 2 1 45 0 65.553 0.000 0.000 0.000 0.000 BR1 C3 #5 C4 #6 BR2 13 2 2 13 0 -3.008 0.033 0.000 12.000 0.000 BR1 C3 #5 C4 #6 C5 13 2 2 1 0 176.879 0.036 0.000 12.000 0.000 BR2 C4 #6 C3 #5 C2 13 2 2 1 0 176.891 0.035 0.000 12.000 0.000 BR2 C4 #6 C5 #7 C6 13 2 1 1 0 158.428 0.000 0.000 0.000 0.000 BR2 C4 #6 C5 #7 C8 13 2 1 1 0 34.600 0.000 0.000 0.000 0.000 BR2 C4 #6 C5 #7 N2 13 2 1 45 0 -83.181 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 3 1 2 2 0 0.953 -1.004 -0.577 -0.482 -0.427 C1 C2 #4 C7 #9 H1 3 1 1 5 0 76.092 -0.104 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H2 3 1 1 5 0 -43.221 -0.194 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H3 3 1 1 5 0 -163.550 -0.001 -0.256 0.058 0.000 C1 C2 #4 N1 #12 O2 3 1 45 32 0 -77.847 0.020 0.000 0.000 0.100 C1 C2 #4 N1 #12 O3 3 1 45 32 0 103.949 0.083 0.000 0.000 0.100 C1 C6 #8 C5 #7 C4 3 1 1 2 0 47.443 0.031 0.000 0.000 0.300 C1 C6 #8 C5 #7 C8 3 1 1 1 0 172.939 0.003 0.066 -0.156 0.143 C1 C6 #8 C5 #7 N2 3 1 1 45 0 -66.358 0.008 0.000 0.000 0.300 C1 C6 #8 C9 #11 H7 3 1 1 5 0 -78.229 -0.099 -0.256 0.058 0.000 C1 C6 #8 C9 #11 H8 3 1 1 5 0 161.411 -0.001 -0.256 0.058 0.000 C1 C6 #8 C9 #11 H9 3 1 1 5 0 41.474 -0.198 -0.256 0.058 0.000 C1 C6 #8 N3 #14 O6 3 1 45 32 0 -73.899 0.013 0.000 0.000 0.100 C1 C6 #8 N3 #14 O7 3 1 45 32 0 110.995 0.095 0.000 0.000 0.100 C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.492 0.212 0.103 0.177 0.545 C2 C1 #3 C6 #8 C9 1 3 1 1 0 69.790 0.260 0.103 0.177 0.545 C2 C1 #3 C6 #8 N3 1 3 1 45 0 -177.460 0.002 0.000 0.000 0.550 C2 C3 #5 C4 #6 C5 1 2 2 1 0 -3.221 -0.365 -0.403 12.000 0.000 C3 C2 #4 C1 #3 C6 2 1 3 1 0 27.705 0.308 0.000 0.000 0.550 C3 C2 #4 C1 #3 O1 2 1 3 7 0 -158.998 0.143 -0.758 0.112 0.563 C3 C2 #4 C7 #9 H1 2 1 1 5 0 -49.194 0.041 0.321 -0.411 0.144 C3 C2 #4 C7 #9 H2 2 1 1 5 0 -168.507 0.000 0.321 -0.411 0.144 C3 C2 #4 C7 #9 H3 2 1 1 5 0 71.164 -0.144 0.321 -0.411 0.144 C3 C2 #4 N1 #12 O2 2 1 45 32 0 42.151 0.020 0.000 0.000 0.100 C3 C2 #4 N1 #12 O3 2 1 45 32 0 -136.053 0.083 0.000 0.000 0.100 C3 C4 #6 C5 #7 C6 2 2 1 1 0 -21.466 -0.891 -0.494 0.274 -0.630 C3 C4 #6 C5 #7 C8 2 2 1 1 0 -145.294 -0.347 -0.494 0.274 -0.630 C3 C4 #6 C5 #7 N2 2 2 1 45 0 96.925 -0.440 0.000 0.000 -0.650 C4 C3 #5 C2 #4 C7 2 2 1 1 0 124.028 -0.544 -0.494 0.274 -0.630 C4 C3 #5 C2 #4 N1 2 2 1 45 0 -114.354 -0.636 0.000 0.000 -0.650 C4 C5 #7 C6 #8 C9 2 1 1 1 0 -74.074 0.293 -0.295 0.438 0.584 C4 C5 #7 C6 #8 N3 2 1 1 45 0 168.216 0.028 0.000 0.000 0.300 C4 C5 #7 C8 #10 H4 2 1 1 5 0 -65.926 -0.113 0.321 -0.411 0.144 C4 C5 #7 C8 #10 H5 2 1 1 5 0 174.487 0.000 0.321 -0.411 0.144 C4 C5 #7 C8 #10 H6 2 1 1 5 0 54.232 -0.013 0.321 -0.411 0.144 C4 C5 #7 N2 #13 O4 2 1 45 32 0 98.436 0.071 0.000 0.000 0.100 C4 C5 #7 N2 #13 O5 2 1 45 32 0 -78.627 0.022 0.000 0.000 0.100 C5 C6 #8 C1 #3 O1 1 1 3 7 0 133.304 0.490 0.825 0.139 0.325 C5 C6 #8 C9 #11 H7 1 1 1 5 0 45.453 0.260 0.639 -0.630 0.264 C5 C6 #8 C9 #11 H8 1 1 1 5 0 -74.906 -0.146 0.639 -0.630 0.264 C5 C6 #8 C9 #11 H9 1 1 1 5 0 165.156 0.007 0.639 -0.630 0.264 C5 C6 #8 N3 #14 O6 1 1 45 32 0 162.489 0.020 0.000 0.000 0.100 C5 C6 #8 N3 #14 O7 1 1 45 32 0 -12.617 0.089 0.000 0.000 0.100 C6 C1 #3 C2 #4 C7 1 3 1 1 0 -98.323 0.605 0.103 0.177 0.545 C6 C1 #3 C2 #4 N1 1 3 1 45 0 144.916 0.347 0.000 0.000 0.550 C6 C5 #7 C8 #10 H4 1 1 1 5 0 170.829 0.003 0.639 -0.630 0.264 C6 C5 #7 C8 #10 H5 1 1 1 5 0 51.242 0.150 0.639 -0.630 0.264 C6 C5 #7 C8 #10 H6 1 1 1 5 0 -69.013 -0.101 0.639 -0.630 0.264 C6 C5 #7 N2 #13 O4 1 1 45 32 0 -144.201 0.065 0.000 0.000 0.100 C6 C5 #7 N2 #13 O5 1 1 45 32 0 38.736 0.028 0.000 0.000 0.100 C7 C2 #4 C1 #3 O1 1 1 3 7 0 74.973 0.697 0.825 0.139 0.325 C7 C2 #4 N1 #12 O2 1 1 45 32 0 166.256 0.012 0.000 0.000 0.100 C7 C2 #4 N1 #12 O3 1 1 45 32 0 -11.948 0.091 0.000 0.000 0.100 C8 C5 #7 C6 #8 C9 1 1 1 1 0 51.422 0.516 0.103 0.681 0.332 C8 C5 #7 C6 #8 N3 1 1 1 45 0 -66.287 0.008 0.000 0.000 0.300 C8 C5 #7 N2 #13 O4 1 1 45 32 0 -22.485 0.069 0.000 0.000 0.100 C8 C5 #7 N2 #13 O5 1 1 45 32 0 160.452 0.024 0.000 0.000 0.100 C9 C6 #8 C1 #3 O1 1 1 3 7 0 -103.414 0.716 0.825 0.139 0.325 C9 C6 #8 C5 #7 N2 1 1 1 45 0 172.126 0.013 0.000 0.000 0.300 C9 C6 #8 N3 #14 O6 1 1 45 32 0 41.072 0.023 0.000 0.000 0.100 C9 C6 #8 N3 #14 O7 1 1 45 32 0 -134.034 0.087 0.000 0.000 0.100 N1 C2 #4 C1 #3 O1 45 1 3 7 0 -41.788 0.262 0.000 0.400 0.400 N1 C2 #4 C7 #9 H1 45 1 1 5 0 -170.077 0.020 0.000 0.000 0.300 N1 C2 #4 C7 #9 H2 45 1 1 5 0 70.610 0.023 0.000 0.000 0.300 N1 C2 #4 C7 #9 H3 45 1 1 5 0 -49.718 0.021 0.000 0.000 0.300 N2 C5 #7 C6 #8 N3 45 1 1 45 0 54.416 0.006 0.000 0.000 0.300 N2 C5 #7 C8 #10 H4 45 1 1 5 0 48.861 0.025 0.000 0.000 0.300 N2 C5 #7 C8 #10 H5 45 1 1 5 0 -70.727 0.023 0.000 0.000 0.300 N2 C5 #7 C8 #10 H6 45 1 1 5 0 169.019 0.024 0.000 0.000 0.300 N3 C6 #8 C1 #3 O1 45 1 3 7 0 9.337 0.387 0.000 0.400 0.400 N3 C6 #8 C9 #11 H7 45 1 1 5 0 167.679 0.030 0.000 0.000 0.300 N3 C6 #8 C9 #11 H8 45 1 1 5 0 47.320 0.032 0.000 0.000 0.300 N3 C6 #8 C9 #11 H9 45 1 1 5 0 -72.617 0.032 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = 1.7046 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.166 52.237 120.979 -68.742 -119.895 0.492 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS BR2 #2 BR1 #1 3.367 3.672 7.657 -3.984 0.882 4.332 0.389 C1 #3 BR1 #1 4.270 -0.154 0.118 -0.271 -2.841 4.175 0.157 C1 #3 BR2 #2 4.791 -0.101 0.026 -0.127 -3.380 4.175 0.157 C2 #4 BR2 #2 4.319 -0.147 0.095 -0.243 -2.755 4.157 0.156 C4 #6 C1 #3 2.895 2.122 3.378 -1.257 -1.068 4.095 0.067 C5 #7 BR1 #1 4.346 -0.145 0.088 -0.233 -2.358 4.157 0.156 C5 #7 C2 #4 3.082 0.576 1.241 -0.664 13.222 3.938 0.068 C6 #8 BR1 #1 4.752 -0.102 0.027 -0.129 -2.291 4.157 0.156 C6 #8 BR2 #2 4.256 -0.152 0.115 -0.267 -1.916 4.157 0.156 C6 #8 C3 #5 2.883 2.095 3.339 -1.244 -0.721 4.075 0.067 C7 #9 BR1 #1 3.273 1.203 2.670 -1.468 0.000 4.157 0.156 C7 #9 C4 #6 3.678 -0.020 0.239 -0.260 0.000 4.075 0.067 C7 #9 C5 #7 4.226 -0.058 0.027 -0.085 0.000 3.938 0.068 C7 #9 C6 #8 3.451 0.027 0.347 -0.320 0.000 3.938 0.068 C8 #10 BR2 #2 3.135 2.257 4.195 -1.938 0.000 4.157 0.156 C8 #10 C1 #3 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068 C8 #10 C2 #4 4.491 -0.045 0.012 -0.057 0.000 3.938 0.068 C8 #10 C3 #5 3.812 -0.051 0.154 -0.206 0.000 4.075 0.067 C9 #11 BR1 #1 4.969 -0.081 0.015 -0.096 0.000 4.157 0.156 C9 #11 BR2 #2 4.669 -0.111 0.034 -0.145 0.000 4.157 0.156 C9 #11 C2 #4 3.164 0.374 0.936 -0.562 0.000 3.938 0.068 C9 #11 C3 #5 3.375 0.202 0.655 -0.453 0.000 4.075 0.067 C9 #11 C4 #6 3.174 0.609 1.282 -0.673 0.000 4.075 0.067 C9 #11 C7 #9 3.338 0.114 0.511 -0.397 0.000 3.938 0.068 C9 #11 C8 #10 2.954 1.051 1.922 -0.871 0.000 3.938 0.068 N1 #12 BR1 #1 3.274 1.441 3.066 -1.625 -6.592 4.193 0.163 N1 #12 BR2 #2 5.101 -0.077 0.012 -0.090 -5.671 4.193 0.163 N1 #12 C4 #6 3.529 0.080 0.456 -0.376 -1.569 4.115 0.069 N1 #12 C5 #7 4.096 -0.068 0.049 -0.116 24.242 3.984 0.070 N1 #12 C6 #8 3.776 -0.061 0.138 -0.198 15.683 3.984 0.070 N1 #12 C9 #11 4.609 -0.043 0.010 -0.054 0.000 3.984 0.070 N2 #13 BR1 #1 5.001 -0.086 0.016 -0.102 -5.784 4.193 0.163 N2 #13 BR2 #2 3.469 0.508 1.627 -1.119 -6.227 4.193 0.163 N2 #13 C1 #3 3.109 0.676 1.399 -0.723 28.248 4.006 0.070 N2 #13 C2 #4 3.723 -0.053 0.164 -0.217 30.931 3.984 0.070 N2 #13 C3 #5 3.328 0.338 0.887 -0.549 -1.663 4.115 0.069 N2 #13 C9 #11 3.936 -0.070 0.082 -0.151 0.000 3.984 0.070 N2 #13 N1 #12 4.209 -0.067 0.041 -0.108 49.871 4.028 0.072 N3 #14 C2 #4 3.893 -0.069 0.094 -0.162 22.199 3.984 0.070 N3 #14 C3 #5 4.356 -0.062 0.033 -0.095 -1.700 4.115 0.069 N3 #14 C4 #6 3.914 -0.062 0.130 -0.192 -1.417 4.115 0.069 N3 #14 C8 #10 3.119 0.593 1.276 -0.684 0.000 3.984 0.070 N3 #14 N2 #13 3.000 1.234 2.207 -0.973 52.241 4.028 0.072 O1 #15 C3 #5 3.667 -0.048 0.139 -0.187 1.077 3.916 0.061 O1 #15 C4 #6 4.080 -0.057 0.036 -0.093 1.292 3.916 0.061 O1 #15 C5 #7 3.595 -0.062 0.113 -0.174 -14.739 3.747 0.067 O1 #15 C7 #9 3.073 0.248 0.730 -0.482 0.000 3.747 0.067 O1 #15 C9 #11 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067 O1 #15 N1 #12 2.743 1.703 2.816 -1.113 -40.647 3.805 0.067 O1 #15 N2 #13 3.824 -0.067 0.063 -0.130 -39.077 3.805 0.067 O1 #15 N3 #14 2.674 2.272 3.581 -1.309 -41.678 3.805 0.067 O2 #16 BR1 #1 3.529 0.083 0.804 -0.721 5.307 4.049 0.147 O2 #16 BR2 #2 4.835 -0.077 0.014 -0.092 3.888 4.049 0.147 O2 #16 C1 #3 2.993 0.577 1.244 -0.668 -19.066 3.823 0.068 O2 #16 C3 #5 2.758 2.370 3.688 -1.318 1.301 3.955 0.064 O2 #16 C4 #6 3.492 0.012 0.301 -0.290 1.375 3.955 0.064 O2 #16 C5 #7 4.046 -0.061 0.030 -0.091 -15.953 3.795 0.069 O2 #16 C6 #8 4.105 -0.058 0.025 -0.082 -12.518 3.795 0.069 O2 #16 C7 #9 3.644 -0.064 0.116 -0.180 0.000 3.795 0.069 O2 #16 N2 #13 3.744 -0.068 0.100 -0.168 -36.404 3.850 0.070 O2 #16 O1 #15 3.320 -0.057 0.182 -0.239 29.205 3.559 0.076 O3 #17 BR1 #1 3.929 -0.143 0.216 -0.359 4.774 4.049 0.147 O3 #17 C1 #3 3.239 0.117 0.518 -0.401 -17.640 3.823 0.068 O3 #17 C3 #5 3.514 0.002 0.280 -0.278 1.025 3.955 0.064 O3 #17 C7 #9 2.670 2.308 3.644 -1.337 0.000 3.795 0.069 O3 #17 O1 #15 3.213 -0.024 0.271 -0.295 30.161 3.559 0.076 O4 #18 BR2 #2 3.588 0.013 0.660 -0.647 5.221 4.049 0.147 O4 #18 C1 #3 4.337 -0.046 0.013 -0.060 -17.634 3.823 0.068 O4 #18 C3 #5 4.283 -0.053 0.023 -0.076 1.124 3.955 0.064 O4 #18 C4 #6 3.194 0.324 0.840 -0.516 1.126 3.955 0.064 O4 #18 C6 #8 3.619 -0.062 0.126 -0.188 -10.630 3.795 0.069 O4 #18 C8 #10 2.707 1.983 3.209 -1.226 0.000 3.795 0.069 O4 #18 N3 #14 3.864 -0.070 0.067 -0.137 -35.282 3.850 0.070 O5 #19 BR2 #2 4.281 -0.133 0.072 -0.204 4.385 4.049 0.147 O5 #19 C1 #3 2.747 1.797 2.953 -1.155 -27.654 3.823 0.068 O5 #19 C2 #4 3.400 -0.011 0.271 -0.282 -21.992 3.795 0.069 O5 #19 C3 #5 3.411 0.060 0.397 -0.337 1.407 3.955 0.064 O5 #19 C4 #6 2.985 0.923 1.719 -0.796 1.203 3.955 0.064 O5 #19 C6 #8 2.803 1.311 2.292 -0.982 -13.675 3.795 0.069 O5 #19 C8 #10 3.634 -0.064 0.120 -0.183 0.000 3.795 0.069 O5 #19 C9 #11 4.329 -0.046 0.012 -0.058 0.000 3.795 0.069 O5 #19 N1 #12 3.491 -0.027 0.238 -0.265 -39.001 3.850 0.070 O5 #19 N3 #14 3.136 0.299 0.829 -0.530 -43.343 3.850 0.070 O5 #19 O1 #15 3.166 -0.001 0.324 -0.325 30.600 3.559 0.076 O5 #19 O2 #16 2.916 0.402 1.023 -0.621 30.274 3.620 0.076 O6 #20 C1 #3 2.990 0.584 1.256 -0.671 -19.082 3.823 0.068 O6 #20 C5 #7 3.686 -0.067 0.100 -0.167 -13.119 3.795 0.069 O6 #20 C8 #10 4.119 -0.057 0.024 -0.081 0.000 3.795 0.069 O6 #20 C9 #11 2.688 2.146 3.427 -1.282 0.000 3.795 0.069 O6 #20 N2 #13 4.225 -0.055 0.021 -0.076 -32.302 3.850 0.070 O6 #20 O1 #15 2.865 0.405 1.025 -0.620 33.767 3.559 0.076 O7 #21 C1 #3 3.325 0.043 0.381 -0.339 -17.190 3.823 0.068 O7 #21 C4 #6 4.257 -0.055 0.025 -0.079 1.131 3.955 0.064 O7 #21 C5 #7 2.758 1.596 2.684 -1.088 -17.454 3.795 0.069 O7 #21 C8 #10 3.068 0.340 0.889 -0.549 0.000 3.795 0.069 O7 #21 C9 #11 3.473 -0.037 0.209 -0.246 0.000 3.795 0.069 O7 #21 N2 #13 2.647 2.993 4.563 -1.570 -51.205 3.850 0.070 O7 #21 O1 #15 3.503 -0.075 0.093 -0.168 27.702 3.559 0.076 O7 #21 O4 #18 3.200 0.012 0.353 -0.341 27.633 3.620 0.076 O7 #21 O5 #19 2.901 0.439 1.081 -0.642 30.425 3.620 0.076 H1 #22 BR1 #1 3.478 -0.004 0.227 -0.231 0.000 3.900 0.055 H1 #22 C1 #3 2.883 0.187 0.433 -0.246 0.000 3.633 0.027 H1 #22 C3 #5 2.771 0.534 0.909 -0.375 0.000 3.793 0.025 H1 #22 C4 #6 3.643 -0.023 0.041 -0.064 0.000 3.793 0.025 H1 #22 C6 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H1 #22 C9 #11 2.794 0.270 0.560 -0.290 0.000 3.599 0.028 H1 #22 N1 #12 3.475 -0.024 0.055 -0.079 0.000 3.667 0.028 H2 #23 BR1 #1 4.329 -0.041 0.014 -0.055 0.000 3.900 0.055 H2 #23 C1 #3 2.620 0.696 1.150 -0.455 0.000 3.633 0.027 H2 #23 C3 #5 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025 H2 #23 C6 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028 H2 #23 C9 #11 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028 H2 #23 N1 #12 2.862 0.247 0.524 -0.277 0.000 3.667 0.028 H2 #23 O1 #15 2.759 0.076 0.298 -0.223 0.000 3.280 0.036 H2 #23 O3 #17 2.702 0.195 0.483 -0.288 0.000 3.368 0.034 H3 #24 BR1 #1 2.974 0.681 1.316 -0.634 0.000 3.900 0.055 H3 #24 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027 H3 #24 C3 #5 2.953 0.226 0.476 -0.249 0.000 3.793 0.025 H3 #24 N1 #12 2.714 0.513 0.903 -0.389 0.000 3.667 0.028 H3 #24 O3 #17 2.580 0.403 0.791 -0.388 0.000 3.368 0.034 H4 #25 BR2 #2 2.837 1.253 2.112 -0.859 0.000 3.900 0.055 H4 #25 C4 #6 2.950 0.230 0.481 -0.251 0.000 3.793 0.025 H4 #25 C6 #8 3.535 -0.028 0.035 -0.063 0.000 3.599 0.028 H4 #25 N2 #13 2.725 0.486 0.865 -0.379 0.000 3.667 0.028 H4 #25 O4 #18 2.436 0.842 1.401 -0.560 0.000 3.368 0.034 H5 #26 BR2 #2 4.208 -0.046 0.020 -0.067 0.000 3.900 0.055 H5 #26 C4 #6 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025 H5 #26 C6 #8 2.767 0.311 0.620 -0.309 0.000 3.599 0.028 H5 #26 C9 #11 3.163 0.009 0.139 -0.130 0.000 3.599 0.028 H5 #26 N2 #13 2.880 0.224 0.490 -0.266 0.000 3.667 0.028 H5 #26 N3 #14 2.749 0.434 0.792 -0.358 0.000 3.667 0.028 H5 #26 O4 #18 2.972 0.007 0.163 -0.156 0.000 3.368 0.034 H5 #26 O6 #20 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034 H5 #26 O7 #21 2.488 0.651 1.140 -0.489 0.000 3.368 0.034 H6 #27 BR2 #2 3.215 0.184 0.569 -0.385 0.000 3.900 0.055 H6 #27 C3 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025 H6 #27 C4 #6 2.827 0.416 0.746 -0.330 0.000 3.793 0.025 H6 #27 C6 #8 2.891 0.155 0.387 -0.233 0.000 3.599 0.028 H6 #27 C9 #11 2.691 0.456 0.825 -0.369 0.000 3.599 0.028 H6 #27 N2 #13 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028 H6 #27 N3 #14 3.632 -0.028 0.031 -0.059 0.000 3.667 0.028 H7 #28 BR1 #1 4.233 -0.045 0.019 -0.064 0.000 3.900 0.055 H7 #28 BR2 #2 4.106 -0.050 0.028 -0.078 0.000 3.900 0.055 H7 #28 C1 #3 2.922 0.149 0.374 -0.226 0.000 3.633 0.027 H7 #28 C2 #4 3.036 0.054 0.224 -0.170 0.000 3.599 0.028 H7 #28 C3 #5 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H7 #28 C4 #6 2.807 0.454 0.799 -0.345 0.000 3.793 0.025 H7 #28 C5 #7 2.740 0.356 0.685 -0.328 0.000 3.599 0.028 H7 #28 C7 #9 3.054 0.046 0.210 -0.163 0.000 3.599 0.028 H7 #28 C8 #10 3.088 0.032 0.184 -0.152 0.000 3.599 0.028 H7 #28 N3 #14 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028 H7 #28 H1 #22 2.304 0.210 0.434 -0.224 0.000 2.970 0.022 H7 #28 H6 #27 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H8 #29 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027 H8 #29 C4 #6 3.813 -0.025 0.023 -0.048 0.000 3.793 0.025 H8 #29 C5 #7 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H8 #29 C8 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H8 #29 N3 #14 2.600 0.850 1.361 -0.511 0.000 3.667 0.028 H8 #29 O6 #20 2.736 0.156 0.422 -0.266 0.000 3.368 0.034 H8 #29 O7 #21 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034 H8 #29 H5 #26 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H8 #29 H6 #27 2.372 0.132 0.317 -0.186 0.000 2.970 0.022 H9 #30 C1 #3 2.624 0.683 1.134 -0.450 0.000 3.633 0.027 H9 #30 C2 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028 H9 #30 C3 #5 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025 H9 #30 C4 #6 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025 H9 #30 C5 #7 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #30 C7 #9 3.083 0.034 0.188 -0.154 0.000 3.599 0.028 H9 #30 N3 #14 2.807 0.328 0.641 -0.314 0.000 3.667 0.028 H9 #30 O1 #15 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036 H9 #30 O6 #20 2.588 0.384 0.763 -0.380 0.000 3.368 0.034 H9 #30 H1 #22 