OPTIMOL: Molecular and Macromolecular Optimization Package 09-Apr-99 08:47:37 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 MMFFSOOP.PAR 926 TORSION PARAMETERS READ FROM MMFFSTOR.PAR Enter the format for the SUBJECT MOLECULE FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 1 Enter the input file name: # MMFF94s_dative.mrk INPUT FILE: MMFF94s_dative.mrk Subject Molecule: AMPTRB10: 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 9909908381 MOL halgren O E = -16.9586 G = 7.75E-07 MMFF94S 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 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 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) -16.95852 Bond Stretching 2.95269 Angle Bending 15.86222 Out-of-Plane Bending 0.29439 Stretch-Bend 0.07605 Bond Torsion Rotatable Bonds 3.61811 Ring Bonds 0.02846 Total Torsion 3.64657 Nonbonded vdW Repulsion 49.85746 vdW Attraction -23.40795 Net vdW 26.44951 Electrostatic -66.23995 RMS gradient = 3.95E-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 0.016 7.432 N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.042 7.432 N1 #1 H1 #15 58 36 0 1.009 1.019 -0.010 0.052 6.610 C2 #2 N2 #3 37 40 0 1.364 1.398 -0.034 0.550 6.168 C2 #2 N3 #4 37 38 0 1.335 1.333 0.002 0.002 5.737 N2 #3 H21 #16 40 28 0 1.007 1.018 -0.011 0.062 6.576 N2 #3 H22 #17 40 28 0 1.017 1.018 -0.001 0.001 6.576 N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.076 5.737 C4 #5 N4 #6 37 40 0 1.380 1.398 -0.018 0.153 6.168 C4 #5 C41 #7 37 37 0 1.399 1.374 0.025 0.238 5.573 N4 #6 H41 #18 40 28 0 1.011 1.018 -0.007 0.025 6.576 N4 #6 H42 #19 40 28 0 1.015 1.018 -0.003 0.005 6.576 C41 #7 N5 #8 37 38 0 1.360 1.333 0.027 0.276 5.737 C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.296 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 0.067 4.957 C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.161 5.573 C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.078 4.957 C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.346 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 0.000 4.766 N8 #13 C81 #14 38 37 0 1.359 1.333 0.026 0.255 5.737 TOTAL BOND STRAIN ENERGY = 2.9527 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 122.138 122.710 -0.572 0.007 0.996 C2 N1 #1 H1 37 58 36 0 120.810 118.713 2.097 0.062 0.650 C81 N1 #1 H1 37 58 36 0 117.052 118.713 -1.661 0.040 0.650 N1 C2 #2 N2 58 37 40 0 119.350 119.417 -0.067 0.000 1.103 N1 C2 #2 N3 58 37 38 0 122.723 128.362 -5.639 0.709 0.979 N2 C2 #2 N3 40 37 38 0 117.927 123.755 -5.828 0.794 1.024 C2 N2 #3 H21 37 40 28 0 127.284 110.288 16.996 3.695 0.662 C2 N2 #3 H22 37 40 28 0 115.064 110.288 4.776 0.320 0.662 H21 N2 #3 H22 28 40 28 0 117.651 109.160 8.491 0.833 0.560 C2 N3 #4 C4 37 38 37 0 116.755 115.406 1.349 0.043 1.085 N3 C4 #5 N4 38 37 40 0 115.703 123.755 -8.052 1.537 1.024 N3 C4 #5 C41 38 37 37 0 123.709 126.139 -2.430 0.078 0.596 N4 C4 #5 C41 40 37 37 0 120.552 121.633 -1.081 0.027 1.045 C4 N4 #6 H41 37 40 28 0 119.299 110.288 9.011 1.104 0.662 C4 N4 #6 H42 37 40 28 0 119.533 110.288 9.245 1.160 0.662 H41 N4 #6 H42 28 40 28 0 119.704 109.160 10.544 1.264 0.560 C4 C41 #7 N5 37 37 38 0 123.681 126.139 -2.458 0.080 0.596 C4 C41 #7 C81 37 37 37 0 115.438 119.977 -4.539 0.312 0.669 N5 C41 #7 C81 38 37 37 0 120.880 126.139 -5.259 0.375 0.596 C41 N5 #8 C6 37 38 37 0 118.101 115.406 2.695 0.169 1.085 N5 C6 #9 C61 38 37 1 0 116.709 118.432 -1.723 0.065 0.992 N5 C6 #9 C7 38 37 37 0 120.905 126.139 -5.234 0.371 0.596 C61 C6 #9 C7 1 37 37 0 122.386 120.419 1.967 0.067 0.803 C6 C61 #10 H61 37 1 5 0 110.435 109.491 0.944 0.012 0.627 C6 C61 #10 H62 37 1 5 0 110.694 109.491 1.203 0.020 0.627 C6 C61 #10 H63 37 1 5 0 110.435 109.491 0.944 0.012 0.627 H61 C61 #10 H62 5 1 5 0 107.859 108.836 -0.977 0.011 0.516 H61 C61 #10 H63 5 1 5 0 109.484 108.836 0.648 0.005 0.516 H62 C61 #10 H63 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 C6 C7 #11 C71 37 37 1 0 121.911 120.419 1.492 0.039 0.803 C6 C7 #11 N8 37 37 38 0 121.386 126.139 -4.753 0.305 0.596 C71 C7 #11 N8 1 37 38 0 116.703 118.432 -1.729 0.066 0.992 C7 C71 #12 H71 37 1 5 0 110.659 109.491 1.168 0.019 0.627 C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627 C7 C71 #12 H73 37 1 5 0 110.442 109.491 0.951 0.012 0.627 H71 C71 #12 H72 5 1 5 0 107.855 108.836 -0.981 0.011 0.516 H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 H72 C71 #12 H73 5 1 5 0 109.505 108.836 0.669 0.005 0.516 C7 N8 #13 C81 37 38 37 0 117.617 115.406 2.211 0.114 1.085 N1 C81 #14 C41 58 37 37 0 119.237 120.052 -0.815 0.015 1.014 N1 C81 #14 N8 58 37 38 0 119.651 128.362 -8.711 1.727 0.979 C41 C81 #14 N8 37 37 38 0 121.112 126.139 -5.027 0.342 0.596 TOTAL ANGLE STRAIN ENERGY = 15.8622 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 122.138 -0.572 -0.005 0.002 0.300 C81 N1 #1 C2 37 58 37 0 122.138 -0.572 0.009 -0.004 0.300 C2 N1 #1 H1 37 58 36 0 120.810 2.097 -0.005 -0.009 0.300 H1 N1 #1 C2 36 58 37 0 120.810 2.097 -0.010 -0.005 0.100 C81 N1 #1 H1 37 58 36 0 117.052 -1.661 0.009 -0.011 0.300 H1 N1 #1 C81 36 58 37 0 117.052 -1.661 -0.010 0.004 0.100 N1 C2 #2 N2 58 37 40 0 119.350 -0.067 -0.005 0.000 0.300 N2 C2 #2 N1 40 37 58 0 119.350 -0.067 -0.034 0.002 0.300 N1 C2 #2 N3 58 37 38 0 122.723 -5.639 -0.005 0.023 0.300 N3 C2 #2 N1 38 37 58 0 122.723 -5.639 0.002 -0.008 0.300 N2 C2 #2 N3 40 37 38 0 117.927 -5.828 -0.034 0.149 0.300 N3 C2 #2 N2 38 37 40 0 117.927 -5.828 0.002 -0.009 0.300 C2 N2 #3 H21 37 40 28 0 127.284 16.996 -0.034 -0.614 0.423 H21 N2 #3 C2 28 40 37 0 127.284 16.996 -0.011 -0.090 0.186 C2 N2 #3 H22 37 40 28 0 115.064 4.776 -0.034 -0.173 0.423 H22 N2 #3 C2 28 40 37 0 115.064 4.776 -0.001 -0.003 0.186 H21 N2 #3 H22 28 40 28 0 117.651 8.491 -0.011 -0.023 0.094 H22 N2 #3 H21 28 40 28 0 117.651 8.491 -0.001 -0.003 0.094 C2 N3 #4 C4 37 38 37 0 116.755 1.349 0.002 -0.002 -0.342 C4 N3 #4 C2 37 38 37 0 116.755 1.349 0.014 -0.016 -0.342 N3 C4 #5 N4 38 37 40 0 115.703 -8.052 0.014 -0.083 0.300 N4 C4 #5 N3 40 37 38 0 115.703 -8.052 -0.018 0.111 0.300 N3 C4 #5 C41 38 37 37 0 123.709 -2.430 0.014 0.039 -0.466 C41 C4 #5 N3 37 37 38 0 123.709 -2.430 0.025 0.065 -0.424 N4 C4 #5 C41 40 37 37 0 120.552 -1.081 -0.018 0.045 0.901 C41 C4 #5 N4 37 37 40 0 120.552 -1.081 0.025 -0.029 0.429 C4 N4 #6 H41 37 40 28 0 119.299 9.011 -0.018 -0.175 0.423 H41 N4 #6 C4 28 40 37 0 119.299 9.011 -0.007 -0.030 0.186 C4 N4 #6 H42 37 40 28 0 119.533 9.245 -0.018 -0.179 0.423 H42 N4 #6 C4 28 40 37 0 119.533 9.245 -0.003 -0.015 0.186 H41 N4 #6 H42 28 40 28 0 119.704 10.544 -0.007 -0.018 0.094 H42 N4 #6 H41 28 40 28 0 119.704 10.544 -0.003 -0.008 0.094 C4 C41 #7 N5 37 37 38 0 123.681 -2.458 0.025 0.065 -0.424 N5 C41 #7 C4 38 37 37 0 123.681 -2.458 0.027 0.076 -0.466 C4 C41 #7 C81 37 37 37 0 115.438 -4.539 0.025 0.117 -0.411 C81 C41 #7 C4 37 37 37 0 115.438 -4.539 0.028 0.131 -0.411 N5 C41 #7 C81 38 37 37 0 120.880 -5.259 0.027 0.163 -0.466 C81 C41 #7 N5 37 37 38 0 120.880 -5.259 0.028 0.157 -0.424 C41 N5 #8 C6 37 38 37 0 118.101 2.695 0.027 -0.061 -0.342 C6 N5 #8 C41 37 38 37 0 118.101 2.695 0.025 -0.058 -0.342 N5 C6 #9 C61 38 37 1 0 116.709 -1.723 0.025 -0.033 0.300 C61 C6 #9 N5 1 37 38 0 116.709 -1.723 0.014 -0.018 0.300 N5 C6 #9 C7 38 37 37 0 120.905 -5.234 0.025 0.154 -0.466 C7 C6 #9 N5 37 37 38 0 120.905 -5.234 0.020 0.114 -0.424 C61 C6 #9 C7 1 37 37 0 122.386 1.967 0.014 0.033 0.485 C7 C6 #9 C61 37 37 1 0 122.386 1.967 0.020 0.031 0.311 C6 C61 #10 H61 37 1 5 0 110.435 0.944 0.014 0.009 0.287 H61 C61 #10 C6 5 1 37 0 110.435 0.944 0.001 0.000 0.074 C6 C61 #10 H62 37 1 5 0 110.694 1.203 0.014 0.012 0.287 H62 C61 #10 C6 5 1 37 0 110.694 1.203 0.002 0.000 0.074 C6 C61 #10 H63 37 1 5 0 110.435 0.944 0.014 0.009 0.287 H63 C61 #10 C6 5 1 37 0 110.435 0.944 0.001 0.000 0.074 H61 C61 #10 H62 5 1 5 0 107.859 -0.977 0.001 0.000 0.115 H62 C61 #10 H61 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115 H61 C61 #10 H63 5 1 5 0 109.484 0.648 0.001 0.000 0.115 H63 C61 #10 H61 5 1 5 0 109.484 0.648 0.001 0.000 0.115 H62 C61 #10 H63 5 1 5 0 107.857 -0.979 0.002 -0.001 0.115 H63 C61 #10 H62 5 1 5 0 107.857 -0.979 0.001 0.000 0.115 C6 C7 #11 C71 37 37 1 0 121.911 1.492 0.020 0.024 0.311 C71 C7 #11 C6 1 37 37 0 121.911 1.492 0.015 0.027 0.485 C6 C7 #11 N8 37 37 38 0 121.386 -4.753 0.020 0.103 -0.424 N8 C7 #11 C6 38 37 37 0 121.386 -4.753 0.030 0.166 -0.466 C71 C7 #11 N8 1 37 38 0 116.703 -1.729 0.015 -0.020 0.300 N8 C7 #11 C71 38 37 1 0 116.703 -1.729 0.030 -0.039 0.300 C7 C71 #12 H71 37 1 5 0 110.659 1.168 0.015 0.013 0.287 H71 C71 #12 C7 5 1 37 0 110.659 1.168 0.002 0.000 0.074 C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287 H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074 C7 C71 #12 H73 37 1 5 0 110.442 0.951 0.015 0.010 0.287 H73 C71 #12 C7 5 1 37 0 110.442 0.951 0.001 0.000 0.074 H71 C71 #12 H72 5 1 5 0 107.855 -0.981 0.002 -0.001 0.115 H72 C71 #12 H71 5 1 5 0 107.855 -0.981 0.001 0.000 0.115 H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115 H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115 H72 C71 #12 H73 5 1 5 0 109.505 0.669 0.001 0.000 0.115 H73 C71 #12 H72 5 1 5 0 109.505 0.669 0.001 0.000 0.115 C7 N8 #13 C81 37 38 37 0 117.617 2.211 0.030 -0.057 -0.342 C81 N8 #13 C7 37 38 37 0 117.617 2.211 0.026 -0.048 -0.342 N1 C81 #14 C41 58 37 37 0 119.237 -0.815 0.009 -0.006 0.300 C41 C81 #14 N1 37 37 58 0 119.237 -0.815 0.028 -0.017 0.300 N1 C81 #14 N8 58 37 38 0 119.651 -8.711 0.009 -0.059 0.300 N8 C81 #14 N1 38 37 58 0 119.651 -8.711 0.026 -0.167 0.300 C41 C81 #14 N8 37 37 38 0 121.112 -5.027 0.028 0.150 -0.424 N8 C81 #14 C41 38 37 37 0 121.112 -5.027 0.026 0.150 -0.466 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0760 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.000 0.000 0.025 C2 N1 H1 C81 #14 37 58 36 37 0.000 0.000 0.025 C81 N1 H1 C2 #2 37 58 36 37 0.000 0.000 0.025 N1 C2 N2 N3 #4 58 37 40 38 0.000 0.000 0.035 N1 C2 N3 N2 #3 58 37 38 40 0.000 0.000 0.035 N2 C2 N3 N1 #1 40 37 38 58 0.000 0.000 0.035 C2 N2 H21 H22 #17 37 40 28 28 0.318 0.000 0.030 C2 N2 H22 H21 #16 37 40 28 28 -0.279 0.000 0.030 H21 N2 H22 C2 #2 28 40 28 37 0.285 0.000 0.030 N3 C4 N4 C41 #7 38 37 40 37 1.821 0.003 0.035 N3 C4 C41 N4 #6 38 37 37 40 -1.972 0.003 0.035 N4 C4 C41 N3 #4 40 37 37 38 1.905 0.003 0.035 C4 N4 H41 H42 #19 37 40 28 28 -12.009 0.095 0.030 C4 N4 H42 H41 #18 37 40 28 28 12.037 0.095 0.030 H41 N4 H42 C4 #5 28 40 28 37 -12.058 0.096 0.030 C4 C41 N5 C81 #14 37 37 38 37 -0.244 0.000 0.035 C4 C41 C81 N5 #8 37 37 37 38 0.225 0.000 0.035 N5 C41 C81 C4 #5 38 37 37 37 -0.237 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 0.000 0.000 0.035 N1 C81 N8 C41 #7 58 37 38 37 0.000 0.000 0.035 C41 C81 N8 N1 #1 37 37 38 58 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2944 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.162 0.000 0.000 4.000 0.000 N1 C2 #2 N2 #3 H22 58 37 40 28 0 -179.812 0.000 0.000 4.000 0.000 N1 C2 #2 N3 #4 C4 58 37 38 37 0 -0.184 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.105 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.843 0.000 0.000 7.000 0.000 N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.974 0.000 0.000 7.000 0.000 C2 N1 #1 C81 #14 C41 37 58 37 37 0 0.003 0.000 0.000 6.000 0.000 C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.987 0.000 0.000 6.000 0.000 C2 N3 #4 C4 #5 N4 37 38 37 40 0 178.117 0.008 0.000 7.000 0.000 C2 N3 #4 C4 #5 C41 37 38 37 37 0 0.306 0.000 0.000 7.000 0.000 N2 C2 #2 N1 #1 C81 40 37 58 37 0 179.976 0.000 0.000 6.000 0.000 N2 C2 #2 N1 #1 H1 40 37 58 36 0 0.025 0.000 0.000 6.000 0.000 N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.875 0.000 0.000 7.000 0.000 N3 C2 #2 N1 #1 C81 38 37 58 37 0 0.036 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 38 37 58 36 0 -179.915 0.000 0.000 6.000 0.000 N3 C2 #2 N2 #3 H21 38 37 40 28 0 179.780 0.000 0.000 4.000 0.000 N3 C2 #2 N2 #3 H22 38 37 40 28 0 0.131 0.000 0.000 4.000 0.000 N3 C4 #5 N4 #6 H41 38 37 40 28 0 2.399 0.007 0.000 4.000 0.000 N3 C4 #5 N4 #6 H42 38 37 40 28 0 168.563 0.157 0.000 4.000 0.000 N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.997 0.000 0.000 7.000 0.000 N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.968 0.000 0.000 7.000 0.000 C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.880 0.000 0.000 7.000 0.000 N4 C4 #5 C41 #7 N5 40 37 37 38 0 2.293 0.011 0.000 7.000 0.000 N4 C4 #5 C41 #7 C81 40 37 37 37 0 -177.977 0.009 0.000 7.000 0.000 C41 C4 #5 N4 #6 H41 37 37 40 28 0 -179.716 0.000 0.698 2.542 3.072 C41 C4 #5 N4 #6 H42 37 37 40 28 0 -13.552 3.529 0.698 2.542 3.072 C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.821 0.000 0.000 7.000 0.000 C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.187 0.000 0.000 7.000 0.000 C41 C81 #14 N1 #1 H1 37 37 58 36 0 179.956 0.000 0.000 6.000 0.000 C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.042 0.000 0.000 7.000 0.000 N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.142 0.000 0.000 7.000 0.000 N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.373 0.200 0.000 0.000 0.200 N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.007 0.200 0.000 0.000 0.200 N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.384 0.200 0.000 0.000 0.200 N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.986 0.000 0.000 7.000 0.000 N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.006 0.000 0.000 7.000 0.000 C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.253 0.000 0.000 7.000 0.000 C6 C7 #11 C71 #12 H71 37 37 1 5 0 -179.997 0.000 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.647 -0.319 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.631 -0.319 0.000 -0.420 0.391 C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.108 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.006 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 N8 1 37 37 38 0 179.998 0.000 0.000 7.000 0.000 C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.619 -0.319 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H62 37 37 1 5 0 -179.999 0.000 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.624 -0.319 0.000 -0.420 0.391 C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.899 0.000 0.000 7.000 0.000 N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.010 0.200 0.000 0.000 0.200 N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.345 0.200 0.000 0.000 0.200 N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.377 0.200 0.000 0.000 0.200 N8 C81 #14 N1 #1 H1 38 37 58 36 0 -0.059 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.6466 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.172 26.450 49.857 -23.408 -66.240 3.618 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.657 3.654 5.379 -1.724 -6.753 3.975 0.064 C4 #5 N2 #3 3.529 0.042 0.377 -0.336 -25.678 4.055 0.068 N4 #6 N1 #1 4.035 -0.063 0.032 -0.095 13.097 3.791 0.071 N4 #6 C2 #2 3.523 0.046 0.385 -0.339 -48.367 4.055 0.068 C41 #7 C2 #2 2.724 5.042 7.219 -2.177 21.457 4.193 0.068 C41 #7 N2 #3 4.088 -0.068 0.061 -0.129 -22.388 4.055 0.068 N5 #8 N1 #1 3.607 -0.070 0.102 -0.173 7.558 3.708 0.072 N5 #8 C2 #2 4.084 -0.064 0.049 -0.113 -38.400 3.995 0.065 N5 #8 N3 #4 3.672 -0.072 0.090 -0.161 25.723 3.735 0.072 N5 #8 N4 #6 2.855 1.151 2.088 -0.937 47.835 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 3.644 0.045 0.383 -0.338 4.602 4.193 0.068 C6 #9 N4 #6 4.210 -0.064 0.042 -0.106 -11.680 4.055 0.068 C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067 C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064 C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.066 4.193 0.068 C7 #11 C4 #5 4.109 -0.067 0.088 -0.155 5.450 4.193 0.068 C7 #11 C41 #7 2.715 5.209 7.435 -2.226 4.650 4.193 0.068 C71 #12 C41 #7 4.215 -0.064 0.043 -0.107 3.463 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 2.991 0.890 1.695 -0.805 1.686 3.938 0.068 N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.039 3.995 0.065 N8 #13 N3 #4 4.110 -0.056 0.021 -0.077 30.685 3.735 0.072 N8 #13 C4 #5 3.634 -0.029 0.214 -0.243 -17.186 3.995 0.065 N8 #13 N5 #8 2.802 1.122 2.051 -0.929 33.572 3.735 0.072 N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.771 3.843 0.069 C81 #14 N2 #3 3.559 0.024 0.341 -0.318 -41.676 4.055 0.068 C81 #14 N3 #4 2.752 2.738 4.186 -1.448 -36.972 3.995 0.065 C81 #14 N4 #6 3.650 -0.018 0.252 -0.269 -40.646 4.055 0.068 C81 #14 C6 #9 2.719 5.136 7.341 -2.205 10.049 4.193 0.068 C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.491 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 2.526 -0.017 0.025 -0.042 -39.758 2.602 0.017 H1 #15 C4 #5 3.665 -0.027 0.012 -0.038 16.747 3.403 0.031 H1 #15 C41 #7 3.263 -0.029 0.053 -0.082 10.651 3.403 0.031 H1 #15 N8 #13 2.482 -0.018 0.024 -0.041 -27.871 2.540 0.018 H21 #16 N1 #1 2.644 0.077 0.300 -0.223 -6.618 3.146 0.036 H21 #16 H1 #15 2.448 -0.017 0.049 -0.066 24.302 2.614 0.022 H22 #17 N1 #1 3.203 -0.035 0.029 -0.064 -5.482 3.146 0.036 H22 #17 N3 #4 2.434 -0.016 0.031 -0.047 -24.868 2.540 0.018 H41 #18 N3 #4 2.481 -0.018 0.024 -0.041 -24.402 2.540 0.018 H41 #18 C41 #7 3.322 -0.031 0.043 -0.073 9.158 3.403 0.031 H42 #19 C41 #7 2.622 0.336 0.675 -0.339 11.557 3.403 0.031 H42 #19 N5 #8 2.549 -0.018 0.017 -0.035 -31.691 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 2.857 0.361 0.669 -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 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025 H62 #21 N5 #8 2.504 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 3.155 -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 0.738 1.241 -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 2.968 0.093 0.290 -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 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 H72 #24 H63 #22 3.111 -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 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 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: BEWCUB : 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 9909908381 MOL halgren O E = 60.3932 G = 8.62E-07 MMFF94S 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) 60.39329 Bond Stretching 4.52680 Angle Bending 22.24080 Out-of-Plane Bending 3.11334 Stretch-Bend 0.23923 Bond Torsion Rotatable Bonds 3.75628 Ring Bonds 20.42888 Total Torsion 24.18516 Nonbonded vdW Repulsion 116.23963 vdW Attraction -68.97363 Net vdW 47.26601 Electrostatic -41.17805 RMS gradient = 3.49E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 2 0 1.376 1.362 0.014 0.092 6.329 N1 #1 C5 #5 10 20 0 1.468 1.456 0.012 0.044 4.240 N1 #1 C7 #7 10 3 0 1.360 1.369 -0.009 0.031 5.829 C2 #2 C3 #3 2 2 0 1.343 1.333 0.010 0.064 9.505 C2 #2 C24 #24 2 3 1 1.489 1.468 0.021 0.137 4.565 C3 #3 C4 #4 2 1 0 1.506 1.482 0.024 0.185 4.539 C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.013 3.247 C4 #4 C5 #5 1 20 0 1.530 1.504 0.026 0.222 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 1.518 1.507 0.011 0.034 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 1.470 1.471 -0.001 0.000 4.481 C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.134 8.166 C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.105 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 0.090 3.247 S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770 C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505 C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170 C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.067 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 0.096 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 1.227 1.222 0.005 0.025 12.950 C13 #13 C15 #15 3 1 0 1.505 1.492 0.013 0.053 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 1.093 1.093 0.000 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 0.070 5.047 C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.192 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 0.006 4.766 C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.310 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 0.209 5.573 C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306 C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.273 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 0.245 5.573 C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705 C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.198 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 0.030 9.420 N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420 TOTAL BOND STRAIN ENERGY = 4.5268 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 110.371 111.544 -1.173 0.034 1.132 C2 N1 #1 C7 2 10 3 0 124.475 120.703 3.772 0.304 1.000 C5 N1 #1 C7 20 10 3 4 94.823 93.349 1.474 0.065 1.371 N1 C2 #2 C3 10 2 2 0 110.563 120.828 -10.265 2.483 1.003 N1 C2 #2 C24 10 2 3 1 121.960 115.698 6.262 0.854 1.039 C3 C2 #2 C24 2 2 3 1 127.441 111.297 16.144 2.763 0.545 C2 C3 #3 C4 2 2 1 0 111.106 122.141 -11.035 1.932 0.672 C2 C3 #3 S9 2 2 17 0 125.452 117.167 8.285 1.385 0.977 C4 C3 #3 S9 1 2 17 0 123.354 121.868 1.486 0.042 0.883 C3 C4 #4 C5 2 1 20 0 102.298 107.448 -5.150 0.634 1.053 C3 C4 #4 H1 2 1 5 0 111.171 110.292 0.879 0.011 0.632 C3 C4 #4 H2 2 1 5 0 111.021 110.292 0.729 0.007 0.632 C5 C4 #4 H1 20 1 5 0 112.374 111.000 1.374 0.029 0.706 C5 C4 #4 H2 20 1 5 0 110.623 111.000 -0.377 0.002 0.706 H1 C4 #4 H2 5 1 5 0 109.233 108.836 0.397 0.002 0.516 N1 C5 #5 C4 10 20 1 0 104.544 110.057 -5.513 0.761 1.100 N1 C5 #5 C6 10 20 30 4 85.414 86.657 -1.243 0.052 1.507 N1 C5 #5 H3 10 20 5 0 111.422 112.010 -0.588 0.005 0.663 C4 C5 #5 C6 1 20 30 0 121.333 115.220 6.113 0.712 0.908 C4 C5 #5 H3 1 20 5 0 113.276 114.057 -0.781 0.006 0.417 C6 C5 #5 H3 30 20 5 0 115.927 116.038 -0.111 0.000 0.688 C5 C6 #6 C7 20 30 3 7 88.418 89.957 -1.539 0.067 1.280 C5 C6 #6 C8 20 30 2 0 136.640 132.187 4.453 0.306 0.727 C7 C6 #6 C8 3 30 2 1 134.939 128.756 6.183 0.624 0.778 N1 C7 #7 C6 10 3 30 7 91.311 90.508 0.803 0.020 1.438 N1 C7 #7 O23 10 3 7 0 133.573 127.152 6.421 0.783 0.907 C6 C7 #7 O23 30 3 7 1 134.708 129.010 5.698 0.664 0.972 C6 C8 #8 C17 30 2 1 0 122.549 124.605 -2.056 0.078 0.826 C6 C8 #8 C18 30 2 1 0 124.625 124.605 0.020 0.000 0.826 C17 C8 #8 C18 1 2 1 0 112.826 118.043 -5.217 0.465 0.752 C3 S9 #9 C10 2 17 2 0 99.723 97.901 1.822 0.094 1.313 C3 S9 #9 O16 2 17 7 0 104.660 105.412 -0.752 0.018 1.478 C10 S9 #9 O16 2 17 7 0 105.882 105.412 0.470 0.007 1.478 S9 C10 #10 C11 17 2 2 0 119.609 117.167 2.442 0.126 0.977 S9 C10 #10 H4 17 2 5 0 119.219 124.000 -4.781 0.255 0.492 C11 C10 #10 H4 2 2 5 0 121.168 121.004 0.164 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 0 122.935 120.703 2.232 0.108 1.000 C11 N12 #12 H6 2 10 28 0 118.744 118.553 0.191 0.001 0.638 C13 N12 #12 H6 3 10 28 0 118.320 120.277 -1.957 0.049 0.575 N12 C13 #13 O14 10 3 7 0 124.714 127.152 -2.438 0.120 0.907 N12 C13 #13 C15 10 3 1 0 113.135 112.735 0.400 0.003 0.984 O14 C13 #13 C15 7 3 1 0 122.120 124.410 -2.290 0.110 0.938 C13 C15 #15 H7 3 1 5 0 110.702 108.385 2.317 0.075 0.650 C13 C15 #15 H8 3 1 5 0 109.276 108.385 0.891 0.011 0.650 C13 C15 #15 H9 3 1 5 0 109.530 108.385 1.145 0.019 0.650 H7 C15 #15 H8 5 1 5 0 109.390 108.836 0.554 0.003 0.516 H7 C15 #15 H9 5 1 5 0 108.487 108.836 -0.349 0.001 0.516 H8 C15 #15 H9 5 1 5 0 109.437 108.836 0.601 0.004 0.516 C8 C17 #17 H10 2 1 5 0 110.148 110.292 -0.144 0.000 0.632 C8 C17 #17 H11 2 1 5 0 112.820 110.292 2.528 0.087 0.632 C8 C17 #17 H12 2 1 5 0 110.165 110.292 -0.127 0.000 0.632 H10 C17 #17 H11 5 1 5 0 107.495 108.836 -1.341 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 0 107.618 108.836 -1.218 0.017 0.516 C8 C18 #18 O19 2 1 6 0 110.995 108.699 2.296 0.122 1.074 C8 C18 #18 H13 2 1 5 0 108.960 110.292 -1.332 0.025 0.632 C8 C18 #18 H14 2 1 5 0 108.923 110.292 -1.369 0.026 0.632 O19 C18 #18 H13 6 1 5 0 109.245 108.577 0.668 0.008 0.781 O19 C18 #18 H14 6 1 5 0 109.056 108.577 0.479 0.004 0.781 H13 C18 #18 H14 5 1 5 0 109.648 108.836 0.812 0.007 0.516 C18 O19 #19 C20 1 6 3 0 113.594 108.055 5.539 0.597 0.923 O19 C20 #20 O21 6 3 7 0 125.365 124.425 0.940 0.022 1.155 O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043 O21 C20 #20 C22 7 3 1 0 124.664 124.410 0.254 0.001 0.938 C20 C22 #22 H15 3 1 5 0 109.828 108.385 1.443 0.029 0.650 C20 C22 #22 H16 3 1 5 0 109.356 108.385 0.971 0.013 0.650 C20 C22 #22 H17 3 1 5 0 109.784 108.385 1.399 0.028 0.650 H15 C22 #22 H16 5 1 5 0 108.561 108.836 -0.275 0.001 0.516 H15 C22 #22 H17 5 1 5 0 110.607 108.836 1.771 0.035 0.516 H16 C22 #22 H17 5 1 5 0 108.673 108.836 -0.163 0.000 0.516 C2 C24 #24 O25 2 3 7 1 124.292 122.623 1.669 0.056 0.936 C2 C24 #24 O26 2 3 6 1 110.094 106.510 3.584 0.256 0.932 O25 C24 #24 O26 7 3 6 0 125.589 124.425 1.164 0.034 1.155 C24 O26 #26 C27 3 6 1 0 115.652 108.055 7.597 1.106 0.923 O26 C27 #27 C28 6 1 37 0 110.782 107.978 2.804 0.148 0.878 O26 C27 #27 H18 6 1 5 0 107.487 108.577 -1.090 0.020 0.781 O26 C27 #27 H19 6 1 5 0 110.993 108.577 2.416 0.098 0.781 C28 C27 #27 H18 37 1 5 0 108.808 109.491 -0.683 0.006 0.627 C28 C27 #27 H19 37 1 5 0 112.248 109.491 2.757 0.102 0.627 H18 C27 #27 H19 5 1 5 0 106.284 108.836 -2.552 0.075 0.516 C27 C28 #28 C29 1 37 37 0 120.547 120.419 0.128 0.000 0.803 C27 C28 #28 C33 1 37 37 0 120.242 120.419 -0.177 0.001 0.803 C29 C28 #28 C33 37 37 37 0 119.211 119.977 -0.766 0.009 0.669 C28 C29 #29 C30 37 37 37 0 120.544 119.977 0.567 0.005 0.669 C28 C29 #29 H22 37 37 5 0 120.335 120.571 -0.236 0.001 0.563 C30 C29 #29 H22 37 37 5 0 119.116 120.571 -1.455 0.026 0.563 C29 C30 #30 C31 37 37 37 0 119.557 119.977 -0.420 0.003 0.669 C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563 C31 C30 #30 H23 37 37 5 0 121.318 120.571 0.747 0.007 0.563 C30 C31 #31 C32 37 37 37 0 120.548 119.977 0.571 0.005 0.669 C30 C31 #31 N34 37 37 45 0 119.701 112.337 7.364 1.256 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 0 119.440 119.977 -0.537 0.004 0.669 C31 C32 #32 H20 37 37 5 0 121.548 120.571 0.977 0.012 0.563 C33 C32 #32 H20 37 37 5 0 119.010 120.571 -1.561 0.030 0.563 C28 C33 #33 C32 37 37 37 0 120.699 119.977 0.722 0.008 0.669 C28 C33 #33 H21 37 37 5 0 120.107 120.571 -0.464 0.003 0.563 C32 C33 #33 H21 37 37 5 0 119.185 120.571 -1.386 0.024 0.563 C31 N34 #34 O35 37 45 32 0 117.725 117.857 -0.132 0.000 1.298 C31 N34 #34 O36 37 45 32 0 117.831 117.857 -0.026 0.000 1.298 O35 N34 #34 O36 32 45 32 0 124.444 128.036 -3.592 0.425 1.467 TOTAL ANGLE STRAIN ENERGY = 22.2408 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 110.371 -1.173 0.014 -0.013 0.300 C5 N1 #1 C2 20 10 2 0 110.371 -1.173 0.012 -0.011 0.300 C2 N1 #1 C7 2 10 3 0 124.475 3.772 0.014 0.041 0.300 C7 N1 #1 C2 3 10 2 0 124.475 3.772 -0.009 -0.024 0.300 C5 N1 #1 C7 20 10 3 4 94.823 1.474 0.012 0.014 0.300 C7 N1 #1 C5 3 10 20 4 94.823 1.474 -0.009 -0.010 0.300 N1 C2 #2 C3 10 2 2 0 110.563 -10.265 0.014 -0.111 0.300 C3 C2 #2 N1 2 2 10 0 110.563 -10.265 0.010 -0.075 0.300 N1 C2 #2 C24 10 2 3 1 121.960 6.262 0.014 0.068 0.300 C24 C2 #2 N1 3 2 10 1 121.960 6.262 0.021 0.099 0.300 C3 C2 #2 C24 2 2 3 2 127.441 16.144 0.010 0.061 0.155 C24 C2 #2 C3 3 2 2 2 127.441 16.144 0.021 0.095 0.112 C2 C3 #3 C4 2 2 1 0 111.106 -11.035 0.010 -0.056 0.207 C4 C3 #3 C2 1 2 2 0 111.106 -11.035 0.024 -0.137 0.203 C2 C3 #3 S9 2 2 17 0 125.452 8.285 0.010 0.061 0.300 S9 C3 #3 C2 17 2 2 0 125.452 8.285 -0.007 -0.077 0.500 C4 C3 #3 S9 1 2 17 0 123.354 1.486 0.024 0.027 0.300 S9 C3 #3 C4 17 2 1 0 123.354 1.486 -0.007 -0.014 0.500 C3 C4 #4 C5 2 1 20 0 102.298 -5.150 0.024 -0.095 0.300 C5 C4 #4 C3 20 1 2 0 102.298 -5.150 0.026 -0.103 0.300 C3 C4 #4 H1 2 1 5 0 111.171 0.879 0.024 0.013 0.234 H1 C4 #4 C3 5 1 2 0 111.171 0.879 0.002 0.000 0.088 C3 C4 #4 H2 2 1 5 0 111.021 0.729 0.024 0.010 0.234 H2 C4 #4 C3 5 1 2 0 111.021 0.729 0.002 0.000 0.088 C5 C4 #4 H1 20 1 5 0 112.374 1.374 0.026 0.030 0.327 H1 C4 #4 C5 5 1 20 0 112.374 1.374 0.002 0.001 0.069 C5 C4 #4 H2 20 1 5 0 110.623 -0.377 0.026 -0.008 0.327 H2 C4 #4 C5 5 1 20 0 110.623 -0.377 0.002 0.000 0.069 H1 C4 #4 H2 5 1 5 0 109.233 0.397 0.002 0.000 0.115 H2 C4 #4 H1 5 1 5 0 109.233 0.397 0.002 0.000 0.115 N1 C5 #5 C4 10 20 1 0 104.544 -5.513 0.012 -0.051 0.300 C4 C5 #5 N1 1 20 10 0 104.544 -5.513 0.026 -0.110 0.300 N1 C5 #5 C6 10 20 30 4 85.414 -1.243 0.012 -0.011 0.300 C6 C5 #5 N1 30 20 10 4 85.414 -1.243 0.011 -0.010 0.300 N1 C5 #5 H3 10 20 5 0 111.422 -0.588 0.012 -0.005 0.300 H3 C5 #5 N1 5 20 10 0 111.422 -0.588 0.005 -0.001 0.100 C4 C5 #5 C6 1 20 30 0 121.333 6.113 0.026 0.122 0.300 C6 C5 #5 C4 30 20 1 0 121.333 6.113 0.011 0.051 0.300 C4 C5 #5 H3 1 20 5 0 113.276 -0.781 0.026 -0.015 0.290 H3 C5 #5 C4 5 20 1 0 113.276 -0.781 0.005 -0.001 0.098 C6 C5 #5 H3 30 20 5 0 115.927 -0.111 0.011 0.000 0.123 H3 C5 #5 C6 5 20 30 0 115.927 -0.111 0.005 0.000 0.108 C5 C6 #6 C7 20 30 3 9 88.418 -1.539 0.011 -0.013 0.300 C7 C6 #6 C5 3 30 20 9 88.418 -1.539 -0.001 0.001 0.300 C5 C6 #6 C8 20 30 2 0 136.640 4.453 0.011 0.037 0.300 C8 C6 #6 C5 2 30 20 0 136.640 4.453 0.015 0.051 0.300 C7 C6 #6 C8 3 30 2 2 134.939 6.183 -0.001 -0.004 0.300 C8 C6 #6 C7 2 30 3 2 134.939 6.183 0.015 0.071 0.300 N1 C7 #7 C6 10 3 30 10 91.311 0.803 -0.009 -0.005 0.300 C6 C7 #7 N1 30 3 10 10 91.311 0.803 -0.001 -0.001 0.300 N1 C7 #7 O23 10 3 7 0 133.573 6.421 -0.009 -0.049 0.353 O23 C7 #7 N1 7 3 10 0 133.573 6.421 -0.010 -0.131 0.771 C6 C7 #7 O23 30 3 7 2 134.708 5.698 -0.001 -0.004 0.300 O23 C7 #7 C6 7 3 30 2 134.708 5.698 -0.010 -0.045 0.300 C6 C8 #8 C17 30 2 1 0 122.549 -2.056 0.015 -0.024 0.300 C17 C8 #8 C6 1 2 30 0 122.549 -2.056 0.027 -0.042 0.300 C6 C8 #8 C18 30 2 1 0 124.625 0.020 0.015 0.000 0.300 C18 C8 #8 C6 1 2 30 0 124.625 0.020 0.036 0.001 0.300 C17 C8 #8 C18 1 2 1 0 112.826 -5.217 0.027 -0.090 0.250 C18 C8 #8 C17 1 2 1 0 112.826 -5.217 0.036 -0.116 0.250 C3 S9 #9 C10 2 17 2 0 99.723 1.822 -0.007 -0.010 0.300 C10 S9 #9 C3 2 17 2 0 99.723 1.822 0.020 0.027 0.300 C3 S9 #9 O16 2 17 7 0 104.660 -0.752 -0.007 0.004 0.300 O16 S9 #9 C3 7 17 2 0 104.660 -0.752 0.000 0.000 0.300 C10 S9 #9 O16 2 17 7 0 105.882 0.470 0.020 0.007 0.300 O16 S9 #9 C10 7 17 2 0 105.882 0.470 0.000 0.000 0.300 S9 C10 #10 C11 17 2 2 0 119.609 2.442 0.020 0.061 0.500 C11 C10 #10 S9 2 2 17 0 119.609 2.442 0.006 0.012 0.300 S9 C10 #10 H4 17 2 5 0 119.219 -4.781 0.020 -0.084 0.350 H4 C10 #10 S9 5 2 17 0 119.219 -4.781 0.001 -0.001 0.050 C11 C10 #10 H4 2 2 5 0 121.168 0.164 0.006 0.001 0.207 H4 C10 #10 C11 5 2 2 0 121.168 0.164 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 0.015 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 0 122.935 2.232 0.012 0.021 0.300 C13 N12 #12 C11 3 10 2 0 122.935 2.232 0.015 0.026 0.300 C11 N12 #12 H6 2 10 28 0 118.744 0.191 0.012 0.002 0.300 H6 N12 #12 C11 28 10 2 0 118.744 0.191 -0.002 0.000 0.100 C13 N12 #12 H6 3 10 28 0 118.320 -1.957 0.015 -0.010 0.137 H6 N12 #12 C13 28 10 3 0 118.320 -1.957 -0.002 0.001 0.066 N12 C13 #13 O14 10 3 7 0 124.714 -2.438 0.015 -0.033 0.353 O14 C13 #13 N12 7 3 10 0 124.714 -2.438 0.005 -0.024 0.771 N12 C13 #13 C15 10 3 1 0 113.135 0.400 0.015 0.011 0.732 C15 C13 #13 N12 1 3 10 0 113.135 0.400 0.013 0.003 0.223 O14 C13 #13 C15 7 3 1 0 122.120 -2.290 0.005 -0.025 0.856 C15 C13 #13 O14 1 3 7 0 122.120 -2.290 0.013 -0.012 0.154 C13 C15 #15 H7 3 1 5 0 110.702 2.317 0.013 0.012 0.157 H7 C15 #15 C13 5 1 3 0 110.702 2.317 0.001 0.001 0.115 C13 C15 #15 H8 3 1 5 0 109.276 0.891 0.013 0.005 0.157 H8 C15 #15 C13 5 1 3 0 109.276 0.891 0.000 0.000 0.115 C13 C15 #15 H9 3 1 5 0 109.530 1.145 0.013 0.006 0.157 H9 C15 #15 C13 5 1 3 0 109.530 1.145 0.000 0.000 0.115 H7 C15 #15 H8 5 1 5 0 109.390 0.554 0.001 0.000 0.115 H8 C15 #15 H7 5 1 5 0 109.390 0.554 0.000 0.000 0.115 H7 C15 #15 H9 5 1 5 0 108.487 -0.349 0.001 0.000 0.115 H9 C15 #15 H7 5 1 5 0 108.487 -0.349 0.000 0.000 0.115 H8 C15 #15 H9 5 1 5 0 109.437 0.601 0.000 0.000 0.115 H9 C15 #15 H8 5 1 5 0 109.437 0.601 0.000 0.000 0.115 C8 C17 #17 H10 2 1 5 0 110.148 -0.144 0.027 -0.002 0.234 H10 C17 #17 C8 5 1 2 0 110.148 -0.144 0.002 0.000 0.088 C8 C17 #17 H11 2 1 5 0 112.820 2.528 0.027 0.041 0.234 H11 C17 #17 C8 5 1 2 0 112.820 2.528 0.000 0.000 0.088 C8 C17 #17 H12 2 1 5 0 110.165 -0.127 0.027 -0.002 0.234 H12 C17 #17 C8 5 1 2 0 110.165 -0.127 0.002 0.000 0.088 H10 C17 #17 H11 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115 H11 C17 #17 H10 5 1 5 0 107.495 -1.341 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 0 107.618 -1.218 0.000 0.000 0.115 H12 C17 #17 H11 5 1 5 0 107.618 -1.218 0.002 -0.001 0.115 C8 C18 #18 O19 2 1 6 0 110.995 2.296 0.036 0.037 0.183 O19 C18 #18 C8 6 1 2 0 110.995 2.296 0.013 0.030 0.387 C8 C18 #18 H13 2 1 5 0 108.960 -1.332 0.036 -0.028 0.234 H13 C18 #18 C8 5 1 2 0 108.960 -1.332 0.004 -0.001 0.088 C8 C18 #18 H14 2 1 5 0 108.923 -1.369 0.036 -0.029 0.234 H14 C18 #18 C8 5 1 2 0 108.923 -1.369 0.004 -0.001 0.088 O19 C18 #18 H13 6 1 5 0 109.245 0.668 0.013 0.010 0.436 H13 C18 #18 O19 5 1 6 0 109.245 0.668 0.004 0.000 0.013 O19 C18 #18 H14 6 1 5 0 109.056 0.479 0.013 0.007 0.436 H14 C18 #18 O19 5 1 6 0 109.056 0.479 0.004 0.000 0.013 H13 C18 #18 H14 5 1 5 0 109.648 0.812 0.004 0.001 0.115 H14 C18 #18 H13 5 1 5 0 109.648 0.812 0.004 0.001 0.115 C18 O19 #19 C20 1 6 3 0 113.594 5.539 0.013 -0.028 -0.153 C20 O19 #19 C18 3 6 1 0 113.594 5.539 0.006 0.022 0.252 O19 C20 #20 O21 6 3 7 0 125.365 0.940 0.006 0.007 0.494 O21 C20 #20 O19 7 3 6 0 125.365 0.940 0.000 0.000 0.578 O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732 C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338 O21 C20 #20 C22 7 3 1 0 124.664 0.254 0.000 0.000 0.856 C22 C20 #20 O21 1 3 7 0 124.664 0.254 0.006 0.001 0.154 C20 C22 #22 H15 3 1 5 0 109.828 1.443 0.006 0.003 0.157 H15 C22 #22 C20 5 1 3 0 109.828 1.443 0.000 0.000 0.115 C20 C22 #22 H16 3 1 5 0 109.356 0.971 0.006 0.002 0.157 H16 C22 #22 C20 5 1 3 0 109.356 0.971 0.001 0.000 0.115 C20 C22 #22 H17 3 1 5 0 109.784 1.399 0.006 0.003 0.157 H17 C22 #22 C20 5 1 3 0 109.784 1.399 0.000 0.000 0.115 H15 C22 #22 H16 5 1 5 0 108.561 -0.275 0.000 0.000 0.115 H16 C22 #22 H15 5 1 5 0 108.561 -0.275 0.001 0.000 0.115 H15 C22 #22 H17 5 1 5 0 110.607 1.771 0.000 0.000 0.115 H17 C22 #22 H15 5 1 5 0 110.607 1.771 0.000 0.000 0.115 H16 C22 #22 H17 5 1 5 0 108.673 -0.163 0.001 0.000 0.115 H17 C22 #22 H16 5 1 5 0 108.673 -0.163 0.000 0.000 0.115 C2 C24 #24 O25 2 3 7 1 124.292 1.669 0.021 0.019 0.214 O25 C24 #24 C2 7 3 2 1 124.292 1.669 0.000 0.001 0.794 C2 C24 #24 O26 2 3 6 1 110.094 3.584 0.021 0.081 0.429 O26 C24 #24 C2 6 3 2 1 110.094 3.584 0.000 0.000 0.473 O25 C24 #24 O26 7 3 6 0 125.589 1.164 0.000 0.000 0.578 O26 C24 #24 O25 6 3 7 0 125.589 1.164 0.000 0.000 0.494 C24 O26 #26 C27 3 6 1 0 115.652 7.597 0.000 0.000 0.252 C27 O26 #26 C24 1 6 3 0 115.652 7.597 0.014 -0.041 -0.153 O26 C27 #27 C28 6 1 37 0 110.782 2.804 0.014 0.031 0.310 C28 C27 #27 O26 37 1 6 0 110.782 2.804 0.024 0.027 0.160 O26 C27 #27 H18 6 1 5 0 107.487 -1.090 0.014 -0.017 0.436 H18 C27 #27 O26 5 1 6 0 107.487 -1.090 0.003 0.000 0.013 O26 C27 #27 H19 6 1 5 0 110.993 2.416 0.014 0.037 0.436 H19 C27 #27 O26 5 1 6 0 110.993 2.416 0.004 0.000 0.013 C28 C27 #27 H18 37 1 5 0 108.808 -0.683 0.024 -0.012 0.287 H18 C27 #27 C28 5 1 37 0 108.808 -0.683 0.003 0.000 0.074 C28 C27 #27 H19 37 1 5 0 112.248 2.757 0.024 0.047 0.287 H19 C27 #27 C28 5 1 37 0 112.248 2.757 0.004 0.002 0.074 H18 C27 #27 H19 5 1 5 0 106.284 -2.552 0.003 -0.002 0.115 H19 C27 #27 H18 5 1 5 0 106.284 -2.552 0.004 -0.003 0.115 C27 C28 #28 C29 1 37 37 0 120.547 0.128 0.024 0.004 0.485 C29 C28 #28 C27 37 37 1 0 120.547 0.128 0.029 0.003 0.311 C27 C28 #28 C33 1 37 37 0 120.242 -0.177 0.024 -0.005 0.485 C33 C28 #28 C27 37 37 1 0 120.242 -0.177 0.030 -0.004 0.311 C29 C28 #28 C33 37 37 37 0 119.211 -0.766 0.029 0.023 -0.411 C33 C28 #28 C29 37 37 37 0 119.211 -0.766 0.030 0.024 -0.411 C28 C29 #29 C30 37 37 37 0 120.544 0.567 0.029 -0.017 -0.411 C30 C29 #29 C28 37 37 37 0 120.544 0.567 0.023 -0.014 -0.411 C28 C29 #29 H22 37 37 5 0 120.335 -0.236 0.029 -0.004 0.250 H22 C29 #29 C28 5 37 37 0 120.335 -0.236 0.005 -0.001 0.279 C30 C29 #29 H22 37 37 5 0 119.116 -1.455 0.023 -0.021 0.250 H22 C29 #29 C30 5 37 37 0 119.116 -1.455 0.005 -0.005 0.279 C29 C30 #30 C31 37 37 37 0 119.557 -0.420 0.023 0.010 -0.411 C31 C30 #30 C29 37 37 37 0 119.557 -0.420 0.027 0.012 -0.411 C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250 H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279 C31 C30 #30 H23 37 37 5 0 121.318 0.747 0.027 0.013 0.250 H23 C30 #30 C31 5 37 37 0 121.318 0.747 0.004 0.002 0.279 C30 C31 #31 C32 37 37 37 0 120.548 0.571 0.027 -0.016 -0.411 C32 C31 #31 C30 37 37 37 0 120.548 0.571 0.025 -0.015 -0.411 C30 C31 #31 N34 37 37 45 0 119.701 7.364 0.027 0.149 0.300 N34 C31 #31 C30 45 37 37 0 119.701 7.364 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 0.205 0.300 C31 C32 #32 C33 37 37 37 0 119.440 -0.537 0.025 0.014 -0.411 C33 C32 #32 C31 37 37 37 0 119.440 -0.537 0.023 0.013 -0.411 C31 C32 #32 H20 37 37 5 0 121.548 0.977 0.025 0.016 0.250 H20 C32 #32 C31 5 37 37 0 121.548 0.977 0.004 0.003 0.279 C33 C32 #32 H20 37 37 5 0 119.010 -1.561 0.023 -0.022 0.250 H20 C32 #32 C33 5 37 37 0 119.010 -1.561 0.004 -0.004 0.279 C28 C33 #33 C32 37 37 37 0 120.699 0.722 0.030 -0.022 -0.411 C32 C33 #33 C28 37 37 37 0 120.699 0.722 0.023 -0.017 -0.411 C28 C33 #33 H21 37 37 5 0 120.107 -0.464 0.030 -0.009 0.250 H21 C33 #33 C28 5 37 37 0 120.107 -0.464 0.006 -0.002 0.279 C32 C33 #33 H21 37 37 5 0 119.185 -1.386 0.023 -0.020 0.250 H21 C33 #33 C32 5 37 37 0 119.185 -1.386 0.006 -0.006 0.279 C31 N34 #34 O35 37 45 32 0 117.725 -0.132 0.037 -0.004 0.300 O35 N34 #34 C31 32 45 37 0 117.725 -0.132 0.007 -0.001 0.300 C31 N34 #34 O36 37 45 32 0 117.831 -0.026 0.037 -0.001 0.300 O36 N34 #34 C31 32 45 37 0 117.831 -0.026 0.006 0.000 0.300 O35 N34 #34 O36 32 45 32 0 124.444 -3.592 0.007 -0.018 0.300 O36 N34 #34 O35 32 45 32 0 124.444 -3.592 0.006 -0.018 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2392 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 C7 #7 2 10 20 3 50.165 0.828 0.015 C2 N1 C7 C5 #5 2 10 3 20 -60.837 1.217 0.015 C5 N1 C7 C2 #2 20 10 3 2 46.255 0.704 0.015 N1 C2 C3 C24 #24 10 2 2 3 -1.714 0.001 0.020 N1 C2 C24 C3 #3 10 2 3 2 1.892 0.002 0.020 C3 C2 C24 N1 #1 2 2 3 10 -2.021 0.002 0.020 C2 C3 C4 S9 #9 2 2 1 17 -2.705 0.003 0.020 C2 C3 S9 C4 #4 2 2 17 1 3.098 0.004 0.020 C4 C3 S9 C2 #2 1 2 17 2 -3.021 0.004 0.020 C5 C6 C7 C8 #8 20 30 3 2 -0.314 0.000 0.010 C5 C6 C8 C7 #7 20 30 2 3 0.458 0.000 0.010 C7 C6 C8 C5 #5 3 30 2 20 -0.444 0.000 0.010 N1 C7 C6 O23 #23 10 3 30 7 4.902 0.061 0.116 N1 C7 O23 C6 #6 10 3 7 30 -6.772 0.117 0.116 C6 C7 O23 N1 #1 30 3 7 10 6.904 0.121 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 -65.872 0.000 0.000 C3 S9 O16 C10 #10 2 17 7 2 68.403 0.000 0.000 C10 S9 O16 C3 #3 2 17 7 2 -69.264 0.000 0.000 S9 C10 C11 H4 #40 17 2 2 5 0.583 0.000 0.020 S9 C10 H4 C11 #11 17 2 5 2 -0.580 0.000 0.020 C11 C10 H4 S9 #9 2 2 5 17 0.592 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 0.077 0.000 0.015 C11 N12 H6 C13 #13 2 10 28 3 -0.074 0.000 0.015 C13 N12 H6 C11 #11 3 10 28 2 0.073 0.000 0.015 N12 C13 O14 C15 #15 10 3 7 1 1.853 0.010 0.129 N12 C13 C15 O14 #14 10 3 1 7 -1.656 0.008 0.129 O14 C13 C15 N12 #12 7 3 1 10 1.798 0.009 0.129 O19 C20 O21 C22 #22 6 3 7 1 -0.103 0.000 0.141 O19 C20 C22 O21 #21 6 3 1 7 0.090 0.000 0.141 O21 C20 C22 O19 #19 7 3 1 6 -0.103 0.000 0.141 C2 C24 O25 O26 #26 2 3 7 6 1.630 0.007 0.127 C2 C24 O26 O25 #25 2 3 6 7 -1.434 0.006 0.127 O25 C24 O26 C2 #2 7 3 6 2 1.656 0.008 0.127 C27 C28 C29 C33 #33 1 37 37 37 -0.215 0.000 0.040 C27 C28 C33 C29 #29 1 37 37 37 0.214 0.000 0.040 C29 C28 C33 C27 #27 37 37 37 1 -0.212 0.000 0.040 C28 C29 C30 H22 #58 37 37 37 5 0.681 0.000 0.015 C28 C29 H22 C30 #30 37 37 5 37 -0.680 0.000 0.015 C30 C29 H22 C28 #28 37 37 5 37 0.672 0.000 0.015 C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015 C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015 C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015 C30 C31 C32 N34 #34 37 37 37 45 0.115 0.000 0.035 C30 C31 N34 C32 #32 37 37 45 37 -0.114 0.000 0.035 C32 C31 N34 C30 #30 37 37 45 37 0.114 0.000 0.035 C31 C32 C33 H20 #56 37 37 37 5 0.420 0.000 0.015 C31 C32 H20 C33 #33 37 37 5 37 -0.429 0.000 0.015 C33 C32 H20 C31 #31 37 37 5 37 0.418 0.000 0.015 C28 C33 C32 H21 #57 37 37 37 5 -0.976 0.000 0.015 C28 C33 H21 C32 #32 37 37 5 37 0.970 0.000 0.015 C32 C33 H21 C28 #28 37 37 5 37 -0.961 0.000 0.015 C31 N34 O35 O36 #36 37 45 32 32 0.187 0.000 0.150 C31 N34 O36 O35 #35 37 45 32 32 -0.188 0.000 0.150 O35 N34 O36 C31 #31 32 45 32 37 0.201 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 3.1133 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 2.032 0.015 0.000 12.000 0.000 N1 C2 #2 C3 #3 S9 10 2 2 17 0 178.710 0.006 0.000 12.000 0.000 N1 C2 #2 C24 #24 O25 10 2 3 7 1 -176.695 0.008 0.000 2.500 0.000 N1 C2 #2 C24 #24 O26 10 2 3 6 1 5.041 0.019 0.000 2.500 0.000 N1 C5 #5 C4 #4 C3 10 20 1 2 5 10.099 0.326 0.000 0.000 0.350 N1 C5 #5 C4 #4 H1 10 20 1 5 0 -109.207 0.323 0.000 0.000 0.350 N1 C5 #5 C4 #4 H2 10 20 1 5 0 128.413 0.333 0.000 0.000 0.350 N1 C5 #5 C6 #6 C7 10 20 30 3 4 1.312 0.000 0.000 0.000 0.000 N1 C5 #5 C6 #6 C8 10 20 30 2 0 -179.146 0.000 0.000 0.000 0.000 N1 C7 #7 C6 #6 C5 10 3 30 20 4 -1.412 0.001 0.000 1.800 0.000 N1 C7 #7 C6 #6 C8 10 3 30 2 1 179.032 0.001 0.000 1.800 0.000 C2 N1 #1 C5 #5 C4 2 10 20 1 5 -9.805 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 C6 2 10 20 30 0 -131.012 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 H3 2 10 20 5 0 112.902 0.000 0.000 0.000 0.000 C2 N1 #1 C7 #7 C6 2 10 3 30 2 120.260 4.476 0.000 6.000 0.000 C2 N1 #1 C7 #7 O23 2 10 3 7 0 -52.966 3.823 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 2 2 1 20 5 -7.808 -0.623 0.000 0.000 -0.650 C2 C3 #3 C4 #4 H1 2 2 1 5 0 112.339 -0.709 0.501 -0.410 -0.535 C2 C3 #3 C4 #4 H2 2 2 1 5 0 -125.840 -0.688 0.501 -0.410 -0.535 C2 C3 #3 S9 #9 C10 2 2 17 2 0 73.462 1.308 0.000 1.423 0.000 C2 C3 #3 S9 #9 O16 2 2 17 7 0 -177.160 0.003 0.000 1.423 0.000 C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.644 0.019 0.000 5.500 0.000 C3 C2 #2 N1 #1 C5 2 2 10 20 0 5.148 0.048 0.000 6.000 0.000 C3 C2 #2 N1 #1 C7 2 2 10 3 0 -106.183 5.534 0.000 6.000 0.000 C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.923 0.362 0.362 1.978 0.000 C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.342 0.003 -0.143 1.466 0.000 C3 C4 #4 C5 #5 C6 2 1 20 30 0 103.609 0.289 0.000 0.000 0.350 C3 C4 #4 C5 #5 H3 2 1 20 5 0 -111.392 0.333 0.000 0.000 0.350 C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.685 1.282 0.000 1.423 0.000 C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.647 1.292 0.000 1.423 0.000 C4 C3 #3 C2 #2 C24 1 2 2 3 0 -175.809 0.064 0.000 12.000 0.000 C4 C3 #3 S9 #9 C10 1 2 17 2 0 -110.248 1.253 0.000 1.423 0.000 C4 C3 #3 S9 #9 O16 1 2 17 7 0 -0.870 0.000 0.000 1.423 0.000 C4 C5 #5 N1 #1 C7 1 20 10 3 0 119.785 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C7 1 20 30 3 2 -102.936 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C8 1 20 30 2 0 76.607 0.000 0.000 0.000 0.000 C5 N1 #1 C2 #2 C24 20 10 2 3 2 -176.872 0.018 0.000 6.000 0.000 C5 N1 #1 C7 #7 C6 20 10 3 30 4 1.464 0.004 0.000 6.000 0.000 C5 N1 #1 C7 #7 O23 20 10 3 7 0 -171.762 0.123 0.000 6.000 0.000 C5 C4 #4 C3 #3 S9 20 1 2 17 0 175.431 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 O23 20 30 3 7 1 171.682 0.038 0.000 1.800 0.000 C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.997 0.000 0.000 12.000 0.000 C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.043 0.000 0.000 12.000 0.000 C6 C5 #5 N1 #1 C7 30 20 10 3 4 -1.422 0.000 0.000 0.000 0.000 C6 C5 #5 C4 #4 H1 30 20 1 5 0 -15.696 0.294 0.000 0.000 0.350 C6 C5 #5 C4 #4 H2 30 20 1 5 0 -138.076 0.277 0.000 0.000 0.350 C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.019 -0.650 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H11 30 2 1 5 0 -0.900 -0.650 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.386 -0.650 0.000 0.000 -0.650 C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.085 -0.648 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H13 30 2 1 5 0 118.254 -0.649 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.168 -0.648 0.000 0.000 -0.650 C7 N1 #1 C2 #2 C24 3 10 2 3 2 71.796 5.414 0.000 6.000 0.000 C7 N1 #1 C5 #5 H3 3 10 20 5 0 -117.508 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H3 3 30 20 5 2 112.930 0.000 0.000 0.000 0.000 C7 C6 #6 C8 #8 C17 3 30 2 1 0 -0.643 0.002 0.000 12.000 0.000 C7 C6 #6 C8 #8 C18 3 30 2 1 0 179.397 0.001 0.000 12.000 0.000 C8 C6 #6 C5 #5 H3 2 30 20 5 0 -67.528 0.000 0.000 0.000 0.000 C8 C6 #6 C7 #7 O23 2 30 3 7 1 -7.874 0.034 0.000 1.800 0.000 C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.500 0.000 0.000 0.000 0.200 S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.869 0.003 0.000 12.000 0.000 S9 C3 #3 C4 #4 H1 17 2 1 5 0 -64.422 0.000 0.000 0.000 0.000 S9 C3 #3 C4 #4 H2 17 2 1 5 0 57.399 0.000 0.000 0.000 0.000 S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.252 0.002 0.000 12.000 0.000 S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.600 0.001 0.000 12.000 0.000 C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.573 0.021 0.000 6.000 0.000 C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.340 0.020 0.000 6.000 0.000 C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.719 0.509 0.000 1.423 0.000 C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.712 0.025 0.000 6.000 0.000 C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.303 0.005 0.000 6.000 0.000 N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.068 0.000 0.000 12.000 0.000 N12 C13 #13 C15 #15 H7 10 3 1 5 0 -39.407 -0.072 -0.687 1.244 0.136 N12 C13 #13 C15 #15 H8 10 3 1 5 0 81.134 0.856 -0.687 1.244 0.136 N12 C13 #13 C15 #15 H9 10 3 1 5 0 -158.992 0.174 -0.687 1.244 0.136 C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.287 0.020 0.000 6.000 0.000 O14 C13 #13 N12 #12 H6 7 3 10 28 0 176.200 0.019 1.168 4.857 -0.341 O14 C13 #13 C15 #15 H7 7 3 1 5 0 142.548 -0.240 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H8 7 3 1 5 0 -96.911 -0.888 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H9 7 3 1 5 0 22.964 0.628 0.659 -1.407 0.308 C15 C13 #13 N12 #12 H6 1 3 10 28 0 -1.785 1.070 -0.259 5.934 1.326 O16 S9 #9 C10 #10 H4 7 17 2 5 0 143.948 0.493 0.000 1.423 0.000 C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.951 0.001 -0.467 0.000 0.490 C17 C8 #8 C18 #18 H13 1 2 1 5 0 -61.709 -0.142 0.000 -0.184 0.220 C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.869 -0.131 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.945 -0.135 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H11 1 2 1 5 0 179.064 0.000 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.650 -0.140 0.000 -0.184 0.220 C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.885 -0.251 0.682 7.184 -0.935 C18 O19 #19 C20 #20 C22 1 6 3 1 0 179.005 0.002 -1.244 5.482 0.365 O19 C20 #20 C22 #22 H15 6 3 1 5 0 59.692 -0.465 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H16 6 3 1 5 0 178.725 0.000 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H17 6 3 1 5 0 -62.131 -0.487 0.000 -0.624 0.330 C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.330 0.428 0.572 0.000 -0.304 C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.497 0.431 0.572 0.000 -0.304 O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.417 -0.576 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H16 7 3 1 5 0 -1.384 0.966 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H17 7 3 1 5 0 117.760 -0.619 0.659 -1.407 0.308 C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.635 0.067 0.000 0.000 0.200 C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.607 -0.071 0.572 0.000 -0.304 C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.772 0.435 0.572 0.000 -0.304 O25 C24 #24 O26 #26 C27 7 3 6 1 0 5.119 -0.180 0.682 7.184 -0.935 O26 C27 #27 C28 #28 C29 6 1 37 37 0 -122.122 0.150 0.000 0.000 0.150 O26 C27 #27 C28 #28 C33 6 1 37 37 0 57.629 0.001 0.000 0.000 0.150 C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.837 0.000 0.000 7.000 0.000 C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.626 0.001 0.000 7.000 0.000 C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.751 0.000 0.000 7.000 0.000 C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.879 0.002 0.000 7.000 0.000 C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.060 0.000 0.000 7.000 0.000 C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.732 0.000 0.000 7.000 0.000 C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.111 0.000 0.000 7.000 0.000 C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.408 0.001 0.000 7.000 0.000 C29 C28 #28 C27 #27 H18 37 37 1 5 0 119.921 0.075 0.000 -0.420 0.391 C29 C28 #28 C27 #27 H19 37 37 1 5 0 2.576 0.388 0.000 -0.420 0.391 C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.876 0.003 0.000 7.000 0.000 C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.049 0.000 0.000 7.000 0.000 C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.917 0.000 0.000 7.000 0.000 C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.083 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.373 0.001 0.000 7.000 0.000 C30 C31 #31 N34 #34 O35 37 37 45 32 0 0.919 0.000 0.000 1.800 0.000 C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.869 0.001 0.000 1.800 0.000 C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.160 0.002 0.000 7.000 0.000 C31 C32 #32 C33 #33 H21 37 37 37 5 0 -178.993 0.002 0.000 7.000 0.000 C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.615 0.000 0.000 7.000 0.000 C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.950 0.001 0.000 1.800 0.000 C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.262 0.001 0.000 1.800 0.000 C33 C28 #28 C27 #27 H18 37 37 1 5 0 -60.327 -0.317 0.000 -0.420 0.391 C33 C28 #28 C27 #27 H19 37 37 1 5 0 -177.673 0.001 0.000 -0.420 0.391 C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.128 0.002 0.000 7.000 0.000 C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.999 0.000 0.000 7.000 0.000 N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.252 0.000 0.000 7.000 0.000 N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.494 0.001 0.000 7.000 0.000 H1 C4 #4 C5 #5 H3 5 1 20 5 0 129.302 0.324 0.000 0.000 0.344 H2 C4 #4 C5 #5 H3 5 1 20 5 0 6.922 0.333 0.000 0.000 0.344 H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.919 0.000 0.000 12.000 0.000 H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.801 0.019 0.000 6.000 0.000 H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.526 0.001 0.000 7.000 0.000 H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.512 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 24.1852 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.844 47.266 116.240 -68.974 -41.178 3.756 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C2 #2 3.139 1.084 1.968 -0.885 -2.313 4.193 0.068 C6 #6 C3 #3 3.423 0.278 0.784 -0.506 1.415 4.193 0.068 C7 #7 C3 #3 3.237 0.486 1.101 -0.615 -4.366 4.095 0.067 C7 #7 C4 #4 3.146 0.456 1.060 -0.605 7.550 3.961 0.068 C8 #8 N1 #1 3.371 0.190 0.641 -0.451 7.039 4.055 0.068 C8 #8 C2 #2 4.441 -0.061 0.032 -0.093 -2.239 4.193 0.068 C8 #8 C3 #3 4.576 -0.055 0.022 -0.076 1.448 4.193 0.068 C8 #8 C4 #4 3.584 0.019 0.326 -0.307 -2.324 4.075 0.067 S9 #9 N1 #1 3.945 -0.127 0.213 -0.339 -9.531 4.092 0.133 S9 #9 C5 #5 4.082 -0.131 0.143 -0.275 8.489 4.111 0.131 S9 #9 C6 #6 5.106 -0.066 0.011 -0.077 -5.998 4.225 0.135 S9 #9 C7 #7 4.887 -0.073 0.015 -0.087 18.294 4.130 0.132 C10 #10 N1 #1 4.525 -0.050 0.016 -0.066 2.688 4.055 0.068 C10 #10 C2 #2 3.365 0.381 0.946 -0.565 -0.846 4.193 0.068 C10 #10 C4 #4 3.826 -0.053 0.147 -0.201 -0.835 4.075 0.067 C11 #11 C2 #2 4.012 -0.062 0.118 -0.181 -0.414 4.193 0.068 C11 #11 C3 #3 3.269 0.611 1.291 -0.681 0.253 4.193 0.068 C11 #11 C4 #4 3.940 -0.064 0.102 -0.166 -0.472 4.075 0.067 N12 #12 C3 #3 4.491 -0.051 0.018 -0.069 3.240 4.055 0.068 N12 #12 S9 #9 4.021 -0.132 0.167 -0.299 -12.794 4.092 0.133 C13 #13 C10 #10 3.654 -0.005 0.277 -0.282 -3.597 4.095 0.067 O14 #14 C10 #10 4.170 -0.054 0.027 -0.081 4.216 3.916 0.061 O14 #14 C11 #11 2.835 1.472 2.455 -0.983 2.018 3.916 0.061 C15 #15 C11 #11 3.722 -0.033 0.207 -0.240 -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 2.980 0.437 1.025 -0.588 -5.680 3.747 0.067 O16 #16 C11 #11 2.992 0.735 1.431 -0.695 1.678 3.916 0.061 C17 #17 N1 #1 4.342 -0.053 0.018 -0.071 -4.117 3.914 0.070 C17 #17 C5 #5 4.000 -0.067 0.055 -0.122 3.085 3.938 0.068 C17 #17 C7 #7 3.205 0.329 0.865 -0.536 7.412 3.961 0.068 C18 #18 N1 #1 4.442 -0.047 0.013 -0.061 -12.180 3.914 0.070 C18 #18 C4 #4 3.937 -0.068 0.068 -0.136 4.814 3.938 0.068 C18 #18 C5 #5 3.319 0.135 0.547 -0.412 11.223 3.938 0.068 C18 #18 C7 #7 3.973 -0.068 0.065 -0.133 18.149 3.961 0.068 O19 #19 N1 #1 4.259 -0.048 0.013 -0.061 13.056 3.742 0.071 O19 #19 C4 #4 3.187 0.125 0.531 -0.406 -6.097 3.771 0.068 O19 #19 C5 #5 2.864 0.894 1.702 -0.808 -17.790 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 4.242 -0.049 0.016 -0.065 -23.322 3.799 0.067 O19 #19 C17 #17 3.779 -0.068 0.066 -0.134 -3.866 3.771 0.068 C20 #20 C4 #4 4.191 -0.061 0.033 -0.094 7.131 3.961 0.068 C20 #20 C5 #5 4.108 -0.064 0.042 -0.107 19.105 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 2.012 3.228 -1.216 -21.904 3.747 0.067 C22 #22 C4 #4 4.146 -0.062 0.035 -0.097 0.667 3.938 0.068 C22 #22 C5 #5 4.379 -0.051 0.017 -0.067 1.660 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 3.116 0.397 0.934 -0.537 -5.534 3.916 0.061 O23 #23 C3 #3 4.091 -0.057 0.035 -0.091 3.757 3.916 0.061 O23 #23 C4 #4 4.230 -0.046 0.014 -0.060 -6.111 3.747 0.067 O23 #23 C5 #5 3.291 0.022 0.332 -0.310 -15.425 3.747 0.067 O23 #23 C8 #8 3.277 0.145 0.533 -0.388 10.471 3.916 0.061 O23 #23 C17 #17 3.343 -0.005 0.275 -0.280 -7.710 3.747 0.067 C24 #24 C4 #4 3.804 -0.063 0.113 -0.176 6.301 3.961 0.068 C24 #24 C5 #5 3.758 -0.059 0.132 -0.191 16.753 3.961 0.068 C24 #24 C6 #6 4.349 -0.059 0.031 -0.090 -12.783 4.095 0.067 C24 #24 C7 #7 3.253 0.277 0.783 -0.506 37.299 3.984 0.068 C24 #24 S9 #9 3.282 0.881 2.055 -1.174 20.463 4.130 0.132 C24 #24 C10 #10 3.576 0.033 0.357 -0.323 -6.073 4.095 0.067 C24 #24 C11 #11 4.501 -0.052 0.020 -0.072 -2.111 4.095 0.067 C24 #24 O23 #23 3.467 -0.038 0.192 -0.229 -37.977 3.776 0.066 O25 #25 N1 #1 3.631 -0.069 0.094 -0.163 15.195 3.717 0.070 O25 #25 C3 #3 2.994 0.729 1.421 -0.692 3.833 3.916 0.061 O25 #25 S9 #9 3.028 1.416 2.760 -1.345 -23.864 3.959 0.118 O25 #25 C10 #10 3.198 0.247 0.700 -0.453 5.477 3.916 0.061 O25 #25 C11 #11 4.355 -0.045 0.015 -0.061 1.762 3.916 0.061 O26 #26 N1 #1 2.687 1.891 3.101 -1.210 15.416 3.742 0.071 O26 #26 C3 #3 3.625 -0.039 0.176 -0.214 2.395 3.936 0.063 O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.375 3.771 0.068 O26 #26 C6 #6 4.457 -0.043 0.012 -0.055 7.604 3.936 0.063 O26 #26 C7 #7 3.120 0.244 0.727 -0.483 -31.576 3.799 0.067 O26 #26 S9 #9 4.612 -0.075 0.018 -0.092 -11.885 3.978 0.122 O26 #26 O23 #23 3.032 0.080 0.486 -0.406 26.404 3.526 0.076 C27 #27 N1 #1 4.114 -0.064 0.037 -0.101 -13.307 3.914 0.070 C27 #27 C2 #2 3.662 -0.015 0.252 -0.267 3.507 4.075 0.067 C27 #27 C7 #7 4.401 -0.051 0.017 -0.068 22.146 3.961 0.068 C27 #27 O23 #23 4.036 -0.056 0.025 -0.082 -19.619 3.747 0.067 C27 #27 O25 #25 2.704 1.666 2.762 -1.095 -21.827 3.747 0.067 C28 #28 C2 #2 4.344 -0.065 0.043 -0.108 -1.338 4.193 0.068 C28 #28 C7 #7 4.729 -0.042 0.010 -0.052 -6.990 4.095 0.067 C28 #28 O23 #23 4.050 -0.058 0.039 -0.098 6.625 3.916 0.061 C28 #28 C24 #24 3.103 0.910 1.718 -0.808 -7.999 4.095 0.067 C28 #28 O25 #25 3.265 0.158 0.555 -0.397 8.193 3.916 0.061 C29 #29 C24 #24 3.820 -0.050 0.161 -0.211 -9.083 4.095 0.067 C29 #29 O25 #25 3.522 -0.015 0.228 -0.243 7.948 3.916 0.061 C29 #29 O26 #26 3.525 -0.010 0.247 -0.257 4.493 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 3.873 5.698 -1.825 -1.667 4.193 0.068 C32 #32 O23 #23 4.213 -0.052 0.024 -0.075 6.660 3.916 0.061 C32 #32 O26 #26 4.302 -0.050 0.020 -0.070 4.921 3.936 0.063 C32 #32 C27 #27 3.815 -0.052 0.153 -0.205 -4.093 4.075 0.067 C32 #32 C29 #29 2.801 3.870 5.695 -1.824 1.965 4.193 0.068 C33 #33 C2 #2 4.722 -0.048 0.014 -0.062 -1.288 4.193 0.068 C33 #33 C7 #7 4.378 -0.058 0.028 -0.086 -7.886 4.095 0.067 C33 #33 O23 #23 3.417 0.032 0.327 -0.295 8.188 3.916 0.061 C33 #33 C24 #24 3.813 -0.049 0.164 -0.213 -9.098 4.095 0.067 C33 #33 O25 #25 4.258 -0.050 0.020 -0.070 6.590 3.916 0.061 C33 #33 O26 #26 2.992 0.815 1.557 -0.741 5.281 3.936 0.063 C33 #33 C30 #30 2.798 3.918 5.757 -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 -8.893 4.115 0.069 N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069 O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064 O35 #35 C30 #30 2.741 2.531 3.902 -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 2.509 3.873 -1.364 6.954 3.955 0.064 O36 #36 C33 #33 4.139 -0.060 0.036 -0.096 6.183 3.955 0.064 H1 #37 N1 #1 3.059 0.033 0.194 -0.160 0.000 3.563 0.030 H1 #37 C2 #2 3.045 0.137 0.341 -0.204 0.000 3.793 0.025 H1 #37 C6 #6 2.769 0.537 0.913 -0.376 0.000 3.793 0.025 H1 #37 C7 #7 3.450 -0.024 0.053 -0.077 0.000 3.633 0.027 H1 #37 C8 #8 3.374 0.000 0.105 -0.105 0.000 3.793 0.025 H1 #37 S9 #9 3.189 0.136 0.453 -0.317 0.000 3.841 0.047 H1 #37 O16 #16 3.000 -0.019 0.110 -0.129 0.000 3.280 0.036 H1 #37 C18 #18 3.595 -0.028 0.029 -0.057 0.000 3.599 0.028 H1 #37 O19 #19 2.990 -0.009 0.132 -0.141 0.000 3.325 0.035 H1 #37 C20 #20 3.926 -0.023 0.010 -0.033 0.000 3.633 0.027 H2 #38 N1 #1 3.178 -0.002 0.123 -0.125 0.000 3.563 0.030 H2 #38 C2 #2 3.129 0.081 0.253 -0.172 0.000 3.793 0.025 H2 #38 C6 #6 3.468 -0.013 0.075 -0.088 0.000 3.793 0.025 H2 #38 S9 #9 3.136 0.194 0.548 -0.354 0.000 3.841 0.047 H2 #38 C10 #10 3.732 -0.024 0.030 -0.055 0.000 3.793 0.025 H2 #38 C11 #11 3.482 -0.014 0.072 -0.086 0.000 3.793 0.025 H2 #38 O16 #16 2.889 0.009 0.174 -0.165 0.000 3.280 0.036 H2 #38 O19 #19 3.238 -0.035 0.049 -0.084 0.000 3.325 0.035 H2 #38 C22 #22 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H3 #39 C2 #2 3.041 0.140 0.347 -0.206 0.000 3.793 0.025 H3 #39 C3 #3 3.080 0.111 0.301 -0.190 0.000 3.793 0.025 H3 #39 C7 #7 2.845 0.231 0.499 -0.268 0.000 3.633 0.027 H3 #39 C8 #8 3.161 0.065 0.225 -0.161 0.000 3.793 0.025 H3 #39 C18 #18 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028 H3 #39 O19 #19 2.875 0.030 0.211 -0.182 0.000 3.325 0.035 H3 #39 H1 #37 3.001 -0.021 0.019 -0.040 0.000 2.970 0.022 H3 #39 H2 #38 2.353 0.151 0.346 -0.195 0.000 2.970 0.022 H4 #40 C2 #2 3.756 -0.025 0.028 -0.052 1.615 3.793 0.025 H4 #40 C3 #3 3.433 -0.009 0.085 -0.094 -0.882 3.793 0.025 H4 #40 N12 #12 2.649 0.519 0.925 -0.405 -7.461 3.563 0.030 H4 #40 O16 #16 3.557 -0.030 0.013 -0.042 -5.178 3.280 0.036 H4 #40 C24 #24 3.523 -0.027 0.041 -0.067 9.837 3.633 0.027 H4 #40 O25 #25 2.876 0.014 0.184 -0.170 -9.703 3.280 0.036 H5 #41 C3 #3 3.195 0.050 0.199 -0.150 -1.262 3.793 0.025 H5 #41 C4 #4 3.444 -0.026 0.049 -0.075 1.970 3.599 0.028 H5 #41 S9 #9 2.868 0.781 1.407 -0.627 4.967 3.841 0.047 H5 #41 C13 #13 2.609 0.730 1.197 -0.467 7.995 3.633 0.027 H5 #41 O14 #14 2.513 0.423 0.829 -0.407 -11.080 3.280 0.036 H5 #41 O16 #16 2.672 0.154 0.428 -0.274 -9.149 3.280 0.036 H5 #41 H2 #38 2.753 -0.015 0.056 -0.071 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 2.593 0.394 0.759 -0.365 -3.277 3.403 0.031 H6 #42 C15 #15 2.506 0.394 0.770 -0.376 2.199 3.276 0.033 H6 #42 H4 #40 2.426 0.014 0.119 -0.105 7.443 2.792 0.021 H7 #43 C11 #11 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #43 N12 #12 2.567 0.761 1.256 -0.495 0.000 3.563 0.030 H7 #43 O14 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036 H7 #43 H6 #42 2.311 0.065 0.209 -0.144 0.000 2.792 0.021 H8 #44 N12 #12 2.844 0.183 0.440 -0.257 0.000 3.563 0.030 H8 #44 O14 #14 2.958 -0.010 0.132 -0.142 0.000 3.280 0.036 H8 #44 H6 #42 2.790 -0.021 0.021 -0.042 0.000 2.792 0.021 H9 #45 N12 #12 3.311 -0.021 0.075 -0.096 0.000 3.563 0.030 H9 #45 O14 #14 2.557 0.327 0.691 -0.364 0.000 3.280 0.036 H10 #46 C6 #6 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H10 #46 C18 #18 2.767 0.311 0.619 -0.308 0.000 3.599 0.028 H11 #47 C6 #6 2.661 0.849 1.334 -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 2.580 0.285 0.628 -0.343 0.000 3.280 0.036 H12 #48 C6 #6 3.211 0.043 0.189 -0.145 0.000 3.793 0.025 H12 #48 C18 #18 2.781 0.290 0.589 -0.299 0.000 3.599 0.028 H13 #49 C6 #6 3.218 0.041 0.184 -0.143 0.000 3.793 0.025 H13 #49 C17 #17 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H13 #49 C20 #20 2.610 0.725 1.190 -0.465 0.000 3.633 0.027 H13 #49 O21 #21 2.622 0.218 0.528 -0.310 0.000 3.280 0.036 H13 #49 H10 #46 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H14 #50 C6 #6 3.239 0.033 0.171 -0.137 0.000 3.793 0.025 H14 #50 C17 #17 2.743 0.352 0.679 -0.327 0.000 3.599 0.028 H14 #50 C20 #20 2.601 0.755 1.230 -0.475 0.000 3.633 0.027 H14 #50 O21 #21 2.619 0.223 0.535 -0.312 0.000 3.280 0.036 H14 #50 H10 #46 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H14 #50 H12 #48 2.549 0.025 0.141 -0.117 0.000 2.970 0.022 H15 #51 O19 #19 2.610 0.286 0.626 -0.339 0.000 3.325 0.035 H15 #51 O21 #21 3.112 -0.032 0.070 -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 0.694 -0.365 0.000 3.280 0.036 H17 #53 C4 #4 3.604 -0.028 0.028 -0.056 0.000 3.599 0.028 H17 #53 O19 #19 2.628 0.256 0.581 -0.325 0.000 3.325 0.035 H17 #53 O21 #21 3.098 -0.031 0.074 -0.105 0.000 3.280 0.036 H17 #53 H2 #38 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H18 #54 C24 #24 3.234 -0.001 0.117 -0.117 0.000 3.633 0.027 H18 #54 C29 #29 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H18 #54 C33 #33 2.812 0.444 0.785 -0.341 0.000 3.793 0.025 H19 #55 C2 #2 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025 H19 #55 C24 #24 2.548 0.952 1.495 -0.543 0.000 3.633 0.027 H19 #55 O25 #25 2.454 0.581 1.054 -0.473 0.000 3.280 0.036 H19 #55 C29 #29 2.645 0.904 1.407 -0.503 0.000 3.793 0.025 H19 #55 C30 #30 4.040 -0.022 0.011 -0.032 0.000 3.793 0.025 H19 #55 C33 #33 3.448 -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 0.087 -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 1.252 -0.519 -10.301 3.368 0.034 H21 #57 C7 #7 3.736 -0.027 0.019 -0.046 9.224 3.633 0.027 H21 #57 O23 #23 2.716 0.110 0.357 -0.247 -10.265 3.280 0.036 H21 #57 C24 #24 3.862 -0.024 0.012 -0.037 8.985 3.633 0.027 H21 #57 O26 #26 2.847 0.043 0.237 -0.194 -7.393 3.325 0.035 H21 #57 C27 #27 2.735 0.366 0.699 -0.332 5.681 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 2.770 -0.016 0.052 -0.068 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 3.879 -0.024 0.012 -0.036 8.945 3.633 0.027 H22 #58 O25 #25 3.292 -0.036 0.034 -0.071 -8.494 3.280 0.036 H22 #58 C27 #27 2.744 0.351 0.676 -0.326 5.663 3.599 0.028 H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025 H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H22 #58 H19 #55 2.400 0.108 0.280 -0.172 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 2.235 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BEWKUJ04: 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 9909908381 MOL halgren O E = -3.7216 G = 4.26E-07 MMFF94S 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) -3.72160 Bond Stretching 3.56741 Angle Bending 12.82596 Out-of-Plane Bending 0.48922 Stretch-Bend -1.12999 Bond Torsion Rotatable Bonds 3.43037 Ring Bonds 0.11502 Total Torsion 3.54539 Nonbonded vdW Repulsion 69.37326 vdW Attraction -32.52564 Net vdW 36.84762 Electrostatic -59.86721 RMS gradient = 3.85E-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 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 0.268 10.748 S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.271 5.510 S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.150 3.281 N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.155 7.137 N2 #5 C4 #10 40 37 0 1.385 1.398 -0.013 0.082 6.168 N2 #5 H5 #22 40 28 0 1.011 1.018 -0.007 0.026 6.576 N2 #5 H6 #23 40 28 0 1.010 1.018 -0.008 0.029 6.576 N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.426 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 0.152 5.573 C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.203 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 0.235 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 0.238 5.573 C5 #11 C6 #12 37 37 0 1.398 1.374 0.024 0.212 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 1.085 1.084 0.001 0.001 5.306 C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.424 5.573 C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.170 5.573 C8 #14 H7 #24 37 5 0 1.090 1.084 0.006 0.012 5.306 C9 #15 C10 #16 37 37 0 1.388 1.374 0.014 0.081 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 1.082 1.084 -0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 3.5674 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 114.543 121.426 -6.883 1.443 1.326 O1 S1 #1 C1 32 18 37 0 103.881 105.280 -1.399 0.065 1.497 O2 S1 #1 N1 32 18 62 0 112.328 121.426 -9.098 2.559 1.326 O2 S1 #1 C1 32 18 37 0 104.241 105.280 -1.039 0.036 1.497 N1 S1 #1 C1 62 18 37 0 107.071 110.665 -3.594 0.342 1.178 S1 N1 #4 C7 18 62 37 0 117.013 114.618 2.395 0.152 1.229 C4 N2 #5 H5 37 40 28 0 119.693 110.288 9.405 1.199 0.662 C4 N2 #5 H6 37 40 28 0 119.883 110.288 9.595 1.247 0.662 H5 N2 #5 H6 28 40 28 0 118.125 109.160 8.965 0.925 0.560 C7 N3 #6 C11 37 58 37 0 124.607 122.710 1.897 0.078 0.996 C7 N3 #6 H11 37 58 36 0 115.664 118.713 -3.049 0.135 0.650 C11 N3 #6 H11 37 58 36 0 119.726 118.713 1.013 0.015 0.650 S1 C1 #7 C2 18 37 37 0 119.282 113.991 5.291 0.608 1.029 S1 C1 #7 C6 18 37 37 0 119.907 113.991 5.916 0.757 1.029 C2 C1 #7 C6 37 37 37 0 120.808 119.977 0.831 0.010 0.669 C1 C2 #8 C3 37 37 37 0 119.337 119.977 -0.640 0.006 0.669 C1 C2 #8 H1 37 37 5 0 120.477 120.571 -0.094 0.000 0.563 C3 C2 #8 H1 37 37 5 0 120.186 120.571 -0.385 0.002 0.563 C2 C3 #9 C4 37 37 37 0 120.786 119.977 0.809 0.010 0.669 C2 C3 #9 H2 37 37 5 0 118.905 120.571 -1.666 0.035 0.563 C4 C3 #9 H2 37 37 5 0 120.307 120.571 -0.264 0.001 0.563 N2 C4 #10 C3 40 37 37 0 120.461 121.633 -1.172 0.032 1.045 N2 C4 #10 C5 40 37 37 0 120.473 121.633 -1.160 0.031 1.045 C3 C4 #10 C5 37 37 37 0 118.942 119.977 -1.035 0.016 0.669 C4 C5 #11 C6 37 37 37 0 120.831 119.977 0.854 0.011 0.669 C4 C5 #11 H3 37 37 5 0 120.184 120.571 -0.387 0.002 0.563 C6 C5 #11 H3 37 37 5 0 118.983 120.571 -1.588 0.031 0.563 C1 C6 #12 C5 37 37 37 0 119.270 119.977 -0.707 0.007 0.669 C1 C6 #12 H4 37 37 5 0 120.755 120.571 0.184 0.000 0.563 C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563 N1 C7 #13 N3 62 37 58 0 123.284 125.987 -2.703 0.166 1.016 N1 C7 #13 C8 62 37 37 0 120.374 124.384 -4.010 0.341 0.941 N3 C7 #13 C8 58 37 37 0 116.334 120.052 -3.718 0.315 1.014 C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669 C7 C8 #14 H7 37 37 5 0 119.817 120.571 -0.754 0.007 0.563 C9 C8 #14 H7 37 37 5 0 119.479 120.571 -1.091 0.015 0.563 C8 C9 #15 C10 37 37 37 0 119.635 119.977 -0.342 0.002 0.669 C8 C9 #15 H10 37 37 5 0 119.874 120.571 -0.697 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 0 118.659 119.977 -1.318 0.026 0.669 C9 C10 #16 H9 37 37 5 0 120.684 120.571 0.113 0.000 0.563 C11 C10 #16 H9 37 37 5 0 120.658 120.571 0.087 0.000 0.563 N3 C11 #17 C10 58 37 37 0 120.055 120.052 0.003 0.000 1.014 N3 C11 #17 H8 58 37 5 0 116.184 113.316 2.868 0.124 0.699 C10 C11 #17 H8 37 37 5 0 123.761 120.571 3.190 0.123 0.563 TOTAL ANGLE STRAIN ENERGY = 12.8260 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 -0.141 0.404 O1 S1 #1 N1 32 18 62 0 114.543 -6.883 0.007 -0.035 0.300 N1 S1 #1 O1 62 18 32 0 114.543 -6.883 0.027 -0.139 0.300 O1 S1 #1 C1 32 18 37 0 103.881 -1.399 0.007 -0.007 0.300 C1 S1 #1 O1 37 18 32 0 103.881 -1.399 0.026 -0.027 0.300 O2 S1 #1 N1 32 18 62 0 112.328 -9.098 0.019 -0.130 0.300 N1 S1 #1 O2 62 18 32 0 112.328 -9.098 0.027 -0.184 0.300 O2 S1 #1 C1 32 18 37 0 104.241 -1.039 0.019 -0.015 0.300 C1 S1 #1 O2 37 18 32 0 104.241 -1.039 0.026 -0.020 0.300 N1 S1 #1 C1 62 18 37 0 107.071 -3.594 0.027 -0.073 0.300 C1 S1 #1 N1 37 18 62 0 107.071 -3.594 0.026 -0.070 0.300 S1 N1 #4 C7 18 62 37 0 117.013 2.395 0.027 0.081 0.500 C7 N1 #4 S1 37 62 18 0 117.013 2.395 0.018 0.032 0.300 C4 N2 #5 H5 37 40 28 0 119.693 9.405 -0.013 -0.134 0.423 H5 N2 #5 C4 28 40 37 0 119.693 9.405 -0.007 -0.032 0.186 C4 N2 #5 H6 37 40 28 0 119.883 9.595 -0.013 -0.137 0.423 H6 N2 #5 C4 28 40 37 0 119.883 9.595 -0.008 -0.035 0.186 H5 N2 #5 H6 28 40 28 0 118.125 8.965 -0.007 -0.015 0.094 H6 N2 #5 H5 28 40 28 0 118.125 8.965 -0.008 -0.016 0.094 C7 N3 #6 C11 37 58 37 0 124.607 1.897 0.029 0.042 0.300 C11 N3 #6 C7 37 58 37 0 124.607 1.897 0.009 0.013 0.300 C7 N3 #6 H11 37 58 36 0 115.664 -3.049 0.029 -0.067 0.300 H11 N3 #6 C7 36 58 37 0 115.664 -3.049 0.017 -0.013 0.100 C11 N3 #6 H11 37 58 36 0 119.726 1.013 0.009 0.007 0.300 H11 N3 #6 C11 36 58 37 0 119.726 1.013 0.017 0.004 0.100 S1 C1 #7 C2 18 37 37 0 119.282 5.291 0.026 0.172 0.500 C2 C1 #7 S1 37 37 18 0 119.282 5.291 0.020 0.080 0.300 S1 C1 #7 C6 18 37 37 0 119.907 5.916 0.026 0.192 0.500 C6 C1 #7 S1 37 37 18 0 119.907 5.916 0.020 0.089 0.300 C2 C1 #7 C6 37 37 37 0 120.808 0.831 0.020 -0.017 -0.411 C6 C1 #7 C2 37 37 37 0 120.808 0.831 0.020 -0.017 -0.411 C1 C2 #8 C3 37 37 37 0 119.337 -0.640 0.020 0.013 -0.411 C3 C2 #8 C1 37 37 37 0 119.337 -0.640 0.023 0.015 -0.411 C1 C2 #8 H1 37 37 5 0 120.477 -0.094 0.020 -0.001 0.250 H1 C2 #8 C1 5 37 37 0 120.477 -0.094 0.003 0.000 0.279 C3 C2 #8 H1 37 37 5 0 120.186 -0.385 0.023 -0.006 0.250 H1 C2 #8 C3 5 37 37 0 120.186 -0.385 0.003 -0.001 0.279 C2 C3 #9 C4 37 37 37 0 120.786 0.809 0.023 -0.019 -0.411 C4 C3 #9 C2 37 37 37 0 120.786 0.809 0.025 -0.021 -0.411 C2 C3 #9 H2 37 37 5 0 118.905 -1.666 0.023 -0.024 0.250 H2 C3 #9 C2 5 37 37 0 118.905 -1.666 0.002 -0.003 0.279 C4 C3 #9 H2 37 37 5 0 120.307 -0.264 0.025 -0.004 0.250 H2 C3 #9 C4 5 37 37 0 120.307 -0.264 0.002 0.000 0.279 N2 C4 #10 C3 40 37 37 0 120.461 -1.172 -0.013 0.036 0.901 C3 C4 #10 N2 37 37 40 0 120.461 -1.172 0.025 -0.031 0.429 N2 C4 #10 C5 40 37 37 0 120.473 -1.160 -0.013 0.035 0.901 C5 C4 #10 N2 37 37 40 0 120.473 -1.160 0.025 -0.031 0.429 C3 C4 #10 C5 37 37 37 0 118.942 -1.035 0.025 0.027 -0.411 C5 C4 #10 C3 37 37 37 0 118.942 -1.035 0.025 0.027 -0.411 C4 C5 #11 C6 37 37 37 0 120.831 0.854 0.025 -0.022 -0.411 C6 C5 #11 C4 37 37 37 0 120.831 0.854 0.024 -0.021 -0.411 C4 C5 #11 H3 37 37 5 0 120.184 -0.387 0.025 -0.006 0.250 H3 C5 #11 C4 5 37 37 0 120.184 -0.387 0.002 -0.001 0.279 C6 C5 #11 H3 37 37 5 0 118.983 -1.588 0.024 -0.023 0.250 H3 C5 #11 C6 5 37 37 0 118.983 -1.588 0.002 -0.003 0.279 C1 C6 #12 C5 37 37 37 0 119.270 -0.707 0.020 0.014 -0.411 C5 C6 #12 C1 37 37 37 0 119.270 -0.707 0.024 0.017 -0.411 C1 C6 #12 H4 37 37 5 0 120.755 0.184 0.020 0.002 0.250 H4 C6 #12 C1 5 37 37 0 120.755 0.184 0.001 0.000 0.279 C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.024 -0.009 0.250 H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.001 -0.001 0.279 N1 C7 #13 N3 62 37 58 0 123.284 -2.703 0.018 -0.036 0.300 N3 C7 #13 N1 58 37 62 0 123.284 -2.703 0.029 -0.059 0.300 N1 C7 #13 C8 62 37 37 0 120.374 -4.010 0.018 -0.053 0.300 C8 C7 #13 N1 37 37 62 0 120.374 -4.010 0.034 -0.102 0.300 N3 C7 #13 C8 58 37 37 0 116.334 -3.718 0.029 -0.081 0.300 C8 C7 #13 N3 37 37 58 0 116.334 -3.718 0.034 -0.094 0.300 C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411 C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411 C7 C8 #14 H7 37 37 5 0 119.817 -0.754 0.034 -0.016 0.250 H7 C8 #14 C7 5 37 37 0 119.817 -0.754 0.006 -0.003 0.279 C9 C8 #14 H7 37 37 5 0 119.479 -1.091 0.021 -0.014 0.250 H7 C8 #14 C9 5 37 37 0 119.479 -1.091 0.006 -0.004 0.279 C8 C9 #15 C10 37 37 37 0 119.635 -0.342 0.021 0.007 -0.411 C10 C9 #15 C8 37 37 37 0 119.635 -0.342 0.014 0.005 -0.411 C8 C9 #15 H10 37 37 5 0 119.874 -0.697 0.021 -0.009 0.250 H10 C9 #15 C8 5 37 37 0 119.874 -0.697 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 0 118.659 -1.318 0.014 0.020 -0.411 C11 C10 #16 C9 37 37 37 0 118.659 -1.318 0.012 0.016 -0.411 C9 C10 #16 H9 37 37 5 0 120.684 0.113 0.014 0.001 0.250 H9 C10 #16 C9 5 37 37 0 120.684 0.113 0.001 0.000 0.279 C11 C10 #16 H9 37 37 5 0 120.658 0.087 0.012 0.001 0.250 H9 C10 #16 C11 5 37 37 0 120.658 0.087 0.001 0.000 0.279 N3 C11 #17 C10 58 37 37 0 120.055 0.003 0.009 0.000 0.300 C10 C11 #17 N3 37 37 58 0 120.055 0.003 0.012 0.000 0.300 N3 C11 #17 H8 58 37 5 0 116.184 2.868 0.009 0.020 0.300 H8 C11 #17 N3 5 37 58 0 116.184 2.868 -0.002 -0.001 0.100 C10 C11 #17 H8 37 37 5 0 123.761 3.190 0.012 0.023 0.250 H8 C11 #17 C10 5 37 37 0 123.761 3.190 -0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1300 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 15.144 0.151 0.030 C4 N2 H6 H5 #22 37 40 28 28 -15.173 0.151 0.030 H5 N2 H6 C4 #10 28 40 28 37 14.911 0.146 0.030 C7 N3 C11 H11 #28 37 58 37 36 0.538 0.000 0.025 C7 N3 H11 C11 #17 37 58 36 37 -0.491 0.000 0.025 C11 N3 H11 C7 #13 37 58 36 37 0.510 0.000 0.025 S1 C1 C2 C6 #12 18 37 37 37 0.571 0.000 0.035 S1 C1 C6 C2 #8 18 37 37 37 -0.575 0.000 0.035 C2 C1 C6 S1 #1 37 37 37 18 0.580 0.000 0.035 C1 C2 C3 H1 #18 37 37 37 5 -0.062 0.000 0.015 C1 C2 H1 C3 #9 37 37 5 37 0.062 0.000 0.015 C3 C2 H1 C1 #7 37 37 5 37 -0.062 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.429 0.000 0.015 C2 C3 H2 C4 #10 37 37 5 37 0.421 0.000 0.015 C4 C3 H2 C2 #8 37 37 5 37 -0.426 0.000 0.015 N2 C4 C3 C5 #11 40 37 37 37 3.518 0.012 0.046 N2 C4 C5 C3 #9 40 37 37 37 -3.518 0.012 0.046 C3 C4 C5 N2 #5 37 37 37 40 3.465 0.012 0.046 C4 C5 C6 H3 #20 37 37 37 5 -0.390 0.000 0.015 C4 C5 H3 C6 #12 37 37 5 37 0.388 0.000 0.015 C6 C5 H3 C4 #10 37 37 5 37 -0.383 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 0.000 0.000 0.015 C1 C6 H4 C5 #11 37 37 5 37 0.000 0.000 0.015 C5 C6 H4 C1 #7 37 37 5 37 0.000 0.000 0.015 N1 C7 N3 C8 #14 62 37 58 37 -0.928 0.001 0.035 N1 C7 C8 N3 #6 62 37 37 58 0.899 0.001 0.035 N3 C7 C8 N1 #4 58 37 37 62 -0.866 0.001 0.035 C7 C8 C9 H7 #24 37 37 37 5 0.482 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 -0.477 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 0.476 0.000 0.015 C8 C9 C10 H10 #27 37 37 37 5 0.194 0.000 0.015 C8 C9 H10 C10 #16 37 37 5 37 -0.195 0.000 0.015 C10 C9 H10 C8 #14 37 37 5 37 0.196 0.000 0.015 C9 C10 C11 H9 #26 37 37 37 5 -0.080 0.000 0.015 C9 C10 H9 C11 #17 37 37 5 37 0.082 0.000 0.015 C11 C10 H9 C9 #15 37 37 5 37 -0.082 0.000 0.015 N3 C11 C10 H8 #25 58 37 37 5 0.162 0.000 0.035 N3 C11 H8 C10 #16 58 37 5 37 -0.156 0.000 0.035 C10 C11 H8 N3 #6 37 37 5 58 0.169 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4892 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 15.311 0.251 0.000 3.600 0.000 S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.765 0.218 0.000 3.600 0.000 S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.909 0.000 0.000 7.000 0.000 S1 C1 #7 C2 #8 H1 18 37 37 5 0 0.019 0.000 0.000 7.000 0.000 S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.896 0.000 0.000 7.000 0.000 S1 C1 #7 C6 #12 H4 18 37 37 5 0 -0.119 0.000 0.000 7.000 0.000 O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.776 0.324 0.000 0.000 0.500 O1 S1 #1 C1 #7 C2 32 18 37 37 0 33.739 -0.702 -0.173 -0.965 -0.610 O1 S1 #1 C1 #7 C6 32 18 37 37 0 -145.602 -0.698 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 C7 32 18 62 37 0 -35.786 0.175 0.000 0.000 0.500 O2 S1 #1 C1 #7 C2 32 18 37 37 0 152.966 -0.467 -0.173 -0.965 -0.610 O2 S1 #1 C1 #7 C6 32 18 37 37 0 -26.375 -0.717 -0.173 -0.965 -0.610 N1 S1 #1 C1 #7 C2 62 18 37 37 0 -87.827 -1.331 0.000 -1.200 -0.300 N1 S1 #1 C1 #7 C6 62 18 37 37 0 92.832 -1.369 0.000 -1.200 -0.300 N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.811 0.000 0.000 6.000 0.000 N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.786 0.001 0.000 6.000 0.000 N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.963 0.000 0.000 7.000 0.000 N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.592 0.001 0.000 7.000 0.000 N2 C4 #10 C3 #9 C2 40 37 37 37 0 -177.740 0.011 0.000 7.000 0.000 N2 C4 #10 C3 #9 H2 40 37 37 5 0 2.757 0.016 0.000 7.000 0.000 N2 C4 #10 C5 #11 C6 40 37 37 37 0 177.731 0.011 0.000 7.000 0.000 N2 C4 #10 C5 #11 H3 40 37 37 5 0 -2.721 0.016 0.000 7.000 0.000 N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.966 0.002 0.000 7.000 0.000 N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.589 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.109 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.985 0.000 0.000 7.000 0.000 C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.634 0.255 0.000 0.000 0.500 C1 C2 #8 C3 #9 C4 37 37 37 37 0 1.182 0.003 0.000 7.000 0.000 C1 C2 #8 C3 #9 H2 37 37 37 5 0 -179.307 0.001 0.000 7.000 0.000 C1 C6 #12 C5 #11 C4 37 37 37 37 0 -1.165 0.003 0.000 7.000 0.000 C1 C6 #12 C5 #11 H3 37 37 37 5 0 179.282 0.001 0.000 7.000 0.000 C2 C1 #7 C6 #12 C5 37 37 37 37 0 0.566 0.001 0.000 7.000 0.000 C2 C1 #7 C6 #12 H4 37 37 37 5 0 -179.449 0.001 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 -1.760 0.007 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 -0.575 0.001 0.000 7.000 0.000 C3 C4 #10 N2 #5 H5 37 37 40 28 0 -10.663 3.618 0.698 2.542 3.072 C3 C4 #10 N2 #5 H6 37 37 40 28 0 -173.128 0.137 0.698 2.542 3.072 C3 C4 #10 C5 #11 C6 37 37 37 37 0 1.752 0.007 0.000 7.000 0.000 C3 C4 #10 C5 #11 H3 37 37 37 5 0 -178.700 0.004 0.000 7.000 0.000 C4 C3 #9 C2 #8 H1 37 37 37 5 0 -178.746 0.003 0.000 7.000 0.000 C4 C5 #11 C6 #12 H4 37 37 37 5 0 178.850 0.003 0.000 7.000 0.000 C5 C4 #10 N2 #5 H5 37 37 40 28 0 173.419 0.126 0.698 2.542 3.072 C5 C4 #10 N2 #5 H6 37 37 40 28 0 10.954 3.610 0.698 2.542 3.072 C5 C4 #10 C3 #9 H2 37 37 37 5 0 178.736 0.003 0.000 7.000 0.000 C6 C1 #7 C2 #8 H1 37 37 37 5 0 179.354 0.001 0.000 7.000 0.000 C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.707 0.001 0.000 6.000 0.000 C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.473 0.001 0.000 6.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.533 0.000 0.000 7.000 0.000 C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.225 0.003 0.000 6.000 0.000 C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.179 0.006 0.000 6.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.784 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.696 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.689 0.000 0.000 7.000 0.000 C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.674 0.003 0.000 6.000 0.000 C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.916 0.000 0.000 7.000 0.000 H1 C2 #8 C3 #9 H2 5 37 37 5 0 0.764 0.001 0.000 7.000 0.000 H3 C5 #11 C6 #12 H4 5 37 37 5 0 -0.703 0.001 0.000 7.000 0.000 H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.087 0.000 0.000 7.000 0.000 H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.146 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 -0.010 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.5454 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -19.589 36.848 69.373 -32.526 -59.867 3.430 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 S1 #1 2.857 2.431 4.294 -1.863 -13.024 3.853 0.134 N3 #6 O1 #2 3.689 -0.074 0.065 -0.138 10.334 3.650 0.074 N3 #6 O2 #3 2.528 2.936 4.522 -1.586 14.988 3.650 0.074 C1 #7 N2 #5 4.180 -0.065 0.046 -0.111 0.636 4.055 0.068 C1 #7 N3 #6 4.419 -0.048 0.016 -0.064 0.120 3.975 0.064 C2 #8 O1 #2 2.935 1.152 2.040 -0.888 8.136 3.955 0.064 C2 #8 O2 #3 3.828 -0.062 0.098 -0.159 6.262 3.955 0.064 C2 #8 N1 #4 3.514 0.142 0.570 -0.428 3.020 4.174 0.070 C2 #8 N2 #5 3.695 -0.032 0.217 -0.249 8.977 4.055 0.068 C3 #9 S1 #1 4.061 -0.133 0.151 -0.284 -7.715 4.100 0.133 C3 #9 O1 #2 4.296 -0.053 0.022 -0.075 7.449 3.955 0.064 C3 #9 N1 #4 4.748 -0.047 0.013 -0.060 2.991 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 3.941 5.788 -1.846 -0.079 4.193 0.068 C5 #11 S1 #1 4.067 -0.133 0.148 -0.281 -7.705 4.100 0.133 C5 #11 O2 #3 4.297 -0.053 0.022 -0.075 7.448 3.955 0.064 C5 #11 N1 #4 4.788 -0.045 0.012 -0.057 2.966 4.174 0.070 C5 #11 C2 #8 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 C6 #12 O1 #2 3.788 -0.059 0.111 -0.171 6.327 3.955 0.064 C6 #12 O2 #3 2.922 1.215 2.127 -0.912 8.170 3.955 0.064 C6 #12 N1 #4 3.568 0.091 0.478 -0.387 2.975 4.174 0.070 C6 #12 N2 #5 3.696 -0.032 0.216 -0.248 8.975 4.055 0.068 C6 #12 C3 #9 2.792 3.992 5.853 -1.862 1.971 4.193 0.068 C7 #13 O1 #2 3.385 0.080 0.434 -0.354 -5.136 3.955 0.064 C7 #13 O2 #3 2.883 1.435 2.430 -0.995 -6.016 3.955 0.064 C7 #13 C1 #7 3.933 -0.054 0.152 -0.206 -0.061 4.193 0.068 C7 #13 C2 #8 4.839 -0.042 0.010 -0.053 -1.111 4.193 0.068 C7 #13 C6 #12 4.576 -0.055 0.022 -0.076 -1.174 4.193 0.068 C8 #14 S1 #1 3.825 -0.100 0.320 -0.420 -8.186 4.100 0.133 C8 #14 O1 #2 4.544 -0.041 0.010 -0.052 7.047 3.955 0.064 C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.464 3.955 0.064 C9 #15 S1 #1 4.940 -0.067 0.012 -0.078 -8.476 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 2.876 4.357 -1.482 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 3.885 5.714 -1.829 -1.429 4.193 0.068 C11 #17 S1 #1 4.178 -0.131 0.105 -0.236 14.070 4.100 0.133 C11 #17 O2 #3 3.698 -0.049 0.150 -0.200 -12.151 3.955 0.064 C11 #17 N1 #4 3.623 0.049 0.400 -0.351 -4.122 4.174 0.070 C11 #17 C8 #14 2.743 4.734 6.820 -2.085 -2.822 4.193 0.068 H1 #18 S1 #1 2.893 0.365 0.849 -0.484 10.778 3.643 0.054 H1 #18 O1 #2 2.603 0.355 0.721 -0.367 -12.206 3.368 0.034 H1 #18 N1 #4 3.533 -0.021 0.058 -0.078 -4.006 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 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H1 #18 C6 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H2 #19 N2 #5 2.662 0.488 0.880 -0.393 -12.399 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 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #19 C6 #12 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #19 H1 #18 2.469 0.060 0.204 -0.144 2.225 2.970 0.022 H3 #20 N2 #5 2.660 0.492 0.886 -0.394 -12.407 3.563 0.030 H3 #20 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025 H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H3 #20 C3 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #21 S1 #1 2.912 0.327 0.791 -0.464 10.709 3.643 0.054 H4 #21 O2 #3 2.561 0.445 0.852 -0.406 -12.400 3.368 0.034 H4 #21 N1 #4 3.631 -0.025 0.041 -0.066 -3.898 3.763 0.026 H4 #21 C2 #8 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #21 C3 #9 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H4 #21 C4 #10 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #21 H3 #20 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H5 #22 C3 #9 2.622 0.337 0.676 -0.339 -5.593 3.403 0.031 H5 #22 C5 #11 3.326 -0.031 0.042 -0.073 -4.427 3.403 0.031 H5 #22 H2 #19 2.438 0.011 0.113 -0.102 8.009 2.792 0.021 H6 #23 C3 #9 3.326 -0.031 0.042 -0.073 -4.426 3.403 0.031 H6 #23 C5 #11 2.626 0.330 0.667 -0.336 -5.585 3.403 0.031 H6 #23 H3 #20 2.440 0.010 0.112 -0.102 8.002 2.792 0.021 H7 #24 N1 #4 2.643 0.886 1.395 -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 3.822 -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 2.409 1.452 2.458 -1.006 52.403 3.305 0.065 H11 #28 O2 #3 1.649 1.181 1.718 -0.538 -58.071 2.494 0.019 H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.594 2.707 0.016 H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.138 3.403 0.031 H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031 H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIPDEJ02: 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 9909908381 MOL halgren O E = -70.7197 G = 9.93E-07 MMFF94S 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) -70.71969 Bond Stretching 1.16489 Angle Bending 8.28627 Out-of-Plane Bending 0.00496 Stretch-Bend 0.05991 Bond Torsion Rotatable Bonds -0.20450 Ring Bonds 2.06914 Total Torsion 1.86464 Nonbonded vdW Repulsion 37.99981 vdW Attraction -21.32361 Net vdW 16.67621 Electrostatic -98.77657 RMS gradient = 3.73E-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 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 0.225 6.329 N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.225 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 0.007 5.829 N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829 N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663 C2 #5 O2 #6 3 7 0 1.225 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 0.173 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 0.080 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 = 1.1649 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 121.397 120.703 0.694 0.010 1.000 C1 N1 #1 C5 3 10 1 0 116.743 119.600 -2.857 0.150 0.821 C4 N1 #1 C5 2 10 1 0 121.849 118.916 2.933 0.185 1.004 N1 C1 #2 O1 10 3 7 0 124.021 127.152 -3.131 0.199 0.907 N1 C1 #2 N2 10 3 10 0 115.807 114.923 0.884 0.027 1.612 O1 C1 #2 N2 7 3 10 0 120.168 127.152 -6.984 1.017 0.907 C1 N2 #4 C2 3 10 3 0 126.389 120.274 6.115 0.556 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 0 116.944 120.277 -3.333 0.143 0.575 N2 C2 #5 O2 10 3 7 0 122.340 127.152 -4.812 0.476 0.907 N2 C2 #5 C3 10 3 2 1 114.794 111.721 3.073 0.211 1.042 O2 C2 #5 C3 7 3 2 1 122.865 122.623 0.242 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 1 119.820 111.297 8.523 0.816 0.545 F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089 N1 C4 #9 C3 10 2 2 0 121.785 120.828 0.957 0.020 1.003 N1 C4 #9 H4 10 2 5 0 118.173 114.859 3.314 0.157 0.667 C3 C4 #9 H4 2 2 5 0 120.041 121.004 -0.963 0.011 0.535 N1 C5 #10 C6 10 1 1 0 112.785 109.960 2.825 0.180 1.050 N1 C5 #10 O3 10 1 6 0 110.587 108.568 2.019 0.126 1.432 N1 C5 #10 H5 10 1 5 0 108.356 107.646 0.710 0.008 0.740 C6 C5 #10 O3 1 1 6 0 106.893 108.133 -1.240 0.034 0.992 C6 C5 #10 H5 1 1 5 0 110.192 110.549 -0.357 0.002 0.636 O3 C5 #10 H5 6 1 5 0 107.925 108.577 -0.652 0.007 0.781 C5 C6 #11 C7 1 1 1 0 102.941 109.608 -6.667 0.868 0.851 C5 C6 #11 H61 1 1 5 0 114.476 110.549 3.927 0.209 0.636 C5 C6 #11 H62 1 1 5 0 109.307 110.549 -1.242 0.022 0.636 C7 C6 #11 H61 1 1 5 0 113.174 110.549 2.625 0.094 0.636 C7 C6 #11 H62 1 1 5 0 108.995 110.549 -1.554 0.034 0.636 H61 C6 #11 H62 5 1 5 0 107.788 108.836 -1.048 0.013 0.516 C6 C7 #12 C8 1 1 1 0 101.673 109.608 -7.935 1.240 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 0 113.625 110.549 3.076 0.129 0.636 C8 C7 #12 H71 1 1 5 0 110.180 110.549 -0.369 0.002 0.636 C8 C7 #12 H72 1 1 5 0 113.012 110.549 2.463 0.083 0.636 H71 C7 #12 H72 5 1 5 0 108.383 108.836 -0.453 0.002 0.516 C7 C8 #13 O3 1 1 6 0 106.230 108.133 -1.903 0.080 0.992 C7 C8 #13 H81 1 1 5 0 112.706 110.549 2.157 0.064 0.636 C7 C8 #13 H82 1 1 5 0 111.370 110.549 0.821 0.009 0.636 O3 C8 #13 H81 6 1 5 0 109.698 108.577 1.121 0.021 0.781 O3 C8 #13 H82 6 1 5 0 108.000 108.577 -0.577 0.006 0.781 H81 C8 #13 H82 5 1 5 0 108.711 108.836 -0.125 0.000 0.516 C5 O3 #14 C8 1 6 1 0 108.474 106.926 1.548 0.062 1.197 TOTAL ANGLE STRAIN ENERGY = 8.2863 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 121.397 0.694 0.024 0.012 0.300 C4 N1 #1 C1 2 10 3 0 121.397 0.694 0.023 0.012 0.300 C1 N1 #1 C5 3 10 1 0 116.743 -2.857 0.024 -0.058 0.340 C5 N1 #1 C1 1 10 3 0 116.743 -2.857 0.027 0.004 -0.021 C4 N1 #1 C5 2 10 1 0 121.849 2.933 0.023 0.050 0.300 C5 N1 #1 C4 1 10 2 0 121.849 2.933 0.027 0.059 0.300 N1 C1 #2 O1 10 3 7 0 124.021 -3.131 0.024 -0.066 0.353 O1 C1 #2 N1 7 3 10 0 124.021 -3.131 0.007 -0.041 0.771 N1 C1 #2 N2 10 3 10 0 115.807 0.884 0.024 0.056 1.050 N2 C1 #2 N1 10 3 10 0 115.807 0.884 0.004 0.009 1.050 O1 C1 #2 N2 7 3 10 0 120.168 -6.984 0.007 -0.091 0.771 N2 C1 #2 O1 10 3 7 0 120.168 -6.984 0.004 -0.025 0.353 C1 N2 #4 C2 3 10 3 0 126.389 6.115 0.004 -0.013 -0.219 C2 N2 #4 C1 3 10 3 0 126.389 6.115 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 0 116.944 -3.333 0.001 -0.002 0.137 H2 N2 #4 C2 28 10 3 0 116.944 -3.333 -0.007 0.004 0.066 N2 C2 #5 O2 10 3 7 0 122.340 -4.812 0.001 -0.006 0.353 O2 C2 #5 N2 7 3 10 0 122.340 -4.812 0.003 -0.032 0.771 N2 C2 #5 C3 10 3 2 1 114.794 3.073 0.001 0.006 0.600 C3 C2 #5 N2 2 3 10 1 114.794 3.073 0.006 0.014 0.298 O2 C2 #5 C3 7 3 2 1 122.865 0.242 0.003 0.002 0.794 C3 C2 #5 O2 2 3 7 1 122.865 0.242 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 2 119.820 8.523 0.006 0.015 0.112 C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.002 0.155 F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300 C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300 N1 C4 #9 C3 10 2 2 0 121.785 0.957 0.023 0.016 0.300 C3 C4 #9 N1 2 2 10 0 121.785 0.957 -0.001 -0.001 0.300 N1 C4 #9 H4 10 2 5 0 118.173 3.314 0.023 0.057 0.300 H4 C4 #9 N1 5 2 10 0 118.173 3.314 0.002 0.001 0.100 C3 C4 #9 H4 2 2 5 0 120.041 -0.963 -0.001 0.000 0.207 H4 C4 #9 C3 5 2 2 0 120.041 -0.963 0.002 -0.001 0.157 N1 C5 #10 C6 10 1 1 0 112.785 2.825 0.027 0.064 0.338 C6 C5 #10 N1 1 1 10 0 112.785 2.825 0.019 0.026 0.187 N1 C5 #10 O3 10 1 6 0 110.587 2.019 0.027 0.040 0.300 O3 C5 #10 N1 6 1 10 0 110.587 2.019 0.022 0.034 0.300 N1 C5 #10 H5 10 1 5 0 108.356 0.710 0.027 0.012 0.261 H5 C5 #10 N1 5 1 10 0 108.356 0.710 0.003 0.000 0.043 C6 C5 #10 O3 1 1 6 0 106.893 -1.240 0.019 -0.010 0.173 O3 C5 #10 C6 6 1 1 0 106.893 -1.240 0.022 -0.029 0.417 C6 C5 #10 H5 1 1 5 0 110.192 -0.357 0.019 -0.004 0.227 H5 C5 #10 C6 5 1 1 0 110.192 -0.357 0.003 0.000 0.070 O3 C5 #10 H5 6 1 5 0 107.925 -0.652 0.022 -0.016 0.436 H5 C5 #10 O3 5 1 6 0 107.925 -0.652 0.003 0.000 0.013 C5 C6 #11 C7 1 1 1 0 102.941 -6.667 0.019 -0.067 0.206 C7 C6 #11 C5 1 1 1 0 102.941 -6.667 0.000 -0.001 0.206 C5 C6 #11 H61 1 1 5 0 114.476 3.927 0.019 0.043 0.227 H61 C6 #11 C5 5 1 1 0 114.476 3.927 0.001 0.001 0.070 C5 C6 #11 H62 1 1 5 0 109.307 -1.242 0.019 -0.014 0.227 H62 C6 #11 C5 5 1 1 0 109.307 -1.242 0.004 -0.001 0.070 C7 C6 #11 H61 1 1 5 0 113.174 2.625 0.000 0.000 0.227 H61 C6 #11 C7 5 1 1 0 113.174 2.625 0.001 0.000 0.070 C7 C6 #11 H62 1 1 5 0 108.995 -1.554 0.000 0.000 0.227 H62 C6 #11 C7 5 1 1 0 108.995 -1.554 0.004 -0.001 0.070 H61 C6 #11 H62 5 1 5 0 107.788 -1.048 0.001 0.000 0.115 H62 C6 #11 H61 5 1 5 0 107.788 -1.048 0.004 -0.001 0.115 C6 C7 #12 C8 1 1 1 0 101.673 -7.935 0.000 -0.001 0.206 C8 C7 #12 C6 1 1 1 0 101.673 -7.935 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 0 113.625 3.076 0.000 0.001 0.227 H72 C7 #12 C6 5 1 1 0 113.625 3.076 0.000 0.000 0.070 C8 C7 #12 H71 1 1 5 0 110.180 -0.369 0.002 -0.001 0.227 H71 C7 #12 C8 5 1 1 0 110.180 -0.369 0.003 0.000 0.070 C8 C7 #12 H72 1 1 5 0 113.012 2.463 0.002 0.003 0.227 H72 C7 #12 C8 5 1 1 0 113.012 2.463 0.000 0.000 0.070 H71 C7 #12 H72 5 1 5 0 108.383 -0.453 0.003 0.000 0.115 H72 C7 #12 H71 5 1 5 0 108.383 -0.453 0.000 0.000 0.115 C7 C8 #13 O3 1 1 6 0 106.230 -1.903 0.002 -0.002 0.173 O3 C8 #13 C7 6 1 1 0 106.230 -1.903 0.015 -0.030 0.417 C7 C8 #13 H81 1 1 5 0 112.706 2.157 0.002 0.003 0.227 H81 C8 #13 C7 5 1 1 0 112.706 2.157 0.000 0.000 0.070 C7 C8 #13 H82 1 1 5 0 111.370 0.821 0.002 0.001 0.227 H82 C8 #13 C7 5 1 1 0 111.370 0.821 0.002 0.000 0.070 O3 C8 #13 H81 6 1 5 0 109.698 1.121 0.015 0.019 0.436 H81 C8 #13 O3 5 1 6 0 109.698 1.121 0.000 0.000 0.013 O3 C8 #13 H82 6 1 5 0 108.000 -0.577 0.015 -0.010 0.436 H82 C8 #13 O3 5 1 6 0 108.000 -0.577 0.002 0.000 0.013 H81 C8 #13 H82 5 1 5 0 108.711 -0.125 0.000 0.000 0.115 H82 C8 #13 H81 5 1 5 0 108.711 -0.125 0.002 0.000 0.115 C5 O3 #14 C8 1 6 1 0 108.474 1.548 0.022 0.027 0.309 C8 O3 #14 C5 1 6 1 0 108.474 1.548 0.015 0.018 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0599 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -1.089 0.000 0.015 C1 N1 C5 C4 #9 3 10 1 2 1.041 0.000 0.015 C4 N1 C5 C1 #2 2 10 1 3 -1.094 0.000 0.015 N1 C1 O1 N2 #4 10 3 7 10 -0.620 0.001 0.113 N1 C1 N2 O1 #3 10 3 10 7 0.571 0.001 0.113 O1 C1 N2 N1 #1 7 3 10 10 -0.594 0.001 0.113 C1 N2 C2 H2 #15 3 10 3 28 0.610 0.000 0.015 C1 N2 H2 C2 #5 3 10 28 3 -0.550 0.000 0.015 C2 N2 H2 C1 #2 3 10 28 3 0.551 0.000 0.015 N2 C2 O2 C3 #7 10 3 7 2 -0.308 0.000 0.116 N2 C2 C3 O2 #6 10 3 2 7 0.286 0.000 0.116 O2 C2 C3 N2 #4 7 3 2 10 -0.309 0.000 0.116 C2 C3 F1 C4 #9 3 2 11 2 -0.135 0.000 0.020 C2 C3 C4 F1 #8 3 2 2 11 0.138 0.000 0.020 F1 C3 C4 C2 #5 11 2 2 3 -0.142 0.000 0.020 N1 C4 C3 H4 #16 10 2 2 5 0.339 0.000 0.020 N1 C4 H4 C3 #7 10 2 5 2 -0.327 0.000 0.020 C3 C4 H4 N1 #1 2 2 5 10 0.333 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0050 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #4 C2 10 3 10 3 0 -0.983 0.002 0.000 6.000 0.000 N1 C1 #2 N2 #4 H2 10 3 10 28 0 179.700 0.000 0.000 3.706 1.254 N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.153 0.000 0.000 12.000 0.000 N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.989 0.000 0.000 12.000 0.000 N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.762 0.216 0.000 0.000 0.300 N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.485 0.269 0.000 0.000 0.418 N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.492 0.258 0.000 0.000 0.418 N1 C5 #10 O3 #14 C8 10 1 6 1 0 122.318 0.199 0.000 0.000 0.200 C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.761 0.001 0.000 6.000 0.000 C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.624 0.000 0.000 6.000 0.000 C1 N1 #1 C5 #10 C6 3 10 1 1 0 -80.269 0.254 -0.884 0.578 0.818 C1 N1 #1 C5 #10 O3 3 10 1 6 0 160.097 0.248 0.000 0.000 1.000 C1 N1 #1 C5 #10 H5 3 10 1 5 0 41.996 -1.369 -2.334 1.517 -0.065 C1 N2 #4 C2 #5 O2 3 10 3 7 0 -179.239 0.000 0.733 -0.543 -0.163 C1 N2 #4 C2 #5 C3 3 10 3 2 2 0.423 0.000 0.000 6.000 0.000 O1 C1 #2 N1 #1 C4 7 3 10 2 0 -178.193 0.006 0.000 6.000 0.000 O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.587 -0.490 -0.491 6.218 0.000 O1 C1 #2 N2 #4 C2 7 3 10 3 0 178.356 -0.001 0.733 -0.543 -0.163 O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.961 0.828 1.168 4.857 -0.341 N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.118 0.002 0.000 6.000 0.000 N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.899 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 0.028 0.380 0.000 1.599 0.380 C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.761 0.000 0.000 12.000 0.000 O2 C2 #5 N2 #4 H2 7 3 10 28 0 0.077 0.827 1.168 4.857 -0.341 O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.157 0.000 0.000 2.500 0.000 O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.687 0.000 0.362 1.978 0.000 C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.738 0.000 0.000 6.561 0.294 C3 C4 #9 N1 #1 C5 2 2 10 1 0 -179.479 0.000 0.000 6.000 0.000 F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.403 0.001 0.000 12.000 0.000 C4 N1 #1 C5 #10 C6 2 10 1 1 0 98.506 0.215 0.000 0.000 0.300 C4 N1 #1 C5 #10 O3 2 10 1 6 0 -21.129 0.217 0.000 0.000 0.300 C4 N1 #1 C5 #10 H5 2 10 1 5 0 -139.229 0.230 0.000 0.000 0.300 C5 N1 #1 C4 #9 H4 1 10 2 5 0 0.906 0.002 0.000 6.000 0.000 C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.814 0.375 0.144 -0.547 1.126 C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.866 -0.175 0.639 -0.630 0.264 C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.553 0.014 0.639 -0.630 0.264 C5 O3 #14 C8 #13 C7 1 6 1 1 5 -22.005 -0.385 0.000 0.243 -0.596 C5 O3 #14 C8 #13 H81 1 6 1 5 0 -144.094 0.536 0.571 0.319 0.570 C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.574 0.956 0.571 0.319 0.570 C6 C5 #10 O3 #14 C8 1 1 6 1 5 -0.804 -0.596 0.000 0.243 -0.596 C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.707 0.019 0.000 0.000 0.054 C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.863 0.015 0.639 -0.630 0.264 C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.648 -0.175 0.639 -0.630 0.264 C7 C6 #11 C5 #10 O3 1 1 1 6 5 22.985 0.037 0.000 0.000 0.054 C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.011 0.012 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H61 1 1 1 5 0 -158.924 0.012 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H62 1 1 1 5 0 81.156 -0.173 0.639 -0.630 0.264 C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.319 0.958 0.571 0.319 0.570 O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.232 0.443 -0.654 1.072 0.279 O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.761 0.918 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.722 0.739 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.870 0.212 -0.654 1.072 0.279 H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.741 -1.030 0.284 -1.386 0.314 H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.265 0.241 0.284 -1.386 0.314 H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.244 -0.316 0.284 -1.386 0.314 H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.337 -1.096 0.284 -1.386 0.314 H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.165 -0.060 0.284 -1.386 0.314 H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.584 -0.262 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.434 -0.225 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.923 -0.061 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H81 5 1 1 5 0 -81.974 -1.104 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.515 -0.260 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.8646 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.305 16.676 38.000 -21.324 -98.777 -0.205 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 2.797 2.104 3.377 -1.273 -25.266 3.938 0.070 C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.328 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 3.557 -0.054 0.140 -0.194 -27.158 3.776 0.066 C3 #7 C1 #2 2.813 2.892 4.403 -1.511 9.839 4.095 0.067 C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.583 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 0.047 -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 -0.229 1.615 3.916 0.061 C5 #10 O1 #3 2.754 1.342 2.318 -0.976 -29.373 3.747 0.067 C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070 C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068 C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.288 4.075 0.067 C6 #11 C1 #2 3.182 0.375 0.936 -0.562 0.000 3.961 0.068 C6 #11 O1 #3 3.247 0.050 0.388 -0.338 0.000 3.747 0.067 C6 #11 N2 #4 4.395 -0.050 0.015 -0.065 0.000 3.914 0.070 C6 #11 C3 #7 4.558 -0.048 0.015 -0.064 0.000 4.075 0.067 C6 #11 C4 #9 3.408 0.162 0.587 -0.426 0.000 4.075 0.067 C7 #12 N1 #1 3.240 0.215 0.693 -0.477 0.000 3.914 0.070 C7 #12 C1 #2 4.279 -0.057 0.025 -0.082 0.000 3.961 0.068 C7 #12 C4 #9 3.619 0.002 0.291 -0.288 0.000 4.075 0.067 C8 #13 N1 #1 3.393 0.052 0.406 -0.354 -9.501 3.914 0.070 C8 #13 C4 #9 3.638 -0.006 0.273 -0.279 -1.034 4.075 0.067 O3 #14 C1 #2 3.641 -0.062 0.115 -0.177 -26.072 3.799 0.067 O3 #14 C3 #7 4.063 -0.060 0.042 -0.102 -7.410 3.936 0.063 O3 #14 C4 #9 2.744 2.311 3.597 -1.286 2.046 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 2.487 -0.019 0.015 -0.034 -20.708 2.443 0.019 H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.489 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 2.684 0.471 0.846 -0.375 7.927 3.599 0.028 H4 #16 C6 #11 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H4 #16 C7 #12 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H4 #16 C8 #13 3.059 0.044 0.205 -0.162 4.485 3.599 0.028 H4 #16 O3 #14 2.369 1.023 1.654 -0.630 -11.529 3.325 0.035 H5 #17 C1 #2 2.576 0.845 1.351 -0.507 0.000 3.633 0.027 H5 #17 O1 #3 2.499 0.456 0.877 -0.421 0.000 3.280 0.036 H5 #17 C4 #9 3.281 0.020 0.147 -0.126 0.000 3.793 0.025 H5 #17 C7 #12 3.251 -0.009 0.100 -0.109 0.000 3.599 0.028 H5 #17 C8 #13 3.051 0.048 0.212 -0.165 0.000 3.599 0.028 H61 #18 N1 #1 2.618 0.602 1.038 -0.437 0.000 3.563 0.030 H61 #18 C1 #2 2.935 0.137 0.357 -0.219 0.000 3.633 0.027 H61 #18 O1 #3 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036 H61 #18 C4 #9 3.539 -0.018 0.059 -0.077 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 3.306 -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 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030 H62 #19 C1 #2 3.856 -0.024 0.013 -0.037 0.000 3.633 0.027 H62 #19 O1 #3 3.597 -0.029 0.011 -0.039 0.000 3.280 0.036 H62 #19 C8 #13 2.740 0.358 0.687 -0.329 0.000 3.599 0.028 H62 #19 O3 #14 2.905 0.017 0.187 -0.170 0.000 3.325 0.035 H62 #19 H5 #17 2.310 0.202 0.422 -0.220 0.000 2.970 0.022 H71 #20 N1 #1 3.165 0.001 0.130 -0.129 0.000 3.563 0.030 H71 #20 C4 #9 3.185 0.054 0.207 -0.153 0.000 3.793 0.025 H71 #20 C5 #10 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H71 #20 O3 #14 2.781 0.085 0.310 -0.225 0.000 3.325 0.035 H71 #20 H4 #16 2.830 -0.019 0.040 -0.059 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 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022 H72 #21 H62 #19 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 H81 #22 C4 #9 3.877 -0.024 0.019 -0.043 0.000 3.793 0.025 H81 #22 C5 #10 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028 H81 #22 C6 #11 3.306 -0.016 0.082 -0.098 0.000 3.599 0.028 H81 #22 H4 #16 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022 H81 #22 H71 #20 2.411 0.099 0.266 -0.167 0.000 2.970 0.022 H81 #22 H72 #21 2.705 -0.010 0.070 -0.079 0.000 2.970 0.022 H82 #23 C5 #10 2.879 0.167 0.405 -0.239 0.000 3.599 0.028 H82 #23 C6 #11 2.773 0.301 0.606 -0.304 0.000 3.599 0.028 H82 #23 H62 #19 2.733 -0.013 0.061 -0.074 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 2.440 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: BIYBIU10: PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 9909908381 MOL halgren O E = 50.7667 G = 7.96E-07 MMFF94S 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) 50.76674 Bond Stretching 3.32020 Angle Bending 4.02895 Out-of-Plane Bending 0.00000 Stretch-Bend -0.33257 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 7.54000 Total Torsion 7.54000 Nonbonded vdW Repulsion 57.65079 vdW Attraction -26.42677 Net vdW 31.22402 Electrostatic 4.98614 RMS gradient = 3.79E-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 ---------------------------------------------------------------------------------------- C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.369 5.573 C23 #1 C28 #6 37 37 0 1.404 1.374 0.030 0.349 5.573 C23 #1 N1 #11 37 40 0 1.404 1.398 0.006 0.016 6.168 C24 #2 C25 #3 37 37 0 1.403 1.374 0.029 0.329 5.573 C24 #2 S1 #12 37 15 0 1.786 1.765 0.021 0.104 3.565 C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573 C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 C26 #4 C27 #5 37 37 0 1.391 1.374 0.017 0.107 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 0.190 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 1.404 1.374 0.030 0.349 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 1.391 1.374 0.017 0.106 5.573 C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573 C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C32 #10 C21 #13 37 37 0 1.403 1.374 0.029 0.327 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 1.404 1.398 0.006 0.016 6.168 N1 #11 H10 #21 40 28 0 1.010 1.018 -0.008 0.031 6.576 S1 #12 C21 #13 15 37 0 1.786 1.765 0.021 0.105 3.565 C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.369 5.573 TOTAL BOND STRAIN ENERGY = 3.3202 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.844 119.977 -1.133 0.019 0.669 C24 C23 #1 N1 37 37 40 0 122.189 121.633 0.556 0.007 1.045 C28 C23 #1 N1 37 37 40 0 118.967 121.633 -2.666 0.166 1.045 C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669 C23 C24 #2 S1 37 37 15 0 122.807 121.037 1.770 0.051 0.755 C25 C24 #2 S1 37 37 15 0 117.453 121.037 -3.584 0.218 0.755 C24 C25 #3 C26 37 37 37 0 120.720 119.977 0.743 0.008 0.669 C24 C25 #3 H25 37 37 5 0 120.268 120.571 -0.303 0.001 0.563 C26 C25 #3 H25 37 37 5 0 119.012 120.571 -1.559 0.030 0.563 C25 C26 #4 C27 37 37 37 0 119.772 119.977 -0.205 0.001 0.669 C25 C26 #4 H26 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C27 C26 #4 H26 37 37 5 0 120.222 120.571 -0.349 0.002 0.563 C26 C27 #5 C28 37 37 37 0 119.892 119.977 -0.085 0.000 0.669 C26 C27 #5 H27 37 37 5 0 120.080 120.571 -0.491 0.003 0.563 C28 C27 #5 H27 37 37 5 0 120.028 120.571 -0.543 0.004 0.563 C23 C28 #6 C27 37 37 37 0 121.032 119.977 1.055 0.016 0.669 C23 C28 #6 H1 37 37 5 0 120.261 120.571 -0.310 0.001 0.563 C27 C28 #6 H1 37 37 5 0 118.707 120.571 -1.864 0.043 0.563 C30 C29 #7 C22 37 37 37 0 121.036 119.977 1.059 0.016 0.669 C30 C29 #7 H29 37 37 5 0 118.709 120.571 -1.862 0.043 0.563 C22 C29 #7 H29 37 37 5 0 120.255 120.571 -0.316 0.001 0.563 C29 C30 #8 C31 37 37 37 0 119.892 119.977 -0.085 0.000 0.669 C29 C30 #8 H30 37 37 5 0 120.029 120.571 -0.542 0.004 0.563 C31 C30 #8 H30 37 37 5 0 120.079 120.571 -0.492 0.003 0.563 C30 C31 #9 C32 37 37 37 0 119.774 119.977 -0.203 0.001 0.669 C30 C31 #9 H31 37 37 5 0 120.224 120.571 -0.347 0.001 0.563 C32 C31 #9 H31 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C31 C32 #10 C21 37 37 37 0 120.714 119.977 0.737 0.008 0.669 C31 C32 #10 H2 37 37 5 0 119.011 120.571 -1.560 0.030 0.563 C21 C32 #10 H2 37 37 5 0 120.275 120.571 -0.296 0.001 0.563 C23 N1 #11 C22 37 40 37 0 127.058 119.018 8.040 1.343 1.004 C23 N1 #11 H10 37 40 28 0 116.468 110.288 6.180 0.530 0.662 C22 N1 #11 H10 37 40 28 0 116.475 110.288 6.187 0.531 0.662 C24 S1 #12 C21 37 15 37 0 102.951 98.802 4.149 0.474 1.295 C32 C21 #13 S1 37 37 15 0 117.451 121.037 -3.586 0.218 0.755 C32 C21 #13 C22 37 37 37 0 119.750 119.977 -0.227 0.001 0.669 S1 C21 #13 C22 15 37 37 0 122.799 121.037 1.762 0.051 0.755 C29 C22 #14 N1 37 37 40 0 118.970 121.633 -2.663 0.166 1.045 C29 C22 #14 C21 37 37 37 0 118.834 119.977 -1.143 0.019 0.669 N1 C22 #14 C21 40 37 37 0 122.196 121.633 0.563 0.007 1.045 TOTAL ANGLE STRAIN ENERGY = 4.0290 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.844 -1.133 0.031 0.037 -0.411 C28 C23 #1 C24 37 37 37 0 118.844 -1.133 0.030 0.036 -0.411 C24 C23 #1 N1 37 37 40 0 122.189 0.556 0.031 0.019 0.429 N1 C23 #1 C24 40 37 37 0 122.189 0.556 0.006 0.008 0.901 C28 C23 #1 N1 37 37 40 0 118.967 -2.666 0.030 -0.087 0.429 N1 C23 #1 C28 40 37 37 0 118.967 -2.666 0.006 -0.037 0.901 C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411 C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.029 0.007 -0.411 C23 C24 #2 S1 37 37 15 0 122.807 1.770 0.031 0.036 0.259 S1 C24 #2 C23 15 37 37 0 122.807 1.770 0.021 0.059 0.650 C25 C24 #2 S1 37 37 15 0 117.453 -3.584 0.029 -0.069 0.259 S1 C24 #2 C25 15 37 37 0 117.453 -3.584 0.021 -0.120 0.650 C24 C25 #3 C26 37 37 37 0 120.720 0.743 0.029 -0.023 -0.411 C26 C25 #3 C24 37 37 37 0 120.720 0.743 0.021 -0.016 -0.411 C24 C25 #3 H25 37 37 5 0 120.268 -0.303 0.029 -0.006 0.250 H25 C25 #3 C24 5 37 37 0 120.268 -0.303 0.004 -0.001 0.279 C26 C25 #3 H25 37 37 5 0 119.012 -1.559 0.021 -0.020 0.250 H25 C25 #3 C26 5 37 37 0 119.012 -1.559 0.004 -0.004 0.279 C25 C26 #4 C27 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411 C27 C26 #4 C25 37 37 37 0 119.772 -0.205 0.017 0.004 -0.411 C25 C26 #4 H26 37 37 5 0 120.006 -0.565 0.021 -0.007 0.250 H26 C26 #4 C25 5 37 37 0 120.006 -0.565 0.003 -0.001 0.279 C27 C26 #4 H26 37 37 5 0 120.222 -0.349 0.017 -0.004 0.250 H26 C26 #4 C27 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279 C26 C27 #5 C28 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411 C28 C27 #5 C26 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411 C26 C27 #5 H27 37 37 5 0 120.080 -0.491 0.017 -0.005 0.250 H27 C27 #5 C26 5 37 37 0 120.080 -0.491 0.003 -0.001 0.279 C28 C27 #5 H27 37 37 5 0 120.028 -0.543 0.022 -0.008 0.250 H27 C27 #5 C28 5 37 37 0 120.028 -0.543 0.003 -0.001 0.279 C23 C28 #6 C27 37 37 37 0 121.032 1.055 0.030 -0.033 -0.411 C27 C28 #6 C23 37 37 37 0 121.032 1.055 0.022 -0.024 -0.411 C23 C28 #6 H1 37 37 5 0 120.261 -0.310 0.030 -0.006 0.250 H1 C28 #6 C23 5 37 37 0 120.261 -0.310 0.003 -0.001 0.279 C27 C28 #6 H1 37 37 5 0 118.707 -1.864 0.022 -0.026 0.250 H1 C28 #6 C27 5 37 37 0 118.707 -1.864 0.003 -0.004 0.279 C30 C29 #7 C22 37 37 37 0 121.036 1.059 0.022 -0.024 -0.411 C22 C29 #7 C30 37 37 37 0 121.036 1.059 0.030 -0.033 -0.411 C30 C29 #7 H29 37 37 5 0 118.709 -1.862 0.022 -0.026 0.250 H29 C29 #7 C30 5 37 37 0 118.709 -1.862 0.003 -0.004 0.279 C22 C29 #7 H29 37 37 5 0 120.255 -0.316 0.030 -0.006 0.250 H29 C29 #7 C22 5 37 37 0 120.255 -0.316 0.003 -0.001 0.279 C29 C30 #8 C31 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411 C31 C30 #8 C29 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411 C29 C30 #8 H30 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250 H30 C30 #8 C29 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279 C31 C30 #8 H30 37 37 5 0 120.079 -0.492 0.017 -0.005 0.250 H30 C30 #8 C31 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279 C30 C31 #9 C32 37 37 37 0 119.774 -0.203 0.017 0.003 -0.411 C32 C31 #9 C30 37 37 37 0 119.774 -0.203 0.021 0.004 -0.411 C30 C31 #9 H31 37 37 5 0 120.224 -0.347 0.017 -0.004 0.250 H31 C31 #9 C30 5 37 37 0 120.224 -0.347 0.003 -0.001 0.279 C32 C31 #9 H31 37 37 5 0 120.002 -0.569 0.021 -0.007 0.250 H31 C31 #9 C32 5 37 37 0 120.002 -0.569 0.003 -0.001 0.279 C31 C32 #10 C21 37 37 37 0 120.714 0.737 0.021 -0.016 -0.411 C21 C32 #10 C31 37 37 37 0 120.714 0.737 0.029 -0.022 -0.411 C31 C32 #10 H2 37 37 5 0 119.011 -1.560 0.021 -0.020 0.250 H2 C32 #10 C31 5 37 37 0 119.011 -1.560 0.004 -0.004 0.279 C21 C32 #10 H2 37 37 5 0 120.275 -0.296 0.029 -0.005 0.250 H2 C32 #10 C21 5 37 37 0 120.275 -0.296 0.004 -0.001 0.279 C23 N1 #11 C22 37 40 37 0 127.058 8.040 0.006 0.037 0.300 C22 N1 #11 C23 37 40 37 0 127.058 8.040 0.006 0.036 0.300 C23 N1 #11 H10 37 40 28 0 116.468 6.180 0.006 0.040 0.423 H10 N1 #11 C23 28 40 37 0 116.468 6.180 -0.008 -0.023 0.186 C22 N1 #11 H10 37 40 28 0 116.475 6.187 0.006 0.039 0.423 H10 N1 #11 C22 28 40 37 0 116.475 6.187 -0.008 -0.023 0.186 C24 S1 #12 C21 37 15 37 0 102.951 4.149 0.021 0.064 0.300 C21 S1 #12 C24 37 15 37 0 102.951 4.149 0.021 0.064 0.300 C32 C21 #13 S1 37 37 15 0 117.451 -3.586 0.029 -0.069 0.259 S1 C21 #13 C32 15 37 37 0 117.451 -3.586 0.021 -0.121 0.650 C32 C21 #13 C22 37 37 37 0 119.750 -0.227 0.029 0.007 -0.411 C22 C21 #13 C32 37 37 37 0 119.750 -0.227 0.031 0.007 -0.411 S1 C21 #13 C22 15 37 37 0 122.799 1.762 0.021 0.059 0.650 C22 C21 #13 S1 37 37 15 0 122.799 1.762 0.031 0.036 0.259 C29 C22 #14 N1 37 37 40 0 118.970 -2.663 0.030 -0.087 0.429 N1 C22 #14 C29 40 37 37 0 118.970 -2.663 0.006 -0.036 0.901 C29 C22 #14 C21 37 37 37 0 118.834 -1.143 0.030 0.036 -0.411 C21 C22 #14 C29 37 37 37 0 118.834 -1.143 0.031 0.037 -0.411 N1 C22 #14 C21 40 37 37 0 122.196 0.563 0.006 0.008 0.901 C21 C22 #14 N1 37 37 40 0 122.196 0.563 0.031 0.019 0.429 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3326 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.000 0.000 0.046 C24 C23 N1 C28 #6 37 37 40 37 0.000 0.000 0.046 C28 C23 N1 C24 #2 37 37 40 37 0.000 0.000 0.046 C23 C24 C25 S1 #12 37 37 37 15 0.000 0.000 0.025 C23 C24 S1 C25 #3 37 37 15 37 0.000 0.000 0.025 C25 C24 S1 C23 #1 37 37 15 37 0.000 0.000 0.025 C24 C25 C26 H25 #15 37 37 37 5 0.000 0.000 0.015 C24 C25 H25 C26 #4 37 37 5 37 0.000 0.000 0.015 C26 C25 H25 C24 #2 37 37 5 37 0.000 0.000 0.015 C25 C26 C27 H26 #16 37 37 37 5 0.000 0.000 0.015 C25 C26 H26 C27 #5 37 37 5 37 0.000 0.000 0.015 C27 C26 H26 C25 #3 37 37 5 37 0.000 0.000 0.015 C26 C27 C28 H27 #17 37 37 37 5 0.000 0.000 0.015 C26 C27 H27 C28 #6 37 37 5 37 0.000 0.000 0.015 C28 C27 H27 C26 #4 37 37 5 37 0.000 0.000 0.015 C23 C28 C27 H1 #22 37 37 37 5 0.000 0.000 0.015 C23 C28 H1 C27 #5 37 37 5 37 0.000 0.000 0.015 C27 C28 H1 C23 #1 37 37 5 37 0.000 0.000 0.015 C30 C29 C22 H29 #18 37 37 37 5 0.000 0.000 0.015 C30 C29 H29 C22 #14 37 37 5 37 0.000 0.000 0.015 C22 C29 H29 C30 #8 37 37 5 37 0.000 0.000 0.015 C29 C30 C31 H30 #19 37 37 37 5 0.000 0.000 0.015 C29 C30 H30 C31 #9 37 37 5 37 0.000 0.000 0.015 C31 C30 H30 C29 #7 37 37 5 37 0.000 0.000 0.015 C30 C31 C32 H31 #20 37 37 37 5 0.000 0.000 0.015 C30 C31 H31 C32 #10 37 37 5 37 0.000 0.000 0.015 C32 C31 H31 C30 #8 37 37 5 37 0.000 0.000 0.015 C31 C32 C21 H2 #23 37 37 37 5 0.000 0.000 0.015 C31 C32 H2 C21 #13 37 37 5 37 0.000 0.000 0.015 C21 C32 H2 C31 #9 37 37 5 37 0.000 0.000 0.015 C23 N1 C22 H10 #21 37 40 37 28 0.000 0.000 0.030 C23 N1 H10 C22 #14 37 40 28 37 0.000 0.000 0.030 C22 N1 H10 C23 #1 37 40 28 37 0.000 0.000 0.030 C32 C21 S1 C22 #14 37 37 15 37 0.000 0.000 0.025 C32 C21 C22 S1 #12 37 37 37 15 0.000 0.000 0.025 S1 C21 C22 C32 #10 15 37 37 37 0.000 0.000 0.025 C29 C22 N1 C21 #13 37 37 40 37 0.000 0.000 0.046 C29 C22 C21 N1 #11 37 37 37 40 0.000 0.000 0.046 N1 C22 C21 C29 #7 40 37 37 37 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 ------------------------------------------------------------------------------------------------------ C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C23 C24 #2 C25 #3 H25 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.002 0.000 0.000 1.300 0.000 C23 C28 #6 C27 #5 C26 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C23 C28 #6 C27 #5 H27 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C23 N1 #11 C22 #14 C29 37 40 37 37 0 179.999 0.000 0.000 4.000 0.000 C23 N1 #11 C22 #14 C21 37 40 37 37 0 -0.004 0.000 0.000 4.000 0.000 C24 C23 #1 C28 #6 C27 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C24 C23 #1 C28 #6 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C24 C23 #1 N1 #11 C22 37 37 40 37 0 0.006 0.000 0.000 4.000 0.000 C24 C23 #1 N1 #11 H10 37 37 40 28 0 179.998 0.000 0.698 2.542 3.072 C24 C25 #3 C26 #4 C27 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C24 C25 #3 C26 #4 H26 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C24 S1 #12 C21 #13 C32 37 15 37 37 0 -180.000 0.000 0.000 1.300 0.000 C24 S1 #12 C21 #13 C22 37 15 37 37 0 0.000 0.000 0.000 1.300 0.000 C25 C24 #2 C23 #1 C28 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C25 C24 #2 C23 #1 N1 37 37 37 40 0 179.997 0.000 0.000 7.000 0.000 C25 C24 #2 S1 #12 C21 37 37 15 37 0 -180.000 0.000 0.000 1.300 0.000 C25 C26 #4 C27 #5 C28 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C25 C26 #4 C27 #5 H27 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.997 0.000 0.000 7.000 0.000 C26 C27 #5 C28 #6 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C27 C28 #6 C23 #1 N1 37 37 37 40 0 -180.000 0.000 0.000 7.000 0.000 C28 C23 #1 C24 #2 S1 37 37 37 15 0 -179.999 0.000 0.000 7.000 0.000 C28 C23 #1 N1 #11 C22 37 37 40 37 0 180.000 0.000 0.000 4.000 0.000 C28 C23 #1 N1 #11 H10 37 37 40 28 0 -0.008 3.770 0.698 2.542 3.072 C28 C27 #5 C26 #4 H26 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C29 C30 #8 C31 #9 H31 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C29 C22 #14 N1 #11 H10 37 37 40 28 0 0.007 3.770 0.698 2.542 3.072 C29 C22 #14 C21 #13 C32 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C29 C22 #14 C21 #13 S1 37 37 37 15 0 179.999 0.000 0.000 7.000 0.000 C30 C29 #7 C22 #14 N1 37 37 37 40 0 -179.999 0.000 0.000 7.000 0.000 C30 C29 #7 C22 #14 C21 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C30 C31 #9 C32 #10 C21 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C30 C31 #9 C32 #10 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C31 C30 #8 C29 #7 C22 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C31 C32 #10 C21 #13 S1 37 37 37 15 0 180.000 0.000 0.000 7.000 0.000 C31 C32 #10 C21 #13 C22 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C32 C31 #9 C30 #8 H30 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C32 C21 #13 C22 #14 N1 37 37 37 40 0 -180.000 0.000 0.000 7.000 0.000 N1 C23 #1 C24 #2 S1 40 37 37 15 0 -0.005 0.000 0.000 7.000 0.000 N1 C23 #1 C28 #6 H1 40 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N1 C22 #14 C29 #7 H29 40 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 N1 C22 #14 C21 #13 S1 40 37 37 15 0 0.001 0.000 0.000 7.000 0.000 S1 C24 #2 C25 #3 H25 15 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 S1 C21 #13 C32 #10 H2 15 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C21 C32 #10 C31 #9 H31 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C21 C22 #14 C29 #7 H29 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C21 C22 #14 N1 #11 H10 37 37 40 28 0 -179.996 0.000 0.698 2.542 3.072 C22 C29 #7 C30 #8 H30 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C22 C21 #13 C32 #10 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.5400 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.210 31.224 57.651 -26.427 4.986 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C26 #4 C23 #1 2.813 3.713 5.489 -1.776 -1.305 4.193 0.068 C27 #5 C24 #2 2.802 3.857 5.678 -1.820 -1.329 4.193 0.068 C28 #6 C25 #3 2.779 4.181 6.101 -1.919 1.981 4.193 0.068 C29 #7 C23 #1 3.756 -0.011 0.267 -0.278 -0.982 4.193 0.068 C29 #7 C24 #2 4.397 -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 4.401 -0.062 0.036 -0.099 -1.119 4.193 0.068 C32 #10 C24 #2 4.115 -0.067 0.086 -0.153 -0.910 4.193 0.068 C32 #10 C29 #7 2.779 4.182 6.101 -1.919 1.981 4.193 0.068 N1 #11 C25 #3 3.730 -0.041 0.194 -0.234 5.930 4.055 0.068 N1 #11 C26 #4 4.217 -0.064 0.041 -0.105 7.005 4.055 0.068 N1 #11 C27 #5 3.707 -0.035 0.209 -0.244 5.966 4.055 0.068 N1 #11 C30 #8 3.707 -0.035 0.209 -0.244 5.966 4.055 0.068 N1 #11 C31 #9 4.217 -0.064 0.041 -0.105 7.005 4.055 0.068 N1 #11 C32 #10 3.730 -0.040 0.194 -0.234 5.930 4.055 0.068 S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134 S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134 S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134 S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134 S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134 S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134 S1 #12 N1 #11 3.136 1.905 3.531 -1.626 9.520 4.162 0.130 C21 #13 C23 #1 3.000 1.883 3.064 -1.181 0.829 4.193 0.068 C21 #13 C25 #3 4.116 -0.067 0.086 -0.153 -0.910 4.193 0.068 C21 #13 C28 #6 4.397 -0.063 0.037 -0.099 -1.137 4.193 0.068 C21 #13 C30 #8 2.802 3.859 5.680 -1.821 -1.329 4.193 0.068 C22 #14 C24 #2 3.000 1.884 3.065 -1.182 0.829 4.193 0.068 C22 #14 C25 #3 4.401 -0.062 0.036 -0.099 -1.119 4.193 0.068 C22 #14 C28 #6 3.756 -0.011 0.267 -0.278 -0.982 4.193 0.068 C22 #14 C31 #9 2.813 3.713 5.489 -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 -1.629 3.793 0.025 H25 #15 C28 #6 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H25 #15 S1 #12 2.849 1.056 1.768 -0.711 -2.616 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 -0.144 2.227 2.970 0.022 H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.077 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 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.214 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 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H29 #18 N1 #11 2.648 0.521 0.927 -0.406 -8.308 3.563 0.030 H29 #18 C21 #13 3.409 -0.006 0.093 -0.098 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 1.077 3.793 0.025 H30 #19 H29 #18 2.462 0.064 0.210 -0.146 2.231 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 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H10 #21 C24 #2 3.340 -0.031 0.040 -0.071 2.983 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 0.881 -0.400 -5.736 3.403 0.031 H10 #21 C21 #13 3.340 -0.031 0.040 -0.071 2.983 3.403 0.031 H10 #21 H29 #18 2.345 0.046 0.178 -0.132 8.320 2.792 0.021 H1 #22 C24 #2 3.409 -0.006 0.093 -0.098 1.096 3.793 0.025 H1 #22 C25 #3 3.866 -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 2.648 0.521 0.927 -0.406 -8.308 3.563 0.030 H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.214 3.793 0.025 H1 #22 H27 #17 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H1 #22 H10 #21 2.345 0.046 0.178 -0.132 8.320 2.792 0.021 H2 #23 C29 #7 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H2 #23 S1 #12 2.849 1.056 1.768 -0.711 -2.616 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: BODKOU : SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 9909908381 MOL halgren O E = 24.7870 G = 7.89E-07 MMFF94S 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) 24.78704 Bond Stretching 1.99382 Angle Bending 14.25926 Out-of-Plane Bending 0.19089 Stretch-Bend 0.46725 Bond Torsion Rotatable Bonds -0.36467 Ring Bonds 3.86082 Total Torsion 3.49615 Nonbonded vdW Repulsion 35.54788 vdW Attraction -26.83247 Net vdW 8.71540 Electrostatic -4.33573 RMS gradient = 2.81E-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 ---------------------------------------------------------------------------------------- C10 #1 S11 #2 1 15 0 1.802 1.805 -0.003 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 1.733 1.748 -0.015 0.061 3.536 C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.010 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 0.060 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 0.175 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 1.097 1.093 0.004 0.004 4.766 N26 #17 C27 #18 66 63 0 1.308 1.313 -0.005 0.017 8.326 N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.254 4.456 C27 #18 S28 #19 63 44 0 1.714 1.717 -0.003 0.003 3.589 C27 #18 N30 #21 63 40 0 1.336 1.348 -0.012 0.075 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 1.012 1.018 -0.006 0.019 6.576 N30 #21 H25 #34 40 28 0 1.010 1.018 -0.008 0.032 6.576 N18 #22 C19 #23 10 3 0 1.368 1.369 -0.001 0.000 5.829 N18 #22 H16 #28 10 28 0 1.011 1.015 -0.004 0.008 6.663 N18 #22 H17 #29 10 28 0 1.021 1.015 0.006 0.018 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 0.468 4.418 C21 #25 N22 #26 3 9 0 1.305 1.290 0.015 0.161 10.077 C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.418 5.288 N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491 O23 #27 C24 #35 6 1 0 1.423 1.418 0.005 0.010 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 = 1.9938 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 110.791 109.609 1.182 0.018 0.576 S11 C10 #1 H9 15 1 5 0 110.826 109.609 1.217 0.019 0.576 S11 C10 #1 H10 15 1 5 0 109.146 109.609 -0.463 0.003 0.576 H8 C10 #1 H9 5 1 5 0 109.486 108.836 0.650 0.005 0.516 H8 C10 #1 H10 5 1 5 0 108.289 108.836 -0.547 0.003 0.516 H9 C10 #1 H10 5 1 5 0 108.228 108.836 -0.608 0.004 0.516 C10 S11 #2 C12 1 15 3 0 99.949 97.326 2.623 0.196 1.325 S11 C12 #3 S13 15 3 15 0 118.189 115.620 2.569 0.158 1.109 S11 C12 #3 N16 15 3 9 0 124.081 119.679 4.402 0.427 1.036 S13 C12 #3 N16 15 3 9 0 117.676 119.679 -2.003 0.092 1.036 C12 S13 #4 C14 3 15 1 0 88.541 97.326 -8.785 2.379 1.325 S13 C14 #5 N15 15 1 8 0 105.465 112.356 -6.891 1.222 1.120 S13 C14 #5 C17 15 1 1 0 111.368 107.397 3.971 0.250 0.743 S13 C14 #5 H1 15 1 5 0 108.349 109.609 -1.260 0.020 0.576 N15 C14 #5 C17 8 1 1 0 110.666 108.290 2.376 0.095 0.777 N15 C14 #5 H1 8 1 5 0 109.993 110.297 -0.304 0.001 0.653 C17 C14 #5 H1 1 1 5 0 110.843 110.549 0.294 0.001 0.636 C14 N15 #6 N16 1 8 9 0 115.589 114.240 1.349 0.047 1.182 C14 N15 #6 H2 1 8 23 0 111.430 109.062 2.368 0.092 0.763 N16 N15 #6 H2 9 8 23 0 112.266 108.864 3.402 0.206 0.832 C12 N16 #7 N15 3 9 8 0 111.016 108.822 2.194 0.144 1.386 C14 C17 #8 H13 1 1 5 0 111.096 110.549 0.547 0.004 0.636 C14 C17 #8 H14 1 1 5 0 110.529 110.549 -0.020 0.000 0.636 C14 C17 #8 H15 1 1 5 0 112.164 110.549 1.615 0.036 0.636 H13 C17 #8 H14 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 H13 C17 #8 H15 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 H14 C17 #8 H15 5 1 5 0 107.431 108.836 -1.405 0.023 0.516 C27 N26 #17 C25 63 66 64 0 110.918 103.779 7.139 1.280 1.206 N26 C27 #18 S28 66 63 44 0 115.345 114.516 0.829 0.013 0.854 N26 C27 #18 N30 66 63 40 0 123.121 130.926 -7.805 1.324 0.940 S28 C27 #18 N30 44 63 40 0 121.533 125.881 -4.348 0.403 0.943 C27 S28 #19 C29 63 44 63 0 89.739 88.495 1.244 0.066 1.962 S28 C29 #20 C25 44 63 64 0 110.500 108.480 2.020 0.075 0.853 S28 C29 #20 H3 44 63 5 0 120.482 126.141 -5.659 0.287 0.393 C25 C29 #20 H3 64 63 5 0 129.013 131.721 -2.708 0.095 0.577 C27 N30 #21 H24 63 40 28 0 119.381 116.188 3.193 0.146 0.670 C27 N30 #21 H25 63 40 28 0 122.497 116.188 6.309 0.559 0.670 H24 N30 #21 H25 28 40 28 0 118.106 109.160 8.946 0.921 0.560 C19 N18 #22 H16 3 10 28 0 121.297 120.277 1.020 0.013 0.575 C19 N18 #22 H17 3 10 28 0 118.914 120.277 -1.363 0.024 0.575 H16 N18 #22 H17 28 10 28 0 118.968 115.630 3.338 0.104 0.435 N18 C19 #23 O20 10 3 7 0 123.589 127.152 -3.563 0.259 0.907 N18 C19 #23 C21 10 3 3 1 115.281 110.421 4.860 0.565 1.129 O20 C19 #23 C21 7 3 3 1 121.074 117.024 4.050 0.321 0.919 C19 C21 #25 N22 3 3 9 1 122.387 115.704 6.683 0.980 1.050 C19 C21 #25 C25 3 3 64 2 119.779 118.840 0.939 0.017 0.880 N22 C21 #25 C25 9 3 64 1 117.819 117.060 0.759 0.013 1.053 C21 N22 #26 O23 3 9 6 0 112.403 106.872 5.531 1.018 1.579 N22 O23 #27 C24 9 6 1 0 108.209 106.496 1.713 0.103 1.628 O23 C24 #35 H18 6 1 5 0 110.245 108.577 1.668 0.047 0.781 O23 C24 #35 H19 6 1 5 0 110.253 108.577 1.676 0.048 0.781 O23 C24 #35 H20 6 1 5 0 108.397 108.577 -0.180 0.001 0.781 H18 C24 #35 H19 5 1 5 0 110.236 108.836 1.400 0.022 0.516 H18 C24 #35 H20 5 1 5 0 108.831 108.836 -0.005 0.000 0.516 H19 C24 #35 H20 5 1 5 0 108.830 108.836 -0.006 0.000 0.516 N26 C25 #36 C29 66 64 63 0 113.496 111.621 1.875 0.079 1.038 N26 C25 #36 C21 66 64 3 1 121.475 121.821 -0.346 0.003 0.949 C29 C25 #36 C21 63 64 3 1 125.027 124.890 0.137 0.000 0.828 TOTAL ANGLE STRAIN ENERGY = 14.2593 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 110.791 1.182 -0.003 -0.002 0.255 H8 C10 #1 S11 5 1 15 0 110.791 1.182 0.000 0.000 0.018 S11 C10 #1 H9 15 1 5 0 110.826 1.217 -0.003 -0.002 0.255 H9 C10 #1 S11 5 1 15 0 110.826 1.217 0.000 0.000 0.018 S11 C10 #1 H10 15 1 5 0 109.146 -0.463 -0.003 0.001 0.255 H10 C10 #1 S11 5 1 15 0 109.146 -0.463 0.000 0.000 0.018 H8 C10 #1 H9 5 1 5 0 109.486 0.650 0.000 0.000 0.115 H9 C10 #1 H8 5 1 5 0 109.486 0.650 0.000 0.000 0.115 H8 C10 #1 H10 5 1 5 0 108.289 -0.547 0.000 0.000 0.115 H10 C10 #1 H8 5 1 5 0 108.289 -0.547 0.000 0.000 0.115 H9 C10 #1 H10 5 1 5 0 108.228 -0.608 0.000 0.000 0.115 H10 C10 #1 H9 5 1 5 0 108.228 -0.608 0.000 0.000 0.115 C10 S11 #2 C12 1 15 3 0 99.949 2.623 -0.003 -0.005 0.300 C12 S11 #2 C10 3 15 1 0 99.949 2.623 -0.015 -0.030 0.300 S11 C12 #3 S13 15 3 15 0 118.189 2.569 -0.015 -0.049 0.500 S13 C12 #3 S11 15 3 15 0 118.189 2.569 -0.006 -0.020 0.500 S11 C12 #3 N16 15 3 9 0 124.081 4.402 -0.015 -0.085 0.500 N16 C12 #3 S11 9 3 15 0 124.081 4.402 0.011 0.037 0.300 S13 C12 #3 N16 15 3 9 0 117.676 -2.003 -0.006 0.015 0.500 N16 C12 #3 S13 9 3 15 0 117.676 -2.003 0.011 -0.017 0.300 C12 S13 #4 C14 3 15 1 0 88.541 -8.785 -0.006 0.041 0.300 C14 S13 #4 C12 1 15 3 0 88.541 -8.785 0.007 -0.044 0.300 S13 C14 #5 N15 15 1 8 0 105.465 -6.891 0.007 -0.057 0.500 N15 C14 #5 S13 8 1 15 0 105.465 -6.891 0.013 -0.067 0.300 S13 C14 #5 C17 15 1 1 0 111.368 3.971 0.007 0.014 0.217 C17 C14 #5 S13 1 1 15 0 111.368 3.971 0.011 0.015 0.139 S13 C14 #5 H1 15 1 5 0 108.349 -1.260 0.007 -0.005 0.255 H1 C14 #5 S13 5 1 15 0 108.349 -1.260 0.002 0.000 0.018 N15 C14 #5 C17 8 1 1 0 110.666 2.376 0.013 0.022 0.282 C17 C14 #5 N15 1 1 8 0 110.666 2.376 0.011 0.009 0.136 N15 C14 #5 H1 8 1 5 0 109.993 -0.304 0.013 -0.004 0.358 H1 C14 #5 N15 5 1 8 0 109.993 -0.304 0.002 0.000 0.027 C17 C14 #5 H1 1 1 5 0 110.843 0.294 0.011 0.002 0.227 H1 C14 #5 C17 5 1 1 0 110.843 0.294 0.002 0.000 0.070 C14 N15 #6 N16 1 8 9 0 115.589 1.349 0.013 0.013 0.300 N16 N15 #6 C14 9 8 1 0 115.589 1.349 0.024 0.024 0.300 C14 N15 #6 H2 1 8 23 0 111.430 2.368 0.013 0.024 0.309 H2 N15 #6 C14 23 8 1 0 111.430 2.368 0.003 0.002 0.135 N16 N15 #6 H2 9 8 23 0 112.266 3.402 0.024 0.061 0.300 H2 N15 #6 N16 23 8 9 0 112.266 3.402 0.003 0.002 0.100 C12 N16 #7 N15 3 9 8 0 111.016 2.194 0.011 0.018 0.300 N15 N16 #7 C12 8 9 3 0 111.016 2.194 0.024 0.039 0.300 C14 C17 #8 H13 1 1 5 0 111.096 0.547 0.011 0.003 0.227 H13 C17 #8 C14 5 1 1 0 111.096 0.547 0.003 0.000 0.070 C14 C17 #8 H14 1 1 5 0 110.529 -0.020 0.011 0.000 0.227 H14 C17 #8 C14 5 1 1 0 110.529 -0.020 0.003 0.000 0.070 C14 C17 #8 H15 1 1 5 0 112.164 1.615 0.011 0.010 0.227 H15 C17 #8 C14 5 1 1 0 112.164 1.615 0.004 0.001 0.070 H13 C17 #8 H14 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H14 C17 #8 H13 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H13 C17 #8 H15 5 1 5 0 108.062 -0.774 0.003 -0.001 0.115 H15 C17 #8 H13 5 1 5 0 108.062 -0.774 0.004 -0.001 0.115 H14 C17 #8 H15 5 1 5 0 107.431 -1.405 0.003 -0.001 0.115 H15 C17 #8 H14 5 1 5 0 107.431 -1.405 0.004 -0.001 0.115 C27 N26 #17 C25 63 66 64 0 110.918 7.139 -0.005 -0.020 0.213 C25 N26 #17 C27 64 66 63 0 110.918 7.139 0.029 -0.090 -0.173 N26 C27 #18 S28 66 63 44 0 115.345 0.829 -0.005 -0.004 0.365 S28 C27 #18 N26 44 63 66 0 115.345 0.829 -0.003 -0.004 0.542 N26 C27 #18 N30 66 63 40 0 123.121 -7.805 -0.005 0.031 0.300 N30 C27 #18 N26 40 63 66 0 123.121 -7.805 -0.012 0.072 0.300 S28 C27 #18 N30 44 63 40 0 121.533 -4.348 -0.003 0.018 0.500 N30 C27 #18 S28 40 63 44 0 121.533 -4.348 -0.012 0.040 0.300 C27 S28 #19 C29 63 44 63 0 89.739 1.244 -0.003 -0.006 0.591 C29 S28 #19 C27 63 44 63 0 89.739 1.244 -0.004 -0.007 0.591 S28 C29 #20 C25 44 63 64 0 110.500 2.020 -0.004 -0.012 0.581 C25 C29 #20 S28 64 63 44 0 110.500 2.020 0.008 0.017 0.426 S28 C29 #20 H3 44 63 5 0 120.482 -5.659 -0.004 0.025 0.446 H3 C29 #20 S28 5 63 44 0 120.482 -5.659 0.001 0.000 -0.015 C25 C29 #20 H3 64 63 5 0 129.013 -2.708 0.008 -0.019 0.370 H3 C29 #20 C25 5 63 64 0 129.013 -2.708 0.001 0.000 0.055 C27 N30 #21 H24 63 40 28 0 119.381 3.193 -0.012 -0.030 0.300 H24 N30 #21 C27 28 40 63 0 119.381 3.193 -0.006 -0.005 0.100 C27 N30 #21 H25 63 40 28 0 122.497 6.309 -0.012 -0.058 0.300 H25 N30 #21 C27 28 40 63 0 122.497 6.309 -0.008 -0.013 0.100 H24 N30 #21 H25 28 40 28 0 118.106 8.946 -0.006 -0.013 0.094 H25 N30 #21 H24 28 40 28 0 118.106 8.946 -0.008 -0.017 0.094 C19 N18 #22 H16 3 10 28 0 121.297 1.020 -0.001 0.000 0.137 H16 N18 #22 C19 28 10 3 0 121.297 1.020 -0.004 -0.001 0.066 C19 N18 #22 H17 3 10 28 0 118.914 -1.363 -0.001 0.000 0.137 H17 N18 #22 C19 28 10 3 0 118.914 -1.363 0.006 -0.001 0.066 H16 N18 #22 H17 28 10 28 0 118.968 3.338 -0.004 -0.003 0.081 H17 N18 #22 H16 28 10 28 0 118.968 3.338 0.006 0.004 0.081 N18 C19 #23 O20 10 3 7 0 123.589 -3.563 -0.001 0.002 0.353 O20 C19 #23 N18 7 3 10 0 123.589 -3.563 -0.001 0.005 0.771 N18 C19 #23 C21 10 3 3 1 115.281 4.860 -0.001 -0.002 0.300 C21 C19 #23 N18 3 3 10 1 115.281 4.860 0.040 0.146 0.300 O20 C19 #23 C21 7 3 3 1 121.074 4.050 -0.001 -0.007 0.866 C21 C19 #23 O20 3 3 7 1 121.074 4.050 0.040 -0.038 -0.093 C19 C21 #25 N22 3 3 9 1 122.387 6.683 0.040 0.201 0.300 N22 C21 #25 C19 9 3 3 1 122.387 6.683 0.015 0.076 0.300 C19 C21 #25 C25 3 3 64 3 119.779 0.939 0.040 0.028 0.300 C25 C21 #25 C19 64 3 3 3 119.779 0.939 0.034 0.024 0.300 N22 C21 #25 C25 9 3 64 2 117.819 0.759 0.015 0.009 0.300 C25 C21 #25 N22 64 3 9 2 117.819 0.759 0.034 0.020 0.300 C21 N22 #26 O23 3 9 6 0 112.403 5.531 0.015 0.063 0.300 O23 N22 #26 C21 6 9 3 0 112.403 5.531 0.008 0.033 0.300 N22 O23 #27 C24 9 6 1 0 108.209 1.713 0.008 0.010 0.300 C24 O23 #27 N22 1 6 9 0 108.209 1.713 0.005 0.007 0.300 O23 C24 #35 H18 6 1 5 0 110.245 1.668 0.005 0.010 0.436 H18 C24 #35 O23 5 1 6 0 110.245 1.668 0.001 0.000 0.013 O23 C24 #35 H19 6 1 5 0 110.253 1.676 0.005 0.010 0.436 H19 C24 #35 O23 5 1 6 0 110.253 1.676 0.001 0.000 0.013 O23 C24 #35 H20 6 1 5 0 108.397 -0.180 0.005 -0.001 0.436 H20 C24 #35 O23 5 1 6 0 108.397 -0.180 0.000 0.000 0.013 H18 C24 #35 H19 5 1 5 0 110.236 1.400 0.001 0.001 0.115 H19 C24 #35 H18 5 1 5 0 110.236 1.400 0.001 0.001 0.115 H18 C24 #35 H20 5 1 5 0 108.831 -0.005 0.001 0.000 0.115 H20 C24 #35 H18 5 1 5 0 108.831 -0.005 0.000 0.000 0.115 H19 C24 #35 H20 5 1 5 0 108.830 -0.006 0.001 0.000 0.115 H20 C24 #35 H19 5 1 5 0 108.830 -0.006 0.000 0.000 0.115 N26 C25 #36 C29 66 64 63 0 113.496 1.875 0.029 0.011 0.078 C29 C25 #36 N26 63 64 66 0 113.496 1.875 0.008 0.006 0.171 N26 C25 #36 C21 66 64 3 1 121.475 -0.346 0.029 -0.008 0.300 C21 C25 #36 N26 3 64 66 1 121.475 -0.346 0.034 -0.009 0.300 C29 C25 #36 C21 63 64 3 1 125.027 0.137 0.008 0.001 0.300 C21 C25 #36 C29 3 64 63 1 125.027 0.137 0.034 0.004 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4673 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.268 0.015 0.130 S11 C12 N16 S13 #4 15 3 9 15 2.414 0.017 0.130 S13 C12 N16 S11 #2 15 3 9 15 -2.257 0.015 0.130 C14 N15 N16 H2 #16 1 8 9 23 45.711 0.000 0.000 C14 N15 H2 N16 #7 1 8 23 9 -43.913 0.000 0.000 N16 N15 H2 C14 #5 9 8 23 1 44.237 0.000 0.000 N26 C27 S28 N30 #21 66 63 44 40 0.127 0.000 0.050 N26 C27 N30 S28 #19 66 63 40 44 -0.137 0.000 0.050 S28 C27 N30 N26 #17 44 63 40 66 0.135 0.000 0.050 S28 C29 C25 H3 #37 44 63 64 5 -0.660 0.000 0.014 S28 C29 H3 C25 #36 44 63 5 64 0.718 0.000 0.014 C25 C29 H3 S28 #19 64 63 5 44 -0.796 0.000 0.014 C27 N30 H24 H25 #34 63 40 28 28 1.276 0.001 0.030 C27 N30 H25 H24 #33 63 40 28 28 -1.319 0.001 0.030 H24 N30 H25 C27 #18 28 40 28 63 1.261 0.001 0.030 C19 N18 H16 H17 #29 3 10 28 28 -9.167 0.028 0.015 C19 N18 H17 H16 #28 3 10 28 28 8.946 0.026 0.015 H16 N18 H17 C19 #23 28 10 28 3 -8.951 0.026 0.015 N18 C19 O20 C21 #25 10 3 7 3 2.444 0.017 0.130 N18 C19 C21 O20 #24 10 3 3 7 -2.252 0.014 0.130 O20 C19 C21 N18 #22 7 3 3 10 2.377 0.016 0.130 C19 C21 N22 C25 #36 3 3 9 64 -1.260 0.005 0.130 C19 C21 C25 N22 #26 3 3 64 9 1.226 0.004 0.130 N22 C21 C25 C19 #23 9 3 64 3 -1.204 0.004 0.130 N26 C25 C29 C21 #25 66 64 63 3 -0.400 0.000 0.040 N26 C25 C21 C29 #20 66 64 3 63 0.430 0.000 0.040 C29 C25 C21 N26 #17 63 64 3 66 -0.448 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1909 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 158.895 0.185 0.000 1.423 0.000 C10 S11 #2 C12 #3 N16 1 15 3 9 0 -23.844 0.233 0.000 1.423 0.000 S11 C12 #3 S13 #4 C14 15 3 15 1 0 173.365 0.019 0.000 1.423 0.000 S11 C12 #3 N16 #7 N15 15 3 9 8 0 179.145 0.004 0.000 16.000 0.000 C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.440 0.002 0.000 0.000 0.400 C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.307 0.005 0.000 0.000 0.400 C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.594 0.003 0.000 0.000 0.400 C12 S13 #4 C14 #5 N15 3 15 1 8 5 9.549 0.315 0.000 0.000 0.336 C12 S13 #4 C14 #5 C17 3 15 1 1 0 129.645 0.375 0.000 0.000 0.400 C12 S13 #4 C14 #5 H1 3 15 1 5 0 -108.195 0.363 0.000 0.000 0.400 C12 N16 #7 N15 #6 C14 3 9 8 1 5 12.003 0.156 0.000 3.600 0.000 C12 N16 #7 N15 #6 H2 3 9 8 23 0 141.335 1.405 0.000 3.600 0.000 S13 C12 #3 N16 #7 N15 15 3 9 8 0 -3.581 0.062 0.000 16.000 0.000 S13 C14 #5 N15 #6 N16 15 1 8 9 5 -14.266 0.257 0.000 0.000 0.297 S13 C14 #5 N15 #6 H2 15 1 8 23 0 -144.003 0.224 0.000 -0.300 0.500 S13 C14 #5 C17 #8 H13 15 1 1 5 0 61.947 0.339 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.980 0.000 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H15 15 1 1 5 0 -59.117 0.390 1.142 -0.644 0.367 C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.073 0.007 0.000 1.423 0.000 N15 C14 #5 C17 #8 H13 8 1 1 5 0 178.922 0.000 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H14 8 1 1 5 0 -62.005 -1.509 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H15 8 1 1 5 0 57.858 -1.454 -0.744 -1.235 0.337 N16 N15 #6 C14 #5 C17 9 8 1 1 0 -134.823 0.277 0.000 -0.300 0.500 N16 N15 #6 C14 #5 H1 9 8 1 5 0 102.365 0.115 0.000 -0.300 0.500 C17 C14 #5 N15 #6 H2 1 1 8 23 0 95.440 0.306 -0.428 0.323 0.280 H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.761 -0.797 0.284 -1.386 0.314 H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.311 -0.834 0.284 -1.386 0.314 H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.825 0.000 0.284 -1.386 0.314 H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.372 -0.034 -0.152 -0.440 0.357 N26 C27 #18 S28 #19 C29 66 63 44 63 0 0.295 0.000 0.000 7.000 0.000 N26 C27 #18 N30 #21 H24 66 63 40 28 0 -0.819 0.001 0.000 3.600 0.000 N26 C27 #18 N30 #21 H25 66 63 40 28 0 -179.306 0.001 0.000 3.600 0.000 N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.216 0.000 0.000 7.000 0.000 N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.366 0.001 0.000 7.000 0.000 N26 C25 #36 C21 #25 C19 66 64 3 3 1 -172.055 0.048 0.000 2.500 0.000 N26 C25 #36 C21 #25 N22 66 64 3 9 1 6.558 0.033 0.000 2.500 0.000 C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.433 0.000 0.000 7.000 0.000 C27 N26 #17 C25 #36 C21 63 66 64 3 0 179.965 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.032 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.202 0.001 0.000 7.000 0.000 S28 C27 #18 N26 #17 C25 44 63 66 64 0 -0.464 0.000 0.000 7.000 0.000 S28 C27 #18 N30 #21 H24 44 63 40 28 0 179.342 0.000 0.000 3.600 0.000 S28 C27 #18 N30 #21 H25 44 63 40 28 0 0.855 0.001 0.000 3.600 0.000 S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.728 0.000 0.000 7.000 0.000 C29 S28 #19 C27 #18 N30 63 44 63 40 0 -179.854 0.000 0.000 7.000 0.000 C29 C25 #36 C21 #25 C19 63 64 3 3 1 7.420 0.042 0.000 2.500 0.000 C29 C25 #36 C21 #25 N22 63 64 3 9 1 -173.967 0.028 0.000 2.500 0.000 N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.688 0.000 0.000 7.000 0.000 N18 C19 #23 C21 #25 N22 10 3 3 9 1 -60.701 0.456 0.000 0.600 0.000 N18 C19 #23 C21 #25 C25 10 3 3 64 1 117.846 0.469 0.000 0.600 0.000 C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.592 0.033 0.000 16.000 0.000 O20 C19 #23 N18 #22 H16 7 3 10 28 0 -174.153 0.046 1.168 4.857 -0.341 O20 C19 #23 N18 #22 H17 7 3 10 28 0 -4.639 0.862 1.168 4.857 -0.341 O20 C19 #23 C21 #25 N22 7 3 3 9 1 121.928 0.432 0.000 0.600 0.000 O20 C19 #23 C21 #25 C25 7 3 3 64 1 -59.524 0.446 0.000 0.600 0.000 C21 C19 #23 N18 #22 H16 3 3 10 28 2 8.550 0.133 0.000 6.000 0.000 C21 C19 #23 N18 #22 H17 3 3 10 28 2 178.065 0.007 0.000 6.000 0.000 C21 N22 #26 O23 #27 C24 3 9 6 1 0 -174.436 0.034 0.000 3.600 0.000 C21 C25 #36 C29 #20 H3 3 64 63 5 0 1.122 0.003 0.000 7.000 0.000 N22 O23 #27 C24 #35 H18 9 6 1 5 0 -60.991 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H19 9 6 1 5 0 60.950 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H20 9 6 1 5 0 179.981 0.000 0.000 0.000 0.200 O23 N22 #26 C21 #25 C25 6 9 3 64 0 178.833 0.007 0.000 16.