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 H9 #30 H2 #23 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAVXED RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5 H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5 H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066 C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138 C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836 N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -64.35191 Bond Stretching 8.87429 Angle Bending 11.24041 Out-of-Plane Bending 0.64756 Stretch-Bend 2.90158 Bond Torsion Rotatable Bonds 6.53776 Ring Bonds 2.75918 Total Torsion 9.29694 Nonbonded vdW Repulsion 123.56059 vdW Attraction -69.99260 Net vdW 53.56799 Electrostatic -150.88067 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 1 0 1.543 1.492 0.051 0.713 4.190 C1 #1 C6 #6 3 1 0 1.540 1.492 0.048 0.632 4.190 C1 #1 O1 #15 3 7 0 1.237 1.222 0.015 0.199 12.950 C2 #2 C3 #3 1 2 0 1.536 1.482 0.054 0.867 4.539 C2 #2 C7 #7 1 1 0 1.542 1.508 0.034 0.327 4.258 C2 #2 N1 #11 1 45 0 1.549 1.480 0.069 1.163 3.844 C3 #3 C4 #4 2 2 0 1.356 1.333 0.023 0.333 9.505 C3 #3 C8 #8 2 1 0 1.521 1.482 0.039 0.457 4.539 C4 #4 C5 #5 2 1 0 1.519 1.482 0.037 0.413 4.539 C4 #4 N2 #12 2 45 0 1.450 1.430 0.020 0.131 4.725 C5 #5 C6 #6 1 1 0 1.560 1.508 0.052 0.748 4.258 C5 #5 C9 #9 1 1 0 1.561 1.508 0.053 0.775 4.258 C5 #5 N3 #13 1 45 0 1.541 1.480 0.061 0.900 3.844 C6 #6 C10 #10 1 1 0 1.554 1.508 0.046 0.590 4.258 C6 #6 N4 #14 1 45 0 1.527 1.480 0.047 0.556 3.844 C7 #7 H10 #33 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #7 H11 #34 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 H12 #35 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #8 H7 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #8 H8 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H9 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #9 H1 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 H2 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H3 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #10 H4 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #10 H5 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H6 #29 1 5 0 1.098 1.093 0.005 0.008 4.766 N1 #11 O2 #16 45 32 0 1.237 1.233 0.004 0.010 9.420 N1 #11 O3 #17 45 32 0 1.238 1.233 0.005 0.017 9.420 N2 #12 O4 #18 45 32 0 1.232 1.233 -0.001 0.001 9.420 N2 #12 O5 #19 45 32 0 1.234 1.233 0.001 0.001 9.420 N3 #13 O6 #20 45 32 0 1.234 1.233 0.001 0.000 9.420 N3 #13 O7 #21 45 32 0 1.235 1.233 0.002 0.003 9.420 N4 #14 O8 #22 45 32 0 1.236 1.233 0.003 0.004 9.420 N4 #14 O9 #23 45 32 0 1.234 1.233 0.001 0.000 9.420 TOTAL BOND STRAIN ENERGY = 8.8743 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 3 1 0 120.392 118.016 2.376 0.140 1.151 C2 C1 #1 O1 1 3 7 0 120.022 124.410 -4.388 0.408 0.938 C6 C1 #1 O1 1 3 7 0 119.332 124.410 -5.078 0.549 0.938 C1 C2 #2 C3 3 1 2 0 114.493 104.829 9.664 1.274 0.667 C1 C2 #2 C7 3 1 1 0 109.977 107.517 2.460 0.101 0.777 C1 C2 #2 N1 3 1 45 0 103.260 104.281 -1.021 0.028 1.221 C3 C2 #2 C7 2 1 1 0 112.454 109.445 3.009 0.143 0.736 C3 C2 #2 N1 2 1 45 0 107.870 103.978 3.892 0.398 1.232 C7 C2 #2 N1 1 1 45 0 108.183 105.028 3.155 0.255 1.197 C2 C3 #3 C4 1 2 2 0 120.758 122.141 -1.383 0.028 0.672 C2 C3 #3 C8 1 2 1 0 115.080 118.043 -2.963 0.148 0.752 C4 C3 #3 C8 2 2 1 0 124.150 122.141 2.009 0.059 0.672 C3 C4 #4 C5 2 2 1 0 128.761 122.141 6.620 0.616 0.672 C3 C4 #4 N2 2 2 45 0 117.612 109.231 8.381 1.731 1.194 C5 C4 #4 N2 1 2 45 0 113.580 109.921 3.659 0.321 1.121 C4 C5 #5 C6 2 1 1 0 112.079 109.445 2.634 0.110 0.736 C4 C5 #5 C9 2 1 1 0 113.248 109.445 3.803 0.227 0.736 C4 C5 #5 N3 2 1 45 0 105.314 103.978 1.336 0.048 1.232 C6 C5 #5 C9 1 1 1 0 112.438 109.608 2.830 0.146 0.851 C6 C5 #5 N3 1 1 45 0 105.876 105.028 0.848 0.019 1.197 C9 C5 #5 N3 1 1 45 0 107.212 105.028 2.184 0.123 1.197 C1 C6 #6 C5 3 1 1 0 115.460 107.517 7.943 1.015 0.777 C1 C6 #6 C10 3 1 1 0 109.039 107.517 1.522 0.039 0.777 C1 C6 #6 N4 3 1 45 0 102.892 104.281 -1.389 0.052 1.221 C5 C6 #6 C10 1 1 1 0 114.230 109.608 4.622 0.386 0.851 C5 C6 #6 N4 1 1 45 0 106.982 105.028 1.954 0.099 1.197 C10 C6 #6 N4 1 1 45 0 107.284 105.028 2.256 0.131 1.197 C2 C7 #7 H10 1 1 5 0 112.366 110.549 1.817 0.045 0.636 C2 C7 #7 H11 1 1 5 0 112.248 110.549 1.699 0.040 0.636 C2 C7 #7 H12 1 1 5 0 111.653 110.549 1.104 0.017 0.636 H10 C7 #7 H11 5 1 5 0 106.115 108.836 -2.721 0.085 0.516 H10 C7 #7 H12 5 1 5 0 106.808 108.836 -2.028 0.047 0.516 H11 C7 #7 H12 5 1 5 0 107.273 108.836 -1.563 0.028 0.516 C3 C8 #8 H7 2 1 5 0 111.311 110.292 1.019 0.014 0.632 C3 C8 #8 H8 2 1 5 0 109.943 110.292 -0.349 0.002 0.632 C3 C8 #8 H9 2 1 5 0 113.486 110.292 3.194 0.138 0.632 H7 C8 #8 H8 5 1 5 0 108.200 108.836 -0.636 0.005 0.516 H7 C8 #8 H9 5 1 5 0 105.577 108.836 -3.259 0.123 0.516 H8 C8 #8 H9 5 1 5 0 108.091 108.836 -0.745 0.006 0.516 C5 C9 #9 H1 1 1 5 0 111.936 110.549 1.387 0.027 0.636 C5 C9 #9 H2 1 1 5 0 111.812 110.549 1.263 0.022 0.636 C5 C9 #9 H3 1 1 5 0 112.669 110.549 2.120 0.062 0.636 H1 C9 #9 H2 5 1 5 0 107.476 108.836 -1.360 0.021 0.516 H1 C9 #9 H3 5 1 5 0 106.268 108.836 -2.568 0.076 0.516 H2 C9 #9 H3 5 1 5 0 106.290 108.836 -2.546 0.075 0.516 C6 C10 #10 H4 1 1 5 0 111.607 110.549 1.058 0.016 0.636 C6 C10 #10 H5 1 1 5 0 112.204 110.549 1.655 0.038 0.636 C6 C10 #10 H6 1 1 5 0 112.106 110.549 1.557 0.033 0.636 H4 C10 #10 H5 5 1 5 0 108.019 108.836 -0.817 0.008 0.516 H4 C10 #10 H6 5 1 5 0 105.485 108.836 -3.351 0.130 0.516 H5 C10 #10 H6 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 C2 N1 #11 O2 1 45 32 0 116.802 118.182 -1.380 0.053 1.260 C2 N1 #11 O3 1 45 32 0 118.528 118.182 0.346 0.003 1.260 O2 N1 #11 O3 32 45 32 0 124.631 128.036 -3.405 0.382 1.467 C4 N2 #12 O4 2 45 32 0 116.524 118.082 -1.558 0.070 1.294 C4 N2 #12 O5 2 45 32 0 116.719 118.082 -1.363 0.053 1.294 O4 N2 #12 O5 32 45 32 0 126.685 128.036 -1.351 0.059 1.467 C5 N3 #13 O6 1 45 32 0 116.410 118.182 -1.772 0.088 1.260 C5 N3 #13 O7 1 45 32 0 118.359 118.182 0.177 0.001 1.260 O6 N3 #13 O7 32 45 32 0 125.023 128.036 -3.013 0.298 1.467 C6 N4 #14 O8 1 45 32 0 116.389 118.182 -1.793 0.090 1.260 C6 N4 #14 O9 1 45 32 0 119.109 118.182 0.927 0.024 1.260 O8 N4 #14 O9 32 45 32 0 124.416 128.036 -3.620 0.432 1.467 TOTAL ANGLE STRAIN ENERGY = 11.2404 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 3 1 0 120.392 2.376 0.051 0.109 0.358 C6 C1 #1 C2 1 3 1 0 120.392 2.376 0.048 0.103 0.358 C2 C1 #1 O1 1 3 7 0 120.022 -4.388 0.051 -0.087 0.154 O1 C1 #1 C2 7 3 1 0 120.022 -4.388 0.015 -0.140 0.856 C6 C1 #1 O1 1 3 7 0 119.332 -5.078 0.048 -0.094 0.154 O1 C1 #1 C6 7 3 1 0 119.332 -5.078 0.015 -0.162 0.856 C1 C2 #2 C3 3 1 2 0 114.493 9.664 0.051 0.027 0.022 C3 C2 #2 C1 2 1 3 0 114.493 9.664 0.054 0.272 0.206 C1 C2 #2 C7 3 1 1 0 109.977 2.460 0.051 0.029 0.092 C7 C2 #2 C1 1 1 3 0 109.977 2.460 0.034 0.044 0.211 C1 C2 #2 N1 3 1 45 0 103.260 -1.021 0.051 -0.039 0.300 N1 C2 #2 C1 45 1 3 0 103.260 -1.021 0.069 -0.053 0.300 C3 C2 #2 C7 2 1 1 0 112.454 3.009 0.054 0.081 0.197 C7 C2 #2 C3 1 1 2 0 112.454 3.009 0.034 0.035 0.136 C3 C2 #2 N1 2 1 45 0 107.870 3.892 0.054 0.159 0.300 N1 C2 #2 C3 45 1 2 0 107.870 3.892 0.069 0.204 0.300 C7 C2 #2 N1 1 1 45 0 108.183 3.155 0.034 0.080 0.300 N1 C2 #2 C7 45 1 1 0 108.183 3.155 0.069 0.165 0.300 C2 C3 #3 C4 1 2 2 0 120.758 -1.383 0.054 -0.038 0.203 C4 C3 #3 C2 2 2 1 0 120.758 -1.383 0.023 -0.016 0.207 C2 C3 #3 C8 1 2 1 0 115.080 -2.963 0.054 -0.101 0.250 C8 C3 #3 C2 1 2 1 0 115.080 -2.963 0.039 -0.072 0.250 C4 C3 #3 C8 2 2 1 0 124.150 2.009 0.023 0.024 0.207 C8 C3 #3 C4 1 2 2 0 124.150 2.009 0.039 0.040 0.203 C3 C4 #4 C5 2 2 1 0 128.761 6.620 0.023 0.078 0.207 C5 C4 #4 C3 1 2 2 0 128.761 6.620 0.037 0.125 0.203 C3 C4 #4 N2 2 2 45 0 117.612 8.381 0.023 0.143 0.300 N2 C4 #4 C3 45 2 2 0 117.612 8.381 0.020 0.127 0.300 C5 C4 #4 N2 1 2 45 0 113.580 3.659 0.037 0.102 0.300 N2 C4 #4 C5 45 2 1 0 113.580 3.659 0.020 0.055 0.300 C4 C5 #5 C6 2 1 1 0 112.079 2.634 0.037 0.048 0.197 C6 C5 #5 C4 1 1 2 0 112.079 2.634 0.052 0.047 0.136 C4 C5 #5 C9 2 1 1 0 113.248 3.803 0.037 0.069 0.197 C9 C5 #5 C4 1 1 2 0 113.248 3.803 0.053 0.069 0.136 C4 C5 #5 N3 2 1 45 0 105.314 1.336 0.037 0.037 0.300 N3 C5 #5 C4 45 1 2 0 105.314 1.336 0.061 0.061 0.300 C6 C5 #5 C9 1 1 1 0 112.438 2.830 0.052 0.076 0.206 C9 C5 #5 C6 1 1 1 0 112.438 2.830 0.053 0.078 0.206 C6 C5 #5 N3 1 1 45 0 105.876 0.848 0.052 0.033 0.300 N3 C5 #5 C6 45 1 1 0 105.876 0.848 0.061 0.039 0.300 C9 C5 #5 N3 1 1 45 0 107.212 2.184 0.053 0.087 0.300 N3 C5 #5 C9 45 1 1 0 107.212 2.184 0.061 0.100 0.300 C1 C6 #6 C5 3 1 1 0 115.460 7.943 0.048 0.088 0.092 C5 C6 #6 C1 1 1 3 0 115.460 7.943 0.052 0.219 0.211 C1 C6 #6 C10 3 1 1 0 109.039 1.522 0.048 0.017 0.092 C10 C6 #6 C1 1 1 3 0 109.039 1.522 0.046 0.037 0.211 C1 C6 #6 N4 3 1 45 0 102.892 -1.389 0.048 -0.050 0.300 N4 C6 #6 C1 45 1 3 0 102.892 -1.389 0.047 -0.049 0.300 C5 C6 #6 C10 1 1 1 0 114.230 4.622 0.052 0.124 0.206 C10 C6 #6 C5 1 1 1 0 114.230 4.622 0.046 0.110 0.206 C5 C6 #6 N4 1 1 45 0 106.982 1.954 0.052 0.077 0.300 N4 C6 #6 C5 45 1 1 0 106.982 1.954 0.047 0.069 0.300 C10 C6 #6 N4 1 1 45 0 107.284 2.256 0.046 0.078 0.300 N4 C6 #6 C10 45 1 1 0 107.284 2.256 0.047 0.080 0.300 C2 C7 #7 H10 1 1 5 0 112.366 1.817 0.034 0.035 0.227 H10 C7 #7 C2 5 1 1 0 112.366 1.817 -0.001 0.000 0.070 C2 C7 #7 H11 1 1 5 0 112.248 1.699 0.034 0.033 0.227 H11 C7 #7 C2 5 1 1 0 112.248 1.699 0.004 0.001 0.070 C2 C7 #7 H12 1 1 5 0 111.653 1.104 0.034 0.021 0.227 H12 C7 #7 C2 5 1 1 0 111.653 1.104 0.004 0.001 0.070 H10 C7 #7 H11 5 1 5 0 106.115 -2.721 -0.001 0.000 0.115 H11 C7 #7 H10 5 1 5 0 106.115 -2.721 0.004 -0.003 0.115 H10 C7 #7 H12 5 1 5 0 106.808 -2.028 -0.001 0.000 0.115 H12 C7 #7 H10 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115 H11 C7 #7 H12 5 1 5 0 107.273 -1.563 0.004 -0.002 0.115 H12 C7 #7 H11 5 1 5 0 107.273 -1.563 0.004 -0.002 0.115 C3 C8 #8 H7 2 1 5 0 111.311 1.019 0.039 0.023 0.234 H7 C8 #8 C3 5 1 2 0 111.311 1.019 0.001 0.000 0.088 C3 C8 #8 H8 2 1 5 0 109.943 -0.349 0.039 -0.008 0.234 H8 C8 #8 C3 5 1 2 0 109.943 -0.349 0.002 0.000 0.088 C3 C8 #8 H9 2 1 5 0 113.486 3.194 0.039 0.073 0.234 H9 C8 #8 C3 5 1 2 0 113.486 3.194 0.000 0.000 0.088 H7 C8 #8 H8 5 1 5 0 108.200 -0.636 0.001 0.000 0.115 H8 C8 #8 H7 5 1 5 0 108.200 -0.636 0.002 0.000 0.115 H7 C8 #8 H9 5 1 5 0 105.577 -3.259 0.001 -0.001 0.115 H9 C8 #8 H7 5 1 5 0 105.577 -3.259 0.000 0.000 0.115 H8 C8 #8 H9 5 1 5 0 108.091 -0.745 0.002 0.000 0.115 H9 C8 #8 H8 5 1 5 0 108.091 -0.745 0.000 0.000 0.115 C5 C9 #9 H1 1 1 5 0 111.936 1.387 0.053 0.042 0.227 H1 C9 #9 C5 5 1 1 0 111.936 1.387 0.003 0.001 0.070 C5 C9 #9 H2 1 1 5 0 111.812 1.263 0.053 0.038 0.227 H2 C9 #9 C5 5 1 1 0 111.812 1.263 0.003 0.001 0.070 C5 C9 #9 H3 1 1 5 0 112.669 2.120 0.053 0.064 0.227 H3 C9 #9 C5 5 1 1 0 112.669 2.120 0.004 0.001 0.070 H1 C9 #9 H2 5 1 5 0 107.476 -1.360 0.003 -0.001 0.115 H2 C9 #9 H1 5 1 5 0 107.476 -1.360 0.003 -0.001 0.115 H1 C9 #9 H3 5 1 5 0 106.268 -2.568 0.003 -0.002 0.115 H3 C9 #9 H1 5 1 5 0 106.268 -2.568 0.004 -0.003 0.115 H2 C9 #9 H3 5 1 5 0 106.290 -2.546 0.003 -0.002 0.115 H3 C9 #9 H2 5 1 5 0 106.290 -2.546 0.004 -0.003 0.115 C6 C10 #10 H4 1 1 5 0 111.607 1.058 0.046 0.028 0.227 H4 C10 #10 C6 5 1 1 0 111.607 1.058 0.003 0.000 0.070 C6 C10 #10 H5 1 1 5 0 112.204 1.655 0.046 0.043 0.227 H5 C10 #10 C6 5 1 1 0 112.204 1.655 0.002 0.001 0.070 C6 C10 #10 H6 1 1 5 0 112.106 1.557 0.046 0.041 0.227 H6 C10 #10 C6 5 1 1 0 112.106 1.557 0.005 0.001 0.070 H4 C10 #10 H5 5 1 5 0 108.019 -0.817 0.003 -0.001 0.115 H5 C10 #10 H4 5 1 5 0 108.019 -0.817 0.002 -0.001 0.115 H4 C10 #10 H6 5 1 5 0 105.485 -3.351 0.003 -0.003 0.115 H6 C10 #10 H4 5 1 5 0 105.485 -3.351 0.005 -0.005 0.115 H5 C10 #10 H6 5 1 5 0 107.054 -1.782 0.002 -0.001 0.115 H6 C10 #10 H5 5 1 5 0 107.054 -1.782 0.005 -0.002 0.115 C2 N1 #11 O2 1 45 32 0 116.802 -1.380 0.069 -0.072 0.300 O2 N1 #11 C2 32 45 1 0 116.802 -1.380 0.004 -0.004 0.300 C2 N1 #11 O3 1 45 32 0 118.528 0.346 0.069 0.018 0.300 O3 N1 #11 C2 32 45 1 0 118.528 0.346 0.005 0.001 0.300 O2 N1 #11 O3 32 45 32 0 124.631 -3.405 0.004 -0.010 0.300 O3 N1 #11 O2 32 45 32 0 124.631 -3.405 0.005 -0.013 0.300 C4 N2 #12 O4 2 45 32 0 116.524 -1.558 0.020 -0.024 0.300 O4 N2 #12 C4 32 45 2 0 116.524 -1.558 -0.001 0.002 0.300 C4 N2 #12 O5 2 45 32 0 116.719 -1.363 0.020 -0.021 0.300 O5 N2 #12 C4 32 45 2 0 116.719 -1.363 0.001 -0.001 0.300 O4 N2 #12 O5 32 45 32 0 126.685 -1.351 -0.001 0.001 0.300 O5 N2 #12 O4 32 45 32 0 126.685 -1.351 0.001 -0.001 0.300 C5 N3 #13 O6 1 45 32 0 116.410 -1.772 0.061 -0.081 0.300 O6 N3 #13 C5 32 45 1 0 116.410 -1.772 0.001 -0.001 0.300 C5 N3 #13 O7 1 45 32 0 118.359 0.177 0.061 0.008 0.300 O7 N3 #13 C5 32 45 1 0 118.359 0.177 0.002 0.000 0.300 O6 N3 #13 O7 32 45 32 0 125.023 -3.013 0.001 -0.001 0.300 O7 N3 #13 O6 32 45 32 0 125.023 -3.013 0.002 -0.005 0.300 C6 N4 #14 O8 1 45 32 0 116.389 -1.793 0.047 -0.063 0.300 O8 N4 #14 C6 32 45 1 0 116.389 -1.793 0.003 -0.003 0.300 C6 N4 #14 O9 1 45 32 0 119.109 0.927 0.047 0.033 0.300 O9 N4 #14 C6 32 45 1 0 119.109 0.927 0.001 0.000 0.300 O8 N4 #14 O9 32 45 32 0 124.416 -3.620 0.003 -0.007 0.300 O9 N4 #14 O8 32 45 32 0 124.416 -3.620 0.001 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 2.9016 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #15 1 3 1 7 5.038 0.081 0.146 C2 C1 O1 C6 #6 1 3 7 1 -5.019 0.081 0.146 C6 C1 O1 C2 #2 1 3 7 1 4.985 0.080 0.146 C2 C3 C4 C8 #8 1 2 2 1 1.050 0.001 0.030 C2 C3 C8 C4 #4 1 2 1 2 -0.996 0.001 0.030 C4 C3 C8 C2 #2 2 2 1 1 1.090 0.001 0.030 C3 C4 C5 N2 #12 2 2 1 45 -2.338 0.002 0.020 C3 C4 N2 C5 #5 2 2 45 1 2.058 0.002 0.020 C5 C4 N2 C3 #3 1 2 45 2 -1.989 0.002 0.020 C2 N1 O2 O3 #17 1 45 32 32 -1.900 0.012 0.150 C2 N1 O3 O2 #16 1 45 32 32 1.930 0.012 0.150 O2 N1 O3 C2 #2 32 45 32 1 -2.061 0.014 0.150 C4 N2 O4 O5 #19 2 45 32 32 -2.586 0.022 0.150 C4 N2 O5 O4 #18 2 45 32 32 2.590 0.022 0.150 O4 N2 O5 C4 #4 32 45 32 2 -2.885 0.027 0.150 C5 N3 O6 O7 #21 1 45 32 32 -4.381 0.063 0.150 C5 N3 O7 O6 #20 1 45 32 32 4.459 0.065 0.150 O6 N3 O7 C5 #5 32 45 32 1 -4.792 0.076 0.150 C6 N4 O8 O9 #23 1 45 32 32 -2.820 0.026 0.150 C6 N4 O9 O8 #22 1 45 32 32 2.892 0.028 0.150 O8 N4 O9 C6 #6 32 45 32 1 -3.063 0.031 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6476 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 1 2 2 0 0.286 -1.004 -0.577 -0.482 -0.427 C1 C2 #2 C3 #3 C8 3 1 2 1 0 -178.555 0.000 0.565 -0.554 0.234 C1 C2 #2 C7 #7 H10 3 1 1 5 0 -76.300 -0.104 -0.256 0.058 0.000 C1 C2 #2 C7 #7 H11 3 1 1 5 0 164.187 -0.001 -0.256 0.058 0.000 C1 C2 #2 C7 #7 H12 3 1 1 5 0 43.686 -0.193 -0.256 0.058 0.000 C1 C2 #2 N1 #11 O2 3 1 45 32 0 69.635 0.006 0.000 0.000 0.100 C1 C2 #2 N1 #11 O3 3 1 45 32 0 -112.528 0.096 0.000 0.000 0.100 C1 C6 #6 C5 #5 C4 3 1 1 2 0 -28.968 0.158 0.000 0.000 0.300 C1 C6 #6 C5 #5 C9 3 1 1 1 0 -157.895 0.023 0.066 -0.156 0.143 C1 C6 #6 C5 #5 N3 3 1 1 45 0 85.343 0.114 0.000 0.000 0.300 C1 C6 #6 C10 #10 H4 3 1 1 5 0 -59.952 -0.149 -0.256 0.058 0.000 C1 C6 #6 C10 #10 H5 3 1 1 5 0 178.646 0.000 -0.256 0.058 0.000 C1 C6 #6 C10 #10 H6 3 1 1 5 0 58.136 -0.154 -0.256 0.058 0.000 C1 C6 #6 N4 #14 O8 3 1 45 32 0 64.453 0.001 0.000 0.000 0.100 C1 C6 #6 N4 #14 O9 3 1 45 32 0 -118.776 0.100 0.000 0.000 0.100 C2 C1 #1 C6 #6 C5 1 3 1 1 0 33.641 0.370 0.103 0.177 0.545 C2 C1 #1 C6 #6 C10 1 3 1 1 0 163.817 0.108 0.103 0.177 0.545 C2 C1 #1 C6 #6 N4 1 3 1 45 0 -82.516 0.170 0.000 0.000 0.550 C2 C3 #3 C4 #4 C5 1 2 2 1 0 1.960 -0.389 -0.403 12.000 0.000 C2 C3 #3 C4 #4 N2 1 2 2 45 0 179.321 0.002 0.000 12.000 0.000 C2 C3 #3 C8 #8 H7 1 2 1 5 0 41.939 -0.037 0.000 -0.184 0.220 C2 C3 #3 C8 #8 H8 1 2 1 5 0 -77.941 -0.131 0.000 -0.184 0.220 C2 C3 #3 C8 #8 H9 1 2 1 5 0 160.872 0.031 0.000 -0.184 0.220 C3 C2 #2 C1 #1 C6 2 1 3 1 0 -18.502 0.431 0.000 0.000 0.550 C3 C2 #2 C1 #1 O1 2 1 3 7 0 167.319 0.056 -0.758 0.112 0.563 C3 C2 #2 C7 #7 H10 2 1 1 5 0 52.570 0.004 0.321 -0.411 0.144 C3 C2 #2 C7 #7 H11 2 1 1 5 0 -66.943 -0.120 0.321 -0.411 0.144 C3 C2 #2 C7 #7 H12 2 1 1 5 0 172.555 0.000 0.321 -0.411 0.144 C3 C2 #2 N1 #11 O2 2 1 45 32 0 -51.933 0.004 0.000 0.000 0.100 C3 C2 #2 N1 #11 O3 2 1 45 32 0 125.905 0.098 0.000 0.000 0.100 C3 C4 #4 C5 #5 C6 2 2 1 1 0 12.880 -1.035 -0.494 0.274 -0.630 C3 C4 #4 C5 #5 C9 2 2 1 1 0 141.382 -0.400 -0.494 0.274 -0.630 C3 C4 #4 C5 #5 N3 2 2 1 45 0 -101.774 -0.513 0.000 0.000 -0.650 C3 C4 #4 N2 #12 O4 2 2 45 32 0 115.398 1.805 0.000 2.212 0.000 C3 C4 #4 N2 #12 O5 2 2 45 32 0 -67.497 1.888 0.000 2.212 0.000 C4 C3 #3 C2 #2 C7 2 2 1 1 0 -126.192 -0.536 -0.494 0.274 -0.630 C4 C3 #3 C2 #2 N1 2 2 1 45 0 114.598 -0.637 0.000 0.000 -0.650 C4 C3 #3 C8 #8 H7 2 2 1 5 0 -136.858 -0.561 0.501 -0.410 -0.535 C4 C3 #3 C8 #8 H8 2 2 1 5 0 103.262 -0.634 0.501 -0.410 -0.535 C4 C3 #3 C8 #8 H9 2 2 1 5 0 -17.925 0.024 0.501 -0.410 -0.535 C4 C5 #5 C6 #6 C10 2 1 1 1 0 -156.592 0.250 -0.295 0.438 0.584 C4 C5 #5 C6 #6 N4 2 1 1 45 0 84.847 0.110 0.000 0.000 0.300 C4 C5 #5 C9 #9 H1 2 1 1 5 0 -53.727 -0.008 0.321 -0.411 0.144 C4 C5 #5 C9 #9 H2 2 1 1 5 0 -174.383 0.000 0.321 -0.411 0.144 C4 C5 #5 C9 #9 H3 2 1 1 5 0 65.975 -0.114 0.321 -0.411 0.144 C4 C5 #5 N3 #13 O6 2 1 45 32 0 52.375 0.004 0.000 0.000 0.100 C4 C5 #5 N3 #13 O7 2 1 45 32 0 -132.605 0.089 0.000 0.000 0.100 C5 C4 #4 C3 #3 C8 1 2 2 1 0 -179.308 0.002 -0.403 12.000 0.000 C5 C4 #4 N2 #12 O4 1 2 45 32 0 -66.847 1.860 0.000 2.200 0.000 C5 C4 #4 N2 #12 O5 1 2 45 32 0 110.258 1.936 0.000 2.200 0.000 C5 C6 #6 C1 #1 O1 1 1 3 7 0 -152.140 0.222 0.825 0.139 0.325 C5 C6 #6 C10 #10 H4 1 1 1 5 0 70.891 -0.118 0.639 -0.630 0.264 C5 C6 #6 C10 #10 H5 1 1 1 5 0 -50.510 0.163 0.639 -0.630 0.264 C5 C6 #6 C10 #10 H6 1 1 1 5 0 -171.020 0.003 0.639 -0.630 0.264 C5 C6 #6 N4 #14 O8 1 1 45 32 0 -57.621 0.000 0.000 0.000 0.100 C5 C6 #6 N4 #14 O9 1 1 45 32 0 119.151 0.100 0.000 0.000 0.100 C6 C1 #1 C2 #2 C7 1 3 1 1 0 109.247 0.695 0.103 0.177 0.545 C6 C1 #1 C2 #2 N1 1 3 1 45 0 -135.489 0.464 0.000 0.000 0.550 C6 C5 #5 C4 #4 N2 1 1 2 45 0 -164.568 0.000 0.000 0.000 0.000 C6 C5 #5 C9 #9 H1 1 1 1 5 0 74.590 -0.144 0.639 -0.630 0.264 C6 C5 #5 C9 #9 H2 1 1 1 5 0 -46.066 0.248 0.639 -0.630 0.264 C6 C5 #5 C9 #9 H3 1 1 1 5 0 -165.708 0.007 0.639 -0.630 0.264 C6 C5 #5 N3 #13 O6 1 1 45 32 0 -66.511 0.003 0.000 0.000 0.100 C6 C5 #5 N3 #13 O7 1 1 45 32 0 108.509 0.091 0.000 0.000 0.100 C7 C2 #2 C1 #1 O1 1 1 3 7 0 -64.932 0.707 0.825 0.139 0.325 C7 C2 #2 C3 #3 C8 1 1 2 1 0 54.967 0.533 0.419 0.296 0.282 C7 C2 #2 N1 #11 O2 1 1 45 32 0 -173.823 0.003 0.000 0.000 0.100 C7 C2 #2 N1 #11 O3 1 1 45 32 0 4.014 0.099 0.000 0.000 0.100 C8 C3 #3 C2 #2 N1 1 2 1 45 0 -64.243 0.000 0.000 0.000 0.000 C8 C3 #3 C4 #4 N2 1 2 2 45 0 -1.947 0.014 0.000 12.000 0.000 C9 C5 #5 C4 #4 N2 1 1 2 45 0 -36.066 0.000 0.000 0.000 0.000 C9 C5 #5 C6 #6 C10 1 1 1 1 0 74.481 0.743 0.103 0.681 0.332 C9 C5 #5 C6 #6 N4 1 1 1 45 0 -44.081 0.049 0.000 0.000 0.300 C9 C5 #5 N3 #13 O6 1 1 45 32 0 173.256 0.003 0.000 0.000 0.100 C9 C5 #5 N3 #13 O7 1 1 45 32 0 -11.724 0.091 0.000 0.000 0.100 C10 C6 #6 C1 #1 O1 1 1 3 7 0 -21.964 1.043 0.825 0.139 0.325 C10 C6 #6 C5 #5 N3 1 1 1 45 0 -42.281 0.060 0.000 0.000 0.300 C10 C6 #6 N4 #14 O8 1 1 45 32 0 179.394 0.000 0.000 0.000 0.100 C10 C6 #6 N4 #14 O9 1 1 45 32 0 -3.834 0.099 0.000 0.000 0.100 N1 C2 #2 C1 #1 O1 45 1 3 7 0 50.332 0.262 0.000 0.400 0.400 N1 C2 #2 C7 #7 H10 45 1 1 5 0 171.596 0.014 0.000 0.000 0.300 N1 C2 #2 C7 #7 H11 45 1 1 5 0 52.084 0.013 0.000 0.000 0.300 N1 C2 #2 C7 #7 H12 45 1 1 5 0 -68.418 0.014 0.000 0.000 0.300 N2 C4 #4 C5 #5 N3 45 2 1 45 0 80.777 0.000 0.000 0.000 0.000 N3 C5 #5 C6 #6 N4 45 1 1 45 0 -160.842 0.069 0.000 0.000 0.300 N3 C5 #5 C9 #9 H1 45 1 1 5 0 -169.449 0.022 0.000 0.000 0.300 N3 C5 #5 C9 #9 H2 45 1 1 5 0 69.895 0.020 0.000 0.000 0.300 N3 C5 #5 C9 #9 H3 45 1 1 5 0 -49.748 0.021 0.000 0.000 0.300 N4 C6 #6 C1 #1 O1 45 1 3 7 0 91.703 0.617 0.000 0.400 0.400 N4 C6 #6 C10 #10 H4 45 1 1 5 0 -170.719 0.017 0.000 0.000 0.300 N4 C6 #6 C10 #10 H5 45 1 1 5 0 67.880 0.013 0.000 0.000 0.300 N4 C6 #6 C10 #10 H6 45 1 1 5 0 -52.630 0.011 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = 9.2969 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -90.775 53.568 123.561 -69.993 -150.881 6.538 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.879 2.254 3.556 -1.302 2.521 4.095 0.067 C5 #5 C2 #2 3.096 0.538 1.184 -0.646 13.165 3.938 0.068 C6 #6 C3 #3 2.992 1.356 2.337 -0.981 -6.815 4.075 0.067 C7 #7 C4 #4 3.646 -0.009 0.266 -0.275 0.000 4.075 0.067 C7 #7 C5 #5 4.269 -0.056 0.024 -0.080 0.000 3.938 0.068 C7 #7 C6 #6 3.640 -0.044 0.182 -0.226 0.000 3.938 0.068 C8 #8 C1 #1 3.962 -0.068 0.068 -0.135 3.844 3.961 0.068 C8 #8 C5 #5 3.994 -0.067 0.056 -0.123 3.220 3.938 0.068 C8 #8 C6 #6 4.505 -0.044 0.012 -0.056 3.034 3.938 0.068 C8 #8 C7 #7 3.057 0.651 1.351 -0.700 0.000 3.938 0.068 C9 #9 C1 #1 3.959 -0.068 0.068 -0.136 0.000 3.961 0.068 C9 #9 C2 #2 4.466 -0.046 0.013 -0.059 0.000 3.938 0.068 C9 #9 C3 #3 3.801 -0.050 0.160 -0.210 0.000 4.075 0.067 C10 #10 C2 #2 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068 C10 #10 C3 #3 4.441 -0.054 0.022 -0.076 0.000 4.075 0.067 C10 #10 C4 #4 3.913 -0.062 0.111 -0.173 0.000 4.075 0.067 C10 #10 C9 #9 3.286 0.173 0.612 -0.439 0.000 3.938 0.068 N1 #11 C4 #4 3.504 0.102 0.496 -0.394 3.710 4.115 0.069 N1 #11 C5 #5 4.109 -0.067 0.047 -0.114 24.165 3.984 0.070 N1 #11 C6 #6 3.750 -0.057 0.150 -0.207 15.787 3.984 0.070 N1 #11 C8 #8 3.060 0.785 1.558 -0.772 8.852 3.984 0.070 N2 #12 C1 #1 4.329 -0.059 0.026 -0.084 28.388 4.006 0.070 N2 #12 C2 #2 3.834 -0.066 0.114 -0.179 23.542 3.984 0.070 N2 #12 C6 #6 3.843 -0.066 0.110 -0.177 16.100 3.984 0.070 N2 #12 C8 #8 2.882 1.705 2.839 -1.133 9.810 3.984 0.070 N2 #12 C9 #9 2.848 1.953 3.173 -1.221 0.000 3.984 0.070 N3 #13 C1 #1 3.284 0.265 0.774 -0.509 26.769 4.006 0.070 N3 #13 C2 #2 3.851 -0.067 0.108 -0.174 29.918 3.984 0.070 N3 #13 C3 #3 3.415 0.200 0.665 -0.465 -15.888 4.115 0.069 N3 #13 C10 #10 2.821 2.179 3.479 -1.299 0.000 3.984 0.070 N3 #13 N1 #11 4.355 -0.060 0.026 -0.087 48.224 4.028 0.072 N3 #13 N2 #12 3.102 0.783 1.569 -0.785 52.812 4.028 0.072 N4 #14 C2 #2 3.249 0.293 0.818 -0.525 26.533 3.984 0.070 N4 #14 C3 #3 3.553 0.061 0.421 -0.360 -20.372 4.115 0.069 N4 #14 C4 #4 3.223 0.583 1.259 -0.676 4.029 4.115 0.069 N4 #14 C7 #7 3.604 -0.024 0.244 -0.268 0.000 3.984 0.070 N4 #14 C9 #9 2.821 2.180 3.479 -1.299 0.000 3.984 0.070 N4 #14 N1 #11 4.629 -0.046 0.012 -0.058 45.396 4.028 0.072 N4 #14 N2 #12 4.341 -0.061 0.027 -0.088 50.542 4.028 0.072 N4 #14 N3 #13 3.783 -0.058 0.160 -0.218 41.567 4.028 0.072 O1 #15 C3 #3 3.722 -0.054 0.116 -0.169 10.401 3.916 0.061 O1 #15 C4 #4 4.100 -0.056 0.034 -0.090 -3.019 3.916 0.061 O1 #15 C5 #5 3.710 -0.067 0.075 -0.142 -14.286 3.747 0.067 O1 #15 C7 #7 3.027 0.333 0.865 -0.532 0.000 3.747 0.067 O1 #15 C10 #10 2.724 1.530 2.577 -1.046 0.000 3.747 0.067 O1 #15 N1 #11 2.774 1.491 2.527 -1.036 -40.202 3.805 0.067 O1 #15 N3 #13 4.135 -0.055 0.023 -0.078 -36.172 3.805 0.067 O1 #15 N4 #14 3.108 0.273 0.773 -0.500 -35.959 3.805 0.067 O2 #16 C1 #1 2.894 0.937 1.765 -0.828 -19.705 3.823 0.068 O2 #16 C3 #3 2.831 1.775 2.892 -1.117 12.424 3.955 0.064 O2 #16 C4 #4 3.505 0.006 0.288 -0.283 -3.215 3.955 0.064 O2 #16 C5 #5 4.014 -0.062 0.033 -0.096 -16.080 3.795 0.069 O2 #16 C6 #6 3.931 -0.066 0.044 -0.110 -13.066 3.795 0.069 O2 #16 C7 #7 3.644 -0.065 0.115 -0.180 0.000 3.795 0.069 O2 #16 C8 #8 3.437 -0.025 0.238 -0.263 -6.844 3.795 0.069 O2 #16 N3 #13 3.821 -0.070 0.077 -0.147 -35.673 3.850 0.070 O2 #16 O1 #15 3.276 -0.046 0.214 -0.260 29.590 3.559 0.076 O3 #17 C1 #1 3.304 0.059 0.412 -0.353 -17.301 3.823 0.068 O3 #17 C3 #3 3.465 0.026 0.330 -0.304 10.182 3.955 0.064 O3 #17 C7 #7 2.650 2.503 3.905 -1.402 0.000 3.795 0.069 O3 #17 C8 #8 3.680 -0.067 0.102 -0.169 -6.398 3.795 0.069 O3 #17 O1 #15 3.330 -0.059 0.175 -0.234 29.120 3.559 0.076 O4 #18 C3 #3 3.271 0.201 0.643 -0.442 10.778 3.955 0.064 O4 #18 C5 #5 2.957 0.627 1.322 -0.696 -16.296 3.795 0.069 O4 #18 C8 #8 3.692 -0.067 0.098 -0.165 -6.377 3.795 0.069 O4 #18 C9 #9 3.257 0.078 0.451 -0.373 0.000 3.795 0.069 O4 #18 N3 #13 2.959 0.780 1.551 -0.771 -45.899 3.850 0.070 O5 #19 C2 #2 4.372 -0.044 0.011 -0.054 -17.158 3.795 0.069 O5 #19 C3 #3 2.929 1.181 2.081 -0.899 12.017 3.955 0.064 O5 #19 C5 #5 3.323 0.029 0.357 -0.328 -14.530 3.795 0.069 O5 #19 C8 #8 3.046 0.387 0.962 -0.575 -7.707 3.795 0.069 O5 #19 C9 #9 3.334 0.022 0.343 -0.321 0.000 3.795 0.069 O5 #19 N3 #13 4.221 -0.055 0.021 -0.077 -32.336 3.850 0.070 O6 #20 C1 #1 3.134 0.256 0.752 -0.496 -24.293 3.823 0.068 O6 #20 C2 #2 3.543 -0.052 0.164 -0.216 -21.116 3.795 0.069 O6 #20 C3 #3 3.313 0.150 0.557 -0.407 14.192 3.955 0.064 O6 #20 C4 #4 2.755 2.395 3.722 -1.327 -3.056 3.955 0.064 O6 #20 C6 #6 2.912 0.786 1.553 -0.768 -13.168 3.795 0.069 O6 #20 C9 #9 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069 O6 #20 C10 #10 3.247 0.087 0.469 -0.381 0.000 3.795 0.069 O6 #20 N1 #11 3.606 -0.055 0.160 -0.215 -37.776 3.850 0.070 O6 #20 N2 #12 3.564 -0.047 0.184 -0.232 -39.922 3.850 0.070 O6 #20 N4 #14 4.380 -0.047 0.013 -0.060 -31.176 3.850 0.070 O6 #20 O1 #15 3.830 -0.064 0.029 -0.094 25.367 3.559 0.076 O6 #20 O2 #16 2.832 0.653 1.403 -0.750 31.158 3.620 0.076 O6 #20 O4 #18 3.367 -0.055 0.190 -0.245 26.279 3.620 0.076 O7 #21 C1 #1 4.365 -0.045 0.012 -0.057 -17.522 3.823 0.068 O7 #21 C4 #4 3.446 0.037 0.353 -0.316 -2.452 3.955 0.064 O7 #21 C6 #6 3.315 0.034 0.367 -0.333 -11.591 3.795 0.069 O7 #21 C9 #9 2.633 2.680 4.140 -1.460 0.000 3.795 0.069 O7 #21 C10 #10 3.241 0.093 0.478 -0.385 0.000 3.795 0.069 O7 #21 N2 #12 3.785 -0.070 0.087 -0.157 -37.625 3.850 0.070 O7 #21 N4 #14 4.464 -0.043 0.010 -0.053 -30.596 3.850 0.070 O7 #21 O4 #18 3.394 -0.060 0.172 -0.232 26.071 3.620 0.076 O8 #22 C1 #1 2.811 1.369 2.368 -0.999 -20.281 3.823 0.068 O8 #22 C2 #2 3.051 0.376 0.945 -0.569 -24.468 3.795 0.069 O8 #22 C3 #3 3.126 0.468 1.060 -0.592 15.026 3.955 0.064 O8 #22 C4 #4 3.010 0.824 1.579 -0.755 -3.736 3.955 0.064 O8 #22 C5 #5 2.845 1.083 1.975 -0.892 -16.930 3.795 0.069 O8 #22 C7 #7 3.072 0.332 0.877 -0.545 0.000 3.795 0.069 O8 #22 C8 #8 4.235 -0.051 0.017 -0.067 -5.569 3.795 0.069 O8 #22 C9 #9 3.136 0.219 0.696 -0.476 0.000 3.795 0.069 O8 #22 C10 #10 3.626 -0.063 0.123 -0.186 0.000 3.795 0.069 O8 #22 N2 #12 3.979 -0.067 0.046 -0.113 -35.813 3.850 0.070 O8 #22 N3 #13 4.332 -0.049 0.015 -0.065 -31.517 3.850 0.070 O8 #22 O1 #15 3.685 -0.072 0.048 -0.121 26.349 3.559 0.076 O8 #22 O5 #19 3.993 -0.059 0.021 -0.080 22.209 3.620 0.076 O9 #23 C1 #1 3.328 0.041 0.377 -0.337 -17.174 3.823 0.068 O9 #23 C2 #2 4.383 -0.043 0.010 -0.054 -17.117 3.795 0.069 O9 #23 C4 #4 4.377 -0.049 0.017 -0.066 -2.582 3.955 0.064 O9 #23 C5 #5 3.410 -0.015 0.262 -0.277 -14.166 3.795 0.069 O9 #23 C9 #9 3.387 -0.006 0.284 -0.290 0.000 3.795 0.069 O9 #23 C10 #10 2.622 2.808 4.309 -1.502 0.000 3.795 0.069 O9 #23 O1 #15 3.708 -0.071 0.045 -0.116 26.190 3.559 0.076 H1 #24 C3 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025 H1 #24 C4 #4 2.812 0.445 0.786 -0.341 0.000 3.793 0.025 H1 #24 C6 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028 H1 #24 C10 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H1 #24 N2 #12 2.986 0.120 0.330 -0.211 0.000 3.667 0.028 H1 #24 N3 #13 3.468 -0.024 0.056 -0.080 0.000 3.667 0.028 H1 #24 N4 #14 2.657 0.664 1.109 -0.445 0.000 3.667 0.028 H1 #24 O4 #18 3.689 -0.027 0.011 -0.038 0.000 3.368 0.034 H1 #24 O5 #19 3.057 -0.014 0.116 -0.130 0.000 3.368 0.034 H1 #24 O8 #22 2.625 0.312 0.659 -0.347 0.000 3.368 0.034 H1 #24 O9 #23 3.206 -0.031 0.064 -0.095 0.000 3.368 0.034 H2 #25 C4 #4 3.522 -0.017 0.063 -0.080 0.000 3.793 0.025 H2 #25 C6 #6 2.766 0.313 0.622 -0.309 0.000 3.599 0.028 H2 #25 C10 #10 2.932 0.120 0.332 -0.213 0.000 3.599 0.028 H2 #25 N2 #12 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028 H2 #25 N3 #13 2.837 0.281 0.574 -0.293 0.000 3.667 0.028 H2 #25 N4 #14 2.927 0.171 0.411 -0.239 0.000 3.667 0.028 H2 #25 O7 #21 2.651 0.268 0.593 -0.326 0.000 3.368 0.034 H2 #25 O8 #22 3.569 -0.031 0.016 -0.047 0.000 3.368 0.034 H2 #25 O9 #23 3.100 -0.021 0.097 -0.118 0.000 3.368 0.034 H3 #26 C4 #4 2.915 0.274 0.545 -0.271 0.000 3.793 0.025 H3 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H3 #26 N2 #12 2.668 0.633 1.067 -0.434 0.000 3.667 0.028 H3 #26 N3 #13 2.686 0.581 0.996 -0.415 0.000 3.667 0.028 H3 #26 N4 #14 3.904 -0.024 0.012 -0.037 0.000 3.667 0.028 H3 #26 O4 #18 2.737 0.154 0.419 -0.265 0.000 3.368 0.034 H3 #26 O5 #19 3.170 -0.028 0.074 -0.102 0.000 3.368 0.034 H3 #26 O7 #21 2.530 0.525 0.964 -0.439 0.000 3.368 0.034 H4 #27 C1 #1 2.779 0.328 0.639 -0.312 0.000 3.633 0.027 H4 #27 C5 #5 2.977 0.088 0.281 -0.193 0.000 3.599 0.028 H4 #27 C9 #9 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028 H4 #27 N3 #13 2.615 0.800 1.293 -0.493 0.000 3.667 0.028 H4 #27 N4 #14 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H4 #27 O1 #15 2.826 0.035 0.226 -0.191 0.000 3.280 0.036 H4 #27 O6 #20 2.723 0.169 0.443 -0.274 0.000 3.368 0.034 H4 #27 O7 #21 3.009 -0.004 0.140 -0.144 0.000 3.368 0.034 H5 #28 C1 #1 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027 H5 #28 C5 #5 2.832 0.219 0.485 -0.266 0.000 3.599 0.028 H5 #28 C9 #9 2.968 0.093 0.290 -0.196 0.000 3.599 0.028 H5 #28 N3 #13 2.990 0.117 0.326 -0.209 0.000 3.667 0.028 H5 #28 N4 #14 2.811 0.320 0.630 -0.310 0.000 3.667 0.028 H5 #28 O7 #21 3.006 -0.003 0.142 -0.145 0.000 3.368 0.034 H5 #28 O9 #23 2.665 0.246 0.561 -0.315 0.000 3.368 0.034 H5 #28 H2 #25 2.286 0.235 0.470 -0.235 0.000 2.970 0.022 H6 #29 C1 #1 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H6 #29 C5 #5 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028 H6 #29 N3 #13 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 H6 #29 N4 #14 2.687 0.580 0.994 -0.414 0.000 3.667 0.028 H6 #29 O1 #15 2.546 0.349 0.723 -0.374 0.000 3.280 0.036 H6 #29 O9 #23 2.500 0.612 1.086 -0.474 0.000 3.368 0.034 H7 #30 C2 #2 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H7 #30 C4 #4 3.339 0.007 0.119 -0.113 0.000 3.793 0.025 H7 #30 C7 #7 3.166 0.008 0.137 -0.129 0.000 3.599 0.028 H7 #30 N1 #11 2.646 0.697 1.154 -0.457 0.000 3.667 0.028 H7 #30 N2 #12 3.795 -0.026 0.018 -0.044 0.000 3.667 0.028 H7 #30 O2 #16 3.025 -0.008 0.131 -0.139 0.000 3.368 0.034 H7 #30 O3 #17 3.023 -0.007 0.133 -0.140 0.000 3.368 0.034 H8 #31 C2 #2 2.979 0.086 0.278 -0.192 0.000 3.599 0.028 H8 #31 C4 #4 3.146 0.072 0.238 -0.166 0.000 3.793 0.025 H8 #31 C7 #7 2.911 0.137 0.359 -0.223 0.000 3.599 0.028 H8 #31 N1 #11 3.698 -0.028 0.025 -0.052 0.000 3.667 0.028 H8 #31 N2 #12 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028 H8 #31 O5 #19 3.210 -0.031 0.063 -0.094 0.000 3.368 0.034 H9 #32 C2 #2 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #32 C4 #4 2.740 0.609 1.011 -0.402 0.000 3.793 0.025 H9 #32 N1 #11 