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.4961 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.015 8.715 35.548 -26.832 -4.336 -0.365 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S13 #4 C10 #1 4.337 -0.122 0.080 -0.201 -4.844 4.180 0.128 C14 #5 S11 #2 4.175 -0.128 0.130 -0.258 -10.936 4.180 0.128 N15 #6 C10 #1 4.249 -0.061 0.030 -0.091 -10.250 3.984 0.070 N15 #6 S11 #2 3.869 -0.077 0.393 -0.470 13.603 4.215 0.134 N16 #7 C10 #1 2.916 1.003 1.865 -0.862 -9.714 3.867 0.069 C17 #8 C12 #3 3.682 -0.049 0.170 -0.218 0.000 3.961 0.068 C17 #8 N16 #7 3.565 -0.043 0.192 -0.235 0.000 3.867 0.069 H8 #9 C12 #3 2.877 0.193 0.443 -0.249 0.000 3.633 0.027 H8 #9 S13 #4 4.404 -0.032 0.010 -0.042 0.000 3.929 0.044 H8 #9 N16 #7 2.928 0.069 0.264 -0.195 0.000 3.489 0.031 H9 #10 C12 #3 2.941 0.133 0.349 -0.217 0.000 3.633 0.027 H9 #10 N16 #7 2.752 0.234 0.524 -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 2.982 0.592 1.124 -0.532 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 2.732 0.470 0.843 -0.372 0.000 3.667 0.028 H15 #14 C12 #3 3.712 -0.027 0.021 -0.048 0.000 3.633 0.027 H15 #14 S13 #4 2.973 0.615 1.157 -0.541 0.000 3.929 0.044 H15 #14 N15 #6 2.725 0.487 0.865 -0.379 0.000 3.667 0.028 H15 #14 N16 #7 3.632 -0.029 0.019 -0.048 0.000 3.489 0.031 H1 #15 C12 #3 3.115 0.032 0.182 -0.149 0.000 3.633 0.027 H1 #15 N16 #7 3.002 0.032 0.198 -0.166 0.000 3.489 0.031 H1 #15 H13 #12 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H1 #15 H14 #13 2.513 0.038 0.166 -0.128 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 2.969 -0.013 0.113 -0.126 0.000 3.276 0.033 H2 #16 H14 #13 2.899 -0.020 0.013 -0.033 0.000 2.792 0.021 H2 #16 H1 #15 2.262 0.100 0.266 -0.166 0.000 2.792 0.021 C29 #20 H8 #9 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025 N30 #21 C29 #20 3.730 -0.040 0.194 -0.234 6.407 4.055 0.068 N18 #22 C10 #1 4.130 -0.063 0.035 -0.098 -14.616 3.914 0.070 N18 #22 S11 #2 4.660 -0.094 0.030 -0.124 20.927 4.162 0.130 N18 #22 C12 #3 3.679 -0.053 0.164 -0.217 -52.154 3.938 0.070 N18 #22 S13 #4 4.475 -0.111 0.051 -0.162 21.779 4.162 0.130 N18 #22 C14 #5 4.024 -0.068 0.049 -0.116 -32.600 3.914 0.070 N18 #22 N15 #6 3.057 0.757 1.528 -0.771 49.342 3.962 0.072 N18 #22 N16 #7 3.029 0.541 1.212 -0.671 43.392 3.841 0.072 N18 #22 C17 #8 4.083 -0.065 0.041 -0.106 0.000 3.914 0.070 N18 #22 H8 #9 3.271 -0.017 0.087 -0.104 0.000 3.563 0.030 N18 #22 H15 #14 3.408 -0.027 0.052 -0.079 0.000 3.563 0.030 N18 #22 C29 #20 4.030 -0.068 0.073 -0.141 7.162 4.055 0.068 C19 #23 C10 #1 4.249 -0.058 0.027 -0.086 11.193 3.961 0.068 C19 #23 S11 #2 4.651 -0.098 0.034 -0.132 -16.509 4.198 0.129 C19 #23 C12 #3 3.949 -0.068 0.076 -0.144 38.296 3.984 0.068 C19 #23 S13 #4 4.545 -0.108 0.046 -0.154 -16.889 4.198 0.129 C19 #23 C14 #5 4.535 -0.044 0.012 -0.056 22.816 3.961 0.068 C19 #23 N15 #6 3.899 -0.068 0.099 -0.167 -30.569 4.006 0.070 C19 #23 N16 #7 3.735 -0.064 0.116 -0.181 -27.805 3.892 0.069 C19 #23 C17 #8 4.439 -0.049 0.015 -0.064 0.000 3.961 0.068 C19 #23 H8 #9 3.269 -0.007 0.103 -0.109 0.000 3.633 0.027 C19 #23 H15 #14 3.546 -0.027 0.037 -0.064 0.000 3.633 0.027 C19 #23 N26 #17 3.879 -0.066 0.055 -0.121 -22.576 3.823 0.067 C19 #23 S28 #19 4.720 -0.092 0.028 -0.120 -3.508 4.198 0.129 C19 #23 C29 #20 3.030 1.242 2.182 -0.941 -5.604 4.095 0.067 O20 #24 C10 #1 3.842 -0.065 0.048 -0.113 -11.185 3.747 0.067 O20 #24 S11 #2 3.899 -0.107 0.177 -0.284 17.781 4.040 0.113 O20 #24 C12 #3 3.399 -0.017 0.244 -0.261 -40.175 3.776 0.066 O20 #24 S13 #4 3.846 -0.101 0.210 -0.311 18.026 4.040 0.113 O20 #24 C14 #5 4.295 -0.043 0.011 -0.054 -21.783 3.747 0.067 O20 #24 N15 #6 3.934 -0.064 0.044 -0.108 27.417 3.805 0.067 O20 #24 N16 #7 3.600 -0.071 0.087 -0.158 26.085 3.655 0.072 O20 #24 C17 #8 4.328 -0.042 0.010 -0.052 0.000 3.747 0.067 O20 #24 H8 #9 2.979 -0.015 0.120 -0.135 0.000 3.280 0.036 O20 #24 H15 #14 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036 O20 #24 S28 #19 4.823 -0.059 0.011 -0.070 3.107 4.040 0.113 O20 #24 C29 #20 3.138 0.352 0.865 -0.513 6.532 3.916 0.061 C21 #25 C27 #18 3.609 0.015 0.320 -0.305 16.860 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 2.808 0.983 1.850 -0.867 25.274 3.709 0.071 N22 #26 C27 #18 4.097 -0.065 0.051 -0.116 -18.984 4.015 0.066 N22 #26 S28 #19 4.893 -0.069 0.013 -0.082 2.757 4.127 0.126 N22 #26 C29 #20 3.668 -0.033 0.206 -0.239 3.780 4.015 0.066 N22 #26 N18 #22 3.053 0.477 1.116 -0.638 32.940 3.841 0.072 N22 #26 O20 #24 3.420 -0.056 0.166 -0.221 20.986 3.655 0.072 O23 #27 N18 #22 2.830 0.991 1.860 -0.869 20.016 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 3.569 -0.075 0.065 -0.141 11.350 3.526 0.076 H16 #28 C21 #25 2.604 0.244 0.548 -0.304 18.612 3.299 0.033 H16 #28 O23 #27 2.577 -0.018 0.011 -0.029 -10.150 2.469 0.019 H17 #29 C12 #3 2.826 0.040 0.219 -0.179 31.276 3.299 0.033 H17 #29 C14 #5 3.190 -0.032 0.046 -0.079 18.964 3.276 0.033 H17 #29 N15 #6 2.094 0.128 0.286 -0.158 -33.064 2.657 0.017 H17 #29 N16 #7 2.040 0.113 0.267 -0.154 -29.569 2.561 0.018 H17 #29 C17 #8 3.540 -0.028 0.012 -0.040 0.000 3.276 0.033 H17 #29 H2 #16 2.691 -0.021 0.015 -0.036 16.136 2.614 0.022 H17 #29 O20 #24 2.542 -0.018 0.011 -0.029 -20.265 2.443 0.019 H17 #29 C21 #25 3.392 -0.032 0.023 -0.055 14.350 3.299 0.033 H18 #30 C21 #25 3.796 -0.026 0.016 -0.041 0.000 3.633 0.027 H18 #30 N22 #26 2.554 0.660 1.128 -0.469 0.000 3.489 0.031 H19 #31 C21 #25 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027 H19 #31 N22 #26 2.554 0.660 1.129 -0.469 0.000 3.489 0.031 H20 #32 N22 #26 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031 H24 #33 N26 #17 2.556 -0.018 0.013 -0.031 -21.613 2.494 0.018 H25 #34 S28 #19 2.841 -0.029 0.024 -0.054 -2.757 2.793 0.030 C24 #35 N18 #22 4.178 -0.061 0.030 -0.091 -17.594 3.914 0.070 C24 #35 C19 #23 4.078 -0.065 0.047 -0.112 14.191 3.961 0.068 C24 #35 C21 #25 3.469 0.028 0.350 -0.322 10.623 3.961 0.068 C25 #36 N30 #21 3.509 0.055 0.403 -0.348 -8.735 4.055 0.068 C25 #36 N18 #22 3.562 0.022 0.338 -0.316 -7.788 4.055 0.068 C25 #36 O20 #24 3.114 0.401 0.939 -0.538 -6.335 3.916 0.061 C25 #36 O23 #27 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063 C25 #36 C24 #35 4.660 -0.044 0.012 -0.055 2.787 4.075 0.067 H3 #37 H8 #9 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H3 #37 N26 #17 3.374 -0.034 0.033 -0.066 -6.168 3.368 0.034 H3 #37 C27 #18 3.475 -0.013 0.074 -0.087 4.897 3.793 0.025 H3 #37 N18 #22 3.828 -0.025 0.012 -0.037 -10.276 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 2.645 0.187 0.480 -0.293 -10.536 3.280 0.036 H3 #37 C21 #25 2.929 0.143 0.365 -0.222 6.723 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BUYTIY10: 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 9909908381 MOL halgren O E = 124.4315 G = 5.06E-07 MMFF94S 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) 124.43150 Bond Stretching 2.14494 Angle Bending 38.51022 Out-of-Plane Bending 0.39769 Stretch-Bend -0.76730 Bond Torsion Rotatable Bonds 2.77592 Ring Bonds 11.60426 Total Torsion 14.38018 Nonbonded vdW Repulsion 37.58462 vdW Attraction -28.53890 Net vdW 9.04571 Electrostatic 60.72006 RMS gradient = 2.84E-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 ---------------------------------------------------------------------------------------- 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 1.387 1.377 0.010 0.047 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 1.351 1.364 -0.013 0.076 6.301 C3 #3 H3 #21 63 5 0 1.078 1.080 -0.002 0.001 5.531 N4 #4 N5 #5 39 40 0 1.367 1.367 0.000 0.000 4.101 N4 #4 C8 #8 39 63 0 1.370 1.364 0.006 0.017 6.301 N5 #5 C6 #6 40 2 0 1.390 1.370 0.020 0.177 6.110 N5 #5 C1_ #11 40 1 0 1.438 1.446 -0.008 0.023 4.922 C6 #6 C7 #7 2 2 0 1.355 1.333 0.022 0.312 9.505 C6 #6 H6 #22 2 5 0 1.083 1.083 0.000 0.000 5.170 C7 #7 C8 #8 2 63 1 1.419 1.400 0.019 0.146 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 1.541 1.508 0.033 0.308 4.258 C1_ #11 O1_ #19 1 6 0 1.438 1.418 0.020 0.144 5.047 C1_ #11 H1_ #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C2_ #12 O2_ #13 1 6 0 1.444 1.418 0.026 0.239 5.047 C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.028 4.258 C2_ #12 H2_ #24 1 5 0 1.094 1.093 0.001 0.001 4.766 O2_ #13 H21 #25 6 21 0 0.975 0.972 0.003 0.004 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 0.070 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 0.036 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 1.442 1.418 0.024 0.197 5.047 C4_ #16 H4_ #28 1 5 0 1.098 1.093 0.005 0.007 4.766 C5_ #17 O5_ #18 1 6 0 1.428 1.418 0.010 0.036 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 = 2.1449 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 103.848 103.779 0.069 0.000 1.206 N1 C2 #2 C3 66 64 63 0 111.971 111.621 0.350 0.003 1.038 N1 C2 #2 H2 66 64 5 0 120.555 120.478 0.077 0.000 0.699 C3 C2 #2 H2 63 64 5 0 127.474 126.170 1.304 0.018 0.501 C2 C3 #3 N4 64 63 39 0 103.316 107.255 -3.939 0.284 0.813 C2 C3 #3 H3 64 63 5 0 132.428 131.721 0.707 0.006 0.577 N4 C3 #3 H3 39 63 5 0 124.251 121.127 3.124 0.129 0.617 C3 N4 #4 N5 63 39 40 0 138.636 126.832 11.804 2.758 0.984 C3 N4 #4 C8 63 39 63 0 109.242 109.599 -0.357 0.003 1.152 N5 N4 #4 C8 40 39 63 0 112.109 126.832 -14.723 5.157 0.984 N4 N5 #5 C6 39 40 2 0 104.123 115.106 -10.983 3.394 1.192 N4 N5 #5 C1_ 39 40 1 0 121.892 110.622 11.270 3.217 1.254 C6 N5 #5 C1_ 2 40 1 0 131.965 118.873 13.092 3.407 0.998 N5 C6 #6 C7 40 2 2 0 111.536 126.830 -15.294 4.387 0.773 N5 C6 #6 H6 40 2 5 0 120.079 112.322 7.757 0.709 0.568 C7 C6 #6 H6 2 2 5 0 128.384 121.004 7.380 0.606 0.535 C6 C7 #7 C8 2 2 63 1 106.561 118.277 -11.716 3.086 0.948 C6 C7 #7 C9 2 2 4 1 126.030 121.053 4.977 0.473 0.902 C8 C7 #7 C9 63 2 4 2 127.398 122.442 4.956 0.447 0.860 N1 C8 #8 N4 66 63 39 0 111.607 110.865 0.742 0.012 1.012 N1 C8 #8 C7 66 63 2 1 142.728 132.383 10.345 1.802 0.828 N4 C8 #8 C7 39 63 2 1 105.662 117.864 -12.202 3.637 1.027 C7 C9 #9 N9 2 4 42 1 178.222 180.000 -1.778 0.033 0.474 N5 C1_ #11 C2_ 40 1 1 0 112.442 108.678 3.764 0.342 1.130 N5 C1_ #11 O1_ 40 1 6 0 110.088 110.779 -0.691 0.014 1.371 N5 C1_ #11 H1_ 40 1 5 0 109.823 109.870 -0.047 0.000 0.719 C2_ C1_ #11 O1_ 1 1 6 0 107.661 108.133 -0.472 0.005 0.992 C2_ C1_ #11 H1_ 1 1 5 0 110.369 110.549 -0.180 0.000 0.636 O1_ C1_ #11 H1_ 6 1 5 0 106.252 108.577 -2.325 0.094 0.781 C1_ C2_ #12 O2_ 1 1 6 0 111.977 108.133 3.844 0.313 0.992 C1_ C2_ #12 C3_ 1 1 1 0 102.322 109.608 -7.286 1.041 0.851 C1_ C2_ #12 H2_ 1 1 5 0 114.755 110.549 4.206 0.239 0.636 O2_ C2_ #12 C3_ 6 1 1 0 108.252 108.133 0.119 0.000 0.992 O2_ C2_ #12 H2_ 6 1 5 0 107.008 108.577 -1.569 0.043 0.781 C3_ C2_ #12 H2_ 1 1 5 0 112.422 110.549 1.873 0.048 0.636 C2_ O2_ #13 H21 1 6 21 0 107.331 106.503 0.828 0.012 0.793 C2_ C3_ #14 O3_ 1 1 6 0 111.761 108.133 3.628 0.279 0.992 C2_ C3_ #14 C4_ 1 1 1 0 101.796 109.608 -7.812 1.201 0.851 C2_ C3_ #14 H3_ 1 1 5 0 109.940 110.549 -0.609 0.005 0.636 O3_ C3_ #14 C4_ 6 1 1 0 112.490 108.133 4.357 0.400 0.992 O3_ C3_ #14 H3_ 6 1 5 0 108.913 108.577 0.336 0.002 0.781 C4_ C3_ #14 H3_ 1 1 5 0 111.813 110.549 1.264 0.022 0.636 C3_ O3_ #15 H31 1 6 21 0 105.449 106.503 -1.054 0.019 0.793 C3_ C4_ #16 C5_ 1 1 1 0 113.585 109.608 3.977 0.287 0.851 C3_ C4_ #16 O1_ 1 1 6 0 106.613 108.133 -1.520 0.051 0.992 C3_ C4_ #16 H4_ 1 1 5 0 110.627 110.549 0.078 0.000 0.636 C5_ C4_ #16 O1_ 1 1 6 0 110.453 108.133 2.320 0.115 0.992 C5_ C4_ #16 H4_ 1 1 5 0 108.113 110.549 -2.436 0.084 0.636 O1_ C4_ #16 H4_ 6 1 5 0 107.282 108.577 -1.295 0.029 0.781 C4_ C5_ #17 O5_ 1 1 6 0 111.336 108.133 3.203 0.218 0.992 C4_ C5_ #17 H51_ 1 1 5 0 110.558 110.549 0.009 0.000 0.636 C4_ C5_ #17 H52_ 1 1 5 0 110.012 110.549 -0.537 0.004 0.636 O5_ C5_ #17 H51_ 6 1 5 0 108.194 108.577 -0.383 0.003 0.781 O5_ C5_ #17 H52_ 6 1 5 0 107.411 108.577 -1.166 0.023 0.781 H51_ C5_ #17 H52_ 5 1 5 0 109.244 108.836 0.408 0.002 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.655 106.503 0.152 0.000 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.241 106.926 1.315 0.045 1.197 TOTAL ANGLE STRAIN ENERGY = 38.5102 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 103.848 0.069 0.017 -0.001 -0.173 C8 N1 #1 C2 63 66 64 0 103.848 0.069 -0.003 0.000 0.213 N1 C2 #2 C3 66 64 63 0 111.971 0.350 0.017 0.001 0.078 C3 C2 #2 N1 63 64 66 0 111.971 0.350 0.010 0.001 0.171 N1 C2 #2 H2 66 64 5 0 120.555 0.077 0.017 0.002 0.452 H2 C2 #2 N1 5 64 66 0 120.555 0.077 0.004 0.000 0.113 C3 C2 #2 H2 63 64 5 0 127.474 1.304 0.010 0.011 0.345 H2 C2 #2 C3 5 64 63 0 127.474 1.304 0.004 0.001 0.086 C2 C3 #3 N4 64 63 39 0 103.316 -3.939 0.010 -0.039 0.409 N4 C3 #3 C2 39 63 64 0 103.316 -3.939 -0.013 0.053 0.422 C2 C3 #3 H3 64 63 5 0 132.428 0.707 0.010 0.006 0.370 H3 C3 #3 C2 5 63 64 0 132.428 0.707 -0.002 0.000 0.055 N4 C3 #3 H3 39 63 5 0 124.251 3.124 -0.013 -0.066 0.654 H3 C3 #3 N4 5 63 39 0 124.251 3.124 -0.002 0.000 0.009 C3 N4 #4 N5 63 39 40 0 138.636 11.804 -0.013 -0.114 0.300 N5 N4 #4 C3 40 39 63 0 138.636 11.804 0.000 0.001 0.300 C3 N4 #4 C8 63 39 63 0 109.242 -0.357 -0.013 0.005 0.469 C8 N4 #4 C3 63 39 63 0 109.242 -0.357 0.006 -0.003 0.469 N5 N4 #4 C8 40 39 63 0 112.109 -14.723 0.000 -0.001 0.300 C8 N4 #4 N5 63 39 40 0 112.109 -14.723 0.006 -0.068 0.300 N4 N5 #5 C6 39 40 2 0 104.123 -10.983 0.000 -0.001 0.300 C6 N5 #5 N4 2 40 39 0 104.123 -10.983 0.020 -0.169 0.300 N4 N5 #5 C1_ 39 40 1 0 121.892 11.270 0.000 0.001 0.300 C1_ N5 #5 N4 1 40 39 0 121.892 11.270 -0.008 -0.068 0.300 C6 N5 #5 C1_ 2 40 1 0 131.965 13.092 0.020 0.202 0.300 C1_ N5 #5 C6 1 40 2 0 131.965 13.092 -0.008 -0.079 0.300 N5 C6 #6 C7 40 2 2 0 111.536 -15.294 0.020 -0.307 0.390 C7 C6 #6 N5 2 2 40 0 111.536 -15.294 0.022 -0.242 0.289 N5 C6 #6 H6 40 2 5 0 120.079 7.757 0.020 0.185 0.463 H6 C6 #6 N5 5 2 40 0 120.079 7.757 0.000 0.000 0.070 C7 C6 #6 H6 2 2 5 0 128.384 7.380 0.022 0.084 0.207 H6 C6 #6 C7 5 2 2 0 128.384 7.380 0.000 0.000 0.157 C6 C7 #7 C8 2 2 63 2 106.561 -11.716 0.022 -0.193 0.300 C8 C7 #7 C6 63 2 2 2 106.561 -11.716 0.019 -0.165 0.300 C6 C7 #7 C9 2 2 4 2 126.030 4.977 0.022 0.082 0.300 C9 C7 #7 C6 4 2 2 2 126.030 4.977 -0.005 -0.020 0.300 C8 C7 #7 C9 63 2 4 3 127.398 4.956 0.019 0.070 0.300 C9 C7 #7 C8 4 2 63 3 127.398 4.956 -0.005 -0.020 0.300 N1 C8 #8 N4 66 63 39 0 111.607 0.742 -0.003 -0.003 0.525 N4 C8 #8 N1 39 63 66 0 111.607 0.742 0.006 0.005 0.436 N1 C8 #8 C7 66 63 2 1 142.728 10.345 -0.003 -0.026 0.300 C7 C8 #8 N1 2 63 66 1 142.728 10.345 0.019 0.146 0.300 N4 C8 #8 C7 39 63 2 1 105.662 -12.202 0.006 -0.056 0.300 C7 C8 #8 N4 2 63 39 1 105.662 -12.202 0.019 -0.172 0.300 N5 C1_ #11 C2_ 40 1 1 0 112.442 3.764 -0.008 -0.023 0.300 C2_ C1_ #11 N5 1 1 40 0 112.442 3.764 0.033 0.093 0.300 N5 C1_ #11 O1_ 40 1 6 0 110.088 -0.691 -0.008 0.004 0.300 O1_ C1_ #11 N5 6 1 40 0 110.088 -0.691 0.020 -0.011 0.300 N5 C1_ #11 H1_ 40 1 5 0 109.823 -0.047 -0.008 0.000 0.335 H1_ C1_ #11 N5 5 1 40 0 109.823 -0.047 0.003 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 107.661 -0.472 0.033 -0.007 0.173 O1_ C1_ #11 C2_ 6 1 1 0 107.661 -0.472 0.020 -0.010 0.417 C2_ C1_ #11 H1_ 1 1 5 0 110.369 -0.180 0.033 -0.003 0.227 H1_ C1_ #11 C2_ 5 1 1 0 110.369 -0.180 0.003 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 106.252 -2.325 0.020 -0.052 0.436 H1_ C1_ #11 O1_ 5 1 6 0 106.252 -2.325 0.003 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 111.977 3.844 0.033 0.055 0.173 O2_ C2_ #12 C1_ 6 1 1 0 111.977 3.844 0.026 0.106 0.417 C1_ C2_ #12 C3_ 1 1 1 0 102.322 -7.286 0.033 -0.124 0.206 C3_ C2_ #12 C1_ 1 1 1 0 102.322 -7.286 0.010 -0.037 0.206 C1_ C2_ #12 H2_ 1 1 5 0 114.755 4.206 0.033 0.079 0.227 H2_ C2_ #12 C1_ 5 1 1 0 114.755 4.206 0.001 0.001 0.070 O2_ C2_ #12 C3_ 6 1 1 0 108.252 0.119 0.026 0.003 0.417 C3_ C2_ #12 O2_ 1 1 6 0 108.252 0.119 0.010 0.001 0.173 O2_ C2_ #12 H2_ 6 1 5 0 107.008 -1.569 0.026 -0.045 0.436 H2_ C2_ #12 O2_ 5 1 6 0 107.008 -1.569 0.001 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 112.422 1.873 0.010 0.010 0.227 H2_ C2_ #12 C3_ 5 1 1 0 112.422 1.873 0.001 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 107.331 0.828 0.026 0.014 0.256 H21 O2_ #13 C2_ 21 6 1 0 107.331 0.828 0.003 0.001 0.143 C2_ C3_ #14 O3_ 1 1 6 0 111.761 3.628 0.010 0.015 0.173 O3_ C3_ #14 C2_ 6 1 1 0 111.761 3.628 0.007 0.027 0.417 C2_ C3_ #14 C4_ 1 1 1 0 101.796 -7.812 0.010 -0.039 0.206 C4_ C3_ #14 C2_ 1 1 1 0 101.796 -7.812 0.015 -0.062 0.206 C2_ C3_ #14 H3_ 1 1 5 0 109.940 -0.609 0.010 -0.003 0.227 H3_ C3_ #14 C2_ 5 1 1 0 109.940 -0.609 0.002 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 112.490 4.357 0.007 0.032 0.417 C4_ C3_ #14 O3_ 1 1 6 0 112.490 4.357 0.015 0.029 0.173 O3_ C3_ #14 H3_ 6 1 5 0 108.913 0.336 0.007 0.003 0.436 H3_ C3_ #14 O3_ 5 1 6 0 108.913 0.336 0.002 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 111.813 1.264 0.015 0.011 0.227 H3_ C3_ #14 C4_ 5 1 1 0 111.813 1.264 0.002 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 105.449 -1.054 0.007 -0.005 0.256 H31 O3_ #15 C3_ 21 6 1 0 105.449 -1.054 0.008 -0.003 0.143 C3_ C4_ #16 C5_ 1 1 1 0 113.585 3.977 0.015 0.032 0.206 C5_ C4_ #16 C3_ 1 1 1 0 113.585 3.977 0.021 0.044 0.206 C3_ C4_ #16 O1_ 1 1 6 0 106.613 -1.520 0.015 -0.010 0.173 O1_ C4_ #16 C3_ 6 1 1 0 106.613 -1.520 0.024 -0.038 0.417 C3_ C4_ #16 H4_ 1 1 5 0 110.627 0.078 0.015 0.001 0.227 H4_ C4_ #16 C3_ 5 1 1 0 110.627 0.078 0.005 0.000 0.070 C5_ C4_ #16 O1_ 1 1 6 0 110.453 2.320 0.021 0.021 0.173 O1_ C4_ #16 C5_ 6 1 1 0 110.453 2.320 0.024 0.058 0.417 C5_ C4_ #16 H4_ 1 1 5 0 108.113 -2.436 0.021 -0.029 0.227 H4_ C4_ #16 C5_ 5 1 1 0 108.113 -2.436 0.005 -0.002 0.070 O1_ C4_ #16 H4_ 6 1 5 0 107.282 -1.295 0.024 -0.034 0.436 H4_ C4_ #16 O1_ 5 1 6 0 107.282 -1.295 0.005 0.000 0.013 C4_ C5_ #17 O5_ 1 1 6 0 111.336 3.203 0.021 0.029 0.173 O5_ C5_ #17 C4_ 6 1 1 0 111.336 3.203 0.010 0.034 0.417 C4_ C5_ #17 H51_ 1 1 5 0 110.558 0.009 0.021 0.000 0.227 H51_ C5_ #17 C4_ 5 1 1 0 110.558 0.009 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 110.012 -0.537 0.021 -0.006 0.227 H52_ C5_ #17 C4_ 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 108.194 -0.383 0.010 -0.004 0.436 H51_ C5_ #17 O5_ 5 1 6 0 108.194 -0.383 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 107.411 -1.166 0.010 -0.013 0.436 H52_ C5_ #17 O5_ 5 1 6 0 107.411 -1.166 0.002 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 109.244 0.408 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 109.244 0.408 0.002 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.655 0.152 0.010 0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.655 0.152 0.002 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.241 1.315 0.020 0.021 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.241 1.315 0.024 0.024 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7673 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.293 0.000 0.043 N1 C2 H2 C3 #3 66 64 5 63 0.316 0.000 0.043 C3 C2 H2 N1 #1 63 64 5 66 -0.342 0.000 0.043 C2 C3 N4 H3 #21 64 63 39 5 -0.612 0.000 0.019 C2 C3 H3 N4 #4 64 63 5 39 0.807 0.000 0.019 N4 C3 H3 C2 #2 39 63 5 64 -0.721 0.000 0.019 C3 N4 N5 C8 #8 63 39 40 63 1.400 0.001 0.020 C3 N4 C8 N5 #5 63 39 63 40 -0.980 0.000 0.020 N5 N4 C8 C3 #3 40 39 63 63 0.999 0.000 0.020 N4 N5 C6 C1_ #11 39 40 2 1 12.173 0.097 0.030 N4 N5 C1_ C6 #6 39 40 1 2 -13.937 0.128 0.030 C6 N5 C1_ N4 #4 2 40 1 39 15.964 0.168 0.030 N5 C6 C7 H6 #22 40 2 2 5 0.402 0.000 0.012 N5 C6 H6 C7 #7 40 2 5 2 -0.433 0.000 0.012 C7 C6 H6 N5 #5 2 2 5 40 0.478 0.000 0.012 C6 C7 C8 C9 #9 2 2 63 4 0.939 0.000 0.020 C6 C7 C9 C8 #8 2 2 4 63 -1.112 0.001 0.020 C8 C7 C9 C6 #6 63 2 4 2 1.132 0.001 0.020 N1 C8 N4 C7 #7 66 63 39 2 -0.357 0.000 0.050 N1 C8 C7 N4 #4 66 63 2 39 0.548 0.000 0.050 N4 C8 C7 N1 #1 39 63 2 66 -0.345 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3977 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.279 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.891 0.003 0.000 7.000 0.000 N1 C8 #8 N4 #4 C3 66 63 39 63 0 -1.363 0.002 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 66 63 39 40 0 179.695 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.898 0.001 0.000 1.800 0.000 N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.079 0.000 0.000 1.800 0.000 C2 N1 #1 C8 #8 N4 64 66 63 39 0 1.106 0.003 0.000 7.000 0.000 C2 N1 #1 C8 #8 C7 64 66 63 2 0 -179.484 0.001 0.000 7.000 0.000 C2 C3 #3 N4 #4 N5 64 63 39 40 0 179.455 0.000 0.000 4.000 0.000 C2 C3 #3 N4 #4 C8 64 63 39 63 0 0.938 0.001 0.000 4.000 0.000 C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.504 0.001 0.000 7.000 0.000 C3 N4 #4 N5 #5 C6 63 39 40 2 0 -179.104 0.000 0.000 0.000 0.000 C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 15.276 0.000 0.000 0.000 0.000 C3 N4 #4 C8 #8 C7 63 39 63 2 0 179.008 0.001 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 63 64 5 0 -179.910 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 C7 39 40 2 2 0 0.973 0.001 0.000 3.700 0.000 N4 N5 #5 C6 #6 H6 39 40 2 5 0 -178.562 0.002 0.000 3.700 0.000 N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 77.224 0.047 0.000 0.000 0.250 N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -162.740 0.048 0.000 0.000 0.250 N4 N5 #5 C1_ #11 H1_ 39 40 1 5 0 -46.087 0.032 0.000 0.000 0.250 N4 C8 #8 C7 #7 C6 39 63 2 2 1 0.533 0.000 0.000 1.800 0.000 N4 C8 #8 C7 #7 C9 39 63 2 4 1 179.351 0.000 0.000 1.800 0.000 N5 N4 #4 C3 #3 H3 40 39 63 5 0 0.196 0.000 0.000 4.000 0.000 N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.066 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 40 2 2 63 0 -0.953 0.003 0.000 12.000 0.000 N5 C6 #6 C7 #7 C9 40 2 2 4 0 -179.793 0.000 0.000 12.000 0.000 N5 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -146.737 0.176 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 97.551 0.208 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -24.499 0.193 0.000 0.000 0.300 N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -120.481 0.200 0.000 0.000 0.200 C6 N5 #5 N4 #4 C8 2 40 39 63 0 -0.616 0.000 0.000 0.000 0.000 C6 N5 #5 C1_ #11 C2_ 2 40 1 1 0 -83.876 0.086 0.000 0.000 0.250 C6 N5 #5 C1_ #11 O1_ 2 40 1 6 0 36.160 0.085 0.000 0.000 0.250 C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 152.813 0.107 0.000 0.000 0.250 C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 164.498 0.264 0.000 3.700 0.000 C8 N1 #1 C2 #2 H2 63 66 64 5 0 179.155 0.002 0.000 7.000 0.000 C8 N4 #4 C3 #3 H3 63 39 63 5 0 -178.321 0.003 0.000 4.000 0.000 C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -166.235 0.000 0.000 0.000 0.000 C8 C7 #7 C6 #6 H6 63 2 2 5 0 178.533 0.008 0.000 12.000 0.000 C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.306 0.000 0.000 12.000 0.000 C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -15.037 0.249 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 74.810 0.285 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 154.764 0.466 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 34.490 0.388 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -84.166 -0.179 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 20.358 -0.413 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 144.199 0.684 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -98.185 0.961 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 2.408 -0.593 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -30.001 0.186 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.649 0.221 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 -34.769 0.020 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 81.562 -0.174 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 91.831 2.120 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -23.732 -0.268 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 36.379 1.183 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -83.894 1.520 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 157.449 0.219 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -23.881 0.036 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -139.444 0.012 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -173.141 0.011 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.167 0.651 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 -65.131 -0.060 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 174.124 0.001 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -81.608 0.755 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.591 1.513 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.530 0.646 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -38.199 -0.093 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 158.119 0.013 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 83.796 0.348 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 178.289 0.001 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 120.656 0.946 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -39.337 0.383 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.553 1.444 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.345 0.001 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -145.931 0.449 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.543 0.771 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.149 0.011 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.404 0.197 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 64 63 5 0 -0.739 0.001 0.000 7.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 98.506 -1.010 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -51.749 0.328 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 39.462 -0.226 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 -151.665 0.131 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -161.126 -0.067 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 58.047 -0.780 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 -62.699 -0.886 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.029 0.240 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.790 0.260 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 14.3802 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.542 9.046 37.585 -28.539 60.720 2.776 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.431 -0.033 0.226 -0.259 25.442 3.767 0.070 N5 #5 C2 #2 3.514 0.052 0.397 -0.345 -3.394 4.055 0.068 C6 #6 N1 #1 3.533 -0.006 0.256 -0.263 1.965 3.955 0.063 C6 #6 C2 #2 4.112 -0.067 0.087 -0.154 -0.308 4.193 0.068 C6 #6 C3 #3 3.525 0.144 0.564 -0.419 1.051 4.193 0.068 C7 #7 C2 #2 3.541 0.128 0.535 -0.407 0.589 4.193 0.068 C7 #7 C3 #3 3.437 0.257 0.750 -0.494 -2.370 4.193 0.068 C9 #9 N1 #1 3.333 0.106 0.477 -0.372 -20.479 3.930 0.064 C9 #9 C2 #2 4.556 -0.055 0.022 -0.076 2.739 4.174 0.068 C9 #9 C3 #3 4.724 -0.047 0.013 -0.060 -10.324 4.174 0.068 C9 #9 N4 #4 3.598 0.012 0.322 -0.311 15.563 4.073 0.069 C9 #9 N5 #5 3.631 -0.018 0.253 -0.271 -20.948 4.032 0.068 N9 #10 N1 #1 4.232 -0.050 0.015 -0.065 24.422 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 3.624 -0.007 0.275 -0.283 -5.344 4.055 0.068 C1_ #11 C2 #2 4.421 -0.055 0.023 -0.078 3.722 4.075 0.067 C1_ #11 C3 #3 3.170 0.620 1.298 -0.678 -15.141 4.075 0.067 C1_ #11 C7 #7 3.667 -0.017 0.248 -0.265 4.784 4.075 0.067 C1_ #11 C8 #8 3.619 0.002 0.291 -0.288 6.235 4.075 0.067 C2_ #12 C3 #3 3.719 -0.033 0.209 -0.242 -7.441 4.075 0.067 C2_ #12 N4 #4 3.193 0.363 0.929 -0.566 9.959 3.961 0.070 C2_ #12 C6 #6 3.394 0.178 0.614 -0.437 -1.012 4.075 0.067 C2_ #12 C7 #7 4.350 -0.058 0.029 -0.087 2.324 4.075 0.067 C2_ #12 C8 #8 4.258 -0.062 0.038 -0.100 3.054 4.075 0.067 O2_ #13 C3 #3 4.334 -0.049 0.018 -0.067 15.533 3.936 0.063 O2_ #13 N4 #4 4.197 -0.053 0.019 -0.072 -24.629 3.799 0.070 O2_ #13 N5 #5 3.668 -0.070 0.092 -0.162 28.655 3.742 0.071 C3_ #14 N4 #4 4.245 -0.060 0.028 -0.089 10.026 3.961 0.070 C3_ #14 N5 #5 3.211 0.260 0.766 -0.506 -13.454 3.914 0.070 C3_ #14 C6 #6 3.632 -0.003 0.279 -0.282 -1.263 4.075 0.067 O3_ #15 C1_ #11 3.642 -0.065 0.106 -0.171 -29.777 3.771 0.068 O3_ #15 O2_ #13 2.637 1.387 2.448 -1.061 42.864 3.558 0.076 C4_ #16 N5 #5 3.355 0.083 0.464 -0.381 -12.884 3.914 0.070 C4_ #16 C6 #6 3.779 -0.046 0.172 -0.218 -1.214 4.075 0.067 C4_ #16 O2_ #13 2.979 0.498 1.124 -0.627 -15.655 3.771 0.068 C5_ #17 N5 #5 4.277 -0.056 0.022 -0.078 -13.518 3.914 0.070 C5_ #17 C6 #6 4.238 -0.063 0.040 -0.103 -1.084 4.075 0.067 C5_ #17 C1_ #11 3.603 -0.036 0.206 -0.242 12.391 3.938 0.068 C5_ #17 C2_ #12 3.738 -0.060 0.131 -0.190 5.154 3.938 0.068 C5_ #17 O3_ #15 3.236 0.077 0.445 -0.368 -14.432 3.771 0.068 O5_ #18 N5 #5 4.042 -0.060 0.026 -0.086 34.716 3.742 0.071 O5_ #18 C6 #6 3.549 -0.018 0.228 -0.246 3.137 3.936 0.063 O5_ #18 C1_ #11 3.856 -0.066 0.051 -0.117 -37.521 3.771 0.068 O5_ #18 C2_ #12 4.081 -0.057 0.024 -0.081 -15.306 3.771 0.068 O5_ #18 C3_ #14 2.943 0.602 1.279 -0.677 -15.842 3.771 0.068 O5_ #18 O3_ #15 3.835 -0.064 0.029 -0.093 39.527 3.558 0.076 O1_ #19 C3 #3 4.501 -0.041 0.011 -0.052 12.323 3.936 0.063 O1_ #19 N4 #4 3.635 -0.064 0.122 -0.186 -17.532 3.799 0.070 O1_ #19 C6 #6 2.971 0.895 1.669 -0.774 2.308 3.936 0.063 O1_ #19 C7 #7 4.280 -0.051 0.021 -0.072 -4.724 3.936 0.063 O1_ #19 O2_ #13 3.182 -0.010 0.306 -0.316 29.340 3.558 0.076 O1_ #19 O3_ #15 3.617 -0.075 0.062 -0.137 25.864 3.558 0.076 O1_ #19 O5_ #18 2.927 0.268 0.811 -0.543 31.861 3.558 0.076 H2 #20 N4 #4 3.207 0.005 0.133 -0.128 5.313 3.633 0.028 H2 #20 C8 #8 3.151 0.070 0.234 -0.164 1.652 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 2.984 0.069 0.258 -0.188 -7.746 3.563 0.030 H3 #21 C8 #8 3.253 0.029 0.162 -0.134 1.601 3.793 0.025 H3 #21 C1_ #11 3.125 0.019 0.160 -0.141 10.183 3.599 0.028 H3 #21 C2_ #12 3.599 -0.028 0.028 -0.056 3.822 3.599 0.028 H3 #21 H2 #20 2.774 -0.016 0.051 -0.067 1.984 2.970 0.022 H6 #22 N4 #4 3.203 0.006 0.135 -0.129 5.319 3.633 0.028 H6 #22 C8 #8 3.285 0.019 0.145 -0.125 1.585 3.793 0.025 H6 #22 C9 #9 2.871 0.309 0.599 -0.289 6.293 3.763 0.025 H6 #22 N9 #10 3.726 -0.028 0.017 -0.044 -7.348 3.563 0.030 H6 #22 C1_ #11 2.910 0.138 0.362 -0.223 8.193 3.599 0.028 H6 #22 C2_ #12 3.651 -0.028 0.023 -0.051 3.769 3.599 0.028 H6 #22 C3_ #14 3.441 -0.026 0.049 -0.075 3.995 3.599 0.028 H6 #22 C4_ #16 3.373 -0.022 0.064 -0.086 4.074 3.599 0.028 H6 #22 C5_ #17 3.466 -0.027 0.045 -0.072 3.967 3.599 0.028 H6 #22 O5_ #18 2.587 0.327 0.686 -0.359 -12.843 3.325 0.035 H6 #22 O1_ #19 2.779 0.086 0.313 -0.226 -9.859 3.325 0.035 H1_ #23 C3 #3 2.970 0.208 0.448 -0.240 0.000 3.793 0.025 H1_ #23 N4 #4 2.676 0.557 0.967 -0.410 0.000 3.633 0.028 H1_ #23 C6 #6 3.396 -0.004 0.097 -0.101 0.000 3.793 0.025 H1_ #23 C8 #8 3.997 -0.022 0.012 -0.035 0.000 3.793 0.025 H1_ #23 O2_ #13 2.529 0.455 0.870 -0.416 0.000 3.325 0.035 H1_ #23 C3_ #14 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028 H1_ #23 C4_ #16 3.046 0.050 0.216 -0.166 0.000 3.599 0.028 H1_ #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H2_ #24 C3 #3 3.364 0.002 0.109 -0.107 0.000 3.793 0.025 H2_ #24 N4 #4 2.937 0.140 0.366 -0.226 0.000 3.633 0.028 H2_ #24 N5 #5 2.616 0.607 1.046 -0.439 0.000 3.563 0.030 H2_ #24 C6 #6 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025 H2_ #24 C8 #8 3.828 -0.024 0.022 -0.046 0.000 3.793 0.025 H2_ #24 O3_ #15 2.907 0.016 0.185 -0.169 0.000 3.325 0.035 H2_ #24 C4_ #16 3.331 -0.019 0.074 -0.093 0.000 3.599 0.028 H2_ #24 O1_ #19 3.325 -0.035 0.035 -0.071 0.000 3.325 0.035 H2_ #24 H1_ #23 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022 H21 #25 C1_ #11 2.748 0.074 0.281 -0.207 23.110 3.276 0.033 H21 #25 C3_ #14 3.239 -0.033 0.038 -0.071 8.481 3.276 0.033 H21 #25 H1_ #23 2.512 -0.005 0.079 -0.084 0.000 2.792 0.021 H21 #25 H2_ #24 2.231 0.128 0.309 -0.181 0.000 2.792 0.021 H3_ #26 N5 #5 3.160 0.002 0.132 -0.130 0.000 3.563 0.030 H3_ #26 C6 #6 3.170 0.061 0.218 -0.158 0.000 3.793 0.025 H3_ #26 C1_ #11 2.818 0.238 0.512 -0.275 0.000 3.599 0.028 H3_ #26 O2_ #13 3.323 -0.035 0.036 -0.071 0.000 3.325 0.035 H3_ #26 C5_ #17 2.694 0.449 0.816 -0.367 0.000 3.599 0.028 H3_ #26 O5_ #18 2.523 0.470 0.893 -0.422 0.000 3.325 0.035 H3_ #26 O1_ #19 2.840 0.047 0.244 -0.197 0.000 3.325 0.035 H3_ #26 H6 #22 2.879 -0.021 0.032 -0.053 0.000 2.970 0.022 H3_ #26 H2_ #24 2.409 0.100 0.268 -0.168 0.000 2.970 0.022 H31 #27 C2_ #12 2.373 0.794 1.326 -0.532 11.513 3.276 0.033 H31 #27 O2_ #13 2.018 0.076 0.216 -0.140 -43.687 2.469 0.019 H31 #27 C4_ #16 2.781 0.054 0.245 -0.192 9.853 3.276 0.033 H31 #27 H2_ #24 2.894 -0.020 0.013 -0.033 0.000 2.792 0.021 H31 #27 H3_ #26 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021 H4_ #28 C1_ #11 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 H4_ #28 C2_ #12 2.783 0.286 0.584 -0.297 0.000 3.599 0.028 H4_ #28 O2_ #13 2.845 0.044 0.239 -0.194 0.000 3.325 0.035 H4_ #28 O3_ #15 2.587 0.329 0.688 -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 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H4_ #28 H31 #27 2.602 -0.016 0.051 -0.067 0.000 2.792 0.021 H51_ #29 C3_ #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H51_ #29 O3_ #15 3.043 -0.019 0.107 -0.126 0.000 3.325 0.035 H51_ #29 O1_ #19 3.388 -0.035 0.028 -0.062 0.000 3.325 0.035 H51_ #29 H3_ #26 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022 H51_ #29 H4_ #28 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H52_ #30 C3_ #14 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H52_ #30 O1_ #19 2.657 0.213 0.515 -0.302 0.000 3.325 0.035 H52_ #30 H4_ #28 2.490 0.049 0.184 -0.136 0.000 2.970 0.022 H5_ #31 C4_ #16 3.268 -0.033 0.034 -0.067 8.408 3.276 0.033 H5_ #31 H51_ #29 2.276 0.089 0.249 -0.159 0.000 2.792 0.021 H5_ #31 H52_ #30 2.250 0.110 0.282 -0.172 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BUYTOE10: 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 9909908381 MOL halgren O E = 145.0051 G = 6.30E-07 MMFF94S 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) 145.00516 Bond Stretching 2.59866 Angle Bending 46.22708 Out-of-Plane Bending 0.04347 Stretch-Bend -1.34561 Bond Torsion Rotatable Bonds 2.86376 Ring Bonds 9.86631 Total Torsion 12.73007 Nonbonded vdW Repulsion 38.53912 vdW Attraction -29.58276 Net vdW 8.95636 Electrostatic 75.79513 RMS gradient = 2.98E-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 1.402 1.370 0.032 0.417 6.110 N1 #1 C8 #8 40 63 0 1.368 1.348 0.020 0.188 6.733 N1 #1 C1_ #11 40 1 0 1.453 1.446 0.007 0.017 4.922 C2 #2 C3 #3 2 2 0 1.349 1.333 0.016 0.165 9.505 C2 #2 H2 #20 2 5 0 1.080 1.083 -0.003 0.003 5.170 C3 #3 N4 #4 2 39 1 1.385 1.368 0.017 0.130 6.164 C3 #3 H3 #21 2 5 0 1.075 1.083 -0.008 0.026 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 0.139 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 0.278 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 0.023 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 0.043 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 0.075 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 0.146 4.258 C4_ #16 O1_ #19 1 6 0 1.449 1.418 0.031 0.331 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 0.017 7.794 TOTAL BOND STRAIN ENERGY = 2.5987 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 107.278 120.447 -13.169 4.184 1.008 C2 N1 #1 C1_ 2 40 1 0 128.715 118.873 9.842 1.974 0.998 C8 N1 #1 C1_ 63 40 1 0 123.792 114.473 9.319 1.930 1.084 N1 C2 #2 C3 40 2 2 0 109.441 126.830 -17.389 5.746 0.773 N1 C2 #2 H2 40 2 5 0 121.142 112.322 8.820 0.909 0.568 C3 C2 #2 H2 2 2 5 0 129.417 121.004 8.413 0.781 0.535 C2 C3 #3 N4 2 2 39 1 106.720 122.360 -15.640 5.805 0.976 C2 C3 #3 H3 2 2 5 0 131.146 121.004 10.142 1.121 0.535 N4 C3 #3 H3 39 2 5 1 122.134 115.724 6.410 0.564 0.655 C3 N4 #4 N5 2 39 65 1 137.758 133.220 4.538 0.393 0.900 C3 N4 #4 C8 2 39 63 1 109.320 130.275 -20.955 9.467 0.858 N5 N4 #4 C8 65 39 63 0 112.921 112.087 0.834 0.019 1.284 N4 N5 #5 C6 39 65 64 0 102.932 101.550 1.382 0.072 1.738 N5 C6 #6 C7 65 64 64 0 113.507 113.570 -0.063 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 0 128.054 127.405 0.649 0.005 0.546 C6 C7 #7 C8 64 64 63 0 103.409 108.239 -4.830 0.458 0.866 C6 C7 #7 C9 64 64 4 1 128.213 126.131 2.082 0.075 0.804 C8 C7 #7 C9 63 64 4 1 128.373 123.889 4.484 0.361 0.845 N1 C8 #8 N4 40 63 39 0 107.239 119.261 -12.022 3.819 1.112 N1 C8 #8 C7 40 63 64 0 145.530 130.865 14.665 3.576 0.845 N4 C8 #8 C7 39 63 64 0 107.231 107.255 -0.024 0.000 0.813 C7 C9 #9 N9 64 4 42 1 178.790 180.000 -1.210 0.015 0.473 N1 C1_ #11 C2_ 40 1 1 0 111.518 108.678 2.840 0.196 1.130 N1 C1_ #11 O1_ 40 1 6 0 110.578 110.779 -0.201 0.001 1.371 N1 C1_ #11 H1_ 40 1 5 0 109.916 109.870 0.046 0.000 0.719 C2_ C1_ #11 O1_ 1 1 6 0 106.666 108.133 -1.467 0.047 0.992 C2_ C1_ #11 H1_ 1 1 5 0 111.032 110.549 0.484 0.003 0.636 O1_ C1_ #11 H1_ 6 1 5 0 106.990 108.577 -1.587 0.044 0.781 C1_ C2_ #12 O2_ 1 1 6 0 114.574 108.133 6.441 0.862 0.992 C1_ C2_ #12 C3_ 1 1 1 0 101.151 109.608 -8.457 1.413 0.851 C1_ C2_ #12 H2_ 1 1 5 0 110.898 110.549 0.349 0.002 0.636 O2_ C2_ #12 C3_ 6 1 1 0 111.525 108.133 3.392 0.244 0.992 O2_ C2_ #12 H2_ 6 1 5 0 108.163 108.577 -0.414 0.003 0.781 C3_ C2_ #12 H2_ 1 1 5 0 110.422 110.549 -0.127 0.000 0.636 C2_ O2_ #13 H21 1 6 21 0 105.872 106.503 -0.631 0.007 0.793 C2_ C3_ #14 O3_ 1 1 6 0 107.701 108.133 -0.432 0.004 0.992 C2_ C3_ #14 C4_ 1 1 1 0 102.249 109.608 -7.359 1.062 0.851 C2_ C3_ #14 H3_ 1 1 5 0 113.454 110.549 2.905 0.115 0.636 O3_ C3_ #14 C4_ 6 1 1 0 110.884 108.133 2.751 0.161 0.992 O3_ C3_ #14 H3_ 6 1 5 0 107.589 108.577 -0.988 0.017 0.781 C4_ C3_ #14 H3_ 1 1 5 0 114.762 110.549 4.213 0.240 0.636 C3_ O3_ #15 H31 1 6 21 0 107.872 106.503 1.369 0.032 0.793 C3_ C4_ #16 C5_ 1 1 1 0 112.972 109.608 3.364 0.206 0.851 C3_ C4_ #16 O1_ 1 1 6 0 107.054 108.133 -1.079 0.025 0.992 C3_ C4_ #16 H4_ 1 1 5 0 112.248 110.549 1.699 0.040 0.636 C5_ C4_ #16 O1_ 1 1 6 0 107.356 108.133 -0.777 0.013 0.992 C5_ C4_ #16 H4_ 1 1 5 0 110.133 110.549 -0.416 0.002 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 0 109.521 108.133 1.388 0.041 0.992 C4_ C5_ #17 H51_ 1 1 5 0 111.883 110.549 1.334 0.025 0.636 C4_ C5_ #17 H52_ 1 1 5 0 111.158 110.549 0.609 0.005 0.636 O5_ C5_ #17 H51_ 6 1 5 0 107.155 108.577 -1.422 0.035 0.781 O5_ C5_ #17 H52_ 6 1 5 0 108.115 108.577 -0.462 0.004 0.781 H51_ C5_ #17 H52_ 5 1 5 0 108.859 108.836 0.023 0.000 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.327 106.503 -0.176 0.001 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.167 106.926 1.241 0.040 1.197 TOTAL ANGLE STRAIN ENERGY = 46.2271 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 107.278 -13.169 0.032 -0.315 0.300 C8 N1 #1 C2 63 40 2 0 107.278 -13.169 0.020 -0.199 0.300 C2 N1 #1 C1_ 2 40 1 0 128.715 9.842 0.032 0.236 0.300 C1_ N1 #1 C2 1 40 2 0 128.715 9.842 0.007 0.051 0.300 C8 N1 #1 C1_ 63 40 1 0 123.792 9.319 0.020 0.141 0.300 C1_ N1 #1 C8 1 40 63 0 123.792 9.319 0.007 0.049 0.300 N1 C2 #2 C3 40 2 2 0 109.441 -17.389 0.032 -0.541 0.390 C3 C2 #2 N1 2 2 40 0 109.441 -17.389 0.016 -0.199 0.289 N1 C2 #2 H2 40 2 5 0 121.142 8.820 0.032 0.326 0.463 H2 C2 #2 N1 5 2 40 0 121.142 8.820 -0.003 -0.004 0.070 C3 C2 #2 H2 2 2 5 0 129.417 8.413 0.016 0.069 0.207 H2 C2 #2 C3 5 2 2 0 129.417 8.413 -0.003 -0.009 0.157 C2 C3 #3 N4 2 2 39 2 106.720 -15.640 0.016 -0.186 0.300 N4 C3 #3 C2 39 2 2 2 106.720 -15.640 0.017 -0.205 0.300 C2 C3 #3 H3 2 2 5 0 131.146 10.142 0.016 0.083 0.207 H3 C3 #3 C2 5 2 2 0 131.146 10.142 -0.008 -0.033 0.157 N4 C3 #3 H3 39 2 5 2 122.134 6.410 0.017 0.084 0.300 H3 C3 #3 N4 5 2 39 2 122.134 6.410 -0.008 -0.013 0.100 C3 N4 #4 N5 2 39 65 1 137.758 4.538 0.017 0.060 0.300 N5 N4 #4 C3 65 39 2 1 137.758 4.538 0.005 0.016 0.300 C3 N4 #4 C8 2 39 63 1 109.320 -20.955 0.017 -0.275 0.300 C8 N4 #4 C3 63 39 2 1 109.320 -20.955 0.018 -0.281 0.300 N5 N4 #4 C8 65 39 63 0 112.921 0.834 0.005 0.005 0.506 C8 N4 #4 N5 63 39 65 0 112.921 0.834 0.018 0.028 0.741 N4 N5 #5 C6 39 65 64 0 102.932 1.382 0.005 0.009 0.528 C6 N5 #5 N4 64 65 39 0 102.932 1.382 0.009 0.021 0.644 N5 C6 #6 C7 65 64 64 0 113.507 -0.063 0.009 -0.001 0.403 C7 C6 #6 N5 64 64 65 0 113.507 -0.063 -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 0 128.054 0.649 -0.001 0.000 0.369 H6 C6 #6 C7 5 64 64 0 128.054 0.649 0.003 0.000 0.085 C6 C7 #7 C8 64 64 63 0 103.409 -4.830 -0.001 0.000 0.030 C8 C7 #7 C6 63 64 64 0 103.409 -4.830 -0.013 0.033 0.206 C6 C7 #7 C9 64 64 4 1 128.213 2.082 -0.001 -0.001 0.300 C9 C7 #7 C6 4 64 64 1 128.213 2.082 -0.003 -0.005 0.300 C8 C7 #7 C9 63 64 4 1 128.373 4.484 -0.013 -0.044 0.300 C9 C7 #7 C8 4 64 63 1 128.373 4.484 -0.003 -0.010 0.300 N1 C8 #8 N4 40 63 39 0 107.239 -12.022 0.020 -0.182 0.300 N4 C8 #8 N1 39 63 40 0 107.239 -12.022 0.018 -0.161 0.300 N1 C8 #8 C7 40 63 64 0 145.530 14.665 0.020 0.222 0.300 C7 C8 #8 N1 64 63 40 0 145.530 14.665 -0.013 -0.144 0.300 N4 C8 #8 C7 39 63 64 0 107.231 -0.024 0.018 0.000 0.422 C7 C8 #8 N4 64 63 39 0 107.231 -0.024 -0.013 0.000 0.409 N1 C1_ #11 C2_ 40 1 1 0 111.518 2.840 0.007 0.015 0.300 C2_ C1_ #11 N1 1 1 40 0 111.518 2.840 0.031 0.067 0.300 N1 C1_ #11 O1_ 40 1 6 0 110.578 -0.201 0.007 -0.001 0.300 O1_ C1_ #11 N1 6 1 40 0 110.578 -0.201 0.026 -0.004 0.300 N1 C1_ #11 H1_ 40 1 5 0 109.916 0.046 0.007 0.000 0.335 H1_ C1_ #11 N1 5 1 40 0 109.916 0.046 0.004 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 106.666 -1.467 0.031 -0.020 0.173 O1_ C1_ #11 C2_ 6 1 1 0 106.666 -1.467 0.026 -0.040 0.417 C2_ C1_ #11 H1_ 1 1 5 0 111.032 0.484 0.031 0.009 0.227 H1_ C1_ #11 C2_ 5 1 1 0 111.032 0.484 0.004 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 106.990 -1.587 0.026 -0.046 0.436 H1_ C1_ #11 O1_ 5 1 6 0 106.990 -1.587 0.004 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 114.574 6.441 0.031 0.087 0.173 O2_ C2_ #12 C1_ 6 1 1 0 114.574 6.441 0.008 0.054 0.417 C1_ C2_ #12 C3_ 1 1 1 0 101.151 -8.457 0.031 -0.136 0.206 C3_ C2_ #12 C1_ 1 1 1 0 101.151 -8.457 0.009 -0.038 0.206 C1_ C2_ #12 H2_ 1 1 5 0 110.898 0.349 0.031 0.006 0.227 H2_ C2_ #12 C1_ 5 1 1 0 110.898 0.349 0.003 0.000 0.070 O2_ C2_ #12 C3_ 6 1 1 0 111.525 3.392 0.008 0.028 0.417 C3_ C2_ #12 O2_ 1 1 6 0 111.525 3.392 0.009 0.013 0.173 O2_ C2_ #12 H2_ 6 1 5 0 108.163 -0.414 0.008 -0.004 0.436 H2_ C2_ #12 O2_ 5 1 6 0 108.163 -0.414 0.003 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 110.422 -0.127 0.009 -0.001 0.227 H2_ C2_ #12 C3_ 5 1 1 0 110.422 -0.127 0.003 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 105.872 -0.631 0.008 -0.003 0.256 H21 O2_ #13 C2_ 21 6 1 0 105.872 -0.631 0.009 -0.002 0.143 C2_ C3_ #14 O3_ 1 1 6 0 107.701 -0.432 0.009 -0.002 0.173 O3_ C3_ #14 C2_ 6 1 1 0 107.701 -0.432 0.020 -0.009 0.417 C2_ C3_ #14 C4_ 1 1 1 0 102.249 -7.359 0.009 -0.033 0.206 C4_ C3_ #14 C2_ 1 1 1 0 102.249 -7.359 0.016 -0.060 0.206 C2_ C3_ #14 H3_ 1 1 5 0 113.454 2.905 0.009 0.014 0.227 H3_ C3_ #14 C2_ 5 1 1 0 113.454 2.905 0.001 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 110.884 2.751 0.020 0.058 0.417 C4_ C3_ #14 O3_ 1 1 6 0 110.884 2.751 0.016 0.019 0.173 O3_ C3_ #14 H3_ 6 1 5 0 107.589 -0.988 0.020 -0.022 0.436 H3_ C3_ #14 O3_ 5 1 6 0 107.589 -0.988 0.001 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 114.762 4.213 0.016 0.038 0.227 H3_ C3_ #14 C4_ 5 1 1 0 114.762 4.213 0.001 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 107.872 1.369 0.020 0.018 0.256 H31 O3_ #15 C3_ 21 6 1 0 107.872 1.369 0.003 0.002 0.143 C3_ C4_ #16 C5_ 1 1 1 0 112.972 3.364 0.016 0.028 0.206 C5_ C4_ #16 C3_ 1 1 1 0 112.972 3.364 0.022 0.039 0.206 C3_ C4_ #16 O1_ 1 1 6 0 107.054 -1.079 0.016 -0.007 0.173 O1_ C4_ #16 C3_ 6 1 1 0 107.054 -1.079 0.031 -0.035 0.417 C3_ C4_ #16 H4_ 1 1 5 0 112.248 1.699 0.016 0.015 0.227 H4_ C4_ #16 C3_ 5 1 1 0 112.248 1.699 0.002 0.001 0.070 C5_ C4_ #16 O1_ 1 1 6 0 107.356 -0.777 0.022 -0.008 0.173 O1_ C4_ #16 C5_ 6 1 1 0 107.356 -0.777 0.031 -0.025 0.417 C5_ C4_ #16 H4_ 1 1 5 0 110.133 -0.416 0.022 -0.005 0.227 H4_ C4_ #16 C5_ 5 1 1 0 110.133 -0.416 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 0 109.521 1.388 0.022 0.013 0.173 O5_ C5_ #17 C4_ 6 1 1 0 109.521 1.388 0.008 0.012 0.417 C4_ C5_ #17 H51_ 1 1 5 0 111.883 1.334 0.022 0.017 0.227 H51_ C5_ #17 C4_ 5 1 1 0 111.883 1.334 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 111.158 0.609 0.022 0.008 0.227 H52_ C5_ #17 C4_ 5 1 1 0 111.158 0.609 0.001 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 107.155 -1.422 0.008 -0.013 0.436 H51_ C5_ #17 O5_ 5 1 6 0 107.155 -1.422 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 108.115 -0.462 0.008 -0.004 0.436 H52_ C5_ #17 O5_ 5 1 6 0 108.115 -0.462 0.001 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 108.859 0.023 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 108.859 0.023 0.001 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.327 -0.176 0.008 -0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.327 -0.176 0.006 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.167 1.241 0.026 0.025 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.167 1.241 0.031 0.030 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3456 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -4.079 0.011 0.030 C2 N1 C1_ C8 #8 2 40 1 63 4.994 0.016 0.030 C8 N1 C1_ C2 #2 63 40 1 2 -4.688 0.014 0.030 N1 C2 C3 H2 #20 40 2 2 5 -0.160 0.000 0.012 N1 C2 H2 C3 #3 40 2 5 2 0.176 0.000 0.012 C3 C2 H2 N1 #1 2 2 5 40 -0.195 0.000 0.012 C2 C3 N4 H3 #21 2 2 39 5 0.115 0.000 0.020 C2 C3 H3 N4 #4 2 2 5 39 -0.146 0.000 0.020 N4 C3 H3 C2 #2 39 2 5 2 0.130 0.000 0.020 C3 N4 N5 C8 #8 2 39 65 63 -0.320 0.000 0.020 C3 N4 C8 N5 #5 2 39 63 65 0.228 0.000 0.020 N5 N4 C8 C3 #3 65 39 63 2 -0.233 0.000 0.020 N5 C6 C7 H6 #22 65 64 64 5 -0.192 0.000 0.052 N5 C6 H6 C7 #7 65 64 5 64 0.200 0.000 0.052 C7 C6 H6 N5 #5 64 64 5 65 -0.224 0.000 0.052 C6 C7 C8 C9 #9 64 64 63 4 -0.621 0.000 0.040 C6 C7 C9 C8 #8 64 64 4 63 0.769 0.001 0.040 C8 C7 C9 C6 #6 63 64 4 64 -0.771 0.001 0.040 N1 C8 N4 C7 #7 40 63 39 64 0.000 0.000 0.050 N1 C8 C7 N4 #4 40 63 64 39 0.091 0.000 0.050 N4 C8 C7 N1 #1 39 63 64 40 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0435 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.262 0.000 0.000 12.000 0.000 N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.891 0.000 0.000 12.000 0.000 N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.069 0.000 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.822 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.741 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.051 0.002 0.000 7.000 0.000 N1 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -86.218 0.120 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 153.694 0.121 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.568 0.099 0.000 0.000 0.300 N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -135.968 0.167 0.000 0.000 0.200 C2 N1 #1 C8 #8 N4 2 40 63 39 0 -0.225 0.000 0.000 3.600 0.000 C2 N1 #1 C8 #8 C7 2 40 63 64 0 179.679 0.000 0.000 3.600 0.000 C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -90.772 0.130 0.000 0.000 0.250 C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 27.738 0.140 0.000 0.000 0.250 C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 145.642 0.153 0.000 0.000 0.250 C2 C3 #3 N4 #4 N5 2 2 39 65 1 -179.541 0.000 0.000 6.000 0.000 C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.121 0.000 0.000 6.000 0.000 C3 C2 #2 N1 #1 C8 2 2 40 63 0 0.309 0.000 0.000 3.700 0.000 C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 175.078 0.027 0.000 3.700 0.000 C3 N4 #4 N5 #5 C6 2 39 65 64 0 179.669 0.000 0.000 4.000 0.000 C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.874 0.000 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.945 0.000 0.000 12.000 0.000 N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.096 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.877 0.000 0.000 7.000 0.000 N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -175.316 0.024 0.000 3.600 0.000 N4 C8 #8 C7 #7 C6 39 63 64 64 0 0.163 0.000 0.000 7.000 0.000 N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.044 0.002 0.000 7.000 0.000 N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.323 0.000 0.000 6.000 0.000 N5 N4 #4 C8 #8 C7 65 39 63 64 0 -0.121 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.168 0.000 0.000 7.000 0.000 N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.042 0.002 0.000 7.000 0.000 C6 N5 #5 N4 #4 C8 64 65 39 63 0 0.016 0.000 0.000 4.000 0.000 C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 4.589 0.023 0.000 3.600 0.000 C8 N1 #1 C2 #2 H2 63 40 2 5 0 -179.878 0.000 0.000 3.700 0.000 C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 83.216 0.082 0.000 0.000 0.250 C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -158.274 0.073 0.000 0.000 0.250 C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -40.370 0.060 0.000 0.000 0.250 C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.985 0.000 0.000 6.000 0.000 C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.924 0.000 0.000 7.000 0.000 C9 C7 #7 C6 #6 H6 4 64 64 5 0 -0.715 0.001 0.000 7.000 0.000 C1_ N1 #1 C2 #2 H2 1 40 2 5 0 -5.108 0.029 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -74.779 0.285 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 79.565 1.408 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 -37.320 0.281 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.473 0.010 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.918 -0.550 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.656 1.157 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.288 0.816 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.543 -0.498 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.622 0.000 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.571 0.878 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.395 0.026 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.165 0.017 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.957 0.717 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.732 -0.114 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 -42.670 1.180 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -159.554 0.317 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 76.293 0.655 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 32.869 0.023 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.357 -0.178 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.360 0.171 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.723 0.000 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.616 -0.016 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.320 0.002 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.961 0.130 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 157.856 0.367 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -84.178 1.944 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.592 -0.171 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.154 -0.171 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.514 0.240 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 -44.231 0.170 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 104.351 0.994 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 35.704 0.458 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 62.488 1.401 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.324 0.176 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.257 0.800 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.670 0.290 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.174 0.234 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 -178.109 0.002 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.098 0.000 0.000 12.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.518 -0.079 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.970 0.066 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.999 -0.373 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.731 0.251 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.560 -1.089 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -171.985 -0.012 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 66.079 -0.951 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 77.322 0.167 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -165.490 0.040 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 12.7301 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 87.615 8.956 38.539 -29.583 75.795 2.864 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.437 0.012 0.335 -0.323 27.923 3.890 0.072 N5 #5 C2 #2 3.533 0.039 0.372 -0.333 2.457 4.055 0.068 C6 #6 N1 #1 3.548 0.030 0.354 -0.324 -5.314 4.055 0.068 C6 #6 C2 #2 4.127 -0.067 0.083 -0.151 -0.552 4.193 0.068 C6 #6 C3 #3 3.486 0.188 0.638 -0.450 -1.769 4.193 0.068 C7 #7 C2 #2 3.594 0.081 0.450 -0.370 -0.065 4.193 0.068 C7 #7 C3 #3 3.442 0.248 0.737 -0.489 -0.245 4.193 0.068 C9 #9 N1 #1 3.390 0.145 0.568 -0.422 -21.549 4.032 0.068 C9 #9 C2 #2 4.633 -0.051 0.017 -0.068 -1.908 4.174 0.068 C9 #9 C3 #3 4.741 -0.046 0.013 -0.059 -6.751 4.174 0.068 C9 #9 N4 #4 3.600 0.011 0.320 -0.309 22.051 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 4.277 -0.056 0.021 -0.077 23.646 3.890 0.072 N9 #10 C6 #6 3.633 -0.011 0.267 -0.278 -5.230 4.055 0.068 N9 #10 C8 #8 3.588 0.008 0.310 -0.301 2.578 4.055 0.068 C1_ #11 C3 #3 3.659 -0.014 0.254 -0.268 -7.888 4.075 0.067 C1_ #11 N4 #4 3.614 -0.034 0.220 -0.254 26.499 3.961 0.070 C1_ #11 C6 #6 4.567 -0.048 0.015 -0.063 6.480 4.075 0.067 C1_ #11 C7 #7 3.330 0.267 0.761 -0.494 0.909 4.075 0.067 C1_ #11 C9 #9 3.539 0.034 0.357 -0.323 32.318 4.053 0.067 C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.055 3.914 0.070 C2_ #12 C2 #2 3.415 0.153 0.572 -0.419 -1.006 4.075 0.067 C2_ #12 C3 #3 4.420 -0.055 0.023 -0.078 -3.765 4.075 0.067 C2_ #12 N4 #4 4.343 -0.055 0.021 -0.076 12.712 3.961 0.070 C2_ #12 C7 #7 3.908 -0.062 0.113 -0.175 0.446 4.075 0.067 C2_ #12 C8 #8 3.268 0.380 0.937 -0.558 -1.421 4.075 0.067 C2_ #12 C9 #9 3.941 -0.065 0.095 -0.160 12.536 4.053 0.067 C2_ #12 N9 #10 4.335 -0.053 0.019 -0.072 -11.814 3.914 0.070 O2_ #13 N1 #1 3.222 0.071 0.448 -0.377 28.630 3.742 0.071 O2_ #13 C2 #2 4.360 -0.047 0.017 -0.064 2.560 3.936 0.063 O2_ #13 C7 #7 3.609 -0.035 0.186 -0.221 -1.173 3.936 0.063 O2_ #13 C8 #8 3.474 0.012 0.294 -0.283 4.332 3.936 0.063 O2_ #13 C9 #9 3.278 0.144 0.543 -0.399 -36.506 3.909 0.064 O2_ #13 N9 #10 3.459 -0.047 0.191 -0.238 35.852 3.742 0.071 C3_ #14 N1 #1 3.639 -0.050 0.175 -0.225 -10.455 3.914 0.070 C3_ #14 C2 #2 4.439 -0.054 0.022 -0.076 -1.036 4.075 0.067 C3_ #14 C8 #8 4.626 -0.045 0.013 -0.058 -1.344 4.075 0.067 O3_ #15 N1 #1 4.330 -0.044 0.011 -0.055 28.515 3.742 0.071 O3_ #15 C1_ #11 2.912 0.707 1.433 -0.726 -37.118 3.771 0.068 O3_ #15 O2_ #13 2.665 1.211 2.203 -0.992 42.422 3.558 0.076 C4_ #16 N1 #1 3.497 -0.007 0.284 -0.291 -10.873 3.914 0.070 C4_ #16 C2 #2 3.975 -0.065 0.091 -0.157 -1.155 4.075 0.067 C4_ #16 O2_ #13 3.642 -0.065 0.106 -0.170 -12.844 3.771 0.068 C5_ #17 N1 #1 4.051 -0.067 0.045 -0.112 -12.541 3.914 0.070 C5_ #17 C2 #2 4.033 -0.066 0.076 -0.142 -1.139 4.075 0.067 C5_ #17 C1_ #11 3.324 0.130 0.538 -0.408 13.417 3.938 0.068 C5_ #17 C2_ #12 3.158 0.386 0.954 -0.568 6.087 3.938 0.068 C5_ #17 O3_ #15 3.773 -0.068 0.067 -0.135 -12.405 3.771 0.068 O5_ #18 C2 #2 4.290 -0.051 0.020 -0.071 2.601 3.936 0.063 O5_ #18 C1_ #11 4.064 -0.057 0.026 -0.083 -35.626 3.771 0.068 O5_ #18 C2_ #12 4.330 -0.044 0.011 -0.055 -14.434 3.771 0.068 O5_ #18 C3_ #14 3.784 -0.068 0.065 -0.133 -12.369 3.771 0.068 O1_ #19 C2 #2 2.908 1.182 2.071 -0.888 2.357 3.936 0.063 O1_ #19 C3 #3 4.208 -0.054 0.026 -0.081 7.905 3.936 0.063 O1_ #19 C8 #8 3.658 -0.045 0.157 -0.202 2.542 3.936 0.063 O1_ #19 O2_ #13 3.644 -0.074 0.056 -0.131 25.677 3.558 0.076 O1_ #19 O3_ #15 3.067 0.073 0.474 -0.401 30.428 3.558 0.076 O1_ #19 O5_ #18 2.820 0.531 1.220 -0.690 33.046 3.558 0.076 H2 #20 N4 #4 3.255 -0.005 0.112 -0.116 6.789 3.633 0.028 H2 #20 C8 #8 3.253 0.029 0.162 -0.134 -0.765 3.793 0.025 H2 #20 C1_ #11 2.878 0.168 0.407 -0.239 8.281 3.599 0.028 H2 #20 C2_ #12 3.631 -0.028 0.025 -0.053 3.789 3.599 0.028 H2 #20 C4_ #16 3.586 -0.028 0.029 -0.058 3.836 3.599 0.028 H2 #20 C5_ #17 3.333 -0.019 0.074 -0.093 4.123 3.599 0.028 H2 #20 O5_ #18 3.373 -0.035 0.029 -0.064 -9.897 3.325 0.035 H2 #20 O1_ #19 2.686 0.176 0.458 -0.282 -10.193 3.325 0.035 H3 #21 N1 #1 3.302 -0.020 0.077 -0.098 -6.164 3.563 0.030 H3 #21 N5 #5 2.952 0.090 0.292 -0.202 -8.796 3.563 0.030 H3 #21 C8 #8 3.276 0.022 0.149 -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 0.413 -0.231 6.646 3.763 0.025 H6 #22 N9 #10 3.866 -0.024 0.010 -0.035 -7.087 3.563 0.030 H1_ #23 C2 #2 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H1_ #23 C7 #7 3.151 0.070 0.234 -0.164 0.000 3.793 0.025 H1_ #23 C8 #8 2.695 0.736 1.183 -0.447 0.000 3.793 0.025 H1_ #23 C9 #9 2.998 0.160 0.379 -0.219 0.000 3.763 0.025 H1_ #23 N9 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030 H1_ #23 O2_ #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035 H1_ #23 C3_ #14 2.805 0.255 0.538 -0.283 0.000 3.599 0.028 H1_ #23 O3_ #15 2.792 0.077 0.298 -0.220 0.000 3.325 0.035 H1_ #23 C4_ #16 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 H2_ #24 N1 #1 2.592 0.678 1.144 -0.465 0.000 3.563 0.030 H2_ #24 C2 #2 3.140 0.075 0.243 -0.168 0.000 3.793 0.025 H2_ #24 C8 #8 3.395 -0.004 0.098 -0.101 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 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H2_ #24 C5_ #17 3.009 0.069 0.249 -0.180 0.000 3.599 0.028 H2_ #24 O1_ #19 2.859 0.037 0.226 -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 3.356 -0.032 0.035 -0.067 20.987 3.384 0.032 H21 #25 C1_ #11 2.758 0.068 0.270 -0.203 23.032 3.276 0.033 H21 #25 C3_ #14 2.427 0.604 1.066 -0.461 11.263 3.276 0.033 H21 #25 O3_ #15 2.099 0.029 0.137 -0.108 -42.024 2.469 0.019 H21 #25 H1_ #23 2.566 -0.012 0.061 -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 2.874 0.030 0.212 -0.182 0.000 3.325 0.035 H3_ #26 C5_ #17 2.711 0.412 0.763 -0.351 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 2.940 -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 2.660 0.150 0.405 -0.255 10.291 3.276 0.033 H31 #27 H3_ #26 2.285 0.083 0.238 -0.156 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 2.626 0.260 0.586 -0.326 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 2.420 0.016 0.123 -0.107 0.000 2.792 0.021 H51_ #29 N1 #1 3.605 -0.029 0.026 -0.055 0.000 3.563 0.030 H51_ #29 C2 #2 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025 H51_ #29 C1_ #11 3.212 -0.002 0.115 -0.118 0.000 3.599 0.028 H51_ #29 C2_ #12 2.941 0.113 0.321 -0.208 0.000 3.599 0.028 H51_ #29 C3_ #14 2.839 0.211 0.472 -0.261 0.000 3.599 0.028 H51_ #29 O1_ #19 2.646 0.230 0.541 -0.311 0.000 3.325 0.035 H51_ #29 H2 #20 2.718 -0.011 0.066 -0.077 0.000 2.970 0.022 H51_ #29 H2_ #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022 H51_ #29 H3_ #26 2.965 -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 3.713 -0.027 0.019 -0.046 0.000 3.599 0.028 H52_ #30 C3_ #14 2.818 0.237 0.511 -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 2.567 0.018 0.130 -0.111 0.000 2.970 0.022 H52_ #30 H4_ #28 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H5_ #31 C2 #2 3.708 -0.025 0.010 -0.036 -1.767 3.403 0.031 H5_ #31 C4_ #16 2.432 0.586 1.040 -0.454 11.237 3.276 0.033 H5_ #31 O1_ #19 2.311 -0.015 0.043 -0.058 -31.503 2.469 0.019 H5_ #31 H2 #20 2.820 -0.021 0.019 -0.040 6.943 2.792 0.021 H5_ #31 H4_ #28 2.656 -0.019 0.040 -0.059 0.000 2.792 0.021 H5_ #31 H51_ #29 2.375 0.032 0.154 -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: BUYXEY10: N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 9909908381 MOL halgren O E = -0.2767 G = 6.15E-07 MMFF94S 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) -0.27671 Bond Stretching 2.75089 Angle Bending 4.99862 Out-of-Plane Bending 0.20799 Stretch-Bend 0.54293 Bond Torsion Rotatable Bonds 6.17937 Ring Bonds 0.00000 Total Torsion 6.17937 Nonbonded vdW Repulsion 51.83419 vdW Attraction -34.18903 Net vdW 17.64517 Electrostatic -32.60169 RMS gradient = 2.82E-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 1.365 1.369 -0.004 0.005 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 1.456 1.436 0.020 0.127 4.664 N1 #3 H7 #25 10 28 0 1.017 1.015 0.002 0.001 6.663 C2 #4 C3 #5 1 3 0 1.540 1.492 0.048 0.633 4.190 C2 #4 C4 #7 1 1 0 1.535 1.508 0.027 0.215 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 0.058 12.950 C3 #5 N2 #11 3 10 0 1.376 1.369 0.007 0.020 5.829 C4 #7 C5 #8 1 1 0 1.527 1.508 0.019 0.105 4.258 C4 #7 H1 #19 1 5 0 1.097 1.093 0.004 0.005 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 1.466 1.436 0.030 0.292 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 1.542 1.508 0.034 0.340 4.258 C7 #12 C11 #16 1 3 0 1.531 1.492 0.039 0.416 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 0.193 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 1.095 1.093 0.002 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 0.026 5.801 C11 #16 O4 #18 3 7 0 1.223 1.222 0.001 0.002 12.950 O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403 TOTAL BOND STRAIN ENERGY = 2.7509 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.990 127.152 -2.162 0.094 0.907 O1 C1 #2 H3 7 3 5 0 122.798 123.439 -0.641 0.006 0.670 N1 C1 #2 H3 10 3 5 0 112.212 111.761 0.451 0.004 0.874 C1 N1 #3 C2 3 10 1 0 122.731 119.600 3.131 0.173 0.821 C1 N1 #3 H7 3 10 28 0 119.831 120.277 -0.446 0.003 0.575 C2 N1 #3 H7 1 10 28 0 117.204 120.066 -2.862 0.101 0.552 N1 C2 #4 C3 10 1 3 0 107.148 102.655 4.493 0.272 0.634 N1 C2 #4 C4 10 1 1 0 112.600 109.960 2.640 0.157 1.050 N1 C2 #4 H8 10 1 5 0 109.153 107.646 1.507 0.036 0.740 C3 C2 #4 C4 3 1 1 0 108.848 107.517 1.331 0.030 0.777 C3 C2 #4 H8 3 1 5 0 108.574 108.385 0.189 0.001 0.650 C4 C2 #4 H8 1 1 5 0 110.391 110.549 -0.158 0.000 0.636 C2 C3 #5 O2 1 3 7 0 122.246 124.410 -2.164 0.098 0.938 C2 C3 #5 N2 1 3 10 0 114.562 112.735 1.827 0.071 0.984 O2 C3 #5 N2 7 3 10 0 123.156 127.152 -3.996 0.326 0.907 C2 C4 #7 C5 1 1 1 0 112.554 109.608 2.946 0.159 0.851 C2 C4 #7 H1 1 1 5 0 108.589 110.549 -1.960 0.054 0.636 C2 C4 #7 H11 1 1 5 0 109.468 110.549 -1.081 0.016 0.636 C5 C4 #7 H1 1 1 5 0 109.784 110.549 -0.765 0.008 0.636 C5 C4 #7 H11 1 1 5 0 109.783 110.549 -0.766 0.008 0.636 H1 C4 #7 H11 5 1 5 0 106.473 108.836 -2.363 0.064 0.516 C4 C5 #8 S1 1 1 15 0 111.568 107.397 4.171 0.275 0.743 C4 C5 #8 H12 1 1 5 0 110.186 110.549 -0.363 0.002 0.636 C4 C5 #8 H15 1 1 5 0 111.492 110.549 0.943 0.012 0.636 S1 C5 #8 H12 15 1 5 0 106.500 109.609 -3.109 0.125 0.576 S1 C5 #8 H15 15 1 5 0 109.273 109.609 -0.336 0.001 0.576 H12 C5 #8 H15 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 C5 S1 #9 C6 1 15 1 0 99.698 97.335 2.363 0.199 1.654 S1 C6 #10 H13 15 1 5 0 110.904 109.609 1.295 0.021 0.576 S1 C6 #10 H17 15 1 5 0 108.967 109.609 -0.642 0.005 0.576 S1 C6 #10 H18 15 1 5 0 110.512 109.609 0.903 0.010 0.576 H13 C6 #10 H17 5 1 5 0 108.192 108.836 -0.644 0.005 0.516 H13 C6 #10 H18 5 1 5 0 109.820 108.836 0.984 0.011 0.516 H17 C6 #10 H18 5 1 5 0 108.373 108.836 -0.463 0.002 0.516 C3 N2 #11 C7 3 10 1 0 122.145 119.600 2.545 0.115 0.821 C3 N2 #11 H10 3 10 28 0 119.259 120.277 -1.018 0.013 0.575 C7 N2 #11 H10 1 10 28 0 117.172 120.066 -2.894 0.103 0.552 N2 C7 #12 C8 10 1 1 0 111.241 109.960 1.281 0.037 1.050 N2 C7 #12 C11 10 1 3 0 105.433 102.655 2.778 0.105 0.634 N2 C7 #12 H9 10 1 5 0 108.923 107.646 1.277 0.026 0.740 C8 C7 #12 C11 1 1 3 0 111.411 107.517 3.894 0.251 0.777 C8 C7 #12 H9 1 1 5 0 110.959 110.549 0.410 0.002 0.636 C11 C7 #12 H9 3 1 5 0 108.682 108.385 0.297 0.001 0.650 C7 C8 #13 C9 1 1 1 0 111.128 109.608 1.520 0.043 0.851 C7 C8 #13 C10 1 1 1 0 111.795 109.608 2.187 0.088 0.851 C7 C8 #13 H2 1 1 5 0 109.244 110.549 -1.305 0.024 0.636 C9 C8 #13 C10 1 1 1 0 108.941 109.608 -0.667 0.008 0.851 C9 C8 #13 H2 1 1 5 0 107.825 110.549 -2.724 0.105 0.636 C10 C8 #13 H2 1 1 5 0 107.772 110.549 -2.777 0.110 0.636 C8 C9 #14 H5 1 1 5 0 110.785 110.549 0.236 0.001 0.636 C8 C9 #14 H6 1 1 5 0 111.402 110.549 0.853 0.010 0.636 C8 C9 #14 H16 1 1 5 0 111.173 110.549 0.624 0.005 0.636 H5 C9 #14 H6 5 1 5 0 107.224 108.836 -1.612 0.030 0.516 H5 C9 #14 H16 5 1 5 0 107.976 108.836 -0.860 0.008 0.516 H6 C9 #14 H16 5 1 5 0 108.117 108.836 -0.719 0.006 0.516 C8 C10 #15 H14 1 1 5 0 111.370 110.549 0.821 0.009 0.636 C8 C10 #15 H19 1 1 5 0 110.798 110.549 0.249 0.001 0.636 C8 C10 #15 H20 1 1 5 0 111.234 110.549 0.685 0.007 0.636 H14 C10 #15 H19 5 1 5 0 107.081 108.836 -1.755 0.035 0.516 H14 C10 #15 H20 5 1 5 0 108.235 108.836 -0.601 0.004 0.516 H19 C10 #15 H20 5 1 5 0 107.953 108.836 -0.883 0.009 0.516 C7 C11 #16 O3 1 3 6 0 113.472 109.716 3.756 0.314 1.043 C7 C11 #16 O4 1 3 7 0 125.938 124.410 1.528 0.048 0.938 O3 C11 #16 O4 6 3 7 0 120.572 124.425 -3.853 0.386 1.155 C11 O3 #17 H4 3 6 24 0 104.601 111.948 -7.347 0.725 0.583 TOTAL ANGLE STRAIN ENERGY = 4.9986 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.990 -2.162 0.000 -0.002 0.771 N1 C1 #2 O1 10 3 7 0 124.990 -2.162 -0.004 0.007 0.353 O1 C1 #2 H3 7 3 5 0 122.798 -0.641 0.000 -0.001 0.805 H3 C1 #2 O1 5 3 7 0 122.798 -0.641 0.002 0.000 0.032 N1 C1 #2 H3 10 3 5 0 112.212 0.451 -0.004 -0.003 0.619 H3 C1 #2 N1 5 3 10 0 112.212 0.451 0.002 0.000 0.169 C1 N1 #3 C2 3 10 1 0 122.731 3.131 -0.004 -0.010 0.340 C2 N1 #3 C1 1 10 3 0 122.731 3.131 0.020 -0.003 -0.021 C1 N1 #3 H7 3 10 28 0 119.831 -0.446 -0.004 0.001 0.137 H7 N1 #3 C1 28 10 3 0 119.831 -0.446 0.002 0.000 0.066 C2 N1 #3 H7 1 10 28 0 117.204 -2.862 0.020 -0.022 0.155 H7 N1 #3 C2 28 10 1 0 117.204 -2.862 0.002 0.001 -0.051 N1 C2 #4 C3 10 1 3 0 107.148 4.493 0.020 0.044 0.195 C3 C2 #4 N1 3 1 10 0 107.148 4.493 0.048 0.021 0.038 N1 C2 #4 C4 10 1 1 0 112.600 2.640 0.020 0.044 0.338 C4 C2 #4 N1 1 1 10 0 112.600 2.640 0.027 0.034 0.187 N1 C2 #4 H8 10 1 5 0 109.153 1.507 0.020 0.020 0.261 H8 C2 #4 N1 5 1 10 0 109.153 1.507 0.004 0.001 0.043 C3 C2 #4 C4 3 1 1 0 108.848 1.331 0.048 0.015 0.092 C4 C2 #4 C3 1 1 3 0 108.848 1.331 0.027 0.019 0.211 C3 C2 #4 H8 3 1 5 0 108.574 0.189 0.048 0.004 0.157 H8 C2 #4 C3 5 1 3 0 108.574 0.189 0.004 0.000 0.115 C4 C2 #4 H8 1 1 5 0 110.391 -0.158 0.027 -0.002 0.227 H8 C2 #4 C4 5 1 1 0 110.391 -0.158 0.004 0.000 0.070 C2 C3 #5 O2 1 3 7 0 122.246 -2.164 0.048 -0.040 0.154 O2 C3 #5 C2 7 3 1 0 122.246 -2.164 0.008 -0.037 0.856 C2 C3 #5 N2 1 3 10 0 114.562 1.827 0.048 0.049 0.223 N2 C3 #5 C2 10 3 1 0 114.562 1.827 0.007 0.023 0.732 O2 C3 #5 N2 7 3 10 0 123.156 -3.996 0.008 -0.061 0.771 N2 C3 #5 O2 10 3 7 0 123.156 -3.996 0.007 -0.025 0.353 C2 C4 #7 C5 1 1 1 0 112.554 2.946 0.027 0.042 0.206 C5 C4 #7 C2 1 1 1 0 112.554 2.946 0.019 0.029 0.206 C2 C4 #7 H1 1 1 5 0 108.589 -1.960 0.027 -0.030 0.227 H1 C4 #7 C2 5 1 1 0 108.589 -1.960 0.004 -0.001 0.070 C2 C4 #7 H11 1 1 5 0 109.468 -1.081 0.027 -0.017 0.227 H11 C4 #7 C2 5 1 1 0 109.468 -1.081 0.005 -0.001 0.070 C5 C4 #7 H1 1 1 5 0 109.784 -0.765 0.019 -0.008 0.227 H1 C4 #7 C5 5 1 1 0 109.784 -0.765 0.004 0.000 0.070 C5 C4 #7 H11 1 1 5 0 109.783 -0.766 0.019 -0.008 0.227 H11 C4 #7 C5 5 1 1 0 109.783 -0.766 0.005 -0.001 0.070 H1 C4 #7 H11 5 1 5 0 106.473 -2.363 0.004 -0.002 0.115 H11 C4 #7 H1 5 1 5 0 106.473 -2.363 0.005 -0.004 0.115 C4 C5 #8 S1 1 1 15 0 111.568 4.171 0.019 0.027 0.139 S1 C5 #8 C4 15 1 1 0 111.568 4.171 0.022 0.049 0.217 C4 C5 #8 H12 1 1 5 0 110.186 -0.363 0.019 -0.004 0.227 H12 C5 #8 C4 5 1 1 0 110.186 -0.363 0.001 0.000 0.070 C4 C5 #8 H15 1 1 5 0 111.492 0.943 0.019 0.010 0.227 H15 C5 #8 C4 5 1 1 0 111.492 0.943 0.002 0.000 0.070 S1 C5 #8 H12 15 1 5 0 106.500 -3.109 0.022 -0.043 0.255 H12 C5 #8 S1 5 1 15 0 106.500 -3.109 0.001 0.000 0.018 S1 C5 #8 H15 15 1 5 0 109.273 -0.336 0.022 -0.005 0.255 H15 C5 #8 S1 5 1 15 0 109.273 -0.336 0.002 0.000 0.018 H12 C5 #8 H15 5 1 5 0 107.622 -1.214 0.001 0.000 0.115 H15 C5 #8 H12 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115 C5 S1 #9 C6 1 15 1 0 99.698 2.363 0.022 0.016 0.125 C6 S1 #9 C5 1 15 1 0 99.698 2.363 0.005 0.004 0.125 S1 C6 #10 H13 15 1 5 0 110.904 1.295 0.005 0.004 0.255 H13 C6 #10 S1 5 1 15 0 110.904 1.295 -0.001 0.000 0.018 S1 C6 #10 H17 15 1 5 0 108.967 -0.642 0.005 -0.002 0.255 H17 C6 #10 S1 5 1 15 0 108.967 -0.642 0.000 0.000 0.018 S1 C6 #10 H18 15 1 5 0 110.512 0.903 0.005 0.003 0.255 H18 C6 #10 S1 5 1 15 0 110.512 0.903 0.000 0.000 0.018 H13 C6 #10 H17 5 1 5 0 108.192 -0.644 -0.001 0.000 0.115 H17 C6 #10 H13 5 1 5 0 108.192 -0.644 0.000 0.000 0.115 H13 C6 #10 H18 5 1 5 0 109.820 0.984 -0.001 0.000 0.115 H18 C6 #10 H13 5 1 5 0 109.820 0.984 0.000 0.000 0.115 H17 C6 #10 H18 5 1 5 0 108.373 -0.463 0.000 0.000 0.115 H18 C6 #10 H17 5 1 5 0 108.373 -0.463 0.000 0.000 0.115 C3 N2 #11 C7 3 10 1 0 122.145 2.545 0.007 0.015 0.340 C7 N2 #11 C3 1 10 3 0 122.145 2.545 0.030 -0.004 -0.021 C3 N2 #11 H10 3 10 28 0 119.259 -1.018 0.007 -0.002 0.137 H10 N2 #11 C3 28 10 3 0 119.259 -1.018 -0.001 0.000 0.066 C7 N2 #11 H10 1 10 28 0 117.172 -2.894 0.030 -0.034 0.155 H10 N2 #11 C7 28 10 1 0 117.172 -2.894 -0.001 -0.001 -0.051 N2 C7 #12 C8 10 1 1 0 111.241 1.281 0.030 0.033 0.338 C8 C7 #12 N2 1 1 10 0 111.241 1.281 0.034 0.021 0.187 N2 C7 #12 C11 10 1 3 0 105.433 2.778 0.030 0.041 0.195 C11 C7 #12 N2 3 1 10 0 105.433 2.778 0.039 0.010 0.038 N2 C7 #12 H9 10 1 5 0 108.923 1.277 0.030 0.025 0.261 H9 C7 #12 N2 5 1 10 0 108.923 1.277 0.003 0.000 0.043 C8 C7 #12 C11 1 1 3 0 111.411 3.894 0.034 0.071 0.211 C11 C7 #12 C8 3 1 1 0 111.411 3.894 0.039 0.035 0.092 C8 C7 #12 H9 1 1 5 0 110.959 0.410 0.034 0.008 0.227 H9 C7 #12 C8 5 1 1 0 110.959 0.410 0.003 0.000 0.070 C11 C7 #12 H9 3 1 5 0 108.682 0.297 0.039 0.005 0.157 H9 C7 #12 C11 5 1 3 0 108.682 0.297 0.003 0.000 0.115 C7 C8 #13 C9 1 1 1 0 111.128 1.520 0.034 0.027 0.206 C9 C8 #13 C7 1 1 1 0 111.128 1.520 0.026 0.020 0.206 C7 C8 #13 C10 1 1 1 0 111.795 2.187 0.034 0.039 0.206 C10 C8 #13 C7 1 1 1 0 111.795 2.187 0.024 0.028 0.206 C7 C8 #13 H2 1 1 5 0 109.244 -1.305 0.034 -0.026 0.227 H2 C8 #13 C7 5 1 1 0 109.244 -1.305 0.005 -0.001 0.070 C9 C8 #13 C10 1 1 1 0 108.941 -0.667 0.026 -0.009 0.206 C10 C8 #13 C9 1 1 1 0 108.941 -0.667 0.024 -0.008 0.206 C9 C8 #13 H2 1 1 5 0 107.825 -2.724 0.026 -0.040 0.227 H2 C8 #13 C9 5 1 1 0 107.825 -2.724 0.005 -0.002 0.070 C10 C8 #13 H2 1 1 5 0 107.772 -2.777 0.024 -0.039 0.227 H2 C8 #13 C10 5 1 1 0 107.772 -2.777 0.005 -0.003 0.070 C8 C9 #14 H5 1 1 5 0 110.785 0.236 0.026 0.003 0.227 H5 C9 #14 C8 5 1 1 0 110.785 0.236 0.002 0.000 0.070 C8 C9 #14 H6 1 1 5 0 111.402 0.853 0.026 0.013 0.227 H6 C9 #14 C8 5 1 1 0 111.402 0.853 0.002 0.000 0.070 C8 C9 #14 H16 1 1 5 0 111.173 0.624 0.026 0.009 0.227 H16 C9 #14 C8 5 1 1 0 111.173 0.624 0.002 0.000 0.070 H5 C9 #14 H6 5 1 5 0 107.224 -1.612 0.002 -0.001 0.115 H6 C9 #14 H5 5 1 5 0 107.224 -1.612 0.002 -0.001 0.115 H5 C9 #14 H16 5 1 5 0 107.976 -0.860 0.002 -0.001 0.115 H16 C9 #14 H5 5 1 5 0 107.976 -0.860 0.002 -0.001 0.115 H6 C9 #14 H16 5 1 5 0 108.117 -0.719 0.002 0.000 0.115 H16 C9 #14 H6 5 1 5 0 108.117 -0.719 0.002 0.000 0.115 C8 C10 #15 H14 1 1 5 0 111.370 0.821 0.024 0.011 0.227 H14 C10 #15 C8 5 1 1 0 111.370 0.821 0.001 0.000 0.070 C8 C10 #15 H19 1 1 5 0 110.798 0.249 0.024 0.003 0.227 H19 C10 #15 C8 5 1 1 0 110.798 0.249 0.002 0.000 0.070 C8 C10 #15 H20 1 1 5 0 111.234 0.685 0.024 0.010 0.227 H20 C10 #15 C8 5 1 1 0 111.234 0.685 0.002 0.000 0.070 H14 C10 #15 H19 5 1 5 0 107.081 -1.755 0.001 -0.001 0.115 H19 C10 #15 H14 5 1 5 0 107.081 -1.755 0.002 -0.001 0.115 H14 C10 #15 H20 5 1 5 0 108.235 -0.601 0.001 0.000 0.115 H20 C10 #15 H14 5 1 5 0 108.235 -0.601 0.002 0.000 0.115 H19 C10 #15 H20 5 1 5 0 107.953 -0.883 0.002 -0.001 0.115 H20 C10 #15 H19 5 1 5 0 107.953 -0.883 0.002 -0.001 0.115 C7 C11 #16 O3 1 3 6 0 113.472 3.756 0.039 0.123 0.338 O3 C11 #16 C7 6 3 1 0 113.472 3.756 -0.008 -0.054 0.732 C7 C11 #16 O4 1 3 7 0 125.938 1.528 0.039 0.023 0.154 O4 C11 #16 C7 7 3 1 0 125.938 1.528 0.001 0.005 0.856 O3 C11 #16 O4 6 3 7 0 120.572 -3.853 -0.008 0.038 0.494 O4 C11 #16 O3 7 3 6 0 120.572 -3.853 0.001 -0.008 0.578 C11 O3 #17 H4 3 6 24 0 104.601 -7.347 -0.008 0.031 0.215 H4 O3 #17 C11 24 6 3 0 104.601 -7.347 -0.001 0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5429 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.184 0.000 0.102 O1 C1 H3 N1 #3 7 3 5 10 0.179 0.000 0.102 N1 C1 H3 O1 #1 10 3 5 7 -0.163 0.000 0.102 C1 N1 C2 H7 #25 3 10 1 28 4.951 0.008 0.015 C1 N1 H7 C2 #4 3 10 28 1 -4.800 0.008 0.015 C2 N1 H7 C1 #2 1 10 28 3 4.682 0.007 0.015 C2 C3 O2 N2 #11 1 3 7 10 1.928 0.011 0.129 C2 C3 N2 O2 #6 1 3 10 7 -1.793 0.009 0.129 O2 C3 N2 C2 #4 7 3 10 1 1.948 0.011 0.129 C3 N2 C7 H10 #28 3 10 1 28 12.190 0.049 0.015 C3 N2 H10 C7 #12 3 10 28 1 -11.825 0.046 0.015 C7 N2 H10 C3 #5 1 10 28 3 11.593 0.044 0.015 C7 C11 O3 O4 #18 1 3 6 7 -1.214 0.005 0.141 C7 C11 O4 O3 #17 1 3 7 6 1.375 0.006 0.141 O3 C11 O4 C7 #12 6 3 7 1 -1.293 0.005 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2080 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -2.219 -0.481 -0.491 6.218 0.000 O1 C1 #2 N1 #3 H7 7 3 10 28 0 -176.510 0.016 1.168 4.857 -0.341 C1 N1 #3 C2 #4 C3 3 10 1 3 0 -144.021 0.602 3.219 -2.699 1.875 C1 N1 #3 C2 #4 C4 3 10 1 1 0 96.332 0.720 -0.884 0.578 0.818 C1 N1 #3 C2 #4 H8 3 10 1 5 0 -26.631 -1.944 -2.334 1.517 -0.065 N1 C2 #4 C3 #5 O2 10 1 3 7 0 -27.732 2.670 0.530 2.905 2.756 N1 C2 #4 C3 #5 N2 10 1 3 10 0 154.389 0.692 0.465 -0.241 1.850 N1 C2 #4 C4 #7 C5 10 1 1 1 0 -69.314 0.017 0.000 0.000 0.300 N1 C2 #4 C4 #7 H1 10 1 1 5 0 168.926 0.034 0.000 0.000 0.418 N1 C2 #4 C4 #7 H11 10 1 1 5 0 53.065 0.014 0.000 0.000 0.418 C2 N1 #3 C1 #2 H3 1 10 3 5 0 177.979 0.013 -0.195 6.304 1.722 C2 C3 #5 N2 #11 C7 1 3 10 1 0 172.950 0.112 0.831 6.061 0.522 C2 C3 #5 N2 #11 H10 1 3 10 28 0 6.956 1.111 -0.259 5.934 1.326 C2 C4 #7 C5 #8 S1 1 1 1 15 0 -177.399 0.001 -0.714 0.698 0.000 C2 C4 #7 C5 #8 H12 1 1 1 5 0 64.521 -0.053 0.639 -0.630 0.264 C2 C4 #7 C5 #8 H15 1 1 1 5 0 -54.913 0.086 0.639 -0.630 0.264 C3 C2 #4 N1 #3 H7 3 1 10 28 0 30.411 0.469 0.207 0.461 0.324 C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.030 0.003 0.066 -0.156 0.143 C3 C2 #4 C4 #7 H1 3 1 1 5 0 50.270 -0.176 -0.256 0.058 0.000 C3 C2 #4 C4 #7 H11 3 1 1 5 0 -65.591 -0.133 -0.256 0.058 0.000 C3 N2 #11 C7 #12 C8 3 10 1 1 0 143.196 0.671 -0.884 0.578 0.818 C3 N2 #11 C7 #12 C11 3 10 1 3 0 -95.899 -0.004 3.219 -2.699 1.875 C3 N2 #11 C7 #12 H9 3 10 1 5 0 20.584 -2.120 -2.334 1.517 -0.065 O2 C3 #5 C2 #4 C4 7 3 1 1 0 94.293 0.719 0.825 0.139 0.325 O2 C3 #5 C2 #4 H8 7 3 1 5 0 -145.501 -0.203 0.659 -1.407 0.308 O2 C3 #5 N2 #11 C7 7 3 10 1 0 -4.908 -0.445 -0.491 6.218 0.000 O2 C3 #5 N2 #11 H10 7 3 10 28 0 -170.902 0.110 1.168 4.857 -0.341 C4 C2 #4 N1 #3 H7 1 1 10 28 0 -89.236 0.153 0.750 -0.404 0.369 C4 C2 #4 C3 #5 N2 1 1 3 10 0 -83.587 1.135 -0.763 1.244 0.986 C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.453 -0.416 -1.047 0.170 0.398 C5 C4 #7 C2 #4 H8 1 1 1 5 0 52.954 0.120 0.639 -0.630 0.264 C5 S1 #9 C6 #10 H13 1 15 1 5 0 -66.529 0.618 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H17 1 15 1 5 0 174.482 0.010 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H18 1 15 1 5 0 55.505 0.744 1.143 -0.231 0.447 S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.319 0.445 1.142 -0.644 0.367 S1 C5 #8 C4 #7 H11 15 1 1 5 0 60.400 0.366 1.142 -0.644 0.367 C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.277 0.085 1.143 -0.231 0.447 C6 S1 #9 C5 #8 H15 1 15 1 5 0 -47.297 0.882 1.143 -0.231 0.447 N2 C3 #5 C2 #4 H8 10 3 1 5 0 36.620 -0.132 -0.687 1.244 0.136 N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.621 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.422 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.227 0.000 0.000 0.000 0.418 N2 C7 #12 C11 #16 O3 10 1 3 6 0 142.761 0.352 0.000 0.400 0.300 N2 C7 #12 C11 #16 O4 10 1 3 7 0 -38.738 2.379 0.530 2.905 2.756 C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.701 0.000 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H6 1 1 1 5 0 62.028 -0.021 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H16 1 1 1 5 0 -58.634 0.027 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.017 -0.047 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H19 1 1 1 5 0 176.903 0.000 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H20 1 1 1 5 0 56.816 0.055 0.639 -0.630 0.264 C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.530 0.002 -1.166 5.078 -0.545 C8 C7 #12 N2 #11 H10 1 1 10 28 0 -50.533 0.395 0.750 -0.404 0.369 C8 C7 #12 C11 #16 O3 1 1 3 6 0 -96.444 -0.246 -0.117 -0.333 0.202 C8 C7 #12 C11 #16 O4 1 1 3 7 0 82.056 0.703 0.825 0.139 0.325 C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.949 0.001 0.066 -0.156 0.143 C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.811 -0.032 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.777 0.002 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H19 1 1 1 5 0 53.698 0.107 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H20 1 1 1 5 0 -66.390 -0.074 0.639 -0.630 0.264 C10 C8 #13 C7 #12 C11 1 1 1 3 0 62.094 -0.073 0.066 -0.156 0.143 C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.147 0.019 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.098 0.083 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H6 1 1 1 5 0 -174.369 0.001 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H16 1 1 1 5 0 64.969 -0.058 0.639 -0.630 0.264 C11 C7 #12 N2 #11 H10 3 1 10 28 0 70.372 0.571 0.207 0.461 0.324 C11 C7 #12 C8 #13 H2 3 1 1 5 0 -57.101 -0.157 -0.256 0.058 0.000 O3 C11 #16 C7 #12 H9 6 3 1 5 0 26.114 0.077 0.000 -0.624 0.330 O4 C11 #16 C7 #12 H9 7 3 1 5 0 -155.385 -0.103 0.659 -1.407 0.308 O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.880 1.619 1.662 6.152 -0.058 H1 C4 #7 C2 #4 H8 5 1 1 5 0 -68.806 -0.995 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.400 -0.006 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H15 5 1 1 5 0 66.166 -0.952 0.284 -1.386 0.314 H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.342 -0.001 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.603 -0.862 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.669 -0.770 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H16 5 1 1 5 0 -178.330 -0.001 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H14 5 1 1 5 0 56.044 -0.729 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.036 -0.893 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.877 -0.002 0.284 -1.386 0.314 H3 C1 #2 N1 #3 H7 5 3 10 28 0 3.688 0.114 -0.417 5.981 0.511 H7 N1 #3 C2 #4 H8 28 10 1 5 0 147.801 -0.042 -0.982 -0.207 0.166 H8 C2 #4 C4 #7 H11 5 1 1 5 0 175.333 -0.004 0.284 -1.386 0.314 H9 C7 #12 N2 #11 H10 5 1 10 28 0 -173.145 -0.001 -0.982 -0.207 0.166 H11 C4 #7 C5 #8 H12 5 1 1 5 0 -57.681 -0.771 0.284 -1.386 0.314 H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.114 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.1794 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.777 17.645 51.834 -34.189 -32.602 6.179 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.863 0.806 1.568 -0.762 -17.600 3.747 0.067 C3 #5 O1 #1 4.199 -0.049 0.016 -0.065 -25.346 3.776 0.066 C3 #5 C1 #2 3.638 -0.034 0.212 -0.245 21.904 3.984 0.068 O2 #6 C1 #2 4.010 -0.058 0.030 -0.089 -26.575 3.776 0.066 O2 #6 N1 #3 2.711 1.547 2.624 -1.077 37.541 3.717 0.070 C4 #7 O1 #1 3.633 -0.064 0.099 -0.163 0.000 3.747 0.067 C4 #7 C1 #2 3.382 0.092 0.471 -0.379 0.000 3.961 0.068 C4 #7 O2 #6 3.266 0.037 0.363 -0.325 0.000 3.747 0.067 C5 #8 O1 #1 3.292 0.021 0.330 -0.309 -13.026 3.747 0.067 C5 #8 C1 #2 3.422 0.059 0.410 -0.351 12.538 3.961 0.068 C5 #8 N1 #3 3.105 0.479 1.107 -0.628 -13.256 3.914 0.070 C5 #8 C3 #5 3.878 -0.067 0.089 -0.156 8.298 3.961 0.068 S1 #9 N1 #3 4.785 -0.083 0.021 -0.104 23.067 4.162 0.130 S1 #9 C2 #4 4.180 -0.128 0.128 -0.256 -9.779 4.180 0.128 C6 #10 C4 #7 3.356 0.097 0.481 -0.384 0.000 3.938 0.068 N2 #11 N1 #3 3.619 -0.052 0.179 -0.231 36.181 3.890 0.072 N2 #11 C4 #7 3.174 0.326 0.871 -0.545 0.000 3.914 0.070 N2 #11 C5 #8 4.480 -0.046 0.012 -0.058 -12.310 3.914 0.070 C7 #12 C2 #4 3.844 -0.067 0.092 -0.159 8.340 3.938 0.068 C7 #12 O2 #6 2.838 0.906 1.711 -0.804 -17.748 3.747 0.067 C7 #12 C4 #7 4.444 -0.047 0.014 -0.061 0.000 3.938 0.068 C8 #13 C3 #5 3.703 -0.052 0.159 -0.211 0.000 3.961 0.068 C8 #13 O2 #6 4.174 -0.049 0.016 -0.066 0.000 3.747 0.067 C9 #14 C3 #5 3.918 -0.068 0.078 -0.145 0.000 3.961 0.068 C9 #14 N2 #11 2.963 0.963 1.811 -0.848 0.000 3.914 0.070 C10 #15 N2 #11 3.843 -0.069 0.088 -0.158 0.000 3.914 0.070 C11 #16 C2 #4 4.465 -0.048 0.014 -0.062 17.503 3.961 0.068 C11 #16 C3 #5 3.268 0.253 0.744 -0.491 28.149 3.984 0.068 C11 #16 O2 #6 3.567 -0.056 0.135 -0.190 -34.485 3.776 0.066 C11 #16 C4 #7 4.554 -0.043 0.011 -0.054 0.000 3.961 0.068 C11 #16 C9 #14 3.897 -0.067 0.083 -0.151 0.000 3.961 0.068 C11 #16 C10 #15 3.047 0.744 1.485 -0.741 0.000 3.961 0.068 O3 #17 C3 #5 4.155 -0.054 0.021 -0.075 -29.211 3.799 0.067 O3 #17 O2 #6 4.080 -0.047 0.011 -0.058 29.787 3.526 0.076 O3 #17 N2 #11 3.513 -0.057 0.157 -0.215 33.168 3.742 0.071 O3 #17 C8 #13 3.302 0.028 0.350 -0.322 0.000 3.771 0.068 O3 #17 C10 #15 3.230 0.083 0.455 -0.372 0.000 3.771 0.068 O4 #18 C3 #5 3.686 -0.064 0.089 -0.154 -28.825 3.776 0.066 O4 #18 C4 #7 4.288 -0.043 0.011 -0.055 0.000 3.747 0.067 O4 #18 N2 #11 2.785 1.100 2.006 -0.905 36.554 3.717 0.070 O4 #18 C8 #13 3.249 0.049 0.386 -0.337 0.000 3.747 0.067 O4 #18 C10 #15 3.881 -0.063 0.042 -0.106 0.000 3.747 0.067 H1 #19 N1 #3 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H1 #19 C3 #5 2.635 0.650 1.087 -0.438 0.000 3.633 0.027 H1 #19 O2 #6 3.524 -0.031 0.014 -0.045 0.000 3.280 0.036 H1 #19 S1 #9 2.934 0.734 1.323 -0.589 0.000 3.929 0.044 H1 #19 C6 #10 2.910 0.138 0.361 -0.223 0.000 3.599 0.028 H1 #19 N2 #11 2.834 0.196 0.458 -0.263 0.000 3.563 0.030 H1 #19 C11 #16 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027 H1 #19 O4 #18 3.358 -0.035 0.027 -0.062 0.000 3.280 0.036 H2 #20 N2 #11 2.733 0.341 0.673 -0.332 0.000 3.563 0.030 H2 #20 C11 #16 2.751 0.377 0.709 -0.333 0.000 3.633 0.027 H2 #20 O4 #18 3.043 -0.025 0.093 -0.118 0.000 3.280 0.036 H3 #21 C2 #4 3.412 -0.024 0.055 -0.080 1.559 3.599 0.028 H4 #22 C7 #12 3.223 -0.033 0.041 -0.073 13.737 3.276 0.033 H4 #22 O4 #18 2.220 -0.008 0.063 -0.071 -31.276 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 2.703 0.429 0.787 -0.358 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 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027 H6 #24 N2 #11 2.659 0.493 0.888 -0.395 0.000 3.563 0.030 H6 #24 C7 #12 2.816 0.240 0.515 -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 2.515 0.408 0.788 -0.380 20.439 3.299 0.033 H7 #25 O2 #6 2.320 -0.017 0.037 -0.053 -29.556 2.443 0.019 H7 #25 C4 #7 3.016 -0.020 0.093 -0.113 0.000 3.276 0.033 H7 #25 H3 #21 2.293 0.077 0.229 -0.152 2.360 2.792 0.021 H8 #26 O1 #1 2.541 0.359 0.737 -0.378 0.000 3.280 0.036 H8 #26 C1 #2 2.605 0.742 1.213 -0.471 0.000 3.633 0.027 H8 #26 O2 #6 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036 H8 #26 C5 #8 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H8 #26 N2 #11 2.572 0.743 1.231 -0.489 0.000 3.563 0.030 H8 #26 H1 #19 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H8 #26 H7 #25 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H9 #27 C3 #5 2.587 0.803 1.296 -0.492 0.000 3.633 0.027 H9 #27 O2 #6 2.443 0.618 1.105 -0.487 0.000 3.280 0.036 H9 #27 C9 #14 2.818 0.236 0.510 -0.274 0.000 3.599 0.028 H9 #27 C10 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028 H9 #27 O3 #17 2.480 0.591 1.063 -0.471 0.000 3.325 0.035 H9 #27 O4 #18 3.269 -0.036 0.038 -0.074 0.000 3.280 0.036 H9 #27 H2 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #28 C2 #4 2.568 0.275 0.596 -0.321 12.712 3.276 0.033 H10 #28 C4 #7 3.078 -0.027 0.072 -0.099 0.000 3.276 0.033 H10 #28 C8 #13 2.724 0.091 0.311 -0.219 0.000 3.276 0.033 H10 #28 C9 #14 3.221 -0.033 0.041 -0.074 0.000 3.276 0.033 H10 #28 C11 #16 2.749 0.087 0.301 -0.214 21.698 3.299 0.033 H10 #28 H1 #19 2.560 -0.012 0.063 -0.074 0.000 2.792 0.021 H10 #28 H2 #20 2.558 -0.012 0.063 -0.075 0.000 2.792 0.021 H10 #28 H6 #24 2.746 -0.021 0.026 -0.047 0.000 2.792 0.021 H10 #28 H8 #26 2.354 0.042 0.170 -0.128 0.000 2.792 0.021 H11 #29 C1 #2 3.728 -0.027 0.020 -0.046 0.000 3.633 0.027 H11 #29 N1 #3 2.695 0.414 0.777 -0.363 0.000 3.563 0.030 H11 #29 C3 #5 2.776 0.333 0.647 -0.314 0.000 3.633 0.027 H11 #29 O2 #6 3.140 -0.033 0.063 -0.096 0.000 3.280 0.036 H11 #29 S1 #9 2.971 0.623 1.167 -0.544 0.000 3.929 0.044 H11 #29 C6 #10 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028 H11 #29 N2 #11 3.661 -0.029 0.021 -0.050 0.000 3.563 0.030 H11 #29 H7 #25 2.872 -0.020 0.015 -0.035 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 2.833 0.032 0.220 -0.188 0.000 3.280 0.036 H12 #30 C1 #2 2.870 0.202 0.455 -0.253 0.000 3.633 0.027 H12 #30 N1 #3 2.840 0.188 0.448 -0.259 0.000 3.563 0.030 H12 #30 C2 #4 2.833 0.217 0.482 -0.265 0.000 3.599 0.028 H12 #30 C6 #10 3.719 -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 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H12 #30 H11 #29 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H13 #31 C4 #7 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H13 #31 C5 #8 3.018 0.064 0.240 -0.176 0.000 3.599 0.028 H13 #31 H1 #19 2.312 0.199 0.418 -0.219 0.000 2.970 0.022 H14 #32 C7 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H14 #32 C9 #14 3.461 -0.026 0.046 -0.073 0.000 3.599 0.028 H14 #32 C11 #16 2.750 0.378 0.711 -0.333 0.000 3.633 0.027 H14 #32 O3 #17 2.734 0.125 0.377 -0.252 0.000 3.325 0.035 H14 #32 O4 #18 3.440 -0.033 0.020 -0.053 0.000 3.280 0.036 H14 #32 H2 #20 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H15 #33 O1 #1 3.045 -0.025 0.092 -0.118 0.000 3.280 0.036 H15 #33 C1 #2 3.537 -0.027 0.039 -0.065 0.000 3.633 0.027 H15 #33 N1 #3 3.460 -0.029 0.043 -0.072 0.000 3.563 0.030 H15 #33 C2 #4 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H15 #33 C6 #10 2.822 0.231 0.503 -0.272 0.000 3.599 0.028 H15 #33 H1 #19 2.557 0.022 0.136 -0.114 0.000 2.970 0.022 H15 #33 H8 #26 2.530 0.032 0.154 -0.123 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 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022 H16 #34 N2 #11 3.311 -0.021 0.075 -0.096 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 0.276 0.569 -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 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H17 #35 C5 #8 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028 H18 #36 C4 #7 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028 H18 #36 C5 #8 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H18 #36 H15 #33 2.526 0.033 0.157 -0.124 0.000 2.970 0.022 H19 #37 C7 #12 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H19 #37 C9 #14 2.692 0.453 0.820 -0.368 0.000 3.599 0.028 H19 #37 H2 #20 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H19 #37 H5 #23 2.435 0.081 0.237 -0.157 0.000 2.970 0.022 H19 #37 H16 #34 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H20 #38 C7 #12 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H20 #38 C9 #14 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H20 #38 C11 #16 3.395 -0.021 0.065 -0.085 0.000 3.633 0.027 H20 #38 O3 #17 3.261 -0.035 0.045 -0.080 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 3.116 -0.020 0.012 -0.032 0.000 2.970 0.022 H20 #38 H9 #27 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 H20 #38 H16 #34 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BYITOT02: 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 9909908391 MOL halgren O E = 27.9165 G = 9.17E-07 MMFF94S 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) 27.91649 Bond Stretching 2.89870 Angle Bending 6.97107 Out-of-Plane Bending 0.38509 Stretch-Bend 0.79873 Bond Torsion Rotatable Bonds 4.05020 Ring Bonds -2.42554 Total Torsion 1.62466 Nonbonded vdW Repulsion 65.46330 vdW Attraction -32.57417 Net vdW 32.88913 Electrostatic -17.65089 RMS gradient = 4.04E-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 ---------------------------------------------------------------------------------------- O1 #1 S2 #2 6 15 0 1.666 1.661 0.005 0.007 4.757 O1 #1 C6 #6 6 1 0 1.421 1.418 0.003 0.004 5.047 S2 #2 C3 #3 15 3 0 1.791 1.748 0.043 0.428 3.536 C3 #3 N4 #4 3 40 0 1.395 1.370 0.025 0.270 6.110 C3 #3 N7 #7 3 9 0 1.303 1.290 0.013 0.125 10.077 N4 #4 C5 #5 40 1 0 1.466 1.446 0.020 0.139 4.922 N4 #4 C16 #16 40 1 0 1.459 1.446 0.013 0.062 4.922 C5 #5 C6 #6 1 1 0 1.520 1.508 0.012 0.045 4.258 C5 #5 H51 #17 1 5 0 1.097 1.093 0.004 0.005 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 0.017 6.273 C8 #8 O9 #9 3 7 0 1.226 1.222 0.004 0.014 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 0.287 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 0.001 4.766 C16 #16 H162 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H163 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.8987 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 112.515 111.230 1.285 0.053 1.480 O1 S2 #2 C3 6 15 3 0 97.834 94.075 3.759 0.544 1.804 S2 C3 #3 N4 15 3 40 0 118.243 117.388 0.855 0.017 1.066 S2 C3 #3 N7 15 3 9 0 122.017 119.679 2.338 0.122 1.036 N4 C3 #3 N7 40 3 9 0 119.731 128.078 -8.347 1.364 0.844 C3 N4 #4 C5 3 40 1 0 123.944 118.319 5.625 0.671 1.007 C3 N4 #4 C16 3 40 1 0 119.124 118.319 0.805 0.014 1.007 C5 N4 #4 C16 1 40 1 0 115.218 113.703 1.515 0.053 1.064 N4 C5 #5 C6 40 1 1 0 112.881 108.678 4.203 0.425 1.130 N4 C5 #5 H51 40 1 5 0 107.688 109.870 -2.182 0.076 0.719 N4 C5 #5 H52 40 1 5 0 110.517 109.870 0.647 0.007 0.719 C6 C5 #5 H51 1 1 5 0 109.273 110.549 -1.276 0.023 0.636 C6 C5 #5 H52 1 1 5 0 108.680 110.549 -1.869 0.049 0.636 H51 C5 #5 H52 5 1 5 0 107.664 108.836 -1.172 0.016 0.516 O1 C6 #6 C5 6 1 1 0 107.430 108.133 -0.703 0.011 0.992 O1 C6 #6 H61 6 1 5 0 108.060 108.577 -0.517 0.005 0.781 O1 C6 #6 H62 6 1 5 0 111.568 108.577 2.991 0.150 0.781 C5 C6 #6 H61 1 1 5 0 109.933 110.549 -0.616 0.005 0.636 C5 C6 #6 H62 1 1 5 0 112.276 110.549 1.727 0.041 0.636 H61 C6 #6 H62 5 1 5 0 107.502 108.836 -1.334 0.020 0.516 C3 N7 #7 C8 3 9 3 1 119.322 111.488 7.834 1.531 1.204 N7 C8 #8 O9 9 3 7 1 123.503 127.084 -3.581 0.330 1.147 N7 C8 #8 C10 9 3 37 2 116.571 114.740 1.831 0.077 1.060 O9 C8 #8 C10 7 3 37 1 119.876 119.968 -0.092 0.000 0.734 C8 C10 #10 C11 3 37 37 1 119.087 114.475 4.612 0.360 0.798 C8 C10 #10 C15 3 37 37 1 121.462 114.475 6.987 0.812 0.798 C11 C10 #10 C15 37 37 37 0 119.450 119.977 -0.527 0.004 0.669 C10 C11 #11 C12 37 37 37 0 120.252 119.977 0.275 0.001 0.669 C10 C11 #11 H11 37 37 5 0 120.219 120.571 -0.352 0.002 0.563 C12 C11 #11 H11 37 37 5 0 119.529 120.571 -1.042 0.014 0.563 C11 C12 #12 C13 37 37 37 0 119.991 119.977 0.014 0.000 0.669 C11 C12 #12 H12 37 37 5 0 119.904 120.571 -0.667 0.006 0.563 C13 C12 #12 H12 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C12 C13 #13 C14 37 37 37 0 120.106 119.977 0.129 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.920 120.571 -0.651 0.005 0.563 C14 C13 #13 H13 37 37 5 0 119.974 120.571 -0.597 0.004 0.563 C13 C14 #14 C15 37 37 37 0 120.071 119.977 0.094 0.000 0.669 C13 C14 #14 H14 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C15 C14 #14 H14 37 37 5 0 119.959 120.571 -0.612 0.005 0.563 C10 C15 #15 C14 37 37 37 0 120.130 119.977 0.153 0.000 0.669 C10 C15 #15 H15 37 37 5 0 120.738 120.571 0.167 0.000 0.563 C14 C15 #15 H15 37 37 5 0 119.132 120.571 -1.439 0.026 0.563 N4 C16 #16 H161 40 1 5 0 110.269 109.870 0.399 0.003 0.719 N4 C16 #16 H162 40 1 5 0 111.578 109.870 1.708 0.045 0.719 N4 C16 #16 H163 40 1 5 0 110.995 109.870 1.125 0.020 0.719 H161 C16 #16 H162 5 1 5 0 108.055 108.836 -0.781 0.007 0.516 H161 C16 #16 H163 5 1 5 0 108.953 108.836 0.117 0.000 0.516 H162 C16 #16 H163 5 1 5 0 106.866 108.836 -1.970 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 6.9711 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 112.515 1.285 0.005 0.008 0.500 C6 O1 #1 S2 1 6 15 0 112.515 1.285 0.003 0.003 0.300 O1 S2 #2 C3 6 15 3 0 97.834 3.759 0.005 0.013 0.300 C3 S2 #2 O1 3 15 6 0 97.834 3.759 0.043 0.121 0.300 S2 C3 #3 N4 15 3 40 0 118.243 0.855 0.043 0.046 0.500 N4 C3 #3 S2 40 3 15 0 118.243 0.855 0.025 0.016 0.300 S2 C3 #3 N7 15 3 9 0 122.017 2.338 0.043 0.126 0.500 N7 C3 #3 S2 9 3 15 0 122.017 2.338 0.013 0.023 0.300 N4 C3 #3 N7 40 3 9 0 119.731 -8.347 0.025 -0.139 0.260 N7 C3 #3 N4 9 3 40 0 119.731 -8.347 0.013 -0.190 0.680 C3 N4 #4 C5 3 40 1 0 123.944 5.625 0.025 0.108 0.300 C5 N4 #4 C3 1 40 3 0 123.944 5.625 0.020 0.086 0.300 C3 N4 #4 C16 3 40 1 0 119.124 0.805 0.025 0.015 0.300 C16 N4 #4 C3 1 40 3 0 119.124 0.805 0.013 0.008 0.300 C5 N4 #4 C16 1 40 1 0 115.218 1.515 0.020 0.023 0.300 C16 N4 #4 C5 1 40 1 0 115.218 1.515 0.013 0.015 0.300 N4 C5 #5 C6 40 1 1 0 112.881 4.203 0.020 0.064 0.300 C6 C5 #5 N4 1 1 40 0 112.881 4.203 0.012 0.039 0.300 N4 C5 #5 H51 40 1 5 0 107.688 -2.182 0.020 -0.037 0.335 H51 C5 #5 N4 5 1 40 0 107.688 -2.182 0.004 0.000 0.023 N4 C5 #5 H52 40 1 5 0 110.517 0.647 0.020 0.011 0.335 H52 C5 #5 N4 5 1 40 0 110.517 0.647 0.003 0.000 0.023 C6 C5 #5 H51 1 1 5 0 109.273 -1.276 0.012 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.273 -1.276 0.004 -0.001 0.070 C6 C5 #5 H52 1 1 5 0 108.680 -1.869 0.012 -0.013 0.227 H52 C5 #5 C6 5 1 1 0 108.680 -1.869 0.003 -0.001 0.070 H51 C5 #5 H52 5 1 5 0 107.664 -1.172 0.004 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.664 -1.172 0.003 -0.001 0.115 O1 C6 #6 C5 6 1 1 0 107.430 -0.703 0.003 -0.003 0.417 C5 C6 #6 O1 1 1 6 0 107.430 -0.703 0.012 -0.004 0.173 O1 C6 #6 H61 6 1 5 0 108.060 -0.517 0.003 -0.002 0.436 H61 C6 #6 O1 5 1 6 0 108.060 -0.517 0.002 0.000 0.013 O1 C6 #6 H62 6 1 5 0 111.568 2.991 0.003 0.011 0.436 H62 C6 #6 O1 5 1 6 0 111.568 2.991 0.005 0.000 0.013 C5 C6 #6 H61 1 1 5 0 109.933 -0.616 0.012 -0.004 0.227 H61 C6 #6 C5 5 1 1 0 109.933 -0.616 0.002 0.000 0.070 C5 C6 #6 H62 1 1 5 0 112.276 1.727 0.012 0.012 0.227 H62 C6 #6 C5 5 1 1 0 112.276 1.727 0.005 0.001 0.070 H61 C6 #6 H62 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.502 -1.334 0.005 -0.002 0.115 C3 N7 #7 C8 3 9 3 1 119.322 7.834 0.013 0.079 0.300 C8 N7 #7 C3 3 9 3 1 119.322 7.834 0.006 0.036 0.300 N7 C8 #8 O9 9 3 7 2 123.503 -3.581 0.006 -0.017 0.300 O9 C8 #8 N7 7 3 9 2 123.503 -3.581 0.004 -0.011 0.300 N7 C8 #8 C10 9 3 37 3 116.571 1.831 0.006 0.009 0.300 C10 C8 #8 N7 37 3 9 3 116.571 1.831 0.039 0.053 0.300 O9 C8 #8 C10 7 3 37 2 119.876 -0.092 0.004 -0.001 0.707 C10 C8 #8 O9 37 3 7 2 119.876 -0.092 0.039 0.000 0.007 C8 C10 #10 C11 3 37 37 1 119.087 4.612 0.039 0.080 0.179 C11 C10 #10 C8 37 37 3 1 119.087 4.612 0.028 0.069 0.217 C8 C10 #10 C15 3 37 37 1 121.462 6.987 0.039 0.122 0.179 C15 C10 #10 C8 37 37 3 1 121.462 6.987 0.028 0.105 0.217 C11 C10 #10 C15 37 37 37 0 119.450 -0.527 0.028 0.015 -0.411 C15 C10 #10 C11 37 37 37 0 119.450 -0.527 0.028 0.015 -0.411 C10 C11 #11 C12 37 37 37 0 120.252 0.275 0.028 -0.008 -0.411 C12 C11 #11 C10 37 37 37 0 120.252 0.275 0.022 -0.006 -0.411 C10 C11 #11 H11 37 37 5 0 120.219 -0.352 0.028 -0.006 0.250 H11 C11 #11 C10 5 37 37 0 120.219 -0.352 0.004 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 119.529 -1.042 0.022 -0.015 0.250 H11 C11 #11 C12 5 37 37 0 119.529 -1.042 0.004 -0.003 0.279 C11 C12 #12 C13 37 37 37 0 119.991 0.014 0.022 0.000 -0.411 C13 C12 #12 C11 37 37 37 0 119.991 0.014 0.020 0.000 -0.411 C11 C12 #12 H12 37 37 5 0 119.904 -0.667 0.022 -0.009 0.250 H12 C12 #12 C11 5 37 37 0 119.904 -0.667 0.003 -0.001 0.279 C13 C12 #12 H12 37 37 5 0 120.105 -0.466 0.020 -0.006 0.250 H12 C12 #12 C13 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C12 C13 #13 C14 37 37 37 0 120.106 0.129 0.020 -0.003 -0.411 C14 C13 #13 C12 37 37 37 0 120.106 0.129 0.021 -0.003 -0.411 C12 C13 #13 H13 37 37 5 0 119.920 -0.651 0.020 -0.008 0.250 H13 C13 #13 C12 5 37 37 0 119.920 -0.651 0.003 -0.002 0.279 C14 C13 #13 H13 37 37 5 0 119.974 -0.597 0.021 -0.008 0.250 H13 C13 #13 C14 5 37 37 0 119.974 -0.597 0.003 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411 C15 C14 #14 C13 37 37 37 0 120.071 0.094 0.023 -0.002 -0.411 C13 C14 #14 H14 37 37 5 0 119.971 -0.600 0.021 -0.008 0.250 H14 C14 #14 C13 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C15 C14 #14 H14 37 37 5 0 119.959 -0.612 0.023 -0.009 0.250 H14 C14 #14 C15 5 37 37 0 119.959 -0.612 0.003 -0.001 0.279 C10 C15 #15 C14 37 37 37 0 120.130 0.153 0.028 -0.004 -0.411 C14 C15 #15 C10 37 37 37 0 120.130 0.153 0.023 -0.004 -0.411 C10 C15 #15 H15 37 37 5 0 120.738 0.167 0.028 0.003 0.250 H15 C15 #15 C10 5 37 37 0 120.738 0.167 0.003 0.000 0.279 C14 C15 #15 H15 37 37 5 0 119.132 -1.439 0.023 -0.021 0.250 H15 C15 #15 C14 5 37 37 0 119.132 -1.439 0.003 -0.003 0.279 N4 C16 #16 H161 40 1 5 0 110.269 0.399 0.013 0.005 0.335 H161 C16 #16 N4 5 1 40 0 110.269 0.399 0.002 0.000 0.023 N4 C16 #16 H162 40 1 5 0 111.578 1.708 0.013 0.019 0.335 H162 C16 #16 N4 5 1 40 0 111.578 1.708 0.002 0.000 0.023 N4 C16 #16 H163 40 1 5 0 110.995 1.125 0.013 0.013 0.335 H163 C16 #16 N4 5 1 40 0 110.995 1.125 0.002 0.000 0.023 H161 C16 #16 H162 5 1 5 0 108.055 -0.781 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.055 -0.781 0.002 -0.001 0.115 H161 C16 #16 H163 5 1 5 0 108.953 0.117 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.953 0.117 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115 H163 C16 #16 H162 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7987 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.962 0.003 0.130 S2 C3 N7 N4 #4 15 3 9 40 0.999 0.003 0.130 N4 C3 N7 S2 #2 40 3 9 15 -0.976 0.003 0.130 C3 N4 C5 C16 #16 3 40 1 1 13.635 0.122 0.030 C3 N4 C16 C5 #5 3 40 1 1 -12.936 0.110 0.030 C5 N4 C16 C3 #3 1 40 1 3 12.484 0.102 0.030 N7 C8 O9 C10 #10 9 3 7 37 2.296 0.015 0.130 N7 C8 C10 O9 #9 9 3 37 7 -2.141 0.013 0.130 O9 C8 C10 N7 #7 7 3 37 9 2.208 0.014 0.130 C8 C10 C11 C15 #15 3 37 37 37 -0.134 0.000 0.027 C8 C10 C15 C11 #11 3 37 37 37 0.137 0.000 0.027 C11 C10 C15 C8 #8 37 37 37 3 -0.135 0.000 0.027 C10 C11 C12 H11 #21 37 37 37 5 0.083 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 -0.083 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.083 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 0.000 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015 C13 C14 C15 H14 #24 37 37 37 5 0.000 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015 C10 C15 C14 H15 #25 37 37 37 5 0.235 0.000 0.015 C10 C15 H15 C14 #14 37 37 5 37 -0.237 0.000 0.015 C14 C15 H15 C10 #10 37 37 5 37 0.233 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3851 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 31.620 0.391 0.000 1.423 0.000 O1 S2 #2 C3 #3 N7 6 15 3 9 0 -149.515 0.366 0.000 1.423 0.000 O1 C6 #6 C5 #5 N4 6 1 1 40 0 -56.104 0.003 0.000 0.000 0.300 O1 C6 #6 C5 #5 H51 6 1 1 5 0 63.693 0.392 -0.654 1.072 0.279 O1 C6 #6 C5 #5 H52 6 1 1 5 0 -179.078 0.000 -0.654 1.072 0.279 S2 O1 #1 C6 #6 C5 15 6 1 1 0 76.967 0.037 0.000 0.000 0.200 S2 O1 #1 C6 #6 H61 15 6 1 5 0 -164.463 0.031 0.000 0.000 0.200 S2 O1 #1 C6 #6 H62 15 6 1 5 0 -46.491 0.024 0.000 0.000 0.200 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -22.225 0.558 0.000 3.900 0.000 S2 C3 #3 N4 #4 C16 15 3 40 1 0 173.430 0.051 0.000 3.900 0.000 S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.775 0.015 0.000 16.000 0.000 C3 S2 #2 O1 #1 C6 3 15 6 1 0 -60.181 -3.011 0.000 -4.000 0.000 C3 N4 #4 C5 #5 C6 3 40 1 1 0 31.315 0.116 0.000 0.000 0.250 C3 N4 #4 C5 #5 H51 3 40 1 5 0 -89.390 0.121 0.000 0.000 0.250 C3 N4 #4 C5 #5 H52 3 40 1 5 0 153.260 0.104 0.000 0.000 0.250 C3 N4 #4 C16 #16 H161 3 40 1 5 0 72.787 0.027 0.000 0.000 0.250 C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.124 0.027 0.000 0.000 0.250 C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.049 0.024 0.000 0.000 0.250 C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.066 1.723 0.000 1.800 0.000 C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.501 1.687 0.000 1.800 0.000 N4 C3 #3 N7 #7 C8 40 3 9 3 0 177.074 0.042 0.000 16.000 0.000 N4 C5 #5 C6 #6 H61 40 1 1 5 0 -173.459 0.009 0.000 0.000 0.300 N4 C5 #5 C6 #6 H62 40 1 1 5 0 66.920 0.010 0.000 0.000 0.300 C5 N4 #4 C3 #3 N7 1 40 3 9 0 158.883 0.506 0.000 3.900 0.000 C5 N4 #4 C16 #16 H161 1 40 1 5 0 -92.887 0.144 0.000 0.000 0.250 C5 N4 #4 C16 #16 H162 1 40 1 5 0 27.202 0.143 0.000 0.000 0.250 C5 N4 #4 C16 #16 H163 1 40 1 5 0 146.277 0.149 0.000 0.000 0.250 C6 C5 #5 N4 #4 C16 1 1 40 1 0 -163.789 0.042 0.000 0.000 0.250 N7 C3 #3 N4 #4 C16 9 3 40 1 0 -5.462 0.035 0.000 3.900 0.000 N7 C8 #8 C10 #10 C11 9 3 37 37 1 -176.376 0.010 0.000 2.500 0.000 N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.467 0.009 0.000 2.500 0.000 C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.726 0.000 0.000 7.000 0.000 C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.178 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.726 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.548 0.001 0.000 7.000 0.000 O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.093 0.025 0.000 2.256 0.000 O9 C8 #8 C10 #10 C15 7 3 37 37 1 -174.064 0.024 0.000 2.256 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.037 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.942 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 H14 37 37 37 5 0 -179.966 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 C14 37 37 37 37 0 0.116 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 H15 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.120 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.054 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.970 0.000 0.000 7.000 0.000 C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.976 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C16 N4 #4 C5 #5 H51 1 40 1 5 0 75.506 0.039 0.000 0.000 0.250 C16 N4 #4 C5 #5 H52 1 40 1 5 0 -41.843 0.052 0.000 0.000 0.250 H51 C5 #5 C6 #6 H61 5 1 1 5 0 -53.662 -0.665 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H62 5 1 1 5 0 -173.283 -0.008 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H61 5 1 1 5 0 63.567 -0.903 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H62 5 1 1 5 0 -56.054 -0.729 0.284 -1.386 0.314 H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.038 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.018 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.070 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.236 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6247 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.288 32.889 65.463 -32.574 -17.651 4.050 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 O1 #1 2.820 1.040 1.929 -0.889 19.631 3.742 0.071 C5 #5 S2 #2 3.129 2.049 3.721 -1.672 -3.875 4.180 0.128 C6 #6 C3 #3 2.929 1.268 2.224 -0.956 15.007 3.961 0.068 N7 #7 O1 #1 3.798 -0.070 0.049 -0.119 12.278 3.682 0.073 N7 #7 C5 #5 3.676 -0.061 0.132 -0.193 -16.309 3.867 0.069 N7 #7 C6 #6 4.230 -0.055 0.022 -0.077 -14.361 3.867 0.069 C8 #8 O1 #1 4.345 -0.044 0.012 -0.056 -15.066 3.799 0.067 C8 #8 S2 #2 2.942 4.520 7.092 -2.571 -7.750 4.198 0.129 C8 #8 N4 #4 3.591 -0.033 0.221 -0.254 -37.459 3.938 0.070 O9 #9 S2 #2 3.266 0.557 1.453 -0.896 7.650 4.040 0.113 O9 #9 C3 #3 3.011 0.413 0.983 -0.571 -29.728 3.776 0.066 O9 #9 N4 #4 4.289 -0.044 0.011 -0.055 34.384 3.717 0.070 C10 #10 S2 #2 3.758 0.050 0.679 -0.629 -1.007 4.286 0.134 C10 #10 C3 #3 3.318 0.316 0.841 -0.525 4.086 4.095 0.067 C10 #10 N4 #4 4.540 -0.049 0.016 -0.065 -4.915 4.055 0.068 C11 #11 S2 #2 4.584 -0.116 0.056 -0.172 1.440 4.286 0.134 C11 #11 C3 #3 4.527 -0.051 0.018 -0.069 -6.976 4.095 0.067 C11 #11 N7 #7 3.712 -0.044 0.178 -0.221 6.563 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 6.696 3.916 0.061 C13 #13 C8 #8 4.295 -0.062 0.036 -0.098 -7.966 4.095 0.067 C13 #13 C10 #10 2.799 3.898 5.731 -1.833 -1.130 4.193 0.068 C14 #14 N7 #7 4.238 -0.060 0.033 -0.093 7.679 4.015 0.066 C14 #14 C8 #8 3.806 -0.048 0.168 -0.216 -6.732 4.095 0.067 C14 #14 C11 #11 2.792 3.999 5.863 -1.864 1.972 4.193 0.068 C15 #15 S2 #2 4.296 -0.134 0.130 -0.263 1.536 4.286 0.134 C15 #15 C3 #3 3.609 0.015 0.320 -0.305 -8.726 4.095 0.067 C15 #15 N4 #4 4.551 -0.049 0.015 -0.064 8.533 4.055 0.068 C15 #15 N7 #7 2.841 2.084 3.323 -1.239 8.541 4.015 0.066 C15 #15 O9 #9 3.625 -0.041 0.160 -0.201 5.794 3.916 0.061 C15 #15 C12 #12 2.794 3.969 5.824 -1.855 1.970 4.193 0.068 C16 #16 O1 #1 4.255 -0.047 0.014 -0.061 -8.172 3.771 0.068 C16 #16 S2 #2 4.103 -0.127 0.163 -0.290 -2.966 4.180 0.128 C16 #16 C6 #6 3.799 -0.065 0.107 -0.171 6.687 3.938 0.068 C16 #16 N7 #7 2.758 1.990 3.221 -1.231 -21.638 3.867 0.069 C16 #16 C8 #8 4.124 -0.064 0.040 -0.104 20.403 3.961 0.068 H51 #17 O1 #1 2.645 0.231 0.543 -0.312 0.000 3.325 0.035 H51 #17 S2 #2 3.631 -0.029 0.120 -0.149 0.000 3.929 0.044 H51 #17 C3 #3 3.009 0.083 0.270 -0.187 0.000 3.633 0.027 H51 #17 C16 #16 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H52 #18 O1 #1 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035 H52 #18 S2 #2 4.062 -0.043 0.029 -0.072 0.000 3.929 0.044 H52 #18 C3 #3 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027 H52 #18 C16 #16 2.625 0.622 1.054 -0.433 0.000 3.599 0.028 H61 #19 S2 #2 3.506 -0.003 0.184 -0.187 0.000 3.929 0.044 H61 #19 N4 #4 3.423 -0.028 0.049 -0.077 0.000 3.563 0.030 H61 #19 H51 #17 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H61 #19 H52 #18 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H62 #20 S2 #2 2.704 1.884 2.876 -0.992 0.000 3.929 0.044 H62 #20 C3 #3 3.192 0.009 0.137 -0.128 0.000 3.633 0.027 H62 #20 N4 #4 2.840 0.189 0.448 -0.259 0.000 3.563 0.030 H62 #20 H51 #17 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H62 #20 H52 #18 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H11 #21 C8 #8 2.701 0.478 0.852 -0.374 9.434 3.633 0.027 H11 #21 O9 #9 2.493 0.472 0.901 -0.428 -11.167 3.280 0.036 H11 #21 C13 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #21 C14 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H11 #21 C15 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #22 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H12 #22 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #22 C15 #15 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #22 H11 #21 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H13 #23 C10 #10 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #23 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 C15 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 H12 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H14 #24 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H14 #24 C11 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H14 #24 C12 #12 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H14 #24 H13 #23 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H15 #25 S2 #2 4.184 -0.039 0.020 -0.059 -1.576 3.929 0.044 H15 #25 C3 #3 3.166 0.016 0.150 -0.134 9.927 3.633 0.027 H15 #25 N4 #4 3.832 -0.025 0.012 -0.037 -10.113 3.563 0.030 H15 #25 N7 #7 2.515 0.794 1.311 -0.518 -12.838 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 0.204 -0.143 2.225 2.970 0.022 H161 #26 C3 #3 2.853 0.222 0.485 -0.263 0.000 3.633 0.027 H161 #26 C5 #5 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H161 #26 N7 #7 2.880 0.102 0.319 -0.217 0.000 3.489 0.031 H161 #26 H51 #17 2.970 -0.022 0.022 -0.043 0.000 2.970 0.022 H162 #27 C3 #3 3.377 -0.020 0.069 -0.088 0.000 3.633 0.027 H162 #27 C5 #5 2.565 0.814 1.315 -0.501 0.000 3.599 0.028 H162 #27 H51 #17 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H162 #27 H52 #18 2.254 0.286 0.544 -0.257 0.000 2.970 0.022 H163 #28 S2 #2 4.382 -0.033 0.011 -0.044 0.000 3.929 0.044 H163 #28 C3 #3 2.697 0.489 0.867 -0.378 0.000 3.633 0.027 H163 #28 C5 #5 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H163 #28 N7 #7 2.634 0.445 0.831 -0.385 0.000 3.489 0.031 H163 #28 C8 #8 3.890 -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: CALXES20: L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 9909908391 MOL halgren O E = -32.5219 G = 3.28E-07 MMFF94S 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) -32.52189 Bond Stretching 2.92086 Angle Bending 9.47754 Out-of-Plane Bending 4.11109 Stretch-Bend 0.07809 Bond Torsion Rotatable Bonds 14.36904 Ring Bonds 0.00000 Total Torsion 14.36904 Nonbonded vdW Repulsion 58.83029 vdW Attraction -32.23053 Net vdW 26.59976 Electrostatic -90.07827 RMS gradient = 3.18E-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 ---------------------------------------------------------------------------------------- N1 #1 C1 #2 34 1 0 1.477 1.480 -0.003 0.002 3.844 N1 #1 H1 #15 34 36 0 1.052 1.028 0.024 0.252 6.163 N1 #1 H2 #16 34 36 0 1.017 1.028 -0.011 0.057 6.163 N1 #1 H3 #17 34 36 0 1.054 1.028 0.026 0.278 6.163 C1 #2 C2 #3 1 1 0 1.520 1.508 0.012 0.046 4.258 C1 #2 C3 #4 1 3 0 1.544 1.492 0.052 0.749 4.190 C1 #2 H7 #21 1 5 0 1.096 1.093 0.003 0.002 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 1.374 1.369 0.005 0.010 5.829 N2 #6 C4 #7 10 1 0 1.464 1.436 0.028 0.252 4.664 N2 #6 H8 #22 10 28 0 1.023 1.015 0.008 0.028 6.663 C4 #7 C5 #8 1 3 0 1.527 1.492 0.035 0.347 4.190 C4 #7 H9 #23 1 5 0 1.093 1.093 0.000 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 0.028 12.950 C5 #8 N3 #10 3 10 0 1.385 1.369 0.016 0.104 5.829 N3 #10 C6 #11 10 1 0 1.467 1.436 0.031 0.310 4.664 N3 #10 H11 #25 10 28 0 1.013 1.015 -0.002 0.001 6.663 C6 #11 C7 #12 1 41 0 1.537 1.510 0.027 0.185 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 1.274 1.261 0.013 0.119 9.756 C7 #12 O4 #14 41 32 0 1.272 1.261 0.011 0.086 9.756 TOTAL BOND STRAIN ENERGY = 2.9209 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 112.271 111.206 1.065 0.014 0.576 C1 N1 #1 H2 1 34 36 0 118.382 111.206 7.176 0.618 0.576 C1 N1 #1 H3 1 34 36 0 112.611 111.206 1.405 0.025 0.576 H1 N1 #1 H2 36 34 36 0 107.473 107.787 -0.314 0.001 0.578 H1 N1 #1 H3 36 34 36 0 96.686 107.787 -11.101 1.683 0.578 H2 N1 #1 H3 36 34 36 0 107.114 107.787 -0.673 0.006 0.578 N1 C1 #2 C2 34 1 1 0 108.507 106.493 2.014 0.103 1.179 N1 C1 #2 C3 34 1 3 0 113.157 107.871 5.286 0.673 1.141 N1 C1 #2 H7 34 1 5 0 105.714 106.224 -0.510 0.005 0.872 C2 C1 #2 C3 1 1 3 0 111.801 107.517 4.284 0.303 0.777 C2 C1 #2 H7 1 1 5 0 109.784 110.549 -0.765 0.008 0.636 C3 C1 #2 H7 3 1 5 0 107.672 108.385 -0.713 0.007 0.650 C1 C2 #3 H4 1 1 5 0 110.617 110.549 0.068 0.000 0.636 C1 C2 #3 H5 1 1 5 0 111.906 110.549 1.357 0.025 0.636 C1 C2 #3 H6 1 1 5 0 110.931 110.549 0.382 0.002 0.636 H4 C2 #3 H5 5 1 5 0 107.440 108.836 -1.396 0.022 0.516 H4 C2 #3 H6 5 1 5 0 107.932 108.836 -0.904 0.009 0.516 H5 C2 #3 H6 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 C1 C3 #4 O1 1 3 7 0 120.936 124.410 -3.474 0.254 0.938 C1 C3 #4 N2 1 3 10 0 116.409 112.735 3.674 0.284 0.984 O1 C3 #4 N2 7 3 10 0 122.654 127.152 -4.498 0.415 0.907 C3 N2 #6 C4 3 10 1 0 122.735 119.600 3.135 0.173 0.821 C3 N2 #6 H8 3 10 28 0 119.960 120.277 -0.317 0.001 0.575 C4 N2 #6 H8 1 10 28 0 115.074 120.066 -4.992 0.312 0.552 N2 C4 #7 C5 10 1 3 0 105.010 102.655 2.355 0.076 0.634 N2 C4 #7 H9 10 1 5 0 108.766 107.646 1.120 0.020 0.740 N2 C4 #7 H10 10 1 5 0 111.793 107.646 4.147 0.271 0.740 C5 C4 #7 H9 3 1 5 0 109.781 108.385 1.396 0.028 0.650 C5 C4 #7 H10 3 1 5 0 111.082 108.385 2.697 0.102 0.650 H9 C4 #7 H10 5 1 5 0 110.261 108.836 1.425 0.023 0.516 C4 C5 #8 O2 1 3 7 0 122.081 124.410 -2.329 0.113 0.938 C4 C5 #8 N3 1 3 10 0 112.635 112.735 -0.100 0.000 0.984 O2 C5 #8 N3 7 3 10 0 123.967 127.152 -3.185 0.206 0.907 C5 N3 #10 C6 3 10 1 0 117.635 119.600 -1.965 0.070 0.821 C5 N3 #10 H11 3 10 28 0 118.386 120.277 -1.891 0.046 0.575 C6 N3 #10 H11 1 10 28 0 114.761 120.066 -5.305 0.353 0.552 N3 C6 #11 C7 10 1 41 0 109.210 110.961 -1.751 0.074 1.087 N3 C6 #11 H12 10 1 5 0 110.050 107.646 2.404 0.092 0.740 N3 C6 #11 H13 10 1 5 0 107.786 107.646 0.140 0.000 0.740 C7 C6 #11 H12 41 1 5 0 110.065 108.904 1.161 0.015 0.525 C7 C6 #11 H13 41 1 5 0 110.351 108.904 1.447 0.024 0.525 H12 C6 #11 H13 5 1 5 0 109.347 108.836 0.511 0.003 0.516 C6 C7 #12 O3 1 41 32 0 118.984 114.689 4.295 0.474 1.209 C6 C7 #12 O4 1 41 32 0 117.859 114.689 3.170 0.260 1.209 O3 C7 #12 O4 32 41 32 0 121.518 130.600 -9.082 2.271 1.181 TOTAL ANGLE STRAIN ENERGY = 9.4775 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 112.271 1.065 -0.003 -0.001 0.160 H1 N1 #1 C1 36 34 1 0 112.271 1.065 0.024 -0.001 -0.009 C1 N1 #1 H2 1 34 36 0 118.382 7.176 -0.003 -0.008 0.160 H2 N1 #1 C1 36 34 1 0 118.382 7.176 -0.011 0.002 -0.009 C1 N1 #1 H3 1 34 36 0 112.611 1.405 -0.003 -0.002 0.160 H3 N1 #1 C1 36 34 1 0 112.611 1.405 0.026 -0.001 -0.009 H1 N1 #1 H2 36 34 36 0 107.473 -0.314 0.024 -0.002 0.087 H2 N1 #1 H1 36 34 36 0 107.473 -0.314 -0.011 0.001 0.087 H1 N1 #1 H3 36 34 36 0 96.686 -11.101 0.024 -0.059 0.087 H3 N1 #1 H1 36 34 36 0 96.686 -11.101 0.026 -0.062 0.087 H2 N1 #1 H3 36 34 36 0 107.114 -0.673 -0.011 0.002 0.087 H3 N1 #1 H2 36 34 36 0 107.114 -0.673 0.026 -0.004 0.087 N1 C1 #2 C2 34 1 1 0 108.507 2.014 -0.003 -0.006 0.436 C2 C1 #2 N1 1 1 34 0 108.507 2.014 0.012 0.015 0.236 N1 C1 #2 C3 34 1 3 0 113.157 5.286 -0.003 -0.011 0.300 C3 C1 #2 N1 3 1 34 0 113.157 5.286 0.052 0.209 0.300 N1 C1 #2 H7 34 1 5 0 105.714 -0.510 -0.003 0.001 0.342 H7 C1 #2 N1 5 1 34 0 105.714 -0.510 0.003 0.000 -0.003 C2 C1 #2 C3 1 1 3 0 111.801 4.284 0.012 0.028 0.211 C3 C1 #2 C2 3 1 1 0 111.801 4.284 0.052 0.052 0.092 C2 C1 #2 H7 1 1 5 0 109.784 -0.765 0.012 -0.005 0.227 H7 C1 #2 C2 5 1 1 0 109.784 -0.765 0.003 0.000 0.070 C3 C1 #2 H7 3 1 5 0 107.672 -0.713 0.052 -0.015 0.157 H7 C1 #2 C3 5 1 3 0 107.672 -0.713 0.003 -0.001 0.115 C1 C2 #3 H4 1 1 5 0 110.617 0.068 0.012 0.000 0.227 H4 C2 #3 C1 5 1 1 0 110.617 0.068 0.002 0.000 0.070 C1 C2 #3 H5 1 1 5 0 111.906 1.357 0.012 0.010 0.227 H5 C2 #3 C1 5 1 1 0 111.906 1.357 0.003 0.001 0.070 C1 C2 #3 H6 1 1 5 0 110.931 0.382 0.012 0.003 0.227 H6 C2 #3 C1 5 1 1 0 110.931 0.382 0.002 0.000 0.070 H4 C2 #3 H5 5 1 5 0 107.440 -1.396 0.002 -0.001 0.115 H5 C2 #3 H4 5 1 5 0 107.440 -1.396 0.003 -0.001 0.115 H4 C2 #3 H6 5 1 5 0 107.932 -0.904 0.002 -0.001 0.115 H6 C2 #3 H4 5 1 5 0 107.932 -0.904 0.002 -0.001 0.115 H5 C2 #3 H6 5 1 5 0 107.846 -0.990 0.003 -0.001 0.115 H6 C2 #3 H5 5 1 5 0 107.846 -0.990 0.002 -0.001 0.115 C1 C3 #4 O1 1 3 7 0 120.936 -3.474 0.052 -0.071 0.154 O1 C3 #4 C1 7 3 1 0 120.936 -3.474 0.008 -0.058 0.856 C1 C3 #4 N2 1 3 10 0 116.409 3.674 0.052 0.108 0.223 N2 C3 #4 C1 10 3 1 0 116.409 3.674 0.005 0.032 0.732 O1 C3 #4 N2 7 3 10 0 122.654 -4.498 0.008 -0.068 0.771 N2 C3 #4 O1 10 3 7 0 122.654 -4.498 0.005 -0.019 0.353 C3 N2 #6 C4 3 10 1 0 122.735 3.135 0.005 0.013 0.340 C4 N2 #6 C3 1 10 3 0 122.735 3.135 0.028 -0.005 -0.021 C3 N2 #6 H8 3 10 28 0 119.960 -0.317 0.005 -0.001 0.137 H8 N2 #6 C3 28 10 3 0 119.960 -0.317 0.008 0.000 0.066 C4 N2 #6 H8 1 10 28 0 115.074 -4.992 0.028 -0.055 0.155 H8 N2 #6 C4 28 10 1 0 115.074 -4.992 0.008 0.005 -0.051 N2 C4 #7 C5 10 1 3 0 105.010 2.355 0.028 0.032 0.195 C5 C4 #7 N2 3 1 10 0 105.010 2.355 0.035 0.008 0.038 N2 C4 #7 H9 10 1 5 0 108.766 1.120 0.028 0.021 0.261 H9 C4 #7 N2 5 1 10 0 108.766 1.120 0.000 0.000 0.043 N2 C4 #7 H10 10 1 5 0 111.793 4.147 0.028 0.077 0.261 H10 C4 #7 N2 5 1 10 0 111.793 4.147 0.000 0.000 0.043 C5 C4 #7 H9 3 1 5 0 109.781 1.396 0.035 0.019 0.157 H9 C4 #7 C5 5 1 3 0 109.781 