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028 H9 #32 N2 #12 2.518 1.201 1.828 -0.627 0.000 3.667 0.028 H9 #32 O4 #18 3.128 -0.024 0.087 -0.112 0.000 3.368 0.034 H9 #32 O5 #19 2.630 0.303 0.646 -0.343 0.000 3.368 0.034 H10 #33 C1 #1 2.933 0.139 0.359 -0.220 0.000 3.633 0.027 H10 #33 C3 #3 2.787 0.497 0.858 -0.361 0.000 3.793 0.025 H10 #33 C4 #4 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025 H10 #33 C6 #6 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028 H10 #33 C8 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H10 #33 N1 #11 3.477 -0.024 0.054 -0.079 0.000 3.667 0.028 H10 #33 N4 #14 3.187 0.018 0.157 -0.138 0.000 3.667 0.028 H10 #33 O1 #15 3.571 -0.029 0.012 -0.041 0.000 3.280 0.036 H10 #33 O8 #22 2.371 1.143 1.808 -0.664 0.000 3.368 0.034 H10 #33 H8 #31 2.888 -0.021 0.031 -0.052 0.000 2.970 0.022 H11 #34 C1 #1 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027 H11 #34 C3 #3 2.896 0.300 0.582 -0.282 0.000 3.793 0.025 H11 #34 C8 #8 2.822 0.231 0.503 -0.272 0.000 3.599 0.028 H11 #34 N1 #11 2.705 0.534 0.931 -0.397 0.000 3.667 0.028 H11 #34 O3 #17 2.524 0.543 0.990 -0.447 0.000 3.368 0.034 H11 #34 H7 #30 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022 H11 #34 H8 #31 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H12 #35 C1 #1 2.669 0.557 0.960 -0.404 0.000 3.633 0.027 H12 #35 C3 #3 3.513 -0.017 0.064 -0.081 0.000 3.793 0.025 H12 #35 N1 #11 2.830 0.292 0.589 -0.298 0.000 3.667 0.028 H12 #35 N4 #14 3.845 -0.026 0.015 -0.041 0.000 3.667 0.028 H12 #35 O1 #15 2.697 0.128 0.386 -0.258 0.000 3.280 0.036 H12 #35 O3 #17 2.694 0.205 0.499 -0.294 0.000 3.368 0.034 H12 #35 O8 #22 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAWXII RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20 N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9 C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11 F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5 H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5 H93 #21 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC H93 #21 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734 N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453 C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298 F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000 F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.33212 Bond Stretching 1.80541 Angle Bending 5.84501 Out-of-Plane Bending -0.05377 Stretch-Bend -1.02965 Bond Torsion Rotatable Bonds 0.60533 Ring Bonds 1.60466 Total Torsion 2.20999 Nonbonded vdW Repulsion 22.69783 vdW Attraction -14.54070 Net vdW 8.15713 Electrostatic 25.39800 RMS gradient = 1.60E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.089 9.579 C1 #1 C4 #4 30 20 0 1.565 1.507 0.058 0.851 3.977 C1 #1 N5 #5 30 40 0 1.316 1.298 0.018 0.188 8.447 C2 #2 C3 #3 30 20 0 1.502 1.507 -0.005 0.006 3.977 C2 #2 N7 #7 30 67 1 1.409 1.404 0.005 0.010 5.274 C3 #3 C4 #4 20 20 0 1.561 1.526 0.035 0.308 3.663 C3 #3 F11 #11 20 11 0 1.360 1.348 0.012 0.061 6.339 C3 #3 F12 #12 20 11 0 1.360 1.348 0.012 0.061 6.339 C4 #4 F13 #13 20 11 0 1.360 1.348 0.012 0.067 6.339 C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.062 6.339 N5 #5 C6 #6 40 1 0 1.450 1.446 0.004 0.005 4.922 N5 #5 H5 #15 40 28 0 1.025 1.018 0.007 0.022 6.576 C6 #6 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H63 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 N7 #7 N8 #8 67 9 0 1.267 1.258 0.009 0.037 6.752 N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.018 7.926 N8 #8 C9 #9 9 1 0 1.464 1.458 0.006 0.013 4.763 C9 #9 H91 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 H92 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H93 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.8054 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 30 30 20 4 91.753 95.513 -3.760 0.355 1.117 C2 C1 #1 N5 30 30 40 0 137.552 145.470 -7.918 1.024 0.706 C4 C1 #1 N5 20 30 40 0 130.690 134.526 -3.836 0.255 0.769 C1 C2 #2 C3 30 30 20 4 95.972 95.513 0.459 0.005 1.117 C1 C2 #2 N7 30 30 67 1 129.892 125.792 4.100 0.325 0.907 C3 C2 #2 N7 20 30 67 1 134.121 138.631 -4.510 0.324 0.704 C2 C3 #3 C4 30 20 20 4 86.548 85.303 1.245 0.047 1.399 C2 C3 #3 F11 30 20 11 0 117.322 120.309 -2.987 0.199 0.997 C2 C3 #3 F12 30 20 11 0 117.342 120.309 -2.967 0.196 0.997 C4 C3 #3 F11 20 20 11 0 115.161 116.673 -1.512 0.053 1.051 C4 C3 #3 F12 20 20 11 0 115.236 116.673 -1.437 0.048 1.051 F11 C3 #3 F12 11 20 11 0 105.083 108.020 -2.937 0.290 1.504 C1 C4 #4 C3 30 20 20 4 85.644 85.303 0.341 0.004 1.399 C1 C4 #4 F13 30 20 11 0 116.840 120.309 -3.469 0.269 0.997 C1 C4 #4 F14 30 20 11 0 117.116 120.309 -3.193 0.228 0.997 C3 C4 #4 F13 20 20 11 0 115.763 116.673 -0.910 0.019 1.051 C3 C4 #4 F14 20 20 11 0 115.735 116.673 -0.938 0.020 1.051 F13 C4 #4 F14 11 20 11 0 105.461 108.020 -2.559 0.220 1.504 C1 N5 #5 C6 30 40 1 0 123.652 118.604 5.048 0.552 1.024 C1 N5 #5 H5 30 40 28 0 120.139 119.230 0.909 0.012 0.656 C6 N5 #5 H5 1 40 28 0 114.478 112.374 2.104 0.066 0.689 N5 C6 #6 H61 40 1 5 0 110.575 109.870 0.705 0.008 0.719 N5 C6 #6 H62 40 1 5 0 111.156 109.870 1.286 0.026 0.719 N5 C6 #6 H63 40 1 5 0 109.717 109.870 -0.153 0.000 0.719 H61 C6 #6 H62 5 1 5 0 109.079 108.836 0.243 0.001 0.516 H61 C6 #6 H63 5 1 5 0 108.267 108.836 -0.569 0.004 0.516 H62 C6 #6 H63 5 1 5 0 107.962 108.836 -0.874 0.009 0.516 C2 N7 #7 N8 30 67 9 1 117.260 118.899 -1.639 0.068 1.142 C2 N7 #7 O10 30 67 32 1 115.783 114.854 0.929 0.026 1.370 N8 N7 #7 O10 9 67 32 0 126.955 125.531 1.424 0.058 1.325 N7 N8 #8 C9 67 9 1 0 112.140 106.413 5.727 0.960 1.391 N8 C9 #9 H91 9 1 5 0 111.613 109.894 1.719 0.047 0.733 N8 C9 #9 H92 9 1 5 0 108.719 109.894 -1.175 0.022 0.733 N8 C9 #9 H93 9 1 5 0 111.602 109.894 1.708 0.046 0.733 H91 C9 #9 H92 5 1 5 0 107.411 108.836 -1.425 0.023 0.516 H91 C9 #9 H93 5 1 5 0 109.892 108.836 1.056 0.013 0.516 H92 C9 #9 H93 5 1 5 0 107.416 108.836 -1.420 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 5.8450 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 30 30 20 4 91.753 -3.760 0.011 -0.077 0.705 C4 C1 #1 C2 20 30 30 4 91.753 -3.760 0.058 -0.225 0.413 C2 C1 #1 N5 30 30 40 0 137.552 -7.918 0.011 -0.069 0.300 N5 C1 #1 C2 40 30 30 0 137.552 -7.918 0.018 -0.107 0.300 C4 C1 #1 N5 20 30 40 0 130.690 -3.836 0.058 -0.167 0.300 N5 C1 #1 C4 40 30 20 0 130.690 -3.836 0.018 -0.052 0.300 C1 C2 #2 C3 30 30 20 4 95.972 0.459 0.011 0.009 0.705 C3 C2 #2 C1 20 30 30 4 95.972 0.459 -0.005 -0.002 0.413 C1 C2 #2 N7 30 30 67 2 129.892 4.100 0.011 0.036 0.300 N7 C2 #2 C1 67 30 30 2 129.892 4.100 0.005 0.016 0.300 C3 C2 #2 N7 20 30 67 2 134.121 -4.510 -0.005 0.016 0.300 N7 C2 #2 C3 67 30 20 2 134.121 -4.510 0.005 -0.017 0.300 C2 C3 #3 C4 30 20 20 4 86.548 1.245 -0.005 -0.008 0.529 C4 C3 #3 C2 20 20 30 4 86.548 1.245 0.035 0.038 0.340 C2 C3 #3 F11 30 20 11 0 117.322 -2.987 -0.005 0.010 0.300 F11 C3 #3 C2 11 20 30 0 117.322 -2.987 0.012 -0.026 0.300 C2 C3 #3 F12 30 20 11 0 117.342 -2.967 -0.005 0.010 0.300 F12 C3 #3 C2 11 20 30 0 117.342 -2.967 0.012 -0.026 0.300 C4 C3 #3 F11 20 20 11 0 115.161 -1.512 0.035 -0.040 0.300 F11 C3 #3 C4 11 20 20 0 115.161 -1.512 0.012 -0.013 0.300 C4 C3 #3 F12 20 20 11 0 115.236 -1.437 0.035 -0.038 0.300 F12 C3 #3 C4 11 20 20 0 115.236 -1.437 0.012 -0.013 0.300 F11 C3 #3 F12 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300 F12 C3 #3 F11 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300 C1 C4 #4 C3 30 20 20 4 85.644 0.341 0.058 0.026 0.529 C3 C4 #4 C1 20 20 30 4 85.644 0.341 0.035 0.010 0.340 C1 C4 #4 F13 30 20 11 0 116.840 -3.469 0.058 -0.151 0.300 F13 C4 #4 C1 11 20 30 0 116.840 -3.469 0.012 -0.032 0.300 C1 C4 #4 F14 30 20 11 0 117.116 -3.193 0.058 -0.139 0.300 F14 C4 #4 C1 11 20 30 0 117.116 -3.193 0.012 -0.028 0.300 C3 C4 #4 F13 20 20 11 0 115.763 -0.910 0.035 -0.024 0.300 F13 C4 #4 C3 11 20 20 0 115.763 -0.910 0.012 -0.008 0.300 C3 C4 #4 F14 20 20 11 0 115.735 -0.938 0.035 -0.025 0.300 F14 C4 #4 C3 11 20 20 0 115.735 -0.938 0.012 -0.008 0.300 F13 C4 #4 F14 11 20 11 0 105.461 -2.559 0.012 -0.024 0.300 F14 C4 #4 F13 11 20 11 0 105.461 -2.559 0.012 -0.023 0.300 C1 N5 #5 C6 30 40 1 0 123.652 5.048 0.018 0.068 0.300 C6 N5 #5 C1 1 40 30 0 123.652 5.048 0.004 0.014 0.300 C1 N5 #5 H5 30 40 28 0 120.139 0.909 0.018 0.012 0.300 H5 N5 #5 C1 28 40 30 0 120.139 0.909 0.007 0.002 0.100 C6 N5 #5 H5 1 40 28 0 114.478 2.104 0.004 0.005 0.238 H5 N5 #5 C6 28 40 1 0 114.478 2.104 0.007 0.003 0.091 N5 C6 #6 H61 40 1 5 0 110.575 0.705 0.004 0.002 0.335 H61 C6 #6 N5 5 1 40 0 110.575 0.705 0.002 0.000 0.023 N5 C6 #6 H62 40 1 5 0 111.156 1.286 0.004 0.004 0.335 H62 C6 #6 N5 5 1 40 0 111.156 1.286 0.002 0.000 0.023 N5 C6 #6 H63 40 1 5 0 109.717 -0.153 0.004 0.000 0.335 H63 C6 #6 N5 5 1 40 0 109.717 -0.153 0.001 0.000 0.023 H61 C6 #6 H62 5 1 5 0 109.079 0.243 0.002 0.000 0.115 H62 C6 #6 H61 5 1 5 0 109.079 0.243 0.002 0.000 0.115 H61 C6 #6 H63 5 1 5 0 108.267 -0.569 0.002 0.000 0.115 H63 C6 #6 H61 5 1 5 0 108.267 -0.569 0.001 0.000 0.115 H62 C6 #6 H63 5 1 5 0 107.962 -0.874 0.002 0.000 0.115 H63 C6 #6 H62 5 1 5 0 107.962 -0.874 0.001 0.000 0.115 C2 N7 #7 N8 30 67 9 2 117.260 -1.639 0.005 -0.006 0.300 N8 N7 #7 C2 9 67 30 2 117.260 -1.639 0.009 -0.011 0.300 C2 N7 #7 O10 30 67 32 1 115.783 0.929 0.005 0.004 0.300 O10 N7 #7 C2 32 67 30 1 115.783 0.929 0.006 0.004 0.300 N8 N7 #7 O10 9 67 32 0 126.955 1.424 0.009 0.009 0.300 O10 N7 #7 N8 32 67 9 0 126.955 1.424 0.006 0.006 0.300 N7 N8 #8 C9 67 9 1 0 112.140 5.727 0.009 0.038 0.300 C9 N8 #8 N7 1 9 67 0 112.140 5.727 0.006 0.027 0.300 N8 C9 #9 H91 9 1 5 0 111.613 1.719 0.006 0.011 0.418 H91 C9 #9 N8 5 1 9 0 111.613 1.719 0.003 0.000 0.040 N8 C9 #9 H92 9 1 5 0 108.719 -1.175 0.006 -0.008 0.418 H92 C9 #9 N8 5 1 9 0 108.719 -1.175 0.002 0.000 0.040 N8 C9 #9 H93 9 1 5 0 111.602 1.708 0.006 0.011 0.418 H93 C9 #9 N8 5 1 9 0 111.602 1.708 0.003 0.000 0.040 H91 C9 #9 H92 5 1 5 0 107.411 -1.425 0.003 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 109.892 1.056 0.003 0.001 0.115 H93 C9 #9 H91 5 1 5 0 109.892 1.056 0.003 0.001 0.115 H92 C9 #9 H93 5 1 5 0 107.416 -1.420 0.002 -0.001 0.115 H93 C9 #9 H92 5 1 5 0 107.416 -1.420 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0297 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C4 N5 #5 30 30 20 40 -0.549 0.000 0.010 C2 C1 N5 C4 #4 30 30 40 20 0.813 0.000 0.010 C4 C1 N5 C2 #2 20 30 40 30 -0.723 0.000 0.010 C1 C2 C3 N7 #7 30 30 20 67 -1.002 0.000 0.010 C1 C2 N7 C3 #3 30 30 67 20 1.299 0.000 0.010 C3 C2 N7 C1 #1 20 30 67 30 -1.388 0.000 0.010 C1 N5 C6 H5 #15 30 40 1 28 -13.646 -0.020 -0.005 C1 N5 H5 C6 #6 30 40 28 1 13.126 -0.019 -0.005 C6 N5 H5 C1 #1 1 40 28 30 -12.462 -0.017 -0.005 C2 N7 N8 O10 #10 30 67 9 32 0.496 0.000 0.070 C2 N7 O10 N8 #8 30 67 32 9 -0.489 0.000 0.070 N8 N7 O10 C2 #2 9 67 32 30 0.552 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0538 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 30 30 20 20 4 -2.289 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F11 30 30 20 11 0 -118.921 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F12 30 30 20 11 0 114.433 0.000 0.000 0.000 0.000 C1 C2 #2 N7 #7 N8 30 30 67 9 1 -175.939 0.009 0.000 1.800 0.000 C1 C2 #2 N7 #7 O10 30 30 67 32 1 4.612 0.012 0.000 1.800 0.000 C1 C4 #4 C3 #3 C2 30 20 20 30 4 1.976 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 F11 30 20 20 11 0 120.642 0.200 0.000 0.000 0.200 C1 C4 #4 C3 #3 F12 30 20 20 11 0 -116.726 0.199 0.000 0.000 0.200 C1 N5 #5 C6 #6 H61 30 40 1 5 0 68.785 0.013 0.000 0.000 0.250 C1 N5 #5 C6 #6 H62 30 40 1 5 0 -52.523 0.009 0.000 0.000 0.250 C1 N5 #5 C6 #6 H63 30 40 1 5 0 -171.862 0.011 0.000 0.000 0.250 C2 C1 #1 C4 #4 C3 30 30 20 20 4 -2.189 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F13 30 30 20 11 0 114.555 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F14 30 30 20 11 0 -118.948 0.000 0.000 0.000 0.000 C2 C1 #1 N5 #5 C6 30 30 40 1 0 -170.523 0.098 0.000 3.600 0.000 C2 C1 #1 N5 #5 H5 30 30 40 28 0 -6.355 0.044 0.000 3.600 0.000 C2 C3 #3 C4 #4 F13 30 20 20 11 0 -115.801 0.198 0.000 0.000 0.200 C2 C3 #3 C4 #4 F14 30 20 20 11 0 120.058 0.200 0.000 0.000 0.200 C2 N7 #7 N8 #8 C9 30 67 9 1 0 -179.803 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 20 30 30 20 4 2.281 0.003 0.000 1.800 0.000 C3 C2 #2 C1 #1 N5 20 30 30 40 0 -178.532 0.008 0.000 12.000 0.000 C3 C2 #2 N7 #7 N8 20 30 67 9 1 2.252 0.003 0.000 1.800 0.000 C3 C2 #2 N7 #7 O10 20 30 67 32 1 -177.197 0.004 0.000 1.800 0.000 C3 C4 #4 C1 #1 N5 20 20 30 40 0 178.535 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.025 0.003 0.000 12.000 0.000 C4 C1 #1 N5 #5 C6 20 30 40 1 0 8.405 0.077 0.000 3.600 0.000 C4 C1 #1 N5 #5 H5 20 30 40 28 0 172.573 0.060 0.000 3.600 0.000 C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.107 0.000 0.000 0.000 0.000 N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.162 0.000 0.000 12.000 0.000 N5 C1 #1 C4 #4 F13 40 30 20 11 0 -64.721 0.000 0.000 0.000 0.000 N5 C1 #1 C4 #4 F14 40 30 20 11 0 61.776 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F11 67 30 20 11 2 62.474 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F12 67 30 20 11 2 -64.172 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.547 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.846 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.854 0.000 0.000 0.000 0.000 C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.424 0.001 0.000 12.000 0.000 F11 C3 #3 C4 #4 F13 11 20 20 11 0 2.865 0.199 0.000 0.000 0.200 F11 C3 #3 C4 #4 F14 11 20 20 11 0 -121.277 0.200 0.000 0.000 0.200 F12 C3 #3 C4 #4 F13 11 20 20 11 0 125.497 0.196 0.000 0.000 0.200 F12 C3 #3 C4 #4 F14 11 20 20 11 0 1.356 0.200 0.000 0.000 0.200 H5 N5 #5 C6 #6 H61 28 40 1 5 0 -96.191 0.038 0.000 -0.097 0.203 H5 N5 #5 C6 #6 H62 28 40 1 5 0 142.501 0.104 0.000 -0.097 0.203 H5 N5 #5 C6 #6 H63 28 40 1 5 0 23.162 0.122 0.000 -0.097 0.203 TOTAL TORSION STRAIN ENERGY = 2.2100 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.160 8.157 22.698 -14.541 25.398 0.605 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 C3 #3 3.440 0.022 0.345 -0.324 -45.418 3.914 0.070 C6 #6 C2 #2 3.768 -0.044 0.178 -0.222 -4.936 4.075 0.067 C6 #6 C3 #3 4.391 -0.050 0.016 -0.066 20.258 3.938 0.068 C6 #6 C4 #4 3.144 0.416 1.000 -0.584 21.123 3.938 0.068 N7 #7 C4 #4 3.509 -0.021 0.252 -0.273 46.585 3.891 0.070 N7 #7 N5 #5 3.235 0.172 0.631 -0.459 -59.626 3.866 0.072 N8 #8 C1 #1 3.585 -0.006 0.272 -0.278 1.242 4.015 0.066 N8 #8 C3 #3 3.036 0.561 1.227 -0.666 -26.835 3.867 0.069 N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.611 3.867 0.069 N8 #8 N5 #5 4.465 -0.043 0.010 -0.054 28.892 3.841 0.072 C9 #9 C2 #2 3.589 0.017 0.321 -0.304 -3.452 4.075 0.067 C9 #9 C3 #3 4.495 -0.045 0.012 -0.057 13.194 3.938 0.068 O10 #10 C1 #1 2.836 1.743 2.848 -1.105 2.185 3.955 0.064 O10 #10 C3 #3 3.743 -0.069 0.082 -0.151 -30.508 3.795 0.069 O10 #10 C4 #4 4.202 -0.052 0.018 -0.071 -36.286 3.795 0.069 O10 #10 N5 #5 3.027 0.395 0.992 -0.596 59.227 3.767 0.072 O10 #10 C9 #9 2.607 2.979 4.536 -1.557 -14.597 3.795 0.069 F11 #11 C1 #1 3.161 0.121 0.415 -0.294 0.925 3.797 0.045 F11 #11 N7 #7 3.318 -0.046 0.125 -0.171 -19.987 3.532 0.057 F11 #11 N8 #8 3.360 -0.055 0.096 -0.151 13.148 3.494 0.058 F12 #12 C1 #1 3.124 0.156 0.472 -0.316 0.935 3.797 0.045 F12 #12 N7 #7 3.328 -0.047 0.120 -0.168 -19.927 3.532 0.057 F12 #12 N8 #8 3.353 -0.054 0.099 -0.153 13.175 3.494 0.058 F13 #13 C2 #2 3.099 0.184 0.518 -0.334 4.832 3.797 0.045 F13 #13 N5 #5 3.264 -0.029 0.169 -0.198 19.416 3.568 0.055 F13 #13 C6 #6 3.374 -0.040 0.118 -0.159 -10.667 3.604 0.052 F13 #13 F11 #11 2.731 -0.040 0.251 -0.290 7.952 2.992 0.080 F13 #13 F12 #12 3.497 -0.047 0.010 -0.057 6.235 2.992 0.080 F14 #14 C2 #2 3.137 0.143 0.452 -0.308 4.774 3.797 0.045 F14 #14 N5 #5 3.252 -0.026 0.177 -0.203 19.490 3.568 0.055 F14 #14 C6 #6 3.451 -0.048 0.089 -0.137 -10.432 3.604 0.052 F14 #14 F11 #11 3.469 -0.049 0.012 -0.061 6.285 2.992 0.080 F14 #14 F12 #12 2.732 -0.040 0.251 -0.290 7.951 2.992 0.080 H5 #15 C2 #2 2.832 0.086 0.292 -0.207 -7.087 3.403 0.031 H5 #15 C4 #4 3.522 -0.028 0.013 -0.041 20.471 3.276 0.033 H5 #15 O10 #10 2.517 -0.019 0.017 -0.035 -32.751 2.494 0.019 H61 #16 C1 #1 2.830 0.409 0.736 -0.327 0.000 3.793 0.025 H61 #16 C4 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H61 #16 F13 #13 3.081 -0.038 0.026 -0.064 0.000 2.981 0.040 H61 #16 H5 #15 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021 H62 #17 C1 #1 2.740 0.610 1.012 -0.402 0.000 3.793 0.025 H62 #17 C4 #4 2.996 0.076 0.261 -0.185 0.000 3.599 0.028 H62 #17 F13 #13 3.279 -0.031 0.012 -0.043 0.000 2.981 0.040 H62 #17 F14 #14 2.863 -0.037 0.067 -0.104 0.000 2.981 0.040 H62 #17 H5 #15 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021 H63 #18 C1 #1 3.315 0.012 0.130 -0.118 0.000 3.793 0.025 H63 #18 H5 #15 2.280 0.086 0.244 -0.158 0.000 2.792 0.021 H91 #19 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025 H91 #19 N7 #7 2.603 0.582 1.016 -0.434 0.000 3.526 0.030 H91 #19 O10 #10 2.617 0.327 0.681 -0.354 0.000 3.368 0.034 H92 #20 N7 #7 3.185 -0.010 0.109 -0.118 0.000 3.526 0.030 H92 #20 O10 #10 3.688 -0.027 0.011 -0.038 0.000 3.368 0.034 H93 #21 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025 H93 #21 N7 #7 2.605 0.576 1.008 -0.432 0.000 3.526 0.030 H93 #21 O10 #10 2.616 0.329 0.684 -0.355 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAWYUV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2 C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7 H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136 C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 H8 #17 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 20.92222 Bond Stretching 2.05204 Angle Bending 12.88627 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35918 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.29100 Total Torsion 0.29100 Nonbonded vdW Repulsion 42.61934 vdW Attraction -19.41713 Net vdW 23.20221 Electrostatic -17.15012 RMS gradient = 1.65E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #5 12 2 0 1.727 1.720 0.007 0.011 3.390 O1 #2 C2 #3 6 3 0 1.384 1.355 0.029 0.340 5.801 O1 #2 C9 #10 6 37 0 1.409 1.376 0.033 0.409 5.614 C2 #3 C3 #4 3 2 1 1.466 1.468 -0.002 0.002 4.565 C2 #3 O11 #12 3 7 0 1.225 1.222 0.003 0.011 12.950 C3 #4 C4 #5 2 2 0 1.335 1.333 0.002 0.004 9.505 C3 #4 H3 #13 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #5 C10 #11 2 37 1 1.463 1.449 0.014 0.070 5.007 C5 #6 C6 #7 37 37 0 1.400 1.374 0.026 0.265 5.573 C5 #6 C10 #11 37 37 0 1.401 1.374 0.027 0.283 5.573 C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.160 5.573 C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #8 C8 #9 37 37 0 1.391 1.374 0.017 0.117 5.573 C7 #8 H7 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.173 5.573 C8 #9 H8 #17 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #10 C10 #11 37 37 0 1.396 1.374 0.022 0.191 5.573 TOTAL BOND STRAIN ENERGY = 2.0520 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #2 C9 3 6 37 0 121.359 95.300 26.059 7.478 0.614 O1 C2 #3 C3 6 3 2 1 117.155 106.510 10.645 2.143 0.932 O1 C2 #3 O11 6 3 7 0 122.287 124.425 -2.138 0.118 1.155 C3 C2 #3 O11 2 3 7 1 120.559 122.623 -2.064 0.089 0.936 C2 C3 #4 C4 3 2 2 1 122.125 111.297 10.828 1.295 0.545 C2 C3 #4 H3 3 2 5 1 115.461 117.291 -1.830 0.036 0.487 C4 C3 #4 H3 2 2 5 0 122.414 121.004 1.410 0.023 0.535 CL1 C4 #5 C3 12 2 2 0 119.166 120.132 -0.966 0.019 0.931 CL1 C4 #5 C10 12 2 37 1 120.461 116.136 4.325 0.388 0.976 C3 C4 #5 C10 2 2 37 1 120.373 117.508 2.865 0.105 0.598 C6 C5 #6 C10 37 37 37 0 120.697 119.977 0.720 0.008 0.669 C6 C5 #6 H5 37 37 5 0 118.051 120.571 -2.520 0.080 0.563 C10 C5 #6 H5 37 37 5 0 121.252 120.571 0.681 0.006 0.563 C5 C6 #7 C7 37 37 37 0 120.372 119.977 0.395 0.002 0.669 C5 C6 #7 H6 37 37 5 0 119.780 120.571 -0.791 0.008 0.563 C7 C6 #7 H6 37 37 5 0 119.848 120.571 -0.723 0.006 0.563 C6 C7 #8 C8 37 37 37 0 119.754 119.977 -0.223 0.001 0.669 C6 C7 #8 H7 37 37 5 0 120.122 120.571 -0.449 0.002 0.563 C8 C7 #8 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C7 C8 #9 C9 37 37 37 0 119.221 119.977 -0.756 0.008 0.669 C7 C8 #9 H8 37 37 5 0 120.386 120.571 -0.185 0.000 0.563 C9 C8 #9 H8 37 37 5 0 120.393 120.571 -0.178 0.000 0.563 O1 C9 #10 C8 6 37 37 0 116.396 116.495 -0.099 0.000 0.968 O1 C9 #10 C10 6 37 37 0 121.303 116.495 4.808 0.474 0.968 C8 C9 #10 C10 37 37 37 0 122.301 119.977 2.324 0.078 0.669 C4 C10 #11 C5 2 37 37 1 124.660 119.695 4.965 0.371 0.712 C4 C10 #11 C9 2 37 37 1 117.685 119.695 -2.010 0.064 0.712 C5 C10 #11 C9 37 37 37 0 117.655 119.977 -2.322 0.080 0.669 TOTAL ANGLE STRAIN ENERGY = 12.8863 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #2 C9 3 6 37 0 121.359 26.059 0.029 -0.433 -0.225 C9 O1 #2 C2 37 6 3 0 121.359 26.059 0.033 -0.689 -0.320 O1 C2 #3 C3 6 3 2 1 117.155 10.645 0.029 0.372 0.473 C3 C2 #3 O1 2 3 6 1 117.155 10.645 -0.002 -0.024 0.429 O1 C2 #3 O11 6 3 7 0 122.287 -2.138 0.029 -0.078 0.494 O11 C2 #3 O1 7 3 6 0 122.287 -2.138 0.003 -0.011 0.578 C3 C2 #3 O11 2 3 7 1 120.559 -2.064 -0.002 0.002 0.214 O11 C2 #3 C3 7 3 2 1 120.559 -2.064 0.003 -0.014 0.794 C2 C3 #4 C4 3 2 2 2 122.125 10.828 -0.002 -0.007 0.112 C4 C3 #4 C2 2 2 3 2 122.125 10.828 0.002 0.010 0.155 C2 C3 #4 H3 3 2 5 1 115.461 -1.830 -0.002 0.003 0.264 H3 C3 #4 C2 5 2 3 1 115.461 -1.830 0.000 0.000 0.156 C4 C3 #4 H3 2 2 5 0 122.414 1.410 0.002 0.002 0.207 H3 C3 #4 C4 5 2 2 0 122.414 1.410 0.000 0.000 0.157 CL1 C4 #5 C3 12 2 2 0 119.166 -0.966 0.007 -0.008 0.500 C3 C4 #5 CL1 2 2 12 0 119.166 -0.966 0.002 -0.002 0.300 CL1 C4 #5 C10 12 2 37 2 120.461 4.325 0.007 0.036 0.500 C10 C4 #5 CL1 37 2 12 2 120.461 4.325 0.014 0.046 0.300 C3 C4 #5 C10 2 2 37 2 120.373 2.865 0.002 0.002 0.143 C10 C4 #5 C3 37 2 2 2 120.373 2.865 0.014 0.018 0.172 C6 C5 #6 C10 37 37 37 0 120.697 0.720 0.026 -0.020 -0.411 C10 C5 #6 C6 37 37 37 0 120.697 0.720 0.027 -0.020 -0.411 C6 C5 #6 H5 37 37 5 0 118.051 -2.520 0.026 -0.042 0.250 H5 C5 #6 C6 5 37 37 0 118.051 -2.520 0.004 -0.006 0.279 C10 C5 #6 H5 37 37 5 0 121.252 0.681 0.027 0.012 0.250 H5 C5 #6 C10 5 37 37 0 121.252 0.681 0.004 0.002 0.279 C5 C6 #7 C7 37 37 37 0 120.372 0.395 0.026 -0.011 -0.411 C7 C6 #7 C5 37 37 37 0 120.372 0.395 0.020 -0.008 -0.411 C5 C6 #7 H6 37 37 5 0 119.780 -0.791 0.026 -0.013 0.250 H6 C6 #7 C5 5 37 37 0 119.780 -0.791 0.004 -0.002 0.279 C7 C6 #7 H6 37 37 5 0 119.848 -0.723 0.020 -0.009 0.250 H6 C6 #7 C7 5 37 37 0 119.848 -0.723 0.004 -0.002 0.279 C6 C7 #8 C8 37 37 37 0 119.754 -0.223 0.020 0.005 -0.411 C8 C7 #8 C6 37 37 37 0 119.754 -0.223 0.017 0.004 -0.411 C6 C7 #8 H7 37 37 5 0 120.122 -0.449 0.020 -0.006 0.250 H7 C7 #8 C6 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279 C8 C7 #8 H7 37 37 5 0 120.123 -0.448 0.017 -0.005 0.250 H7 C7 #8 C8 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 C7 C8 #9 C9 37 37 37 0 119.221 -0.756 0.017 0.014 -0.411 C9 C8 #9 C7 37 37 37 0 119.221 -0.756 0.021 0.017 -0.411 C7 C8 #9 H8 37 37 5 0 120.386 -0.185 0.017 -0.002 0.250 H8 C8 #9 C7 5 37 37 0 120.386 -0.185 0.002 0.000 0.279 C9 C8 #9 H8 37 37 5 0 120.393 -0.178 0.021 -0.002 0.250 H8 C8 #9 C9 5 37 37 0 120.393 -0.178 0.002 0.000 0.279 O1 C9 #10 C8 6 37 37 0 116.396 -0.099 0.033 -0.007 0.830 C8 C9 #10 O1 37 37 6 0 116.396 -0.099 0.021 -0.002 0.339 O1 C9 #10 C10 6 37 37 0 121.303 4.808 0.033 0.330 0.830 C10 C9 #10 O1 37 37 6 0 121.303 4.808 0.022 0.091 0.339 C8 C9 #10 C10 37 37 37 0 122.301 2.324 0.021 -0.051 -0.411 C10 C9 #10 C8 37 37 37 0 122.301 2.324 0.022 -0.054 -0.411 C4 C10 #11 C5 2 37 37 1 124.660 4.965 0.014 0.057 0.321 C5 C10 #11 C4 37 37 2 1 124.660 4.965 0.027 0.080 0.235 C4 C10 #11 C9 2 37 37 1 117.685 -2.010 0.014 -0.023 0.321 C9 C10 #11 C4 37 37 2 1 117.685 -2.010 0.022 -0.026 0.235 C5 C10 #11 C9 37 37 37 0 117.655 -2.322 0.027 0.065 -0.411 C9 C10 #11 C5 37 37 37 0 117.655 -2.322 0.022 0.054 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3592 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 O11 #12 6 3 2 7 0.000 0.000 0.127 O1 C2 O11 C3 #4 6 3 7 2 0.000 0.000 0.127 C3 C2 O11 O1 #2 2 3 7 6 0.000 0.000 0.127 C2 C3 C4 H3 #13 3 2 2 5 0.000 0.000 0.012 C2 C3 H3 C4 #5 3 2 5 2 0.000 0.000 0.012 C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012 CL1 C4 C3 C10 #11 12 2 2 37 0.000 0.000 0.020 CL1 C4 C10 C3 #4 12 2 37 2 0.000 0.000 0.020 C3 C4 C10 CL1 #1 2 2 37 12 0.000 0.000 0.020 C6 C5 C10 H5 #14 37 37 37 5 0.000 0.000 0.015 C6 C5 H5 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #9 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #17 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #8 37 37 5 37 0.000 0.000 0.015 O1 C9 C8 C10 #11 6 37 37 37 0.000 0.000 0.048 O1 C9 C10 C8 #9 6 37 37 37 0.000 0.000 0.048 C8 C9 C10 O1 #2 37 37 37 6 0.000 0.000 0.048 C4 C10 C5 C9 #10 2 37 37 37 0.000 0.000 0.031 C4 C10 C9 C5 #6 2 37 37 37 0.000 0.000 0.031 C5 C10 C9 C4 #5 37 37 37 2 0.000 0.000 0.031 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #5 C3 #4 C2 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000 CL1 C4 #5 C3 #4 H3 12 2 2 5 0 0.000 0.000 0.000 12.000 0.000 CL1 C4 #5 C10 #11 C5 12 2 37 37 1 -0.003 0.000 0.000 2.000 0.000 CL1 C4 #5 C10 #11 C9 12 2 37 37 1 179.999 0.000 0.000 2.000 0.000 O1 C2 #3 C3 #4 C4 6 3 2 2 1 0.002 -0.143 -0.143 1.466 0.000 O1 C2 #3 C3 #4 H3 6 3 2 5 1 -179.998 0.000 0.359 1.539 0.194 O1 C9 #10 C8 #9 C7 6 37 37 37 0 179.998 0.000 0.000 7.000 0.000 O1 C9 #10 C8 #9 H8 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000 O1 C9 #10 C10 #11 C4 6 37 37 2 0 -0.001 0.000 0.000 7.000 0.000 O1 C9 #10 C10 #11 C5 6 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C2 O1 #2 C9 #10 C8 3 6 37 37 0 -179.999 0.000 0.000 2.576 0.000 C2 O1 #2 C9 #10 C10 3 6 37 37 0 0.002 0.000 0.000 2.576 0.000 C2 C3 #4 C4 #5 C10 3 2 2 37 0 -0.001 0.000 0.000 12.000 0.000 C3 C2 #3 O1 #2 C9 2 3 6 37 2 -0.002 0.000 0.000 5.500 0.000 C3 C4 #5 C10 #11 C5 2 2 37 37 1 179.998 0.000 0.000 1.542 0.434 C3 C4 #5 C10 #11 C9 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434 C4 C3 #4 C2 #3 O11 2 2 3 7 1 179.998 0.000 0.362 1.978 0.000 C4 C10 #11 C5 #6 C6 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C4 C10 #11 C5 #6 H5 2 37 37 5 0 0.005 0.000 0.000 7.000 0.000 C4 C10 #11 C9 #10 C8 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C10 #11 C9 #10 C8 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C6 C5 #6 C10 #11 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C8 C7 #8 C6 #7 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 O1 #2 C2 #3 O11 37 6 3 7 0 -179.999 0.000 0.635 5.890 -0.446 C9 C8 #9 C7 #8 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C10 #11 C5 #6 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C10 C4 #5 C3 #4 H3 37 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C10 C5 #6 C6 #7 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 O11 C2 #3 C3 #4 H3 7 3 2 5 1 -0.001 0.000 0.000 2.046 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H7 C7 #8 C8 #9 H8 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.2910 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 6.052 23.202 42.619 -19.417 -17.150 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 CL1 #1 4.536 -0.076 0.016 -0.092 2.357 3.866 0.132 C2 #3 CL1 #1 4.037 -0.136 0.137 -0.273 -6.020 4.038 0.136 C4 #5 O1 #2 2.810 1.783 2.890 -1.107 -2.260 3.936 0.063 C5 #6 CL1 #1 3.153 1.739 3.336 -1.597 1.633 4.142 0.136 C5 #6 O1 #2 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063 C5 #6 C2 #3 4.254 -0.063 0.041 -0.104 -8.166 4.095 0.067 C5 #6 C3 #4 3.732 -0.001 0.288 -0.290 1.339 4.193 0.068 C6 #7 CL1 #1 4.553 -0.107 0.040 -0.147 1.515 4.142 0.136 C6 #7 O1 #2 4.172 -0.056 0.029 -0.086 2.743 3.936 0.063 C6 #7 C4 #5 3.807 -0.028 0.227 -0.255 -1.081 4.193 0.068 C7 #8 O1 #2 3.664 -0.046 0.154 -0.200 2.339 3.936 0.063 C7 #8 C4 #5 4.282 -0.066 0.052 -0.118 -1.283 4.193 0.068 C8 #9 C2 #3 3.671 -0.012 0.261 -0.273 -7.085 4.095 0.067 C8 #9 C3 #4 4.182 -0.068 0.070 -0.138 1.596 4.193 0.068 C8 #9 C4 #5 3.753 -0.010 0.269 -0.279 -1.096 4.193 0.068 C8 #9 C5 #6 2.793 3.985 5.845 -1.860 1.971 4.193 0.068 C9 #10 CL1 #1 4.043 -0.134 0.186 -0.319 -0.703 4.142 0.136 C9 #10 C3 #4 2.788 4.048 5.927 -1.879 -0.982 4.193 0.068 C9 #10 C6 #7 2.764 4.397 6.381 -1.984 -1.095 4.193 0.068 C10 #11 C2 #3 2.855 2.473 3.848 -1.375 1.718 4.095 0.067 C10 #11 C7 #8 2.821 3.617 5.363 -1.746 -0.370 4.193 0.068 O11 #12 C4 #5 3.552 -0.024 0.206 -0.230 -4.399 3.916 0.061 O11 #12 C9 #10 3.563 -0.027 0.198 -0.225 -3.241 3.916 0.061 O11 #12 C10 #11 4.080 -0.057 0.036 -0.093 -1.302 3.916 0.061 H3 #13 CL1 #1 2.821 0.689 1.313 -0.624 -1.822 3.713 0.053 H3 #13 O1 #2 3.384 -0.035 0.028 -0.063 -2.529 3.325 0.035 H3 #13 C9 #10 3.870 -0.024 0.019 -0.043 1.048 3.793 0.025 H3 #13 C10 #11 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025 H3 #13 O11 #12 2.556 0.329 0.694 -0.365 -8.172 3.280 0.036 H5 #14 CL1 #1 2.771 0.874 1.574 -0.699 -2.472 3.713 0.053 H5 #14 C4 #5 2.811 0.446 0.788 -0.342 1.457 3.793 0.025 H5 #14 C7 #8 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H5 #14 C8 #9 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #14 C9 #10 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025 H6 #15 C8 #9 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H6 #15 C9 #10 3.852 -0.024 0.020 -0.044 1.053 3.793 0.025 H6 #15 C10 #11 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025 H6 #15 H5 #14 2.452 0.070 0.220 -0.150 2.239 2.970 0.022 H7 #16 C5 #6 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H7 #16 C9 #10 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025 H7 #16 C10 #11 3.908 -0.024 0.017 -0.040 0.357 3.793 0.025 H7 #16 H6 #15 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H8 #17 O1 #2 2.592 0.319 0.674 -0.355 -3.288 3.325 0.035 H8 #17 C5 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H8 #17 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #17 C10 #11 3.424 -0.008 0.088 -0.096 0.305 3.793 0.025 H8 #17 H7 #16 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAYWEF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 PI PAIR ON O OR S 11 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6 O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1 C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32 C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5 H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5 H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5 H252 #25 5 H261 #26 5 H262 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3 O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC H252 #25 HC H261 #26 HC H262 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551 O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000 C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700 C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000 