1.396 0.000 0.000 0.115 C5 C4 #7 H10 3 1 5 0 111.082 2.697 0.035 0.037 0.157 H10 C4 #7 C5 5 1 3 0 111.082 2.697 0.000 0.000 0.115 H9 C4 #7 H10 5 1 5 0 110.261 1.425 0.000 0.000 0.115 H10 C4 #7 H9 5 1 5 0 110.261 1.425 0.000 0.000 0.115 C4 C5 #8 O2 1 3 7 0 122.081 -2.329 0.035 -0.032 0.154 O2 C5 #8 C4 7 3 1 0 122.081 -2.329 0.006 -0.028 0.856 C4 C5 #8 N3 1 3 10 0 112.635 -0.100 0.035 -0.002 0.223 N3 C5 #8 C4 10 3 1 0 112.635 -0.100 0.016 -0.003 0.732 O2 C5 #8 N3 7 3 10 0 123.967 -3.185 0.006 -0.034 0.771 N3 C5 #8 O2 10 3 7 0 123.967 -3.185 0.016 -0.045 0.353 C5 N3 #10 C6 3 10 1 0 117.635 -1.965 0.016 -0.027 0.340 C6 N3 #10 C5 1 10 3 0 117.635 -1.965 0.031 0.003 -0.021 C5 N3 #10 H11 3 10 28 0 118.386 -1.891 0.016 -0.010 0.137 H11 N3 #10 C5 28 10 3 0 118.386 -1.891 -0.002 0.001 0.066 C6 N3 #10 H11 1 10 28 0 114.761 -5.305 0.031 -0.065 0.155 H11 N3 #10 C6 28 10 1 0 114.761 -5.305 -0.002 -0.001 -0.051 N3 C6 #11 C7 10 1 41 0 109.210 -1.751 0.031 -0.041 0.300 C7 C6 #11 N3 41 1 10 0 109.210 -1.751 0.027 -0.035 0.300 N3 C6 #11 H12 10 1 5 0 110.050 2.404 0.031 0.049 0.261 H12 C6 #11 N3 5 1 10 0 110.050 2.404 0.001 0.000 0.043 N3 C6 #11 H13 10 1 5 0 107.786 0.140 0.031 0.003 0.261 H13 C6 #11 N3 5 1 10 0 107.786 0.140 0.001 0.000 0.043 C7 C6 #11 H12 41 1 5 0 110.065 1.161 0.027 0.009 0.118 H12 C6 #11 C7 5 1 41 0 110.065 1.161 0.001 0.000 0.093 C7 C6 #11 H13 41 1 5 0 110.351 1.447 0.027 0.011 0.118 H13 C6 #11 C7 5 1 41 0 110.351 1.447 0.001 0.000 0.093 H12 C6 #11 H13 5 1 5 0 109.347 0.511 0.001 0.000 0.115 H13 C6 #11 H12 5 1 5 0 109.347 0.511 0.001 0.000 0.115 C6 C7 #12 O3 1 41 32 0 118.984 4.295 0.027 0.145 0.503 O3 C7 #12 C6 32 41 1 0 118.984 4.295 0.013 0.134 0.943 C6 C7 #12 O4 1 41 32 0 117.859 3.170 0.027 0.107 0.503 O4 C7 #12 C6 32 41 1 0 117.859 3.170 0.011 0.084 0.943 O3 C7 #12 O4 32 41 32 0 121.518 -9.082 0.013 -0.196 0.652 O4 C7 #12 O3 32 41 32 0 121.518 -9.082 0.011 -0.167 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0781 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.242 0.000 0.129 C1 C3 N2 O1 #5 1 3 10 7 0.231 0.000 0.129 O1 C3 N2 C1 #2 7 3 10 1 -0.246 0.000 0.129 C3 N2 C4 H8 #22 3 10 1 28 15.368 0.078 0.015 C3 N2 H8 C4 #7 3 10 28 1 -14.911 0.073 0.015 C4 N2 H8 C3 #4 1 10 28 3 14.248 0.067 0.015 C4 C5 O2 N3 #10 1 3 7 10 -11.636 0.383 0.129 C4 C5 N3 O2 #9 1 3 10 7 10.670 0.322 0.129 O2 C5 N3 C4 #7 7 3 10 1 -11.891 0.400 0.129 C5 N3 C6 H11 #25 3 10 1 28 -30.210 0.300 0.015 C5 N3 H11 C6 #11 3 10 28 1 30.444 0.305 0.015 C6 N3 H11 C5 #8 1 10 28 3 -29.400 0.284 0.015 C6 C7 O3 O4 #14 1 41 32 32 -12.669 0.626 0.178 C6 C7 O4 O3 #13 1 41 32 32 12.533 0.613 0.178 O3 C7 O4 C6 #11 32 41 32 1 -13.006 0.660 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 4.1111 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 179.614 0.000 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H5 34 1 1 5 0 59.850 0.123 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H6 34 1 1 5 0 -60.644 0.113 0.692 -0.530 0.278 N1 C1 #2 C3 #4 O1 34 1 3 7 0 117.666 0.712 0.000 0.400 0.400 N1 C1 #2 C3 #4 N2 34 1 3 10 0 -62.604 0.317 0.000 0.400 0.300 C1 C3 #4 N2 #6 C4 1 3 10 1 0 173.192 0.105 0.831 6.061 0.522 C1 C3 #4 N2 #6 H8 1 3 10 28 0 11.004 1.179 -0.259 5.934 1.326 C2 C1 #2 N1 #1 H1 1 1 34 36 0 -62.033 0.001 0.000 0.000 0.187 C2 C1 #2 N1 #1 H2 1 1 34 36 0 64.128 0.002 0.000 0.000 0.187 C2 C1 #2 N1 #1 H3 1 1 34 36 0 -169.902 0.013 0.000 0.000 0.187 C2 C1 #2 C3 #4 O1 1 1 3 7 0 -119.451 0.640 0.825 0.139 0.325 C2 C1 #2 C3 #4 N2 1 1 3 10 0 60.279 0.368 -0.763 1.244 0.986 C3 C1 #2 N1 #1 H1 3 1 34 36 0 62.657 0.001 0.000 0.000 0.250 C3 C1 #2 N1 #1 H2 3 1 34 36 0 -171.183 0.013 0.000 0.000 0.250 C3 C1 #2 N1 #1 H3 3 1 34 36 0 -45.213 0.036 0.000 0.000 0.250 C3 C1 #2 C2 #3 H4 3 1 1 5 0 54.126 -0.165 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H5 3 1 1 5 0 -65.638 -0.133 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H6 3 1 1 5 0 173.867 0.000 -0.256 0.058 0.000 C3 N2 #6 C4 #7 C5 3 10 1 3 0 -128.753 0.739 3.219 -2.699 1.875 C3 N2 #6 C4 #7 H9 3 10 1 5 0 113.785 0.511 -2.334 1.517 -0.065 C3 N2 #6 C4 #7 H10 3 10 1 5 0 -8.204 -2.353 -2.334 1.517 -0.065 O1 C3 #4 C1 #2 H7 7 3 1 5 0 1.215 0.966 0.659 -1.407 0.308 O1 C3 #4 N2 #6 C4 7 3 10 1 0 -7.083 -0.395 -0.491 6.218 0.000 O1 C3 #4 N2 #6 H8 7 3 10 28 0 -169.271 0.152 1.168 4.857 -0.341 N2 C3 #4 C1 #2 H7 10 3 1 5 0 -179.055 0.000 -0.687 1.244 0.136 N2 C4 #7 C5 #8 O2 10 1 3 7 0 -90.173 4.560 0.530 2.905 2.756 N2 C4 #7 C5 #8 N3 10 1 3 10 0 77.205 0.405 0.465 -0.241 1.850 C4 C5 #8 N3 #10 C6 1 3 10 1 0 -124.544 4.807 0.831 6.061 0.522 C4 C5 #8 N3 #10 H11 1 3 10 28 0 20.571 1.459 -0.259 5.934 1.326 C5 C4 #7 N2 #6 H8 3 1 10 28 0 34.234 0.461 0.207 0.461 0.324 C5 N3 #10 C6 #11 C7 3 10 1 41 0 78.363 0.214 0.000 0.000 1.000 C5 N3 #10 C6 #11 H12 3 10 1 5 0 -42.562 -1.345 -2.334 1.517 -0.065 C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.734 0.076 -2.334 1.517 -0.065 O2 C5 #8 C4 #7 H9 7 3 1 5 0 26.596 0.523 0.659 -1.407 0.308 O2 C5 #8 C4 #7 H10 7 3 1 5 0 148.809 -0.166 0.659 -1.407 0.308 O2 C5 #8 N3 #10 C6 7 3 10 1 0 42.556 2.418 -0.491 6.218 0.000 O2 C5 #8 N3 #10 H11 7 3 10 28 0 -172.329 0.078 1.168 4.857 -0.341 N3 C5 #8 C4 #7 H9 10 3 1 5 0 -166.026 0.080 -0.687 1.244 0.136 N3 C5 #8 C4 #7 H10 10 3 1 5 0 -43.814 0.028 -0.687 1.244 0.136 N3 C6 #11 C7 #12 O3 10 1 41 32 0 -85.169 0.596 0.000 0.600 0.000 N3 C6 #11 C7 #12 O4 10 1 41 32 0 80.468 0.584 0.000 0.600 0.000 C7 C6 #11 N3 #10 H11 41 1 10 28 0 -67.988 0.013 0.000 0.000 0.300 O3 C7 #12 C6 #11 H12 32 41 1 5 0 35.747 -0.037 0.000 0.000 -0.106 O3 C7 #12 C6 #11 H13 32 41 1 5 0 156.520 -0.035 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H12 32 41 1 5 0 -158.616 -0.030 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H13 32 41 1 5 0 -37.843 -0.032 0.000 0.000 -0.106 H1 N1 #1 C1 #2 H7 36 34 1 5 0 -179.741 0.000 0.000 0.000 0.259 H2 N1 #1 C1 #2 H7 36 34 1 5 0 -53.580 0.007 0.000 0.000 0.259 H3 N1 #1 C1 #2 H7 36 34 1 5 0 72.390 0.026 0.000 0.000 0.259 H4 C2 #3 C1 #2 H7 5 1 1 5 0 -65.303 -0.937 0.284 -1.386 0.314 H5 C2 #3 C1 #2 H7 5 1 1 5 0 174.933 -0.005 0.284 -1.386 0.314 H6 C2 #3 C1 #2 H7 5 1 1 5 0 54.438 -0.686 0.284 -1.386 0.314 H8 N2 #6 C4 #7 H9 28 10 1 5 0 -83.228 -0.699 -0.982 -0.207 0.166 H8 N2 #6 C4 #7 H10 28 10 1 5 0 154.783 -0.022 -0.982 -0.207 0.166 H11 N3 #10 C6 #11 H12 28 10 1 5 0 171.088 -0.002 -0.982 -0.207 0.166 H11 N3 #10 C6 #11 H13 28 10 1 5 0 51.915 -0.915 -0.982 -0.207 0.166 TOTAL TORSION STRAIN ENERGY = 14.3690 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -49.109 26.600 58.830 -32.231 -90.078 14.369 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #5 N1 #1 3.448 -0.049 0.179 -0.228 34.613 3.717 0.070 O1 #5 C2 #3 3.476 -0.046 0.171 -0.217 0.000 3.747 0.067 N2 #6 N1 #1 3.051 0.593 1.291 -0.698 50.017 3.890 0.072 N2 #6 C2 #3 3.031 0.699 1.433 -0.734 0.000 3.914 0.070 C4 #7 N1 #1 4.384 -0.050 0.016 -0.066 -23.067 3.914 0.070 C4 #7 C1 #2 3.867 -0.067 0.086 -0.153 12.951 3.938 0.068 C4 #7 C2 #3 4.443 -0.047 0.014 -0.061 0.000 3.938 0.068 C4 #7 O1 #5 2.839 0.902 1.705 -0.802 -17.742 3.747 0.067 C5 #8 C3 #4 3.524 0.009 0.310 -0.301 22.561 3.984 0.068 C5 #8 O1 #5 4.028 -0.058 0.028 -0.086 -26.411 3.776 0.066 O2 #9 N2 #6 3.104 0.175 0.626 -0.451 32.860 3.717 0.070 N3 #10 C3 #4 3.738 -0.061 0.135 -0.196 -36.420 3.938 0.070 N3 #10 O1 #5 4.109 -0.053 0.019 -0.072 33.227 3.717 0.070 N3 #10 N2 #6 2.964 0.909 1.749 -0.840 44.050 3.890 0.072 C6 #11 N1 #1 4.261 -0.057 0.023 -0.080 -12.752 3.914 0.070 C6 #11 C3 #4 4.330 -0.054 0.021 -0.076 8.374 3.961 0.068 C6 #11 N2 #6 3.639 -0.050 0.174 -0.225 -12.755 3.914 0.070 C6 #11 C4 #7 3.577 -0.028 0.225 -0.254 4.813 3.938 0.068 C6 #11 O2 #9 2.889 0.707 1.424 -0.718 -9.375 3.747 0.067 C7 #12 N1 #1 2.843 1.743 2.889 -1.146 -88.712 3.938 0.070 C7 #12 C1 #2 3.768 -0.060 0.128 -0.188 44.446 3.961 0.068 C7 #12 C3 #4 3.603 -0.023 0.238 -0.261 46.864 3.984 0.068 C7 #12 N2 #6 3.208 0.297 0.825 -0.527 -67.412 3.938 0.070 C7 #12 C4 #7 3.765 -0.060 0.129 -0.189 28.477 3.961 0.068 C7 #12 C5 #8 3.120 0.571 1.233 -0.662 40.505 3.984 0.068 C7 #12 O2 #9 3.629 -0.062 0.109 -0.170 -46.610 3.776 0.066 O3 #13 N1 #1 2.494 4.499 6.556 -2.058 100.222 3.767 0.072 O3 #13 C1 #2 3.395 -0.009 0.276 -0.285 -48.923 3.795 0.069 O3 #13 C2 #3 3.956 -0.065 0.040 -0.105 0.000 3.795 0.069 O3 #13 C3 #4 3.479 -0.031 0.222 -0.252 -48.185 3.823 0.068 O3 #13 N2 #6 2.927 0.685 1.426 -0.741 73.301 3.767 0.072 O3 #13 C4 #7 3.767 -0.069 0.076 -0.145 -28.273 3.795 0.069 O3 #13 C5 #8 3.281 0.077 0.447 -0.369 -51.055 3.823 0.068 O3 #13 O2 #9 3.511 -0.076 0.090 -0.166 47.839 3.559 0.076 O3 #13 N3 #10 3.139 0.190 0.662 -0.472 51.312 3.767 0.072 O4 #14 N1 #1 2.521 4.050 5.970 -1.921 99.160 3.767 0.072 O4 #14 C1 #2 3.528 -0.049 0.173 -0.222 -47.113 3.795 0.069 O4 #14 C3 #4 3.535 -0.045 0.182 -0.228 -47.434 3.823 0.068 O4 #14 O1 #5 4.117 -0.047 0.011 -0.058 40.881 3.559 0.076 O4 #14 N2 #6 3.622 -0.068 0.119 -0.186 59.421 3.767 0.072 O4 #14 C4 #7 4.296 -0.047 0.014 -0.061 -24.834 3.795 0.069 O4 #14 C5 #8 3.952 -0.065 0.044 -0.110 -42.490 3.823 0.068 O4 #14 N3 #10 3.082 0.282 0.813 -0.531 52.244 3.767 0.072 H1 #15 C2 #3 2.697 0.114 0.348 -0.234 0.000 3.276 0.033 H1 #15 C3 #4 2.804 0.051 0.240 -0.189 22.345 3.299 0.033 H1 #15 C7 #12 2.262 1.442 2.190 -0.748 58.563 3.299 0.033 H1 #15 O3 #13 1.554 2.015 2.797 -0.781 -83.856 2.494 0.019 H1 #15 O4 #14 2.420 -0.018 0.027 -0.045 -54.448 2.494 0.019 H2 #16 C2 #3 2.779 0.055 0.248 -0.193 0.000 3.276 0.033 H2 #16 C3 #4 3.453 -0.030 0.018 -0.049 18.206 3.299 0.033 H2 #16 C7 #12 3.510 -0.029 0.015 -0.044 38.028 3.299 0.033 H3 #17 C2 #3 3.373 -0.032 0.023 -0.055 0.000 3.276 0.033 H3 #17 C3 #4 2.686 0.141 0.390 -0.249 23.307 3.299 0.033 H3 #17 C7 #12 2.318 1.113 1.754 -0.640 57.183 3.299 0.033 H3 #17 O3 #13 2.475 -0.019 0.021 -0.039 -53.258 2.494 0.019 H3 #17 O4 #14 1.620 1.394 1.995 -0.601 -80.545 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 2.745 0.388 0.726 -0.337 0.000 3.633 0.027 H4 #18 O1 #5 3.425 -0.034 0.021 -0.054 0.000 3.280 0.036 H4 #18 N2 #6 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030 H5 #19 N1 #1 2.705 0.394 0.748 -0.354 0.000 3.563 0.030 H5 #19 C3 #4 2.855 0.219 0.481 -0.262 0.000 3.633 0.027 H5 #19 N2 #6 2.823 0.207 0.476 -0.269 0.000 3.563 0.030 H5 #19 O3 #13 3.479 -0.033 0.023 -0.056 0.000 3.368 0.034 H5 #19 H1 #15 2.524 -0.007 0.074 -0.081 0.000 2.792 0.021 H6 #20 N1 #1 2.697 0.411 0.772 -0.361 0.000 3.563 0.030 H6 #20 C3 #4 3.492 -0.026 0.045 -0.071 0.000 3.633 0.027 H6 #20 H2 #16 2.624 -0.017 0.046 -0.063 0.000 2.792 0.021 H7 #21 O1 #5 2.509 0.430 0.840 -0.410 0.000 3.280 0.036 H7 #21 N2 #6 3.371 -0.025 0.060 -0.085 0.000 3.563 0.030 H7 #21 H2 #16 2.426 0.014 0.119 -0.105 0.000 2.792 0.021 H7 #21 H3 #17 2.487 -0.001 0.089 -0.090 0.000 2.792 0.021 H7 #21 H4 #18 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H7 #21 H5 #19 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 H6 #20 2.468 0.061 0.204 -0.144 0.000 2.970 0.022 H8 #22 N1 #1 2.819 0.026 0.201 -0.175 -36.525 3.252 0.035 H8 #22 C1 #2 2.628 0.188 0.464 -0.277 19.409 3.276 0.033 H8 #22 C2 #3 2.922 -0.002 0.137 -0.139 0.000 3.276 0.033 H8 #22 C5 #8 2.456 0.561 1.003 -0.442 20.922 3.299 0.033 H8 #22 C6 #11 3.386 -0.032 0.022 -0.053 6.941 3.276 0.033 H8 #22 C7 #12 2.806 0.050 0.238 -0.188 38.976 3.299 0.033 H8 #22 O3 #13 2.180 0.009 0.098 -0.090 -49.579 2.494 0.019 H8 #22 H1 #15 2.273 0.014 0.121 -0.107 23.799 2.614 0.022 H8 #22 H5 #19 2.405 0.021 0.132 -0.112 0.000 2.792 0.021 H9 #23 C3 #4 3.149 0.021 0.160 -0.139 0.000 3.633 0.027 H9 #23 O1 #5 3.479 -0.032 0.017 -0.049 0.000 3.280 0.036 H9 #23 O2 #9 2.593 0.262 0.595 -0.332 0.000 3.280 0.036 H9 #23 N3 #10 3.339 -0.023 0.067 -0.091 0.000 3.563 0.030 H9 #23 H8 #22 2.600 -0.016 0.052 -0.067 0.000 2.792 0.021 H10 #24 C3 #4 2.621 0.691 1.144 -0.453 0.000 3.633 0.027 H10 #24 O1 #5 2.473 0.526 0.976 -0.451 0.000 3.280 0.036 H10 #24 O2 #9 3.249 -0.036 0.041 -0.077 0.000 3.280 0.036 H10 #24 N3 #10 2.610 0.624 1.070 -0.445 0.000 3.563 0.030 H11 #25 C3 #4 3.481 -0.030 0.016 -0.046 19.800 3.299 0.033 H11 #25 C4 #7 2.540 0.323 0.667 -0.344 12.846 3.276 0.033 H11 #25 C7 #12 2.775 0.069 0.271 -0.202 29.557 3.299 0.033 H11 #25 H10 #24 2.314 0.063 0.206 -0.143 0.000 2.792 0.021 H12 #26 C5 #8 2.623 0.686 1.137 -0.451 0.000 3.633 0.027 H12 #26 O2 #9 2.570 0.302 0.654 -0.352 0.000 3.280 0.036 H12 #26 O3 #13 2.615 0.331 0.686 -0.356 0.000 3.368 0.034 H12 #26 O4 #14 3.280 -0.034 0.048 -0.082 0.000 3.368 0.034 H13 #27 C5 #8 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027 H13 #27 O3 #13 3.288 -0.034 0.047 -0.081 0.000 3.368 0.034 H13 #27 O4 #14 2.608 0.343 0.705 -0.361 0.000 3.368 0.034 H13 #27 H11 #25 2.388 0.027 0.144 -0.117 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CEFMEN : 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 9909908391 MOL halgren O E = 34.3289 G = 4.77E-07 MMFF94S 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) 34.32892 Bond Stretching 4.46042 Angle Bending 32.11895 Out-of-Plane Bending 0.44723 Stretch-Bend -0.37569 Bond Torsion Rotatable Bonds 7.52559 Ring Bonds 2.22140 Total Torsion 9.74699 Nonbonded vdW Repulsion 83.47505 vdW Attraction -55.41682 Net vdW 28.05823 Electrostatic -40.12721 RMS gradient = 3.55E-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 #18 15 1 0 1.819 1.805 0.014 0.041 2.893 S1 #1 C4 #21 15 20 0 1.814 1.822 -0.008 0.014 2.757 S2 #2 C12 #29 44 63 0 1.713 1.717 -0.004 0.003 3.589 S2 #2 C13 #30 44 63 0 1.713 1.717 -0.004 0.004 3.589 S3 #3 C14 #31 15 1 0 1.822 1.805 0.017 0.060 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 1.208 1.222 -0.014 0.193 12.950 O2 #5 C7 #24 7 3 0 1.217 1.222 -0.005 0.027 12.950 O3 #6 C7 #24 6 3 0 1.347 1.355 -0.008 0.028 5.801 O3 #6 H31 #36 6 24 0 0.981 0.981 0.000 0.000 7.403 O4 #7 C8 #25 7 3 0 1.223 1.222 0.001 0.001 12.950 O5 #8 N3 #11 6 9 0 1.401 1.395 0.006 0.011 4.491 O5 #8 C10 #27 6 1 0 1.423 1.418 0.005 0.010 5.047 N1 #9 C3 #20 10 2 0 1.358 1.362 -0.004 0.007 6.329 N1 #9 C4 #21 10 20 0 1.444 1.456 -0.012 0.048 4.240 N1 #9 C6 #23 10 3 0 1.347 1.369 -0.022 0.209 5.829 N2 #10 C5 #22 10 20 0 1.483 1.456 0.027 0.209 4.240 N2 #10 C8 #25 10 3 0 1.378 1.369 0.009 0.036 5.829 N2 #10 H21 #39 10 28 0 1.018 1.015 0.003 0.003 6.663 N3 #11 C9 #26 9 3 0 1.305 1.290 0.015 0.163 10.077 N4 #12 C11 #28 66 64 0 1.398 1.369 0.029 0.258 4.456 N4 #12 C13 #30 66 63 0 1.308 1.313 -0.005 0.017 8.326 N5 #13 C13 #30 40 63 0 1.336 1.348 -0.012 0.077 6.733 N5 #13 H510 #42 40 28 0 1.012 1.018 -0.006 0.019 6.576 N5 #13 H520 #43 40 28 0 1.010 1.018 -0.008 0.031 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 1.521 1.482 0.039 0.461 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 0.001 4.766 C2 #19 C3 #20 2 2 0 1.357 1.333 0.024 0.375 9.505 C2 #19 C14 #31 2 1 0 1.519 1.482 0.037 0.405 4.539 C3 #20 C7 #24 2 3 1 1.489 1.468 0.021 0.141 4.565 C4 #21 C5 #22 20 20 0 1.560 1.526 0.034 0.280 3.663 C4 #21 H41 #37 20 5 0 1.096 1.093 0.003 0.004 4.852 C5 #22 C6 #23 20 3 0 1.561 1.530 0.031 0.215 3.298 C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.008 4.852 C8 #25 C9 #26 3 3 1 1.531 1.489 0.042 0.523 4.418 C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.449 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 0.029 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 = 4.4604 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 93.188 94.913 -1.725 0.090 1.366 C12 S2 #2 C13 63 44 63 0 89.739 88.495 1.244 0.066 1.962 C14 S3 #3 C15 1 15 63 0 101.786 98.330 3.456 0.333 1.304 C7 O3 #6 H31 3 6 24 0 102.439 111.948 -9.509 1.232 0.583 N3 O5 #8 C10 9 6 1 0 108.405 106.496 1.909 0.128 1.628 C3 N1 #9 C4 2 10 20 0 125.320 111.544 13.776 4.257 1.132 C3 N1 #9 C6 2 10 3 0 136.380 120.703 15.677 4.798 1.000 C4 N1 #9 C6 20 10 3 4 97.831 93.349 4.482 0.585 1.371 C5 N2 #10 C8 20 10 3 0 121.654 122.540 -0.886 0.016 0.936 C5 N2 #10 H21 20 10 28 0 121.198 123.394 -2.196 0.060 0.555 C8 N2 #10 H21 3 10 28 0 116.836 120.277 -3.441 0.153 0.575 O5 N3 #11 C9 6 9 3 0 112.703 106.872 5.831 1.129 1.579 C11 N4 #12 C13 64 66 63 0 110.998 103.779 7.219 1.308 1.206 C13 N5 #13 H510 63 40 28 0 119.403 116.188 3.215 0.148 0.670 C13 N5 #13 H520 63 40 28 0 122.509 116.188 6.321 0.561 0.670 H510 N5 #13 H520 28 40 28 0 118.086 109.160 8.926 0.917 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 0 120.677 118.049 2.628 0.165 1.111 C15 N6 #14 C16 63 39 1 0 129.912 123.380 6.532 0.762 0.854 N6 N7 #15 N8 39 65 66 0 105.125 106.360 -1.235 0.054 1.589 N7 N8 #16 N9 65 66 66 0 111.076 111.306 -0.230 0.002 1.932 N8 N9 #17 C15 66 66 63 0 105.851 106.735 -0.884 0.024 1.406 S1 C1 #18 C2 15 1 2 0 114.123 109.560 4.563 0.476 1.078 S1 C1 #18 H11 15 1 5 0 106.051 109.609 -3.558 0.164 0.576 S1 C1 #18 H12 15 1 5 0 108.323 109.609 -1.286 0.021 0.576 C2 C1 #18 H11 2 1 5 0 109.880 110.292 -0.412 0.002 0.632 C2 C1 #18 H12 2 1 5 0 110.201 110.292 -0.091 0.000 0.632 H11 C1 #18 H12 5 1 5 0 108.023 108.836 -0.813 0.008 0.516 C1 C2 #19 C3 1 2 2 0 122.625 122.141 0.484 0.003 0.672 C1 C2 #19 C14 1 2 1 0 114.425 118.043 -3.618 0.221 0.752 C3 C2 #19 C14 2 2 1 0 122.877 122.141 0.736 0.008 0.672 N1 C3 #20 C2 10 2 2 0 120.939 120.828 0.111 0.000 1.003 N1 C3 #20 C7 10 2 3 1 116.157 115.698 0.459 0.005 1.039 C2 C3 #20 C7 2 2 3 1 122.888 111.297 11.591 1.475 0.545 S1 C4 #21 N1 15 20 10 0 106.703 109.525 -2.822 0.208 1.170 S1 C4 #21 C5 15 20 20 0 118.923 109.793 9.130 1.810 1.058 S1 C4 #21 H41 15 20 5 0 114.468 114.339 0.129 0.000 0.562 N1 C4 #21 C5 10 20 20 4 86.969 87.497 -0.528 0.009 1.468 N1 C4 #21 H41 10 20 5 0 113.117 112.010 1.107 0.018 0.663 C5 C4 #21 H41 20 20 5 0 113.158 113.940 -0.782 0.008 0.564 N2 C5 #22 C4 10 20 20 0 118.807 113.170 5.637 0.691 1.032 N2 C5 #22 C6 10 20 3 0 115.639 113.988 1.651 0.060 1.016 N2 C5 #22 H51 10 20 5 0 110.580 112.010 -1.430 0.030 0.663 C4 C5 #22 C6 20 20 3 4 84.809 88.961 -4.152 0.593 1.524 C4 C5 #22 H51 20 20 5 0 113.340 113.940 -0.600 0.004 0.564 C6 C5 #22 H51 3 20 5 0 111.434 112.989 -1.555 0.033 0.624 O1 C6 #23 N1 7 3 10 0 133.231 127.152 6.079 0.704 0.907 O1 C6 #23 C5 7 3 20 0 136.129 129.492 6.637 0.657 0.713 N1 C6 #23 C5 10 3 20 4 90.367 92.724 -2.357 0.166 1.338 O2 C7 #24 O3 7 3 6 0 121.566 124.425 -2.859 0.211 1.155 O2 C7 #24 C3 7 3 2 1 126.399 122.623 3.776 0.285 0.936 O3 C7 #24 C3 6 3 2 1 111.968 106.510 5.458 0.586 0.932 O4 C8 #25 N2 7 3 10 0 124.136 127.152 -3.016 0.185 0.907 O4 C8 #25 C9 7 3 3 1 120.893 117.024 3.869 0.293 0.919 N2 C8 #25 C9 10 3 3 1 114.905 110.421 4.484 0.482 1.129 N3 C9 #26 C8 9 3 3 1 122.539 115.704 6.835 1.024 1.050 N3 C9 #26 C11 9 3 64 1 117.381 117.060 0.321 0.002 1.053 C8 C9 #26 C11 3 3 64 2 120.058 118.840 1.218 0.028 0.880 O5 C10 #27 H103 6 1 5 0 110.233 108.577 1.656 0.046 0.781 O5 C10 #27 H1 6 1 5 0 108.394 108.577 -0.183 0.001 0.781 O5 C10 #27 H2 6 1 5 0 110.240 108.577 1.663 0.047 0.781 H103 C10 #27 H1 5 1 5 0 108.840 108.836 0.004 0.000 0.516 H103 C10 #27 H2 5 1 5 0 110.239 108.836 1.403 0.022 0.516 H1 C10 #27 H2 5 1 5 0 108.847 108.836 0.011 0.000 0.516 N4 C11 #28 C9 66 64 3 1 121.253 121.821 -0.568 0.007 0.949 N4 C11 #28 C12 66 64 63 0 113.411 111.621 1.790 0.072 1.038 C9 C11 #28 C12 3 64 63 1 125.333 124.890 0.443 0.004 0.828 S2 C12 #29 C11 44 63 64 0 110.536 108.480 2.056 0.078 0.853 S2 C12 #29 H121 44 63 5 0 120.282 126.141 -5.859 0.308 0.393 C11 C12 #29 H121 64 63 5 0 129.179 131.721 -2.542 0.083 0.577 S2 C13 #30 N4 44 63 66 0 115.314 114.516 0.798 0.012 0.854 S2 C13 #30 N5 44 63 40 0 121.557 125.881 -4.324 0.398 0.943 N4 C13 #30 N5 66 63 40 0 123.129 130.926 -7.797 1.321 0.940 S3 C14 #31 C2 15 1 2 0 113.084 109.560 3.524 0.286 1.078 S3 C14 #31 H141 15 1 5 0 106.871 109.609 -2.738 0.096 0.576 S3 C14 #31 H142 15 1 5 0 107.503 109.609 -2.106 0.057 0.576 C2 C14 #31 H141 2 1 5 0 113.795 110.292 3.503 0.166 0.632 C2 C14 #31 H142 2 1 5 0 108.577 110.292 -1.715 0.041 0.632 H141 C14 #31 H142 5 1 5 0 106.651 108.836 -2.185 0.055 0.516 S3 C15 #32 N6 15 63 39 0 123.898 117.958 5.940 0.789 1.064 S3 C15 #32 N9 15 63 66 0 127.562 124.490 3.072 0.195 0.962 N6 C15 #32 N9 39 63 66 0 108.536 110.865 -2.329 0.122 1.012 N6 C16 #33 H4 39 1 5 0 108.706 106.299 2.407 0.101 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 0 109.615 106.299 3.316 0.191 0.811 H4 C16 #33 H5 5 1 5 0 110.715 108.836 1.879 0.039 0.516 H4 C16 #33 H6 5 1 5 0 109.546 108.836 0.710 0.006 0.516 H5 C16 #33 H6 5 1 5 0 109.481 108.836 0.645 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 32.1189 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 93.188 -1.725 0.014 -0.019 0.300 C4 S1 #1 C1 20 15 1 0 93.188 -1.725 -0.008 0.011 0.300 C12 S2 #2 C13 63 44 63 0 89.739 1.244 -0.004 -0.007 0.591 C13 S2 #2 C12 63 44 63 0 89.739 1.244 -0.004 -0.007 0.591 C14 S3 #3 C15 1 15 63 0 101.786 3.456 0.017 0.045 0.300 C15 S3 #3 C14 63 15 1 0 101.786 3.456 -0.008 -0.022 0.300 C7 O3 #6 H31 3 6 24 0 102.439 -9.509 -0.008 0.042 0.215 H31 O3 #6 C7 24 6 3 0 102.439 -9.509 0.000 0.000 0.064 N3 O5 #8 C10 9 6 1 0 108.405 1.909 0.006 0.008 0.300 C10 O5 #8 N3 1 6 9 0 108.405 1.909 0.005 0.008 0.300 C3 N1 #9 C4 2 10 20 0 125.320 13.776 -0.004 -0.041 0.300 C4 N1 #9 C3 20 10 2 0 125.320 13.776 -0.012 -0.128 0.300 C3 N1 #9 C6 2 10 3 0 136.380 15.677 -0.004 -0.046 0.300 C6 N1 #9 C3 3 10 2 0 136.380 15.677 -0.022 -0.258 0.300 C4 N1 #9 C6 20 10 3 4 97.831 4.482 -0.012 -0.042 0.300 C6 N1 #9 C4 3 10 20 4 97.831 4.482 -0.022 -0.074 0.300 C5 N2 #10 C8 20 10 3 0 121.654 -0.886 0.027 -0.018 0.300 C8 N2 #10 C5 3 10 20 0 121.654 -0.886 0.009 -0.006 0.300 C5 N2 #10 H21 20 10 28 0 121.198 -2.196 0.027 -0.045 0.300 H21 N2 #10 C5 28 10 20 0 121.198 -2.196 0.003 -0.001 0.100 C8 N2 #10 H21 3 10 28 0 116.836 -3.441 0.009 -0.011 0.137 H21 N2 #10 C8 28 10 3 0 116.836 -3.441 0.003 -0.001 0.066 O5 N3 #11 C9 6 9 3 0 112.703 5.831 0.006 0.025 0.300 C9 N3 #11 O5 3 9 6 0 112.703 5.831 0.015 0.067 0.300 C11 N4 #12 C13 64 66 63 0 110.998 7.219 0.029 -0.092 -0.173 C13 N4 #12 C11 63 66 64 0 110.998 7.219 -0.005 -0.020 0.213 C13 N5 #13 H510 63 40 28 0 119.403 3.215 -0.012 -0.030 0.300 H510 N5 #13 C13 28 40 63 0 119.403 3.215 -0.006 -0.005 0.100 C13 N5 #13 H520 63 40 28 0 122.509 6.321 -0.012 -0.059 0.300 H520 N5 #13 C13 28 40 63 0 122.509 6.321 -0.008 -0.013 0.100 H510 N5 #13 H520 28 40 28 0 118.086 8.926 -0.006 -0.013 0.094 H520 N5 #13 H510 28 40 28 0 118.086 8.926 -0.008 -0.017 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 -0.001 0.741 N7 N6 #14 C16 65 39 1 0 120.677 2.628 0.005 0.011 0.300 C16 N6 #14 N7 1 39 65 0 120.677 2.628 -0.009 -0.019 0.300 C15 N6 #14 C16 63 39 1 0 129.912 6.532 0.000 0.001 0.500 C16 N6 #14 C15 1 39 63 0 129.912 6.532 -0.009 -0.048 0.313 N6 N7 #15 N8 39 65 66 0 105.125 -1.235 0.005 -0.007 0.397 N8 N7 #15 N6 66 65 39 0 105.125 -1.235 0.004 -0.003 0.258 N7 N8 #16 N9 65 66 66 0 111.076 -0.230 0.004 0.000 0.199 N9 N8 #16 N7 66 66 65 0 111.076 -0.230 0.007 0.000 0.101 N8 N9 #17 C15 66 66 63 0 105.851 -0.884 0.007 -0.001 0.077 C15 N9 #17 N8 63 66 66 0 105.851 -0.884 -0.001 0.001 0.234 S1 C1 #18 C2 15 1 2 0 114.123 4.563 0.014 0.082 0.500 C2 C1 #18 S1 2 1 15 0 114.123 4.563 0.039 0.134 0.300 S1 C1 #18 H11 15 1 5 0 106.051 -3.558 0.014 -0.033 0.255 H11 C1 #18 S1 5 1 15 0 106.051 -3.558 0.002 0.000 0.018 S1 C1 #18 H12 15 1 5 0 108.323 -1.286 0.014 -0.012 0.255 H12 C1 #18 S1 5 1 15 0 108.323 -1.286 0.002 0.000 0.018 C2 C1 #18 H11 2 1 5 0 109.880 -0.412 0.039 -0.009 0.234 H11 C1 #18 C2 5 1 2 0 109.880 -0.412 0.002 0.000 0.088 C2 C1 #18 H12 2 1 5 0 110.201 -0.091 0.039 -0.002 0.234 H12 C1 #18 C2 5 1 2 0 110.201 -0.091 0.002 0.000 0.088 H11 C1 #18 H12 5 1 5 0 108.023 -0.813 0.002 0.000 0.115 H12 C1 #18 H11 5 1 5 0 108.023 -0.813 0.002 0.000 0.115 C1 C2 #19 C3 1 2 2 0 122.625 0.484 0.039 0.010 0.203 C3 C2 #19 C1 2 2 1 0 122.625 0.484 0.024 0.006 0.207 C1 C2 #19 C14 1 2 1 0 114.425 -3.618 0.039 -0.089 0.250 C14 C2 #19 C1 1 2 1 0 114.425 -3.618 0.037 -0.083 0.250 C3 C2 #19 C14 2 2 1 0 122.877 0.736 0.024 0.009 0.207 C14 C2 #19 C3 1 2 2 0 122.877 0.736 0.037 0.014 0.203 N1 C3 #20 C2 10 2 2 0 120.939 0.111 -0.004 0.000 0.300 C2 C3 #20 N1 2 2 10 0 120.939 0.111 0.024 0.002 0.300 N1 C3 #20 C7 10 2 3 1 116.157 0.459 -0.004 -0.001 0.300 C7 C3 #20 N1 3 2 10 1 116.157 0.459 0.021 0.007 0.300 C2 C3 #20 C7 2 2 3 2 122.888 11.591 0.024 0.108 0.155 C7 C3 #20 C2 3 2 2 2 122.888 11.591 0.021 0.069 0.112 S1 C4 #21 N1 15 20 10 0 106.703 -2.822 -0.008 0.030 0.500 N1 C4 #21 S1 10 20 15 0 106.703 -2.822 -0.012 0.026 0.300 S1 C4 #21 C5 15 20 20 0 118.923 9.130 -0.008 -0.096 0.500 C5 C4 #21 S1 20 20 15 0 118.923 9.130 0.034 0.232 0.300 S1 C4 #21 H41 15 20 5 0 114.468 0.129 -0.008 -0.001 0.350 H41 C4 #21 S1 5 20 15 0 114.468 0.129 0.003 0.000 0.050 N1 C4 #21 C5 10 20 20 4 86.969 -0.528 -0.012 0.005 0.300 C5 C4 #21 N1 20 20 10 4 86.969 -0.528 0.034 -0.013 0.300 N1 C4 #21 H41 10 20 5 0 113.117 1.107 -0.012 -0.010 0.300 H41 C4 #21 N1 5 20 10 0 113.117 1.107 0.003 0.001 0.100 C5 C4 #21 H41 20 20 5 0 113.158 -0.782 0.034 -0.005 0.079 H41 C4 #21 C5 5 20 20 0 113.158 -0.782 0.003 -0.001 0.101 N2 C5 #22 C4 10 20 20 0 118.807 5.637 0.027 0.114 0.300 C4 C5 #22 N2 20 20 10 0 118.807 5.637 0.034 0.143 0.300 N2 C5 #22 C6 10 20 3 0 115.639 1.651 0.027 0.033 0.300 C6 C5 #22 N2 3 20 10 0 115.639 1.651 0.031 0.039 0.300 N2 C5 #22 H51 10 20 5 0 110.580 -1.430 0.027 -0.029 0.300 H51 C5 #22 N2 5 20 10 0 110.580 -1.430 0.005 -0.002 0.100 C4 C5 #22 C6 20 20 3 4 84.809 -4.152 0.034 -0.153 0.437 C6 C5 #22 C4 3 20 20 4 84.809 -4.152 0.031 -0.196 0.607 C4 C5 #22 H51 20 20 5 0 113.340 -0.600 0.034 -0.004 0.079 H51 C5 #22 C4 5 20 20 0 113.340 -0.600 0.005 -0.001 0.101 C6 C5 #22 H51 3 20 5 0 111.434 -1.555 0.031 0.006 -0.049 H51 C5 #22 C6 5 20 3 0 111.434 -1.555 0.005 -0.003 0.171 O1 C6 #23 N1 7 3 10 0 133.231 6.079 -0.014 -0.167 0.771 N1 C6 #23 O1 10 3 7 0 133.231 6.079 -0.022 -0.118 0.353 O1 C6 #23 C5 7 3 20 0 136.129 6.637 -0.014 -0.205 0.865 C5 C6 #23 O1 20 3 7 0 136.129 6.637 0.031 -0.094 -0.181 N1 C6 #23 C5 10 3 20 4 90.367 -2.357 -0.022 0.039 0.300 C5 C6 #23 N1 20 3 10 4 90.367 -2.357 0.031 -0.055 0.300 O2 C7 #24 O3 7 3 6 0 121.566 -2.859 -0.005 0.022 0.578 O3 C7 #24 O2 6 3 7 0 121.566 -2.859 -0.008 0.029 0.494 O2 C7 #24 C3 7 3 2 1 126.399 3.776 -0.005 -0.040 0.794 C3 C7 #24 O2 2 3 7 1 126.399 3.776 0.021 0.043 0.214 O3 C7 #24 C3 6 3 2 1 111.968 5.458 -0.008 -0.053 0.473 C3 C7 #24 O3 2 3 6 1 111.968 5.458 0.021 0.125 0.429 O4 C8 #25 N2 7 3 10 0 124.136 -3.016 0.001 -0.007 0.771 N2 C8 #25 O4 10 3 7 0 124.136 -3.016 0.009 -0.025 0.353 O4 C8 #25 C9 7 3 3 1 120.893 3.869 0.001 0.010 0.866 C9 C8 #25 O4 3 3 7 1 120.893 3.869 0.042 -0.038 -0.093 N2 C8 #25 C9 10 3 3 1 114.905 4.484 0.009 0.032 0.300 C9 C8 #25 N2 3 3 10 1 114.905 4.484 0.042 0.143 0.300 N3 C9 #26 C8 9 3 3 1 122.539 6.835 0.015 0.078 0.300 C8 C9 #26 N3 3 3 9 1 122.539 6.835 0.042 0.218 0.300 N3 C9 #26 C11 9 3 64 2 117.381 0.321 0.015 0.004 0.300 C11 C9 #26 N3 64 3 9 2 117.381 0.321 0.036 0.009 0.300 C8 C9 #26 C11 3 3 64 3 120.058 1.218 0.042 0.039 0.300 C11 C9 #26 C8 64 3 3 3 120.058 1.218 0.036 0.033 0.300 O5 C10 #27 H103 6 1 5 0 110.233 1.656 0.005 0.010 0.436 H103 C10 #27 O5 5 1 6 0 110.233 1.656 0.001 0.000 0.013 O5 C10 #27 H1 6 1 5 0 108.394 -0.183 0.005 -0.001 0.436 H1 C10 #27 O5 5 1 6 0 108.394 -0.183 0.000 0.000 0.013 O5 C10 #27 H2 6 1 5 0 110.240 1.663 0.005 0.010 0.436 H2 C10 #27 O5 5 1 6 0 110.240 1.663 0.001 0.000 0.013 H103 C10 #27 H1 5 1 5 0 108.840 0.004 0.001 0.000 0.115 H1 C10 #27 H103 5 1 5 0 108.840 0.004 0.000 0.000 0.115 H103 C10 #27 H2 5 1 5 0 110.239 1.403 0.001 0.001 0.115 H2 C10 #27 H103 5 1 5 0 110.239 1.403 0.001 0.001 0.115 H1 C10 #27 H2 5 1 5 0 108.847 0.011 0.000 0.000 0.115 H2 C10 #27 H1 5 1 5 0 108.847 0.011 0.001 0.000 0.115 N4 C11 #28 C9 66 64 3 1 121.253 -0.568 0.029 -0.013 0.300 C9 C11 #28 N4 3 64 66 1 121.253 -0.568 0.036 -0.015 0.300 N4 C11 #28 C12 66 64 63 0 113.411 1.790 0.029 0.010 0.078 C12 C11 #28 N4 63 64 66 0 113.411 1.790 0.008 0.006 0.171 C9 C11 #28 C12 3 64 63 1 125.333 0.443 0.036 0.012 0.300 C12 C11 #28 C9 63 64 3 1 125.333 0.443 0.008 0.003 0.300 S2 C12 #29 C11 44 63 64 0 110.536 2.056 -0.004 -0.011 0.581 C11 C12 #29 S2 64 63 44 0 110.536 2.056 0.008 0.017 0.426 S2 C12 #29 H121 44 63 5 0 120.282 -5.859 -0.004 0.023 0.446 H121 C12 #29 S2 5 63 44 0 120.282 -5.859 0.001 0.000 -0.015 C11 C12 #29 H121 64 63 5 0 129.179 -2.542 0.008 -0.018 0.370 H121 C12 #29 C11 5 63 64 0 129.179 -2.542 0.001 0.000 0.055 S2 C13 #30 N4 44 63 66 0 115.314 0.798 -0.004 -0.004 0.542 N4 C13 #30 S2 66 63 44 0 115.314 0.798 -0.005 -0.004 0.365 S2 C13 #30 N5 44 63 40 0 121.557 -4.324 -0.004 0.021 0.500 N5 C13 #30 S2 40 63 44 0 121.557 -4.324 -0.012 0.040 0.300 N4 C13 #30 N5 66 63 40 0 123.129 -7.797 -0.005 0.031 0.300 N5 C13 #30 N4 40 63 66 0 123.129 -7.797 -0.012 0.073 0.300 S3 C14 #31 C2 15 1 2 0 113.084 3.524 0.017 0.077 0.500 C2 C14 #31 S3 2 1 15 0 113.084 3.524 0.037 0.097 0.300 S3 C14 #31 H141 15 1 5 0 106.871 -2.738 0.017 -0.030 0.255 H141 C14 #31 S3 5 1 15 0 106.871 -2.738 -0.001 0.000 0.018 S3 C14 #31 H142 15 1 5 0 107.503 -2.106 0.017 -0.023 0.255 H142 C14 #31 S3 5 1 15 0 107.503 -2.106 0.003 0.000 0.018 C2 C14 #31 H141 2 1 5 0 113.795 3.503 0.037 0.075 0.234 H141 C14 #31 C2 5 1 2 0 113.795 3.503 -0.001 0.000 0.088 C2 C14 #31 H142 2 1 5 0 108.577 -1.715 0.037 -0.037 0.234 H142 C14 #31 C2 5 1 2 0 108.577 -1.715 0.003 -0.001 0.088 H141 C14 #31 H142 5 1 5 0 106.651 -2.185 -0.001 0.000 0.115 H142 C14 #31 H141 5 1 5 0 106.651 -2.185 0.003 -0.002 0.115 S3 C15 #32 N6 15 63 39 0 123.898 5.940 -0.008 -0.062 0.500 N6 C15 #32 S3 39 63 15 0 123.898 5.940 0.000 0.000 0.300 S3 C15 #32 N9 15 63 66 0 127.562 3.072 -0.008 -0.032 0.500 N9 C15 #32 S3 66 63 15 0 127.562 3.072 -0.001 -0.003 0.300 N6 C15 #32 N9 39 63 66 0 108.536 -2.329 0.000 0.000 0.436 N9 C15 #32 N6 66 63 39 0 108.536 -2.329 -0.001 0.004 0.525 N6 C16 #33 H4 39 1 5 0 108.706 2.407 -0.009 -0.035 0.607 H4 C16 #33 N6 5 1 39 0 108.706 2.407 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 0 109.615 3.316 -0.009 -0.048 0.607 H6 C16 #33 N6 5 1 39 0 109.615 3.316 0.000 0.000 0.092 H4 C16 #33 H5 5 1 5 0 110.715 1.879 0.000 0.000 0.115 H5 C16 #33 H4 5 1 5 0 110.715 1.879 0.000 0.000 0.115 H4 C16 #33 H6 5 1 5 0 109.546 0.710 0.000 0.000 0.115 H6 C16 #33 H4 5 1 5 0 109.546 0.710 0.000 0.000 0.115 H5 C16 #33 H6 5 1 5 0 109.481 0.645 0.000 0.000 0.115 H6 C16 #33 H5 5 1 5 0 109.481 0.645 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3757 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 6.692 0.015 0.015 C3 N1 C6 C4 #21 2 10 3 20 -7.922 0.021 0.015 C4 N1 C6 C3 #20 20 10 3 2 5.507 0.010 0.015 C5 N2 C8 H21 #39 20 10 3 28 5.666 0.011 0.015 C5 N2 H21 C8 #25 20 10 28 3 -5.638 0.010 0.015 C8 N2 H21 C5 #22 3 10 28 20 5.404 0.010 0.015 C13 N5 H510 H520 #43 63 40 28 28 -0.517 0.000 0.030 C13 N5 H520 H510 #42 63 40 28 28 0.534 0.000 0.030 H510 N5 H520 C13 #30 28 40 28 63 -0.510 0.000 0.030 N7 N6 C15 C16 #33 65 39 63 1 0.172 0.000 0.020 N7 N6 C16 C15 #32 65 39 1 63 -0.188 0.000 0.020 C15 N6 C16 N7 #15 63 39 1 65 0.211 0.000 0.020 C1 C2 C3 C14 #31 1 2 2 1 2.747 0.005 0.030 C1 C2 C14 C3 #20 1 2 1 2 -2.541 0.004 0.030 C3 C2 C14 C1 #18 2 2 1 1 2.755 0.005 0.030 N1 C3 C2 C7 #24 10 2 2 3 -1.259 0.001 0.020 N1 C3 C7 C2 #19 10 2 3 2 1.203 0.001 0.020 C2 C3 C7 N1 #9 2 2 3 10 -1.286 0.001 0.020 O1 C6 N1 C5 #22 7 3 10 20 5.450 0.084 0.129 O1 C6 C5 N1 #9 7 3 20 10 -5.731 0.093 0.129 N1 C6 C5 O1 #4 10 3 20 7 3.968 0.045 0.129 O2 C7 O3 C3 #20 7 3 6 2 2.601 0.019 0.127 O2 C7 C3 O3 #6 7 3 2 6 -2.754 0.021 0.127 O3 C7 C3 O2 #5 6 3 2 7 2.390 0.016 0.127 O4 C8 N2 C9 #26 7 3 10 3 2.666 0.020 0.130 O4 C8 C9 N2 #10 7 3 3 10 -2.571 0.019 0.130 N2 C8 C9 O4 #7 10 3 3 7 2.433 0.017 0.130 N3 C9 C8 C11 #28 9 3 3 64 -1.513 0.007 0.130 N3 C9 C11 C8 #25 9 3 64 3 1.436 0.006 0.130 C8 C9 C11 N3 #11 3 3 64 9 -1.473 0.006 0.130 N4 C11 C9 C12 #29 66 64 3 63 -0.567 0.000 0.040 N4 C11 C12 C9 #26 66 64 63 3 0.529 0.000 0.040 C9 C11 C12 N4 #12 3 64 63 66 -0.595 0.000 0.040 S2 C12 C11 H121 #41 44 63 64 5 0.488 0.000 0.014 S2 C12 H121 C11 #28 44 63 5 64 -0.529 0.000 0.014 C11 C12 H121 S2 #2 64 63 5 44 0.590 0.000 0.014 S2 C13 N4 N5 #13 44 63 66 40 0.112 0.000 0.050 S2 C13 N5 N4 #12 44 63 40 66 -0.119 0.000 0.050 N4 C13 N5 S2 #2 66 63 40 44 0.121 0.000 0.050 S3 C15 N6 N9 #17 15 63 39 66 0.690 0.001 0.050 S3 C15 N9 N6 #14 15 63 66 39 -0.723 0.001 0.050 N6 C15 N9 S3 #3 39 63 66 15 0.604 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4472 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 20.053 -0.487 0.000 0.000 -0.650 S1 C1 #18 C2 #19 C14 15 1 2 1 0 -156.930 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C3 15 20 10 2 0 -52.695 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C6 15 20 10 3 0 120.550 0.000 0.000 0.000 0.000 S1 C4 #21 C5 #22 N2 15 20 20 10 0 7.997 0.191 0.000 0.000 0.200 S1 C4 #21 C5 #22 C6 15 20 20 3 0 -108.484 0.182 0.000 0.000 0.200 S1 C4 #21 C5 #22 H51 15 20 20 5 0 140.389 0.148 0.000 0.000 0.200 S2 C12 #29 C11 #28 N4 44 63 64 66 0 0.290 0.000 0.000 7.000 0.000 S2 C12 #29 C11 #28 C9 44 63 64 3 0 179.642 0.000 0.000 7.000 0.000 S2 C13 #30 N4 #12 C11 44 63 66 64 0 0.326 0.000 0.000 7.000 0.000 S2 C13 #30 N5 #13 H510 44 63 40 28 0 -179.756 0.000 0.000 3.600 0.000 S2 C13 #30 N5 #13 H520 44 63 40 28 0 -0.369 0.000 0.000 3.600 0.000 S3 C14 #31 C2 #19 C1 15 1 2 1 0 -54.772 0.000 0.000 0.000 0.000 S3 C14 #31 C2 #19 C3 15 1 2 2 0 128.254 -0.620 0.000 0.000 -0.650 S3 C15 #32 N6 #14 N7 15 63 39 65 0 -178.958 0.001 0.000 4.000 0.000 S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.818 0.001 0.000 4.000 0.000 S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.075 0.002 0.000 7.000 0.000 O1 C6 #23 N1 #9 C3 7 3 10 2 0 -3.769 0.026 0.000 6.000 0.000 O1 C6 #23 N1 #9 C4 7 3 10 20 0 -175.772 0.033 0.000 6.000 0.000 O1 C6 #23 C5 #22 N2 7 3 20 10 0 55.851 0.279 0.000 0.400 0.400 O1 C6 #23 C5 #22 C4 7 3 20 20 0 175.394 0.000 0.000 0.000 0.000 O1 C6 #23 C5 #22 H51 7 3 20 5 0 -71.544 -0.012 0.000 0.000 -0.131 O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.913 1.619 1.662 6.152 -0.058 O2 C7 #24 C3 #20 N1 7 3 2 10 1 52.458 1.572 0.000 2.500 0.000 O2 C7 #24 C3 #20 C2 7 3 2 2 1 -128.975 1.263 0.362 1.978 0.000 O3 C7 #24 C3 #20 N1 6 3 2 10 1 -124.572 1.695 0.000 2.500 0.000 O3 C7 #24 C3 #20 C2 6 3 2 2 1 53.994 0.846 -0.143 1.466 0.000 O4 C8 #25 N2 #10 C5 7 3 10 20 0 0.127 0.000 0.000 6.000 0.000 O4 C8 #25 N2 #10 H21 7 3 10 28 0 173.775 0.052 1.168 4.857 -0.341 O4 C8 #25 C9 #26 N3 7 3 3 9 1 -129.086 0.361 0.000 0.600 0.000 O4 C8 #25 C9 #26 C11 7 3 3 64 1 52.662 0.379 0.000 0.600 0.000 O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.481 0.030 0.000 16.000 0.000 O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.223 0.003 0.000 16.000 0.000 N1 C3 #20 C2 #19 C1 10 2 2 1 0 6.625 0.160 0.000 12.000 0.000 N1 C3 #20 C2 #19 C14 10 2 2 1 0 -176.647 0.041 0.000 12.000 0.000 N1 C4 #21 S1 #1 C1 10 20 15 1 0 62.256 0.001 0.000 0.000 0.336 N1 C4 #21 C5 #22 N2 10 20 20 10 0 115.429 0.197 0.000 0.000 0.200 N1 C4 #21 C5 #22 C6 10 20 20 3 4 -1.052 0.000 0.000 0.000 0.000 N1 C4 #21 C5 #22 H51 10 20 20 5 0 -112.179 0.192 0.000 0.000 0.200 N1 C6 #23 C5 #22 N2 10 3 20 10 0 -118.419 -0.299 0.000 0.000 -0.300 N1 C6 #23 C5 #22 C4 10 3 20 20 4 1.125 -0.300 0.000 0.000 -0.300 N1 C6 #23 C5 #22 H51 10 3 20 5 0 114.187 -0.293 0.000 0.000 -0.300 N2 C5 #22 C4 #21 H41 10 20 20 5 0 -130.683 0.185 0.000 0.000 0.200 N2 C8 #25 C9 #26 N3 10 3 3 9 1 53.749 0.390 0.000 0.600 0.000 N2 C8 #25 C9 #26 C11 10 3 3 64 1 -124.503 0.407 0.000 0.600 0.000 N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.914 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.944 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.014 0.000 0.000 0.000 0.200 N3 C9 #26 C11 #28 N4 9 3 64 66 1 -3.396 0.009 0.000 2.500 0.000 N3 C9 #26 C11 #28 C12 9 3 64 63 1 177.300 0.006 0.000 2.500 0.000 N4 C11 #28 C9 #26 C8 66 64 3 3 1 174.945 0.019 0.000 2.500 0.000 N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.661 0.000 0.000 7.000 0.000 N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.140 0.000 0.000 7.000 0.000 N4 C13 #30 N5 #13 H510 66 63 40 28 0 0.386 0.000 0.000 3.600 0.000 N4 C13 #30 N5 #13 H520 66 63 40 28 0 179.773 0.000 0.000 3.600 0.000 N5 C13 #30 S2 #2 C12 40 63 44 63 0 179.992 0.000 0.000 7.000 0.000 N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.809 0.000 0.000 7.000 0.000 N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.229 0.000 0.000 7.000 0.000 N6 C15 #32 S3 #3 C14 39 63 15 1 0 -175.539 0.009 0.000 1.423 0.000 N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.162 0.000 0.000 7.000 0.000 N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.314 0.000 0.000 4.000 0.000 N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.272 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H5 65 39 1 5 0 -121.105 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.440 0.000 0.000 0.000 0.000 N7 N8 #16 N9 #17 C15 65 66 66 63 0 -0.043 0.000 0.000 7.000 0.000 N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.327 0.000 0.000 4.000 0.000 N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.872 0.000 0.000 4.000 0.000 N9 C15 #32 S3 #3 C14 66 63 15 1 0 5.332 0.012 0.000 1.423 0.000 N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.910 0.000 0.000 4.000 0.000 C1 S1 #1 C4 #21 C5 1 15 20 20 0 158.153 0.098 0.000 0.000 0.336 C1 S1 #1 C4 #21 H41 1 15 20 5 0 -63.681 0.003 0.000 0.000 0.336 C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.875 0.240 0.000 12.000 0.000 C1 C2 #19 C14 #31 H141 1 2 1 5 0 -176.962 0.001 0.000 -0.184 0.220 C1 C2 #19 C14 #31 H142 1 2 1 5 0 64.447 -0.147 0.000 -0.184 0.220 C2 C1 #18 S1 #1 C4 2 1 15 20 0 -49.720 0.028 0.000 0.000 0.400 C2 C3 #20 N1 #9 C4 2 2 10 20 0 12.212 0.268 0.000 6.000 0.000 C2 C3 #20 N1 #9 C6 2 2 10 3 0 -158.064 0.837 0.000 6.000 0.000 C2 C14 #31 S3 #3 C15 2 1 15 63 0 -71.710 0.036 0.000 0.000 0.400 C3 N1 #9 C4 #21 C5 2 10 20 20 0 -172.020 0.000 0.000 0.000 0.000 C3 N1 #9 C4 #21 H41 2 10 20 5 0 74.051 0.000 0.000 0.000 0.000 C3 N1 #9 C6 #23 C5 2 10 3 20 0 170.781 0.154 0.000 6.000 0.000 C3 C2 #19 C1 #18 H11 2 2 1 5 0 139.004 -0.528 0.501 -0.410 -0.535 C3 C2 #19 C1 #18 H12 2 2 1 5 0 -102.074 -0.620 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H141 2 2 1 5 0 6.064 -0.027 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H142 2 2 1 5 0 -112.527 -0.710 0.501 -0.410 -0.535 C3 C7 #24 O3 #6 H31 2 3 6 24 2 174.282 0.051 0.256 4.519 0.258 C4 S1 #1 C1 #18 H11 20 15 1 5 0 -170.821 0.023 0.000 0.000 0.400 C4 S1 #1 C1 #18 H12 20 15 1 5 0 73.431 0.047 0.000 0.000 0.400 C4 N1 #9 C3 #20 C7 20 10 2 3 2 -169.191 0.211 0.000 6.000 0.000 C4 N1 #9 C6 #23 C5 20 10 3 20 4 -1.222 0.003 0.000 6.000 0.000 C4 C5 #22 N2 #10 C8 20 20 10 3 0 79.564 0.000 0.000 0.000 0.000 C4 C5 #22 N2 #10 H21 20 20 10 28 0 -93.808 0.000 0.000 0.000 0.000 C5 N2 #10 C8 #25 C9 20 10 3 3 2 177.188 0.014 0.000 6.000 0.000 C5 C4 #21 N1 #9 C6 20 20 10 3 4 1.225 0.000 0.000 0.000 0.000 C6 N1 #9 C3 #20 C7 3 10 2 3 2 20.533 0.738 0.000 6.000 0.000 C6 N1 #9 C4 #21 H41 3 10 20 5 0 -112.704 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 C8 3 20 10 3 0 178.157 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 H21 3 20 10 28 0 4.785 0.000 0.000 0.000 0.000 C6 C5 #22 C4 #21 H41 3 20 20 5 0 112.837 0.080 0.000 0.000 0.083 C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.853 0.086 0.000 12.000 0.000 C8 N2 #10 C5 #22 H51 3 10 20 5 0 -54.022 0.000 0.000 0.000 0.000 C8 C9 #26 C11 #28 C12 3 3 64 63 1 -4.359 0.014 0.000 2.500 0.000 C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.738 0.043 0.000 3.600 0.000 C9 C8 #25 N2 #10 H21 3 3 10 28 2 -9.165 0.152 0.000 6.000 0.000 C9 C11 #28 N4 #12 C13 3 64 66 63 0 -179.776 0.000 0.000 7.000 0.000 C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.987 0.002 0.000 7.000 0.000 C11 C12 #29 S2 #2 C13 64 63 44 63 0 -0.091 0.000 0.000 7.000 0.000 C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.394 0.000 0.000 7.000 0.000 C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.526 0.000 0.000 7.000 0.000 C14 C2 #19 C1 #18 H11 1 2 1 5 0 -37.978 -0.004 0.000 -0.184 0.220 C14 C2 #19 C1 #18 H12 1 2 1 5 0 80.944 -0.120 0.000 -0.184 0.220 C15 S3 #3 C14 #31 H141 63 15 1 5 0 54.274 0.009 0.000 0.000 0.400 C15 S3 #3 C14 #31 H142 63 15 1 5 0 168.453 0.035 0.000 0.000 0.400 C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.483 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.140 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H6 63 39 1 5 0 178.805 0.000 0.000 0.000 -0.113 H41 C4 #21 C5 #22 H51 5 20 20 5 0 1.709 0.423 0.000 0.000 0.424 H51 C5 #22 N2 #10 H21 5 20 10 28 0 132.606 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.7470 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.543 28.058 83.475 -55.417 -40.127 7.526 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 5.009 -0.174 0.045 -0.218 8.391 4.369 0.268 O1 #4 S1 #1 4.512 -0.082 0.027 -0.109 18.545 4.040 0.113 O2 #5 O1 #4 3.141 -0.018 0.287 -0.305 33.812 3.493 0.076 O3 #6 S3 #3 4.685 -0.073 0.018 -0.091 13.038 4.057 0.117 O3 #6 O1 #4 3.894 -0.058 0.021 -0.079 31.196 3.526 0.076 O4 #7 S1 #1 3.810 -0.094 0.236 -0.330 21.918 4.040 0.113 O4 #7 S2 #2 4.766 -0.063 0.013 -0.076 3.144 4.040 0.113 O5 #8 S1 #1 3.593 0.012 0.527 -0.514 8.842 4.057 0.117 O5 #8 O4 #7 3.649 -0.073 0.049 -0.122 11.103 3.526 0.076 N1 #9 S3 #3 4.981 -0.067 0.012 -0.080 7.437 4.162 0.130 N1 #9 O2 #5 2.981 0.398 0.984 -0.586 18.454 3.717 0.070 N1 #9 O3 #6 3.390 -0.027 0.244 -0.271 18.542 3.742 0.071 N2 #10 S1 #1 3.171 1.641 3.157 -1.516 22.640 4.162 0.130 N2 #10 O1 #4 3.268 0.021 0.345 -0.324 28.028 3.717 0.070 N2 #10 O5 #8 2.735 1.533 2.613 -1.081 16.946 3.742 0.071 N2 #10 N1 #9 3.195 0.262 0.781 -0.519 19.809 3.890 0.072 N3 #11 S1 #1 4.683 -0.086 0.024 -0.110 16.090 4.127 0.126 N3 #11 S2 #2 4.888 -0.069 0.014 -0.083 2.760 4.127 0.126 N3 #11 O4 #7 3.458 -0.061 0.145 -0.206 20.761 3.655 0.072 N3 #11 N2 #10 3.011 0.597 1.296 -0.698 27.342 3.841 0.072 N4 #12 N3 #11 2.793 1.053 1.949 -0.896 25.401 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 3.607 -0.073 0.062 -0.135 17.499 3.559 0.074 N9 #17 N1 #9 4.265 -0.048 0.014 -0.062 10.252 3.767 0.070 C1 #18 S3 #3 3.200 1.509 2.955 -1.447 -8.069 4.180 0.128 C1 #18 O3 #6 4.339 -0.043 0.011 -0.054 -18.106 3.771 0.068 C1 #18 N1 #9 2.881 1.382 2.396 -1.014 -12.327 3.914 0.070 C1 #18 N9 #17 4.147 -0.054 0.021 -0.075 -9.851 3.795 0.067 C2 #19 O1 #4 4.441 -0.041 0.012 -0.053 11.648 3.916 0.061 C2 #19 O2 #5 3.515 -0.012 0.234 -0.246 11.008 3.916 0.061 C2 #19 O3 #6 2.939 1.033 1.864 -0.830 14.970 3.936 0.063 C2 #19 N6 #14 4.621 -0.048 0.014 -0.062 -6.170 4.095 0.069 C2 #19 N8 #16 4.500 -0.042 0.012 -0.054 0.000 3.955 0.063 C2 #19 N9 #17 3.199 0.308 0.807 -0.499 9.551 3.955 0.063 C3 #20 S1 #1 3.078 3.547 5.818 -2.271 -4.392 4.286 0.134 C3 #20 S3 #3 3.911 -0.065 0.421 -0.486 -2.219 4.286 0.134 C3 #20 O1 #4 3.159 0.313 0.804 -0.491 -5.460 3.916 0.061 C3 #20 N2 #10 4.438 -0.054 0.021 -0.075 -5.981 4.055 0.068 C3 #20 N9 #17 3.398 0.069 0.407 -0.338 -4.019 3.955 0.063 C4 #21 O1 #4 3.309 0.011 0.310 -0.299 -18.678 3.747 0.067 C4 #21 O4 #7 3.466 -0.044 0.177 -0.221 -23.795 3.747 0.067 C4 #21 O5 #8 4.364 -0.042 0.010 -0.052 -7.215 3.771 0.068 C4 #21 C2 #19 2.901 1.952 3.147 -1.195 -10.310 4.075 0.067 C5 #22 O4 #7 2.854 0.841 1.617 -0.776 -13.590 3.747 0.067 C5 #22 O5 #8 3.979 -0.062 0.034 -0.096 -4.973 3.771 0.068 C5 #22 N3 #11 4.457 -0.044 0.011 -0.055 -10.508 3.867 0.069 C5 #22 C1 #18 4.110 -0.063 0.039 -0.102 6.128 3.938 0.068 C5 #22 C2 #19 4.203 -0.064 0.045 -0.109 -6.000 4.075 0.067 C5 #22 C3 #20 3.417 0.150 0.568 -0.418 2.464 4.075 0.067 C6 #23 S1 #1 3.431 0.518 1.478 -0.960 -18.454 4.198 0.129 C6 #23 O2 #5 3.286 0.040 0.365 -0.324 -32.736 3.776 0.066 C6 #23 O3 #6 3.958 -0.063 0.040 -0.103 -31.071 3.799 0.067 C6 #23 C1 #18 4.131 -0.063 0.039 -0.103 16.875 3.961 0.068 C6 #23 C2 #19 3.662 -0.008 0.269 -0.277 -10.700 4.095 0.067 C7 #24 S1 #1 4.510 -0.111 0.051 -0.162 -22.968 4.198 0.129 C7 #24 S3 #3 4.482 -0.113 0.056 -0.169 -14.788 4.198 0.129 C7 #24 O1 #4 3.138 0.184 0.621 -0.437 -41.891 3.776 0.066 C7 #24 N9 #17 3.524 -0.042 0.185 -0.227 -22.166 3.823 0.067 C7 #24 C1 #18 3.910 -0.068 0.080 -0.147 16.338 3.961 0.068 C7 #24 C4 #21 3.793 -0.062 0.117 -0.180 20.213 3.961 0.068 C7 #24 C5 #22 4.364 -0.053 0.019 -0.072 14.756 3.961 0.068 C7 #24 C6 #23 3.043 0.822 1.599 -0.776 32.778 3.984 0.068 C8 #25 S1 #1 3.617 0.126 0.808 -0.682 -25.499 4.198 0.129 C8 #25 S2 #2 4.734 -0.091 0.027 -0.118 -3.499 4.198 0.129 C8 #25 O5 #8 2.670 2.273 3.582 -1.309 -12.517 3.799 0.067 C8 #25 N1 #9 4.318 -0.055 0.021 -0.076 -18.869 3.938 0.070 C8 #25 N4 #12 3.885 -0.066 0.054 -0.120 -22.538 3.823 0.067 C8 #25 C4 #21 3.378 0.095 0.477 -0.382 20.230 3.961 0.068 C8 #25 C6 #23 3.868 -0.066 0.099 -0.164 23.107 3.984 0.068 C9 #26 S1 #1 4.647 -0.098 0.034 -0.133 -16.937 4.198 0.129 C9 #26 S2 #2 3.984 -0.114 0.250 -0.364 -2.647 4.198 0.129 C9 #26 C5 #22 3.856 -0.066 0.095 -0.161 9.500 3.961 0.068 C10 #27 S1 #1 4.376 -0.119 0.071 -0.190 -9.390 4.180 0.128 C10 #27 N2 #10 4.082 -0.065 0.041 -0.106 -14.738 3.914 0.070 C10 #27 C8 #25 4.088 -0.065 0.045 -0.110 14.157 3.961 0.068 C10 #27 C9 #26 3.471 0.027 0.347 -0.320 10.616 3.961 0.068 C11 #28 O4 #7 3.078 0.485 1.066 -0.581 -6.409 3.916 0.061 C11 #28 O5 #8 3.617 -0.037 0.181 -0.217 -2.081 3.936 0.063 C11 #28 N2 #10 3.616 -0.004 0.283 -0.287 -6.284 4.055 0.068 C11 #28 N5 #13 3.510 0.055 0.402 -0.347 -8.732 4.055 0.068 C11 #28 C10 #27 4.657 -0.044 0.012 -0.055 2.789 4.075 0.067 C12 #29 O4 #7 3.085 0.467 1.040 -0.572 6.642 3.916 0.061 C12 #29 N2 #10 4.108 -0.067 0.058 -0.125 5.754 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 3.730 -0.040 0.194 -0.234 6.407 4.055 0.068 C12 #29 C8 #25 3.042 1.179 2.096 -0.917 -5.582 4.095 0.067 C13 #30 N3 #11 4.084 -0.065 0.053 -0.119 -19.040 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 4.154 -0.128 0.139 -0.267 -9.749 4.180 0.128 C14 #31 O2 #5 3.962 -0.060 0.032 -0.092 -17.373 3.747 0.067 C14 #31 O3 #6 2.983 0.487 1.108 -0.621 -26.202 3.771 0.068 C14 #31 N1 #9 3.774 -0.066 0.111 -0.177 -9.449 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 4.360 -0.043 0.011 -0.054 0.000 3.795 0.067 C14 #31 N9 #17 2.993 0.507 1.135 -0.628 -10.188 3.795 0.067 C14 #31 C4 #21 4.410 -0.049 0.015 -0.064 12.117 3.938 0.068 C14 #31 C7 #24 2.992 0.961 1.795 -0.834 21.271 3.961 0.068 C15 #32 C1 #18 3.972 -0.065 0.092 -0.157 7.372 4.075 0.067 C15 #32 C2 #19 3.316 0.490 1.111 -0.622 -4.960 4.193 0.068 C15 #32 C3 #20 3.982 -0.060 0.130 -0.190 2.464 4.193 0.068 C15 #32 C7 #24 4.342 -0.060 0.031 -0.091 12.938 4.095 0.067 C16 #33 S3 #3 3.264 1.129 2.404 -1.275 -5.494 4.180 0.128 C16 #33 N8 #16 3.493 -0.041 0.191 -0.231 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 3.223 0.165 0.487 -0.322 0.000 3.929 0.044 H11 #34 N1 #9 3.818 -0.026 0.012 -0.038 0.000 3.563 0.030 H11 #34 C3 #20 3.322 0.010 0.127 -0.117 0.000 3.793 0.025 H11 #34 C4 #21 3.618 -0.028 0.026 -0.054 0.000 3.599 0.028 H11 #34 C14 #31 2.662 0.523 0.919 -0.395 0.000 3.599 0.028 H12 #35 S3 #3 3.009 0.521 1.022 -0.501 0.000 3.929 0.044 H12 #35 N1 #9 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H12 #35 C3 #20 3.126 0.083 0.255 -0.173 0.000 3.793 0.025 H12 #35 C4 #21 2.901 0.146 0.374 -0.228 0.000 3.599 0.028 H12 #35 C14 #31 2.984 0.083 0.272 -0.190 0.000 3.599 0.028 H12 #35 C15 #32 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025 H31 #36 O2 #5 2.197 -0.005 0.071 -0.076 -31.588 2.443 0.019 H31 #36 C3 #20 3.152 -0.021 0.082 -0.103 4.800 3.403 0.031 H41 #37 N2 #10 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030 H41 #37 C1 #18 2.881 0.165 0.403 -0.238 0.000 3.599 0.028 H41 #37 C2 #19 3.205 0.046 0.193 -0.147 0.000 3.793 0.025 H41 #37 C3 #20 2.950 0.230 0.481 -0.251 0.000 3.793 0.025 H41 #37 C6 #23 2.841 0.237 0.507 -0.271 0.000 3.633 0.027 H41 #37 H12 #35 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H51 #38 S1 #1 3.775 -0.042 0.074 -0.116 0.000 3.929 0.044 H51 #38 O1 #4 3.038 -0.024 0.095 -0.119 0.000 3.280 0.036 H51 #38 O4 #7 2.810 0.044 0.241 -0.198 0.000 3.280 0.036 H51 #38 N1 #9 2.806 0.230 0.510 -0.280 0.000 3.563 0.030 H51 #38 C8 #25 2.781 0.324 0.634 -0.310 0.000 3.633 0.027 H51 #38 H41 #37 2.426 0.087 0.248 -0.161 0.000 2.970 0.022 H21 #39 O5 #8 2.330 -0.016 0.039 -0.055 -11.204 2.469 0.019 H21 #39 C4 #21 3.226 -0.033 0.040 -0.073 12.432 3.276 0.033 H21 #39 C6 #23 2.740 0.093 0.312 -0.219 19.057 3.299 0.033 H21 #39 C9 #26 2.535 0.366 0.727 -0.361 19.107 3.299 0.033 H21 #39 C10 #27 3.520 -0.028 0.013 -0.041 9.638 3.276 0.033 H103 #40 N3 #11 2.555 0.655 1.122 -0.467 0.000 3.489 0.031 H103 #40 C9 #26 3.801 -0.025 0.015 -0.041 0.000 3.633 0.027 H121 #41 O4 #7 2.594 0.262 0.593 -0.332 -10.740 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 2.877 0.194 0.444 -0.250 10.723 3.633 0.027 H121 #41 C9 #26 2.938 0.135 0.353 -0.218 6.702 3.633 0.027 H121 #41 C13 #30 3.474 -0.013 0.074 -0.087 4.898 3.793 0.025 H510 #42 N4 #12 2.556 -0.018 0.013 -0.031 -21.610 2.494 0.018 H520 #43 S2 #2 2.841 -0.029 0.024 -0.054 -2.757 2.793 0.030 H141 #44 O2 #5 3.399 -0.034 0.023 -0.057 0.000 3.280 0.036 H141 #44 O3 #6 2.431 0.759 1.294 -0.535 0.000 3.325 0.035 H141 #44 N9 #17 2.807 0.088 0.307 -0.219 0.000 3.368 0.034 H141 #44 C1 #18 3.519 -0.028 0.037 -0.065 0.000 3.599 0.028 H141 #44 C3 #20 2.702 0.716 1.156 -0.440 0.000 3.793 0.025 H141 #44 C7 #24 2.581 0.826 1.327 -0.500 0.000 3.633 0.027 H141 #44 C15 #32 2.844 0.383 0.700 -0.317 0.000 3.793 0.025 H142 #45 S1 #1 4.318 -0.035 0.013 -0.048 0.000 3.929 0.044 H142 #45 O3 #6 3.240 -0.035 0.049 -0.084 0.000 3.325 0.035 H142 #45 C1 #18 2.826 0.226 0.495 -0.269 0.000 3.599 0.028 H142 #45 C3 #20 3.173 0.059 0.216 -0.157 0.000 3.793 0.025 H142 #45 C7 #24 3.617 -0.027 0.029 -0.056 0.000 3.633 0.027 H142 #45 C15 #32 3.697 -0.024 0.034 -0.058 0.000 3.793 0.025 H142 #45 H11 #34 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H1 #46 S1 #1 3.978 -0.044 0.038 -0.082 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 0.652 1.119 -0.466 0.000 3.489 0.031 H2 #47 C9 #26 3.739 -0.026 0.019 -0.045 0.000 3.633 0.027 H4 #48 S3 #3 3.228 0.160 0.479 -0.319 0.000 3.929 0.044 H4 #48 N7 #15 3.107 0.016 0.161 -0.145 0.000 3.563 0.030 H4 #48 C15 #32 2.866 0.347 0.648 -0.302 0.000 3.793 0.025 H5 #49 S3 #3 3.209 0.180 0.511 -0.331 0.000 3.929 0.044 H5 #49 N7 #15 3.124 0.011 0.151 -0.140 0.000 3.563 0.030 H5 #49 C15 #32 2.853 0.368 0.678 -0.310 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 -0.003 0.100 -0.102 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CEWVIJ10: 3-ISOBUTYL-1-METHYLXANTHINE 9909908391 MOL halgren O E = -124.2104 G = 5.34E-07 MMFF94S 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) -124.21039 Bond Stretching 2.66007 Angle Bending 6.60942 Out-of-Plane Bending 0.00039 Stretch-Bend -0.29077 Bond Torsion Rotatable Bonds -7.48667 Ring Bonds -1.47201 Total Torsion -8.95867 Nonbonded vdW Repulsion 53.24856 vdW Attraction -30.75714 Net vdW 22.49142 Electrostatic -146.72225 RMS gradient = 3.01E-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 C1 #7 7 3 0 1.235 1.222 0.013 0.150 12.950 O2 #2 C4 #10 7 3 0 1.226 1.222 0.004 0.019 12.950 N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.702 5.829 N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.298 5.829 N1 #3 C6 #12 10 1 0 1.449 1.436 0.013 0.059 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 0.206 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 0.014 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 0.017 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 0.316 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 0.139 4.258 C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.139 4.258 C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.005 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 = 2.6601 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 125.621 120.274 5.347 0.428 0.709 C1 N1 #3 C6 3 10 1 0 116.287 119.600 -3.313 0.202 0.821 C4 N1 #3 C6 3 10 1 0 118.091 119.600 -1.509 0.041 0.821 C1 N2 #4 C2 3 10 64 0 119.060 117.574 1.486 0.050 1.048 C1 N2 #4 C7 3 10 1 0 120.260 119.600 0.660 0.008 0.821 C2 N2 #4 C7 64 10 1 0 120.679 121.315 -0.636 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 0 126.312 127.770 -1.458 0.026 0.551 C5 N3 #5 H1 63 39 23 0 127.086 127.770 -0.684 0.006 0.551 C2 N4 #6 C5 64 66 63 0 104.514 103.779 0.735 0.014 1.206 O1 C1 #7 N1 7 3 10 0 120.884 127.152 -6.268 0.815 0.907 O1 C1 #7 N2 7 3 10 0 121.827 127.152 -5.325 0.585 0.907 N1 C1 #7 N2 10 3 10 0 117.289 114.923 2.366 0.195 1.612 N2 C2 #8 N4 10 64 66 0 126.825 121.125 5.700 0.728 1.065 N2 C2 #8 C3 10 64 63 0 121.591 123.695 -2.104 0.092 0.937 N4 C2 #8 C3 66 64 63 0 111.584 111.621 -0.037 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 1 130.588 125.395 5.193 0.513 0.900 C2 C3 #9 C4 64 63 3 1 123.855 130.065 -6.210 0.676 0.766 O2 C4 #10 N1 7 3 10 0 125.180 127.152 -1.972 0.078 0.907 O2 C4 #10 C3 7 3 63 1 122.237 126.456 -4.219 0.416 1.036 N1 C4 #10 C3 10 3 63 1 112.583 114.623 -2.040 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 0 122.364 121.127 1.237 0.021 0.617 N4 C5 #11 H2 66 63 5 0 125.894 125.134 0.760 0.008 0.643 N1 C6 #12 H3 10 1 5 0 108.908 107.646 1.262 0.026 0.740 N1 C6 #12 H4 10 1 5 0 108.969 107.646 1.323 0.028 0.740 N1 C6 #12 H5 10 1 5 0 112.629 107.646 4.983 0.389 0.740 H3 C6 #12 H4 5 1 5 0 108.221 108.836 -0.615 0.004 0.516 H3 C6 #12 H5 5 1 5 0 109.014 108.836 0.178 0.000 0.516 H4 C6 #12 H5 5 1 5 0 109.005 108.836 0.169 0.000 0.516 N2 C7 #13 C8 10 1 1 0 113.337 109.960 3.377 0.256 1.050 N2 C7 #13 H6 10 1 5 0 109.605 107.646 1.959 0.061 0.740 N2 C7 #13 H7 10 1 5 0 107.623 107.646 -0.023 0.000 0.740 C8 C7 #13 H6 1 1 5 0 109.642 110.549 -0.907 0.012 0.636 C8 C7 #13 H7 1 1 5 0 110.195 110.549 -0.354 0.002 0.636 H6 C7 #13 H7 5 1 5 0 106.176 108.836 -2.660 0.082 0.516 C7 C8 #14 C9 1 1 1 0 109.800 109.608 0.192 0.001 0.851 C7 C8 #14 C10 1 1 1 0 112.077 109.608 2.469 0.112 0.851 C7 C8 #14 H8 1 1 5 0 109.339 110.549 -1.210 0.021 0.636 C9 C8 #14 C10 1 1 1 0 109.851 109.608 0.243 0.001 0.851 C9 C8 #14 H8 1 1 5 0 107.787 110.549 -2.762 0.108 0.636 C10 C8 #14 H8 1 1 5 0 107.872 110.549 -2.677 0.102 0.636 C8 C9 #15 H9 1 1 5 0 110.794 110.549 0.245 0.001 0.636 C8 C9 #15 H10 1 1 5 0 111.298 110.549 0.749 0.008 0.636 C8 C9 #15 H11 1 1 5 0 110.833 110.549 0.284 0.001 0.636 H9 C9 #15 H10 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 H9 C9 #15 H11 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 H10 C9 #15 H11 5 1 5 0 108.027 108.836 -0.809 0.007 0.516 C8 C10 #16 H12 1 1 5 0 111.224 110.549 0.675 0.006 0.636 C8 C10 #16 H13 1 1 5 0 110.716 110.549 0.167 0.000 0.636 C8 C10 #16 H14 1 1 5 0 111.304 110.549 0.755 0.008 0.636 H12 C10 #16 H13 5 1 5 0 107.304 108.836 -1.532 0.027 0.516 H12 C10 #16 H14 5 1 5 0 108.209 108.836 -0.627 0.004 0.516 H13 C10 #16 H14 5 1 5 0 107.926 108.836 -0.910 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 6.6094 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 125.621 5.347 0.043 -0.126 -0.219 C4 N1 #3 C1 3 10 3 0 125.621 5.347 0.027 -0.081 -0.219 C1 N1 #3 C6 3 10 1 0 116.287 -3.313 0.043 -0.121 0.340 C6 N1 #3 C1 1 10 3 0 116.287 -3.313 0.013 0.002 -0.021 C4 N1 #3 C6 3 10 1 0 118.091 -1.509 0.027 -0.035 0.340 C6 N1 #3 C4 1 10 3 0 118.091 -1.509 0.013 0.001 -0.021 C1 N2 #4 C2 3 10 64 0 119.060 1.486 0.030 0.034 0.300 C2 N2 #4 C1 64 10 3 0 119.060 1.486 -0.001 -0.001 0.300 C1 N2 #4 C7 3 10 1 0 120.260 0.660 0.030 0.017 0.340 C7 N2 #4 C1 1 10 3 0 120.260 0.660 0.025 -0.001 -0.021 C2 N2 #4 C7 64 10 1 0 120.679 -0.636 -0.001 0.000 0.300 C7 N2 #4 C2 1 10 64 0 120.679 -0.636 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 -0.025 0.469 C3 N3 #5 H1 63 39 23 0 126.312 -1.458 0.000 0.000 0.422 H1 N3 #5 C3 23 39 63 0 126.312 -1.458 0.000 0.000 -0.131 C5 N3 #5 H1 63 39 23 0 127.086 -0.684 0.007 -0.005 0.422 H1 N3 #5 C5 23 39 63 0 127.086 -0.684 0.000 0.000 -0.131 C2 N4 #6 C5 64 66 63 0 104.514 0.735 -0.007 0.002 -0.173 C5 N4 #6 C2 63 66 64 0 104.514 0.735 0.005 0.002 0.213 O1 C1 #7 N1 7 3 10 0 120.884 -6.268 0.013 -0.156 0.771 N1 C1 #7 O1 10 3 7 0 120.884 -6.268 0.043 -0.237 0.353 O1 C1 #7 N2 7 3 10 0 121.827 -5.325 0.013 -0.133 0.771 N2 C1 #7 O1 10 3 7 0 121.827 -5.325 0.030 -0.142 0.353 N1 C1 #7 N2 10 3 10 0 117.289 2.366 0.043 0.266 1.050 N2 C1 #7 N1 10 3 10 0 117.289 2.366 0.030 0.187 1.050 N2 C2 #8 N4 10 64 66 0 126.825 5.700 -0.001 -0.004 0.300 N4 C2 #8 N2 66 64 10 0 126.825 5.700 -0.007 -0.029 0.300 N2 C2 #8 C3 10 64 63 0 121.591 -2.104 -0.001 0.001 0.300 C3 C2 #8 N2 63 64 10 0 121.591 -2.104 -0.018 0.029 0.300 N4 C2 #8 C3 66 64 63 0 111.584 -0.037 -0.007 0.000 0.078 C3 C2 #8 N4 63 64 66 0 111.584 -0.037 -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 1 130.588 5.193 0.000 -0.001 0.300 C4 C3 #9 N3 3 63 39 1 130.588 5.193 -0.006 -0.025 0.300 C2 C3 #9 C4 64 63 3 1 123.855 -6.210 -0.018 0.085 0.300 C4 C3 #9 C2 3 63 64 1 123.855 -6.210 -0.006 0.030 0.300 O2 C4 #10 N1 7 3 10 0 125.180 -1.972 0.004 -0.017 0.771 N1 C4 #10 O2 10 3 7 0 125.180 -1.972 0.027 -0.048 0.353 O2 C4 #10 C3 7 3 63 2 122.237 -4.219 0.004 -0.014 0.300 C3 C4 #10 O2 63 3 7 2 122.237 -4.219 -0.006 0.021 0.300 N1 C4 #10 C3 10 3 63 2 112.583 -2.040 0.027 -0.042 0.300 C3 C4 #10 N1 63 3 10 2 112.583 -2.040 -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 0 122.364 1.237 0.007 0.014 0.654 H2 C5 #11 N3 5 63 39 0 122.364 1.237 0.002 0.000 0.009 N4 C5 #11 H2 66 63 5 0 125.894 0.760 0.005 0.005 0.464 H2 C5 #11 N4 5 63 66 0 125.894 0.760 0.002 0.000 0.110 N1 C6 #12 H3 10 1 5 0 108.908 1.262 0.013 0.011 0.261 H3 C6 #12 N1 5 1 10 0 108.908 1.262 0.002 0.000 0.043 N1 C6 #12 H4 10 1 5 0 108.969 1.323 0.013 0.012 0.261 H4 C6 #12 N1 5 1 10 0 108.969 1.323 0.002 0.000 0.043 N1 C6 #12 H5 10 1 5 0 112.629 4.983 0.013 0.044 0.261 H5 C6 #12 N1 5 1 10 0 112.629 4.983 0.000 0.000 0.043 H3 C6 #12 H4 5 1 5 0 108.221 -0.615 0.002 0.000 0.115 H4 C6 #12 H3 5 1 5 0 108.221 -0.615 0.002 0.000 0.115 H3 C6 #12 H5 5 1 5 0 109.014 0.178 0.002 0.000 0.115 H5 C6 #12 H3 5 1 5 0 109.014 0.178 0.000 0.000 0.115 H4 C6 #12 H5 5 1 5 0 109.005 0.169 0.002 0.000 0.115 H5 C6 #12 H4 5 1 5 0 109.005 0.169 0.000 0.000 0.115 N2 C7 #13 C8 10 1 1 0 113.337 3.377 0.025 0.073 0.338 C8 C7 #13 N2 1 1 10 0 113.337 3.377 0.033 0.053 0.187 N2 C7 #13 H6 10 1 5 0 109.605 1.959 0.025 0.033 0.261 H6 C7 #13 N2 5 1 10 0 109.605 1.959 0.004 0.001 0.043 N2 C7 #13 H7 10 1 5 0 107.623 -0.023 0.025 0.000 0.261 H7 C7 #13 N2 5 1 10 0 107.623 -0.023 0.005 0.000 0.043 C8 C7 #13 H6 1 1 5 0 109.642 -0.907 0.033 -0.017 0.227 H6 C7 #13 C8 5 1 1 0 109.642 -0.907 0.004 -0.001 0.070 C8 C7 #13 H7 1 1 5 0 110.195 -0.354 0.033 -0.007 0.227 H7 C7 #13 C8 5 1 1 0 110.195 -0.354 0.005 0.000 0.070 H6 C7 #13 H7 5 1 5 0 106.176 -2.660 0.004 -0.003 0.115 H7 C7 #13 H6 5 1 5 0 106.176 -2.660 0.005 -0.004 0.115 C7 C8 #14 C9 1 1 1 0 109.800 0.192 0.033 0.003 0.206 C9 C8 #14 C7 1 1 1 0 109.800 0.192 0.022 0.002 0.206 C7 C8 #14 C10 1 1 1 0 112.077 2.469 0.033 0.042 0.206 C10 C8 #14 C7 1 1 1 0 112.077 2.469 0.022 0.028 0.206 C7 C8 #14 H8 1 1 5 0 109.339 -1.210 0.033 -0.023 0.227 H8 C8 #14 C7 5 1 1 0 109.339 -1.210 0.004 -0.001 0.070 C9 C8 #14 C10 1 1 1 0 109.851 0.243 0.022 0.003 0.206 C10 C8 #14 C9 1 1 1 0 109.851 0.243 0.022 0.003 0.206 C9 C8 #14 H8 1 1 5 0 107.787 -2.762 0.022 -0.034 0.227 H8 C8 #14 C9 5 1 1 0 107.787 -2.762 0.004 -0.002 0.070 C10 C8 #14 H8 1 1 5 0 107.872 -2.677 0.022 -0.033 0.227 H8 C8 #14 C10 5 1 1 0 107.872 -2.677 0.004 -0.002 0.070 C8 C9 #15 H9 1 1 5 0 110.794 0.245 0.022 0.003 0.227 H9 C9 #15 C8 5 1 1 0 110.794 0.245 0.002 0.000 0.070 C8 C9 #15 H10 1 1 5 0 111.298 0.749 0.022 0.009 0.227 H10 C9 #15 C8 5 1 1 0 111.298 0.749 0.002 0.000 0.070 C8 C9 #15 H11 1 1 5 0 110.833 0.284 0.022 0.004 0.227 H11 C9 #15 C8 5 1 1 0 110.833 0.284 0.002 0.000 0.070 H9 C9 #15 H10 5 1 5 0 108.066 -0.770 0.002 0.000 0.115 H10 C9 #15 H9 5 1 5 0 108.066 -0.770 0.002 -0.001 0.115 H9 C9 #15 H11 5 1 5 0 107.684 -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 0 108.027 -0.809 0.002 -0.001 0.115 H11 C9 #15 H10 5 1 5 0 108.027 -0.809 0.002 -0.001 0.115 C8 C10 #16 H12 1 1 5 0 111.224 0.675 0.022 0.008 0.227 H12 C10 #16 C8 5 1 1 0 111.224 0.675 0.001 0.000 0.070 C8 C10 #16 H13 1 1 5 0 110.716 0.167 0.022 0.002 0.227 H13 C10 #16 C8 5 1 1 0 110.716 0.167 0.002 0.000 0.070 C8 C10 #16 H14 1 1 5 0 111.304 0.755 0.022 0.009 0.227 H14 C10 #16 C8 5 1 1 0 111.304 0.755 0.002 0.000 0.070 H12 C10 #16 H13 5 1 5 0 107.304 -1.532 0.001 -0.001 0.115 H13 C10 #16 H12 5 1 5 0 107.304 -1.532 0.002 -0.001 0.115 H12 C10 #16 H14 5 1 5 0 108.209 -0.627 0.001 0.000 0.115 H14 C10 #16 H12 5 1 5 0 108.209 -0.627 0.002 0.000 0.115 H13 C10 #16 H14 5 1 5 0 107.926 -0.910 0.002 -0.001 0.115 H14 C10 #16 H13 5 1 5 0 107.926 -0.910 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2908 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.201 0.000 0.015 C1 N1 C6 C4 #10 3 10 1 3 -0.182 0.000 0.015 C4 N1 C6 C1 #7 3 10 1 3 0.185 0.000 0.015 C1 N2 C2 C7 #13 3 10 64 1 -0.191 0.000 0.015 C1 N2 C7 C2 #8 3 10 1 64 0.194 0.000 0.015 C2 N2 C7 C1 #7 64 10 1 3 -0.194 0.000 0.015 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 -0.207 0.000 0.113 O1 C1 N2 N1 #3 7 3 10 10 0.209 0.000 0.113 N1 C1 N2 O1 #1 10 3 10 7 -0.199 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 0.000 0.000 0.050 N3 C3 C4 C2 #8 39 63 3 64 0.000 0.000 0.050 C2 C3 C4 N3 #5 64 63 3 39 0.000 0.000 0.050 O2 C4 N1 C3 #9 7 3 10 63 0.000 0.000 0.116 O2 C4 C3 N1 #3 7 3 63 10 0.000 0.000 0.116 N1 C4 C3 O2 #2 10 3 63 7 0.000 0.000 0.116 N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068 N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068 N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004 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 ------------------------------------------------------------------------------------------------------ O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.616 0.000 0.733 -0.543 -0.163 O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.160 -0.491 -0.491 6.218 0.000 O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.782 0.000 0.000 6.000 0.000 O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.004 -0.491 -0.491 6.218 0.000 O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.792 0.000 0.733 -0.543 -0.163 O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.019 -0.491 -0.491 6.218 0.000 O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.097 0.000 0.000 2.500 0.000 O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.889 0.000 0.000 2.500 0.000 N1 C1 #7 N2 #4 C2 10 3 10 64 0 -0.017 0.000 0.000 6.000 0.000 N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.761 0.000 0.000 6.000 0.000 N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.905 0.000 0.000 2.500 0.000 N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.109 0.000 0.000 2.500 0.000 N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.151 0.000 0.000 6.000 0.000 N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.927 0.000 0.000 6.000 0.000 N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.959 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.948 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.041 0.000 0.000 7.000 0.000 N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.509 0.011 0.000 0.000 0.300 N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.114 0.005 0.000 0.000 0.300 N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.446 0.009 0.000 0.000 0.418 N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.100 0.000 0.000 7.000 0.000 N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.048 0.000 0.000 7.000 0.000 N4 C2 #8 N2 #4 C1 66 64 10 3 0 -179.836 0.000 0.000 6.000 0.000 N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.386 0.000 0.000 6.000 0.000 N4 C2 #8 C3 #9 C4 66 64 63 3 0 179.911 0.000 0.000 7.000 0.000 N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.011 0.000 0.000 4.000 0.000 N4 C5 #11 N3 #5 H1 66 63 39 23 0 -179.974 0.000 0.000 4.000 0.000 C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.207 0.000 0.000 6.000 0.000 C1 N1 #3 C6 #12 H3 3 10 1 5 0 59.430 -0.636 -2.334 1.517 -0.065 C1 N1 #3 C6 #12 H4 3 10 1 5 0 -58.425 -0.677 -2.334 1.517 -0.065 C1 N1 #3 C6 #12 H5 3 10 1 5 0 -179.513 0.000 -2.334 1.517 -0.065 C1 N2 #4 C2 #8 C3 3 10 64 63 0 0.107 0.000 0.000 6.000 0.000 C1 N2 #4 C7 #13 C8 3 10 1 1 0 -102.080 0.854 -0.884 0.578 0.818 C1 N2 #4 C7 #13 H6 3 10 1 5 0 20.758 -2.115 -2.334 1.517 -0.065 C1 N2 #4 C7 #13 H7 3 10 1 5 0 135.810 0.352 -2.334 1.517 -0.065 C2 N2 #4 C7 #13 C8 64 10 1 1 0 77.694 0.060 0.000 0.000 0.300 C2 N2 #4 C7 #13 H6 64 10 1 5 0 -159.467 0.079 0.000 0.000 0.300 C2 N2 #4 C7 #13 H7 64 10 1 5 0 -44.415 0.047 0.000 0.000 0.300 C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.958 0.000 0.000 7.000 0.000 C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.066 0.000 0.000 4.000 0.000 C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.971 0.000 0.000 4.000 0.000 C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.983 0.000 0.000 4.000 0.000 C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.670 0.000 0.000 6.000 0.000 C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.093 0.000 0.000 7.000 0.000 C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.979 0.000 0.000 6.000 0.000 C4 N1 #3 C6 #12 H3 3 10 1 5 0 -120.364 0.487 -2.334 1.517 -0.065 C4 N1 #3 C6 #12 H4 3 10 1 5 0 121.781 0.479 -2.334 1.517 -0.065 C4 N1 #3 C6 #12 H5 3 10 1 5 0 0.693 -2.399 -2.334 1.517 -0.065 C4 C3 #9 N3 #5 C5 3 63 39 63 0 -179.946 0.000 0.000 4.000 0.000 C4 C3 #9 N3 #5 H1 3 63 39 23 0 0.018 0.000 0.000 4.000 0.000 C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.777 0.025 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.493 -0.014 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.260 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.191 -0.036 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.600 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.556 0.043 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.673 -0.055 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.844 0.139 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.461 0.001 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.252 0.080 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.793 -0.056 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.705 0.041 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.221 0.001 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.534 0.000 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.196 -0.024 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.051 0.036 0.639 -0.630 0.264 H1 N3 #5 C5 #11 H2 23 39 63 5 0 0.019 0.000 0.000 4.000 0.000 H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.264 -0.001 0.284 -1.386 0.314 H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.220 -0.953 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.244 -0.832 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.486 0.000 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.239 -0.809 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.224 -0.759 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H13 5 1 1 5 0 -61.985 -0.871 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.970 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -8.9587 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -131.717 22.491 53.249 -30.757 -146.722 -7.487 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O2 #2 4.095 -0.054 0.020 -0.074 19.323 3.717 0.070 N3 #5 O2 #2 2.958 0.570 1.234 -0.663 -1.567 3.776 0.068 N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072 N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072 N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.159 3.767 0.070 C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066 C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070 C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.994 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 -11.406 3.916 0.061 C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068 C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061 C3 #9 C1 #7 2.767 3.414 5.089 -1.675 -14.432 4.095 0.067 C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066 C4 #10 N2 #4 2.868 1.568 2.650 -1.082 -25.816 3.938 0.070 C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.550 3.823 0.067 C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061 C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068 C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068 C5 #11 C1 #7 4.475 -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 1.712 2.824 -1.112 -15.502 3.747 0.067 C6 #12 O2 #2 2.799 1.090 1.969 -0.879 -14.952 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 0.235 -0.257 -4.736 4.075 0.067 C7 #13 O1 #1 2.795 1.113 2.001 -0.888 -14.976 3.747 0.067 C7 #13 N1 #3 3.752 -0.065 0.119 -0.184 -8.258 3.914 0.070 C7 #13 N4 #6 2.942 0.661 1.363 -0.702 -14.121 3.795 0.067 C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.688 4.075 0.067 C7 #13 C4 #10 4.330 -0.054 0.021 -0.076 16.269 3.961 0.068 C7 #13 C5 #11 4.210 -0.064 0.044 -0.107 0.854 4.075 0.067 C8 #14 O1 #1 3.673 -0.066 0.086 -0.152 0.000 3.747 0.067 C8 #14 N4 #6 3.403 -0.013 0.262 -0.274 0.000 3.795 0.067 C8 #14 C1 #7 3.448 0.041 0.375 -0.334 0.000 3.961 0.068 C8 #14 C2 #8 3.222 0.482 1.092 -0.611 0.000 4.075 0.067 C8 #14 C3 #9 4.448 -0.054 0.021 -0.075 0.000 4.075 0.067 C8 #14 C5 #11 4.631 -0.045 0.013 -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 4.526 -0.050 0.017 -0.067 0.000 4.075 0.067 C10 #16 O1 #1 3.396 -0.026 0.227 -0.252 0.000 3.747 0.067 C10 #16 N2 #4 3.078 0.552 1.216 -0.664 0.000 3.914 0.070 C10 #16 C1 #7 3.459 0.034 0.362 -0.328 0.000 3.961 0.068 C10 #16 C2 #8 3.962 -0.065 0.095 -0.160 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 2.654 0.176 0.462 -0.286 0.000 3.280 0.036 H3 #19 O2 #2 3.546 -0.030 0.013 -0.043 0.000 3.280 0.036 H3 #19 C1 #7 2.691 0.501 0.884 -0.383 0.000 3.633 0.027 H3 #19 C4 #10 3.153 0.020 0.158 -0.138 0.000 3.633 0.027 H4 #20 O1 #1 2.643 0.189 0.483 -0.294 0.000 3.280 0.036 H4 #20 O2 #2 3.561 -0.030 0.012 -0.042 0.000 3.280 0.036 H4 #20 C1 #7 2.685 0.516 0.905 -0.388 0.000 3.633 0.027 H4 #20 C4 #10 3.162 0.017 0.152 -0.135 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 3.376 -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 0.995 1.552 -0.557 0.000 3.633 0.027 H6 #22 O1 #1 2.396 0.787 1.339 -0.552 0.000 3.280 0.036 H6 #22 C1 #7 2.572 0.857 1.368 -0.511 0.000 3.633 0.027 H6 #22 C2 #8 3.341 0.006 0.118 -0.112 0.000 3.793 0.025 H6 #22 C9 #15 2.786 0.281 0.577 -0.295 0.000 3.599 0.028 H6 #22 C10 #16 2.772 0.302 0.607 -0.305 0.000 3.599 0.028 H7 #23 N4 #6 2.700 0.192 0.473 -0.282 0.000 3.368 0.034 H7 #23 C1 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027 H7 #23 C2 #8 2.637 0.936 1.450 -0.514 0.000 3.793 0.025 H7 #23 C3 #9 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025 H7 #23 C5 #11 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025 H7 #23 C9 #15 2.692 0.453 0.821 -0.368 0.000 3.599 0.028 H7 #23 C10 #16 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #24 N2 #4 2.725 0.356 0.694 -0.338 0.000 3.563 0.030 H8 #24 N4 #6 2.821 0.078 0.291 -0.213 0.000 3.368 0.034 H8 #24 C1 #7 3.837 -0.025 0.014 -0.038 0.000 3.633 0.027 H8 #24 C2 #8 2.950 0.230 0.481 -0.251 0.000 3.793 0.025 H8 #24 C5 #11 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025 H8 #24 H6 #22 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #24 H7 #23 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H9 #25 C7 #13 2.751 0.338 0.658 -0.320 0.000 3.599 0.028 H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #25 H6 #22 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H9 #25 H7 #23 2.472 0.059 0.201 -0.142 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 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H10 #26 H7 #23 3.031 -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 2.740 0.357 0.686 -0.329 0.000 3.599 0.028 H11 #27 H8 #24 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H12 #28 O1 #1 3.057 -0.027 0.088 -0.115 0.000 3.280 0.036 H12 #28 N1 #3 3.806 -0.026 0.013 -0.039 0.000 3.563 0.030 H12 #28 N2 #4 2.807 0.228 0.507 -0.279 0.000 3.563 0.030 H12 #28 C1 #7 2.946 0.128 0.342 -0.214 0.000 3.633 0.027 H12 #28 C2 #8 3.571 -0.020 0.053 -0.073 0.000 3.793 0.025 H12 #28 C7 #13 2.836 0.214 0.478 -0.263 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 2.469 0.060 0.203 -0.143 0.000 2.970 0.022 H13 #29 C7 #13 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H13 #29 C9 #15 2.716 0.402 0.750 -0.347 0.000 3.599 0.028 H13 #29 H8 #24 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H13 #29 H10 #26 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #29 H11 #27 2.493 0.047 0.182 -0.135 0.000 2.970 0.022 H14 #30 O1 #1 3.079 -0.029 0.080 -0.109 0.000 3.280 0.036 H14 #30 N2 #4 3.438 -0.028 0.047 -0.075 0.000 3.563 0.030 H14 #30 C1 #7 3.528 -0.027 0.040 -0.066 0.000 3.633 0.027 H14 #30 C7 #13 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H14 #30 C9 #15 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H14 #30 H6 #22 2.569 0.018 0.129 -0.111 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 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H14 #30 H11 #27 3.148 -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: CILDOQ : ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 9909908391 MOL halgren O E = -33.1208 G = 9.80E-07 MMFF94S 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) -33.12081 Bond Stretching 1.39845 Angle Bending 9.57669 Out-of-Plane Bending 0.04008 Stretch-Bend 0.47209 Bond Torsion Rotatable Bonds 4.82095 Ring Bonds 0.00000 Total Torsion 4.82095 Nonbonded vdW Repulsion 30.95820 vdW Attraction -18.20102 Net vdW 12.75718 Electrostatic -62.18625 RMS gradient = 3.37E-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 ---------------------------------------------------------------------------------------- S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.017 4.735 O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.056 5.801 O1 #2 H4 #18 6 24 0 0.984 0.981 0.003 0.005 7.403 O2 #3 C3 #11 7 3 0 1.213 1.222 -0.009 0.069 12.950 O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.039 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 1.366 1.347 0.019 0.115 4.480 N1 #6 C1 #9 10 3 0 1.366 1.369 -0.003 0.003 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 1.306 1.290 0.016 0.186 10.077 N3 #8 C1 #9 10 3 0 1.352 1.369 -0.017 0.133 5.829 N3 #8 H2 #16 10 28 0 1.009 1.015 -0.006 0.019 6.663 N3 #8 H3 #17 10 28 0 1.011 1.015 -0.004 0.008 6.663 C2 #10 C3 #11 3 3 1 1.533 1.489 0.044 0.556 4.418 C2 #10 C4 #12 3 1 0 1.508 1.492 0.016 0.072 4.190 C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.071 4.258 C4 #12 H5 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #12 H6 #20 1 5 0 1.096 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 = 1.3985 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.802 111.948 -3.146 0.129 0.583 C6 O3 #4 H9 3 6 24 0 104.693 111.948 -7.255 0.707 0.583 N2 N1 #6 C1 9 10 3 0 121.905 116.443 5.462 0.739 1.174 N2 N1 #6 H1 9 10 28 0 121.920 114.501 7.419 0.859 0.751 C1 N1 #6 H1 3 10 28 0 116.171 120.277 -4.106 0.219 0.575 N1 N2 #7 C2 10 9 3 0 118.187 109.548 8.639 2.099 1.365 C1 N3 #8 H2 3 10 28 0 119.124 120.277 -1.153 0.017 0.575 C1 N3 #8 H3 3 10 28 0 120.759 120.277 0.482 0.003 0.575 H2 N3 #8 H3 28 10 28 0 120.089 115.630 4.459 0.184 0.435 S1 C1 #9 N1 16 3 10 0 121.779 123.150 -1.371 0.042 1.005 S1 C1 #9 N3 16 3 10 0 121.776 123.150 -1.374 0.042 1.005 N1 C1 #9 N3 10 3 10 0 116.444 114.923 1.521 0.081 1.612 N2 C2 #10 C3 9 3 3 1 115.837 115.704 0.133 0.000 1.050 N2 C2 #10 C4 9 3 1 0 127.892 119.788 8.104 1.328 0.978 C3 C2 #10 C4 3 3 1 1 116.245 114.612 1.633 0.070 1.214 O1 C3 #11 O2 6 3 7 0 125.985 124.425 1.560 0.061 1.155 O1 C3 #11 C2 6 3 3 1 111.079 103.030 8.049 1.253 0.935 O2 C3 #11 C2 7 3 3 1 122.936 117.024 5.912 0.675 0.919 C2 C4 #12 C5 3 1 1 0 110.020 107.517 2.503 0.105 0.777 C2 C4 #12 H5 3 1 5 0 109.990 108.385 1.605 0.036 0.650 C2 C4 #12 H6 3 1 5 0 109.453 108.385 1.068 0.016 0.650 C5 C4 #12 H5 1 1 5 0 111.598 110.549 1.049 0.015 0.636 C5 C4 #12 H6 1 1 5 0 110.233 110.549 -0.316 0.001 0.636 H5 C4 #12 H6 5 1 5 0 105.444 108.836 -3.392 0.133 0.516 C4 C5 #13 C6 1 1 3 0 111.033 107.517 3.516 0.205 0.777 C4 C5 #13 H7 1 1 5 0 110.646 110.549 0.097 0.000 0.636 C4 C5 #13 H8 1 1 5 0 109.772 110.549 -0.777 0.008 0.636 C6 C5 #13 H7 3 1 5 0 108.135 108.385 -0.250 0.001 0.650 C6 C5 #13 H8 3 1 5 0 108.758 108.385 0.373 0.002 0.650 H7 C5 #13 H8 5 1 5 0 108.426 108.836 -0.410 0.002 0.516 O3 C6 #14 O4 6 3 7 0 121.043 124.425 -3.382 0.296 1.155 O3 C6 #14 C5 6 3 1 0 112.040 109.716 2.324 0.121 1.043 O4 C6 #14 C5 7 3 1 0 126.901 124.410 2.491 0.125 0.938 TOTAL ANGLE STRAIN ENERGY = 9.5767 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 108.802 -3.146 -0.011 0.020 0.215 H4 O1 #2 C3 24 6 3 0 108.802 -3.146 0.003 -0.002 0.064 C6 O3 #4 H9 3 6 24 0 104.693 -7.255 -0.010 0.038 0.215 H9 O3 #4 C6 24 6 3 0 104.693 -7.255 0.000 0.000 0.064 N2 N1 #6 C1 9 10 3 0 121.905 5.462 0.019 0.079 0.300 C1 N1 #6 N2 3 10 9 0 121.905 5.462 -0.003 -0.010 0.300 N2 N1 #6 H1 9 10 28 0 121.920 7.419 0.019 0.108 0.300 H1 N1 #6 N2 28 10 9 0 121.920 7.419 0.001 0.001 0.100 C1 N1 #6 H1 3 10 28 0 116.171 -4.106 -0.003 0.004 0.137 H1 N1 #6 C1 28 10 3 0 116.171 -4.106 0.001 -0.001 0.066 N1 N2 #7 C2 10 9 3 0 118.187 8.639 0.019 0.125 0.300 C2 N2 #7 N1 3 9 10 0 118.187 8.639 0.016 0.106 0.300 C1 N3 #8 H2 3 10 28 0 119.124 -1.153 -0.017 0.007 0.137 H2 N3 #8 C1 28 10 3 0 119.124 -1.153 -0.006 0.001 0.066 C1 N3 #8 H3 3 10 28 0 120.759 0.482 -0.017 -0.003 0.137 H3 N3 #8 C1 28 10 3 0 120.759 0.482 -0.004 0.000 0.066 H2 N3 #8 H3 28 10 28 0 120.089 4.459 -0.006 -0.006 0.081 H3 N3 #8 H2 28 10 28 0 120.089 4.459 -0.004 -0.004 0.081 S1 C1 #9 N1 16 3 10 0 121.779 -1.371 -0.007 0.012 0.500 N1 C1 #9 S1 10 3 16 0 121.779 -1.371 -0.003 0.003 0.300 S1 C1 #9 N3 16 3 10 0 121.776 -1.374 -0.007 0.012 0.500 N3 C1 #9 S1 10 3 16 0 121.776 -1.374 -0.017 0.018 0.300 N1 C1 #9 N3 10 3 10 0 116.444 1.521 -0.003 -0.010 1.050 N3 C1 #9 N1 10 3 10 0 116.444 1.521 -0.017 -0.070 1.050 N2 C2 #10 C3 9 3 3 1 115.837 0.133 0.016 0.002 0.300 C3 C2 #10 N2 3 3 9 1 115.837 0.133 0.044 0.004 0.300 N2 C2 #10 C4 9 3 1 0 127.892 8.104 0.016 0.099 0.300 C4 C2 #10 N2 1 3 9 0 127.892 8.104 0.016 0.096 0.300 C3 C2 #10 C4 3 3 1 2 116.245 1.633 0.044 0.026 0.145 C4 C2 #10 C3 1 3 3 2 116.245 1.633 0.016 0.019 0.303 O1 C3 #11 O2 6 3 7 0 125.985 1.560 -0.011 -0.022 0.494 O2 C3 #11 O1 7 3 6 0 125.985 1.560 -0.009 -0.019 0.578 O1 C3 #11 C2 6 3 3 1 111.079 8.049 -0.011 -0.155 0.668 C2 C3 #11 O1 3 3 6 1 111.079 8.049 0.044 0.058 0.066 O2 C3 #11 C2 7 3 3 1 122.936 5.912 -0.009 -0.110 0.866 C2 C3 #11 O2 3 3 7 1 122.936 5.912 0.044 -0.060 -0.093 C2 C4 #12 C5 3 1 1 0 110.020 2.503 0.016 0.009 0.092 C5 C4 #12 C2 1 1 3 0 110.020 2.503 0.015 0.020 0.211 C2 C4 #12 H5 3 1 5 0 109.990 1.605 0.016 0.010 0.157 H5 C4 #12 C2 5 1 3 0 109.990 1.605 0.001 0.001 0.115 C2 C4 #12 H6 3 1 5 0 109.453 1.068 0.016 0.007 0.157 H6 C4 #12 C2 5 1 3 0 109.453 1.068 0.003 0.001 0.115 C5 C4 #12 H5 1 1 5 0 111.598 1.049 0.015 0.009 0.227 H5 C4 #12 C5 5 1 1 0 111.598 1.049 0.001 0.000 0.070 C5 C4 #12 H6 1 1 5 0 110.233 -0.316 0.015 -0.003 0.227 H6 C4 #12 C5 5 1 1 0 110.233 -0.316 0.003 0.000 0.070 H5 C4 #12 H6 5 1 5 0 105.444 -3.392 0.001 -0.001 0.115 H6 C4 #12 H5 5 1 5 0 105.444 -3.392 0.003 -0.003 0.115 C4 C5 #13 C6 1 1 3 0 111.033 3.516 0.015 0.029 0.211 C6 C5 #13 C4 3 1 1 0 111.033 3.516 0.010 0.008 0.092 C4 C5 #13 H7 1 1 5 0 110.646 0.097 0.015 0.001 0.227 H7 C5 #13 C4 5 1 1 0 110.646 0.097 0.003 0.000 0.070 C4 C5 #13 H8 1 1 5 0 109.772 -0.777 0.015 -0.007 0.227 H8 C5 #13 C4 5 1 1 0 109.772 -0.777 0.003 0.000 0.070 C6 C5 #13 H7 3 1 5 0 108.135 -0.250 0.010 -0.001 0.157 H7 C5 #13 C6 5 1 3 0 108.135 -0.250 0.003 0.000 0.115 C6 C5 #13 H8 3 1 5 0 108.758 0.373 0.010 0.001 0.157 H8 C5 #13 C6 5 1 3 0 108.758 0.373 0.003 0.000 0.115 H7 C5 #13 H8 5 1 5 0 108.426 -0.410 0.003 0.000 0.115 H8 C5 #13 H7 5 1 5 0 108.426 -0.410 0.003 0.000 0.115 O3 C6 #14 O4 6 3 7 0 121.043 -3.382 -0.010 0.040 0.494 O4 C6 #14 O3 7 3 6 0 121.043 -3.382 -0.004 0.017 0.578 O3 C6 #14 C5 6 3 1 0 112.040 2.324 -0.010 -0.041 0.732 C5 C6 #14 O3 1 3 6 0 112.040 2.324 0.010 0.019 0.338 O4 C6 #14 C5 7 3 1 0 126.901 2.491 -0.004 -0.019 0.856 C5 C6 #14 O4 1 3 7 0 126.901 2.491 0.010 0.009 0.154 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4721 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.648 0.000 0.015 N2 N1 H1 C1 #9 9 10 28 3 0.648 0.000 0.015 C1 N1 H1 N2 #7 3 10 28 9 -0.613 0.000 0.015 C1 N3 H2 H3 #17 3 10 28 28 1.615 0.001 0.015 C1 N3 H3 H2 #16 3 10 28 28 -1.642 0.001 0.015 H2 N3 H3 C1 #9 28 10 28 3 1.631 0.001 0.015 S1 C1 N1 N3 #8 16 3 10 10 0.223 0.000 0.130 S1 C1 N3 N1 #6 16 3 10 10 -0.223 0.000 0.130 N1 C1 N3 S1 #1 10 3 10 16 0.212 0.000 0.130 N2 C2 C3 C4 #12 9 3 3 1 -1.522 0.007 0.130 N2 C2 C4 C3 #11 9 3 1 3 1.736 0.009 0.130 C3 C2 C4 N2 #7 3 3 1 9 -1.527 0.007 0.130 O1 C3 O2 C2 #10 6 3 7 3 0.000 0.000 0.127 O1 C3 C2 O2 #3 6 3 3 7 0.000 0.000 0.127 O2 C3 C2 O1 #2 7 3 3 6 0.000 0.000 0.127 O3 C6 O4 C5 #13 6 3 7 1 -1.264 0.005 0.141 O3 C6 C5 O4 #5 6 3 1 7 1.168 0.004 0.141 O4 C6 C5 O3 #4 7 3 1 6 -1.354 0.006 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0401 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 178.745 0.003 0.000 6.000 0.000 S1 C1 #9 N1 #6 H1 16 3 10 28 0 -0.533 0.001 0.000 6.000 0.000 S1 C1 #9 N3 #8 H2 16 3 10 28 0 178.036 0.007 0.000 6.000 0.000 S1 C1 #9 N3 #8 H3 16 3 10 28 0 -0.085 0.000 0.000 6.000 0.000 O1 C3 #11 C2 #10 N2 6 3 3 9 1 -11.842 0.025 0.000 0.600 0.000 O1 C3 #11 C2 #10 C4 6 3 3 1 1 169.855 0.005 -0.081 -0.125 0.132 O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.026 0.008 1.662 6.152 -0.058 O2 C3 #11 C2 #10 N2 7 3 3 9 1 168.156 0.025 0.000 0.600 0.000 O2 C3 #11 C2 #10 C4 7 3 3 1 1 -10.147 1.086 1.053 1.327 0.000 O3 C6 #14 C5 #13 C4 6 3 1 1 0 170.815 0.002 -0.117 -0.333 0.202 O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.621 -0.521 0.000 -0.624 0.330 O3 C6 #14 C5 #13 H8 6 3 1 5 0 49.927 -0.343 0.000 -0.624 0.330 O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.125 1.606 1.662 6.152 -0.058 O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.646 1.123 0.825 0.139 0.325 O4 C6 #14 C5 #13 H7 7 3 1 5 0 110.918 -0.725 0.659 -1.407 0.308 O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.534 -0.397 0.659 -1.407 0.308 N1 N2 #7 C2 #10 C3 10 9 3 3 0 -179.462 0.001 0.000 16.000 0.000 N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.391 0.009 0.000 16.000 0.000 N1 C1 #9 N3 #8 H2 10 3 10 28 0 -1.716 1.255 0.000 3.706 1.254 N1 C1 #9 N3 #8 H3 10 3 10 28 0 -179.836 0.000 0.000 3.706 1.254 N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.503 0.004 0.000 6.000 0.000 N2 C2 #10 C4 #12 C5 9 3 1 1 0 -87.047 0.526 0.000 0.400 0.300 N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.280 0.242 0.000 0.400 0.300 N2 C2 #10 C4 #12 H6 9 3 1 5 0 151.685 0.227 0.000 0.400 0.300 N3 C1 #9 N1 #6 H1 10 3 10 28 0 179.218 0.001 0.000 3.706 1.254 C1 N1 #6 N2 #7 C2 3 10 9 3 0 176.632 0.021 0.000 6.000 0.000 C2 N2 #7 N1 #6 H1 3 9 10 28 0 -4.131 0.031 0.000 6.000 0.000 C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.971 1.761 1.663 4.073 0.094 C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.393 -0.023 0.443 0.000 -1.140 C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.310 -0.164 -0.256 0.058 0.000 C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.320 -0.134 -0.256 0.058 0.000 C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.018 0.684 0.000 0.500 0.350 C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.655 0.273 0.000 0.000 0.446 C3 C2 #10 C4 #12 H6 3 3 1 5 2 -30.251 0.220 0.000 0.000 0.446 C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.762 0.000 -1.166 5.078 -0.545 C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.011 -0.171 -0.256 0.058 0.000 C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.806 -0.135 -0.256 0.058 0.000 H5 C4 #12 C5 #13 H7 5 1 1 5 0 -68.072 -0.984 0.284 -1.386 0.314 H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.299 -0.011 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.110 -0.004 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.481 -0.714 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.8210 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -44.608 12.757 30.958 -18.201 -62.186 4.821 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 O1 #2 3.959 -0.064 0.034 -0.098 19.812 3.742 0.071 N2 #7 S1 #1 3.921 -0.042 0.392 -0.434 12.203 4.330 0.114 N2 #7 O1 #2 2.598 2.351 3.732 -1.380 31.296 3.682 0.073 N2 #7 O2 #3 3.520 -0.068 0.116 -0.183 20.360 3.655 0.072 N3 #8 N2 #7 2.691 2.519 3.950 -1.431 37.216 3.841 0.072 C2 #10 S1 #1 4.936 -0.085 0.026 -0.111 -9.845 4.387 0.120 C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.911 3.776 0.066 C2 #10 N3 #8 3.995 -0.069 0.058 -0.127 -25.550 3.938 0.070 C2 #10 C1 #9 3.558 -0.006 0.277 -0.283 13.427 3.984 0.068 C3 #11 N1 #6 3.679 -0.053 0.164 -0.217 -17.695 3.938 0.070 C4 #12 S1 #1 5.260 -0.060 0.010 -0.070 -1.450 4.372 0.118 C4 #12 O1 #2 3.733 -0.068 0.077 -0.145 -2.611 3.771 0.068 C4 #12 O2 #3 2.886 0.718 1.440 -0.723 -2.949 3.747 0.067 C4 #12 O3 #4 3.687 -0.067 0.090 -0.157 -2.642 3.771 0.068 C4 #12 O4 #5 2.824 0.969 1.799 -0.830 -3.013 3.747 0.067 C4 #12 N1 #6 2.878 1.402 2.424 -1.022 -1.910 3.914 0.070 C4 #12 C1 #9 4.241 -0.059 0.028 -0.087 2.360 3.961 0.068 C5 #13 O2 #3 3.450 -0.041 0.187 -0.228 -3.299 3.747 0.067 C5 #13 N1 #6 3.490 -0.004 0.291 -0.295 -2.106 3.914 0.070 C5 #13 N2 #7 3.313 0.083 0.462 -0.379 -2.313 3.867 0.069 C5 #13 C3 #11 3.367 0.106 0.496 -0.390 3.201 3.961 0.068 C6 #14 N1 #6 4.550 -0.043 0.011 -0.054 -17.507 3.938 0.070 C6 #14 C2 #10 3.817 -0.063 0.116 -0.179 16.509 3.984 0.068 H1 #15 S1 #1 2.733 -0.022 0.062 -0.084 -12.581 2.912 0.028 H1 #15 C2 #10 2.538 0.360 0.718 -0.358 13.852 3.299 0.033 H1 #15 C4 #12 2.538 0.328 0.674 -0.346 2.896 3.276 0.033 H1 #15 C5 #13 3.084 -0.027 0.071 -0.098 2.391 3.276 0.033 H2 #16 N1 #6 2.475 -0.015 0.033 -0.048 -13.430 2.602 0.017 H2 #16 N2 #7 2.297 -0.003 0.068 -0.072 -26.799 2.561 0.018 H2 #16 C2 #10 3.556 -0.028 0.012 -0.040 13.256 3.299 0.033 H3 #17 S1 #1 2.794 -0.026 0.047 -0.073 -12.311 2.912 0.028 H4 #18 N2 #7 1.983 0.176 0.361 -0.185 -41.812 2.561 0.018 H4 #18 C2 #10 2.268 1.403 2.139 -0.735 20.900 3.299 0.033 H4 #18 H2 #16 2.704 -0.021 0.014 -0.035 22.310 2.614 0.022 H5 #19 O4 #5 2.645 0.187 0.479 -0.292 0.000 3.280 0.036 H5 #19 N1 #6 2.642 0.537 0.950 -0.412 0.000 3.563 0.030 H5 #19 N2 #7 2.760 0.224 0.509 -0.285 0.000 3.489 0.031 H5 #19 C3 #11 3.440 -0.024 0.055 -0.078 0.000 3.633 0.027 H5 #19 C6 #14 2.706 0.468 0.838 -0.370 0.000 3.633 0.027 H5 #19 H1 #15 2.013 0.537 0.887 -0.351 0.000 2.792 0.021 H6 #20 O2 #3 2.563 0.316 0.675 -0.359 0.000 3.280 0.036 H6 #20 O4 #5 2.911 0.002 0.159 -0.157 0.000 3.280 0.036 H6 #20 N1 #6 3.858 -0.025 0.011 -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 2.647 0.614 1.039 -0.425 0.000 3.633 0.027 H6 #20 C6 #14 2.785 0.317 0.625 -0.307 0.000 3.633 0.027 H7 #21 O3 #4 2.676 0.188 0.477 -0.289 0.000 3.325 0.035 H7 #21 O4 #5 3.063 -0.027 0.086 -0.113 0.000 3.280 0.036 H7 #21 N1 #6 3.026 0.048 0.220 -0.172 0.000 3.563 0.030 H7 #21 N2 #7 3.097 0.001 0.137 -0.135 0.000 3.489 0.031 H7 #21 C2 #10 2.692 0.500 0.881 -0.382 0.000 3.633 0.027 H7 #21 C3 #11 3.762 -0.026 0.018 -0.044 0.000 3.633 0.027 H7 #21 H1 #15 2.682 -0.020 0.035 -0.055 0.000 2.792 0.021 H7 #21 H5 #19 2.580 0.015 0.123 -0.108 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 2.950 -0.009 0.136 -0.144 0.000 3.280 0.036 H8 #22 O3 #4 2.555 0.393 0.781 -0.389 0.000 3.325 0.035 H8 #22 O4 #5 3.171 -0.035 0.056 -0.090 0.000 3.280 0.036 H8 #22 N2 #7 3.728 -0.027 0.013 -0.040 0.000 3.489 0.031 H8 #22 C2 #10 2.768 0.347 0.667 -0.320 0.000 3.633 0.027 H8 #22 C3 #11 3.147 0.022 0.161 -0.140 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 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H9 #23 O4 #5 2.225 -0.009 0.061 -0.070 -31.205 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: CIMRUL10: (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 9909908391 MOL halgren O E = 40.6034 G = 6.41E-07 MMFF94S 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) 40.60342 Bond Stretching 3.19772 Angle Bending 4.07441 Out-of-Plane Bending 0.15441 Stretch-Bend -0.26561 Bond Torsion Rotatable Bonds 4.64775 Ring Bonds 4.99517 Total Torsion 9.64291 Nonbonded vdW Repulsion 53.67393 vdW Attraction -29.29813 Net vdW 24.37579 Electrostatic -0.57622 RMS gradient = 3.67E-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 ---------------------------------------------------------------------------------------- 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 1.365 1.355 0.010 0.042 5.801 O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.029 5.047 N1 #5 C1 #6 10 22 0 1.458 1.418 0.040 0.530 4.970 N1 #5 C4 #9 10 3 0 1.380 1.369 0.011 0.047 5.829 N1 #5 H4 #21 10 28 0 1.012 1.015 -0.003 0.003 6.663 C1 #6 C2 #7 22 22 0 1.522 1.499 0.023 0.143 3.969 C1 #6 C3 #8 22 22 0 1.525 1.499 0.026 0.181 3.969 C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.577 4.593 C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.022 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 0.302 4.488 C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.271 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.283 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 0.009 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 0.206 5.573 C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306 C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.1977 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 113.386 108.055 5.331 0.554 0.923 C1 N1 #5 C4 22 10 3 0 121.927 120.929 0.998 0.021 0.975 C1 N1 #5 H4 22 10 28 0 116.911 119.583 -2.672 0.096 0.605 C4 N1 #5 H4 3 10 28 0 119.834 120.277 -0.443 0.002 0.575 N1 C1 #6 C2 10 22 22 0 117.091 121.411 -4.320 0.386 0.916 N1 C1 #6 C3 10 22 22 0 119.118 121.411 -2.293 0.107 0.916 N1 C1 #6 C11 10 22 3 0 114.886 117.750 -2.864 0.181 0.987 C2 C1 #6 C3 22 22 22 3 58.567 60.000 -1.433 0.008 0.171 C2 C1 #6 C11 22 22 3 0 117.753 119.252 -1.499 0.043 0.861 C3 C1 #6 C11 22 22 3 0 117.956 119.252 -1.296 0.032 0.861 CL1 C2 #7 C1 12 22 22 0 122.056 117.971 4.085 0.329 0.925 CL1 C2 #7 C3 12 22 22 0 119.750 117.971 1.779 0.063 0.925 CL1 C2 #7 H3 12 22 5 0 110.066 109.865 0.201 0.001 0.620 C1 C2 #7 C3 22 22 22 3 60.814 60.000 0.814 0.002 0.171 C1 C2 #7 H3 22 22 5 0 118.756 117.875 0.881 0.010 0.583 C3 C2 #7 H3 22 22 5 0 117.806 117.875 -0.069 0.000 0.583 C1 C3 #8 C2 22 22 22 3 60.619 60.000 0.619 0.001 0.171 C1 C3 #8 H1 22 22 5 0 117.921 117.875 0.046 0.000 0.583 C1 C3 #8 H2 22 22 5 0 117.872 117.875 -0.003 0.000 0.583 C2 C3 #8 H1 22 22 5 0 118.439 117.875 0.564 0.004 0.583 C2 C3 #8 H2 22 22 5 0 119.098 117.875 1.223 0.019 0.583 H1 C3 #8 H2 5 22 5 0 113.283 114.938 -1.655 0.015 0.242 O1 C4 #9 N1 7 3 10 0 123.538 127.152 -3.614 0.266 0.907 O1 C4 #9 C5 7 3 37 1 120.193 119.968 0.225 0.001 0.734 N1 C4 #9 C5 10 3 37 1 116.249 112.495 3.754 0.331 1.101 C4 C5 #10 C6 3 37 37 1 118.205 114.475 3.730 0.237 0.798 C4 C5 #10 C10 3 37 37 1 122.163 114.475 7.688 0.979 0.798 C6 C5 #10 C10 37 37 37 0 119.621 119.977 -0.356 0.002 0.669 C5 C6 #11 C7 37 37 37 0 120.217 119.977 0.240 0.001 0.669 C5 C6 #11 H5 37 37 5 0 120.175 120.571 -0.396 0.002 0.563 C7 C6 #11 H5 37 37 5 0 119.608 120.571 -0.963 0.012 0.563 C6 C7 #12 C8 37 37 37 0 119.964 119.977 -0.013 0.000 0.669 C6 C7 #12 H6 37 37 5 0 119.918 120.571 -0.653 0.005 0.563 C8 C7 #12 H6 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 C7 C8 #13 C9 37 37 37 0 120.107 119.977 0.130 0.000 0.669 C7 C8 #13 H7 37 37 5 0 119.878 120.571 -0.693 0.006 0.563 C9 C8 #13 H7 37 37 5 0 120.011 120.571 -0.560 0.004 0.563 C8 C9 #14 C10 37 37 37 0 120.138 119.977 0.161 0.000 0.669 C8 C9 #14 H8 37 37 5 0 119.770 120.571 -0.801 0.008 0.563 C10 C9 #14 H8 37 37 5 0 120.088 120.571 -0.483 0.003 0.563 C5 C10 #15 C9 37 37 37 0 119.941 119.977 -0.036 0.000 0.669 C5 C10 #15 H9 37 37 5 0 121.435 120.571 0.864 0.009 0.563 C9 C10 #15 H9 37 37 5 0 118.598 120.571 -1.973 0.049 0.563 O2 C11 #16 O3 7 3 6 0 125.730 124.425 1.305 0.043 1.155 O2 C11 #16 C1 7 3 22 0 123.369 121.851 1.518 0.055 1.093 O3 C11 #16 C1 6 3 22 0 110.896 110.826 0.070 0.000 1.276 O3 C12 #17 H10 6 1 5 0 110.548 108.577 1.971 0.066 0.781 O3 C12 #17 H11 6 1 5 0 108.030 108.577 -0.547 0.005 0.781 O3 C12 #17 H12 6 1 5 0 110.557 108.577 1.980 0.066 0.781 H10 C12 #17 H11 5 1 5 0 108.398 108.836 -0.438 0.002 0.516 H10 C12 #17 H12 5 1 5 0 110.816 108.836 1.980 0.044 0.516 H11 C12 #17 H12 5 1 5 0 108.397 108.836 -0.439 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 4.0744 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 113.386 5.331 0.010 0.034 0.252 C12 O3 #4 C11 1 6 3 0 113.386 5.331 0.009 -0.019 -0.153 C1 N1 #5 C4 22 10 3 0 121.927 0.998 0.040 0.030 0.300 C4 N1 #5 C1 3 10 22 0 121.927 0.998 0.011 0.008 0.300 C1 N1 #5 H4 22 10 28 0 116.911 -2.672 0.040 -0.081 0.300 H4 N1 #5 C1 28 10 22 0 116.911 -2.672 -0.003 0.002 0.100 C4 N1 #5 H4 3 10 28 0 119.834 -0.443 0.011 -0.002 0.137 H4 N1 #5 C4 28 10 3 0 119.834 -0.443 -0.003 0.000 0.066 N1 C1 #6 C2 10 22 22 0 117.091 -4.320 0.040 -0.130 0.300 C2 C1 #6 N1 22 22 10 0 117.091 -4.320 0.023 -0.075 0.300 N1 C1 #6 C3 10 22 22 0 119.118 -2.293 0.040 -0.069 0.300 C3 C1 #6 N1 22 22 10 0 119.118 -2.293 0.026 -0.045 0.300 N1 C1 #6 C11 10 22 3 0 114.886 -2.864 0.040 -0.086 0.300 C11 C1 #6 N1 3 22 10 0 114.886 -2.864 0.044 -0.094 0.300 C2 C1 #6 C11 22 22 3 0 117.753 -1.499 0.023 -0.026 0.300 C11 C1 #6 C2 3 22 22 0 117.753 -1.499 0.044 -0.049 0.300 C3 C1 #6 C11 22 22 3 0 117.956 -1.296 0.026 -0.025 0.300 C11 C1 #6 C3 3 22 22 0 117.956 -1.296 0.044 -0.043 0.300 CL1 C2 #7 C1 12 22 22 0 122.056 4.085 -0.008 -0.040 0.500 C1 C2 #7 CL1 22 22 12 0 122.056 4.085 0.023 0.070 0.300 CL1 C2 #7 C3 12 22 22 0 119.750 1.779 -0.008 -0.017 0.500 C3 C2 #7 CL1 22 22 12 0 119.750 1.779 -0.009 -0.012 0.300 CL1 C2 #7 H3 12 22 5 0 110.066 0.201 -0.008 -0.001 0.350 H3 C2 #7 CL1 5 22 12 0 110.066 0.201 0.000 0.000 0.050 C1 C2 #7 H3 22 22 5 0 118.756 0.881 0.023 0.005 0.108 H3 C2 #7 C1 5 22 22 0 118.756 0.881 0.000 0.000 0.181 C3 C2 #7 H3 22 22 5 0 117.806 -0.069 -0.009 0.000 0.108 H3 C2 #7 C3 5 22 22 0 117.806 -0.069 0.000 0.000 0.181 C1 C3 #8 H1 22 22 5 0 117.921 0.046 0.026 0.000 0.108 H1 C3 #8 C1 5 22 22 0 117.921 0.046 0.001 0.000 0.181 C1 C3 #8 H2 22 22 5 0 117.872 -0.003 0.026 0.000 0.108 H2 C3 #8 C1 5 22 22 0 117.872 -0.003 0.003 0.000 0.181 C2 C3 #8 H1 22 22 5 0 118.439 0.564 -0.009 -0.001 0.108 H1 C3 #8 C2 5 22 22 0 118.439 0.564 0.001 0.000 0.181 C2 C3 #8 H2 22 22 5 0 119.098 1.223 -0.009 -0.003 0.108 H2 C3 #8 C2 5 22 22 0 119.098 1.223 0.003 0.001 0.181 H1 C3 #8 H2 5 22 5 0 113.283 -1.655 0.001 -0.001 0.254 H2 C3 #8 H1 5 22 5 0 113.283 -1.655 0.003 -0.003 0.254 O1 C4 #9 N1 7 3 10 0 123.538 -3.614 0.003 -0.022 0.771 N1 C4 #9 O1 10 3 7 0 123.538 -3.614 0.011 -0.034 0.353 O1 C4 #9 C5 7 3 37 2 120.193 0.225 0.003 0.001 0.707 C5 C4 #9 O1 37 3 7 2 120.193 0.225 0.032 0.000 0.007 N1 C4 #9 C5 10 3 37 2 116.249 3.754 0.011 0.030 0.300 C5 C4 #9 N1 37 3 10 2 116.249 3.754 0.032 0.089 0.300 C4 C5 #10 C6 3 37 37 1 118.205 3.730 0.032 0.053 0.179 C6 C5 #10 C4 37 37 3 1 118.205 3.730 0.027 0.054 0.217 C4 C5 #10 C10 3 37 37 1 122.163 7.688 0.032 0.109 0.179 C10 C5 #10 C4 37 37 3 1 122.163 7.688 0.027 0.114 0.217 C6 C5 #10 C10 37 37 37 0 119.621 -0.356 0.027 0.010 -0.411 C10 C5 #10 C6 37 37 37 0 119.621 -0.356 0.027 0.010 -0.411 C5 C6 #11 C7 37 37 37 0 120.217 0.240 0.027 -0.007 -0.411 C7 C6 #11 C5 37 37 37 0 120.217 0.240 0.022 -0.005 -0.411 C5 C6 #11 H5 37 37 5 0 120.175 -0.396 0.027 -0.007 0.250 H5 C6 #11 C5 5 37 37 0 120.175 -0.396 0.005 -0.001 0.279 C7 C6 #11 H5 37 37 5 0 119.608 -0.963 0.022 -0.013 0.250 H5 C6 #11 C7 5 37 37 0 119.608 -0.963 0.005 -0.003 0.279 C6 C7 #12 C8 37 37 37 0 119.964 -0.013 0.022 0.000 -0.411 C8 C7 #12 C6 37 37 37 0 119.964 -0.013 0.020 0.000 -0.411 C6 C7 #12 H6 37 37 5 0 119.918 -0.653 0.022 -0.009 0.250 H6 C7 #12 C6 5 37 37 0 119.918 -0.653 0.003 -0.002 0.279 C8 C7 #12 H6 37 37 5 0 120.118 -0.453 0.020 -0.006 0.250 H6 C7 #12 C8 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 120.107 0.130 0.020 -0.003 -0.411 C9 C8 #13 C7 37 37 37 0 120.107 0.130 0.021 -0.003 -0.411 C7 C8 #13 H7 37 37 5 0 119.878 -0.693 0.020 -0.009 0.250 H7 C8 #13 C7 5 37 37 0 119.878 -0.693 0.004 -0.002 0.279 C9 C8 #13 H7 37 37 5 0 120.011 -0.560 0.021 -0.007 0.250 H7 C8 #13 C9 5 37 37 0 120.011 -0.560 0.004 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.138 0.161 0.021 -0.003 -0.411 C10 C9 #14 C8 37 37 37 0 120.138 0.161 0.023 -0.004 -0.411 C8 C9 #14 H8 37 37 5 0 119.770 -0.801 0.021 -0.011 0.250 H8 C9 #14 C8 5 37 37 0 119.770 -0.801 0.004 -0.002 0.279 C10 C9 #14 H8 37 37 5 0 120.088 -0.483 0.023 -0.007 0.250 H8 C9 #14 C10 5 37 37 0 120.088 -0.483 0.004 -0.001 0.279 C5 C10 #15 C9 37 37 37 0 119.941 -0.036 0.027 0.001 -0.411 C9 C10 #15 C5 37 37 37 0 119.941 -0.036 0.023 0.001 -0.411 C5 C10 #15 H9 37 37 5 0 121.435 0.864 0.027 0.015 0.250 H9 C10 #15 C5 5 37 37 0 121.435 0.864 0.002 0.001 0.279 C9 C10 #15 H9 37 37 5 0 118.598 -1.973 0.023 -0.029 0.250 H9 C10 #15 C9 5 37 37 0 118.598 -1.973 0.002 -0.002 0.279 O2 C11 #16 O3 7 3 6 0 125.730 1.305 0.001 0.002 0.578 O3 C11 #16 O2 6 3 7 0 125.730 1.305 0.010 0.016 0.494 O2 C11 #16 C1 7 3 22 0 123.369 1.518 0.001 0.001 0.300 C1 C11 #16 O2 22 3 7 0 123.369 1.518 0.044 0.050 0.300 O3 C11 #16 C1 6 3 22 0 110.896 0.070 0.010 0.001 0.300 C1 C11 #16 O3 22 3 6 0 110.896 0.070 0.044 0.002 0.300 O3 C12 #17 H10 6 1 5 0 110.548 1.971 0.009 0.020 0.436 H10 C12 #17 O3 5 1 6 0 110.548 1.971 0.002 0.000 0.013 O3 C12 #17 H11 6 1 5 0 108.030 -0.547 0.009 -0.005 0.436 H11 C12 #17 O3 5 1 6 0 108.030 -0.547 0.001 0.000 0.013 O3 C12 #17 H12 6 1 5 0 110.557 1.980 0.009 0.020 0.436 H12 C12 #17 O3 5 1 6 0 110.557 1.980 0.002 0.000 0.013 H10 C12 #17 H11 5 1 5 0 108.398 -0.438 0.002 0.000 0.115 H11 C12 #17 H10 5 1 5 0 108.398 -0.438 0.001 0.000 0.115 H10 C12 #17 H12 5 1 5 0 110.816 1.980 0.002 0.001 0.115 H12 C12 #17 H10 5 1 5 0 110.816 1.980 0.002 0.001 0.115 H11 C12 #17 H12 5 1 5 0 108.397 -0.439 0.001 0.000 0.115 H12 C12 #17 H11 5 1 5 0 108.397 -0.439 0.002 0.000 0.115 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 -------------------------------------------------------------------------------- C1 N1 C4 H4 #21 22 10 3 28 -11.742 0.045 0.015 C1 N1 H4 C4 #9 22 10 28 3 11.169 0.041 0.015 C4 N1 H4 C1 #6 3 10 28 22 -11.485 0.043 0.015 O1 C4 N1 C5 #10 7 3 10 37 1.471 0.006 0.116 O1 C4 C5 N1 #5 7 3 37 10 -1.418 0.005 0.116 N1 C4 C5 O1 #2 10 3 37 7 1.367 0.005 0.116 C4 C5 C6 C10 #15 3 37 37 37 1.007 0.001 0.027 C4 C5 C10 C6 #11 3 37 37 37 -1.048 0.001 0.027 C6 C5 C10 C4 #9 37 37 37 3 1.020 0.001 0.027 C5 C6 C7 H5 #22 37 37 37 5 0.096 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 -0.096 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.095 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 0.250 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 -0.557 0.000 0.015 C7 C8 H7 C9 #14 37 37 5 37 0.556 0.000 0.015 C9 C8 H7 C7 #12 37 37 5 37 -0.557 0.000 0.015 C8 C9 C10 H8 #25 37 37 37 5 -0.585 0.000 0.015 C8 C9 H8 C10 #15 37 37 5 37 0.583 0.000 0.015 C10 C9 H8 C8 #13 37 37 5 37 -0.585 0.000 0.015 C5 C10 C9 H9 #26 37 37 37 5 1.600 0.001 0.015 C5 C10 H9 C9 #14 37 37 5 37 -1.625 0.001 0.015 C9 C10 H9 C5 #10 37 37 5 37 1.579 0.001 0.015 O2 C11 O3 C1 #6 7 3 6 22 -0.739 0.002 0.130 O2 C11 C1 O3 #4 7 3 22 6 0.718 0.001 0.130 O3 C11 C1 O2 #3 6 3 22 7 -0.642 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1544 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 142.143 0.165 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.714 0.216 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.302 0.236 0.000 0.000 0.236 CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.394 0.227 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.776 0.178 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.898 0.232 0.000 0.000 0.236 O1 C4 #9 N1 #5 C1 7 3 10 22 0 -2.268 0.009 0.000 6.000 0.000 O1 C4 #9 N1 #5 H4 7 3 10 28 0 -168.700 0.169 1.168 4.857 -0.341 O1 C4 #9 C5 #10 C6 7 3 37 37 1 27.035 0.466 0.000 2.256 0.000 O1 C4 #9 C5 #10 C10 7 3 37 37 1 -151.775 0.505 0.000 2.256 0.000 O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.038 -0.253 0.682 7.184 -0.935 O2 C11 #16 C1 #6 N1 7 3 22 10 0 129.767 0.611 0.000 0.400 0.400 O2 C11 #16 C1 #6 C2 7 3 22 22 0 -86.002 0.556 0.000 0.400 0.400 O2 C11 #16 C1 #6 C3 7 3 22 22 0 -18.825 0.352 0.000 0.400 0.400 O3 C11 #16 C1 #6 N1 6 3 22 10 0 -51.002 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C2 6 3 22 22 0 93.229 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C3 6 3 22 22 0 160.406 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.143 0.217 0.000 0.000 0.236 N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.507 0.236 0.000 0.000 0.236 N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.694 0.204 0.000 0.000 0.236 N1 C1 #6 C3 #8 H1 10 22 22 5 0 -2.978 0.235 0.000 0.000 0.236 N1 C1 #6 C3 #8 H2 10 22 22 5 0 -144.820 0.150 0.000 0.000 0.236 N1 C4 #9 C5 #10 C6 10 3 37 37 1 -151.383 0.573 0.000 2.500 0.000 N1 C4 #9 C5 #10 C10 10 3 37 37 1 29.806 0.618 0.000 2.500 0.000 C1 N1 #5 C4 #9 C5 22 10 3 37 2 176.092 0.028 0.000 6.000 0.000 C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.830 0.213 0.000 0.000 0.236 C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.496 0.212 0.000 0.000 0.236 C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.171 0.218 0.000 0.000 0.236 C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.247 0.001 0.000 5.500 0.000 C2 C1 #6 N1 #5 C4 22 22 10 3 0 130.121 0.000 0.000 0.000 0.000 C2 C1 #6 N1 #5 H4 22 22 10 28 0 -63.072 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.672 0.216 0.000 0.000 0.236 C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.485 0.219 0.000 0.000 0.236 C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.066 0.210 0.000 0.000 0.236 C3 C1 #6 N1 #5 C4 22 22 10 3 0 62.801 0.000 0.000 0.000 0.000 C3 C1 #6 N1 #5 H4 22 22 10 28 0 -130.391 0.000 0.000 0.000 0.000 C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.636 0.212 0.000 0.000 0.236 C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.411 0.211 0.000 0.000 0.236 C4 N1 #5 C1 #6 C11 3 10 22 3 0 -85.401 0.000 0.000 0.000 0.000 C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.889 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.989 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.886 0.008 0.000 7.000 0.000 C5 C4 #9 N1 #5 H4 37 3 10 28 2 9.660 0.169 0.000 6.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.476 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.812 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.376 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.700 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.216 0.003 0.000 7.000 0.000 C6 C5 #10 C10 #15 H9 37 37 37 5 0 -176.909 0.020 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.373 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.731 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.269 0.003 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.423 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.903 0.003 0.000 7.000 0.000 C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.802 0.010 0.000 7.000 0.000 C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.338 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.842 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000 C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.567 0.422 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H11 3 6 1 5 0 -179.978 0.000 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.518 0.422 0.572 0.000 -0.304 C11 C1 #6 N1 #5 H4 3 22 10 28 0 81.406 0.000 0.000 0.000 0.000 C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.953 0.149 0.000 0.000 0.236 C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.262 0.153 0.000 0.000 0.236 C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.419 0.235 0.000 0.000 0.236 H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.341 0.236 0.000 0.000 0.236 H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.333 0.158 0.000 0.000 0.236 H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.078 0.000 0.000 7.000 0.000 H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000 H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.454 0.000 0.000 7.000 0.000 H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.522 0.005 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.6429 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.447 24.376 53.674 -29.298 -0.576 4.648 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 CL1 #1 3.592 -0.098 0.303 -0.401 11.814 3.845 0.128 O2 #3 O1 #2 3.854 -0.059 0.021 -0.080 27.637 3.493 0.076 O3 #4 CL1 #1 3.665 -0.115 0.259 -0.374 8.737 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 3.512 -0.059 0.143 -0.203 23.077 3.717 0.070 N1 #5 O3 #4 2.839 0.949 1.800 -0.851 21.462 3.742 0.071 C1 #6 O1 #2 2.836 1.002 1.840 -0.837 -7.328 3.776 0.066 C2 #7 O1 #2 4.074 -0.055 0.025 -0.080 -5.843 3.776 0.066 C2 #7 O2 #3 3.319 0.020 0.324 -0.304 -5.364 3.776 0.066 C2 #7 O3 #4 3.309 0.040 0.370 -0.330 -4.059 3.799 0.067 C3 #8 O1 #2 3.160 0.157 0.575 -0.418 11.794 3.776 0.066 C3 #8 O2 #3 2.940 0.606 1.271 -0.666 9.497 3.776 0.066 C3 #8 O3 #4 3.745 -0.067 0.081 -0.147 5.644 3.799 0.067 C4 #9 O2 #3 4.052 -0.056 0.026 -0.083 -25.095 3.776 0.066 C4 #9 O3 #4 3.764 -0.067 0.076 -0.143 -20.361 3.799 0.067 C4 #9 C2 #7 3.681 -0.044 0.183 -0.227 4.621 3.984 0.068 C4 #9 C3 #8 3.210 0.356 0.907 -0.551 -8.309 3.984 0.068 C5 #10 C1 #6 3.808 -0.048 0.167 -0.215 0.829 4.095 0.067 C5 #10 C3 #8 4.608 -0.047 0.014 -0.062 -1.229 4.095 0.067 C6 #11 O1 #2 2.823 1.544 2.553 -1.009 7.411 3.916 0.061 C6 #11 N1 #5 3.655 -0.019 0.248 -0.267 5.838 4.055 0.068 C7 #12 O1 #2 4.203 -0.052 0.024 -0.077 6.675 3.916 0.061 C7 #12 C4 #9 3.771 -0.041 0.189 -0.229 -5.317 4.095 0.067 C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.249 4.095 0.067 C8 #13 C5 #10 2.797 3.930 5.772 -1.843 -1.131 4.193 0.068 C9 #14 N1 #5 4.286 -0.061 0.033 -0.094 6.652 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 2.791 4.011 5.879 -1.868 1.972 4.193 0.068 C10 #15 O1 #2 3.587 -0.033 0.183 -0.216 5.854 3.916 0.061 C10 #15 N1 #5 2.913 1.800 2.952 -1.153 7.301 4.055 0.068 C10 #15 C1 #6 4.360 -0.059 0.030 -0.089 -1.683 4.095 0.067 C10 #15 C7 #12 2.796 3.945 5.793 -1.847 1.969 4.193 0.068 C11 #16 CL1 #1 3.152 1.205 2.564 -1.359 -12.728 4.038 0.136 C11 #16 O1 #2 3.473 -0.039 0.187 -0.227 -38.683 3.776 0.066 C11 #16 C4 #9 3.310 0.192 0.644 -0.452 29.024 3.984 0.068 C11 #16 C5 #10 4.578 -0.049 0.016 -0.064 4.453 4.095 0.067 C12 #17 CL1 #1 4.556 -0.093 0.026 -0.119 -4.588 4.017 0.136 C12 #17 O2 #3 2.665 1.974 3.178 -1.204 -14.642 3.747 0.067 C12 #17 N1 #5 4.198 -0.060 0.028 -0.088 -12.672 3.914 0.070 C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068 C12 #17 C2 #7 4.562 -0.043 0.011 -0.054 2.566 3.961 0.068 H1 #18 CL1 #1 3.693 -0.053 0.056 -0.109 -1.513 3.713 0.053 H1 #18 O1 #2 2.927 -0.003 0.149 -0.152 -6.359 3.280 0.036 H1 #18 N1 #5 2.760 0.295 0.606 -0.311 -5.131 3.563 0.030 H1 #18 C4 #9 3.062 0.055 0.222 -0.167 5.803 3.633 0.027 H1 #18 C11 #16 3.502 -0.026 0.044 -0.070 5.048 3.633 0.027 H2 #19 CL1 #1 2.939 0.374 0.853 -0.479 -1.894 3.713 0.053 H2 #19 O2 #3 2.636 0.199 0.498 -0.299 -7.047 3.280 0.036 H2 #19 N1 #5 3.472 -0.029 0.041 -0.070 -4.095 3.563 0.030 H2 #19 C11 #16 2.765 0.351 0.673 -0.322 6.370 3.633 0.027 H3 #20 N1 #5 2.729 0.348 0.682 -0.335 -5.189 3.563 0.030 H3 #20 C4 #9 3.867 -0.024 0.012 -0.036 4.610 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 2.511 0.039 0.168 -0.129 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 2.890 0.013 0.168 -0.155 3.990 3.299 0.033 H4 #21 C3 #8 3.349 -0.032 0.027 -0.059 -5.423 3.299 0.033 H4 #21 C5 #10 2.589 0.403 0.771 -0.368 3.010 3.403 0.031 H4 #21 C10 #15 2.623 0.335 0.674 -0.339 -6.895 3.403 0.031 H4 #21 C11 #16 2.971 -0.009 0.121 -0.130 21.962 3.299 0.033 H4 #21 H3 #20 2.844 -0.021 0.017 -0.037 4.246 2.792 0.021 H5 #22 O1 #2 2.557 0.327 0.691 -0.364 -10.891 3.280 0.036 H5 #22 C4 #9 2.677 0.536 0.931 -0.396 7.449 3.633 0.027 H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #23 C5 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H7 #24 C5 #10 3.885 -0.024 0.018 -0.042 1.091 3.793 0.025 H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #25 C7 #12 3.400 -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 2.678 0.449 0.826 -0.377 -10.570 3.563 0.030 H9 #26 C4 #9 2.780 0.325 0.636 -0.311 7.178 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 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H9 #26 H4 #21 2.207 0.153 0.347 -0.194 8.165 2.792 0.021 H9 #26 H8 #25 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H10 #27 O2 #3 2.661 0.167 0.449 -0.281 0.000 3.280 0.036 H10 #27 C11 #16 2.633 0.655 1.094 -0.440 0.000 3.633 0.027 H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H12 #29 O2 #3 2.661 0.167 0.449 -0.281 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: CIPVOM : 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 9909908391 MOL halgren O E = -0.7204 G = 7.28E-07 MMFF94S 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) -0.72042 Bond Stretching 2.58231 Angle Bending 19.43501 Out-of-Plane Bending 0.42390 Stretch-Bend -0.29871 Bond Torsion Rotatable Bonds -1.82672 Ring Bonds 0.65608 Total Torsion -1.17065 Nonbonded vdW Repulsion 26.81832 vdW Attraction -18.38188 Net vdW 8.43644 Electrostatic -30.12873 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 ---------------------------------------------------------------------------------------- N11 #1 N21 #2 9 9 0 1.281 1.243 0.038 0.689 7.256 N11 #1 C711 #8 9 63 1 1.354 1.345 0.009 0.039 6.824 N21 #2 N31 #3 9 10 0 1.390 1.347 0.043 0.559 4.480 N31 #3 N41 #4 10 39 0 1.330 1.352 -0.022 0.164 4.382 N31 #3 C311 #9 10 1 0 1.427 1.436 -0.009 0.026 4.664 N41 #4 N51 #5 39 65 0 1.323 1.339 -0.016 0.106 5.513 N41 #4 C711 #8 39 63 0 1.336 1.364 -0.028 0.382 6.301 N51 #5 C61 #6 65 64 0 1.351 1.335 0.016 0.142 8.258 C61 #6 C71 #7 64 64 0 1.443 1.418 0.025 0.181 4.313 C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518 C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118 C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.057 5.288 C311 #9 H311 #16 1 5 0 1.093 1.093 0.000 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 0.003 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 = 2.5823 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 1 108.247 112.325 -4.078 0.495 1.320 N11 N21 #2 N31 9 9 10 0 108.122 109.154 -1.032 0.036 1.518 N21 N31 #3 N41 9 10 39 0 107.595 115.309 -7.714 1.801 1.310 N21 N31 #3 C311 9 10 1 0 121.404 117.005 4.399 0.466 1.132 N41 N31 #3 C311 39 10 1 0 126.647 120.838 5.809 0.752 1.060 N31 N41 #4 N51 10 39 65 0 136.293 124.961 11.332 2.898 1.118 N31 N41 #4 C711 10 39 63 0 106.695 119.788 -13.093 4.548 1.109 N51 N41 #4 C711 65 39 63 0 116.996 112.087 4.909 0.655 1.284 N41 N51 #5 C61 39 65 64 0 101.524 101.550 -0.026 0.000 1.738 N51 C61 #6 C71 65 64 64 0 112.378 113.570 -1.192 0.029 0.916 N51 C61 #6 C611 65 64 1 0 120.035 120.640 -0.605 0.008 0.963 C71 C61 #6 C611 64 64 1 0 127.586 128.061 -0.475 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 1 128.803 128.286 0.517 0.005 0.774 C711 C71 #7 C731 63 64 3 1 128.220 124.890 3.330 0.197 0.828 N11 C711 #8 N41 9 63 39 1 109.218 121.741 -12.523 3.993 1.068 N11 C711 #8 C71 9 63 64 1 144.657 134.237 10.420 1.775 0.804 N41 C711 #8 C71 39 63 64 0 106.125 107.255 -1.130 0.023 0.813 N31 C311 #9 H311 10 1 5 0 109.286 107.646 1.640 0.043 0.740 N31 C311 #9 H321 10 1 5 0 109.358 107.646 1.712 0.047 0.740 N31 C311 #9 H331 10 1 5 0 109.688 107.646 2.042 0.067 0.740 H311 C311 #9 H321 5 1 5 0 109.682 108.836 0.846 0.008 0.516 H311 C311 #9 H331 5 1 5 0 109.814 108.836 0.978 0.011 0.516 H321 C311 #9 H331 5 1 5 0 108.999 108.836 0.163 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 0 111.487 110.457 1.030 0.014 0.622 H611 C611 #10 H621 5 1 5 0 108.632 108.836 -0.204 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 0 107.913 108.836 -0.923 0.010 0.516 C71 C731 #12 O721 64 3 7 1 122.908 124.133 -1.225 0.036 1.071 C71 C731 #12 O741 64 3 6 1 112.875 111.993 0.882 0.021 1.267 O721 C731 #12 O741 7 3 6 0 124.217 124.425 -0.208 0.001 1.155 C731 O741 #13 C751 3 6 1 0 114.573 108.055 6.518 0.821 0.923 O741 C751 #14 C761 6 1 1 0 108.150 108.133 0.017 0.000 0.992 O741 C751 #14 H751 6 1 5 0 109.744 108.577 1.167 0.023 0.781 O741 C751 #14 H752 6 1 5 0 109.734 108.577 1.157 0.023 0.781 C761 C751 #14 H751 1 1 5 0 109.737 110.549 -0.812 0.009 0.636 C761 C751 #14 H752 1 1 5 0 109.726 110.549 -0.823 0.010 0.636 H751 C751 #14 H752 5 1 5 0 109.728 108.836 0.892 0.009 0.516 C751 C761 #15 H761 1 1 5 0 110.605 110.549 0.056 0.000 0.636 C751 C761 #15 H762 1 1 5 0 110.907 110.549 0.358 0.002 0.636 C751 C761 #15 H763 1 1 5 0 110.609 110.549 0.060 0.000 0.636 H761 C761 #15 H762 5 1 5 0 108.851 108.836 0.015 0.000 0.516 H761 C761 #15 H763 5 1 5 0 106.899 108.836 -1.937 0.043 0.516 H762 C761 #15 H763 5 1 5 0 108.859 108.836 0.023 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 19.4350 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 2 108.247 -4.078 0.038 -0.116 0.300 C711 N11 #1 N21 63 9 9 2 108.247 -4.078 0.009 -0.028 0.300 N11 N21 #2 N31 9 9 10 0 108.122 -1.032 0.038 -0.029 0.300 N31 N21 #2 N11 10 9 9 0 108.122 -1.032 0.043 -0.034 0.300 N21 N31 #3 N41 9 10 39 0 107.595 -7.714 0.043 -0.253 0.300 N41 N31 #3 N21 39 10 9 0 107.595 -7.714 -0.022 0.130 0.300 N21 N31 #3 C311 9 10 1 0 121.404 4.399 0.043 0.144 0.300 C311 N31 #3 N21 1 10 9 0 121.404 4.399 -0.009 -0.029 0.300 N41 N31 #3 C311 39 10 1 0 126.647 5.809 -0.022 -0.098 0.300 C311 N31 #3 N41 1 10 39 0 126.647 5.809 -0.009 -0.038 0.300 N31 N41 #4 N51 10 39 65 0 136.293 11.332 -0.022 -0.190 0.300 N51 N41 #4 N31 65 39 10 0 136.293 11.332 -0.016 -0.137 0.300 N31 N41 #4 C711 10 39 63 0 106.695 -13.093 -0.022 0.220 0.300 C711 N41 #4 N31 63 39 10 0 106.695 -13.093 -0.028 0.278 0.300 N51 N41 #4 C711 65 39 63 0 116.996 4.909 -0.016 -0.100 0.506 C711 N41 #4 N51 63 39 65 0 116.996 4.909 -0.028 -0.258 0.741 N41 N51 #5 C61 39 65 64 0 101.524 -0.026 -0.016 0.001 0.528 C61 N51 #5 N41 64 65 39 0 101.524 -0.026 0.016 -0.001 0.644 N51 C61 #6 C71 65 64 64 0 112.378 -1.192 0.016 -0.019 0.403 C71 C61 #6 N51 64 64 65 0 112.378 -1.192 0.025 -0.006 0.079 N51 C61 #6 C611 65 64 1 0 120.035 -0.605 0.016 -0.007 0.300 C611 C61 #6 N51 1 64 65 0 120.035 -0.605 0.017 -0.008 0.300 C71 C61 #6 C611 64 64 1 0 127.586 -0.475 0.025 -0.009 0.300 C611 C61 #6 C71 1 64 64 0 127.586 -0.475 0.017 -0.006 0.300 C61 C71 #7 C711 64 64 63 0 102.977 -5.262 0.025 -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 1 128.803 0.517 0.025 0.010 0.300 C731 C71 #7 C61 3 64 64 1 128.803 0.517 0.012 0.005 0.300 C711 C71 #7 C731 63 64 3 1 128.220 3.330 -0.005 -0.012 0.300 C731 C71 #7 C711 3 64 63 1 128.220 3.330 0.012 0.031 0.300 N11 C711 #8 N41 9 63 39 1 109.218 -12.523 0.009 -0.085 0.300 N41 C711 #8 N11 39 63 9 1 109.218 -12.523 -0.028 0.266 0.300 N11 C711 #8 C71 9 63 64 1 144.657 10.420 0.009 0.071 0.300 C71 C711 #8 N11 64 63 9 1 144.657 10.420 -0.005 -0.037 0.300 N41 C711 #8 C71 39 63 64 0 106.125 -1.130 -0.028 0.034 0.422 C71 C711 #8 N41 64 63 39 0 106.125 -1.130 -0.005 0.005 0.409 N31 C311 #9 H311 10 1 5 0 109.286 1.640 -0.009 -0.009 0.261 H311 C311 #9 N31 5 1 10 0 109.286 1.640 0.000 0.000 0.043 N31 C311 #9 H321 10 1 5 0 109.358 1.712 -0.009 -0.010 0.261 H321 C311 #9 N31 5 1 10 0 109.358 1.712 0.001 0.000 0.043 N31 C311 #9 H331 10 1 5 0 109.688 2.042 -0.009 -0.012 0.261 H331 C311 #9 N31 5 1 10 0 109.688 2.042 0.001 0.000 0.043 H311 C311 #9 H321 5 1 5 0 109.682 0.846 0.000 0.000 0.115 H321 C311 #9 H311 5 1 5 0 109.682 0.846 0.001 0.000 0.115 H311 C311 #9 H331 5 1 5 0 109.814 0.978 0.000 0.000 0.115 H331 C311 #9 H311 5 1 5 0 109.814 0.978 0.001 0.000 0.115 H321 C311 #9 H331 5 1 5 0 108.999 0.163 0.001 0.000 0.115 H331 C311 #9 H321 5 1 5 0 108.999 0.163 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 0 111.487 1.030 0.017 0.013 0.300 H631 C611 #10 C61 5 1 64 0 111.487 1.030 0.002 0.000 0.100 H611 C611 #10 H621 5 1 5 0 108.632 -0.204 0.002 0.000 0.115 H621 C611 #10 H611 5 1 5 0 108.632 -0.204 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 0 107.913 -0.923 0.002 0.000 0.115 H631 C611 #10 H621 5 1 5 0 107.913 -0.923 0.002 -0.001 0.115 C71 C731 #12 O721 64 3 7 2 122.908 -1.225 0.012 -0.011 0.300 O721 C731 #12 C71 7 3 64 2 122.908 -1.225 0.003 -0.003 0.300 C71 C731 #12 O741 64 3 6 2 112.875 0.882 0.012 0.008 0.300 O741 C731 #12 C71 6 3 64 2 112.875 0.882 0.008 0.005 0.300 O721 C731 #12 O741 7 3 6 0 124.217 -0.208 0.003 -0.001 0.578 O741 C731 #12 O721 6 3 7 0 124.217 -0.208 0.008 -0.002 0.494 C731 O741 #13 C751 3 6 1 0 114.573 6.518 0.008 0.033 0.252 C751 O741 #13 C731 1 6 3 0 114.573 6.518 0.014 -0.034 -0.153 O741 C751 #14 C761 6 1 1 0 108.150 0.017 0.014 0.000 0.417 C761 C751 #14 O741 1 1 6 0 108.150 0.017 0.008 0.000 0.173 O741 C751 #14 H751 6 1 5 0 109.744 1.167 0.014 0.018 0.436 H751 C751 #14 O741 5 1 6 0 109.744 1.167 0.003 0.000 0.013 O741 C751 #14 H752 6 1 5 0 109.734 1.157 0.014 0.017 0.436 H752 C751 #14 O741 5 1 6 0 109.734 1.157 0.003 0.000 0.013 C761 C751 #14 H751 1 1 5 0 109.737 -0.812 0.008 -0.004 0.227 H751 C751 #14 C761 5 1 1 0 109.737 -0.812 0.003 0.000 0.070 C761 C751 #14 H752 1 1 5 0 109.726 -0.823 0.008 -0.004 0.227 H752 C751 #14 C761 5 1 1 0 109.726 -0.823 0.003 0.000 0.070 H751 C751 #14 H752 5 1 5 0 109.728 0.892 0.003 0.001 0.115 H752 C751 #14 H751 5 1 5 0 109.728 0.892 0.003 0.001 0.115 C751 C761 #15 H761 1 1 5 0 110.605 0.056 0.008 0.000 0.227 H761 C761 #15 C751 5 1 1 0 110.605 0.056 0.002 0.000 0.070 C751 C761 #15 H762 1 1 5 0 110.907 0.358 0.008 0.002 0.227 H762 C761 #15 C751 5 1 1 0 110.907 0.358 0.001 0.000 0.070 C751 C761 #15 H763 1 1 5 0 110.609 0.060 0.008 0.000 0.227 H763 C761 #15 C751 5 1 1 0 110.609 0.060 0.002 0.000 0.070 H761 C761 #15 H762 5 1 5 0 108.851 0.015 0.002 0.000 0.115 H762 C761 #15 H761 5 1 5 0 108.851 0.015 0.001 0.000 0.115 H761 C761 #15 H763 5 1 5 0 106.899 -1.937 0.002 -0.001 0.115 H763 C761 #15 H761 5 1 5 0 106.899 -1.937 0.002 -0.001 0.115 H762 C761 #15 H763 5 1 5 0 108.859 0.023 0.001 0.000 0.115 H763 C761 #15 H762 5 1 5 0 108.859 0.023 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2987 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 18.637 0.114 0.015 N21 N31 C311 N41 #4 9 10 1 39 -20.911 0.144 0.015 N41 N31 C311 N21 #2 39 10 1 9 22.314 0.164 0.015 N31 N41 N51 C711 #8 10 39 65 63 1.507 0.001 0.020 N31 N41 C711 N51 #5 10 39 63 65 -1.087 0.001 0.020 N51 N41 C711 N31 #3 65 39 63 10 1.168 0.001 0.020 N51 C61 C71 C611 #10 65 64 64 1 0.000 0.000 0.040 N51 C61 C611 C71 #7 65 64 1 64 0.058 0.000 0.040 C71 C61 C611 N51 #5 64 64 1 65 -0.064 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 -0.078 0.000 0.050 N11 C711 C71 N41 #4 9 63 64 39 0.127 0.000 0.050 N41 C711 C71 N11 #1 39 63 64 9 -0.076 0.000 0.050 C71 C731 O721 O741 #13 64 3 7 6 0.000 0.000 0.127 C71 C731 O741 O721 #11 64 3 6 7 0.000 0.000 0.127 O721 C731 O741 C71 #7 7 3 6 64 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4239 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -3.656 0.024 0.000 6.000 0.000 N11 N21 #2 N31 #3 C311 9 9 10 1 0 -161.667 0.594 0.000 6.000 0.000 N11 C711 #8 N41 #4 N31 9 63 39 10 0 -1.218 0.002 0.000 4.000 0.000 N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.998 0.000 0.000 4.000 0.000 N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.903 0.000 0.000 7.000 0.000 N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.104 0.000 0.000 7.000 0.000 N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.094 0.001 0.000 1.800 0.000 N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.772 0.001 0.000 1.800 0.000 N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.677 0.000 0.000 0.000 0.000 N21 N31 #3 N41 #4 C711 9 10 39 63 0 2.896 0.000 0.000 0.000 0.000 N21 N31 #3 C311 #9 H311 9 10 1 5 0 78.241 0.063 0.000 0.000 0.300 N21 N31 #3 C311 #9 H321 9 10 1 5 0 -41.834 0.063 0.000 0.000 0.300 N21 N31 #3 C311 #9 H331 9 10 1 5 0 -161.319 0.066 0.000 0.000 0.300 N31 N21 #2 N11 #1 C711 10 9 9 63 0 2.864 0.030 0.000 12.000 0.000 N31 N41 #4 N51 #5 C61 10 39 65 64 0 -178.398 0.003 0.000 4.000 0.000 N31 N41 #4 C711 #8 C71 10 39 63 64 0 178.863 0.002 0.000 4.000 0.000 N41 N31 #3 C311 #9 H311 39 10 1 5 0 -75.345 0.046 0.000 0.000 0.300 N41 N31 #3 C311 #9 H321 39 10 1 5 0 164.579 0.046 0.000 0.000 0.300 N41 N31 #3 C311 #9 H331 39 10 1 5 0 45.094 0.043 0.000 0.000 0.300 N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.060 0.000 0.000 7.000 0.000 N41 N51 #5 C61 #6 C611 39 65 64 1 0 179.997 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.035 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.972 0.000 0.000 7.000 0.000 N51 N41 #4 N31 #3 C311 65 39 10 1 0 -22.150 0.000 0.000 0.000 0.000 N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.082 0.000 0.000 4.000 0.000 N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.017 0.000 0.000 7.000 0.000 N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.976 0.000 0.000 7.000 0.000 N51 C61 #6 C611 #10 H611 65 64 1 5 0 119.975 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.894 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.045 0.000 0.000 0.000 0.000 C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.089 0.000 0.000 4.000 0.000 C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.072 0.000 0.000 2.500 0.000 C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.971 0.000 0.000 2.500 0.000 C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.099 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.033 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.972 0.000 0.000 0.000 0.000 C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.950 0.000 0.000 5.500 0.000 C711 N41 #4 N31 #3 C311 63 39 10 1 0 159.423 0.000 0.000 0.000 0.000 C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.948 0.000 0.000 7.000 0.000 C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.937 0.000 0.000 2.500 0.000 C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.020 0.000 0.000 2.500 0.000 C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.045 0.000 0.000 7.000 0.000 O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.094 -0.253 0.682 7.184 -0.935 C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.965 0.000 -0.547 0.000 0.320 C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.280 0.428 0.572 0.000 -0.304 C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.369 0.427 0.572 0.000 -0.304 O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.128 0.295 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H762 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.112 0.295 -0.654 1.072 0.279 H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.561 -0.839 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.313 -0.834 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.801 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.799 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.327 -0.834 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.559 -0.839 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.1706 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.519 8.436 26.818 -18.382 -30.129 -1.827 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N51 #5 N11 #1 3.422 -0.003 0.302 -0.305 6.388 3.841 0.072 N51 #5 N21 #2 3.513 -0.037 0.220 -0.258 3.063 3.841 0.072 C61 #6 N11 #1 3.555 0.007 0.301 -0.293 -0.938 4.015 0.066 C61 #6 N21 #2 4.089 -0.065 0.052 -0.118 -0.536 4.015 0.066 C61 #6 N31 #3 3.398 0.156 0.584 -0.428 -2.944 4.055 0.068 C71 #7 N21 #2 3.507 0.033 0.353 -0.320 0.373 4.015 0.066 C71 #7 N31 #3 3.335 0.239 0.723 -0.483 2.392 4.055 0.068 C311 #9 N11 #1 3.492 -0.022 0.247 -0.269 -2.659 3.867 0.069 C311 #9 N51 #5 3.171 0.332 0.880 -0.548 -16.402 3.914 0.070 C311 #9 C61 #6 4.370 -0.057 0.027 -0.084 2.430 4.075 0.067 C311 #9 C71 #7 4.599 -0.046 0.014 -0.060 -1.843 4.075 0.067 C311 #9 C711 #8 3.503 0.071 0.427 -0.356 -0.538 4.075 0.067 C611 #10 N41 #4 3.498 0.012 0.327 -0.314 9.016 3.961 0.070 C611 #10 C711 #8 3.659 -0.014 0.255 -0.268 -0.311 4.075 0.067 O721 #11 C61 #6 3.015 0.662 1.326 -0.663 -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 3.077 0.242 0.721 -0.479 -10.957 3.747 0.067 C731 #12 N11 #1 3.388 0.042 0.382 -0.340 -7.357 3.892 0.069 C731 #12 N41 #4 3.577 -0.014 0.268 -0.282 39.276 3.984 0.070 C731 #12 N51 #5 3.718 -0.059 0.144 -0.203 -37.654 3.938 0.070 C731 #12 C611 #10 3.254 0.244 0.730 -0.486 10.996 3.961 0.068 O741 #13 N11 #1 3.120 0.125 0.552 -0.427 5.676 3.682 0.073 O741 #13 N41 #4 4.116 -0.058 0.025 -0.082 -24.319 3.799 0.070 O741 #13 C61 #6 3.734 -0.055 0.122 -0.177 -3.051 3.936 0.063 O741 #13 C711 #8 2.828 1.656 2.718 -1.062 0.953 3.936 0.063 C751 #14 N11 #1 4.467 -0.043 0.010 -0.054 -2.594 3.867 0.069 C751 #14 C71 #7 3.643 -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 N21 #2 2.879 0.102 0.319 -0.217 0.000 3.489 0.031 H311 #16 N41 #4 2.883 0.193 0.448 -0.254 0.000 3.633 0.028 H311 #16 N51 #5 3.499 -0.029 0.037 -0.067 0.000 3.563 0.030 H311 #16 C711 #8 3.833 -0.024 0.021 -0.046 0.000 3.793 0.025 H321 #17 N21 #2 2.640 0.431 0.810 -0.379 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 2.711 0.471 0.849 -0.377 0.000 3.633 0.028 H331 #18 N51 #5 2.984 0.070 0.258 -0.188 0.000 3.563 0.030 H331 #18 C711 #8 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025 H611 #19 N51 #5 3.176 -0.002 0.124 -0.126 0.000 3.563 0.030 H611 #19 C71 #7 2.956 0.222 0.470 -0.247 0.000 3.793 0.025 H611 #19 O721 #11 2.882 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 3.176 -0.002 0.124 -0.126 0.000 3.563 0.030 H621 #20 C71 #7 2.956 0.223 0.470 -0.247 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 3.827 -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 3.512 -0.017 0.065 -0.081 0.000 3.793 0.025 H751 #22 C71 #7 3.975 -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 1.088 -0.438 0.000 3.633 0.027 H752 #23 C71 #7 3.975 -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 2.635 0.648 1.086 -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: CITNOI10: N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 9909908391 MOL halgren O E = 32.1400 G = 6.20E-07 MMFF94S 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) 32.14000 Bond Stretching 2.37133 Angle Bending 5.90896 Out-of-Plane Bending 0.35539 Stretch-Bend 0.55457 Bond Torsion Rotatable Bonds -0.59066 Ring Bonds 0.05152 Total Torsion -0.53914 Nonbonded vdW Repulsion 50.44986 vdW Attraction -27.07687 Net vdW 23.37299 Electrostatic 0.11590 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 ---------------------------------------------------------------------------------------- S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.027 2.893 S1 #1 C3 #7 15 3 0 1.768 1.748 0.020 0.101 3.536 O1 #2 C3 #7 7 3 0 1.228 1.222 0.006 0.030 12.950 O2 #3 C5 #9 7 3 0 1.226 1.222 0.004 0.013 12.950 N1 #4 C4 #8 10 1 0 1.454 1.436 0.018 0.107 4.664 N1 #4 C5 #9 10 3 0 1.378 1.369 0.009 0.036 5.829 N1 #4 H1 #16 10 28 0 1.011 1.015 -0.004 0.009 6.663 C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.037 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 0.427 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 1.488 1.457 0.031 0.292 4.488 C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.276 5.573 C6 #10 C11 #15 37 37 0 1.401 1.374 0.027 0.270 5.573 C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.206 5.573 C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.168 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 0.158 5.573 C9 #13 H11 #26 37 5 0 1.087 1.084 0.003 0.005 5.306 C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.182 5.573 C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.3713 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 98.877 97.326 1.551 0.069 1.325 C4 N1 #4 C5 1 10 3 0 120.435 119.600 0.835 0.012 0.821 C4 N1 #4 H1 1 10 28 0 118.518 120.066 -1.548 0.029 0.552 C5 N1 #4 H1 3 10 28 0 120.299 120.277 0.022 0.000 0.575 C2 C1 #5 H2 1 1 5 0 111.521 110.549 0.972 0.013 0.636 C2 C1 #5 H3 1 1 5 0 111.854 110.549 1.305 0.024 0.636 C2 C1 #5 H4 1 1 5 0 109.784 110.549 -0.765 0.008 0.636 H2 C1 #5 H3 5 1 5 0 108.530 108.836 -0.306 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 0 107.409 108.836 -1.427 0.023 0.516 S1 C2 #6 C1 15 1 1 0 111.560 107.397 4.163 0.274 0.743 S1 C2 #6 H5 15 1 5 0 110.389 109.609 0.780 0.008 0.576 S1 C2 #6 H6 15 1 5 0 107.591 109.609 -2.018 0.052 0.576 C1 C2 #6 H5 1 1 5 0 110.768 110.549 0.219 0.001 0.636 C1 C2 #6 H6 1 1 5 0 109.202 110.549 -1.347 0.026 0.636 H5 C2 #6 H6 5 1 5 0 107.172 108.836 -1.664 0.032 0.516 S1 C3 #7 O1 15 3 7 0 120.374 123.313 -2.939 0.213 1.101 S1 C3 #7 C4 15 3 1 0 117.022 113.612 3.410 0.255 1.024 O1 C3 #7 C4 7 3 1 0 122.321 124.410 -2.089 0.091 0.938 N1 C4 #8 C3 10 1 3 0 117.004 102.655 14.349 2.575 0.634 N1 C4 #8 H7 10 1 5 0 108.891 107.646 1.245 0.025 0.740 N1 C4 #8 H8 10 1 5 0 106.627 107.646 -1.019 0.017 0.740 C3 C4 #8 H7 3 1 5 0 107.791 108.385 -0.594 0.005 0.650 C3 C4 #8 H8 3 1 5 0 107.553 108.385 -0.832 0.010 0.650 H7 C4 #8 H8 5 1 5 0 108.743 108.836 -0.093 0.000 0.516 O2 C5 #9 N1 7 3 10 0 122.677 127.152 -4.475 0.411 0.907 O2 C5 #9 C6 7 3 37 1 120.606 119.968 0.638 0.007 0.734 N1 C5 #9 C6 10 3 37 1 116.668 112.495 4.173 0.408 1.101 C5 C6 #10 C7 3 37 37 1 122.125 114.475 7.650 0.969 0.798 C5 C6 #10 C11 3 37 37 1 118.240 114.475 3.765 0.241 0.798 C7 C6 #10 C11 37 37 37 0 119.625 119.977 -0.352 0.002 0.669 C6 C7 #11 C8 37 37 37 0 119.955 119.977 -0.022 0.000 0.669 C6 C7 #11 H9 37 37 5 0 121.282 120.571 0.711 0.006 0.563 C8 C7 #11 H9 37 37 5 0 118.740 120.571 -1.831 0.042 0.563 C7 C8 #12 C9 37 37 37 0 120.129 119.977 0.152 0.000 0.669 C7 C8 #12 H10 37 37 5 0 120.043 120.571 -0.528 0.003 0.563 C9 C8 #12 H10 37 37 5 0 119.825 120.571 -0.746 0.007 0.563 C8 C9 #13 C10 37 37 37 0 120.105 119.977 0.128 0.000 0.669 C8 C9 #13 H11 37 37 5 0 119.996 120.571 -0.575 0.004 0.563 C10 C9 #13 H11 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C9 C10 #14 C11 37 37 37 0 119.965 119.977 -0.012 0.000 0.669 C9 C10 #14 H12 37 37 5 0 120.113 120.571 -0.458 0.003 0.563 C11 C10 #14 H12 37 37 5 0 119.922 120.571 -0.649 0.005 0.563 C6 C11 #15 C10 37 37 37 0 120.208 119.977 0.231 0.001 0.669 C6 C11 #15 H13 37 37 5 0 120.147 120.571 -0.424 0.002 0.563 C10 C11 #15 H13 37 37 5 0 119.645 120.571 -0.926 0.011 0.563 TOTAL ANGLE STRAIN ENERGY = 5.9090 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 98.877 1.551 0.012 0.013 0.300 C3 S1 #1 C2 3 15 1 0 98.877 1.551 0.020 0.024 0.300 C4 N1 #4 C5 1 10 3 0 120.435 0.835 0.018 -0.001 -0.021 C5 N1 #4 C4 3 10 1 0 120.435 0.835 0.009 0.007 0.340 C4 N1 #4 H1 1 10 28 0 118.518 -1.548 0.018 -0.011 0.155 H1 N1 #4 C4 28 10 1 0 118.518 -1.548 -0.004 -0.001 -0.051 C5 N1 #4 H1 3 10 28 0 120.299 0.022 0.009 0.000 0.137 H1 N1 #4 C5 28 10 3 0 120.299 0.022 -0.004 0.000 0.066 C2 C1 #5 H2 1 1 5 0 111.521 0.972 0.011 0.006 0.227 H2 C1 #5 C2 5 1 1 0 111.521 0.972 0.002 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.854 1.305 0.011 0.008 0.227 H3 C1 #5 C2 5 1 1 0 111.854 1.305 0.002 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.784 -0.765 0.011 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.784 -0.765 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.530 -0.306 0.002 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.530 -0.306 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 0 107.409 -1.427 0.002 -0.001 0.115 H4 C1 #5 H3 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 111.560 4.163 0.012 0.026 0.217 C1 C2 #6 S1 1 1 15 0 111.560 4.163 0.011 0.016 0.139 S1 C2 #6 H5 15 1 5 0 110.389 0.780 0.012 0.006 0.255 H5 C2 #6 S1 5 1 15 0 110.389 0.780 0.001 0.000 0.018 S1 C2 #6 H6 15 1 5 0 107.591 -2.018 0.012 -0.015 0.255 H6 C2 #6 S1 5 1 15 0 107.591 -2.018 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.768 0.219 0.011 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.768 0.219 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 109.202 -1.347 0.011 -0.009 0.227 H6 C2 #6 C1 5 1 1 0 109.202 -1.347 0.002 0.000 0.070 H5 C2 #6 H6 5 1 5 0 107.172 -1.664 0.001 -0.001 0.115 H6 C2 #6 H5 5 1 5 0 107.172 -1.664 0.002 -0.001 0.115 S1 C3 #7 O1 15 3 7 0 120.374 -2.939 0.020 -0.075 0.500 O1 C3 #7 S1 7 3 15 0 120.374 -2.939 0.006 -0.013 0.300 S1 C3 #7 C4 15 3 1 0 117.022 3.410 0.020 0.087 0.500 C4 C3 #7 S1 1 3 15 0 117.022 3.410 0.039 0.101 0.300 O1 C3 #7 C4 7 3 1 0 122.321 -2.089 0.006 -0.026 0.856 C4 C3 #7 O1 1 3 7 0 122.321 -2.089 0.039 -0.032 0.154 N1 C4 #8 C3 10 1 3 0 117.004 14.349 0.018 0.128 0.195 C3 C4 #8 N1 3 1 10 0 117.004 14.349 0.039 0.054 0.038 N1 C4 #8 H7 10 1 5 0 108.891 1.245 0.018 0.015 0.261 H7 C4 #8 N1 5 1 10 0 108.891 1.245 0.002 0.000 0.043 N1 C4 #8 H8 10 1 5 0 106.627 -1.019 0.018 -0.012 0.261 H8 C4 #8 N1 5 1 10 0 106.627 -1.019 0.002 0.000 0.043 C3 C4 #8 H7 3 1 5 0 107.791 -0.594 0.039 -0.009 0.157 H7 C4 #8 C3 5 1 3 0 107.791 -0.594 0.002 0.000 0.115 C3 C4 #8 H8 3 1 5 0 107.553 -0.832 0.039 -0.013 0.157 H8 C4 #8 C3 5 1 3 0 107.553 -0.832 0.002 0.000 0.115 H7 C4 #8 H8 5 1 5 0 108.743 -0.093 0.002 0.000 0.115 H8 C4 #8 H7 5 1 5 0 108.743 -0.093 0.002 0.000 0.115 O2 C5 #9 N1 7 3 10 0 122.677 -4.475 0.004 -0.033 0.771 N1 C5 #9 O2 10 3 7 0 122.677 -4.475 0.009 -0.037 0.353 O2 C5 #9 C6 7 3 37 2 120.606 0.638 0.004 0.004 0.707 C6 C5 #9 O2 37 3 7 2 120.606 0.638 0.031 0.000 0.007 N1 C5 #9 C6 10 3 37 2 116.668 4.173 0.009 0.029 0.300 C6 C5 #9 N1 37 3 10 2 116.668 4.173 0.031 0.098 0.300 C5 C6 #10 C7 3 37 37 1 122.125 7.650 0.031 0.107 0.179 C7 C6 #10 C5 37 37 3 1 122.125 7.650 0.027 0.112 0.217 C5 C6 #10 C11 3 37 37 1 118.240 3.765 0.031 0.052 0.179 C11 C6 #10 C5 37 37 3 1 118.240 3.765 0.027 0.055 0.217 C7 C6 #10 C11 37 37 37 0 119.625 -0.352 0.027 0.010 -0.411 C11 C6 #10 C7 37 37 37 0 119.625 -0.352 0.027 0.010 -0.411 C6 C7 #11 C8 37 37 37 0 119.955 -0.022 0.027 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.955 -0.022 0.023 0.001 -0.411 C6 C7 #11 H9 37 37 5 0 121.282 0.711 0.027 0.012 0.250 H9 C7 #11 C6 5 37 37 0 121.282 0.711 0.002 0.001 0.279 C8 C7 #11 H9 37 37 5 0 118.740 -1.831 0.023 -0.027 0.250 H9 C7 #11 C8 5 37 37 0 118.740 -1.831 0.002 -0.002 0.279 C7 C8 #12 C9 37 37 37 0 120.129 0.152 0.023 -0.004 -0.411 C9 C8 #12 C7 37 37 37 0 120.129 0.152 0.021 -0.003 -0.411 C7 C8 #12 H10 37 37 5 0 120.043 -0.528 0.023 -0.008 0.250 H10 C8 #12 C7 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279 C9 C8 #12 H10 37 37 5 0 119.825 -0.746 0.021 -0.010 0.250 H10 C8 #12 C9 5 37 37 0 119.825 -0.746 0.003 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.105 0.128 0.021 -0.003 -0.411 C10 C9 #13 C8 37 37 37 0 120.105 0.128 0.020 -0.003 -0.411 C8 C9 #13 H11 37 37 5 0 119.996 -0.575 0.021 -0.008 0.250 H11 C9 #13 C8 5 37 37 0 119.996 -0.575 0.003 -0.001 0.279 C10 C9 #13 H11 37 37 5 0 119.896 -0.675 0.020 -0.009 0.250 H11 C9 #13 C10 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 119.965 -0.012 0.020 0.000 -0.411 C11 C10 #14 C9 37 37 37 0 119.965 -0.012 0.022 0.000 -0.411 C9 C10 #14 H12 37 37 5 0 120.113 -0.458 0.020 -0.006 0.250 H12 C10 #14 C9 5 37 37 0 120.113 -0.458 0.003 -0.001 0.279 C11 C10 #14 H12 37 37 5 0 119.922 -0.649 0.022 -0.009 0.250 H12 C10 #14 C11 5 37 37 0 119.922 -0.649 0.003 -0.001 0.279 C6 C11 #15 C10 37 37 37 0 120.208 0.231 0.027 -0.006 -0.411 C10 C11 #15 C6 37 37 37 0 120.208 0.231 0.022 -0.005 -0.411 C6 C11 #15 H13 37 37 5 0 120.147 -0.424 0.027 -0.007 0.250 H13 C11 #15 C6 5 37 37 0 120.147 -0.424 0.004 -0.001 0.279 C10 C11 #15 H13 37 37 5 0 119.645 -0.926 0.022 -0.013 0.250 H13 C11 #15 C10 5 37 37 0 119.645 -0.926 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5546 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -8.670 0.025 0.015 C4 N1 H1 C5 #9 1 10 28 3 8.506 0.024 0.015 C5 N1 H1 C4 #8 3 10 28 1 -8.658 0.025 0.015 S1 C3 O1 C4 #8 15 3 7 1 5.318 0.081 0.130 S1 C3 C4 O1 #2 15 3 1 7 -5.150 0.076 0.130 O1 C3 C4 S1 #1 7 3 1 15 5.430 0.084 0.130 O2 C5 N1 C6 #10 7 3 10 37 2.277 0.013 0.116 O2 C5 C6 N1 #4 7 3 37 10 -2.227 0.013 0.116 N1 C5 C6 O2 #3 10 3 37 7 2.145 0.012 0.116 C5 C6 C7 C11 #15 3 37 37 37 -0.990 0.001 0.027 C5 C6 C11 C7 #11 3 37 37 37 0.951 0.001 0.027 C7 C6 C11 C5 #9 37 37 37 3 -0.964 0.001 0.027 C6 C7 C8 H9 #24 37 37 37 5 1.515 0.001 0.015 C6 C7 H9 C8 #12 37 37 5 37 -1.536 0.001 0.015 C8 C7 H9 C6 #10 37 37 5 37 1.497 0.001 0.015 C7 C8 C9 H10 #25 37 37 37 5 0.516 0.000 0.015 C7 C8 H10 C9 #13 37 37 5 37 -0.515 0.000 0.015 C9 C8 H10 C7 #11 37 37 5 37 0.514 0.000 0.015 C8 C9 C10 H11 #26 37 37 37 5 0.501 0.000 0.015 C8 C9 H11 C10 #14 37 37 5 37 -0.501 0.000 0.015 C10 C9 H11 C8 #12 37 37 5 37 0.500 0.000 0.015 C9 C10 C11 H12 #27 37 37 37 5 0.201 0.000 0.015 C9 C10 H12 C11 #15 37 37 5 37 -0.201 0.000 0.015 C11 C10 H12 C9 #13 37 37 5 37 0.200 0.000 0.015 C6 C11 C10 H13 #28 37 37 37 5 0.145 0.000 0.015 C6 C11 H13 C10 #14 37 37 5 37 -0.145 0.000 0.015 C10 C11 H13 C6 #10 37 37 5 37 0.144 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3554 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -57.850 0.414 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.902 0.307 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.964 0.001 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -14.812 0.283 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -137.848 0.419 0.000 0.400 0.300 S1 C3 #7 C4 #8 H8 15 3 1 5 0 105.059 0.629 0.000 0.400 0.300 O1 C3 #7 S1 #1 C2 7 3 15 1 0 -45.946 0.735 0.000 1.423 0.000 O1 C3 #7 C4 #8 N1 7 3 1 10 0 171.286 0.211 0.530 2.905 2.756 O1 C3 #7 C4 #8 H7 7 3 1 5 0 48.250 -0.206 0.659 -1.407 0.308 O1 C3 #7 C4 #8 H8 7 3 1 5 0 -68.844 -0.759 0.659 -1.407 0.308 O2 C5 #9 N1 #4 C4 7 3 10 1 0 0.944 -0.489 -0.491 6.218 0.000 O2 C5 #9 N1 #4 H1 7 3 10 28 0 -169.001 0.160 1.168 4.857 -0.341 O2 C5 #9 C6 #10 C7 7 3 37 37 1 -153.351 0.454 0.000 2.256 0.000 O2 C5 #9 C6 #10 C11 7 3 37 37 1 25.526 0.419 0.000 2.256 0.000 N1 C5 #9 C6 #10 C7 10 3 37 37 1 29.141 0.593 0.000 2.500 0.000 N1 C5 #9 C6 #10 C11 10 3 37 37 1 -151.982 0.552 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.285 0.034 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 140.027 0.587 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.329 0.016 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.961 0.032 0.000 0.000 0.400 C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.923 -0.245 3.219 -2.699 1.875 C3 C4 #8 N1 #4 H1 3 1 10 28 0 86.199 0.699 0.207 0.461 0.324 C4 N1 #4 C5 #9 C6 1 10 3 37 2 178.396 0.005 0.000 6.000 0.000 C5 N1 #4 C4 #8 H7 3 10 1 5 0 38.547 -1.509 -2.334 1.517 -0.065 C5 N1 #4 C4 #8 H8 3 10 1 5 0 155.717 0.130 -2.334 1.517 -0.065 C5 C6 #10 C7 #11 C8 3 37 37 37 0 179.994 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.767 0.007 0.000 7.000 0.000 C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.905 0.000 0.000 7.000 0.000 C5 C6 #10 C11 #15 H13 3 37 37 5 0 0.072 0.000 0.000 7.000 0.000 C6 C5 #9 N1 #4 H1 37 3 10 28 2 8.451 0.130 0.000 6.