O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000 C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -244.65194 Bond Stretching 2.36936 Angle Bending 12.07376 Out-of-Plane Bending 0.00000 Stretch-Bend -1.73936 Bond Torsion Rotatable Bonds 0.10320 Ring Bonds -5.04597 Total Torsion -4.94277 Nonbonded vdW Repulsion 31.34364 vdW Attraction -24.15036 Net vdW 7.19328 Electrostatic -259.60622 RMS gradient = 1.39E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243 P1 #1 O11 #4 25 6 0 1.606 1.630 -0.024 0.235 5.243 P1 #1 O13 #5 25 6 0 1.614 1.630 -0.016 0.096 5.243 P1 #1 O14 #6 25 32 0 1.494 1.510 -0.016 0.155 8.296 P2 #2 O2 #3 25 6 0 1.592 1.630 -0.038 0.597 5.243 P2 #2 O21 #10 25 6 0 1.614 1.630 -0.016 0.095 5.243 P2 #2 O23 #11 25 6 0 1.606 1.630 -0.024 0.234 5.243 P2 #2 O24 #12 25 32 0 1.494 1.510 -0.016 0.155 8.296 O11 #4 C16 #9 6 1 0 1.415 1.418 -0.003 0.003 5.047 O13 #5 C14 #7 6 1 0 1.416 1.418 -0.002 0.002 5.047 C14 #7 C15 #8 1 1 0 1.520 1.508 0.012 0.045 4.258 C14 #7 H141 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #7 H142 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C15 #8 C16 #9 1 1 0 1.520 1.508 0.012 0.043 4.258 C15 #8 H151 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C15 #8 H152 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C16 #9 H161 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C16 #9 H162 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 O21 #10 C26 #15 6 1 0 1.416 1.418 -0.002 0.002 5.047 O23 #11 C24 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047 C24 #13 C25 #14 1 1 0 1.520 1.508 0.012 0.043 4.258 C24 #13 H241 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C24 #13 H242 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C25 #14 C26 #15 1 1 0 1.520 1.508 0.012 0.045 4.258 C25 #14 H251 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C25 #14 H252 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C26 #15 H261 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C26 #15 H262 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3694 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 P1 #1 O11 6 25 6 0 106.072 99.311 6.761 1.689 1.769 O2 P1 #1 O13 6 25 6 0 102.865 99.311 3.554 0.478 1.769 O2 P1 #1 O14 6 25 32 0 114.706 109.688 5.018 0.799 1.501 O11 P1 #1 O13 6 25 6 0 102.578 99.311 3.267 0.404 1.769 O11 P1 #1 O14 6 25 32 0 115.739 109.688 6.051 1.154 1.501 O13 P1 #1 O14 6 25 32 0 113.390 109.688 3.702 0.439 1.501 O2 P2 #2 O21 6 25 6 0 102.863 99.311 3.552 0.477 1.769 O2 P2 #2 O23 6 25 6 0 106.073 99.311 6.762 1.689 1.769 O2 P2 #2 O24 6 25 32 0 114.706 109.688 5.018 0.800 1.501 O21 P2 #2 O23 6 25 6 0 102.579 99.311 3.268 0.405 1.769 O21 P2 #2 O24 6 25 32 0 113.391 109.688 3.703 0.440 1.501 O23 P2 #2 O24 6 25 32 0 115.738 109.688 6.050 1.153 1.501 P1 O2 #3 P2 25 6 25 0 122.906 129.375 -6.469 0.745 0.777 P1 O11 #4 C16 25 6 1 0 118.215 115.581 2.634 0.164 1.095 P1 O13 #5 C14 25 6 1 0 117.682 115.581 2.101 0.104 1.095 O13 C14 #7 C15 6 1 1 0 110.507 108.133 2.374 0.121 0.992 O13 C14 #7 H141 6 1 5 0 109.369 108.577 0.792 0.011 0.781 O13 C14 #7 H142 6 1 5 0 107.939 108.577 -0.638 0.007 0.781 C15 C14 #7 H141 1 1 5 0 111.346 110.549 0.797 0.009 0.636 C15 C14 #7 H142 1 1 5 0 109.949 110.549 -0.600 0.005 0.636 H141 C14 #7 H142 5 1 5 0 107.626 108.836 -1.210 0.017 0.516 C14 C15 #8 C16 1 1 1 0 110.390 109.608 0.782 0.011 0.851 C14 C15 #8 H151 1 1 5 0 110.414 110.549 -0.135 0.000 0.636 C14 C15 #8 H152 1 1 5 0 108.591 110.549 -1.958 0.054 0.636 C16 C15 #8 H151 1 1 5 0 110.408 110.549 -0.141 0.000 0.636 C16 C15 #8 H152 1 1 5 0 108.603 110.549 -1.946 0.054 0.636 H151 C15 #8 H152 5 1 5 0 108.371 108.836 -0.465 0.002 0.516 O11 C16 #9 C15 6 1 1 0 110.242 108.133 2.109 0.095 0.992 O11 C16 #9 H161 6 1 5 0 108.025 108.577 -0.552 0.005 0.781 O11 C16 #9 H162 6 1 5 0 109.616 108.577 1.039 0.018 0.781 C15 C16 #9 H161 1 1 5 0 110.050 110.549 -0.499 0.003 0.636 C15 C16 #9 H162 1 1 5 0 111.123 110.549 0.574 0.005 0.636 H161 C16 #9 H162 5 1 5 0 107.699 108.836 -1.137 0.015 0.516 P2 O21 #10 C26 25 6 1 0 117.681 115.581 2.100 0.104 1.095 P2 O23 #11 C24 25 6 1 0 118.215 115.581 2.634 0.163 1.095 O23 C24 #13 C25 6 1 1 0 110.244 108.133 2.111 0.095 0.992 O23 C24 #13 H241 6 1 5 0 108.027 108.577 -0.550 0.005 0.781 O23 C24 #13 H242 6 1 5 0 109.616 108.577 1.039 0.018 0.781 C25 C24 #13 H241 1 1 5 0 110.050 110.549 -0.499 0.003 0.636 C25 C24 #13 H242 1 1 5 0 111.117 110.549 0.568 0.004 0.636 H241 C24 #13 H242 5 1 5 0 107.702 108.836 -1.134 0.015 0.516 C24 C25 #14 C26 1 1 1 0 110.392 109.608 0.784 0.011 0.851 C24 C25 #14 H251 1 1 5 0 110.411 110.549 -0.138 0.000 0.636 C24 C25 #14 H252 1 1 5 0 108.601 110.549 -1.948 0.054 0.636 C26 C25 #14 H251 1 1 5 0 110.416 110.549 -0.133 0.000 0.636 C26 C25 #14 H252 1 1 5 0 108.589 110.549 -1.960 0.054 0.636 H251 C25 #14 H252 5 1 5 0 108.368 108.836 -0.468 0.002 0.516 O21 C26 #15 C25 6 1 1 0 110.507 108.133 2.374 0.120 0.992 O21 C26 #15 H261 6 1 5 0 109.368 108.577 0.791 0.011 0.781 O21 C26 #15 H262 6 1 5 0 107.938 108.577 -0.639 0.007 0.781 C25 C26 #15 H261 1 1 5 0 111.344 110.549 0.795 0.009 0.636 C25 C26 #15 H262 1 1 5 0 109.950 110.549 -0.599 0.005 0.636 H261 C26 #15 H262 5 1 5 0 107.630 108.836 -1.206 0.017 0.516 TOTAL ANGLE STRAIN ENERGY = 12.0738 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 P1 #1 O11 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300 O11 P1 #1 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300 O2 P1 #1 O13 6 25 6 0 102.865 3.554 -0.038 -0.103 0.300 O13 P1 #1 O2 6 25 6 0 102.865 3.554 -0.016 -0.042 0.300 O2 P1 #1 O14 6 25 32 0 114.706 5.018 -0.038 -0.145 0.300 O14 P1 #1 O2 32 25 6 0 114.706 5.018 -0.016 -0.060 0.300 O11 P1 #1 O13 6 25 6 0 102.578 3.267 -0.024 -0.060 0.300 O13 P1 #1 O11 6 25 6 0 102.578 3.267 -0.016 -0.039 0.300 O11 P1 #1 O14 6 25 32 0 115.739 6.051 -0.024 -0.111 0.300 O14 P1 #1 O11 32 25 6 0 115.739 6.051 -0.016 -0.072 0.300 O13 P1 #1 O14 6 25 32 0 113.390 3.702 -0.016 -0.044 0.300 O14 P1 #1 O13 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300 O2 P2 #2 O21 6 25 6 0 102.863 3.552 -0.038 -0.102 0.300 O21 P2 #2 O2 6 25 6 0 102.863 3.552 -0.016 -0.042 0.300 O2 P2 #2 O23 6 25 6 0 106.073 6.762 -0.038 -0.195 0.300 O23 P2 #2 O2 6 25 6 0 106.073 6.762 -0.024 -0.124 0.300 O2 P2 #2 O24 6 25 32 0 114.706 5.018 -0.038 -0.145 0.300 O24 P2 #2 O2 32 25 6 0 114.706 5.018 -0.016 -0.060 0.300 O21 P2 #2 O23 6 25 6 0 102.579 3.268 -0.016 -0.038 0.300 O23 P2 #2 O21 6 25 6 0 102.579 3.268 -0.024 -0.060 0.300 O21 P2 #2 O24 6 25 32 0 113.391 3.703 -0.016 -0.044 0.300 O24 P2 #2 O21 32 25 6 0 113.391 3.703 -0.016 -0.044 0.300 O23 P2 #2 O24 6 25 32 0 115.738 6.050 -0.024 -0.111 0.300 O24 P2 #2 O23 32 25 6 0 115.738 6.050 -0.016 -0.072 0.300 P1 O2 #3 P2 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500 P2 O2 #3 P1 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500 P1 O11 #4 C16 25 6 1 0 118.215 2.634 -0.024 -0.081 0.500 C16 O11 #4 P1 1 6 25 0 118.215 2.634 -0.003 -0.006 0.300 P1 O13 #5 C14 25 6 1 0 117.682 2.101 -0.016 -0.041 0.500 C14 O13 #5 P1 1 6 25 0 117.682 2.101 -0.002 -0.003 0.300 O13 C14 #7 C15 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417 C15 C14 #7 O13 1 1 6 0 110.507 2.374 0.012 0.013 0.173 O13 C14 #7 H141 6 1 5 0 109.369 0.792 -0.002 -0.002 0.436 H141 C14 #7 O13 5 1 6 0 109.369 0.792 0.002 0.000 0.013 O13 C14 #7 H142 6 1 5 0 107.939 -0.638 -0.002 0.001 0.436 H142 C14 #7 O13 5 1 6 0 107.939 -0.638 0.001 0.000 0.013 C15 C14 #7 H141 1 1 5 0 111.346 0.797 0.012 0.006 0.227 H141 C14 #7 C15 5 1 1 0 111.346 0.797 0.002 0.000 0.070 C15 C14 #7 H142 1 1 5 0 109.949 -0.600 0.012 -0.004 0.227 H142 C14 #7 C15 5 1 1 0 109.949 -0.600 0.001 0.000 0.070 H141 C14 #7 H142 5 1 5 0 107.626 -1.210 0.002 -0.001 0.115 H142 C14 #7 H141 5 1 5 0 107.626 -1.210 0.001 0.000 0.115 C14 C15 #8 C16 1 1 1 0 110.390 0.782 0.012 0.005 0.206 C16 C15 #8 C14 1 1 1 0 110.390 0.782 0.012 0.005 0.206 C14 C15 #8 H151 1 1 5 0 110.414 -0.135 0.012 -0.001 0.227 H151 C15 #8 C14 5 1 1 0 110.414 -0.135 0.002 0.000 0.070 C14 C15 #8 H152 1 1 5 0 108.591 -1.958 0.012 -0.014 0.227 H152 C15 #8 C14 5 1 1 0 108.591 -1.958 0.004 -0.001 0.070 C16 C15 #8 H151 1 1 5 0 110.408 -0.141 0.012 -0.001 0.227 H151 C15 #8 C16 5 1 1 0 110.408 -0.141 0.002 0.000 0.070 C16 C15 #8 H152 1 1 5 0 108.603 -1.946 0.012 -0.013 0.227 H152 C15 #8 C16 5 1 1 0 108.603 -1.946 0.004 -0.001 0.070 H151 C15 #8 H152 5 1 5 0 108.371 -0.465 0.002 0.000 0.115 H152 C15 #8 H151 5 1 5 0 108.371 -0.465 0.004 0.000 0.115 O11 C16 #9 C15 6 1 1 0 110.242 2.109 -0.003 -0.006 0.417 C15 C16 #9 O11 1 1 6 0 110.242 2.109 0.012 0.011 0.173 O11 C16 #9 H161 6 1 5 0 108.025 -0.552 -0.003 0.002 0.436 H161 C16 #9 O11 5 1 6 0 108.025 -0.552 0.001 0.000 0.013 O11 C16 #9 H162 6 1 5 0 109.616 1.039 -0.003 -0.003 0.436 H162 C16 #9 O11 5 1 6 0 109.616 1.039 0.002 0.000 0.013 C15 C16 #9 H161 1 1 5 0 110.050 -0.499 0.012 -0.003 0.227 H161 C16 #9 C15 5 1 1 0 110.050 -0.499 0.001 0.000 0.070 C15 C16 #9 H162 1 1 5 0 111.123 0.574 0.012 0.004 0.227 H162 C16 #9 C15 5 1 1 0 111.123 0.574 0.002 0.000 0.070 H161 C16 #9 H162 5 1 5 0 107.699 -1.137 0.001 0.000 0.115 H162 C16 #9 H161 5 1 5 0 107.699 -1.137 0.002 -0.001 0.115 P2 O21 #10 C26 25 6 1 0 117.681 2.100 -0.016 -0.041 0.500 C26 O21 #10 P2 1 6 25 0 117.681 2.100 -0.002 -0.003 0.300 P2 O23 #11 C24 25 6 1 0 118.215 2.634 -0.024 -0.080 0.500 C24 O23 #11 P2 1 6 25 0 118.215 2.634 -0.003 -0.006 0.300 O23 C24 #13 C25 6 1 1 0 110.244 2.111 -0.003 -0.006 0.417 C25 C24 #13 O23 1 1 6 0 110.244 2.111 0.012 0.011 0.173 O23 C24 #13 H241 6 1 5 0 108.027 -0.550 -0.003 0.002 0.436 H241 C24 #13 O23 5 1 6 0 108.027 -0.550 0.001 0.000 0.013 O23 C24 #13 H242 6 1 5 0 109.616 1.039 -0.003 -0.003 0.436 H242 C24 #13 O23 5 1 6 0 109.616 1.039 0.002 0.000 0.013 C25 C24 #13 H241 1 1 5 0 110.050 -0.499 0.012 -0.003 0.227 H241 C24 #13 C25 5 1 1 0 110.050 -0.499 0.001 0.000 0.070 C25 C24 #13 H242 1 1 5 0 111.117 0.568 0.012 0.004 0.227 H242 C24 #13 C25 5 1 1 0 111.117 0.568 0.002 0.000 0.070 H241 C24 #13 H242 5 1 5 0 107.702 -1.134 0.001 0.000 0.115 H242 C24 #13 H241 5 1 5 0 107.702 -1.134 0.002 -0.001 0.115 C24 C25 #14 C26 1 1 1 0 110.392 0.784 0.012 0.005 0.206 C26 C25 #14 C24 1 1 1 0 110.392 0.784 0.012 0.005 0.206 C24 C25 #14 H251 1 1 5 0 110.411 -0.138 0.012 -0.001 0.227 H251 C25 #14 C24 5 1 1 0 110.411 -0.138 0.001 0.000 0.070 C24 C25 #14 H252 1 1 5 0 108.601 -1.948 0.012 -0.013 0.227 H252 C25 #14 C24 5 1 1 0 108.601 -1.948 0.004 -0.001 0.070 C26 C25 #14 H251 1 1 5 0 110.416 -0.133 0.012 -0.001 0.227 H251 C25 #14 C26 5 1 1 0 110.416 -0.133 0.001 0.000 0.070 C26 C25 #14 H252 1 1 5 0 108.589 -1.960 0.012 -0.014 0.227 H252 C25 #14 C26 5 1 1 0 108.589 -1.960 0.004 -0.001 0.070 H251 C25 #14 H252 5 1 5 0 108.368 -0.468 0.001 0.000 0.115 H252 C25 #14 H251 5 1 5 0 108.368 -0.468 0.004 -0.001 0.115 O21 C26 #15 C25 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417 C25 C26 #15 O21 1 1 6 0 110.507 2.374 0.012 0.013 0.173 O21 C26 #15 H261 6 1 5 0 109.368 0.791 -0.002 -0.002 0.436 H261 C26 #15 O21 5 1 6 0 109.368 0.791 0.002 0.000 0.013 O21 C26 #15 H262 6 1 5 0 107.938 -0.639 -0.002 0.001 0.436 H262 C26 #15 O21 5 1 6 0 107.938 -0.639 0.001 0.000 0.013 C25 C26 #15 H261 1 1 5 0 111.344 0.795 0.012 0.006 0.227 H261 C26 #15 C25 5 1 1 0 111.344 0.795 0.002 0.000 0.070 C25 C26 #15 H262 1 1 5 0 109.950 -0.599 0.012 -0.004 0.227 H262 C26 #15 C25 5 1 1 0 109.950 -0.599 0.001 0.000 0.070 H261 C26 #15 H262 5 1 5 0 107.630 -1.206 0.002 -0.001 0.115 H262 C26 #15 H261 5 1 5 0 107.630 -1.206 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7394 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #3 P2 #2 O21 25 6 25 6 0 171.300 0.033 0.000 0.000 0.650 P1 O2 #3 P2 #2 O23 25 6 25 6 0 63.946 0.007 0.000 0.000 0.650 P1 O2 #3 P2 #2 O24 25 6 25 32 0 -65.105 0.012 0.000 0.000 0.650 P1 O11 #4 C16 #9 C15 25 6 1 1 0 56.737 0.001 0.000 0.000 0.200 P1 O11 #4 C16 #9 H161 25 6 1 5 0 177.019 0.000 0.000 0.000 0.061 P1 O11 #4 C16 #9 H162 25 6 1 5 0 -65.891 0.001 0.000 0.000 0.061 P1 O13 #5 C14 #7 C15 25 6 1 1 0 -56.616 0.002 0.000 0.000 0.200 P1 O13 #5 C14 #7 H141 25 6 1 5 0 66.302 0.002 0.000 0.000 0.061 P1 O13 #5 C14 #7 H142 25 6 1 5 0 -176.879 0.000 0.000 0.000 0.061 P2 O2 #3 P1 #1 O11 25 6 25 6 0 63.946 0.007 0.000 0.000 0.650 P2 O2 #3 P1 #1 O13 25 6 25 6 0 171.299 0.033 0.000 0.000 0.650 P2 O2 #3 P1 #1 O14 25 6 25 32 0 -65.105 0.012 0.000 0.000 0.650 P2 O21 #10 C26 #15 C25 25 6 1 1 0 -56.615 0.002 0.000 0.000 0.200 P2 O21 #10 C26 #15 H261 25 6 1 5 0 66.300 0.002 0.000 0.000 0.061 P2 O21 #10 C26 #15 H262 25 6 1 5 0 -176.878 0.000 0.000 0.000 0.061 P2 O23 #11 C24 #13 C25 25 6 1 1 0 56.733 0.001 0.000 0.000 0.200 P2 O23 #11 C24 #13 H241 25 6 1 5 0 177.018 0.000 0.000 0.000 0.061 P2 O23 #11 C24 #13 H242 25 6 1 5 0 -65.888 0.001 0.000 0.000 0.061 O2 P1 #1 O11 #4 C16 6 25 6 1 0 59.691 0.000 0.000 0.000 0.777 O2 P1 #1 O13 #5 C14 6 25 6 1 0 -62.357 0.003 0.000 0.000 0.777 O2 P2 #2 O21 #10 C26 6 25 6 1 0 -62.357 0.003 0.000 0.000 0.777 O2 P2 #2 O23 #11 C24 6 25 6 1 0 59.691 0.000 0.000 0.000 0.777 O11 P1 #1 O13 #5 C14 6 25 6 1 0 47.637 0.079 0.000 0.000 0.777 O11 C16 #9 C15 #8 C14 6 1 1 1 0 -58.310 0.748 -0.688 1.757 0.477 O11 C16 #9 C15 #8 H151 6 1 1 5 0 179.324 0.000 -0.654 1.072 0.279 O11 C16 #9 C15 #8 H152 6 1 1 5 0 60.636 0.327 -0.654 1.072 0.279 O13 P1 #1 O11 #4 C16 6 25 6 1 0 -47.868 0.076 0.000 0.000 0.777 O13 C14 #7 C15 #8 C16 6 1 1 1 0 58.546 0.756 -0.688 1.757 0.477 O13 C14 #7 C15 #8 H151 6 1 1 5 0 -179.092 0.000 -0.654 1.072 0.279 O13 C14 #7 C15 #8 H152 6 1 1 5 0 -60.407 0.322 -0.654 1.072 0.279 O14 P1 #1 O11 #4 C16 32 25 6 1 0 -171.863 0.052 1.205 0.914 0.612 O14 P1 #1 O13 #5 C14 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612 C14 C15 #8 C16 #9 H161 1 1 1 5 0 -177.365 0.000 0.639 -0.630 0.264 C14 C15 #8 C16 #9 H162 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264 C16 C15 #8 C14 #7 H141 1 1 1 5 0 -63.212 -0.037 0.639 -0.630 0.264 C16 C15 #8 C14 #7 H142 1 1 1 5 0 177.597 0.000 0.639 -0.630 0.264 O21 P2 #2 O23 #11 C24 6 25 6 1 0 -47.867 0.076 0.000 0.000 0.777 O21 C26 #15 C25 #14 C24 6 1 1 1 0 58.544 0.756 -0.688 1.757 0.477 O21 C26 #15 C25 #14 H251 6 1 1 5 0 -179.088 0.000 -0.654 1.072 0.279 O21 C26 #15 C25 #14 H252 6 1 1 5 0 -60.407 0.322 -0.654 1.072 0.279 O23 P2 #2 O21 #10 C26 6 25 6 1 0 47.637 0.079 0.000 0.000 0.777 O23 C24 #13 C25 #14 C26 6 1 1 1 0 -58.307 0.748 -0.688 1.757 0.477 O23 C24 #13 C25 #14 H251 6 1 1 5 0 179.322 0.000 -0.654 1.072 0.279 O23 C24 #13 C25 #14 H252 6 1 1 5 0 60.637 0.327 -0.654 1.072 0.279 O24 P2 #2 O21 #10 C26 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612 O24 P2 #2 O23 #11 C24 32 25 6 1 0 -171.864 0.052 1.205 0.914 0.612 C24 C25 #14 C26 #15 H261 1 1 1 5 0 -63.212 -0.037 0.639 -0.630 0.264 C24 C25 #14 C26 #15 H262 1 1 1 5 0 177.594 0.000 0.639 -0.630 0.264 C26 C25 #14 C24 #13 H241 1 1 1 5 0 -177.367 0.000 0.639 -0.630 0.264 C26 C25 #14 C24 #13 H242 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264 H141 C14 #7 C15 #8 H151 5 1 1 5 0 59.150 -0.807 0.284 -1.386 0.314 H141 C14 #7 C15 #8 H152 5 1 1 5 0 177.835 -0.001 0.284 -1.386 0.314 H142 C14 #7 C15 #8 H151 5 1 1 5 0 -60.041 -0.827 0.284 -1.386 0.314 H142 C14 #7 C15 #8 H152 5 1 1 5 0 58.644 -0.794 0.284 -1.386 0.314 H151 C15 #8 C16 #9 H161 5 1 1 5 0 60.269 -0.833 0.284 -1.386 0.314 H151 C15 #8 C16 #9 H162 5 1 1 5 0 -58.937 -0.801 0.284 -1.386 