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.340 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.744 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.449 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.782 0.000 0.000 7.000 0.000 C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.190 0.003 0.000 7.000 0.000 C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.978 0.002 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.407 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.828 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.133 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.352 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.416 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H9 37 37 37 5 0 177.932 0.009 0.000 7.000 0.000 C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.717 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H10 37 37 37 5 0 178.999 0.002 0.000 7.000 0.000 C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.094 0.018 0.000 7.000 0.000 C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.774 0.000 0.000 7.000 0.000 H1 N1 #4 C4 #8 H7 28 10 1 5 0 -151.331 -0.031 -0.982 -0.207 0.166 H1 N1 #4 C4 #8 H8 28 10 1 5 0 -34.162 -0.897 -0.982 -0.207 0.166 H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.751 0.000 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.947 -0.848 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.498 -0.815 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.301 -0.001 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.636 -0.818 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.167 -0.783 0.284 -1.386 0.314 H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.472 0.005 0.000 7.000 0.000 H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.422 0.000 0.000 7.000 0.000 H11 C9 #13 C10 #14 H12 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.051 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.5391 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.898 23.373 50.450 -27.077 0.116 -0.591 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.890 -0.106 0.182 -0.288 17.821 4.040 0.113 N1 #4 S1 #1 3.030 2.941 4.966 -2.026 21.900 4.162 0.130 N1 #4 O1 #2 3.677 -0.070 0.080 -0.150 27.807 3.717 0.070 C1 #5 O1 #2 3.543 -0.057 0.135 -0.192 0.000 3.747 0.067 C1 #5 O2 #3 3.679 -0.066 0.084 -0.150 0.000 3.747 0.067 C1 #5 N1 #4 4.455 -0.047 0.013 -0.060 0.000 3.914 0.070 C2 #6 O1 #2 2.971 0.460 1.060 -0.600 -10.809 3.747 0.067 C2 #6 N1 #4 4.425 -0.048 0.014 -0.062 -12.462 3.914 0.070 C3 #7 O2 #3 3.409 -0.020 0.235 -0.256 -35.569 3.776 0.066 C3 #7 C1 #5 3.237 0.273 0.776 -0.503 0.000 3.961 0.068 C4 #8 O2 #3 2.786 1.161 2.067 -0.907 -18.078 3.747 0.067 C4 #8 C1 #5 4.228 -0.058 0.027 -0.085 0.000 3.938 0.068 C4 #8 C2 #6 4.045 -0.066 0.048 -0.114 5.051 3.938 0.068 C5 #9 S1 #1 3.599 0.152 0.857 -0.705 -18.360 4.198 0.129 C5 #9 C1 #5 4.189 -0.061 0.033 -0.094 0.000 3.961 0.068 C5 #9 C3 #7 3.322 0.176 0.617 -0.441 26.103 3.984 0.068 C6 #10 S1 #1 4.496 -0.123 0.072 -0.195 -2.336 4.286 0.134 C6 #10 C3 #7 4.626 -0.046 0.014 -0.060 3.979 4.095 0.067 C6 #10 C4 #8 3.797 -0.049 0.162 -0.211 2.015 4.075 0.067 C7 #11 S1 #1 5.213 -0.063 0.010 -0.074 3.511 4.286 0.134 C7 #11 O2 #3 3.595 -0.035 0.178 -0.213 5.843 3.916 0.061 C7 #11 N1 #4 2.916 1.775 2.919 -1.144 9.196 4.055 0.068 C7 #11 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067 C8 #12 N1 #4 4.290 -0.061 0.033 -0.094 8.379 4.055 0.068 C8 #12 C5 #9 3.802 -0.047 0.170 -0.217 -5.274 4.095 0.067 C9 #13 C5 #9 4.284 -0.062 0.037 -0.100 -6.249 4.095 0.067 C9 #13 C6 #10 2.797 3.931 5.774 -1.843 -1.131 4.193 0.068 C10 #14 O2 #3 4.208 -0.052 0.024 -0.076 6.669 3.916 0.061 C10 #14 C5 #9 3.770 -0.041 0.189 -0.229 -5.318 4.095 0.067 C10 #14 C7 #11 2.796 3.949 5.797 -1.848 1.969 4.193 0.068 C11 #15 S1 #1 5.127 -0.070 0.013 -0.082 3.570 4.286 0.134 C11 #15 O2 #3 2.826 1.528 2.531 -1.003 7.404 3.916 0.061 C11 #15 N1 #4 3.660 -0.021 0.244 -0.265 7.353 4.055 0.068 C11 #15 C8 #12 2.791 4.011 5.878 -1.867 1.972 4.193 0.068 H1 #16 C3 #7 3.069 -0.024 0.081 -0.105 19.207 3.299 0.033 H1 #16 C6 #10 2.601 0.377 0.734 -0.357 2.996 3.403 0.031 H1 #16 C7 #11 2.628 0.325 0.659 -0.334 -6.881 3.403 0.031 H2 #17 S1 #1 2.960 0.654 1.211 -0.557 0.000 3.929 0.044 H2 #17 O2 #3 3.345 -0.035 0.028 -0.064 0.000 3.280 0.036 H2 #17 C3 #7 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027 H2 #17 C5 #9 3.767 -0.026 0.017 -0.043 0.000 3.633 0.027 H3 #18 S1 #1 3.018 0.501 0.993 -0.492 0.000 3.929 0.044 H3 #18 O1 #2 3.068 -0.028 0.084 -0.112 0.000 3.280 0.036 H3 #18 O2 #3 3.079 -0.029 0.080 -0.109 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 3.672 -0.028 0.022 -0.049 0.000 3.599 0.028 H3 #18 C5 #9 3.790 -0.026 0.016 -0.042 0.000 3.633 0.027 H4 #19 S1 #1 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044 H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036 H5 #20 C3 #7 2.832 0.249 0.525 -0.276 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 2.526 0.033 0.157 -0.124 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 0.209 -0.145 0.000 2.970 0.022 H7 #22 S1 #1 3.624 -0.028 0.123 -0.151 0.000 3.929 0.044 H7 #22 O1 #2 2.662 0.166 0.447 -0.281 0.000 3.280 0.036 H7 #22 O2 #3 2.533 0.376 0.762 -0.386 0.000 3.280 0.036 H7 #22 C5 #9 2.616 0.706 1.165 -0.458 0.000 3.633 0.027 H7 #22 C6 #10 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025 H7 #22 H1 #16 2.954 -0.019 0.010 -0.029 0.000 2.792 0.021 H8 #23 S1 #1 3.395 0.039 0.269 -0.230 0.000 3.929 0.044 H8 #23 O1 #2 2.779 0.062 0.275 -0.213 0.000 3.280 0.036 H8 #23 C5 #9 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027 H8 #23 H1 #16 2.326 0.056 0.195 -0.139 0.000 2.792 0.021 H9 #24 N1 #4 2.676 0.454 0.834 -0.379 -13.340 3.563 0.030 H9 #24 C5 #9 2.776 0.332 0.646 -0.314 7.188 3.633 0.027 H9 #24 C9 #13 3.394 -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 2.194 0.168 0.370 -0.202 8.211 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 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #25 H9 #24 2.464 0.063 0.208 -0.145 2.229 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 2.479 0.054 0.194 -0.139 2.215 2.970 0.022 H12 #27 C6 #10 3.409 -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 2.555 0.331 0.696 -0.365 -10.899 3.280 0.036 H13 #28 C5 #9 2.677 0.536 0.932 -0.396 7.450 3.633 0.027 H13 #28 C7 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H13 #28 C8 #12 3.879 -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: CITPEA10: N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 9909908391 MOL halgren O E = 34.9280 G = 5.10E-07 MMFF94S 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) 34.92805 Bond Stretching 3.11327 Angle Bending 5.14731 Out-of-Plane Bending 0.32668 Stretch-Bend 0.84152 Bond Torsion Rotatable Bonds 1.01028 Ring Bonds 0.05945 Total Torsion 1.06973 Nonbonded vdW Repulsion 61.77575 vdW Attraction -34.82322 Net vdW 26.95253 Electrostatic -2.52299 RMS gradient = 1.88E-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 0.040 2.893 S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.188 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 1.225 1.222 0.003 0.010 12.950 N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.208 4.664 N1 #4 C6 #10 10 3 0 1.377 1.369 0.008 0.026 5.829 N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.010 6.663 C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.029 4.258 C1 #5 H2 #18 1 5 0 1.095 1.093 0.002 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 1.544 1.492 0.052 0.747 4.190 C4 #8 C5 #9 1 1 0 1.528 1.508 0.020 0.123 4.258 C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.007 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 1.489 1.457 0.032 0.309 4.488 C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.282 5.573 C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.274 5.573 C8 #12 C9 #13 37 37 0 1.397 1.374 0.023 0.208 5.573 C8 #12 H11 #27 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.166 5.573 C9 #13 H12 #28 37 5 0 1.087 1.084 0.003 0.005 5.306 C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.155 5.573 C10 #14 H13 #29 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.182 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 = 3.1133 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 101.768 97.326 4.442 0.555 1.325 C4 N1 #4 C6 1 10 3 0 121.701 119.600 2.101 0.078 0.821 C4 N1 #4 H1 1 10 28 0 117.901 120.066 -2.165 0.058 0.552 C6 N1 #4 H1 3 10 28 0 120.333 120.277 0.056 0.000 0.575 C2 C1 #5 H2 1 1 5 0 111.523 110.549 0.974 0.013 0.636 C2 C1 #5 H3 1 1 5 0 111.870 110.549 1.321 0.024 0.636 C2 C1 #5 H4 1 1 5 0 109.739 110.549 -0.810 0.009 0.636 H2 C1 #5 H3 5 1 5 0 108.817 108.836 -0.019 0.000 0.516 H2 C1 #5 H4 5 1 5 0 107.448 108.836 -1.388 0.022 0.516 H3 C1 #5 H4 5 1 5 0 107.256 108.836 -1.580 0.029 0.516 S1 C2 #6 C1 15 1 1 0 112.459 107.397 5.062 0.403 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 0 107.017 109.609 -2.592 0.086 0.576 C1 C2 #6 H5 1 1 5 0 110.769 110.549 0.220 0.001 0.636 C1 C2 #6 H6 1 1 5 0 108.832 110.549 -1.717 0.042 0.636 H5 C2 #6 H6 5 1 5 0 106.627 108.836 -2.209 0.056 0.516 S1 C3 #7 S2 15 3 16 0 122.859 124.329 -1.470 0.047 0.981 S1 C3 #7 C4 15 3 1 0 116.028 113.612 2.416 0.129 1.024 S2 C3 #7 C4 16 3 1 0 120.744 119.986 0.758 0.012 0.949 N1 C4 #8 C3 10 1 3 0 111.866 102.655 9.211 1.103 0.634 N1 C4 #8 C5 10 1 1 0 109.934 109.960 -0.026 0.000 1.050 N1 C4 #8 H7 10 1 5 0 107.626 107.646 -0.020 0.000 0.740 C3 C4 #8 C5 3 1 1 0 110.604 107.517 3.087 0.159 0.777 C3 C4 #8 H7 3 1 5 0 108.682 108.385 0.297 0.001 0.650 C5 C4 #8 H7 1 1 5 0 107.997 110.549 -2.552 0.092 0.636 C4 C5 #9 H8 1 1 5 0 111.277 110.549 0.728 0.007 0.636 C4 C5 #9 H9 1 1 5 0 111.641 110.549 1.092 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 0 107.659 108.836 -1.177 0.016 0.516 H8 C5 #9 H10 5 1 5 0 108.083 108.836 -0.753 0.006 0.516 H9 C5 #9 H10 5 1 5 0 107.421 108.836 -1.415 0.023 0.516 O1 C6 #10 N1 7 3 10 0 122.968 127.152 -4.184 0.358 0.907 O1 C6 #10 C7 7 3 37 1 120.289 119.968 0.321 0.002 0.734 N1 C6 #10 C7 10 3 37 1 116.740 112.495 4.245 0.422 1.101 C6 C7 #11 C8 3 37 37 1 122.351 114.475 7.876 1.026 0.798 C6 C7 #11 C12 3 37 37 1 118.092 114.475 3.617 0.223 0.798 C8 C7 #11 C12 37 37 37 0 119.541 119.977 -0.436 0.003 0.669 C7 C8 #12 C9 37 37 37 0 119.983 119.977 0.006 0.000 0.669 C7 C8 #12 H11 37 37 5 0 121.463 120.571 0.892 0.010 0.563 C9 C8 #12 H11 37 37 5 0 118.526 120.571 -2.045 0.052 0.563 C8 C9 #13 C10 37 37 37 0 120.148 119.977 0.171 0.000 0.669 C8 C9 #13 H12 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C10 C9 #13 H12 37 37 5 0 119.815 120.571 -0.756 0.007 0.563 C9 C10 #14 C11 37 37 37 0 120.087 119.977 0.110 0.000 0.669 C9 C10 #14 H13 37 37 5 0 120.014 120.571 -0.557 0.004 0.563 C11 C10 #14 H13 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C10 C11 #15 C12 37 37 37 0 119.959 119.977 -0.018 0.000 0.669 C10 C11 #15 H14 37 37 5 0 120.125 120.571 -0.446 0.002 0.563 C12 C11 #15 H14 37 37 5 0 119.915 120.571 -0.656 0.005 0.563 C7 C12 #16 C11 37 37 37 0 120.269 119.977 0.292 0.001 0.669 C7 C12 #16 H15 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 C11 C12 #16 H15 37 37 5 0 119.613 120.571 -0.958 0.011 0.563 TOTAL ANGLE STRAIN ENERGY = 5.1473 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 101.768 4.442 0.014 0.047 0.300 C3 S1 #1 C2 3 15 1 0 101.768 4.442 0.028 0.094 0.300 C4 N1 #4 C6 1 10 3 0 121.701 2.101 0.026 -0.003 -0.021 C6 N1 #4 C4 3 10 1 0 121.701 2.101 0.008 0.014 0.340 C4 N1 #4 H1 1 10 28 0 117.901 -2.165 0.026 -0.022 0.155 H1 N1 #4 C4 28 10 1 0 117.901 -2.165 -0.005 -0.001 -0.051 C6 N1 #4 H1 3 10 28 0 120.333 0.056 0.008 0.000 0.137 H1 N1 #4 C6 28 10 3 0 120.333 0.056 -0.005 0.000 0.066 C2 C1 #5 H2 1 1 5 0 111.523 0.974 0.010 0.005 0.227 H2 C1 #5 C2 5 1 1 0 111.523 0.974 0.002 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.870 1.321 0.010 0.007 0.227 H3 C1 #5 C2 5 1 1 0 111.870 1.321 0.001 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.739 -0.810 0.010 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.739 -0.810 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.817 -0.019 0.002 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.817 -0.019 0.001 0.000 0.115 H2 C1 #5 H4 5 1 5 0 107.448 -1.388 0.002 -0.001 0.115 H4 C1 #5 H2 5 1 5 0 107.448 -1.388 0.002 -0.001 0.115 H3 C1 #5 H4 5 1 5 0 107.256 -1.580 0.001 0.000 0.115 H4 C1 #5 H3 5 1 5 0 107.256 -1.580 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 112.459 5.062 0.014 0.039 0.217 C1 C2 #6 S1 1 1 15 0 112.459 5.062 0.010 0.017 0.139 S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.011 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 0 107.017 -2.592 0.014 -0.023 0.255 H6 C2 #6 S1 5 1 15 0 107.017 -2.592 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.769 0.220 0.010 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.769 0.220 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 108.832 -1.717 0.010 -0.010 0.227 H6 C2 #6 C1 5 1 1 0 108.832 -1.717 0.002 -0.001 0.070 H5 C2 #6 H6 5 1 5 0 106.627 -2.209 0.001 0.000 0.115 H6 C2 #6 H5 5 1 5 0 106.627 -2.209 0.002 -0.001 0.115 S1 C3 #7 S2 15 3 16 0 122.859 -1.470 0.028 -0.052 0.500 S2 C3 #7 S1 16 3 15 0 122.859 -1.470 0.019 -0.035 0.500 S1 C3 #7 C4 15 3 1 0 116.028 2.416 0.028 0.085 0.500 C4 C3 #7 S1 1 3 15 0 116.028 2.416 0.052 0.095 0.300 S2 C3 #7 C4 16 3 1 0 120.744 0.758 0.019 0.018 0.500 C4 C3 #7 S2 1 3 16 0 120.744 0.758 0.052 0.030 0.300 N1 C4 #8 C3 10 1 3 0 111.866 9.211 0.026 0.115 0.195 C3 C4 #8 N1 3 1 10 0 111.866 9.211 0.052 0.046 0.038 N1 C4 #8 C5 10 1 1 0 109.934 -0.026 0.026 -0.001 0.338 C5 C4 #8 N1 1 1 10 0 109.934 -0.026 0.020 0.000 0.187 N1 C4 #8 H7 10 1 5 0 107.626 -0.020 0.026 0.000 0.261 H7 C4 #8 N1 5 1 10 0 107.626 -0.020 0.004 0.000 0.043 C3 C4 #8 C5 3 1 1 0 110.604 3.087 0.052 0.037 0.092 C5 C4 #8 C3 1 1 3 0 110.604 3.087 0.020 0.033 0.211 C3 C4 #8 H7 3 1 5 0 108.682 0.297 0.052 0.006 0.157 H7 C4 #8 C3 5 1 3 0 108.682 0.297 0.004 0.000 0.115 C5 C4 #8 H7 1 1 5 0 107.997 -2.552 0.020 -0.030 0.227 H7 C4 #8 C5 5 1 1 0 107.997 -2.552 0.004 -0.002 0.070 C4 C5 #9 H8 1 1 5 0 111.277 0.728 0.020 0.008 0.227 H8 C5 #9 C4 5 1 1 0 111.277 0.728 0.002 0.000 0.070 C4 C5 #9 H9 1 1 5 0 111.641 1.092 0.020 0.013 0.227 H9 C5 #9 C4 5 1 1 0 111.641 1.092 0.003 0.001 0.070 C4 C5 #9 H10 1 1 5 0 110.589 0.040 0.020 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 0 107.659 -1.177 0.002 -0.001 0.115 H9 C5 #9 H8 5 1 5 0 107.659 -1.177 0.003 -0.001 0.115 H8 C5 #9 H10 5 1 5 0 108.083 -0.753 0.002 0.000 0.115 H10 C5 #9 H8 5 1 5 0 108.083 -0.753 0.003 -0.001 0.115 H9 C5 #9 H10 5 1 5 0 107.421 -1.415 0.003 -0.001 0.115 H10 C5 #9 H9 5 1 5 0 107.421 -1.415 0.003 -0.001 0.115 O1 C6 #10 N1 7 3 10 0 122.968 -4.184 0.003 -0.027 0.771 N1 C6 #10 O1 10 3 7 0 122.968 -4.184 0.008 -0.030 0.353 O1 C6 #10 C7 7 3 37 2 120.289 0.321 0.003 0.002 0.707 C7 C6 #10 O1 37 3 7 2 120.289 0.321 0.032 0.000 0.007 N1 C6 #10 C7 10 3 37 2 116.740 4.245 0.008 0.025 0.300 C7 C6 #10 N1 37 3 10 2 116.740 4.245 0.032 0.102 0.300 C6 C7 #11 C8 3 37 37 1 122.351 7.876 0.032 0.113 0.179 C8 C7 #11 C6 37 37 3 1 122.351 7.876 0.027 0.117 0.217 C6 C7 #11 C12 3 37 37 1 118.092 3.617 0.032 0.052 0.179 C12 C7 #11 C6 37 37 3 1 118.092 3.617 0.027 0.053 0.217 C8 C7 #11 C12 37 37 37 0 119.541 -0.436 0.027 0.012 -0.411 C12 C7 #11 C8 37 37 37 0 119.541 -0.436 0.027 0.012 -0.411 C7 C8 #12 C9 37 37 37 0 119.983 0.006 0.027 0.000 -0.411 C9 C8 #12 C7 37 37 37 0 119.983 0.006 0.023 0.000 -0.411 C7 C8 #12 H11 37 37 5 0 121.463 0.892 0.027 0.015 0.250 H11 C8 #12 C7 5 37 37 0 121.463 0.892 0.002 0.001 0.279 C9 C8 #12 H11 37 37 5 0 118.526 -2.045 0.023 -0.030 0.250 H11 C8 #12 C9 5 37 37 0 118.526 -2.045 0.002 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.148 0.171 0.023 -0.004 -0.411 C10 C9 #13 C8 37 37 37 0 120.148 0.171 0.021 -0.004 -0.411 C8 C9 #13 H12 37 37 5 0 120.035 -0.536 0.023 -0.008 0.250 H12 C9 #13 C8 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279 C10 C9 #13 H12 37 37 5 0 119.815 -0.756 0.021 -0.010 0.250 H12 C9 #13 C10 5 37 37 0 119.815 -0.756 0.003 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 120.087 0.110 0.021 -0.002 -0.411 C11 C10 #14 C9 37 37 37 0 120.087 0.110 0.020 -0.002 -0.411 C9 C10 #14 H13 37 37 5 0 120.014 -0.557 0.021 -0.007 0.250 H13 C10 #14 C9 5 37 37 0 120.014 -0.557 0.004 -0.001 0.279 C11 C10 #14 H13 37 37 5 0 119.896 -0.675 0.020 -0.009 0.250 H13 C10 #14 C11 5 37 37 0 119.896 -0.675 0.004 -0.002 0.279 C10 C11 #15 C12 37 37 37 0 119.959 -0.018 0.020 0.000 -0.411 C12 C11 #15 C10 37 37 37 0 119.959 -0.018 0.022 0.000 -0.411 C10 C11 #15 H14 37 37 5 0 120.125 -0.446 0.020 -0.006 0.250 H14 C11 #15 C10 5 37 37 0 120.125 -0.446 0.003 -0.001 0.279 C12 C11 #15 H14 37 37 5 0 119.915 -0.656 0.022 -0.009 0.250 H14 C11 #15 C12 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279 C7 C12 #16 C11 37 37 37 0 120.269 0.292 0.027 -0.008 -0.411 C11 C12 #16 C7 37 37 37 0 120.269 0.292 0.022 -0.007 -0.411 C7 C12 #16 H15 37 37 5 0 120.118 -0.453 0.027 -0.008 0.250 H15 C12 #16 C7 5 37 37 0 120.118 -0.453 0.005 -0.001 0.279 C11 C12 #16 H15 37 37 5 0 119.613 -0.958 0.022 -0.013 0.250 H15 C12 #16 C11 5 37 37 0 119.613 -0.958 0.005 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8415 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.573 0.002 0.015 C4 N1 H1 C6 #10 1 10 28 3 2.477 0.002 0.015 C6 N1 H1 C4 #8 3 10 28 1 -2.536 0.002 0.015 S1 C3 S2 C4 #8 15 3 16 1 6.224 0.110 0.130 S1 C3 C4 S2 #2 15 3 1 16 -5.817 0.096 0.130 S2 C3 C4 S1 #1 16 3 1 15 6.082 0.105 0.130 O1 C6 N1 C7 #11 7 3 10 37 -0.513 0.001 0.116 O1 C6 C7 N1 #4 7 3 37 10 0.499 0.001 0.116 N1 C6 C7 O1 #3 10 3 37 7 -0.482 0.001 0.116 C6 C7 C8 C12 #16 3 37 37 37 1.295 0.001 0.027 C6 C7 C12 C8 #12 3 37 37 37 -1.240 0.001 0.027 C8 C7 C12 C6 #10 37 37 37 3 1.258 0.001 0.027 C7 C8 C9 H11 #27 37 37 37 5 -1.675 0.001 0.015 C7 C8 H11 C9 #13 37 37 5 37 1.701 0.001 0.015 C9 C8 H11 C7 #11 37 37 5 37 -1.651 0.001 0.015 C8 C9 C10 H12 #28 37 37 37 5 -0.538 0.000 0.015 C8 C9 H12 C10 #14 37 37 5 37 0.538 0.000 0.015 C10 C9 H12 C8 #12 37 37 5 37 -0.537 0.000 0.015 C9 C10 C11 H13 #29 37 37 37 5 -0.531 0.000 0.015 C9 C10 H13 C11 #15 37 37 5 37 0.530 0.000 0.015 C11 C10 H13 C9 #13 37 37 5 37 -0.530 0.000 0.015 C10 C11 C12 H14 #30 37 37 37 5 -0.223 0.000 0.015 C10 C11 H14 C12 #16 37 37 5 37 0.223 0.000 0.015 C12 C11 H14 C10 #14 37 37 5 37 -0.222 0.000 0.015 C7 C12 C11 H15 #31 37 37 37 5 -0.098 0.000 0.015 C7 C12 H15 C11 #15 37 37 5 37 0.098 0.000 0.015 C11 C12 H15 C7 #11 37 37 5 37 -0.097 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3267 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -57.044 0.430 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 65.090 0.288 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -175.987 0.002 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -42.184 0.241 0.000 0.400 0.300 S1 C3 #7 C4 #8 C5 15 3 1 1 0 80.727 0.470 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -160.877 0.112 0.000 0.400 0.300 S2 C3 #7 S1 #1 C2 16 3 15 1 0 -58.263 1.029 0.000 1.423 0.000 S2 C3 #7 C4 #8 N1 16 3 1 10 0 144.588 0.326 0.000 0.400 0.300 S2 C3 #7 C4 #8 C5 16 3 1 1 0 -92.501 0.569 0.000 0.400 0.300 S2 C3 #7 C4 #8 H7 16 3 1 5 0 25.895 0.258 0.000 0.400 0.300 O1 C6 #10 N1 #4 C4 7 3 10 1 0 -3.285 -0.470 -0.491 6.218 0.000 O1 C6 #10 N1 #4 H1 7 3 10 28 0 179.696 0.000 1.168 4.857 -0.341 O1 C6 #10 C7 #11 C8 7 3 37 37 1 151.493 0.514 0.000 2.256 0.000 O1 C6 #10 C7 #11 C12 7 3 37 37 1 -27.039 0.466 0.000 2.256 0.000 N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.949 0.000 0.000 0.000 0.418 N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.737 0.000 0.000 0.000 0.418 N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.808 0.000 0.000 0.000 0.418 N1 C6 #10 C7 #11 C8 10 3 37 37 1 -29.066 0.590 0.000 2.500 0.000 N1 C6 #10 C7 #11 C12 10 3 37 37 1 152.402 0.537 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -67.997 0.017 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.666 0.868 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.634 0.003 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.544 0.015 0.000 0.000 0.400 C3 C4 #8 N1 #4 C6 3 1 10 3 0 -88.560 -0.180 3.219 -2.699 1.875 C3 C4 #8 N1 #4 H1 3 1 10 28 0 88.529 0.716 0.207 0.461 0.324 C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.024 -0.157 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.290 -0.139 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.165 0.000 -0.256 0.058 0.000 C4 N1 #4 C6 #10 C7 1 10 3 37 2 177.290 0.013 0.000 6.000 0.000 C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.149 0.543 -0.884 0.578 0.818 C5 C4 #8 N1 #4 H1 1 1 10 28 0 -34.763 0.691 0.750 -0.404 0.369 C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.758 -1.804 -2.334 1.517 -0.065 C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.710 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.673 0.006 0.000 7.000 0.000 C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.839 0.000 0.000 7.000 0.000 C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.274 0.000 0.000 7.000 0.000 C7 C6 #10 N1 #4 H1 37 3 10 28 2 0.271 0.000 0.000 6.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.354 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.732 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.482 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.775 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.264 0.003 0.000 7.000 0.000 C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.849 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.436 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.823 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.199 0.003 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.373 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.370 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.739 0.011 0.000 7.000 0.000 C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.943 0.002 0.000 7.000 0.000 C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.838 0.021 0.000 7.000 0.000 C12 C11 #15 C10 #14 H13 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 -152.154 -0.028 -0.982 -0.207 0.166 H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.268 -0.001 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 61.352 -0.857 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.598 -0.817 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -176.513 -0.002 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.324 -0.811 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -57.591 -0.769 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.789 -0.866 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H9 5 1 1 5 0 177.897 -0.001 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.352 -0.787 0.284 -1.386 0.314 H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.639 0.006 0.000 7.000 0.000 H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.444 0.000 0.000 7.000 0.000 H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.018 0.000 0.000 7.000 0.000 H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.112 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.0697 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.440 26.953 61.776 -34.823 -2.523 1.010 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 4.475 -0.085 0.030 -0.115 15.519 4.040 0.113 O1 #3 S2 #2 4.317 -0.097 0.082 -0.179 16.470 4.258 0.098 N1 #4 S1 #1 3.067 2.543 4.420 -1.877 21.645 4.162 0.130 N1 #4 S2 #2 3.979 -0.059 0.371 -0.430 17.149 4.358 0.119 C1 #5 S2 #2 4.037 -0.076 0.322 -0.398 0.000 4.372 0.118 C1 #5 O1 #3 3.816 -0.065 0.053 -0.118 0.000 3.747 0.067 C1 #5 N1 #4 3.804 -0.068 0.101 -0.168 0.000 3.914 0.070 C2 #6 S2 #2 3.448 0.891 1.994 -1.102 -6.223 4.372 0.118 C2 #6 N1 #4 4.082 -0.065 0.041 -0.106 -13.494 3.914 0.070 C3 #7 O1 #3 3.501 -0.045 0.170 -0.215 -24.518 3.776 0.066 C3 #7 C1 #5 3.284 0.201 0.659 -0.458 0.000 3.961 0.068 C4 #8 O1 #3 2.821 0.986 1.823 -0.837 -17.857 3.747 0.067 C4 #8 C1 #5 4.121 -0.063 0.038 -0.101 0.000 3.938 0.068 C4 #8 C2 #6 4.020 -0.066 0.052 -0.118 5.082 3.938 0.068 C5 #9 S1 #1 3.471 0.367 1.225 -0.858 0.000 4.180 0.128 C5 #9 S2 #2 3.603 0.399 1.229 -0.830 0.000 4.372 0.118 C5 #9 O1 #3 4.183 -0.049 0.016 -0.065 0.000 3.747 0.067 C6 #10 S1 #1 3.929 -0.101 0.298 -0.399 -16.837 4.198 0.129 C6 #10 S2 #2 4.545 -0.114 0.076 -0.190 -14.934 4.387 0.120 C6 #10 C1 #5 3.652 -0.042 0.188 -0.230 0.000 3.961 0.068 C6 #10 C2 #6 4.414 -0.050 0.017 -0.067 9.303 3.961 0.068 C6 #10 C3 #7 3.311 0.190 0.642 -0.451 18.537 3.984 0.068 C6 #10 C5 #9 3.691 -0.050 0.165 -0.215 0.000 3.961 0.068 C7 #11 S1 #1 4.749 -0.101 0.035 -0.136 -2.213 4.286 0.134 C7 #11 C1 #5 4.108 -0.066 0.060 -0.126 0.000 4.075 0.067 C7 #11 C3 #7 4.571 -0.049 0.016 -0.065 2.850 4.095 0.067 C7 #11 C4 #8 3.813 -0.052 0.154 -0.205 2.007 4.075 0.067 C8 #12 S1 #1 4.607 -0.114 0.052 -0.166 3.968 4.286 0.134 C8 #12 O1 #3 3.589 -0.034 0.181 -0.215 5.851 3.916 0.061 C8 #12 N1 #4 2.922 1.733 2.863 -1.129 9.177 4.055 0.068 C8 #12 C1 #5 4.169 -0.065 0.050 -0.115 0.000 4.075 0.067 C8 #12 C4 #8 4.356 -0.058 0.028 -0.086 -4.082 4.075 0.067 C9 #13 N1 #4 4.297 -0.061 0.032 -0.093 8.365 4.055 0.068 C9 #13 C6 #10 3.805 -0.048 0.168 -0.216 -5.269 4.095 0.067 C10 #14 C6 #10 4.286 -0.062 0.037 -0.099 -6.247 4.095 0.067 C10 #14 C7 #11 2.798 3.915 5.753 -1.838 -1.131 4.193 0.068 C11 #15 O1 #3 4.203 -0.052 0.024 -0.077 6.676 3.916 0.061 C11 #15 C6 #10 3.770 -0.041 0.189 -0.229 -5.318 4.095 0.067 C11 #15 C8 #12 2.795 3.951 5.800 -1.849 1.969 4.193 0.068 C12 #16 O1 #3 2.823 1.544 2.553 -1.009 7.411 3.916 0.061 C12 #16 N1 #4 3.660 -0.021 0.244 -0.265 7.352 4.055 0.068 C12 #16 C9 #13 2.790 4.021 5.892 -1.871 1.973 4.193 0.068 H1 #17 C3 #7 3.014 -0.017 0.101 -0.118 13.835 3.299 0.033 H1 #17 C5 #9 2.604 0.218 0.511 -0.293 0.000 3.276 0.033 H1 #17 C7 #11 2.598 0.384 0.744 -0.360 3.000 3.403 0.031 H1 #17 C8 #12 2.597 0.385 0.746 -0.361 -6.962 3.403 0.031 H2 #18 S1 #1 2.972 0.618 1.160 -0.542 0.000 3.929 0.044 H2 #18 N1 #4 3.542 -0.030 0.032 -0.062 0.000 3.563 0.030 H2 #18 C3 #7 3.693 -0.027 0.022 -0.049 0.000 3.633 0.027 H2 #18 C6 #10 3.336 -0.016 0.080 -0.096 0.000 3.633 0.027 H2 #18 C7 #11 3.434 -0.009 0.085 -0.094 0.000 3.793 0.025 H2 #18 C8 #12 3.240 0.033 0.170 -0.137 0.000 3.793 0.025 H3 #19 S1 #1 3.047 0.435 0.898 -0.463 0.000 3.929 0.044 H3 #19 S2 #2 3.527 0.064 0.286 -0.222 0.000 4.159 0.038 H3 #19 O1 #3 2.923 -0.002 0.152 -0.153 0.000 3.280 0.036 H3 #19 N1 #4 3.375 -0.026 0.059 -0.085 0.000 3.563 0.030 H3 #19 C3 #7 2.916 0.154 0.383 -0.229 0.000 3.633 0.027 H3 #19 C4 #8 3.587 -0.028 0.029 -0.057 0.000 3.599 0.028 H3 #19 C6 #10 3.040 0.066 0.241 -0.175 0.000 3.633 0.027 H3 #19 C7 #11 3.754 -0.025 0.028 -0.053 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 3.030 0.853 1.443 -0.590 0.000 4.159 0.038 H5 #21 C3 #7 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H5 #21 H2 #18 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H5 #21 H3 #19 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H5 #21 H4 #20 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H6 #22 S2 #2 4.427 -0.034 0.017 -0.050 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 2.503 0.043 0.174 -0.131 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 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H7 #23 S1 #1 3.731 -0.039 0.086 -0.125 0.000 3.929 0.044 H7 #23 S2 #2 2.840 1.742 2.631 -0.890 0.000 4.159 0.038 H7 #23 O1 #3 2.471 0.530 0.983 -0.452 0.000 3.280 0.036 H7 #23 C6 #10 2.588 0.800 1.292 -0.491 0.000 3.633 0.027 H7 #23 C7 #11 4.046 -0.022 0.011 -0.032 0.000 3.793 0.025 H7 #23 H1 #17 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H8 #24 S1 #1 3.886 -0.044 0.051 -0.096 0.000 3.929 0.044 H8 #24 S2 #2 3.341 0.210 0.524 -0.315 0.000 4.159 0.038 H8 #24 N1 #4 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030 H8 #24 C3 #7 2.761 0.359 0.684 -0.325 0.000 3.633 0.027 H8 #24 H7 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #25 S1 #1 3.164 0.236 0.600 -0.363 0.000 3.929 0.044 H9 #25 S2 #2 4.092 -0.038 0.047 -0.085 0.000 4.159 0.038 H9 #25 N1 #4 2.732 0.342 0.674 -0.332 0.000 3.563 0.030 H9 #25 C3 #7 2.817 0.269 0.555 -0.286 0.000 3.633 0.027 H9 #25 H1 #17 2.496 -0.003 0.085 -0.088 0.000 2.792 0.021 H9 #25 H7 #23 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #26 S2 #2 4.525 -0.031 0.013 -0.044 0.000 4.159 0.038 H10 #26 N1 #4 2.701 0.401 0.758 -0.357 0.000 3.563 0.030 H10 #26 C3 #7 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027 H10 #26 C6 #10 3.793 -0.026 0.016 -0.041 0.000 3.633 0.027 H10 #26 H1 #17 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H10 #26 H7 #23 2.468 0.061 0.204 -0.144 0.000 2.970 0.022 H11 #27 S1 #1 3.788 -0.042 0.071 -0.113 -4.815 3.929 0.044 H11 #27 N1 #4 2.688 0.429 0.797 -0.369 -13.283 3.563 0.030 H11 #27 C1 #5 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028 H11 #27 C6 #10 2.785 0.318 0.626 -0.308 7.167 3.633 0.027 H11 #27 C10 #14 3.392 -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 2.129 0.263 0.508 -0.245 8.458 2.792 0.021 H11 #27 H2 #18 2.886 -0.021 0.031 -0.052 0.000 2.970 0.022 H12 #28 C7 #11 3.409 -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 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H12 #28 H11 #27 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 H13 #29 C7 #11 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #29 C8 #12 3.405 -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 0.054 0.194 -0.140 2.215 2.970 0.022 H14 #30 C7 #11 3.409 -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 2.556 0.330 0.695 -0.365 -10.897 3.280 0.036 H15 #31 C6 #10 2.674 0.543 0.942 -0.399 7.457 3.633 0.027 H15 #31 C8 #12 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #31 C9 #13 3.879 -0.024 0.018 -0.042 -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 2.476 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: CIVCEP02: 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 9909908391 MOL halgren O E = -183.6959 G = 2.85E-07 MMFF94S 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) -183.69591 Bond Stretching 1.61212 Angle Bending 9.77936 Out-of-Plane Bending 0.03076 Stretch-Bend -0.22560 Bond Torsion Rotatable Bonds -4.19589 Ring Bonds 4.66024 Total Torsion 0.46436 Nonbonded vdW Repulsion 77.19494 vdW Attraction -46.37369 Net vdW 30.82125 Electrostatic -226.17815 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 ---------------------------------------------------------------------------------------- O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.134 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 0.142 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 0.002 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 1.082 1.082 0.000 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 0.158 4.664 C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.134 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 0.135 12.950 C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.143 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 0.002 4.766 N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.158 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 0.143 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 0.002 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 = 1.6121 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 3 63.472 58.680 4.792 0.118 0.242 C1 N1 #3 C2 3 10 1 0 118.417 119.600 -1.183 0.025 0.821 C1 N1 #3 C1B 3 10 3 0 123.538 120.274 3.264 0.162 0.709 C2 N1 #3 C1B 1 10 3 0 118.045 119.600 -1.555 0.044 0.821 O1 C1 #4 N1 7 3 10 0 121.615 127.152 -5.537 0.633 0.907 O1 C1 #4 N1A 7 3 10 0 121.988 127.152 -5.164 0.549 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 0 113.727 109.262 4.465 0.479 1.132 N1 C2 #5 H1 10 1 5 0 109.202 107.646 1.556 0.039 0.740 N1 C2 #5 H2 10 1 5 0 110.294 107.646 2.648 0.112 0.740 C3 C2 #5 H1 22 1 5 0 108.368 110.380 -2.012 0.056 0.618 C3 C2 #5 H2 22 1 5 0 108.560 110.380 -1.820 0.045 0.618 H1 C2 #5 H2 5 1 5 0 106.416 108.836 -2.420 0.067 0.516 O2 C3 #6 C2 6 22 1 0 116.776 113.545 3.231 0.264 1.179 O2 C3 #6 C4 6 22 22 3 58.339 60.711 -2.372 0.026 0.205 O2 C3 #6 H3 6 22 5 0 118.111 117.836 0.275 0.001 0.683 C2 C3 #6 C4 1 22 22 0 123.237 118.246 4.991 0.459 0.871 C2 C3 #6 H3 1 22 5 0 112.312 111.788 0.524 0.004 0.604 C4 C3 #6 H3 22 22 5 0 117.871 117.875 -0.004 0.000 0.583 O2 C4 #7 C3 6 22 22 3 58.189 60.711 -2.522 0.029 0.205 O2 C4 #7 H4 6 22 5 0 117.306 117.836 -0.530 0.004 0.683 O2 C4 #7 H5 6 22 5 0 117.790 117.836 -0.046 0.000 0.683 C3 C4 #7 H4 22 22 5 0 118.322 117.875 0.447 0.003 0.583 C3 C4 #7 H5 22 22 5 0 120.091 117.875 2.216 0.062 0.583 H4 C4 #7 H5 5 22 5 0 114.022 114.938 -0.916 0.004 0.242 C1 N1A #13 C1A 3 10 3 0 123.545 120.274 3.271 0.162 0.709 C1 N1A #13 C2A 3 10 1 0 118.045 119.600 -1.555 0.044 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 0 121.982 127.152 -5.170 0.551 0.907 N1 C1B #14 N1B 10 3 10 0 116.384 114.923 1.461 0.075 1.612 O1B C1B #14 N1B 7 3 10 0 121.620 127.152 -5.532 0.632 0.907 N1A C1A #15 N1B 10 3 10 0 116.380 114.923 1.457 0.074 1.612 N1A C1A #15 O1A 10 3 7 0 121.618 127.152 -5.534 0.633 0.907 N1B C1A #15 O1A 10 3 7 0 121.989 127.152 -5.163 0.549 0.907 N1A C2A #16 C3A 10 1 22 0 113.728 109.262 4.466 0.480 1.132 N1A C2A #16 H1A 10 1 5 0 109.197 107.646 1.551 0.039 0.740 N1A C2A #16 H2A 10 1 5 0 110.295 107.646 2.649 0.112 0.740 C3A C2A #16 H1A 22 1 5 0 108.364 110.380 -2.016 0.056 0.618 C3A C2A #16 H2A 22 1 5 0 108.564 110.380 -1.816 0.045 0.618 H1A C2A #16 H2A 5 1 5 0 106.419 108.836 -2.417 0.067 0.516 C1B N1B #18 C1A 3 10 3 0 123.543 120.274 3.269 0.162 0.709 C1B N1B #18 C2B 3 10 1 0 118.414 119.600 -1.186 0.026 0.821 C1A N1B #18 C2B 3 10 1 0 118.042 119.600 -1.558 0.044 0.821 C2A C3A #20 O2A 1 22 6 0 116.777 113.545 3.232 0.264 1.179 C2A C3A #20 C4A 1 22 22 0 123.233 118.246 4.987 0.458 0.871 C2A C3A #20 H3A 1 22 5 0 112.314 111.788 0.526 0.004 0.604 O2A C3A #20 C4A 6 22 22 3 58.340 60.711 -2.371 0.026 0.205 O2A C3A #20 H3A 6 22 5 0 118.109 117.836 0.273 0.001 0.683 C4A C3A #20 H3A 22 22 5 0 117.873 117.875 -0.002 0.000 0.583 N1B C2B #23 C3B 10 1 22 0 113.727 109.262 4.465 0.479 1.132 N1B C2B #23 H1B 10 1 5 0 109.198 107.646 1.552 0.039 0.740 N1B C2B #23 H2B 10 1 5 0 110.292 107.646 2.646 0.112 0.740 C3B C2B #23 H1B 22 1 5 0 108.371 110.380 -2.009 0.055 0.618 C3B C2B #23 H2B 22 1 5 0 108.558 110.380 -1.822 0.046 0.618 H1B C2B #23 H2B 5 1 5 0 106.421 108.836 -2.415 0.067 0.516 C3A O2A #24 C4A 22 6 22 3 63.472 58.680 4.792 0.118 0.242 C3A C4A #25 O2A 22 22 6 3 58.188 60.711 -2.523 0.029 0.205 C3A C4A #25 H4A 22 22 5 0 118.314 117.875 0.439 0.002 0.583 C3A C4A #25 H5A 22 22 5 0 120.101 117.875 2.226 0.062 0.583 O2A C4A #25 H4A 6 22 5 0 117.301 117.836 -0.535 0.004 0.683 O2A C4A #25 H5A 6 22 5 0 117.795 117.836 -0.041 0.000 0.683 H4A C4A #25 H5A 5 22 5 0 114.021 114.938 -0.917 0.004 0.242 C2B C3B #27 O2B 1 22 6 0 116.772 113.545 3.227 0.263 1.179 C2B C3B #27 C4B 1 22 22 0 123.240 118.246 4.994 0.460 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 58.337 60.711 -2.374 0.026 0.205 O2B C3B #27 H3B 6 22 5 0 118.106 117.836 0.270 0.001 0.683 C4B C3B #27 H3B 22 22 5 0 117.876 117.875 0.001 0.000 0.583 C3B O2B #32 C4B 22 6 22 3 63.471 58.680 4.791 0.118 0.242 C3B C4B #33 O2B 22 22 6 3 58.192 60.711 -2.519 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 0 120.093 117.875 2.218 0.062 0.583 O2B C4B #33 H4B 6 22 5 0 117.312 117.836 -0.524 0.004 0.683 O2B C4B #33 H5B 6 22 5 0 117.791 117.836 -0.045 0.000 0.683 H4B C4B #33 H5B 5 22 5 0 114.018 114.938 -0.920 0.005 0.242 TOTAL ANGLE STRAIN ENERGY = 9.7794 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 5 63.472 4.792 0.001 0.003 0.300 C4 O2 #2 C3 22 6 22 5 63.472 4.792 0.003 0.012 0.300 C1 N1 #3 C2 3 10 1 0 118.417 -1.183 0.008 -0.008 0.340 C2 N1 #3 C1 1 10 3 0 118.417 -1.183 0.022 0.001 -0.021 C1 N1 #3 C1B 3 10 3 0 123.538 3.264 0.008 -0.015 -0.219 C1B N1 #3 C1 3 10 3 0 123.538 3.264 0.009 -0.016 -0.219 C2 N1 #3 C1B 1 10 3 0 118.045 -1.555 0.022 0.002 -0.021 C1B N1 #3 C2 3 10 1 0 118.045 -1.555 0.009 -0.012 0.340 O1 C1 #4 N1 7 3 10 0 121.615 -5.537 0.012 -0.130 0.771 N1 C1 #4 O1 10 3 7 0 121.615 -5.537 0.008 -0.041 0.353 O1 C1 #4 N1A 7 3 10 0 121.988 -5.164 0.012 -0.121 0.771 N1A C1 #4 O1 10 3 7 0 121.988 -5.164 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 0.034 1.050 N1 C2 #5 C3 10 1 22 0 113.727 4.465 0.022 0.074 0.300 C3 C2 #5 N1 22 1 10 0 113.727 4.465 0.022 0.074 0.300 N1 C2 #5 H1 10 1 5 0 109.202 1.556 0.022 0.023 0.261 H1 C2 #5 N1 5 1 10 0 109.202 1.556 0.003 0.001 0.043 N1 C2 #5 H2 10 1 5 0 110.294 2.648 0.022 0.038 0.261 H2 C2 #5 N1 5 1 10 0 110.294 2.648 0.003 0.001 0.043 C3 C2 #5 H1 22 1 5 0 108.368 -2.012 0.022 -0.030 0.267 H1 C2 #5 C3 5 1 22 0 108.368 -2.012 0.003 -0.001 0.055 C3 C2 #5 H2 22 1 5 0 108.560 -1.820 0.022 -0.027 0.267 H2 C2 #5 C3 5 1 22 0 108.560 -1.820 0.003 -0.001 0.055 H1 C2 #5 H2 5 1 5 0 106.416 -2.420 0.003 -0.002 0.115 H2 C2 #5 H1 5 1 5 0 106.416 -2.420 0.003 -0.002 0.115 O2 C3 #6 C2 6 22 1 0 116.776 3.231 0.001 0.002 0.300 C2 C3 #6 O2 1 22 6 0 116.776 3.231 0.022 0.053 0.300 O2 C3 #6 C4 6 22 22 5 58.339 -2.372 0.001 -0.002 0.300 C4 C3 #6 O2 22 22 6 5 58.339 -2.372 0.011 -0.019 0.300 O2 C3 #6 H3 6 22 5 0 118.111 0.275 0.001 0.000 0.300 H3 C3 #6 O2 5 22 6 0 118.111 0.275 0.000 0.000 0.100 C2 C3 #6 C4 1 22 22 0 123.237 4.991 0.022 0.055 0.199 C4 C3 #6 C2 22 22 1 0 123.237 4.991 0.011 0.005 0.039 C2 C3 #6 H3 1 22 5 0 112.312 0.524 0.022 0.002 0.067 H3 C3 #6 C2 5 22 1 0 112.312 0.524 0.000 0.000 0.174 C4 C3 #6 H3 22 22 5 0 117.871 -0.004 0.011 0.000 0.108 H3 C3 #6 C4 5 22 22 0 117.871 -0.004 0.000 0.000 0.181 O2 C4 #7 C3 6 22 22 5 58.189 -2.522 0.003 -0.006 0.300 C3 C4 #7 O2 22 22 6 5 58.189 -2.522 0.011 -0.020 0.300 O2 C4 #7 H4 6 22 5 0 117.306 -0.530 0.003 -0.001 0.300 H4 C4 #7 O2 5 22 6 0 117.306 -0.530 0.001 0.000 0.100 O2 C4 #7 H5 6 22 5 0 117.790 -0.046 0.003 0.000 0.300 H5 C4 #7 O2 5 22 6 0 117.790 -0.046 0.000 0.000 0.100 C3 C4 #7 H4 22 22 5 0 118.322 0.447 0.011 0.001 0.108 H4 C4 #7 C3 5 22 22 0 118.322 0.447 0.001 0.000 0.181 C3 C4 #7 H5 22 22 5 0 120.091 2.216 0.011 0.006 0.108 H5 C4 #7 C3 5 22 22 0 120.091 2.216 0.000 0.000 0.181 H4 C4 #7 H5 5 22 5 0 114.022 -0.916 0.001 -0.001 0.254 H5 C4 #7 H4 5 22 5 0 114.022 -0.916 0.000 0.000 0.254 C1 N1A #13 C1A 3 10 3 0 123.545 3.271 0.009 -0.016 -0.219 C1A N1A #13 C1 3 10 3 0 123.545 3.271 0.008 -0.015 -0.219 C1 N1A #13 C2A 3 10 1 0 118.045 -1.555 0.009 -0.012 0.340 C2A N1A #13 C1 1 10 3 0 118.045 -1.555 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 0 121.982 -5.170 0.009 -0.041 0.353 O1B C1B #14 N1 7 3 10 0 121.982 -5.170 0.012 -0.122 0.771 N1 C1B #14 N1B 10 3 10 0 116.384 1.461 0.009 0.035 1.050 N1B C1B #14 N1 10 3 10 0 116.384 1.461 0.008 0.032 1.050 O1B C1B #14 N1B 7 3 10 0 121.620 -5.532 0.012 -0.130 0.771 N1B C1B #14 O1B 10 3 7 0 121.620 -5.532 0.008 -0.040 0.353 N1A C1A #15 N1B 10 3 10 0 116.380 1.457 0.008 0.032 1.050 N1B C1A #15 N1A 10 3 10 0 116.380 1.457 0.009 0.034 1.050 N1A C1A #15 O1A 10 3 7 0 121.618 -5.534 0.008 -0.041 0.353 O1A C1A #15 N1A 7 3 10 0 121.618 -5.534 0.012 -0.130 0.771 N1B C1A #15 O1A 10 3 7 0 121.989 -5.163 0.009 -0.041 0.353 O1A C1A #15 N1B 7 3 10 0 121.989 -5.163 0.012 -0.122 0.771 N1A C2A #16 C3A 10 1 22 0 113.728 4.466 0.022 0.075 0.300 C3A C2A #16 N1A 22 1 10 0 113.728 4.466 0.022 0.074 0.300 N1A C2A #16 H1A 10 1 5 0 109.197 1.551 0.022 0.023 0.261 H1A C2A #16 N1A 5 1 10 0 109.197 1.551 0.003 0.001 0.043 N1A C2A #16 H2A 10 1 5 0 110.295 2.649 0.022 0.038 0.261 H2A C2A #16 N1A 5 1 10 0 110.295 2.649 0.003 0.001 0.043 C3A C2A #16 H1A 22 1 5 0 108.364 -2.016 0.022 -0.030 0.267 H1A C2A #16 C3A 5 1 22 0 108.364 -2.016 0.003 -0.001 0.055 C3A C2A #16 H2A 22 1 5 0 108.564 -1.816 0.022 -0.027 0.267 H2A C2A #16 C3A 5 1 22 0 108.564 -1.816 0.003 -0.001 0.055 H1A C2A #16 H2A 5 1 5 0 106.419 -2.417 0.003 -0.002 0.115 H2A C2A #16 H1A 5 1 5 0 106.419 -2.417 0.003 -0.002 0.115 C1B N1B #18 C1A 3 10 3 0 123.543 3.269 0.008 -0.015 -0.219 C1A N1B #18 C1B 3 10 3 0 123.543 3.269 0.009 -0.016 -0.219 C1B N1B #18 C2B 3 10 1 0 118.414 -1.186 0.008 -0.008 0.340 C2B N1B #18 C1B 1 10 3 0 118.414 -1.186 0.022 0.001 -0.021 C1A N1B #18 C2B 3 10 1 0 118.042 -1.558 0.009 -0.012 0.340 C2B N1B #18 C1A 1 10 3 0 118.042 -1.558 0.022 0.002 -0.021 C2A C3A #20 O2A 1 22 6 0 116.777 3.232 0.022 0.054 0.300 O2A C3A #20 C2A 6 22 1 0 116.777 3.232 0.001 0.002 0.300 C2A C3A #20 C4A 1 22 22 0 123.233 4.987 0.022 0.055 0.199 C4A C3A #20 C2A 22 22 1 0 123.233 4.987 0.011 0.005 0.039 C2A C3A #20 H3A 1 22 5 0 112.314 0.526 0.022 0.002 0.067 H3A C3A #20 C2A 5 22 1 0 112.314 0.526 0.001 0.000 0.174 O2A C3A #20 C4A 6 22 22 5 58.340 -2.371 0.001 -0.001 0.300 C4A C3A #20 O2A 22 22 6 5 58.340 -2.371 0.011 -0.019 0.300 O2A C3A #20 H3A 6 22 5 0 118.109 0.273 0.001 0.000 0.300 H3A C3A #20 O2A 5 22 6 0 118.109 0.273 0.001 0.000 0.100 C4A C3A #20 H3A 22 22 5 0 117.873 -0.002 0.011 0.000 0.108 H3A C3A #20 C4A 5 22 22 0 117.873 -0.002 0.001 0.000 0.181 N1B C2B #23 C3B 10 1 22 0 113.727 4.465 0.022 0.075 0.300 C3B C2B #23 N1B 22 1 10 0 113.727 4.465 0.022 0.074 0.300 N1B C2B #23 H1B 10 1 5 0 109.198 1.552 0.022 0.023 0.261 H1B C2B #23 N1B 5 1 10 0 109.198 1.552 0.003 0.001 0.043 N1B C2B #23 H2B 10 1 5 0 110.292 2.646 0.022 0.038 0.261 H2B C2B #23 N1B 5 1 10 0 110.292 2.646 0.003 0.001 0.043 C3B C2B #23 H1B 22 1 5 0 108.371 -2.009 0.022 -0.030 0.267 H1B C2B #23 C3B 5 1 22 0 108.371 -2.009 0.003 -0.001 0.055 C3B C2B #23 H2B 22 1 5 0 108.558 -1.822 0.022 -0.027 0.267 H2B C2B #23 C3B 5 1 22 0 108.558 -1.822 0.003 -0.001 0.055 H1B C2B #23 H2B 5 1 5 0 106.421 -2.415 0.003 -0.002 0.115 H2B C2B #23 H1B 5 1 5 0 106.421 -2.415 0.003 -0.002 0.115 C3A O2A #24 C4A 22 6 22 5 63.472 4.792 0.001 0.003 0.300 C4A O2A #24 C3A 22 6 22 5 63.472 4.792 0.003 0.011 0.300 C3A C4A #25 O2A 22 22 6 5 58.188 -2.523 0.011 -0.020 0.300 O2A C4A #25 C3A 6 22 22 5 58.188 -2.523 0.003 -0.006 0.300 C3A C4A #25 H4A 22 22 5 0 118.314 0.439 0.011 0.001 0.108 H4A C4A #25 C3A 5 22 22 0 118.314 0.439 0.001 0.000 0.181 C3A C4A #25 H5A 22 22 5 0 120.101 2.226 0.011 0.006 0.108 H5A C4A #25 C3A 5 22 22 0 120.101 2.226 0.000 0.000 0.181 O2A C4A #25 H4A 6 22 5 0 117.301 -0.535 0.003 -0.001 0.300 H4A C4A #25 O2A 5 22 6 0 117.301 -0.535 0.001 0.000 0.100 O2A C4A #25 H5A 6 22 5 0 117.795 -0.041 0.003 0.000 0.300 H5A C4A #25 O2A 5 22 6 0 117.795 -0.041 0.000 0.000 0.100 H4A C4A #25 H5A 5 22 5 0 114.021 -0.917 0.001 -0.001 0.254 H5A C4A #25 H4A 5 22 5 0 114.021 -0.917 0.000 0.000 0.254 C2B C3B #27 O2B 1 22 6 0 116.772 3.227 0.022 0.053 0.300 O2B C3B #27 C2B 6 22 1 0 116.772 3.227 0.001 0.002 0.300 C2B C3B #27 C4B 1 22 22 0 123.240 4.994 0.022 0.055 0.199 C4B C3B #27 C2B 22 22 1 0 123.240 4.994 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 58.337 -2.374 0.001 -0.002 0.300 C4B C3B #27 O2B 22 22 6 5 58.337 -2.374 0.011 -0.019 0.300 O2B C3B #27 H3B 6 22 5 0 118.106 0.270 0.001 0.000 0.300 H3B C3B #27 O2B 5 22 6 0 118.106 0.270 0.001 0.000 0.100 C4B C3B #27 H3B 22 22 5 0 117.876 0.001 0.011 0.000 0.108 H3B C3B #27 C4B 5 22 22 0 117.876 0.001 0.001 0.000 0.181 C3B O2B #32 C4B 22 6 22 5 63.471 4.791 0.001 0.003 0.300 C4B O2B #32 C3B 22 6 22 5 63.471 4.791 0.003 0.011 0.300 C3B C4B #33 O2B 22 22 6 5 58.192 -2.519 0.011 -0.020 0.300 O2B C4B #33 C3B 6 22 22 5 58.192 -2.519 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 0 120.093 2.218 0.011 0.006 0.108 H5B C4B #33 C3B 5 22 22 0 120.093 2.218 0.000 0.000 0.181 O2B C4B #33 H4B 6 22 5 0 117.312 -0.524 0.003 -0.001 0.300 H4B C4B #33 O2B 5 22 6 0 117.312 -0.524 0.001 0.000 0.100 O2B C4B #33 H5B 6 22 5 0 117.791 -0.045 0.003 0.000 0.300 H5B C4B #33 O2B 5 22 6 0 117.791 -0.045 0.000 0.000 0.100 H4B C4B #33 H5B 5 22 5 0 114.018 -0.920 0.001 -0.001 0.254 H5B C4B #33 H4B 5 22 5 0 114.018 -0.920 0.000 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2256 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.134 0.000 0.015 C1 N1 C1B C2 #5 3 10 3 1 -0.141 0.000 0.015 C2 N1 C1B C1 #4 1 10 3 3 0.133 0.000 0.015 O1 C1 N1 N1A #13 7 3 10 10 1.182 0.003 0.113 O1 C1 N1A N1 #3 7 3 10 10 -1.187 0.003 0.113 N1 C1 N1A O1 #1 10 3 10 7 1.124 0.003 0.113 C1 N1A C1A C2A #16 3 10 3 1 0.135 0.000 0.015 C1 N1A C2A C1A #15 3 10 1 3 -0.127 0.000 0.015 C1A N1A C2A C1 #4 3 10 1 3 0.128 0.000 0.015 N1 C1B O1B N1B #18 10 3 7 10 1.198 0.004 0.113 N1 C1B N1B O1B #17 10 3 10 7 -1.134 0.003 0.113 O1B C1B N1B N1 #3 7 3 10 10 1.193 0.004 0.113 N1A C1A N1B O1A #19 10 3 10 7 1.139 0.003 0.113 N1A C1A O1A N1B #18 10 3 7 10 -1.198 0.004 0.113 N1B C1A O1A N1A #13 10 3 7 10 1.203 0.004 0.113 C1B N1B C1A C2B #23 3 10 3 1 -0.133 0.000 0.015 C1B N1B C2B C1A #15 3 10 1 3 0.126 0.000 0.015 C1A N1B C2B C1B #14 3 10 1 3 -0.125 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0308 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 5.038 -0.442 -0.491 6.218 0.000 O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -174.801 -0.006 0.733 -0.543 -0.163 O1 C1 #4 N1A #13 C1A 7 3 10 3 0 174.798 -0.006 0.733 -0.543 -0.163 O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.049 -0.442 -0.491 6.218 0.000 O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.617 0.168 0.000 0.000 0.236 O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.018 0.177 0.000 0.000 0.236 O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.793 0.150 0.000 0.000 0.236 O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.196 0.206 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.941 0.205 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.220 0.193 0.000 0.000 0.236 O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.464 0.211 0.000 0.000 0.236 N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.877 0.027 0.000 6.000 0.000 N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.276 0.025 0.000 6.000 0.000 N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.529 0.028 0.000 0.000 0.236 N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.654 0.045 0.000 0.000 0.236 N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.869 0.027 0.000 6.000 0.000 N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.282 0.025 0.000 6.000 0.000 C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.471 0.590 0.000 0.000 1.000 C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.359 0.243 -2.334 1.517 -0.065 C1 N1 #3 C2 #5 H2 3 10 1 5 0 -28.753 -1.874 -2.334 1.517 -0.065 C1 N1 #3 C1B #14 O1B 3 10 3 7 0 174.786 -0.006 0.733 -0.543 -0.163 C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.876 0.027 0.000 6.000 0.000 C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.869 0.027 0.000 6.000 0.000 C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -174.793 -0.006 0.733 -0.543 -0.163 C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.678 0.413 0.000 0.000 1.000 C1 N1A #13 C2A #16 H1A 3 10 1 5 0 34.483 -1.668 -2.334 1.517 -0.065 C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.091 0.178 -2.334 1.517 -0.065 C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.281 0.025 0.000 6.000 0.000 C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.054 -0.442 -0.491 6.218 0.000 C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.283 0.025 0.000 6.000 0.000 C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.211 0.212 0.000 0.000 0.217 C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.584 0.114 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.721 0.235 0.000 0.000 0.236 C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.943 0.196 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.878 0.202 0.000 0.000 0.217 C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.681 0.414 0.000 0.000 1.000 C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.053 0.193 0.000 0.000 0.217 C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.164 0.022 0.000 0.000 0.236 C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.647 0.042 0.000 0.000 0.236 H1 C2 #5 N1 #3 C1B 5 1 10 3 0 34.490 -1.667 -2.334 1.517 -0.065 H1 C2 #5 C3 #6 H3 5 1 22 5 0 41.019 0.054 0.000 0.000 0.236 H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.096 0.178 -2.334 1.517 -0.065 H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.169 0.031 0.000 0.000 0.236 H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.268 0.236 0.000 0.000 0.236 H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.595 0.139 0.000 0.000 0.236 N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.879 0.027 0.000 6.000 0.000 N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.866 0.027 0.000 6.000 0.000 N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.284 0.025 0.000 6.000 0.000 N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.612 0.168 0.000 0.000 0.236 N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.534 0.028 0.000 0.000 0.236 N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.651 0.045 0.000 0.000 0.236 C1B N1B #18 C1A #15 O1A 3 10 3 7 0 174.791 -0.006 0.733 -0.543 -0.163 C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.462 0.590 0.000 0.000 1.000 C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.367 0.243 -2.334 1.517 -0.065 C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -28.759 -1.874 -2.334 1.517 -0.065 C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.467 0.590 0.000 0.000 1.000 C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.372 0.243 -2.334 1.517 -0.065 C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -28.764 -1.873 -2.334 1.517 -0.065 C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -174.799 -0.006 0.733 -0.543 -0.163 C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.680 0.414 0.000 0.000 1.000 C1A N1B #18 C2B #23 H1B 3 10 1 5 0 34.490 -1.667 -2.334 1.517 -0.065 C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.099 0.178 -2.334 1.517 -0.065 C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.284 0.025 0.000 6.000 0.000 C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.053 -0.442 -0.491 6.218 0.000 C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.206 0.212 0.000 0.000 0.217 C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.224 0.193 0.000 0.000 0.236 C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.582 0.114 0.000 0.000 0.236 C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.719 0.235 0.000 0.000 0.236 O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.050 -0.442 -0.491 6.218 0.000 N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.621 0.168 0.000 0.000 0.236 N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.520 0.028 0.000 0.000 0.236 N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.646 0.045 0.000 0.000 0.236 O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.059 -0.442 -0.491 6.218 0.000 C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.934 0.196 0.000 0.000 0.217 C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.887 0.202 0.000 0.000 0.217 H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.014 0.177 0.000 0.000 0.236 H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.160 0.022 0.000 0.000 0.236 H1A C2A #16 C3A #20 H3A 5 1 22 5 0 41.025 0.054 0.000 0.000 0.236 H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.794 0.150 0.000 0.000 0.236 H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.648 0.042 0.000 0.000 0.236 H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.167 0.031 0.000 0.000 0.236 C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.216 0.212 0.000 0.000 0.217 C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.212 0.193 0.000 0.000 0.236 C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.581 0.114 0.000 0.000 0.236 C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.731 0.235 0.000 0.000 0.236 O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.194 0.206 0.000 0.000 0.236 O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.943 0.205 0.000 0.000 0.236 O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.461 0.211 0.000 0.000 0.236 C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.056 0.193 0.000 0.000 0.217 H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.267 0.236 0.000 0.000 0.236 H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236 C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.936 0.196 0.000 0.000 0.217 C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.881 0.202 0.000 0.000 0.217 H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.010 0.177 0.000 0.000 0.236 H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.152 0.022 0.000 0.000 0.236 H1B C2B #23 C3B #27 H3B 5 1 22 5 0 41.014 0.054 0.000 0.000 0.236 H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.795 0.150 0.000 0.000 0.236 H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.653 0.042 0.000 0.000 0.236 H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.181 0.031 0.000 0.000 0.236 O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.207 0.207 0.000 0.000 0.236 O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.943 0.205 0.000 0.000 0.236 O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.454 0.211 0.000 0.000 0.236 C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.060 0.193 0.000 0.000 0.217 H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.248 0.236 0.000 0.000 0.236 H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.603 0.139 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 0.4644 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -199.553 30.821 77.195 -46.374 -226.178 -4.196 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 4.038 -0.050 0.013 -0.063 13.705 3.526 0.076 N1 #3 O2 #2 2.781 1.248 2.221 -0.972 10.941 3.742 0.071 C1 #4 O2 #2 3.570 -0.054 0.147 -0.201 -18.735 3.799 0.067 C2 #5 O1 #1 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067 C3 #6 O1 #1 3.488 -0.042 0.178 -0.220 2.515 3.776 0.066 C3 #6 C1 #4 3.310 0.192 0.644 -0.452 -2.404 3.984 0.068 C4 #7 O1 #1 3.449 -0.033 0.204 -0.237 2.813 3.776 0.066 C4 #7 N1 #3 3.094 0.558 1.225 -0.666 1.731 3.938 0.070 C4 #7 C1 #4 3.423 0.074 0.438 -0.364 -3.431 3.984 0.068 H1 #8 O2 #2 3.068 -0.022 0.097 -0.119 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 3.523 -0.027 0.041 -0.067 0.000 3.633 0.027 H2 #9 O1 #1 2.366 0.914 1.513 -0.598 0.000 3.280 0.036 H2 #9 O2 #2 3.337 -0.035 0.034 -0.069 0.000 3.325 0.035 H2 #9 C1 #4 2.561 0.900 1.425 -0.525 0.000 3.633 0.027 H2 #9 C4 #7 3.041 0.065 0.239 -0.174 0.000 3.633 0.027 H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3 #10 H1 #8 2.371 0.133 0.319 -0.186 0.000 2.970 0.022 H3 #10 H2 #9 2.577 0.016 0.124 -0.109 0.000 2.970 0.022 H4 #11 C2 #5 3.563 -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 2.741 0.089 0.322 -0.232 -6.782 3.280 0.036 H5 #12 N1 #3 2.944 0.095 0.301 -0.206 -4.660 3.563 0.030 H5 #12 C1 #4 2.828 0.254 0.533 -0.279 7.962 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 3.116 -0.020 0.012 -0.031 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 4.471 -0.047 0.013 -0.061 1.450 3.938 0.070 N1A #13 C4 #7 4.401 -0.051 0.016 -0.067 1.630 3.938 0.070 N1A #13 H5 #12 3.690 -0.028 0.019 -0.047 -3.730 3.563 0.030 C1B #14 O1 #1 3.548 -0.053 0.144 -0.197 -27.225 3.776 0.066 C1B #14 O2 #2 3.121 0.243 0.724 -0.482 -21.389 3.799 0.067 C1B #14 C3 #6 3.245 0.290 0.804 -0.514 -2.451 3.984 0.068 C1B #14 C4 #7 3.927 -0.068 0.081 -0.149 -2.996 3.984 0.068 C1B #14 H1 #8 2.561 0.899 1.424 -0.525 0.000 3.633 0.027 C1B #14 H2 #9 3.302 -0.012 0.091 -0.102 0.000 3.633 0.027 C1B #14 H5 #12 3.913 -0.023 0.010 -0.034 5.781 3.633 0.027 C1B #14 N1A #13 2.753 2.496 3.901 -1.405 -25.751 3.938 0.070 C1A #15 O1 #1 3.550 -0.053 0.143 -0.196 -27.205 3.776 0.066 C1A #15 N1 #3 2.754 2.495 3.900 -1.404 -25.751 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 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067 C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.097 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 3.270 -0.052 0.197 -0.249 16.878 3.526 0.076 O1B #17 C1 #4 3.550 -0.053 0.143 -0.196 -27.205 3.776 0.066 O1B #17 C2 #5 2.730 1.492 2.524 -1.032 -20.178 3.747 0.067 O1B #17 C3 #6 3.378 -0.009 0.263 -0.271 2.595 3.776 0.066 O1B #17 C4 #7 4.347 -0.042 0.010 -0.052 2.239 3.776 0.066 O1B #17 H1 #8 2.393 0.799 1.355 -0.556 0.000 3.280 0.036 O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.699 3.717 0.070 O1B #17 C1A #15 3.548 -0.053 0.144 -0.197 -27.225 3.776 0.066 N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.699 3.717 0.070 N1B #18 O2 #2 4.047 -0.059 0.026 -0.085 10.080 3.742 0.071 N1B #18 C1 #4 2.753 2.496 3.901 -1.405 -25.751 3.938 0.070 N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.097 3.914 0.070 N1B #18 C3 #6 4.424 -0.050 0.015 -0.065 1.465 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 19.698 3.717 0.070 O1A #19 C1 #4 3.548 -0.053 0.144 -0.197 -27.225 3.776 0.066 O1A #19 C1B #14 3.551 -0.053 0.143 -0.196 -27.205 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 3.378 -0.009 0.263 -0.271 2.595 3.776 0.066 C3A #20 N1 #3 4.424 -0.050 0.015 -0.065 1.465 3.938 0.070 C3A #20 C1 #4 3.245 0.290 0.804 -0.514 -2.451 3.984 0.068 C3A #20 C1A #15 3.310 0.192 0.644 -0.452 -2.404 3.984 0.068 C3A #20 N1B #18 4.471 -0.047 0.013 -0.061 1.450 3.938 0.070 C3A #20 O1A #19 3.488 -0.042 0.178 -0.220 2.515 3.776 0.066 H1A #21 O1 #1 2.393 0.799 1.356 -0.556 0.000 3.280 0.036 H1A #21 C1 #4 2.561 0.900 1.425 -0.525 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 3.302 -0.012 0.091 -0.102 0.000 3.633 0.027 H2A #22 C1A #15 2.561 0.900 1.425 -0.525 0.000 3.633 0.027 H2A #22 O1A #19 2.366 0.915 1.513 -0.598 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 -11.097 3.914 0.070 C2B #23 O1B #17 2.730 1.491 2.523 -1.032 -20.176 3.747 0.067 C2B #23 O1A #19 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067 O2A #24 O1 #1 3.270 -0.052 0.197 -0.249 16.878 3.526 0.076 O2A #24 N1 #3 4.047 -0.059 0.026 -0.085 10.080 3.742 0.071 O2A #24 C1 #4 3.121 0.243 0.724 -0.482 -21.389 3.799 0.067 O2A #24 C4 #7 3.952 -0.063 0.040 -0.104 1.277 3.799 0.067 O2A #24 H5 #12 2.958 0.000 0.151 -0.151 -3.268 3.325 0.035 O2A #24 N1A #13 2.781 1.248 2.220 -0.972 10.940 3.742 0.071 O2A #24 C1A #15 3.570 -0.054 0.147 -0.201 -18.735 3.799 0.067 O2A #24 O1A #19 4.038 -0.050 0.013 -0.063 13.705 3.526 0.076 O2A #24 H1A #21 3.068 -0.022 0.097 -0.119 0.000 3.325 0.035 O2A #24 H2A #22 3.337 -0.035 0.034 -0.069 0.000 3.325 0.035 C4A #25 O1 #1 4.347 -0.042 0.010 -0.052 2.239 3.776 0.066 C4A #25 C1 #4 3.927 -0.068 0.081 -0.149 -2.996 3.984 0.068 C4A #25 N1A #13 3.094 0.558 1.225 -0.666 1.731 3.938 0.070 C4A #25 C1A #15 3.423 0.074 0.438 -0.364 -3.431 3.984 0.068 C4A #25 N1B #18 4.401 -0.051 0.016 -0.067 1.630 3.938 0.070 C4A #25 O1A #19 3.449 -0.033 0.204 -0.237 2.813 3.776 0.066 C4A #25 H1A #21 3.523 -0.027 0.041 -0.067 0.000 3.633 0.027 C4A #25 H2A #22 3.041 0.065 0.239 -0.174 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 2.371 0.133 0.319 -0.186 0.000 2.970 0.022 H3A #26 H2A #22 2.577 0.016 0.124 -0.109 0.000 2.970 0.022 C3B #27 N1 #3 4.471 -0.047 0.013 -0.061 1.450 3.938 0.070 C3B #27 N1A #13 4.424 -0.050 0.015 -0.065 1.465 3.938 0.070 C3B #27 C1B #14 3.310 0.192 0.644 -0.452 -2.404 3.984 0.068 C3B #27 C1A #15 3.245 0.290 0.804 -0.514 -2.451 3.984 0.068 C3B #27 O1B #17 3.488 -0.042 0.178 -0.220 2.515 3.776 0.066 C3B #27 O1A #19 3.378 -0.009 0.263 -0.271 2.595 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 2.561 0.900 1.425 -0.525 0.000 3.633 0.027 H1B #28 O1A #19 2.393 0.799 1.355 -0.556 0.000 3.280 0.036 H2B #29 C1B #14 2.561 0.900 1.425 -0.525 0.000 3.633 0.027 H2B #29 C1A #15 3.302 -0.012 0.091 -0.102 0.000 3.633 0.027 H2B #29 O1B #17 2.366 0.914 1.512 -0.598 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 3.913 -0.023 0.010 -0.034 5.781 3.633 0.027 H5A #31 N1A #13 2.944 0.095 0.301 -0.206 -4.660 3.563 0.030 H5A #31 C1A #15 2.828 0.254 0.533 -0.279 7.962 3.633 0.027 H5A #31 C2A #16 2.895 0.151 0.382 -0.231 3.341 3.599 0.028 H5A #31 N1B #18 3.690 -0.028 0.019 -0.047 -3.730 3.563 0.030 H5A #31 O1A #19 2.741 0.089 0.321 -0.232 -6.781 3.280 0.036 H5A #31 H2A #22 3.116 -0.020 0.012 -0.031 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 4.047 -0.059 0.026 -0.085 10.080 3.742 0.071 O2B #32 C1B #14 3.570 -0.054 0.147 -0.201 -18.735 3.799 0.067 O2B #32 C1A #15 3.121 0.243 0.725 -0.482 -21.389 3.799 0.067 O2B #32 O1B #17 4.038 -0.050 0.013 -0.063 13.705 3.526 0.076 O2B #32 N1B #18 2.781 1.248 2.220 -0.972 10.941 3.742 0.071 O2B #32 O1A #19 3.270 -0.052 0.197 -0.249 16.877 3.526 0.076 O2B #32 C4A #25 3.952 -0.063 0.040 -0.104 1.277 3.799 0.067 O2B #32 H1B #28 3.068 -0.022 0.097 -0.119 0.000 3.325 0.035 O2B #32 H2B #29 3.337 -0.035 0.034 -0.069 0.000 3.325 0.035 O2B #32 H5A #31 2.958 0.000 0.151 -0.151 -3.268 3.325 0.035 C4B #33 O2 #2 3.952 -0.063 0.040 -0.104 1.277 3.799 0.067 C4B #33 N1 #3 4.401 -0.051 0.016 -0.067 1.630 3.938 0.070 C4B #33 C1B #14 3.423 0.074 0.438 -0.364 -3.431 3.984 0.068 C4B #33 C1A #15 3.927 -0.068 0.081 -0.149 -2.996 3.984 0.068 C4B #33 O1B #17 3.449 -0.033 0.204 -0.237 2.813 3.776 0.066 C4B #33 N1B #18 3.094 0.558 1.225 -0.666 1.730 3.938 0.070 C4B #33 O1A #19 4.347 -0.042 0.010 -0.052 2.239 3.776 0.066 C4B #33 H1B #28 3.523 -0.027 0.041 -0.067 0.000 3.633 0.027 C4B #33 H2B #29 3.042 0.065 0.239 -0.174 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 2.371 0.133 0.319 -0.186 0.000 2.970 0.022 H3B #34 H2B #29 2.577 0.016 0.124 -0.109 0.000 2.970 0.022 H4B #35 C2B #23 3.563 -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 2.958 0.000 0.151 -0.151 -3.268 3.325 0.035 H5B #36 N1 #3 3.690 -0.028 0.019 -0.047 -3.730 3.563 0.030 H5B #36 C1B #14 2.828 0.254 0.533 -0.279 7.962 3.633 0.027 H5B #36 C1A #15 3.913 -0.023 0.010 -0.034 5.781 3.633 0.027 H5B #36 O1B #17 2.741 0.089 0.321 -0.232 -6.781 3.280 0.036 H5B #36 N1B #18 2.944 0.095 0.301 -0.206 -4.660 3.563 0.030 H5B #36 C2B #23 2.895 0.151 0.382 -0.231 3.341 3.599 0.028 H5B #36 H2B #29 3.116 -0.020 0.012 -0.031 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: CIZFIA : 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 9909908391 MOL halgren O E = -18.8413 G = 4.99E-07 MMFF94S 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) -18.84123 Bond Stretching 1.81665 Angle Bending 7.41390 Out-of-Plane Bending 0.04511 Stretch-Bend -0.07343 Bond Torsion Rotatable Bonds -2.85622 Ring Bonds 9.81476 Total Torsion 6.95854 Nonbonded vdW Repulsion 49.28187 vdW Attraction -28.94345 Net vdW 20.33842 Electrostatic -55.34042 RMS gradient = 3.45E-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 0.010 8.770 S1 #1 N6 #5 17 10 0 1.686 1.661 0.025 0.172 3.930 S1 #1 C2 #6 17 1 0 1.852 1.813 0.039 0.283 2.841 O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.056 5.801 O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.099 5.047 O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.042 12.950 N6 #5 C5 #9 10 1 0 1.455 1.436 0.019 0.117 4.664 N6 #5 C7 #10 10 3 0 1.384 1.369 0.015 0.088 5.829 C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.244 4.539 C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.074 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 0.094 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 0.356 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 1.521 1.508 0.013 0.053 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 0.004 4.258 C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.059 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 0.002 4.766 C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.001 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 = 1.8166 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 109.067 110.549 -1.482 0.074 1.525 O12 S1 #1 C2 7 17 1 0 105.190 107.104 -1.914 0.115 1.408 N6 S1 #1 C2 10 17 1 0 95.256 94.839 0.417 0.006 1.547 C7 O8 #2 C9 3 6 1 0 120.631 108.055 12.576 2.919 0.923 S1 N6 #5 C5 17 10 1 0 120.272 122.388 -2.116 0.101 1.014 S1 N6 #5 C7 17 10 3 0 115.014 116.612 -1.598 0.064 1.132 C5 N6 #5 C7 1 10 3 0 124.480 119.600 4.880 0.414 0.821 S1 C2 #6 C3 17 1 2 0 111.956 109.434 2.522 0.148 1.077 S1 C2 #6 C11 17 1 1 0 110.156 108.578 1.578 0.059 1.089 S1 C2 #6 H2 17 1 5 0 104.955 107.944 -2.989 0.127 0.634 C3 C2 #6 C11 2 1 1 0 111.816 109.445 2.371 0.089 0.736 C3 C2 #6 H2 2 1 5 0 108.602 110.292 -1.690 0.040 0.632 C11 C2 #6 H2 1 1 5 0 109.081 110.549 -1.468 0.030 0.636 C2 C3 #7 C4 1 2 2 0 125.151 122.141 3.010 0.131 0.672 C2 C3 #7 H3 1 2 5 0 115.917 120.108 -4.191 0.177 0.446 C4 C3 #7 H3 2 2 5 0 118.881 121.004 -2.123 0.054 0.535 C3 C4 #8 C5 2 2 1 0 125.750 122.141 3.609 0.187 0.672 C3 C4 #8 H4 2 2 5 0 118.120 121.004 -2.884 0.099 0.535 C5 C4 #8 H4 1 2 5 0 116.128 120.108 -3.980 0.159 0.446 N6 C5 #9 C4 10 1 2 0 110.813 107.963 2.850 0.203 1.160 N6 C5 #9 C10 10 1 1 0 111.485 109.960 1.525 0.053 1.050 N6 C5 #9 H5 10 1 5 0 107.225 107.646 -0.421 0.003 0.740 C4 C5 #9 C10 2 1 1 0 109.256 109.445 -0.189 0.001 0.736 C4 C5 #9 H5 2 1 5 0 108.725 110.292 -1.567 0.034 0.632 C10 C5 #9 H5 1 1 5 0 109.269 110.549 -1.280 0.023 0.636 O8 C7 #10 O13 6 3 7 0 118.824 124.425 -5.601 0.825 1.155 O8 C7 #10 N6 6 3 10 0 116.883 112.187 4.696 0.657 1.405 O13 C7 #10 N6 7 3 10 0 124.272 127.152 -2.880 0.168 0.907 O8 C9 #11 C10 6 1 1 0 108.957 108.133 0.824 0.015 0.992 O8 C9 #11 C14 6 1 1 0 107.648 108.133 -0.485 0.005 0.992 O8 C9 #11 H9 6 1 5 0 108.267 108.577 -0.310 0.002 0.781 C10 C9 #11 C14 1 1 1 0 111.479 109.608 1.871 0.064 0.851 C10 C9 #11 H9 1 1 5 0 111.567 110.549 1.018 0.014 0.636 C14 C9 #11 H9 1 1 5 0 108.793 110.549 -1.756 0.043 0.636 C5 C10 #12 C9 1 1 1 0 107.023 109.608 -2.585 0.127 0.851 C5 C10 #12 H101 1 1 5 0 110.806 110.549 0.257 0.001 0.636 C5 C10 #12 H102 1 1 5 0 110.169 110.549 -0.380 0.002 0.636 C9 C10 #12 H101 1 1 5 0 111.302 110.549 0.753 0.008 0.636 C9 C10 #12 H102 1 1 5 0 109.772 110.549 -0.777 0.008 0.636 H101 C10 #12 H102 5 1 5 0 107.782 108.836 -1.054 0.013 0.516 C2 C11 #13 H111 1 1 5 0 111.975 110.549 1.426 0.028 0.636 C2 C11 #13 H112 1 1 5 0 110.801 110.549 0.252 0.001 0.636 C2 C11 #13 H113 1 1 5 0 110.987 110.549 0.438 0.003 0.636 H111 C11 #13 H112 5 1 5 0 107.657 108.836 -1.179 0.016 0.516 H111 C11 #13 H113 5 1 5 0 107.525 108.836 -1.311 0.020 0.516 H112 C11 #13 H113 5 1 5 0 107.708 108.836 -1.128 0.014 0.516 C9 C14 #14 H141 1 1 5 0 111.319 110.549 0.770 0.008 0.636 C9 C14 #14 H142 1 1 5 0 110.354 110.549 -0.195 0.001 0.636 C9 C14 #14 H143 1 1 5 0 111.067 110.549 0.518 0.004 0.636 H141 C14 #14 H142 5 1 5 0 108.590 108.836 -0.246 0.001 0.516 H141 C14 #14 H143 5 1 5 0 108.754 108.836 -0.082 0.000 0.516 H142 C14 #14 H143 5 1 5 0 106.607 108.836 -2.229 0.057 0.516 TOTAL ANGLE STRAIN ENERGY = 7.4139 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 109.067 -1.482 0.004 -0.004 0.300 N6 S1 #1 O12 10 17 7 0 109.067 -1.482 0.025 -0.028 0.300 O12 S1 #1 C2 7 17 1 0 105.190 -1.914 0.004 -0.006 0.300 C2 S1 #1 O12 1 17 7 0 105.190 -1.914 0.039 -0.056 0.300 N6 S1 #1 C2 10 17 1 0 95.256 0.417 0.025 0.008 0.300 C2 S1 #1 N6 1 17 10 0 95.256 0.417 0.039 0.012 0.300 C7 O8 #2 C9 3 6 1 0 120.631 12.576 0.012 0.094 0.252 C9 O8 #2 C7 1 6 3 0 120.631 12.576 0.017 -0.081 -0.153 S1 N6 #5 C5 17 10 1 0 120.272 -2.116 0.025 -0.067 0.500 C5 N6 #5 S1 1 10 17 0 120.272 -2.116 0.019 -0.030 0.300 S1 N6 #5 C7 17 10 3 0 115.014 -1.598 0.025 -0.051 0.500 C7 N6 #5 S1 3 10 17 0 115.014 -1.598 0.015 -0.018 0.300 C5 N6 #5 C7 1 10 3 0 124.480 4.880 0.019 -0.005 -0.021 C7 N6 #5 C5 3 10 1 0 124.480 4.880 0.015 0.061 0.340 S1 C2 #6 C3 17 1 2 0 111.956 2.522 0.039 0.123 0.500 C3 C2 #6 S1 2 1 17 0 111.956 2.522 0.028 0.053 0.300 S1 C2 #6 C11 17 1 1 0 110.156 1.578 0.039 0.077 0.500 C11 C2 #6 S1 1 1 17 0 110.156 1.578 0.016 0.019 0.300 S1 C2 #6 H2 17 1 5 0 104.955 -2.989 0.039 -0.102 0.350 H2 C2 #6 S1 5 1 17 0 104.955 -2.989 0.003 -0.001 0.050 C3 C2 #6 C11 2 1 1 0 111.816 2.371 0.028 0.033 0.197 C11 C2 #6 C3 1 1 2 0 111.816 2.371 0.016 0.013 0.136 C3 C2 #6 H2 2 1 5 0 108.602 -1.690 0.028 -0.028 0.234 H2 C2 #6 C3 5 1 2 0 108.602 -1.690 0.003 -0.001 0.088 C11 C2 #6 H2 1 1 5 0 109.081 -1.468 0.016 -0.013 0.227 H2 C2 #6 C11 5 1 1 0 109.081 -1.468 0.003 -0.001 0.070 C2 C3 #7 C4 1 2 2 0 125.151 3.010 0.028 0.043 0.203 C4 C3 #7 C2 2 2 1 0 125.151 3.010 0.012 0.019 0.207 C2 C3 #7 H3 1 2 5 0 115.917 -4.191 0.028 -0.064 0.215 H3 C3 #7 C2 5 2 1 0 115.917 -4.191 0.005 -0.007 0.128 C4 C3 #7 H3 2 2 5 0 118.881 -2.123 0.012 -0.013 0.207 H3 C3 #7 C4 5 2 2 0 118.881 -2.123 0.005 -0.004 0.157 C3 C4 #8 C5 2 2 1 0 125.750 3.609 0.012 0.022 0.207 C5 C4 #8 C3 1 2 2 0 125.750 3.609 0.034 0.063 0.203 C3 C4 #8 H4 2 2 5 0 118.120 -2.884 0.012 -0.018 0.207 H4 C4 #8 C3 5 2 2 0 118.120 -2.884 0.006 -0.007 0.157 C5 C4 #8 H4 1 2 5 0 116.128 -3.980 0.034 -0.073 0.215 H4 C4 #8 C5 5 2 1 0 116.128 -3.980 0.006 -0.007 0.128 N6 C5 #9 C4 10 1 2 0 110.813 2.850 0.019 0.041 0.300 C4 C5 #9 N6 2 1 10 0 110.813 2.850 0.034 0.073 0.300 N6 C5 #9 C10 10 1 1 0 111.485 1.525 0.019 0.025 0.338 C10 C5 #9 N6 1 1 10 0 111.485 1.525 0.013 0.010 0.187 N6 C5 #9 H5 10 1 5 0 107.225 -0.421 0.019 -0.005 0.261 H5 C5 #9 N6 5 1 10 0 107.225 -0.421 0.005 0.000 0.043 C4 C5 #9 C10 2 1 1 0 109.256 -0.189 0.034 -0.003 0.197 C10 C5 #9 C4 1 1 2 0 109.256 -0.189 0.013 -0.001 0.136 C4 C5 #9 H5 2 1 5 0 108.725 -1.567 0.034 -0.031 0.234 H5 C5 #9 C4 5 1 2 0 108.725 -1.567 0.005 -0.002 0.088 C10 C5 #9 H5 1 1 5 0 109.269 -1.280 0.013 -0.010 0.227 H5 C5 #9 C10 5 1 1 0 109.269 -1.280 0.005 -0.001 0.070 O8 C7 #10 O13 6 3 7 0 118.824 -5.601 0.012 -0.082 0.494 O13 C7 #10 O8 7 3 6 0 118.824 -5.601 0.007 -0.055 0.578 O8 C7 #10 N6 6 3 10 0 116.883 4.696 0.012 0.042 0.300 N6 C7 #10 O8 10 3 6 0 116.883 4.696 0.015 0.052 0.300 O13 C7 #10 N6 7 3 10 0 124.272 -2.880 0.007 -0.038 0.771 N6 C7 #10 O13 10 3 7 0 124.272 -2.880 0.015 -0.037 0.353 O8 C9 #11 C10 6 1 1 0 108.957 0.824 0.017 0.015 0.417 C10 C9 #11 O8 1 1 6 0 108.957 0.824 0.004 0.001 0.173 O8 C9 #11 C14 6 1 1 0 107.648 -0.485 0.017 -0.009 0.417 C14 C9 #11 O8 1 1 6 0 107.648 -0.485 0.014 -0.003 0.173 O8 C9 #11 H9 6 1 5 0 108.267 -0.310 0.017 -0.006 0.436 H9 C9 #11 O8 5 1 6 0 108.267 -0.310 0.004 0.000 0.013 C10 C9 #11 C14 1 1 1 0 111.479 1.871 0.004 0.004 0.206 C14 C9 #11 C10 1 1 1 0 111.479 1.871 0.014 0.014 0.206 C10 C9 #11 H9 1 1 5 0 111.567 1.018 0.004 0.002 0.227 H9 C9 #11 C10 5 1 1 0 111.567 1.018 0.004 0.001 0.070 C14 C9 #11 H9 1 1 5 0 108.793 -1.756 0.014 -0.014 0.227 H9 C9 #11 C14 5 1 1 0 108.793 -1.756 0.004 -0.001 0.070 C5 C10 #12 C9 1 1 1 0 107.023 -2.585 0.013 -0.018 0.206 C9 C10 #12 C5 1 1 1 0 107.023 -2.585 0.004 -0.005 0.206 C5 C10 #12 H101 1 1 5 0 110.806 0.257 0.013 0.002 0.227 H101 C10 #12 C5 5 1 1 0 110.806 0.257 0.003 0.000 0.070 C5 C10 #12 H102 1 1 5 0 110.169 -0.380 0.013 -0.003 0.227 H102 C10 #12 C5 5 1 1 0 110.169 -0.380 0.006 0.000 0.070 C9 C10 #12 H101 1 1 5 0 111.302 0.753 0.004 0.002 0.227 H101 C10 #12 C9 5 1 1 0 111.302 0.753 0.003 0.000 0.070 C9 C10 #12 H102 1 1 5 0 109.772 -0.777 0.004 -0.002 0.227 H102 C10 #12 C9 5 1 1 0 109.772 -0.777 0.006 -0.001 0.070 H101 C10 #12 H102 5 1 5 0 107.782 -1.054 0.003 -0.001 0.115 H102 C10 #12 H101 5 1 5 0 107.782 -1.054 0.006 -0.002 0.115 C2 C11 #13 H111 1 1 5 0 111.975 1.426 0.016 0.013 0.227 H111 C11 #13 C2 5 1 1 0 111.975 1.426 0.003 0.001 0.070 C2 C11 #13 H112 1 1 5 0 110.801 0.252 0.016 0.002 0.227 H112 C11 #13 C2 5 1 1 0 110.801 0.252 0.003 0.000 0.070 C2 C11 #13 H113 1 1 5 0 110.987 0.438 0.016 0.004 0.227 H113 C11 #13 C2 5 1 1 0 110.987 0.438 0.003 0.000 0.070 H111 C11 #13 H112 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115 H112 C11 #13 H111 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115 H111 C11 #13 H113 5 1 5 0 107.525 -1.311 0.003 -0.001 0.115 H113 C11 #13 H111 5 1 5 0 107.525 -1.311 0.003 -0.001 0.115 H112 C11 #13 H113 5 1 5 0 107.708 -1.128 0.003 -0.001 0.115 H113 C11 #13 H112 5 1 5 0 107.708 -1.128 0.003 -0.001 0.115 C9 C14 #14 H141 1 1 5 0 111.319 0.770 0.014 0.006 0.227 H141 C14 #14 C9 5 1 1 0 111.319 0.770 0.001 0.000 0.070 C9 C14 #14 H142 1 1 5 0 110.354 -0.195 0.014 -0.002 0.227 H142 C14 #14 C9 5 1 1 0 110.354 -0.195 0.002 0.000 0.070 C9 C14 #14 H143 1 1 5 0 111.067 0.518 0.014 0.004 0.227 H143 C14 #14 C9 5 1 1 0 111.067 0.518 0.003 0.000 0.070 H141 C14 #14 H142 5 1 5 0 108.590 -0.246 0.001 0.000 0.115 H142 C14 #14 H141 5 1 5 0 108.590 -0.246 0.002 0.000 0.115 H141 C14 #14 H143 5 1 5 0 108.754 -0.082 0.001 0.000 0.115 H143 C14 #14 H141 5 1 5 0 108.754 -0.082 0.003 0.000 0.115 H142 C14 #14 H143 5 1 5 0 106.607 -2.229 0.002 -0.002 0.115 H143 C14 #14 H142 5 1 5 0 106.607 -2.229 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0734 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 71.205 0.000 0.000 O12 S1 C2 N6 #5 7 17 1 10 -67.992 0.000 0.000 N6 S1 C2 O12 #3 10 17 1 7 63.964 0.000 0.000 S1 N6 C5 C7 #10 17 10 1 3 -4.824 0.008 0.015 S1 N6 C7 C5 #9 17 10 3 1 4.597 0.007 0.015 C5 N6 C7 S1 #1 1 10 3 17 -5.055 0.008 0.015 C2 C3 C4 H3 #16 1 2 2 5 2.385 0.002 0.013 C2 C3 H3 C4 #8 1 2 5 2 -2.168 0.001 0.013 C4 C3 H3 C2 #6 2 2 5 1 2.227 0.001 0.013 C3 C4 C5 H4 #17 2 2 1 5 0.410 0.000 0.013 C3 C4 H4 C5 #9 2 2 5 1 -0.377 0.000 0.013 C5 C4 H4 C3 #7 1 2 5 2 0.370 0.000 0.013 O8 C7 O13 N6 #5 6 3 7 10 1.414 0.006 0.130 O8 C7 N6 O13 #4 6 3 10 7 -1.389 0.005 0.130 O13 C7 N6 O8 #2 7 3 10 6 1.499 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0451 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -48.349 0.027 0.000 0.000 0.300 S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.272 0.019 0.000 0.000 0.300 S1 N6 #5 C5 #9 H5 17 10 1 5 0 70.168 0.021 0.000 0.000 0.300 S1 N6 #5 C7 #10 O8 17 10 3 6 0 -170.665 0.158 0.000 6.000 0.000 S1 N6 #5 C7 #10 O13 17 10 3 7 0 11.016 0.219 0.000 6.000 0.000 S1 C2 #6 C3 #7 C4 17 1 2 2 0 20.129 -0.486 0.000 0.000 -0.650 S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.219 0.000 0.000 0.000 0.000 S1 C2 #6 C11 #13 H111 17 1 1 5 0 -64.245 0.004 0.000 0.000 0.300 S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.544 0.004 0.000 0.000 0.300 S1 C2 #6 C11 #13 H113 17 1 1 5 0 55.926 0.003 0.000 0.000 0.300 O8 C7 #10 N6 #5 C5 6 3 10 1 0 3.755 0.026 0.000 6.000 0.000 O8 C9 #11 C10 #12 C5 6 1 1 1 0 62.216 0.872 -0.688 1.757 0.477 O8 C9 #11 C10 #12 H101 6 1 1 5 0 -176.578 0.005 -0.654 1.072 0.279 O8 C9 #11 C10 #12 H102 6 1 1 5 0 -57.337 0.258 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.403 0.000 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.754 0.287 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.253 0.298 -0.654 1.072 0.279 O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.592 2.338 0.000 4.743 0.000 O12 S1 #1 N6 #5 C7 7 17 10 3 0 130.083 2.777 0.000 4.743 0.000 O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.707 0.011 0.000 0.000 0.350 O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.207 0.032 0.000 0.000 0.350 O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.918 0.012 0.000 0.000 0.212 O13 C7 #10 O8 #2 C9 7 3 6 1 0 -168.702 0.203 0.682 7.184 -0.935 O13 C7 #10 N6 #5 C5 7 3 10 1 0 -174.564 0.055 -0.491 6.218 0.000 N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.695 0.053 0.000 0.000 0.350 N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.391 0.091 0.000 0.000 0.350 N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.320 0.070 0.000 0.000 0.350 N6 C5 #9 C4 #8 C3 10 1 2 2 0 7.929 -0.622 0.000 0.000 -0.650 N6 C5 #9 C4 #8 H4 10 1 2 5 0 -172.527 0.000 0.000 0.000 0.000 N6 C5 #9 C10 #12 C9 10 1 1 1 0 -47.134 0.033 0.000 0.000 0.300 N6 C5 #9 C10 #12 H101 10 1 1 5 0 -168.652 0.036 0.000 0.000 0.418 N6 C5 #9 C10 #12 H102 10 1 1 5 0 72.164 0.041 0.000 0.000 0.418 N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.883 0.273 0.000 5.500 0.000 C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.479 3.797 0.000 4.743 0.000 C2 S1 #1 N6 #5 C7 1 17 10 3 0 -121.846 3.423 0.000 4.743 0.000 C2 C3 #7 C4 #8 C5 1 2 2 1 0 3.002 -0.370 -0.403 12.000 0.000 C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.534 0.044 0.000 12.000 0.000 C3 C2 #6 C11 #13 H111 2 1 1 5 0 60.921 -0.075 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H112 2 1 1 5 0 -59.290 -0.061 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.908 0.000 0.321 -0.411 0.144 C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.148 -0.507 -0.494 0.274 -0.630 C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.675 -0.694 0.501 -0.410 -0.535 C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.034 -0.455 -0.494 0.274 -0.630 C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.550 -0.581 0.501 -0.410 -0.535 C4 C5 #9 N6 #5 C7 2 1 10 3 0 137.506 0.804 0.000 0.000 1.000 C4 C5 #9 C10 #12 C9 2 1 1 1 0 -169.953 0.051 -0.295 0.438 0.584 C4 C5 #9 C10 #12 H101 2 1 1 5 0 68.529 -0.130 0.321 -0.411 0.144 C4 C5 #9 C10 #12 H102 2 1 1 5 0 -50.655 0.025 0.321 -0.411 0.144 C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.722 0.000 0.000 12.000 0.000 C5 C10 #12 C9 #11 C14 1 1 1 1 0 -179.121 0.000 0.103 0.681 0.332 C5 C10 #12 C9 #11 H9 1 1 1 5 0 -57.264 0.048 0.639 -0.630 0.264 C7 O8 #2 C9 #11 C10 3 6 1 1 0 -46.978 -0.424 -0.547 0.000 0.320 C7 O8 #2 C9 #11 C14 3 6 1 1 0 -168.013 0.025 -0.547 0.000 0.320 C7 O8 #2 C9 #11 H9 3 6 1 5 0 74.534 0.320 0.572 0.000 -0.304 C7 N6 #5 C5 #9 C10 3 10 1 1 0 15.583 -0.137 -0.884 0.578 0.818 C7 N6 #5 C5 #9 H5 3 10 1 5 0 -103.977 0.489 -2.334 1.517 -0.065 C9 C10 #12 C5 #9 H5 1 1 1 5 0 71.207 -0.120 0.639 -0.630 0.264 C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.309 0.089 0.075 0.000 0.358 C10 C9 #11 C14 #14 H141 1 1 1 5 0 61.155 -0.009 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.196 0.000 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.188 0.004 0.639 -0.630 0.264 C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.618 0.123 0.075 0.000 0.358 C14 C9 #11 C10 #12 H101 1 1 1 5 0 -57.916 0.038 0.639 -0.630 0.264 C14 C9 #11 C10 #12 H102 1 1 1 5 0 61.325 -0.012 0.639 -0.630 0.264 H2 C2 #6 C3 #7 H3 5 1 2 5 0 -41.798 -0.514 -0.523 -0.228 0.208 H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.943 0.000 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H112 5 1 1 5 0 60.846 -0.846 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.773 -0.798 0.284 -1.386 0.314 H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.742 0.002 0.000 12.000 0.000 H4 C4 #8 C5 #9 H5 5 2 1 5 0 69.869 -0.539 -0.523 -0.228 0.208 H5 C5 #9 C10 #12 H101 5 1 1 5 0 -50.311 -0.568 0.284 -1.386 0.314 H5 C5 #9 C10 #12 H102 5 1 1 5 0 -169.495 -0.021 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H101 5 1 1 5 0 63.941 -0.911 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H102 5 1 1 5 0 -176.818 -0.002 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.293 -0.877 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.356 -0.787 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.364 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.9585 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -37.858 20.338 49.282 -28.943 -55.340 -2.856 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O8 #2 S1 #1 3.856 -0.118 0.181 -0.299 -9.857 3.978 0.122 O13 #4 S1 #1 2.845 3.114 5.114 -2.000 -17.626 3.959 0.118 O13 #4 O12 #3 4.078 -0.045 0.010 -0.055 22.929 3.493 0.076 C2 #6 O13 #4 3.995 -0.058 0.029 -0.087 -15.521 3.747 0.067 C3 #7 O12 #3 3.218 0.218 0.653 -0.435 10.980 3.916 0.061 C3 #7 N6 #5 2.837 2.418 3.782 -1.364 10.272 4.055 0.068 C4 #8 S1 #1 3.078 3.024 5.113 -2.090 -8.250 4.225 0.135 C4 #8 O8 #2 4.128 -0.058 0.034 -0.092 9.851 3.936 0.063 C4 #8 O12 #3 3.354 0.074 0.408 -0.334 14.059 3.916 0.061 C5 #9 O8 #2 2.827 1.065 1.943 -0.878 -16.318 3.771 0.068 C5 #9 O12 #3 3.087 0.226 0.695 -0.469 -17.399 3.747 0.067 C5 #9 O13 #4 3.647 -0.065 0.094 -0.159 -16.830 3.747 0.067 C5 #9 C2 #6 3.101 0.524 1.163 -0.639 11.492 3.938 0.068 C7 #10 O12 #3 3.677 -0.064 0.092 -0.156 -26.062 3.776 0.066 C7 #10 C2 #6 3.657 -0.043 0.185 -0.228 17.385 3.961 0.068 C7 #10 C3 #7 4.054 -0.067 0.076 -0.143 -18.188 4.095 0.067 C7 #10 C4 #8 3.661 -0.008 0.270 -0.278 -15.085 4.095 0.067 C9 #11 S1 #1 4.391 -0.114 0.056 -0.170 7.527 4.111 0.131 C9 #11 O13 #4 3.539 -0.056 0.137 -0.193 -11.074 3.747 0.067 C9 #11 N6 #5 2.738 2.494 3.899 -1.405 -10.334 3.914 0.070 C9 #11 C4 #8 3.779 -0.046 0.171 -0.217 -5.248 4.075 0.067 C10 #12 S1 #1 4.047 -0.130 0.160 -0.290 0.000 4.111 0.131 C10 #12 O13 #4 4.037 -0.056 0.025 -0.082 0.000 3.747 0.067 C10 #12 C2 #6 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068 C10 #12 C3 #7 3.630 -0.003 0.280 -0.283 0.000 4.075 0.067 C10 #12 C7 #10 2.830 1.909 3.100 -1.190 0.000 3.961 0.068 C11 #13 O12 #3 3.987 -0.059 0.030 -0.089 0.000 3.747 0.067 C11 #13 O13 #4 3.865 -0.064 0.045 -0.109 0.000 3.747 0.067 C11 #13 N6 #5 3.236 0.221 0.702 -0.481 0.000 3.914 0.070 C11 #13 C4 #8 3.477 0.092 0.465 -0.373 0.000 4.075 0.067 C11 #13 C5 #9 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068 C11 #13 C7 #10 3.807 -0.064 0.112 -0.176 0.000 3.961 0.068 C14 #14 N6 #5 4.190 -0.060 0.029 -0.089 0.000 3.914 0.070 C14 #14 C5 #9 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068 C14 #14 C7 #10 3.680 -0.048 0.171 -0.219 0.000 3.961 0.068 H2 #15 O12 #3 2.772 0.067 0.283 -0.216 0.000 3.280 0.036 H2 #15 N6 #5 3.545 -0.030 0.032 -0.061 0.000 3.563 0.030 H2 #15 C4 #8 3.295 0.017 0.139 -0.123 0.000 3.793 0.025 H3 #16 S1 #1 3.765 -0.047 0.061 -0.108 3.520 3.841 0.047 H3 #16 C5 #9 3.516 -0.028 0.038 -0.065 4.592 3.599 0.028 H3 #16 C11 #13 2.987 0.081 0.269 -0.188 0.000 3.599 0.028 H3 #16 H2 #15 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H4 #17 S1 #1 4.141 -0.040 0.018 -0.058 4.272 3.841 0.047 H4 #17 N6 #5 3.429 -0.028 0.048 -0.076 -4.436 3.563 0.030 H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.490 3.599 0.028 H4 #17 C10 #12 2.725 0.385 0.726 -0.340 0.000 3.599 0.028 H4 #17 H3 #16 2.384 0.121 0.301 -0.180 2.303 2.970 0.022 H5 #18 S1 #1 3.017 0.381 0.834 -0.453 0.000 3.841 0.047 H5 #18 O8 #2 3.354 -0.035 0.032 -0.067 0.000 3.325 0.035 H5 #18 O12 #3 2.856 0.022 0.200 -0.178 0.000 3.280 0.036 H5 #18 C2 #6 3.705 -0.027 0.019 -0.046 0.000 3.599 0.028 H5 #18 C3 #7 3.175 0.058 0.214 -0.156 0.000 3.793 0.025 H5 #18 C7 #10 3.090 0.042 0.199 -0.157 0.000 3.633 0.027 H5 #18 C9 #11 2.759 0.325 0.640 -0.315 0.000 3.599 0.028 H5 #18 H4 #17 2.617 0.005 0.103 -0.098 0.000 2.970 0.022 H9 #19 N6 #5 2.988 0.067 0.254 -0.187 0.000 3.563 0.030 H9 #19 C5 #9 2.669 0.506 0.894 -0.389 0.000 3.599 0.028 H9 #19 C7 #10 2.818 0.268 0.553 -0.285 0.000 3.633 0.027 H9 #19 H5 #18 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H101 #20 O8 #2 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035 H101 #20 N6 #5 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030 H101 #20 C4 #8 2.799 0.470 0.821 -0.351 0.000 3.793 0.025 H101 #20 C7 #10 3.887 -0.024 0.011 -0.035 0.000 3.633 0.027 H101 #20 C14 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028 H101 #20 H4 #17 2.621 0.004 0.101 -0.097 0.000 2.970 0.022 H101 #20 H5 #18 2.436 0.080 0.237 -0.156 0.000 2.970 0.022 H101 #20 H9 #19 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H102 #21 O8 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035 H102 #21 N6 #5 2.822 0.210 0.480 -0.270 0.000 3.563 0.030 H102 #21 C3 #7 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025 H102 #21 C4 #8 2.646 0.901 1.404 -0.502 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 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H102 #21 H4 #17 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022 H102 #21 H5 #18 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H102 #21 H9 #19 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H111 #22 S1 #1 3.022 0.370 0.818 -0.448 0.000 3.841 0.047 H111 #22 O13 #4 3.328 -0.036 0.030 -0.066 0.000 3.280 0.036 H111 #22 N6 #5 2.914 0.117 0.337 -0.219 0.000 3.563 0.030 H111 #22 C3 #7 2.800 0.469 0.820 -0.350 0.000 3.793 0.025 H111 #22 C4 #8 3.398 -0.004 0.096 -0.101 0.000 3.793 0.025 H111 #22 C5 #9 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028 H111 #22 C7 #10 3.207 0.005 0.129 -0.124 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 3.759 -0.047 0.062 -0.109 0.000 3.841 0.047 H112 #23 C3 #7 2.769 0.537 0.913 -0.376 0.000 3.793 0.025 H112 #23 C4 #8 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025 H112 #23 H2 #15 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H112 #23 H3 #16 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H113 #24 S1 #1 2.933 0.579 1.123 -0.544 0.000 3.841 0.047 H113 #24 N6 #5 3.707 -0.028 0.018 -0.046 0.000 3.563 0.030 H113 #24 C3 #7 3.467 -0.013 0.076 -0.088 0.000 3.793 0.025 H113 #24 H2 #15 2.489 0.050 0.186 -0.136 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 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H141 #25 H9 #19 2.510 0.040 0.168 -0.129 0.000 2.970 0.022 H141 #25 H101 #20 2.584 0.014 0.120 -0.107 0.000 2.970 0.022 H142 #26 O8 #2 2.633 0.248 0.569 -0.321 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 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H143 #27 O8 #2 2.648 0.226 0.535 -0.309 0.000 3.325 0.035 H143 #27 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027 H143 #27 C10 #12 2.774 0.301 0.604 -0.304 0.000 3.599 0.028 H143 #27 H9 #19 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H143 #27 H101 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H143 #27 H102 #21 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIZYEP : 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 9909908391 MOL halgren O E = 47.9479 G = 7.41E-07 MMFF94S 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) 47.94793 Bond Stretching 4.84089 Angle Bending 5.20129 Out-of-Plane Bending 0.10414 Stretch-Bend -1.58614 Bond Torsion Rotatable Bonds 17.22319 Ring Bonds 0.01765 Total Torsion 17.24084 Nonbonded vdW Repulsion 62.23414 vdW Attraction -34.10661 Net vdW 28.12753 Electrostatic -5.98062 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 ---------------------------------------------------------------------------------------- S1 #1 C3 #4 15 2 0 1.792 1.720 0.072 1.270 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 1.436 1.415 0.021 0.170 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 1.366 1.333 0.033 0.707 9.505 C2 #3 C7 #5 2 37 1 1.483 1.449 0.034 0.400 5.007 C3 #4 N2 #14 2 40 0 1.412 1.370 0.042 0.709 6.110 C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.329 5.573 C7 #5 C12 #10 37 37 0 1.403 1.374 0.029 0.329 5.573 C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.188 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 1.394 1.374 0.020 0.150 5.573 C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.153 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 0.195 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 1.463 1.446 0.017 0.096 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 0.000 4.766 C6 #13 N2 #14 1 40 0 1.463 1.446 0.017 0.102 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 = 4.8409 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 98.721 97.853 0.868 0.022 1.321 C2 C1 #2 N1 2 4 42 1 177.754 180.000 -2.246 0.052 0.474 C1 C2 #3 C3 4 2 2 1 122.662 121.053 1.609 0.051 0.902 C1 C2 #3 C7 4 2 37 2 114.935 121.093 -6.158 0.749 0.864 C3 C2 #3 C7 2 2 37 1 122.373 117.508 4.865 0.300 0.598 S1 C3 #4 C2 15 2 2 0 117.250 121.553 -4.303 0.389 0.931 S1 C3 #4 N2 15 2 40 0 117.944 128.924 -10.980 2.547 0.895 C2 C3 #4 N2 2 2 40 0 124.798 126.830 -2.032 0.071 0.773 C2 C7 #5 C8 2 37 37 1 120.507 119.695 0.812 0.010 0.712 C2 C7 #5 C12 2 37 37 1 120.531 119.695 0.836 0.011 0.712 C8 C7 #5 C12 37 37 37 0 118.935 119.977 -1.042 0.016 0.669 C7 C8 #6 C9 37 37 37 0 120.503 119.977 0.526 0.004 0.669 C7 C8 #6 H8 37 37 5 0 120.252 120.571 -0.319 0.001 0.563 C9 C8 #6 H8 37 37 5 0 119.244 120.571 -1.327 0.022 0.563 C8 C9 #7 C10 37 37 37 0 120.022 119.977 0.045 0.000 0.669 C8 C9 #7 H9 37 37 5 0 119.925 120.571 -0.646 0.005 0.563 C10 C9 #7 H9 37 37 5 0 120.052 120.571 -0.519 0.003 0.563 C9 C10 #8 C11 37 37 37 0 120.030 119.977 0.053 0.000 0.669 C9 C10 #8 H10 37 37 5 0 119.973 120.571 -0.598 0.004 0.563 C11 C10 #8 H10 37 37 5 0 119.996 120.571 -0.575 0.004 0.563 C10 C11 #9 C12 37 37 37 0 120.081 119.977 0.104 0.000 0.669 C10 C11 #9 H11 37 37 5 0 119.960 120.571 -0.611 0.005 0.563 C12 C11 #9 H11 37 37 5 0 119.957 120.571 -0.614 0.005 0.563 C7 C12 #10 C11 37 37 37 0 120.422 119.977 0.445 0.003 0.669 C7 C12 #10 H12 37 37 5 0 120.624 120.571 0.053 0.000 0.563 C11 C12 #10 H12 37 37 5 0 118.954 120.571 -1.617 0.033 0.563 S1 C4 #11 H41 15 1 5 0 110.534 109.609 0.925 0.011 0.576 S1 C4 #11 H42 15 1 5 0 109.210 109.609 -0.399 0.002 0.576 S1 C4 #11 H43 15 1 5 0 110.739 109.609 1.130 0.016 0.576 H41 C4 #11 H42 5 1 5 0 108.537 108.836 -0.299 0.001 0.516 H41 C4 #11 H43 5 1 5 0 109.291 108.836 0.455 0.002 0.516 H42 C4 #11 H43 5 1 5 0 108.474 108.836 -0.362 0.001 0.516 N2 C5 #12 H51 40 1 5 0 111.952 109.870 2.082 0.067 0.719 N2 C5 #12 H52 40 1 5 0 110.356 109.870 0.486 0.004 0.719 N2 C5 #12 H53 40 1 5 0 110.594 109.870 0.724 0.008 0.719 H51 C5 #12 H52 5 1 5 0 106.507 108.836 -2.329 0.062 0.516 H51 C5 #12 H53 5 1 5 0 109.360 108.836 0.524 0.003 0.516 H52 C5 #12 H53 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 N2 C6 #13 H61 40 1 5 0 111.300 109.870 1.430 0.032 0.719 N2 C6 #13 H62 40 1 5 0 110.722 109.870 0.852 0.011 0.719 N2 C6 #13 H63 40 1 5 0 110.522 109.870 0.652 0.007 0.719 H61 C6 #13 H62 5 1 5 0 106.886 108.836 -1.950 0.044 0.516 H61 C6 #13 H63 5 1 5 0 109.120 108.836 0.284 0.001 0.516 H62 C6 #13 H63 5 1 5 0 108.168 108.836 -0.668 0.005 0.516 C3 N2 #14 C5 2 40 1 0 123.226 118.873 4.353 0.402 0.998 C3 N2 #14 C6 2 40 1 0 121.875 118.873 3.002 0.193 0.998 C5 N2 #14 C6 1 40 1 0 114.422 113.703 0.719 0.012 1.064 TOTAL ANGLE STRAIN ENERGY = 5.2013 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 98.721 0.868 0.072 0.047 0.300 C4 S1 #1 C3 1 15 2 0 98.721 0.868 0.004 0.002 0.300 C1 C2 #3 C3 4 2 2 2 122.662 1.609 0.021 0.025 0.300 C3 C2 #3 C1 2 2 4 2 122.662 1.609 0.033 0.040 0.300 C1 C2 #3 C7 4 2 37 3 114.935 -6.158 0.021 -0.097 0.300 C7 C2 #3 C1 37 2 4 3 114.935 -6.158 0.034 -0.160 0.300 C3 C2 #3 C7 2 2 37 2 122.373 4.865 0.033 0.058 0.143 C7 C2 #3 C3 37 2 2 2 122.373 4.865 0.034 0.072 0.172 S1 C3 #4 C2 15 2 2 0 117.250 -4.303 0.072 -0.390 0.500 C2 C3 #4 S1 2 2 15 0 117.250 -4.303 0.033 -0.108 0.300 S1 C3 #4 N2 15 2 40 0 117.944 -10.980 0.072 -0.996 0.500 N2 C3 #4 S1 40 2 15 0 117.944 -10.980 0.042 -0.346 0.300 C2 C3 #4 N2 2 2 40 0 124.798 -2.032 0.033 -0.049 0.289 N2 C3 #4 C2 40 2 2 0 124.798 -2.032 0.042 -0.083 0.390 C2 C7 #5 C8 2 37 37 1 120.507 0.812 0.034 0.023 0.321 C8 C7 #5 C2 37 37 2 1 120.507 0.812 0.030 0.014 0.235 C2 C7 #5 C12 2 37 37 1 120.531 0.836 0.034 0.023 0.321 C12 C7 #5 C2 37 37 2 1 120.531 0.836 0.029 0.015 0.235 C8 C7 #5 C12 37 37 37 0 118.935 -1.042 0.030 0.032 -0.411 C12 C7 #5 C8 37 37 37 0 118.935 -1.042 0.029 0.032 -0.411 C7 C8 #6 C9 37 37 37 0 120.503 0.526 0.030 -0.016 -0.411 C9 C8 #6 C7 37 37 37 0 120.503 0.526 0.022 -0.012 -0.411 C7 C8 #6 H8 37 37 5 0 120.252 -0.319 0.030 -0.006 0.250 H8 C8 #6 C7 5 37 37 0 120.252 -0.319 0.004 -0.001 0.279 C9 C8 #6 H8 37 37 5 0 119.244 -1.327 0.022 -0.018 0.250 H8 C8 #6 C9 5 37 37 0 119.244 -1.327 0.004 -0.004 0.279 C8 C9 #7 C10 37 37 37 0 120.022 0.045 0.022 -0.001 -0.411 C10 C9 #7 C8 37 37 37 0 120.022 0.045 0.020 -0.001 -0.411 C8 C9 #7 H9 37 37 5 0 119.925 -0.646 0.022 -0.009 0.250 H9 C9 #7 C8 5 37 37 0 119.925 -0.646 0.003 -0.001 0.279 C10 C9 #7 H9 37 37 5 0 120.052 -0.519 0.020 -0.006 0.250 H9 C9 #7 C10 5 37 37 0 120.052 -0.519 0.003 -0.001 0.279 C9 C10 #8 C11 37 37 37 0 120.030 0.053 0.020 -0.001 -0.411 C11 C10 #8 C9 37 37 37 0 120.030 0.053 0.020 -0.001 -0.411 C9 C10 #8 H10 37 37 5 0 119.973 -0.598 0.020 -0.007 0.250 H10 C10 #8 C9 5 37 37 0 119.973 -0.598 0.003 -0.001 0.279 C11 C10 #8 H10 37 37 5 0 119.996 -0.575 0.020 -0.007 0.250 H10 C10 #8 C11 5 37 37 0 119.996 -0.575 0.003 -0.001 0.279 C10 C11 #9 C12 37 37 37 0 120.081 0.104 0.020 -0.002 -0.411 C12 C11 #9 C10 37 37 37 0 120.081 0.104 0.023 -0.002 -0.411 C10 C11 #9 H11 37 37 5 0 119.960 -0.611 0.020 -0.008 0.250 H11 C11 #9 C10 5 37 37 0 119.960 -0.611 0.003 -0.001 0.279 C12 C11 #9 H11 37 37 5 0 119.957 -0.614 0.023 -0.009 0.250 H11 C11 #9 C12 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279 C7 C12 #10 C11 37 37 37 0 120.422 0.445 0.029 -0.014 -0.411 C11 C12 #10 C7 37 37 37 0 120.422 0.445 0.023 -0.010 -0.411 C7 C12 #10 H12 37 37 5 0 120.624 0.053 0.029 0.001 0.250 H12 C12 #10 C7 5 37 37 0 120.624 0.053 0.004 0.000 0.279 C11 C12 #10 H12 37 37 5 0 118.954 -1.617 0.023 -0.023 0.250 H12 C12 #10 C11 5 37 37 0 118.954 -1.617 0.004 -0.005 0.279 S1 C4 #11 H41 15 1 5 0 110.534 0.925 0.004 0.002 0.255 H41 C4 #11 S1 5 1 15 0 110.534 0.925 0.001 0.000 0.018 S1 C4 #11 H42 15 1 5 0 109.210 -0.399 0.004 -0.001 0.255 H42 C4 #11 S1 5 1 15 0 109.210 -0.399 0.000 0.000 0.018 S1 C4 #11 H43 15 1 5 0 110.739 1.130 0.004 0.003 0.255 H43 C4 #11 S1 5 1 15 0 110.739 1.130 0.000 0.000 0.018 H41 C4 #11 H42 5 1 5 0 108.537 -0.299 0.001 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.537 -0.299 0.000 0.000 0.115 H41 C4 #11 H43 5 1 5 0 109.291 0.455 0.001 0.000 0.115 H43 C4 #11 H41 5 1 5 0 109.291 0.455 0.000 0.000 0.115 H42 C4 #11 H43 5 1 5 0 108.474 -0.362 0.000 0.000 0.115 H43 C4 #11 H42 5 1 5 0 108.474 -0.362 0.000 0.000 0.115 N2 C5 #12 H51 40 1 5 0 111.952 2.082 0.017 0.029 0.335 H51 C5 #12 N2 5 1 40 0 111.952 2.082 0.002 0.000 0.023 N2 C5 #12 H52 40 1 5 0 110.356 0.486 0.017 0.007 0.335 H52 C5 #12 N2 5 1 40 0 110.356 0.486 0.003 0.000 0.023 N2 C5 #12 H53 40 1 5 0 110.594 0.724 0.017 0.010 0.335 H53 C5 #12 N2 5 1 40 0 110.594 0.724 0.001 0.000 0.023 H51 C5 #12 H52 5 1 5 0 106.507 -2.329 0.002 -0.001 0.115 H52 C5 #12 H51 5 1 5 0 106.507 -2.329 0.003 -0.002 0.115 H51 C5 #12 H53 5 1 5 0 109.360 0.524 0.002 0.000 0.115 H53 C5 #12 H51 5 1 5 0 109.360 0.524 0.001 0.000 0.115 H52 C5 #12 H53 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115 H53 C5 #12 H52 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 N2 C6 #13 H61 40 1 5 0 111.300 1.430 0.017 0.021 0.335 H61 C6 #13 N2 5 1 40 0 111.300 1.430 0.002 0.000 0.023 N2 C6 #13 H62 40 1 5 0 110.722 0.852 0.017 0.012 0.335 H62 C6 #13 N2 5 1 40 0 110.722 0.852 0.003 0.000 0.023 N2 C6 #13 H63 40 1 5 0 110.522 0.652 0.017 0.009 0.335 H63 C6 #13 N2 5 1 40 0 110.522 0.652 0.002 0.000 0.023 H61 C6 #13 H62 5 1 5 0 106.886 -1.950 0.002 -0.001 0.115 H62 C6 #13 H61 5 1 5 0 106.886 -1.950 0.003 -0.002 0.115 H61 C6 #13 H63 5 1 5 0 109.120 0.284 0.002 0.000 0.115 H63 C6 #13 H61 5 1 5 0 109.120 0.284 0.002 0.000 0.115 H62 C6 #13 H63 5 1 5 0 108.168 -0.668 0.003 -0.001 0.115 H63 C6 #13 H62 5 1 5 0 108.168 -0.668 0.002 0.000 0.115 C3 N2 #14 C5 2 40 1 0 123.226 4.353 0.042 0.137 0.300 C5 N2 #14 C3 1 40 2 0 123.226 4.353 0.017 0.055 0.300 C3 N2 #14 C6 2 40 1 0 121.875 3.002 0.042 0.095 0.300 C6 N2 #14 C3 1 40 2 0 121.875 3.002 0.017 0.039 0.300 C5 N2 #14 C6 1 40 1 0 114.422 0.719 0.017 0.009 0.300 C6 N2 #14 C5 1 40 1 0 114.422 0.719 0.017 0.009 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5861 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -1.795 0.001 0.020 C1 C2 C7 C3 #4 4 2 37 2 1.667 0.001 0.020 C3 C2 C7 C1 #2 2 2 37 4 -1.789 0.001 0.020 S1 C3 C2 N2 #14 15 2 2 40 0.829 0.000 0.020 S1 C3 N2 C2 #3 15 2 40 2 -0.834 0.000 0.020 C2 C3 N2 S1 #1 2 2 40 15 0.898 0.000 0.020 C2 C7 C8 C12 #10 2 37 37 37 -1.622 0.002 0.031 C2 C7 C12 C8 #6 2 37 37 37 1.622 0.002 0.031 C8 C7 C12 C2 #3 37 37 37 2 -1.596 0.002 0.031 C7 C8 C9 H8 #16 37 37 37 5 -0.247 0.000 0.015 C7 C8 H8 C9 #7 37 37 5 37 0.247 0.000 0.015 C9 C8 H8 C7 #5 37 37 5 37 -0.244 0.000 0.015 C8 C9 C10 H9 #17 37 37 37 5 0.225 0.000 0.015 C8 C9 H9 C10 #8 37 37 5 37 -0.225 0.000 0.015 C10 C9 H9 C8 #6 37 37 5 37 0.225 0.000 0.015 C9 C10 C11 H10 #18 37 37 37 5 0.361 0.000 0.015 C9 C10 H10 C11 #9 37 37 5 37 -0.360 0.000 0.015 C11 C10 H10 C9 #7 37 37 5 37 0.361 0.000 0.015 C10 C11 C12 H11 #19 37 37 37 5 0.359 0.000 0.015 C10 C11 H11 C12 #10 37 37 5 37 -0.358 0.000 0.015 C12 C11 H11 C10 #8 37 37 5 37 0.358 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 -7.107 0.033 0.030 C3 N2 C6 C5 #12 2 40 1 1 7.001 0.032 0.030 C5 N2 C6 C3 #4 1 40 1 2 -6.527 0.028 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1041 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 3.888 0.055 0.000 12.000 0.000 S1 C3 #4 C2 #3 C7 15 2 2 37 0 -173.987 0.132 0.000 12.000 0.000 S1 C3 #4 N2 #14 C5 15 2 40 1 0 -134.532 1.880 0.000 3.700 0.000 S1 C3 #4 N2 #14 C6 15 2 40 1 0 37.090 1.346 0.000 3.700 0.000 C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.122 0.030 0.000 12.000 0.000 C1 C2 #3 C7 #5 C8 4 2 37 37 1 -113.274 1.688 0.000 2.000 0.000 C1 C2 #3 C7 #5 C12 4 2 37 37 1 64.843 1.639 0.000 2.000 0.000 C2 C3 #4 S1 #1 C4 2 2 15 1 0 -107.332 1.297 0.000 1.423 0.000 C2 C3 #4 N2 #14 C5 2 2 40 1 0 46.484 1.946 0.000 3.700 0.000 C2 C3 #4 N2 #14 C6 2 2 40 1 0 -141.894 1.409 0.000 3.700 0.000 C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.004 0.002 0.000 7.000 0.000 C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.283 0.004 0.000 7.000 0.000 C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.000 0.002 0.000 7.000 0.000 C2 C7 #5 C12 #10 H12 2 37 37 5 0 1.017 0.002 0.000 7.000 0.000 C3 S1 #1 C4 #11 H41 2 15 1 5 0 58.868 0.000 0.000 0.000 0.400 C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.209 0.001 0.000 0.000 0.400 C3 S1 #1 C4 #11 H43 2 15 1 5 0 -62.401 0.002 0.000 0.000 0.400 C3 C2 #3 C7 #5 C8 2 2 37 37 1 64.752 1.268 0.000 1.542 0.434 C3 C2 #3 C7 #5 C12 2 2 37 37 1 -117.131 1.653 0.000 1.542 0.434 C3 N2 #14 C5 #12 H51 2 40 1 5 0 16.325 0.207 0.000 0.000 0.250 C3 N2 #14 C5 #12 H52 2 40 1 5 0 134.769 0.214 0.000 0.000 0.250 C3 N2 #14 C5 #12 H53 2 40 1 5 0 -105.901 0.217 0.000 0.000 0.250 C3 N2 #14 C6 #13 H61 2 40 1 5 0 35.121 0.092 0.000 0.000 0.250 C3 N2 #14 C6 #13 H62 2 40 1 5 0 153.860 0.100 0.000 0.000 0.250 C3 N2 #14 C6 #13 H63 2 40 1 5 0 -86.300 0.101 0.000 0.000 0.250 C7 C2 #3 C3 #4 N2 37 2 2 40 0 5.004 0.091 0.000 12.000 0.000 C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.369 0.000 0.000 7.000 0.000 C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.891 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.364 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.950 0.000 0.000 7.000 0.000 C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.854 0.002 0.000 7.000 0.000 C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.164 0.001 0.000 7.000 0.000 C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.135 0.000 0.000 7.000 0.000 C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.719 0.000 0.000 7.000 0.000 C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.857 0.002 0.000 7.000 0.000 C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.137 0.000 0.000 7.000 0.000 C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.449 0.001 0.000 7.000 0.000 C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000 C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.653 0.000 0.000 7.000 0.000 C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.605 0.000 0.000 7.000 0.000 C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.430 0.001 0.000 7.000 0.000 C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.721 0.000 0.000 7.000 0.000 C4 S1 #1 C3 #4 N2 1 15 2 40 0 73.606 1.310 0.000 1.423 0.000 C5 N2 #14 C6 #13 H61 1 40 1 5 0 -152.571 0.108 0.000 0.000 0.250 C5 N2 #14 C6 #13 H62 1 40 1 5 0 -33.832 0.100 0.000 0.000 0.250 C5 N2 #14 C6 #13 H63 1 40 1 5 0 86.007 0.099 0.000 0.000 0.250 C6 N2 #14 C5 #12 H51 1 40 1 5 0 -155.865 0.087 0.000 0.000 0.250 C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.421 0.078 0.000 0.000 0.250 C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.909 0.074 0.000 0.000 0.250 H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.175 0.000 0.000 7.000 0.000 H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.021 0.000 0.000 7.000 0.000 H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.135 0.000 0.000 7.000 0.000 H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.067 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.2408 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 39.370 28.128 62.234 -34.107 -5.981 17.223 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 S1 #1 2.988 4.703 7.366 -2.663 -13.353 4.268 0.133 C7 #5 S1 #1 4.119 -0.125 0.221 -0.347 -0.562 4.286 0.134 C8 #6 S1 #1 4.820 -0.095 0.029 -0.124 3.386 4.286 0.134 C8 #6 C1 #2 3.500 0.154 0.579 -0.426 -5.179 4.174 0.068 C8 #6 C3 #4 3.190 0.873 1.671 -0.798 -2.318 4.193 0.068 C9 #7 C1 #2 4.687 -0.048 0.015 -0.063 -5.174 4.174 0.068 C9 #7 C2 #3 3.790 -0.023 0.239 -0.262 -0.356 4.193 0.068 C9 #7 C3 #4 4.510 -0.058 0.026 -0.084 -2.196 4.193 0.068 C10 #8 C2 #3 4.289 -0.066 0.051 -0.117 -0.420 4.193 0.068 C10 #8 C7 #5 2.806 3.810 5.616 -1.806 -0.372 4.193 0.068 C11 #9 C1 #2 4.403 -0.061 0.034 -0.095 -5.504 4.174 0.068 C11 #9 C2 #3 3.790 -0.023 0.239 -0.262 -0.356 4.193 0.068 C11 #9 C3 #4 4.775 -0.045 0.012 -0.058 -2.075 4.193 0.068 C11 #9 C8 #6 2.790 4.028 5.901 -1.873 1.973 4.193 0.068 C12 #10 S1 #1 5.108 -0.071 0.013 -0.084 3.197 4.286 0.134 C12 #10 C1 #2 3.109 1.151 2.062 -0.911 -5.819 4.174 0.068 C12 #10 C3 #4 3.555 0.114 0.511 -0.397 -2.083 4.193 0.068 C12 #10 C9 #7 2.791 4.007 5.873 -1.866 1.972 4.193 0.068 C4 #11 C1 #2 3.933 -0.065 0.098 -0.163 9.436 4.053 0.067 C4 #11 C2 #3 3.635 -0.005 0.276 -0.280 0.569 4.075 0.067 C5 #12 S1 #1 4.005 -0.119 0.220 -0.339 -7.503 4.180 0.128 C5 #12 C1 #2 4.509 -0.050 0.017 -0.066 13.230 4.053 0.067 C5 #12 C2 #3 3.134 0.733 1.462 -0.729 1.057 4.075 0.067 C5 #12 C7 #5 3.092 0.888 1.684 -0.796 1.108 4.075 0.067 C5 #12 C8 #6 3.453 0.114 0.505 -0.391 -5.249 4.075 0.067 C5 #12 C9 #7 4.220 -0.063 0.042 -0.106 -4.306 4.075 0.067 C5 #12 C10 #8 4.625 -0.045 0.013 -0.058 -3.933 4.075 0.067 C5 #12 C11 #9 4.372 -0.057 0.027 -0.084 -4.157 4.075 0.067 C5 #12 C12 #10 3.638 -0.006 0.273 -0.279 -4.985 4.075 0.067 C5 #12 C4 #11 4.089 -0.064 0.042 -0.106 6.810 3.938 0.068 C6 #13 S1 #1 3.172 1.708 3.240 -1.532 -9.445 4.180 0.128 C6 #13 C2 #3 3.713 -0.031 0.213 -0.244 0.894 4.075 0.067 C6 #13 C7 #5 4.261 -0.062 0.037 -0.099 0.807 4.075 0.067 C6 #13 C8 #6 4.261 -0.062 0.037 -0.099 -4.265 4.075 0.067 C6 #13 C4 #11 3.814 -0.065 0.102 -0.167 7.295 3.938 0.068 N2 #14 C1 #2 3.780 -0.054 0.154 -0.208 -26.822 4.032 0.068 N2 #14 C7 #5 2.970 1.430 2.449 -1.019 -1.963 4.055 0.068 N2 #14 C8 #6 3.296 0.304 0.826 -0.522 12.480 4.055 0.068 N2 #14 C9 #7 4.423 -0.055 0.022 -0.077 9.335 4.055 0.068 N2 #14 C12 #10 3.957 -0.067 0.093 -0.159 10.420 4.055 0.068 N2 #14 C4 #11 3.307 0.130 0.548 -0.418 -14.303 3.914 0.070 N1 #15 S1 #1 3.667 0.031 0.624 -0.593 16.473 4.162 0.130 N1 #15 C3 #4 3.539 0.035 0.365 -0.329 -7.770 4.055 0.068 N1 #15 C7 #5 3.478 0.079 0.447 -0.368 -1.117 4.055 0.068 N1 #15 C8 #6 4.475 -0.052 0.019 -0.071 6.133 4.055 0.068 N1 #15 C12 #10 3.899 -0.064 0.112 -0.175 7.027 4.055 0.068 N1 #15 C4 #11 4.524 -0.043 0.011 -0.054 -9.303 3.914 0.070 H8 #16 C1 #2 3.712 -0.025 0.030 -0.055 6.515 3.763 0.025 H8 #16 C2 #3 2.726 0.647 1.062 -0.416 0.493 3.793 0.025 H8 #16 C3 #4 3.093 0.103 0.288 -0.185 3.186 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 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #16 C12 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H8 #16 C5 #12 3.661 -0.028 0.023 -0.050 4.954 3.599 0.028 H8 #16 C6 #13 3.791 -0.026 0.014 -0.040 4.786 3.599 0.028 H8 #16 N2 #14 3.146 0.005 0.139 -0.134 -13.062 3.563 0.030 H9 #17 C7 #5 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H9 #17 C11 #9 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #17 C12 #10 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H9 #17 H8 #16 2.470 0.060 0.202 -0.143 2.224 2.970 0.022 H10 #18 C7 #5 3.893 -0.024 0.018 -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 0.054 0.192 -0.139 2.214 2.970 0.022 H11 #19 C7 #5 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H11 #19 C8 #6 3.877 -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 3.033 0.130 0.334 -0.203 7.950 3.763 0.025 H12 #20 C2 #3 2.733 0.628 1.037 -0.409 0.491 3.793 0.025 H12 #20 C3 #4 3.745 -0.024 0.029 -0.053 2.638 3.793 0.025 H12 #20 C8 #6 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #20 C10 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H12 #20 N1 #15 3.657 -0.029 0.021 -0.050 -7.487 3.563 0.030 H12 #20 H11 #19 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H41 #21 C1 #2 3.594 -0.023 0.045 -0.068 0.000 3.763 0.025 H41 #21 C2 #3 3.442 -0.010 0.083 -0.093 0.000 3.793 0.025 H41 #21 C3 #4 2.895 0.302 0.584 -0.283 0.000 3.793 0.025 H41 #21 N2 #14 3.607 -0.029 0.025 -0.055 0.000 3.563 0.030 H42 #22 C3 #4 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025 H43 #23 C2 #3 4.032 -0.022 0.011 -0.033 0.000 3.793 0.025 H43 #23 C3 #4 2.932 0.252 0.513 -0.261 0.000 3.793 0.025 H43 #23 C5 #12 3.601 -0.028 0.028 -0.056 0.000 3.599 0.028 H43 #23 C6 #13 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H43 #23 N2 #14 3.006 0.058 0.238 -0.180 0.000 3.563 0.030 H51 #24 S1 #1 4.133 -0.041 0.023 -0.064 0.000 3.929 0.044 H51 #24 C2 #3 2.956 0.223 0.470 -0.247 0.000 3.793 0.025 H51 #24 C3 #4 2.669 0.821 1.297 -0.476 0.000 3.793 0.025 H51 #24 C7 #5 2.872 0.336 0.634 -0.297 0.000 3.793 0.025 H51 #24 C8 #6 3.610 -0.022 0.046 -0.068 0.000 3.793 0.025 H51 #24 C11 #9 3.865 -0.024 0.019 -0.043 0.000 3.793 0.025 H51 #24 C12 #10 3.045 0.137 0.342 -0.204 0.000 3.793 0.025 H51 #24 C6 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H51 #24 H12 #20 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H52 #25 C3 #4 3.319 0.011 0.128 -0.117 0.000 3.793 0.025 H52 #25 C6 #13 2.580 0.762 1.246 -0.483 0.000 3.599 0.028 H53 #26 C2 #3 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H53 #26 C3 #4 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H53 #26 C7 #5 3.013 0.165 0.384 -0.219 0.000 3.793 0.025 H53 #26 C8 #6 2.980 0.197 0.432 -0.235 0.000 3.793 0.025 H53 #26 C9 #7 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025 H53 #26 C10 #8 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H53 #26 C11 #9 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H53 #26 C12 #10 3.538 -0.018 0.059 -0.077 0.000 3.793 0.025 H53 #26 C6 #13 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H61 #27 S1 #1 3.055 0.419 0.874 -0.455 0.000 3.929 0.044 H61 #27 C2 #3 3.811 -0.025 0.023 -0.048 0.000 3.793 0.025 H61 #27 C3 #4 2.697 0.732 1.177 -0.445 0.000 3.793 0.025 H61 #27 C5 #12 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H62 #28 S1 #1 4.254 -0.037 0.016 -0.053 0.000 3.929 0.044 H62 #28 C3 #4 3.382 -0.001 0.102 -0.104 0.000 3.793 0.025 H62 #28 C5 #12 2.567 0.808 1.306 -0.499 0.000 3.599 0.028 H62 #28 H52 #25 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H62 #28 H53 #26 2.675 -0.006 0.079 -0.085 0.000 2.970 0.022 H63 #29 S1 #1 3.190 0.203 0.547 -0.345 0.000 3.929 0.044 H63 #29 C3 #4 3.009 0.169 0.390 -0.221 0.000 3.793 0.025 H63 #29 C4 #11 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H63 #29 C5 #12 2.941 0.113 0.322 -0.209 0.000 3.599 0.028 H63 #29 H43 #23 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022 H63 #29 H52 #25 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIZZUG : 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 9909908391 MOL halgren O E = -50.3841 G = 5.67E-07 MMFF94S 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) -50.38411 Bond Stretching 1.00399 Angle Bending 15.05137 Out-of-Plane Bending 0.01402 Stretch-Bend -1.29680 Bond Torsion Rotatable Bonds 0.01209 Ring Bonds 4.14804 Total Torsion 4.16013 Nonbonded vdW Repulsion 27.99589 vdW Attraction -16.45803 Net vdW 11.53785 Electrostatic -80.85468 RMS gradient = 3.57E-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 ---------------------------------------------------------------------------------------- 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 0.024 8.326 C2 #2 N9 #9 63 10 0 1.378 1.369 0.009 0.034 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 0.091 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 0.021 9.420 N9 #9 C10 #10 10 3 0 1.398 1.369 0.029 0.324 5.829 N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.042 4.664 C10 #10 N11 #11 3 10 0 1.389 1.369 0.020 0.161 5.829 C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.010 12.950 N11 #11 C12 #12 10 1 0 1.432 1.436 -0.004 0.006 4.664 N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663 C12 #12 C13 #13 1 1 0 1.521 1.508 0.013 0.047 4.258 C12 #12 H121 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H122 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #13 H131 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C13 #13 H132 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.0040 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 89.559 88.495 1.064 0.048 1.962 S1 C2 #2 N3 44 63 66 0 115.346 114.516 0.830 0.013 0.854 S1 C2 #2 N9 44 63 10 0 122.076 115.732 6.344 0.938 1.112 N3 C2 #2 N9 66 63 10 0 122.578 127.617 -5.039 0.565 0.981 C2 N3 #3 C4 63 66 64 0 109.752 103.779 5.973 0.904 1.206 N3 C4 #4 C5 66 64 63 0 114.524 111.621 2.903 0.188 1.038 N3 C4 #4 H4 66 64 5 0 119.400 120.478 -1.078 0.018 0.699 C5 C4 #4 H4 63 64 5 0 126.077 126.170 -0.093 0.000 0.501 S1 C5 #5 C4 44 63 64 0 110.819 108.480 2.339 0.101 0.853 S1 C5 #5 N6 44 63 45 0 122.232 114.633 7.599 1.349 1.125 C4 C5 #5 N6 64 63 45 0 126.949 122.725 4.224 0.357 0.940 C5 N6 #6 O7 63 45 32 0 118.452 116.765 1.687 0.082 1.335 C5 N6 #6 O8 63 45 32 0 116.140 116.765 -0.625 0.011 1.335 O7 N6 #6 O8 32 45 32 0 125.408 128.036 -2.628 0.226 1.467 C2 N9 #9 C10 63 10 3 0 126.034 115.381 10.653 2.512 1.091 C2 N9 #9 C13 63 10 1 0 123.217 122.185 1.032 0.022 0.949 C10 N9 #9 C13 3 10 1 0 110.722 119.600 -8.878 1.506 0.821 N9 C10 #10 N11 10 3 10 0 107.595 114.923 -7.328 1.994 1.612 N9 C10 #10 O14 10 3 7 0 130.553 127.152 3.401 0.224 0.907 N11 C10 #10 O14 10 3 7 0 121.852 127.152 -5.300 0.579 0.907 C10 N11 #11 C12 3 10 1 0 112.150 119.600 -7.450 1.051 0.821 C10 N11 #11 H11 3 10 28 0 120.677 120.277 0.400 0.002 0.575 C12 N11 #11 H11 1 10 28 0 127.060 120.066 6.994 0.563 0.552 N11 C12 #12 C13 10 1 1 0 104.212 109.960 -5.748 0.791 1.050 N11 C12 #12 H121 10 1 5 0 109.781 107.646 2.135 0.073 0.740 N11 C12 #12 H122 10 1 5 0 108.505 107.646 0.859 0.012 0.740 C13 C12 #12 H121 1 1 5 0 112.752 110.549 2.203 0.067 0.636 C13 C12 #12 H122 1 1 5 0 112.018 110.549 1.469 0.030 0.636 H121 C12 #12 H122 5 1 5 0 109.380 108.836 0.544 0.003 0.516 N9 C13 #13 C12 10 1 1 0 104.817 109.960 -5.143 0.631 1.050 N9 C13 #13 H131 10 1 5 0 109.018 107.646 1.372 0.030 0.740 N9 C13 #13 H132 10 1 5 0 110.504 107.646 2.858 0.130 0.740 C12 C13 #13 H131 1 1 5 0 111.257 110.549 0.708 0.007 0.636 C12 C13 #13 H132 1 1 5 0 111.740 110.549 1.191 0.020 0.636 H131 C13 #13 H132 5 1 5 0 109.405 108.836 0.569 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 15.0514 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 89.559 1.064 -0.005 -0.008 0.591 C5 S1 #1 C2 63 44 63 0 89.559 1.064 -0.022 -0.035 0.591 S1 C2 #2 N3 44 63 66 0 115.346 0.830 -0.005 -0.005 0.542 N3 C2 #2 S1 66 63 44 0 115.346 0.830 0.006 0.005 0.365 S1 C2 #2 N9 44 63 10 0 122.076 6.344 -0.005 -0.038 0.500 N9 C2 #2 S1 10 63 44 0 122.076 6.344 0.009 0.042 0.300 N3 C2 #2 N9 66 63 10 0 122.578 -5.039 0.006 -0.024 0.300 N9 C2 #2 N3 10 63 66 0 122.578 -5.039 0.009 -0.034 0.300 C2 N3 #3 C4 63 66 64 0 109.752 5.973 0.006 0.020 0.213 C4 N3 #3 C2 64 66 63 0 109.752 5.973 0.015 -0.039 -0.173 N3 C4 #4 C5 66 64 63 0 114.524 2.903 0.015 0.009 0.078 C5 C4 #4 N3 63 64 66 0 114.524 2.903 -0.004 -0.005 0.171 N3 C4 #4 H4 66 64 5 0 119.400 -1.078 0.015 -0.019 0.452 H4 C4 #4 N3 5 64 66 0 119.400 -1.078 0.004 -0.001 0.113 C5 C4 #4 H4 63 64 5 0 126.077 -0.093 -0.004 0.000 0.345 H4 C4 #4 C5 5 64 63 0 126.077 -0.093 0.004 0.000 0.086 S1 C5 #5 C4 44 63 64 0 110.819 2.339 -0.022 -0.076 0.581 C4 C5 #5 S1 64 63 44 0 110.819 2.339 -0.004 -0.010 0.426 S1 C5 #5 N6 44 63 45 0 122.232 7.599 -0.022 -0.213 0.500 N6 C5 #5 S1 45 63 44 0 122.232 7.599 0.016 0.091 0.300 C4 C5 #5 N6 64 63 45 0 126.949 4.224 -0.004 -0.013 0.300 N6 C5 #5 C4 45 63 64 0 126.949 4.224 0.016 0.051 0.300 C5 N6 #6 O7 63 45 32 0 118.452 1.687 0.016 0.020 0.300 O7 N6 #6 C5 32 45 63 0 118.452 1.687 0.004 0.005 0.300 C5 N6 #6 O8 63 45 32 0 116.140 -0.625 0.016 -0.008 0.300 O8 N6 #6 C5 32 45 63 0 116.140 -0.625 0.006 -0.003 0.300 O7 N6 #6 O8 32 45 32 0 125.408 -2.628 0.004 -0.007 0.300 O8 N6 #6 O7 32 45 32 0 125.408 -2.628 0.006 -0.011 0.300 C2 N9 #9 C10 63 10 3 0 126.034 10.653 0.009 0.071 0.300 C10 N9 #9 C2 3 10 63 0 126.034 10.653 0.029 0.230 0.300 C2 N9 #9 C13 63 10 1 0 123.217 1.032 0.009 0.007 0.300 C13 N9 #9 C2 1 10 63 0 123.217 1.032 0.011 0.009 0.300 C10 N9 #9 C13 3 10 1 0 110.722 -8.878 0.029 -0.217 0.340 C13 N9 #9 C10 1 10 3 0 110.722 -8.878 0.011 0.005 -0.021 N9 C10 #10 N11 10 3 10 0 107.595 -7.328 0.029 -0.553 1.050 N11 C10 #10 N9 10 3 10 0 107.595 -7.328 0.020 -0.386 1.050 N9 C10 #10 O14 10 3 7 0 130.553 