0.314 H152 C15 #8 C16 #9 H161 5 1 1 5 0 -58.420 -0.789 0.284 -1.386 0.314 H152 C15 #8 C16 #9 H162 5 1 1 5 0 -177.625 -0.001 0.284 -1.386 0.314 H241 C24 #13 C25 #14 H251 5 1 1 5 0 60.262 -0.833 0.284 -1.386 0.314 H241 C24 #13 C25 #14 H252 5 1 1 5 0 -58.423 -0.789 0.284 -1.386 0.314 H242 C24 #13 C25 #14 H251 5 1 1 5 0 -58.942 -0.802 0.284 -1.386 0.314 H242 C24 #13 C25 #14 H252 5 1 1 5 0 -177.627 -0.001 0.284 -1.386 0.314 H251 C25 #14 C26 #15 H261 5 1 1 5 0 59.157 -0.807 0.284 -1.386 0.314 H251 C25 #14 C26 #15 H262 5 1 1 5 0 -60.037 -0.827 0.284 -1.386 0.314 H252 C25 #14 C26 #15 H261 5 1 1 5 0 177.838 -0.001 0.284 -1.386 0.314 H252 C25 #14 C26 #15 H262 5 1 1 5 0 58.644 -0.794 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.9428 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -252.310 7.193 31.344 -24.150 -259.606 0.103 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #4 P2 #2 3.282 -0.032 0.523 -0.554 -62.363 3.651 0.138 O13 #5 P2 #2 4.043 -0.105 0.037 -0.142 -50.760 3.651 0.138 O14 #6 P2 #2 3.405 -0.093 0.369 -0.462 -76.379 3.679 0.139 C14 #7 P2 #2 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131 C14 #7 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068 C14 #7 O11 #4 2.873 0.855 1.647 -0.791 -13.150 3.771 0.068 C14 #7 O14 #6 3.883 -0.067 0.051 -0.119 -12.412 3.795 0.069 C15 #8 P1 #1 3.019 1.048 2.300 -1.252 0.000 3.842 0.131 C15 #8 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068 C15 #8 O14 #6 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069 C16 #9 P2 #2 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131 C16 #9 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068 C16 #9 O13 #5 2.881 0.824 1.601 -0.778 -13.116 3.771 0.068 C16 #9 O14 #6 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069 O21 #10 P1 #1 4.043 -0.105 0.037 -0.142 -50.760 3.651 0.138 O23 #11 P1 #1 3.282 -0.032 0.522 -0.554 -62.363 3.651 0.138 O23 #11 O11 #4 4.033 -0.052 0.015 -0.067 24.708 3.558 0.076 O23 #11 O14 #6 3.142 0.033 0.395 -0.362 40.135 3.590 0.076 O24 #12 P1 #1 3.405 -0.093 0.369 -0.462 -76.378 3.679 0.139 O24 #12 O11 #4 3.142 0.033 0.395 -0.362 40.135 3.590 0.076 O24 #12 O14 #6 4.156 -0.049 0.013 -0.062 38.690 3.620 0.076 O24 #12 C16 #9 3.428 -0.022 0.245 -0.268 -18.713 3.795 0.069 C24 #13 P1 #1 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131 C24 #13 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068 C24 #13 O14 #6 3.428 -0.022 0.246 -0.268 -18.713 3.795 0.069 C24 #13 O21 #10 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068 C24 #13 O24 #12 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069 C25 #14 P2 #2 3.019 1.048 2.300 -1.252 0.000 3.842 0.131 C25 #14 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068 C25 #14 O24 #12 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069 C26 #15 P1 #1 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131 C26 #15 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068 C26 #15 O23 #11 2.873 0.855 1.646 -0.791 -13.150 3.771 0.068 C26 #15 O24 #12 3.883 -0.067 0.051 -0.119 -12.411 3.795 0.069 H141 #16 P1 #1 2.884 0.146 0.534 -0.387 0.000 3.449 0.061 H141 #16 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H141 #16 O11 #4 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035 H141 #16 C16 #9 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H142 #17 P1 #1 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061 H142 #17 C16 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H151 #18 O11 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H151 #18 O13 #5 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H151 #18 H141 #16 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H151 #18 H142 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H152 #19 P1 #1 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061 H152 #19 O11 #4 2.656 0.214 0.517 -0.303 0.000 3.325 0.035 H152 #19 O13 #5 2.660 0.210 0.510 -0.300 0.000 3.325 0.035 H152 #19 H141 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H152 #19 H142 #17 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 H161 #20 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H161 #20 C14 #7 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H161 #20 H151 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H161 #20 H152 #19 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H162 #21 P1 #1 2.887 0.144 0.529 -0.385 0.000 3.449 0.061 H162 #21 P2 #2 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061 H162 #21 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035 H162 #21 O13 #5 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035 H162 #21 C14 #7 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H162 #21 O24 #12 2.793 0.102 0.334 -0.233 0.000 3.368 0.034 H162 #21 H141 #16 2.625 0.003 0.100 -0.097 0.000 2.970 0.022 H162 #21 H151 #18 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H162 #21 H152 #19 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H241 #22 P2 #2 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H241 #22 C26 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H242 #23 P1 #1 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061 H242 #23 P2 #2 2.887 0.144 0.529 -0.385 0.000 3.449 0.061 H242 #23 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035 H242 #23 O14 #6 2.793 0.102 0.334 -0.233 0.000 3.368 0.034 H242 #23 O21 #10 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035 H242 #23 C26 #15 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H251 #24 O21 #10 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H251 #24 O23 #11 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H251 #24 H241 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H251 #24 H242 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H252 #25 P2 #2 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061 H252 #25 O21 #10 2.660 0.210 0.510 -0.300 0.000 3.325 0.035 H252 #25 O23 #11 2.657 0.214 0.517 -0.303 0.000 3.325 0.035 H252 #25 H241 #22 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H252 #25 H242 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H261 #26 P2 #2 2.884 0.146 0.534 -0.387 0.000 3.449 0.061 H261 #26 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H261 #26 O23 #11 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035 H261 #26 C24 #13 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H261 #26 H242 #23 2.624 0.003 0.100 -0.097 0.000 2.970 0.022 H261 #26 H251 #24 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H261 #26 H252 #25 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H262 #27 P2 #2 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061 H262 #27 C24 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H262 #27 H251 #24 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H262 #27 H252 #25 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9832115521 New Structure Name/Conformational Index: DAZVEF RING 1 HAS 4 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22 C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22 C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7 C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200 C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000 C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570 C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100 H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100 H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100 H10 #25 0.100 H11 #26 0.100 H12 #27 0.100 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 69.37451 Bond Stretching 3.49487 Angle Bending 3.79223 Out-of-Plane Bending 0.03067 Stretch-Bend -1.88073 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 20.73450 Total Torsion 20.73450 Nonbonded vdW Repulsion 37.86937 vdW Attraction -24.97957 Net vdW 12.88981 Electrostatic 30.31317 RMS gradient = 2.65E-02 Kcal/A OPTIMOL> # anal ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.225 1.222 0.003 0.007 12.950 C1 #1 C2 #3 3 22 0 1.500 1.465 0.035 0.381 4.593 C1 #1 C10 #13 3 22 0 1.497 1.465 0.032 0.316 4.593 C2 #3 C3 #4 22 22 0 1.528 1.499 0.029 0.229 3.969 C2 #3 C4 #5 22 22 0 1.528 1.499 0.029 0.224 3.969 C2 #3 C5 #6 22 3 0 1.498 1.465 0.033 0.336 4.593 C3 #4 C4 #5 22 22 0 1.499 1.499 0.000 0.000 3.969 C3 #4 H1 #16 22 5 0 1.085 1.082 0.003 0.004 5.191 C3 #4 H2 #17 22 5 0 1.085 1.082 0.003 0.004 5.191 C4 #5 H3 #18 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #5 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191 C5 #6 O2 #7 3 7 0 1.224 1.222 0.002 0.004 12.950 C5 #6 C6 #8 3 22 0 1.498 1.465 0.033 0.337 4.593 C6 #8 C7 #9 22 22 0 1.528 1.499 0.029 0.229 3.969 C6 #8 C8 #10 22 22 0 1.528 1.499 0.029 0.225 3.969 C6 #8 C9 #11 22 3 0 1.500 1.465 0.035 0.382 4.593 C7 #9 C8 #10 22 22 0 1.499 1.499 0.000 0.000 3.969 C7 #9 H5 #20 22 5 0 1.085 1.082 0.003 0.004 5.191 C7 #9 H6 #21 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #10 H7 #22 22 5 0 1.085 1.082 0.003 0.003 5.191 C8 #10 H8 #23 22 5 0 1.085 1.082 0.003 0.004 5.191 C9 #11 O3 #12 3 7 0 1.225 1.222 0.003 0.007 12.950 C9 #11 C10 #13 3 22 0 1.497 1.465 0.032 0.316 4.593 C10 #13 C11 #14 22 22 0 1.528 1.499 0.029 0.225 3.969 C10 #13 C12 #15 22 22 0 1.528 1.499 0.029 0.230 3.969 C11 #14 C12 #15 22 22 0 1.497 1.499 -0.002 0.002 3.969 C11 #14 H9 #24 22 5 0 1.085 1.082 0.003 0.004 5.191 C11 #14 H10 #25 22 5 0 1.085 1.082 0.003 0.004 5.191 C12 #15 H11 #26 22 5 0 1.085 1.082 0.003 0.004 5.191 C12 #15 H12 #27 22 5 0 1.085 1.082 0.003 0.004 5.191 TOTAL BOND STRAIN ENERGY = 3.4949 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 22 0 122.097 121.851 0.246 0.001 1.093 O1 C1 #1 C10 7 3 22 0 121.982 121.851 0.131 0.000 1.093 C2 C1 #1 C10 22 3 22 0 115.916 115.334 0.582 0.007 0.932 C1 C2 #3 C3 3 22 22 0 117.407 119.252 -1.845 0.065 0.861 C1 C2 #3 C4 3 22 22 0 117.677 119.252 -1.575 0.047 0.861 C1 C2 #3 C5 3 22 3 0 116.206 122.977 -6.771 0.862 0.819 C3 C2 #3 C4 22 22 22 3 58.728 60.000 -1.272 0.006 0.171 C3 C2 #3 C5 22 22 3 0 118.196 119.252 -1.056 0.021 0.861 C4 C2 #3 C5 22 22 3 0 116.375 119.252 -2.877 0.159 0.861 C2 C3 #4 C4 22 22 22 3 60.627 60.000 0.627 0.001 0.171 C2 C3 #4 H1 22 22 5 0 118.580 117.875 0.705 0.006 0.583 C2 C3 #4 H2 22 22 5 0 118.754 117.875 0.879 0.010 0.583 C4 C3 #4 H1 22 22 5 0 117.780 117.875 -0.095 0.000 0.583 C4 C3 #4 H2 22 22 5 0 117.950 117.875 0.075 0.000 0.583 H1 C3 #4 H2 5 22 5 0 113.446 114.938 -1.492 0.012 0.242 C2 C4 #5 C3 22 22 22 3 60.645 60.000 0.645 0.002 0.171 C2 C4 #5 H3 22 22 5 0 118.777 117.875 0.902 0.010 0.583 C2 C4 #5 H4 22 22 5 0 118.631 117.875 0.756 0.007 0.583 C3 C4 #5 H3 22 22 5 0 117.460 117.875 -0.415 0.002 0.583 C3 C4 #5 H4 22 22 5 0 117.561 117.875 -0.314 0.001 0.583 H3 C4 #5 H4 5 22 5 0 113.805 114.938 -1.133 0.007 0.242 C2 C5 #6 O2 22 3 7 0 122.223 121.851 0.372 0.003 1.093 C2 C5 #6 C6 22 3 22 0 115.538 115.334 0.204 0.001 0.932 O2 C5 #6 C6 7 3 22 0 122.212 121.851 0.361 0.003 1.093 C5 C6 #8 C7 3 22 22 0 118.199 119.252 -1.053 0.021 0.861 C5 C6 #8 C8 3 22 22 0 116.379 119.252 -2.873 0.159 0.861 C5 C6 #8 C9 3 22 3 0 116.203 122.977 -6.774 0.863 0.819 C7 C6 #8 C8 22 22 22 3 58.728 60.000 -1.272 0.006 0.171 C7 C6 #8 C9 22 22 3 0 117.408 119.252 -1.844 0.065 0.861 C8 C6 #8 C9 22 22 3 0 117.675 119.252 -1.577 0.047 0.861 C6 C7 #9 C8 22 22 22 3 60.627 60.000 0.627 0.001 0.171 C6 C7 #9 H5 22 22 5 0 118.751 117.875 0.876 0.010 0.583 C6 C7 #9 H6 22 22 5 0 118.573 117.875 0.698 0.006 0.583 C8 C7 #9 H5 22 22 5 0 117.952 117.875 0.077 0.000 0.583 C8 C7 #9 H6 22 22 5 0 117.775 117.875 -0.100 0.000 0.583 H5 C7 #9 H6 5 22 5 0 113.453 114.938 -1.485 0.012 0.242 C6 C8 #10 C7 22 22 22 3 60.645 60.000 0.645 0.002 0.171 C6 C8 #10 H7 22 22 5 0 118.770 117.875 0.895 0.010 0.583 C6 C8 #10 H8 22 22 5 0 118.632 117.875 0.757 0.007 0.583 C7 C8 #10 H7 22 22 5 0 117.458 117.875 -0.417 0.002 0.583 C7 C8 #10 H8 22 22 5 0 117.569 117.875 -0.306 0.001 0.583 H7 C8 #10 H8 5 22 5 0 113.806 114.938 -1.132 0.007 0.242 C6 C9 #11 O3 22 3 7 0 122.100 121.851 0.249 0.001 1.093 C6 C9 #11 C10 22 3 22 0 115.916 115.334 0.582 0.007 0.932 O3 C9 #11 C10 7 3 22 0 121.980 121.851 0.129 0.000 1.093 C1 C10 #13 C9 3 22 3 0 115.685 122.977 -7.292 1.003 0.819 C1 C10 #13 C11 3 22 22 0 118.413 119.252 -0.839 0.013 0.861 C1 C10 #13 C12 3 22 22 0 116.823 119.252 -2.429 0.113 0.861 C9 C10 #13 C11 3 22 22 0 118.413 119.252 -0.839 0.013 0.861 C9 C10 #13 C12 3 22 22 0 116.825 119.252 -2.427 0.113 0.861 C11 C10 #13 C12 22 22 22 3 58.645 60.000 -1.355 0.007 0.171 C10 C11 #14 C12 22 22 22 3 60.687 60.000 0.687 0.002 0.171 C10 C11 #14 H9 22 22 5 0 118.589 117.875 0.714 0.006 0.583 C10 C11 #14 H10 22 22 5 0 118.588 117.875 0.713 0.006 0.583 C12 C11 #14 H9 22 22 5 0 118.091 117.875 0.216 0.001 0.583 C12 C11 #14 H10 22 22 5 0 118.087 117.875 0.212 0.001 0.583 H9 C11 #14 H10 5 22 5 0 113.255 114.938 -1.683 0.015 0.242 C10 C12 #15 C11 22 22 22 3 60.668 60.000 0.668 0.002 0.171 C10 C12 #15 H11 22 22 5 0 118.746 117.875 0.871 0.010 0.583 C10 C12 #15 H12 22 22 5 0 118.743 117.875 0.868 0.010 0.583 C11 C12 #15 H11 22 22 5 0 117.425 117.875 -0.450 0.003 0.583 C11 C12 #15 H12 22 22 5 0 117.422 117.875 -0.453 0.003 0.583 H11 C12 #15 H12 5 22 5 0 113.845 114.938 -1.093 0.006 0.242 TOTAL ANGLE STRAIN ENERGY = 3.7922 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 22 0 122.097 0.246 0.003 0.001 0.300 C2 C1 #1 O1 22 3 7 0 122.097 0.246 0.035 0.007 0.300 O1 C1 #1 C10 7 3 22 0 121.982 0.131 0.003 0.000 0.300 C10 C1 #1 O1 22 3 7 0 121.982 0.131 0.032 0.003 0.300 C2 C1 #1 C10 22 3 22 0 115.916 0.582 0.035 0.015 0.300 C10 C1 #1 C2 22 3 22 0 115.916 0.582 0.032 0.014 0.300 C1 C2 #3 C3 3 22 22 0 117.407 -1.845 0.035 -0.049 0.300 C3 C2 #3 C1 22 22 3 0 117.407 -1.845 0.029 -0.041 0.300 C1 C2 #3 C4 3 22 22 0 117.677 -1.575 0.035 -0.042 0.300 C4 C2 #3 C1 22 22 3 0 117.677 -1.575 0.029 -0.034 0.300 C1 C2 #3 C5 3 22 3 0 116.206 -6.771 0.035 -0.179 0.300 C5 C2 #3 C1 3 22 3 0 116.206 -6.771 0.033 -0.168 0.300 C3 C2 #3 C5 22 22 3 0 118.196 -1.056 0.029 -0.023 0.300 C5 C2 #3 C3 3 22 22 0 118.196 -1.056 0.033 -0.026 0.300 C4 C2 #3 C5 22 22 3 0 116.375 -2.877 0.029 -0.063 0.300 C5 C2 #3 C4 3 22 22 0 116.375 -2.877 0.033 -0.071 0.300 C2 C3 #4 H1 22 22 5 0 118.580 0.705 0.029 0.006 0.108 H1 C3 #4 C2 5 22 22 0 118.580 0.705 0.003 0.001 0.181 C2 C3 #4 H2 22 22 5 0 118.754 0.879 0.029 0.007 0.108 H2 C3 #4 C2 5 22 22 0 118.754 0.879 0.003 0.001 0.181 C4 C3 #4 H1 22 22 5 0 117.780 -0.095 0.000 0.000 0.108 H1 C3 #4 C4 5 22 22 0 117.780 -0.095 0.003 0.000 0.181 C4 C3 #4 H2 22 22 5 0 117.950 0.075 0.000 0.000 0.108 H2 C3 #4 C4 5 22 22 0 117.950 0.075 0.003 0.000 0.181 H1 C3 #4 H2 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254 H2 C3 #4 H1 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254 C2 C4 #5 H3 22 22 5 0 118.777 0.902 0.029 0.007 0.108 H3 C4 #5 C2 5 22 22 0 118.777 0.902 0.003 0.001 0.181 C2 C4 #5 H4 22 22 5 0 118.631 0.756 0.029 0.006 0.108 H4 C4 #5 C2 5 22 22 0 118.631 0.756 0.003 0.001 0.181 C3 C4 #5 H3 22 22 5 0 117.460 -0.415 0.000 0.000 0.108 H3 C4 #5 C3 5 22 22 0 117.460 -0.415 0.003 -0.001 0.181 C3 C4 #5 H4 22 22 5 0 117.561 -0.314 0.000 0.000 0.108 H4 C4 #5 C3 5 22 22 0 117.561 -0.314 0.003 0.000 0.181 H3 C4 #5 H4 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254 H4 C4 #5 H3 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254 C2 C5 #6 O2 22 3 7 0 122.223 0.372 0.033 0.009 0.300 O2 C5 #6 C2 7 3 22 0 122.223 0.372 