3.401 0.029 0.086 0.353 O14 C10 #10 N9 7 3 10 0 130.553 3.401 -0.003 -0.022 0.771 N11 C10 #10 O14 10 3 7 0 121.852 -5.300 0.020 -0.094 0.353 O14 C10 #10 N11 7 3 10 0 121.852 -5.300 -0.003 0.034 0.771 C10 N11 #11 C12 3 10 1 0 112.150 -7.450 0.020 -0.127 0.340 C12 N11 #11 C10 1 10 3 0 112.150 -7.450 -0.004 -0.002 -0.021 C10 N11 #11 H11 3 10 28 0 120.677 0.400 0.020 0.003 0.137 H11 N11 #11 C10 28 10 3 0 120.677 0.400 -0.003 0.000 0.066 C12 N11 #11 H11 1 10 28 0 127.060 6.994 -0.004 -0.012 0.155 H11 N11 #11 C12 28 10 1 0 127.060 6.994 -0.003 0.003 -0.051 N11 C12 #12 C13 10 1 1 0 104.212 -5.748 -0.004 0.021 0.338 C13 C12 #12 N11 1 1 10 0 104.212 -5.748 0.013 -0.034 0.187 N11 C12 #12 H121 10 1 5 0 109.781 2.135 -0.004 -0.006 0.261 H121 C12 #12 N11 5 1 10 0 109.781 2.135 0.000 0.000 0.043 N11 C12 #12 H122 10 1 5 0 108.505 0.859 -0.004 -0.002 0.261 H122 C12 #12 N11 5 1 10 0 108.505 0.859 0.001 0.000 0.043 C13 C12 #12 H121 1 1 5 0 112.752 2.203 0.013 0.016 0.227 H121 C12 #12 C13 5 1 1 0 112.752 2.203 0.000 0.000 0.070 C13 C12 #12 H122 1 1 5 0 112.018 1.469 0.013 0.010 0.227 H122 C12 #12 C13 5 1 1 0 112.018 1.469 0.001 0.000 0.070 H121 C12 #12 H122 5 1 5 0 109.380 0.544 0.000 0.000 0.115 H122 C12 #12 H121 5 1 5 0 109.380 0.544 0.001 0.000 0.115 N9 C13 #13 C12 10 1 1 0 104.817 -5.143 0.011 -0.050 0.338 C12 C13 #13 N9 1 1 10 0 104.817 -5.143 0.013 -0.030 0.187 N9 C13 #13 H131 10 1 5 0 109.018 1.372 0.011 0.010 0.261 H131 C13 #13 N9 5 1 10 0 109.018 1.372 0.002 0.000 0.043 N9 C13 #13 H132 10 1 5 0 110.504 2.858 0.011 0.021 0.261 H132 C13 #13 N9 5 1 10 0 110.504 2.858 0.002 0.001 0.043 C12 C13 #13 H131 1 1 5 0 111.257 0.708 0.013 0.005 0.227 H131 C13 #13 C12 5 1 1 0 111.257 0.708 0.002 0.000 0.070 C12 C13 #13 H132 1 1 5 0 111.740 1.191 0.013 0.008 0.227 H132 C13 #13 C12 5 1 1 0 111.740 1.191 0.002 0.000 0.070 H131 C13 #13 H132 5 1 5 0 109.405 0.569 0.002 0.000 0.115 H132 C13 #13 H131 5 1 5 0 109.405 0.569 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2968 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.264 0.000 0.050 S1 C2 N9 N3 #3 44 63 10 66 -0.282 0.000 0.050 N3 C2 N9 S1 #1 66 63 10 44 0.283 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 0.000 0.000 0.050 C4 C5 N6 S1 #1 64 63 45 44 0.000 0.000 0.050 C5 N6 O7 O8 #8 63 45 32 32 0.000 0.000 0.150 C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150 O7 N6 O8 C5 #5 32 45 32 63 0.000 0.000 0.150 C2 N9 C10 C13 #13 63 10 3 1 1.740 0.001 0.015 C2 N9 C13 C10 #10 63 10 1 3 -1.682 0.001 0.015 C10 N9 C13 C2 #2 3 10 1 63 1.504 0.001 0.015 N9 C10 N11 O14 #14 10 3 10 7 0.000 0.000 0.113 N9 C10 O14 N11 #11 10 3 7 10 0.000 0.000 0.113 N11 C10 O14 N9 #9 10 3 7 10 0.000 0.000 0.113 C10 N11 C12 H11 #16 3 10 1 28 3.100 0.003 0.015 C10 N11 H11 C12 #12 3 10 28 1 -3.339 0.004 0.015 C12 N11 H11 C10 #10 1 10 28 3 3.599 0.004 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0140 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.206 0.000 0.000 7.000 0.000 S1 C2 #2 N9 #9 C10 44 63 10 3 0 -1.939 0.007 0.000 6.000 0.000 S1 C2 #2 N9 #9 C13 44 63 10 1 0 -179.859 0.000 0.000 6.000 0.000 S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.000 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.971 0.000 0.000 7.000 0.000 S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.171 0.000 0.000 1.800 0.000 S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.858 0.000 0.000 1.800 0.000 C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.094 0.000 0.000 7.000 0.000 C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.944 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.129 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.898 0.000 0.000 7.000 0.000 C2 N9 #9 C10 #10 N11 63 10 3 10 0 179.662 0.000 0.000 6.000 0.000 C2 N9 #9 C10 #10 O14 63 10 3 7 0 -0.327 0.000 0.000 6.000 0.000 C2 N9 #9 C13 #13 C12 63 10 1 1 0 -175.991 0.003 0.000 0.000 0.300 C2 N9 #9 C13 #13 H131 63 10 1 5 0 64.809 0.005 0.000 0.000 0.300 C2 N9 #9 C13 #13 H132 63 10 1 5 0 -55.462 0.004 0.000 0.000 0.300 N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.179 0.000 0.000 7.000 0.000 N3 C2 #2 N9 #9 C10 66 63 10 3 0 178.396 0.005 0.000 6.000 0.000 N3 C2 #2 N9 #9 C13 66 63 10 1 0 0.476 0.000 0.000 6.000 0.000 N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.960 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.892 0.000 0.000 7.000 0.000 C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.784 0.000 0.000 1.800 0.000 C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.187 0.000 0.000 1.800 0.000 C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.867 0.000 0.000 7.000 0.000 N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.011 0.000 0.000 7.000 0.000 N9 C10 #10 N11 #11 C12 10 3 10 1 5 -2.718 0.013 0.000 6.000 0.000 N9 C10 #10 N11 #11 H11 10 3 10 28 0 -179.113 0.002 0.000 3.706 1.254 N9 C13 #13 C12 #12 N11 10 1 1 10 5 -6.987 1.638 0.200 -0.800 1.500 N9 C13 #13 C12 #12 H121 10 1 1 5 0 -125.985 0.408 0.000 0.000 0.418 N9 C13 #13 C12 #12 H122 10 1 1 5 0 110.115 0.391 0.000 0.000 0.418 C10 N9 #9 C13 #13 C12 3 10 1 1 5 5.807 0.000 0.000 0.000 0.000 C10 N9 #9 C13 #13 H131 3 10 1 5 0 -113.393 0.511 -2.334 1.517 -0.065 C10 N9 #9 C13 #13 H132 3 10 1 5 0 126.336 0.446 -2.334 1.517 -0.065 C10 N11 #11 C12 #12 C13 3 10 1 1 5 6.138 0.000 0.000 0.000 0.000 C10 N11 #11 C12 #12 H121 3 10 1 5 0 127.139 0.439 -2.334 1.517 -0.065 C10 N11 #11 C12 #12 H122 3 10 1 5 0 -113.373 0.511 -2.334 1.517 -0.065 N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.198 0.009 0.000 6.000 0.000 N11 C12 #12 C13 #13 H131 10 1 1 5 0 110.696 0.394 0.000 0.000 0.418 N11 C12 #12 C13 #13 H132 10 1 1 5 0 -126.693 0.405 0.000 0.000 0.418 C12 N11 #11 C10 #10 O14 1 10 3 7 0 177.272 0.014 -0.491 6.218 0.000 C13 N9 #9 C10 #10 O14 1 10 3 7 0 177.812 0.009 -0.491 6.218 0.000 C13 C12 #12 N11 #11 H11 1 1 10 28 0 -177.748 0.001 0.750 -0.404 0.369 O14 C10 #10 N11 #11 H11 7 3 10 28 0 0.877 0.828 1.168 4.857 -0.341 H11 N11 #11 C12 #12 H121 28 10 1 5 0 -56.747 -0.904 -0.982 -0.207 0.166 H11 N11 #11 C12 #12 H122 28 10 1 5 0 62.741 -0.879 -0.982 -0.207 0.166 H121 C12 #12 C13 #13 H131 5 1 1 5 0 -8.302 0.553 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 114.308 -0.761 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H131 5 1 1 5 0 -132.201 -0.431 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H132 5 1 1 5 0 -9.591 0.538 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.1601 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.305 11.538 27.996 -16.458 -80.855 0.012 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.410 4.115 0.069 N6 #6 N3 #3 3.691 -0.063 0.116 -0.180 -36.125 3.850 0.068 O7 #7 S1 #1 2.940 3.016 4.996 -1.980 3.465 4.075 0.120 O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.157 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 3.232 -1.204 -3.511 3.955 0.064 N9 #9 C4 #4 3.531 0.041 0.375 -0.334 -2.277 4.055 0.068 N9 #9 C5 #5 3.755 -0.046 0.178 -0.224 -3.331 4.055 0.068 C10 #10 S1 #1 3.126 2.211 3.957 -1.745 -4.329 4.198 0.129 C10 #10 N3 #3 3.674 -0.063 0.110 -0.173 -26.089 3.823 0.067 C10 #10 C4 #4 4.679 -0.044 0.012 -0.056 3.741 4.095 0.067 C10 #10 C5 #5 4.577 -0.049 0.016 -0.065 5.943 4.095 0.067 N11 #11 S1 #1 4.492 -0.109 0.048 -0.158 4.271 4.162 0.130 N11 #11 C2 #2 3.585 0.010 0.313 -0.303 -22.116 4.055 0.068 C12 #12 S1 #1 5.021 -0.065 0.012 -0.077 -1.572 4.180 0.128 C12 #12 C2 #2 3.686 -0.023 0.233 -0.256 8.846 4.075 0.067 C12 #12 N3 #3 4.338 -0.044 0.012 -0.056 -12.837 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 2.883 0.884 1.683 -0.800 -14.406 3.795 0.067 C13 #13 C4 #4 4.250 -0.062 0.039 -0.101 1.789 4.075 0.067 O14 #14 S1 #1 2.957 2.390 4.086 -1.696 5.036 4.040 0.113 O14 #14 C2 #2 3.006 0.689 1.364 -0.675 -20.535 3.916 0.061 O14 #14 C12 #12 3.491 -0.049 0.162 -0.211 -12.031 3.747 0.067 O14 #14 C13 #13 3.535 -0.056 0.139 -0.195 -11.884 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 3.322 -0.033 0.028 -0.060 8.201 3.276 0.033 H11 #16 O14 #14 2.554 -0.018 0.011 -0.028 -20.173 2.443 0.019 H121 #17 N9 #9 3.160 0.002 0.132 -0.130 0.000 3.563 0.030 H121 #17 C10 #10 3.117 0.031 0.180 -0.149 0.000 3.633 0.027 H121 #17 H11 #16 2.572 -0.013 0.059 -0.072 0.000 2.792 0.021 H122 #18 N9 #9 3.042 0.040 0.206 -0.166 0.000 3.563 0.030 H122 #18 C10 #10 3.015 0.080 0.264 -0.184 0.000 3.633 0.027 H122 #18 H11 #16 2.582 -0.014 0.056 -0.070 0.000 2.792 0.021 H131 #19 C2 #2 2.817 0.435 0.772 -0.337 0.000 3.793 0.025 H131 #19 N3 #3 2.939 0.018 0.181 -0.163 0.000 3.368 0.034 H131 #19 C10 #10 3.023 0.075 0.256 -0.181 0.000 3.633 0.027 H131 #19 N11 #11 3.020 0.051 0.225 -0.174 0.000 3.563 0.030 H131 #19 H121 #17 2.345 0.159 0.359 -0.200 0.000 2.970 0.022 H131 #19 H122 #18 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H132 #20 C2 #2 2.780 0.513 0.881 -0.367 0.000 3.793 0.025 H132 #20 N3 #3 2.833 0.070 0.276 -0.207 0.000 3.368 0.034 H132 #20 C10 #10 3.124 0.029 0.176 -0.147 0.000 3.633 0.027 H132 #20 N11 #11 3.136 0.008 0.144 -0.137 0.000 3.563 0.030 H132 #20 H121 #17 2.900 -0.021 0.029 -0.050 0.000 2.970 0.022 H132 #20 H122 #18 2.342 0.162 0.364 -0.201 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COBKIN01: 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 9909908391 MOL halgren O E = 9.7683 G = 8.19E-07 MMFF94S 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) 9.76832 Bond Stretching 1.23477 Angle Bending 4.82555 Out-of-Plane Bending 0.01482 Stretch-Bend 0.33299 Bond Torsion Rotatable Bonds -0.24560 Ring Bonds 3.96190 Total Torsion 3.71629 Nonbonded vdW Repulsion 30.92144 vdW Attraction -19.61120 Net vdW 11.31024 Electrostatic -11.66633 RMS gradient = 3.11E-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 0.029 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 0.007 12.950 O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.041 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 0.512 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 1.368 1.369 -0.001 0.001 5.829 N2 #6 H1 #14 10 28 0 1.012 1.015 -0.003 0.005 6.663 N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.013 6.663 C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.118 3.969 C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.218 4.593 C1 #7 C4 #10 22 3 0 1.487 1.465 0.022 0.151 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 = 1.2348 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.053 105.422 2.631 0.243 1.629 C4 O3 #3 C5 3 6 1 0 115.514 108.055 7.459 1.067 0.923 O1 N1 #5 C1 6 8 22 0 110.319 107.100 3.219 0.323 1.456 O1 N1 #5 C2 6 8 22 0 107.527 107.100 0.427 0.006 1.456 C1 N1 #5 C2 22 8 22 3 61.908 57.087 4.821 0.103 0.209 C3 N2 #6 H1 3 10 28 0 120.426 120.277 0.149 0.000 0.575 C3 N2 #6 H2 3 10 28 0 119.119 120.277 -1.158 0.017 0.575 H1 N2 #6 H2 28 10 28 0 120.393 115.630 4.763 0.209 0.435 N1 C1 #7 C2 8 22 22 3 57.562 61.507 -3.945 0.062 0.176 N1 C1 #7 C3 8 22 3 0 114.589 112.261 2.328 0.125 1.072 N1 C1 #7 C4 8 22 3 0 117.074 112.261 4.813 0.526 1.072 C2 C1 #7 C3 22 22 3 0 117.005 119.252 -2.247 0.097 0.861 C2 C1 #7 C4 22 22 3 0 118.613 119.252 -0.639 0.008 0.861 C3 C1 #7 C4 3 22 3 0 117.907 122.977 -5.070 0.478 0.819 N1 C2 #8 C1 8 22 22 3 60.531 61.507 -0.976 0.004 0.176 N1 C2 #8 H3 8 22 5 0 118.184 115.758 2.426 0.079 0.621 N1 C2 #8 H4 8 22 5 0 116.262 115.758 0.504 0.003 0.621 C1 C2 #8 H3 22 22 5 0 118.609 117.875 0.734 0.007 0.583 C1 C2 #8 H4 22 22 5 0 118.169 117.875 0.294 0.001 0.583 H3 C2 #8 H4 5 22 5 0 114.583 114.938 -0.355 0.001 0.242 O2 C3 #9 N2 7 3 10 0 121.594 127.152 -5.558 0.638 0.907 O2 C3 #9 C1 7 3 22 0 121.588 121.851 -0.263 0.002 1.093 N2 C3 #9 C1 10 3 22 0 116.817 113.651 3.166 0.231 1.076 O3 C4 #10 O4 6 3 7 0 125.627 124.425 1.202 0.036 1.155 O3 C4 #10 C1 6 3 22 0 111.717 110.826 0.891 0.022 1.276 O4 C4 #10 C1 7 3 22 0 122.647 121.851 0.796 0.015 1.093 O3 C5 #11 C6 6 1 1 0 110.035 108.133 1.902 0.078 0.992 O3 C5 #11 H8 6 1 5 0 111.442 108.577 2.865 0.138 0.781 O3 C5 #11 H9 6 1 5 0 107.001 108.577 -1.576 0.043 0.781 C6 C5 #11 H8 1 1 5 0 111.527 110.549 0.978 0.013 0.636 C6 C5 #11 H9 1 1 5 0 109.625 110.549 -0.924 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 0 110.543 110.549 -0.006 0.000 0.636 C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636 C5 C6 #12 H12 1 1 5 0 111.044 110.549 0.495 0.003 0.636 H10 C6 #12 H11 5 1 5 0 108.857 108.836 0.021 0.000 0.516 H10 C6 #12 H12 5 1 5 0 106.864 108.836 -1.972 0.045 0.516 H11 C6 #12 H12 5 1 5 0 108.632 108.836 -0.204 0.000 0.516 O1 C7 #13 H5 6 1 5 0 110.471 108.577 1.894 0.061 0.781 O1 C7 #13 H6 6 1 5 0 110.537 108.577 1.960 0.065 0.781 O1 C7 #13 H7 6 1 5 0 108.268 108.577 -0.309 0.002 0.781 H5 C7 #13 H6 5 1 5 0 110.334 108.836 1.498 0.025 0.516 H5 C7 #13 H7 5 1 5 0 108.541 108.836 -0.295 0.001 0.516 H6 C7 #13 H7 5 1 5 0 108.621 108.836 -0.215 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8255 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 108.053 2.631 0.009 0.018 0.300 C7 O1 #1 N1 1 6 8 0 108.053 2.631 0.005 0.009 0.300 C4 O3 #3 C5 3 6 1 0 115.514 7.459 0.010 0.047 0.252 C5 O3 #3 C4 1 6 3 0 115.514 7.459 0.016 -0.044 -0.153 O1 N1 #5 C1 6 8 22 0 110.319 3.219 0.009 0.022 0.300 C1 N1 #5 O1 22 8 6 0 110.319 3.219 0.043 0.104 0.300 O1 N1 #5 C2 6 8 22 0 107.527 0.427 0.009 0.003 0.300 C2 N1 #5 O1 22 8 6 0 107.527 0.427 -0.003 -0.001 0.300 C1 N1 #5 C2 22 8 22 5 61.908 4.821 0.043 0.156 0.300 C2 N1 #5 C1 22 8 22 5 61.908 4.821 -0.003 -0.011 0.300 C3 N2 #6 H1 3 10 28 0 120.426 0.149 -0.001 0.000 0.137 H1 N2 #6 C3 28 10 3 0 120.426 0.149 -0.003 0.000 0.066 C3 N2 #6 H2 3 10 28 0 119.119 -1.158 -0.001 0.000 0.137 H2 N2 #6 C3 28 10 3 0 119.119 -1.158 -0.005 0.001 0.066 H1 N2 #6 H2 28 10 28 0 120.393 4.763 -0.003 -0.003 0.081 H2 N2 #6 H1 28 10 28 0 120.393 4.763 -0.005 -0.005 0.081 N1 C1 #7 C2 8 22 22 5 57.562 -3.945 0.043 -0.127 0.300 C2 C1 #7 N1 22 22 8 5 57.562 -3.945 0.021 -0.062 0.300 N1 C1 #7 C3 8 22 3 0 114.589 2.328 0.043 0.075 0.300 C3 C1 #7 N1 3 22 8 0 114.589 2.328 0.026 0.046 0.300 N1 C1 #7 C4 8 22 3 0 117.074 4.813 0.043 0.155 0.300 C4 C1 #7 N1 3 22 8 0 117.074 4.813 0.022 0.079 0.300 C2 C1 #7 C3 22 22 3 0 117.005 -2.247 0.021 -0.035 0.300 C3 C1 #7 C2 3 22 22 0 117.005 -2.247 0.026 -0.045 0.300 C2 C1 #7 C4 22 22 3 0 118.613 -0.639 0.021 -0.010 0.300 C4 C1 #7 C2 3 22 22 0 118.613 -0.639 0.022 -0.011 0.300 C3 C1 #7 C4 3 22 3 0 117.907 -5.070 0.026 -0.101 0.300 C4 C1 #7 C3 3 22 3 0 117.907 -5.070 0.022 -0.083 0.300 N1 C2 #8 C1 8 22 22 5 60.531 -0.976 -0.003 0.002 0.300 C1 C2 #8 N1 22 22 8 5 60.531 -0.976 0.021 -0.015 0.300 N1 C2 #8 H3 8 22 5 0 118.184 2.426 -0.003 -0.006 0.300 H3 C2 #8 N1 5 22 8 0 118.184 2.426 0.002 0.001 0.100 N1 C2 #8 H4 8 22 5 0 116.262 0.504 -0.003 -0.001 0.300 H4 C2 #8 N1 5 22 8 0 116.262 0.504 0.001 0.000 0.100 C1 C2 #8 H3 22 22 5 0 118.609 0.734 0.021 0.004 0.108 H3 C2 #8 C1 5 22 22 0 118.609 0.734 0.002 0.001 0.181 C1 C2 #8 H4 22 22 5 0 118.169 0.294 0.021 0.002 0.108 H4 C2 #8 C1 5 22 22 0 118.169 0.294 0.001 0.000 0.181 H3 C2 #8 H4 5 22 5 0 114.583 -0.355 0.002 0.000 0.254 H4 C2 #8 H3 5 22 5 0 114.583 -0.355 0.001 0.000 0.254 O2 C3 #9 N2 7 3 10 0 121.594 -5.558 0.003 -0.029 0.771 N2 C3 #9 O2 10 3 7 0 121.594 -5.558 -0.001 0.006 0.353 O2 C3 #9 C1 7 3 22 0 121.588 -0.263 0.003 -0.001 0.300 C1 C3 #9 O2 22 3 7 0 121.588 -0.263 0.026 -0.005 0.300 N2 C3 #9 C1 10 3 22 0 116.817 3.166 -0.001 -0.003 0.300 C1 C3 #9 N2 22 3 10 0 116.817 3.166 0.026 0.063 0.300 O3 C4 #10 O4 6 3 7 0 125.627 1.202 0.010 0.015 0.494 O4 C4 #10 O3 7 3 6 0 125.627 1.202 0.003 0.005 0.578 O3 C4 #10 C1 6 3 22 0 111.717 0.891 0.010 0.007 0.300 C1 C4 #10 O3 22 3 6 0 111.717 0.891 0.022 0.015 0.300 O4 C4 #10 C1 7 3 22 0 122.647 0.796 0.003 0.002 0.300 C1 C4 #10 O4 22 3 7 0 122.647 0.796 0.022 0.013 0.300 O3 C5 #11 C6 6 1 1 0 110.035 1.902 0.016 0.031 0.417 C6 C5 #11 O3 1 1 6 0 110.035 1.902 0.009 0.008 0.173 O3 C5 #11 H8 6 1 5 0 111.442 2.865 0.016 0.049 0.436 H8 C5 #11 O3 5 1 6 0 111.442 2.865 0.003 0.000 0.013 O3 C5 #11 H9 6 1 5 0 107.001 -1.576 0.016 -0.027 0.436 H9 C5 #11 O3 5 1 6 0 107.001 -1.576 0.002 0.000 0.013 C6 C5 #11 H8 1 1 5 0 111.527 0.978 0.009 0.005 0.227 H8 C5 #11 C6 5 1 1 0 111.527 0.978 0.003 0.001 0.070 C6 C5 #11 H9 1 1 5 0 109.625 -0.924 0.009 -0.005 0.227 H9 C5 #11 C6 5 1 1 0 109.625 -0.924 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 0 110.543 -0.006 0.009 0.000 0.227 H10 C6 #12 C5 5 1 1 0 110.543 -0.006 0.002 0.000 0.070 C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227 H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070 C5 C6 #12 H12 1 1 5 0 111.044 0.495 0.009 0.003 0.227 H12 C6 #12 C5 5 1 1 0 111.044 0.495 0.002 0.000 0.070 H10 C6 #12 H11 5 1 5 0 108.857 0.021 0.002 0.000 0.115 H11 C6 #12 H10 5 1 5 0 108.857 0.021 0.001 0.000 0.115 H10 C6 #12 H12 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115 H12 C6 #12 H10 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115 H11 C6 #12 H12 5 1 5 0 108.632 -0.204 0.001 0.000 0.115 H12 C6 #12 H11 5 1 5 0 108.632 -0.204 0.002 0.000 0.115 O1 C7 #13 H5 6 1 5 0 110.471 1.894 0.005 0.010 0.436 H5 C7 #13 O1 5 1 6 0 110.471 1.894 0.002 0.000 0.013 O1 C7 #13 H6 6 1 5 0 110.537 1.960 0.005 0.010 0.436 H6 C7 #13 O1 5 1 6 0 110.537 1.960 0.002 0.000 0.013 O1 C7 #13 H7 6 1 5 0 108.268 -0.309 0.005 -0.002 0.436 H7 C7 #13 O1 5 1 6 0 108.268 -0.309 0.000 0.000 0.013 H5 C7 #13 H6 5 1 5 0 110.334 1.498 0.002 0.001 0.115 H6 C7 #13 H5 5 1 5 0 110.334 1.498 0.002 0.001 0.115 H5 C7 #13 H7 5 1 5 0 108.541 -0.295 0.002 0.000 0.115 H7 C7 #13 H5 5 1 5 0 108.541 -0.295 0.000 0.000 0.115 H6 C7 #13 H7 5 1 5 0 108.621 -0.215 0.002 0.000 0.115 H7 C7 #13 H6 5 1 5 0 108.621 -0.215 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3330 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C2 #8 6 8 22 22 -60.447 0.000 0.000 O1 N1 C2 C1 #7 6 8 22 22 58.813 0.000 0.000 C1 N1 C2 O1 #1 22 8 22 6 -67.623 0.000 0.000 C3 N2 H1 H2 #15 3 10 28 28 2.483 0.002 0.015 C3 N2 H2 H1 #14 3 10 28 28 -2.450 0.002 0.015 H1 N2 H2 C3 #9 28 10 28 3 2.482 0.002 0.015 O2 C3 N2 C1 #7 7 3 10 22 -0.355 0.000 0.130 O2 C3 C1 N2 #6 7 3 22 10 0.355 0.000 0.130 N2 C3 C1 O2 #2 10 3 22 7 -0.338 0.000 0.130 O3 C4 O4 C1 #7 6 3 7 22 -1.004 0.003 0.130 O3 C4 C1 O4 #4 6 3 22 7 0.878 0.002 0.130 O4 C4 C1 O3 #3 7 3 22 6 -0.969 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0148 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.577 0.220 0.000 0.000 0.297 O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.915 0.126 0.000 0.000 0.297 O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.626 0.282 0.000 0.000 0.297 O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.135 0.249 0.000 0.000 0.297 O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.599 0.293 0.000 0.000 0.297 O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.849 0.173 0.000 0.000 0.297 O2 C3 #9 N2 #6 H1 7 3 10 28 0 177.123 0.011 1.168 4.857 -0.341 O2 C3 #9 N2 #6 H2 7 3 10 28 0 -0.034 0.827 1.168 4.857 -0.341 O2 C3 #9 C1 #7 N1 7 3 22 8 0 -156.425 0.198 0.000 0.400 0.400 O2 C3 #9 C1 #7 C2 7 3 22 22 0 -91.821 0.619 0.000 0.400 0.400 O2 C3 #9 C1 #7 C4 7 3 22 3 0 59.600 0.298 0.000 0.400 0.400 O3 C4 #10 C1 #7 N1 6 3 22 8 0 -78.306 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C2 6 3 22 22 0 -144.266 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C3 6 3 22 3 0 64.779 0.000 0.000 0.000 0.000 O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.786 0.226 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.545 0.006 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.646 0.370 -0.654 1.072 0.279 O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.221 -0.253 0.682 7.184 -0.935 O4 C4 #10 C1 #7 N1 7 3 22 8 0 100.650 0.692 0.000 0.400 0.400 O4 C4 #10 C1 #7 C2 7 3 22 22 0 34.690 0.281 0.000 0.400 0.400 O4 C4 #10 C1 #7 C3 7 3 22 3 0 -116.264 0.718 0.000 0.400 0.400 N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.175 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.232 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.904 0.000 0.000 0.000 0.200 N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.044 0.214 0.000 0.000 0.236 N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.898 0.205 0.000 0.000 0.236 N1 C1 #7 C3 #9 N2 8 22 3 10 0 23.177 0.000 0.000 0.000 0.000 N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.265 0.194 0.000 0.000 0.236 N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.521 0.204 0.000 0.000 0.236 N2 C3 #9 C1 #7 C2 10 3 22 22 0 87.782 0.000 0.000 0.000 0.000 N2 C3 #9 C1 #7 C4 10 3 22 3 0 -120.798 0.000 0.000 0.000 0.000 C1 N1 #5 O1 #1 C7 22 8 6 1 0 139.165 -0.745 0.900 -1.100 -0.500 C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.735 0.272 0.000 0.000 0.297 C1 N1 #5 C2 #8 H4 22 8 22 5 0 -109.015 0.273 0.000 0.000 0.297 C1 C3 #9 N2 #6 H1 22 3 10 28 0 -2.479 0.011 0.000 6.000 0.000 C1 C3 #9 N2 #6 H2 22 3 10 28 0 -179.637 0.000 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 -155.017 -0.339 0.900 -1.100 -0.500 C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.508 0.266 0.000 0.000 0.297 C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.203 0.270 0.000 0.000 0.297 C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.691 0.126 0.000 0.000 0.236 C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.633 0.235 0.000 0.000 0.236 C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.602 -0.158 -0.547 0.000 0.320 C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.650 0.420 0.572 0.000 -0.304 C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.364 -0.089 0.572 0.000 -0.304 C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.522 0.235 0.000 0.000 0.236 C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.580 0.127 0.000 0.000 0.236 H8 C5 #11 C6 #12 H10 5 1 1 5 0 -179.989 0.000 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.252 -0.809 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.557 -0.861 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.629 -0.863 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.130 -0.806 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.939 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.7163 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.602 11.310 30.921 -19.611 -11.666 -0.246 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.096 0.047 0.424 -0.377 8.169 3.558 0.076 O3 #3 O2 #2 3.618 -0.074 0.055 -0.129 22.187 3.526 0.076 O4 #4 O1 #1 3.290 -0.057 0.182 -0.240 10.202 3.526 0.076 O4 #4 O2 #2 3.725 -0.067 0.033 -0.100 28.577 3.493 0.076 N1 #5 O2 #2 3.627 -0.060 0.123 -0.183 16.060 3.805 0.067 N1 #5 O3 #3 3.140 0.255 0.753 -0.497 13.967 3.827 0.069 N1 #5 O4 #4 3.371 0.006 0.301 -0.295 17.261 3.805 0.067 N2 #6 O1 #1 4.058 -0.059 0.025 -0.084 11.639 3.742 0.071 N2 #6 O3 #3 3.680 -0.071 0.088 -0.159 30.628 3.742 0.071 N2 #6 N1 #5 2.785 2.425 3.823 -1.398 29.237 3.962 0.072 C2 #8 O2 #2 3.314 0.023 0.330 -0.307 1.773 3.776 0.066 C2 #8 O3 #3 3.679 -0.065 0.101 -0.166 1.206 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 3.321 0.137 0.559 -0.422 2.483 3.938 0.070 C3 #9 O1 #1 3.731 -0.067 0.085 -0.151 -7.471 3.799 0.067 C3 #9 O3 #3 3.026 0.430 1.018 -0.588 -21.934 3.799 0.067 C3 #9 O4 #4 3.479 -0.040 0.184 -0.224 -25.345 3.776 0.066 C4 #10 O1 #1 2.691 2.084 3.329 -1.245 -11.775 3.799 0.067 C4 #10 O2 #2 3.071 0.290 0.793 -0.503 -32.752 3.776 0.066 C4 #10 N2 #6 3.567 -0.026 0.240 -0.266 -39.662 3.938 0.070 C5 #11 O1 #1 4.069 -0.057 0.025 -0.083 -4.064 3.771 0.068 C5 #11 O4 #4 2.712 1.610 2.685 -1.075 -14.389 3.747 0.067 C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.623 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 4.371 -0.052 0.019 -0.071 13.249 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 3.281 0.027 0.343 -0.316 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 3.130 0.494 1.118 -0.624 0.000 3.961 0.068 C7 #13 O3 #3 3.857 -0.066 0.051 -0.117 -10.233 3.771 0.068 C7 #13 N2 #6 4.510 -0.044 0.011 -0.055 -16.311 3.914 0.070 C7 #13 C1 #7 3.542 -0.008 0.272 -0.281 3.067 3.961 0.068 C7 #13 C2 #8 3.552 -0.012 0.263 -0.276 -0.813 3.961 0.068 C7 #13 C3 #9 4.582 -0.042 0.010 -0.052 12.646 3.961 0.068 C7 #13 C4 #10 3.859 -0.066 0.094 -0.161 17.125 3.961 0.068 C7 #13 C6 #12 4.356 -0.052 0.018 -0.070 0.000 3.938 0.068 H1 #14 N1 #5 2.386 -0.004 0.064 -0.068 -20.979 2.657 0.017 H1 #14 C1 #7 2.594 0.258 0.569 -0.311 5.506 3.299 0.033 H1 #14 C2 #8 3.298 -0.033 0.033 -0.066 -1.541 3.299 0.033 H2 #15 O2 #2 2.506 -0.019 0.014 -0.032 -20.550 2.443 0.019 H2 #15 C1 #7 3.363 -0.032 0.026 -0.058 4.266 3.299 0.033 H3 #16 O1 #1 2.446 0.702 1.216 -0.514 -1.796 3.325 0.035 H3 #16 O4 #4 2.737 0.093 0.327 -0.235 -6.792 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 2.774 0.336 0.651 -0.315 6.350 3.633 0.027 H3 #16 C7 #13 3.772 -0.026 0.015 -0.041 2.433 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 3.323 -0.036 0.031 -0.066 -5.612 3.280 0.036 H4 #17 N2 #6 3.343 -0.024 0.066 -0.090 -7.830 3.563 0.030 H4 #17 C3 #9 2.734 0.408 0.754 -0.346 5.635 3.633 0.027 H4 #17 C4 #10 3.502 -0.026 0.044 -0.070 5.048 3.633 0.027 H5 #18 O3 #3 3.551 -0.031 0.015 -0.046 0.000 3.325 0.035 H5 #18 N1 #5 2.589 0.894 1.419 -0.526 0.000 3.667 0.028 H5 #18 C1 #7 3.590 -0.027 0.032 -0.059 0.000 3.633 0.027 H5 #18 C4 #10 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027 H6 #19 N1 #5 2.590 0.888 1.412 -0.524 0.000 3.667 0.028 H6 #19 C2 #8 3.719 -0.027 0.020 -0.047 0.000 3.633 0.027 H7 #20 N1 #5 3.286 -0.005 0.109 -0.113 0.000 3.667 0.028 H8 #21 O4 #4 2.445 0.611 1.096 -0.485 0.000 3.280 0.036 H8 #21 C4 #10 2.537 0.998 1.556 -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 3.657 -0.028 0.010 -0.038 0.000 3.325 0.035 H10 #23 O3 #3 2.653 0.220 0.525 -0.306 0.000 3.325 0.035 H10 #23 C4 #10 3.537 -0.027 0.039 -0.065 0.000 3.633 0.027 H10 #23 C7 #13 3.771 -0.026 0.015 -0.041 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 3.402 -0.034 0.026 -0.061 0.000 3.325 0.035 H12 #25 O3 #3 2.713 0.146 0.410 -0.265 0.000 3.325 0.035 H12 #25 O4 #4 2.822 0.037 0.230 -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 0.029 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: COJFIQ : N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 9909908391 MOL halgren O E = 76.3773 G = 5.79E-07 MMFF94S 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) 76.37728 Bond Stretching 2.30602 Angle Bending 11.90110 Out-of-Plane Bending 0.01306 Stretch-Bend -0.48392 Bond Torsion Rotatable Bonds 2.55347 Ring Bonds 0.03263 Total Torsion 2.58609 Nonbonded vdW Repulsion 37.14084 vdW Attraction -19.33444 Net vdW 17.80640 Electrostatic 42.24852 RMS gradient = 2.90E-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 1.344 1.326 0.018 0.176 7.432 N1 #1 C6 #6 58 37 0 1.355 1.326 0.029 0.433 7.432 N1 #1 H1 #13 58 36 0 1.018 1.019 -0.001 0.000 6.610 C2 #2 N3 #3 37 38 0 1.348 1.333 0.015 0.091 5.737 C2 #2 H2 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 N3 #3 C4 #4 38 78 0 1.365 1.366 -0.001 0.001 6.218 C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.108 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 1.417 1.375 0.042 0.802 6.719 C5 #5 N7 #8 78 81 0 1.394 1.381 0.013 0.064 5.046 C6 #6 N6 #7 37 40 0 1.380 1.398 -0.018 0.145 6.168 N6 #7 C10 #11 40 1 0 1.465 1.446 0.019 0.122 4.922 N6 #7 C11 #12 40 1 0 1.463 1.446 0.017 0.098 4.922 N7 #8 C8 #9 81 80 0 1.344 1.335 0.009 0.050 8.237 N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.004 6.980 C8 #9 N9 #10 80 81 0 1.334 1.335 -0.001 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 0.004 6.980 C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.002 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 0.001 4.766 C11 #12 H13 #20 1 5 0 1.095 1.093 0.002 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 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3060 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 125.042 122.710 2.332 0.117 0.996 C2 N1 #1 H1 37 58 36 0 117.065 118.713 -1.648 0.039 0.650 C6 N1 #1 H1 37 58 36 0 117.875 118.713 -0.838 0.010 0.650 N1 C2 #2 N3 58 37 38 0 125.386 128.362 -2.976 0.194 0.979 N1 C2 #2 H2 58 37 5 0 117.147 113.316 3.831 0.219 0.699 N3 C2 #2 H2 38 37 5 0 117.466 115.588 1.878 0.053 0.693 C2 N3 #3 C4 37 38 78 0 111.258 114.813 -3.555 0.317 1.118 N3 C4 #4 C5 38 78 78 0 126.027 130.617 -4.590 0.402 0.844 N3 C4 #4 N9 38 78 81 0 126.444 123.532 2.912 0.186 1.023 C5 C4 #4 N9 78 78 81 0 107.529 105.130 2.399 0.161 1.302 C4 C5 #5 C6 78 78 37 0 119.936 128.249 -8.313 1.287 0.803 C4 C5 #5 N7 78 78 81 0 104.508 105.130 -0.622 0.011 1.302 C6 C5 #5 N7 37 78 81 0 135.549 128.714 6.835 0.843 0.864 N1 C6 #6 C5 58 37 78 0 112.351 110.842 1.509 0.059 1.188 N1 C6 #6 N6 58 37 40 0 119.872 119.417 0.455 0.005 1.103 C5 C6 #6 N6 78 37 40 0 127.774 123.604 4.170 0.345 0.931 C6 N6 #7 C10 37 40 1 0 122.518 107.349 15.169 3.766 0.835 C6 N6 #7 C11 37 40 1 0 121.304 107.349 13.955 3.217 0.835 C10 N6 #7 C11 1 40 1 0 116.146 113.703 2.443 0.137 1.064 C5 N7 #8 C8 78 81 80 0 110.530 110.556 -0.026 0.000 0.957 C5 N7 #8 H7 78 81 36 0 126.925 124.658 2.267 0.064 0.578 C8 N7 #8 H7 80 81 36 0 122.538 124.787 -2.249 0.065 0.575 N7 C8 #9 N9 81 80 81 0 106.829 108.609 -1.780 0.085 1.205 N7 C8 #9 H8 81 80 5 0 126.438 125.682 0.756 0.008 0.651 N9 C8 #9 H8 81 80 5 0 126.732 125.682 1.050 0.016 0.651 C4 N9 #10 C8 78 81 80 0 110.601 110.556 0.045 0.000 0.957 C4 N9 #10 H9 78 81 36 0 124.216 124.658 -0.442 0.002 0.578 C8 N9 #10 H9 80 81 36 0 125.182 124.787 0.395 0.002 0.575 N6 C10 #11 H10 40 1 5 0 110.580 109.870 0.710 0.008 0.719 N6 C10 #11 H11 40 1 5 0 112.054 109.870 2.184 0.074 0.719 N6 C10 #11 H12 40 1 5 0 110.195 109.870 0.325 0.002 0.719 H10 C10 #11 H11 5 1 5 0 107.018 108.836 -1.818 0.038 0.516 H10 C10 #11 H12 5 1 5 0 109.020 108.836 0.184 0.000 0.516 H11 C10 #11 H12 5 1 5 0 107.855 108.836 -0.981 0.011 0.516 N6 C11 #12 H13 40 1 5 0 110.958 109.870 1.088 0.019 0.719 N6 C11 #12 H14 40 1 5 0 111.761 109.870 1.891 0.056 0.719 N6 C11 #12 H15 40 1 5 0 110.331 109.870 0.461 0.003 0.719 H13 C11 #12 H14 5 1 5 0 106.533 108.836 -2.303 0.061 0.516 H13 C11 #12 H15 5 1 5 0 109.443 108.836 0.607 0.004 0.516 H14 C11 #12 H15 5 1 5 0 107.680 108.836 -1.156 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 11.9011 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 125.042 2.332 0.018 0.032 0.300 C6 N1 #1 C2 37 58 37 0 125.042 2.332 0.029 0.051 0.300 C2 N1 #1 H1 37 58 36 0 117.065 -1.648 0.018 -0.023 0.300 H1 N1 #1 C2 36 58 37 0 117.065 -1.648 -0.001 0.000 0.100 C6 N1 #1 H1 37 58 36 0 117.875 -0.838 0.029 -0.019 0.300 H1 N1 #1 C6 36 58 37 0 117.875 -0.838 -0.001 0.000 0.100 N1 C2 #2 N3 58 37 38 0 125.386 -2.976 0.018 -0.041 0.300 N3 C2 #2 N1 38 37 58 0 125.386 -2.976 0.015 -0.034 0.300 N1 C2 #2 H2 58 37 5 0 117.147 3.831 0.018 0.053 0.300 H2 C2 #2 N1 5 37 58 0 117.147 3.831 0.005 0.005 0.100 N3 C2 #2 H2 38 37 5 0 117.466 1.878 0.015 0.028 0.389 H2 C2 #2 N3 5 37 38 0 117.466 1.878 0.005 0.006 0.267 C2 N3 #3 C4 37 38 78 0 111.258 -3.555 0.015 -0.040 0.300 C4 N3 #3 C2 78 38 37 0 111.258 -3.555 -0.001 0.004 0.300 N3 C4 #4 C5 38 78 78 0 126.027 -4.590 -0.001 0.005 0.300 C5 C4 #4 N3 78 78 38 0 126.027 -4.590 0.017 -0.058 0.300 N3 C4 #4 N9 38 78 81 0 126.444 2.912 -0.001 -0.003 0.300 N9 C4 #4 N3 81 78 38 0 126.444 2.912 -0.020 -0.043 0.300 C5 C4 #4 N9 78 78 81 0 107.529 2.399 0.017 -0.040 -0.398 N9 C4 #4 C5 81 78 78 0 107.529 2.399 -0.020 -0.037 0.314 C4 C5 #5 C6 78 78 37 0 119.936 -8.313 0.017 -0.104 0.300 C6 C5 #5 C4 37 78 78 0 119.936 -8.313 0.042 -0.266 0.300 C4 C5 #5 N7 78 78 81 0 104.508 -0.622 0.017 0.010 -0.398 N7 C5 #5 C4 81 78 78 0 104.508 -0.622 0.013 -0.007 0.314 C6 C5 #5 N7 37 78 81 0 135.549 6.835 0.042 0.219 0.300 N7 C5 #5 C6 81 78 37 0 135.549 6.835 0.013 0.069 0.300 N1 C6 #6 C5 58 37 78 0 112.351 1.509 0.029 0.033 0.300 C5 C6 #6 N1 78 37 58 0 112.351 1.509 0.042 0.048 0.300 N1 C6 #6 N6 58 37 40 0 119.872 0.455 0.029 0.010 0.300 N6 C6 #6 N1 40 37 58 0 119.872 0.455 -0.018 -0.006 0.300 C5 C6 #6 N6 78 37 40 0 127.774 4.170 0.042 0.134 0.300 N6 C6 #6 C5 40 37 78 0 127.774 4.170 -0.018 -0.056 0.300 C6 N6 #7 C10 37 40 1 0 122.518 15.169 -0.018 -0.399 0.590 C10 N6 #7 C6 1 40 37 0 122.518 15.169 0.019 0.110 0.153 C6 N6 #7 C11 37 40 1 0 121.304 13.955 -0.018 -0.367 0.590 C11 N6 #7 C6 1 40 37 0 121.304 13.955 0.017 0.091 0.153 C10 N6 #7 C11 1 40 1 0 116.146 2.443 0.019 0.035 0.300 C11 N6 #7 C10 1 40 1 0 116.146 2.443 0.017 0.031 0.300 C5 N7 #8 C8 78 81 80 0 110.530 -0.026 0.013 0.000 0.366 C8 N7 #8 C5 80 81 78 0 110.530 -0.026 0.009 0.000 0.419 C5 N7 #8 H7 78 81 36 0 126.925 2.267 0.013 0.028 0.368 H7 N7 #8 C5 36 81 78 0 126.925 2.267 0.003 0.000 0.021 C8 N7 #8 H7 80 81 36 0 122.538 -2.249 0.009 -0.022 0.422 H7 N7 #8 C8 36 81 80 0 122.538 -2.249 0.003 0.000 0.018 N7 C8 #9 N9 81 80 81 0 106.829 -1.780 0.009 -0.030 0.732 N9 C8 #9 N7 81 80 81 0 106.829 -1.780 -0.001 0.003 0.732 N7 C8 #9 H8 81 80 5 0 126.438 0.756 0.009 0.012 0.691 H8 C8 #9 N7 5 80 81 0 126.438 0.756 0.010 -0.002 -0.101 N9 C8 #9 H8 81 80 5 0 126.732 1.050 -0.001 -0.002 0.691 H8 C8 #9 N9 5 80 81 0 126.732 1.050 0.010 -0.003 -0.101 C4 N9 #10 C8 78 81 80 0 110.601 0.045 -0.020 -0.001 0.366 C8 N9 #10 C4 80 81 78 0 110.601 0.045 -0.001 0.000 0.419 C4 N9 #10 H9 78 81 36 0 124.216 -0.442 -0.020 0.008 0.368 H9 N9 #10 C4 36 81 78 0 124.216 -0.442 0.003 0.000 0.021 C8 N9 #10 H9 80 81 36 0 125.182 0.395 -0.001 0.000 0.422 H9 N9 #10 C8 36 81 80 0 125.182 0.395 0.003 0.000 0.018 N6 C10 #11 H10 40 1 5 0 110.580 0.710 0.019 0.011 0.335 H10 C10 #11 N6 5 1 40 0 110.580 0.710 0.003 0.000 0.023 N6 C10 #11 H11 40 1 5 0 112.054 2.184 0.019 0.035 0.335 H11 C10 #11 N6 5 1 40 0 112.054 2.184 0.002 0.000 0.023 N6 C10 #11 H12 40 1 5 0 110.195 0.325 0.019 0.005 0.335 H12 C10 #11 N6 5 1 40 0 110.195 0.325 0.002 0.000 0.023 H10 C10 #11 H11 5 1 5 0 107.018 -1.818 0.003 -0.001 0.115 H11 C10 #11 H10 5 1 5 0 107.018 -1.818 0.002 -0.001 0.115 H10 C10 #11 H12 5 1 5 0 109.020 0.184 0.003 0.000 0.115 H12 C10 #11 H10 5 1 5 0 109.020 0.184 0.002 0.000 0.115 H11 C10 #11 H12 5 1 5 0 107.855 -0.981 0.002 -0.001 0.115 H12 C10 #11 H11 5 1 5 0 107.855 -0.981 0.002 -0.001 0.115 N6 C11 #12 H13 40 1 5 0 110.958 1.088 0.017 0.015 0.335 H13 C11 #12 N6 5 1 40 0 110.958 1.088 0.002 0.000 0.023 N6 C11 #12 H14 40 1 5 0 111.761 1.891 0.017 0.027 0.335 H14 C11 #12 N6 5 1 40 0 111.761 1.891 0.003 0.000 0.023 N6 C11 #12 H15 40 1 5 0 110.331 0.461 0.017 0.007 0.335 H15 C11 #12 N6 5 1 40 0 110.331 0.461 0.002 0.000 0.023 H13 C11 #12 H14 5 1 5 0 106.533 -2.303 0.002 -0.002 0.115 H14 C11 #12 H13 5 1 5 0 106.533 -2.303 0.003 -0.002 0.115 H13 C11 #12 H15 5 1 5 0 109.443 0.607 0.002 0.000 0.115 H15 C11 #12 H13 5 1 5 0 109.443 0.607 0.002 0.000 0.115 H14 C11 #12 H15 5 1 5 0 107.680 -1.156 0.003 -0.001 0.115 H15 C11 #12 H14 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4839 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -1.395 0.001 0.025 C2 N1 H1 C6 #6 37 58 36 37 1.282 0.001 0.025 C6 N1 H1 C2 #2 37 58 36 37 -1.292 0.001 0.025 N1 C2 N3 H2 #23 58 37 38 5 0.312 0.000 0.035 N1 C2 H2 N3 #3 58 37 5 38 -0.286 0.000 0.035 N3 C2 H2 N1 #1 38 37 5 58 0.287 0.000 0.035 N3 C4 C5 N9 #10 38 78 78 81 -0.206 0.000 0.045 N3 C4 N9 C5 #5 38 78 81 78 0.207 0.000 0.045 C5 C4 N9 N3 #3 78 78 81 38 -0.175 0.000 0.045 C4 C5 C6 N7 #8 78 78 37 81 -0.765 0.001 0.045 C4 C5 N7 C6 #6 78 78 81 37 0.685 0.000 0.045 C6 C5 N7 C4 #4 37 78 81 78 -0.946 0.001 0.045 N1 C6 C5 N6 #7 58 37 78 40 -0.447 0.000 0.035 N1 C6 N6 C5 #5 58 37 40 78 0.477 0.000 0.035 C5 C6 N6 N1 #1 78 37 40 58 -0.523 0.000 0.035 C6 N6 C10 C11 #12 37 40 1 1 -1.833 0.002 0.030 C6 N6 C11 C10 #11 37 40 1 1 1.809 0.002 0.030 C10 N6 C11 C6 #6 1 40 1 37 -1.722 0.002 0.030 C5 N7 C8 H7 #14 78 81 80 36 0.799 0.000 0.016 C5 N7 H7 C8 #9 78 81 36 80 -0.936 0.000 0.016 C8 N7 H7 C5 #5 80 81 36 78 0.887 0.000 0.016 N7 C8 N9 H8 #15 81 80 81 5 0.190 0.000 0.057 N7 C8 H8 N9 #10 81 80 5 81 -0.226 0.000 0.057 N9 C8 H8 N7 #8 81 80 5 81 0.226 0.000 0.057 C4 N9 C8 H9 #16 78 81 80 36 -0.300 0.000 0.016 C4 N9 H9 C8 #9 78 81 36 80 0.339 0.000 0.016 C8 N9 H9 C4 #4 80 81 36 78 -0.343 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0131 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.003 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 58 37 78 78 0 0.094 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 N7 58 37 78 81 0 -178.814 0.003 0.000 6.000 0.000 N1 C6 #6 N6 #7 C10 58 37 40 1 0 15.173 0.274 0.000 4.000 0.000 N1 C6 #6 N6 #7 C11 58 37 40 1 0 -166.972 0.203 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 58 37 78 0 -0.130 0.000 0.000 6.000 0.000 C2 N1 #1 C6 #6 N6 37 58 37 40 0 179.355 0.001 0.000 6.000 0.000 C2 N3 #3 C4 #4 C5 37 38 78 78 0 -0.028 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 38 78 81 0 179.716 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 C6 38 37 58 37 0 0.091 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 38 37 58 36 0 178.525 0.004 0.000 6.000 0.000 N3 C4 #4 C5 #5 C6 38 78 78 37 0 -0.020 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.190 0.001 0.000 7.000 0.000 N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.314 0.001 0.000 4.000 0.000 N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.324 0.000 0.000 4.000 0.000 C4 N3 #3 C2 #2 H2 78 38 37 5 0 179.645 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 N6 78 78 37 40 0 -179.340 0.001 0.000 6.000 0.000 C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.536 0.000 0.000 4.000 0.000 C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.465 0.003 0.000 4.000 0.000 C4 N9 #10 C8 #9 N7 78 81 80 81 0 -0.129 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.634 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.469 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.894 0.000 0.000 4.000 0.000 C5 C6 #6 N1 #1 H1 78 37 58 36 0 -178.552 0.004 0.000 6.000 0.000 C5 C6 #6 N6 #7 C10 78 37 40 1 0 -165.430 0.253 0.000 4.000 0.000 C5 C6 #6 N6 #7 C11 78 37 40 1 0 12.424 0.185 0.000 4.000 0.000 C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.265 0.000 0.000 4.000 0.000 C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.971 0.000 0.000 4.000 0.000 C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.558 0.000 0.000 6.000 0.000 C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.804 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.559 0.000 0.000 4.000 0.000 C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.558 0.000 0.000 4.000 0.000 C6 N6 #7 C10 #11 H10 37 40 1 5 0 48.300 0.043 0.000 0.000 0.468 C6 N6 #7 C10 #11 H11 37 40 1 5 0 167.603 0.048 0.000 0.000 0.468 C6 N6 #7 C10 #11 H12 37 40 1 5 0 -72.299 0.047 0.000 0.000 0.468 C6 N6 #7 C11 #12 H13 37 40 1 5 0 47.322 0.050 0.000 0.000 0.468 C6 N6 #7 C11 #12 H14 37 40 1 5 0 166.074 0.059 0.000 0.000 0.468 C6 N6 #7 C11 #12 H15 37 40 1 5 0 -74.148 0.061 0.000 0.000 0.468 N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.933 0.002 0.000 6.000 0.000 N6 C6 #6 C5 #5 N7 40 37 78 81 0 1.752 0.006 0.000 6.000 0.000 N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.594 0.001 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.763 0.000 0.000 4.000 0.000 N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.788 0.002 0.000 4.000 0.000 C10 N6 #7 C11 #12 H13 1 40 1 5 0 -134.693 0.215 0.000 0.000 0.250 C10 N6 #7 C11 #12 H14 1 40 1 5 0 -15.941 0.209 0.000 0.000 0.250 C10 N6 #7 C11 #12 H15 1 40 1 5 0 103.837 0.208 0.000 0.000 0.250 C11 N6 #7 C10 #11 H10 1 40 1 5 0 -129.658 0.234 0.000 0.000 0.250 C11 N6 #7 C10 #11 H11 1 40 1 5 0 -10.355 0.232 0.000 0.000 0.250 C11 N6 #7 C10 #11 H12 1 40 1 5 0 109.743 0.232 0.000 0.000 0.250 H1 N1 #1 C2 #2 H2 36 58 37 5 0 -1.124 0.002 0.000 6.000 0.000 H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.977 0.001 0.000 4.000 0.000 H8 C8 #9 N9 #10 H9 5 80 81 36 0 0.001 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.5861 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 62.608 17.806 37.141 -19.334 42.249 2.553 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.627 4.068 5.918 -1.850 -10.307 3.975 0.064 C5 #5 C2 #2 2.675 5.957 8.402 -2.445 14.716 4.193 0.068 C6 #6 N3 #3 2.903 1.511 2.541 -1.030 -24.511 3.995 0.065 N6 #7 C2 #2 3.633 -0.011 0.266 -0.278 -29.527 4.055 0.068 N6 #7 N3 #3 4.279 -0.051 0.016 -0.067 37.224 3.816 0.072 N6 #7 C4 #4 3.744 -0.044 0.185 -0.229 -34.061 4.055 0.068 N7 #8 N1 #1 3.681 -0.072 0.072 -0.144 8.365 3.679 0.072 N7 #8 C2 #2 4.020 -0.064 0.056 -0.119 -29.754 3.975 0.064 N7 #8 N3 #3 3.533 -0.065 0.133 -0.197 28.169 3.708 0.072 N7 #8 N6 #7 3.261 0.075 0.454 -0.379 44.141 3.791 0.071 C8 #9 C2 #2 4.418 -0.054 0.022 -0.075 25.172 4.055 0.066 C8 #9 N3 #3 3.533 -0.047 0.183 -0.229 -26.160 3.816 0.069 C8 #9 C6 #6 3.654 -0.018 0.242 -0.260 21.941 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 3.552 -0.007 0.261 -0.268 -25.218 3.975 0.064 N9 #10 C6 #6 3.560 -0.010 0.254 -0.264 -24.244 3.975 0.064 C10 #11 N1 #1 2.861 1.077 1.962 -0.885 -5.652 3.819 0.068 C10 #11 C2 #2 4.196 -0.064 0.046 -0.110 15.038 4.075 0.067 C10 #11 C5 #5 3.831 -0.054 0.145 -0.199 7.319 4.075 0.067 C11 #12 N1 #1 3.706 -0.066 0.100 -0.166 -4.381 3.819 0.068 C11 #12 C4 #4 4.403 -0.056 0.024 -0.080 17.037 4.075 0.067 C11 #12 C5 #5 3.022 1.197 2.117 -0.920 9.246 4.075 0.067 C11 #12 N7 #8 3.137 0.246 0.735 -0.489 -26.917 3.819 0.068 C11 #12 C8 #9 4.476 -0.044 0.012 -0.056 17.604 3.914 0.068 H1 #13 C4 #4 3.643 -0.027 0.013 -0.040 25.436 3.403 0.031 H1 #13 C5 #5 3.241 -0.028 0.058 -0.086 10.685 3.403 0.031 H1 #13 N6 #7 2.536 -0.017 0.024 -0.041 -36.887 2.602 0.017 H1 #13 C10 #11 2.473 0.473 0.882 -0.409 22.203 3.276 0.033 H7 #14 C4 #4 3.196 -0.025 0.069 -0.094 21.372 3.403 0.031 H7 #14 C6 #6 3.024 0.001 0.136 -0.135 18.304 3.403 0.031 H7 #14 N9 #10 3.123 -0.036 0.040 -0.076 -24.724 3.146 0.036 H7 #14 C11 #12 2.686 0.124 0.364 -0.240 20.160 3.276 0.033 H8 #15 C4 #4 3.265 0.025 0.155 -0.130 6.975 3.793 0.025 H8 #15 C5 #5 3.300 0.015 0.137 -0.122 3.446 3.793 0.025 H8 #15 H7 #14 2.537 -0.009 0.070 -0.079 6.497 2.792 0.021 H9 #16 C5 #5 3.200 -0.025 0.068 -0.094 10.656 3.403 0.031 H9 #16 N7 #8 3.135 -0.036 0.038 -0.074 -24.630 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 2.811 0.109 0.339 -0.229 0.000 3.409 0.033 H10 #17 C2 #2 4.031 -0.022 0.011 -0.033 0.000 3.793 0.025 H10 #17 C5 #5 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H10 #17 C6 #6 2.745 0.596 0.993 -0.397 0.000 3.793 0.025 H10 #17 C11 #12 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #17 H1 #13 2.335 0.051 0.186 -0.135 0.000 2.792 0.021 H11 #18 C6 #6 3.398 -0.004 0.097 -0.101 0.000 3.793 0.025 H11 #18 C11 #12 2.547 0.881 1.405 -0.524 0.000 3.599 0.028 H12 #19 N1 #1 2.922 0.039 0.218 -0.179 0.000 3.409 0.033 H12 #19 C6 #6 2.892 0.306 0.591 -0.285 0.000 3.793 0.025 H12 #19 C11 #12 3.143 0.014 0.149 -0.136 0.000 3.599 0.028 H12 #19 H1 #13 2.293 0.077 0.229 -0.152 0.000 2.792 0.021 H13 #20 C5 #5 2.928 0.257 0.520 -0.263 0.000 3.793 0.025 H13 #20 C6 #6 2.723 0.654 1.073 -0.418 0.000 3.793 0.025 H13 #20 N7 #8 2.834 0.092 0.310 -0.218 0.000 3.409 0.033 H13 #20 C10 #11 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H13 #20 H7 #14 2.371 0.034 0.156 -0.122 0.000 2.792 0.021 H14 #21 C6 #6 3.383 -0.002 0.102 -0.104 0.000 3.793 0.025 H14 #21 C10 #11 2.552 0.860 1.377 -0.517 0.000 3.599 0.028 H14 #21 H11 #18 2.183 0.435 0.751 -0.316 0.000 2.970 0.022 H14 #21 H12 #19 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H15 #22 C5 #5 3.123 0.085 0.259 -0.174 0.000 3.793 0.025 H15 #22 C6 #6 2.888 0.313 0.600 -0.288 0.000 3.793 0.025 H15 #22 N7 #8 2.926 0.037 0.214 -0.177 0.000 3.409 0.033 H15 #22 C10 #11 3.102 0.027 0.175 -0.148 0.000 3.599 0.028 H15 #22 H7 #14 2.291 0.078 0.231 -0.153 0.000 2.792 0.021 H15 #22 H11 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H2 #23 C4 #4 3.241 0.032 0.169 -0.137 7.026 3.793 0.025 H2 #23 C5 #5 3.762 -0.025 0.027 -0.052 4.038 3.793 0.025 H2 #23 C6 #6 3.344 0.005 0.117 -0.112 5.526 3.793 0.025 H2 #23 H1 #13 2.305 0.068 0.215 -0.147 7.248 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COKROJ : SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 9909908391 MOL halgren O E = 47.8474 G = 8.98E-07 MMFF94S 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) 47.84747 Bond Stretching 2.51785 Angle Bending 16.49775 Out-of-Plane Bending 0.35689 Stretch-Bend -0.32062 Bond Torsion Rotatable Bonds 2.22768 Ring Bonds 0.10200 Total Torsion 2.32968 Nonbonded vdW Repulsion 45.16547 vdW Attraction -25.59289 Net vdW 19.57258 Electrostatic 6.89333 RMS gradient = 3.53E-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 0.000 5.506 H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306 H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.000 5.306 H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306 H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306 H9 #9 N3 #24 28 40 0 1.009 1.018 -0.009 0.035 6.576 H10 #10 N3 #24 28 40 0 1.009 1.018 -0.009 0.041 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 0.018 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 0.203 5.510 C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.141 5.573 C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.173 5.573 C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.473 3.281 C6 #19 C7 #20 37 37 0 1.398 1.374 0.024 0.213 5.573 C7 #20 C8 #21 37 37 0 1.399 1.374 0.025 0.246 5.573 C8 #21 C9 #22 37 37 0 1.399 1.374 0.025 0.244 5.573 C8 #21 N3 #24 37 40 0 1.386 1.398 -0.012 0.062 6.168 C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.210 5.573 O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.224 10.748 O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.145 10.748 TOTAL BOND STRAIN ENERGY = 2.5178 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 106.334 103.452 2.882 0.319 1.788 N1 C1 #13 C2 65 64 64 0 110.497 113.570 -3.073 0.194 0.916 N1 C1 #13 N2 65 64 62 0 126.358 121.703 4.655 0.493 1.073 C2 C1 #13 N2 64 64 62 0 123.142 126.560 -3.418 0.232 0.885 H1 C2 #14 C1 5 64 64 0 127.770 127.405 0.365 0.002 0.546 H1 C2 #14 C3 5 64 63 0 127.504 126.170 1.334 0.019 0.501 C1 C2 #14 C3 64 64 63 0 104.725 108.239 -3.514 0.240 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 0 116.449 115.253 1.196 0.037 1.175 C2 C3 #15 C4 64 63 1 0 134.484 131.378 3.106 0.152 0.737 H2 C4 #16 H3 5 1 5 0 108.366 108.836 -0.470 0.003 0.516 H2 C4 #16 H4 5 1 5 0 108.064 108.836 -0.772 0.007 0.516 H2 C4 #16 C3 5 1 63 0 110.573 110.467 0.106 0.000 0.621 H3 C4 #16 H4 5 1 5 0 108.071 108.836 -0.765 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 0 111.087 110.467 0.620 0.005 0.621 C1 N2 #17 S1 64 62 18 0 121.509 110.366 11.143 3.306 1.317 C6 C5 #18 C10 37 37 37 0 120.698 119.977 0.721 0.008 0.669 C6 C5 #18 S1 37 37 18 0 120.286 113.991 6.295 0.855 1.029 C10 C5 #18 S1 37 37 18 0 118.974 113.991 4.983 0.541 1.029 H5 C6 #19 C5 5 37 37 0 119.903 120.571 -0.668 0.006 0.563 H5 C6 #19 C7 5 37 37 0 120.701 120.571 0.130 0.000 0.563 C5 C6 #19 C7 37 37 37 0 119.385 119.977 -0.592 0.005 0.669 H6 C7 #20 C6 5 37 37 0 118.565 120.571 -2.006 0.050 0.563 H6 C7 #20 C8 5 37 37 0 120.651 120.571 0.080 0.000 0.563 C6 C7 #20 C8 37 37 37 0 120.784 119.977 0.807 0.009 0.669 C7 C8 #21 C9 37 37 37 0 118.974 119.977 -1.003 0.015 0.669 C7 C8 #21 N3 37 37 40 0 120.465 121.633 -1.168 0.032 1.045 C9 C8 #21 N3 37 37 40 0 120.476 121.633 -1.157 0.031 1.045 H7 C9 #22 C8 5 37 37 0 120.482 120.571 -0.089 0.000 0.563 H7 C9 #22 C10 5 37 37 0 118.801 120.571 -1.770 0.039 0.563 C8 C9 #22 C10 37 37 37 0 120.716 119.977 0.739 0.008 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 0 120.695 120.571 0.124 0.000 0.563 C5 C10 #23 C9 37 37 37 0 119.418 119.977 -0.559 0.005 0.669 H9 N3 #24 H10 28 40 28 0 119.333 109.160 10.173 1.180 0.560 H9 N3 #24 C8 28 40 37 0 119.363 110.288 9.075 1.119 0.662 H10 N3 #24 C8 28 40 37 0 119.665 110.288 9.377 1.193 0.662 N2 S1 #27 C5 62 18 37 0 108.122 110.665 -2.543 0.170 1.178 N2 S1 #27 O2 62 18 32 0 112.800 121.426 -8.626 2.293 1.326 N2 S1 #27 O3 62 18 32 0 116.831 121.426 -4.595 0.633 1.326 C5 S1 #27 O2 37 18 32 0 100.855 105.280 -4.425 0.662 1.497 C5 S1 #27 O3 37 18 32 0 103.555 105.280 -1.725 0.099 1.497 O2 S1 #27 O3 32 18 32 0 112.799 120.924 -8.125 2.399 1.569 TOTAL ANGLE STRAIN ENERGY = 16.4978 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #11 C3 65 59 63 0 109.376 1.621 -0.007 -0.025 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 0 106.334 2.882 -0.007 -0.061 1.177 C1 N1 #12 O1 64 65 59 0 106.334 2.882 0.003 0.014 0.594 N1 C1 #13 C2 65 64 64 0 110.497 -3.073 0.003 -0.010 0.403 C2 C1 #13 N1 64 64 65 0 110.497 -3.073 -0.002 0.001 0.079 N1 C1 #13 N2 65 64 62 0 126.358 4.655 0.003 0.011 0.300 N2 C1 #13 N1 62 64 65 0 126.358 4.655 0.011 0.040 0.300 C2 C1 #13 N2 64 64 62 0 123.142 -3.418 -0.002 0.004 0.300 N2 C1 #13 C2 62 64 64 0 123.142 -3.418 0.011 -0.029 0.300 H1 C2 #14 C1 5 64 64 0 127.770 0.365 -0.001 0.000 0.085 C1 C2 #14 H1 64 64 5 0 127.770 0.365 -0.002 -0.001 0.369 H1 C2 #14 C3 5 64 63 0 127.504 1.334 -0.001 0.000 0.086 C3 C2 #14 H1 63 64 5 0 127.504 1.334 -0.006 -0.007 0.345 C1 C2 #14 C3 64 64 63 0 104.725 -3.514 -0.002 0.000 0.030 C3 C2 #14 C1 63 64 64 0 104.725 -3.514 -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 0 116.449 1.196 -0.002 -0.002 0.300 C4 C3 #15 O1 1 63 59 0 116.449 1.196 -0.001 -0.001 0.300 C2 C3 #15 C4 64 63 1 0 134.484 3.106 -0.006 -0.014 0.300 C4 C3 #15 C2 1 63 64 0 134.484 3.106 -0.001 -0.003 0.300 H2 C4 #16 H3 5 1 5 0 108.366 -0.470 0.001 0.000 0.115 H3 C4 #16 H2 5 1 5 0 108.366 -0.470 0.001 0.000 0.115 H2 C4 #16 H4 5 1 5 0 108.064 -0.772 0.001 0.000 0.115 H4 C4 #16 H2 5 1 5 0 108.064 -0.772 0.001 0.000 0.115 H2 C4 #16 C3 5 1 63 0 110.573 0.106 0.001 0.000 0.100 C3 C4 #16 H2 63 1 5 0 110.573 0.106 -0.001 0.000 0.300 H3 C4 #16 H4 5 1 5 0 108.071 -0.765 0.001 0.000 0.115 H4 C4 #16 H3 5 1 5 0 108.071 -0.765 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 0 111.087 0.620 0.001 0.000 0.100 C3 C4 #16 H4 63 1 5 0 111.087 0.620 -0.001 -0.001 0.300 C1 N2 #17 S1 64 62 18 0 121.509 11.143 0.011 0.095 0.300 S1 N2 #17 C1 18 62 64 0 121.509 11.143 0.023 0.324 0.500 C6 C5 #18 C10 37 37 37 0 120.698 0.721 0.019 -0.014 -0.411 C10 C5 #18 C6 37 37 37 0 120.698 0.721 0.021 -0.016 -0.411 C6 C5 #18 S1 37 37 18 0 120.286 6.295 0.019 0.091 0.300 S1 C5 #18 C6 18 37 37 0 120.286 6.295 0.047 0.371 0.500 C10 C5 #18 S1 37 37 18 0 118.974 4.983 0.021 0.080 0.300 S1 C5 #18 C10 18 37 37 0 118.974 4.983 0.047 0.293 0.500 H5 C6 #19 C5 5 37 37 0 119.903 -0.668 0.003 -0.001 0.279 C5 C6 #19 H5 37 37 5 0 119.903 -0.668 0.019 -0.008 0.250 H5 C6 #19 C7 5 37 37 0 120.701 0.130 0.003 0.000 0.279 C7 C6 #19 H5 37 37 5 0 120.701 0.130 0.024 0.002 0.250 C5 C6 #19 C7 37 37 37 0 119.385 -0.592 0.019 0.012 -0.411 C7 C6 #19 C5 37 37 37 0 119.385 -0.592 0.024 0.014 -0.411 H6 C7 #20 C6 5 37 37 0 118.565 -2.006 0.001 -0.001 0.279 C6 C7 #20 H6 37 37 5 0 118.565 -2.006 0.024 -0.030 0.250 H6 C7 #20 C8 5 37 37 0 120.651 0.080 0.001 0.000 0.279 C8 C7 #20 H6 37 37 5 0 120.651 0.080 0.025 0.001 0.250 C6 C7 #20 C8 37 37 37 0 120.784 0.807 0.024 -0.020 -0.411 C8 C7 #20 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411 C7 C8 #21 C9 37 37 37 0 118.974 -1.003 0.025 0.026 -0.411 C9 C8 #21 C7 37 37 37 0 118.974 -1.003 0.025 0.026 -0.411 C7 C8 #21 N3 37 37 40 0 120.465 -1.168 0.025 -0.032 0.429 N3 C8 #21 C7 40 37 37 0 120.465 -1.168 -0.012 0.031 0.901 C9 C8 #21 N3 37 37 40 0 120.476 -1.157 0.025 -0.032 0.429 N3 C8 #21 C9 40 37 37 0 120.476 -1.157 -0.012 0.031 0.901 H7 C9 #22 C8 5 37 37 0 120.482 -0.089 0.001 0.000 0.279 C8 C9 #22 H7 37 37 5 0 120.482 -0.089 0.025 -0.001 0.250 H7 C9 #22 C10 5 37 37 0 118.801 -1.770 0.001 -0.001 0.279 C10 C9 #22 H7 37 37 5 0 118.801 -1.770 0.023 -0.026 0.250 C8 C9 #22 C10 37 37 37 0 120.716 0.739 0.025 -0.019 -0.411 C10 C9 #22 C8 37 37 37 0 120.716 0.739 0.023 -0.018 -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 0 120.695 0.124 0.002 0.000 0.279 C9 C10 #23 H8 37 37 5 0 120.695 0.124 0.023 0.002 0.250 C5 C10 #23 C9 37 37 37 0 119.418 -0.559 0.021 0.012 -0.411 C9 C10 #23 C5 37 37 37 0 119.418 -0.559 0.023 0.014 -0.411 H9 N3 #24 H10 28 40 28 0 119.333 10.173 -0.009 -0.021 0.094 H10 N3 #24 H9 28 40 28 0 119.333 10.173 -0.009 -0.022 0.094 H9 N3 #24 C8 28 40 37 0 119.363 9.075 -0.009 -0.036 0.186 C8 N3 #24 H9 37 40 28 0 119.363 9.075 -0.012 -0.112 0.423 H10 N3 #24 C8 28 40 37 0 119.665 9.377 -0.009 -0.040 0.186 C8 N3 #24 H10 37 40 28 0 119.665 9.377 -0.012 -0.116 0.423 N2 S1 #27 C5 62 18 37 0 108.122 -2.543 0.023 -0.044 0.300 C5 S1 #27 N2 37 18 62 0 108.122 -2.543 0.047 -0.090 0.300 N2 S1 #27 O2 62 18 32 0 112.800 -8.626 0.023 -0.151 0.300 O2 S1 #27 N2 32 18 62 0 112.800 -8.626 0.017 -0.113 0.300 N2 S1 #27 O3 62 18 32 0 116.831 -4.595 0.023 -0.080 0.300 O3 S1 #27 N2 32 18 62 0 116.831 -4.595 0.014 -0.048 0.300 C5 S1 #27 O2 37 18 32 0 100.855 -4.425 0.047 -0.156 0.300 O2 S1 #27 C5 32 18 37 0 100.855 -4.425 0.017 -0.058 0.300 C5 S1 #27 O3 37 18 32 0 103.555 -1.725 0.047 -0.061 0.300 O3 S1 #27 C5 32 18 37 0 103.555 -1.725 0.014 -0.018 0.300 O2 S1 #27 O3 32 18 32 0 112.799 -8.125 0.017 -0.143 0.404 O3 S1 #27 O2 32 18 32 0 112.799 -8.125 0.014 -0.114 0.404 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3206 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.463 0.000 0.040 N1 C1 N2 C2 #14 65 64 62 64 -0.539 0.000 0.040 C2 C1 N2 N1 #12 64 64 62 65 0.518 0.000 0.040 H1 C2 C1 C3 #15 5 64 64 63 -0.179 0.000 0.006 H1 C2 C3 C1 #13 5 64 63 64 0.178 0.000 0.006 C1 C2 C3 H1 #1 64 64 63 5 -0.146 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 2.042 0.003 0.035 C6 C5 S1 C10 #23 37 37 18 37 -2.033 0.003 0.035 C10 C5 S1 C6 #19 37 37 18 37 2.007 0.003 0.035 H5 C6 C5 C7 #20 5 37 37 37 1.058 0.000 0.015 H5 C6 C7 C5 #18 5 37 37 37 -1.066 0.000 0.015 C5 C6 C7 H5 #5 37 37 37 5 1.052 0.000 0.015 H6 C7 C6 C8 #21 5 37 37 37 0.000 0.000 0.015 H6 C7 C8 C6 #19 5 37 37 37 0.000 0.000 0.015 C6 C7 C8 H6 #6 37 37 37 5 0.000 0.000 0.015 C7 C8 C9 N3 #24 37 37 37 40 2.877 0.008 0.046 C7 C8 N3 C9 #22 37 37 40 37 -2.920 0.009 0.046 C9 C8 N3 C7 #20 37 37 40 37 2.921 0.009 0.046 H7 C9 C8 C10 #23 5 37 37 37 -0.309 0.000 0.015 H7 C9 C10 C8 #21 5 37 37 37 0.304 0.000 0.015 C8 C9 C10 H7 #7 37 37 37 5 -0.310 0.000 0.015 H8 C10 C5 C9 #22 5 37 37 37 0.147 0.000 0.015 H8 C10 C9 C5 #18 5 37 37 37 -0.149 0.000 0.015 C5 C10 C9 H8 #8 37 37 37 5 0.147 0.000 0.015 H9 N3 H10 C8 #21 28 40 28 37 12.719 0.106 0.030 H9 N3 C8 H10 #10 28 40 37 28 -12.723 0.106 0.030 H10 N3 C8 H9 #9 28 40 37 28 12.762 0.107 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3569 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -179.960 0.000 0.000 7.000 0.000 H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.513 0.001 0.000 7.000 0.000 H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.976 0.000 0.000 7.000 0.000 H1 C2 #14 C3 #15 C4 5 64 63 1 0 -0.005 0.000 0.000 7.000 0.000 H2 C4 #16 C3 #15 O1 5 1 63 59 0 -59.994 0.000 0.000 0.000 0.000 H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.037 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 -119.936 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.974 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.057 0.000 0.000 0.000 0.000 H5 C6 #19 C5 #18 C10 5 37 37 37 0 -179.618 0.000 0.000 7.000 0.000 H5 C6 #19 C5 #18 S1 5 37 37 18 0 2.747 0.016 0.000 7.000 0.000 H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.120 0.000 0.000 7.000 0.000 H5 C6 #19 C7 #20 C8 5 37 37 37 0 -179.835 0.000 0.000 7.000 0.000 H6 C7 #20 C6 #19 C5 5 37 37 37 0 -178.656 0.004 0.000 7.000 0.000 H6 C7 #20 C8 #21 C9 5 37 37 37 0 178.296 0.006 0.000 7.000 0.000 H6 C7 #20 C8 #21 N3 5 37 37 40 0 1.634 0.006 0.000 7.000 0.000 H7 C9 #22 C8 #21 C7 5 37 37 37 0 -178.789 0.003 0.000 7.000 0.000 H7 C9 #22 C8 #21 N3 5 37 37 40 0 -2.128 0.010 0.000 7.000 0.000 H7 C9 #22 C10 #23 H8 5 37 37 5 0 -0.850 0.002 0.000 7.000 0.000 H7 C9 #22 C10 #23 C5 5 37 37 37 0 179.320 0.001 0.000 7.000 0.000 H8 C10 #23 C5 #18 C6 5 37 37 37 0 -179.174 0.001 0.000 7.000 0.000 H8 C10 #23 C5 #18 S1 5 37 37 18 0 -1.509 0.005 0.000 7.000 0.000 H8 C10 #23 C9 #22 C8 5 37 37 37 0 178.796 0.003 0.000 7.000 0.000 H9 N3 #24 C8 #21 C7 28 40 37 37 0 -8.613 3.670 0.698 2.542 3.072 H9 N3 #24 C8 #21 C9 28 40 37 37 0 174.776 0.080 0.698 2.542 3.072 H10 N3 #24 C8 #21 C7 28 40 37 37 0 -173.931 0.107 0.698 2.542 3.072 H10 N3 #24 C8 #21 C9 28 40 37 37 0 9.458 3.649 0.698 2.542 3.072 O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.198 0.000 0.000 7.000 0.000 O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.623 0.000 0.000 7.000 0.000 O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.160 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.047 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.929 0.000 0.000 7.000 0.000 N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.225 0.000 0.000 7.000 0.000 N1 C1 #13 N2 #17 S1 65 64 62 18 0 -3.399 0.013 0.000 3.600 0.000 C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.095 0.000 0.000 7.000 0.000 C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.810 0.000 0.000 7.000 0.000 C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.523 0.004 0.000 0.000 0.500 C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.165 0.012 0.000 0.000 0.500 C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.702 0.018 0.000 0.000 0.500 C2 C1 #13 N2 #17 S1 64 64 62 18 0 177.245 0.008 0.000 3.600 0.000 C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.672 0.000 0.000 7.000 0.000 N2 S1 #27 C5 #18 C6 62 18 37 37 0 -104.469 -1.378 0.000 -1.200 -0.300 N2 S1 #27 C5 #18 C10 62 18 37 37 0 77.856 -1.208 0.000 -1.200 -0.300 C5 C6 #19 C7 #20 C8 37 37 37 37 0 1.388 0.004 0.000 7.000 0.000 C5 C10 #23 C9 #22 C8 37 37 37 37 0 -1.033 0.002 0.000 7.000 0.000 C6 C5 #18 C10 #23 C9 37 37 37 37 0 0.656 0.001 0.000 7.000 0.000 C6 C5 #18 S1 #27 O2 37 37 18 32 0 136.981 -0.970 -0.173 -0.965 -0.610 C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.102 -0.738 -0.173 -0.965 -0.610 C6 C7 #20 C8 #21 C9 37 37 37 37 0 -1.750 0.007 0.000 7.000 0.000 C6 C7 #20 C8 #21 N3 37 37 37 40 0 -178.411 0.005 0.000 7.000 0.000 C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.831 0.001 0.000 7.000 0.000 C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.466 0.005 0.000 7.000 0.000 C7 C8 #21 C9 #22 C10 37 37 37 37 0 1.570 0.005 0.000 7.000 0.000 C9 C10 #23 C5 #18 S1 37 37 37 18 0 178.322 0.006 0.000 7.000 0.000 C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.695 -0.705 -0.173 -0.965 -0.610 C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.573 -0.334 -0.173 -0.965 -0.610 C10 C9 #22 C8 #21 N3 37 37 37 40 0 178.231 0.007 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.3297 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.694 19.573 45.165 -25.593 6.893 2.228 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 2.471 0.059 0.201 -0.143 2.223 2.970 0.022 H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H9 #9 H6 #6 2.437 0.011 0.113 -0.103 8.012 2.792 0.021 H10 #10 H7 #7 2.441 0.010 0.111 -0.101 8.000 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 0.371 -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 2.954 0.088 0.289 -0.201 -6.793 3.563 0.030 C1 #13 H5 #5 3.750 -0.025 0.028 -0.053 -0.225 3.793 0.025 C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H4 #4 2.824 0.420 0.752 -0.331 0.000 3.793 0.025 C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028 C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070 C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067 N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026 N2 #17 H5 #5 3.810 -0.026 0.022 -0.048 -3.021 3.763 0.026 N2 #17 H8 #8 3.371 -0.004 0.102 -0.106 -3.409 3.763 0.026 N2 #17 O1 #11 3.518 -0.023 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 3.245 0.402 0.979 -0.577 0.372 4.055 0.068 C5 #18 C1 #13 3.291 0.552 1.205 -0.653 0.012 4.193 0.068 C5 #18 C2 #14 4.603 -0.053 0.020 -0.074 0.096 4.193 0.068 C6 #19 H7 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 C6 #19 H8 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 C6 #19 O1 #11 4.400 -0.043 0.013 -0.057 0.214 3.916 0.061 C6 #19 N1 #12 3.253 0.384 0.951 -0.567 6.178 4.055 0.068 C6 #19 C1 #13 3.822 -0.032 0.216 -0.248 0.221 4.193 0.068 C6 #19 N2 #17 3.707 0.002 0.305 -0.303 2.328 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 -1.903 3.793 0.025 C7 #20 H9 #9 2.616 0.348 0.693 -0.344 -5.605 3.403 0.031 C7 #20 H10 #10 3.326 -0.031 0.042 -0.073 -4.427 3.403 0.031 C7 #20 N1 #12 4.281 -0.061 0.034 -0.095 4.712 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 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 C8 #21 C5 #18 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068 C9 #22 H5 #5 3.879 -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 3.325 -0.031 0.042 -0.073 -4.428 3.403 0.031 C9 #22 H10 #10 2.622 0.338 0.677 -0.340 -5.593 3.403 0.031 C9 #22 N2 #17 4.729 -0.048 0.014 -0.062 2.440 4.174 0.070 C9 #22 C6 #19 2.793 3.986 5.846 -1.860 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 4.273 -0.062 0.035 -0.096 4.721 4.055 0.068 C10 #23 C1 #13 4.102 -0.067 0.090 -0.157 0.206 4.193 0.068 C10 #23 N2 #17 3.455 0.215 0.692 -0.477 2.495 4.174 0.070 C10 #23 C7 #20 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 N3 #24 H6 #6 2.668 0.472 0.858 -0.386 -12.368 3.563 0.030 N3 #24 H7 #7 2.666 0.478 0.867 -0.389 -12.380 3.563 0.030 N3 #24 C5 #18 4.183 -0.065 0.045 -0.111 0.635 4.055 0.068 N3 #24 C6 #19 3.698 -0.033 0.215 -0.248 8.970 4.055 0.068 N3 #24 C10 #23 3.697 -0.032 0.216 -0.248 8.972 4.055 0.068 O2 #25 H8 #8 2.631 0.301 0.643 -0.342 -12.076 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 3.725 -0.053 0.137 -0.190 6.433 3.955 0.064 O2 #25 C9 #22 4.265 -0.054 0.024 -0.078 7.503 3.955 0.064 O2 #25 C10 #23 2.927 1.191 2.093 -0.903 8.157 3.955 0.064 O3 #26 H5 #5 2.517 0.561 1.014 -0.454 -12.611 3.368 0.034 O3 #26 N1 #12 3.153 0.171 0.630 -0.459 27.609 3.767 0.072 O3 #26 C1 #13 3.172 0.366 0.905 -0.539 0.864 3.955 0.064 O3 #26 C2 #14 4.516 -0.042 0.011 -0.054 7.091 3.955 0.064 O3 #26 C6 #19 2.907 1.296 2.239 -0.943 8.212 3.955 0.064 O3 #26 C7 #20 4.287 -0.053 0.023 -0.076 7.466 3.955 0.064 O3 #26 C10 #23 3.843 -0.062 0.093 -0.155 6.238 3.955 0.064 S1 #27 H5 #5 2.920 0.312 0.768 -0.456 10.681 3.643 0.054 S1 #27 H8 #8 2.890 0.371 0.858 -0.487 10.789 3.643 0.054 S1 #27 O1 #11 4.365 -0.082 0.020 -0.102 -1.220 3.784 0.130 S1 #27 N1 #12 3.015 1.668 3.248 -1.580 -28.265 3.945 0.138 S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.991 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 4.091 -0.133 0.137 -0.271 -7.660 4.100 0.133 S1 #27 C8 #21 4.614 -0.094 0.029 -0.123 6.046 4.100 0.133 S1 #27 C9 #22 4.080 -0.133 0.142 -0.275 -7.680 4.100 0.133 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CONBAI : 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 9909908391 MOL halgren O E = -128.3879 G = 6.18E-07 MMFF94S 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) -128.38792 Bond Stretching 4.05740 Angle Bending 14.14510 Out-of-Plane Bending 0.08840 Stretch-Bend -2.49270 Bond Torsion Rotatable Bonds -6.68261 Ring Bonds 1.13829 Total Torsion -5.54432 Nonbonded vdW Repulsion 81.32309 vdW Attraction -50.27131 Net vdW 31.05177 Electrostatic -169.69358 RMS gradient = 3.14E-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 C1 #2 10 1 0 1.458 1.436 0.022 0.161 4.664 N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.180 5.829 N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.151 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 0.077 12.950 C2 #3 N3 #5 3 10 0 1.392 1.369 0.023 0.219 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 1.405 1.369 0.036 0.501 5.829 C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #6 H32 #27 1 5 0 1.093 1.093 0.000 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 0.265 12.950 C4 #7 C5 #9 3 20 0 1.542 1.530 0.012 0.035 3.298 C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.106 6.339 C5 #9 C6 #11 20 20 0 1.540 1.526 0.014 0.053 3.663 C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.383 3.663 C6 #11 C6_ #22 20 20 0 1.552 1.526 0.026 0.173 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 0.146 4.664 N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.144 5.829 N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.081 4.240 C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.078 12.950 C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.226 5.829 N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.107 4.664 N3_ #16 C4_ #18 10 3 0 1.402 1.369 0.033 0.430 5.829 C3_ #17 H34 #33 1 5 0 1.093 1.093 0.000 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 1.095 1.093 0.002 0.001 4.766 C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.248 12.950 C4_ #18 C5_ #20 3 20 0 1.548 1.530 0.018 0.078 3.298 C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.059 6.339 C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.009 3.663 C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.018 4.852 TOTAL BOND STRAIN ENERGY = 4.0574 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 116.564 119.600 -3.036 0.169 0.821 C1 N1 #1 C6 1 10 20 0 117.967 119.679 -1.712 0.062 0.960 C2 N1 #1 C6 3 10 20 0 125.039 122.540 2.499 0.126 0.936 N1 C1 #2 H11 10 1 5 0 108.919 107.646 1.273 0.026 0.740 N1 C1 #2 H12 10 1 5 0 109.645 107.646 1.999 0.064 0.740 N1 C1 #2 H13 10 1 5 0 110.643 107.646 2.997 0.143 0.740 H11 C1 #2 H12 5 1 5 0 108.729 108.836 -0.107 0.000 0.516 H11 C1 #2 H13 5 1 5 0 110.146 108.836 1.310 0.019 0.516 H12 C1 #2 H13 5 1 5 0 108.732 108.836 -0.104 0.000 0.516 N1 C2 #3 O2 10 3 7 0 120.580 127.152 -6.572 0.898 0.907 N1 C2 #3 N3 10 3 10 0 116.916 114.923 1.993 0.138 1.612 O2 C2 #3 N3 7 3 10 0 122.502 127.152 -4.650 0.444 0.907 C2 N3 #5 C3 3 10 1 0 117.360 119.600 -2.240 0.092 0.821 C2 N3 #5 C4 3 10 3 0 127.201 120.274 6.927 0.710 0.709 C3 N3 #5 C4 1 10 3 0 115.333 119.600 -4.267 0.337 0.821 N3 C3 #6 H31 10 1 5 0 109.557 107.646 1.911 0.058 0.740 N3 C3 #6 H32 10 1 5 0 112.818 107.646 5.172 0.418 0.740 N3 C3 #6 H33 10 1 5 0 108.471 107.646 0.825 0.011 0.740 H31 C3 #6 H32 5 1 5 0 108.528 108.836 -0.308 0.001 0.516 H31 C3 #6 H33 5 1 5 0 108.338 108.836 -0.498 0.003 0.516 H32 C3 #6 H33 5 1 5 0 109.035 108.836 0.199 0.000 0.516 N3 C4 #7 O4 10 3 7 0 121.093 127.152 -6.059 0.761 0.907 N3 C4 #7 C5 10 3 20 0 116.643 115.213 1.430 0.045 1.019 O4 C4 #7 C5 7 3 20 0 122.264 129.492 -7.228 0.858 0.713 C4 C5 #9 F5 3 20 11 0 108.426 109.849 -1.423 0.053 1.184 C4 C5 #9 C6 3 20 20 0 115.909 118.273 -2.364 0.106 0.849 C4 C5 #9 C5_ 3 20 20 0 116.829 118.273 -1.444 0.039 0.849 F5 C5 #9 C6 11 20 20 0 112.297 116.673 -4.376 0.455 1.051 F5 C5 #9 C5_ 11 20 20 0 114.383 116.673 -2.290 0.123 1.051 C6 C5 #9 C5_ 20 20 20 4 87.997 90.294 -2.297 0.135 1.149 N1 C6 #11 C5 10 20 20 0 114.629 113.170 1.459 0.048 1.032 N1 C6 #11 C6_ 10 20 20 0 118.356 113.170 5.186 0.586 1.032 N1 C6 #11 H6 10 20 5 0 109.713 112.010 -2.297 0.078 0.663 C5 C6 #11 C6_ 20 20 20 4 86.909 90.294 -3.385 0.295 1.149 C5 C6 #11 H6 20 20 5 0 112.827 113.940 -1.113 0.015 0.564 C6_ C6 #11 H6 20 20 5 0 112.867 113.940 -1.073 0.014 0.564 C1_ N1_ #12 C2_ 1 10 3 0 117.966 119.600 -1.634 0.049 0.821 C1_ N1_ #12 C6_ 1 10 20 0 117.066 119.679 -2.613 0.146 0.960 C2_ N1_ #12 C6_ 3 10 20 0 124.771 122.540 2.231 0.101 0.936 N1_ C1_ #13 H14 10 1 5 0 108.305 107.646 0.659 0.007 0.740 N1_ C1_ #13 H15 10 1 5 0 111.017 107.646 3.371 0.180 0.740 N1_ C1_ #13 H16 10 1 5 0 109.804 107.646 2.158 0.074 0.740 H14 C1_ #13 H15 5 1 5 0 109.118 108.836 0.282 0.001 0.516 H14 C1_ #13 H16 5 1 5 0 109.720 108.836 0.884 0.009 0.516 H15 C1_ #13 H16 5 1 5 0 108.861 108.836 0.025 0.000 0.516 N1_ C2_ #14 O2_ 10 3 7 0 120.981 127.152 -6.171 0.790 0.907 N1_ C2_ #14 N3_ 10 3 10 0 116.772 114.923 1.849 0.119 1.612 O2_ C2_ #14 N3_ 7 3 10 0 122.248 127.152 -4.904 0.495 0.907 C2_ N3_ #16 C3_ 3 10 1 0 117.162 119.600 -2.438 0.109 0.821 C2_ N3_ #16 C4_ 3 10 3 0 126.654 120.274 6.380 0.605 0.709 C3_ N3_ #16 C4_ 1 10 3 0 116.041 119.600 -3.559 0.234 0.821 N3_ C3_ #17 H34 10 1 5 0 112.342 107.646 4.696 0.346 0.740 N3_ C3_ #17 H35 10 1 5 0 108.338 107.646 0.692 0.008 0.740 N3_ C3_ #17 H36 10 1 5 0 110.001 107.646 2.355 0.088 0.740 H34 C3_ #17 H35 5 1 5 0 109.144 108.836 0.308 0.001 0.516 H34 C3_ #17 H36 5 1 5 0 108.459 108.836 -0.377 0.002 0.516 H35 C3_ #17 H36 5 1 5 0 108.483 108.836 -0.353 0.001 0.516 N3_ C4_ #18 O4_ 10 3 7 0 121.133 127.152 -6.019 0.751 0.907 N3_ C4_ #18 C5_ 10 3 20 0 116.734 115.213 1.521 0.051 1.019 O4_ C4_ #18 C5_ 7 3 20 0 122.132 129.492 -7.360 0.890 0.713 C5 C5_ #20 C4_ 20 20 3 0 116.786 118.273 -1.487 0.042 0.849 C5 C5_ #20 F5_ 20 20 11 0 115.306 116.673 -1.367 0.043 1.051 C5 C5_ #20 C6_ 20 20 20 4 86.736 90.294 -3.558 0.327 1.149 C4_ C5_ #20 F5_ 3 20 11 0 108.048 109.849 -1.801 0.085 1.184 C4_ C5_ #20 C6_ 3 20 20 0 114.878 118.273 -3.395 0.220 0.849 F5_ C5_ #20 C6_ 11 20 20 0 114.105 116.673 -2.568 0.155 1.051 C6 C6_ #22 N1_ 20 20 10 0 118.257 113.170 5.087 0.565 1.032 C6 C6_ #22 C5_ 20 20 20 4 88.789 90.294 -1.505 0.058 1.149 C6 C6_ #22 H6_ 20 20 5 0 111.993 113.940 -1.947 0.048 0.564 N1_ C6_ #22 C5_ 10 20 20 0 114.879 113.170 1.709 0.065 1.032 N1_ C6_ #22 H6_ 10 20 5 0 110.338 112.010 -1.672 0.041 0.663 C5_ C6_ #22 H6_ 20 20 5 0 111.001 113.940 -2.939 0.109 0.564 TOTAL ANGLE STRAIN ENERGY = 14.1451 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 116.564 -3.036 0.022 0.004 -0.021 C2 N1 #1 C1 3 10 1 0 116.564 -3.036 0.021 -0.055 0.340 C1 N1 #1 C6 1 10 20 0 117.967 -1.712 0.022 -0.029 0.300 C6 N1 #1 C1 20 10 1 0 117.967 -1.712 0.023 -0.029 0.300 C2 N1 #1 C6 3 10 20 0 125.039 2.499 0.021 0.040 0.300 C6 N1 #1 C2 20 10 3 0 125.039 2.499 0.023 0.043 0.300 N1 C1 #2 H11 10 1 5 0 108.919 1.273 0.022 0.019 0.261 H11 C1 #2 N1 5 1 10 0 108.919 1.273 0.001 0.000 0.043 N1 C1 #2 H12 10 1 5 0 109.645 1.999 0.022 0.029 0.261 H12 C1 #2 N1 5 1 10 0 109.645 1.999 0.002 0.000 0.043 N1 C1 #2 H13 10 1 5 0 110.643 2.997 0.022 0.044 0.261 H13 C1 #2 N1 5 1 10 0 110.643 2.997 0.000 0.000 0.043 H11 C1 #2 H12 5 1 5 0 108.729 -0.107 0.001 0.000 0.115 H12 C1 #2 H11 5 1 5 0 108.729 -0.107 0.002 0.000 0.115 H11 C1 #2 H13 5 1 5 0 110.146 1.310 0.001 0.000 0.115 H13 C1 #2 H11 5 1 5 0 110.146 1.310 0.000 0.000 0.115 H12 C1 #2 H13 5 1 5 0 108.732 -0.104 0.002 0.000 0.115 H13 C1 #2 H12 5 1 5 0 108.732 -0.104 0.000 0.000 0.115 N1 C2 #3 O2 10 3 7 0 120.580 -6.572 0.021 -0.123 0.353 O2 C2 #3 N1 7 3 10 0 120.580 -6.572 0.009 -0.117 0.771 N1 C2 #3 N3 10 3 10 0 116.916 1.993 0.021 0.111 1.050 N3 C2 #3 N1 10 3 10 0 116.916 1.993 0.023 0.123 1.050 O2 C2 #3 N3 7 3 10 0 122.502 -4.650 0.009 -0.082 0.771 N3 C2 #3 O2 10 3 7 0 122.502 -4.650 0.023 -0.096 0.353 C2 N3 #5 C3 3 10 1 0 117.360 -2.240 0.023 -0.045 0.340 C3 N3 #5 C2 1 10 3 0 117.360 -2.240 0.019 0.002 -0.021 C2 N3 #5 C4 3 10 3 0 127.201 6.927 0.023 -0.089 -0.219 C4 N3 #5 C2 3 10 3 0 127.201 6.927 0.036 -0.136 -0.219 C3 N3 #5 C4 1 10 3 0 115.333 -4.267 0.019 0.004 -0.021 C4 N3 #5 C3 3 10 1 0 115.333 -4.267 0.036 -0.131 0.340 N3 C3 #6 H31 10 1 5 0 109.557 1.911 0.019 0.024 0.261 H31 C3 #6 N3 5 1 10 0 109.557 1.911 0.002 0.000 0.043 N3 C3 #6 H32 10 1 5 0 112.818 5.172 0.019 0.064 0.261 H32 C3 #6 N3 5 1 10 0 112.818 5.172 0.000 0.000 0.043 N3 C3 #6 H33 10 1 5 0 108.471 0.825 0.019 0.010 0.261 H33 C3 #6 N3 5 1 10 0 108.471 0.825 0.002 0.000 0.043 H31 C3 #6 H32 5 1 5 0 108.528 -0.308 0.002 0.000 0.115 H32 C3 #6 H31 5 1 5 0 108.528 -0.308 0.000 0.000 0.115 H31 C3 #6 H33 5 1 5 0 108.338 -0.498 0.002 0.000 0.115 H33 C3 #6 H31 5 1 5 0 108.338 -0.498 0.002 0.000 0.115 H32 C3 #6 H33 5 1 5 0 109.035 0.199 0.000 0.000 0.115 H33 C3 #6 H32 5 1 5 0 109.035 0.199 0.002 0.000 0.115 N3 C4 #7 O4 10 3 7 0 121.093 -6.059 0.036 -0.192 0.353 O4 C4 #7 N3 7 3 10 0 121.093 -6.059 0.017 -0.201 0.771 N3 C4 #7 C5 10 3 20 0 116.643 1.430 0.036 0.039 0.300 C5 C4 #7 N3 20 3 10 0 116.643 1.430 0.012 0.013 0.300 O4 C4 #7 C5 7 3 20 0 122.264 -7.228 0.017 -0.270 0.865 C5 C4 #7 O4 20 3 7 0 122.264 -7.228 0.012 0.040 -0.181 C4 C5 #9 F5 3 20 11 0 108.426 -1.423 0.012 -0.013 0.300 F5 C5 #9 C4 11 20 3 0 108.426 -1.423 0.015 -0.017 0.300 C4 C5 #9 C6 3 20 20 0 115.909 -2.364 0.012 -0.022 0.300 C6 C5 #9 C4 20 20 3 0 115.909 -2.364 0.014 -0.026 0.300 C4 C5 #9 C5_ 3 20 20 0 116.829 -1.444 0.012 -0.013 0.300 C5_ C5 #9 C4 20 20 3 0 116.829 -1.444 0.040 -0.043 0.300 F5 C5 #9 C6 11 20 20 0 112.297 -4.376 0.015 -0.051 0.300 C6 C5 #9 F5 20 20 11 0 112.297 -4.376 0.014 -0.048 0.300 F5 C5 #9 C5_ 11 20 20 0 114.383 -2.290 0.015 -0.027 0.300 C5_ C5 #9 F5 20 20 11 0 114.383 -2.290 0.040 -0.068 0.300 C6 C5 #9 C5_ 20 20 20 4 87.997 -2.297 0.014 -0.024 0.283 C5_ C5 #9 C6 20 20 20 4 87.997 -2.297 0.040 -0.065 0.283 N1 C6 #11 C5 10 20 20 0 114.629 1.459 0.023 0.025 0.300 C5 C6 #11 N1 20 20 10 0 114.629 1.459 0.014 0.016 0.300 N1 C6 #11 C6_ 10 20 20 0 118.356 5.186 0.023 0.089 0.300 C6_ C6 #11 N1 20 20 10 0 118.356 5.186 0.026 0.103 0.300 N1 C6 #11 H6 10 20 5 0 109.713 -2.297 0.023 -0.039 0.300 H6 C6 #11 N1 5 20 10 0 109.713 -2.297 0.004 -0.003 0.100 C5 C6 #11 C6_ 20 20 20 4 86.909 -3.385 0.014 -0.035 0.283 C6_ C6 #11 C5 20 20 20 4 86.909 -3.385 0.026 -0.063 0.283 C5 C6 #11 H6 20 20 5 0 112.827 -1.113 0.014 -0.003 0.079 H6 C6 #11 C5 5 20 20 0 112.827 -1.113 0.004 -0.001 0.101 C6_ C6 #11 H6 20 20 5 0 112.867 -1.073 0.026 -0.006 0.079 H6 C6 #11 C6_ 5 20 20 0 112.867 -1.073 0.004 -0.001 0.101 C1_ N1_ #12 C2_ 1 10 3 0 117.966 -1.634 0.021 0.002 -0.021 C2_ N1_ #12 C1_ 3 10 1 0 117.966 -1.634 0.019 -0.026 0.340 C1_ N1_ #12 C6_ 1 10 20 0 117.066 -2.613 0.021 -0.042 0.300 C6_ N1_ #12 C1_ 20 10 1 0 117.066 -2.613 0.017 -0.033 0.300 C2_ N1_ #12 C6_ 3 10 20 0 124.771 2.231 0.019 0.032 0.300 C6_ N1_ #12 C2_ 20 10 3 0 124.771 2.231 0.017 0.028 0.300 N1_ C1_ #13 H14 10 1 5 0 108.305 0.659 0.021 0.009 0.261 H14 C1_ #13 N1_ 5 1 10 0 108.305 0.659 0.001 0.000 0.043 N1_ C1_ #13 H15 10 1 5 0 111.017 3.371 0.021 0.047 0.261 H15 C1_ #13 N1_ 5 1 10 0 111.017 3.371 0.001 0.000 0.043 N1_ C1_ #13 H16 10 1 5 0 109.804 2.158 0.021 0.030 0.261 H16 C1_ #13 N1_ 5 1 10 0 109.804 2.158 0.001 0.000 0.043 H14 C1_ #13 H15 5 1 5 0 109.118 0.282 0.001 0.000 0.115 H15 C1_ #13 H14 5 1 5 0 109.118 0.282 0.001 0.000 0.115 H14 C1_ #13 H16 5 1 5 0 109.720 0.884 0.001 0.000 0.115 H16 C1_ #13 H14 5 1 5 0 109.720 0.884 0.001 0.000 0.115 H15 C1_ #13 H16 5 1 5 0 108.861 0.025 0.001 0.000 0.115 H16 C1_ #13 H15 5 1 5 0 108.861 0.025 0.001 0.000 0.115 N1_ C2_ #14 O2_ 10 3 7 0 120.981 -6.171 0.019 -0.103 0.353 O2_ C2_ #14 N1_ 7 3 10 0 120.981 -6.171 0.009 -0.110 0.771 N1_ C2_ #14 N3_ 10 3 10 0 116.772 1.849 0.019 0.092 1.050 N3_ C2_ #14 N1_ 10 3 10 0 116.772 1.849 0.024 0.116 1.050 O2_ C2_ #14 N3_ 7 3 10 0 122.248 -4.904 0.009 -0.088 0.771 N3_ C2_ #14 O2_ 10 3 7 0 122.248 -4.904 0.024 -0.103 0.353 C2_ N3_ #16 C3_ 3 10 1 0 117.162 -2.438 0.024 -0.049 0.340 C3_ N3_ #16 C2_ 1 10 3 0 117.162 -2.438 0.018 0.002 -0.021 C2_ N3_ #16 C4_ 3 10 3 0 126.654 6.380 0.024 -0.083 -0.219 C4_ N3_ #16 C2_ 3 10 3 0 126.654 6.380 0.033 -0.116 -0.219 C3_ N3_ #16 C4_ 1 10 3 0 116.041 -3.559 0.018 0.003 -0.021 C4_ N3_ #16 C3_ 3 10 1 0 116.041 -3.559 0.033 -0.101 0.340 N3_ C3_ #17 H34 10 1 5 0 112.342 4.696 0.018 0.056 0.261 H34 C3_ #17 N3_ 5 1 10 0 112.342 4.696 0.000 0.000 0.043 N3_ C3_ #17 H35 10 1 5 0 108.338 0.692 0.018 0.008 0.261 H35 C3_ #17 N3_ 5 1 10 0 108.338 0.692 0.002 0.000 0.043 N3_ C3_ #17 H36 10 1 5 0 110.001 2.355 0.018 0.028 0.261 H36 C3_ #17 N3_ 5 1 10 0 110.001 2.355 0.002 0.000 0.043 H34 C3_ #17 H35 5 1 5 0 109.144 0.308 0.000 0.000 0.115 H35 C3_ #17 H34 5 1 5 0 109.144 0.308 0.002 0.000 0.115 H34 C3_ #17 H36 5 1 5 0 108.459 -0.377 0.000 0.000 0.115 H36 C3_ #17 H34 5 1 5 0 108.459 -0.377 0.002 0.000 0.115 H35 C3_ #17 H36 5 1 5 0 108.483 -0.353 0.002 0.000 0.115 H36 C3_ #17 H35 5 1 5 0 108.483 -0.353 0.002 0.000 0.115 N3_ C4_ #18 O4_ 10 3 7 0 121.133 -6.019 0.033 -0.177 0.353 O4_ C4_ #18 N3_ 7 3 10 0 121.133 -6.019 0.017 -0.194 0.771 N3_ C4_ #18 C5_ 10 3 20 0 116.734 1.521 0.033 0.038 0.300 C5_ C4_ #18 N3_ 20 3 10 0 116.734 1.521 0.018 0.021 0.300 O4_ C4_ #18 C5_ 7 3 20 0 122.132 -7.360 0.017 -0.265 0.865 C5_ C4_ #18 O4_ 20 3 7 0 122.132 -7.360 0.018 0.062 -0.181 C5 C5_ #20 C4_ 20 20 3 0 116.786 -1.487 0.040 -0.044 0.300 C4_ C5_ #20 C5 3 20 20 0 116.786 -1.487 0.018 -0.021 0.300 C5 C5_ #20 F5_ 20 20 11 0 115.306 -1.367 0.040 -0.041 0.300 F5_ C5_ #20 C5 11 20 20 0 115.306 -1.367 0.012 -0.012 0.300 C5 C5_ #20 C6_ 20 20 20 4 86.736 -3.558 0.040 -0.100 0.283 C6_ C5_ #20 C5 20 20 20 4 86.736 -3.558 0.006 -0.015 0.283 C4_ C5_ #20 F5_ 3 20 11 0 108.048 -1.801 0.018 -0.025 0.300 F5_ C5_ #20 C4_ 11 20 3 0 108.048 -1.801 0.012 -0.016 0.300 C4_ C5_ #20 C6_ 3 20 20 0 114.878 -3.395 0.018 -0.047 0.300 C6_ C5_ #20 C4_ 20 20 3 0 114.878 -3.395 0.006 -0.015 0.300 F5_ C5_ #20 C6_ 11 20 20 0 114.105 -2.568 0.012 -0.022 0.300 C6_ C5_ #20 F5_ 20 20 11 0 114.105 -2.568 0.006 -0.011 0.300 C6 C6_ #22 N1_ 20 20 10 0 118.257 5.087 0.026 0.101 0.300 N1_ C6_ #22 C6 10 20 20 0 118.257 5.087 0.017 0.064 0.300 C6 C6_ #22 C5_ 20 20 20 4 88.789 -1.505 0.026 -0.028 0.283 C5_ C6_ #22 C6 20 20 20 4 88.789 -1.505 0.006 -0.006 0.283 C6 C6_ #22 H6_ 20 20 5 0 111.993 -1.947 0.026 -0.010 0.079 H6_ C6_ #22 C6 5 20 20 0 111.993 -1.947 0.007 -0.004 0.101 N1_ C6_ #22 C5_ 10 20 20 0 114.879 1.709 0.017 0.021 0.300 C5_ C6_ #22 N1_ 20 20 10 0 114.879 1.709 0.006 0.008 0.300 N1_ C6_ #22 H6_ 10 20 5 0 110.338 -1.672 0.017 -0.021 0.300 H6_ C6_ #22 N1_ 5 20 10 0 110.338 -1.672 0.007 -0.003 0.100 C5_ C6_ #22 H6_ 20 20 5 0 111.001 -2.939 0.006 -0.003 0.079 H6_ C6_ #22 C5_ 5 20 20 0 111.001 -2.939 0.007 -0.005 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4927 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -6.300 0.013 0.015 C1 N1 C6 C2 #3 1 10 20 3 6.381 0.013 0.015 C2 N1 C6 C1 #2 3 10 20 1 -6.885 0.016 0.015 N1 C2 O2 N3 #5 10 3 7 10 0.316 0.000 0.113 N1 C2 N3 O2 #4 10 3 10 7 -0.305 0.000 0.113 O2 C2 N3 N1 #1 7 3 10 10 0.322 0.000 0.113 C2 N3 C3 C4 #7 3 10 1 3 3.136 0.003 0.015 C2 N3 C4 C3 #6 3 10 3 1 -3.498 0.004 0.015 C3 N3 C4 C2 #3 1 10 3 3 3.082 0.003 0.015 N3 C4 O4 C5 #9 10 3 7 20 -0.264 0.000 0.129 N3 C4 C5 O4 #8 10 3 20 7 0.253 0.000 0.129 O4 C4 C5 N3 #5 7 3 20 10 -0.267 0.000 0.129 C1_ N1_ C2_ C6_ #22 1 10 3 20 4.314 0.006 0.015 C1_ N1_ C6_ C2_ #14 1 10 20 3 -4.278 0.006 0.015 C2_ N1_ C6_ C1_ #13 3 10 20 1 4.639 0.007 0.015 N1_ C2_ O2_ N3_ #16 10 3 7 10 0.000 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 0.000 0.000 0.113 C2_ N3_ C3_ C4_ #18 3 10 1 3 3.638 0.004 0.015 C2_ N3_ C4_ C3_ #17 3 10 3 1 -4.036 0.005 0.015 C3_ N3_ C4_ C2_ #14 1 10 3 3 3.603 0.004 0.015 N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.421 0.001 0.129 N3_ C4_ C5_ O4_ #19 10 3 20 7 0.404 0.000 0.129 O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.426 0.001 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0884 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -175.911 0.031 0.000 6.000 0.000 N1 C2 #3 N3 #5 C4 10 3 10 3 0 8.028 0.117 0.000 6.000 0.000 N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.967 0.141 0.000 0.000 0.200 N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.347 0.114 0.000 0.000 0.200 N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.050 0.136 0.000 0.000 0.200 N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -24.742 0.127 0.000 0.000 0.200 N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.057 0.116 0.000 0.000 0.200 N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -154.730 0.075 0.000 0.000 0.200 C1 N1 #1 C2 #3 O2 1 10 3 7 0 -7.406 -0.386 -0.491 6.218 0.000 C1 N1 #1 C2 #3 N3 1 10 3 10 0 172.948 0.090 0.000 6.000 0.000 C1 N1 #1 C6 #11 C5 1 10 20 20 0 172.223 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 71.852 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 H6 1 10 20 5 0 -59.635 0.000 0.000 0.000 0.000 C2 N1 #1 C1 #2 H11 3 10 1 5 0 72.005 -0.162 -2.334 1.517 -0.065 C2 N1 #1 C1 #2 H12 3 10 1 5 0 -46.860 -1.165 -2.334 1.517 -0.065 C2 N1 #1 C1 #2 H13 3 10 1 5 0 -166.785 0.041 -2.334 1.517 -0.065 C2 N1 #1 C6 #11 C5 3 10 20 20 0 -15.577 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -115.948 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.565 0.000 0.000 0.000 0.000 C2 N3 #5 C3 #6 H31 3 10 1 5 0 132.110 0.392 -2.334 1.517 -0.065 C2 N3 #5 C3 #6 H32 3 10 1 5 0 11.092 -2.316 -2.334 1.517 -0.065 C2 N3 #5 C3 #6 H33 3 10 1 5 0 -109.811 0.511 -2.334 1.517 -0.065 C2 N3 #5 C4 #7 O4 3 10 3 7 0 -179.792 0.000 0.733 -0.543 -0.163 C2 N3 #5 C4 #7 C5 3 10 3 20 0 -0.087 0.000 0.000 6.000 0.000 O2 C2 #3 N1 #1 C6 7 3 10 20 0 -179.703 0.000 0.000 6.000 0.000 O2 C2 #3 N3 #5 C3 7 3 10 1 0 4.450 -0.453 -0.491 6.218 0.000 O2 C2 #3 N3 #5 C4 7 3 10 3 0 -171.611 -0.015 0.733 -0.543 -0.163 N3 C2 #3 N1 #1 C6 10 3 10 20 0 0.651 0.001 0.000 6.000 0.000 N3 C4 #7 C5 #9 F5 10 3 20 11 0 -142.607 -0.207 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C6 10 3 20 20 0 -15.275 -0.255 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 86.387 -0.122 0.000 0.000 -0.300 C3 N3 #5 C4 #7 O4 1 10 3 7 0 4.078 -0.459 -0.491 6.218 0.000 C3 N3 #5 C4 #7 C5 1 10 3 20 0 -176.217 0.026 0.000 6.000 0.000 C4 N3 #5 C3 #6 H31 3 10 1 5 0 -51.361 -0.973 -2.334 1.517 -0.065 C4 N3 #5 C3 #6 H32 3 10 1 5 0 -172.379 0.014 -2.334 1.517 -0.065 C4 N3 #5 C3 #6 H33 3 10 1 5 0 66.718 -0.350 -2.334 1.517 -0.065 C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.867 0.000 0.000 0.000 0.000 C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.586 0.070 0.000 0.000 0.083 C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -25.047 0.126 0.000 0.000 0.200 C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 103.459 0.165 0.000 0.000 0.200 C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -141.357 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 F5 7 3 20 11 0 37.094 0.273 0.000 0.400 0.400 O4 C4 #7 C5 #9 C6 7 3 20 20 0 164.426 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -93.912 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -141.172 0.145 0.000 0.000 0.200 C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -23.374 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 88.840 0.115 -0.057 0.000 0.307 C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -117.071 -0.298 0.000 0.000 -0.300 C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 62.452 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.980 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 143.789 0.132 0.000 0.000 0.200 C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.168 0.126 -0.057 0.000 0.307 F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -92.753 0.114 0.000 0.000 0.200 F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.793 0.146 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -153.228 0.083 0.000 0.000 0.200 F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.722 0.127 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 90.462 0.102 0.000 0.000 0.200 C6 N1 #1 C1 #2 H11 20 10 1 5 0 -115.132 0.295 0.000 0.000 0.300 C6 N1 #1 C1 #2 H12 20 10 1 5 0 126.003 0.293 0.000 0.000 0.300 C6 N1 #1 C1 #2 H13 20 10 1 5 0 6.078 0.292 0.000 0.000 0.300 C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.134 0.000 0.000 0.000 0.000 C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -138.361 0.157 0.000 0.000 0.200 C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -23.176 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -99.161 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.049 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.127 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 139.309 0.153 0.000 0.000 0.200 N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -171.946 0.118 0.000 6.000 0.000 N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 12.591 0.285 0.000 6.000 0.000 N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.320 0.172 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 25.682 0.122 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -99.882 0.149 0.000 0.000 0.200 C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 2.887 -0.475 -0.491 6.218 0.000 C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -177.059 0.016 0.000 6.000 0.000 C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 157.964 0.000 0.000 0.000 0.000 C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 31.580 0.000 0.000 0.000 0.000 C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 85.102 0.215 -2.334 1.517 -0.065 C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -34.677 -1.660 -2.334 1.517 -0.065 C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -155.105 0.136 -2.334 1.517 -0.065 C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.825 0.000 0.000 0.000 0.000 C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -143.209 0.000 0.000 0.000 0.000 C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 17.757 -2.189 -2.334 1.517 -0.065 C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -102.890 0.482 -2.334 1.517 -0.065 C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 138.681 0.320 -2.334 1.517 -0.065 C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 178.596 0.000 0.733 -0.543 -0.163 C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -1.876 0.006 0.000 6.000 0.000 O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 177.633 0.010 0.000 6.000 0.000 O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 8.109 -0.365 -0.491 6.218 0.000 O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -167.354 -0.034 0.733 -0.543 -0.163 N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -2.313 0.010 0.000 6.000 0.000 N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 111.008 -0.284 0.000 0.000 -0.300 N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -17.643 -0.240 0.000 0.000 -0.300 C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.088 -0.473 -0.491 6.218 0.000 C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -177.384 0.013 0.000 6.000 0.000 C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -166.293 0.044 -2.334 1.517 -0.065 C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 73.060 -0.126 -2.334 1.517 -0.065 C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -45.369 -1.228 -2.334 1.517 -0.065 C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.725 0.038 0.000 0.000 0.083 O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -69.469 0.375 0.000 0.400 0.400 O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 161.880 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.849 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.396 0.246 -0.057 0.000 0.307 C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.881 0.243 -0.057 0.000 0.307 F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 26.161 0.120 0.000 0.000 0.200 C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -90.052 0.150 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 150.168 0.149 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 29.741 0.152 0.000 0.000 0.300 H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.668 0.270 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = -5.5443 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -145.324 31.052 81.323 -50.271 -169.694 -6.683 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 C1 #2 2.684 1.818 2.967 -1.149 -15.581 3.747 0.067 N3 #5 C1 #2 3.688 -0.058 0.148 -0.206 -8.400 3.914 0.070 C3 #6 N1 #1 3.693 -0.059 0.146 -0.204 -11.683 3.914 0.070 C3 #6 O2 #4 2.736 1.452 2.470 -1.018 -15.293 3.747 0.067 C4 #7 N1 #1 2.878 1.504 2.562 -1.059 -28.713 3.938 0.070 C4 #7 C1 #2 4.334 -0.054 0.021 -0.075 13.116 3.961 0.068 C4 #7 O2 #4 3.614 -0.060 0.115 -0.175 -22.358 3.776 0.066 O4 #8 N1 #1 4.114 -0.053 0.019 -0.072 26.599 3.717 0.070 O4 #8 C2 #3 3.611 -0.060 0.115 -0.176 -26.753 3.776 0.066 O4 #8 C3 #6 2.681 1.846 3.005 -1.159 -15.602 3.747 0.067 C5 #9 C1 #2 3.881 -0.068 0.082 -0.149 6.674 3.938 0.068 C5 #9 C2 #3 2.951 1.154 2.066 -0.912 20.102 3.961 0.068 C5 #9 O2 #4 4.175 -0.049 0.016 -0.065 -15.725 3.747 0.067 C5 #9 C3 #6 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068 F5 #10 N1 #1 3.661 -0.054 0.040 -0.093 11.701 3.568 0.055 F5 #10 N3 #5 3.551 -0.055 0.059 -0.114 8.659 3.568 0.055 F5 #10 O4 #8 2.748 0.171 0.617 -0.446 15.121 3.287 0.070 C6 #11 O2 #4 3.656 -0.065 0.091 -0.156 -8.618 3.747 0.067 C6 #11 N3 #5 2.870 1.451 2.491 -1.040 -8.063 3.914 0.070 C6 #11 C3 #6 4.322 -0.053 0.020 -0.074 5.128 3.938 0.068 C6 #11 O4 #8 3.754 -0.067 0.065 -0.131 -8.397 3.747 0.067 N1_ #12 N1 #1 3.004 0.751 1.522 -0.771 27.919 3.890 0.072 N1_ #12 C1 #2 3.138 0.399 0.985 -0.586 -18.287 3.914 0.070 N1_ #12 C2 #3 4.124 -0.065 0.038 -0.103 -32.119 3.938 0.070 N1_ #12 C5 #9 3.442 0.020 0.343 -0.322 -14.645 3.914 0.070 C1_ #13 N1 #1 3.947 -0.069 0.063 -0.132 -14.586 3.914 0.070 C1_ #13 C1 #2 3.631 -0.043 0.188 -0.230 8.125 3.938 0.068 C1_ #13 C6 #11 3.516 -0.006 0.278 -0.284 4.716 3.938 0.068 C2_ #14 N1 #1 3.418 0.049 0.400 -0.350 -38.656 3.938 0.070 C2_ #14 C1 #2 3.530 -0.003 0.284 -0.287 19.210 3.961 0.068 C2_ #14 C2 #3 4.197 -0.062 0.035 -0.096 37.224 3.984 0.068 C2_ #14 C5 #9 4.071 -0.066 0.048 -0.113 19.516 3.961 0.068 C2_ #14 C6 #11 3.457 0.036 0.365 -0.329 11.026 3.961 0.068 O2_ #15 C1 #2 4.121 -0.052 0.019 -0.071 -13.618 3.747 0.067 O2_ #15 C1_ #13 2.716 1.587 2.654 -1.067 -15.404 3.747 0.067 N3_ #16 N1 #1 3.372 0.055 0.421 -0.366 23.856 3.890 0.072 N3_ #16 C1 #2 3.918 -0.070 0.069 -0.139 -10.552 3.914 0.070 N3_ #16 C2 #3 3.722 -0.059 0.142 -0.202 -25.522 3.938 0.070 N3_ #16 O2 #4 4.262 -0.045 0.012 -0.057 18.441 3.717 0.070 N3_ #16 N3 #5 4.098 -0.066 0.037 -0.103 14.129 3.890 0.072 N3_ #16 C4 #7 4.142 -0.064 0.036 -0.100 -19.201 3.938 0.070 N3_ #16 C5 #9 3.666 -0.055 0.160 -0.214 -9.884 3.914 0.070 N3_ #16 C6 #11 3.512 -0.014 0.269 -0.283 -8.811 3.914 0.070 N3_ #16 C1_ #13 3.699 -0.059 0.143 -0.202 -8.375 3.914 0.070 C3_ #17 N1 #1 4.377 -0.051 0.016 -0.067 -13.170 3.914 0.070 C3_ #17 C2 #3 4.389 -0.051 0.018 -0.069 15.490 3.961 0.068 C3_ #17 N1_ #12 3.685 -0.057 0.150 -0.207 -11.710 3.914 0.070 C3_ #17 O2_ #15 2.730 1.489 2.519 -1.031 -15.323 3.747 0.067 C4_ #18 N1 #1 3.247 0.234 0.722 -0.489 -34.006 3.938 0.070 C4_ #18 C1 #2 4.254 -0.058 0.027 -0.085 13.361 3.961 0.068 C4_ #18 C2 #3 3.419 0.077 0.444 -0.367 38.112 3.984 0.068 C4_ #18 O2 #4 4.238 -0.047 0.015 -0.062 -25.470 3.776 0.066 C4_ #18 N3 #5 3.322 0.135 0.557 -0.421 -23.870 3.938 0.070 C4_ #18 C3 #6 4.325 -0.054 0.022 -0.076 13.142 3.961 0.068 C4_ #18 C4 #7 3.019 0.918 1.735 -0.817 27.015 3.984 0.068 C4_ #18 O4 #8 3.763 -0.066 0.069 -0.134 -28.644 3.776 0.066 C4_ #18 F5 #10 3.809 -0.047 0.028 -0.075 -11.098 3.638 0.050 C4_ #18 C6 #11 3.065 0.683 1.398 -0.714 10.379 3.961 0.068 C4_ #18 N1_ #12 2.869 1.564 2.645 -1.081 -28.805 3.938 0.070 C4_ #18 C1_ #13 4.318 -0.055 0.022 -0.077 13.165 3.961 0.068 C4_ #18 O2_ #15 3.601 -0.059 0.120 -0.179 -22.434 3.776 0.066 O4_ #19 N1 #1 3.982 -0.060 0.029 -0.089 27.468 3.717 0.070 O4_ #19 C2 #3 3.728 -0.065 0.077 -0.143 -34.567 3.776 0.066 O4_ #19 N3 #5 3.279 0.014 0.330 -0.316 23.886 3.717 0.070 O4_ #19 C3 #6 3.902 -0.063 0.039 -0.102 -14.372 3.747 0.067 O4_ #19 C4 #7 2.997 0.447 1.036 -0.588 -35.848 3.776 0.066 O4_ #19 O4 #8 3.409 -0.075 0.104 -0.179 31.192 3.493 0.076 O4_ #19 C5 #9 3.191 0.098 0.476 -0.378 -15.375 3.747 0.067 O4_ #19 C6 #11 3.944 -0.061 0.034 -0.095 -10.664 3.747 0.067 O4_ #19 N1_ #12 4.103 -0.054 0.019 -0.073 26.665 3.717 0.070 O4_ #19 C2_ #14 3.606 -0.060 0.118 -0.177 -26.795 3.776 0.066 O4_ #19 C3_ #17 2.693 1.751 2.877 -1.126 -15.532 3.747 0.067 C5_ #20 N1 #1 3.031 0.696 1.428 -0.732 -16.599 3.914 0.070 C5_ #20 C1 #2 4.138 -0.062 0.036 -0.098 8.351 3.938 0.068 C5_ #20 C2 #3 3.594 -0.027 0.229 -0.256 22.073 3.961 0.068 C5_ #20 N3 #5 3.405 0.044 0.390 -0.346 -10.629 3.914 0.070 C5_ #20 O4 #8 3.423 -0.034 0.206 -0.240 -14.346 3.747 0.067 C5_ #20 C1_ #13 3.832 -0.066 0.096 -0.162 6.757 3.938 0.068 C5_ #20 C2_ #14 2.942 1.195 2.124 -0.928 20.157 3.961 0.068 C5_ #20 O2_ #15 4.161 -0.050 0.017 -0.067 -15.778 3.747 0.067 C5_ #20 C3_ #17 3.837 -0.066 0.094 -0.161 6.750 3.938 0.068 F5_ #21 C4 #7 3.503 -0.048 0.081 -0.129 -12.052 3.638 0.050 F5_ #21 F5 #10 2.761 -0.051 0.220 -0.271 7.868 2.992 0.080 F5_ #21 C6 #11 3.330 -0.034 0.139 -0.173 -4.941 3.604 0.052 F5_ #21 N1_ #12 3.350 -0.044 0.123 -0.167 12.774 3.568 0.055 F5_ #21 C2_ #14 3.747 -0.049 0.034 -0.083 -17.981 3.638 0.050 F5_ #21 N3_ #16 3.341 -0.043 0.127 -0.170 9.195 3.568 0.055 F5_ #21 O4_ #19 2.954 -0.016 0.263 -0.279 14.081 3.287 0.070 C6_ #22 C1 #2 3.292 0.165 0.600 -0.434 5.032 3.938 0.068 C6_ #22 C2 #3 3.689 -0.050 0.166 -0.216 10.342 3.961 0.068 C6_ #22 N3 #5 3.979 -0.069 0.057 -0.125 -7.791 3.914 0.070 C6_ #22 C4 #7 3.500 0.011 0.315 -0.304 9.108 3.961 0.068 C6_ #22 F5 #10 2.842 0.389 0.871 -0.482 -5.774 3.604 0.052 C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.634 3.747 0.067 C6_ #22 N3_ #16 2.856 1.540 2.613 -1.073 -8.102 3.914 0.070 C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.149 3.938 0.068 C6_ #22 O4_ #19 3.733 -0.067 0.070 -0.136 -8.444 3.747 0.067 H11 #23 C2 #3 2.784 0.320 0.628 -0.308 0.000 3.633 0.027 H11 #23 O2 #4 2.772 0.067 0.282 -0.216 0.000 3.280 0.036 H11 #23 C6 #11 3.195 0.001 0.123 -0.122 0.000 3.599 0.028 H11 #23 N1_ #12 3.045 0.039 0.204 -0.165 0.000 3.563 0.030 H11 #23 C1_ #13 3.572 -0.028 0.031 -0.059 0.000 3.599 0.028 H11 #23 C2_ #14 3.025 0.074 0.255 -0.181 0.000 3.633 0.027 H11 #23 O2_ #15 3.386 -0.035 0.024 -0.059 0.000 3.280 0.036 H11 #23 N3_ #16 3.456 -0.029 0.044 -0.073 0.000 3.563 0.030 H11 #23 C6_ #22 3.606 -0.028 0.027 -0.055 0.000 3.599 0.028 H12 #24 C2 #3 2.617 0.704 1.162 -0.458 0.000 3.633 0.027 H12 #24 O2 #4 2.539 0.363 0.743 -0.380 0.000 3.280 0.036 H12 #24 C6 #11 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028 H13 #25 C2 #3 3.338 -0.016 0.079 -0.095 0.000 3.633 0.027 H13 #25 C6 #11 2.556 0.847 1.360 -0.513 0.000 3.599 0.028 H13 #25 N1_ #12 2.890 0.138 0.370 -0.232 0.000 3.563 0.030 H13 #25 C1_ #13 2.982 0.084 0.275 -0.190 0.000 3.599 0.028 H13 #25 C2_ #14 3.623 -0.027 0.028 -0.056 0.000 3.633 0.027 H13 #25 C6_ #22 3.092 0.030 0.181 -0.151 0.000 3.599 0.028 H31 #26 C2 #3 3.219 0.002 0.123 -0.121 0.000 3.633 0.027 H31 #26 O2 #4 3.616 -0.028 0.010 -0.038 0.000 3.280 0.036 H31 #26 C4 #7 2.629 0.669 1.114 -0.445 0.000 3.633 0.027 H31 #26 O4 #8 2.511 0.426 0.835 -0.409 0.000 3.280 0.036 H32 #27 C2 #3 2.538 0.992 1.548 -0.556 0.000 3.633 0.027 H32 #27 O2 #4 2.328 1.101 1.764 -0.663 0.000 3.280 0.036 H32 #27 C4 #7 3.363 -0.018 0.072 -0.091 0.000 3.633 0.027 H33 #28 C2 #3 3.073 0.050 0.213 -0.163 0.000 3.633 0.027 H33 #28 O2 #4 3.342 -0.036 0.028 -0.064 0.000 3.280 0.036 H33 #28 C4 #7 2.724 0.429 0.782 -0.354 0.000 3.633 0.027 H33 #28 O4 #8 2.755 0.078 0.303 -0.225 0.000 3.280 0.036 H33 #28 O4_ #19 3.378 -0.035 0.025 -0.060 0.000 3.280 0.036 H6 #29 C1 #2 2.792 0.272 0.564 -0.291 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 3.542 -0.030 0.032 -0.062 0.000 3.563 0.030 H6 #29 C4 #7 3.259 -0.005 0.106 -0.111 0.000 3.633 0.027 H6 #29 F5 #10 2.529 0.066 0.299 -0.233 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 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028 H6 #29 C5_ #20 3.069 0.040 0.198 -0.158 0.000 3.599 0.028 H6 #29 H13 #25 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H14 #30 C2_ #14 2.894 0.176 0.416 -0.240 0.000 3.633 0.027 H14 #30 O2_ #15 3.048 -0.026 0.091 -0.117 0.000 3.280 0.036 H14 #30 C6_ #22 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 H15 #31 C1 #2 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028 H15 #31 C2_ #14 2.596 0.773 1.255 -0.482 0.000 3.633 0.027 H15 #31 O2_ #15 2.416 0.710 1.233 -0.523 0.000 3.280 0.036 H15 #31 C6_ #22 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H15 #31 H13 #25 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022 H16 #32 N1 #1 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030 H16 #32 C1 #2 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H16 #32 C6 #11 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H16 #32 C2_ #14 3.316 -0.013 0.086 -0.100 0.000 3.633 0.027 H16 #32 C6_ #22 2.584 0.749 1.227 -0.478 0.000 3.599 0.028 H16 #32 H13 #25 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H34 #33 C2_ #14 2.540 0.986 1.540 -0.554 0.000 3.633 0.027 H34 #33 O2_ #15 2.355 0.964 1.580 -0.616 0.000 3.280 0.036 H34 #33 C4_ #18 3.356 -0.018 0.074 -0.092 0.000 3.633 0.027 H35 #34 C2_ #14 3.019 0.077 0.260 -0.183 0.000 3.633 0.027 H35 #34 O2_ #15 3.230 -0.036 0.044 -0.080 0.000 3.280 0.036 H35 #34 C4_ #18 2.781 0.324 0.635 -0.310 0.000 3.633 0.027 H35 #34 O4_ #19 2.852 0.023 0.203 -0.180 0.000 3.280 0.036 H36 #35 C2_ #14 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H36 #35 C4_ #18 2.607 0.735 1.203 -0.468 0.000 3.633 0.027 H36 #35 O4_ #19 2.468 0.540 0.997 -0.456 0.000 3.280 0.036 H6_ #36 N1 #1 3.499 -0.029 0.037 -0.067 0.000 3.563 0.030 H6_ #36 C5 #9 2.623 0.625 1.059 -0.434 0.000 3.599 0.028 H6_ #36 F5 #10 2.806 -0.033 0.086 -0.119 0.000 2.981 0.040 H6_ #36 C1_ #13 2.609 0.667 1.116 -0.449 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 3.816 -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 2.542 0.056 0.281 -0.225 0.000 2.981 0.040 H6_ #36 H6 #29 2.430 0.085 0.244 -0.159 0.000 2.970 0.022 H6_ #36 H14 #30 2.816 -0.019 0.042 -0.061 0.000 2.970 0.022 H6_ #36 H16 #32 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CORWUB10: POTASSIUM N-FORMYL-DITHIOCARBAMATE 9909908391 MOL halgren O E = -84.1720 G = 8.31E-07 MMFF94S 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) -84.17203 Bond Stretching 0.32588 Angle Bending 8.24525 Out-of-Plane Bending 0.00000 Stretch-Bend -0.68702 Bond Torsion Rotatable Bonds 0.82700 Ring Bonds 0.00000 Total Torsion 0.82700 Nonbonded vdW Repulsion 12.71007 vdW Attraction -5.33810 Net vdW 7.37197 Electrostatic -100.25510 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 ---------------------------------------------------------------------------------------- S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519 S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519 C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466 N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829 N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663 C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950 C23 #5 H23 #8 3 5 0 1.098 1.101 -0.003 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.3259 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 123.383 130.128 -6.745 0.952 0.912 S13 C13 #3 N13 72 41 10 0 124.925 121.240 3.685 0.301 1.039 S23 C13 #3 N13 72 41 10 0 111.692 121.240 -9.548 2.215 1.039 C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098 C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560 C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575 N13 C23 #5 O13 10 3 7 0 122.227 127.152 -4.925 0.499 0.907 N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874 O13 C23 #5 H23 7 3 5 0 120.938 123.439 -2.501 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 0 123.383 -6.745 0.013 -0.113 0.500 S23 C13 #3 S13 72 41 72 0 123.383 -6.745 0.021 -0.182 0.500 S13 C13 #3 N13 72 41 10 0 124.925 3.685 0.013 0.062 0.500 N13 C13 #3 S13 10 41 72 0 124.925 3.685 0.003 0.007 0.300 S23 C13 #3 N13 72 41 10 0 111.692 -9.548 0.021 -0.258 0.500 N13 C13 #3 S23 10 41 72 0 111.692 -9.548 0.003 -0.019 0.300 C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300 C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300 C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.017 0.300 H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100 C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137 H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066 N13 C23 #5 O13 10 3 7 0 122.227 -4.925 -0.010 0.045 0.353 O13 C23 #5 N13 7 3 10 0 122.227 -4.925 0.008 -0.072 0.771 N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619 H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.003 -0.006 0.169 O13 C23 #5 H23 7 3 5 0 120.938 -2.501 0.008 -0.038 0.805 H23 C23 #5 O13 5 3 7 0 120.938 -2.501 -0.003 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 0.015 C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 0.015 C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 0.015 N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102 N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102 O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.004 0.000 0.000 6.000 0.000 S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.998 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 C23 72 41 10 3 0 -179.998 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.004 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.995 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.002 0.000 0.000 6.000 0.000 O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.001 0.827 1.168 4.857 -0.341 H13 N13 #4 C23 #5 H23 28 10 3 5 0 -179.996 0.000 -0.417 5.981 0.511 TOTAL TORSION STRAIN ENERGY = 0.8270 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -92.056 7.372 12.710 -5.338 -100.255 0.827 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119 C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119 O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.348 4.281 0.097 O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097 O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066 H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028 H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.142 2.443 0.019 H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.462 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: COSFAR : 3-METHYL-2(3H)-BENZOTHIAZOLONE 9909908391 MOL halgren O E = -0.3227 G = 9.57E-07 MMFF94S 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) -0.32265 Bond Stretching 1.44947 Angle Bending 8.17261 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35541 Bond Torsion Rotatable Bonds -1.41818 Ring Bonds -0.49100 Total Torsion -1.90918 Nonbonded vdW Repulsion 32.38221 vdW Attraction -16.21790 Net vdW 16.16431 Electrostatic -23.84444 RMS gradient = 3.29E-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 ---------------------------------------------------------------------------------------- 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 1.086 1.084 0.002 0.001 5.306 C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.309 5.573 C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573 C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.083 5.573 C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573 C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.4495 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.505 98.541 -7.036 1.489 1.308 C5 N1 #3 C7 37 10 3 0 115.105 118.596 -3.491 0.280 1.023 C5 N1 #3 C8 37 10 1 0 122.701 116.332 6.369 0.882 1.038 C7 N1 #3 C8 3 10 1 0 122.194 119.600 2.594 0.119 0.821 C2 C1 #4 C6 37 37 37 0 118.387 119.977 -1.590 0.037 0.669 C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563 C6 C1 #4 H1 37 37 5 0 120.996 120.571 0.425 0.002 0.563 C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669 C1 C2 #5 H2 37 37 5 0 119.797 120.571 -0.774 0.007 0.563 C3 C2 #5 H2 37 37 5 0 119.753 120.571 -0.818 0.008 0.563 C2 C3 #6 C4 37 37 37 0 120.656 119.977 0.679 0.007 0.669 C2 C3 #6 H3 37 37 5 0 119.580 120.571 -0.991 0.012 0.563 C4 C3 #6 H3 37 37 5 0 119.763 120.571 -0.808 0.008 0.563 C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669 C3 C4 #7 H4 37 37 5 0 119.617 120.571 -0.954 0.011 0.563 C5 C4 #7 H4 37 37 5 0 121.832 120.571 1.261 0.019 0.563 N1 C5 #8 C4 10 37 37 0 126.701 117.918 8.783 1.627 1.025 N1 C5 #8 C6 10 37 37 0 112.778 117.918 -5.140 0.615 1.025 C4 C5 #8 C6 37 37 37 0 120.521 119.977 0.544 0.004 0.669 S1 C6 #9 C1 15 37 37 0 127.688 121.037 6.651 0.698 0.755 S1 C6 #9 C5 15 37 37 0 110.877 121.037 -10.160 1.830 0.755 C1 C6 #9 C5 37 37 37 0 121.435 119.977 1.458 0.031 0.669 S1 C7 #10 O1 15 3 7 0 122.807 123.313 -0.506 0.006 1.101 S1 C7 #10 N1 15 3 10 0 109.735 112.206 -2.471 0.159 1.167 O1 C7 #10 N1 7 3 10 0 127.457 127.152 0.305 0.002 0.907 N1 C8 #11 H11 10 1 5 0 109.371 107.646 1.725 0.048 0.740 N1 C8 #11 H22 10 1 5 0 109.369 107.646 1.723 0.048 0.740 N1 C8 #11 H33 10 1 5 0 110.955 107.646 3.309 0.174 0.740 H11 C8 #11 H22 5 1 5 0 109.932 108.836 1.096 0.013 0.516 H11 C8 #11 H33 5 1 5 0 108.600 108.836 -0.236 0.001 0.516 H22 C8 #11 H33 5 1 5 0 108.599 108.836 -0.237 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 8.1726 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.505 -7.036 0.004 -0.021 0.300 C7 S1 #1 C6 3 15 37 0 91.505 -7.036 0.026 -0.139 0.300 C5 N1 #3 C7 37 10 3 0 115.105 -3.491 0.014 -0.037 0.300 C7 N1 #3 C5 3 10 37 0 115.105 -3.491 0.018 -0.049 0.300 C5 N1 #3 C8 37 10 1 0 122.701 6.369 0.014 0.067 0.300 C8 N1 #3 C5 1 10 37 0 122.701 6.369 0.006 0.027 0.300 C7 N1 #3 C8 3 10 1 0 122.194 2.594 0.018 0.041 0.340 C8 N1 #3 C7 1 10 3 0 122.194 2.594 0.006 -0.001 -0.021 C2 C1 #4 C6 37 37 37 0 118.387 -1.590 0.022 0.036 -0.411 C6 C1 #4 C2 37 37 37 0 118.387 -1.590 0.012 0.019 -0.411 C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250 H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.002 0.000 0.279 C6 C1 #4 H1 37 37 5 0 120.996 0.425 0.012 0.003 0.250 H1 C1 #4 C6 5 37 37 0 120.996 0.425 0.002 0.000 0.279 C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411 C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411 C1 C2 #5 H2 37 37 5 0 119.797 -0.774 0.022 -0.011 0.250 H2 C2 #5 C1 5 37 37 0 119.797 -0.774 0.004 -0.002 0.279 C3 C2 #5 H2 37 37 5 0 119.753 -0.818 0.029 -0.015 0.250 H2 C2 #5 C3 5 37 37 0 119.753 -0.818 0.004 -0.002 0.279 C2 C3 #6 C4 37 37 37 0 120.656 0.679 0.029 -0.020 -0.411 C4 C3 #6 C2 37 37 37 0 120.656 0.679 0.025 -0.017 -0.411 C2 C3 #6 H3 37 37 5 0 119.580 -0.991 0.029 -0.018 0.250 H3 C3 #6 C2 5 37 37 0 119.580 -0.991 0.004 -0.003 0.279 C4 C3 #6 H3 37 37 5 0 119.763 -0.808 0.025 -0.012 0.250 H3 C3 #6 C4 5 37 37 0 119.763 -0.808 0.004 -0.002 0.279 C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411 C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411 C3 C4 #7 H4 37 37 5 0 119.617 -0.954 0.025 -0.015 0.250 H4 C4 #7 C3 5 37 37 0 119.617 -0.954 0.000 0.000 0.279 C5 C4 #7 H4 37 37 5 0 121.832 1.261 0.015 0.012 0.250 H4 C4 #7 C5 5 37 37 0 121.832 1.261 0.000 0.000 0.279 N1 C5 #8 C4 10 37 37 0 126.701 8.783 0.014 0.093 0.300 C4 C5 #8 N1 37 37 10 0 126.701 8.783 0.015 0.097 0.300 N1 C5 #8 C6 10 37 37 0 112.778 -5.140 0.014 -0.054 0.300 C6 C5 #8 N1 37 37 10 0 112.778 -5.140 0.021 -0.082 0.300 C4 C5 #8 C6 37 37 37 0 120.521 0.544 0.015 -0.008 -0.411 C6 C5 #8 C4 37 37 37 0 120.521 0.544 0.021 -0.012 -0.411 S1 C6 #9 C1 15 37 37 0 127.688 6.651 0.004 0.042 0.650 C1 C6 #9 S1 37 37 15 0 127.688 6.651 0.012 0.051 0.259 S1 C6 #9 C5 15 37 37 0 110.877 -10.160 0.004 -0.064 0.650 C5 C6 #9 S1 37 37 15 0 110.877 -10.160 0.021 -0.141 0.259 C1 C6 #9 C5 37 37 37 0 121.435 1.458 0.012 -0.018 -0.411 C5 C6 #9 C1 37 37 37 0 121.435 1.458 0.021 -0.032 -0.411 S1 C7 #10 O1 15 3 7 0 122.807 -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 0 109.735 -2.471 0.026 -0.082 0.500 N1 C7 #10 S1 10 3 15 0 109.735 -2.471 0.018 -0.034 0.300 O1 C7 #10 N1 7 3 10 0 127.457 0.305 -0.001 -0.001 0.771 N1 C7 #10 O1 10 3 7 0 127.457 0.305 0.018 0.005 0.353 N1 C8 #11 H11 10 1 5 0 109.371 1.725 0.006 0.006 0.261 H11 C8 #11 N1 5 1 10 0 109.371 1.725 0.001 0.000 0.043 N1 C8 #11 H22 10 1 5 0 109.369 1.723 0.006 0.006 0.261 H22 C8 #11 N1 5 1 10 0 109.369 1.723 0.001 0.000 0.043 N1 C8 #11 H33 10 1 5 0 110.955 3.309 0.006 0.012 0.261 H33 C8 #11 N1 5 1 10 0 110.955 3.309 0.001 0.000 0.043 H11 C8 #11 H22 5 1 5 0 109.932 1.096 0.001 0.000 0.115 H22 C8 #11 H11 5 1 5 0 109.932 1.096 0.001 0.000 0.115 H11 C8 #11 H33 5 1 5 0 108.600 -0.236 0.001 0.000 0.115 H33 C8 #11 H11 5 1 5 0 108.600 -0.236 0.001 0.000 0.115 H22 C8 #11 H33 5 1 5 0 108.599 -0.237 0.001 0.000 0.115 H33 C8 #11 H22 5 1 5 0 108.599 -0.237 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 0.015 C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 0.015 C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 0.015 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 0 179.999 0.000 0.000 7.000 0.000 S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.005 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.002 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.002 0.000 0.000 6.000 0.000 S1 C7 #10 N1 #3 C8 15 3 10 1 0 179.999 0.000 0.000 6.000 0.000 O1 C7 #10 S1 #1 C6 7 3 15 37 0 -180.000 0.000 0.000 1.423 0.000 O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.999 0.000 0.000 6.000 0.000 O1 C7 #10 N1 #3 C8 7 3 10 1 0 -0.002 -0.491 -0.491 6.218 0.000 N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.997 0.000 0.000 7.000 0.000 N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 N1 C7 #10 S1 #1 C6 10 3 15 37 0 -0.001 0.000 0.000 1.423 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.998 0.000 0.000 1.300 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.998 0.000 0.000 6.000 0.000 C4 C5 #8 N1 #3 C8 37 37 10 1 0 0.001 0.000 0.000 6.000 0.000 C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.221 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.218 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.997 0.000 0.000 0.000 0.300 C5 C4 #7 C3 #6 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C6 #9 S1 #1 C7 37 37 15 3 0 -0.001 0.000 0.000 1.300 0.000 C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C6 C5 #8 N1 #3 C7 37 37 10 3 0 -0.003 0.000 0.000 6.000 0.000 C6 C5 #8 N1 #3 C8 37 37 10 1 0 -180.000 0.000 0.000 6.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.782 0.490 -2.334 1.517 -0.065 C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.778 0.490 -2.334 1.517 -0.065 C7 N1 #3 C8 #11 H33 3 10 1 5 0 0.000 -2.399 -2.334 1.517 -0.065 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 -0.004 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.9092 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.098 16.164 32.382 -16.218 -23.844 -1.418 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068 C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134 C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068 C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134 C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068 C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134 C4 #7 C1 #4 2.823 3.586 5.323 -1.737 1.950 4.193 0.068 C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061 C5 #8 C2 #5 2.777 4.205 6.131 -1.926 -1.546 4.193 0.068 C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061 C6 #9 C3 #6 2.766 4.377 6.356 -1.978 -1.347 4.193 0.068 C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067 C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067 C8 #11 S1 #1 3.993 -0.117 0.229 -0.346 -4.484 4.180 0.128 C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.398 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 0.400 -0.224 0.000 3.793 0.025 H11 #16 C5 #8 2.800 0.469 0.820 -0.351 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 0.400 -0.224 0.000 3.793 0.025 H22 #17 C5 #8 2.800 0.469 0.820 -0.351 0.000 3.793 0.025 H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027 H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044 H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036 H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H33 #18 C7 #10 2.576 0.841 1.347 -0.505 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COSSEI : DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 9909908391 MOL halgren O E = -74.7914 G = 4.19E-07 MMFF94S 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) -74.79135 Bond Stretching 0.98942 Angle Bending 14.85191 Out-of-Plane Bending 0.06044 Stretch-Bend -0.54345 Bond Torsion Rotatable Bonds -1.98448 Ring Bonds 0.00000 Total Torsion -1.98448 Nonbonded vdW Repulsion 26.11270 vdW Attraction -15.07085 Net vdW 11.04185 Electrostatic -99.20703 RMS gradient = 4.19E-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 0.033 4.519 S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.150 4.519 C1 #3 N1 #4 41 10 0 1.331 1.325 0.006 0.020 7.466 N1 #4 C2 #5 10 1 0 1.456 1.436 0.020 0.134 4.664 N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.012 6.663 C2 #5 H21 #7 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #5 C2A #9 1 1 0 1.539 1.508 0.031 0.281 4.258 C2A #9 N1A #10 1 10 0 1.456 1.436 0.020 0.134 4.664 C2A #9 H21A #11 1 5 0 1.095 1.093 0.002 0.002 4.766 C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.003 4.766 N1A #10 C1A #13 10 41 0 1.331 1.325 0.006 0.020 7.466 N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.012 6.663 C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.033 4.519 C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.150 4.519 TOTAL BOND STRAIN ENERGY = 0.9894 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 123.754 130.128 -6.374 0.848 0.912 S1 C1 #3 N1 72 41 10 0 124.499 121.240 3.259 0.236 1.039 S2 C1 #3 N1 72 41 10 0 111.738 121.240 -9.502 2.193 1.039 C1 N1 #4 C2 41 10 1 0 126.876 118.033 8.843 1.658 1.031 C1 N1 #4 H1 41 10 28 0 117.840 128.067 -10.227 1.376 0.560 C2 N1 #4 H1 1 10 28 0 115.084 120.066 -4.982 0.311 0.552 N1 C2 #5 H21 10 1 5 0 105.309 107.646 -2.337 0.090 0.740 N1 C2 #5 H22 10 1 5 0 110.152 107.646 2.506 0.100 0.740 N1 C2 #5 C2A 10 1 1 0 114.298 109.960 4.338 0.420 1.050 H21 C2 #5 H22 5 1 5 0 105.418 108.836 -3.418 0.135 0.516 H21 C2 #5 C2A 5 1 1 0 109.093 110.549 -1.456 0.030 0.636 H22 C2 #5 C2A 5 1 1 0 111.968 110.549 1.419 0.028 0.636 C2 C2A #9 N1A 1 1 10 0 114.298 109.960 4.338 0.420 1.050 C2 C2A #9 H21A 1 1 5 0 109.093 110.549 -1.456 0.030 0.636 C2 C2A #9 H22A 1 1 5 0 111.968 110.549 1.419 0.028 0.636 N1A C2A #9 H21A 10 1 5 0 105.309 107.646 -2.337 0.090 0.740 N1A C2A #9 H22A 10 1 5 0 110.152 107.646 2.506 0.100 0.740 H21A C2A #9 H22A 5 1 5 0 105.418 108.836 -3.418 0.135 0.516 C2A N1A #10 C1A 1 10 41 0 126.876 118.033 8.843 1.658 1.031 C2A N1A #10 H1A 1 10 28 0 115.084 120.066 -4.982 0.311 0.552 C1A N1A #10 H1A 41 10 28 0 117.840 128.067 -10.227 1.376 0.560 N1A C1A #13 S1A 10 41 72 0 124.499 121.240 3.259 0.236 1.039 N1A C1A #13 S2A 10 41 72 0 111.735 121.240 -9.505 2.194 1.039 S1A C1A #13 S2A 72 41 72 0 123.757 130.128 -6.371 0.848 0.912 TOTAL ANGLE STRAIN ENERGY = 14.8519 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 123.754 -6.374 0.010 -0.082 0.500 S2 C1 #3 S1 72 41 72 0 123.754 -6.374 0.022 -0.176 0.500 S1 C1 #3 N1 72 41 10 0 124.499 3.259 0.010 0.042 0.500 N1 C1 #3 S1 10 41 72 0 124.499 3.259 0.006 0.015 0.300 S2 C1 #3 N1 72 41 10 0 111.738 -9.502 0.022 -0.262 0.500 N1 C1 #3 S2 10 41 72 0 111.738 -9.502 0.006 -0.044 0.300 C1 N1 #4 C2 41 10 1 0 126.876 8.843 0.006 0.041 0.300 C2 N1 #4 C1 1 10 41 0 126.876 8.843 0.020 0.136 0.300 C1 N1 #4 H1 41 10 28 0 117.840 -10.227 0.006 -0.048 0.300 H1 N1 #4 C1 28 10 41 0 117.840 -10.227 -0.005 0.013 0.100 C2 N1 #4 H1 1 10 28 0 115.084 -4.982 0.020 -0.039 0.155 H1 N1 #4 C2 28 10 1 0 115.084 -4.982 -0.005 -0.003 -0.051 N1 C2 #5 H21 10 1 5 0 105.309 -2.337 0.020 -0.031 0.261 H21 C2 #5 N1 5 1 10 0 105.309 -2.337 0.002 -0.001 0.043 N1 C2 #5 H22 10 1 5 0 110.152 2.506 0.020 0.033 0.261 H22 C2 #5 N1 5 1 10 0 110.152 2.506 0.003 0.001 0.043 N1 C2 #5 C2A 10 1 1 0 114.298 4.338 0.020 0.075 0.338 C2A C2 #5 N1 1 1 10 0 114.298 4.338 0.031 0.064 0.187 H21 C2 #5 H22 5 1 5 0 105.418 -3.418 0.002 -0.002 0.115 H22 C2 #5 H21 5 1 5 0 105.418 -3.418 0.003 -0.003 0.115 H21 C2 #5 C2A 5 1 1 0 109.093 -1.456 0.002 -0.001 0.070 C2A C2 #5 H21 1 1 5 0 109.093 -1.456 0.031 -0.026 0.227 H22 C2 #5 C2A 5 1 1 0 111.968 1.419 0.003 0.001 0.070 C2A C2 #5 H22 1 1 5 0 111.968 1.419 0.031 0.025 0.227 C2 C2A #9 N1A 1 1 10 0 114.298 4.338 0.031 0.064 0.187 N1A C2A #9 C2 10 1 1 0 114.298 4.338 0.020 0.075 0.338 C2 C2A #9 H21A 1 1 5 0 109.093 -1.456 0.031 -0.026 0.227 H21A C2A #9 C2 5 1 1 0 109.093 -1.456 0.002 -0.001 0.070 C2 C2A #9 H22A 1 1 5 0 111.968 1.419 0.031 0.025 0.227 H22A C2A #9 C2 5 1 1 0 111.968 1.419 0.003 0.001 0.070 N1A C2A #9 H21A 10 1 5 0 105.309 -2.337 0.020 -0.031 0.261 H21A C2A #9 N1A 5 1 10 0 105.309 -2.337 0.002 -0.001 0.043 N1A C2A #9 H22A 10 1 5 0 110.152 2.506 0.020 0.033 0.261 H22A C2A #9 N1A 5 1 10 0 110.152 2.506 0.003 0.001 0.043 H21A C2A #9 H22A 5 1 5 0 105.418 -3.418 0.002 -0.002 0.115 H22A C2A #9 H21A 5 1 5 0 105.418 -3.418 0.003 -0.003 0.115 C2A N1A #10 C1A 1 10 41 0 126.876 8.843 0.020 0.136 0.300 C1A N1A #10 C2A 41 10 1 0 126.876 8.843 0.006 0.041 0.300 C2A N1A #10 H1A 1 10 28 0 115.084 -4.982 0.020 -0.039 0.155 H1A N1A #10 C2A 28 10 1 0 115.084 -4.982 -0.005 -0.003 -0.051 C1A N1A #10 H1A 41 10 28 0 117.840 -10.227 0.006 -0.048 0.300 H1A N1A #10 C1A 28 10 41 0 117.840 -10.227 -0.005 0.013 0.100 N1A C1A #13 S1A 10 41 72 0 124.499 3.259 0.006 0.015 0.300 S1A C1A #13 N1A 72 41 10 0 124.499 3.259 0.010 0.042 0.500 N1A C1A #13 S2A 10 41 72 0 111.735 -9.505 0.006 -0.044 0.300 S2A C1A #13 N1A 72 41 10 0 111.735 -9.505 0.022 -0.262 0.500 S1A C1A #13 S2A 72 41 72 0 123.757 -6.371 0.010 -0.082 0.500 S2A C1A #13 S1A 72 41 72 0 123.757 -6.371 0.022 -0.176 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5435 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #4 72 41 72 10 0.974 0.004 0.180 S1 C1 N1 S2 #2 72 41 10 72 -0.983 0.004 0.180 S2 C1 N1 S1 #1 72 41 10 72 0.872 0.003 0.180 C1 N1 C2 H1 #6 41 10 1 28 4.797 0.008 0.015 C1 N1 H1 C2 #5 41 10 28 1 -4.338 0.006 0.015 C2 N1 H1 C1 #3 1 10 28 41 4.235 0.006 0.015 C2A N1A C1A H1A #14 1 10 41 28 4.797 0.008 0.015 C2A N1A H1A C1A #13 1 10 28 41 -4.235 0.006 0.015 C1A N1A H1A C2A #9 41 10 28 1 4.338 0.006 0.015 N1A C1A S1A S2A #16 10 41 72 72 -0.984 0.004 0.180 N1A C1A S2A S1A #15 10 41 72 72 0.873 0.003 0.180 S1A C1A S2A N1A #10 72 41 72 10 -0.975 0.004 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0604 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -5.801 0.061 0.000 6.000 0.000 S1 C1 #3 N1 #4 H1 72 41 10 28 0 179.625 0.000 0.000 6.000 0.000 S2 C1 #3 N1 #4 C2 72 41 10 1 0 175.257 0.041 0.000 6.000 0.000 S2 C1 #3 N1 #4 H1 72 41 10 28 0 0.683 0.001 0.000 6.000 0.000 C1 N1 #4 C2 #5 H21 41 10 1 5 0 160.685 0.235 0.000 0.000 1.000 C1 N1 #4 C2 #5 H22 41 10 1 5 0 47.477 0.104 0.000 0.000 1.000 C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -79.600 0.241 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 62.430 0.002 0.000 0.000 0.418 N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -53.864 0.011 0.000 0.000 0.418 C2 C2A #9 N1A #10 C1A 1 1 10 41 0 79.600 0.241 0.000 0.000 1.000 C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -95.103 0.174 0.750 -0.404 0.369 H1 N1 #4 C2 #5 H21 28 10 1 5 0 -24.613 -0.867 -0.982 -0.207 0.166 H1 N1 #4 C2 #5 H22 28 10 1 5 0 -137.821 -0.088 -0.982 -0.207 0.166 H1 N1 #4 C2 #5 C2A 28 10 1 1 0 95.103 0.174 0.750 -0.404 0.369 H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.430 0.002 0.000 0.000 0.418 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 63.706 -0.906 0.284 -1.386 0.314 H22 C2 #5 C2A #9 N1A 5 1 1 10 0 53.864 0.011 0.000 0.000 0.418 H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.706 -0.906 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 5.801 0.061 0.000 6.000 0.000 C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -175.258 0.041 0.000 6.000 0.000 H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -160.685 0.235 0.000 0.000 1.000 H21A C2A #9 N1A #10 H1A 5 1 10 28 0 24.613 -0.867 -0.982 -0.207 0.166 H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -47.477 0.104 0.000 0.000 1.000 H22A C2A #9 N1A #10 H1A 5 1 10 28 0 137.821 -0.088 -0.982 -0.207 0.166 H1A N1A #10 C1A #13 S1A 28 10 41 72 0 -179.625 0.000 0.000 6.000 0.000 H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -0.684 0.001 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.9845 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -90.150 11.042 26.113 -15.071 -99.207 -1.984 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S1 #1 3.172 2.913 4.831 -1.919 -17.398 4.393 0.117 C2 #5 S2 #2 3.944 -0.024 0.448 -0.472 -14.036 4.393 0.117 H1 #6 S2 #2 2.527 0.023 0.166 -0.142 -26.816 2.924 0.028 H21 #7 S1 #1 4.179 -0.037 0.038 -0.075 0.000 4.182 0.037 H21 #7 S2 #2 4.510 -0.032 0.014 -0.046 0.000 4.182 0.037 H21 #7 C1 #3 3.294 -0.011 0.094 -0.104 0.000 3.633 0.027 H21 #7 H1 #6 2.218 0.141 0.329 -0.188 0.000 2.792 0.021 H22 #8 S1 #1 2.941 1.258 1.985 -0.727 0.000 4.182 0.037 H22 #8 S2 #2 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037 H22 #8 C1 #3 2.764 0.352 0.674 -0.322 0.000 3.633 0.027 H22 #8 H1 #6 2.899 -0.020 0.013 -0.033 0.000 2.792 0.021 C2A #9 S1 #1 3.695 0.245 0.965 -0.720 -19.958 4.393 0.117 C2A #9 S2 #2 4.709 -0.101 0.047 -0.148 -15.705 4.393 0.117 C2A #9 C1 #3 3.302 0.177 0.619 -0.442 17.746 3.961 0.068 C2A #9 H1 #6 3.061 -0.025 0.078 -0.103 8.888 3.276 0.033 N1A #10 S1 #1 4.757 -0.096 0.040 -0.136 50.050 4.379 0.118 N1A #10 N1 #4 3.814 -0.071 0.093 -0.164 60.166 3.890 0.072 N1A #10 H21 #7 2.792 0.248 0.537 -0.289 0.000 3.563 0.030 N1A #10 H22 #8 2.775 0.273 0.574 -0.301 0.000 3.563 0.030 H21A #11 S1 #1 3.123 0.617 1.112 -0.496 0.000 4.182 0.037 H21A #11 S2 #2 4.571 -0.030 0.012 -0.042 0.000 4.182 0.037 H21A #11 C1 #3 3.128 0.028 0.173 -0.146 0.000 3.633 0.027 H21A #11 N1 #4 2.792 0.248 0.537 -0.289 0.000 3.563 0.030 H21A #11 H21 #7 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H21A #11 H22 #8 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H22A #12 S1 #1 4.328 -0.036 0.024 -0.060 0.000 4.182 0.037 H22A #12 C1 #3 3.626 -0.027 0.028 -0.056 0.000 3.633 0.027 H22A #12 N1 #4 2.775 0.273 0.574 -0.301 0.000 3.563 0.030 H22A #12 H21 #7 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H22A #12 H22 #8 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 C1A #13 C2 #5 3.302 0.177 0.619 -0.442 17.746 3.961 0.068 C1A #13 H21 #7 3.128 0.028 0.173 -0.146 0.000 3.633 0.027 C1A #13 H22 #8 3.626 -0.027 0.028 -0.056 0.000 3.633 0.027 C1A #13 H21A #11 3.294 -0.011 0.094 -0.104 0.000 3.633 0.027 C1A #13 H22A #12 2.764 0.352 0.674 -0.322 0.000 3.633 0.027 H1A #14 C2 #5 3.061 -0.025 0.078 -0.103 8.888 3.276 0.033 H1A #14 H21A #11 2.218 0.141 0.329 -0.188 0.000 2.792 0.021 H1A #14 H22A #12 2.899 -0.020 0.013 -0.033 0.000 2.792 0.021 S1A #15 N1 #4 4.757 -0.096 0.040 -0.136 50.050 4.379 0.118 S1A #15 C2 #5 3.695 0.245 0.965 -0.720 -19.958 4.393 0.117 S1A #15 H21 #7 3.123 0.617 1.112 -0.496 0.000 4.182 0.037 S1A #15 H22 #8 4.328 -0.036 0.024 -0.060 0.000 4.182 0.037 S1A #15 C2A #9 3.172 2.913 4.831 -1.919 -17.398 4.393 0.117 S1A #15 H21A #11 4.179 -0.037 0.038 -0.075 0.000 4.182 0.037 S1A #15 H22A #12 2.941 1.258 1.985 -0.727 0.000 4.182 0.037 S2A #16 C2 #5 4.709 -0.101 0.047 -0.148 -15.705 4.393 0.117 S2A #16 H21 #7 4.571 -0.030 0.012 -0.042 0.000 4.182 0.037 S2A #16 C2A #9 3.944 -0.024 0.448 -0.472 -14.036 4.393 0.117 S2A #16 H21A #11 4.510 -0.032 0.014 -0.046 0.000 4.182 0.037 S2A #16 H22A #12 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037 S2A #16 H1A #14 2.527 0.023 0.166 -0.142 -26.816 2.924 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COTMON : 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 9909908391 MOL halgren O E = 23.4560 G = 8.32E-07 MMFF94S 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) 23.45601 Bond Stretching 1.88818 Angle Bending 12.84695 Out-of-Plane Bending 0.00000 Stretch-Bend 0.23129 Bond Torsion Rotatable Bonds 1.25400 Ring Bonds 0.00000 Total Torsion 1.25400 Nonbonded vdW Repulsion 44.29930 vdW Attraction -20.82592 Net vdW 23.47338 Electrostatic -16.23779 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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909 N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490 N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490 N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.236 5.829 N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.015 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 0.001 4.735 N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482 N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663 C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.343 5.573 C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.165 5.573 C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.230 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 = 1.8882 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.017 106.788 1.229 0.028 0.846 N2 N1 #1 H21 10 8 23 0 108.014 106.788 1.226 0.028 0.846 H11 N1 #1 H21 23 8 23 0 105.713 105.998 -0.285 0.001 0.595 N1 N2 #2 C3 8 10 3 0 121.744 116.075 5.669 0.790 1.168 N1 N2 #2 H2 8 10 28 0 121.561 117.160 4.401 0.289 0.703 C3 N2 #2 H2 3 10 28 0 116.695 120.277 -3.582 0.166 0.575 N2 C3 #3 N4 10 3 10 0 111.554 114.923 -3.369 0.410 1.612 N2 C3 #3 S1 10 3 16 0 117.265 123.150 -5.885 0.794 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 0 134.865 118.596 16.269 5.262 1.023 C3 N4 #4 H4 3 10 28 0 108.349 120.277 -11.928 1.943 0.575 C5 N4 #4 H4 37 10 28 0 116.786 118.227 -1.441 0.029 0.628 N4 C5 #5 C6 10 37 37 0 116.071 117.918 -1.847 0.078 1.025 N4 C5 #5 C10 10 37 37 0 125.546 117.918 7.628 1.238 1.025 C6 C5 #5 C10 37 37 37 0 118.383 119.977 -1.594 0.038 0.669 C5 C6 #6 C7 37 37 37 0 121.152 119.977 1.175 0.020 0.669 C5 C6 #6 H6 37 37 5 0 120.481 120.571 -0.090 0.000 0.563 C7 C6 #6 H6 37 37 5 0 118.366 120.571 -2.204 0.061 0.563 C6 C7 #7 C8 37 37 37 0 119.610 119.977 -0.367 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 0 120.571 120.571 0.000 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 0 119.950 118.495 1.455 0.044 0.950 C9 C8 #8 CL1 37 37 12 0 120.006 118.495 1.511 0.047 0.950 C8 C9 #9 C10 37 37 37 0 120.146 119.977 0.169 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.460 120.571 -0.111 0.000 0.563 C10 C9 #9 H9 37 37 5 0 119.395 120.571 -1.176 0.017 0.563 C5 C10 #10 C9 37 37 37 0 120.664 119.977 0.687 0.007 0.669 C5 C10 #10 H10 37 37 5 0 122.395 120.571 1.824 0.041 0.563 C9 C10 #10 H10 37 37 5 0 116.941 120.571 -3.630 0.167 0.563 TOTAL ANGLE STRAIN ENERGY = 12.8470 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 10 8 23 0 108.017 1.229 0.034 0.031 0.300 H11 N1 #1 N2 23 8 10 0 108.017 1.229 0.006 0.002 0.100 N2 N1 #1 H21 10 8 23 0 108.014 1.226 0.034 0.031 0.300 H21 N1 #1 N2 23 8 10 0 108.014 1.226 0.006 0.002 0.100 H11 N1 #1 H21 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190 H21 N1 #1 H11 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190 N1 N2 #2 C3 8 10 3 0 121.744 5.669 0.034 0.144 0.300 C3 N2 #2 N1 3 10 8 0 121.744 5.669 0.024 0.104 0.300 N1 N2 #2 H2 8 10 28 0 121.561 4.401 0.034 0.112 0.300 H2 N2 #2 N1 28 10 8 0 121.561 4.401 0.006 0.006 0.100 C3 N2 #2 H2 3 10 28 0 116.695 -3.582 0.024 -0.030 0.137 H2 N2 #2 C3 28 10 3 0 116.695 -3.582 0.006 -0.003 0.066 N2 C3 #3 N4 10 3 10 0 111.554 -3.369 0.024 -0.216 1.050 N4 C3 #3 N2 10 3 10 0 111.554 -3.369 0.006 -0.053 1.050 N2 C3 #3 S1 10 3 16 0 117.265 -5.885 0.024 -0.108 0.300 S1 C3 #3 N2 16 3 10 0 117.265 -5.885 -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 -0.013 0.500 C3 N4 #4 C5 3 10 37 0 134.865 16.269 0.006 0.073 0.300 C5 N4 #4 C3 37 10 3 0 134.865 16.269 0.010 0.124 0.300 C3 N4 #4 H4 3 10 28 0 108.349 -11.928 0.006 -0.025 0.137 H4 N4 #4 C3 28 10 3 0 108.349 -11.928 0.003 -0.006 0.066 C5 N4 #4 H4 37 10 28 0 116.786 -1.441 0.010 -0.011 0.300 H4 N4 #4 C5 28 10 37 0 116.786 -1.441 0.003 -0.001 0.100 N4 C5 #5 C6 10 37 37 0 116.071 -1.847 0.010 -0.014 0.300 C6 C5 #5 N4 37 37 10 0 116.071 -1.847 0.030 -0.042 0.300 N4 C5 #5 C10 10 37 37 0 125.546 7.628 0.010 0.058 0.300 C10 C5 #5 N4 37 37 10 0 125.546 7.628 0.021 0.119 0.300 C6 C5 #5 C10 37 37 37 0 118.383 -1.594 0.030 0.050 -0.411 C10 C5 #5 C6 37 37 37 0 118.383 -1.594 0.021 0.034 -0.411 C5 C6 #6 C7 37 37 37 0 121.152 1.175 0.030 -0.037 -0.411 C7 C6 #6 C5 37 37 37 0 121.152 1.175 0.025 -0.030 -0.411 C5 C6 #6 H6 37 37 5 0 120.481 -0.090 0.030 -0.002 0.250 H6 C6 #6 C5 5 37 37 0 120.481 -0.090 0.004 0.000 0.279 C7 C6 #6 H6 37 37 5 0 118.366 -2.204 0.025 -0.034 0.250 H6 C6 #6 C7 5 37 37 0 118.366 -2.204 0.004 -0.006 0.279 C6 C7 #7 C8 37 37 37 0 119.610 -0.367 0.025 0.009 -0.411 C8 C7 #7 C6 37 37 37 0 119.610 -0.367 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 0 120.571 0.000 0.016 0.000 0.250 H7 C7 #7 C8 5 37 37 0 120.571 0.000 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 0 119.950 1.455 0.016 0.017 0.300 CL1 C8 #8 C7 12 37 37 0 119.950 1.455 -0.002 -0.003 0.500 C9 C8 #8 CL1 37 37 12 0 120.006 1.511 0.017 0.019 0.300 CL1 C8 #8 C9 12 37 37 0 120.006 1.511 -0.002 -0.003 0.500 C8 C9 #9 C10 37 37 37 0 120.146 0.169 0.017 -0.003 -0.411 C10 C9 #9 C8 37 37 37 0 120.146 0.169 0.028 -0.005 -0.411 C8 C9 #9 H9 37 37 5 0 120.460 -0.111 0.017 -0.001 0.250 H9 C9 #9 C8 5 37 37 0 120.460 -0.111 0.003 0.000 0.279 C10 C9 #9 H9 37 37 5 0 119.395 -1.176 0.028 -0.020 0.250 H9 C9 #9 C10 5 37 37 0 119.395 -1.176 0.003 -0.002 0.279 C5 C10 #10 C9 37 37 37 0 120.664 0.687 0.021 -0.015 -0.411 C9 C10 #10 C5 37 37 37 0 120.664 0.687 0.028 -0.020 -0.411 C5 C10 #10 H10 37 37 5 0 122.395 1.824 0.021 0.024 0.250 H10 C10 #10 C5 5 37 37 0 122.395 1.824 -0.002 -0.003 0.279 C9 C10 #10 H10 37 37 5 0 116.941 -3.630 0.028 -0.063 0.250 H10 C10 #10 C9 5 37 37 0 116.941 -3.630 -0.002 0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2313 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 60.389 0.000 0.000 N2 N1 H21 H11 #13 10 8 23 23 -60.387 0.000 0.000 H11 N1 H21 N2 #2 23 8 23 10 59.189 0.000 0.000 N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 0.015 N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 0.015 C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 0.015 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 0.015 C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 0.015 C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 0.015 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 0.001 0.000 0.000 6.000 0.000 N1 N2 #2 C3 #3 S1 8 10 3 16 0 -179.998 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.998 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.001 1.254 0.000 3.706 1.254 C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.046 0.000 0.000 0.000 0.000 C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.048 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 -0.005 0.000 0.000 6.000 0.000 N4 C3 #3 N2 #2 H2 10 3 10 28 0 179.996 0.000 0.000 3.706 1.254 N4 C5 #5 C6 #6 C7 10 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 C9 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.001 0.000 0.000 6.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.004 0.000 0.000 6.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 H10 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.997 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 -179.997 0.000 0.000 7.000 0.000 C10 C5 #5 N4 #4 H4 37 37 10 28 0 179.999 0.000 0.000 6.000 0.000 C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.996 0.000 0.000 7.000 0.000 CL1 C8 #8 C7 #7 H7 12 37 37 5 0 0.008 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 -0.003 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 56.959 0.000 0.000 0.000 0.000 H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.947 0.000 0.000 0.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.002 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 = 1.2540 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.490 23.473 44.299 -20.826 -16.238 1.254 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 N1 #1 2.642 4.167 6.119 -1.952 36.888 3.962 0.072 C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069 C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068 C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069 C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068 C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067 C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068 C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068 C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068 C9 #9 C3 #3 4.583 -0.049 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 4.015 5.884 -1.869 1.973 4.193 0.068 CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136 CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136 CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136 S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.262 4.401 0.125 S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128 S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128 S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128 S1 #12 C10 #10 3.418 1.480 2.913 -1.432 5.458 4.459 0.128 H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028 H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.717 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 -4.046 3.403 0.031 H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022 H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.007 2.614 0.022 H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.729 3.563 0.030 H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025 H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H6 #17 C10 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021 H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025 H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #18 CL1 #11 2.855 0.581 1.158 -0.577 -2.276 3.713 0.053 H7 #18 H6 #17 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025 H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053 H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027 H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.169 3.563 0.030 H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025 H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038 H10 #20 H9 #19 2.425 0.088 0.248 -0.161 2.264 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COVXIU : N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 9909908391 MOL halgren O E = -134.7964 G = 9.40E-07 MMFF94S 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) -134.79631 Bond Stretching 3.11530 Angle Bending 9.06014 Out-of-Plane Bending 0.55759 Stretch-Bend -0.46641 Bond Torsion Rotatable Bonds 6.64895 Ring Bonds 0.45461 Total Torsion 7.10356 Nonbonded vdW Repulsion 67.98444 vdW Attraction -35.48408 Net vdW 32.50036 Electrostatic -186.66685 RMS gradient = 4.26E-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 0.228 5.573 C1 #1 N7 #7 37 40 0 1.383 1.398 -0.015 0.102 6.168 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.213 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 0.191 5.573 C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.007 3.281 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.212 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 1.011 1.018 -0.007 0.025 6.576 N7 #7 H72 #25 40 28 0 1.011 1.018 -0.007 0.026 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 0.004 10.748 S8 #8 N11 #11 18 43 0 1.660 1.710 -0.050 0.663 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 1.013 1.028 -0.015 0.111 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 0.088 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 0.056 4.957 C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.1153 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.936 119.977 -1.041 0.016 0.669 C2 C1 #1 N7 37 37 40 0 120.496 121.633 -1.137 0.030 1.045 C6 C1 #1 N7 37 37 40 0 120.486 121.633 -1.147 0.030 1.045 C1 C2 #2 C3 37 37 37 0 120.829 119.977 0.852 0.011 0.669 C1 C2 #2 H2 37 37 5 0 120.206 120.571 -0.365 0.002 0.563 C3 C2 #2 H2 37 37 5 0 118.965 120.571 -1.606 0.032 0.563 C2 C3 #3 C4 37 37 37 0 119.467 119.977 -0.510 0.004 0.669 C2 C3 #3 H3 37 37 5 0 119.796 120.571 -0.775 0.007 0.563 C4 C3 #3 H3 37 37 5 0 120.730 120.571 0.159 0.000 0.563 C3 C4 #4 C5 37 37 37 0 120.470 119.977 0.493 0.004 0.669 C3 C4 #4 S8 37 37 18 0 120.164 113.991 6.173 0.823 1.029 C5 C4 #4 S8 37 37 18 0 119.334 113.991 5.343 0.620 1.029 C4 C5 #5 C6 37 37 37 0 119.465 119.977 -0.512 0.004 0.669 C4 C5 #5 H5 37 37 5 0 120.678 120.571 0.107 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.857 120.571 -0.714 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.812 119.977 0.835 0.010 0.669 C1 C6 #6 H6 37 37 5 0 120.163 120.571 -0.408 0.002 0.563 C5 C6 #6 H6 37 37 5 0 119.024 120.571 -1.547 0.030 0.563 C1 N7 #7 H71 37 40 28 0 120.209 110.288 9.921 1.329 0.662 C1 N7 #7 H72 37 40 28 0 120.223 110.288 9.935 1.333 0.662 H71 N7 #7 H72 28 40 28 0 118.144 109.160 8.984 0.929 0.560 C4 S8 #8 O9 37 18 32 0 106.308 105.280 1.028 0.034 1.497 C4 S8 #8 O10 37 18 32 0 109.461 105.280 4.181 0.557 1.497 C4 S8 #8 N11 37 18 43 0 103.995 99.200 4.795 0.690 1.416 O9 S8 #8 O10 32 18 32 0 119.881 120.924 -1.043 0.038 1.569 O9 S8 #8 N11 32 18 43 0 105.800 108.548 -2.748 0.265 1.569 O10 S8 #8 N11 32 18 43 0 110.196 108.548 1.648 0.092 1.569 S8 N11 #11 C12 18 43 37 0 117.435 112.132 5.303 0.703 1.185 S8 N11 #11 H11 18 43 28 0 113.834 116.881 -3.047 0.131 0.628 C12 N11 #11 H11 37 43 28 0 113.239 113.350 -0.111 0.000 0.669 N11 C12 #12 N13 43 37 38 0 113.214 115.355 -2.141 0.119 1.165 N11 C12 #12 N17 43 37 38 0 119.138 115.355 3.783 0.356 1.165 N13 C12 #12 N17 38 37 38 0 126.570 128.938 -2.368 0.091 0.725 C12 N13 #13 C14 37 38 37 0 115.859 115.406 0.453 0.005 1.085 N13 C14 #14 C15 38 37 37 0 122.336 126.139 -3.803 0.194 0.596 N13 C14 #14 C18 38 37 1 0 117.419 118.432 -1.013 0.022 0.992 C15 C14 #14 C18 37 37 1 0 120.243 120.419 -0.176 0.001 0.803 C14 C15 #15 C16 37 37 37 0 116.679 119.977 -3.298 0.163 0.669 C14 C15 #15 H15 37 37 5 0 121.685 120.571 1.114 0.015 0.563 C16 C15 #15 H15 37 37 5 0 121.634 120.571 1.063 0.014 0.563 C15 C16 #16 N17 37 37 38 0 122.239 126.139 -3.900 0.204 0.596 C15 C16 #16 C19 37 37 1 0 120.422 120.419 0.003 0.000 0.803 N17 C16 #16 C19 38 37 1 0 117.337 118.432 -1.095 0.026 0.992 C12 N17 #17 C16 37 38 37 0 116.123 115.406 0.717 0.012 1.085 C14 C18 #18 H181 37 1 5 0 110.861 109.491 1.370 0.026 0.627 C14 C18 #18 H182 37 1 5 0 110.209 109.491 0.718 0.007 0.627 C14 C18 #18 H183 37 1 5 0 110.224 109.491 0.733 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 0 108.122 108.836 -0.714 0.006 0.516 H182 C18 #18 H183 5 1 5 0 109.210 108.836 0.374 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 0 110.875 109.491 1.384 0.026 0.627 C16 C19 #19 H193 37 1 5 0 110.226 109.491 0.735 0.007 0.627 H191 C19 #19 H192 5 1 5 0 108.145 108.836 -0.691 0.005 0.516 H191 C19 #19 H193 5 1 5 0 109.214 108.836 0.378 0.002 0.516 H192 C19 #19 H193 5 1 5 0 108.109 108.836 -0.727 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 9.0601 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.936 -1.041 0.024 0.026 -0.411 C6 C1 #1 C2 37 37 37 0 118.936 -1.041 0.024 0.026 -0.411 C2 C1 #1 N7 37 37 40 0 120.496 -1.137 0.024 -0.030 0.429 N7 C1 #1 C2 40 37 37 0 120.496 -1.137 -0.015 0.038 0.901 C6 C1 #1 N7 37 37 40 0 120.486 -1.147 0.024 -0.030 0.429 N7 C1 #1 C6 40 37 37 0 120.486 -1.147 -0.015 0.039 0.901 C1 C2 #2 C3 37 37 37 0 120.829 0.852 0.024 -0.021 -0.411 C3 C2 #2 C1 37 37 37 0 120.829 0.852 0.024 -0.021 -0.411 C1 C2 #2 H2 37 37 5 0 120.206 -0.365 0.024 -0.006 0.250 H2 C2 #2 C1 5 37 37 0 120.206 -0.365 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 118.965 -1.606 0.024 -0.024 0.250 H2 C2 #2 C3 5 37 37 0 118.965 -1.606 0.003 -0.003 0.279 C2 C3 #3 C4 37 37 37 0 119.467 -0.510 0.024 0.012 -0.411 C4 C3 #3 C2 37 37 37 0 119.467 -0.510 0.021 0.011 -0.411 C2 C3 #3 H3 37 37 5 0 119.796 -0.775 0.024 -0.011 0.250 H3 C3 #3 C2 5 37 37 0 119.796 -0.775 0.003 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 120.730 0.159 0.021 0.002 0.250 H3 C3 #3 C4 5 37 37 0 120.730 0.159 0.003 0.000 0.279 C3 C4 #4 C5 37 37 37 0 120.470 0.493 0.021 -0.011 -0.411 C5 C4 #4 C3 37 37 37 0 120.470 0.493 0.022 -0.011 -0.411 C3 C4 #4 S8 37 37 18 0 120.164 6.173 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.164 6.173 0.006 0.044 0.500 C5 C4 #4 S8 37 37 18 0 119.334 5.343 0.022 0.090 0.300 S8 C4 #4 C5 18 37 37 0 119.334 5.343 0.006 0.038 0.500 C4 C5 #5 C6 37 37 37 0 119.465 -0.512 0.022 0.012 -0.411 C6 C5 #5 C4 37 37 37 0 119.465 -0.512 0.024 0.012 -0.411 C4 C5 #5 H5 37 37 5 0 120.678 0.107 0.022 0.001 0.250 H5 C5 #5 C4 5 37 37 0 120.678 0.107 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.857 -0.714 0.024 -0.011 0.250 H5 C5 #5 C6 5 37 37 0 119.857 -0.714 0.003 -0.002 0.279 C1 C6 #6 C5 37 37 37 0 120.812 0.835 0.024 -0.021 -0.411 C5 C6 #6 C1 37 37 37 0 120.812 0.835 0.024 -0.020 -0.411 C1 C6 #6 H6 37 37 5 0 120.163 -0.408 0.024 -0.006 0.250 H6 C6 #6 C1 5 37 37 0 120.163 -0.408 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.024 -1.547 0.024 -0.023 0.250 H6 C6 #6 C5 5 37 37 0 119.024 -1.547 0.003 -0.003 0.279 C1 N7 #7 H71 37 40 28 0 120.209 9.921 -0.015 -0.158 0.423 H71 N7 #7 C1 28 40 37 0 120.209 9.921 -0.007 -0.034 0.186 C1 N7 #7 H72 37 40 28 0 120.223 9.935 -0.015 -0.158 0.423 H72 N7 #7 C1 28 40 37 0 120.223 9.935 -0.007 -0.034 0.186 H71 N7 #7 H72 28 40 28 0 118.144 8.984 -0.007 -0.015 0.094 H72 N7 #7 H71 28 40 28 0 118.144 8.984 -0.007 -0.016 0.094 C4 S8 #8 O9 37 18 32 0 106.308 1.028 0.006 0.004 0.300 O9 S8 #8 C4 32 18 37 0 106.308 1.028 0.001 0.001 0.300 C4 S8 #8 O10 37 18 32 0 109.461 4.181 0.006 0.018 0.300 O10 S8 #8 C4 32 18 37 0 109.461 4.181 -0.002 -0.007 0.300 C4 S8 #8 N11 37 18 43 0 103.995 4.795 0.006 0.020 0.300 N11 S8 #8 C4 43 18 37 0 103.995 4.795 -0.050 -0.182 0.300 O9 S8 #8 O10 32 18 32 0 119.881 -1.043 0.001 -0.001 0.404 O10 S8 #8 O9 32 18 32 0 119.881 -1.043 -0.002 0.002 0.404 O9 S8 #8 N11 32 18 43 0 105.800 -2.748 0.001 -0.002 0.384 N11 S8 #8 O9 43 18 32 0 105.800 -2.748 -0.050 0.097 0.281 O10 S8 #8 N11 32 18 43 0 110.196 1.648 -0.002 -0.003 0.384 N11 S8 #8 O10 43 18 32 0 110.196 1.648 -0.050 -0.058 0.281 S8 N11 #11 C12 18 43 37 0 117.435 5.303 -0.050 -0.335 0.500 C12 N11 #11 S8 37 43 18 0 117.435 5.303 -0.039 -0.157 0.300 S8 N11 #11 H11 18 43 28 0 113.834 -3.047 -0.050 0.135 0.350 H11 N11 #11 S8 28 43 18 0 113.834 -3.047 -0.015 0.006 0.050 C12 N11 #11 H11 37 43 28 0 113.239 -0.111 -0.039 0.003 0.300 H11 N11 #11 C12 28 43 37 0 113.239 -0.111 -0.015 0.000 0.100 N11 C12 #12 N13 43 37 38 0 113.214 -2.141 -0.039 0.063 0.300 N13 C12 #12 N11 38 37 43 0 113.214 -2.141 0.003 -0.005 0.300 N11 C12 #12 N17 43 37 38 0 119.138 3.783 -0.039 -0.112 0.300 N17 C12 #12 N11 38 37 43 0 119.138 3.783 -0.001 -0.002 0.300 N13 C12 #12 N17 38 37 38 0 126.570 -2.368 0.003 0.009 -0.516 N17 C12 #12 N13 38 37 38 0 126.570 -2.368 -0.001 -0.002 -0.516 C12 N13 #13 C14 37 38 37 0 115.859 0.453 0.003 -0.001 -0.342 C14 N13 #13 C12 37 38 37 0 115.859 0.453 0.015 -0.006 -0.342 N13 C14 #14 C15 38 37 37 0 122.336 -3.803 0.015 0.066 -0.466 C15 C14 #14 N13 37 37 38 0 122.336 -3.803 0.009 0.036 -0.424 N13 C14 #14 C18 38 37 1 0 117.419 -1.013 0.015 -0.011 0.300 C18 C14 #14 N13 1 37 38 0 117.419 -1.013 0.013 -0.010 0.300 C15 C14 #14 C18 37 37 1 0 120.243 -0.176 0.009 -0.001 0.311 C18 C14 #14 C15 1 37 37 0 120.243 -0.176 0.013 -0.003 0.485 C14 C15 #15 C16 37 37 37 0 116.679 -3.298 0.009 0.030 -0.411 C16 C15 #15 C14 37 37 37 0 116.679 -3.298 0.008 0.029 -0.411 C14 C15 #15 H15 37 37 5 0 121.685 1.114 0.009 0.006 0.250 H15 C15 #15 C14 5 37 37 0 121.685 1.114 -0.001 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 121.634 1.063 0.008 0.006 0.250 H15 C15 #15 C16 5 37 37 0 121.634 1.063 -0.001 -0.001 0.279 C15 C16 #16 N17 37 37 38 0 122.239 -3.900 0.008 0.035 -0.424 N17 C16 #16 C15 38 37 37 0 122.239 -3.900 0.013 0.061 -0.466 C15 C16 #16 C19 37 37 1 0 120.422 0.003 0.008 0.000 0.311 C19 C16 #16 C15 1 37 37 0 120.422 0.003 0.013 0.000 0.485 N17 C16 #16 C19 38 37 1 0 117.337 -1.095 0.013 -0.011 0.300 C19 C16 #16 N17 1 37 38 0 117.337 -1.095 0.013 -0.010 0.300 C12 N17 #17 C16 37 38 37 0 116.123 0.717 -0.001 0.000 -0.342 C16 N17 #17 C12 37 38 37 0 116.123 0.717 0.013 -0.008 -0.342 C14 C18 #18 H181 37 1 5 0 110.861 1.370 0.013 0.013 0.287 H181 C18 #18 C14 5 1 37 0 110.861 1.370 0.002 0.000 0.074 C14 C18 #18 H182 37 1 5 0 110.209 0.718 0.013 0.007 0.287 H182 C18 #18 C14 5 1 37 0 110.209 0.718 0.001 0.000 0.074 C14 C18 #18 H183 37 1 5 0 110.224 0.733 0.013 0.007 0.287 H183 C18 #18 C14 5 1 37 0 110.224 0.733 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 0 108.122 -0.714 0.002 0.000 0.115 H183 C18 #18 H181 5 1 5 0 108.122 -0.714 0.001 0.000 0.115 H182 C18 #18 H183 5 1 5 0 109.210 0.374 0.001 0.000 0.115 H183 C18 #18 H182 5 1 5 0 109.210 0.374 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 0 110.875 1.384 0.013 0.013 0.287 H192 C19 #19 C16 5 1 37 0 110.875 1.384 0.002 0.000 0.074 C16 C19 #19 H193 37 1 5 0 110.226 0.735 0.013 0.007 0.287 H193 C19 #19 C16 5 1 37 0 110.226 0.735 0.001 0.000 0.074 H191 C19 #19 H192 5 1 5 0 108.145 -0.691 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 108.145 -0.691 0.002 0.000 0.115 H191 C19 #19 H193 5 1 5 0 109.214 0.378 0.001 0.000 0.115 H193 C19 #19 H191 5 1 5 0 109.214 0.378 0.001 0.000 0.115 H192 C19 #19 H193 5 1 5 0 108.109 -0.727 0.002 0.000 0.115 H193 C19 #19 H192 5 1 5 0 108.109 -0.727 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4664 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.814 0.008 0.046 C2 C1 N7 C6 #6 37 37 40 37 2.858 0.008 0.046 C6 C1 N7 C2 #2 37 37 40 37 -2.858 0.008 0.046 C1 C2 C3 H2 #20 37 37 37 5 -0.148 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.147 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.145 0.000 0.015 C2 C3 C4 H3 #21 37 37 37 5 0.774 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.776 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.784 0.000 0.015 C3 C4 C5 S8 #8 37 37 37 18 -1.788 0.002 0.035 C3 C4 S8 C5 #5 37 37 18 37 1.782 0.002 0.035 C5 C4 S8 C3 #3 37 37 18 37 -1.768 0.002 0.035 C4 C5 C6 H5 #22 37 37 37 5 0.064 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 -0.065 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.064 0.000 0.015 C1 C6 C5 H6 #23 37 37 37 5 0.296 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.294 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.291 0.000 0.015 C1 N7 H71 H72 #25 37 40 28 28 -11.957 0.094 0.030 C1 N7 H72 H71 #24 37 40 28 28 11.959 0.094 0.030 H71 N7 H72 C1 #1 28 40 28 37 -11.715 0.090 0.030 S8 N11 C12 H11 #26 18 43 37 28 39.732 0.000 0.000 S8 N11 H11 C12 #12 18 43 28 37 -38.330 0.000 0.000 C12 N11 H11 S8 #8 37 43 28 18 38.126 0.000 0.000 N11 C12 N13 N17 #17 43 37 38 38 9.674 0.072 0.035 N11 C12 N17 N13 #13 43 37 38 38 -10.184 0.080 0.035 N13 C12 N17 N11 #11 38 37 38 43 11.087 0.094 0.035 N13 C14 C15 C18 #18 38 37 37 1 -0.405 0.000 0.035 N13 C14 C18 C15 #15 38 37 1 37 0.385 0.000 0.035 C15 C14 C18 N13 #13 37 37 1 38 -0.396 0.000 0.035 C14 C15 C16 H15 #27 37 37 37 5 -0.480 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 0.504 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 -0.504 0.000 0.015 C15 C16 N17 C19 #19 37 37 38 1 -0.475 0.000 0.035 C15 C16 C19 N17 #17 37 37 1 38 0.466 0.000 0.035 N17 C16 C19 C15 #15 38 37 1 37 -0.453 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5576 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -1.177 0.003 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 179.715 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 1.096 0.003 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.978 0.002 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -1.436 0.004 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 178.906 0.003 0.000 7.000 0.000 C2 C1 #1 N7 #7 H71 37 37 40 28 0 8.700 3.668 0.698 2.542 3.072 C2 C1 #1 N7 #7 H72 37 37 40 28 0 174.827 0.078 0.698 2.542 3.072 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.819 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.750 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 178.211 0.007 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.779 0.001 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.296 0.001 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 -137.208 -0.963 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -6.371 -0.778 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.366 -1.790 0.228 -1.741 -0.371 C4 C3 #3 C2 #2 H2 37 37 37 5 0 178.992 0.002 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.243 0.001 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.639 -0.777 -1.519 -0.328 1.437 C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.691 -2.231 -2.014 -1.646 -2.068 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.918 0.000 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 40.747 -0.705 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 171.584 -0.051 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 43 0 -70.678 -1.427 0.228 -1.741 -0.371 C5 C6 #6 C1 #1 N7 37 37 37 40 0 -178.170 0.007 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -178.694 0.004 0.000 7.000 0.000 C6 C1 #1 N7 #7 H71 37 37 40 28 0 -174.617 0.085 0.698 2.542 3.072 C6 C1 #1 N7 #7 H72 37 37 40 28 0 -8.490 3.672 0.698 2.542 3.072 C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.727 0.003 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 -1.960 0.008 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 2.172 0.010 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.150 0.010 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.347 0.004 0.000 7.000 0.000 S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.514 1.829 0.000 2.000 1.800 S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.579 1.268 0.000 2.000 1.800 O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.567 0.243 0.812 1.513 1.266 O9 S8 #8 N11 #11 H11 32 18 43 28 0 30.896 0.581 0.528 0.342 0.000 O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.589 1.699 0.812 1.513 1.266 O10 S8 #8 N11 #11 H11 32 18 43 28 0 -100.082 0.549 0.528 0.342 0.000 N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.168 0.099 0.000 7.000 0.000 N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.534 0.118 0.000 7.000 0.000 C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.148 0.010 0.000 7.000 0.000 C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.308 0.006 0.000 7.000 0.000 C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.148 0.010 0.000 7.000 0.000 C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.387 0.006 0.000 7.000 0.000 N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.591 1.755 0.000 2.000 1.800 N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.252 0.059 0.000 7.000 0.000 N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.396 0.000 0.000 7.000 0.000 N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.832 0.000 0.000 7.000 0.000 N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.014 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.693 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.691 0.200 0.000 0.000 0.200 C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.246 0.059 0.000 7.000 0.000 C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.402 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 C19 37 37 37 1 0 179.047 0.002 0.000 7.000 0.000 C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.432 0.000 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.861 -0.320 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.755 -0.313 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.879 -0.320 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.415 0.000 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.743 -0.313 0.000 -0.420 0.391 C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.135 0.002 0.000 7.000 0.000 N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.499 0.012 0.000 2.000 1.800 N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.838 0.000 0.000 7.000 0.000 N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.596 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.110 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.782 0.200 0.000 0.000 0.200 C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.301 0.000 0.000 7.000 0.000 C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.389 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.116 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.684 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.1036 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -147.518 32.500 67.984 -35.484 -186.667 6.649 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.801 3.878 5.705 -1.827 -0.079 4.193 0.068 C5 #5 C2 #2 2.791 4.011 5.878 -1.867 1.972 4.193 0.068 C6 #6 C3 #3 2.791 4.006 5.872 -1.866 1.972 4.193 0.068 N7 #7 C3 #3 3.695 -0.032 0.217 -0.249 8.978 4.055 0.068 N7 #7 C4 #4 4.183 -0.065 0.045 -0.111 0.635 4.055 0.068 N7 #7 C5 #5 3.695 -0.032 0.218 -0.249 8.979 4.055 0.068 S8 #8 C1 #1 4.576 -0.098 0.032 -0.130 10.387 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 4.046 -0.133 0.158 -0.291 -13.199 4.100 0.133 O9 #9 C3 #3 3.765 -0.057 0.120 -0.177 6.364 3.955 0.064 O9 #9 C5 #5 3.012 0.816 1.567 -0.751 7.930 3.955 0.064 O9 #9 C6 #6 4.358 -0.050 0.018 -0.068 7.346 3.955 0.064 O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.339 3.955 0.064 O10 #10 C3 #3 2.967 1.000 1.828 -0.828 8.049 3.955 0.064 O10 #10 C5 #5 3.910 -0.064 0.074 -0.139 6.132 3.955 0.064 N11 #11 C3 #3 3.708 -0.035 0.208 -0.243 7.525 4.055 0.068 N11 #11 C5 #5 3.311 0.277 0.783 -0.506 8.414 4.055 0.068 N11 #11 C6 #6 4.582 -0.047 0.014 -0.061 8.140 4.055 0.068 C12 #12 C3 #3 3.943 -0.055 0.147 -0.202 -10.216 4.193 0.068 C12 #12 C4 #4 3.364 0.383 0.950 -0.567 -0.538 4.193 0.068 C12 #12 C5 #5 4.146 -0.068 0.078 -0.146 -9.722 4.193 0.068 C12 #12 O9 #9 3.752 -0.056 0.125 -0.182 -34.875 3.955 0.064 C12 #12 O10 #10 2.912 1.270 2.204 -0.933 -44.765 3.955 0.064 N13 #13 S8 #8 3.716 -0.126 0.232 -0.358 -59.337 3.876 0.136 N13 #13 O10 #10 3.932 -0.064 0.031 -0.095 33.604 3.680 0.074 C14 #14 S8 #8 4.833 -0.075 0.015 -0.090 16.383 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 6.033 8.500 -2.467 -11.245 4.193 0.068 C16 #16 C3 #3 4.280 -0.066 0.052 -0.118 -1.915 4.193 0.068 C16 #16 C4 #4 4.396 -0.063 0.037 -0.100 -0.112 4.193 0.068 C16 #16 S8 #8 4.317 -0.122 0.069 -0.190 18.322 4.100 0.133 C16 #16 O10 #10 4.188 -0.058 0.031 -0.088 -8.481 3.955 0.064 C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.718 4.055 0.068 C16 #16 N13 #13 2.726 3.021 4.559 -1.538 -9.260 3.995 0.065 N17 #17 C2 #2 4.218 -0.059 0.032 -0.092 7.236 3.995 0.065 N17 #17 C3 #3 3.260 0.271 0.762 -0.490 9.332 3.995 0.065 N17 #17 C4 #4 3.134 0.536 1.168 -0.631 0.582 3.995 0.065 N17 #17 C5 #5 4.032 -0.065 0.058 -0.123 7.565 3.995 0.065 N17 #17 S8 #8 3.003 1.346 2.766 -1.420 -73.180 3.876 0.136 N17 #17 O10 #10 3.087 0.165 0.627 -0.462 42.660 3.680 0.074 N17 #17 C14 #14 2.723 3.056 4.605 -1.549 -9.271 3.995 0.065 C18 #18 C12 #12 3.645 -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 4.364 -0.058 0.027 -0.085 -1.619 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 4.224 -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 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #20 C5 #5 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H2 #20 C6 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H2 #20 N7 #7 2.659 0.494 0.889 -0.395 -12.410 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 -1.619 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 2.906 0.338 0.808 -0.470 18.285 3.643 0.054 H3 #21 O10 #10 2.566 0.434 0.836 -0.402 -12.378 3.368 0.034 H3 #21 C12 #12 3.904 -0.024 0.017 -0.041 10.318 3.793 0.025 H3 #21 C16 #16 4.016 -0.022 0.012 -0.034 2.040 3.793 0.025 H3 #21 N17 #17 3.140 -0.014 0.104 -0.118 -9.681 3.450 0.032 H3 #21 H2 #20 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H5 #22 C1 #1 3.412 -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 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #22 S8 #8 2.887 0.378 0.869 -0.491 18.407 3.643 0.054 H5 #22 O9 #9 2.736 0.155 0.421 -0.266 -11.621 3.368 0.034 H5 #22 N11 #11 3.203 -0.007 0.112 -0.119 -11.591 3.563 0.030 H6 #23 C2 #2 3.399 -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 2.658 0.495 0.891 -0.396 -12.414 3.563 0.030 H6 #23 H5 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H71 #24 C2 #2 2.627 0.328 0.663 -0.335 -5.582 3.403 0.031 H71 #24 C6 #6 3.328 -0.031 0.042 -0.072 -4.423 3.403 0.031 H71 #24 H2 #20 2.440 0.010 0.111 -0.102 8.000 2.792 0.021 H72 #25 C2 #2 3.328 -0.031 0.042 -0.072 -4.423 3.403 0.031 H72 #25 C6 #6 2.627 0.328 0.664 -0.335 -5.583 3.403 0.031 H72 #25 H6 #23 2.439 0.010 0.112 -0.102 8.004 2.792 0.021 H11 #26 C4 #4 3.551 -0.029 0.018 -0.047 -0.261 3.403 0.031 H11 #26 O9 #9 2.580 -0.018 0.012 -0.030 -25.849 2.494 0.019 H11 #26 N13 #13 2.339 -0.011 0.050 -0.061 -27.143 2.540 0.018 H11 #26 C14 #14 3.683 -0.026 0.011 -0.037 6.220 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 -0.016 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 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022 H183 #30 N13 #13 3.159 -0.017 0.096 -0.113 0.000 3.450 0.032 H183 #30 C15 #15 2.806 0.457 0.803 -0.346 0.000 3.793 0.025 H183 #30 H15 #27 2.776 -0.017 0.050 -0.067 0.000 2.970 0.022 H191 #31 C15 #15 2.815 0.439 0.777 -0.339 0.000 3.793 0.025 H191 #31 N17 #17 3.144 -0.015 0.102 -0.117 0.000 3.450 0.032 H191 #31 H15 #27 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H192 #32 C2 #2 3.800 -0.025 0.024 -0.049 0.000 3.793 0.025 H192 #32 C3 #3 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025 H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025 H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032 H193 #33 C15 #15 2.808 0.453 0.797 -0.344 0.000 3.793 0.025 H193 #33 N17 #17 3.157 -0.017 0.097 -0.114 0.000 3.450 0.032 H193 #33 H15 #27 2.779 -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: COXZEU : TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 9909908391 MOL halgren O E = -137.0151 G = 8.65E-07 MMFF94S 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) -137.01509 Bond Stretching 1.05363 Angle Bending 8.84054 Out-of-Plane Bending 0.19354 Stretch-Bend -0.47188 Bond Torsion Rotatable Bonds 8.94924 Ring Bonds 0.00000 Total Torsion 8.94924 Nonbonded vdW Repulsion 14.17177 vdW Attraction -9.09685 Net vdW 5.07492 Electrostatic -160.65508 RMS gradient = 3.24E-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 0.185 3.536 S1 #1 C3 #8 15 1 0 1.805 1.805 0.000 0.000 2.893 S2 #2 C2 #7 16 3 0 1.686 1.665 0.021 0.151 4.735 N1 #3 C1 #6 9 3 0 1.290 1.290 0.000 0.000 10.077 N1 #3 C2 #7 9 3 1 1.371 1.364 0.007 0.024 6.273 N2 #4 C1 #6 40 3 0 1.347 1.370 -0.023 0.247 6.110 N2 #4 H4 #12 40 28 0 1.012 1.018 -0.006 0.018 6.576 N2 #4 H6 #14 40 28 0 1.008 1.018 -0.010 0.050 6.576 N3 #5 C1 #6 40 3 0 1.345 1.370 -0.025 0.293 6.110 N3 #5 H5 #13 40 28 0 1.006 1.018 -0.012 0.066 6.576 N3 #5 H7 #15 40 28 0 1.012 1.018 -0.006 0.020 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 = 1.0536 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 99.618 97.326 2.292 0.150 1.325 C1 N1 #3 C2 3 9 3 1 118.258 111.488 6.770 1.153 1.204 C1 N2 #4 H4 3 40 28 0 121.461 114.808 6.653 0.648 0.700 C1 N2 #4 H6 3 40 28 0 121.843 114.808 7.035 0.722 0.700 H4 N2 #4 H6 28 40 28 0 116.686 109.160 7.526 0.659 0.560 C1 N3 #5 H5 3 40 28 0 123.314 114.808 8.506 1.044 0.700 C1 N3 #5 H7 3 40 28 0 117.634 114.808 2.826 0.120 0.700 H5 N3 #5 H7 28 40 28 0 118.119 109.160 8.959 0.924 0.560 N1 C1 #6 N2 9 3 40 0 129.237 128.078 1.159 0.025 0.844 N1 C1 #6 N3 9 3 40 0 119.174 128.078 -8.904 1.558 0.844 N2 C1 #6 N3 40 3 40 0 111.588 117.002 -5.414 0.764 1.146 S1 C2 #7 S2 15 3 16 0 118.723 124.329 -5.606 0.702 0.981 S1 C2 #7 N1 15 3 9 1 117.022 118.787 -1.765 0.072 1.042 S2 C2 #7 N1 16 3 9 1 124.246 127.665 -3.419 0.246 0.936 S1 C3 #8 H1 15 1 5 0 110.716 109.609 1.107 0.015 0.576 S1 C3 #8 H2 15 1 5 0 109.077 109.609 -0.532 0.004 0.576 S1 C3 #8 H3 15 1 5 0 110.892 109.609 1.283 0.021 0.576 H1 C3 #8 H2 5 1 5 0 108.362 108.836 -0.474 0.003 0.516 H1 C3 #8 H3 5 1 5 0 109.571 108.836 0.735 0.006 0.516 H2 C3 #8 H3 5 1 5 0 108.148 108.836 -0.688 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 8.8405 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 99.618 2.292 0.028 0.048 0.300 C3 S1 #1 C2 1 15 3 0 99.618 2.292 0.000 0.000 0.300 C1 N1 #3 C2 3 9 3 1 118.258 6.770 0.000 0.001 0.300 C2 N1 #3 C1 3 9 3 1 118.258 6.770 0.007 0.037 0.300 C1 N2 #4 H4 3 40 28 0 121.461 6.653 -0.023 -0.088 0.228 H4 N2 #4 C1 28 40 3 0 121.461 6.653 -0.006 -0.011 0.104 C1 N2 #4 H6 3 40 28 0 121.843 7.035 -0.023 -0.093 0.228 H6 N2 #4 C1 28 40 3 0 121.843 7.035 -0.010 -0.019 0.104 H4 N2 #4 H6 28 40 28 0 116.686 7.526 -0.006 -0.011 0.094 H6 N2 #4 H4 28 40 28 0 116.686 7.526 -0.010 -0.018 0.094 C1 N3 #5 H5 3 40 28 0 123.314 8.506 -0.025 -0.123 0.228 H5 N3 #5 C1 28 40 3 0 123.314 8.506 -0.012 -0.026 0.104 C1 N3 #5 H7 3 40 28 0 117.634 2.826 -0.025 -0.041 0.228 H7 N3 #5 C1 28 40 3 0 117.634 2.826 -0.006 -0.005 0.104 H5 N3 #5 H7 28 40 28 0 118.119 8.959 -0.012 -0.025 0.094 H7 N3 #5 H5 28 40 28 0 118.119 8.959 -0.006 -0.014 0.094 N1 C1 #6 N2 9 3 40 0 129.237 1.159 0.000 0.000 0.680 N2 C1 #6 N1 40 3 9 0 129.237 1.159 -0.023 -0.018 0.260 N1 C1 #6 N3 9 3 40 0 119.174 -8.904 0.000 -0.003 0.680 N3 C1 #6 N1 40 3 9 0 119.174 -8.904 -0.025 0.146 0.260 N2 C1 #6 N3 40 3 40 0 111.588 -5.414 -0.023 0.152 0.482 N3 C1 #6 N2 40 3 40 0 111.588 -5.414 -0.025 0.165 0.482 S1 C2 #7 S2 15 3 16 0 118.723 -5.606 0.028 -0.195 0.500 S2 C2 #7 S1 16 3 15 0 118.723 -5.606 0.021 -0.151 0.500 S1 C2 #7 N1 15 3 9 1 117.022 -1.765 0.028 -0.061 0.500 N1 C2 #7 S1 9 3 15 1 117.022 -1.765 0.007 -0.010 0.300 S2 C2 #7 N1 16 3 9 1 124.246 -3.419 0.021 -0.092 0.500 N1 C2 #7 S2 9 3 16 1 124.246 -3.419 0.007 -0.019 0.300 S1 C3 #8 H1 15 1 5 0 110.716 1.107 0.000 0.000 0.255 H1 C3 #8 S1 5 1 15 0 110.716 1.107 0.000 0.000 0.018 S1 C3 #8 H2 15 1 5 0 109.077 -0.532 0.000 0.000 0.255 H2 C3 #8 S1 5 1 15 0 109.077 -0.532 0.000 0.000 0.018 S1 C3 #8 H3 15 1 5 0 110.892 1.283 0.000 0.000 0.255 H3 C3 #8 S1 5 1 15 0 110.892 1.283 0.000 0.000 0.018 H1 C3 #8 H2 5 1 5 0 108.362 -0.474 0.000 0.000 0.115 H2 C3 #8 H1 5 1 5 0 108.362 -0.474 0.000 0.000 0.115 H1 C3 #8 H3 5 1 5 0 109.571 0.735 0.000 0.000 0.115 H3 C3 #8 H1 5 1 5 0 109.571 0.735 0.000 0.000 0.115 H2 C3 #8 H3 5 1 5 0 108.148 -0.688 0.000 0.000 0.115 H3 C3 #8 H2 5 1 5 0 108.148 -0.688 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4719 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -1.007 0.001 0.030 C1 N2 H6 H4 #12 3 40 28 28 1.012 0.001 0.030 H4 N2 H6 C1 #6 28 40 28 3 -0.962 0.001 0.030 C1 N3 H5 H7 #15 3 40 28 28 9.980 0.066 0.030 C1 N3 H7 H5 #13 3 40 28 28 -9.408 0.058 0.030 H5 N3 H7 C1 #6 28 40 28 3 9.451 0.059 0.030 N1 C1 N2 N3 #5 9 3 40 40 -0.451 0.000 0.057 N1 C1 N3 N2 #4 9 3 40 40 0.400 0.000 0.057 N2 C1 N3 N1 #3 40 3 40 9 -0.376 0.000 0.057 S1 C2 S2 N1 #3 15 3 16 9 0.981 0.003 0.130 S1 C2 N1 S2 #2 15 3 9 16 -0.966 0.003 0.130 S2 C2 N1 S1 #1 16 3 9 15 1.041 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1935 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -91.933 1.798 0.000 1.800 0.000 S2 C2 #7 S1 #1 C3 16 3 15 1 0 142.907 0.518 0.000 1.423 0.000 S2 C2 #7 N1 #3 C1 16 3 9 3 1 89.236 1.800 0.000 1.800 0.000 N1 C1 #6 N2 #4 H4 9 3 40 28 0 -2.249 0.760 1.045 3.785 -0.291 N1 C1 #6 N2 #4 H6 9 3 40 28 0 176.565 0.012 1.045 3.785 -0.291 N1 C1 #6 N3 #5 H5 9 3 40 28 0 170.729 0.088 1.045 3.785 -0.291 N1 C1 #6 N3 #5 H7 9 3 40 28 0 2.010 0.759 1.045 3.785 -0.291 N1 C2 #7 S1 #1 C3 9 3 15 1 2 -35.992 0.491 0.000 1.423 0.000 N2 C1 #6 N1 #3 C2 40 3 9 3 0 0.313 0.000 0.000 16.000 0.000 N2 C1 #6 N3 #5 H5 40 3 40 28 0 -9.701 1.347 0.508 2.985 0.809 N2 C1 #6 N3 #5 H7 40 3 40 28 0 -178.421 0.004 0.508 2.985 0.809 N3 C1 #6 N1 #3 C2 40 3 9 3 0 179.796 0.000 0.000 16.000 0.000 N3 C1 #6 N2 #4 H4 40 3 40 28 0 178.236 0.005 0.508 2.985 0.809 N3 C1 #6 N2 #4 H6 40 3 40 28 0 -2.950 1.320 0.508 2.985 0.809 C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.353 0.012 0.000 0.000 0.400 C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.507 0.015 0.000 0.000 0.400 C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.496 0.019 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = 8.9492 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -146.631 5.075 14.172 -9.097 -160.655 8.949 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 3.684 0.015 0.591 -0.576 28.042 4.162 0.130 N2 #4 S2 #2 3.657 0.265 1.008 -0.743 28.934 4.358 0.119 N3 #5 S1 #1 4.587 -0.101 0.037 -0.137 22.584 4.162 0.130 N3 #5 S2 #2 4.641 -0.105 0.053 -0.157 22.866 4.358 0.119 C1 #6 S1 #1 3.420 0.553 1.534 -0.981 -14.647 4.198 0.129 C1 #6 S2 #2 3.433 1.023 2.201 -1.178 -14.945 4.387 0.120 C2 #7 N2 #4 2.796 2.107 3.381 -1.274 -54.445 3.938 0.070 C2 #7 N3 #5 3.523 -0.009 0.279 -0.288 -43.376 3.938 0.070 C3 #8 S2 #2 4.230 -0.113 0.180 -0.293 -5.086 4.372 0.118 C3 #8 N1 #3 2.904 1.061 1.946 -0.885 -12.818 3.867 0.069 C3 #8 N2 #4 4.434 -0.048 0.014 -0.062 -14.479 3.914 0.070 C3 #8 N3 #5 4.498 -0.045 0.011 -0.056 -14.275 3.914 0.070 C3 #8 C1 #6 3.732 -0.056 0.144 -0.200 11.108 3.961 0.068 H1 #9 S2 #2 4.169 -0.038 0.037 -0.075 0.000 4.159 0.038 H1 #9 N1 #3 2.944 0.060 0.247 -0.188 0.000 3.489 0.031 H1 #9 C2 #7 2.858 0.216 0.477 -0.261 0.000 3.633 0.027 H2 #10 C2 #7 3.710 -0.027 0.021 -0.048 0.000 3.633 0.027 H3 #11 N1 #3 2.707 0.302 0.624 -0.323 0.000 3.489 0.031 H3 #11 N3 #5 3.771 -0.027 0.014 -0.041 0.000 3.563 0.030 H3 #11 C1 #6 3.242 -0.002 0.113 -0.115 0.000 3.633 0.027 H3 #11 C2 #7 3.001 0.089 0.279 -0.190 0.000 3.633 0.027 H4 #12 C2 #7 2.581 0.279 0.601 -0.321 36.951 3.299 0.033 H5 #13 N2 #4 2.434 -0.013 0.040 -0.053 -34.085 2.602 0.017 H6 #14 N3 #5 2.406 -0.011 0.046 -0.058 -34.471 2.602 0.017 H6 #14 H5 #13 2.184 0.053 0.192 -0.139 23.781 2.614 0.022 H7 #15 N1 #3 2.454 -0.016 0.030 -0.047 -26.298 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COYMOS : 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 9909908391 MOL halgren O E = 9.7134 G = 7.35E-07 MMFF94S 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) 9.71340 Bond Stretching 2.78651 Angle Bending 8.24958 Out-of-Plane Bending 5.61677 Stretch-Bend 0.25647 Bond Torsion Rotatable Bonds 10.65422 Ring Bonds 4.24038 Total Torsion 14.89460 Nonbonded vdW Repulsion 48.71477 vdW Attraction -27.01225 Net vdW 21.70252 Electrostatic -43.79304 RMS gradient = 2.93E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.014 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 1.368 1.369 -0.001 0.001 5.829 N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.009 6.663 N1 #3 H21 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663 N2 #4 C2 #7 10 3 0 1.368 1.369 -0.001 0.000 5.829 N2 #4 H12 #18 10 28 0 1.012 1.015 -0.003 0.003 6.663 N2 #4 H22 #19 10 28 0 1.010 1.015 -0.005 0.012 6.663 N3 #5 C3 #8 40 22 0 1.458 1.459 -0.001 0.000 4.188 N3 #5 C4 #9 40 22 0 1.508 1.459 0.049 0.645 4.188 N3 #5 C5 #10 40 37 0 1.414 1.398 0.016 0.105 6.168 C1 #6 C4 #9 3 22 0 1.494 1.465 0.029 0.262 4.593 C2 #7 C4 #9 3 22 0 1.499 1.465 0.034 0.354 4.593 C3 #8 C4 #9 22 22 0 1.507 1.499 0.008 0.020 3.969 C3 #8 H13 #20 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.001 5.191 C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.358 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.279 5.573 C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.210 5.573 C6 #11 H6 #22 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.110 5.573 C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.123 5.573 C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.248 5.573 C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 2.7865 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H11 3 10 28 0 118.042 120.277 -2.235 0.064 0.575 C1 N1 #3 H21 3 10 28 0 122.615 120.277 2.338 0.068 0.575 H11 N1 #3 H21 28 10 28 0 119.220 115.630 3.590 0.120 0.435 C2 N2 #4 H12 3 10 28 0 120.362 120.277 0.085 0.000 0.575 C2 N2 #4 H22 3 10 28 0 118.999 120.277 -1.278 0.021 0.575 H12 N2 #4 H22 28 10 28 0 120.397 115.630 4.767 0.210 0.435 C3 N3 #5 C4 22 40 22 3 61.066 57.777 3.289 0.047 0.204 C3 N3 #5 C5 22 40 37 0 122.257 114.220 8.037 1.425 1.066 C4 N3 #5 C5 22 40 37 0 123.260 114.220 9.040 1.789 1.066 O1 C1 #6 N1 7 3 10 0 121.632 127.152 -5.520 0.629 0.907 O1 C1 #6 C4 7 3 22 0 121.966 121.851 0.115 0.000 1.093 N1 C1 #6 C4 10 3 22 0 116.380 113.651 2.729 0.172 1.076 O2 C2 #7 N2 7 3 10 0 121.643 127.152 -5.509 0.627 0.907 O2 C2 #7 C4 7 3 22 0 122.261 121.851 0.410 0.004 1.093 N2 C2 #7 C4 10 3 22 0 116.094 113.651 2.443 0.138 1.076 N3 C3 #8 C4 40 22 22 3 61.080 61.163 -0.083 0.000 0.178 N3 C3 #8 H13 40 22 5 0 113.275 112.855 0.420 0.003 0.653 N3 C3 #8 H23 40 22 5 0 117.839 112.855 4.984 0.343 0.653 C4 C3 #8 H13 22 22 5 0 118.746 117.875 0.871 0.010 0.583 C4 C3 #8 H23 22 22 5 0 119.472 117.875 1.597 0.032 0.583 H13 C3 #8 H23 5 22 5 0 115.230 114.938 0.292 0.000 0.242 N3 C4 #9 C1 40 22 3 0 118.924 114.288 4.636 0.471 1.033 N3 C4 #9 C2 40 22 3 0 114.610 114.288 0.322 0.002 1.033 N3 C4 #9 C3 40 22 22 3 57.854 61.163 -3.309 0.044 0.178 C1 C4 #9 C2 3 22 3 0 117.469 122.977 -5.508 0.566 0.819 C1 C4 #9 C3 3 22 22 0 118.123 119.252 -1.129 0.024 0.861 C2 C4 #9 C3 3 22 22 0 116.389 119.252 -2.863 0.158 0.861 N3 C5 #10 C6 40 37 37 0 116.605 121.633 -5.028 0.599 1.045 N3 C5 #10 C10 40 37 37 0 125.662 121.633 4.029 0.361 1.045 C6 C5 #10 C10 37 37 37 0 117.727 119.977 -2.250 0.075 0.669 C5 C6 #11 C7 37 37 37 0 121.440 119.977 1.463 0.031 0.669 C5 C6 #11 H6 37 37 5 0 119.651 120.571 -0.920 0.011 0.563 C7 C6 #11 H6 37 37 5 0 118.907 120.571 -1.664 0.035 0.563 C6 C7 #12 C8 37 37 37 0 119.873 119.977 -0.104 0.000 0.669 C6 C7 #12 H7 37 37 5 0 120.021 120.571 -0.550 0.004 0.563 C8 C7 #12 H7 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C7 C8 #13 C9 37 37 37 0 119.674 119.977 -0.303 0.001 0.669 C7 C8 #13 H8 37 37 5 0 120.212 120.571 -0.359 0.002 0.563 C9 C8 #13 H8 37 37 5 0 120.113 120.571 -0.458 0.003 0.563 C8 C9 #14 C10 37 37 37 0 120.279 119.977 0.302 0.001 0.669 C8 C9 #14 H9 37 37 5 0 120.018 120.571 -0.553 0.004 0.563 C10 C9 #14 H9 37 37 5 0 119.704 120.571 -0.867 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 0 121.489 120.571 0.918 0.010 0.563 C9 C10 #15 H10 37 37 5 0 117.509 120.571 -3.062 0.118 0.563 TOTAL ANGLE STRAIN ENERGY = 8.2496 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.042 -2.235 -0.001 0.001 0.137 H11 N1 #3 C1 28 10 3 0 118.042 -2.235 -0.004 0.002 0.066 C1 N1 #3 H21 3 10 28 0 122.615 2.338 -0.001 -0.001 0.137 H21 N1 #3 C1 28 10 3 0 122.615 2.338 -0.005 -0.002 0.066 H11 N1 #3 H21 28 10 28 0 119.220 3.590 -0.004 -0.003 0.081 H21 N1 #3 H11 28 10 28 0 119.220 3.590 -0.005 -0.004 0.081 C2 N2 #4 H12 3 10 28 0 120.362 0.085 -0.001 0.000 0.137 H12 N2 #4 C2 28 10 3 0 120.362 0.085 -0.003 0.000 0.066 C2 N2 #4 H22 3 10 28 0 118.999 -1.278 -0.001 0.000 0.137 H22 N2 #4 C2 28 10 3 0 118.999 -1.278 -0.005 0.001 0.066 H12 N2 #4 H22 28 10 28 0 120.397 4.767 -0.003 -0.003 0.081 H22 N2 #4 H12 28 10 28 0 120.397 4.767 -0.005 -0.005 0.081 C3 N3 #5 C4 22 40 22 5 61.066 3.289 -0.001 -0.002 0.300 C4 N3 #5 C3 22 40 22 5 61.066 3.289 0.049 0.120 0.300 C3 N3 #5 C5 22 40 37 0 122.257 8.037 -0.001 -0.004 0.300 C5 N3 #5 C3 37 40 22 0 122.257 8.037 0.016 0.095 0.300 C4 N3 #5 C5 22 40 37 0 123.260 9.040 0.049 0.331 0.300 C5 N3 #5 C4 37 40 22 0 123.260 9.040 0.016 0.106 0.300 O1 C1 #6 N1 7 3 10 0 121.632 -5.520 0.004 -0.041 0.771 N1 C1 #6 O1 10 3 7 0 121.632 -5.520 -0.001 0.007 0.353 O1 C1 #6 C4 7 3 22 0 121.966 0.115 0.004 0.000 0.300 C4 C1 #6 O1 22 3 7 0 121.966 0.115 0.029 0.003 0.300 N1 C1 #6 C4 10 3 22 0 116.380 2.729 -0.001 -0.003 0.300 C4 C1 #6 N1 22 3 10 0 116.380 2.729 0.029 0.060 0.300 O2 C2 #7 N2 7 3 10 0 121.643 -5.509 0.002 -0.021 0.771 N2 C2 #7 O2 10 3 7 0 121.643 -5.509 -0.001 0.004 0.353 O2 C2 #7 C4 7 3 22 0 122.261 0.410 0.002 0.001 0.300 C4 C2 #7 O2 22 3 7 0 122.261 0.410 0.034 0.010 0.300 N2 C2 #7 C4 10 3 22 0 116.094 2.443 -0.001 -0.001 0.300 C4 C2 #7 N2 22 3 10 0 116.094 2.443 0.034 0.062 0.300 N3 C3 #8 C4 40 22 22 5 61.080 -0.083 -0.001 0.000 0.300 C4 C3 #8 N3 22 22 40 5 61.080 -0.083 0.008 -0.001 0.300 N3 C3 #8 H13 40 22 5 0 113.275 0.420 -0.001 0.000 0.300 H13 C3 #8 N3 5 22 40 0 113.275 0.420 0.000 0.000 0.100 N3 C3 #8 H23 40 22 5 0 117.839 4.984 -0.001 -0.003 0.300 H23 C3 #8 N3 5 22 40 0 117.839 4.984 -0.002 -0.002 0.100 C4 C3 #8 H13 22 22 5 0 118.746 0.871 0.008 0.002 0.108 H13 C3 #8 C4 5 22 22 0 118.746 0.871 0.000 0.000 0.181 C4 C3 #8 H23 22 22 5 0 119.472 1.597 0.008 0.004 0.108 H23 C3 #8 C4 5 22 22 0 119.472 1.597 -0.002 -0.001 0.181 H13 C3 #8 H23 5 22 5 0 115.230 0.292 0.000 0.000 0.254 H23 C3 #8 H13 5 22 5 0 115.230 0.292 -0.002 0.000 0.254 N3 C4 #9 C1 40 22 3 0 118.924 4.636 0.049 0.170 0.300 C1 C4 #9 N3 3 22 40 0 118.924 4.636 0.029 0.101 0.300 N3 C4 #9 C2 40 22 3 0 114.610 0.322 0.049 0.012 0.300 C2 C4 #9 N3 3 22 40 0 114.610 0.322 0.034 0.008 0.300 N3 C4 #9 C3 40 22 22 5 57.854 -3.309 0.049 -0.121 0.300 C3 C4 #9 N3 22 22 40 5 57.854 -3.309 0.008 -0.021 0.300 C1 C4 #9 C2 3 22 3 0 117.469 -5.508 0.029 -0.120 0.300 C2 C4 #9 C1 3 22 3 0 117.469 -5.508 0.034 -0.140 0.300 C1 C4 #9 C3 3 22 22 0 118.123 -1.129 0.029 -0.025 0.300 C3 C4 #9 C1 22 22 3 0 118.123 -1.129 0.008 -0.007 0.300 C2 C4 #9 C3 3 22 22 0 116.389 -2.863 0.034 -0.073 0.300 C3 C4 #9 C2 22 22 3 0 116.389 -2.863 0.008 -0.018 0.300 N3 C5 #10 C6 40 37 37 0 116.605 -5.028 0.016 -0.178 0.901 C6 C5 #10 N3 37 37 40 0 116.605 -5.028 0.031 -0.167 0.429 N3 C5 #10 C10 40 37 37 0 125.662 4.029 0.016 0.142 0.901 C10 C5 #10 N3 37 37 40 0 125.662 4.029 0.027 0.118 0.429 C6 C5 #10 C10 37 37 37 0 117.727 -2.250 0.031 0.072 -0.411 C10 C5 #10 C6 37 37 37 0 117.727 -2.250 0.027 0.063 -0.411 C5 C6 #11 C7 37 37 37 0 121.440 1.463 0.031 -0.047 -0.411 C7 C6 #11 C5 37 37 37 0 121.440 1.463 0.023 -0.035 -0.411 C5 C6 #11 H6 37 37 5 0 119.651 -0.920 0.031 -0.018 0.250 H6 C6 #11 C5 5 37 37 0 119.651 -0.920 0.003 -0.002 0.279 C7 C6 #11 H6 37 37 5 0 118.907 -1.664 0.023 -0.024 0.250 H6 C6 #11 C7 5 37 37 0 118.907 -1.664 0.003 -0.004 0.279 C6 C7 #12 C8 37 37 37 0 119.873 -0.104 0.023 0.003 -0.411 C8 C7 #12 C6 37 37 37 0 119.873 -0.104 0.017 0.002 -0.411 C6 C7 #12 H7 37 37 5 0 120.021 -0.550 0.023 -0.008 0.250 H7 C7 #12 C6 5 37 37 0 120.021 -0.550 0.003 -0.001 0.279 C8 C7 #12 H7 37 37 5 0 120.105 -0.466 0.017 -0.005 0.250 H7 C7 #12 C8 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 119.674 -0.303 0.017 0.005 -0.411 C9 C8 #13 C7 37 37 37 0 119.674 -0.303 0.018 0.006 -0.411 C7 C8 #13 H8 37 37 5 0 120.212 -0.359 0.017 -0.004 0.250 H8 C8 #13 C7 5 37 37 0 120.212 -0.359 0.003 -0.001 0.279 C9 C8 #13 H8 37 37 5 0 120.113 -0.458 0.018 -0.005 0.250 H8 C8 #13 C9 5 37 37 0 120.113 -0.458 0.003 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.279 0.302 0.018 -0.006 -0.411 C10 C9 #14 C8 37 37 37 0 120.279 0.302 0.025 -0.008 -0.411 C8 C9 #14 H9 37 37 5 0 120.018 -0.553 0.018 -0.006 0.250 H9 C9 #14 C8 5 37 37 0 120.018 -0.553 0.003 -0.001 0.279 C10 C9 #14 H9 37 37 5 0 119.704 -0.867 0.025 -0.014 0.250 H9 C9 #14 C10 5 37 37 0 119.704 -0.867 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 0.025 -0.027 -0.411 C5 C10 #15 H10 37 37 5 0 121.489 0.918 0.027 0.016 0.250 H10 C10 #15 C5 5 37 37 0 121.489 0.918 0.003 0.002 0.279 C9 C10 #15 H10 37 37 5 0 117.509 -3.062 0.025 -0.049 0.250 H10 C10 #15 C9 5 37 37 0 117.509 -3.062 0.003 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2565 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 3.422 0.004 0.015 C1 N1 H21 H11 #16 3 10 28 28 -3.585 0.004 0.015 H11 N1 H21 C1 #6 28 10 28 3 3.460 0.004 0.015 C2 N2 H12 H22 #19 3 10 28 28 4.911 0.008 0.015 C2 N2 H22 H12 #18 3 10 28 28 -4.845 0.008 0.015 H12 N2 H22 C2 #7 28 10 28 3 4.913 0.008 0.015 C3 N3 C4 C5 #10 22 40 22 37 51.072 1.715 0.030 C3 N3 C5 C4 #9 22 40 37 22 -53.618 1.891 0.030 C4 N3 C5 C3 #8 22 40 37 22 54.509 1.954 0.030 O1 C1 N1 C4 #9 7 3 10 22 1.465 0.006 0.130 O1 C1 C4 N1 #3 7 3 22 10 -1.470 0.006 0.130 N1 C1 C4 O1 #1 10 3 22 7 1.392 0.006 0.130 O2 C2 N2 C4 #9 7 3 10 22 -0.346 0.000 0.130 O2 C2 C4 N2 #4 7 3 22 10 0.348 0.000 0.130 N2 C2 C4 O2 #2 10 3 22 7 -0.328 0.000 0.130 N3 C5 C6 C10 #15 40 37 37 37 -0.760 0.001 0.046 N3 C5 C10 C6 #11 40 37 37 37 0.837 0.001 0.046 C6 C5 C10 N3 #5 37 37 37 40 -0.768 0.001 0.046 C5 C6 C7 H6 #22 37 37 37 5 0.318 0.000 0.015 C5 C6 H6 C7 #12 37 37 5 37 -0.312 0.000 0.015 C7 C6 H6 C5 #10 37 37 5 37 0.310 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.296 0.000 0.015 C6 C7 H7 C8 #13 37 37 5 37 -0.297 0.000 0.015 C8 C7 H7 C6 #11 37 37 5 37 0.297 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 0.319 0.000 0.015 C7 C8 H8 C9 #14 37 37 5 37 -0.320 0.000 0.015 C9 C8 H8 C7 #12 37 37 5 37 0.320 0.000 0.015 C8 C9 C10 H9 #25 37 37 37 5 0.128 0.000 0.015 C8 C9 H9 C10 #15 37 37 5 37 -0.128 0.000 0.015 C10 C9 H9 C8 #13 37 37 5 37 0.128 0.000 0.015 C5 C10 C9 H10 #26 37 37 37 5 0.287 0.000 0.015 C5 C10 H10 C9 #14 37 37 5 37 -0.288 0.000 0.015 C9 C10 H10 C5 #10 37 37 5 37 0.277 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 5.6168 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.649 0.828 1.168 4.857 -0.341 O1 C1 #6 N1 #3 H21 7 3 10 28 0 -175.288 0.030 1.168 4.857 -0.341 O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.795 0.714 0.000 0.400 0.400 O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.767 0.726 0.000 0.400 0.400 O1 C1 #6 C4 #9 C3 7 3 22 22 0 37.995 0.270 0.000 0.400 0.400 O2 C2 #7 N2 #4 H12 7 3 10 28 0 175.267 0.030 1.168 4.857 -0.341 O2 C2 #7 N2 #4 H22 7 3 10 28 0 0.884 0.828 1.168 4.857 -0.341 O2 C2 #7 C4 #9 N3 7 3 22 40 0 -160.502 0.140 0.000 0.400 0.400 O2 C2 #7 C4 #9 C1 7 3 22 3 0 52.601 0.267 0.000 0.400 0.400 O2 C2 #7 C4 #9 C3 7 3 22 22 0 -95.719 0.655 0.000 0.400 0.400 N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.564 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C2 10 3 22 3 0 71.874 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C3 10 3 22 22 0 -140.363 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 N3 10 3 22 40 0 19.110 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C1 10 3 22 3 0 -127.787 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C3 10 3 22 22 0 83.893 0.000 0.000 0.000 0.000 N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.169 0.214 0.000 0.000 0.236 N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.724 0.196 0.000 0.000 0.236 N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.230 0.189 0.000 0.000 0.236 N3 C4 #9 C3 #8 H23 40 22 22 5 0 -107.493 0.212 0.000 0.000 0.236 N3 C5 #10 C6 #11 C7 40 37 37 37 0 179.944 0.000 0.000 7.000 0.000 N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.309 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 C9 40 37 37 37 0 -179.938 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.399 0.000 0.000 7.000 0.000 C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.786 0.263 0.000 0.000 0.297 C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.728 0.292 0.000 0.000 0.297 C1 C4 #9 C3 #8 H13 3 22 22 5 0 -149.601 0.120 0.000 0.000 0.236 C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.676 0.236 0.000 0.000 0.236 C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.831 0.263 0.000 0.000 0.297 C2 C4 #9 N3 #5 C5 3 22 40 37 0 -141.656 0.211 0.000 0.000 0.297 C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.494 0.236 0.000 0.000 0.236 C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.782 0.126 0.000 0.000 0.236 C3 N3 #5 C5 #10 C6 22 40 37 37 0 -156.879 0.617 0.000 4.000 0.000 C3 N3 #5 C5 #10 C10 22 40 37 37 0 22.185 0.570 0.000 4.000 0.000 C3 C4 #9 N3 #5 C5 22 22 40 37 0 111.514 0.283 0.000 0.000 0.297 C4 N3 #5 C3 #8 H13 22 40 22 5 0 -111.129 0.281 0.000 0.000 0.297 C4 N3 #5 C3 #8 H23 22 40 22 5 0 110.115 0.278 0.000 0.000 0.297 C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.800 2.429 0.000 4.000 0.000 C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.136 2.493 0.000 4.000 0.000 C4 C1 #6 N1 #3 H11 22 3 10 28 0 179.014 0.002 0.000 6.000 0.000 C4 C1 #6 N1 #3 H21 22 3 10 28 0 3.077 0.017 0.000 6.000 0.000 C4 C2 #7 N2 #4 H12 22 3 10 28 0 -4.348 0.034 0.000 6.000 0.000 C4 C2 #7 N2 #4 H22 22 3 10 28 0 -178.731 0.003 0.000 6.000 0.000 C4 C3 #8 N3 #5 C5 22 22 40 37 0 -113.088 0.287 0.000 0.000 0.297 C5 N3 #5 C3 #8 H13 37 40 22 5 0 135.783 0.249 0.000 0.000 0.297 C5 N3 #5 C3 #8 H23 37 40 22 5 0 -2.974 0.295 0.000 0.000 0.297 C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.255 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.913 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.423 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.725 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.883 0.002 0.000 7.000 0.000 C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.453 0.001 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.233 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.864 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.803 0.001 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.151 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.701 0.000 0.000 7.000 0.000 C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.381 0.001 0.000 7.000 0.000 C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.900 0.000 0.000 7.000 0.000 C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.424 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.782 0.000 0.000 7.000 0.000 H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.276 0.000 0.000 7.000 0.000 H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.207 0.000 0.000 7.000 0.000 H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.070 0.000 0.000 7.000 0.000 H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.048 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.8946 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -11.436 21.703 48.715 -27.012 -43.793 10.654 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.630 -0.072 0.046 -0.118 29.316 3.493 0.076 N1 #3 O2 #2 3.700 -0.070 0.074 -0.144 40.384 3.717 0.070 N2 #4 N1 #3 3.912 -0.072 0.067 -0.139 53.641 3.890 0.072 N3 #5 O1 #1 3.431 -0.045 0.191 -0.236 17.862 3.717 0.070 N3 #5 O2 #2 3.654 -0.069 0.087 -0.156 16.787 3.717 0.070 N3 #5 N1 #3 3.216 0.228 0.726 -0.497 26.723 3.890 0.072 N3 #5 N2 #4 2.766 2.148 3.455 -1.307 30.992 3.890 0.072 C1 #6 O2 #2 3.039 0.352 0.889 -0.538 -28.954 3.776 0.066 C1 #6 N2 #4 3.612 -0.039 0.206 -0.245 -34.278 3.938 0.070 C2 #7 O1 #1 3.438 -0.030 0.212 -0.242 -25.642 3.776 0.066 C2 #7 N1 #3 3.171 0.369 0.938 -0.569 -38.968 3.938 0.070 C3 #8 O1 #1 2.969 0.520 1.146 -0.625 1.458 3.776 0.066 C3 #8 O2 #2 3.337 0.010 0.304 -0.294 1.299 3.776 0.066 C3 #8 N1 #3 3.699 -0.056 0.153 -0.210 1.647 3.938 0.070 C3 #8 N2 #4 3.264 0.208 0.679 -0.472 1.864 3.938 0.070 C5 #10 O1 #1 3.762 -0.057 0.101 -0.158 -4.965 3.916 0.061 C5 #10 N1 #3 3.290 0.313 0.841 -0.528 -7.954 4.055 0.068 C5 #10 N2 #4 3.944 -0.066 0.097 -0.163 -6.652 4.055 0.068 C5 #10 C1 #6 3.010 1.348 2.329 -0.981 5.128 4.095 0.067 C5 #10 C2 #7 3.772 -0.041 0.187 -0.229 4.105 4.095 0.067 C6 #11 N1 #3 4.082 -0.068 0.062 -0.130 9.643 4.055 0.068 C6 #11 N2 #4 4.330 -0.059 0.029 -0.088 9.098 4.055 0.068 C6 #11 C1 #6 4.153 -0.066 0.056 -0.122 -7.466 4.095 0.067 C6 #11 C2 #7 4.561 -0.050 0.016 -0.066 -6.805 4.095 0.067 C6 #11 C3 #8 3.729 -0.031 0.216 -0.246 0.306 4.095 0.067 C6 #11 C4 #9 3.659 -0.007 0.272 -0.279 -1.702 4.095 0.067 C7 #12 N3 #5 3.700 -0.033 0.214 -0.247 4.364 4.055 0.068 C8 #13 N3 #5 4.233 -0.063 0.039 -0.102 5.093 4.055 0.068 C8 #13 C5 #10 2.823 3.590 5.328 -1.738 -1.300 4.193 0.068 C9 #14 N1 #3 4.301 -0.061 0.032 -0.092 9.158 4.055 0.068 C9 #14 N3 #5 3.767 -0.048 0.171 -0.219 4.286 4.055 0.068 C9 #14 C1 #6 4.293 -0.062 0.036 -0.098 -7.226 4.095 0.067 C9 #14 C3 #8 4.430 -0.056 0.024 -0.080 0.345 4.095 0.067 C9 #14 C4 #9 4.569 -0.049 0.016 -0.065 -1.822 4.095 0.067 C9 #14 C6 #11 2.776 4.227 6.160 -1.933 1.983 4.193 0.068 C10 #15 O1 #1 3.475 0.003 0.268 -0.265 8.055 3.916 0.061 C10 #15 N1 #3 3.439 0.113 0.510 -0.397 11.421 4.055 0.068 C10 #15 C1 #6 3.123 0.833 1.608 -0.775 -9.891 4.095 0.067 C10 #15 C2 #7 4.661 -0.045 0.012 -0.057 -6.662 4.095 0.067 C10 #15 C3 #8 3.045 1.167 2.079 -0.912 0.374 4.095 0.067 C10 #15 C4 #9 3.236 0.489 1.106 -0.617 -1.921 4.095 0.067 C10 #15 C7 #12 2.786 4.082 5.971 -1.889 1.976 4.193 0.068 H11 #16 O1 #1 2.490 -0.019 0.015 -0.034 -20.677 2.443 0.019 H11 #16 C4 #9 3.355 -0.032 0.026 -0.059 4.573 3.299 0.033 H21 #17 C2 #7 3.114 -0.028 0.068 -0.095 24.466 3.299 0.033 H21 #17 C4 #9 2.622 0.217 0.508 -0.291 5.828 3.299 0.033 H21 #17 C5 #10 3.173 -0.023 0.076 -0.099 3.813 3.403 0.031 H21 #17 C6 #11 3.647 -0.027 0.013 -0.040 -4.985 3.403 0.031 H21 #17 C10 #15 3.639 -0.027 0.013 -0.040 -4.996 3.403 0.031 H12 #18 N3 #5 2.337 -0.004 0.066 -0.070 -22.541 2.602 0.017 H12 #18 C3 #8 3.201 -0.032 0.048 -0.080 -1.172 3.299 0.033 H12 #18 C4 #9 2.584 0.275 0.594 -0.319 5.912 3.299 0.033 H12 #18 C5 #10 3.352 -0.031 0.038 -0.069 3.612 3.403 0.031 H12 #18 C6 #11 3.507 -0.030 0.021 -0.051 -5.182 3.403 0.031 H22 #19 O2 #2 2.505 -0.019 0.014 -0.032 -20.557 2.443 0.019 H22 #19 C4 #9 3.362 -0.032 0.026 -0.058 4.564 3.299 0.033 H13 #20 O2 #2 3.384 -0.035 0.024 -0.059 -5.512 3.280 0.036 H13 #20 N2 #4 3.241 -0.013 0.097 -0.110 -8.071 3.563 0.030 H13 #20 C1 #6 3.501 -0.026 0.044 -0.070 4.419 3.633 0.027 H13 #20 C2 #7 2.723 0.432 0.787 -0.355 5.659 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 4.004 -0.022 0.012 -0.034 -1.229 3.793 0.025 H23 #21 O1 #1 2.760 0.075 0.297 -0.222 -6.735 3.280 0.036 H23 #21 C1 #6 2.769 0.345 0.664 -0.319 5.566 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 2.728 0.641 1.054 -0.413 0.896 3.793 0.025 H23 #21 C10 #15 2.738 0.616 1.020 -0.404 -1.787 3.793 0.025 H6 #22 N2 #4 3.865 -0.025 0.010 -0.035 -10.180 3.563 0.030 H6 #22 N3 #5 2.596 0.668 1.129 -0.461 -6.185 3.563 0.030 H6 #22 C4 #9 3.849 -0.025 0.013 -0.038 2.159 3.633 0.027 H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.628 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 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.202 2.792 0.021 H7 #23 C5 #10 3.425 -0.008 0.088 -0.096 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 -1.905 3.793 0.025 H7 #23 H6 #22 2.467 0.061 0.206 -0.144 2.226 2.970 0.022 H8 #24 C5 #10 3.910 -0.024 0.017 -0.040 1.258 3.793 0.025 H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #24 C10 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H9 #25 C5 #10 3.417 -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 3.393 -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 2.780 0.061 0.273 -0.212 -10.031 3.280 0.036 H10 #26 N1 #3 3.422 -0.028 0.050 -0.077 -11.476 3.563 0.030 H10 #26 N3 #5 2.802 0.235 0.518 -0.283 -5.738 3.563 0.030 H10 #26 C1 #6 2.802 0.291 0.587 -0.296 11.004 3.633 0.027 H10 #26 C3 #8 2.812 0.275 0.564 -0.289 -0.539 3.633 0.027 H10 #26 C4 #9 3.129 0.027 0.173 -0.145 2.648 3.633 0.027 H10 #26 C6 #11 3.404 -0.005 0.095 -0.100 -1.623 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 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H10 #26 H23 #21 2.196 0.404 0.709 -0.305 2.218 2.970 0.022 H10 #26 H9 #25 2.440 0.078 0.232 -0.155 2.250 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COYNAF : N-AMINOPHTHALIMIDE 9909908391 MOL halgren O E = 78.5698 G = 7.43E-07 MMFF94S 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) 78.56980 Bond Stretching 1.38200 Angle Bending 16.60657 Out-of-Plane Bending 0.05255 Stretch-Bend 0.19121 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.08425 Total Torsion 0.08425 Nonbonded vdW Repulsion 30.63941 vdW Attraction -15.62065 Net vdW 15.01876 Electrostatic 45.23445 RMS gradient = 4.05E-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 0.144 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 0.019 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 0.508 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 0.233 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 = 1.3820 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 107.559 106.788 0.771 0.011 0.846 N1 N2 #1 H6 10 8 23 0 107.557 106.788 0.769 0.011 0.846 H5 N2 #1 H6 23 8 23 0 106.895 105.998 0.897 0.010 0.595 N2 N1 #2 C1 8 10 3 0 123.508 116.075 7.433 1.341 1.168 N2 N1 #2 C8 8 10 3 0 123.505 116.075 7.430 1.340 1.168 C1 N1 #2 C8 3 10 3 0 112.969 120.274 -7.305 0.872 0.709 N1 C1 #5 O1 10 3 7 0 129.845 127.152 2.693 0.141 0.907 N1 C1 #5 C2 10 3 37 1 105.454 112.495 -7.041 1.255 1.101 O1 C1 #5 C2 7 3 37 1 124.668 119.968 4.700 0.344 0.734 C1 C2 #6 C3 3 37 37 1 130.047 114.475 15.572 3.781 0.798 C1 C2 #6 C7 3 37 37 1 108.034 114.475 -6.441 0.758 0.798 C3 C2 #6 C7 37 37 37 0 121.916 119.977 1.939 0.054 0.669 C2 C3 #7 C4 37 37 37 0 117.167 119.977 -2.810 0.118 0.669 C2 C3 #7 H1 37 37 5 0 121.222 120.571 0.651 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 0 120.918 119.977 0.941 0.013 0.669 C3 C4 #8 H2 37 37 5 0 119.659 120.571 -0.912 0.010 0.563 C5 C4 #8 H2 37 37 5 0 119.424 120.571 -1.147 0.016 0.563 C4 C5 #9 C6 37 37 37 0 120.912 119.977 0.935 0.013 0.669 C4 C5 #9 H3 37 37 5 0 119.429 120.571 -1.142 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 0 117.164 119.977 -2.813 0.118 0.669 C5 C6 #10 H4 37 37 5 0 121.609 120.571 1.038 0.013 0.563 C7 C6 #10 H4 37 37 5 0 121.227 120.571 0.656 0.005 0.563 C2 C7 #11 C6 37 37 37 0 121.923 119.977 1.946 0.055 0.669 C2 C7 #11 C8 37 37 3 1 108.034 114.475 -6.441 0.758 0.798 C6 C7 #11 C8 37 37 3 1 130.040 114.475 15.565 3.778 0.798 N1 C8 #12 O2 10 3 7 0 129.839 127.152 2.687 0.141 0.907 N1 C8 #12 C7 10 3 37 1 105.450 112.495 -7.045 1.257 1.101 O2 C8 #12 C7 7 3 37 1 124.678 119.968 4.710 0.345 0.734 TOTAL ANGLE STRAIN ENERGY = 16.6066 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 107.559 0.771 0.023 0.013 0.300 H5 N2 #1 N1 23 8 10 0 107.559 0.771 0.004 0.001 0.100 N1 N2 #1 H6 10 8 23 0 107.557 0.769 0.023 0.013 0.300 H6 N2 #1 N1 23 8 10 0 107.557 0.769 0.004 0.001 0.100 H5 N2 #1 H6 23 8 23 0 106.895 0.897 0.004 0.002 0.190 H6 N2 #1 H5 23 8 23 0 106.895 0.897 0.004 0.002 0.190 N2 N1 #2 C1 8 10 3 0 123.508 7.433 0.023 0.130 0.300 C1 N1 #2 N2 3 10 8 0 123.508 7.433 0.007 0.038 0.300 N2 N1 #2 C8 8 10 3 0 123.505 7.430 0.023 0.130 0.300 C8 N1 #2 N2 3 10 8 0 123.505 7.430 0.007 0.039 0.300 C1 N1 #2 C8 3 10 3 0 112.969 -7.305 0.007 0.027 -0.219 C8 N1 #2 C1 3 10 3 0 112.969 -7.305 0.007 0.028 -0.219 N1 C1 #5 O1 10 3 7 0 129.845 2.693 0.007 0.016 0.353 O1 C1 #5 N1 7 3 10 0 129.845 2.693 -0.005 -0.026 0.771 N1 C1 #5 C2 10 3 37 2 105.454 -7.041 0.007 -0.036 0.300 C2 C1 #5 N1 37 3 10 2 105.454 -7.041 0.008 -0.040 0.300 O1 C1 #5 C2 7 3 37 2 124.668 4.700 -0.005 -0.041 0.707 C2 C1 #5 O1 37 3 7 2 124.668 4.700 0.008 0.001 0.007 C1 C2 #6 C3 3 37 37 1 130.047 15.572 0.008 0.053 0.179 C3 C2 #6 C1 37 37 3 1 130.047 15.572 0.007 0.062 0.217 C1 C2 #6 C7 3 37 37 1 108.034 -6.441 0.008 -0.022 0.179 C7 C2 #6 C1 37 37 3 1 108.034 -6.441 0.013 -0.047 0.217 C3 C2 #6 C7 37 37 37 0 121.916 1.939 0.007 -0.015 -0.411 C7 C2 #6 C3 37 37 37 0 121.916 1.939 0.013 -0.027 -0.411 C2 C3 #7 C4 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411 C4 C3 #7 C2 37 37 37 0 117.167 -2.810 0.025 0.071 -0.411 C2 C3 #7 H1 37 37 5 0 121.222 0.651 0.007 0.003 0.250 H1 C3 #7 C2 5 37 37 0 121.222 0.651 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 0 120.918 0.941 0.025 -0.024 -0.411 C5 C4 #8 C3 37 37 37 0 120.918 0.941 0.037 -0.036 -0.411 C3 C4 #8 H2 37 37 5 0 119.659 -0.912 0.025 -0.014 0.250 H2 C4 #8 C3 5 37 37 0 119.659 -0.912 0.005 -0.003 0.279 C5 C4 #8 H2 37 37 5 0 119.424 -1.147 0.037 -0.027 0.250 H2 C4 #8 C5 5 37 37 0 119.424 -1.147 0.005 -0.004 0.279 C4 C5 #9 C6 37 37 37 0 120.912 0.935 0.037 -0.036 -0.411 C6 C5 #9 C4 37 37 37 0 120.912 0.935 0.025 -0.024 -0.411 C4 C5 #9 H3 37 37 5 0 119.429 -1.142 0.037 -0.026 0.250 H3 C5 #9 C4 5 37 37 0 119.429 -1.142 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 0 117.164 -2.813 0.025 0.072 -0.411 C7 C6 #10 C5 37 37 37 0 117.164 -2.813 0.007 0.021 -0.411 C5 C6 #10 H4 37 37 5 0 121.609 1.038 0.025 0.016 0.250 H4 C6 #10 C5 5 37 37 0 121.609 1.038 0.001 0.001 0.279 C7 C6 #10 H4 37 37 5 0 121.227 0.656 0.007 0.003 0.250 H4 C6 #10 C7 5 37 37 0 121.227 0.656 0.001 0.001 0.279 C2 C7 #11 C6 37 37 37 0 121.923 1.946 0.013 -0.027 -0.411 C6 C7 #11 C2 37 37 37 0 121.923 1.946 0.007 -0.015 -0.411 C2 C7 #11 C8 37 37 3 1 108.034 -6.441 0.013 -0.047 0.217 C8 C7 #11 C2 3 37 37 1 108.034 -6.441 0.008 -0.022 0.179 C6 C7 #11 C8 37 37 3 1 130.040 15.565 0.007 0.062 0.217 C8 C7 #11 C6 3 37 37 1 130.040 15.565 0.008 0.053 0.179 N1 C8 #12 O2 10 3 7 0 129.839 2.687 0.007 0.016 0.353 O2 C8 #12 N1 7 3 10 0 129.839 2.687 -0.005 -0.026 0.771 N1 C8 #12 C7 10 3 37 2 105.450 -7.045 0.007 -0.037 0.300 C7 C8 #12 N1 37 3 10 2 105.450 -7.045 0.008 -0.040 0.300 O2 C8 #12 C7 7 3 37 2 124.678 4.710 -0.005 -0.041 0.707 C7 C8 #12 O2 37 3 7 2 124.678 4.710 0.008 0.001 0.007 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1912 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 59.919 0.000 0.000 N1 N2 H6 H5 #13 10 8 23 23 -59.918 0.000 0.000 H5 N2 H6 N1 #2 23 8 23 10 59.566 0.000 0.000 N2 N1 C1 C8 #12 8 10 3 3 1.383 0.001 0.015 N2 N1 C8 C1 #5 8 10 3 3 -1.383 0.001 0.015 C1 N1 C8 N2 #1 3 10 3 8 1.252 0.001 0.015 N1 C1 O1 C2 #6 10 3 7 37 1.979 0.010 0.116 N1 C1 C2 O1 #3 10 3 37 7 -1.577 0.006 0.116 O1 C1 C2 N1 #2 7 3 37 10 1.848 0.009 0.116 C1 C2 C3 C7 #11 3 37 37 37 0.553 0.000 0.027 C1 C2 C7 C3 #7 3 37 37 37 -0.445 0.000 0.027 C3 C2 C7 C1 #5 37 37 37 3 0.498 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 0.000 0.000 0.015 C3 C4 H2 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #10 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #8 37 37 5 37 0.000 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 0.499 0.000 0.027 C2 C7 C8 C6 #10 37 37 3 37 -0.445 0.000 0.027 C6 C7 C8 C2 #6 37 37 3 37 0.553 0.000 0.027 N1 C8 O2 C7 #11 10 3 7 37 -1.977 0.010 0.116 N1 C8 C7 O2 #4 10 3 37 7 1.575 0.006 0.116 O2 C8 C7 N1 #2 7 3 37 10 -1.846 0.009 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0525 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -3.026 0.017 0.000 6.000 0.000 N2 N1 #2 C1 #5 C2 8 10 3 37 2 179.027 0.002 0.000 6.000 0.000 N2 N1 #2 C8 #12 O2 8 10 3 7 0 3.024 0.017 0.000 6.000 0.000 N2 N1 #2 C8 #12 C7 8 10 3 37 2 -179.027 0.002 0.000 6.000 0.000 N1 C1 #5 C2 #6 C3 10 3 37 37 1 -179.144 0.001 0.000 2.500 0.000 N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.437 0.002 0.000 2.500 0.000 N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.436 0.002 0.000 2.500 0.000 N1 C8 #12 C7 #11 C6 10 3 37 37 1 179.145 0.001 0.000 2.500 0.000 O1 C1 #5 N1 #2 C8 7 3 10 3 0 175.472 -0.005 0.733 -0.543 -0.163 O1 C1 #5 C2 #6 C3 7 3 37 37 1 2.773 0.005 0.000 2.256 0.000 O1 C1 #5 C2 #6 C7 7 3 37 37 1 -176.646 0.008 0.000 2.256 0.000 O2 C8 #12 N1 #2 C1 7 3 10 3 0 -175.474 -0.005 0.733 -0.543 -0.163 O2 C8 #12 C7 #11 C2 7 3 37 37 1 176.648 0.008 0.000 2.256 0.000 O2 C8 #12 C7 #11 C6 7 3 37 37 1 -2.770 0.005 0.000 2.256 0.000 C1 N1 #2 N2 #1 H5 3 10 8 23 0 146.585 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #1 H6 3 10 8 23 0 31.760 0.000 0.000 0.000 0.000 C1 N1 #2 C8 #12 C7 3 10 3 37 2 2.475 0.011 0.000 6.000 0.000 C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.496 0.001 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.510 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.475 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C8 3 37 37 3 0 0.000 0.000 0.000 7.000 0.000 C2 C1 #5 N1 #2 C8 37 3 10 3 2 -2.475 0.011 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.145 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.149 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.861 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.476 0.001 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.946 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.147 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.147 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.863 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.861 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.497 0.001 0.000 7.000 0.000 C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.945 0.000 0.000 7.000 0.000 C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.859 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.908 0.000 0.000 7.000 0.000 C8 N1 #2 N2 #1 H5 3 10 8 23 0 -31.756 0.000 0.000 0.000 0.000 C8 N1 #2 N2 #1 H6 3 10 8 23 0 -146.581 0.000 0.000 0.000 0.000 C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.513 0.001 0.000 7.000 0.000 H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.085 0.000 0.000 7.000 0.000 H2 C4 #8 C5 #9 H3 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.082 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0843 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.253 15.019 30.639 -15.621 45.234 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 N2 #1 2.939 0.696 1.412 -0.716 34.624 3.805 0.067 O2 #4 N2 #1 2.939 0.696 1.412 -0.716 34.625 3.805 0.067 C1 #5 O2 #4 3.477 -0.040 0.185 -0.225 -21.890 3.776 0.066 C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C2 #6 O2 #4 3.474 0.004 0.269 -0.266 -3.473 3.916 0.061 C3 #7 N1 #2 3.616 -0.004 0.282 -0.286 1.131 4.055 0.068 C3 #7 O1 #3 3.047 0.567 1.187 -0.620 6.877 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 4.552 6.583 -2.031 -1.148 4.193 0.068 C6 #10 N1 #2 3.616 -0.004 0.282 -0.286 1.131 4.055 0.068 C6 #10 O2 #4 3.047 0.567 1.186 -0.620 6.877 3.916 0.061 C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067 C6 #10 C3 #7 2.848 3.285 4.928 -1.643 1.934 4.193 0.068 C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C7 #11 O1 #3 3.474 0.004 0.269 -0.266 -3.473 3.916 0.061 C7 #11 C4 #8 2.754 4.554 6.585 -2.032 -1.148 4.193 0.068 C8 #12 O1 #3 3.477 -0.040 0.185 -0.225 -21.889 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 -0.221 -5.289 4.095 0.067 H5 #13 C1 #5 3.198 -0.032 0.048 -0.080 15.009 3.299 0.033 H5 #13 C8 #12 2.542 0.352 0.706 -0.355 18.811 3.299 0.033 H6 #14 C1 #5 2.542 0.352 0.706 -0.355 18.811 3.299 0.033 H6 #14 C8 #12 3.199 -0.032 0.048 -0.080 15.009 3.299 0.033 H1 #15 O1 #3 2.908 0.003 0.161 -0.158 -9.599 3.280 0.036 H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.904 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 2.908 0.003 0.161 -0.158 -9.598 3.280 0.036 H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #18 C3 #7 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025 H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025 H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.904 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: COYVIV : 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 9909908391 MOL halgren O E = -75.1962 G = 8.06E-07 MMFF94S 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) -75.19612 Bond Stretching 2.35503 Angle Bending 8.64106 Out-of-Plane Bending 0.05967 Stretch-Bend 0.18449 Bond Torsion Rotatable Bonds -2.36048 Ring Bonds 0.18407 Total Torsion -2.17640 Nonbonded vdW Repulsion 49.01694 vdW Attraction -29.69027 Net vdW 19.32668 Electrostatic -103.58664 RMS gradient = 4.47E-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 ---------------------------------------------------------------------------------------- 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 1.340 1.348 -0.008 0.033 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 1.317 1.313 0.004 0.012 8.326 C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.218 5.178 C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.410 5.573 C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.388 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 0.126 5.573 C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.152 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 0.340 5.573 C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.041 3.281 N121 #12 H1 #18 40 28 0 1.011 1.018 -0.007 0.024 6.576 N121 #12 H2 #19 40 28 0 1.012 1.018 -0.006 0.015 6.576 S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.015 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 0.250 3.301 N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.057 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 = 2.3550 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 87.538 88.495 -0.957 0.040 1.962 S11 C21 #2 N31 44 63 66 0 113.782 114.516 -0.734 0.010 0.854 S11 C21 #2 N121 44 63 40 0 121.571 125.881 -4.310 0.395 0.943 N31 C21 #2 N121 66 63 40 0 124.646 130.926 -6.280 0.848 0.940 C21 N31 #3 N41 63 66 66 0 112.557 106.735 5.822 1.002 1.406 N31 N41 #4 C51 66 66 63 0 112.012 106.735 5.277 0.827 1.406 S11 C51 #5 N41 44 63 66 0 114.087 114.516 -0.429 0.003 0.854 S11 C51 #5 C61 44 63 37 1 121.400 121.637 -0.237 0.001 0.915 N41 C51 #5 C61 66 63 37 1 124.508 128.130 -3.622 0.257 0.871 C51 C61 #6 C71 63 37 37 1 119.084 120.190 -1.106 0.024 0.894 C51 C61 #6 C111 63 37 37 1 122.612 120.190 2.422 0.113 0.894 C71 C61 #6 C111 37 37 37 0 118.238 119.977 -1.739 0.045 0.669 C61 C71 #7 C81 37 37 37 0 120.986 119.977 1.009 0.015 0.669 C61 C71 #7 H3 37 37 5 0 120.421 120.571 -0.150 0.000 0.563 C81 C71 #7 H3 37 37 5 0 118.588 120.571 -1.983 0.049 0.563 C71 C81 #8 C91 37 37 37 0 120.097 119.977 0.120 0.000 0.669 C71 C81 #8 H4 37 37 5 0 119.958 120.571 -0.613 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 0 119.932 119.977 -0.045 0.000 0.669 C81 C91 #9 H5 37 37 5 0 120.077 120.571 -0.494 0.003 0.563 C101 C91 #9 H5 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C91 C101 #10 C111 37 37 37 0 120.072 119.977 0.095 0.000 0.669 C91 C101 #10 H6 37 37 5 0 119.082 120.571 -1.489 0.028 0.563 C111 C101 #10 H6 37 37 5 0 120.843 120.571 0.272 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 0 121.125 113.991 7.134 1.091 1.029 C101 C111 #11 S131 37 37 18 0 118.122 113.991 4.131 0.374 1.029 C21 N121 #12 H1 63 40 28 0 122.295 116.188 6.107 0.524 0.670 C21 N121 #12 H2 63 40 28 0 119.980 116.188 3.792 0.206 0.670 H1 N121 #12 H2 28 40 28 0 117.608 109.160 8.448 0.824 0.560 C111 S131 #13 O141 37 18 32 0 107.326 105.280 2.046 0.135 1.497 C111 S131 #13 O151 37 18 32 0 107.689 105.280 2.409 0.187 1.497 C111 S131 #13 N161 37 18 43 0 103.814 99.200 4.614 0.639 1.416 O141 S131 #13 O151 32 18 32 0 120.996 120.924 0.072 0.000 1.569 O141 S131 #13 N161 32 18 43 0 108.237 108.548 -0.311 0.003 1.569 O151 S131 #13 N161 32 18 43 0 107.495 108.548 -1.053 0.038 1.569 S131 N161 #16 C171 18 43 1 0 118.945 115.011 3.934 0.368 1.116 S131 N161 #16 H7 18 43 28 0 112.242 116.881 -4.639 0.306 0.628 C171 N161 #16 H7 1 43 28 0 116.278 113.739 2.539 0.090 0.646 N161 C171 #17 H8 43 1 5 0 111.664 109.083 2.581 0.099 0.692 N161 C171 #17 H9 43 1 5 0 110.598 109.083 1.515 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 0 109.961 108.836 1.125 0.014 0.516 H8 C171 #17 H10 5 1 5 0 107.803 108.836 -1.033 0.012 0.516 H9 C171 #17 H10 5 1 5 0 107.919 108.836 -0.917 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 8.6411 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 87.538 -0.957 0.002 -0.003 0.591 C51 S11 #1 C21 63 44 63 0 87.538 -0.957 -0.001 0.001 0.591 S11 C21 #2 N31 44 63 66 0 113.782 -0.734 0.002 -0.002 0.542 N31 C21 #2 S11 66 63 44 0 113.782 -0.734 0.002 -0.001 0.365 S11 C21 #2 N121 44 63 40 0 121.571 -4.310 0.002 -0.011 0.500 N121 C21 #2 S11 40 63 44 0 121.571 -4.310 -0.008 0.027 0.300 N31 C21 #2 N121 66 63 40 0 124.646 -6.280 0.002 -0.009 0.300 N121 C21 #2 N31 40 63 66 0 124.646 -6.280 -0.008 0.039 0.300 C21 N31 #3 N41 63 66 66 0 112.557 5.822 0.002 0.007 0.234 N41 N31 #3 C21 66 66 63 0 112.557 5.822 0.010 0.011 0.077 N31 N41 #4 C51 66 66 63 0 112.012 5.277 0.010 0.010 0.077 C51 N41 #4 N31 63 66 66 0 112.012 5.277 0.004 0.014 0.234 S11 C51 #5 N41 44 63 66 0 114.087 -0.429 -0.001 0.001 0.542 N41 C51 #5 S11 66 63 44 0 114.087 -0.429 0.004 -0.002 0.365 S11 C51 #5 C61 44 63 37 1 121.400 -0.237 -0.001 0.000 0.500 C61 C51 #5 S11 37 63 44 1 121.400 -0.237 0.025 -0.004 0.300 N41 C51 #5 C61 66 63 37 1 124.508 -3.622 0.004 -0.012 0.300 C61 C51 #5 N41 37 63 66 1 124.508 -3.622 0.025 -0.068 0.300 C51 C61 #6 C71 63 37 37 2 119.084 -1.106 0.025 -0.021 0.300 C71 C61 #6 C51 37 37 63 2 119.084 -1.106 0.033 -0.028 0.300 C51 C61 #6 C111 63 37 37 2 122.612 2.422 0.025 0.045 0.300 C111 C61 #6 C51 37 37 63 2 122.612 2.422 0.032 0.059 0.300 C71 C61 #6 C111 37 37 37 0 118.238 -1.739 0.033 0.059 -0.411 C111 C61 #6 C71 37 37 37 0 118.238 -1.739 0.032 0.058 -0.411 C61 C71 #7 C81 37 37 37 0 120.986 1.009 0.033 -0.034 -0.411 C81 C71 #7 C61 37 37 37 0 120.986 1.009 0.023 -0.024 -0.411 C61 C71 #7 H3 37 37 5 0 120.421 -0.150 0.033 -0.003 0.250 H3 C71 #7 C61 5 37 37 0 120.421 -0.150 0.005 -0.001 0.279 C81 C71 #7 H3 37 37 5 0 118.588 -1.983 0.023 -0.029 0.250 H3 C71 #7 C81 5 37 37 0 118.588 -1.983 0.005 -0.007 0.279 C71 C81 #8 C91 37 37 37 0 120.097 0.120 0.023 -0.003 -0.411 C91 C81 #8 C71 37 37 37 0 120.097 0.120 0.018 -0.002 -0.411 C71 C81 #8 H4 37 37 5 0 119.958 -0.613 0.023 -0.009 0.250 H4 C81 #8 C71 5 37 37 0 119.958 -0.613 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 0 119.932 -0.045 0.018 0.001 -0.411 C101 C91 #9 C81 37 37 37 0 119.932 -0.045 0.020 0.001 -0.411 C81 C91 #9 H5 37 37 5 0 120.077 -0.494 0.018 -0.006 0.250 H5 C91 #9 C81 5 37 37 0 120.077 -0.494 0.004 -0.001 0.279 C101 C91 #9 H5 37 37 5 0 119.990 -0.581 0.020 -0.007 0.250 H5 C91 #9 C101 5 37 37 0 119.990 -0.581 0.004 -0.002 0.279 C91 C101 #10 C111 37 37 37 0 120.072 0.095 0.020 -0.002 -0.411 C111 C101 #10 C91 37 37 37 0 120.072 0.095 0.030 -0.003 -0.411 C91 C101 #10 H6 37 37 5 0 119.082 -1.489 0.020 -0.019 0.250 H6 C101 #10 C91 5 37 37 0 119.082 -1.489 0.005 -0.005 0.279 C111 C101 #10 H6 37 37 5 0 120.843 0.272 0.030 0.005 0.250 H6 C101 #10 C111 5 37 37 0 120.843 0.272 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 0 121.125 7.134 0.032 0.173 0.300 S131 C111 #11 C61 18 37 37 0 121.125 7.134 0.013 0.119 0.500 C101 C111 #11 S131 37 37 18 0 118.122 4.131 0.030 0.093 0.300 S131 C111 #11 C101 18 37 37 0 118.122 4.131 0.013 0.069 0.500 C21 N121 #12 H1 63 40 28 0 122.295 6.107 -0.008 -0.038 0.300 H1 N121 #12 C21 28 40 63 0 122.295 6.107 -0.007 -0.011 0.100 C21 N121 #12 H2 63 40 28 0 119.980 3.792 -0.008 -0.023 0.300 H2 N121 #12 C21 28 40 63 0 119.980 3.792 -0.006 -0.005 0.100 H1 N121 #12 H2 28 40 28 0 117.608 8.448 -0.007 -0.014 0.094 H2 N121 #12 H1 28 40 28 0 117.608 8.448 -0.006 -0.011 0.094 C111 S131 #13 O141 37 18 32 0 107.326 2.046 0.013 0.020 0.300 O141 S131 #13 C111 32 18 37 0 107.326 2.046 -0.004 -0.007 0.300 C111 S131 #13 O151 37 18 32 0 107.689 2.409 0.013 0.024 0.300 O151 S131 #13 C111 32 18 37 0 107.689 2.409 -0.002 -0.004 0.300 C111 S131 #13 N161 37 18 43 0 103.814 4.614 0.013 0.046 0.300 N161 S131 #13 C111 43 18 37 0 103.814 4.614 -0.031 -0.109 0.300 O141 S131 #13 O151 32 18 32 0 120.996 0.072 -0.004 0.000 0.404 O151 S131 #13 O141 32 18 32 0 120.996 0.072 -0.002 0.000 0.404 O141 S131 #13 N161 32 18 43 0 108.237 -0.311 -0.004 0.001 0.384 N161 S131 #13 O141 43 18 32 0 108.237 -0.311 -0.031 0.007 0.281 O151 S131 #13 N161 32 18 43 0 107.495 -1.053 -0.002 0.002 0.384 N161 S131 #13 O151 43 18 32 0 107.495 -1.053 -0.031 0.023 0.281 S131 N161 #16 C171 18 43 1 0 118.945 3.934 -0.031 -0.155 0.500 C171 N161 #16 S131 1 43 18 0 118.945 3.934 -0.014 -0.041 0.300 S131 N161 #16 H7 18 43 28 0 112.242 -4.639 -0.031 0.128 0.350 H7 N161 #16 S131 28 43 18 0 112.242 -4.639 0.000 0.000 0.050 C171 N161 #16 H7 1 43 28 0 116.278 2.539 -0.014 -0.027 0.300 H7 N161 #16 C171 28 43 1 0 116.278 2.539 0.000 0.000 0.100 N161 C171 #17 H8 43 1 5 0 111.664 2.581 -0.014 -0.027 0.300 H8 C171 #17 N161 5 1 43 0 111.664 2.581 0.000 0.000 0.100 N161 C171 #17 H9 43 1 5 0 110.598 1.515 -0.014 -0.016 0.300 H9 C171 #17 N161 5 1 43 0 110.598 1.515 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 0 109.961 1.125 0.000 0.000 0.115 H9 C171 #17 H8 5 1 5 0 109.961 1.125 0.000 0.000 0.115 H8 C171 #17 H10 5 1 5 0 107.803 -1.033 0.000 0.000 0.115 H10 C171 #17 H8 5 1 5 0 107.803 -1.033 0.001 0.000 0.115 H9 C171 #17 H10 5 1 5 0 107.919 -0.917 0.000 0.000 0.115 H10 C171 #17 H9 5 1 5 0 107.919 -0.917 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1845 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.251 0.000 0.050 S11 C21 N121 N31 #3 44 63 40 66 -0.270 0.000 0.050 N31 C21 N121 S11 #1 66 63 40 44 0.279 0.000 0.050 S11 C51 N41 C61 #6 44 63 66 37 0.659 0.000 0.050 S11 C51 C61 N41 #4 44 63 37 66 -0.705 0.001 0.050 N41 C51 C61 S11 #1 66 63 37 44 0.730 0.001 0.050 C51 C61 C71 C111 #11 63 37 37 37 2.531 0.005 0.035 C51 C61 C111 C71 #7 63 37 37 37 -2.626 0.005 0.035 C71 C61 C111 C51 #5 37 37 37 63 2.510 0.005 0.035 C61 C71 C81 H3 #20 37 37 37 5 -0.702 0.000 0.015 C61 C71 H3 C81 #8 37 37 5 37 0.698 0.000 0.015 C81 C71 H3 C61 #6 37 37 5 37 -0.686 0.000 0.015 C71 C81 C91 H4 #21 37 37 37 5 -0.134 0.000 0.015 C71 C81 H4 C91 #9 37 37 5 37 0.134 0.000 0.015 C91 C81 H4 C71 #7 37 37 5 37 -0.134 0.000 0.015 C81 C91 C101 H5 #22 37 37 37 5 0.290 0.000 0.015 C81 C91 H5 C101 #10 37 37 5 37 -0.290 0.000 0.015 C101 C91 H5 C81 #8 37 37 5 37 0.290 0.000 0.015 C91 C101 C111 H6 #23 37 37 37 5 0.524 0.000 0.015 C91 C101 H6 C111 #11 37 37 5 37 -0.518 0.000 0.015 C111 C101 H6 C91 #9 37 37 5 37 0.528 0.000 0.015 C61 C111 C101 S131 #13 37 37 37 18 -2.879 0.006 0.035 C61 C111 S131 C101 #10 37 37 18 37 2.893 0.006 0.035 C101 C111 S131 C61 #6 37 37 18 37 -2.808 0.006 0.035 C21 N121 H1 H2 #19 63 40 28 28 3.504 0.008 0.030 C21 N121 H2 H1 #18 63 40 28 28 -3.419 0.008 0.030 H1 N121 H2 C21 #2 28 40 28 63 3.342 0.007 0.030 S131 N161 C171 H7 #24 18 43 1 28 35.977 0.000 0.000 S131 N161 H7 C171 #17 18 43 28 1 -33.738 0.000 0.000 C171 N161 H7 S131 #13 1 43 28 18 34.982 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0597 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.596 0.001 0.000 7.000 0.000 S11 C21 #2 N121 #12 H1 44 63 40 28 0 -2.608 0.007 0.000 3.600 0.000 S11 C21 #2 N121 #12 H2 44 63 40 28 0 -178.562 0.002 0.000 3.600 0.000 S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.423 0.004 0.000 7.000 0.000 S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.713 1.495 0.000 1.800 0.000 S11 C51 #5 C61 #6 C111 44 63 37 37 1 117.291 1.422 0.000 1.800 0.000 C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.452 0.004 0.000 7.000 0.000 C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.776 0.011 0.000 7.000 0.000 C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.526 0.001 0.000 7.000 0.000 N31 C21 #2 S11 #1 C51 66 63 44 63 0 -1.138 0.003 0.000 7.000 0.000 N31 C21 #2 N121 #12 H1 66 63 40 28 0 177.720 0.006 0.000 3.600 0.000 N31 C21 #2 N121 #12 H2 66 63 40 28 0 1.766 0.003 0.000 3.600 0.000 N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.777 0.011 0.000 7.000 0.000 N41 N31 #3 C21 #2 N121 66 66 63 40 0 -179.709 0.000 0.000 7.000 0.000 N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.142 1.475 0.000 1.800 0.000 N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.853 1.399 0.000 1.800 0.000 C51 S11 #1 C21 #2 N121 63 44 63 40 0 179.157 0.002 0.000 7.000 0.000 C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.647 0.012 0.000 7.000 0.000 C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.539 0.005 0.000 7.000 0.000 C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.766 0.011 0.000 7.000 0.000 C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.598 0.067 0.000 7.000 0.000 C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.171 0.000 0.000 7.000 0.000 C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000 C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.631 0.001 0.000 7.000 0.000 C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.759 0.003 0.000 7.000 0.000 C61 C111 #11 S131 #13 O141 37 37 18 32 0 -46.204 -0.725 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.942 -0.003 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.270 -1.363 0.228 -1.741 -0.371 C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.747 0.001 0.000 7.000 0.000 C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.383 0.015 0.000 7.000 0.000 C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.038 0.000 0.000 7.000 0.000 C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000 C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.519 0.001 0.000 7.000 0.000 C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.266 0.000 0.000 7.000 0.000 C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.135 0.002 0.000 7.000 0.000 C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.030 0.002 0.000 7.000 0.000 C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.366 0.015 0.000 7.000 0.000 C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000 C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.515 -1.153 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 O151 37 37 18 32 0 -1.222 -0.783 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 N161 37 37 18 43 0 -115.010 -1.729 0.228 -1.741 -0.371 C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.666 0.004 0.000 7.000 0.000 C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.932 0.000 0.000 7.000 0.000 C111 S131 #13 N161 #16 C171 37 18 43 1 0 60.919 -1.383 -1.139 -0.703 1.088 C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.685 -3.283 -2.014 -1.646 -2.068 S131 C111 #11 C101 #10 H6 18 37 37 5 0 2.024 0.009 0.000 7.000 0.000 S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.426 -0.162 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.373 -0.657 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.274 -0.061 0.357 -0.918 0.000 O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.741 0.042 1.588 1.499 1.410 O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.138 0.590 0.528 0.342 0.000 O151 S131 #13 N161 #16 C171 32 18 43 1 0 -53.008 2.275 1.588 1.499 1.410 O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.388 0.026 0.528 0.342 0.000 H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.815 0.001 0.000 7.000 0.000 H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.452 0.000 0.000 7.000 0.000 H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.531 0.001 0.000 7.000 0.000 H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.506 0.007 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.695 0.113 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.658 0.076 -0.249 0.382 0.343 TOTAL TORSION STRAIN ENERGY = -2.1764 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -86.620 19.327 49.017 -29.690 -103.587 -2.360 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C61 #6 C21 #2 3.816 -0.030 0.221 -0.251 1.578 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 3.378 1.017 2.270 -1.253 0.872 4.286 0.134 C71 #7 C21 #2 4.620 -0.053 0.019 -0.072 -4.928 4.193 0.068 C71 #7 N41 #4 3.490 0.012 0.296 -0.284 3.568 3.955 0.063 C81 #8 S11 #1 4.694 -0.106 0.041 -0.147 0.840 4.286 0.134 C81 #8 C51 #5 3.764 -0.014 0.260 -0.274 -3.185 4.193 0.068 C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.740 4.193 0.068 C91 #9 C61 #6 2.820 3.630 5.380 -1.750 -0.690 4.193 0.068 C101 #10 S11 #1 5.048 -0.076 0.016 -0.091 0.782 4.286 0.134 C101 #10 N41 #4 4.505 -0.042 0.012 -0.054 3.697 3.955 0.063 C101 #10 C51 #5 3.796 -0.024 0.235 -0.260 -3.158 4.193 0.068 C101 #10 C71 #7 2.788 4.051 5.931 -1.880 1.974 4.193 0.068 C111 #11 S11 #1 3.851 -0.030 0.507 -0.537 0.046 4.286 0.134 C111 #11 C21 #2 4.762 -0.046 0.013 -0.059 -0.287 4.193 0.068 C111 #11 N31 #3 4.429 -0.045 0.014 -0.060 0.226 3.955 0.063 C111 #11 N41 #4 3.187 0.329 0.840 -0.511 0.234 3.955 0.063 C111 #11 C81 #8 2.792 3.999 5.862 -1.864 0.118 4.193 0.068 N121 #12 N41 #4 3.525 -0.055 0.162 -0.217 20.820 3.767 0.070 N121 #12 C51 #5 3.696 -0.032 0.216 -0.248 -19.105 4.055 0.068 S131 #13 S11 #1 4.321 -0.250 0.181 -0.431 -8.795 4.203 0.258 S131 #13 C21 #2 4.790 -0.079 0.017 -0.096 45.880 4.100 0.133 S131 #13 N31 #3 4.324 -0.092 0.027 -0.119 -37.139 3.830 0.132 S131 #13 N41 #4 3.336 0.078 0.730 -0.651 -47.985 3.830 0.132 S131 #13 C51 #5 3.132 1.621 3.148 -1.527 36.819 4.100 0.133 S131 #13 C71 #7 4.075 -0.133 0.144 -0.277 -13.103 4.100 0.133 S131 #13 C81 #8 4.574 -0.098 0.032 -0.130 -15.589 4.100 0.133 S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.194 4.100 0.133 O141 #14 S11 #1 3.629 -0.004 0.507 -0.511 4.694 4.075 0.120 O141 #14 C21 #2 4.068 -0.062 0.045 -0.107 -24.219 3.955 0.064 O141 #14 N31 #3 3.917 -0.062 0.027 -0.088 18.398 3.620 0.074 O141 #14 N41 #4 3.314 -0.040 0.224 -0.264 21.691 3.620 0.074 O141 #14 C51 #5 2.992 0.894 1.678 -0.784 -23.068 3.955 0.064 O141 #14 C61 #6 3.115 0.497 1.103 -0.606 -2.711 3.955 0.064 O141 #14 C71 #7 4.449 -0.046 0.014 -0.059 7.197 3.955 0.064 O141 #14 C101 #10 3.732 -0.054 0.134 -0.188 6.421 3.955 0.064 O151 #15 C51 #5 4.526 -0.042 0.011 -0.053 -15.335 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 4.279 -0.054 0.023 -0.077 7.480 3.955 0.064 O151 #15 C101 #10 2.889 1.401 2.384 -0.982 8.264 3.955 0.064 N161 #16 S11 #1 4.698 -0.091 0.027 -0.117 5.112 4.162 0.130 N161 #16 C21 #2 4.627 -0.045 0.012 -0.057 -29.976 4.055 0.068 N161 #16 N31 #3 3.745 -0.070 0.076 -0.146 27.029 3.767 0.070 N161 #16 N41 #4 2.803 1.213 2.166 -0.953 35.957 3.767 0.070 N161 #16 C51 #5 3.276 0.339 0.882 -0.543 -29.658 4.055 0.068 N161 #16 C61 #6 3.336 0.239 0.722 -0.483 -3.562 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 3.741 -0.043 0.187 -0.230 9.004 4.055 0.068 C171 #17 N41 #4 3.579 -0.056 0.141 -0.198 -11.004 3.795 0.067 C171 #17 C51 #5 4.120 -0.066 0.058 -0.124 9.209 4.075 0.067 C171 #17 C61 #6 3.898 -0.061 0.117 -0.178 1.586 4.075 0.067 C171 #17 C101 #10 3.839 -0.055 0.141 -0.196 -4.556 4.075 0.067 C171 #17 C111 #11 3.221 0.483 1.095 -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 0.357 0.915 -0.558 -18.515 3.795 0.069 H1 #18 S11 #1 2.847 -0.029 0.023 -0.053 -2.751 2.793 0.030 H2 #19 N31 #3 2.602 -0.017 0.011 -0.028 -12.703 2.494 0.018 H3 #20 S11 #1 3.217 0.172 0.498 -0.326 -1.220 3.929 0.044 H3 #20 N41 #4 3.660 -0.027 0.011 -0.039 -4.539 3.368 0.034 H3 #20 C51 #5 2.690 0.752 1.205 -0.452 4.432 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 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H3 #20 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025 H4 #21 C61 #6 3.423 -0.008 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 3.908 -0.024 0.017 -0.040 0.667 3.793 0.025 H5 #22 C71 #7 3.403 -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 -1.903 3.793 0.025 H6 #23 C81 #8 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #23 S131 #13 2.875 0.405 0.909 -0.504 18.483 3.643 0.054 H6 #23 O151 #15 2.455 0.766 1.298 -0.532 -12.923 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 2.001 0.102 0.253 -0.151 -22.988 2.494 0.018 H7 #24 C51 #5 2.769 0.137 0.375 -0.239 16.083 3.403 0.031 H7 #24 C61 #6 3.265 -0.029 0.053 -0.082 2.230 3.403 0.031 H7 #24 C111 #11 3.087 -0.012 0.106 -0.118 -0.300 3.403 0.031 H8 #25 C101 #10 3.728 -0.024 0.031 -0.055 0.000 3.793 0.025 H8 #25 C111 #11 3.458 -0.012 0.078 -0.090 0.000 3.793 0.025 H8 #25 S131 #13 2.871 0.413 0.921 -0.508 0.000 3.643 0.054 H8 #25 O151 #15 2.677 0.228 0.534 -0.306 0.000 3.368 0.034 H9 #26 N41 #4 3.334 -0.034 0.038 -0.072 0.000 3.368 0.034 H9 #26 C51 #5 3.786 -0.025 0.025 -0.050 0.000 3.793 0.025 H9 #26 C61 #6 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025 H9 #26 C101 #10 3.510 -0.016 0.065 -0.081 0.000 3.793 0.025 H9 #26 C111 #11 2.980 0.197 0.432 -0.235 0.000 3.793 0.025 H9 #26 S131 #13 3.098 0.084 0.395 -0.311 0.000 3.643 0.054 H9 #26 O151 #15 3.620 -0.029 0.014 -0.043 0.000 3.368 0.034 H9 #26 H7 #24 2.506 -0.004 0.081 -0.085 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: CUDJAM : Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 9909908391 MOL halgren O E = 70.9567 G = 5.55E-07 MMFF94S 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) 70.95668 Bond Stretching 1.09744 Angle Bending 5.97578 Out-of-Plane Bending 5.91240 Stretch-Bend 0.53162 Bond Torsion Rotatable Bonds 14.90404 Ring Bonds 4.18689 Total Torsion 19.09093 Nonbonded vdW Repulsion 30.41494 vdW Attraction -19.14135 Net vdW 11.27359 Electrostatic 27.07492 RMS gradient = 4.16E-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 ---------------------------------------------------------------------------------------- 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 1.383 1.370 0.013 0.073 6.110 N1 #4 C3 #10 40 22 0 1.453 1.459 -0.006 0.010 4.188 N1 #4 C4 #11 40 22 0 1.466 1.459 0.007 0.014 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 0.113 10.077 N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.021 5.829 N4 #7 H14 #16 10 28 0 1.009 1.015 -0.006 0.016 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 1.532 1.489 0.043 0.551 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 1.508 1.499 0.009 0.021 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 0.040 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 1.094 1.093 0.001 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 = 1.0974 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 102.542 101.592 0.950 0.022 1.115 N2 O3 #3 H3 9 6 21 0 103.031 101.592 1.439 0.050 1.115 C2 N1 #4 C3 3 40 22 0 122.998 114.420 8.578 1.626 1.072 C2 N1 #4 C4 3 40 22 0 119.556 114.420 5.136 0.598 1.072 C3 N1 #4 C4 22 40 22 3 62.193 57.777 4.416 0.085 0.204 O3 N2 #5 C1 6 9 3 0 111.065 106.872 4.193 0.591 1.579 O2 N3 #6 C2 6 9 3 0 111.609 106.872 4.737 0.751 1.579 C6 N4 #7 H14 3 10 28 0 119.174 120.277 -1.103 0.015 0.575 C6 N4 #7 H24 3 10 28 0 121.062 120.277 0.785 0.008 0.575 H14 N4 #7 H24 28 10 28 0 119.731 115.630 4.101 0.156 0.435 N2 C1 #8 C2 9 3 3 1 117.584 115.704 1.880 0.080 1.050 N2 C1 #8 C5 9 3 1 0 125.683 119.788 5.895 0.715 0.978 C2 C1 #8 C5 3 3 1 1 116.728 114.612 2.116 0.117 1.214 N1 C2 #9 N3 40 3 9 0 129.273 128.078 1.195 0.026 0.844 N1 C2 #9 C1 40 3 3 1 116.443 117.124 -0.681 0.010 1.003 N3 C2 #9 C1 9 3 3 1 114.241 115.704 -1.463 0.050 1.050 N1 C3 #10 C4 40 22 22 3 59.313 61.163 -1.850 0.014 0.178 N1 C3 #10 H13 40 22 5 0 115.654 112.855 2.799 0.110 0.653 N1 C3 #10 H23 40 22 5 0 113.260 112.855 0.405 0.002 0.653 C4 C3 #10 H13 22 22 5 0 118.641 117.875 0.766 0.007 0.583 C4 C3 #10 H23 22 22 5 0 119.039 117.875 1.164 0.017 0.583 H13 C3 #10 H23 5 22 5 0 117.291 114.938 2.353 0.029 0.242 N1 C4 #11 C3 40 22 22 3 58.494 61.163 -2.669 0.028 0.178 N1 C4 #11 C6 40 22 3 0 115.924 114.288 1.636 0.060 1.033 N1 C4 #11 H4 40 22 5 0 116.533 112.855 3.678 0.189 0.653 C3 C4 #11 C6 22 22 3 0 121.216 119.252 1.964 0.072 0.861 C3 C4 #11 H4 22 22 5 0 116.579 117.875 -1.296 0.022 0.583 C6 C4 #11 H4 3 22 5 0 115.750 116.738 -0.988 0.012 0.559 C1 C5 #12 H15 3 1 5 0 110.614 108.385 2.229 0.070 0.650 C1 C5 #12 H25 3 1 5 0 109.155 108.385 0.770 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 0 109.211 108.836 0.375 0.002 0.516 H15 C5 #12 H35 5 1 5 0 107.728 108.836 -1.108 0.014 0.516 H25 C5 #12 H35 5 1 5 0 109.413 108.836 0.577 0.004 0.516 O1 C6 #13 N4 7 3 10 0 123.344 127.152 -3.808 0.296 0.907 O1 C6 #13 C4 7 3 22 0 121.590 121.851 -0.261 0.002 1.093 N4 C6 #13 C4 10 3 22 0 115.041 113.651 1.390 0.045 1.076 TOTAL ANGLE STRAIN ENERGY = 5.9758 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 102.542 0.950 0.006 0.004 0.300 H2 O2 #2 N3 21 6 9 0 102.542 0.950 0.003 0.001 0.100 N2 O3 #3 H3 9 6 21 0 103.031 1.439 0.005 0.005 0.300 H3 O3 #3 N2 21 6 9 0 103.031 1.439 0.004 0.001 0.100 C2 N1 #4 C3 3 40 22 0 122.998 8.578 0.013 0.084 0.300 C3 N1 #4 C2 22 40 3 0 122.998 8.578 -0.006 -0.037 0.300 C2 N1 #4 C4 3 40 22 0 119.556 5.136 0.013 0.051 0.300 C4 N1 #4 C2 22 40 3 0 119.556 5.136 0.007 0.026 0.300 C3 N1 #4 C4 22 40 22 5 62.193 4.416 -0.006 -0.019 0.300 C4 N1 #4 C3 22 40 22 5 62.193 4.416 0.007 0.023 0.300 O3 N2 #5 C1 6 9 3 0 111.065 4.193 0.005 0.016 0.300 C1 N2 #5 O3 3 9 6 0 111.065 4.193 0.015 0.046 0.300 O2 N3 #6 C2 6 9 3 0 111.609 4.737 0.006 0.022 0.300 C2 N3 #6 O2 3 9 6 0 111.609 4.737 0.013 0.045 0.300 C6 N4 #7 H14 3 10 28 0 119.174 -1.103 -0.007 0.003 0.137 H14 N4 #7 C6 28 10 3 0 119.174 -1.103 -0.006 0.001 0.066 C6 N4 #7 H24 3 10 28 0 121.062 0.785 -0.007 -0.002 0.137 H24 N4 #7 C6 28 10 3 0 121.062 0.785 0.002 0.000 0.066 H14 N4 #7 H24 28 10 28 0 119.731 4.101 -0.006 -0.005 0.081 H24 N4 #7 H14 28 10 28 0 119.731 4.101 0.002 0.001 0.081 N2 C1 #8 C2 9 3 3 1 117.584 1.880 0.015 0.021 0.300 C2 C1 #8 N2 3 3 9 1 117.584 1.880 0.043 0.062 0.300 N2 C1 #8 C5 9 3 1 0 125.683 5.895 0.015 0.065 0.300 C5 C1 #8 N2 1 3 9 0 125.683 5.895 0.013 0.057 0.300 C2 C1 #8 C5 3 3 1 2 116.728 2.116 0.043 0.034 0.145 C5 C1 #8 C2 1 3 3 2 116.728 2.116 0.013 0.021 0.303 N1 C2 #9 N3 40 3 9 0 129.273 1.195 0.013 0.010 0.260 N3 C2 #9 N1 9 3 40 0 129.273 1.195 0.013 0.026 0.680 N1 C2 #9 C1 40 3 3 1 116.443 -0.681 0.013 -0.007 0.300 C1 C2 #9 N1 3 3 40 1 116.443 -0.681 0.043 -0.022 0.300 N3 C2 #9 C1 9 3 3 1 114.241 -1.463 0.013 -0.014 0.300 C1 C2 #9 N3 3 3 9 1 114.241 -1.463 0.043 -0.048 0.300 N1 C3 #10 C4 40 22 22 5 59.313 -1.850 -0.006 0.008 0.300 C4 C3 #10 N1 22 22 40 5 59.313 -1.850 0.009 -0.012 0.300 N1 C3 #10 H13 40 22 5 0 115.654 2.799 -0.006 -0.012 0.300 H13 C3 #10 N1 5 22 40 0 115.654 2.799 -0.002 -0.001 0.100 N1 C3 #10 H23 40 22 5 0 113.260 0.405 -0.006 -0.002 0.300 H23 C3 #10 N1 5 22 40 0 113.260 0.405 -0.001 0.000 0.100 C4 C3 #10 H13 22 22 5 0 118.641 0.766 0.009 0.002 0.108 H13 C3 #10 C4 5 22 22 0 118.641 0.766 -0.002 -0.001 0.181 C4 C3 #10 H23 22 22 5 0 119.039 1.164 0.009 0.003 0.108 H23 C3 #10 C4 5 22 22 0 119.039 1.164 -0.001 -0.001 0.181 H13 C3 #10 H23 5 22 5 0 117.291 2.353 -0.002 -0.002 0.254 H23 C3 #10 H13 5 22 5 0 117.291 2.353 -0.001 -0.002 0.254 N1 C4 #11 C3 40 22 22 5 58.494 -2.669 0.007 -0.014 0.300 C3 C4 #11 N1 22 22 40 5 58.494 -2.669 0.009 -0.017 0.300 N1 C4 #11 C6 40 22 3 0 115.924 1.636 0.007 0.008 0.300 C6 C4 #11 N1 3 22 40 0 115.924 1.636 0.011 0.014 0.300 N1 C4 #11 H4 40 22 5 0 116.533 3.678 0.007 0.019 0.300 H4 C4 #11 N1 5 22 40 0 116.533 3.678 0.001 0.001 0.100 C3 C4 #11 C6 22 22 3 0 121.216 1.964 0.009 0.013 0.300 C6 C4 #11 C3 3 22 22 0 121.216 1.964 0.011 0.017 0.300 C3 C4 #11 H4 22 22 5 0 116.579 -1.296 0.009 -0.003 0.108 H4 C4 #11 C3 5 22 22 0 116.579 -1.296 0.001 -0.001 0.181 C6 C4 #11 H4 3 22 5 0 115.750 -0.988 0.011 -0.008 0.300 H4 C4 #11 C6 5 22 3 0 115.750 -0.988 0.001 0.000 0.100 C1 C5 #12 H15 3 1 5 0 110.614 2.229 0.013 0.011 0.157 H15 C5 #12 C1 5 1 3 0 110.614 2.229 0.001 0.000 0.115 C1 C5 #12 H25 3 1 5 0 109.155 0.770 0.013 0.004 0.157 H25 C5 #12 C1 5 1 3 0 109.155 0.770 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 0 109.211 0.375 0.001 0.000 0.115 H25 C5 #12 H15 5 1 5 0 109.211 0.375 0.000 0.000 0.115 H15 C5 #12 H35 5 1 5 0 107.728 -1.108 0.001 0.000 0.115 H35 C5 #12 H15 5 1 5 0 107.728 -1.108 0.000 0.000 0.115 H25 C5 #12 H35 5 1 5 0 109.413 0.577 0.000 0.000 0.115 H35 C5 #12 H25 5 1 5 0 109.413 0.577 0.000 0.000 0.115 O1 C6 #13 N4 7 3 10 0 123.344 -3.808 0.000 -0.001 0.771 N4 C6 #13 O1 10 3 7 0 123.344 -3.808 -0.007 0.023 0.353 O1 C6 #13 C4 7 3 22 0 121.590 -0.261 0.000 0.000 0.300 C4 C6 #13 O1 22 3 7 0 121.590 -0.261 0.011 -0.002 0.300 N4 C6 #13 C4 10 3 22 0 115.041 1.390 -0.007 -0.007 0.300 C4 C6 #13 N4 22 3 10 0 115.041 1.390 0.011 0.012 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5316 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -56.854 2.126 0.030 C2 N1 C4 C3 #10 3 40 22 22 53.829 1.906 0.030 C3 N1 C4 C2 #9 22 40 22 3 -52.550 1.816 0.030 C6 N4 H14 H24 #17 3 10 28 28 1.808 0.001 0.015 C6 N4 H24 H14 #16 3 10 28 28 -1.842 0.001 0.015 H14 N4 H24 C6 #13 28 10 28 3 1.818 0.001 0.015 N2 C1 C2 C5 #12 9 3 3 1 -0.665 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 -0.660 0.001 0.130 N1 C2 N3 C1 #8 40 3 9 3 -2.286 0.015 0.130 N1 C2 C1 N3 #6 40 3 3 9 1.976 0.011 0.130 N3 C2 C1 N1 #4 9 3 3 40 -1.940 0.011 0.130 O1 C6 N4 C4 #11 7 3 10 22 -1.611 0.007 0.130 O1 C6 C4 N4 #7 7 3 22 10 1.580 0.007 0.130 N4 C6 C4 O1 #1 10 3 22 7 -1.485 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 5.9124 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -2.077 0.834 1.168 4.857 -0.341 O1 C6 #13 N4 #7 H24 7 3 10 28 0 -179.967 0.000 1.168 4.857 -0.341 O1 C6 #13 C4 #11 N1 7 3 22 40 0 130.959 0.596 0.000 0.400 0.400 O1 C6 #13 C4 #11 C3 7 3 22 22 0 63.594 0.324 0.000 0.400 0.400 O1 C6 #13 C4 #11 H4 7 3 22 5 0 -87.235 0.570 0.000 0.400 0.400 O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.330 0.001 0.000 16.000 0.000 O2 N3 #6 C2 #9 C1 6 9 3 3 0 -177.163 0.039 0.000 16.000 0.000 O3 N2 #5 C1 #8 C2 6 9 3 3 0 -178.982 0.005 0.000 16.000 0.000 O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.199 0.000 0.000 16.000 0.000 N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.872 0.267 0.000 0.600 0.000 N1 C2 #9 C1 #8 C5 40 3 3 1 1 138.873 0.260 0.000 0.600 0.000 N1 C3 #10 C4 #11 C6 40 22 22 3 0 103.186 0.193 0.000 0.000 0.236 N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.213 0.207 0.000 0.000 0.236 N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.449 0.199 0.000 0.000 0.236 N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.289 0.184 0.000 0.000 0.236 N1 C4 #11 C6 #13 N4 40 22 3 10 0 -50.785 0.000 0.000 0.000 0.000 N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.961 0.290 0.000 0.600 0.000 N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.564 0.138 0.000 0.400 0.300 N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.249 0.474 0.000 0.400 0.300 N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.236 0.240 0.000 0.400 0.300 N3 C2 #9 N1 #4 C3 9 3 40 22 0 53.050 2.491 0.000 3.900 0.000 N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.314 2.467 0.000 3.900 0.000 N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.295 0.282 0.000 0.600 0.000 N4 C6 #13 C4 #11 C3 10 3 22 22 0 -118.150 0.000 0.000 0.000 0.000 N4 C6 #13 C4 #11 H4 10 3 22 5 0 91.021 0.000 0.000 0.000 0.000 C1 N2 #5 O3 #3 H3 3 9 6 21 0 172.556 0.060 0.000 3.600 0.000 C1 C2 #9 N1 #4 C3 3 3 40 22 2 -129.503 2.143 0.000 3.600 0.000 C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.239 2.430 0.000 3.600 0.000 C2 N1 #4 C3 #10 C4 3 40 22 22 0 108.811 0.272 0.000 0.000 0.297 C2 N1 #4 C3 #10 H13 3 40 22 5 0 -0.658 0.297 0.000 0.000 0.297 C2 N1 #4 C3 #10 H23 3 40 22 5 0 -140.131 0.222 0.000 0.000 0.297 C2 N1 #4 C4 #11 C3 3 40 22 22 0 -114.127 0.290 0.000 0.000 0.297 C2 N1 #4 C4 #11 C6 3 40 22 3 0 133.667 0.261 0.000 0.000 0.297 C2 N1 #4 C4 #11 H4 3 40 22 5 0 -7.835 0.285 0.000 0.000 0.297 C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.738 0.043 0.000 3.600 0.000 C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.248 0.311 0.000 0.000 0.446 C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.939 0.313 0.000 0.000 0.446 C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.576 0.318 0.000 0.000 0.446 C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.206 0.285 0.000 0.000 0.297 C3 N1 #4 C4 #11 H4 22 40 22 5 0 106.292 0.260 0.000 0.000 0.297 C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.469 0.275 0.000 0.000 0.297 C4 N1 #4 C3 #10 H23 22 40 22 5 0 111.057 0.281 0.000 0.000 0.297 C4 C6 #13 N4 #7 H14 22 3 10 28 0 179.701 0.000 0.000 6.000 0.000 C4 C6 #13 N4 #7 H24 22 3 10 28 0 1.811 0.006 0.000 6.000 0.000 C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.365 0.103 0.000 0.000 0.236 C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.898 0.235 0.000 0.000 0.236 H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.764 0.235 0.000 0.000 0.236 H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.498 0.103 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 19.0909 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.253 11.274 30.415 -19.141 27.075 14.904 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.496 -0.057 0.151 -0.209 15.533 3.717 0.070 N1 #4 O2 #2 2.704 1.756 2.919 -1.162 11.824 3.742 0.071 N1 #4 O3 #3 4.230 -0.049 0.014 -0.064 10.144 3.742 0.071 N2 #5 N1 #4 2.883 1.107 2.028 -0.921 16.899 3.841 0.072 N3 #6 N2 #5 3.444 -0.031 0.238 -0.269 18.760 3.789 0.072 N4 #7 O3 #3 3.983 -0.063 0.032 -0.095 22.198 3.742 0.071 N4 #7 N1 #4 2.908 1.171 2.119 -0.948 26.131 3.890 0.072 N4 #7 N2 #5 3.118 0.329 0.886 -0.557 43.019 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 3.775 -0.065 0.119 -0.184 -27.018 3.938 0.070 C2 #9 O3 #3 3.666 -0.064 0.106 -0.170 -11.294 3.799 0.067 C2 #9 N4 #7 3.822 -0.068 0.102 -0.169 -34.304 3.938 0.070 C3 #10 O1 #1 3.154 0.164 0.586 -0.423 1.373 3.776 0.066 C3 #10 O2 #2 2.930 0.713 1.436 -0.724 1.164 3.799 0.067 C3 #10 N2 #5 4.232 -0.056 0.023 -0.080 1.233 3.892 0.069 C3 #10 N3 #6 3.165 0.304 0.832 -0.528 1.232 3.892 0.069 C3 #10 N4 #7 3.566 -0.025 0.241 -0.266 1.708 3.938 0.070 C3 #10 C1 #8 3.696 -0.047 0.174 -0.221 -0.802 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 3.317 0.099 0.490 -0.390 -3.491 3.892 0.069 C4 #11 N3 #6 3.576 -0.040 0.199 -0.239 -2.431 3.892 0.069 C4 #11 C1 #8 3.048 0.806 1.575 -0.769 2.158 3.984 0.068 C5 #12 O2 #2 4.261 -0.047 0.014 -0.061 -1.584 3.771 0.068 C5 #12 O3 #3 2.687 1.972 3.186 -1.213 -1.871 3.771 0.068 C5 #12 N1 #4 3.719 -0.062 0.133 -0.195 -1.564 3.914 0.070 C5 #12 N3 #6 2.902 1.069 1.957 -0.888 -2.640 3.867 0.069 C5 #12 C4 #11 4.079 -0.065 0.046 -0.112 0.338 3.961 0.068 C6 #13 N2 #5 3.734 -0.064 0.117 -0.181 -28.360 3.892 0.069 C6 #13 C1 #8 3.954 -0.068 0.075 -0.142 20.325 3.984 0.068 C6 #13 C2 #9 3.636 -0.033 0.213 -0.246 21.285 3.984 0.068 H2 #14 C2 #9 3.007 -0.016 0.104 -0.120 16.292 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 2.530 -0.018 0.012 -0.030 -20.360 2.443 0.019 H14 #16 C4 #11 3.327 -0.033 0.029 -0.062 1.883 3.299 0.033 H24 #17 N1 #4 2.657 -0.017 0.013 -0.030 -17.611 2.602 0.017 H24 #17 N2 #5 2.172 0.029 0.132 -0.103 -28.362 2.561 0.018 H24 #17 C1 #8 2.996 -0.014 0.109 -0.123 15.691 3.299 0.033 H24 #17 C2 #9 3.262 -0.033 0.038 -0.071 18.550 3.299 0.033 H24 #17 C4 #11 2.555 0.327 0.670 -0.344 2.441 3.299 0.033 H13 #18 O2 #2 2.625 0.262 0.589 -0.327 -4.184 3.325 0.035 H13 #18 N3 #6 2.988 0.038 0.209 -0.171 -5.607 3.489 0.031 H13 #18 C2 #9 2.681 0.527 0.920 -0.392 4.560 3.633 0.027 H13 #18 C6 #13 3.522 -0.026 0.041 -0.067 4.393 3.633 0.027 H23 #19 O1 #1 3.102 -0.031 0.073 -0.104 -6.006 3.280 0.036 H23 #19 O2 #2 3.395 -0.035 0.027 -0.062 -3.248 3.325 0.035 H23 #19 N4 #7 3.781 -0.026 0.014 -0.040 -6.935 3.563 0.030 H23 #19 C2 #9 3.322 -0.014 0.084 -0.098 3.693 3.633 0.027 H23 #19 C6 #13 2.815 0.271 0.558 -0.287 5.476 3.633 0.027 H4 #20 O1 #1 2.938 -0.006 0.143 -0.148 -4.752 3.280 0.036 H4 #20 N2 #5 3.337 -0.029 0.055 -0.083 -5.030 3.489 0.031 H4 #20 N3 #6 3.692 -0.028 0.015 -0.043 -4.552 3.489 0.031 H4 #20 N4 #7 2.981 0.072 0.261 -0.190 -6.574 3.563 0.030 H4 #20 C1 #8 2.884 0.187 0.432 -0.246 4.403 3.633 0.027 H4 #20 C2 #9 2.646 0.617 1.043 -0.426 4.618 3.633 0.027 H4 #20 C5 #12 3.559 -0.028 0.032 -0.060 0.561 3.599 0.028 H4 #20 H13 #18 2.510 0.040 0.168 -0.129 0.973 2.970 0.022 H4 #20 H23 #19 3.129 -0.020 0.011 -0.031 0.783 2.970 0.022 H15 #21 N1 #4 3.755 -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 -0.328 0.000 3.489 0.031 H15 #21 C2 #9 2.642 0.630 1.060 -0.431 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 0.235 -0.183 0.000 3.489 0.031 H25 #22 N3 #6 3.128 -0.006 0.121 -0.127 0.000 3.489 0.031 H25 #22 C2 #9 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H35 #23 O3 #3 2.459 0.659 1.157 -0.498 0.000 3.325 0.035 H35 #23 N2 #5 2.743 0.247 0.544 -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: CUDPOG : 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 9909908391 MOL halgren O E = 39.0577 G = 7.94E-07 MMFF94S 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) 39.05770 Bond Stretching 2.96790 Angle Bending 15.78610 Out-of-Plane Bending 0.12363 Stretch-Bend 0.29728 Bond Torsion Rotatable Bonds 5.39370 Ring Bonds 3.79111 Total Torsion 9.18481 Nonbonded vdW Repulsion 58.13618 vdW Attraction -31.07599 Net vdW 27.06020 Electrostatic -16.36222 RMS gradient = 3.04E-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 ---------------------------------------------------------------------------------------- S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735 N1 #2 C2 #5 10 3 0 1.397 1.369 0.028 0.305 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 0.356 5.482 N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.071 7.256 N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.154 6.273 N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.218 4.763 C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.166 4.258 C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.242 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 1.097 1.093 0.004 0.004 4.766 C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.002 4.766 C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.320 5.573 C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.299 5.573 C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.272 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 0.077 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 1.388 1.374 0.014 0.082 5.573 C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.002 5.306 C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.286 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 1.081 1.084 -0.003 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.9679 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 105.061 119.600 -14.539 4.190 0.821 C2 N1 #2 C8 3 10 37 0 129.445 118.596 10.849 2.440 1.023 C5 N1 #2 C8 1 10 37 0 125.421 116.332 9.089 1.761 1.038 N4 N3 #3 C2 9 9 3 1 109.981 108.355 1.626 0.080 1.390 N3 N4 #4 C5 9 9 1 0 110.563 110.005 0.558 0.009 1.306 S1 C2 #5 N1 16 3 10 0 128.414 123.150 5.264 0.588 1.005 S1 C2 #5 N3 16 3 9 1 121.750 127.665 -5.915 0.747 0.936 N1 C2 #5 N3 10 3 9 1 109.727 116.608 -6.881 1.255 1.154 N1 C5 #6 N4 10 1 9 0 103.073 110.720 -7.647 1.632 1.209 N1 C5 #6 C6 10 1 1 0 114.656 109.960 4.696 0.491 1.050 N1 C5 #6 C7 10 1 1 0 114.344 109.960 4.384 0.429 1.050 N4 C5 #6 C6 9 1 1 0 106.311 108.194 -1.883 0.089 1.136 N4 C5 #6 C7 9 1 1 0 105.002 108.194 -3.192 0.259 1.136 C6 C5 #6 C7 1 1 1 0 112.161 109.608 2.553 0.119 0.851 C5 C6 #7 H71 1 1 5 0 110.904 110.549 0.355 0.002 0.636 C5 C6 #7 H72 1 1 5 0 111.026 110.549 0.477 0.003 0.636 C5 C6 #7 H73 1 1 5 0 112.410 110.549 1.861 0.048 0.636 H71 C6 #7 H72 5 1 5 0 107.256 108.836 -1.580 0.029 0.516 H71 C6 #7 H73 5 1 5 0 107.329 108.836 -1.507 0.026 0.516 H72 C6 #7 H73 5 1 5 0 107.683 108.836 -1.153 0.015 0.516 C5 C7 #8 H61 1 1 5 0 110.697 110.549 0.148 0.000 0.636 C5 C7 #8 H62 1 1 5 0 111.145 110.549 0.596 0.005 0.636 C5 C7 #8 H63 1 1 5 0 113.204 110.549 2.655 0.096 0.636 H61 C7 #8 H62 5 1 5 0 107.168 108.836 -1.668 0.032 0.516 H61 C7 #8 H63 5 1 5 0 106.855 108.836 -1.981 0.045 0.516 H62 C7 #8 H63 5 1 5 0 107.479 108.836 -1.357 0.021 0.516 N1 C8 #9 C9 10 37 37 0 121.338 117.918 3.420 0.257 1.025 N1 C8 #9 C13 10 37 37 0 121.840 117.918 3.922 0.336 1.025 C9 C8 #9 C13 37 37 37 0 116.754 119.977 -3.223 0.156 0.669 C8 C9 #10 C10 37 37 37 0 121.801 119.977 1.824 0.048 0.669 C8 C9 #10 H9 37 37 5 0 121.658 120.571 1.087 0.014 0.563 C10 C9 #10 H9 37 37 5 0 116.471 120.571 -4.100 0.213 0.563 C9 C10 #11 C11 37 37 37 0 120.182 119.977 0.205 0.001 0.669 C9 C10 #11 H10 37 37 5 0 119.725 120.571 -0.846 0.009 0.563 C11 C10 #11 H10 37 37 5 0 120.089 120.571 -0.482 0.003 0.563 C10 C11 #12 C12 37 37 37 0 119.264 119.977 -0.713 0.008 0.669 C10 C11 #12 H11 37 37 5 0 120.314 120.571 -0.257 0.001 0.563 C12 C11 #12 H11 37 37 5 0 120.420 120.571 -0.151 0.000 0.563 C11 C12 #13 C13 37 37 37 0 120.270 119.977 0.293 0.001 0.669 C11 C12 #13 H12 37 37 5 0 119.862 120.571 -0.709 0.006 0.563 C13 C12 #13 H12 37 37 5 0 119.868 120.571 -0.703 0.006 0.563 C8 C13 #14 C12 37 37 37 0 121.695 119.977 1.718 0.043 0.669 C8 C13 #14 H13 37 37 5 0 122.092 120.571 1.521 0.028 0.563 C12 C13 #14 H13 37 37 5 0 116.197 120.571 -4.374 0.243 0.563 TOTAL ANGLE STRAIN ENERGY = 15.7861 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 105.061 -14.539 0.028 -0.344 0.340 C5 N1 #2 C2 1 10 3 0 105.061 -14.539 0.004 0.003 -0.021 C2 N1 #2 C8 3 10 37 0 129.445 10.849 0.028 0.226 0.300 C8 N1 #2 C2 37 10 3 0 129.445 10.849 0.031 0.253 0.300 C5 N1 #2 C8 1 10 37 0 125.421 9.089 0.004 0.028 0.300 C8 N1 #2 C5 37 10 1 0 125.421 9.089 0.031 0.212 0.300 N4 N3 #3 C2 9 9 3 1 109.981 1.626 0.012 0.014 0.300 C2 N3 #3 N4 3 9 9 1 109.981 1.626 0.019 0.023 0.300 N3 N4 #4 C5 9 9 1 0 110.563 0.558 0.012 0.005 0.300 C5 N4 #4 N3 1 9 9 0 110.563 0.558 0.026 0.011 0.300 S1 C2 #5 N1 16 3 10 0 128.414 5.264 0.016 0.105 0.500 N1 C2 #5 S1 10 3 16 0 128.414 5.264 0.028 0.110 0.300 S1 C2 #5 N3 16 3 9 1 121.750 -5.915 0.016 -0.118 0.500 N3 C2 #5 S1 9 3 16 1 121.750 -5.915 0.019 -0.084 0.300 N1 C2 #5 N3 10 3 9 1 109.727 -6.881 0.028 -0.144 0.300 N3 C2 #5 N1 9 3 10 1 109.727 -6.881 0.019 -0.097 0.300 N1 C5 #6 N4 10 1 9 0 103.073 -7.647 0.004 -0.024 0.300 N4 C5 #6 N1 9 1 10 0 103.073 -7.647 0.026 -0.149 0.300 N1 C5 #6 C6 10 1 1 0 114.656 4.696 0.004 0.017 0.338 C6 C5 #6 N1 1 1 10 0 114.656 4.696 0.024 0.053 0.187 N1 C5 #6 C7 10 1 1 0 114.344 4.384 0.004 0.015 0.338 C7 C5 #6 N1 1 1 10 0 114.344 4.384 0.029 0.060 0.187 N4 C5 #6 C6 9 1 1 0 106.311 -1.883 0.026 -0.037 0.300 C6 C5 #6 N4 1 1 9 0 106.311 -1.883 0.024 -0.034 0.300 N4 C5 #6 C7 9 1 1 0 105.002 -3.192 0.026 -0.062 0.300 C7 C5 #6 N4 1 1 9 0 105.002 -3.192 0.029 -0.070 0.300 C6 C5 #6 C7 1 1 1 0 112.161 2.553 0.024 0.031 0.206 C7 C5 #6 C6 1 1 1 0 112.161 2.553 0.029 0.038 0.206 C5 C6 #7 H71 1 1 5 0 110.904 0.355 0.024 0.005 0.227 H71 C6 #7 C5 5 1 1 0 110.904 0.355 0.003 0.000 0.070 C5 C6 #7 H72 1 1 5 0 111.026 0.477 0.024 0.006 0.227 H72 C6 #7 C5 5 1 1 0 111.026 0.477 0.003 0.000 0.070 C5 C6 #7 H73 1 1 5 0 112.410 1.861 0.024 0.025 0.227 H73 C6 #7 C5 5 1 1 0 112.410 1.861 0.000 0.000 0.070 H71 C6 #7 H72 5 1 5 0 107.256 -1.580 0.003 -0.002 0.115 H72 C6 #7 H71 5 1 5 0 107.256 -1.580 0.003 -0.002 0.115 H71 C6 #7 H73 5 1 5 0 107.329 -1.507 0.003 -0.001 0.115 H73 C6 #7 H71 5 1 5 0 107.329 -1.507 0.000 0.000 0.115 H72 C6 #7 H73 5 1 5 0 107.683 -1.153 0.003 -0.001 0.115 H73 C6 #7 H72 5 1 5 0 107.683 -1.153 0.000 0.000 0.115 C5 C7 #8 H61 1 1 5 0 110.697 0.148 0.029 0.002 0.227 H61 C7 #8 C5 5 1 1 0 110.697 0.148 0.004 0.000 0.070 C5 C7 #8 H62 1 1 5 0 111.145 0.596 0.029 0.010 0.227 H62 C7 #8 C5 5 1 1 0 111.145 0.596 0.004 0.000 0.070 C5 C7 #8 H63 1 1 5 0 113.204 2.655 0.029 0.044 0.227 H63 C7 #8 C5 5 1 1 0 113.204 2.655 -0.002 -0.001 0.070 H61 C7 #8 H62 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115 H62 C7 #8 H61 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115 H61 C7 #8 H63 5 1 5 0 106.855 -1.981 0.004 -0.002 0.115 H63 C7 #8 H61 5 1 5 0 106.855 -1.981 -0.002 0.001 0.115 H62 C7 #8 H63 5 1 5 0 107.479 -1.357 0.004 -0.001 0.115 H63 C7 #8 H62 5 1 5 0 107.479 -1.357 -0.002 0.001 0.115 N1 C8 #9 C9 10 37 37 0 121.338 3.420 0.031 0.080 0.300 C9 C8 #9 N1 37 37 10 0 121.338 3.420 0.029 0.075 0.300 N1 C8 #9 C13 10 37 37 0 121.840 3.922 0.031 0.092 0.300 C13 C8 #9 N1 37 37 10 0 121.840 3.922 0.028 0.083 0.300 C9 C8 #9 C13 37 37 37 0 116.754 -3.223 0.029 0.097 -0.411 C13 C8 #9 C9 37 37 37 0 116.754 -3.223 0.028 0.093 -0.411 C8 C9 #10 C10 37 37 37 0 121.801 1.824 0.029 -0.055 -0.411 C10 C9 #10 C8 37 37 37 0 121.801 1.824 0.027 -0.050 -0.411 C8 C9 #10 H9 37 37 5 0 121.658 1.087 0.029 0.020 0.250 H9 C9 #10 C8 5 37 37 0 121.658 1.087 0.001 0.001 0.279 C10 C9 #10 H9 37 37 5 0 116.471 -4.100 0.027 -0.069 0.250 H9 C9 #10 C10 5 37 37 0 116.471 -4.100 0.001 -0.004 0.279 C9 C10 #11 C11 37 37 37 0 120.182 0.205 0.027 -0.006 -0.411 C11 C10 #11 C9 37 37 37 0 120.182 0.205 0.014 -0.003 -0.411 C9 C10 #11 H10 37 37 5 0 119.725 -0.846 0.027 -0.014 0.250 H10 C10 #11 C9 5 37 37 0 119.725 -0.846 0.003 -0.002 0.279 C11 C10 #11 H10 37 37 5 0 120.089 -0.482 0.014 -0.004 0.250 H10 C10 #11 C11 5 37 37 0 120.089 -0.482 0.003 -0.001 0.279 C10 C11 #12 C12 37 37 37 0 119.264 -0.713 0.014 0.010 -0.411 C12 C11 #12 C10 37 37 37 0 119.264 -0.713 0.014 0.011 -0.411 C10 C11 #12 H11 37 37 5 0 120.314 -0.257 0.014 -0.002 0.250 H11 C11 #12 C10 5 37 37 0 120.314 -0.257 0.003 0.000 0.279 C12 C11 #12 H11 37 37 5 0 120.420 -0.151 0.014 -0.001 0.250 H11 C11 #12 C12 5 37 37 0 120.420 -0.151 0.003 0.000 0.279 C11 C12 #13 C13 37 37 37 0 120.270 0.293 0.014 -0.004 -0.411 C13 C12 #13 C11 37 37 37 0 120.270 0.293 0.027 -0.008 -0.411 C11 C12 #13 H12 37 37 5 0 119.862 -0.709 0.014 -0.006 0.250 H12 C12 #13 C11 5 37 37 0 119.862 -0.709 0.003 -0.002 0.279 C13 C12 #13 H12 37 37 5 0 119.868 -0.703 0.027 -0.012 0.250 H12 C12 #13 C13 5 37 37 0 119.868 -0.703 0.003 -0.002 0.279 C8 C13 #14 C12 37 37 37 0 121.695 1.718 0.028 -0.050 -0.411 C12 C13 #14 C8 37 37 37 0 121.695 1.718 0.027 -0.049 -0.411 C8 C13 #14 H13 37 37 5 0 122.092 1.521 0.028 0.027 0.250 H13 C13 #14 C8 5 37 37 0 122.092 1.521 -0.003 -0.003 0.279 C12 C13 #14 H13 37 37 5 0 116.197 -4.374 0.027 -0.075 0.250 H13 C13 #14 C12 5 37 37 0 116.197 -4.374 -0.003 0.008 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2973 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.329 0.002 0.015 C2 N1 C8 C5 #6 3 10 37 1 2.912 0.003 0.015 C5 N1 C8 C2 #5 1 10 37 3 -2.760 0.003 0.015 S1 C2 N1 N3 #3 16 3 10 9 -3.567 0.036 0.130 S1 C2 N3 N1 #2 16 3 9 10 3.287 0.031 0.130 N1 C2 N3 S1 #1 10 3 9 16 -2.969 0.025 0.130 N1 C8 C9 C13 #14 10 37 37 37 2.621 0.005 0.035 N1 C8 C13 C9 #10 10 37 37 37 -2.635 0.005 0.035 C9 C8 C13 N1 #2 37 37 37 10 2.507 0.005 0.035 C8 C9 C10 H9 #15 37 37 37 5 -2.687 0.002 0.015 C8 C9 H9 C10 #11 37 37 5 37 2.683 0.002 0.015 C10 C9 H9 C8 #9 37 37 5 37 -2.551 0.002 0.015 C9 C10 C11 H10 #16 37 37 37 5 -0.580 0.000 0.015 C9 C10 H10 C11 #12 37 37 5 37 0.577 0.000 0.015 C11 C10 H10 C9 #10 37 37 5 37 -0.579 0.000 0.015 C10 C11 C12 H11 #17 37 37 37 5 -0.459 0.000 0.015 C10 C11 H11 C12 #13 37 37 5 37 0.464 0.000 0.015 C12 C11 H11 C10 #11 37 37 5 37 -0.465 0.000 0.015 C11 C12 C13 H12 #18 37 37 37 5 0.137 0.000 0.015 C11 C12 H12 C13 #14 37 37 5 37 -0.137 0.000 0.015 C13 C12 H12 C11 #12 37 37 5 37 0.137 0.000 0.015 C8 C13 C12 H13 #19 37 37 37 5 -1.258 0.001 0.015 C8 C13 H13 C12 #13 37 37 5 37 1.264 0.001 0.015 C12 C13 H13 C8 #9 37 37 5 37 -1.193 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1236 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 164.979 0.403 0.000 6.000 0.000 S1 C2 #5 N1 #2 C8 16 3 10 37 0 -18.037 0.575 0.000 6.000 0.000 S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.433 0.040 0.000 1.800 0.000 N1 C2 #5 N3 #3 N4 10 3 9 9 1 5.075 0.014 0.000 1.800 0.000 N1 C5 #6 N4 #4 N3 10 1 9 9 5 -10.047 0.000 0.000 0.000 0.000 N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.843 0.035 0.000 0.000 0.418 N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.699 0.030 0.000 0.000 0.418 N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.999 0.034 0.000 0.000 0.418 N1 C5 #6 C7 #8 H61 10 1 1 5 0 165.845 0.055 0.000 0.000 0.418 N1 C5 #6 C7 #8 H62 10 1 1 5 0 46.869 0.047 0.000 0.000 0.418 N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.207 0.055 0.000 0.000 0.418 N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.033 0.002 0.000 7.000 0.000 N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.191 0.010 0.000 7.000 0.000 N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.072 0.002 0.000 7.000 0.000 N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.414 0.012 0.000 7.000 0.000 N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.991 0.000 0.000 0.000 0.000 N3 N4 #4 C5 #6 C7 9 9 1 1 0 109.975 0.000 0.000 0.000 0.000 N3 C2 #5 N1 #2 C5 9 3 10 1 2 -11.231 0.228 0.000 6.000 0.000 N3 C2 #5 N1 #2 C8 9 3 10 37 2 165.754 0.363 0.000 6.000 0.000 N4 C5 #6 N1 #2 C2 9 1 10 3 5 12.264 0.000 0.000 0.000 0.000 N4 C5 #6 N1 #2 C8 9 1 10 37 0 -164.878 0.045 0.000 0.000 0.300 N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.660 0.004 0.000 0.000 0.300 N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.483 0.002 0.000 0.000 0.300 N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.819 0.004 0.000 0.000 0.300 N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.618 0.008 0.000 0.000 0.300 N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.358 0.006 0.000 0.000 0.300 N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.565 0.008 0.000 0.000 0.300 C2 N1 #2 C5 #6 C6 3 10 1 1 0 127.342 0.980 -0.884 0.578 0.818 C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.110 0.833 -0.884 0.578 0.818 C2 N1 #2 C8 #9 C9 3 10 37 37 0 -27.072 1.243 0.000 6.000 0.000 C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.014 0.992 0.000 6.000 0.000 C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.368 0.041 0.000 12.000 0.000 C5 N1 #2 C8 #9 C9 1 10 37 37 0 149.354 1.559 0.000 6.000 0.000 C5 N1 #2 C8 #9 C13 1 10 37 37 0 -27.561 1.284 0.000 6.000 0.000 C6 C5 #6 N1 #2 C8 1 1 10 37 0 -49.800 0.021 0.000 0.000 0.300 C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.413 -0.013 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.611 0.000 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.534 0.028 0.639 -0.630 0.264 C7 C5 #6 N1 #2 C8 1 1 10 37 0 81.748 0.087 0.000 0.000 0.300 C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.570 0.028 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.714 0.000 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.589 -0.015 0.639 -0.630 0.264 C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.708 0.001 0.000 7.000 0.000 C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.960 0.000 0.000 7.000 0.000 C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.821 0.001 0.000 7.000 0.000 C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.021 0.002 0.000 7.000 0.000 C9 C8 #9 C13 #14 C12 37 37 37 37 0 2.023 0.009 0.000 7.000 0.000 C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.463 0.001 0.000 7.000 0.000 C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.585 0.001 0.000 7.000 0.000 C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.968 0.008 0.000 7.000 0.000 C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.530 0.001 0.000 7.000 0.000 C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.628 0.000 0.000 7.000 0.000 C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.290 0.029 0.000 7.000 0.000 C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.419 0.001 0.000 7.000 0.000 C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.745 0.003 0.000 7.000 0.000 C13 C8 #9 C9 #10 H9 37 37 37 5 0 174.874 0.056 0.000 7.000 0.000 C13 C12 #13 C11 #12 H11 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 H9 C9 #10 C10 #11 H10 5 37 37 5 0 3.042 0.020 0.000 7.000 0.000 H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.723 0.001 0.000 7.000 0.000 H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000 H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.423 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.1848 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.092 27.060 58.136 -31.076 -16.362 5.394 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 S1 #1 3.747 0.092 0.675 -0.582 6.132 4.330 0.114 C5 #6 S1 #1 3.890 -0.001 0.505 -0.506 -13.117 4.372 0.118 C6 #7 S1 #1 5.087 -0.071 0.016 -0.087 0.000 4.372 0.118 C6 #7 N3 #3 3.369 0.040 0.379 -0.340 0.000 3.867 0.069 C6 #7 C2 #5 3.464 0.031 0.356 -0.325 0.000 3.961 0.068 C7 #8 S1 #1 4.673 -0.103 0.050 -0.153 0.000 4.372 0.118 C7 #8 N3 #3 3.189 0.231 0.716 -0.485 0.000 3.867 0.069 C7 #8 C2 #5 3.232 0.281 0.789 -0.508 0.000 3.961 0.068 C8 #9 S1 #1 3.375 1.760 3.312 -1.552 -3.233 4.459 0.128 C8 #9 N3 #3 3.654 -0.030 0.215 -0.245 -1.660 4.015 0.066 C8 #9 N4 #4 3.668 -0.033 0.206 -0.239 -1.928 4.015 0.066 C8 #9 C6 #7 3.105 0.836 1.610 -0.774 0.000 4.075 0.067 C8 #9 C7 #8 3.355 0.230 0.700 -0.471 0.000 4.075 0.067 C9 #10 S1 #1 3.319 2.194 3.921 -1.727 5.618 4.459 0.128 C9 #10 N3 #3 4.341 -0.055 0.024 -0.080 2.394 4.015 0.066 C9 #10 N4 #4 4.639 -0.041 0.010 -0.051 2.613 4.015 0.066 C9 #10 C2 #5 3.092 0.955 1.782 -0.827 -7.741 4.095 0.067 C9 #10 C5 #6 3.765 -0.043 0.180 -0.223 -5.348 4.075 0.067 C9 #10 C6 #7 4.201 -0.064 0.045 -0.109 0.000 4.075 0.067 C10 #11 S1 #1 4.549 -0.125 0.099 -0.224 4.116 4.459 0.128 C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.682 4.055 0.068 C10 #11 C2 #5 4.480 -0.053 0.021 -0.074 -7.158 4.095 0.067 C11 #12 N1 #2 4.264 -0.062 0.036 -0.098 5.509 4.055 0.068 C11 #12 C8 #9 2.838 3.404 5.084 -1.680 -1.513 4.193 0.068 C12 #13 N1 #2 3.760 -0.047 0.176 -0.222 4.679 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 4.494 -0.051 0.019 -0.070 0.000 4.075 0.067 C12 #13 C9 #10 2.771 4.299 6.254 -1.955 1.986 4.193 0.068 C13 #14 S1 #1 4.666 -0.119 0.071 -0.190 4.014 4.459 0.128 C13 #14 N4 #4 4.450 -0.050 0.017 -0.068 2.723 4.015 0.066 C13 #14 C2 #5 3.775 -0.042 0.186 -0.228 -6.358 4.095 0.067 C13 #14 C5 #6 3.053 1.052 1.915 -0.863 -6.575 4.075 0.067 C13 #14 C6 #7 3.303 0.312 0.832 -0.520 0.000 4.075 0.067 C13 #14 C7 #8 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 C13 #14 C10 #11 2.773 4.264 6.208 -1.944 1.985 4.193 0.068 