0.002 0.001 0.300 C2 C5 #6 C6 22 3 22 0 115.538 0.204 0.033 0.005 0.300 C6 C5 #6 C2 22 3 22 0 115.538 0.204 0.033 0.005 0.300 O2 C5 #6 C6 7 3 22 0 122.212 0.361 0.002 0.001 0.300 C6 C5 #6 O2 22 3 7 0 122.212 0.361 0.033 0.009 0.300 C5 C6 #8 C7 3 22 22 0 118.199 -1.053 0.033 -0.026 0.300 C7 C6 #8 C5 22 22 3 0 118.199 -1.053 0.029 -0.023 0.300 C5 C6 #8 C8 3 22 22 0 116.379 -2.873 0.033 -0.071 0.300 C8 C6 #8 C5 22 22 3 0 116.379 -2.873 0.029 -0.063 0.300 C5 C6 #8 C9 3 22 3 0 116.203 -6.774 0.033 -0.169 0.300 C9 C6 #8 C5 3 22 3 0 116.203 -6.774 0.035 -0.180 0.300 C7 C6 #8 C9 22 22 3 0 117.408 -1.844 0.029 -0.040 0.300 C9 C6 #8 C7 3 22 22 0 117.408 -1.844 0.035 -0.049 0.300 C8 C6 #8 C9 22 22 3 0 117.675 -1.577 0.029 -0.034 0.300 C9 C6 #8 C8 3 22 22 0 117.675 -1.577 0.035 -0.042 0.300 C6 C7 #9 H5 22 22 5 0 118.751 0.876 0.029 0.007 0.108 H5 C7 #9 C6 5 22 22 0 118.751 0.876 0.003 0.001 0.181 C6 C7 #9 H6 22 22 5 0 118.573 0.698 0.029 0.006 0.108 H6 C7 #9 C6 5 22 22 0 118.573 0.698 0.003 0.001 0.181 C8 C7 #9 H5 22 22 5 0 117.952 0.077 0.000 0.000 0.108 H5 C7 #9 C8 5 22 22 0 117.952 0.077 0.003 0.000 0.181 C8 C7 #9 H6 22 22 5 0 117.775 -0.100 0.000 0.000 0.108 H6 C7 #9 C8 5 22 22 0 117.775 -0.100 0.003 0.000 0.181 H5 C7 #9 H6 5 22 5 0 113.453 -1.485 0.003 -0.003 0.254 H6 C7 #9 H5 5 22 5 0 113.453 -1.485 0.003 -0.003 0.254 C6 C8 #10 H7 22 22 5 0 118.770 0.895 0.029 0.007 0.108 H7 C8 #10 C6 5 22 22 0 118.770 0.895 0.003 0.001 0.181 C6 C8 #10 H8 22 22 5 0 118.632 0.757 0.029 0.006 0.108 H8 C8 #10 C6 5 22 22 0 118.632 0.757 0.003 0.001 0.181 C7 C8 #10 H7 22 22 5 0 117.458 -0.417 0.000 0.000 0.108 H7 C8 #10 C7 5 22 22 0 117.458 -0.417 0.003 -0.001 0.181 C7 C8 #10 H8 22 22 5 0 117.569 -0.306 0.000 0.000 0.108 H8 C8 #10 C7 5 22 22 0 117.569 -0.306 0.003 0.000 0.181 H7 C8 #10 H8 5 22 5 0 113.806 -1.132 0.003 -0.002 0.254 H8 C8 #10 H7 5 22 5 0 113.806 -1.132 0.003 -0.002 0.254 C6 C9 #11 O3 22 3 7 0 122.100 0.249 0.035 0.007 0.300 O3 C9 #11 C6 7 3 22 0 122.100 0.249 0.003 0.001 0.300 C6 C9 #11 C10 22 3 22 0 115.916 0.582 0.035 0.015 0.300 C10 C9 #11 C6 22 3 22 0 115.916 0.582 0.032 0.014 0.300 O3 C9 #11 C10 7 3 22 0 121.980 0.129 0.003 0.000 0.300 C10 C9 #11 O3 22 3 7 0 121.980 0.129 0.032 0.003 0.300 C1 C10 #13 C9 3 22 3 0 115.685 -7.292 0.032 -0.175 0.300 C9 C10 #13 C1 3 22 3 0 115.685 -7.292 0.032 -0.175 0.300 C1 C10 #13 C11 3 22 22 0 118.413 -0.839 0.032 -0.020 0.300 C11 C10 #13 C1 22 22 3 0 118.413 -0.839 0.029 -0.018 0.300 C1 C10 #13 C12 3 22 22 0 116.823 -2.429 0.032 -0.058 0.300 C12 C10 #13 C1 22 22 3 0 116.823 -2.429 0.029 -0.053 0.300 C9 C10 #13 C11 3 22 22 0 118.413 -0.839 0.032 -0.020 0.300 C11 C10 #13 C9 22 22 3 0 118.413 -0.839 0.029 -0.018 0.300 C9 C10 #13 C12 3 22 22 0 116.825 -2.427 0.032 -0.058 0.300 C12 C10 #13 C9 22 22 3 0 116.825 -2.427 0.029 -0.053 0.300 C10 C11 #14 H9 22 22 5 0 118.589 0.714 0.029 0.006 0.108 H9 C11 #14 C10 5 22 22 0 118.589 0.714 0.003 0.001 0.181 C10 C11 #14 H10 22 22 5 0 118.588 0.713 0.029 0.006 0.108 H10 C11 #14 C10 5 22 22 0 118.588 0.713 0.003 0.001 0.181 C12 C11 #14 H9 22 22 5 0 118.091 0.216 -0.002 0.000 0.108 H9 C11 #14 C12 5 22 22 0 118.091 0.216 0.003 0.000 0.181 C12 C11 #14 H10 22 22 5 0 118.087 0.212 -0.002 0.000 0.108 H10 C11 #14 C12 5 22 22 0 118.087 0.212 0.003 0.000 0.181 H9 C11 #14 H10 5 22 5 0 113.255 -1.683 0.003 -0.004 0.254 H10 C11 #14 H9 5 22 5 0 113.255 -1.683 0.003 -0.004 0.254 C10 C12 #15 H11 22 22 5 0 118.746 0.871 0.029 0.007 0.108 H11 C12 #15 C10 5 22 22 0 118.746 0.871 0.003 0.001 0.181 C10 C12 #15 H12 22 22 5 0 118.743 0.868 0.029 0.007 0.108 H12 C12 #15 C10 5 22 22 0 118.743 0.868 0.003 0.001 0.181 C11 C12 #15 H11 22 22 5 0 117.425 -0.450 -0.002 0.000 0.108 H11 C12 #15 C11 5 22 22 0 117.425 -0.450 0.003 -0.001 0.181 C11 C12 #15 H12 22 22 5 0 117.422 -0.453 -0.002 0.000 0.108 H12 C12 #15 C11 5 22 22 0 117.422 -0.453 0.003 -0.001 0.181 H11 C12 #15 H12 5 22 5 0 113.845 -1.093 0.003 -0.002 0.254 H12 C12 #15 H11 5 22 5 0 113.845 -1.093 0.003 -0.002 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -1.8807 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C10 #13 7 3 22 22 0.694 0.001 0.130 O1 C1 C10 C2 #3 7 3 22 22 -0.693 0.001 0.130 C2 C1 C10 O1 #2 22 3 22 7 0.653 0.001 0.130 C2 C5 O2 C6 #8 22 3 7 22 -1.666 0.008 0.130 C2 C5 C6 O2 #7 22 3 22 7 1.562 0.007 0.130 O2 C5 C6 C2 #3 7 3 22 22 -1.666 0.008 0.130 C6 C9 O3 C10 #13 22 3 7 22 0.692 0.001 0.130 C6 C9 C10 O3 #12 22 3 22 7 -0.652 0.001 0.130 O3 C9 C10 C6 #8 7 3 22 22 0.691 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0307 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #3 C3 #4 C4 3 22 22 22 0 107.292 0.211 0.000 0.000 0.236 C1 C2 #3 C3 #4 H1 3 22 22 5 0 -0.312 0.236 0.000 0.000 0.236 C1 C2 #3 C3 #4 H2 3 22 22 5 0 -144.971 0.149 0.000 0.000 0.236 C1 C2 #3 C4 #5 C3 3 22 22 22 0 -106.833 0.209 0.000 0.000 0.236 C1 C2 #3 C4 #5 H3 3 22 22 5 0 146.027 0.142 0.000 0.000 0.236 C1 C2 #3 C4 #5 H4 3 22 22 5 0 0.490 0.236 0.000 0.000 0.236 C1 C2 #3 C5 #6 O2 3 22 3 7 0 143.149 0.414 0.000 0.400 0.400 C1 C2 #3 C5 #6 C6 3 22 3 22 0 -38.698 0.000 0.000 0.000 0.000 C1 C10 #13 C9 #11 C6 3 22 3 22 0 -39.373 0.000 0.000 0.000 0.000 C1 C10 #13 C9 #11 O3 3 22 3 7 0 141.396 0.443 0.000 0.400 0.400 C1 C10 #13 C11 #14 C12 3 22 22 22 0 105.732 0.205 0.000 0.000 0.236 C1 C10 #13 C11 #14 H9 3 22 22 5 0 -146.269 0.141 0.000 0.000 0.236 C1 C10 #13 C11 #14 H10 3 22 22 5 0 -2.264 0.235 0.000 0.000 0.236 C1 C10 #13 C12 #15 C11 3 22 22 22 0 -108.438 0.215 0.000 0.000 0.236 C1 C10 #13 C12 #15 H11 3 22 22 5 0 -1.319 0.236 0.000 0.000 0.236 C1 C10 #13 C12 #15 H12 3 22 22 5 0 144.446 0.152 0.000 0.000 0.236 O1 C1 #1 C2 #3 C3 7 3 22 22 0 -31.445 0.294 0.000 0.400 0.400 O1 C1 #1 C2 #3 C4 7 3 22 22 0 35.705 0.277 0.000 0.400 0.400 O1 C1 #1 C2 #3 C5 7 3 22 3 0 -179.483 0.000 0.000 0.400 0.400 O1 C1 #1 C10 #13 C9 7 3 22 3 0 -141.397 0.443 0.000 0.400 0.400 O1 C1 #1 C10 #13 C11 7 3 22 22 0 7.975 0.391 0.000 0.400 0.400 O1 C1 #1 C10 #13 C12 7 3 22 22 0 75.059 0.432 0.000 0.400 0.400 C2 C1 #1 C10 #13 C9 22 3 22 3 0 39.373 0.000 0.000 0.000 0.000 C2 C1 #1 C10 #13 C11 22 3 22 22 0 -171.254 0.000 0.000 0.000 0.000 C2 C1 #1 C10 #13 C12 22 3 22 22 0 -104.170 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 H3 22 22 22 5 0 109.279 0.218 0.000 0.000 0.236 C2 C3 #4 C4 #5 H4 22 22 22 5 0 -109.062 0.217 0.000 0.000 0.236 C2 C4 #5 C3 #4 H1 22 22 22 5 0 108.902 0.217 0.000 0.000 0.236 C2 C4 #5 C3 #4 H2 22 22 22 5 0 -109.042 0.217 0.000 0.000 0.236 C2 C5 #6 C6 #8 C7 22 3 22 22 0 -173.524 0.000 0.000 0.000 0.000 C2 C5 #6 C6 #8 C8 22 3 22 22 0 -106.576 0.000 0.000 0.000 0.000 C2 C5 #6 C6 #8 C9 22 3 22 3 0 38.697 0.000 0.000 0.000 0.000 C3 C2 #3 C1 #1 C10 22 22 3 22 0 147.784 0.000 0.000 0.000 0.000 C3 C2 #3 C4 #5 H3 22 22 22 5 0 -107.140 0.210 0.000 0.000 0.236 C3 C2 #3 C4 #5 H4 22 22 22 5 0 107.323 0.211 0.000 0.000 0.236 C3 C2 #3 C5 #6 O2 22 22 3 7 0 -4.629 0.397 0.000 0.400 0.400 C3 C2 #3 C5 #6 C6 22 22 3 22 0 173.525 0.000 0.000 0.000 0.000 C3 C4 #5 C2 #3 C5 22 22 22 3 0 108.414 0.215 0.000 0.000 0.236 C4 C2 #3 C1 #1 C10 22 22 3 22 0 -145.066 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 H1 22 22 22 5 0 -107.604 0.212 0.000 0.000 0.236 C4 C2 #3 C3 #4 H2 22 22 22 5 0 107.737 0.212 0.000 0.000 0.236 C4 C2 #3 C5 #6 O2 22 22 3 7 0 -71.575 0.396 0.000 0.400 0.400 C4 C2 #3 C5 #6 C6 22 22 3 22 0 106.578 0.000 0.000 0.000 0.000 C4 C3 #4 C2 #3 C5 22 22 22 3 0 -105.316 0.203 0.000 0.000 0.236 C5 C2 #3 C1 #1 C10 3 22 3 22 0 -0.255 0.000 0.000 0.000 0.000 C5 C2 #3 C3 #4 H1 3 22 22 5 0 147.081 0.136 0.000 0.000 0.236 C5 C2 #3 C3 #4 H2 3 22 22 5 0 2.421 0.235 0.000 0.000 0.236 C5 C2 #3 C4 #5 H3 3 22 22 5 0 1.274 0.236 0.000 0.000 0.236 C5 C2 #3 C4 #5 H4 3 22 22 5 0 -144.263 0.153 0.000 0.000 0.236 C5 C6 #8 C7 #9 C8 3 22 22 22 0 105.319 0.203 0.000 0.000 0.236 C5 C6 #8 C7 #9 H5 3 22 22 5 0 -2.422 0.235 0.000 0.000 0.236 C5 C6 #8 C7 #9 H6 3 22 22 5 0 -147.081 0.136 0.000 0.000 0.236 C5 C6 #8 C8 #10 C7 3 22 22 22 0 -108.416 0.215 0.000 0.000 0.236 C5 C6 #8 C8 #10 H7 3 22 22 5 0 -1.276 0.236 0.000 0.000 0.236 C5 C6 #8 C8 #10 H8 3 22 22 5 0 144.252 0.153 0.000 0.000 0.236 C5 C6 #8 C9 #11 O3 3 22 3 7 0 179.486 0.000 0.000 0.400 0.400 C5 C6 #8 C9 #11 C10 3 22 3 22 0 0.256 0.000 0.000 0.000 0.000 O2 C5 #6 C6 #8 C7 7 3 22 22 0 4.629 0.397 0.000 0.400 0.400 O2 C5 #6 C6 #8 C8 7 3 22 22 0 71.578 0.396 0.000 0.400 0.400 O2 C5 #6 C6 #8 C9 7 3 22 3 0 -143.150 0.414 0.000 0.400 0.400 C6 C7 #9 C8 #10 H7 22 22 22 5 0 -109.271 0.218 0.000 0.000 0.236 C6 C7 #9 C8 #10 H8 22 22 22 5 0 109.059 0.217 0.000 0.000 0.236 C6 C8 #10 C7 #9 H5 22 22 22 5 0 109.038 0.217 0.000 0.000 0.236 C6 C8 #10 C7 #9 H6 22 22 22 5 0 -108.897 0.217 0.000 0.000 0.236 C6 C9 #11 C10 #13 C11 22 3 22 22 0 171.255 0.000 0.000 0.000 0.000 C6 C9 #11 C10 #13 C12 22 3 22 22 0 104.170 0.000 0.000 0.000 0.000 C7 C6 #8 C8 #10 H7 22 22 22 5 0 107.140 0.210 0.000 0.000 0.236 C7 C6 #8 C8 #10 H8 22 22 22 5 0 -107.332 0.211 0.000 0.000 0.236 C7 C6 #8 C9 #11 O3 22 22 3 7 0 31.446 0.294 0.000 0.400 0.400 C7 C6 #8 C9 #11 C10 22 22 3 22 0 -147.785 0.000 0.000 0.000 0.000 C7 C8 #10 C6 #8 C9 22 22 22 3 0 106.835 0.209 0.000 0.000 0.236 C8 C6 #8 C7 #9 H5 22 22 22 5 0 -107.741 0.213 0.000 0.000 0.236 C8 C6 #8 C7 #9 H6 22 22 22 5 0 107.600 0.212 0.000 0.000 0.236 C8 C6 #8 C9 #11 O3 22 22 3 7 0 -35.703 0.277 0.000 0.400 0.400 C8 C6 #8 C9 #11 C10 22 22 3 22 0 145.066 0.000 0.000 0.000 0.000 C8 C7 #9 C6 #8 C9 22 22 22 3 0 -107.289 0.211 0.000 0.000 0.236 C9 C6 #8 C7 #9 H5 3 22 22 5 0 144.970 0.149 0.000 0.000 0.236 C9 C6 #8 C7 #9 H6 3 22 22 5 0 0.311 0.236 0.000 0.000 0.236 C9 C6 #8 C8 #10 H7 3 22 22 5 0 -146.025 0.142 0.000 0.000 0.236 C9 C6 #8 C8 #10 H8 3 22 22 5 0 -0.496 0.236 0.000 0.000 0.236 C9 C10 #13 C11 #14 C12 3 22 22 22 0 -105.734 0.205 0.000 0.000 0.236 C9 C10 #13 C11 #14 H9 3 22 22 5 0 2.265 0.235 0.000 0.000 0.236 C9 C10 #13 C11 #14 H10 3 22 22 5 0 146.270 0.141 0.000 0.000 0.236 C9 C10 #13 C12 #15 C11 3 22 22 22 0 108.437 0.215 0.000 0.000 0.236 C9 C10 #13 C12 #15 H11 3 22 22 5 0 -144.444 0.152 0.000 0.000 0.236 C9 C10 #13 C12 #15 H12 3 22 22 5 0 1.321 0.236 0.000 0.000 0.236 O3 C9 #11 C10 #13 C11 7 3 22 22 0 -7.977 0.391 0.000 0.400 0.400 O3 C9 #11 C10 #13 C12 7 3 22 22 0 -75.062 0.432 0.000 0.400 0.400 C10 C11 #14 C12 #15 H11 22 22 22 5 0 -109.264 0.218 0.000 0.000 0.236 C10 C11 #14 C12 #15 H12 22 22 22 5 0 109.262 0.218 0.000 0.000 0.236 C10 C12 #15 C11 #14 H9 22 22 22 5 0 -108.808 0.216 0.000 0.000 0.236 C10 C12 #15 C11 #14 H10 22 22 22 5 0 108.808 0.216 0.000 0.000 0.236 C11 C10 #13 C12 #15 H11 22 22 22 5 0 107.119 0.210 0.000 0.000 0.236 C11 C10 #13 C12 #15 H12 22 22 22 5 0 -107.117 0.210 0.000 0.000 0.236 C12 C10 #13 C11 #14 H9 22 22 22 5 0 107.999 0.213 0.000 0.000 0.236 C12 C10 #13 C11 #14 H10 22 22 22 5 0 -107.996 0.213 0.000 0.000 0.236 H1 C3 #4 C4 #5 H3 5 22 22 5 0 -141.819 0.167 0.000 0.000 0.236 H1 C3 #4 C4 #5 H4 5 22 22 5 0 -0.159 0.236 0.000 0.000 0.236 H2 C3 #4 C4 #5 H3 5 22 22 5 0 0.237 0.236 0.000 0.000 0.236 H2 C3 #4 C4 #5 H4 5 22 22 5 0 141.896 0.167 0.000 0.000 0.236 H5 C7 #9 C8 #10 H7 5 22 22 5 0 -0.233 0.236 0.000 0.000 0.236 H5 C7 #9 C8 #10 H8 5 22 22 5 0 -141.903 0.167 0.000 0.000 0.236 H6 C7 #9 C8 #10 H7 5 22 22 5 0 141.832 0.167 0.000 0.000 0.236 H6 C7 #9 C8 #10 H8 5 22 22 5 0 0.162 0.236 0.000 0.000 0.236 H9 C11 #14 C12 #15 H11 5 22 22 5 0 141.928 0.166 0.000 0.000 0.236 H9 C11 #14 C12 #15 H12 5 22 22 5 0 0.454 0.236 0.000 0.000 0.236 H10 C11 #14 C12 #15 H11 5 22 22 5 0 -0.456 0.236 0.000 0.000 0.236 H10 C11 #14 C12 #15 H12 5 22 22 5 0 -141.930 0.166 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 20.7345 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.203 12.890 37.869 -24.980 30.313 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #2 2.943 0.594 1.255 -0.661 9.485 3.776 0.066 C4 #5 O1 #2 2.968 0.521 1.147 -0.626 9.407 3.776 0.066 C5 #6 O1 #2 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066 O2 #7 C1 #1 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066 O2 #7 C3 #4 2.891 0.772 1.513 -0.741 9.654 3.776 0.066 O2 #7 C4 #5 3.171 0.143 0.552 -0.409 8.815 3.776 0.066 C6 #8 C1 #1 2.945 1.271 2.228 -0.958 0.000 3.984 0.068 C6 #8 O1 #2 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066 C6 #8 C3 #4 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068 C6 #8 C4 #5 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068 C7 #9 C1 #1 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068 C7 #9 C2 #3 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068 C7 #9 O2 #7 2.891 0.772 1.513 -0.741 9.654 3.776 0.066 C8 #10 C1 #1 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068 C8 #10 C2 #3 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068 C8 #10 C4 #5 4.099 -0.066 0.047 -0.112 3.201 3.984 0.068 C8 #10 O2 #7 3.171 0.143 0.552 -0.409 8.815 3.776 0.066 C9 #11 O1 #2 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066 C9 #11 C2 #3 2.945 1.271 2.229 -0.958 0.000 3.984 0.068 C9 #11 C3 #4 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068 C9 #11 C4 #5 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068 C9 #11 O2 #7 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066 O3 #12 C1 #1 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066 O3 #12 C2 #3 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066 O3 #12 C5 #6 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066 O3 #12 C7 #9 2.943 0.594 1.254 -0.660 9.485 3.776 0.066 O3 #12 C8 #10 2.968 0.521 1.147 -0.626 9.407 3.776 0.066 C10 #13 C3 #4 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068 C10 #13 C4 #5 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068 C10 #13 C5 #6 2.816 2.156 3.431 -1.275 0.000 3.984 0.068 C10 #13 O2 #7 3.903 -0.063 0.043 -0.106 0.000 3.776 0.066 C10 #13 C7 #9 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068 C10 #13 C8 #10 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068 C11 #14 O1 #2 2.893 0.763 1.500 -0.737 9.646 3.776 0.066 C11 #14 C2 #3 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068 C11 #14 C5 #6 4.334 -0.055 0.023 -0.078 -8.635 3.984 0.068 C11 #14 C6 #8 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068 C11 #14 O3 #12 2.893 0.763 1.501 -0.737 9.646 3.776 0.066 C12 #15 O1 #2 3.201 0.111 0.495 -0.384 8.733 3.776 0.066 C12 #15 C2 #3 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068 C12 #15 C3 #4 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068 C12 #15 C5 #6 3.697 -0.047 0.173 -0.221 -10.102 3.984 0.068 C12 #15 C6 #8 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068 C12 #15 C7 #9 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068 C12 #15 O3 #12 3.201 0.111 0.495 -0.384 8.733 3.776 0.066 H1 #16 C1 #1 2.764 0.353 0.676 -0.323 5.045 3.633 0.027 H1 #16 O1 #2 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036 H1 #16 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027 H2 #17 C1 #1 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027 H2 #17 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027 H2 #17 O2 #7 2.589 0.268 0.604 -0.335 -7.171 3.280 0.036 H3 #18 C1 #1 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027 H3 #18 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027 H3 #18 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036 H3 #18 C6 #8 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H3 #18 C8 #10 3.858 -0.024 0.013 -0.037 -1.700 3.633