H9 #15 S1 #1 2.770 2.238 3.282 -1.044 -6.713 4.159 0.038 H9 #15 N1 #2 2.731 0.345 0.679 -0.333 -6.410 3.563 0.030 H9 #15 C2 #5 2.870 0.202 0.456 -0.254 11.107 3.633 0.027 H9 #15 C11 #12 3.373 0.000 0.105 -0.106 -1.637 3.793 0.025 H9 #15 C12 #13 3.853 -0.024 0.020 -0.044 -1.914 3.793 0.025 H9 #15 C13 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H10 #16 C8 #9 3.427 -0.008 0.087 -0.095 1.257 3.793 0.025 H10 #16 C12 #13 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025 H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.911 3.793 0.025 H10 #16 H9 #15 2.424 0.088 0.250 -0.161 2.265 2.970 0.022 H11 #17 C8 #9 3.925 -0.023 0.016 -0.039 1.466 3.793 0.025 H11 #17 C9 #10 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H12 #18 C8 #9 3.427 -0.008 0.087 -0.095 1.257 3.793 0.025 H12 #18 C9 #10 3.858 -0.024 0.020 -0.044 -1.912 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 2.745 0.320 0.642 -0.322 -6.376 3.563 0.030 H13 #19 C5 #6 2.824 0.229 0.499 -0.270 9.464 3.599 0.028 H13 #19 C6 #7 3.030 0.057 0.229 -0.172 0.000 3.599 0.028 H13 #19 C7 #8 2.753 0.334 0.652 -0.318 0.000 3.599 0.028 H13 #19 C9 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H13 #19 C10 #11 3.853 -0.024 0.020 -0.044 -1.914 3.793 0.025 H13 #19 C11 #12 3.370 0.001 0.107 -0.106 -1.639 3.793 0.025 H13 #19 H12 #18 2.421 0.091 0.254 -0.163 2.268 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 3.597 -0.030 0.021 -0.051 0.000 3.489 0.031 H61 #20 N4 #4 2.587 0.562 0.994 -0.432 0.000 3.489 0.031 H61 #20 C6 #7 2.817 0.238 0.514 -0.275 0.000 3.599 0.028 H62 #21 S1 #1 4.258 -0.037 0.028 -0.065 0.000 4.159 0.038 H62 #21 N1 #2 2.704 0.394 0.749 -0.355 0.000 3.563 0.030 H62 #21 N3 #3 3.121 -0.004 0.125 -0.129 0.000 3.489 0.031 H62 #21 N4 #4 2.692 0.329 0.664 -0.335 0.000 3.489 0.031 H62 #21 C2 #5 3.085 0.044 0.203 -0.159 0.000 3.633 0.027 H62 #21 C6 #7 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H62 #21 C8 #9 3.609 -0.022 0.046 -0.068 0.000 3.793 0.025 H62 #21 C13 #14 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025 H63 #22 N1 #2 2.927 0.108 0.321 -0.213 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 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H63 #22 C8 #9 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H63 #22 C13 #14 2.914 0.275 0.546 -0.271 0.000 3.793 0.025 H63 #22 H13 #19 2.032 0.970 1.469 -0.499 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 2.628 0.458 0.849 -0.391 0.000 3.489 0.031 H71 #23 C7 #8 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H71 #23 H61 #20 2.621 0.004 0.101 -0.097 0.000 2.970 0.022 H72 #24 N1 #2 2.722 0.361 0.701 -0.340 0.000 3.563 0.030 H72 #24 N3 #3 3.414 -0.031 0.041 -0.072 0.000 3.489 0.031 H72 #24 N4 #4 2.694 0.324 0.657 -0.333 0.000 3.489 0.031 H72 #24 C2 #5 3.492 -0.026 0.045 -0.071 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 3.241 0.033 0.169 -0.137 0.000 3.793 0.025 H72 #24 C9 #10 4.025 -0.022 0.011 -0.033 0.000 3.793 0.025 H72 #24 C13 #14 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025 H73 #25 N1 #2 2.894 0.135 0.364 -0.230 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 2.841 0.208 0.469 -0.260 0.000 3.599 0.028 H73 #25 C8 #9 3.013 0.165 0.384 -0.219 0.000 3.793 0.025 H73 #25 C12 #13 3.779 -0.025 0.026 -0.050 0.000 3.793 0.025 H73 #25 C13 #14 2.761 0.556 0.938 -0.383 0.000 3.793 0.025 H73 #25 H13 #19 2.389 0.117 0.294 -0.177 0.000 2.970 0.022 H73 #25 H63 #22 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CUGBEL : 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 9909908391 MOL halgren O E = -6.5567 G = 8.79E-07 MMFF94S 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) -6.55666 Bond Stretching 2.23228 Angle Bending 5.28487 Out-of-Plane Bending 0.02036 Stretch-Bend 0.26107 Bond Torsion Rotatable Bonds 2.40976 Ring Bonds -9.59537 Total Torsion -7.18561 Nonbonded vdW Repulsion 55.42463 vdW Attraction -30.36911 Net vdW 25.05552 Electrostatic -32.22515 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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.133 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 0.534 5.310 C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657 C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.331 4.539 C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.240 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 0.126 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 0.249 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 0.074 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 = 2.2323 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 120.820 120.828 -0.008 0.000 1.003 C2 C1 #1 O11 2 2 6 0 123.721 121.267 2.454 0.145 1.117 N10 C1 #1 O11 10 2 6 0 115.330 115.921 -0.591 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 2 120.871 119.794 1.077 0.022 0.889 C2 C3 #3 C4 2 2 1 1 118.700 116.929 1.771 0.046 0.684 C2 C3 #3 C8 2 2 2 1 120.196 121.550 -1.354 0.030 0.747 C4 C3 #3 C8 1 2 2 0 121.104 122.141 -1.037 0.016 0.672 C3 C4 #4 C5 2 1 1 0 113.792 109.445 4.347 0.296 0.736 C3 C4 #4 H4 2 1 5 0 108.563 110.292 -1.729 0.042 0.632 C3 C4 #4 H41 2 1 5 0 110.602 110.292 0.310 0.001 0.632 C5 C4 #4 H4 1 1 5 0 108.959 110.549 -1.590 0.036 0.636 C5 C4 #4 H41 1 1 5 0 107.400 110.549 -3.149 0.141 0.636 H4 C4 #4 H41 5 1 5 0 107.323 108.836 -1.513 0.026 0.516 C4 C5 #5 C6 1 1 1 0 111.224 109.608 1.616 0.048 0.851 C4 C5 #5 H5 1 1 5 0 109.587 110.549 -0.962 0.013 0.636 C4 C5 #5 H51 1 1 5 0 109.568 110.549 -0.981 0.013 0.636 C6 C5 #5 H5 1 1 5 0 110.110 110.549 -0.439 0.003 0.636 C6 C5 #5 H51 1 1 5 0 109.414 110.549 -1.135 0.018 0.636 H5 C5 #5 H51 5 1 5 0 106.836 108.836 -2.000 0.046 0.516 C5 C6 #6 C7 1 1 1 0 110.868 109.608 1.260 0.029 0.851 C5 C6 #6 H6 1 1 5 0 110.155 110.549 -0.394 0.002 0.636 C5 C6 #6 H61 1 1 5 0 109.458 110.549 -1.091 0.017 0.636 C7 C6 #6 H6 1 1 5 0 109.677 110.549 -0.872 0.011 0.636 C7 C6 #6 H61 1 1 5 0 109.692 110.549 -0.857 0.010 0.636 H6 C6 #6 H61 5 1 5 0 106.908 108.836 -1.928 0.043 0.516 C6 C7 #7 C8 1 1 2 0 112.933 109.445 3.488 0.191 0.736 C6 C7 #7 H7 1 1 5 0 109.326 110.549 -1.223 0.021 0.636 C6 C7 #7 H71 1 1 5 0 108.227 110.549 -2.322 0.076 0.636 C8 C7 #7 H7 2 1 5 0 108.514 110.292 -1.778 0.044 0.632 C8 C7 #7 H71 2 1 5 0 110.506 110.292 0.214 0.001 0.632 H7 C7 #7 H71 5 1 5 0 107.172 108.836 -1.664 0.032 0.516 C3 C8 #8 C7 2 2 1 0 124.080 122.141 1.939 0.055 0.672 C3 C8 #8 C9 2 2 3 1 119.664 111.297 8.367 0.788 0.545 C7 C8 #8 C9 1 2 3 1 116.250 116.104 0.146 0.000 0.698 C8 C9 #9 N10 2 3 10 1 115.812 111.721 4.091 0.371 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 0 121.926 127.152 -5.226 0.563 0.907 C1 N10 #10 C9 2 10 3 0 124.471 120.703 3.768 0.303 1.000 C1 N10 #10 H10 2 10 28 0 119.139 118.553 0.586 0.005 0.638 C9 N10 #10 H10 3 10 28 0 116.368 120.277 -3.909 0.198 0.575 C1 O11 #11 C12 2 6 1 0 111.496 103.614 7.882 1.244 0.967 O11 C12 #12 C13 6 1 1 0 108.063 108.133 -0.070 0.000 0.992 O11 C12 #12 H12 6 1 5 0 110.327 108.577 1.750 0.052 0.781 O11 C12 #12 H121 6 1 5 0 110.193 108.577 1.616 0.044 0.781 C13 C12 #12 H12 1 1 5 0 109.482 110.549 -1.067 0.016 0.636 C13 C12 #12 H121 1 1 5 0 109.522 110.549 -1.027 0.015 0.636 H12 C12 #12 H121 5 1 5 0 109.236 108.836 0.400 0.002 0.516 C12 C13 #13 H13 1 1 5 0 110.611 110.549 0.062 0.000 0.636 C12 C13 #13 H131 1 1 5 0 110.590 110.549 0.041 0.000 0.636 C12 C13 #13 H132 1 1 5 0 110.900 110.549 0.351 0.002 0.636 H13 C13 #13 H131 5 1 5 0 106.938 108.836 -1.898 0.041 0.516 H13 C13 #13 H132 5 1 5 0 108.843 108.836 0.007 0.000 0.516 H131 C13 #13 H132 5 1 5 0 108.849 108.836 0.013 0.000 0.516 C2 C14 #14 N15 2 4 42 1 178.408 180.000 -1.592 0.026 0.474 TOTAL ANGLE STRAIN ENERGY = 5.2849 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 120.820 -0.008 0.014 0.000 0.300 N10 C1 #1 C2 10 2 2 0 120.820 -0.008 0.005 0.000 0.300 C2 C1 #1 O11 2 2 6 0 123.721 2.454 0.014 0.010 0.118 O11 C1 #1 C2 6 2 2 0 123.721 2.454 0.002 0.006 0.576 N10 C1 #1 O11 10 2 6 0 115.330 -0.591 0.005 -0.002 0.300 O11 C1 #1 N10 6 2 10 0 115.330 -0.591 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 -0.063 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 3 120.871 1.077 0.039 0.032 0.300 C14 C2 #2 C3 4 2 2 3 120.871 1.077 0.013 0.010 0.300 C2 C3 #3 C4 2 2 1 2 118.700 1.771 0.039 0.046 0.269 C4 C3 #3 C2 1 2 2 2 118.700 1.771 0.033 0.032 0.222 C2 C3 #3 C8 2 2 2 1 120.196 -1.354 0.039 -0.033 0.250 C8 C3 #3 C2 2 2 2 1 120.196 -1.354 0.019 -0.014 0.219 C4 C3 #3 C8 1 2 2 0 121.104 -1.037 0.033 -0.017 0.203 C8 C3 #3 C4 2 2 1 0 121.104 -1.037 0.019 -0.010 0.207 C3 C4 #4 C5 2 1 1 0 113.792 4.347 0.033 0.071 0.197 C5 C4 #4 C3 1 1 2 0 113.792 4.347 0.024 0.035 0.136 C3 C4 #4 H4 2 1 5 0 108.563 -1.729 0.033 -0.033 0.234 H4 C4 #4 C3 5 1 2 0 108.563 -1.729 0.005 -0.002 0.088 C3 C4 #4 H41 2 1 5 0 110.602 0.310 0.033 0.006 0.234 H41 C4 #4 C3 5 1 2 0 110.602 0.310 0.004 0.000 0.088 C5 C4 #4 H4 1 1 5 0 108.959 -1.590 0.024 -0.022 0.227 H4 C4 #4 C5 5 1 1 0 108.959 -1.590 0.005 -0.001 0.070 C5 C4 #4 H41 1 1 5 0 107.400 -3.149 0.024 -0.043 0.227 H41 C4 #4 C5 5 1 1 0 107.400 -3.149 0.004 -0.002 0.070 H4 C4 #4 H41 5 1 5 0 107.323 -1.513 0.005 -0.002 0.115 H41 C4 #4 H4 5 1 5 0 107.323 -1.513 0.004 -0.002 0.115 C4 C5 #5 C6 1 1 1 0 111.224 1.616 0.024 0.020 0.206 C6 C5 #5 C4 1 1 1 0 111.224 1.616 0.014 0.012 0.206 C4 C5 #5 H5 1 1 5 0 109.587 -0.962 0.024 -0.013 0.227 H5 C5 #5 C4 5 1 1 0 109.587 -0.962 0.003 -0.001 0.070 C4 C5 #5 H51 1 1 5 0 109.568 -0.981 0.024 -0.013 0.227 H51 C5 #5 C4 5 1 1 0 109.568 -0.981 0.005 -0.001 0.070 C6 C5 #5 H5 1 1 5 0 110.110 -0.439 0.014 -0.004 0.227 H5 C5 #5 C6 5 1 1 0 110.110 -0.439 0.003 0.000 0.070 C6 C5 #5 H51 1 1 5 0 109.414 -1.135 0.014 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.414 -1.135 0.005 -0.001 0.070 H5 C5 #5 H51 5 1 5 0 106.836 -2.000 0.003 -0.002 0.115 H51 C5 #5 H5 5 1 5 0 106.836 -2.000 0.005 -0.003 0.115 C5 C6 #6 C7 1 1 1 0 110.868 1.260 0.014 0.009 0.206 C7 C6 #6 C5 1 1 1 0 110.868 1.260 0.021 0.013 0.206 C5 C6 #6 H6 1 1 5 0 110.155 -0.394 0.014 -0.003 0.227 H6 C6 #6 C5 5 1 1 0 110.155 -0.394 0.003 0.000 0.070 C5 C6 #6 H61 1 1 5 0 109.458 -1.091 0.014 -0.009 0.227 H61 C6 #6 C5 5 1 1 0 109.458 -1.091 0.005 -0.001 0.070 C7 C6 #6 H6 1 1 5 0 109.677 -0.872 0.021 -0.010 0.227 H6 C6 #6 C7 5 1 1 0 109.677 -0.872 0.003 0.000 0.070 C7 C6 #6 H61 1 1 5 0 109.692 -0.857 0.021 -0.010 0.227 H61 C6 #6 C7 5 1 1 0 109.692 -0.857 0.005 -0.001 0.070 H6 C6 #6 H61 5 1 5 0 106.908 -1.928 0.003 -0.002 0.115 H61 C6 #6 H6 5 1 5 0 106.908 -1.928 0.005 -0.003 0.115 C6 C7 #7 C8 1 1 2 0 112.933 3.488 0.021 0.025 0.136 C8 C7 #7 C6 2 1 1 0 112.933 3.488 0.022 0.037 0.197 C6 C7 #7 H7 1 1 5 0 109.326 -1.223 0.021 -0.014 0.227 H7 C7 #7 C6 5 1 1 0 109.326 -1.223 0.004 -0.001 0.070 C6 C7 #7 H71 1 1 5 0 108.227 -2.322 0.021 -0.027 0.227 H71 C7 #7 C6 5 1 1 0 108.227 -2.322 0.003 -0.001 0.070 C8 C7 #7 H7 2 1 5 0 108.514 -1.778 0.022 -0.023 0.234 H7 C7 #7 C8 5 1 2 0 108.514 -1.778 0.004 -0.002 0.088 C8 C7 #7 H71 2 1 5 0 110.506 0.214 0.022 0.003 0.234 H71 C7 #7 C8 5 1 2 0 110.506 0.214 0.003 0.000 0.088 H7 C7 #7 H71 5 1 5 0 107.172 -1.664 0.004 -0.002 0.115 H71 C7 #7 H7 5 1 5 0 107.172 -1.664 0.003 -0.002 0.115 C3 C8 #8 C7 2 2 1 0 124.080 1.939 0.019 0.019 0.207 C7 C8 #8 C3 1 2 2 0 124.080 1.939 0.022 0.021 0.203 C3 C8 #8 C9 2 2 3 2 119.664 8.367 0.019 0.062 0.155 C9 C8 #8 C3 3 2 2 2 119.664 8.367 0.028 0.067 0.112 C7 C8 #8 C9 1 2 3 2 116.250 0.146 0.022 0.002 0.244 C9 C8 #8 C7 3 2 1 2 116.250 0.146 0.028 0.003 0.292 C8 C9 #9 N10 2 3 10 1 115.812 4.091 0.028 0.087 0.298 N10 C9 #9 C8 10 3 2 1 115.812 4.091 0.000 -0.003 0.600 C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.006 0.214 O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794 N10 C9 #9 O16 10 3 7 0 121.926 -5.226 0.000 0.002 0.353 O16 C9 #9 N10 7 3 10 0 121.926 -5.226 0.003 -0.032 0.771 C1 N10 #10 C9 2 10 3 0 124.471 3.768 0.005 0.013 0.300 C9 N10 #10 C1 3 10 2 0 124.471 3.768 0.000 -0.001 0.300 C1 N10 #10 H10 2 10 28 0 119.139 0.586 0.005 0.002 0.300 H10 N10 #10 C1 28 10 2 0 119.139 0.586 -0.004 -0.001 0.100 C9 N10 #10 H10 3 10 28 0 116.368 -3.909 0.000 0.001 0.137 H10 N10 #10 C9 28 10 3 0 116.368 -3.909 -0.004 0.002 0.066 C1 O11 #11 C12 2 6 1 0 111.496 7.882 0.002 0.012 0.375 C12 O11 #11 C1 1 6 2 0 111.496 7.882 0.015 0.045 0.157 O11 C12 #12 C13 6 1 1 0 108.063 -0.070 0.015 -0.001 0.417 C13 C12 #12 O11 1 1 6 0 108.063 -0.070 0.009 0.000 0.173 O11 C12 #12 H12 6 1 5 0 110.327 1.750 0.015 0.028 0.436 H12 C12 #12 O11 5 1 6 0 110.327 1.750 0.004 0.000 0.013 O11 C12 #12 H121 6 1 5 0 110.193 1.616 0.015 0.026 0.436 H121 C12 #12 O11 5 1 6 0 110.193 1.616 0.003 0.000 0.013 C13 C12 #12 H12 1 1 5 0 109.482 -1.067 0.009 -0.005 0.227 H12 C12 #12 C13 5 1 1 0 109.482 -1.067 0.004 -0.001 0.070 C13 C12 #12 H121 1 1 5 0 109.522 -1.027 0.009 -0.005 0.227 H121 C12 #12 C13 5 1 1 0 109.522 -1.027 0.003 -0.001 0.070 H12 C12 #12 H121 5 1 5 0 109.236 0.400 0.004 0.000 0.115 H121 C12 #12 H12 5 1 5 0 109.236 0.400 0.003 0.000 0.115 C12 C13 #13 H13 1 1 5 0 110.611 0.062 0.009 0.000 0.227 H13 C13 #13 C12 5 1 1 0 110.611 0.062 0.002 0.000 0.070 C12 C13 #13 H131 1 1 5 0 110.590 0.041 0.009 0.000 0.227 H131 C13 #13 C12 5 1 1 0 110.590 0.041 0.002 0.000 0.070 C12 C13 #13 H132 1 1 5 0 110.900 0.351 0.009 0.002 0.227 H132 C13 #13 C12 5 1 1 0 110.900 0.351 0.001 0.000 0.070 H13 C13 #13 H131 5 1 5 0 106.938 -1.898 0.002 -0.001 0.115 H131 C13 #13 H13 5 1 5 0 106.938 -1.898 0.002 -0.001 0.115 H13 C13 #13 H132 5 1 5 0 108.843 0.007 0.002 0.000 0.115 H132 C13 #13 H13 5 1 5 0 108.843 0.007 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H132 C13 #13 H131 5 1 5 0 108.849 0.013 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2611 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -3.595 0.006 0.020 C2 C1 O11 N10 #10 2 2 6 10 3.712 0.006 0.020 N10 C1 O11 C2 #2 10 2 6 2 -3.416 0.005 0.020 C1 C2 C3 C14 #14 2 2 2 4 -0.066 0.000 0.020 C1 C2 C14 C3 #3 2 2 4 2 0.067 0.000 0.020 C3 C2 C14 C1 #1 2 2 4 2 -0.068 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 -0.802 0.000 0.026 C3 C8 C9 C7 #7 2 2 3 1 0.764 0.000 0.026 C7 C8 C9 C3 #3 1 2 3 2 -0.740 0.000 0.026 C8 C9 N10 O16 #16 2 3 10 7 -0.184 0.000 0.116 C8 C9 O16 N10 #10 2 3 7 10 0.195 0.000 0.116 N10 C9 O16 C8 #8 10 3 7 2 -0.195 0.000 0.116 C1 N10 C9 H10 #25 2 10 3 28 -1.577 0.001 0.015 C1 N10 H10 C9 #9 2 10 28 3 1.488 0.001 0.015 C9 N10 H10 C1 #1 3 10 28 2 -1.451 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0204 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 1 177.447 0.003 -0.418 2.089 -0.310 C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.488 0.970 0.094 1.621 0.877 C1 N10 #10 C9 #9 C8 2 10 3 2 2 0.209 0.000 0.000 6.000 0.000 C1 N10 #10 C9 #9 O16 2 10 3 7 0 -179.574 0.000 0.000 6.000 0.000 C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.486 0.003 0.000 0.000 0.200 C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.823 0.004 0.000 0.000 0.306 C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.880 0.005 0.000 0.000 0.306 C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.591 0.005 0.000 6.000 0.000 C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.604 0.021 0.000 6.000 0.000 C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.190 2.130 -1.953 3.953 -1.055 C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.927 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.565 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 -177.914 0.016 0.000 12.000 0.000 C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.163 0.005 0.000 12.000 0.000 C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.652 0.026 0.000 12.000 0.000 C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.329 0.010 0.000 12.000 0.000 C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.409 0.056 -0.295 0.438 0.584 C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.392 -0.001 0.321 -0.411 0.144 C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.689 -0.169 0.321 -0.411 0.144 C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.716 -1.024 -0.494 0.274 -0.630 C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.659 -0.679 0.501 -0.410 -0.535 C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.105 -0.587 0.501 -0.410 -0.535 C3 C8 #8 C9 #9 N10 2 2 3 10 1 -0.053 0.380 0.000 1.599 0.380 C3 C8 #8 C9 #9 O16 2 2 3 7 1 179.730 0.000 0.362 1.978 0.000 C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.475 0.003 0.000 1.800 0.000 C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.152 -0.386 -0.403 12.000 0.000 C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.771 0.006 0.000 12.000 0.000 C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.301 0.581 0.103 0.681 0.332 C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.114 0.000 0.639 -0.630 0.264 C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.840 -0.019 0.639 -0.630 0.264 C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.008 -1.034 -0.494 0.274 -0.630 C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.844 0.055 -0.295 0.438 0.584 C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.070 -0.158 0.639 -0.630 0.264 C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.514 0.006 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.879 -0.162 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.171 0.006 0.639 -0.630 0.264 C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.390 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.020 0.000 0.639 -0.630 0.264 C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.887 -0.019 0.639 -0.630 0.264 C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.096 0.000 0.000 2.237 -0.610 C7 C8 #8 C9 #9 O16 1 2 3 7 1 -1.121 -0.718 -0.401 2.028 -0.318 C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.589 0.003 0.000 1.800 0.000 C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.500 -0.686 0.501 -0.410 -0.535 C8 C3 #3 C4 #4 H41 2 2 1 5 0 133.997 -0.602 0.501 -0.410 -0.535 C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.710 -0.001 0.321 -0.411 0.144 C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.158 -0.167 0.321 -0.411 0.144 C8 C9 #9 N10 #10 H10 2 3 10 28 2 -178.031 0.009 0.000 6.561 0.294 C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.235 -0.012 0.000 0.000 -0.108 C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.001 -0.018 0.000 0.000 -0.108 C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.613 0.010 0.000 6.000 0.000 N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.425 0.024 0.000 12.000 0.000 N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.918 3.023 0.000 3.100 0.000 O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.748 0.011 0.000 12.000 0.000 O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.582 0.001 0.000 6.000 0.000 O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.094 0.294 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.186 0.296 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.957 0.000 -0.654 1.072 0.279 O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.185 0.835 1.168 4.857 -0.341 H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.105 -0.376 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.024 -0.068 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.846 -1.036 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.074 -0.407 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.435 -0.765 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.839 -0.823 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.699 -0.819 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.972 -0.002 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.795 -0.398 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.621 -1.033 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.927 -0.061 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.511 -0.421 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.289 0.000 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.009 -0.849 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.847 -0.823 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.962 -0.848 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.242 0.000 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.901 -0.824 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -7.1856 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.760 25.056 55.425 -30.369 -32.225 2.410 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 2.318 3.638 -1.320 0.000 4.075 0.067 C9 #9 C2 #2 2.832 2.696 4.144 -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 3.776 -0.066 0.110 -0.177 -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 3.274 0.366 0.916 -0.550 1.363 4.075 0.067 C12 #12 C3 #3 4.514 -0.050 0.018 -0.068 -2.815 4.075 0.067 C12 #12 C9 #9 4.255 -0.058 0.027 -0.085 13.296 3.961 0.068 C12 #12 N10 #10 2.992 0.839 1.636 -0.796 -12.355 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 4.526 -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 0.021 -0.074 0.000 4.053 0.067 C14 #14 C8 #8 3.746 -0.014 0.260 -0.274 -3.997 4.174 0.068 C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.346 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 2.574 -1.029 -15.185 3.909 0.064 C14 #14 C12 #12 3.604 0.000 0.288 -0.287 12.523 4.053 0.067 C14 #14 C13 #13 4.530 -0.049 0.016 -0.064 0.000 4.053 0.067 N15 #15 C1 #1 3.476 0.080 0.451 -0.370 -7.307 4.055 0.068 N15 #15 C3 #3 3.562 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 3.601 -0.067 0.116 -0.183 18.076 3.742 0.071 N15 #15 C12 #12 4.237 -0.058 0.025 -0.083 -12.082 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 3.014 0.146 0.358 -0.212 0.000 3.763 0.025 H4 #17 N15 #15 3.528 -0.030 0.034 -0.063 0.000 3.563 0.030 H41 #18 C1 #1 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H41 #18 C2 #2 2.769 0.538 0.914 -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 2.726 0.601 1.004 -0.403 0.000 3.763 0.025 H41 #18 N15 #15 3.175 -0.001 0.125 -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 2.947 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 0.327 -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 3.452 -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 0.537 -0.268 0.000 3.793 0.025 H61 #22 H4 #17 2.729 -0.013 0.062 -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 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028 H7 #23 C5 #5 2.892 0.155 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 2.970 -0.013 0.125 -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 2.715 0.448 0.809 -0.362 0.000 3.633 0.027 H71 #24 O16 #16 2.627 0.211 0.517 -0.306 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 3.265 -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 -13.026 2.469 0.019 H10 #25 C12 #12 2.953 -0.009 0.121 -0.130 11.456 3.276 0.033 H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.848 2.443 0.019 H12 #26 C1 #1 2.566 1.239 1.849 -0.611 0.000 3.793 0.025 H12 #26 C2 #2 3.124 0.084 0.257 -0.173 0.000 3.793 0.025 H12 #26 N10 #10 3.398 -0.027 0.054 -0.081 0.000 3.563 0.030 H12 #26 C14 #14 3.268 0.017 0.143 -0.126 0.000 3.763 0.025 H12 #26 N15 #15 3.806 -0.026 0.013 -0.039 0.000 3.563 0.030 H121 #27 C1 #1 2.633 0.949 1.467 -0.518 0.000 3.793 0.025 H121 #27 C2 #2 3.764 -0.025 0.027 -0.052 0.000 3.793 0.025 H121 #27 N10 #10 2.778 0.268 0.566 -0.298 0.000 3.563 0.030 H121 #27 H10 #25 2.479 0.001 0.093 -0.092 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 2.642 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 0.045 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 0.015 -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: CUNVAI : (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 9909908391 MOL halgren O E = 124.6910 G = 9.46E-07 MMFF94S 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) 124.69107 Bond Stretching 3.81981 Angle Bending 13.37759 Out-of-Plane Bending 0.12014 Stretch-Bend 1.86518 Bond Torsion Rotatable Bonds 8.11640 Ring Bonds 0.03260 Total Torsion 8.14900 Nonbonded vdW Repulsion 73.49717 vdW Attraction -35.18258 Net vdW 38.31459 Electrostatic 59.04476 RMS gradient = 3.43E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573 C1 #1 C6 #6 37 37 0 1.397 1.374 0.023 0.201 5.573 C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.455 4.705 C2 #2 C3 #3 37 37 0 1.409 1.374 0.035 0.469 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 1.415 1.374 0.041 0.609 5.573 C3 #3 N1 #11 37 45 0 1.470 1.431 0.039 0.485 4.705 C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.458 5.573 C4 #4 N7 #12 37 40 0 1.411 1.398 0.013 0.069 6.168 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.251 5.573 C5 #5 H5 #21 37 5 0 1.090 1.084 0.006 0.012 5.306 C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.009 5.306 C9 #7 C20 #8 3 3 1 1.518 1.489 0.029 0.252 4.418 C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.101 10.077 C9 #7 C10 #18 3 1 0 1.504 1.492 0.012 0.045 4.190 C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.004 12.950 C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.020 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 0.019 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 1.352 1.352 0.000 0.000 4.382 N7 #12 H7 #23 40 28 0 1.026 1.018 0.008 0.033 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 1.094 1.093 0.001 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 = 3.8198 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 120.417 119.977 0.440 0.003 0.669 C2 C1 #1 N2 37 37 45 0 119.874 112.337 7.537 1.314 1.114 C6 C1 #1 N2 37 37 45 0 119.709 112.337 7.372 1.259 1.114 C1 C2 #2 C3 37 37 37 0 119.292 119.977 -0.685 0.007 0.669 C1 C2 #2 H2 37 37 5 0 120.230 120.571 -0.341 0.001 0.563 C3 C2 #2 H2 37 37 5 0 120.478 120.571 -0.093 0.000 0.563 C2 C3 #3 C4 37 37 37 0 121.611 119.977 1.634 0.039 0.669 C2 C3 #3 N1 37 37 45 0 117.522 112.337 5.185 0.633 1.114 C4 C3 #3 N1 37 37 45 0 120.866 112.337 8.529 1.671 1.114 C3 C4 #4 C5 37 37 37 0 117.124 119.977 -2.853 0.122 0.669 C3 C4 #4 N7 37 37 40 0 122.749 121.633 1.116 0.028 1.045 C5 C4 #4 N7 37 37 40 0 120.083 121.633 -1.550 0.056 1.045 C4 C5 #5 C6 37 37 37 0 121.947 119.977 1.970 0.056 0.669 C4 C5 #5 H5 37 37 5 0 119.772 120.571 -0.799 0.008 0.563 C6 C5 #5 H5 37 37 5 0 118.279 120.571 -2.292 0.066 0.563 C1 C6 #6 C5 37 37 37 0 119.597 119.977 -0.380 0.002 0.669 C1 C6 #6 H6 37 37 5 0 121.505 120.571 0.934 0.011 0.563 C5 C6 #6 H6 37 37 5 0 118.897 120.571 -1.674 0.035 0.563 C20 C9 #7 N8 3 3 9 1 117.252 115.704 1.548 0.055 1.050 C20 C9 #7 C10 3 3 1 1 116.495 114.612 1.883 0.093 1.214 N8 C9 #7 C10 9 3 1 0 126.242 119.788 6.454 0.853 0.978 C9 C20 #8 O21 3 3 7 1 119.286 117.024 2.262 0.101 0.919 C9 C20 #8 C22 3 3 1 1 116.754 114.612 2.142 0.120 1.214 O21 C20 #8 C22 7 3 1 0 123.959 124.410 -0.451 0.004 0.938 C1 N2 #10 O3 37 45 32 0 117.523 117.857 -0.334 0.003 1.298 C1 N2 #10 O4 37 45 32 0 117.702 117.857 -0.155 0.001 1.298 O3 N2 #10 O4 32 45 32 0 124.775 128.036 -3.261 0.350 1.467 C3 N1 #11 O2 37 45 32 0 117.590 117.857 -0.267 0.002 1.298 C3 N1 #11 O1 37 45 32 0 118.124 117.857 0.267 0.002 1.298 O2 N1 #11 O1 32 45 32 0 124.286 128.036 -3.750 0.464 1.467 C4 N7 #12 N8 37 40 9 0 120.400 112.751 7.649 1.501 1.236 C4 N7 #12 H7 37 40 28 0 116.224 110.288 5.936 0.490 0.662 N8 N7 #12 H7 9 40 28 0 122.884 112.549 10.335 1.682 0.774 C9 N8 #13 N7 3 9 40 0 117.982 109.440 8.542 2.053 1.365 C9 C10 #18 H101 3 1 5 0 111.163 108.385 2.778 0.108 0.650 C9 C10 #18 H102 3 1 5 0 110.124 108.385 1.739 0.043 0.650 C9 C10 #18 H103 3 1 5 0 109.275 108.385 0.890 0.011 0.650 H101 C10 #18 H102 5 1 5 0 107.721 108.836 -1.115 0.014 0.516 H101 C10 #18 H103 5 1 5 0 108.971 108.836 0.135 0.000 0.516 H102 C10 #18 H103 5 1 5 0 109.556 108.836 0.720 0.006 0.516 C20 C22 #19 H221 3 1 5 0 109.981 108.385 1.596 0.036 0.650 C20 C22 #19 H222 3 1 5 0 109.887 108.385 1.502 0.032 0.650 C20 C22 #19 H223 3 1 5 0 109.327 108.385 0.942 0.013 0.650 H221 C22 #19 H222 5 1 5 0 110.444 108.836 1.608 0.029 0.516 H221 C22 #19 H223 5 1 5 0 108.837 108.836 0.001 0.000 0.516 H222 C22 #19 H223 5 1 5 0 108.328 108.836 -0.508 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 13.3776 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 120.417 0.440 0.025 -0.011 -0.411 C6 C1 #1 C2 37 37 37 0 120.417 0.440 0.023 -0.010 -0.411 C2 C1 #1 N2 37 37 45 0 119.874 7.537 0.025 0.140 0.300 N2 C1 #1 C2 45 37 37 0 119.874 7.537 0.038 0.216 0.300 C6 C1 #1 N2 37 37 45 0 119.709 7.372 0.023 0.127 0.300 N2 C1 #1 C6 45 37 37 0 119.709 7.372 0.038 0.212 0.300 C1 C2 #2 C3 37 37 37 0 119.292 -0.685 0.025 0.017 -0.411 C3 C2 #2 C1 37 37 37 0 119.292 -0.685 0.035 0.025 -0.411 C1 C2 #2 H2 37 37 5 0 120.230 -0.341 0.025 -0.005 0.250 H2 C2 #2 C1 5 37 37 0 120.230 -0.341 0.006 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 120.478 -0.093 0.035 -0.002 0.250 H2 C2 #2 C3 5 37 37 0 120.478 -0.093 0.006 0.000 0.279 C2 C3 #3 C4 37 37 37 0 121.611 1.634 0.035 -0.060 -0.411 C4 C3 #3 C2 37 37 37 0 121.611 1.634 0.041 -0.068 -0.411 C2 C3 #3 N1 37 37 45 0 117.522 5.185 0.035 0.138 0.300 N1 C3 #3 C2 45 37 37 0 117.522 5.185 0.039 0.154 0.300 C4 C3 #3 N1 37 37 45 0 120.866 8.529 0.041 0.261 0.300 N1 C3 #3 C4 45 37 37 0 120.866 8.529 0.039 0.253 0.300 C3 C4 #4 C5 37 37 37 0 117.124 -2.853 0.041 0.119 -0.411 C5 C4 #4 C3 37 37 37 0 117.124 -2.853 0.035 0.103 -0.411 C3 C4 #4 N7 37 37 40 0 122.749 1.116 0.041 0.049 0.429 N7 C4 #4 C3 40 37 37 0 122.749 1.116 0.013 0.032 0.901 C5 C4 #4 N7 37 37 40 0 120.083 -1.550 0.035 -0.058 0.429 N7 C4 #4 C5 40 37 37 0 120.083 -1.550 0.013 -0.044 0.901 C4 C5 #5 C6 37 37 37 0 121.947 1.970 0.035 -0.071 -0.411 C6 C5 #5 C4 37 37 37 0 121.947 1.970 0.026 -0.052 -0.411 C4 C5 #5 H5 37 37 5 0 119.772 -0.799 0.035 -0.018 0.250 H5 C5 #5 C4 5 37 37 0 119.772 -0.799 0.006 -0.003 0.279 C6 C5 #5 H5 37 37 5 0 118.279 -2.292 0.026 -0.037 0.250 H5 C5 #5 C6 5 37 37 0 118.279 -2.292 0.006 -0.009 0.279 C1 C6 #6 C5 37 37 37 0 119.597 -0.380 0.023 0.009 -0.411 C5 C6 #6 C1 37 37 37 0 119.597 -0.380 0.026 0.010 -0.411 C1 C6 #6 H6 37 37 5 0 121.505 0.934 0.023 0.013 0.250 H6 C6 #6 C1 5 37 37 0 121.505 0.934 0.005 0.003 0.279 C5 C6 #6 H6 37 37 5 0 118.897 -1.674 0.026 -0.027 0.250 H6 C6 #6 C5 5 37 37 0 118.897 -1.674 0.005 -0.006 0.279 C20 C9 #7 N8 3 3 9 1 117.252 1.548 0.029 0.034 0.300 N8 C9 #7 C20 9 3 3 1 117.252 1.548 0.012 0.014 0.300 C20 C9 #7 C10 3 3 1 2 116.495 1.883 0.029 0.020 0.145 C10 C9 #7 C20 1 3 3 2 116.495 1.883 0.012 0.018 0.303 N8 C9 #7 C10 9 3 1 0 126.242 6.454 0.012 0.058 0.300 C10 C9 #7 N8 1 3 9 0 126.242 6.454 0.012 0.060 0.300 C9 C20 #8 O21 3 3 7 1 119.286 2.262 0.029 -0.015 -0.093 O21 C20 #8 C9 7 3 3 1 119.286 2.262 0.002 0.011 0.866 C9 C20 #8 C22 3 3 1 2 116.754 2.142 0.029 0.023 0.145 C22 C20 #8 C9 1 3 3 2 116.754 2.142 0.008 0.013 0.303 O21 C20 #8 C22 7 3 1 0 123.959 -0.451 0.002 -0.002 0.856 C22 C20 #8 O21 1 3 7 0 123.959 -0.451 0.008 -0.001 0.154 C1 N2 #10 O3 37 45 32 0 117.523 -0.334 0.038 -0.010 0.300 O3 N2 #10 C1 32 45 37 0 117.523 -0.334 0.005 -0.001 0.300 C1 N2 #10 O4 37 45 32 0 117.702 -0.155 0.038 -0.004 0.300 O4 N2 #10 C1 32 45 37 0 117.702 -0.155 0.005 -0.001 0.300 O3 N2 #10 O4 32 45 32 0 124.775 -3.261 0.005 -0.013 0.300 O4 N2 #10 O3 32 45 32 0 124.775 -3.261 0.005 -0.013 0.300 C3 N1 #11 O2 37 45 32 0 117.590 -0.267 0.039 -0.008 0.300 O2 N1 #11 C3 32 45 37 0 117.590 -0.267 0.005 -0.001 0.300 C3 N1 #11 O1 37 45 32 0 118.124 0.267 0.039 0.008 0.300 O1 N1 #11 C3 32 45 37 0 118.124 0.267 0.008 0.002 0.300 O2 N1 #11 O1 32 45 32 0 124.286 -3.750 0.005 -0.015 0.300 O1 N1 #11 O2 32 45 32 0 124.286 -3.750 0.008 -0.023 0.300 C4 N7 #12 N8 37 40 9 0 120.400 7.649 0.013 0.073 0.300 N8 N7 #12 C4 9 40 37 0 120.400 7.649 0.000 0.000 0.300 C4 N7 #12 H7 37 40 28 0 116.224 5.936 0.013 0.080 0.423 H7 N7 #12 C4 28 40 37 0 116.224 5.936 0.008 0.023 0.186 N8 N7 #12 H7 9 40 28 0 122.884 10.335 0.000 0.000 0.300 H7 N7 #12 N8 28 40 9 0 122.884 10.335 0.008 0.022 0.100 C9 N8 #13 N7 3 9 40 0 117.982 8.542 0.012 0.077 0.300 N7 N8 #13 C9 40 9 3 0 117.982 8.542 0.000 0.000 0.300 C9 C10 #18 H101 3 1 5 0 111.163 2.778 0.012 0.014 0.157 H101 C10 #18 C9 5 1 3 0 111.163 2.778 0.000 0.000 0.115 C9 C10 #18 H102 3 1 5 0 110.124 1.739 0.012 0.009 0.157 H102 C10 #18 C9 5 1 3 0 110.124 1.739 0.001 0.000 0.115 C9 C10 #18 H103 3 1 5 0 109.275 0.890 0.012 0.004 0.157 H103 C10 #18 C9 5 1 3 0 109.275 0.890 0.000 0.000 0.115 H101 C10 #18 H102 5 1 5 0 107.721 -1.115 0.000 0.000 0.115 H102 C10 #18 H101 5 1 5 0 107.721 -1.115 0.001 0.000 0.115 H101 C10 #18 H103 5 1 5 0 108.971 0.135 0.000 0.000 0.115 H103 C10 #18 H101 5 1 5 0 108.971 0.135 0.000 0.000 0.115 H102 C10 #18 H103 5 1 5 0 109.556 0.720 0.001 0.000 0.115 H103 C10 #18 H102 5 1 5 0 109.556 0.720 0.000 0.000 0.115 C20 C22 #19 H221 3 1 5 0 109.981 1.596 0.008 0.005 0.157 H221 C22 #19 C20 5 1 3 0 109.981 1.596 0.000 0.000 0.115 C20 C22 #19 H222 3 1 5 0 109.887 1.502 0.008 0.005 0.157 H222 C22 #19 C20 5 1 3 0 109.887 1.502 0.000 0.000 0.115 C20 C22 #19 H223 3 1 5 0 109.327 0.942 0.008 0.003 0.157 H223 C22 #19 C20 5 1 3 0 109.327 0.942 0.001 0.000 0.115 H221 C22 #19 H222 5 1 5 0 110.444 1.608 0.000 0.000 0.115 H222 C22 #19 H221 5 1 5 0 110.444 1.608 0.000 0.000 0.115 H221 C22 #19 H223 5 1 5 0 108.837 0.001 0.000 0.000 0.115 H223 C22 #19 H221 5 1 5 0 108.837 0.001 0.001 0.000 0.115 H222 C22 #19 H223 5 1 5 0 108.328 -0.508 0.000 0.000 0.115 H223 C22 #19 H222 5 1 5 0 108.328 -0.508 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8652 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.126 0.000 0.035 C2 C1 N2 C6 #6 37 37 45 37 0.125 0.000 0.035 C6 C1 N2 C2 #2 37 37 45 37 -0.125 0.000 0.035 C1 C2 C3 H2 #20 37 37 37 5 0.130 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.131 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.131 0.000 0.015 C2 C3 C4 N1 #11 37 37 37 45 0.438 0.000 0.035 C2 C3 N1 C4 #4 37 37 45 37 -0.420 0.000 0.035 C4 C3 N1 C2 #2 37 37 45 37 0.434 0.000 0.035 C3 C4 C5 N7 #12 37 37 37 40 2.024 0.004 0.046 C3 C4 N7 C5 #5 37 37 40 37 -2.141 0.005 0.046 C5 C4 N7 C3 #3 37 37 40 37 2.081 0.004 0.046 C4 C5 C6 H5 #21 37 37 37 5 -0.309 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.302 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 -0.298 0.000 0.015 C1 C6 C5 H6 #22 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.000 0.000 0.015 C20 C9 N8 C10 #18 3 3 9 1 1.039 0.003 0.130 C20 C9 C10 N8 #13 3 3 1 9 -1.032 0.003 0.130 N8 C9 C10 C20 #8 9 3 1 3 1.145 0.004 0.130 C9 C20 O21 C22 #19 3 3 7 1 0.195 0.000 0.134 C9 C20 C22 O21 #9 3 3 1 7 -0.191 0.000 0.134 O21 C20 C22 C9 #7 7 3 1 3 0.206 0.000 0.134 C1 N2 O3 O4 #15 37 45 32 32 -0.059 0.000 0.150 C1 N2 O4 O3 #14 37 45 32 32 0.059 0.000 0.150 O3 N2 O4 C1 #1 32 45 32 37 -0.063 0.000 0.150 C3 N1 O2 O1 #17 37 45 32 32 -0.059 0.000 0.150 C3 N1 O1 O2 #16 37 45 32 32 0.060 0.000 0.150 O2 N1 O1 C3 #3 32 45 32 37 -0.064 0.000 0.150 C4 N7 N8 H7 #23 37 40 9 28 -7.006 0.032 0.030 C4 N7 H7 N8 #13 37 40 28 9 6.735 0.030 0.030 N8 N7 H7 C4 #4 9 40 28 37 -7.197 0.034 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1201 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.555 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 N1 37 37 37 45 0 -178.951 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.451 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.271 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.725 0.000 0.000 7.000 0.000 C2 C1 #1 N2 #10 O3 37 37 45 32 0 3.639 0.007 0.000 1.800 0.000 C2 C1 #1 N2 #10 O4 37 37 45 32 0 -176.428 0.007 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.223 0.003 0.000 7.000 0.000 C2 C3 #3 C4 #4 N7 37 37 37 40 0 -178.816 0.003 0.000 7.000 0.000 C2 C3 #3 N1 #11 O2 37 37 45 32 0 17.361 0.160 0.000 1.800 0.000 C2 C3 #3 N1 #11 O1 37 37 45 32 0 -162.706 0.159 0.000 1.800 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.217 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.928 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.172 0.003 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.184 0.001 0.000 7.000 0.000 C3 C4 #4 N7 #12 N8 37 37 40 9 0 176.564 0.014 0.000 4.000 0.000 C3 C4 #4 N7 #12 H7 37 37 40 28 0 -11.250 3.601 0.698 2.542 3.072 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.595 0.000 0.000 7.000 0.000 C4 C3 #3 N1 #11 O2 37 37 45 32 0 -162.149 0.169 0.000 1.800 0.000 C4 C3 #3 N1 #11 O1 37 37 45 32 0 17.784 0.168 0.000 1.800 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.553 0.000 0.000 7.000 0.000 C4 N7 #12 N8 #13 C9 37 40 9 3 0 -179.981 0.000 0.000 3.600 0.000 C5 C4 #4 C3 #3 N1 37 37 37 45 0 178.267 0.006 0.000 7.000 0.000 C5 C4 #4 N7 #12 N8 37 37 40 9 0 -0.960 0.001 0.000 4.000 0.000 C5 C4 #4 N7 #12 H7 37 37 40 28 0 171.225 0.223 0.698 2.542 3.072 C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.874 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.633 0.000 0.000 7.000 0.000 C6 C1 #1 N2 #10 O3 37 37 45 32 0 -176.505 0.007 0.000 1.800 0.000 C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.429 0.006 0.000 1.800 0.000 C6 C5 #5 C4 #4 N7 37 37 37 40 0 178.833 0.003 0.000 7.000 0.000 C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.636 0.028 0.000 0.000 0.446 C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.151 0.019 0.000 0.000 0.446 C9 C20 #8 C22 #19 H223 3 3 1 5 2 -170.918 0.025 0.000 0.000 0.446 C9 N8 #13 N7 #12 H7 3 9 40 28 0 8.371 0.076 0.000 3.600 0.000 C20 C9 #7 N8 #13 N7 3 3 9 40 0 -178.073 0.018 0.000 16.000 0.000 C20 C9 #7 C10 #18 H101 3 3 1 5 2 -13.878 0.390 0.000 0.000 0.446 C20 C9 #7 C10 #18 H102 3 3 1 5 2 -133.183 0.395 0.000 0.000 0.446 C20 C9 #7 C10 #18 H103 3 3 1 5 2 106.432 0.392 0.000 0.000 0.446 O21 C20 #8 C9 #7 N8 7 3 3 9 1 147.492 0.173 0.000 0.600 0.000 O21 C20 #8 C9 #7 C10 7 3 3 1 1 -31.347 1.335 1.053 1.327 0.000 O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.134 -0.736 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H222 7 3 1 5 0 128.079 -0.451 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.313 0.908 0.659 -1.407 0.308 N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.223 0.000 0.000 7.000 0.000 N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.131 0.000 0.000 7.000 0.000 N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.898 0.002 0.000 7.000 0.000 N1 C3 #3 C4 #4 N7 45 37 37 40 0 0.674 0.001 0.000 7.000 0.000 N7 C4 #4 C5 #5 H5 40 37 37 5 0 -1.523 0.005 0.000 7.000 0.000 N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.639 0.002 0.000 16.000 0.000 N8 C9 #7 C20 #8 C22 9 3 3 1 1 -32.289 0.171 0.000 0.600 0.000 N8 C9 #7 C10 #18 H101 9 3 1 5 0 167.402 0.050 0.000 0.400 0.300 N8 C9 #7 C10 #18 H102 9 3 1 5 0 48.097 0.250 0.000 0.400 0.300 N8 C9 #7 C10 #18 H103 9 3 1 5 0 -72.288 0.393 0.000 0.400 0.300 C10 C9 #7 C20 #8 C22 1 3 3 1 1 148.872 0.156 -0.486 0.714 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.1490 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 105.476 38.315 73.497 -35.183 59.045 8.116 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.835 3.438 5.128 -1.691 1.148 4.193 0.068 C5 #5 C2 #2 2.796 3.939 5.784 -1.845 1.969 4.193 0.068 C6 #6 C3 #3 2.796 3.949 5.798 -1.849 -1.746 4.193 0.068 C9 #7 C4 #4 3.573 0.035 0.361 -0.325 2.674 4.095 0.067 C9 #7 C5 #5 4.103 -0.067 0.065 -0.132 -4.665 4.095 0.067 N2 #10 C3 #3 3.771 -0.038 0.207 -0.245 7.864 4.115 0.069 N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.917 4.115 0.069 N2 #10 C5 #5 3.761 -0.036 0.213 -0.249 -8.891 4.115 0.069 N1 #11 C1 #1 3.750 -0.032 0.222 -0.254 7.907 4.115 0.069 N1 #11 C5 #5 3.773 -0.038 0.206 -0.244 -8.864 4.115 0.069 N1 #11 C6 #6 4.265 -0.066 0.044 -0.110 -10.470 4.115 0.069 N7 #12 C1 #1 4.245 -0.063 0.038 -0.101 -4.709 4.055 0.068 N7 #12 C2 #2 3.768 -0.048 0.171 -0.219 4.481 4.055 0.068 N7 #12 C6 #6 3.736 -0.042 0.190 -0.232 4.519 4.055 0.068 N7 #12 C20 #8 3.659 -0.050 0.175 -0.225 -15.652 3.938 0.070 N7 #12 N1 #11 2.933 1.322 2.326 -1.005 -34.683 3.962 0.072 N8 #13 C3 #3 3.705 -0.042 0.182 -0.224 -4.340 4.015 0.066 N8 #13 C5 #5 2.802 2.428 3.783 -1.355 6.445 4.015 0.066 N8 #13 C6 #6 4.201 -0.062 0.037 -0.099 5.765 4.015 0.066 N8 #13 O21 #9 3.453 -0.061 0.147 -0.208 19.938 3.655 0.072 N8 #13 N1 #11 4.284 -0.057 0.022 -0.079 -34.192 3.917 0.071 O3 #14 C2 #2 2.741 2.530 3.901 -1.371 6.960 3.955 0.064 O3 #14 C3 #3 4.149 -0.059 0.035 -0.094 -5.469 3.955 0.064 O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.353 3.955 0.064 O4 #15 C2 #2 3.584 -0.024 0.221 -0.245 5.346 3.955 0.064 O4 #15 C5 #5 4.139 -0.060 0.036 -0.096 6.183 3.955 0.064 O4 #15 C6 #6 2.740 2.539 3.913 -1.374 6.962 3.955 0.064 O2 #16 C1 #1 4.112 -0.061 0.039 -0.100 -5.518 3.955 0.064 O2 #16 C2 #2 2.723 2.719 4.152 -1.432 7.007 3.955 0.064 O2 #16 C4 #4 3.590 -0.026 0.216 -0.242 -3.558 3.955 0.064 O2 #16 N7 #12 4.136 -0.057 0.021 -0.078 18.894 3.767 0.072 O1 #17 C2 #2 3.564 -0.018 0.236 -0.254 5.376 3.955 0.064 O1 #17 C4 #4 2.806 1.960 3.141 -1.181 -4.534 3.955 0.064 O1 #17 C5 #5 4.204 -0.057 0.029 -0.086 6.089 3.955 0.064 O1 #17 C9 #7 4.365 -0.045 0.012 -0.057 -15.213 3.823 0.068 O1 #17 N7 #12 2.612 2.821 4.354 -1.533 29.708 3.767 0.072 O1 #17 N8 #13 3.890 -0.068 0.040 -0.107 21.565 3.709 0.073 C10 #18 C4 #4 4.235 -0.063 0.040 -0.103 0.473 4.075 0.067 C10 #18 O21 #9 2.876 0.756 1.495 -0.739 -2.960 3.747 0.067 C10 #18 N7 #12 2.826 1.745 2.893 -1.148 -2.420 3.914 0.070 C10 #18 O1 #17 3.997 -0.063 0.035 -0.098 -2.603 3.795 0.069 C22 #19 N7 #12 4.209 -0.059 0.027 -0.087 -2.178 3.914 0.070 C22 #19 N8 #13 2.880 1.182 2.116 -0.934 -2.551 3.867 0.069 C22 #19 C10 #18 3.860 -0.067 0.087 -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 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #20 C6 #6 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H2 #20 N2 #10 2.700 0.548 0.950 -0.402 12.323 3.667 0.028 H2 #20 N1 #11 2.667 0.636 1.071 -0.435 12.473 3.667 0.028 H2 #20 O3 #14 2.439 0.829 1.384 -0.555 -10.406 3.368 0.034 H2 #20 O2 #16 2.423 0.896 1.475 -0.579 -10.474 3.368 0.034 H5 #21 C1 #1 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025 H5 #21 C2 #2 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H5 #21 C3 #3 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025 H5 #21 C9 #7 3.707 -0.027 0.021 -0.048 5.157 3.633 0.027 H5 #21 N7 #12 2.671 0.465 0.848 -0.384 -6.287 3.563 0.030 H5 #21 N8 #13 2.465 0.997 1.586 -0.588 -9.746 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 3.884 -0.024 0.018 -0.042 1.684 3.793 0.025 H6 #22 C4 #4 3.428 -0.008 0.087 -0.095 1.074 3.793 0.025 H6 #22 N2 #10 2.716 0.507 0.893 -0.387 12.249 3.667 0.028 H6 #22 O4 #15 2.460 0.749 1.274 -0.526 -10.319 3.368 0.034 H6 #22 H5 #21 2.442 0.076 0.230 -0.154 2.249 2.970 0.022 H7 #23 C3 #3 2.651 0.286 0.602 -0.316 4.905 3.403 0.031 H7 #23 C5 #5 3.341 -0.031 0.040 -0.071 -4.407 3.403 0.031 H7 #23 C9 #7 2.541 0.354 0.710 -0.356 14.958 3.299 0.033 H7 #23 N1 #11 2.550 0.380 0.753 -0.373 46.331 3.321 0.034 H7 #23 O1 #17 1.848 0.340 0.600 -0.260 -36.395 2.494 0.019 H7 #23 C10 #18 2.496 0.416 0.801 -0.385 3.183 3.276 0.033 H101 #24 C20 #8 2.614 0.714 1.175 -0.461 0.000 3.633 0.027 H101 #24 O21 #9 2.544 0.354 0.729 -0.376 0.000 3.280 0.036 H101 #24 N8 #13 3.369 -0.030 0.048 -0.078 0.000 3.489 0.031 H102 #25 C4 #4 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H102 #25 C20 #8 3.369 -0.019 0.071 -0.090 0.000 3.633 0.027 H102 #25 N7 #12 2.713 0.378 0.725 -0.348 0.000 3.563 0.030 H102 #25 N8 #13 2.782 0.195 0.466 -0.271 0.000 3.489 0.031 H102 #25 O1 #17 3.448 -0.034 0.025 -0.059 0.000 3.368 0.034 H102 #25 H7 #23 2.208 0.153 0.347 -0.194 0.000 2.792 0.021 H103 #26 C20 #8 3.189 0.010 0.138 -0.128 0.000 3.633 0.027 H103 #26 O21 #9 3.300 -0.036 0.034 -0.070 0.000 3.280 0.036 H103 #26 N7 #12 2.991 0.065 0.251 -0.185 0.000 3.563 0.030 H103 #26 N8 #13 2.907 0.082 0.286 -0.204 0.000 3.489 0.031 H103 #26 H7 #23 2.473 0.002 0.095 -0.093 0.000 2.792 0.021 H221 #27 C9 #7 2.909 0.161 0.393 -0.232 0.000 3.633 0.027 H221 #27 O21 #9 3.057 -0.027 0.088 -0.115 0.000 3.280 0.036 H221 #27 N8 #13 2.795 0.181 0.444 -0.263 0.000 3.489 0.031 H222 #28 C9 #7 2.777 0.330 0.643 -0.313 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 2.954 0.054 0.238 -0.184 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 2.551 0.338 0.706 -0.369 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CYGUAN01: 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 9909908391 MOL halgren O E = -252.7485 G = 7.29E-07 MMFF94S 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) -252.74851 Bond Stretching 3.22349 Angle Bending 12.51069 Out-of-Plane Bending 0.38746 Stretch-Bend 0.52992 Bond Torsion Rotatable Bonds 22.02992 Ring Bonds 2.77348 Total Torsion 24.80340 Nonbonded vdW Repulsion 69.79825 vdW Attraction -38.52256 Net vdW 31.27569 Electrostatic -325.47915 RMS gradient = 2.69E-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 ---------------------------------------------------------------------------------------- CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378 N1 #2 C1 #3 55 1 0 1.481 1.454 0.027 0.224 4.646 N1 #2 C3 #7 55 57 0 1.332 1.319 0.013 0.086 7.227 N1 #2 C6 #12 55 37 0 1.368 1.352 0.016 0.111 6.615 C1 #3 N2 #4 1 40 0 1.437 1.446 -0.009 0.027 4.922 C1 #3 C4 #8 1 1 0 1.532 1.508 0.024 0.164 4.258 C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.185 4.258 N2 #4 C2 #5 40 3 0 1.338 1.370 -0.032 0.492 6.110 N2 #4 H7 #24 40 28 0 1.011 1.018 -0.007 0.021 6.576 C2 #5 N3 #6 3 9 0 1.282 1.290 -0.008 0.043 10.077 C2 #5 N4 #10 3 40 0 1.341 1.370 -0.029 0.395 6.110 N3 #6 C3 #7 9 57 1 1.341 1.345 -0.004 0.010 6.824 C3 #7 N5 #11 57 55 0 1.316 1.319 -0.003 0.006 7.227 C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.001 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 0.004 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 1.009 1.018 -0.009 0.036 6.576 N4 #10 H9 #26 40 28 0 1.014 1.018 -0.004 0.007 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 0.038 6.744 C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.263 5.573 C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.315 5.573 C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.235 5.573 C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.005 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 0.141 5.573 C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.219 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 1.088 1.084 0.004 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.2235 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 120.993 120.606 0.387 0.002 0.751 C1 N1 #2 C6 1 55 37 0 119.952 117.035 2.917 0.189 1.032 C3 N1 #2 C6 57 55 37 0 119.049 115.816 3.233 0.249 1.110 N1 C1 #3 N2 55 1 40 0 107.357 105.786 1.571 0.071 1.322 N1 C1 #3 C4 55 1 1 0 110.353 107.604 2.749 0.187 1.150 N1 C1 #3 C5 55 1 1 0 112.151 107.604 4.547 0.505 1.150 N2 C1 #3 C4 40 1 1 0 108.335 108.678 -0.343 0.003 1.130 N2 C1 #3 C5 40 1 1 0 107.617 108.678 -1.061 0.028 1.130 C4 C1 #3 C5 1 1 1 0 110.852 109.608 1.244 0.029 0.851 C1 N2 #4 C2 1 40 3 0 122.608 118.319 4.289 0.394 1.007 C1 N2 #4 H7 1 40 28 0 116.717 112.374 4.343 0.276 0.689 C2 N2 #4 H7 3 40 28 0 118.877 114.808 4.069 0.247 0.700 N2 C2 #5 N3 40 3 9 0 123.245 128.078 -4.833 0.447 0.844 N2 C2 #5 N4 40 3 40 0 114.233 117.002 -2.769 0.196 1.146 N3 C2 #5 N4 9 3 40 0 122.521 128.078 -5.557 0.593 0.844 C2 N3 #6 C3 3 9 57 1 117.571 115.780 1.791 0.078 1.125 N1 C3 #7 N3 55 57 9 1 123.310 128.143 -4.833 0.519 0.980 N1 C3 #7 N5 55 57 55 0 123.035 126.476 -3.441 0.227 0.855 N3 C3 #7 N5 9 57 55 1 113.654 128.143 -14.489 4.966 0.980 C1 C4 #8 H1 1 1 5 0 111.753 110.549 1.204 0.020 0.636 C1 C4 #8 H2 1 1 5 0 111.216 110.549 0.667 0.006 0.636 C1 C4 #8 H3 1 1 5 0 111.173 110.549 0.624 0.005 0.636 H1 C4 #8 H2 5 1 5 0 107.701 108.836 -1.135 0.015 0.516 H1 C4 #8 H3 5 1 5 0 107.321 108.836 -1.515 0.026 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 0 112.009 110.549 1.460 0.029 0.636 C1 C5 #9 H5 1 1 5 0 111.095 110.549 0.546 0.004 0.636 C1 C5 #9 H6 1 1 5 0 111.129 110.549 0.580 0.005 0.636 H4 C5 #9 H5 5 1 5 0 107.211 108.836 -1.625 0.030 0.516 H4 C5 #9 H6 5 1 5 0 107.962 108.836 -0.874 0.009 0.516 H5 C5 #9 H6 5 1 5 0 107.212 108.836 -1.624 0.030 0.516 C2 N4 #10 H8 3 40 28 0 124.512 114.808 9.704 1.347 0.700 C2 N4 #10 H9 3 40 28 0 118.940 114.808 4.132 0.254 0.700 H8 N4 #10 H9 28 40 28 0 116.434 109.160 7.274 0.617 0.560 C3 N5 #11 H10 57 55 36 0 115.128 119.499 -4.371 0.286 0.663 C3 N5 #11 H11 57 55 36 0 124.364 119.499 4.865 0.332 0.663 H10 N5 #11 H11 36 55 36 0 120.503 117.729 2.774 0.059 0.355 N1 C6 #12 C7 55 37 37 0 121.027 120.163 0.864 0.016 1.002 N1 C6 #12 C11 55 37 37 0 119.967 120.163 -0.196 0.001 1.002 C7 C6 #12 C11 37 37 37 0 118.956 119.977 -1.021 0.015 0.669 C6 C7 #13 C8 37 37 37 0 120.490 119.977 0.513 0.004 0.669 C6 C7 #13 H12 37 37 5 0 120.793 120.571 0.222 0.001 0.563 C8 C7 #13 H12 37 37 5 0 118.712 120.571 -1.859 0.043 0.563 C7 C8 #14 C9 37 37 37 0 119.907 119.977 -0.070 0.000 0.669 C7 C8 #14 H13 37 37 5 0 119.934 120.571 -0.637 0.005 0.563 C9 C8 #14 H13 37 37 5 0 120.159 120.571 -0.412 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 0 119.878 118.495 1.383 0.039 0.950 C8 C9 #15 C10 37 37 37 0 120.248 119.977 0.271 0.001 0.669 C9 C10 #16 C11 37 37 37 0 119.775 119.977 -0.202 0.001 0.669 C9 C10 #16 H14 37 37 5 0 120.233 120.571 -0.338 0.001 0.563 C11 C10 #16 H14 37 37 5 0 119.992 120.571 -0.579 0.004 0.563 C6 C11 #17 C10 37 37 37 0 120.612 119.977 0.635 0.006 0.669 C6 C11 #17 H15 37 37 5 0 120.333 120.571 -0.238 0.001 0.563 C10 C11 #17 H15 37 37 5 0 119.052 120.571 -1.519 0.029 0.563 TOTAL ANGLE STRAIN ENERGY = 12.5107 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 120.993 0.387 0.027 0.004 0.166 C3 N1 #2 C1 57 55 1 0 120.993 0.387 0.013 0.003 0.211 C1 N1 #2 C6 1 55 37 0 119.952 2.917 0.027 0.058 0.300 C6 N1 #2 C1 37 55 1 0 119.952 2.917 0.016 0.034 0.300 C3 N1 #2 C6 57 55 37 0 119.049 3.233 0.013 0.032 0.300 C6 N1 #2 C3 37 55 57 0 119.049 3.233 0.016 0.038 0.300 N1 C1 #3 N2 55 1 40 0 107.357 1.571 0.027 0.031 0.300 N2 C1 #3 N1 40 1 55 0 107.357 1.571 -0.009 -0.010 0.300 N1 C1 #3 C4 55 1 1 0 110.353 2.749 0.027 0.055 0.300 C4 C1 #3 N1 1 1 55 0 110.353 2.749 0.024 0.049 0.300 N1 C1 #3 C5 55 1 1 0 112.151 4.547 0.027 0.091 0.300 C5 C1 #3 N1 1 1 55 0 112.151 4.547 0.025 0.086 0.300 N2 C1 #3 C4 40 1 1 0 108.335 -0.343 -0.009 0.002 0.300 C4 C1 #3 N2 1 1 40 0 108.335 -0.343 0.024 -0.006 0.300 N2 C1 #3 C5 40 1 1 0 107.617 -1.061 -0.009 0.007 0.300 C5 C1 #3 N2 1 1 40 0 107.617 -1.061 0.025 -0.020 0.300 C4 C1 #3 C5 1 1 1 0 110.852 1.244 0.024 0.015 0.206 C5 C1 #3 C4 1 1 1 0 110.852 1.244 0.025 0.016 0.206 C1 N2 #4 C2 1 40 3 0 122.608 4.289 -0.009 -0.028 0.300 C2 N2 #4 C1 3 40 1 0 122.608 4.289 -0.032 -0.105 0.300 C1 N2 #4 H7 1 40 28 0 116.717 4.343 -0.009 -0.023 0.238 H7 N2 #4 C1 28 40 1 0 116.717 4.343 -0.007 -0.006 0.091 C2 N2 #4 H7 3 40 28 0 118.877 4.069 -0.032 -0.075 0.228 H7 N2 #4 C2 28 40 3 0 118.877 4.069 -0.007 -0.007 0.104 N2 C2 #5 N3 40 3 9 0 123.245 -4.833 -0.032 0.102 0.260 N3 C2 #5 N2 9 3 40 0 123.245 -4.833 -0.008 0.063 0.680 N2 C2 #5 N4 40 3 40 0 114.233 -2.769 -0.032 0.109 0.482 N4 C2 #5 N2 40 3 40 0 114.233 -2.769 -0.029 0.098 0.482 N3 C2 #5 N4 9 3 40 0 122.521 -5.557 -0.008 0.072 0.680 N4 C2 #5 N3 40 3 9 0 122.521 -5.557 -0.029 0.106 0.260 C2 N3 #6 C3 3 9 57 2 117.571 1.791 -0.008 -0.010 0.300 C3 N3 #6 C2 57 9 3 2 117.571 1.791 -0.004 -0.006 0.300 N1 C3 #7 N3 55 57 9 1 123.310 -4.833 0.013 -0.048 0.300 N3 C3 #7 N1 9 57 55 1 123.310 -4.833 -0.004 0.016 0.300 N1 C3 #7 N5 55 57 55 0 123.035 -3.441 0.013 -0.014 0.125 N5 C3 #7 N1 55 57 55 0 123.035 -3.441 -0.003 0.004 0.125 N3 C3 #7 N5 9 57 55 1 113.654 -14.489 -0.004 0.048 0.300 N5 C3 #7 N3 55 57 9 1 113.654 -14.489 -0.003 0.036 0.300 C1 C4 #8 H1 1 1 5 0 111.753 1.204 0.024 0.016 0.227 H1 C4 #8 C1 5 1 1 0 111.753 1.204 0.001 0.000 0.070 C1 C4 #8 H2 1 1 5 0 111.216 0.667 0.024 0.009 0.227 H2 C4 #8 C1 5 1 1 0 111.216 0.667 0.003 0.000 0.070 C1 C4 #8 H3 1 1 5 0 111.173 0.624 0.024 0.008 0.227 H3 C4 #8 C1 5 1 1 0 111.173 0.624 0.003 0.000 0.070 H1 C4 #8 H2 5 1 5 0 107.701 -1.135 0.001 0.000 0.115 H2 C4 #8 H1 5 1 5 0 107.701 -1.135 0.003 -0.001 0.115 H1 C4 #8 H3 5 1 5 0 107.321 -1.515 0.001 -0.001 0.115 H3 C4 #8 H1 5 1 5 0 107.321 -1.515 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 0 112.009 1.460 0.025 0.021 0.227 H4 C5 #9 C1 5 1 1 0 112.009 1.460 0.002 0.001 0.070 C1 C5 #9 H5 1 1 5 0 111.095 0.546 0.025 0.008 0.227 H5 C5 #9 C1 5 1 1 0 111.095 0.546 0.004 0.000 0.070 C1 C5 #9 H6 1 1 5 0 111.129 0.580 0.025 0.008 0.227 H6 C5 #9 C1 5 1 1 0 111.129 0.580 0.003 0.000 0.070 H4 C5 #9 H5 5 1 5 0 107.211 -1.625 0.002 -0.001 0.115 H5 C5 #9 H4 5 1 5 0 107.211 -1.625 0.004 -0.002 0.115 H4 C5 #9 H6 5 1 5 0 107.962 -0.874 0.002 -0.001 0.115 H6 C5 #9 H4 5 1 5 0 107.962 -0.874 0.003 -0.001 0.115 H5 C5 #9 H6 5 1 5 0 107.212 -1.624 0.004 -0.002 0.115 H6 C5 #9 H5 5 1 5 0 107.212 -1.624 0.003 -0.002 0.115 C2 N4 #10 H8 3 40 28 0 124.512 9.704 -0.029 -0.162 0.228 H8 N4 #10 C2 28 40 3 0 124.512 9.704 -0.009 -0.022 0.104 C2 N4 #10 H9 3 40 28 0 118.940 4.132 -0.029 -0.069 0.228 H9 N4 #10 C2 28 40 3 0 118.940 4.132 -0.004 -0.004 0.104 H8 N4 #10 H9 28 40 28 0 116.434 7.274 -0.009 -0.015 0.094 H9 N4 #10 H8 28 40 28 0 116.434 7.274 -0.004 -0.007 0.094 C3 N5 #11 H10 57 55 36 0 115.128 -4.371 -0.003 0.003 0.080 H10 N5 #11 C3 36 55 57 0 115.128 -4.371 -0.003 0.003 0.093 C3 N5 #11 H11 57 55 36 0 124.364 4.865 -0.003 -0.003 0.080 H11 N5 #11 C3 36 55 57 0 124.364 4.865 -0.009 -0.010 0.093 H10 N5 #11 H11 36 55 36 0 120.503 2.774 -0.003 -0.002 0.106 H11 N5 #11 H10 36 55 36 0 120.503 2.774 -0.009 -0.006 0.106 N1 C6 #12 C7 55 37 37 0 121.027 0.864 0.016 0.010 0.300 C7 C6 #12 N1 37 37 55 0 121.027 0.864 0.026 0.017 0.300 N1 C6 #12 C11 55 37 37 0 119.967 -0.196 0.016 -0.002 0.300 C11 C6 #12 N1 37 37 55 0 119.967 -0.196 0.029 -0.004 0.300 C7 C6 #12 C11 37 37 37 0 118.956 -1.021 0.026 0.028 -0.411 C11 C6 #12 C7 37 37 37 0 118.956 -1.021 0.029 0.030 -0.411 C6 C7 #13 C8 37 37 37 0 120.490 0.513 0.026 -0.014 -0.411 C8 C7 #13 C6 37 37 37 0 120.490 0.513 0.025 -0.013 -0.411 C6 C7 #13 H12 37 37 5 0 120.793 0.222 0.026 0.004 0.250 H12 C7 #13 C6 5 37 37 0 120.793 0.222 0.003 0.001 0.279 C8 C7 #13 H12 37 37 5 0 118.712 -1.859 0.025 -0.029 0.250 H12 C7 #13 C8 5 37 37 0 118.712 -1.859 0.003 -0.005 0.279 C7 C8 #14 C9 37 37 37 0 119.907 -0.070 0.025 0.002 -0.411 C9 C8 #14 C7 37 37 37 0 119.907 -0.070 0.020 0.001 -0.411 C7 C8 #14 H13 37 37 5 0 119.934 -0.637 0.025 -0.010 0.250 H13 C8 #14 C7 5 37 37 0 119.934 -0.637 0.005 -0.002 0.279 C9 C8 #14 H13 37 37 5 0 120.159 -0.412 0.020 -0.005 0.250 H13 C8 #14 C9 5 37 37 0 120.159 -0.412 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 0 119.878 1.383 -0.004 -0.007 0.500 C10 C9 #15 CL1 37 37 12 0 119.878 1.383 0.019 0.020 0.300 C8 C9 #15 C10 37 37 37 0 120.248 0.271 0.020 -0.006 -0.411 C10 C9 #15 C8 37 37 37 0 120.248 0.271 0.019 -0.005 -0.411 C9 C10 #16 C11 37 37 37 0 119.775 -0.202 0.019 0.004 -0.411 C11 C10 #16 C9 37 37 37 0 119.775 -0.202 0.024 0.005 -0.411 C9 C10 #16 H14 37 37 5 0 120.233 -0.338 0.019 -0.004 0.250 H14 C10 #16 C9 5 37 37 0 120.233 -0.338 0.005 -0.001 0.279 C11 C10 #16 H14 37 37 5 0 119.992 -0.579 0.024 -0.009 0.250 H14 C10 #16 C11 5 37 37 0 119.992 -0.579 0.005 -0.002 0.279 C6 C11 #17 C10 37 37 37 0 120.612 0.635 0.029 -0.019 -0.411 C10 C11 #17 C6 37 37 37 0 120.612 0.635 0.024 -0.016 -0.411 C6 C11 #17 H15 37 37 5 0 120.333 -0.238 0.029 -0.004 0.250 H15 C11 #17 C6 5 37 37 0 120.333 -0.238 0.004 -0.001 0.279 C10 C11 #17 H15 37 37 5 0 119.052 -1.519 0.024 -0.023 0.250 H15 C11 #17 C10 5 37 37 0 119.052 -1.519 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5299 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.704 0.000 0.020 C1 N1 C6 C3 #7 1 55 37 57 -0.697 0.000 0.020 C3 N1 C6 C1 #3 57 55 37 1 0.690 0.000 0.020 C1 N2 C2 H7 #24 1 40 3 28 -13.779 0.125 0.030 C1 N2 H7 C2 #5 1 40 28 3 12.980 0.111 0.030 C2 N2 H7 C1 #3 3 40 28 1 -13.245 0.115 0.030 N2 C2 N3 N4 #10 40 3 9 40 -0.208 0.000 0.057 N2 C2 N4 N3 #6 40 3 40 9 0.190 0.000 0.057 N3 C2 N4 N2 #4 9 3 40 40 -0.206 0.000 0.057 N1 C3 N3 N5 #11 55 57 9 55 -0.151 0.000 0.080 N1 C3 N5 N3 #6 55 57 55 9 0.150 0.000 0.080 N3 C3 N5 N1 #2 9 57 55 55 -0.138 0.000 0.080 C2 N4 H8 H9 #26 3 40 28 28 -3.523 0.008 0.030 C2 N4 H9 H8 #25 3 40 28 28 3.317 0.007 0.030 H8 N4 H9 C2 #5 28 40 28 3 -3.242 0.007 0.030 C3 N5 H10 H11 #28 57 55 36 36 0.600 0.000 0.020 C3 N5 H11 H10 #27 57 55 36 36 -0.658 0.000 0.020 H10 N5 H11 C3 #7 36 55 36 57 0.631 0.000 0.020 N1 C6 C7 C11 #17 55 37 37 37 -2.251 0.004 0.035 N1 C6 C11 C7 #13 55 37 37 37 2.227 0.004 0.035 C7 C6 C11 N1 #2 37 37 37 55 -2.205 0.004 0.035 C6 C7 C8 H12 #29 37 37 37 5 0.704 0.000 0.015 C6 C7 H12 C8 #14 37 37 5 37 -0.706 0.000 0.015 C8 C7 H12 C6 #12 37 37 5 37 0.691 0.000 0.015 C7 C8 C9 H13 #30 37 37 37 5 0.123 0.000 0.015 C7 C8 H13 C9 #15 37 37 5 37 -0.123 0.000 0.015 C9 C8 H13 C7 #13 37 37 5 37 0.123 0.000 0.015 CL1 C9 C8 C10 #16 12 37 37 37 0.391 0.000 0.035 CL1 C9 C10 C8 #14 12 37 37 37 -0.391 0.000 0.035 C8 C9 C10 CL1 #1 37 37 37 12 0.393 0.000 0.035 C9 C10 C11 H14 #31 37 37 37 5 -0.170 0.000 0.015 C9 C10 H14 C11 #17 37 37 5 37 0.171 0.000 0.015 C11 C10 H14 C9 #15 37 37 5 37 -0.170 0.000 0.015 C6 C11 C10 H15 #32 37 37 37 5 0.623 0.000 0.015 C6 C11 H15 C10 #16 37 37 5 37 -0.621 0.000 0.015 C10 C11 H15 C6 #12 37 37 5 37 0.613 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3875 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -179.871 0.000 0.000 7.000 0.000 CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.013 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.818 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.378 0.000 0.000 7.000 0.000 N1 C1 #3 N2 #4 C2 55 1 40 3 0 25.057 0.157 0.000 0.000 0.250 N1 C1 #3 N2 #4 H7 55 1 40 28 0 -170.408 0.015 0.000 0.000 0.250 N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.422 0.018 0.000 0.000 0.300 N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.980 0.016 0.000 0.000 0.300 N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.690 0.017 0.000 0.000 0.300 N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.451 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.681 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.400 0.004 0.000 0.000 0.300 N1 C3 #7 N3 #6 C2 55 57 9 3 1 9.457 0.049 0.000 1.800 0.000 N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.859 0.000 0.273 8.025 0.692 N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.868 0.966 0.273 8.025 0.692 N1 C6 #12 C7 #13 C8 55 37 37 37 0 178.612 0.004 0.000 7.000 0.000 N1 C6 #12 C7 #13 H12 55 37 37 5 0 -0.568 0.001 0.000 7.000 0.000 N1 C6 #12 C11 #17 C10 55 37 37 37 0 -178.695 0.004 0.000 7.000 0.000 N1 C6 #12 C11 #17 H15 55 37 37 5 0 2.027 0.009 0.000 7.000 0.000 C1 N1 #2 C3 #7 N3 1 55 57 9 0 3.425 0.036 0.000 10.000 0.000 C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.755 0.038 -0.428 12.044 0.000 C1 N1 #2 C6 #12 C7 1 55 37 37 0 83.016 4.729 0.000 4.800 0.000 C1 N1 #2 C6 #12 C11 1 55 37 37 0 -99.583 4.667 0.000 4.800 0.000 C1 N2 #4 C2 #5 N3 1 40 3 9 0 -15.595 0.282 0.000 3.900 0.000 C1 N2 #4 C2 #5 N4 1 40 3 40 0 164.177 0.290 0.000 3.900 0.000 N2 C1 #3 N1 #2 C3 40 1 55 57 0 -19.030 0.000 0.000 0.000 0.000 N2 C1 #3 N1 #2 C6 40 1 55 37 0 161.783 0.000 0.000 0.000 0.000 N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.310 0.009 0.000 0.000 0.300 N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.288 0.008 0.000 0.000 0.300 N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.422 0.009 0.000 0.000 0.300 N2 C1 #3 C5 #9 H4 40 1 1 5 0 176.694 0.002 0.000 0.000 0.300 N2 C1 #3 C5 #9 H5 40 1 1 5 0 56.827 0.002 0.000 0.000 0.300 N2 C1 #3 C5 #9 H6 40 1 1 5 0 -62.454 0.001 0.000 0.000 0.300 N2 C2 #5 N3 #6 C3 40 3 9 57 0 -3.619 0.064 0.000 16.000 0.000 N2 C2 #5 N4 #10 H8 40 3 40 28 0 4.150 1.322 0.508 2.985 0.809 N2 C2 #5 N4 #10 H9 40 3 40 28 0 -179.876 0.000 0.508 2.985 0.809 C2 N2 #4 C1 #3 C4 3 40 1 1 0 -94.118 0.152 0.000 0.000 0.250 C2 N2 #4 C1 #3 C5 3 40 1 1 0 145.969 0.151 0.000 0.000 0.250 C2 N3 #6 C3 #7 N5 3 9 57 55 1 -170.379 0.050 0.000 1.800 0.000 N3 C2 #5 N2 #4 H7 9 3 40 28 0 -179.812 0.000 1.045 3.785 -0.291 N3 C2 #5 N4 #10 H8 9 3 40 28 0 -176.076 0.016 1.045 3.785 -0.291 N3 C2 #5 N4 #10 H9 9 3 40 28 0 -0.102 0.754 1.045 3.785 -0.291 N3 C3 #7 N1 #2 C6 9 57 55 37 0 -177.380 0.021 0.000 10.000 0.000 N3 C3 #7 N5 #11 H10 9 57 55 36 2 -0.023 0.000 0.000 4.800 0.000 N3 C3 #7 N5 #11 H11 9 57 55 36 2 -179.296 0.001 0.000 4.800 0.000 C3 N1 #2 C1 #3 C4 57 55 1 1 0 98.842 0.000 0.000 0.000 0.000 C3 N1 #2 C1 #3 C5 57 55 1 1 0 -137.038 0.000 0.000 0.000 0.000 C3 N1 #2 C6 #12 C7 57 55 37 37 0 -96.187 4.744 0.000 4.800 0.000 C3 N1 #2 C6 #12 C11 57 55 37 37 0 81.214 4.688 0.000 4.800 0.000 C3 N3 #6 C2 #5 N4 57 9 3 40 0 176.628 0.055 0.000 16.000 0.000 C4 C1 #3 N1 #2 C6 1 1 55 37 0 -80.346 0.000 0.000 0.000 0.000 C4 C1 #3 N2 #4 H7 1 1 40 28 0 70.418 0.018 0.000 0.000 0.250 C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.391 0.030 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.477 -0.014 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264 C5 C1 #3 N1 #2 C6 1 1 55 37 0 43.774 0.000 0.000 0.000 0.000 C5 C1 #3 N2 #4 H7 1 1 40 28 0 -49.495 0.018 0.000 0.000 0.250 C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.443 0.077 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.845 0.001 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.445 -0.052 0.639 -0.630 0.264 N4 C2 #5 N2 #4 H7 40 3 40 28 0 -0.040 1.317 0.508 2.985 0.809 N5 C3 #7 N1 #2 C6 55 57 55 37 0 2.440 0.018 0.000 10.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.415 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.727 0.000 0.000 7.000 0.000 C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.520 0.001 0.000 7.000 0.000 C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.283 0.001 0.000 7.000 0.000 C7 C6 #12 C11 #17 C10 37 37 37 37 0 -1.240 0.003 0.000 7.000 0.000 C7 C6 #12 C11 #17 H15 37 37 37 5 0 179.482 0.001 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.324 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 C11 37 37 37 37 0 1.186 0.003 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.271 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H14 37 37 37 5 0 -179.925 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.783 0.003 0.000 7.000 0.000 C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.808 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.534 0.000 0.000 7.000 0.000 C11 C6 #12 C7 #13 H12 37 37 37 5 0 -177.995 0.009 0.000 7.000 0.000 H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.076 0.002 0.000 7.000 0.000 H14 C10 #16 C11 #17 H15 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 24.8034 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -272.174 31.276 69.798 -38.523 -325.479 22.030 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #2 2.672 2.590 4.009 -1.419 -34.866 3.846 0.068 N3 #6 C1 #3 2.835 1.437 2.468 -1.031 -48.244 3.867 0.069 C3 #7 N2 #4 2.638 3.441 5.151 -1.711 -69.045 3.890 0.070 C4 #8 C2 #5 3.254 0.245 0.731 -0.486 0.000 3.961 0.068 C4 #8 N3 #6 3.647 -0.058 0.145 -0.203 0.000 3.867 0.069 C4 #8 C3 #7 3.340 0.094 0.474 -0.380 0.000 3.914 0.068 C5 #9 C2 #5 3.607 -0.031 0.219 -0.250 0.000 3.961 0.068 C5 #9 N3 #6 4.120 -0.061 0.030 -0.091 0.000 3.867 0.069 C5 #9 C3 #7 3.637 -0.048 0.171 -0.219 0.000 3.914 0.068 N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.165 3.791 0.071 N4 #10 C1 #3 3.591 -0.039 0.205 -0.245 -49.914 3.914 0.070 N4 #10 C3 #7 3.501 -0.018 0.260 -0.278 -54.238 3.890 0.070 N4 #10 C4 #8 4.219 -0.059 0.026 -0.085 0.000 3.914 0.070 N5 #11 C1 #3 3.678 -0.065 0.110 -0.174 -43.271 3.819 0.068 N5 #11 N2 #4 3.943 -0.067 0.043 -0.110 51.386 3.791 0.071 N5 #11 C2 #5 3.392 0.014 0.320 -0.306 -30.020 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 3.618 -0.005 0.280 -0.285 -19.408 4.055 0.068 C6 #12 C2 #5 4.032 -0.067 0.082 -0.148 15.615 4.095 0.067 C6 #12 N3 #6 3.581 -0.004 0.275 -0.280 -15.582 4.015 0.066 C6 #12 C4 #8 3.188 0.569 1.222 -0.654 0.000 4.075 0.067 C6 #12 C5 #9 2.917 1.838 2.993 -1.156 0.000 4.075 0.067 C6 #12 N5 #11 2.715 2.938 4.440 -1.501 -23.712 3.975 0.064 C7 #13 CL1 #1 3.997 -0.130 0.215 -0.344 1.634 4.142 0.136 C7 #13 C1 #3 3.273 0.369 0.921 -0.552 -9.653 4.075 0.067 C7 #13 N2 #4 4.557 -0.048 0.015 -0.063 8.857 4.055 0.068 C7 #13 N3 #6 4.480 -0.049 0.016 -0.065 7.158 4.015 0.066 C7 #13 C3 #7 3.253 0.374 0.925 -0.552 -10.289 4.055 0.066 C7 #13 C4 #8 3.366 0.213 0.674 -0.460 0.000 4.075 0.067 C7 #13 C5 #9 3.783 -0.047 0.169 -0.216 0.000 4.075 0.067 C7 #13 N5 #11 3.441 0.051 0.380 -0.328 10.763 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 4.542 -0.049 0.016 -0.065 -9.314 4.075 0.067 C8 #14 C3 #7 4.482 -0.050 0.018 -0.068 -9.999 4.055 0.066 C8 #14 C4 #8 4.634 -0.045 0.012 -0.057 0.000 4.075 0.067 C8 #14 N5 #11 4.423 -0.048 0.016 -0.064 8.401 3.975 0.064 C9 #15 N1 #2 4.171 -0.059 0.034 -0.094 -9.648 3.975 0.064 C9 #15 C6 #12 2.804 3.833 5.646 -1.813 5.390 4.193 0.068 C10 #16 N1 #2 3.678 -0.043 0.170 -0.213 6.943 3.975 0.064 C10 #16 C1 #3 4.630 -0.045 0.013 -0.057 -9.138 4.075 0.067 C10 #16 C3 #7 4.392 -0.055 0.023 -0.078 -10.203 4.055 0.066 C10 #16 C5 #9 4.409 -0.055 0.024 -0.079 0.000 4.075 0.067 C10 #16 N5 #11 4.275 -0.055 0.025 -0.080 8.688 3.975 0.064 C10 #16 C7 #13 2.793 3.986 5.846 -1.860 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 3.395 0.177 0.613 -0.436 -9.312 4.075 0.067 C11 #17 N2 #4 4.390 -0.056 0.024 -0.081 9.189 4.055 0.068 C11 #17 N3 #6 4.347 -0.055 0.024 -0.079 7.375 4.015 0.066 C11 #17 C3 #7 3.126 0.704 1.416 -0.713 -10.701 4.055 0.066 C11 #17 C4 #8 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067 C11 #17 C5 #9 3.341 0.251 0.734 -0.484 0.000 4.075 0.067 C11 #17 N5 #11 3.248 0.258 0.735 -0.477 11.393 3.975 0.064 C11 #17 C8 #14 2.789 4.034 5.909 -1.875 1.974 4.193 0.068 H1 #18 N1 #2 2.825 0.098 0.321 -0.222 0.000 3.409 0.033 H1 #18 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030 H1 #18 C5 #9 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H1 #18 C6 #12 3.056 0.129 0.328 -0.200 0.000 3.793 0.025 H1 #18 C7 #13 2.861 0.354 0.660 -0.305 0.000 3.793 0.025 H1 #18 C8 #14 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H2 #19 N1 #2 2.675 0.268 0.584 -0.316 0.000 3.409 0.033 H2 #19 N2 #4 2.730 0.347 0.681 -0.334 0.000 3.563 0.030 H2 #19 C2 #5 3.137 0.025 0.168 -0.143 0.000 3.633 0.027 H2 #19 N3 #6 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031 H2 #19 C3 #7 3.158 0.002 0.129 -0.126 0.000 3.563 0.029 H2 #19 C5 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #19 C6 #12 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025 H2 #19 C7 #13 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H3 #20 N1 #2 3.426 -0.033 0.031 -0.063 0.000 3.409 0.033 H3 #20 N2 #4 2.628 0.573 0.998 -0.426 0.000 3.563 0.030 H3 #20 C2 #5 3.603 -0.027 0.031 -0.058 0.000 3.633 0.027 H3 #20 C5 #9 2.820 0.234 0.508 -0.273 0.000 3.599 0.028 H4 #21 N1 #2 2.831 0.094 0.313 -0.219 0.000 3.409 0.033 H4 #21 N2 #4 3.368 -0.025 0.061 -0.086 0.000 3.563 0.030 H4 #21 C4 #8 2.784 0.285 0.581 -0.297 0.000 3.599 0.028 H4 #21 C6 #12 2.740 0.610 1.013 -0.403 0.000 3.793 0.025 H4 #21 C7 #13 3.327 0.009 0.125 -0.115 0.000 3.793 0.025 H4 #21 C10 #16 3.881 -0.024 0.018 -0.042 0.000 3.793 0.025 H4 #21 C11 #17 3.095 0.102 0.286 -0.184 0.000 3.793 0.025 H4 #21 H1 #18 2.567 0.019 0.130 -0.112 0.000 2.970 0.022 H5 #22 N1 #2 3.450 -0.032 0.028 -0.061 0.000 3.409 0.033 H5 #22 N2 #4 2.641 0.540 0.953 -0.413 0.000 3.563 0.030 H5 #22 C4 #8 2.795 0.268 0.557 -0.289 0.000 3.599 0.028 H5 #22 C6 #12 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #22 H1 #18 3.109 -0.020 0.012 -0.032 0.000 2.970 0.022 H5 #22 H3 #20 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022 H6 #23 N1 #2 2.742 0.178 0.447 -0.270 0.000 3.409 0.033 H6 #23 N2 #4 2.686 0.434 0.805 -0.371 0.000 3.563 0.030 H6 #23 C2 #5 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027 H6 #23 C3 #7 3.691 -0.027 0.018 -0.046 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 3.101 0.098 0.280 -0.182 0.000 3.793 0.025 H6 #23 C11 #17 3.098 0.100 0.283 -0.183 0.000 3.793 0.025 H7 #24 N1 #2 3.283 -0.034 0.021 -0.054 -20.711 3.146 0.036 H7 #24 C4 #8 2.772 0.059 0.255 -0.196 0.000 3.276 0.033 H7 #24 C5 #9 2.605 0.217 0.509 -0.292 0.000 3.276 0.033 H7 #24 N4 #10 2.400 -0.011 0.048 -0.059 -34.559 2.602 0.017 H7 #24 H3 #20 2.577 -0.014 0.058 -0.071 0.000 2.792 0.021 H7 #24 H5 #22 2.412 0.019 0.128 -0.110 0.000 2.792 0.021 H7 #24 H6 #23 2.930 -0.019 0.011 -0.031 0.000 2.792 0.021 H8 #25 N2 #4 2.493 -0.016 0.030 -0.046 -32.085 2.602 0.017 H8 #25 H7 #24 2.209 0.040 0.168 -0.129 23.516 2.614 0.022 H9 #26 N3 #6 2.528 -0.018 0.021 -0.038 -25.152 2.561 0.018 H10 #27 N1 #2 3.199 -0.035 0.029 -0.064 -23.900 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 2.304 -0.004 0.066 -0.070 -30.992 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 2.474 0.722 1.214 -0.493 20.664 3.403 0.031 H11 #28 C7 #13 3.009 0.005 0.144 -0.140 -7.327 3.403 0.031 H11 #28 C10 #16 3.594 -0.028 0.015 -0.044 -6.152 3.403 0.031 H11 #28 C11 #17 2.825 0.090 0.300 -0.210 -7.795 3.403 0.031 H12 #29 N1 #2 2.673 0.272 0.590 -0.318 -9.508 3.409 0.033 H12 #29 C1 #3 3.312 -0.017 0.080 -0.097 12.722 3.599 0.028 H12 #29 C3 #7 3.394 -0.026 0.053 -0.079 13.159 3.563 0.029 H12 #29 C4 #8 2.948 0.107 0.312 -0.205 0.000 3.599 0.028 H12 #29 N5 #11 3.685 -0.027 0.012 -0.039 -10.060 3.409 0.033 H12 #29 C9 #15 3.394 -0.003 0.098 -0.101 1.920 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 -0.099 -1.620 3.793 0.025 H12 #29 H1 #18 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H12 #29 H2 #19 2.861 -0.020 0.035 -0.055 0.000 2.970 0.022 H13 #30 CL1 #1 2.849 0.600 1.185 -0.585 -2.281 3.713 0.053 H13 #30 C6 #12 3.415 -0.006 0.091 -0.097 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 0.018 -0.042 -1.902 3.793 0.025 H13 #30 H12 #29 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H14 #31 CL1 #1 2.850 0.597 1.181 -0.584 -2.280 3.713 0.053 H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.760 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 2.647 0.314 0.652 -0.338 -9.597 3.409 0.033 H15 #32 C1 #3 3.507 -0.027 0.039 -0.066 12.023 3.599 0.028 H15 #32 C3 #7 3.173 -0.001 0.121 -0.122 14.060 3.563 0.029 H15 #32 C5 #9 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028 H15 #32 N5 #11 3.367 -0.033 0.038 -0.071 -10.996 3.409 0.033 H15 #32 C7 #13 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H15 #32 C8 #14 3.878 -0.024 0.018 -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 2.737 -0.013 0.060 -0.074 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: DABHAP : N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 9909908391 MOL halgren O E = -60.5615 G = 8.14E-07 MMFF94S 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) -60.56143 Bond Stretching 2.30037 Angle Bending 19.89832 Out-of-Plane Bending 0.25298 Stretch-Bend 0.02977 Bond Torsion Rotatable Bonds 4.64218 Ring Bonds 0.08406 Total Torsion 4.72625 Nonbonded vdW Repulsion 71.96034 vdW Attraction -37.40579 Net vdW 34.55455 Electrostatic -122.32366 RMS gradient = 3.57E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573 C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.228 5.573 C1 #1 N7 #7 37 40 0 1.382 1.398 -0.016 0.113 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.208 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 0.175 5.573 C3 #3 H3 #22 37 5 0 1.087 1.084 0.003 0.005 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573 C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.201 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 1.011 1.018 -0.007 0.024 6.576 N7 #7 H71 #26 40 28 0 1.011 1.018 -0.007 0.025 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 0.016 4.465 N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.021 10.077 C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.131 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 1.385 1.360 0.025 0.264 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 0.025 6.576 O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047 C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.3004 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.980 119.977 -0.997 0.015 0.669 C2 C1 #1 N7 37 37 40 0 120.467 121.633 -1.166 0.031 1.045 C6 C1 #1 N7 37 37 40 0 120.482 121.633 -1.151 0.031 1.045 C1 C2 #2 C3 37 37 37 0 120.878 119.977 0.901 0.012 0.669 C1 C2 #2 H2 37 37 5 0 120.108 120.571 -0.463 0.003 0.563 C3 C2 #2 H2 37 37 5 0 119.014 120.571 -1.557 0.030 0.563 C2 C3 #3 C4 37 37 37 0 119.290 119.977 -0.687 0.007 0.669 C2 C3 #3 H3 37 37 5 0 119.619 120.571 -0.952 0.011 0.563 C4 C3 #3 H3 37 37 5 0 121.091 120.571 0.520 0.003 0.563 C3 C4 #4 C5 37 37 37 0 120.674 119.977 0.697 0.007 0.669 C3 C4 #4 S8 37 37 18 0 120.224 113.991 6.233 0.838 1.029 C5 C4 #4 S8 37 37 18 0 119.092 113.991 5.101 0.566 1.029 C4 C5 #5 C6 37 37 37 0 119.370 119.977 -0.607 0.005 0.669 C4 C5 #5 H5 37 37 5 0 120.765 120.571 0.194 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.864 120.571 -0.707 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.795 119.977 0.818 0.010 0.669 C1 C6 #6 H6 37 37 5 0 120.092 120.571 -0.479 0.003 0.563 C5 C6 #6 H6 37 37 5 0 119.112 120.571 -1.459 0.027 0.563 C1 N7 #7 H7 37 40 28 0 120.357 110.288 10.069 1.368 0.662 C1 N7 #7 H71 37 40 28 0 120.469 110.288 10.181 1.397 0.662 H7 N7 #7 H71 28 40 28 0 118.018 109.160 8.858 0.904 0.560 C4 S8 #8 O9 37 18 32 0 107.585 105.280 2.305 0.172 1.497 C4 S8 #8 O10 37 18 32 0 105.361 105.280 0.081 0.000 1.497 C4 S8 #8 N11 37 18 9 0 104.794 102.378 2.416 0.171 1.358 O9 S8 #8 O10 32 18 32 0 119.941 120.924 -0.983 0.033 1.569 O9 S8 #8 N11 32 18 9 0 109.663 109.945 -0.282 0.003 1.583 O10 S8 #8 N11 32 18 9 0 108.406 109.945 -1.539 0.083 1.583 S8 N11 #11 C12 18 9 3 0 124.373 114.743 9.630 2.285 1.205 N11 C12 #12 C13 9 3 2 1 128.680 122.253 6.427 0.719 0.831 N11 C12 #12 N17 9 3 40 0 117.082 128.078 -10.996 2.409 0.844 C13 C12 #12 N17 2 3 40 1 114.235 123.437 -9.202 1.798 0.910 C12 C13 #13 C14 3 2 2 1 117.474 111.297 6.177 0.436 0.545 C12 C13 #13 H13 3 2 5 1 121.944 117.291 4.653 0.224 0.487 C14 C13 #13 H13 2 2 5 0 120.581 121.004 -0.423 0.002 0.535 C13 C14 #14 N15 2 2 9 1 124.878 123.536 1.342 0.038 0.960 C13 C14 #14 O18 2 2 6 0 115.753 121.267 -5.514 0.773 1.117 N15 C14 #14 O18 9 2 6 1 119.369 120.520 -1.151 0.036 1.214 C14 N15 #15 C16 2 9 3 1 117.063 109.856 7.207 1.343 1.242 N15 C16 #16 N17 9 3 40 0 122.778 128.078 -5.300 0.539 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 0 118.322 118.457 -0.135 0.000 0.979 C12 N17 #17 C16 3 40 3 0 123.562 128.240 -4.678 0.438 0.883 C12 N17 #17 H17 3 40 28 0 116.422 114.808 1.614 0.040 0.700 C16 N17 #17 H17 3 40 28 0 120.015 114.808 5.207 0.401 0.700 C14 O18 #18 C19 2 6 1 0 114.348 103.614 10.734 2.259 0.967 O18 C19 #19 H19 6 1 5 0 111.084 108.577 2.507 0.106 0.781 O18 C19 #19 H191 6 1 5 0 107.815 108.577 -0.762 0.010 0.781 O18 C19 #19 H192 6 1 5 0 111.113 108.577 2.536 0.108 0.781 H19 C19 #19 H191 5 1 5 0 107.831 108.836 -1.005 0.011 0.516 H19 C19 #19 H192 5 1 5 0 110.988 108.836 2.152 0.052 0.516 H191 C19 #19 H192 5 1 5 0 107.844 108.836 -0.992 0.011 0.516 C16 C20 #20 H20 3 1 5 0 110.743 108.385 2.358 0.078 0.650 C16 C20 #20 H201 3 1 5 0 109.462 108.385 1.077 0.016 0.650 C16 C20 #20 H202 3 1 5 0 109.271 108.385 0.886 0.011 0.650 H20 C20 #20 H201 5 1 5 0 109.147 108.836 0.311 0.001 0.516 H20 C20 #20 H202 5 1 5 0 109.159 108.836 0.323 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 = 19.8983 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.980 -0.997 0.025 0.025 -0.411 C6 C1 #1 C2 37 37 37 0 118.980 -0.997 0.024 0.025 -0.411 C2 C1 #1 N7 37 37 40 0 120.467 -1.166 0.025 -0.031 0.429 N7 C1 #1 C2 40 37 37 0 120.467 -1.166 -0.016 0.041 0.901 C6 C1 #1 N7 37 37 40 0 120.482 -1.151 0.024 -0.030 0.429 N7 C1 #1 C6 40 37 37 0 120.482 -1.151 -0.016 0.041 0.901 C1 C2 #2 C3 37 37 37 0 120.878 0.901 0.025 -0.023 -0.411 C3 C2 #2 C1 37 37 37 0 120.878 0.901 0.023 -0.022 -0.411 C1 C2 #2 H2 37 37 5 0 120.108 -0.463 0.025 -0.007 0.250 H2 C2 #2 C1 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 119.014 -1.557 0.023 -0.023 0.250 H2 C2 #2 C3 5 37 37 0 119.014 -1.557 0.003 -0.004 0.279 C2 C3 #3 C4 37 37 37 0 119.290 -0.687 0.023 0.017 -0.411 C4 C3 #3 C2 37 37 37 0 119.290 -0.687 0.021 0.015 -0.411 C2 C3 #3 H3 37 37 5 0 119.619 -0.952 0.023 -0.014 0.250 H3 C3 #3 C2 5 37 37 0 119.619 -0.952 0.003 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 121.091 0.520 0.021 0.007 0.250 H3 C3 #3 C4 5 37 37 0 121.091 0.520 0.003 0.001 0.279 C3 C4 #4 C5 37 37 37 0 120.674 0.697 0.021 -0.015 -0.411 C5 C4 #4 C3 37 37 37 0 120.674 0.697 0.023 -0.016 -0.411 C3 C4 #4 S8 37 37 18 0 120.224 6.233 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.224 6.233 0.013 0.103 0.500 C5 C4 #4 S8 37 37 18 0 119.092 5.101 0.023 0.087 0.300 S8 C4 #4 C5 18 37 37 0 119.092 5.101 0.013 0.084 0.500 C4 C5 #5 C6 37 37 37 0 119.370 -0.607 0.023 0.014 -0.411 C6 C5 #5 C4 37 37 37 0 119.370 -0.607 0.023 0.014 -0.411 C4 C5 #5 H5 37 37 5 0 120.765 0.194 0.023 0.003 0.250 H5 C5 #5 C4 5 37 37 0 120.765 0.194 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.864 -0.707 0.023 -0.010 0.250 H5 C5 #5 C6 5 37 37 0 119.864 -0.707 0.003 -0.002 0.279 C1 C6 #6 C5 37 37 37 0 120.795 0.818 0.024 -0.021 -0.411 C5 C6 #6 C1 37 37 37 0 120.795 0.818 0.023 -0.019 -0.411 C1 C6 #6 H6 37 37 5 0 120.092 -0.479 0.024 -0.007 0.250 H6 C6 #6 C1 5 37 37 0 120.092 -0.479 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.112 -1.459 0.023 -0.021 0.250 H6 C6 #6 C5 5 37 37 0 119.112 -1.459 0.003 -0.003 0.279 C1 N7 #7 H7 37 40 28 0 120.357 10.069 -0.016 -0.168 0.423 H7 N7 #7 C1 28 40 37 0 120.357 10.069 -0.007 -0.033 0.186 C1 N7 #7 H71 37 40 28 0 120.469 10.181 -0.016 -0.170 0.423 H71 N7 #7 C1 28 40 37 0 120.469 10.181 -0.007 -0.034 0.186 H7 N7 #7 H71 28 40 28 0 118.018 8.858 -0.007 -0.015 0.094 H71 N7 #7 H7 28 40 28 0 118.018 8.858 -0.007 -0.015 0.094 C4 S8 #8 O9 37 18 32 0 107.585 2.305 0.013 0.023 0.300 O9 S8 #8 C4 32 18 37 0 107.585 2.305 0.000 0.001 0.300 C4 S8 #8 O10 37 18 32 0 105.361 0.081 0.013 0.001 0.300 O10 S8 #8 C4 32 18 37 0 105.361 0.081 0.000 0.000 0.300 C4 S8 #8 N11 37 18 9 0 104.794 2.416 0.013 0.024 0.300 N11 S8 #8 C4 9 18 37 0 104.794 2.416 -0.007 -0.013 0.300 O9 S8 #8 O10 32 18 32 0 119.941 -0.983 0.000 0.000 0.404 O10 S8 #8 O9 32 18 32 0 119.941 -0.983 0.000 0.000 0.404 O9 S8 #8 N11 32 18 9 0 109.663 -0.282 0.000 0.000 0.300 N11 S8 #8 O9 9 18 32 0 109.663 -0.282 -0.007 0.002 0.300 O10 S8 #8 N11 32 18 9 0 108.406 -1.539 0.000 0.000 0.300 N11 S8 #8 O10 9 18 32 0 108.406 -1.539 -0.007 0.008 0.300 S8 N11 #11 C12 18 9 3 0 124.373 9.630 -0.007 -0.086 0.500 C12 N11 #11 S8 3 9 18 0 124.373 9.630 0.005 0.039 0.300 N11 C12 #12 C13 9 3 2 1 128.680 6.427 0.005 0.053 0.610 C13 C12 #12 N11 2 3 9 1 128.680 6.427 0.020 0.075 0.227 N11 C12 #12 N17 9 3 40 0 117.082 -10.996 0.005 -0.102 0.680 N17 C12 #12 N11 40 3 9 0 117.082 -10.996 0.001 -0.004 0.260 C13 C12 #12 N17 2 3 40 1 114.235 -9.202 0.020 -0.142 0.300 N17 C12 #12 C13 40 3 2 1 114.235 -9.202 0.001 -0.004 0.300 C12 C13 #13 C14 3 2 2 2 117.474 6.177 0.020 0.035 0.112 C14 C13 #13 C12 2 2 3 2 117.474 6.177 0.013 0.030 0.155 C12 C13 #13 H13 3 2 5 1 121.944 4.653 0.020 0.063 0.264 H13 C13 #13 C12 5 2 3 1 121.944 4.653 -0.004 -0.008 0.156 C14 C13 #13 H13 2 2 5 0 120.581 -0.423 0.013 -0.003 0.207 H13 C13 #13 C14 5 2 2 0 120.581 -0.423 -0.004 0.001 0.157 C13 C14 #14 N15 2 2 9 2 124.878 1.342 0.013 0.013 0.300 N15 C14 #14 C13 9 2 2 2 124.878 1.342 0.025 0.025 0.300 C13 C14 #14 O18 2 2 6 0 115.753 -5.514 0.013 -0.020 0.118 O18 C14 #14 C13 6 2 2 0 115.753 -5.514 0.018 -0.143 0.576 N15 C14 #14 O18 9 2 6 2 119.369 -1.151 0.025 -0.021 0.300 O18 C14 #14 N15 6 2 9 2 119.369 -1.151 0.018 -0.016 0.300 C14 N15 #15 C16 2 9 3 1 117.063 7.207 0.025 0.133 0.300 C16 N15 #15 C14 3 9 2 1 117.063 7.207 0.011 0.058 0.300 N15 C16 #16 N17 9 3 40 0 122.778 -5.300 0.011 -0.097 0.680 N17 C16 #16 N15 40 3 9 0 122.778 -5.300 -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 0 118.322 -0.135 -0.002 0.000 0.300 C20 C16 #16 N17 1 3 40 0 118.322 -0.135 0.013 -0.001 0.300 C12 N17 #17 C16 3 40 3 0 123.562 -4.678 0.001 -0.002 0.300 C16 N17 #17 C12 3 40 3 0 123.562 -4.678 -0.002 0.008 0.300 C12 N17 #17 H17 3 40 28 0 116.422 1.614 0.001 0.001 0.228 H17 N17 #17 C12 28 40 3 0 116.422 1.614 -0.007 -0.003 0.104 C16 N17 #17 H17 3 40 28 0 120.015 5.207 -0.002 -0.007 0.228 H17 N17 #17 C16 28 40 3 0 120.015 5.207 -0.007 -0.010 0.104 C14 O18 #18 C19 2 6 1 0 114.348 10.734 0.018 0.181 0.375 C19 O18 #18 C14 1 6 2 0 114.348 10.734 0.006 0.024 0.157 O18 C19 #19 H19 6 1 5 0 111.084 2.507 0.006 0.016 0.436 H19 C19 #19 O18 5 1 6 0 111.084 2.507 0.002 0.000 0.013 O18 C19 #19 H191 6 1 5 0 107.815 -0.762 0.006 -0.005 0.436 H191 C19 #19 O18 5 1 6 0 107.815 -0.762 0.001 0.000 0.013 O18 C19 #19 H192 6 1 5 0 111.113 2.536 0.006 0.016 0.436 H192 C19 #19 O18 5 1 6 0 111.113 2.536 0.002 0.000 0.013 H19 C19 #19 H191 5 1 5 0 107.831 -1.005 0.002 -0.001 0.115 H191 C19 #19 H19 5 1 5 0 107.831 -1.005 0.001 0.000 0.115 H19 C19 #19 H192 5 1 5 0 110.988 2.152 0.002 0.001 0.115 H192 C19 #19 H19 5 1 5 0 110.988 2.152 0.002 0.001 0.115 H191 C19 #19 H192 5 1 5 0 107.844 -0.992 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 107.844 -0.992 0.002 -0.001 0.115 C16 C20 #20 H20 3 1 5 0 110.743 2.358 0.013 0.012 0.157 H20 C20 #20 C16 5 1 3 0 110.743 2.358 0.000 0.000 0.115 C16 C20 #20 H201 3 1 5 0 109.462 1.077 0.013 0.006 0.157 H201 C20 #20 C16 5 1 3 0 109.462 1.077 0.001 0.000 0.115 C16 C20 #20 H202 3 1 5 0 109.271 0.886 0.013 0.005 0.157 H202 C20 #20 C16 5 1 3 0 109.271 0.886 0.001 0.000 0.115 H20 C20 #20 H201 5 1 5 0 109.147 0.311 0.000 0.000 0.115 H201 C20 #20 H20 5 1 5 0 109.147 0.311 0.001 0.000 0.115 H20 C20 #20 H202 5 1 5 0 109.159 0.323 0.000 0.000 0.115 H202 C20 #20 H20 5 1 5 0 109.159 0.323 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 = 0.0298 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.618 0.007 0.046 C2 C1 N7 C6 #6 37 37 40 37 2.657 0.007 0.046 C6 C1 N7 C2 #2 37 37 40 37 -2.658 0.007 0.046 C1 C2 C3 H2 #21 37 37 37 5 -0.140 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.139 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.137 0.000 0.015 C2 C3 C4 H3 #22 37 37 37 5 0.156 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.157 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.159 0.000 0.015 C3 C4 C5 S8 #8 37 37 37 18 1.003 0.001 0.035 C3 C4 S8 C5 #5 37 37 18 37 -0.999 0.001 0.035 C5 C4 S8 C3 #3 37 37 18 37 0.988 0.001 0.035 C4 C5 C6 H5 #23 37 37 37 5 -0.283 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.287 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 -0.284 0.000 0.015 C1 C6 C5 H6 #24 37 37 37 5 0.232 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.230 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.228 0.000 0.015 C1 N7 H7 H71 #26 37 40 28 28 -10.777 0.076 0.030 C1 N7 H71 H7 #25 37 40 28 28 10.790 0.077 0.030 H7 N7 H71 C1 #1 28 40 28 37 -10.531 0.073 0.030 N11 C12 C13 N17 #17 9 3 2 40 -0.551 0.001 0.130 N11 C12 N17 C13 #13 9 3 40 2 0.483 0.001 0.130 C13 C12 N17 N11 #11 2 3 40 9 -0.471 0.001 0.130 C12 C13 C14 H13 #27 3 2 2 5 -0.451 0.000 0.012 C12 C13 H13 C14 #14 3 2 5 2 0.471 0.000 0.012 C14 C13 H13 C12 #12 2 2 5 3 -0.465 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 0.344 0.000 0.130 N15 C16 C20 N17 #17 9 3 1 40 -0.331 0.000 0.130 N17 C16 C20 N15 #15 40 3 1 9 0.329 0.000 0.130 C12 N17 C16 H17 #28 3 40 3 28 0.314 0.000 0.030 C12 N17 H17 C16 #16 3 40 28 3 -0.292 0.000 0.030 C16 N17 H17 C12 #12 3 40 28 3 0.302 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2530 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.771 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 179.408 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.619 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.055 0.002 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -1.203 0.003 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.066 0.002 0.000 7.000 0.000 C2 C1 #1 N7 #7 H7 37 37 40 28 0 7.603 3.691 0.698 2.542 3.072 C2 C1 #1 N7 #7 H71 37 37 40 28 0 175.073 0.071 0.698 2.542 3.072 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.169 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.670 0.004 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.280 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 178.242 0.007 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.094 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.577 0.000 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 12.665 -0.763 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -116.388 -1.427 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 9 0 129.330 -1.000 0.000 -1.200 -0.300 C4 C3 #3 C2 #2 H2 37 37 37 5 0 179.389 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.647 0.000 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.914 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.192 -0.134 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.755 -0.922 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.527 -0.716 0.000 -1.200 -0.300 C5 C6 #6 C1 #1 N7 37 37 37 40 0 -178.164 0.007 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -178.882 0.003 0.000 7.000 0.000 C6 C1 #1 N7 #7 H7 37 37 40 28 0 -175.481 0.060 0.698 2.542 3.072 C6 C1 #1 N7 #7 H71 37 37 40 28 0 -8.011 3.683 0.698 2.542 3.072 C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.758 0.003 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 -1.919 0.008 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 2.104 0.009 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 1.148 0.003 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 -1.571 0.005 0.000 7.000 0.000 S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.656 0.002 0.000 16.000 0.000 S8 N11 #11 C12 #12 N17 18 9 3 40 0 -179.962 0.000 0.000 16.000 0.000 O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.313 0.000 0.000 0.000 0.000 O10 S8 #8 N11 #11 C12 32 18 9 3 0 177.961 0.000 0.000 0.000 0.000 N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.479 0.002 0.296 1.514 0.481 N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.052 -0.757 -0.290 1.519 -0.470 N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.576 0.002 0.000 3.900 0.000 N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.774 0.758 1.045 3.785 -0.291 C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.186 0.000 0.000 12.000 0.000 C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.856 0.000 0.000 12.000 0.000 C12 N17 #17 C16 #16 N15 3 40 3 9 0 -0.070 0.000 0.000 3.900 0.000 C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.539 0.000 0.000 3.900 0.000 C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.894 0.001 0.000 3.600 0.000 C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.755 0.002 0.000 3.600 0.000 C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.659 0.000 0.000 1.800 0.000 C13 C14 #14 O18 #18 C19 2 2 6 1 0 -177.990 0.001 -1.953 3.953 -1.055 C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.917 0.001 0.000 2.500 0.000 C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.733 0.003 0.000 16.000 0.000 C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.660 0.001 0.000 16.000 0.000 C14 O18 #18 C19 #19 H19 2 6 1 5 0 -62.670 0.001 0.000 0.000 0.306 C14 O18 #18 C19 #19 H191 2 6 1 5 0 179.386 0.000 0.000 0.000 0.306 C14 O18 #18 C19 #19 H192 2 6 1 5 0 61.410 0.000 0.000 0.000 0.306 N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.290 0.002 0.000 12.000 0.000 N15 C14 #14 O18 #18 C19 9 2 6 1 2 1.971 0.004 0.000 3.600 0.000 N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.568 0.000 1.045 3.785 -0.291 N15 C16 #16 C20 #20 H20 9 3 1 5 0 -3.704 0.299 0.000 0.400 0.300 N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.089 0.571 0.000 0.400 0.300 N15 C16 #16 C20 #20 H202 9 3 1 5 0 116.573 0.618 0.000 0.400 0.300 C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.298 0.000 0.000 1.800 0.000 N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.551 0.002 0.000 2.500 0.000 N17 C16 #16 C20 #20 H20 40 3 1 5 0 176.672 0.004 0.000 0.400 0.300 N17 C16 #16 C20 #20 H201 40 3 1 5 0 56.287 0.280 0.000 0.400 0.300 N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.052 0.320 0.000 0.400 0.300 O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.668 0.002 0.000 12.000 0.000 C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.823 0.001 0.000 3.900 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.432 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.680 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.7262 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -83.127 34.555 71.960 -37.406 -122.324 4.642 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.798 3.918 5.757 -1.839 -0.079 4.193 0.068 C5 #5 C2 #2 2.791 4.006 5.871 -1.866 1.972 4.193 0.068 C6 #6 C3 #3 2.794 3.977 5.834 -1.857 1.971 4.193 0.068 N7 #7 C3 #3 3.694 -0.031 0.218 -0.249 8.980 4.055 0.068 N7 #7 C4 #4 4.180 -0.065 0.046 -0.111 0.636 4.055 0.068 N7 #7 C5 #5 3.693 -0.031 0.219 -0.250 8.982 4.055 0.068 S8 #8 C1 #1 4.581 -0.097 0.031 -0.129 10.735 4.100 0.133 S8 #8 C2 #2 4.059 -0.133 0.152 -0.285 -13.611 4.100 0.133 S8 #8 C6 #6 4.049 -0.133 0.156 -0.289 -13.642 4.100 0.133 O9 #9 C2 #2 4.332 -0.051 0.020 -0.071 7.388 3.955 0.064 O9 #9 C3 #3 2.943 1.112 1.984 -0.872 8.114 3.955 0.064 O9 #9 C5 #5 3.885 -0.064 0.081 -0.145 6.172 3.955 0.064 O10 #10 C3 #3 3.625 -0.035 0.192 -0.227 6.608 3.955 0.064 O10 #10 C5 #5 3.176 0.358 0.892 -0.534 7.526 3.955 0.064 O10 #10 C6 #6 4.480 -0.044 0.013 -0.057 7.148 3.955 0.064 N11 #11 C3 #3 3.834 -0.060 0.119 -0.179 6.137 4.015 0.066 N11 #11 C5 #5 3.119 0.632 1.315 -0.682 7.521 4.015 0.066 N11 #11 C6 #6 4.433 -0.051 0.018 -0.069 7.089 4.015 0.066 C12 #12 C3 #3 4.155 -0.066 0.056 -0.122 -5.753 4.095 0.067 C12 #12 C4 #4 3.274 0.401 0.973 -0.572 -0.327 4.095 0.067 C12 #12 C5 #5 3.680 -0.015 0.254 -0.269 -6.485 4.095 0.067 C12 #12 O9 #9 3.002 0.551 1.207 -0.655 -25.759 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 4.722 -0.048 0.014 -0.062 1.415 4.193 0.068 C13 #13 C3 #3 3.820 -0.031 0.218 -0.249 1.745 4.193 0.068 C13 #13 C4 #4 3.438 0.255 0.748 -0.493 0.116 4.193 0.068 C13 #13 C5 #5 4.095 -0.067 0.092 -0.158 1.630 4.193 0.068 C13 #13 S8 #8 3.145 1.533 3.022 -1.489 -15.826 4.100 0.133 C13 #13 O9 #9 3.016 0.799 1.544 -0.744 9.545 3.955 0.064 C13 #13 O10 #10 4.539 -0.041 0.011 -0.052 6.378 3.955 0.064 C14 #14 C4 #4 4.655 -0.051 0.017 -0.068 -0.157 4.193 0.068 C14 #14 S8 #8 4.481 -0.107 0.042 -0.149 27.178 4.100 0.133 C14 #14 O9 #9 4.298 -0.053 0.022 -0.075 -12.297 3.955 0.064 C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.615 4.015 0.066 N15 #15 N11 #11 4.118 -0.059 0.025 -0.084 31.568 3.789 0.072 N15 #15 C12 #12 2.830 1.584 2.667 -1.083 -26.078 3.892 0.069 C16 #16 N11 #11 3.555 -0.035 0.215 -0.249 -19.351 3.892 0.069 C16 #16 C13 #13 2.746 3.680 5.438 -1.758 -5.302 4.095 0.067 N17 #17 C4 #4 4.479 -0.052 0.019 -0.071 0.330 4.055 0.068 N17 #17 C5 #5 4.591 -0.047 0.013 -0.060 5.367 4.055 0.068 N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.216 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 14.399 3.742 0.071 C19 #19 C13 #13 3.586 0.018 0.324 -0.306 -2.601 4.075 0.067 C19 #19 N15 #15 2.659 2.963 4.518 -1.554 -15.987 3.867 0.069 C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.181 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 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #21 C6 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H2 #21 N7 #7 2.657 0.499 0.896 -0.397 -12.420 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 3.417 -0.007 0.090 -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 2.919 0.314 0.771 -0.457 18.837 3.643 0.054 H3 #22 O9 #9 2.555 0.459 0.872 -0.412 -12.427 3.368 0.034 H3 #22 C13 #13 3.876 -0.024 0.019 -0.043 -1.721 3.793 0.025 H3 #22 H2 #21 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H5 #23 C1 #1 3.412 -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 2.888 0.376 0.865 -0.489 19.035 3.643 0.054 H5 #23 O10 #10 3.045 -0.012 0.121 -0.133 -10.460 3.368 0.034 H5 #23 N11 #11 2.867 0.112 0.335 -0.223 -10.896 3.489 0.031 H5 #23 C12 #12 3.569 -0.027 0.034 -0.062 6.684 3.633 0.027 H6 #24 C2 #2 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #24 C3 #3 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #24 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025 H6 #24 N7 #7 2.657 0.499 0.897 -0.397 -12.421 3.563 0.030 H6 #24 H5 #23 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #25 C2 #2 2.627 0.327 0.662 -0.335 -5.582 3.403 0.031 H7 #25 C6 #6 3.329 -0.031 0.041 -0.072 -4.422 3.403 0.031 H7 #25 H2 #21 2.438 0.011 0.113 -0.102 8.008 2.792 0.021 H71 #26 C2 #2 3.330 -0.031 0.041 -0.072 -4.422 3.403 0.031 H71 #26 C6 #6 2.629 0.323 0.656 -0.333 -5.577 3.403 0.031 H71 #26 H6 #24 2.441 0.010 0.111 -0.101 8.000 2.792 0.021 H13 #27 C2 #2 4.036 -0.022 0.011 -0.033 -1.829 3.793 0.025 H13 #27 C3 #3 3.075 0.115 0.307 -0.192 -2.391 3.793 0.025 H13 #27 C4 #4 3.028 0.151 0.363 -0.212 -0.146 3.793 0.025 H13 #27 C5 #5 3.965 -0.023 0.014 -0.037 -1.861 3.793 0.025 H13 #27 S8 #8 2.907 0.336 0.805 -0.469 25.215 3.643 0.054 H13 #27 O9 #9 2.463 0.736 1.257 -0.521 -12.881 3.368 0.034 H13 #27 N11 #11 2.870 0.109 0.330 -0.221 -8.161 3.489 0.031 H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.749 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 0.479 0.904 -0.426 -5.186 3.325 0.035 H13 #27 H3 #22 2.937 -0.022 0.025 -0.046 2.502 2.970 0.022 H17 #28 N11 #11 2.423 -0.015 0.036 -0.051 -25.700 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 0.190 0.467 -0.278 2.271 3.276 0.033 H19 #29 C13 #13 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025 H19 #29 C14 #14 2.679 0.787 1.251 -0.464 0.000 3.793 0.025 H19 #29 N15 #15 2.624 0.467 0.862 -0.394 0.000 3.489 0.031 H19 #29 C16 #16 3.859 -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 3.744 -0.027 0.012 -0.039 0.000 3.489 0.031 H192 #31 C13 #13 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025 H192 #31 C14 #14 2.670 0.817 1.291 -0.474 0.000 3.793 0.025 H192 #31 N15 #15 2.635 0.442 0.827 -0.384 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 0.758 1.263 -0.505 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 3.149 -0.010 0.112 -0.122 0.000 3.489 0.031 H201 #33 N17 #17 2.734 0.338 0.669 -0.331 0.000 3.563 0.030 H201 #33 H17 #28 2.625 -0.017 0.046 -0.063 0.000 2.792 0.021 H202 #34 N15 #15 3.104 0.000 0.133 -0.133 0.000 3.489 0.031 H202 #34 N17 #17 2.777 0.269 0.568 -0.299 0.000 3.563 0.030 H202 #34 H17 #28 2.712 -0.021 0.031 -0.051 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DADLAV : 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 9909908391 MOL halgren O E = 34.2444 G = 9.56E-07 MMFF94S 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) 34.24441 Bond Stretching 0.89241 Angle Bending 18.74314 Out-of-Plane Bending 0.42015 Stretch-Bend -0.37733 Bond Torsion Rotatable Bonds 1.94056 Ring Bonds 1.31793 Total Torsion 3.25850 Nonbonded vdW Repulsion 19.09323 vdW Attraction -13.05624 Net vdW 6.03699 Electrostatic 5.27056 RMS gradient = 3.72E-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 #5 7 3 0 1.217 1.222 -0.005 0.021 12.950 O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.092 12.950 N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829 N1 #3 C4 #8 10 2 0 1.360 1.362 -0.002 0.001 6.329 N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.017 6.663 N2 #4 C2 #6 40 2 0 1.361 1.370 -0.009 0.040 6.110 N2 #4 H2 #13 40 28 0 1.016 1.018 -0.002 0.002 6.576 N2 #4 H3 #14 40 28 0 1.016 1.018 -0.002 0.003 6.576 C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.424 4.565 C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.088 9.505 C3 #7 C4 #8 2 2 1 1.444 1.430 0.014 0.074 5.310 C3 #7 C5 #9 2 3 1 1.480 1.468 0.012 0.048 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 1.506 1.492 0.014 0.058 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 1.092 1.093 -0.001 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 = 0.8924 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 111.547 120.703 -9.156 1.955 1.000 C1 N1 #3 H1 3 10 28 0 122.030 120.277 1.753 0.038 0.575 C4 N1 #3 H1 2 10 28 0 126.402 118.553 7.849 0.814 0.638 C2 N2 #4 H2 2 40 28 0 119.024 111.053 7.971 1.009 0.767 C2 N2 #4 H3 2 40 28 0 118.219 111.053 7.166 0.820 0.767 H2 N2 #4 H3 28 40 28 0 120.736 109.160 11.576 1.512 0.560 O1 C1 #5 N1 7 3 10 0 127.580 127.152 0.428 0.004 0.907 O1 C1 #5 C2 7 3 2 1 126.137 122.623 3.514 0.247 0.936 N1 C1 #5 C2 10 3 2 1 106.283 111.721 -5.438 0.701 1.042 N2 C2 #6 C1 40 2 3 1 121.801 116.408 5.393 0.628 1.024 N2 C2 #6 C3 40 2 2 0 133.272 126.830 6.442 0.672 0.773 C1 C2 #6 C3 3 2 2 1 104.926 111.297 -6.371 0.507 0.545 C2 C3 #7 C4 2 2 2 1 111.426 121.550 -10.124 1.797 0.747 C2 C3 #7 C5 2 2 3 1 121.049 111.297 9.752 1.059 0.545 C4 C3 #7 C5 2 2 3 2 127.486 118.456 9.030 1.496 0.893 N1 C4 #8 C3 10 2 2 1 105.805 117.324 -11.519 3.224 1.026 N1 C4 #8 C7 10 2 2 0 123.039 120.828 2.211 0.106 1.003 C3 C4 #8 C7 2 2 2 1 131.127 121.550 9.577 1.402 0.747 O2 C5 #9 C3 7 3 2 1 120.762 122.623 -1.861 0.072 0.936 O2 C5 #9 C6 7 3 1 0 120.640 124.410 -3.770 0.300 0.938 C3 C5 #9 C6 2 3 1 1 118.582 116.853 1.729 0.072 1.106 C5 C6 #10 H6 3 1 5 0 111.337 108.385 2.952 0.122 0.650 C5 C6 #10 H7 3 1 5 0 108.900 108.385 0.515 0.004 0.650 C5 C6 #10 H8 3 1 5 0 109.642 108.385 1.257 0.022 0.650 H6 C6 #10 H7 5 1 5 0 107.398 108.836 -1.438 0.024 0.516 H6 C6 #10 H8 5 1 5 0 109.961 108.836 1.125 0.014 0.516 H7 C6 #10 H8 5 1 5 0 109.556 108.836 0.720 0.006 0.516 C4 C7 #11 H4 2 2 5 0 121.207 121.004 0.203 0.000 0.535 C4 C7 #11 H5 2 2 5 0 122.552 121.004 1.548 0.028 0.535 H4 C7 #11 H5 5 2 5 0 116.230 119.523 -3.293 0.089 0.365 TOTAL ANGLE STRAIN ENERGY = 18.7431 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 111.547 -9.156 0.007 -0.048 0.300 C4 N1 #3 C1 2 10 3 0 111.547 -9.156 -0.002 0.011 0.300 C1 N1 #3 H1 3 10 28 0 122.030 1.753 0.007 0.004 0.137 H1 N1 #3 C1 28 10 3 0 122.030 1.753 -0.006 -0.002 0.066 C4 N1 #3 H1 2 10 28 0 126.402 7.849 -0.002 -0.009 0.300 H1 N1 #3 C4 28 10 2 0 126.402 7.849 -0.006 -0.012 0.100 C2 N2 #4 H2 2 40 28 0 119.024 7.971 -0.009 -0.065 0.342 H2 N2 #4 C2 28 40 2 0 119.024 7.971 -0.002 -0.006 0.156 C2 N2 #4 H3 2 40 28 0 118.219 7.166 -0.009 -0.058 0.342 H3 N2 #4 C2 28 40 2 0 118.219 7.166 -0.002 -0.007 0.156 H2 N2 #4 H3 28 40 28 0 120.736 11.576 -0.002 -0.005 0.094 H3 N2 #4 H2 28 40 28 0 120.736 11.576 -0.002 -0.007 0.094 O1 C1 #5 N1 7 3 10 0 127.580 0.428 -0.005 -0.004 0.771 N1 C1 #5 O1 10 3 7 0 127.580 0.428 0.007 0.003 0.353 O1 C1 #5 C2 7 3 2 1 126.137 3.514 -0.005 -0.033 0.794 C2 C1 #5 O1 2 3 7 1 126.137 3.514 0.037 0.070 0.214 N1 C1 #5 C2 10 3 2 1 106.283 -5.438 0.007 -0.057 0.600 C2 C1 #5 N1 2 3 10 1 106.283 -5.438 0.037 -0.152 0.298 N2 C2 #6 C1 40 2 3 1 121.801 5.393 -0.009 -0.038 0.300 C1 C2 #6 N2 3 2 40 1 121.801 5.393 0.037 0.152 0.300 N2 C2 #6 C3 40 2 2 0 133.272 6.442 -0.009 -0.059 0.390 C3 C2 #6 N2 2 2 40 0 133.272 6.442 0.011 0.054 0.289 C1 C2 #6 C3 3 2 2 2 104.926 -6.371 0.037 -0.067 0.112 C3 C2 #6 C1 2 2 3 2 104.926 -6.371 0.011 -0.028 0.155 C2 C3 #7 C4 2 2 2 1 111.426 -10.124 0.011 -0.064 0.219 C4 C3 #7 C2 2 2 2 1 111.426 -10.124 0.014 -0.090 0.250 C2 C3 #7 C5 2 2 3 2 121.049 9.752 0.011 0.044 0.155 C5 C3 #7 C2 3 2 2 2 121.049 9.752 0.012 0.034 0.112 C4 C3 #7 C5 2 2 3 3 127.486 9.030 0.014 0.096 0.300 C5 C3 #7 C4 3 2 2 3 127.486 9.030 0.012 0.083 0.300 N1 C4 #8 C3 10 2 2 1 105.805 -11.519 -0.002 0.014 0.300 C3 C4 #8 N1 2 2 10 1 105.805 -11.519 0.014 -0.122 0.300 N1 C4 #8 C7 10 2 2 0 123.039 2.211 -0.002 -0.003 0.300 C7 C4 #8 N1 2 2 10 0 123.039 2.211 0.000 0.001 0.300 C3 C4 #8 C7 2 2 2 1 131.127 9.577 0.014 0.085 0.250 C7 C4 #8 C3 2 2 2 1 131.127 9.577 0.000 0.002 0.219 O2 C5 #9 C3 7 3 2 1 120.762 -1.861 0.010 -0.037 0.794 C3 C5 #9 O2 2 3 7 1 120.762 -1.861 0.012 -0.012 0.214 O2 C5 #9 C6 7 3 1 0 120.640 -3.770 0.010 -0.082 0.856 C6 C5 #9 O2 1 3 7 0 120.640 -3.770 0.014 -0.021 0.154 C3 C5 #9 C6 2 3 1 2 118.582 1.729 0.012 0.022 0.409 C6 C5 #9 C3 1 3 2 2 118.582 1.729 0.014 0.015 0.246 C5 C6 #10 H6 3 1 5 0 111.337 2.952 0.014 0.016 0.157 H6 C6 #10 C5 5 1 3 0 111.337 2.952 0.000 0.000 0.115 C5 C6 #10 H7 3 1 5 0 108.900 0.515 0.014 0.003 0.157 H7 C6 #10 C5 5 1 3 0 108.900 0.515 0.001 0.000 0.115 C5 C6 #10 H8 3 1 5 0 109.642 1.257 0.014 0.007 0.157 H8 C6 #10 C5 5 1 3 0 109.642 1.257 -0.001 0.000 0.115 H6 C6 #10 H7 5 1 5 0 107.398 -1.438 0.000 0.000 0.115 H7 C6 #10 H6 5 1 5 0 107.398 -1.438 0.001 0.000 0.115 H6 C6 #10 H8 5 1 5 0 109.961 1.125 0.000 0.000 0.115 H8 C6 #10 H6 5 1 5 0 109.961 1.125 -0.001 0.000 0.115 H7 C6 #10 H8 5 1 5 0 109.556 0.720 0.001 0.000 0.115 H8 C6 #10 H7 5 1 5 0 109.556 0.720 -0.001 0.000 0.115 C4 C7 #11 H4 2 2 5 0 121.207 0.203 0.000 0.000 0.207 H4 C7 #11 C4 5 2 2 0 121.207 0.203 0.003 0.000 0.157 C4 C7 #11 H5 2 2 5 0 122.552 1.548 0.000 0.000 0.207 H5 C7 #11 C4 5 2 2 0 122.552 1.548 0.001 0.001 0.157 H4 C7 #11 H5 5 2 5 0 116.230 -3.293 0.003 -0.003 0.140 H5 C7 #11 H4 5 2 5 0 116.230 -3.293 0.001 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3773 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 1.334 0.001 0.015 C1 N1 H1 C4 #8 3 10 28 2 -1.464 0.001 0.015 C4 N1 H1 C1 #5 2 10 28 3 1.542 0.001 0.015 C2 N2 H2 H3 #14 2 40 28 28 -14.090 0.131 0.030 C2 N2 H3 H2 #13 2 40 28 28 13.980 0.129 0.030 H2 N2 H3 C2 #6 28 40 28 2 -14.340 0.135 0.030 O1 C1 N1 C2 #6 7 3 10 2 0.000 0.000 0.116 O1 C1 C2 N1 #3 7 3 2 10 0.000 0.000 0.116 N1 C1 C2 O1 #1 10 3 2 7 0.000 0.000 0.116 N2 C2 C1 C3 #7 40 2 3 2 0.260 0.000 0.020 N2 C2 C3 C1 #5 40 2 2 3 -0.304 0.000 0.020 C1 C2 C3 N2 #4 3 2 2 40 0.229 0.000 0.020 C2 C3 C4 C5 #9 2 2 2 3 1.797 0.001 0.020 C2 C3 C5 C4 #8 2 2 3 2 -1.953 0.002 0.020 C4 C3 C5 C2 #6 2 2 3 2 2.109 0.002 0.020 N1 C4 C3 C7 #11 10 2 2 2 1.457 0.001 0.020 N1 C4 C7 C3 #7 10 2 2 2 -1.672 0.001 0.020 C3 C4 C7 N1 #3 2 2 2 10 1.861 0.002 0.020 O2 C5 C3 C6 #10 7 3 2 1 1.273 0.005 0.138 O2 C5 C6 C3 #7 7 3 1 2 -1.272 0.005 0.138 C3 C5 C6 O2 #2 2 3 1 7 1.246 0.005 0.138 C4 C7 H4 H5 #16 2 2 5 5 -1.064 0.000 0.006 C4 C7 H5 H4 #15 2 2 5 5 1.080 0.000 0.006 H4 C7 H5 C4 #8 5 2 5 2 -1.015 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4202 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 179.291 0.001 0.000 6.000 0.000 O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.865 0.828 1.168 4.857 -0.341 O1 C1 #5 C2 #6 N2 7 3 2 40 1 0.258 0.000 0.000 2.500 0.000 O1 C1 #5 C2 #6 C3 7 3 2 2 1 179.989 0.000 0.362 1.978 0.000 O2 C5 #9 C3 #7 C2 7 3 2 2 1 -43.229 1.241 0.362 1.978 0.000 O2 C5 #9 C3 #7 C4 7 3 2 2 1 139.233 0.887 0.362 1.978 0.000 O2 C5 #9 C6 #10 H6 7 3 1 5 0 158.469 -0.079 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H7 7 3 1 5 0 40.237 0.069 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H8 7 3 1 5 0 -79.622 -0.898 0.659 -1.407 0.308 N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.764 0.000 0.000 2.500 0.000 N1 C1 #5 C2 #6 C3 10 3 2 2 1 -0.034 0.380 0.000 1.599 0.380 N1 C4 #8 C3 #7 C2 10 2 2 2 1 -1.125 0.001 0.000 1.800 0.000 N1 C4 #8 C3 #7 C5 10 2 2 3 1 176.609 0.006 0.000 1.800 0.000 N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.102 0.004 0.000 12.000 0.000 N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.635 0.020 0.000 12.000 0.000 N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.614 0.001 0.000 12.000 0.000 N2 C2 #6 C3 #7 C5 40 2 2 3 0 2.484 0.023 0.000 12.000 0.000 C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.089 0.002 0.000 6.000 0.000 C1 N1 #3 C4 #8 C7 3 10 2 2 0 -177.173 0.015 0.000 6.000 0.000 C1 C2 #6 N2 #4 H2 3 2 40 28 2 -169.645 0.116 0.000 3.600 0.000 C1 C2 #6 N2 #4 H3 3 2 40 28 2 -5.683 0.035 0.000 3.600 0.000 C1 C2 #6 C3 #7 C4 3 2 2 2 0 0.700 0.002 0.000 12.000 0.000 C1 C2 #6 C3 #7 C5 3 2 2 3 0 -177.202 0.029 0.000 12.000 0.000 C2 C1 #5 N1 #3 C4 2 3 10 2 2 -0.686 0.001 0.000 6.000 0.000 C2 C1 #5 N1 #3 H1 2 3 10 28 2 -179.113 0.002 0.000 6.561 0.294 C2 C3 #7 C4 #8 C7 2 2 2 2 1 176.941 0.010 0.094 1.621 0.877 C2 C3 #7 C5 #9 C6 2 2 3 1 1 135.322 0.308 -0.325 1.553 -0.487 C3 C2 #6 N2 #4 H2 2 2 40 28 0 10.713 -0.375 0.000 3.305 -0.530 C3 C2 #6 N2 #4 H3 2 2 40 28 0 174.674 0.018 0.000 3.305 -0.530 C3 C4 #8 N1 #3 H1 2 2 10 28 2 179.432 0.001 0.000 6.000 0.000 C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.882 0.005 0.000 12.000 0.000 C3 C4 #8 C7 #11 H5 2 2 2 5 0 -0.145 0.000 0.000 12.000 0.000 C3 C5 #9 C6 #10 H6 2 3 1 5 2 -20.083 0.086 0.000 0.000 0.115 C3 C5 #9 C6 #10 H7 2 3 1 5 2 -138.315 0.091 0.000 0.000 0.115 C3 C5 #9 C6 #10 H8 2 3 1 5 2 101.826 0.091 0.000 0.000 0.115 C4 C3 #7 C5 #9 C6 2 2 3 1 1 -42.217 0.320 -0.325 1.553 -0.487 C5 C3 #7 C4 #8 C7 3 2 2 2 1 -5.325 0.016 0.000 1.800 0.000 C7 C4 #8 N1 #3 H1 2 2 10 28 0 1.169 0.002 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.2585 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.248 6.037 19.093 -13.056 5.271 1.941 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O1 #1 2.945 0.488 1.121 -0.633 42.656 3.717 0.070 N2 #4 O2 #2 3.043 0.270 0.783 -0.513 55.077 3.717 0.070 N2 #4 N1 #3 3.597 -0.048 0.193 -0.241 33.128 3.890 0.072 C1 #5 O2 #2 4.323 -0.043 0.011 -0.054 -26.648 3.776 0.066 C2 #6 O2 #2 2.921 1.018 1.829 -0.812 -5.466 3.916 0.061 C3 #7 O1 #1 3.437 0.021 0.306 -0.285 -0.586 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 3.634 -0.043 0.156 -0.198 -4.200 3.916 0.061 C4 #8 N2 #4 3.649 -0.017 0.253 -0.270 -6.604 4.055 0.068 C5 #9 N1 #3 3.679 -0.053 0.164 -0.217 -17.804 3.938 0.070 C5 #9 N2 #4 3.054 0.682 1.407 -0.725 -35.721 3.938 0.070 C5 #9 C1 #5 3.693 -0.047 0.176 -0.222 20.260 3.984 0.068 C6 #10 N1 #3 4.430 -0.048 0.014 -0.062 -2.437 3.914 0.070 C6 #10 N2 #4 4.348 -0.052 0.018 -0.070 -4.145 3.914 0.070 C6 #10 C2 #6 3.690 -0.024 0.229 -0.254 0.465 4.075 0.067 C6 #10 C4 #8 3.210 0.512 1.138 -0.626 0.508 4.075 0.067 C7 #11 O2 #2 4.288 -0.048 0.019 -0.067 13.091 3.916 0.061 C7 #11 C1 #5 3.531 0.063 0.415 -0.351 -12.845 4.095 0.067 C7 #11 C2 #6 3.605 0.072 0.435 -0.363 -2.339 4.193 0.068 C7 #11 C5 #9 3.228 0.508 1.135 -0.627 -11.274 4.095 0.067 C7 #11 C6 #10 3.328 0.270 0.765 -0.495 -1.799 4.075 0.067 H1 #12 C2 #6 3.276 -0.030 0.051 -0.080 3.169 3.403 0.031 H1 #12 C3 #7 3.222 -0.027 0.062 -0.089 0.406 3.403 0.031 H1 #12 C7 #11 2.704 0.210 0.488 -0.279 -10.040 3.403 0.031 H2 #13 O2 #2 2.468 -0.019 0.017 -0.036 -30.068 2.443 0.019 H2 #13 C1 #5 3.416 -0.031 0.021 -0.052 17.695 3.299 0.033 H2 #13 C3 #7 2.782 0.125 0.357 -0.232 0.507 3.403 0.031 H2 #13 C5 #9 2.835 0.035 0.211 -0.176 22.774 3.299 0.033 H3 #14 C1 #5 2.664 0.165 0.427 -0.262 22.596 3.299 0.033 H3 #14 C3 #7 3.337 -0.031 0.040 -0.071 0.424 3.403 0.031 H4 #15 N1 #3 2.646 0.525 0.933 -0.408 -7.468 3.563 0.030 H4 #15 C3 #7 3.488 -0.015 0.070 -0.085 0.152 3.793 0.025 H4 #15 H1 #12 2.560 -0.012 0.063 -0.074 7.062 2.792 0.021 H5 #16 N1 #3 3.359 -0.025 0.063 -0.087 -5.906 3.563 0.030 H5 #16 C3 #7 2.872 0.338 0.636 -0.298 0.184 3.793 0.025 H5 #16 C5 #9 3.048 0.062 0.234 -0.172 7.953 3.633 0.027 H5 #16 C6 #10 2.813 0.244 0.522 -0.278 1.061 3.599 0.028 H6 #17 O2 #2 3.252 -0.036 0.040 -0.076 0.000 3.280 0.036 H6 #17 C2 #6 3.734 -0.024 0.030 -0.054 0.000 3.793 0.025 H6 #17 C3 #7 2.658 0.860 1.349 -0.489 0.000 3.793 0.025 H6 #17 C4 #8 2.966 0.211 0.453 -0.242 0.000 3.793 0.025 H6 #17 C7 #11 3.020 0.159 0.375 -0.216 0.000 3.793 0.025 H6 #17 H5 #16 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H7 #18 O2 #2 2.591 0.266 0.600 -0.334 0.000 3.280 0.036 H7 #18 C3 #7 3.372 0.000 0.106 -0.106 0.000 3.793 0.025 H8 #19 O2 #2 2.836 0.030 0.217 -0.186 0.000 3.280 0.036 H8 #19 C3 #7 3.156 0.067 0.229 -0.162 0.000 3.793 0.025 H8 #19 C4 #8 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H8 #19 C7 #11 3.265 0.025 0.155 -0.130 0.000 3.793 0.025 H8 #19 H5 #16 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DADLEZ : 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 9909908391 MOL halgren O E = 41.8202 G = 9.21E-07 MMFF94S 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) 41.82027 Bond Stretching 0.48102 Angle Bending 14.83199 Out-of-Plane Bending 0.40650 Stretch-Bend -0.26441 Bond Torsion Rotatable Bonds 2.03090 Ring Bonds -0.00346 Total Torsion 2.02744 Nonbonded vdW Repulsion 19.03230 vdW Attraction -12.94656 Net vdW 6.08574 Electrostatic 18.25200 RMS gradient = 4.71E-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 #2 6 3 0 1.363 1.355 0.008 0.028 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 0.033 4.565 C1 #2 N1 #6 3 9 0 1.287 1.290 -0.003 0.007 10.077 C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.010 9.505 C2 #3 N2 #7 2 40 0 1.358 1.370 -0.012 0.060 6.110 C3 #4 C4 #5 2 2 1 1.428 1.430 -0.002 0.001 5.310 C3 #4 C5 #8 2 3 1 1.479 1.468 0.011 0.037 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 1.015 1.018 -0.003 0.004 6.576 N2 #7 H5 #16 40 28 0 1.017 1.018 -0.001 0.001 6.576 C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.088 12.950 C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.060 4.190 C6 #10 H6 #17 2 5 0 1.083 1.083 0.000 0.000 5.170 C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.005 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 = 0.4810 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 104.061 98.438 5.623 0.447 0.671 O1 C1 #2 C2 6 3 2 1 112.186 106.510 5.676 0.632 0.932 O1 C1 #2 N1 6 3 9 0 120.993 119.478 1.515 0.063 1.275 C2 C1 #2 N1 2 3 9 1 126.820 122.253 4.567 0.368 0.831 C1 C2 #3 C3 3 2 2 1 103.757 111.297 -7.540 0.715 0.545 C1 C2 #3 N2 3 2 40 1 121.957 116.408 5.549 0.664 1.024 C3 C2 #3 N2 2 2 40 0 134.285 126.830 7.455 0.893 0.773 C2 C3 #4 C4 2 2 2 1 110.040 121.550 -11.510 2.344 0.747 C2 C3 #4 C5 2 2 3 1 121.614 111.297 10.317 1.180 0.545 C4 C3 #4 C5 2 2 3 2 128.313 118.456 9.857 1.771 0.893 O1 C4 #5 C3 6 2 2 1 109.907 114.538 -4.631 0.584 1.204 O1 C4 #5 C6 6 2 2 0 120.591 121.267 -0.676 0.011 1.117 C3 C4 #5 C6 2 2 2 1 129.451 121.550 7.901 0.966 0.747 C1 N1 #6 H8 3 9 27 0 107.065 108.779 -1.714 0.053 0.818 C2 N2 #7 H4 2 40 28 0 119.455 111.053 8.402 1.117 0.767 C2 N2 #7 H5 2 40 28 0 117.630 111.053 6.577 0.694 0.767 H4 N2 #7 H5 28 40 28 0 120.967 109.160 11.807 1.570 0.560 C3 C5 #8 O2 2 3 7 1 120.708 122.623 -1.915 0.076 0.936 C3 C5 #8 C7 2 3 1 1 118.584 116.853 1.731 0.072 1.106 O2 C5 #8 C7 7 3 1 0 120.692 124.410 -3.718 0.292 0.938 C4 C6 #10 H6 2 2 5 0 123.183 121.004 2.179 0.055 0.535 C4 C6 #10 H7 2 2 5 0 120.082 121.004 -0.922 0.010 0.535 H6 C6 #10 H7 5 2 5 0 116.723 119.523 -2.800 0.064 0.365 C5 C7 #11 H1 3 1 5 0 111.347 108.385 2.962 0.122 0.650 C5 C7 #11 H2 3 1 5 0 108.901 108.385 0.516 0.004 0.650 C5 C7 #11 H3 3 1 5 0 109.620 108.385 1.235 0.022 0.650 H1 C7 #11 H2 5 1 5 0 107.441 108.836 -1.395 0.022 0.516 H1 C7 #11 H3 5 1 5 0 109.892 108.836 1.056 0.013 0.516 H2 C7 #11 H3 5 1 5 0 109.596 108.836 0.760 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 14.8320 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 104.061 5.623 0.008 0.006 0.052 C4 O1 #1 C1 2 6 3 0 104.061 5.623 0.019 -0.062 -0.228 O1 C1 #2 C2 6 3 2 1 112.186 5.676 0.008 0.055 0.473 C2 C1 #2 O1 2 3 6 1 112.186 5.676 0.010 0.062 0.429 O1 C1 #2 N1 6 3 9 0 120.993 1.515 0.008 0.009 0.300 N1 C1 #2 O1 9 3 6 0 120.993 1.515 -0.003 -0.004 0.300 C2 C1 #2 N1 2 3 9 1 126.820 4.567 0.010 0.026 0.227 N1 C1 #2 C2 9 3 2 1 126.820 4.567 -0.003 -0.022 0.610 C1 C2 #3 C3 3 2 2 2 103.757 -7.540 0.010 -0.021 0.112 C3 C2 #3 C1 2 2 3 2 103.757 -7.540 -0.004 0.011 0.155 C1 C2 #3 N2 3 2 40 1 121.957 5.549 0.010 0.042 0.300 N2 C2 #3 C1 40 2 3 1 121.957 5.549 -0.012 -0.048 0.300 C3 C2 #3 N2 2 2 40 0 134.285 7.455 -0.004 -0.020 0.289 N2 C2 #3 C3 40 2 2 0 134.285 7.455 -0.012 -0.085 0.390 C2 C3 #4 C4 2 2 2 1 110.040 -11.510 -0.004 0.024 0.219 C4 C3 #4 C2 2 2 2 1 110.040 -11.510 -0.002 0.013 0.250 C2 C3 #4 C5 2 2 3 2 121.614 10.317 -0.004 -0.015 0.155 C5 C3 #4 C2 3 2 2 2 121.614 10.317 0.011 0.031 0.112 C4 C3 #4 C5 2 2 3 3 128.313 9.857 -0.002 -0.013 0.300 C5 C3 #4 C4 3 2 2 3 128.313 9.857 0.011 0.079 0.300 O1 C4 #5 C3 6 2 2 1 109.907 -4.631 0.019 -0.067 0.300 C3 C4 #5 O1 2 2 6 1 109.907 -4.631 -0.002 0.006 0.300 O1 C4 #5 C6 6 2 2 0 120.591 -0.676 0.019 -0.019 0.576 C6 C4 #5 O1 2 2 6 0 120.591 -0.676 0.003 -0.001 0.118 C3 C4 #5 C6 2 2 2 1 129.451 7.901 -0.002 -0.009 0.250 C6 C4 #5 C3 2 2 2 1 129.451 7.901 0.003 0.013 0.219 C1 N1 #6 H8 3 9 27 0 107.065 -1.714 -0.003 0.006 0.464 H8 N1 #6 C1 27 9 3 0 107.065 -1.714 0.000 0.000 0.222 C2 N2 #7 H4 2 40 28 0 119.455 8.402 -0.012 -0.084 0.342 H4 N2 #7 C2 28 40 2 0 119.455 8.402 -0.003 -0.009 0.156 C2 N2 #7 H5 2 40 28 0 117.630 6.577 -0.012 -0.065 0.342 H5 N2 #7 C2 28 40 2 0 117.630 6.577 -0.001 -0.004 0.156 H4 N2 #7 H5 28 40 28 0 120.967 11.807 -0.003 -0.008 0.094 H5 N2 #7 H4 28 40 28 0 120.967 11.807 -0.001 -0.004 0.094 C3 C5 #8 O2 2 3 7 1 120.708 -1.915 0.011 -0.011 0.214 O2 C5 #8 C3 7 3 2 1 120.708 -1.915 0.010 -0.037 0.794 C3 C5 #8 C7 2 3 1 2 118.584 1.731 0.011 0.019 0.409 C7 C5 #8 C3 1 3 2 2 118.584 1.731 0.014 0.015 0.246 O2 C5 #8 C7 7 3 1 0 120.692 -3.718 0.010 -0.078 0.856 C7 C5 #8 O2 1 3 7 0 120.692 -3.718 0.014 -0.021 0.154 C4 C6 #10 H6 2 2 5 0 123.183 2.179 0.003 0.003 0.207 H6 C6 #10 C4 5 2 2 0 123.183 2.179 0.000 0.000 0.157 C4 C6 #10 H7 2 2 5 0 120.082 -0.922 0.003 -0.001 0.207 H7 C6 #10 C4 5 2 2 0 120.082 -0.922 0.003 -0.001 0.157 H6 C6 #10 H7 5 2 5 0 116.723 -2.800 0.000 0.000 0.140 H7 C6 #10 H6 5 2 5 0 116.723 -2.800 0.003 -0.003 0.140 C5 C7 #11 H1 3 1 5 0 111.347 2.962 0.014 0.017 0.157 H1 C7 #11 C5 5 1 3 0 111.347 2.962 0.000 0.000 0.115 C5 C7 #11 H2 3 1 5 0 108.901 0.516 0.014 0.003 0.157 H2 C7 #11 C5 5 1 3 0 108.901 0.516 0.001 0.000 0.115 C5 C7 #11 H3 3 1 5 0 109.620 1.235 0.014 0.007 0.157 H3 C7 #11 C5 5 1 3 0 109.620 1.235 0.000 0.000 0.115 H1 C7 #11 H2 5 1 5 0 107.441 -1.395 0.000 0.000 0.115 H2 C7 #11 H1 5 1 5 0 107.441 -1.395 0.001 0.000 0.115 H1 C7 #11 H3 5 1 5 0 109.892 1.056 0.000 0.000 0.115 H3 C7 #11 H1 5 1 5 0 109.892 1.056 0.000 0.000 0.115 H2 C7 #11 H3 5 1 5 0 109.596 0.760 0.001 0.000 0.115 H3 C7 #11 H2 5 1 5 0 109.596 0.760 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2644 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -0.247 0.000 0.130 O1 C1 N1 C2 #3 6 3 9 2 0.266 0.000 0.130 C2 C1 N1 O1 #1 2 3 9 6 -0.285 0.000 0.130 C1 C2 C3 N2 #7 3 2 2 40 -0.304 0.000 0.020 C1 C2 N2 C3 #4 3 2 40 2 0.348 0.000 0.020 C3 C2 N2 C1 #2 2 2 40 3 -0.413 0.000 0.020 C2 C3 C4 C5 #8 2 2 2 3 -1.651 0.001 0.020 C2 C3 C5 C4 #5 2 2 3 2 1.822 0.001 0.020 C4 C3 C5 C2 #3 2 2 3 2 -1.977 0.002 0.020 O1 C4 C3 C6 #10 6 2 2 2 -2.037 0.002 0.020 O1 C4 C6 C3 #4 6 2 2 2 2.225 0.002 0.020 C3 C4 C6 O1 #1 2 2 2 6 -2.481 0.003 0.020 C2 N2 H4 H5 #16 2 40 28 28 13.886 0.127 0.030 C2 N2 H5 H4 #15 2 40 28 28 -13.643 0.122 0.030 H4 N2 H5 C2 #3 28 40 28 2 14.106 0.131 0.030 C3 C5 O2 C7 #11 2 3 7 1 1.254 0.005 0.138 C3 C5 C7 O2 #9 2 3 1 7 -1.228 0.005 0.138 O2 C5 C7 C3 #4 7 3 1 2 1.254 0.005 0.138 C4 C6 H6 H7 #18 2 2 5 5 -1.163 0.000 0.006 C4 C6 H7 H6 #17 2 2 5 5 1.125 0.000 0.006 H6 C6 H7 C4 #5 5 2 5 2 -1.089 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4065 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.561 -0.143 -0.143 1.466 0.000 O1 C1 #2 C2 #3 N2 6 3 2 40 1 179.080 0.001 0.000 2.500 0.000 O1 C1 #2 N1 #6 H8 6 3 9 27 0 0.238 0.000 0.000 16.000 0.000 O1 C4 #5 C3 #4 C2 6 2 2 2 1 2.053 0.002 0.000 1.800 0.000 O1 C4 #5 C3 #4 C5 6 2 2 3 1 -175.843 0.009 0.000 1.800 0.000 O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.249 0.028 0.000 12.000 0.000 O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.408 0.007 0.000 12.000 0.000 C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.254 0.006 0.000 3.600 0.000 C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.379 0.009 -1.712 2.596 -0.330 C1 C2 #3 C3 #4 C4 3 2 2 2 0 -0.885 0.003 0.000 12.000 0.000 C1 C2 #3 C3 #4 C5 3 2 2 3 0 177.176 0.029 0.000 12.000 0.000 C1 C2 #3 N2 #7 H4 3 2 40 28 2 169.663 0.116 0.000 3.600 0.000 C1 C2 #3 N2 #7 H5 3 2 40 28 2 5.380 0.032 0.000 3.600 0.000 C2 C1 #2 O1 #1 C4 2 3 6 2 2 1.746 0.005 0.000 5.500 0.000 C2 C1 #2 N1 #6 H8 2 3 9 27 0 179.905 0.000 0.000 16.000 0.000 C2 C3 #4 C4 #5 C6 2 2 2 2 1 -175.309 0.024 0.094 1.621 0.877 C2 C3 #4 C5 #8 O2 2 2 3 7 1 43.901 1.262 0.362 1.978 0.000 C2 C3 #4 C5 #8 C7 2 2 3 1 1 -134.670 0.319 -0.325 1.553 -0.487 C3 C2 #3 C1 #2 N1 2 2 3 9 1 179.747 0.000 0.296 1.514 0.481 C3 C2 #3 N2 #7 H4 2 2 40 28 0 -10.824 -0.372 0.000 3.305 -0.530 C3 C2 #3 N2 #7 H5 2 2 40 28 0 -175.107 0.015 0.000 3.305 -0.530 C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.131 0.000 0.000 12.000 0.000 C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.525 0.008 0.000 12.000 0.000 C3 C5 #8 C7 #11 H1 2 3 1 5 2 19.049 0.089 0.000 0.000 0.115 C3 C5 #8 C7 #11 H2 2 3 1 5 2 137.341 0.093 0.000 0.000 0.115 C3 C5 #8 C7 #11 H3 2 3 1 5 2 -102.764 0.093 0.000 0.000 0.115 C4 O1 #1 C1 #2 N1 2 6 3 9 0 -178.542 0.004 0.000 5.500 0.000 C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.540 0.001 0.000 12.000 0.000 C4 C3 #4 C5 #8 O2 2 2 3 7 1 -138.420 0.917 0.362 1.978 0.000 C4 C3 #4 C5 #8 C7 2 2 3 1 1 43.008 0.351 -0.325 1.553 -0.487 N1 C1 #2 C2 #3 N2 9 3 2 40 1 -0.612 0.000 0.000 2.500 0.000 N2 C2 #3 C3 #4 C5 40 2 2 3 0 -2.399 0.021 0.000 12.000 0.000 C5 C3 #4 C4 #5 C6 3 2 2 2 1 6.796 0.025 0.000 1.800 0.000 O2 C5 #8 C7 #11 H1 7 3 1 5 0 -159.522 -0.071 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H2 7 3 1 5 0 -41.231 0.035 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H3 7 3 1 5 0 78.664 -0.891 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 2.0274 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.369 6.086 19.032 -12.947 18.252 2.031 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 C3 #4 3.460 0.065 0.414 -0.350 -0.869 4.015 0.066 N1 #6 C4 #5 3.407 0.109 0.495 -0.386 -4.697 4.015 0.066 N2 #7 O1 #1 3.631 -0.069 0.104 -0.173 13.804 3.742 0.071 N2 #7 C4 #5 3.607 0.000 0.291 -0.291 -4.701 4.055 0.068 N2 #7 N1 #6 2.971 0.731 1.491 -0.760 63.071 3.841 0.072 C5 #8 O1 #1 3.746 -0.067 0.080 -0.147 -7.356 3.799 0.067 C5 #8 C1 #2 3.645 -0.036 0.206 -0.242 19.520 3.984 0.068 C5 #8 N2 #7 3.067 0.640 1.346 -0.706 -35.572 3.938 0.070 O2 #9 C1 #2 4.287 -0.045 0.013 -0.057 -25.557 3.776 0.066 O2 #9 C2 #3 2.922 1.011 1.820 -0.809 -5.464 3.916 0.061 O2 #9 C4 #5 3.621 -0.040 0.163 -0.203 -2.966 3.916 0.061 O2 #9 N2 #7 3.073 0.220 0.701 -0.481 54.542 3.717 0.070 C6 #10 C1 #2 3.447 0.138 0.549 -0.411 -12.514 4.095 0.067 C6 #10 C2 #3 3.558 0.111 0.506 -0.395 -2.369 4.193 0.068 C6 #10 N1 #6 4.615 -0.042 0.011 -0.053 18.153 4.015 0.066 C6 #10 C5 #8 3.199 0.585 1.249 -0.664 -11.374 4.095 0.067 C6 #10 O2 #9 4.248 -0.050 0.021 -0.071 13.213 3.916 0.061 C7 #11 C2 #3 3.678 -0.020 0.239 -0.260 0.466 4.075 0.067 C7 #11 C4 #5 3.218 0.492 1.107 -0.616 0.357 4.075 0.067 C7 #11 N2 #7 4.355 -0.052 0.017 -0.069 -4.139 3.914 0.070 C7 #11 C6 #10 3.324 0.278 0.778 -0.500 -1.801 4.075 0.067 H1 #12 C2 #3 3.718 -0.024 0.032 -0.056 0.000 3.793 0.025 H1 #12 C3 #4 2.654 0.872 1.365 -0.493 0.000 3.793 0.025 H1 #12 C4 #5 2.972 0.205 0.444 -0.239 0.000 3.793 0.025 H1 #12 O2 #9 3.255 -0.036 0.040 -0.076 0.000 3.280 0.036 H1 #12 C6 #10 3.022 0.157 0.372 -0.215 0.000 3.793 0.025 H2 #13 C3 #4 3.366 0.001 0.108 -0.107 0.000 3.793 0.025 H2 #13 O2 #9 2.597 0.257 0.586 -0.329 0.000 3.280 0.036 H3 #14 C3 #4 3.162 0.064 0.225 -0.161 0.000 3.793 0.025 H3 #14 C4 #5 3.542 -0.019 0.058 -0.077 0.000 3.793 0.025 H3 #14 O2 #9 2.831 0.033 0.222 -0.189 0.000 3.280 0.036 H3 #14 C6 #10 3.270 0.023 0.152 -0.129 0.000 3.793 0.025 H4 #15 C1 #2 3.392 -0.032 0.023 -0.055 16.949 3.299 0.033 H4 #15 C3 #4 2.792 0.116 0.343 -0.227 0.505 3.403 0.031 H4 #15 C5 #8 2.870 0.021 0.183 -0.162 22.502 3.299 0.033 H4 #15 O2 #9 2.522 -0.018 0.013 -0.031 -29.440 2.443 0.019 H5 #16 C1 #2 2.638 0.196 0.476 -0.280 21.704 3.299 0.033 H5 #16 C3 #4 3.321 -0.031 0.043 -0.073 0.426 3.403 0.031 H5 #16 N1 #6 2.653 -0.017 0.011 -0.028 -41.775 2.561 0.018 H6 #17 O1 #1 3.374 -0.035 0.029 -0.064 -2.473 3.325 0.035 H6 #17 C3 #4 2.843 0.386 0.703 -0.318 0.186 3.793 0.025 H6 #17 C5 #8 3.015 0.080 0.264 -0.184 8.037 3.633 0.027 H6 #17 C7 #11 2.816 0.239 0.515 -0.275 1.060 3.599 0.028 H6 #17 H1 #12 2.692 -0.008 0.074 -0.082 0.000 2.970 0.022 H6 #17 H3 #14 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H7 #18 O1 #1 2.602 0.300 0.646 -0.346 -3.193 3.325 0.035 H7 #18 C1 #2 3.896 -0.024 0.011 -0.035 7.391 3.633 0.027 H7 #18 C3 #4 3.456 -0.011 0.079 -0.090 0.153 3.793 0.025 H8 #19 O1 #1 2.297 -0.014 0.047 -0.060 -9.621 2.469 0.019 H8 #19 C2 #3 3.287 -0.030 0.049 -0.079 3.416 3.403 0.031 H8 #19 C4 #5 3.628 -0.027 0.014 -0.041 2.770 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAFKIE : 3-METHYL-1-P-TOLYL-TRIAZENE 9909908401 MOL halgren O E = 18.3007 G = 1.52E-07 MMFF94S 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) 18.30074 Bond Stretching 1.57685 Angle Bending 2.33626 Out-of-Plane Bending 0.02196 Stretch-Bend 0.02982 Bond Torsion Rotatable Bonds 2.10575 Ring Bonds 0.06439 Total Torsion 2.17014 Nonbonded vdW Repulsion 37.44905 vdW Attraction -17.64030 Net vdW 19.80875 Electrostatic -7.64304 RMS gradient = 2.56E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.227 5.573 C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.227 5.573 C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.053 5.529 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.213 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 0.258 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 0.259 5.573 C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.070 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 0.002 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 0.002 4.766 C8 #8 N3 #11 1 10 0 1.439 1.436 0.003 0.004 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 1.356 1.347 0.009 0.025 4.480 N3 #11 H31 #22 10 28 0 1.014 1.015 -0.001 0.000 6.663 TOTAL BOND STRAIN ENERGY = 1.5769 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.991 119.977 -0.986 0.014 0.669 C2 C1 #1 N1 37 37 9 1 120.458 121.003 -0.545 0.006 0.974 C6 C1 #1 N1 37 37 9 1 120.516 121.003 -0.487 0.005 0.974 C1 C2 #2 C3 37 37 37 0 120.589 119.977 0.612 0.005 0.669 C1 C2 #2 H2 37 37 5 0 119.460 120.571 -1.111 0.015 0.563 C3 C2 #2 H2 37 37 5 0 119.950 120.571 -0.621 0.005 0.563 C2 C3 #3 C4 37 37 37 0 120.356 119.977 0.379 0.002 0.669 C2 C3 #3 H3 37 37 5 0 119.215 120.571 -1.356 0.023 0.563 C4 C3 #3 H3 37 37 5 0 120.430 120.571 -0.141 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.108 119.977 -0.869 0.011 0.669 C3 C4 #4 C7 37 37 1 0 120.422 120.419 0.003 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 0 120.350 119.977 0.373 0.002 0.669 C4 C5 #5 H5 37 37 5 0 120.434 120.571 -0.137 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.216 120.571 -1.355 0.023 0.563 C1 C6 #6 C5 37 37 37 0 120.594 119.977 0.617 0.006 0.669 C1 C6 #6 H6 37 37 5 0 119.458 120.571 -1.113 0.015 0.563 C5 C6 #6 H6 37 37 5 0 119.947 120.571 -0.624 0.005 0.563 C4 C7 #7 H71 37 1 5 0 110.893 109.491 1.402 0.027 0.627 C4 C7 #7 H72 37 1 5 0 109.983 109.491 0.492 0.003 0.627 C4 C7 #7 H73 37 1 5 0 110.893 109.491 1.402 0.027 0.627 H71 C7 #7 H72 5 1 5 0 108.881 108.836 0.045 0.000 0.516 H71 C7 #7 H73 5 1 5 0 107.233 108.836 -1.603 0.029 0.516 H72 C7 #7 H73 5 1 5 0 108.881 108.836 0.045 0.000 0.516 N3 C8 #8 H81 10 1 5 0 108.055 107.646 0.409 0.003 0.740 N3 C8 #8 H82 10 1 5 0 109.727 107.646 2.081 0.069 0.740 N3 C8 #8 H83 10 1 5 0 109.737 107.646 2.091 0.070 0.740 H81 C8 #8 H82 5 1 5 0 109.006 108.836 0.170 0.000 0.516 H81 C8 #8 H83 5 1 5 0 109.009 108.836 0.173 0.000 0.516 H82 C8 #8 H83 5 1 5 0 111.241 108.836 2.405 0.064 0.516 C1 N1 #9 N2 37 9 9 1 109.856 108.014 1.842 0.103 1.397 N1 N2 #10 N3 9 9 10 0 113.071 109.154 3.917 0.497 1.518 C8 N3 #11 N2 1 10 9 0 124.423 117.005 7.418 1.295 1.132 C8 N3 #11 H31 1 10 28 0 120.989 120.066 0.923 0.010 0.552 N2 N3 #11 H31 9 10 28 0 114.588 114.501 0.087 0.000 0.751 TOTAL ANGLE STRAIN ENERGY = 2.3363 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.991 -0.986 0.024 0.025 -0.411 C6 C1 #1 C2 37 37 37 0 118.991 -0.986 0.024 0.025 -0.411 C2 C1 #1 N1 37 37 9 1 120.458 -0.545 0.024 -0.010 0.300 N1 C1 #1 C2 9 37 37 1 120.458 -0.545 0.012 -0.005 0.300 C6 C1 #1 N1 37 37 9 1 120.516 -0.487 0.024 -0.009 0.300 N1 C1 #1 C6 9 37 37 1 120.516 -0.487 0.012 -0.004 0.300 C1 C2 #2 C3 37 37 37 0 120.589 0.612 0.024 -0.015 -0.411 C3 C2 #2 C1 37 37 37 0 120.589 0.612 0.024 -0.015 -0.411 C1 C2 #2 H2 37 37 5 0 119.460 -1.111 0.024 -0.017 0.250 H2 C2 #2 C1 5 37 37 0 119.460 -1.111 0.003 -0.002 0.279 C3 C2 #2 H2 37 37 5 0 119.950 -0.621 0.024 -0.009 0.250 H2 C2 #2 C3 5 37 37 0 119.950 -0.621 0.003 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 120.356 0.379 0.024 -0.009 -0.411 C4 C3 #3 C2 37 37 37 0 120.356 0.379 0.026 -0.010 -0.411 C2 C3 #3 H3 37 37 5 0 119.215 -1.356 0.024 -0.020 0.250 H3 C3 #3 C2 5 37 37 0 119.215 -1.356 0.004 -0.003 0.279 C4 C3 #3 H3 37 37 5 0 120.430 -0.141 0.026 -0.002 0.250 H3 C3 #3 C4 5 37 37 0 120.430 -0.141 0.004 0.000 0.279 C3 C4 #4 C5 37 37 37 0 119.108 -0.869 0.026 0.023 -0.411 C5 C4 #4 C3 37 37 37 0 119.108 -0.869 0.026 0.023 -0.411 C3 C4 #4 C7 37 37 1 0 120.422 0.003 0.026 0.000 0.311 C7 C4 #4 C3 1 37 37 0 120.422 0.003 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 0 120.350 0.373 0.026 -0.010 -0.411 C6 C5 #5 C4 37 37 37 0 120.350 0.373 0.024 -0.009 -0.411 C4 C5 #5 H5 37 37 5 0 120.434 -0.137 0.026 -0.002 0.250 H5 C5 #5 C4 5 37 37 0 120.434 -0.137 0.004 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.216 -1.355 0.024 -0.020 0.250 H5 C5 #5 C6 5 37 37 0 119.216 -1.355 0.004 -0.003 0.279 C1 C6 #6 C5 37 37 37 0 120.594 0.617 0.024 -0.016 -0.411 C5 C6 #6 C1 37 37 37 0 120.594 0.617 0.024 -0.015 -0.411 C1 C6 #6 H6 37 37 5 0 119.458 -1.113 0.024 -0.017 0.250 H6 C6 #6 C1 5 37 37 0 119.458 -1.113 0.003 -0.002 0.279 C5 C6 #6 H6 37 37 5 0 119.947 -0.624 0.024 -0.009 0.250 H6 C6 #6 C5 5 37 37 0 119.947 -0.624 0.003 -0.001 0.279 C4 C7 #7 H71 37 1 5 0 110.893 1.402 0.014 0.014 0.287 H71 C7 #7 C4 5 1 37 0 110.893 1.402 0.002 0.001 0.074 C4 C7 #7 H72 37 1 5 0 109.983 0.492 0.014 0.005 0.287 H72 C7 #7 C4 5 1 37 0 109.983 0.492 0.001 0.000 0.074 C4 C7 #7 H73 37 1 5 0 110.893 1.402 0.014 0.014 0.287 H73 C7 #7 C4 5 1 37 0 110.893 1.402 0.002 0.001 0.074 H71 C7 #7 H72 5 1 5 0 108.881 0.045 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.881 0.045 0.001 0.000 0.115 H71 C7 #7 H73 5 1 5 0 107.233 -1.603 0.002 -0.001 0.115 H73 C7 #7 H71 5 1 5 0 107.233 -1.603 0.002 -0.001 0.115 H72 C7 #7 H73 5 1 5 0 108.881 0.045 0.001 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.881 0.045 0.002 0.000 0.115 N3 C8 #8 H81 10 1 5 0 108.055 0.409 0.003 0.001 0.261 H81 C8 #8 N3 5 1 10 0 108.055 0.409 0.000 0.000 0.043 N3 C8 #8 H82 10 1 5 0 109.727 2.081 0.003 0.005 0.261 H82 C8 #8 N3 5 1 10 0 109.727 2.081 0.000 0.000 0.043 N3 C8 #8 H83 10 1 5 0 109.737 2.091 0.003 0.005 0.261 H83 C8 #8 N3 5 1 10 0 109.737 2.091 0.000 0.000 0.043 H81 C8 #8 H82 5 1 5 0 109.006 0.170 0.000 0.000 0.115 H82 C8 #8 H81 5 1 5 0 109.006 0.170 0.000 0.000 0.115 H81 C8 #8 H83 5 1 5 0 109.009 0.173 0.000 0.000 0.115 H83 C8 #8 H81 5 1 5 0 109.009 0.173 0.000 0.000 0.115 H82 C8 #8 H83 5 1 5 0 111.241 2.405 0.000 0.000 0.115 H83 C8 #8 H82 5 1 5 0 111.241 2.405 0.000 0.000 0.115 C1 N1 #9 N2 37 9 9 2 109.856 1.842 0.012 0.016 0.300 N2 N1 #9 C1 9 9 37 2 109.856 1.842 0.004 0.005 0.300 N1 N2 #10 N3 9 9 10 0 113.071 3.917 0.004 0.011 0.300 N3 N2 #10 N1 10 9 9 0 113.071 3.917 0.009 0.026 0.300 C8 N3 #11 N2 1 10 9 0 124.423 7.418 0.003 0.018 0.300 N2 N3 #11 C8 9 10 1 0 124.423 7.418 0.009 0.050 0.300 C8 N3 #11 H31 1 10 28 0 120.989 0.923 0.003 0.001 0.155 H31 N3 #11 C8 28 10 1 0 120.989 0.923 -0.001 0.000 -0.051 N2 N3 #11 H31 9 10 28 0 114.588 0.087 0.009 0.001 0.300 H31 N3 #11 N2 28 10 9 0 114.588 0.087 -0.001 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0298 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 1.860 0.003 0.035 C2 C1 N1 C6 #6 37 37 9 37 -1.887 0.003 0.035 C6 C1 N1 C2 #2 37 37 9 37 1.888 0.003 0.035 C1 C2 C3 H2 #12 37 37 37 5 0.348 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.344 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.345 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 -0.095 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.094 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.095 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 1 2.252 0.004 0.040 C3 C4 C7 C5 #5 37 37 1 37 -2.282 0.005 0.040 C5 C4 C7 C3 #3 37 37 1 37 2.282 0.005 0.040 C4 C5 C6 H5 #14 37 37 37 5 -0.093 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.093 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 -0.091 0.000 0.015 C1 C6 C5 H6 #15 37 37 37 5 -0.352 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.348 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.350 0.000 0.015 C8 N3 N2 H31 #22 1 10 9 28 0.000 0.000 0.015 C8 N3 H31 N2 #10 1 10 28 9 0.000 0.000 0.015 N2 N3 H31 C8 #8 9 10 28 1 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0220 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.911 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.199 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.913 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.193 0.001 0.000 7.000 0.000 C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.992 0.000 0.000 12.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.732 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.673 0.000 0.000 7.000 0.000 C2 C1 #1 N1 #9 N2 37 37 9 9 1 -91.764 1.798 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.067 0.002 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.455 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.730 0.001 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.573 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.068 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.039 0.002 0.000 7.000 0.000 C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.815 0.060 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.675 -0.238 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.836 0.087 0.000 -0.420 0.391 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.493 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.044 0.002 0.000 7.000 0.000 C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.832 0.087 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.678 -0.238 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.810 0.060 0.000 -0.420 0.391 C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.573 0.004 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.669 0.000 0.000 7.000 0.000 C6 C1 #1 N1 #9 N2 37 37 9 9 1 90.427 1.800 0.000 1.800 0.000 C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.456 0.005 0.000 7.000 0.000 C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.656 0.006 0.000 7.000 0.000 C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.651 0.006 0.000 7.000 0.000 C8 N3 #11 N2 #10 N1 1 10 9 9 0 0.008 0.000 0.000 6.000 0.000 N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.826 0.007 0.000 7.000 0.000 N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.832 0.007 0.000 7.000 0.000 N1 N2 #10 N3 #11 H31 9 9 10 28 0 -179.986 0.000 0.000 6.000 0.000 N2 N3 #11 C8 #8 H81 9 10 1 5 0 179.994 0.000 0.000 0.000 0.300 N2 N3 #11 C8 #8 H82 9 10 1 5 0 -61.269 0.000 0.000 0.000 0.300 N2 N3 #11 C8 #8 H83 9 10 1 5 0 61.248 0.000 0.000 0.000 0.300 H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.400 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.401 0.000 0.000 7.000 0.000 H81 C8 #8 N3 #11 H31 5 1 10 28 0 -0.012 -0.816 -0.982 -0.207 0.166 H82 C8 #8 N3 #11 H31 5 1 10 28 0 118.725 -0.248 -0.982 -0.207 0.166 H83 C8 #8 N3 #11 H31 5 1 10 28 0 -118.758 -0.248 -0.982 -0.207 0.166 TOTAL TORSION STRAIN ENERGY = 2.1701 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.271 19.809 37.449 -17.640 -7.643 2.106 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.817 3.667 5.429 -1.762 -2.231 4.193 0.068 C5 #5 C2 #2 2.788 4.060 5.943 -1.882 1.975 4.193 0.068 C6 #6 C3 #3 2.787 4.062 5.945 -1.883 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 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C8 #8 C1 #1 4.062 -0.067 0.069 -0.136 4.338 4.075 0.067 N1 #9 C3 #3 3.713 -0.044 0.177 -0.221 1.777 4.015 0.066 N1 #9 C4 #4 4.221 -0.061 0.035 -0.096 1.997 4.015 0.066 N1 #9 C5 #5 3.714 -0.044 0.177 -0.221 1.777 4.015 0.066 N1 #9 C8 #8 2.658 2.967 4.522 -1.555 -4.940 3.867 0.069 N2 #10 C2 #2 3.058 0.840 1.614 -0.775 0.745 4.015 0.066 N2 #10 C3 #3 4.298 -0.057 0.027 -0.085 0.710 4.015 0.066 N2 #10 C5 #5 4.291 -0.058 0.028 -0.086 0.711 4.015 0.066 N2 #10 C6 #6 3.048 0.879 1.670 -0.791 0.748 4.015 0.066 N3 #11 C1 #1 3.418 0.134 0.547 -0.412 -7.817 4.055 0.068 N3 #11 C2 #2 4.271 -0.062 0.035 -0.097 7.010 4.055 0.068 N3 #11 C6 #6 4.264 -0.062 0.036 -0.098 7.022 4.055 0.068 H2 #12 C4 #4 3.410 -0.006 0.092 -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 2.658 0.392 0.755 -0.363 -2.469 3.489 0.031 H2 #12 N2 #10 3.168 -0.013 0.104 -0.117 -0.960 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 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #13 C7 #7 2.734 0.368 0.701 -0.333 1.926 3.599 0.028 H3 #13 H2 #12 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H5 #14 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025 H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.926 3.599 0.028 H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #15 C4 #4 3.410 -0.006 0.092 -0.098 -1.549 3.793 0.025 H6 #15 N1 #9 2.659 0.390 0.752 -0.362 -2.468 3.489 0.031 H6 #15 N2 #10 3.150 -0.010 0.111 -0.121 -0.965 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 0.048 0.184 -0.135 0.000 2.970 0.022 H72 #17 C3 #3 3.022 0.157 0.372 -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 0.796 1.264 -0.467 0.000 3.793 0.025 H73 #18 C6 #6 4.052 -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 3.717 -0.027 0.014 -0.041 0.000 3.489 0.031 H81 #19 N2 #10 3.336 -0.029 0.055 -0.083 0.000 3.489 0.031 H82 #20 C1 #1 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H82 #20 N1 #9 2.692 0.327 0.662 -0.334 0.000 3.489 0.031 H82 #20 N2 #10 2.799 0.177 0.437 -0.261 0.000 3.489 0.031 H83 #21 C1 #1 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H83 #21 N1 #9 2.692 0.327 0.662 -0.335 0.000 3.489 0.031 H83 #21 N2 #10 2.799 0.177 0.437 -0.261 0.000 3.489 0.031 H31 #22 H81 #19 2.307 0.068 0.214 -0.146 0.000 2.792 0.021 H31 #22 H82 #20 2.847 -0.021 0.016 -0.037 0.000 2.792 0.021 H31 #22 H83 #21 2.847 -0.021 0.016 -0.037 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAFPUV : 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 9909908401 MOL halgren O E = 32.0284 G = 5.94E-07 MMFF94S 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) 32.02843 Bond Stretching 0.25780 Angle Bending 6.83706 Out-of-Plane Bending 0.00000 Stretch-Bend 0.14791 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 10.29638 vdW Attraction -5.94848 Net vdW 4.34789 Electrostatic 20.43777 RMS gradient = 3.97E-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 ---------------------------------------------------------------------------------------- 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 0.027 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 1.430 1.413 0.017 0.100 5.076 N4 #7 C2 #9 40 64 0 1.347 1.351 -0.004 0.008 6.644 N4 #7 H1 #10 40 28 0 1.015 1.018 -0.003 0.004 6.576 N4 #7 H2 #11 40 28 0 1.018 1.018 0.000 0.000 6.576 C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313 TOTAL BOND STRAIN ENERGY = 0.2578 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 111.397 107.683 3.714 0.517 1.754 O1 N1 #4 C1 59 65 64 0 103.753 103.452 0.301 0.004 1.788 O1 N2 #5 C2 59 65 64 0 105.641 103.452 2.189 0.185 1.788 O2 N3 #6 O3 32 45 32 0 124.860 128.036 -3.176 0.332 1.467 O2 N3 #6 C1 32 45 64 0 116.568 116.908 -0.340 0.003 1.330 O3 N3 #6 C1 32 45 64 0 118.572 116.908 1.664 0.080 1.330 C2 N4 #7 H1 64 40 28 0 120.787 117.057 3.730 0.196 0.659 C2 N4 #7 H2 64 40 28 0 123.532 117.057 6.475 0.578 0.659 H1 N4 #7 H2 28 40 28 0 115.681 109.160 6.521 0.498 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 0 110.973 113.570 -2.597 0.138 0.916 N3 C1 #8 C2 45 64 64 0 130.238 123.014 7.224 1.000 0.921 N2 C2 #9 N4 65 64 40 0 123.902 129.125 -5.223 0.594 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 0 127.863 123.853 4.010 0.318 0.928 TOTAL ANGLE STRAIN ENERGY = 6.8371 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 111.397 3.714 0.007 0.019 0.300 N2 O1 #1 N1 65 59 65 0 111.397 3.714 0.004 0.012 0.300 O1 N1 #4 C1 59 65 64 0 103.753 0.301 0.007 0.006 1.177 C1 N1 #4 O1 64 65 59 0 103.753 0.301 0.002 0.001 0.594 O1 N2 #5 C2 59 65 64 0 105.641 2.189 0.004 0.027 1.177 C2 N2 #5 O1 64 65 59 0 105.641 2.189 -0.001 -0.004 0.594 O2 N3 #6 O3 32 45 32 0 124.860 -3.176 0.009 -0.021 0.300 O3 N3 #6 O2 32 45 32 0 124.860 -3.176 0.006 -0.015 0.300 O2 N3 #6 C1 32 45 64 0 116.568 -0.340 0.009 -0.002 0.300 C1 N3 #6 O2 64 45 32 0 116.568 -0.340 0.017 -0.004 0.300 O3 N3 #6 C1 32 45 64 0 118.572 1.664 0.006 0.008 0.300 C1 N3 #6 O3 64 45 32 0 118.572 1.664 0.017 0.021 0.300 C2 N4 #7 H1 64 40 28 0 120.787 3.730 -0.004 -0.011 0.300 H1 N4 #7 C2 28 40 64 0 120.787 3.730 -0.003 -0.003 0.100 C2 N4 #7 H2 64 40 28 0 123.532 6.475 -0.004 -0.020 0.300 H2 N4 #7 C2 28 40 64 0 123.532 6.475 0.000 0.001 0.100 H1 N4 #7 H2 28 40 28 0 115.681 6.521 -0.003 -0.005 0.094 H2 N4 #7 H1 28 40 28 0 115.681 6.521 0.000 0.001 0.094 N1 C1 #8 N3 65 64 45 0 118.789 8.268 0.002 0.011 0.300 N3 C1 #8 N1 45 64 65 0 118.789 8.268 0.017 0.105 0.300 N1 C1 #8 C2 65 64 64 0 110.973 -2.597 0.002 -0.004 0.403 C2 C1 #8 N1 64 64 65 0 110.973 -2.597 -0.012 0.006 0.079 N3 C1 #8 C2 45 64 64 0 130.238 7.224 0.017 0.092 0.300 C2 C1 #8 N3 64 64 45 0 130.238 7.224 -0.012 -0.063 0.300 N2 C2 #9 N4 65 64 40 0 123.902 -5.223 -0.001 0.005 0.300 N4 C2 #9 N2 40 64 65 0 123.902 -5.223 -0.004 0.016 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 0 127.863 4.010 -0.004 -0.012 0.300 C1 C2 #9 N4 64 64 40 0 127.863 4.010 -0.012 -0.035 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1479 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.000 0.000 0.150 O2 N3 C1 O3 #3 32 45 64 32 0.000 0.000 0.150 O3 N3 C1 O2 #2 32 45 64 32 0.000 0.000 0.150 C2 N4 H1 H2 #11 64 40 28 28 0.000 0.000 0.030 C2 N4 H2 H1 #10 64 40 28 28 0.000 0.000 0.030 H1 N4 H2 C2 #9 28 40 28 64 0.000 0.000 0.030 N1 C1 N3 C2 #9 65 64 45 64 0.000 0.000 0.040 N1 C1 C2 N3 #6 65 64 64 45 0.000 0.000 0.040 N3 C1 C2 N1 #4 45 64 64 65 0.000 0.000 0.040 N2 C2 N4 C1 #8 65 64 40 64 0.000 0.000 0.040 N2 C2 C1 N4 #7 65 64 64 40 0.000 0.000 0.040 N4 C2 C1 N2 #5 40 64 64 65 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C1 #8 N3 59 65 64 45 0 179.995 0.000 0.000 7.000 0.000 O1 N1 #4 C1 #8 C2 59 65 64 64 0 0.000 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.996 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.005 0.000 0.000 7.000 0.000 O2 N3 #6 C1 #8 N1 32 45 64 65 0 179.998 0.000 0.000 1.800 0.000 O2 N3 #6 C1 #8 C2 32 45 64 64 0 -0.008 0.000 0.000 1.800 0.000 O3 N3 #6 C1 #8 N1 32 45 64 65 0 0.005 0.000 0.000 1.800 0.000 O3 N3 #6 C1 #8 C2 32 45 64 64 0 179.999 0.000 0.000 1.800 0.000 N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.005 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.998 0.000 0.000 7.000 0.000 N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.003 0.000 0.000 7.000 0.000 N2 C2 #9 N4 #7 H1 65 64 40 28 0 0.001 0.000 0.000 3.600 0.000 N2 C2 #9 N4 #7 H2 65 64 40 28 0 -179.994 0.000 0.000 3.600 0.000 N2 C2 #9 C1 #8 N3 65 64 64 45 0 -179.997 0.000 0.000 7.000 0.000 N3 C1 #8 C2 #9 N4 45 64 64 40 0 0.004 0.000 0.000 7.000 0.000 C1 C2 #9 N4 #7 H1 64 64 40 28 0 180.000 0.000 0.000 3.600 0.000 C1 C2 #9 N4 #7 H2 64 64 40 28 0 0.004 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.786 4.348 10.296 -5.948 20.438 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 4.023 -0.052 0.015 -0.068 -10.251 3.559 0.076 N1 #4 O2 #2 3.481 -0.047 0.194 -0.241 15.025 3.767 0.072 N1 #4 O3 #3 2.668 2.246 3.587 -1.341 19.525 3.767 0.072 N2 #5 O2 #2 4.165 -0.055 0.020 -0.075 16.784 3.767 0.072 N3 #6 O1 #1 3.515 -0.044 0.182 -0.225 16.233 3.805 0.067 N3 #6 N2 #5 3.621 -0.036 0.222 -0.258 -26.714 3.962 0.072 N4 #7 O1 #1 3.478 -0.054 0.161 -0.216 -15.072 3.717 0.070 N4 #7 O2 #2 2.913 0.735 1.499 -0.764 51.463 3.767 0.072 N4 #7 O3 #3 4.376 -0.044 0.010 -0.054 34.448 3.767 0.072 N4 #7 N1 #4 3.563 -0.039 0.217 -0.256 24.937 3.890 0.072 N4 #7 N3 #6 3.157 0.457 1.084 -0.627 -65.901 3.962 0.072 C2 #9 O2 #2 2.894 1.370 2.340 -0.971 -16.356 3.955 0.064 C2 #9 O3 #3 3.642 -0.039 0.181 -0.220 -13.041 3.955 0.064 H1 #10 N2 #5 2.621 -0.017 0.016 -0.033 -15.281 2.602 0.017 H1 #10 C1 #8 3.374 -0.031 0.035 -0.066 10.702 3.403 0.031 H2 #11 O2 #2 2.352 -0.016 0.039 -0.055 -28.760 2.494 0.019 H2 #11 N3 #6 2.983 -0.007 0.128 -0.136 42.089 3.321 0.034 H2 #11 C1 #8 2.785 0.122 0.353 -0.230 12.924 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAHBAP : N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 9909908401 MOL halgren O E = 40.9218 G = 4.53E-07 MMFF94S 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) 40.92177 Bond Stretching 1.20474 Angle Bending 8.75794 Out-of-Plane Bending 0.06311 Stretch-Bend 0.74267 Bond Torsion Rotatable Bonds 4.30470 Ring Bonds 1.71118 Total Torsion 6.01588 Nonbonded vdW Repulsion 47.39805 vdW Attraction -24.31538 Net vdW 23.08266 Electrostatic 1.05478 RMS gradient = 3.70E-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 0.038 7.794 O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.039 12.950 O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.098 12.950 N1 #4 C6 #6 10 2 0 1.374 1.362 0.012 0.059 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 1.389 1.369 0.020 0.155 5.829 N2 #5 C8 #12 10 1 0 1.452 1.436 0.016 0.088 4.664 N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.127 4.664 C6 #6 C5 #7 2 2 0 1.345 1.333 0.012 0.090 9.505 C6 #6 C7 #11 2 3 1 1.492 1.468 0.024 0.175 4.565 C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.110 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 0.135 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 0.001 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 = 1.2047 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 101.522 99.688 1.834 0.067 0.923 O1 N1 #4 C6 6 10 2 0 117.909 111.609 6.300 1.169 1.405 O1 N1 #4 C2 6 10 3 0 117.120 110.133 6.987 0.977 0.960 C6 N1 #4 C2 2 10 3 0 124.898 120.703 4.195 0.374 1.000 C7 N2 #5 C8 3 10 1 0 118.787 119.600 -0.813 0.012 0.821 C7 N2 #5 C9 3 10 1 0 125.206 119.600 5.606 0.544 0.821 C8 N2 #5 C9 1 10 1 0 115.968 117.909 -1.941 0.093 1.117 N1 C6 #6 C5 10 2 2 0 119.417 120.828 -1.411 0.044 1.003 N1 C6 #6 C7 10 2 3 1 122.793 115.698 7.095 1.090 1.039 C5 C6 #6 C7 2 2 3 1 117.764 111.297 6.467 0.477 0.545 C6 C5 #7 C4 2 2 2 1 119.866 121.550 -1.684 0.047 0.747 C6 C5 #7 H3 2 2 5 0 121.503 121.004 0.499 0.003 0.535 C4 C5 #7 H3 2 2 5 1 118.628 118.442 0.186 0.000 0.463 C5 C4 #8 C3 2 2 2 1 120.928 121.550 -0.622 0.006 0.747 C5 C4 #8 H4 2 2 5 1 118.109 118.442 -0.333 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 1 119.641 111.297 8.344 0.783 0.545 C4 C3 #9 H5 2 2 5 0 123.269 121.004 2.265 0.059 0.535 C2 C3 #9 H5 3 2 5 1 117.088 117.291 -0.203 0.000 0.487 O2 C2 #10 N1 7 3 10 0 123.646 127.152 -3.506 0.250 0.907 O2 C2 #10 C3 7 3 2 1 121.124 122.623 -1.499 0.047 0.936 N1 C2 #10 C3 10 3 2 1 115.230 111.721 3.509 0.274 1.042 O3 C7 #11 N2 7 3 10 0 123.129 127.152 -4.023 0.331 0.907 O3 C7 #11 C6 7 3 2 1 118.578 122.623 -4.045 0.345 0.936 N2 C7 #11 C6 10 3 2 1 118.229 111.721 6.508 0.924 1.042 N2 C8 #12 H81 10 1 5 0 108.724 107.646 1.078 0.019 0.740 N2 C8 #12 H82 10 1 5 0 112.429 107.646 4.783 0.359 0.740 N2 C8 #12 H83 10 1 5 0 108.743 107.646 1.097 0.019 0.740 H81 C8 #12 H82 5 1 5 0 108.663 108.836 -0.173 0.000 0.516 H81 C8 #12 H83 5 1 5 0 109.407 108.836 0.571 0.004 0.516 H82 C8 #12 H83 5 1 5 0 108.838 108.836 0.002 0.000 0.516 N2 C9 #13 H91 10 1 5 0 112.603 107.646 4.957 0.385 0.740 N2 C9 #13 H92 10 1 5 0 108.603 107.646 0.957 0.015 0.740 N2 C9 #13 H93 10 1 5 0 108.879 107.646 1.233 0.024 0.740 H91 C9 #13 H92 5 1 5 0 109.472 108.836 0.636 0.005 0.516 H91 C9 #13 H93 5 1 5 0 108.031 108.836 -0.805 0.007 0.516 H92 C9 #13 H93 5 1 5 0 109.204 108.836 0.368 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 8.7579 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 101.522 1.834 0.001 0.002 0.419 H1 O1 #1 N1 21 6 10 0 101.522 1.834 0.008 0.006 0.158 O1 N1 #4 C6 6 10 2 0 117.909 6.300 0.001 0.005 0.300 C6 N1 #4 O1 2 10 6 0 117.909 6.300 0.012 0.055 0.300 O1 N1 #4 C2 6 10 3 0 117.120 6.987 0.001 0.010 0.513 C2 N1 #4 O1 3 10 6 0 117.120 6.987 0.008 0.074 0.497 C6 N1 #4 C2 2 10 3 0 124.898 4.195 0.012 0.036 0.300 C2 N1 #4 C6 3 10 2 0 124.898 4.195 0.008 0.027 0.300 C7 N2 #5 C8 3 10 1 0 118.787 -0.813 0.020 -0.014 0.340 C8 N2 #5 C7 1 10 3 0 118.787 -0.813 0.016 0.001 -0.021 C7 N2 #5 C9 3 10 1 0 125.206 5.606 0.020 0.094 0.340 C9 N2 #5 C7 1 10 3 0 125.206 5.606 0.020 -0.006 -0.021 C8 N2 #5 C9 1 10 1 0 115.968 -1.941 0.016 -0.005 0.063 C9 N2 #5 C8 1 10 1 0 115.968 -1.941 0.020 -0.006 0.063 N1 C6 #6 C5 10 2 2 0 119.417 -1.411 0.012 -0.012 0.300 C5 C6 #6 N1 2 2 10 0 119.417 -1.411 0.012 -0.012 0.300 N1 C6 #6 C7 10 2 3 1 122.793 7.095 0.012 0.062 0.300 C7 C6 #6 N1 3 2 10 1 122.793 7.095 0.024 0.126 0.300 C5 C6 #6 C7 2 2 3 2 117.764 6.467 0.012 0.029 0.155 C7 C6 #6 C5 3 2 2 2 117.764 6.467 0.024 0.043 0.112 C6 C5 #7 C4 2 2 2 1 119.866 -1.684 0.012 -0.011 0.219 C4 C5 #7 C6 2 2 2 1 119.866 -1.684 0.017 -0.018 0.250 C6 C5 #7 H3 2 2 5 0 121.503 0.499 0.012 0.003 0.207 H3 C5 #7 C6 5 2 2 0 121.503 0.499 0.003 0.001 0.157 C4 C5 #7 H3 2 2 5 1 118.628 0.186 0.017 0.002 0.267 H3 C5 #7 C4 5 2 2 1 118.628 0.186 0.003 0.000 0.159 C5 C4 #8 C3 2 2 2 1 120.928 -0.622 0.017 -0.007 0.250 C3 C4 #8 C5 2 2 2 1 120.928 -0.622 0.009 -0.003 0.219 C5 C4 #8 H4 2 2 5 1 118.109 -0.333 0.017 -0.004 0.267 H4 C4 #8 C5 5 2 2 1 118.109 -0.333 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 2 119.641 8.344 0.009 0.028 0.155 C2 C3 #9 C4 3 2 2 2 119.641 8.344 0.021 0.049 0.112 C4 C3 #9 H5 2 2 5 0 123.269 2.265 0.009 0.010 0.207 H5 C3 #9 C4 5 2 2 0 123.269 2.265 -0.001 -0.001 0.157 C2 C3 #9 H5 3 2 5 1 117.088 -0.203 0.021 -0.003 0.264 H5 C3 #9 C2 5 2 3 1 117.088 -0.203 -0.001 0.000 0.156 O2 C2 #10 N1 7 3 10 0 123.646 -3.506 0.006 -0.044 0.771 N1 C2 #10 O2 10 3 7 0 123.646 -3.506 0.008 -0.026 0.353 O2 C2 #10 C3 7 3 2 1 121.124 -1.499 0.006 -0.019 0.794 C3 C2 #10 O2 2 3 7 1 121.124 -1.499 0.021 -0.017 0.214 N1 C2 #10 C3 10 3 2 1 115.230 3.509 0.008 0.045 0.600 C3 C2 #10 N1 2 3 10 1 115.230 3.509 0.021 0.054 0.298 O3 C7 #11 N2 7 3 10 0 123.129 -4.023 0.010 -0.081 0.771 N2 C7 #11 O3 10 3 7 0 123.129 -4.023 0.020 -0.070 0.353 O3 C7 #11 C6 7 3 2 1 118.578 -4.045 0.010 -0.084 0.794 C6 C7 #11 O3 2 3 7 1 118.578 -4.045 0.024 -0.051 0.214 N2 C7 #11 C6 10 3 2 1 118.229 6.508 0.020 0.192 0.600 C6 C7 #11 N2 2 3 10 1 118.229 6.508 0.024 0.115 0.298 N2 C8 #12 H81 10 1 5 0 108.724 1.078 0.016 0.012 0.261 H81 C8 #12 N2 5 1 10 0 108.724 1.078 0.001 0.000 0.043 N2 C8 #12 H82 10 1 5 0 112.429 4.783 0.016 0.052 0.261 H82 C8 #12 N2 5 1 10 0 112.429 4.783 0.000 0.000 0.043 N2 C8 #12 H83 10 1 5 0 108.743 1.097 0.016 0.012 0.261 H83 C8 #12 N2 5 1 10 0 108.743 1.097 0.001 0.000 0.043 H81 C8 #12 H82 5 1 5 0 108.663 -0.173 0.001 0.000 0.115 H82 C8 #12 H81 5 1 5 0 108.663 -0.173 0.000 0.000 0.115 H81 C8 #12 H83 5 1 5 0 109.407 0.571 0.001 0.000 0.115 H83 C8 #12 H81 5 1 5 0 109.407 0.571 0.001 0.000 0.115 H82 C8 #12 H83 5 1 5 0 108.838 0.002 0.000 0.000 0.115 H83 C8 #12 H82 5 1 5 0 108.838 0.002 0.001 0.000 0.115 N2 C9 #13 H91 10 1 5 0 112.603 4.957 0.020 0.065 0.261 H91 C9 #13 N2 5 1 10 0 112.603 4.957 -0.002 -0.001 0.043 N2 C9 #13 H92 10 1 5 0 108.603 0.957 0.020 0.012 0.261 H92 C9 #13 N2 5 1 10 0 108.603 0.957 0.001 0.000 0.043 N2 C9 #13 H93 10 1 5 0 108.879 1.233 0.020 0.016 0.261 H93 C9 #13 N2 5 1 10 0 108.879 1.233 0.001 0.000 0.043 H91 C9 #13 H92 5 1 5 0 109.472 0.636 -0.002 0.000 0.115 H92 C9 #13 H91 5 1 5 0 109.472 0.636 0.001 0.000 0.115 H91 C9 #13 H93 5 1 5 0 108.031 -0.805 -0.002 0.000 0.115 H93 C9 #13 H91 5 1 5 0 108.031 -0.805 0.001 0.000 0.115 H92 C9 #13 H93 5 1 5 0 109.204 0.368 0.001 0.000 0.115 H93 C9 #13 H92 5 1 5 0 109.204 0.368 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7427 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -2.621 0.002 0.015 O1 N1 C2 C6 #6 6 10 3 2 2.602 0.002 0.015 C6 N1 C2 O1 #1 2 10 3 6 -2.824 0.003 0.015 C7 N2 C8 C9 #13 3 10 1 1 1.925 0.001 0.015 C7 N2 C9 C8 #12 3 10 1 1 -2.064 0.001 0.015 C8 N2 C9 C7 #11 1 10 1 3 1.876 0.001 0.015 N1 C6 C5 C7 #11 10 2 2 3 1.600 0.001 0.020 N1 C6 C7 C5 #7 10 2 3 2 -1.657 0.001 0.020 C5 C6 C7 N1 #4 2 2 3 10 1.575 0.001 0.020 C6 C5 C4 H3 #14 2 2 2 5 0.457 0.000 0.013 C6 C5 H3 C4 #8 2 2 5 2 -0.464 0.000 0.013 C4 C5 H3 C6 #6 2 2 5 2 0.451 0.000 0.013 C5 C4 C3 H4 #15 2 2 2 5 0.376 0.000 0.013 C5 C4 H4 C3 #9 2 2 5 2 -0.366 0.000 0.013 C3 C4 H4 C5 #7 2 2 5 2 0.376 0.000 0.013 C4 C3 C2 H5 #16 2 2 3 5 0.498 0.000 0.012 C4 C3 H5 C2 #10 2 2 5 3 -0.518 0.000 0.012 C2 C3 H5 C4 #8 3 2 5 2 0.486 0.000 0.012 O2 C2 N1 C3 #9 7 3 10 2 -0.248 0.000 0.116 O2 C2 C3 N1 #4 7 3 2 10 0.241 0.000 0.116 N1 C2 C3 O2 #2 10 3 2 7 -0.228 0.000 0.116 O3 C7 N2 C6 #6 7 3 10 2 -2.587 0.017 0.116 O3 C7 C6 N2 #5 7 3 2 10 2.467 0.015 0.116 N2 C7 C6 O3 #3 10 3 2 7 -2.459 0.015 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0631 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 176.849 0.018 0.000 6.000 0.000 O1 N1 #4 C6 #6 C7 6 10 2 3 2 -1.248 0.003 0.000 6.000 0.000 O1 N1 #4 C2 #10 O2 6 10 3 7 0 1.696 0.703 1.234 8.372 -0.539 O1 N1 #4 C2 #10 C3 6 10 3 2 2 -178.030 0.007 0.000 6.000 0.000 O2 C2 #10 N1 #4 C6 7 3 10 2 0 178.523 0.004 0.000 6.000 0.000 O2 C2 #10 C3 #9 C4 7 3 2 2 1 -178.532 0.001 0.362 1.978 0.000 O2 C2 #10 C3 #9 H5 7 3 2 5 1 0.909 0.001 0.000 2.046 0.000 O3 C7 #11 N2 #5 C8 7 3 10 1 0 -8.860 -0.341 -0.491 6.218 0.000 O3 C7 #11 N2 #5 C9 7 3 10 1 0 173.496 0.078 -0.491 6.218 0.000 O3 C7 #11 C6 #6 N1 7 3 2 10 1 117.630 1.962 0.000 2.500 0.000 O3 C7 #11 C6 #6 C5 7 3 2 2 1 -60.497 1.768 0.362 1.978 0.000 N1 C6 #6 C5 #7 C4 10 2 2 2 0 1.140 0.005 0.000 12.000 0.000 N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.325 0.010 0.000 12.000 0.000 N1 C6 #6 C7 #11 N2 10 2 3 10 1 -65.170 2.059 0.000 2.500 0.000 N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.202 0.380 0.000 1.599 0.380 N1 C2 #10 C3 #9 H5 10 3 2 5 1 -179.358 0.000 0.000 1.409 0.254 N2 C7 #11 C6 #6 C5 10 3 2 2 1 116.703 1.653 0.000 1.599 0.380 C6 N1 #4 O1 #1 H1 2 10 6 21 0 -170.738 -0.037 1.200 0.500 -1.000 C6 N1 #4 C2 #10 C3 2 10 3 2 2 -1.203 0.003 0.000 6.000 0.000 C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.090 0.971 0.094 1.621 0.877 C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.337 0.000 0.317 1.421 -0.870 C6 C7 #11 N2 #5 C8 2 3 10 1 2 174.077 0.064 0.000 6.000 0.000 C6 C7 #11 N2 #5 C9 2 3 10 1 2 -3.568 0.023 0.000 6.000 0.000 C5 C6 #6 N1 #4 C2 2 2 10 3 0 0.045 0.000 0.000 6.000 0.000 C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.125 0.000 0.000 12.000 0.000 C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.529 0.001 0.000 12.000 0.000 C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.332 0.002 0.000 12.000 0.000 C3 C4 #8 C5 #7 H3 2 2 2 5 1 178.390 0.000 0.317 1.421 -0.870 C2 N1 #4 O1 #1 H1 3 10 6 21 0 6.317 -0.354 0.675 -0.185 -1.053 C2 N1 #4 C6 #6 C7 3 10 2 3 2 -178.052 0.007 0.000 6.000 0.000 C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.436 0.001 0.000 12.000 0.000 C7 N2 #5 C8 #12 H81 3 10 1 5 0 -121.380 0.481 -2.334 1.517 -0.065 C7 N2 #5 C8 #12 H82 3 10 1 5 0 -1.019 -2.398 -2.334 1.517 -0.065 C7 N2 #5 C8 #12 H83 3 10 1 5 0 119.574 0.491 -2.334 1.517 -0.065 C7 N2 #5 C9 #13 H91 3 10 1 5 0 -15.362 -2.241 -2.334 1.517 -0.065 C7 N2 #5 C9 #13 H92 3 10 1 5 0 106.045 0.500 -2.334 1.517 -0.065 C7 N2 #5 C9 #13 H93 3 10 1 5 0 -135.145 0.360 -2.334 1.517 -0.065 C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.133 0.000 0.000 12.000 0.000 C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.934 0.079 0.000 0.000 0.706 C8 N2 #5 C9 #13 H92 1 10 1 5 0 -71.659 0.064 0.000 0.000 0.706 C8 N2 #5 C9 #13 H93 1 10 1 5 0 47.151 0.077 0.000 0.000 0.706 C9 N2 #5 C8 #12 H81 1 10 1 5 0 56.479 0.006 0.000 0.000 0.706 C9 N2 #5 C8 #12 H82 1 10 1 5 0 176.841 0.005 0.000 0.000 0.706 C9 N2 #5 C8 #12 H83 1 10 1 5 0 -62.566 0.003 0.000 0.000 0.706 H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.183 -0.405 -0.406 1.767 0.000 H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.032 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.0159 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.442 23.083 47.398 -24.315 1.055 4.305 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.712 0.841 1.677 -0.836 22.387 3.526 0.076 O3 #3 O1 #1 3.709 -0.070 0.040 -0.109 21.927 3.526 0.076 N1 #4 O3 #3 3.412 -0.040 0.204 -0.244 5.474 3.717 0.070 N2 #5 O1 #1 3.106 0.206 0.684 -0.478 30.256 3.742 0.071 N2 #5 N1 #4 3.164 0.318 0.870 -0.552 6.830 3.890 0.072 C6 #6 O2 #2 3.565 -0.027 0.197 -0.225 -4.847 3.916 0.061 C5 #7 O1 #1 3.620 -0.037 0.179 -0.216 4.433 3.936 0.063 C5 #7 O2 #2 4.051 -0.058 0.039 -0.098 6.924 3.916 0.061 C5 #7 O3 #3 2.941 0.931 1.709 -0.777 7.120 3.916 0.061 C5 #7 N2 #5 3.453 0.101 0.487 -0.387 7.042 4.055 0.068 C4 #8 O1 #1 4.151 -0.057 0.031 -0.088 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 4.315 -0.047 0.017 -0.064 6.505 3.916 0.061 C4 #8 N1 #4 2.741 3.458 5.155 -1.698 1.787 4.055 0.068 C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.903 3.936 0.063 C3 #9 C6 #6 2.807 3.801 5.604 -1.803 -1.459 4.193 0.068 C2 #10 N2 #5 4.474 -0.047 0.013 -0.060 -29.832 3.938 0.070 C2 #10 C5 #7 2.822 2.792 4.271 -1.479 -8.007 4.095 0.067 C7 #11 O1 #1 2.842 1.082 1.961 -0.879 -23.088 3.799 0.067 C7 #11 C4 #8 3.775 -0.042 0.186 -0.228 -6.013 4.095 0.067 C7 #11 C3 #9 4.297 -0.062 0.036 -0.098 -6.377 4.095 0.067 C7 #11 C2 #10 3.808 -0.062 0.120 -0.182 24.467 3.984 0.068 C8 #12 O1 #1 4.191 -0.051 0.017 -0.068 -10.234 3.771 0.068 C8 #12 O3 #3 2.778 1.203 2.127 -0.923 -15.066 3.747 0.067 C8 #12 N1 #4 4.498 -0.045 0.011 -0.056 -2.925 3.914 0.070 C8 #12 C6 #6 3.805 -0.050 0.158 -0.208 2.392 4.075 0.067 C9 #13 O1 #1 3.142 0.180 0.625 -0.445 -13.598 3.771 0.068 C9 #13 O3 #3 3.652 -0.065 0.092 -0.157 -11.507 3.747 0.067 C9 #13 N1 #4 3.233 0.225 0.709 -0.484 -4.053 3.914 0.070 C9 #13 C6 #6 2.937 1.694 2.799 -1.105 3.088 4.075 0.067 C9 #13 C5 #7 3.854 -0.057 0.134 -0.191 -3.829 4.075 0.067 C9 #13 C2 #10 4.326 -0.054 0.022 -0.076 14.018 3.961 0.068 H3 #14 O3 #3 2.838 0.030 0.215 -0.186 -9.831 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 3.642 -0.029 0.022 -0.051 -8.907 3.563 0.030 H3 #14 C3 #9 3.390 -0.003 0.100 -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 0.645 1.081 -0.436 8.560 3.633 0.027 H4 #15 N1 #4 3.825 -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 6.571 3.633 0.027 H4 #15 H3 #14 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.982 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 3.888 -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 -0.096 -34.882 2.443 0.019 H1 #17 C6 #6 3.124 -0.018 0.092 -0.109 3.873 3.403 0.031 H1 #17 C2 #10 2.254 1.496 2.261 -0.765 26.621 3.299 0.033 H81 #18 O3 #3 3.573 -0.029 0.012 -0.041 0.000 3.280 0.036 H81 #18 C7 #11 3.159 0.018 0.154 -0.136 0.000 3.633 0.027 H81 #18 C9 #13 2.692 0.452 0.820 -0.368 0.000 3.599 0.028 H82 #19 O3 #3 2.359 0.943 1.551 -0.608 0.000 3.280 0.036 H82 #19 C6 #6 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H82 #19 C7 #11 2.547 0.957 1.501 -0.544 0.000 3.633 0.027 H82 #19 C9 #13 3.415 -0.025 0.055 -0.079 0.000 3.599 0.028 H83 #20 O3 #3 3.474 -0.032 0.017 -0.050 0.000 3.280 0.036 H83 #20 C7 #11 3.149 0.021 0.160 -0.139 0.000 3.633 0.027 H83 #20 C9 #13 2.738 0.360 0.690 -0.330 0.000 3.599 0.028 H91 #21 O1 #1 3.012 -0.013 0.121 -0.135 0.000 3.325 0.035 H91 #21 N1 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030 H91 #21 C6 #6 2.530 1.423 2.090 -0.667 0.000 3.793 0.025 H91 #21 C5 #7 3.251 0.029 0.163 -0.134 0.000 3.793 0.025 H91 #21 C4 #8 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H91 #21 C2 #10 3.586 -0.027 0.032 -0.060 0.000 3.633 0.027 H91 #21 C7 #11 2.694 0.495 0.876 -0.380 0.000 3.633 0.027 H91 #21 C8 #12 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H92 #22 O1 #1 2.867 0.033 0.218 -0.185 0.000 3.325 0.035 H92 #22 N1 #4 3.399 -0.027 0.054 -0.081 0.000 3.563 0.030 H92 #22 C6 #6 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025 H92 #22 C7 #11 3.131 0.027 0.171 -0.145 0.000 3.633 0.027 H92 #22 C8 #12 2.808 0.250 0.531 -0.281 0.000 3.599 0.028 H92 #22 H81 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H93 #23 C6 #6 3.833 -0.024 0.021 -0.046 0.000 3.793 0.025 H93 #23 C7 #11 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027 H93 #23 C8 #12 2.631 0.604 1.030 -0.426 0.000 3.599 0.028 H93 #23 H81 #18 2.889 -0.021 0.031 -0.052 0.000 2.970 0.022 H93 #23 H83 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAJXER : 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 9909908401 MOL halgren O E = -80.4100 G = 7.40E-07 MMFF94S 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) -80.40995 Bond Stretching 2.62343 Angle Bending 17.99679 Out-of-Plane Bending 0.70320 Stretch-Bend -1.08314 Bond Torsion Rotatable Bonds 0.17926 Ring Bonds 3.52235 Total Torsion 3.70161 Nonbonded vdW Repulsion 55.81768 vdW Attraction -37.38451 Net vdW 18.43317 Electrostatic -122.78502 RMS gradient = 3.28E-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 1.378 1.369 0.009 0.037 5.829 N1 #1 C6 #8 10 20 0 1.486 1.456 0.030 0.262 4.240 N1 #1 C8 #15 10 1 0 1.463 1.436 0.027 0.229 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 1.376 1.369 0.007 0.018 5.829 N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.019 6.663 C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.173 12.950 C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.077 3.298 C5 #7 C6 #8 20 20 0 1.549 1.526 0.023 0.132 3.663 C5 #7 C7 #9 20 1 0 1.539 1.504 0.035 0.372 4.650 C5 #7 C41 #13 20 20 0 1.551 1.526 0.025 0.156 3.663 C6 #8 C51 #14 20 20 0 1.551 1.526 0.025 0.162 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 1.359 1.370 -0.011 0.050 6.110 N11 #10 C51 #14 40 20 0 1.434 1.427 0.007 0.016 4.784 N11 #10 C10 #17 40 1 0 1.441 1.446 -0.005 0.009 4.922 C21 #11 N31 #12 3 9 0 1.297 1.290 0.007 0.032 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 1.479 1.447 0.032 0.295 4.401 C41 #13 C51 #14 20 20 0 1.555 1.526 0.029 0.205 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 1.093 1.093 0.000 0.000 4.852 C8 #15 C9 #16 1 1 0 1.530 1.508 0.022 0.145 4.258 C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #16 C10 #17 1 1 0 1.529 1.508 0.021 0.124 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 0.004 4.766 C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.6234 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 124.219 122.540 1.679 0.057 0.936 C2 N1 #1 C8 3 10 1 0 118.565 119.600 -1.035 0.019 0.821 C6 N1 #1 C8 20 10 1 0 116.981 119.679 -2.698 0.156 0.960 N1 C2 #2 O1 10 3 7 0 123.197 127.152 -3.955 0.320 0.907 N1 C2 #2 N3 10 3 10 0 117.331 114.923 2.408 0.201 1.612 O1 C2 #2 N3 7 3 10 0 119.468 127.152 -7.684 1.237 0.907 C2 N3 #4 C4 3 10 3 0 129.611 120.274 9.337 1.267 0.709 C2 N3 #4 H3 3 10 28 0 115.167 120.277 -5.110 0.341 0.575 C4 N3 #4 H3 3 10 28 0 115.067 120.277 -5.210 0.355 0.575 N3 C4 #5 O2 10 3 7 0 118.693 127.152 -8.459 1.507 0.907 N3 C4 #5 C5 10 3 20 0 116.283 115.213 1.070 0.025 1.019 O2 C4 #5 C5 7 3 20 0 124.967 129.492 -4.525 0.330 0.713 C4 C5 #7 C6 3 20 20 0 115.856 118.273 -2.417 0.111 0.849 C4 C5 #7 C7 3 20 1 0 110.768 114.940 -4.172 0.356 0.906 C4 C5 #7 C41 3 20 20 0 117.471 118.273 -0.802 0.012 0.849 C6 C5 #7 C7 20 20 1 0 110.712 113.313 -2.601 0.076 0.502 C6 C5 #7 C41 20 20 20 4 89.603 90.294 -0.691 0.012 1.149 C7 C5 #7 C41 1 20 20 0 110.837 113.313 -2.476 0.069 0.502 N1 C6 #8 C5 10 20 20 0 115.758 113.170 2.588 0.149 1.032 N1 C6 #8 C51 10 20 20 0 115.494 113.170 2.324 0.120 1.032 N1 C6 #8 H6 10 20 5 0 108.877 112.010 -3.133 0.146 0.663 C5 C6 #8 C51 20 20 20 4 89.979 90.294 -0.315 0.003 1.149 C5 C6 #8 H6 20 20 5 0 113.531 113.940 -0.409 0.002 0.564 C51 C6 #8 H6 20 20 5 0 112.315 113.940 -1.625 0.033 0.564 C5 C7 #9 H71 20 1 5 0 111.829 111.000 0.829 0.011 0.706 C5 C7 #9 H72 20 1 5 0 110.791 111.000 -0.209 0.001 0.706 C5 C7 #9 H73 20 1 5 0 110.683 111.000 -0.317 0.002 0.706 H71 C7 #9 H72 5 1 5 0 107.564 108.836 -1.272 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 0 108.042 108.836 -0.794 0.007 0.516 C21 N11 #10 C51 3 40 20 0 106.940 112.139 -5.199 0.694 1.130 C21 N11 #10 C10 3 40 1 0 127.062 118.319 8.743 1.585 1.007 C51 N11 #10 C10 20 40 1 0 122.930 114.970 7.960 1.373 1.047 N11 C21 #11 N31 40 3 9 0 118.336 128.078 -9.742 1.876 0.844 N11 C21 #11 H21 40 3 5 0 117.026 111.684 5.342 0.578 0.959 N31 C21 #11 H21 9 3 5 0 124.595 119.491 5.104 0.343 0.623 C21 N31 #12 C41 3 9 20 0 105.571 109.751 -4.180 0.472 1.198 C5 C41 #13 N31 20 20 9 0 115.121 109.640 5.481 0.699 1.103 C5 C41 #13 C51 20 20 20 4 89.784 90.294 -0.510 0.007 1.149 C5 C41 #13 H41 20 20 5 0 116.732 113.940 2.792 0.095 0.564 N31 C41 #13 C51 9 20 20 0 104.880 109.640 -4.760 0.566 1.103 N31 C41 #13 H41 9 20 5 0 112.394 112.826 -0.432 0.003 0.657 C51 C41 #13 H41 20 20 5 0 115.431 113.940 1.491 0.027 0.564 C6 C51 #14 N11 20 20 40 0 114.842 110.254 4.588 0.490 1.097 C6 C51 #14 C41 20 20 20 4 89.372 90.294 -0.922 0.022 1.149 C6 C51 #14 H51 20 20 5 0 116.137 113.940 2.197 0.059 0.564 N11 C51 #14 C41 40 20 20 0 103.635 110.254 -6.619 1.102 1.097 N11 C51 #14 H51 40 20 5 0 114.028 111.331 2.697 0.107 0.682 C41 C51 #14 H51 20 20 5 0 115.765 113.940 1.825 0.041 0.564 N1 C8 #15 C9 10 1 1 0 111.901 109.960 1.941 0.086 1.050 N1 C8 #15 H81 10 1 5 0 108.788 107.646 1.142 0.021 0.740 N1 C8 #15 H82 10 1 5 0 108.953 107.646 1.307 0.027 0.740 C9 C8 #15 H81 1 1 5 0 110.909 110.549 0.360 0.002 0.636 C9 C8 #15 H82 1 1 5 0 109.052 110.549 -1.497 0.032 0.636 H81 C8 #15 H82 5 1 5 0 107.103 108.836 -1.733 0.034 0.516 C8 C9 #16 C10 1 1 1 0 113.118 109.608 3.510 0.224 0.851 C8 C9 #16 H91 1 1 5 0 109.875 110.549 -0.674 0.006 0.636 C8 C9 #16 H92 1 1 5 0 108.688 110.549 -1.861 0.049 0.636 C10 C9 #16 H91 1 1 5 0 109.677 110.549 -0.872 0.011 0.636 C10 C9 #16 H92 1 1 5 0 108.380 110.549 -2.169 0.067 0.636 H91 C9 #16 H92 5 1 5 0 106.896 108.836 -1.940 0.043 0.516 N11 C10 #17 C9 40 1 1 0 111.660 108.678 2.982 0.216 1.130 N11 C10 #17 H101 40 1 5 0 109.774 109.870 -0.096 0.000 0.719 N11 C10 #17 H102 40 1 5 0 109.562 109.870 -0.308 0.002 0.719 C9 C10 #17 H101 1 1 5 0 109.863 110.549 -0.686 0.007 0.636 C9 C10 #17 H102 1 1 5 0 109.275 110.549 -1.274 0.023 0.636 H101 C10 #17 H102 5 1 5 0 106.573 108.836 -2.263 0.059 0.516 TOTAL ANGLE STRAIN ENERGY = 17.9968 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 124.219 1.679 0.009 0.012 0.300 C6 N1 #1 C2 20 10 3 0 124.219 1.679 0.030 0.038 0.300 C2 N1 #1 C8 3 10 1 0 118.565 -1.035 0.009 -0.008 0.340 C8 N1 #1 C2 1 10 3 0 118.565 -1.035 0.027 0.001 -0.021 C6 N1 #1 C8 20 10 1 0 116.981 -2.698 0.030 -0.061 0.300 C8 N1 #1 C6 1 10 20 0 116.981 -2.698 0.027 -0.054 0.300 N1 C2 #2 O1 10 3 7 0 123.197 -3.955 0.009 -0.033 0.353 O1 C2 #2 N1 7 3 10 0 123.197 -3.955 0.008 -0.063 0.771 N1 C2 #2 N3 10 3 10 0 117.331 2.408 0.009 0.060 1.050 N3 C2 #2 N1 10 3 10 0 117.331 2.408 -0.005 -0.029 1.050 O1 C2 #2 N3 7 3 10 0 119.468 -7.684 0.008 -0.123 0.771 N3 C2 #2 O1 10 3 7 0 119.468 -7.684 -0.005 0.031 0.353 C2 N3 #4 C4 3 10 3 0 129.611 9.337 -0.005 0.023 -0.219 C4 N3 #4 C2 3 10 3 0 129.611 9.337 0.007 -0.034 -0.219 C2 N3 #4 H3 3 10 28 0 115.167 -5.110 -0.005 0.008 0.137 H3 N3 #4 C2 28 10 3 0 115.167 -5.110 -0.006 0.005 0.066 C4 N3 #4 H3 3 10 28 0 115.067 -5.210 0.007 -0.012 0.137 H3 N3 #4 C4 28 10 3 0 115.067 -5.210 -0.006 0.005 0.066 N3 C4 #5 O2 10 3 7 0 118.693 -8.459 0.007 -0.049 0.353 O2 C4 #5 N3 7 3 10 0 118.693 -8.459 0.014 -0.226 0.771 N3 C4 #5 C5 10 3 20 0 116.283 1.070 0.007 0.005 0.300 C5 C4 #5 N3 20 3 10 0 116.283 1.070 0.018 0.015 0.300 O2 C4 #5 C5 7 3 20 0 124.967 -4.525 0.014 -0.136 0.865 C5 C4 #5 O2 20 3 7 0 124.967 -4.525 0.018 0.038 -0.181 C4 C5 #7 C6 3 20 20 0 115.856 -2.417 0.018 -0.033 0.300 C6 C5 #7 C4 20 20 3 0 115.856 -2.417 0.023 -0.042 0.300 C4 C5 #7 C7 3 20 1 0 110.768 -4.172 0.018 -0.058 0.300 C7 C5 #7 C4 1 20 3 0 110.768 -4.172 0.035 -0.108 0.300 C4 C5 #7 C41 3 20 20 0 117.471 -0.802 0.018 -0.011 0.300 C41 C5 #7 C4 20 20 3 0 117.471 -0.802 0.025 -0.015 0.300 C6 C5 #7 C7 20 20 1 0 110.712 -2.601 0.023 -0.001 0.004 C7 C5 #7 C6 1 20 20 0 110.712 -2.601 0.035 -0.040 0.179 C6 C5 #7 C41 20 20 20 4 89.603 -0.691 0.023 -0.011 0.283 C41 C5 #7 C6 20 20 20 4 89.603 -0.691 0.025 -0.012 0.283 C7 C5 #7 C41 1 20 20 0 110.837 -2.476 0.035 -0.038 0.179 C41 C5 #7 C7 20 20 1 0 110.837 -2.476 0.025 -0.001 0.004 N1 C6 #8 C5 10 20 20 0 115.758 2.588 0.030 0.059 0.300 C5 C6 #8 N1 20 20 10 0 115.758 2.588 0.023 0.045 0.300 N1 C6 #8 C51 10 20 20 0 115.494 2.324 0.030 0.053 0.300 C51 C6 #8 N1 20 20 10 0 115.494 2.324 0.025 0.045 0.300 N1 C6 #8 H6 10 20 5 0 108.877 -3.133 0.030 -0.071 0.300 H6 C6 #8 N1 5 20 10 0 108.877 -3.133 0.005 -0.004 0.100 C5 C6 #8 C51 20 20 20 4 89.979 -0.315 0.023 -0.005 0.283 C51 C6 #8 C5 20 20 20 4 89.979 -0.315 0.025 -0.006 0.283 C5 C6 #8 H6 20 20 5 0 113.531 -0.409 0.023 -0.002 0.079 H6 C6 #8 C5 5 20 20 0 113.531 -0.409 0.005 -0.001 0.101 C51 C6 #8 H6 20 20 5 0 112.315 -1.625 0.025 -0.008 0.079 H6 C6 #8 C51 5 20 20 0 112.315 -1.625 0.005 -0.002 0.101 C5 C7 #9 H71 20 1 5 0 111.829 0.829 0.035 0.024 0.327 H71 C7 #9 C5 5 1 20 0 111.829 0.829 0.003 0.000 0.069 C5 C7 #9 H72 20 1 5 0 110.791 -0.209 0.035 -0.006 0.327 H72 C7 #9 C5 5 1 20 0 110.791 -0.209 0.003 0.000 0.069 C5 C7 #9 H73 20 1 5 0 110.683 -0.317 0.035 -0.009 0.327 H73 C7 #9 C5 5 1 20 0 110.683 -0.317 0.003 0.000 0.069 H71 C7 #9 H72 5 1 5 0 107.564 -1.272 0.003 -0.001 0.115 H72 C7 #9 H71 5 1 5 0 107.564 -1.272 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 0 108.042 -0.794 0.003 -0.001 0.115 H73 C7 #9 H72 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115 C21 N11 #10 C51 3 40 20 0 106.940 -5.199 -0.011 0.041 0.300 C51 N11 #10 C21 20 40 3 0 106.940 -5.199 0.007 -0.027 0.300 C21 N11 #10 C10 3 40 1 0 127.062 8.743 -0.011 -0.069 0.300 C10 N11 #10 C21 1 40 3 0 127.062 8.743 -0.005 -0.032 0.300 C51 N11 #10 C10 20 40 1 0 122.930 7.960 0.007 0.042 0.300 C10 N11 #10 C51 1 40 20 0 122.930 7.960 -0.005 -0.030 0.300 N11 C21 #11 N31 40 3 9 0 118.336 -9.742 -0.011 0.067 0.260 N31 C21 #11 N11 9 3 40 0 118.336 -9.742 0.007 -0.111 0.680 N11 C21 #11 H21 40 3 5 0 117.026 5.342 -0.011 -0.097 0.685 H21 C21 #11 N11 5 3 40 0 117.026 5.342 0.001 0.001 0.087 N31 C21 #11 H21 9 3 5 0 124.595 5.104 0.007 0.057 0.669 H21 C21 #11 N31 5 3 9 0 124.595 5.104 0.001 0.000 0.037 C21 N31 #12 C41 3 9 20 0 105.571 -4.180 0.007 -0.021 0.300 C41 N31 #12 C21 20 9 3 0 105.571 -4.180 0.032 -0.099 0.300 C5 C41 #13 N31 20 20 9 0 115.121 5.481 0.025 0.103 0.300 N31 C41 #13 C5 9 20 20 0 115.121 5.481 0.032 0.130 0.300 C5 C41 #13 C51 20 20 20 4 89.784 -0.510 0.025 -0.009 0.283 C51 C41 #13 C5 20 20 20 4 89.784 -0.510 0.029 -0.010 0.283 C5 C41 #13 H41 20 20 5 0 116.732 2.792 0.025 0.014 0.079 H41 C41 #13 C5 5 20 20 0 116.732 2.792 0.002 0.001 0.101 N31 C41 #13 C51 9 20 20 0 104.880 -4.760 0.032 -0.113 0.300 C51 C41 #13 N31 20 20 9 0 104.880 -4.760 0.029 -0.103 0.300 N31 C41 #13 H41 9 20 5 0 112.394 -0.432 0.032 -0.010 0.300 H41 C41 #13 N31 5 20 9 0 112.394 -0.432 0.002 0.000 0.100 C51 C41 #13 H41 20 20 5 0 115.431 1.491 0.029 0.008 0.079 H41 C41 #13 C51 5 20 20 0 115.431 1.491 0.002 0.001 0.101 C6 C51 #14 N11 20 20 40 0 114.842 4.588 0.025 0.088 0.300 N11 C51 #14 C6 40 20 20 0 114.842 4.588 0.007 0.024 0.300 C6 C51 #14 C41 20 20 20 4 89.372 -0.922 0.025 -0.017 0.283 C41 C51 #14 C6 20 20 20 4 89.372 -0.922 0.029 -0.019 0.283 C6 C51 #14 H51 20 20 5 0 116.137 2.197 0.025 0.011 0.079 H51 C51 #14 C6 5 20 20 0 116.137 2.197 0.000 0.000 0.101 N11 C51 #14 C41 40 20 20 0 103.635 -6.619 0.007 -0.035 0.300 C41 C51 #14 N11 20 20 40 0 103.635 -6.619 0.029 -0.143 0.300 N11 C51 #14 H51 40 20 5 0 114.028 2.697 0.007 0.014 0.300 H51 C51 #14 N11 5 20 40 0 114.028 2.697 0.000 0.000 0.100 C41 C51 #14 H51 20 20 5 0 115.765 1.825 0.029 0.010 0.079 H51 C51 #14 C41 5 20 20 0 115.765 1.825 0.000 0.000 0.101 N1 C8 #15 C9 10 1 1 0 111.901 1.941 0.027 0.044 0.338 C9 C8 #15 N1 1 1 10 0 111.901 1.941 0.022 0.020 0.187 N1 C8 #15 H81 10 1 5 0 108.788 1.142 0.027 0.020 0.261 H81 C8 #15 N1 5 1 10 0 108.788 1.142 0.003 0.000 0.043 N1 C8 #15 H82 10 1 5 0 108.953 1.307 0.027 0.023 0.261 H82 C8 #15 N1 5 1 10 0 108.953 1.307 0.003 0.000 0.043 C9 C8 #15 H81 1 1 5 0 110.909 0.360 0.022 0.005 0.227 H81 C8 #15 C9 5 1 1 0 110.909 0.360 0.003 0.000 0.070 C9 C8 #15 H82 1 1 5 0 109.052 -1.497 0.022 -0.019 0.227 H82 C8 #15 C9 5 1 1 0 109.052 -1.497 0.003 -0.001 0.070 H81 C8 #15 H82 5 1 5 0 107.103 -1.733 0.003 -0.002 0.115 H82 C8 #15 H81 5 1 5 0 107.103 -1.733 0.003 -0.002 0.115 C8 C9 #16 C10 1 1 1 0 113.118 3.510 0.022 0.040 0.206 C10 C9 #16 C8 1 1 1 0 113.118 3.510 0.021 0.037 0.206 C8 C9 #16 H91 1 1 5 0 109.875 -0.674 0.022 -0.009 0.227 H91 C9 #16 C8 5 1 1 0 109.875 -0.674 0.004 0.000 0.070 C8 C9 #16 H92 1 1 5 0 108.688 -1.861 0.022 -0.024 0.227 H92 C9 #16 C8 5 1 1 0 108.688 -1.861 0.004 -0.001 0.070 C10 C9 #16 H91 1 1 5 0 109.677 -0.872 0.021 -0.010 0.227 H91 C9 #16 C10 5 1 1 0 109.677 -0.872 0.004 -0.001 0.070 C10 C9 #16 H92 1 1 5 0 108.380 -2.169 0.021 -0.025 0.227 H92 C9 #16 C10 5 1 1 0 108.380 -2.169 0.004 -0.001 0.070 H91 C9 #16 H92 5 1 5 0 106.896 -1.940 0.004 -0.002 0.115 H92 C9 #16 H91 5 1 5 0 106.896 -1.940 0.004 -0.002 0.115 N11 C10 #17 C9 40 1 1 0 111.660 2.982 -0.005 -0.011 0.300 C9 C10 #17 N11 1 1 40 0 111.660 2.982 0.021 0.046 0.300 N11 C10 #17 H101 40 1 5 0 109.774 -0.096 -0.005 0.000 0.335 H101 C10 #17 N11 5 1 40 0 109.774 -0.096 0.004 0.000 0.023 N11 C10 #17 H102 40 1 5 0 109.562 -0.308 -0.005 0.001 0.335 H102 C10 #17 N11 5 1 40 0 109.562 -0.308 0.003 0.000 0.023 C9 C10 #17 H101 1 1 5 0 109.863 -0.686 0.021 -0.008 0.227 H101 C10 #17 C9 5 1 1 0 109.863 -0.686 0.004 0.000 0.070 C9 C10 #17 H102 1 1 5 0 109.275 -1.274 0.021 -0.015 0.227 H102 C10 #17 C9 5 1 1 0 109.275 -1.274 0.003 -0.001 0.070 H101 C10 #17 H102 5 1 5 0 106.573 -2.263 0.004 -0.002 0.115 H102 C10 #17 H101 5 1 5 0 106.573 -2.263 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0831 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 5.049 0.008 0.015 C2 N1 C8 C6 #8 3 10 1 20 -4.753 0.007 0.015 C6 N1 C8 C2 #2 20 10 1 3 4.684 0.007 0.015 N1 C2 O1 N3 #4 10 3 7 10 0.656 0.001 0.113 N1 C2 N3 O1 #3 10 3 10 7 -0.618 0.001 0.113 O1 C2 N3 N1 #1 7 3 10 10 0.630 0.001 0.113 C2 N3 C4 H3 #18 3 10 3 28 -4.342 0.006 0.015 C2 N3 H3 C4 #5 3 10 28 3 3.695 0.004 0.015 C4 N3 H3 C2 #2 3 10 28 3 -3.692 0.004 0.015 N3 C4 O2 C5 #7 10 3 7 20 -2.326 0.015 0.129 N3 C4 C5 O2 #6 10 3 20 7 2.276 0.015 0.129 O2 C4 C5 N3 #4 7 3 20 10 -2.490 0.018 0.129 C21 N11 C51 C10 #17 3 40 20 1 -15.511 0.158 0.030 C21 N11 C10 C51 #14 3 40 1 20 18.699 0.230 0.030 C51 N11 C10 C21 #11 20 40 1 3 -17.746 0.207 0.030 N11 C21 N31 H21 #20 40 3 9 5 2.049 0.006 0.067 N11 C21 H21 N31 #12 40 3 5 9 -2.025 0.006 0.067 N31 C21 H21 N11 #10 9 3 5 40 2.191 0.007 0.067 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7032 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 5.944 0.064 0.000 6.000 0.000 N1 C2 #2 N3 #4 H3 10 3 10 28 0 -178.854 0.003 0.000 3.706 1.254 N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.581 0.185 0.000 0.000 0.200 N1 C6 #8 C5 #7 C7 10 20 20 1 0 137.775 0.160 0.000 0.000 0.200 N1 C6 #8 C5 #7 C41 10 20 20 20 0 -110.035 0.187 0.000 0.000 0.200 N1 C6 #8 C51 #14 N11 10 20 20 40 0 5.530 0.196 0.000 0.000 0.200 N1 C6 #8 C51 #14 C41 10 20 20 20 0 110.286 0.187 0.000 0.000 0.200 N1 C6 #8 C51 #14 H51 10 20 20 5 0 -131.103 0.184 0.000 0.000 0.200 N1 C8 #15 C9 #16 C10 10 1 1 1 0 67.746 0.012 0.000 0.000 0.300 N1 C8 #15 C9 #16 H91 10 1 1 5 0 -55.185 0.007 0.000 0.000 0.418 N1 C8 #15 C9 #16 H92 10 1 1 5 0 -171.834 0.019 0.000 0.000 0.418 C2 N1 #1 C6 #8 C5 3 10 20 20 0 -8.158 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 C51 3 10 20 20 0 -111.433 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.149 0.000 0.000 0.000 0.000 C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.895 0.393 -0.884 0.578 0.818 C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.213 0.166 -2.334 1.517 -0.065 C2 N1 #1 C8 #15 H82 3 10 1 5 0 -35.772 -1.618 -2.334 1.517 -0.065 C2 N3 #4 C4 #5 O2 3 10 3 7 0 179.940 0.000 0.733 -0.543 -0.163 C2 N3 #4 C4 #5 C5 3 10 3 20 0 -2.654 0.013 0.000 6.000 0.000 O1 C2 #2 N1 #1 C6 7 3 10 20 0 179.394 0.001 0.000 6.000 0.000 O1 C2 #2 N1 #1 C8 7 3 10 1 0 5.144 -0.440 -0.491 6.218 0.000 O1 C2 #2 N3 #4 C4 7 3 10 3 0 -173.347 -0.010 0.733 -0.543 -0.163 O1 C2 #2 N3 #4 H3 7 3 10 28 0 1.855 0.833 1.168 4.857 -0.341 N3 C2 #2 N1 #1 C6 10 3 10 20 0 0.132 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 C8 10 3 10 1 0 -174.118 0.063 0.000 6.000 0.000 N3 C4 #5 C5 #7 C6 10 3 20 20 0 -5.944 -0.293 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C7 10 3 20 1 0 -133.109 -0.266 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C41 10 3 20 20 0 98.138 -0.212 0.000 0.000 -0.300 C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.119 0.000 0.000 0.000 0.000 C4 C5 #7 C6 #8 H6 3 20 20 5 0 -116.426 0.082 0.000 0.000 0.083 C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.598 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.415 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.417 0.001 0.000 0.000 0.350 C4 C5 #7 C41 #13 N31 3 20 20 9 0 -21.320 0.144 0.000 0.000 0.200 C4 C5 #7 C41 #13 C51 3 20 20 20 0 -127.691 0.000 0.000 0.000 0.000 C4 C5 #7 C41 #13 H41 3 20 20 5 0 113.694 0.081 0.000 0.000 0.083 O2 C4 #5 N3 #4 H3 7 3 10 28 0 4.734 0.863 1.168 4.857 -0.341 O2 C4 #5 C5 #7 C6 7 3 20 20 0 171.279 0.000 0.000 0.000 0.000 O2 C4 #5 C5 #7 C7 7 3 20 1 0 44.114 0.259 0.000 0.400 0.400 O2 C4 #5 C5 #7 C41 7 3 20 20 0 -84.639 0.000 0.000 0.000 0.000 C5 C4 #5 N3 #4 H3 20 3 10 28 0 -177.860 0.008 0.000 6.000 0.000 C5 C6 #8 N1 #1 C8 20 20 10 1 0 166.175 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 N11 20 20 20 40 0 -113.239 0.194 0.000 0.000 0.200 C5 C6 #8 C51 #14 C41 20 20 20 20 4 -8.482 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 H51 20 20 20 5 0 110.128 0.268 -0.057 0.000 0.307 C5 C41 #13 N31 #12 C21 20 20 9 3 0 -103.104 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 C6 20 20 20 20 4 8.471 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 N11 20 20 20 40 0 123.917 0.198 0.000 0.000 0.200 C5 C41 #13 C51 #14 H51 20 20 20 5 0 -110.468 0.270 -0.057 0.000 0.307 C6 N1 #1 C8 #15 C9 20 10 1 1 0 -89.770 0.148 0.000 0.000 0.300 C6 N1 #1 C8 #15 H81 20 10 1 5 0 33.122 0.126 0.000 0.000 0.300 C6 N1 #1 C8 #15 H82 20 10 1 5 0 149.563 0.153 0.000 0.000 0.300 C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.653 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.640 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.528 0.032 0.000 0.000 0.361 C6 C5 #7 C41 #13 N31 20 20 20 9 0 97.886 0.140 0.000 0.000 0.200 C6 C5 #7 C41 #13 C51 20 20 20 20 4 -8.485 0.000 0.000 0.000 0.000 C6 C5 #7 C41 #13 H41 20 20 20 5 0 -127.100 0.285 -0.057 0.000 0.307 C6 C51 #14 N11 #10 C21 20 20 40 3 0 88.940 0.140 0.000 0.000 0.297 C6 C51 #14 N11 #10 C10 20 20 40 1 0 -72.480 0.031 0.000 0.000 0.297 C6 C51 #14 C41 #13 N31 20 20 20 9 0 -107.522 0.179 0.000 0.000 0.200 C6 C51 #14 C41 #13 H41 20 20 20 5 0 128.226 0.282 -0.057 0.000 0.307 C7 C5 #7 C6 #8 C51 1 20 20 20 0 -103.688 0.032 -0.063 -0.064 0.140 C7 C5 #7 C6 #8 H6 1 20 20 5 0 10.768 0.389 0.067 0.081 0.347 C7 C5 #7 C41 #13 N31 1 20 20 9 0 -150.040 0.100 0.000 0.000 0.200 C7 C5 #7 C41 #13 C51 1 20 20 20 0 103.589 0.031 -0.063 -0.064 0.140 C7 C5 #7 C41 #13 H41 1 20 20 5 0 -15.026 0.367 0.067 0.081 0.347 N11 C21 #11 N31 #12 C41 40 3 9 20 0 2.141 0.022 0.000 16.000 0.000 N11 C51 #14 C6 #8 H6 40 20 20 5 0 131.204 0.183 0.000 0.000 0.200 N11 C51 #14 C41 #13 N31 40 20 20 9 0 7.924 0.192 0.000 0.000 0.200 N11 C51 #14 C41 #13 H41 40 20 20 5 0 -116.328 0.198 0.000 0.000 0.200 N11 C10 #17 C9 #16 C8 40 1 1 1 0 -59.315 0.000 0.000 0.000 0.300 N11 C10 #17 C9 #16 H91 40 1 1 5 0 63.725 0.003 0.000 0.000 0.300 N11 C10 #17 C9 #16 H92 40 1 1 5 0 -179.911 0.000 0.000 0.000 0.300 C21 N11 #10 C51 #14 C41 3 40 20 20 0 -6.792 0.288 0.000 0.000 0.297 C21 N11 #10 C51 #14 H51 3 40 20 5 0 -133.509 0.261 0.000 0.000 0.297 C21 N11 #10 C10 #17 C9 3 40 1 1 0 -73.794 0.031 0.000 0.000 0.250 C21 N11 #10 C10 #17 H101 3 40 1 5 0 164.115 0.041 0.000 0.000 0.250 C21 N11 #10 C10 #17 H102 3 40 1 5 0 47.408 0.026 0.000 0.000 0.250 C21 N31 #12 C41 #13 C51 3 9 20 20 0 -6.196 0.000 0.000 0.000 0.000 C21 N31 #12 C41 #13 H41 3 9 20 5 0 119.964 0.000 0.000 0.000 0.000 N31 C21 #11 N11 #10 C51 9 3 40 20 0 3.323 0.013 0.000 3.900 0.000 N31 C21 #11 N11 #10 C10 9 3 40 1 0 163.742 0.306 0.000 3.900 0.000 N31 C41 #13 C51 #14 H51 9 20 20 5 0 133.538 0.176 0.000 0.000 0.200 C41 C5 #7 C6 #8 C51 20 20 20 20 4 8.503 0.000 0.000 0.000 0.000 C41 C5 #7 C6 #8 H6 20 20 20 5 0 122.958 0.292 -0.057 0.000 0.307 C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.163 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.824 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.344 0.027 0.000 0.000 0.361 C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.651 0.001 0.000 16.000 0.000 C41 C51 #14 C6 #8 H6 20 20 20 5 0 -124.040 0.291 -0.057 0.000 0.307 C41 C51 #14 N11 #10 C10 20 20 40 1 0 -168.212 0.027 0.000 0.000 0.297 C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.899 0.000 0.000 0.000 0.000 C51 N11 #10 C21 #11 H21 20 40 3 5 0 -174.376 0.037 0.000 3.900 0.000 C51 N11 #10 C10 #17 C9 20 40 1 1 0 83.751 0.085 0.000 0.000 0.250 C51 N11 #10 C10 #17 H101 20 40 1 5 0 -38.340 0.072 0.000 0.000 0.250 C51 N11 #10 C10 #17 H102 20 40 1 5 0 -155.047 0.092 0.000 0.000 0.250 C8 N1 #1 C6 #8 H6 1 10 20 5 0 -64.519 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 H101 1 1 1 5 0 62.725 -0.030 0.639 -0.630 0.264 C8 C9 #16 C10 #17 H102 1 1 1 5 0 179.317 0.000 0.639 -0.630 0.264 C10 N11 #10 C21 #11 H21 1 40 3 5 0 -13.957 0.227 0.000 3.900 0.000 C10 N11 #10 C51 #14 H51 1 40 20 5 0 65.070 0.005 0.000 0.000 0.297 C10 C9 #16 C8 #15 H81 1 1 1 5 0 -53.935 0.103 0.639 -0.630 0.264 C10 C9 #16 C8 #15 H82 1 1 1 5 0 -171.645 0.003 0.639 -0.630 0.264 H6 C6 #8 C51 #14 H51 5 20 20 5 0 -5.429 0.415 0.000 0.000 0.424 H41 C41 #13 C51 #14 H51 5 20 20 5 0 9.287 0.399 0.000 0.000 0.424 H81 C8 #15 C9 #16 H91 5 1 1 5 0 -176.865 -0.002 0.284 -1.386 0.314 H81 C8 #15 C9 #16 H92 5 1 1 5 0 66.486 -0.958 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H91 5 1 1 5 0 65.425 -0.939 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H92 5 1 1 5 0 -51.225 -0.595 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H101 5 1 1 5 0 -174.235 -0.006 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H102 5 1 1 5 0 -57.643 -0.770 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H101 5 1 1 5 0 -57.871 -0.775 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H102 5 1 1 5 0 58.721 -0.796 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.7016 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -104.173 18.433 55.818 -37.385 -122.785 0.179 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.882 1.483 2.535 -1.051 -28.682 3.938 0.070 C4 #5 O1 #3 3.554 -0.054 0.141 -0.195 -22.730 3.776 0.066 O2 #6 N1 #1 4.109 -0.053 0.019 -0.072 26.631 3.717 0.070 O2 #6 C2 #2 3.552 -0.054 0.142 -0.196 -27.192 3.776 0.066 C5 #7 C2 #2 2.951 1.151 2.063 -0.911 3.035 3.961 0.068 C5 #7 O1 #3 4.177 -0.049 0.016 -0.065 -2.373 3.747 0.067 C6 #8 O1 #3 3.666 -0.066 0.088 -0.153 -8.596 3.747 0.067 C6 #8 N3 #4 2.841 1.640 2.750 -1.110 -9.499 3.914 0.070 C6 #8 O2 #6 3.789 -0.066 0.058 -0.124 -8.320 3.747 0.067 C7 #9 N1 #1 3.771 -0.066 0.112 -0.178 0.000 3.914 0.070 C7 #9 C2 #2 4.219 -0.060 0.030 -0.090 0.000 3.961 0.068 C7 #9 N3 #4 3.650 -0.052 0.168 -0.220 0.000 3.914 0.070 C7 #9 O2 #6 2.976 0.447 1.041 -0.594 0.000 3.747 0.067 N11 #10 N1 #1 2.797 1.892 3.110 -1.218 33.995 3.890 0.072 N11 #10 C2 #2 3.670 -0.051 0.169 -0.221 -40.905 3.938 0.070 N11 #10 N3 #4 4.164 -0.062 0.030 -0.092 25.642 3.890 0.072 N11 #10 C4 #5 4.087 -0.066 0.043 -0.109 -30.759 3.938 0.070 N11 #10 C5 #7 3.212 0.257 0.762 -0.504 -2.687 3.914 0.070 N11 #10 C7 #9 4.443 -0.047 0.013 -0.061 0.000 3.914 0.070 C21 #11 N1 #1 3.285 0.180 0.634 -0.453 -25.637 3.938 0.070 C21 #11 C2 #2 3.683 -0.045 0.182 -0.226 27.005 3.984 0.068 C21 #11 N3 #4 3.857 -0.069 0.091 -0.160 -18.327 3.938 0.070 C21 #11 C4 #5 3.725 -0.052 0.158 -0.210 22.330 3.984 0.068 C21 #11 C5 #7 3.241 0.266 0.765 -0.499 1.765 3.961 0.068 C21 #11 C6 #8 3.125 0.508 1.139 -0.631 7.766 3.961 0.068 N31 #12 N1 #1 3.543 -0.045 0.198 -0.244 39.857 3.841 0.072 N31 #12 C2 #2 3.748 -0.065 0.111 -0.177 -44.466 3.892 0.069 N31 #12 N3 #4 3.459 -0.019 0.266 -0.285 34.177 3.841 0.072 N31 #12 C4 #5 2.936 0.994 1.850 -0.856 -35.466 3.892 0.069 N31 #12 O2 #6 3.564 -0.070 0.099 -0.169 38.596 3.655 0.072 N31 #12 C6 #8 3.076 0.455 1.067 -0.612 -13.213 3.867 0.069 N31 #12 C7 #9 3.824 -0.069 0.080 -0.149 0.000 3.867 0.069 C41 #13 N1 #1 3.223 0.240 0.733 -0.493 -12.777 3.914 0.070 C41 #13 C2 #2 3.773 -0.061 0.125 -0.186 17.200 3.961 0.068 C41 #13 N3 #4 3.485 -0.002 0.295 -0.297 -9.907 3.914 0.070 C41 #13 O2 #6 3.390 -0.023 0.232 -0.256 -11.844 3.747 0.067 C51 #14 C2 #2 3.606 -0.031 0.219 -0.250 11.515 3.961 0.068 C51 #14 N3 #4 3.875 -0.070 0.079 -0.149 -10.157 3.914 0.070 C51 #14 C4 #5 3.467 0.029 0.352 -0.323 10.011 3.961 0.068 C51 #14 C7 #9 3.148 0.407 0.986 -0.579 0.000 3.938 0.068 C8 #15 O1 #3 2.765 1.274 2.224 -0.950 -15.133 3.747 0.067 C8 #15 N3 #4 3.679 -0.057 0.153 -0.209 -9.822 3.914 0.070 C8 #15 C4 #5 4.336 -0.054 0.021 -0.075 13.111 3.961 0.068 C8 #15 C5 #7 3.892 -0.068 0.079 -0.146 1.005 3.938 0.068 C8 #15 N11 #10 2.989 0.853 1.655 -0.802 -16.334 3.914 0.070 C8 #15 C21 #11 3.808 -0.064 0.112 -0.175 11.366 3.961 0.068 C8 #15 N31 #12 4.468 -0.043 0.010 -0.054 -16.256 3.867 0.069 C8 #15 C41 #13 4.247 -0.057 0.025 -0.083 6.656 3.938 0.068 C8 #15 C51 #14 3.152 0.399 0.974 -0.575 5.718 3.938 0.068 C9 #16 C2 #2 3.229 0.286 0.797 -0.511 0.000 3.961 0.068 C9 #16 O1 #3 3.381 -0.020 0.240 -0.260 0.000 3.747 0.067 C9 #16 N3 #4 4.381 -0.051 0.016 -0.067 0.000 3.914 0.070 C9 #16 C5 #7 4.549 -0.042 0.010 -0.053 0.000 3.938 0.068 C9 #16 C6 #8 3.330 0.123 0.527 -0.404 0.000 3.938 0.068 C9 #16 C21 #11 3.211 0.317 0.846 -0.529 0.000 3.961 0.068 C9 #16 N31 #12 4.234 -0.055 0.021 -0.076 0.000 3.867 0.069 C9 #16 C41 #13 4.402 -0.049 0.016 -0.065 0.000 3.938 0.068 C9 #16 C51 #14 3.294 0.163 0.596 -0.433 0.000 3.938 0.068 C10 #17 N1 #1 3.088 0.524 1.175 -0.651 -17.142 3.914 0.070 C10 #17 C2 #2 4.053 -0.066 0.050 -0.117 20.612 3.961 0.068 C10 #17 C5 #7 4.356 -0.052 0.018 -0.070 1.474 3.938 0.068 C10 #17 C6 #8 3.264 0.203 0.662 -0.459 6.242 3.938 0.068 C10 #17 N31 #12 3.637 -0.057 0.150 -0.207 -18.374 3.867 0.069 C10 #17 C41 #13 3.742 -0.060 0.129 -0.189 6.958 3.938 0.068 H3 #18 O1 #3 2.404 -0.019 0.023 -0.042 -21.404 2.443 0.019 H3 #18 O2 #6 2.404 -0.019 0.023 -0.042 -21.406 2.443 0.019 H3 #18 C5 #7 3.390 -0.032 0.021 -0.053 1.420 3.276 0.033 H6 #19 C2 #2 3.233 0.000 0.117 -0.117 0.000 3.633 0.027 H6 #19 N3 #4 3.597 -0.030 0.026 -0.056 0.000 3.563 0.030 H6 #19 C4 #5 3.361 -0.018 0.073 -0.091 0.000 3.633 0.027 H6 #19 C7 #9 2.578 0.768 1.253 -0.485 0.000 3.599 0.028 H6 #19 N11 #10 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030 H6 #19 C41 #13 3.004 0.071 0.253 -0.182 0.000 3.599 0.028 H6 #19 C8 #15 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H6 #19 C9 #16 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H6 #19 C10 #17 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028 H21 #20 C41 #13 3.288 -0.014 0.087 -0.101 1.285 3.599 0.028 H21 #20 C51 #14 3.273 -0.012 0.092 -0.104 1.102 3.599 0.028 H21 #20 C9 #16 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H21 #20 C10 #17 2.746 0.347 0.671 -0.324 1.973 3.599 0.028 H41 #21 C4 #5 3.395 -0.021 0.064 -0.085 0.000 3.633 0.027 H41 #21 C6 #8 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H41 #21 C7 #9 2.649 0.555 0.962 -0.407 0.000 3.599 0.028 H41 #21 N11 #10 3.118 0.013 0.155 -0.142 0.000 3.563 0.030 H41 #21 C21 #11 2.980 0.102 0.301 -0.199 0.000 3.633 0.027 H51 #22 N1 #1 3.411 -0.027 0.052 -0.079 0.000 3.563 0.030 H51 #22 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H51 #22 C7 #9 3.430 -0.025 0.052 -0.077 0.000 3.599 0.028 H51 #22 C21 #11 3.107 0.035 0.187 -0.152 0.000 3.633 0.027 H51 #22 N31 #12 3.280 -0.025 0.068 -0.093 0.000 3.489 0.031 H51 #22 C8 #15 3.757 -0.026 0.016 -0.042 0.000 3.599 0.028 H51 #22 C10 #17 2.921 0.129 0.347 -0.218 0.000 3.599 0.028 H51 #22 H6 #19 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H51 #22 H41 #21 2.505 0.042 0.172 -0.131 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 2.721 0.392 0.735 -0.343 0.000 3.599 0.028 H71 #23 C41 #13 2.729 0.378 0.715 -0.337 0.000 3.599 0.028 H71 #23 C51 #14 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H71 #23 H6 #19 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H71 #23 H41 #21 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H71 #23 H51 #22 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 H72 #24 C4 #5 2.803 0.289 0.584 -0.295 0.000 3.633 0.027 H72 #24 O2 #6 2.785 0.058 0.268 -0.210 0.000 3.280 0.036 H72 #24 C6 #8 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H72 #24 C41 #13 2.885 0.162 0.398 -0.236 0.000 3.599 0.028 H72 #24 C51 #14 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H72 #24 H41 #21 2.701 -0.009 0.071 -0.080 0.000 2.970 0.022 H73 #25 N3 #4 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030 H73 #25 C4 #5 2.778 0.330 0.642 -0.313 0.000 3.633 0.027 H73 #25 O2 #6 3.167 -0.034 0.057 -0.091 0.000 3.280 0.036 H73 #25 C6 #8 2.885 0.161 0.396 -0.236 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 3.882 -0.024 0.011 -0.034 0.000 3.599 0.028 H73 #25 H6 #19 2.658 -0.003 0.086 -0.089 0.000 2.970 0.022 H81 #26 C2 #2 3.300 -0.011 0.091 -0.103 0.000 3.633 0.027 H81 #26 C6 #8 2.594 0.714 1.180 -0.466 0.000 3.599 0.028 H81 #26 N11 #10 3.282 -0.018 0.083 -0.102 0.000 3.563 0.030 H81 #26 C51 #14 3.168 0.008 0.136 -0.129 0.000 3.599 0.028 H81 #26 C10 #17 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H81 #26 H6 #19 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H82 #27 C2 #2 2.578 0.838 1.342 -0.504 0.000 3.633 0.027 H82 #27 O1 #3 2.445 0.610 1.094 -0.484 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 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H91 #28 N1 #1 2.703 0.398 0.754 -0.356 0.000 3.563 0.030 H91 #28 C2 #2 2.979 0.103 0.302 -0.199 0.000 3.633 0.027 H91 #28 O1 #3 2.917 0.000 0.155 -0.155 0.000 3.280 0.036 H91 #28 C6 #8 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H91 #28 N11 #10 2.746 0.318 0.640 -0.322 0.000 3.563 0.030 H91 #28 C21 #11 3.017 0.079 0.262 -0.184 0.000 3.633 0.027 H91 #28 C51 #14 3.739 -0.027 0.017 -0.044 0.000 3.599 0.028 H91 #28 H21 #20 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022 H91 #28 H81 #26 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H91 #28 H82 #27 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H92 #29 N1 #1 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H92 #29 N11 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030 H92 #29 H81 #26 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H92 #29 H82 #27 2.412 0.097 0.264 -0.167 0.000 2.970 0.022 H101 #30 N1 #1 3.527 -0.030 0.034 -0.064 0.000 3.563 0.030 H101 #30 C6 #8 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H101 #30 C21 #11 3.364 -0.019 0.072 -0.091 0.000 3.633 0.027 H101 #30 C51 #14 2.698 0.439 0.801 -0.362 0.000 3.599 0.028 H101 #30 C8 #15 2.824 0.230 0.500 -0.271 0.000 3.599 0.028 H101 #30 H51 #22 2.686 -0.007 0.076 -0.083 0.000 2.970 0.022 H101 #30 H81 #26 2.601 0.009 0.111 -0.102 0.000 2.970 0.022 H101 #30 H91 #28 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H101 #30 H92 #29 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H102 #31 C21 #11 2.762 0.356 0.680 -0.324 0.000 3.633 0.027 H102 #31 C51 #14 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H102 #31 C8 #15 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H102 #31 H21 #20 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H102 #31 H91 #28 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H102 #31 H92 #29 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAKBAS : MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 9909908401 MOL halgren O E = 20.3446 G = 8.80E-07 MMFF94S 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) 20.34466 Bond Stretching 6.44478 Angle Bending 22.12519 Out-of-Plane Bending 0.17863 Stretch-Bend -2.16331 Bond Torsion Rotatable Bonds 9.21702 Ring Bonds -3.77314 Total Torsion 5.44387 Nonbonded vdW Repulsion 88.07066 vdW Attraction -50.07767 Net vdW 37.99300 Electrostatic -49.67750 RMS gradient = 3.77E-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 ---------------------------------------------------------------------------------------- S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.754 4.179 O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.054 12.950 O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.020 9.420 O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.025 9.420 N1 #5 C1 #8 40 2 0 1.385 1.370 0.015 0.101 6.110 N1 #5 C2 #9 40 2 0 1.375 1.370 0.005 0.011 6.110 N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.001 6.576 N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.012 16.582 N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.246 4.705 C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.481 9.505 C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.132 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 1.522 1.482 0.040 0.476 4.539 C3 #10 C14 #21 2 3 1 1.482 1.468 0.014 0.059 4.565 C4 #11 C5 #12 1 2 0 1.539 1.482 0.057 0.939 4.539 C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.881 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 1.432 1.415 0.017 0.108 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 0.567 5.573 C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573 C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.218 5.573 C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306 C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.113 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 1.392 1.374 0.018 0.132 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 0.414 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 = 6.4448 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 127.439 120.651 6.788 0.959 0.997 C1 N1 #5 H1 2 40 28 0 111.312 111.053 0.259 0.001 0.767 C2 N1 #5 H1 2 40 28 0 120.932 111.053 9.879 1.528 0.767 O2 N3 #7 O3 32 45 32 0 124.849 128.036 -3.187 0.334 1.467 O2 N3 #7 C13 32 45 37 0 117.635 117.857 -0.222 0.001 1.298 O3 N3 #7 C13 32 45 37 0 117.448 117.857 -0.409 0.005 1.298 S1 C1 #8 N1 72 2 40 0 115.285 135.317 -20.032 8.222 0.820 S1 C1 #8 C5 72 2 2 0 127.275 134.269 -6.994 0.866 0.770 N1 C1 #8 C5 40 2 2 0 117.438 126.830 -9.392 1.593 0.773 N1 C2 #9 C3 40 2 2 0 118.409 126.830 -8.421 1.272 0.773 N1 C2 #9 C7 40 2 1 0 116.021 118.515 -2.494 0.136 0.982 C3 C2 #9 C7 2 2 1 0 125.554 122.141 3.413 0.167 0.672 C2 C3 #10 C4 2 2 1 0 121.328 122.141 -0.813 0.010 0.672 C2 C3 #10 C14 2 2 3 1 120.501 111.297 9.204 0.947 0.545 C4 C3 #10 C14 1 2 3 1 118.136 116.104 2.032 0.062 0.698 C3 C4 #11 C5 2 1 2 0 113.426 111.453 1.973 0.094 1.113 C3 C4 #11 C8 2 1 37 0 110.695 111.446 -0.751 0.012 0.985 C3 C4 #11 H4 2 1 5 0 106.523 110.292 -3.769 0.202 0.632 C5 C4 #11 C8 2 1 37 0 110.695 111.446 -0.751 0.012 0.985 C5 C4 #11 H4 2 1 5 0 104.522 110.292 -5.770 0.480 0.632 C8 C4 #11 H4 37 1 5 0 110.728 109.491 1.237 0.021 0.627 C1 C5 #12 C4 2 2 1 0 121.074 122.141 -1.067 0.017 0.672 C1 C5 #12 C6 2 2 4 1 122.929 121.053 1.876 0.069 0.902 C4 C5 #12 C6 1 2 4 1 115.995 121.613 -5.618 0.608 0.846 N2 C6 #13 C5 42 4 2 1 171.952 180.000 -8.048 0.672 0.474 C2 C7 #14 H17 2 1 5 0 110.091 110.292 -0.201 0.001 0.632 C2 C7 #14 H27 2 1 5 0 113.517 110.292 3.225 0.141 0.632 C2 C7 #14 H37 2 1 5 0 110.004 110.292 -0.288 0.001 0.632 H17 C7 #14 H27 5 1 5 0 107.332 108.836 -1.504 0.026 0.516 H17 C7 #14 H37 5 1 5 0 108.229 108.836 -0.607 0.004 0.516 H27 C7 #14 H37 5 1 5 0 107.488 108.836 -1.348 0.021 0.516 C4 C8 #15 C9 1 37 37 0 118.393 120.419 -2.026 0.073 0.803 C4 C8 #15 C13 1 37 37 0 124.751 120.419 4.332 0.320 0.803 C9 C8 #15 C13 37 37 37 0 116.838 119.977 -3.139 0.148 0.669 C8 C9 #16 C10 37 37 37 0 121.653 119.977 1.676 0.041 0.669 C8 C9 #16 H9 37 37 5 0 119.977 120.571 -0.594 0.004 0.563 C10 C9 #16 H9 37 37 5 0 118.364 120.571 -2.207 0.061 0.563 C9 C10 #17 C11 37 37 37 0 120.278 119.977 0.301 0.001 0.669 C9 C10 #17 H10 37 37 5 0 119.451 120.571 -1.120 0.016 0.563 C11 C10 #17 H10 37 37 5 0 120.268 120.571 -0.303 0.001 0.563 C10 C11 #18 C12 37 37 37 0 119.678 119.977 -0.299 0.001 0.669 C10 C11 #18 H11 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C12 C11 #18 H11 37 37 5 0 120.305 120.571 -0.266 0.001 0.563 C11 C12 #19 C13 37 37 37 0 119.941 119.977 -0.036 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 0 120.799 120.571 0.228 0.001 0.563 N3 C13 #20 C8 45 37 37 0 122.171 112.337 9.834 2.200 1.114 N3 C13 #20 C12 45 37 37 0 116.213 112.337 3.876 0.357 1.114 C8 C13 #20 C12 37 37 37 0 121.609 119.977 1.632 0.039 0.669 O1 C14 #21 C3 7 3 2 1 120.856 122.623 -1.767 0.065 0.936 O1 C14 #21 C15 7 3 1 0 121.867 124.410 -2.543 0.135 0.938 C3 C14 #21 C15 2 3 1 1 117.239 116.853 0.386 0.004 1.106 C14 C15 #22 H115 3 1 5 0 109.362 108.385 0.977 0.014 0.650 C14 C15 #22 H215 3 1 5 0 111.248 108.385 2.863 0.114 0.650 C14 C15 #22 H315 3 1 5 0 109.099 108.385 0.714 0.007 0.650 H115 C15 #22 H215 5 1 5 0 108.403 108.836 -0.433 0.002 0.516 H115 C15 #22 H315 5 1 5 0 109.804 108.836 0.968 0.011 0.516 H215 C15 #22 H315 5 1 5 0 108.909 108.836 0.073 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 22.1252 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 127.439 6.788 0.015 0.079 0.300 C2 N1 #5 C1 2 40 2 0 127.439 6.788 0.005 0.026 0.300 C1 N1 #5 H1 2 40 28 0 111.312 0.259 0.015 0.003 0.342 H1 N1 #5 C1 28 40 2 0 111.312 0.259 -0.001 0.000 0.156 C2 N1 #5 H1 2 40 28 0 120.932 9.879 0.005 0.043 0.342 H1 N1 #5 C2 28 40 2 0 120.932 9.879 -0.001 -0.005 0.156 O2 N3 #7 O3 32 45 32 0 124.849 -3.187 0.006 -0.013 0.300 O3 N3 #7 O2 32 45 32 0 124.849 -3.187 0.006 -0.015 0.300 O2 N3 #7 C13 32 45 37 0 117.635 -0.222 0.006 -0.001 0.300 C13 N3 #7 O2 37 45 32 0 117.635 -0.222 0.028 -0.005 0.300 O3 N3 #7 C13 32 45 37 0 117.448 -0.409 0.006 -0.002 0.300 C13 N3 #7 O3 37 45 32 0 117.448 -0.409 0.028 -0.009 0.300 S1 C1 #8 N1 72 2 40 0 115.285 -20.032 0.053 -1.327 0.500 N1 C1 #8 S1 40 2 72 0 115.285 -20.032 0.015 -0.232 0.300 S1 C1 #8 C5 72 2 2 0 127.275 -6.994 0.053 -0.463 0.500 C5 C1 #8 S1 2 2 72 0 127.275 -6.994 0.027 -0.144 0.300 N1 C1 #8 C5 40 2 2 0 117.438 -9.392 0.015 -0.142 0.390 C5 C1 #8 N1 2 2 40 0 117.438 -9.392 0.027 -0.186 0.289 N1 C2 #9 C3 40 2 2 0 118.409 -8.421 0.005 -0.042 0.390 C3 C2 #9 N1 2 2 40 0 118.409 -8.421 0.014 -0.086 0.289 N1 C2 #9 C7 40 2 1 0 116.021 -2.494 0.005 -0.010 0.300 C7 C2 #9 N1 1 2 40 0 116.021 -2.494 0.021 -0.040 0.300 C3 C2 #9 C7 2 2 1 0 125.554 3.413 0.014 0.025 0.207 C7 C2 #9 C3 1 2 2 0 125.554 3.413 0.021 0.037 0.203 C2 C3 #10 C4 2 2 1 0 121.328 -0.813 0.014 -0.006 0.207 C4 C3 #10 C2 1 2 2 0 121.328 -0.813 0.040 -0.016 0.203 C2 C3 #10 C14 2 2 3 2 120.501 9.204 0.014 0.051 0.155 C14 C3 #10 C2 3 2 2 2 120.501 9.204 0.014 0.035 0.112 C4 C3 #10 C14 1 2 3 2 118.136 2.032 0.040 0.049 0.244 C14 C3 #10 C4 3 2 1 2 118.136 2.032 0.014 0.020 0.292 C3 C4 #11 C5 2 1 2 0 113.426 1.973 0.040 0.055 0.282 C5 C4 #11 C3 2 1 2 0 113.426 1.973 0.057 0.079 0.282 C3 C4 #11 C8 2 1 37 0 110.695 -0.751 0.040 -0.022 0.300 C8 C4 #11 C3 37 1 2 0 110.695 -0.751 0.052 -0.030 0.300 C3 C4 #11 H4 2 1 5 0 106.523 -3.769 0.040 -0.088 0.234 H4 C4 #11 C3 5 1 2 0 106.523 -3.769 0.002 -0.002 0.088 C5 C4 #11 C8 2 1 37 0 110.695 -0.751 0.057 -0.032 0.300 C8 C4 #11 C5 37 1 2 0 110.695 -0.751 0.052 -0.030 0.300 C5 C4 #11 H4 2 1 5 0 104.522 -5.770 0.057 -0.192 0.234 H4 C4 #11 C5 5 1 2 0 104.522 -5.770 0.002 -0.003 0.088 C8 C4 #11 H4 37 1 5 0 110.728 1.237 0.052 0.047 0.287 H4 C4 #11 C8 5 1 37 0 110.728 1.237 0.002 0.001 0.074 C1 C5 #12 C4 2 2 1 0 121.074 -1.067 0.027 -0.015 0.207 C4 C5 #12 C1 1 2 2 0 121.074 -1.067 0.057 -0.031 0.203 C1 C5 #12 C6 2 2 4 2 122.929 1.876 0.027 0.039 0.300 C6 C5 #12 C1 4 2 2 2 122.929 1.876 0.017 0.023 0.300 C4 C5 #12 C6 1 2 4 2 115.995 -5.618 0.057 -0.240 0.300 C6 C5 #12 C4 4 2 1 2 115.995 -5.618 0.017 -0.070 0.300 C2 C7 #14 H17 2 1 5 0 110.091 -0.201 0.021 -0.003 0.234 H17 C7 #14 C2 5 1 2 0 110.091 -0.201 0.002 0.000 0.088 C2 C7 #14 H27 2 1 5 0 113.517 3.225 0.021 0.041 0.234 H27 C7 #14 C2 5 1 2 0 113.517 3.225 0.000 0.000 0.088 C2 C7 #14 H37 2 1 5 0 110.004 -0.288 0.021 -0.004 0.234 H37 C7 #14 C2 5 1 2 0 110.004 -0.288 0.002 0.000 0.088 H17 C7 #14 H27 5 1 5 0 107.332 -1.504 0.002 -0.001 0.115 H27 C7 #14 H17 5 1 5 0 107.332 -1.504 0.000 0.000 0.115 H17 C7 #14 H37 5 1 5 0 108.229 -0.607 0.002 0.000 0.115 H37 C7 #14 H17 5 1 5 0 108.229 -0.607 0.002 0.000 0.115 H27 C7 #14 H37 5 1 5 0 107.488 -1.348 0.000 0.000 0.115 H37 C7 #14 H27 5 1 5 0 107.488 -1.348 0.002 -0.001 0.115 C4 C8 #15 C9 1 37 37 0 118.393 -2.026 0.052 -0.129 0.485 C9 C8 #15 C4 37 37 1 0 118.393 -2.026 0.039 -0.062 0.311 C4 C8 #15 C13 1 37 37 0 124.751 4.332 0.052 0.276 0.485 C13 C8 #15 C4 37 37 1 0 124.751 4.332 0.035 0.119 0.311 C9 C8 #15 C13 37 37 37 0 116.838 -3.139 0.039 0.127 -0.411 C13 C8 #15 C9 37 37 37 0 116.838 -3.139 0.035 0.114 -0.411 C8 C9 #16 C10 37 37 37 0 121.653 1.676 0.039 -0.068 -0.411 C10 C9 #16 C8 37 37 37 0 121.653 1.676 0.024 -0.041 -0.411 C8 C9 #16 H9 37 37 5 0 119.977 -0.594 0.039 -0.015 0.250 H9 C9 #16 C8 5 37 37 0 119.977 -0.594 0.008 -0.003 0.279 C10 C9 #16 H9 37 37 5 0 118.364 -2.207 0.024 -0.033 0.250 H9 C9 #16 C10 5 37 37 0 118.364 -2.207 0.008 -0.013 0.279 C9 C10 #17 C11 37 37 37 0 120.278 0.301 0.024 -0.007 -0.411 C11 C10 #17 C9 37 37 37 0 120.278 0.301 0.017 -0.005 -0.411 C9 C10 #17 H10 37 37 5 0 119.451 -1.120 0.024 -0.017 0.250 H10 C10 #17 C9 5 37 37 0 119.451 -1.120 0.004 -0.003 0.279 C11 C10 #17 H10 37 37 5 0 120.268 -0.303 0.017 -0.003 0.250 H10 C10 #17 C11 5 37 37 0 120.268 -0.303 0.004 -0.001 0.279 C10 C11 #18 C12 37 37 37 0 119.678 -0.299 0.017 0.005 -0.411 C12 C11 #18 C10 37 37 37 0 119.678 -0.299 0.018 0.006 -0.411 C10 C11 #18 H11 37 37 5 0 120.016 -0.555 0.017 -0.006 0.250 H11 C11 #18 C10 5 37 37 0 120.016 -0.555 0.003 -0.001 0.279 C12 C11 #18 H11 37 37 5 0 120.305 -0.266 0.018 -0.003 0.250 H11 C11 #18 C12 5 37 37 0 120.305 -0.266 0.003 0.000 0.279 C11 C12 #19 C13 37 37 37 0 119.941 -0.036 0.018 0.001 -0.411 C13 C12 #19 C11 37 37 37 0 119.941 -0.036 0.033 0.001 -0.411 C11 C12 #19 H12 37 37 5 0 119.260 -1.311 0.018 -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 0 120.799 0.228 0.033 0.005 0.250 H12 C12 #19 C13 5 37 37 0 120.799 0.228 0.004 0.001 0.279 N3 C13 #20 C8 45 37 37 0 122.171 9.834 0.028 0.205 0.300 C8 C13 #20 N3 37 37 45 0 122.171 9.834 0.035 0.260 0.300 N3 C13 #20 C12 45 37 37 0 116.213 3.876 0.028 0.081 0.300 C12 C13 #20 N3 37 37 45 0 116.213 3.876 0.033 0.097 0.300 C8 C13 #20 C12 37 37 37 0 121.609 1.632 0.035 -0.059 -0.411 C12 C13 #20 C8 37 37 37 0 121.609 1.632 0.033 -0.056 -0.411 O1 C14 #21 C3 7 3 2 1 120.856 -1.767 0.008 -0.027 0.794 C3 C14 #21 O1 2 3 7 1 120.856 -1.767 0.014 -0.013 0.214 O1 C14 #21 C15 7 3 1 0 121.867 -2.543 0.008 -0.042 0.856 C15 C14 #21 O1 1 3 7 0 121.867 -2.543 0.013 -0.013 0.154 C3 C14 #21 C15 2 3 1 2 117.239 0.386 0.014 0.005 0.409 C15 C14 #21 C3 1 3 2 2 117.239 0.386 0.013 0.003 0.246 C14 C15 #22 H115 3 1 5 0 109.362 0.977 0.013 0.005 0.157 H115 C15 #22 C14 5 1 3 0 109.362 0.977 0.000 0.000 0.115 C14 C15 #22 H215 3 1 5 0 111.248 2.863 0.013 0.015 0.157 H215 C15 #22 C14 5 1 3 0 111.248 2.863 0.000 0.000 0.115 C14 C15 #22 H315 3 1 5 0 109.099 0.714 0.013 0.004 0.157 H315 C15 #22 C14 5 1 3 0 109.099 0.714 0.000 0.000 0.115 H115 C15 #22 H215 5 1 5 0 108.403 -0.433 0.000 0.000 0.115 H215 C15 #22 H115 5 1 5 0 108.403 -0.433 0.000 0.000 0.115 H115 C15 #22 H315 5 1 5 0 109.804 0.968 0.000 0.000 0.115 H315 C15 #22 H115 5 1 5 0 109.804 0.968 0.000 0.000 0.115 H215 C15 #22 H315 5 1 5 0 108.909 0.073 0.000 0.000 0.115 H315 C15 #22 H215 5 1 5 0 108.909 0.073 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1633 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 6.051 0.024 0.030 C1 N1 H1 C2 #9 2 40 28 2 -5.155 0.017 0.030 C2 N1 H1 C1 #8 2 40 28 2 5.600 0.021 0.030 O2 N3 O3 C13 #20 32 45 32 37 2.717 0.024 0.150 O2 N3 C13 O3 #4 32 45 37 32 -2.517 0.021 0.150 O3 N3 C13 O2 #3 32 45 37 32 2.513 0.021 0.150 S1 C1 N1 C5 #12 72 2 40 2 -0.450 0.000 0.020 S1 C1 C5 N1 #5 72 2 2 40 0.512 0.000 0.020 N1 C1 C5 S1 #1 40 2 2 72 -0.459 0.000 0.020 N1 C2 C3 C7 #14 40 2 2 1 1.241 0.001 0.020 N1 C2 C7 C3 #10 40 2 1 2 -1.214 0.001 0.020 C3 C2 C7 N1 #5 2 2 1 40 1.341 0.001 0.020 C2 C3 C4 C14 #21 2 2 1 3 1.889 0.002 0.026 C2 C3 C14 C4 #11 2 2 3 1 -1.873 0.002 0.026 C4 C3 C14 C2 #9 1 2 3 2 1.830 0.002 0.026 C1 C5 C4 C6 #13 2 2 1 4 -0.530 0.000 0.020 C1 C5 C6 C4 #11 2 2 4 1 0.540 0.000 0.020 C4 C5 C6 C1 #8 1 2 4 2 -0.505 0.000 0.020 C4 C8 C9 C13 #20 1 37 37 37 1.318 0.002 0.040 C4 C8 C13 C9 #16 1 37 37 37 -1.411 0.002 0.040 C9 C8 C13 C4 #11 37 37 37 1 1.299 0.001 0.040 C8 C9 C10 H9 #28 37 37 37 5 -0.802 0.000 0.015 C8 C9 H9 C10 #17 37 37 5 37 0.788 0.000 0.015 C10 C9 H9 C8 #15 37 37 5 37 -0.776 0.000 0.015 C9 C10 C11 H10 #29 37 37 37 5 -0.505 0.000 0.015 C9 C10 H10 C11 #18 37 37 5 37 0.501 0.000 0.015 C11 C10 H10 C9 #16 37 37 5 37 -0.505 0.000 0.015 C10 C11 C12 H11 #30 37 37 37 5 -0.134 0.000 0.015 C10 C11 H11 C12 #19 37 37 5 37 0.135 0.000 0.015 C12 C11 H11 C10 #17 37 37 5 37 -0.135 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 -0.836 0.001 0.035 N3 C13 C12 C8 #15 45 37 37 37 0.789 0.000 0.035 C8 C13 C12 N3 #7 37 37 37 45 -0.831 0.001 0.035 O1 C14 C3 C15 #22 7 3 2 1 1.970 0.012 0.138 O1 C14 C15 C3 #10 7 3 1 2 -1.991 0.012 0.138 C3 C14 C15 O1 #2 2 3 1 7 1.902 0.011 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1786 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 173.508 0.047 0.000 3.700 0.000 S1 C1 #8 N1 #5 H1 72 2 40 28 0 0.006 0.000 0.000 3.700 0.000 S1 C1 #8 C5 #12 C4 72 2 2 1 0 178.567 0.008 0.000 12.000 0.000 S1 C1 #8 C5 #12 C6 72 2 2 4 0 -2.064 0.016 0.000 12.000 0.000 O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.630 2.127 0.362 1.978 0.000 O1 C14 #21 C3 #10 C4 7 3 2 1 1 102.494 1.520 -0.401 2.028 -0.318 O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.674 -0.153 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.388 -0.031 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.439 -0.833 0.659 -1.407 0.308 O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.803 1.019 0.000 1.800 0.000 O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.266 1.048 0.000 1.800 0.000 O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.034 0.930 0.000 1.800 0.000 O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.898 0.960 0.000 1.800 0.000 N1 C1 #8 C5 #12 C4 40 2 2 1 0 -2.009 0.015 0.000 12.000 0.000 N1 C1 #8 C5 #12 C6 40 2 2 4 0 177.360 0.025 0.000 12.000 0.000 N1 C2 #9 C3 #10 C4 40 2 2 1 0 2.565 0.024 0.000 12.000 0.000 N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.243 0.083 0.000 12.000 0.000 N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.407 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H27 40 2 1 5 0 177.745 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.778 0.000 0.000 0.000 0.000 N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.201 0.022 0.000 7.000 0.000 N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.380 0.006 0.000 7.000 0.000 N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.650 0.004 0.000 7.000 0.000 N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.311 0.004 0.000 7.000 0.000 C1 N1 #5 C2 #9 C3 2 40 2 2 0 5.759 0.037 0.000 3.700 0.000 C1 N1 #5 C2 #9 C7 2 40 2 1 0 -172.861 0.057 0.000 3.700 0.000 C1 C5 #12 C4 #11 C3 2 2 1 2 0 8.768 -0.770 -0.293 0.115 -0.508 C1 C5 #12 C4 #11 C8 2 2 1 37 0 -116.358 -0.644 0.000 0.000 -0.650 C1 C5 #12 C4 #11 H4 2 2 1 5 0 124.388 -0.698 0.501 -0.410 -0.535 C2 N1 #5 C1 #8 C5 2 40 2 2 0 -5.984 0.040 0.000 3.700 0.000 C2 C3 #10 C4 #11 C5 2 2 1 2 0 -9.068 -0.768 -0.293 0.115 -0.508 C2 C3 #10 C4 #11 C8 2 2 1 37 0 116.057 -0.643 0.000 0.000 -0.650 C2 C3 #10 C4 #11 H4 2 2 1 5 0 -123.498 -0.703 0.501 -0.410 -0.535 C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.154 1.038 -0.325 1.553 -0.487 C3 C2 #9 N1 #5 H1 2 2 40 28 0 178.699 0.001 0.000 3.305 -0.530 C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.101 -0.714 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.762 -0.034 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.715 -0.718 0.501 -0.410 -0.535 C3 C4 #11 C5 #12 C6 2 1 2 4 2 -170.643 0.000 0.000 0.000 0.000 C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.614 0.006 0.000 0.000 0.200 C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.990 0.197 0.000 0.000 0.200 C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.566 0.097 0.000 0.000 0.115 C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.852 0.096 0.000 0.000 0.115 C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.321 0.097 0.000 0.000 0.115 C4 C3 #10 C2 #9 C7 1 2 2 1 0 -178.960 0.004 -0.403 12.000 0.000 C4 C3 #10 C14 #21 C15 1 2 3 1 1 -79.722 1.974 0.136 1.798 0.630 C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.111 0.008 0.000 7.000 0.000 C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.962 0.002 0.000 7.000 0.000 C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.781 0.010 0.000 7.000 0.000 C5 C1 #8 N1 #5 H1 2 2 40 28 0 -179.487 0.000 0.000 3.305 -0.530 C5 C4 #11 C3 #10 C14 2 1 2 3 2 168.790 0.000 0.000 0.000 0.000 C5 C4 #11 C8 #15 C9 2 1 37 37 0 60.042 0.000 0.000 0.000 0.200 C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.355 0.200 0.000 0.000 0.200 C6 C5 #12 C4 #11 C8 4 2 1 37 2 64.231 0.000 0.000 0.000 0.000 C6 C5 #12 C4 #11 H4 4 2 1 5 2 -55.022 0.000 0.000 0.000 0.000 C7 C2 #9 N1 #5 H1 1 2 40 28 0 0.080 0.000 0.000 3.700 0.000 C7 C2 #9 C3 #10 C14 1 2 2 3 0 3.232 0.038 0.000 12.000 0.000 C8 C4 #11 C3 #10 C14 37 1 2 3 2 -66.085 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000 C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.452 0.001 0.000 7.000 0.000 C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.424 0.000 0.000 7.000 0.000 C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.616 0.000 0.000 7.000 0.000 C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.480 0.003 0.000 -0.420 0.391 C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.638 0.001 0.000 7.000 0.000 C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.577 0.000 0.000 7.000 0.000 C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.412 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.916 0.000 0.000 7.000 0.000 C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.056 0.002 0.000 7.000 0.000 C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.683 0.000 0.000 7.000 0.000 C13 C8 #15 C4 #11 H4 37 37 1 5 0 -2.916 0.388 0.000 -0.420 0.391 C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.485 0.001 0.000 7.000 0.000 C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.800 0.000 0.000 7.000 0.000 C14 C3 #10 C4 #11 H4 3 2 1 5 2 54.360 -0.002 0.000 0.000 -0.108 H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.364 0.000 0.000 7.000 0.000 H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000 H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.239 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.4439 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.467 37.993 88.071 -50.078 -49.678 9.217 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 3.824 -0.065 0.030 -0.095 25.405 3.559 0.076 N2 #6 S1 #1 4.022 -0.068 0.341 -0.409 43.161 4.379 0.118 N3 #7 N2 #6 4.321 -0.058 0.023 -0.081 -38.386 3.962 0.072 C1 #8 N2 #6 3.570 0.018 0.329 -0.312 -1.917 4.055 0.068 C2 #9 S1 #1 3.995 -0.010 0.524 -0.533 2.234 4.478 0.127 C2 #9 O1 #2 3.137 0.354 0.868 -0.514 1.702 3.916 0.061 C3 #10 S1 #1 4.595 -0.123 0.091 -0.214 8.409 4.478 0.127 C3 #10 O2 #3 3.641 -0.039 0.182 -0.221 5.792 3.955 0.064 C3 #10 N3 #7 4.054 -0.069 0.084 -0.153 -9.086 4.115 0.069 C3 #10 C1 #8 2.862 3.129 4.722 -1.594 -0.529 4.193 0.068 C4 #11 S1 #1 4.207 -0.108 0.202 -0.310 -23.337 4.393 0.117 C4 #11 O1 #2 3.396 -0.026 0.227 -0.252 -17.296 3.747 0.067 C4 #11 O2 #3 3.019 0.451 1.060 -0.609 -23.625 3.795 0.069 C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.564 3.795 0.069 C4 #11 N1 #5 2.795 1.984 3.217 -1.232 -22.059 3.914 0.070 C4 #11 N2 #6 3.479 0.001 0.302 -0.301 -16.510 3.914 0.070 C4 #11 N3 #7 3.064 0.772 1.538 -0.766 30.464 3.984 0.070 C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.898 3.955 0.064 C5 #12 N3 #7 4.156 -0.069 0.061 -0.130 -5.242 4.115 0.069 C5 #12 C2 #9 2.853 3.228 4.853 -1.625 0.240 4.193 0.068 C6 #13 S1 #1 3.206 3.328 5.460 -2.132 -35.757 4.463 0.126 C6 #13 N1 #5 3.690 -0.036 0.207 -0.244 -19.661 4.032 0.068 C6 #13 N3 #7 4.138 -0.069 0.061 -0.130 35.394 4.093 0.070 C6 #13 C2 #9 4.280 -0.066 0.049 -0.115 -1.442 4.174 0.068 C6 #13 C3 #10 3.851 -0.043 0.186 -0.229 -3.890 4.174 0.068 C7 #14 S1 #1 5.031 -0.076 0.020 -0.096 -8.580 4.393 0.117 C7 #14 O1 #2 3.349 -0.008 0.269 -0.276 -7.695 3.747 0.067 C7 #14 C1 #8 3.776 -0.045 0.173 -0.219 0.450 4.075 0.067 C7 #14 C4 #11 3.929 -0.068 0.070 -0.138 3.632 3.938 0.068 C7 #14 C5 #12 4.342 -0.058 0.029 -0.088 -0.765 4.075 0.067 C8 #15 S1 #1 5.103 -0.085 0.023 -0.108 8.786 4.478 0.127 C8 #15 O1 #2 3.478 0.002 0.265 -0.263 7.698 3.916 0.061 C8 #15 O2 #3 2.941 1.120 1.995 -0.875 6.213 3.955 0.064 C8 #15 O3 #4 3.491 0.013 0.303 -0.290 5.249 3.955 0.064 C8 #15 N1 #5 3.865 -0.061 0.125 -0.186 7.304 4.055 0.068 C8 #15 N2 #6 3.772 -0.049 0.168 -0.218 6.945 4.055 0.068 C8 #15 C1 #8 3.559 0.110 0.504 -0.394 -0.495 4.193 0.068 C8 #15 C2 #9 3.535 0.133 0.545 -0.411 0.381 4.193 0.068 C8 #15 C6 #13 3.076 1.322 2.299 -0.977 -5.627 4.174 0.068 C9 #16 S1 #1 5.068 -0.087 0.025 -0.113 9.246 4.478 0.127 C9 #16 O1 #2 3.873 -0.061 0.070 -0.131 7.238 3.916 0.061 C9 #16 O2 #3 4.277 -0.054 0.023 -0.077 5.986 3.955 0.064 C9 #16 N1 #5 3.912 -0.065 0.107 -0.172 7.544 4.055 0.068 C9 #16 N2 #6 4.411 -0.055 0.023 -0.078 6.221 4.055 0.068 C9 #16 N3 #7 3.768 -0.037 0.208 -0.246 -8.874 4.115 0.069 C9 #16 C1 #8 3.718 0.005 0.302 -0.297 -0.661 4.193 0.068 C9 #16 C2 #9 3.744 -0.006 0.277 -0.284 0.501 4.193 0.068 C9 #16 C3 #10 3.117 1.183 2.106 -0.924 1.460 4.193 0.068 C9 #16 C5 #12 3.068 1.442 2.464 -1.022 0.877 4.193 0.068 C9 #16 C6 #13 3.686 0.012 0.317 -0.305 -6.562 4.174 0.068 C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.531 4.115 0.069 C10 #17 C3 #10 4.422 -0.062 0.034 -0.096 1.379 4.193 0.068 C10 #17 C4 #11 3.841 -0.055 0.141 -0.196 -4.032 4.075 0.067 C10 #17 C5 #12 4.363 -0.064 0.041 -0.104 0.826 4.193 0.068 C10 #17 C6 #13 4.729 -0.046 0.013 -0.060 -5.129 4.174 0.068 C11 #18 O3 #4 4.169 -0.059 0.033 -0.091 6.139 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 3.371 5.041 -1.670 1.854 4.193 0.068 C12 #19 O2 #3 3.411 0.060 0.398 -0.337 5.613 3.955 0.064 C12 #19 O3 #4 2.817 1.879 3.031 -1.153 6.776 3.955 0.064 C12 #19 C3 #10 4.792 -0.045 0.012 -0.056 1.273 4.193 0.068 C12 #19 C4 #11 3.899 -0.061 0.116 -0.177 -3.972 4.075 0.067 C12 #19 C5 #12 4.796 -0.044 0.012 -0.056 0.752 4.193 0.068 C12 #19 C6 #13 4.818 -0.042 0.010 -0.053 -5.036 4.174 0.068 C12 #19 C9 #16 2.785 4.091 5.983 -1.892 1.976 4.193 0.068 C13 #20 O1 #2 4.023 -0.059 0.043 -0.102 -6.181 3.916 0.061 C13 #20 N2 #6 4.143 -0.066 0.051 -0.118 -5.867 4.055 0.068 C13 #20 C1 #8 4.838 -0.043 0.010 -0.053 0.452 4.193 0.068 C13 #20 C2 #9 4.796 -0.044 0.012 -0.056 -0.348 4.193 0.068 C13 #20 C3 #10 3.612 0.066 0.424 -0.358 -1.120 4.193 0.068 C13 #20 C5 #12 3.650 0.041 0.376 -0.335 -0.655 4.193 0.068 C13 #20 C6 #13 3.793 -0.029 0.224 -0.253 5.655 4.174 0.068 C13 #20 C10 #17 2.784 4.116 6.015 -1.899 -1.753 4.193 0.068 C14 #21 O2 #3 3.284 0.075 0.442 -0.367 -25.618 3.823 0.068 C14 #21 N1 #5 3.708 -0.057 0.149 -0.206 -19.666 3.938 0.070 C14 #21 N3 #7 4.008 -0.070 0.069 -0.139 36.708 4.006 0.070 C14 #21 C1 #8 4.337 -0.060 0.032 -0.092 1.872 4.095 0.067 C14 #21 C5 #12 3.917 -0.061 0.118 -0.179 -2.273 4.095 0.067 C14 #21 C7 #14 2.975 1.038 1.904 -0.866 5.629 3.961 0.068 C14 #21 C8 #15 3.145 0.752 1.492 -0.740 -5.532 4.095 0.067 C14 #21 C9 #16 3.852 -0.055 0.145 -0.200 -6.314 4.095 0.067 C14 #21 C13 #20 3.811 -0.049 0.165 -0.214 5.658 4.095 0.067 C15 #22 O2 #3 3.184 0.154 0.587 -0.432 -3.257 3.795 0.069 C15 #22 N3 #7 4.241 -0.062 0.031 -0.093 4.281 3.984 0.070 C15 #22 C2 #9 3.424 0.143 0.555 -0.412 -0.167 4.075 0.067 C15 #22 C4 #11 3.361 0.093 0.474 -0.380 1.870 3.938 0.068 C15 #22 C5 #12 4.627 -0.045 0.013 -0.058 -0.317 4.075 0.067 C15 #22 C7 #14 3.795 -0.064 0.108 -0.172 0.728 3.938 0.068 C15 #22 C8 #15 4.159 -0.065 0.051 -0.116 -0.691 4.075 0.067 C15 #22 C13 #20 4.544 -0.049 0.016 -0.065 0.586 4.075 0.067 H1 #23 S1 #1 2.583 0.004 0.128 -0.123 -35.938 2.924 0.028 H1 #23 C3 #10 3.267 -0.029 0.053 -0.082 -3.718 3.403 0.031 H1 #23 C5 #12 3.211 -0.026 0.065 -0.091 -2.236 3.403 0.031 H1 #23 C7 #14 2.602 0.222 0.517 -0.295 5.192 3.276 0.033 H4 #24 O2 #3 2.360 1.207 1.892 -0.686 0.000 3.368 0.034 H4 #24 O3 #4 3.553 -0.031 0.017 -0.049 0.000 3.368 0.034 H4 #24 N1 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030 H4 #24 N2 #6 3.431 -0.028 0.048 -0.076 0.000 3.563 0.030 H4 #24 N3 #7 2.618 0.788 1.278 -0.489 0.000 3.667 0.028 H4 #24 C1 #8 3.194 0.050 0.200 -0.150 0.000 3.793 0.025 H4 #24 C2 #9 3.191 0.051 0.203 -0.151 0.000 3.793 0.025 H4 #24 C6 #13 2.678 0.738 1.189 -0.451 0.000 3.763 0.025 H4 #24 C9 #16 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H4 #24 C13 #20 2.733 0.628 1.037 -0.409 0.000 3.793 0.025 H4 #24 C14 #21 2.761 0.359 0.684 -0.325 0.000 3.633 0.027 H4 #24 C15 #22 3.036 0.054 0.224 -0.170 0.000 3.599 0.028 H17 #25 N1 #5 2.717 0.371 0.715 -0.344 0.000 3.563 0.030 H17 #25 C1 #8 4.018 -0.022 0.012 -0.034 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 3.714 -0.027 0.021 -0.048 0.000 3.633 0.027 H17 #25 H1 #23 2.612 -0.016 0.049 -0.065 0.000 2.792 0.021 H27 #26 O1 #2 2.742 0.089 0.321 -0.232 0.000 3.280 0.036 H27 #26 N1 #5 3.387 -0.026 0.056 -0.083 0.000 3.563 0.030 H27 #26 C3 #10 2.724 0.651 1.068 -0.417 0.000 3.793 0.025 H27 #26 C14 #21 2.570 0.866 1.380 -0.514 0.000 3.633 0.027 H27 #26 C15 #22 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H37 #27 N1 #5 2.746 0.318 0.640 -0.322 0.000 3.563 0.030 H37 #27 C3 #10 3.234 0.035 0.173 -0.139 0.000 3.793 0.025 H37 #27 C14 #21 3.733 -0.027 0.019 -0.046 0.000 3.633 0.027 H37 #27 H1 #23 2.664 -0.019 0.038 -0.057 0.000 2.792 0.021 H9 #28 S1 #1 4.389 -0.034 0.020 -0.055 -10.661 4.182 0.037 H9 #28 N1 #5 3.190 -0.005 0.118 -0.122 -9.223 3.563 0.030 H9 #28 C1 #8 3.149 0.071 0.236 -0.165 0.779 3.793 0.025 H9 #28 C2 #9 3.216 0.041 0.185 -0.144 -0.583 3.793 0.025 H9 #28 C3 #10 2.997 0.179 0.406 -0.226 -2.024 3.793 0.025 H9 #28 C4 #11 2.721 0.393 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 3.763 -0.025 0.025 -0.050 6.428 3.763 0.025 H9 #28 C11 #18 3.396 -0.004 0.097 -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 1.438 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 0.070 0.221 -0.150 2.240 2.970 0.022 H11 #30 C8 #15 3.927 -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 3.648 -0.029 0.012 -0.041 -7.004 3.368 0.034 H12 #31 O3 #4 2.623 0.316 0.665 -0.349 -9.692 3.368 0.034 H12 #31 N3 #7 2.635 0.730 1.199 -0.469 12.618 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 -1.904 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 2.648 0.183 0.473 -0.290 0.000 3.280 0.036 H115 #32 O2 #3 2.793 0.101 0.333 -0.232 0.000 3.368 0.034 H115 #32 N3 #7 3.952 -0.023 0.011 -0.034 0.000 3.667 0.028 H115 #32 C3 #10 3.350 0.004 0.115 -0.110 0.000 3.793 0.025 H215 #33 O1 #2 3.272 -0.036 0.037 -0.074 0.000 3.280 0.036 H215 #33 O2 #3 3.042 -0.011 0.122 -0.134 0.000 3.368 0.034 H215 #33 C2 #9 3.468 -0.013 0.075 -0.088 0.000 3.793 0.025 H215 #33 C3 #10 2.617 1.015 1.555 -0.540 0.000 3.793 0.025 H215 #33 C4 #11 3.087 0.033 0.185 -0.152 0.000 3.599 0.028 H215 #33 H4 #24 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H315 #34 O1 #2 2.803 0.048 0.249 -0.201 0.000 3.280 0.036 H315 #34 C2 #9 3.668 -0.024 0.038 -0.061 0.000 3.793 0.025 H315 #34 C3 #10 3.152 0.069 0.233 -0.164 0.000 3.793 0.025 H315 #34 C7 #14 3.615 -0.028 0.027 -0.055 0.000 3.599 0.028 H315 #34 H27 #26 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAKDOI : 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 9909908401 MOL halgren O E = 53.4288 G = 9.53E-07 MMFF94S 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) 53.42879 Bond Stretching 5.12059 Angle Bending 16.97808 Out-of-Plane Bending 0.50038 Stretch-Bend 0.24315 Bond Torsion Rotatable Bonds 3.42432 Ring Bonds 3.83919 Total Torsion 7.26351 Nonbonded vdW Repulsion 93.97154 vdW Attraction -49.78511 Net vdW 44.18643 Electrostatic -20.86334 RMS gradient = 3.85E-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 3 37 1 1.487 1.457 0.030 0.275 4.488 C1 #1 N1 #18 3 10 0 1.378 1.369 0.009 0.031 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 0.254 5.573 C2 #2 C7 #7 37 37 0 1.407 1.374 0.033 0.414 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 0.158 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 0.190 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 1.404 1.374 0.030 0.348 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 1.522 1.486 0.036 0.422 4.957 C8 #8 C9 #9 1 1 0 1.529 1.508 0.021 0.128 4.258 C8 #8 N2 #19 1 40 0 1.475 1.446 0.029 0.273 4.922 C8 #8 H8 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 C10 #10 1 3 0 1.495 1.492 0.003 0.003 4.190 C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.006 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 0.009 12.950 C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.024 5.801 C11 #11 C12 #12 37 37 0 1.404 1.374 0.030 0.348 5.573 C11 #11 C16 #16 37 37 0 1.411 1.374 0.037 0.513 5.573 C11 #11 N2 #19 37 40 0 1.402 1.398 0.004 0.008 6.168 C12 #12 C13 #13 37 37 0 1.405 1.374 0.031 0.358 5.573 C12 #12 H12 #32 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #13 C14 #14 37 63 0 1.396 1.372 0.024 0.245 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 1.394 1.377 0.017 0.143 7.118 C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.005 3.589 C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.471 6.161 C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.148 4.456 C16 #16 H16 #34 37 5 0 1.086 1.084 0.002 0.001 5.306 N1 #18 N2 #19 10 40 0 1.398 1.382 0.016 0.071 3.841 N1 #18 H10 #35 10 28 0 1.015 1.015 0.000 0.000 6.663 N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243 N4 #21 S1 #25 65 44 0 1.671 1.684 -0.013 0.044 3.374 O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403 TOTAL BOND STRAIN ENERGY = 5.1206 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 1 116.256 112.495 3.761 0.332 1.101 C2 C1 #1 O1 37 3 7 1 121.416 119.968 1.448 0.033 0.734 N1 C1 #1 O1 10 3 7 0 122.311 127.152 -4.841 0.482 0.907 C1 C2 #2 C3 3 37 37 1 119.594 114.475 5.119 0.442 0.798 C1 C2 #2 C7 3 37 37 1 119.867 114.475 5.392 0.489 0.798 C3 C2 #2 C7 37 37 37 0 120.527 119.977 0.550 0.004 0.669 C2 C3 #3 C4 37 37 37 0 119.899 119.977 -0.078 0.000 0.669 C2 C3 #3 H3 37 37 5 0 120.236 120.571 -0.335 0.001 0.563 C4 C3 #3 H3 37 37 5 0 119.866 120.571 -0.705 0.006 0.563 C3 C4 #4 C5 37 37 37 0 119.798 119.977 -0.179 0.000 0.669 C3 C4 #4 H4 37 37 5 0 119.660 120.571 -0.911 0.010 0.563 C5 C4 #4 H4 37 37 5 0 120.541 120.571 -0.030 0.000 0.563 C4 C5 #5 C6 37 37 37 0 120.681 119.977 0.704 0.007 0.669 C4 C5 #5 CL1 37 37 12 0 119.753 118.495 1.258 0.033 0.950 C6 C5 #5 CL1 37 37 12 0 119.565 118.495 1.070 0.024 0.950 C5 C6 #6 C7 37 37 37 0 120.029 119.977 0.052 0.000 0.669 C5 C6 #6 H6 37 37 5 0 119.581 120.571 -0.990 0.012 0.563 C7 C6 #6 H6 37 37 5 0 120.390 120.571 -0.181 0.000 0.563 C2 C7 #7 C6 37 37 37 0 119.063 119.977 -0.914 0.012 0.669 C2 C7 #7 C8 37 37 1 0 119.928 120.419 -0.491 0.004 0.803 C6 C7 #7 C8 37 37 1 0 120.993 120.419 0.574 0.006 0.803 C7 C8 #8 C9 37 1 1 0 110.172 108.617 1.555 0.040 0.756 C7 C8 #8 N2 37 1 40 0 107.797 109.188 -1.391 0.048 1.129 C7 C8 #8 H8 37 1 5 0 106.815 109.491 -2.676 0.100 0.627 C9 C8 #8 N2 1 1 40 0 110.977 108.678 2.299 0.129 1.130 C9 C8 #8 H8 1 1 5 0 110.031 110.549 -0.518 0.004 0.636 N2 C8 #8 H8 40 1 5 0 110.939 109.870 1.069 0.018 0.719 C8 C9 #9 C10 1 1 3 0 111.102 107.517 3.585 0.213 0.777 C8 C9 #9 H91 1 1 5 0 111.616 110.549 1.067 0.016 0.636 C8 C9 #9 H92 1 1 5 0 111.883 110.549 1.334 0.025 0.636 C10 C9 #9 H91 3 1 5 0 107.606 108.385 -0.779 0.009 0.650 C10 C9 #9 H92 3 1 5 0 108.074 108.385 -0.311 0.001 0.650 H91 C9 #9 H92 5 1 5 0 106.318 108.836 -2.518 0.073 0.516 C9 C10 #10 O2 1 3 7 0 126.500 124.410 2.090 0.088 0.938 C9 C10 #10 O3 1 3 6 0 113.116 109.716 3.400 0.258 1.043 O2 C10 #10 O3 7 3 6 0 120.303 124.425 -4.122 0.443 1.155 C12 C11 #11 C16 37 37 37 0 116.871 119.977 -3.106 0.145 0.669 C12 C11 #11 N2 37 37 40 0 121.648 121.633 0.015 0.000 1.045 C16 C11 #11 N2 37 37 40 0 121.470 121.633 -0.163 0.001 1.045 C11 C12 #12 C13 37 37 37 0 123.059 119.977 3.082 0.136 0.669 C11 C12 #12 H12 37 37 5 0 120.667 120.571 0.096 0.000 0.563 C13 C12 #12 H12 37 37 5 0 116.259 120.571 -4.312 0.236 0.563 C12 C13 #13 C14 37 37 63 0 117.702 111.243 6.459 0.417 0.478 C12 C13 #13 H13 37 37 5 0 120.927 120.571 0.356 0.002 0.563 C14 C13 #13 H13 63 37 5 0 121.370 121.238 0.132 0.000 0.702 C13 C14 #14 C15 37 63 64 0 122.111 122.881 -0.770 0.009 0.679 C13 C14 #14 S1 37 63 44 0 131.291 133.930 -2.639 0.119 0.764 C15 C14 #14 S1 64 63 44 0 106.598 108.480 -1.882 0.067 0.853 C14 C15 #15 C16 63 64 37 0 118.443 117.966 0.477 0.005 0.906 C14 C15 #15 N3 63 64 66 0 114.917 111.621 3.296 0.242 1.038 C16 C15 #15 N3 37 64 66 0 126.640 130.337 -3.697 0.260 0.845 C11 C16 #16 C15 37 37 64 0 121.810 112.567 9.243 0.741 0.423 C11 C16 #16 H16 37 37 5 0 121.338 120.571 0.767 0.007 0.563 C15 C16 #16 H16 64 37 5 0 116.834 121.446 -4.612 0.252 0.523 C1 N1 #18 N2 3 10 40 0 120.982 113.680 7.302 1.349 1.216 C1 N1 #18 H10 3 10 28 0 120.317 120.277 0.040 0.000 0.575 N2 N1 #18 H10 40 10 28 0 118.642 113.000 5.642 0.505 0.754 C8 N2 #19 C11 1 40 37 0 124.276 107.349 16.927 4.625 0.835 C8 N2 #19 N1 1 40 10 0 116.538 111.320 5.218 0.709 1.232 C11 N2 #19 N1 37 40 10 0 117.170 108.686 8.484 1.954 1.316 C15 N3 #20 N4 64 66 65 0 111.953 107.658 4.295 0.670 1.709 N3 N4 #21 S1 66 65 44 0 112.948 110.552 2.396 0.169 1.366 C10 O3 #24 H30 3 6 24 0 103.446 111.948 -8.502 0.979 0.583 C14 S1 #25 N4 63 44 65 0 93.584 94.137 -0.553 0.015 2.261 TOTAL ANGLE STRAIN ENERGY = 16.9781 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 2 116.256 3.761 0.030 0.085 0.300 N1 C1 #1 C2 10 3 37 2 116.256 3.761 0.009 0.025 0.300 C2 C1 #1 O1 37 3 7 2 121.416 1.448 0.030 0.001 0.007 O1 C1 #1 C2 7 3 37 2 121.416 1.448 0.003 0.008 0.707 N1 C1 #1 O1 10 3 7 0 122.311 -4.841 0.009 -0.038 0.353 O1 C1 #1 N1 7 3 10 0 122.311 -4.841 0.003 -0.029 0.771 C1 C2 #2 C3 3 37 37 1 119.594 5.119 0.030 0.069 0.179 C3 C2 #2 C1 37 37 3 1 119.594 5.119 0.026 0.072 0.217 C1 C2 #2 C7 3 37 37 1 119.867 5.392 0.030 0.073 0.179 C7 C2 #2 C1 37 37 3 1 119.867 5.392 0.033 0.098 0.217 C3 C2 #2 C7 37 37 37 0 120.527 0.550 0.026 -0.015 -0.411 C7 C2 #2 C3 37 37 37 0 120.527 0.550 0.033 -0.019 -0.411 C2 C3 #3 C4 37 37 37 0 119.899 -0.078 0.026 0.002 -0.411 C4 C3 #3 C2 37 37 37 0 119.899 -0.078 0.022 0.002 -0.411 C2 C3 #3 H3 37 37 5 0 120.236 -0.335 0.026 -0.005 0.250 H3 C3 #3 C2 5 37 37 0 120.236 -0.335 0.005 -0.001 0.279 C4 C3 #3 H3 37 37 5 0 119.866 -0.705 0.022 -0.010 0.250 H3 C3 #3 C4 5 37 37 0 119.866 -0.705 0.005 -0.002 0.279 C3 C4 #4 C5 37 37 37 0 119.798 -0.179 0.022 0.004 -0.411 C5 C4 #4 C3 37 37 37 0 119.798 -0.179 0.020 0.004 -0.411 C3 C4 #4 H4 37 37 5 0 119.660 -0.911 0.022 -0.013 0.250 H4 C4 #4 C3 5 37 37 0 119.660 -0.911 0.003 -0.002 0.279 C5 C4 #4 H4 37 37 5 0 120.541 -0.030 0.020 0.000 0.250 H4 C4 #4 C5 5 37 37 0 120.541 -0.030 0.003 0.000 0.279 C4 C5 #5 C6 37 37 37 0 120.681 0.704 0.020 -0.015 -0.411 C6 C5 #5 C4 37 37 37 0 120.681 0.704 0.022 -0.016 -0.411 C4 C5 #5 CL1 37 37 12 0 119.753 1.258 0.020 0.019 0.300 CL1 C5 #5 C4 12 37 37 0 119.753 1.258 -0.001 -0.001 0.500 C6 C5 #5 CL1 37 37 12 0 119.565 1.070 0.022 0.018 0.300 CL1 C5 #5 C6 12 37 37 0 119.565 1.070 -0.001 -0.001 0.500 C5 C6 #6 C7 37 37 37 0 120.029 0.052 0.022 -0.001 -0.411 C7 C6 #6 C5 37 37 37 0 120.029 0.052 0.030 -0.002 -0.411 C5 C6 #6 H6 37 37 5 0 119.581 -0.990 0.022 -0.014 0.250 H6 C6 #6 C5 5 37 37 0 119.581 -0.990 0.004 -0.003 0.279 C7 C6 #6 H6 37 37 5 0 120.390 -0.181 0.030 -0.003 0.250 H6 C6 #6 C7 5 37 37 0 120.390 -0.181 0.004 0.000 0.279 C2 C7 #7 C6 37 37 37 0 119.063 -0.914 0.033 0.031 -0.411 C6 C7 #7 C2 37 37 37 0 119.063 -0.914 0.030 0.029 -0.411 C2 C7 #7 C8 37 37 1 0 119.928 -0.491 0.033 -0.013 0.311 C8 C7 #7 C2 1 37 37 0 119.928 -0.491 0.036 -0.021 0.485 C6 C7 #7 C8 37 37 1 0 120.993 0.574 0.030 0.014 0.311 C8 C7 #7 C6 1 37 37 0 120.993 0.574 0.036 0.025 0.485 C7 C8 #8 C9 37 1 1 0 110.172 1.555 0.036 0.036 0.260 C9 C8 #8 C7 1 1 37 0 110.172 1.555 0.021 0.012 0.152 C7 C8 #8 N2 37 1 40 0 107.797 -1.391 0.036 -0.037 0.300 N2 C8 #8 C7 40 1 37 0 107.797 -1.391 0.029 -0.030 0.300 C7 C8 #8 H8 37 1 5 0 106.815 -2.676 0.036 -0.069 0.287 H8 C8 #8 C7 5 1 37 0 106.815 -2.676 0.002 -0.001 0.074 C9 C8 #8 N2 1 1 40 0 110.977 2.299 0.021 0.036 0.300 N2 C8 #8 C9 40 1 1 0 110.977 2.299 0.029 0.050 0.300 C9 C8 #8 H8 1 1 5 0 110.031 -0.518 0.021 -0.006 0.227 H8 C8 #8 C9 5 1 1 0 110.031 -0.518 0.002 0.000 0.070 N2 C8 #8 H8 40 1 5 0 110.939 1.069 0.029 0.026 0.335 H8 C8 #8 N2 5 1 40 0 110.939 1.069 0.002 0.000 0.023 C8 C9 #9 C10 1 1 3 0 111.102 3.585 0.021 0.040 0.211 C10 C9 #9 C8 3 1 1 0 111.102 3.585 0.003 0.003 0.092 C8 C9 #9 H91 1 1 5 0 111.616 1.067 0.021 0.013 0.227 H91 C9 #9 C8 5 1 1 0 111.616 1.067 0.004 0.001 0.070 C8 C9 #9 H92 1 1 5 0 111.883 1.334 0.021 0.016 0.227 H92 C9 #9 C8 5 1 1 0 111.883 1.334 0.004 0.001 0.070 C10 C9 #9 H91 3 1 5 0 107.606 -0.779 0.003 -0.001 0.157 H91 C9 #9 C10 5 1 3 0 107.606 -0.779 0.004 -0.001 0.115 C10 C9 #9 H92 3 1 5 0 108.074 -0.311 0.003 0.000 0.157 H92 C9 #9 C10 5 1 3 0 108.074 -0.311 0.004 0.000 0.115 H91 C9 #9 H92 5 1 5 0 106.318 -2.518 0.004 -0.003 0.115 H92 C9 #9 H91 5 1 5 0 106.318 -2.518 0.004 -0.003 0.115 C9 C10 #10 O2 1 3 7 0 126.500 2.090 0.003 0.002 0.154 O2 C10 #10 C9 7 3 1 0 126.500 2.090 -0.003 -0.014 0.856 C9 C10 #10 O3 1 3 6 0 113.116 3.400 0.003 0.009 0.338 O3 C10 #10 C9 6 3 1 0 113.116 3.400 -0.008 -0.047 0.732 O2 C10 #10 O3 7 3 6 0 120.303 -4.122 -0.003 0.019 0.578 O3 C10 #10 O2 6 3 7 0 120.303 -4.122 -0.008 0.039 0.494 C12 C11 #11 C16 37 37 37 0 116.871 -3.106 0.030 0.097 -0.411 C16 C11 #11 C12 37 37 37 0 116.871 -3.106 0.037 0.119 -0.411 C12 C11 #11 N2 37 37 40 0 121.648 0.015 0.030 0.000 0.429 N2 C11 #11 C12 40 37 37 0 121.648 0.015 0.004 0.000 0.901 C16 C11 #11 N2 37 37 40 0 121.470 -0.163 0.037 -0.007 0.429 N2 C11 #11 C16 40 37 37 0 121.470 -0.163 0.004 -0.002 0.901 C11 C12 #12 C13 37 37 37 0 123.059 3.082 0.030 -0.097 -0.411 C13 C12 #12 C11 37 37 37 0 123.059 3.082 0.031 -0.098 -0.411 C11 C12 #12 H12 37 37 5 0 120.667 0.096 0.030 0.002 0.250 H12 C12 #12 C11 5 37 37 0 120.667 0.096 0.003 0.000 0.279 C13 C12 #12 H12 37 37 5 0 116.259 -4.312 0.031 -0.083 0.250 H12 C12 #12 C13 5 37 37 0 116.259 -4.312 0.003 -0.009 0.279 C12 C13 #13 C14 37 37 63 0 117.702 6.459 0.031 -0.087 -0.173 C14 C13 #13 C12 63 37 37 0 117.702 6.459 0.024 -0.084 -0.215 C12 C13 #13 H13 37 37 5 0 120.927 0.356 0.031 0.007 0.250 H13 C13 #13 C12 5 37 37 0 120.927 0.356 0.001 0.000 0.279 C14 C13 #13 H13 63 37 5 0 121.370 0.132 0.024 0.003 0.434 H13 C13 #13 C14 5 37 63 0 121.370 0.132 0.001 0.000 0.216 C13 C14 #14 C15 37 63 64 0 122.111 -0.770 0.024 0.002 -0.045 C15 C14 #14 C13 64 63 37 0 122.111 -0.770 0.017 -0.016 0.497 C13 C14 #14 S1 37 63 44 0 131.291 -2.639 0.024 -0.048 0.300 S1 C14 #14 C13 44 63 37 0 131.291 -2.639 0.005 -0.015 0.500 C15 C14 #14 S1 64 63 44 0 106.598 -1.882 0.017 -0.034 0.426 S1 C14 #14 C15 44 63 64 0 106.598 -1.882 0.005 -0.012 0.581 C14 C15 #15 C16 63 64 37 0 118.443 0.477 0.017 0.006 0.299 C16 C15 #15 C14 37 64 63 0 118.443 0.477 0.034 0.002 0.059 C14 C15 #15 N3 63 64 66 0 114.917 3.296 0.017 0.024 0.171 N3 C15 #15 C14 66 64 63 0 114.917 3.296 0.022 0.014 0.078 C16 C15 #15 N3 37 64 66 0 126.640 -3.697 0.034 -0.094 0.300 N3 C15 #15 C16 66 64 37 0 126.640 -3.697 0.022 -0.061 0.300 C11 C16 #16 C15 37 37 64 0 121.810 9.243 0.037 -0.197 -0.229 C15 C16 #16 C11 64 37 37 0 121.810 9.243 0.034 -0.179 -0.229 C11 C16 #16 H16 37 37 5 0 121.338 0.767 0.037 0.018 0.250 H16 C16 #16 C11 5 37 37 0 121.338 0.767 0.002 0.001 0.279 C15 C16 #16 H16 64 37 5 0 116.834 -4.612 0.034 -0.142 0.364 H16 C16 #16 C15 5 37 64 0 116.834 -4.612 0.002 -0.003 0.167 C1 N1 #18 N2 3 10 40 0 120.982 7.302 0.009 0.048 0.300 N2 N1 #18 C1 40 10 3 0 120.982 7.302 0.016 0.090 0.300 C1 N1 #18 H10 3 10 28 0 120.317 0.040 0.009 0.000 0.137 H10 N1 #18 C1 28 10 3 0 120.317 0.040 0.000 0.000 0.066 N2 N1 #18 H10 40 10 28 0 118.642 5.642 0.016 0.069 0.300 H10 N1 #18 N2 28 10 40 0 118.642 5.642 0.000 0.000 0.100 C8 N2 #19 C11 1 40 37 0 124.276 16.927 0.029 0.186 0.153 C11 N2 #19 C8 37 40 1 0 124.276 16.927 0.004 0.108 0.590 C8 N2 #19 N1 1 40 10 0 116.538 5.218 0.029 0.112 0.300 N1 N2 #19 C8 10 40 1 0 116.538 5.218 0.016 0.064 0.300 C11 N2 #19 N1 37 40 10 0 117.170 8.484 0.004 0.028 0.300 N1 N2 #19 C11 10 40 37 0 117.170 8.484 0.016 0.104 0.300 C15 N3 #20 N4 64 66 65 0 111.953 4.295 0.022 -0.035 -0.149 N4 N3 #20 C15 65 66 64 0 111.953 4.295 -0.001 -0.005 0.383 N3 N4 #21 S1 66 65 44 0 112.948 2.396 -0.001 -0.002 0.300 S1 N4 #21 N3 44 65 66 0 112.948 2.396 -0.013 -0.040 0.500 C10 O3 #24 H30 3 6 24 0 103.446 -8.502 -0.008 0.035 0.215 H30 O3 #24 C10 24 6 3 0 103.446 -8.502 0.002 -0.002 0.064 C14 S1 #25 N4 63 44 65 0 93.584 -0.553 0.005 -0.005 0.857 N4 S1 #25 C14 65 44 63 0 93.584 -0.553 -0.013 0.018 0.978 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2431 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 1.233 0.004 0.116 C2 C1 O1 N1 #18 37 3 7 10 -1.296 0.004 0.116 N1 C1 O1 C2 #2 10 3 7 37 1.309 0.004 0.116 C1 C2 C3 C7 #7 3 37 37 37 1.124 0.001 0.027 C1 C2 C7 C3 #3 3 37 37 37 -1.127 0.001 0.027 C3 C2 C7 C1 #1 37 37 37 3 1.135 0.001 0.027 C2 C3 C4 H3 #26 37 37 37 5 0.069 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.069 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.069 0.000 0.015 C3 C4 C5 H4 #27 37 37 37 5 -0.096 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.096 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 -0.097 0.000 0.015 C4 C5 C6 CL1 #17 37 37 37 12 -0.269 0.000 0.035 C4 C5 CL1 C6 #6 37 37 12 37 0.267 0.000 0.035 C6 C5 CL1 C4 #4 37 37 12 37 -0.266 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 1.241 0.001 0.040 C2 C7 C8 C6 #6 37 37 1 37 -1.252 0.001 0.040 C6 C7 C8 C2 #2 37 37 1 37 1.265 0.001 0.040 C9 C10 O2 O3 #24 1 3 7 6 -3.052 0.029 0.141 C9 C10 O3 O2 #23 1 3 6 7 2.667 0.022 0.141 O2 C10 O3 C9 #9 7 3 6 1 -2.841 0.025 0.141 C12 C11 C16 N2 #19 37 37 37 40 1.015 0.001 0.046 C12 C11 N2 C16 #16 37 37 40 37 -1.064 0.001 0.046 C16 C11 N2 C12 #12 37 37 40 37 1.062 0.001 0.046 C11 C12 C13 H12 #32 37 37 37 5 -1.284 0.001 0.015 C11 C12 H12 C13 #13 37 37 5 37 1.251 0.001 0.015 C13 C12 H12 C11 #11 37 37 5 37 -1.200 0.000 0.015 C12 C13 C14 H13 #33 37 37 63 5 -0.383 0.000 0.008 C12 C13 H13 C14 #14 37 37 5 63 0.395 0.000 0.008 C14 C13 H13 C12 #12 63 37 5 37 -0.397 0.000 0.008 C13 C14 C15 S1 #25 37 63 64 44 -0.102 0.000 0.050 C13 C14 S1 C15 #15 37 63 44 64 0.115 0.000 0.050 C15 C14 S1 C13 #13 64 63 44 37 -0.090 0.000 0.050 C14 C15 C16 N3 #20 63 64 37 66 0.087 0.000 0.040 C14 C15 N3 C16 #16 63 64 66 37 -0.084 0.000 0.040 C16 C15 N3 C14 #14 37 64 66 63 0.095 0.000 0.040 C11 C16 C15 H16 #34 37 37 64 5 -1.367 0.000 0.012 C11 C16 H16 C15 #15 37 37 5 64 1.360 0.000 0.012 C15 C16 H16 C11 #11 64 37 5 37 -1.302 0.000 0.012 C1 N1 N2 H10 #35 3 10 40 28 -2.450 0.002 0.015 C1 N1 H10 N2 #19 3 10 28 40 2.433 0.002 0.015 N2 N1 H10 C1 #1 40 10 28 3 -2.393 0.002 0.015 C8 N2 C11 N1 #18 1 40 37 10 -14.856 0.145 0.030 C8 N2 N1 C11 #11 1 40 10 37 13.699 0.123 0.030 C11 N2 N1 C8 #8 37 40 10 1 -13.777 0.125 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5004 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -179.279 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.801 0.001 0.000 7.000 0.000 C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.068 0.002 0.000 7.000 0.000 C1 C2 #2 C7 #7 C8 3 37 37 1 0 0.500 0.001 0.000 7.000 0.000 C1 N1 #18 N2 #19 C8 3 10 40 1 0 -41.413 0.000 0.000 0.000 0.000 C1 N1 #18 N2 #19 C11 3 10 40 37 0 123.149 0.000 0.000 0.000 0.000 C2 C1 #1 N1 #18 N2 37 3 10 40 2 7.718 0.108 0.000 6.000 0.000 C2 C1 #1 N1 #18 H10 37 3 10 28 2 -175.121 0.043 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.331 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.779 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.080 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C2 C7 #7 C8 #8 C9 37 37 1 1 0 91.426 0.449 0.000 0.449 0.000 C2 C7 #7 C8 #8 N2 37 37 1 40 0 -29.805 0.101 0.000 0.000 0.200 C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.087 0.094 0.000 -0.420 0.391 C3 C2 #2 C1 #1 N1 37 37 3 10 1 -168.808 0.094 0.000 2.500 0.000 C3 C2 #2 C1 #1 O1 37 37 3 7 1 12.637 0.108 0.000 2.256 0.000 C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.376 0.000 0.000 7.000 0.000 C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.192 0.007 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.125 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.815 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.584 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.332 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.651 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.748 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.632 0.004 0.000 7.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.763 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 1 1 0 -87.114 0.448 0.000 0.449 0.000 C6 C7 #7 C8 #8 N2 37 37 1 40 0 151.655 0.091 0.000 0.000 0.200 C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.373 0.051 0.000 -0.420 0.391 C7 C2 #2 C1 #1 N1 37 37 3 10 1 12.489 0.117 0.000 2.500 0.000 C7 C2 #2 C1 #1 O1 37 37 3 7 1 -166.066 0.131 0.000 2.256 0.000 C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.496 0.001 0.000 7.000 0.000 C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.978 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 1 1 3 0 172.123 0.013 0.000 0.000 0.300 C7 C8 #8 C9 #9 H91 37 1 1 5 0 52.013 0.017 0.000 0.000 0.389 C7 C8 #8 C9 #9 H92 37 1 1 5 0 -66.989 0.013 0.000 0.000 0.389 C7 C8 #8 N2 #19 C11 37 1 40 37 0 -113.627 0.243 0.000 0.000 0.250 C7 C8 #8 N2 #19 N1 37 1 40 10 0 49.720 0.018 0.000 0.000 0.250 C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.351 0.004 0.000 7.000 0.000 C8 C9 #9 C10 #10 O2 1 1 3 7 0 119.830 0.637 0.825 0.139 0.325 C8 C9 #9 C10 #10 O3 1 1 3 6 0 -63.488 -0.350 -0.117 -0.333 0.202 C8 N2 #19 C11 #11 C12 1 40 37 37 0 -29.602 1.194 0.000 4.095 0.382 C8 N2 #19 C11 #11 C16 1 40 37 37 0 151.645 1.098 0.000 4.095 0.382 C8 N2 #19 N1 #18 H10 1 40 10 28 0 141.379 0.000 0.000 0.000 0.000 C9 C8 #8 N2 #19 C11 1 1 40 37 0 125.646 0.245 0.000 0.000 0.250 C9 C8 #8 N2 #19 N1 1 1 40 10 0 -71.007 0.020 0.000 0.000 0.250 C9 C10 #10 O3 #24 H30 1 3 6 24 0 -175.843 0.019 -1.166 5.078 -0.545 C10 C9 #9 C8 #8 N2 3 1 1 40 0 -68.564 0.015 0.000 0.000 0.300 C10 C9 #9 C8 #8 H8 3 1 1 5 0 54.609 -0.164 -0.256 0.058 0.000 C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.263 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.817 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.377 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.514 0.001 0.000 7.000 0.000 C11 N2 #19 C8 #8 H8 37 40 1 5 0 2.998 0.465 0.000 0.000 0.468 C11 N2 #19 N1 #18 H10 37 40 10 28 0 -54.059 0.000 0.000 0.000 0.000 C12 C11 #11 C16 #16 C15 37 37 37 64 0 0.720 0.001 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 179.119 0.002 0.000 7.000 0.000 C12 C11 #11 N2 #19 N1 37 37 40 10 0 167.148 0.198 0.000 4.000 0.000 C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.117 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.981 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.667 0.001 0.000 7.000 0.000 C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.474 0.001 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.059 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 N3 37 63 64 66 0 -179.963 0.000 0.000 7.000 0.000 C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.985 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 63 37 37 5 0 -178.305 0.006 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 63 64 37 5 0 -178.845 0.003 0.000 7.000 0.000 C14 C15 #15 N3 #20 N4 63 64 66 65 0 -0.117 0.000 0.000 7.000 0.000 C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.047 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 64 63 37 5 0 -179.435 0.001 0.000 7.000 0.000 C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.105 0.000 0.000 7.000 0.000 C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.529 0.000 0.000 7.000 0.000 C15 N3 #20 N4 #21 S1 64 66 65 44 0 0.030 0.000 0.000 7.000 0.000 C16 C11 #11 C12 #12 H12 37 37 37 5 0 177.840 0.010 0.000 7.000 0.000 C16 C11 #11 N2 #19 N1 37 37 40 10 0 -11.605 0.162 0.000 4.000 0.000 C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.953 0.000 0.000 7.000 0.000 C16 C15 #15 N3 #20 N4 37 64 66 65 0 179.988 0.000 0.000 7.000 0.000 CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.073 0.000 0.000 7.000 0.000 CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.039 0.000 0.000 7.000 0.000 N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.344 0.031 0.000 0.000 0.250 N2 C8 #8 C9 #9 H91 40 1 1 5 0 171.327 0.015 0.000 0.000 0.300 N2 C8 #8 C9 #9 H92 40 1 1 5 0 52.325 0.012 0.000 0.000 0.300 N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.967 0.002 0.000 7.000 0.000 N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.072 0.009 0.000 7.000 0.000 N2 N1 #18 C1 #1 O1 40 10 3 7 0 -173.741 0.071 0.000 6.000 0.000 N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.143 0.000 0.000 7.000 0.000 N3 C15 #15 C16 #16 H16 66 64 37 5 0 1.046 0.002 0.000 7.000 0.000 O1 C1 #1 N1 #18 H10 7 3 10 28 0 3.420 0.846 1.168 4.857 -0.341 O2 C10 #10 C9 #9 H91 7 3 1 5 0 -117.708 -0.620 0.659 -1.407 0.308 O2 C10 #10 C9 #9 H92 7 3 1 5 0 -3.275 0.960 0.659 -1.407 0.308 O2 C10 #10 O3 #24 H30 7 3 6 24 0 1.068 1.606 1.662 6.152 -0.058 O3 C10 #10 C9 #9 H91 6 3 1 5 0 58.973 -0.458 0.000 -0.624 0.330 O3 C10 #10 C9 #9 H92 6 3 1 5 0 173.407 0.002 0.000 -0.624 0.330 S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.430 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.141 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H91 5 1 1 5 0 -65.501 -0.940 0.284 -1.386 0.314 H8 C8 #8 C9 #9 H92 5 1 1 5 0 175.497 -0.004 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.249 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.2635 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.747 44.186 93.972 -49.785 -20.863 3.424 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.778 -0.043 0.184 -0.226 -5.306 4.095 0.067 C5 #5 C1 #1 4.274 -0.063 0.039 -0.101 7.392 4.095 0.067 C5 #5 C2 #2 2.787 4.071 5.957 -1.886 1.340 4.193 0.068 C6 #6 C1 #1 3.787 -0.044 0.178 -0.223 -5.294 4.095 0.067 C6 #6 C3 #3 2.801 3.882 5.709 -1.828 1.966 4.193 0.068 C7 #7 C4 #4 2.811 3.749 5.536 -1.787 1.874 4.193 0.068 C8 #8 C1 #1 2.907 1.390 2.393 -1.003 23.477 3.961 0.068 C8 #8 C3 #3 3.828 -0.054 0.147 -0.200 -4.938 4.075 0.067 C8 #8 C4 #4 4.332 -0.059 0.030 -0.089 -5.827 4.075 0.067 C8 #8 C5 #5 3.827 -0.054 0.147 -0.200 5.828 4.075 0.067 C9 #9 C1 #1 3.543 -0.009 0.271 -0.280 3.065 3.961 0.068 C9 #9 C2 #2 3.347 0.241 0.719 -0.478 0.386 4.075 0.067 C9 #9 C3 #3 4.559 -0.048 0.015 -0.064 -0.659 4.075 0.067 C9 #9 C5 #5 4.535 -0.049 0.016 -0.066 0.782 4.075 0.067 C9 #9 C6 #6 3.319 0.284 0.789 -0.504 -0.676 4.075 0.067 C10 #10 C2 #2 4.706 -0.043 0.011 -0.054 3.967 4.095 0.067 C10 #10 C6 #6 4.593 -0.048 0.015 -0.063 -7.070 4.095 0.067 C10 #10 C7 #7 3.828 -0.051 0.157 -0.208 -6.074 4.095 0.067 C11 #11 C1 #1 3.481 0.105 0.490 -0.385 3.836 4.095 0.067 C11 #11 C2 #2 3.869 -0.043 0.186 -0.229 0.730 4.193 0.068 C11 #11 C6 #6 4.594 -0.054 0.021 -0.074 -1.073 4.193 0.068 C11 #11 C7 #7 3.498 0.174 0.615 -0.440 -1.007 4.193 0.068 C11 #11 C9 #9 3.635 -0.005 0.275 -0.280 0.412 4.075 0.067 C11 #11 C10 #10 3.781 -0.043 0.183 -0.225 5.713 4.095 0.067 C12 #12 C7 #7 4.184 -0.068 0.070 -0.137 1.688 4.193 0.068 C12 #12 C8 #8 3.033 1.144 2.044 -0.900 -6.211 4.075 0.067 C12 #12 C9 #9 4.009 -0.066 0.082 -0.148 -0.749 4.075 0.067 C12 #12 C10 #10 3.780 -0.043 0.183 -0.226 -8.571 4.095 0.067 C13 #13 C8 #8 4.420 -0.055 0.023 -0.078 -5.712 4.075 0.067 C14 #14 C11 #11 2.821 3.619 5.366 -1.747 0.347 4.193 0.068 C15 #15 C12 #12 2.791 4.012 5.880 -1.868 -2.988 4.193 0.068 C16 #16 C1 #1 3.772 -0.041 0.187 -0.229 -7.086 4.095 0.067 C16 #16 C2 #2 4.444 -0.061 0.032 -0.093 -0.956 4.193 0.068 C16 #16 C7 #7 4.449 -0.060 0.031 -0.092 1.589 4.193 0.068 C16 #16 C8 #8 3.786 -0.047 0.168 -0.215 -4.992 4.075 0.067 C16 #16 C13 #13 2.810 3.760 5.550 -1.791 1.960 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 -0.340 1.560 4.142 0.136 N1 #18 C3 #3 3.706 -0.035 0.210 -0.244 4.078 4.055 0.068 N1 #18 C6 #6 4.211 -0.064 0.042 -0.106 4.793 4.055 0.068 N1 #18 C7 #7 2.810 2.674 4.122 -1.448 5.123 4.055 0.068 N1 #18 C9 #9 3.073 0.565 1.235 -0.671 -1.994 3.914 0.070 N1 #18 C10 #10 3.828 -0.068 0.100 -0.168 -23.139 3.938 0.070 N1 #18 C12 #12 3.687 -0.029 0.223 -0.253 4.099 4.055 0.068 N1 #18 C15 #15 4.197 -0.065 0.044 -0.108 -7.283 4.055 0.068 N1 #18 C16 #16 2.789 2.896 4.416 -1.520 5.396 4.055 0.068 N2 #19 C2 #2 2.764 3.175 4.784 -1.609 -3.731 4.055 0.068 N2 #19 C3 #3 4.140 -0.067 0.052 -0.119 5.815 4.055 0.068 N2 #19 C6 #6 3.696 -0.032 0.217 -0.248 4.878 4.055 0.068 N2 #19 C10 #10 3.028 0.770 1.535 -0.765 -26.076 3.938 0.070 N2 #19 C13 #13 3.751 -0.045 0.181 -0.226 4.807 4.055 0.068 N2 #19 C14 #14 4.223 -0.064 0.040 -0.104 -1.520 4.055 0.068 N2 #19 C15 #15 3.753 -0.045 0.180 -0.225 -7.278 4.055 0.068 N3 #20 C11 #11 3.779 -0.057 0.112 -0.169 -1.478 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 3.658 -0.042 0.168 -0.209 2.289 3.955 0.063 N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.107 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 2.833 1.483 2.470 -0.987 7.386 3.916 0.061 O1 #22 C4 #4 4.223 -0.051 0.023 -0.074 6.644 3.916 0.061 O1 #22 C7 #7 3.612 -0.038 0.168 -0.206 5.563 3.916 0.061 O1 #22 C8 #8 4.112 -0.052 0.020 -0.072 -23.312 3.747 0.067 O1 #22 C11 #11 4.494 -0.039 0.010 -0.049 -4.165 3.916 0.061 O1 #22 N2 #19 3.543 -0.063 0.128 -0.191 19.325 3.717 0.070 O2 #23 C8 #8 3.473 -0.046 0.173 -0.218 -20.657 3.747 0.067 O2 #23 C11 #11 4.273 -0.049 0.020 -0.069 -4.379 3.916 0.061 O2 #23 C12 #12 4.343 -0.046 0.016 -0.062 6.463 3.916 0.061 O2 #23 N1 #18 4.158 -0.051 0.016 -0.067 18.442 3.717 0.070 O2 #23 N2 #19 3.618 -0.068 0.099 -0.167 25.243 3.717 0.070 O3 #24 C7 #7 4.270 -0.052 0.022 -0.073 7.169 3.936 0.063 O3 #24 C8 #8 2.936 0.625 1.313 -0.688 -27.790 3.771 0.068 O3 #24 C11 #11 4.086 -0.059 0.039 -0.098 -5.219 3.936 0.063 O3 #24 C12 #12 3.624 -0.038 0.176 -0.215 8.812 3.936 0.063 O3 #24 N2 #19 3.657 -0.070 0.095 -0.165 28.478 3.742 0.071 S1 #25 C11 #11 4.517 -0.122 0.068 -0.189 1.314 4.286 0.134 S1 #25 C12 #12 4.072 -0.118 0.255 -0.373 -1.638 4.286 0.134 S1 #25 C16 #16 3.861 -0.037 0.491 -0.528 -1.726 4.286 0.134 H3 #26 C1 #1 2.705 0.469 0.839 -0.370 7.373 3.633 0.027 H3 #26 C5 #5 3.400 -0.004 0.096 -0.100 1.916 3.793 0.025 H3 #26 C6 #6 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H3 #26 C7 #7 3.424 -0.008 0.088 -0.096 -1.543 3.793 0.025 H3 #26 O1 #22 2.551 0.339 0.708 -0.369 -10.917 3.280 0.036 H4 #27 C2 #2 3.404 -0.005 0.095 -0.100 0.932 3.793 0.025 H4 #27 C6 #6 3.412 -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 2.855 0.580 1.157 -0.576 -2.276 3.713 0.053 H4 #27 H3 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H6 #28 C2 #2 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H6 #28 C3 #3 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H6 #28 C4 #4 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #28 C8 #8 2.763 0.318 0.630 -0.312 6.808 3.599 0.028 H6 #28 C9 #9 3.397 -0.024 0.058 -0.082 0.882 3.599 0.028 H6 #28 CL1 #17 2.836 0.639 1.241 -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 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H8 #29 C5 #5 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #29 C6 #6 2.642 0.918 1.425 -0.508 0.000 3.793 0.025 H8 #29 C10 #10 2.703 0.475 0.847 -0.372 0.000 3.633 0.027 H8 #29 C11 #11 2.660 0.852 1.338 -0.486 0.000 3.793 0.025 H8 #29 C12 #12 2.637 0.935 1.449 -0.514 0.000 3.793 0.025 H8 #29 C13 #13 3.936 -0.023 0.015 -0.039 0.000 3.793 0.025 H8 #29 C16 #16 3.998 -0.022 0.012 -0.035 0.000 3.793 0.025 H8 #29 N1 #18 3.362 -0.025 0.062 -0.087 0.000 3.563 0.030 H8 #29 O3 #24 2.603 0.298 0.643 -0.345 0.000 3.325 0.035 H8 #29 H6 #28 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H91 #30 C2 #2 3.693 -0.024 0.035 -0.059 0.000 3.793 0.025 H91 #30 C6 #6 3.071 0.118 0.311 -0.193 0.000 3.793 0.025 H91 #30 C7 #7 2.707 0.701 1.136 -0.435 0.000 3.793 0.025 H91 #30 N2 #19 3.431 -0.028 0.048 -0.076 0.000 3.563 0.030 H91 #30 O2 #23 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036 H91 #30 O3 #24 2.616 0.276 0.610 -0.334 0.000 3.325 0.035 H91 #30 H6 #28 2.976 -0.022 0.021 -0.043 0.000 2.970 0.022 H91 #30 H8 #29 2.561 0.021 0.134 -0.113 0.000 2.970 0.022 H92 #31 C1 #1 3.116 0.032 0.181 -0.149 0.000 3.633 0.027 H92 #31 C2 #2 3.220 0.040 0.182 -0.143 0.000 3.793 0.025 H92 #31 C6 #6 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025 H92 #31 C7 #7 2.829 0.412 0.740 -0.328 0.000 3.793 0.025 H92 #31 C11 #11 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025 H92 #31 N1 #18 2.771 0.279 0.583 -0.304 0.000 3.563 0.030 H92 #31 N2 #19 2.701 0.401 0.758 -0.357 0.000 3.563 0.030 H92 #31 O2 #23 2.562 0.318 0.677 -0.359 0.000 3.280 0.036 H92 #31 O3 #24 3.283 -0.035 0.041 -0.077 0.000 3.325 0.035 H92 #31 H8 #29 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 H12 #32 C7 #7 4.053 -0.021 0.010 -0.032 -1.742 3.793 0.025 H12 #32 C8 #8 2.768 0.309 0.617 -0.308 9.060 3.599 0.028 H12 #32 C9 #9 3.525 -0.028 0.037 -0.064 0.850 3.599 0.028 H12 #32 C10 #10 3.136 0.025 0.168 -0.143 10.302 3.633 0.027 H12 #32 C14 #14 3.364 0.002 0.109 -0.108 0.438 3.793 0.025 H12 #32 C15 #15 3.877 -0.024 0.019 -0.043 2.882 3.793 0.025 H12 #32 C16 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H12 #32 N2 #19 2.707 0.389 0.742 -0.352 -6.627 3.563 0.030 H12 #32 O3 #24 2.692 0.169 0.448 -0.278 -11.809 3.325 0.035 H12 #32 H8 #29 2.122 0.607 0.985 -0.379 0.000 2.970 0.022 H13 #33 C11 #11 3.448 -0.011 0.081 -0.091 1.068 3.793 0.025 H13 #33 C15 #15 3.427 -0.008 0.087 -0.095 2.441 3.793 0.025 H13 #33 C16 #16 3.895 -0.024 0.017 -0.041 -1.894 3.793 0.025 H13 #33 S1 #25 3.119 0.302 0.700 -0.398 2.130 3.929 0.044 H13 #33 H12 #32 2.444 0.075 0.228 -0.153 2.247 2.970 0.022 H16 #34 C1 #1 3.267 -0.007 0.103 -0.110 8.166 3.633 0.027 H16 #34 C12 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H16 #34 C13 #13 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025 H16 #34 C14 #14 3.377 -0.001 0.104 -0.105 0.436 3.793 0.025 H16 #34 N1 #18 2.488 1.079 1.683 -0.604 -8.046 3.563 0.030 H16 #34 N2 #19 2.721 0.362 0.703 -0.341 -6.593 3.563 0.030 H16 #34 N3 #20 2.737 0.150 0.409 -0.258 -3.046 3.368 0.034 H10 #35 C2 #2 3.372 -0.031 0.035 -0.067 2.321 3.403 0.031 H10 #35 C8 #8 3.293 -0.033 0.031 -0.064 14.131 3.276 0.033 H10 #35 C11 #11 2.724 0.184 0.449 -0.265 3.321 3.403 0.031 H10 #35 C16 #16 2.810 0.102 0.319 -0.217 -6.445 3.403 0.031 H10 #35 O1 #22 2.551 -0.018 0.011 -0.029 -20.197 2.443 0.019 H10 #35 H16 #34 2.370 0.034 0.157 -0.123 7.617 2.792 0.021 H30 #36 C9 #9 3.179 -0.032 0.048 -0.081 2.353 3.276 0.033 H30 #36 O2 #23 2.193 -0.004 0.073 -0.077 -31.643 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAPSUO03: 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 9909908401 MOL halgren O E = 67.6955 G = 7.83E-07 MMFF94S 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) 67.69552 Bond Stretching 2.83491 Angle Bending 11.15300 Out-of-Plane Bending 0.59857 Stretch-Bend -0.33925 Bond Torsion Rotatable Bonds 5.06379 Ring Bonds 0.13347 Total Torsion 5.19726 Nonbonded vdW Repulsion 62.10231 vdW Attraction -31.38442 Net vdW 30.71790 Electrostatic 17.53313 RMS gradient = 3.91E-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 ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.003 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 1.777 1.770 0.007 0.013 3.281 S1 #1 C7 #12 18 37 0 1.777 1.770 0.007 0.013 3.281 N1 #4 C4 #9 40 37 0 1.382 1.398 -0.016 0.111 6.168 N1 #4 H9 #26 40 28 0 1.011 1.018 -0.007 0.024 6.576 N1 #4 H10 #27 40 28 0 1.011 1.018 -0.007 0.024 6.576 N2 #5 C10 #15 40 37 0 1.382 1.398 -0.016 0.110 6.168 N2 #5 H11 #28 40 28 0 1.011 1.018 -0.007 0.024 6.576 N2 #5 H12 #29 40 28 0 1.011 1.018 -0.007 0.024 6.576 C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.170 5.573 C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.187 5.573 C2 #7 C3 #8 37 37 0 1.397 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 1.398 1.374 0.024 0.227 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 1.398 1.374 0.024 0.226 5.573 C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.204 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 0.004 5.306 C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.187 5.573 C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.172 5.573 C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.204 5.573 C8 #13 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #14 C10 #15 37 37 0 1.398 1.374 0.024 0.225 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 1.398 1.374 0.024 0.228 5.573 C11 #16 C12 #17 37 37 0 1.397 1.374 0.023 0.210 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 = 2.8349 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 120.515 120.924 -0.409 0.006 1.569 O1 S1 #1 C1 32 18 37 0 106.570 105.280 1.290 0.054 1.497 O1 S1 #1 C7 32 18 37 0 108.003 105.280 2.723 0.239 1.497 O2 S1 #1 C1 32 18 37 0 108.002 105.280 2.722 0.239 1.497 O2 S1 #1 C7 32 18 37 0 106.567 105.280 1.287 0.054 1.497 C1 S1 #1 C7 37 18 37 0 106.419 104.380 2.039 0.104 1.157 C4 N1 #4 H9 37 40 28 0 120.332 110.288 10.044 1.361 0.662 C4 N1 #4 H10 37 40 28 0 120.309 110.288 10.021 1.355 0.662 H9 N1 #4 H10 28 40 28 0 117.952 109.160 8.792 0.891 0.560 C10 N2 #5 H11 37 40 28 0 120.315 110.288 10.027 1.357 0.662 C10 N2 #5 H12 37 40 28 0 120.326 110.288 10.038 1.360 0.662 H11 N2 #5 H12 28 40 28 0 117.953 109.160 8.793 0.891 0.560 S1 C1 #6 C2 18 37 37 0 120.184 113.991 6.193 0.828 1.029 S1 C1 #6 C6 18 37 37 0 119.171 113.991 5.180 0.583 1.029 C2 C1 #6 C6 37 37 37 0 120.644 119.977 0.667 0.006 0.669 C1 C2 #7 C3 37 37 37 0 119.331 119.977 -0.646 0.006 0.669 C1 C2 #7 H1 37 37 5 0 121.130 120.571 0.559 0.004 0.563 C3 C2 #7 H1 37 37 5 0 119.539 120.571 -1.032 0.013 0.563 C2 C3 #8 C4 37 37 37 0 120.873 119.977 0.896 0.012 0.669 C2 C3 #8 H2 37 37 5 0 119.018 120.571 -1.553 0.030 0.563 C4 C3 #8 H2 37 37 5 0 120.108 120.571 -0.463 0.003 0.563 N1 C4 #9 C3 40 37 37 0 120.487 121.633 -1.146 0.030 1.045 N1 C4 #9 C5 40 37 37 0 120.493 121.633 -1.140 0.030 1.045 C3 C4 #9 C5 37 37 37 0 118.939 119.977 -1.038 0.016 0.669 C4 C5 #10 C6 37 37 37 0 120.831 119.977 0.854 0.011 0.669 C4 C5 #10 H3 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C6 C5 #10 H3 37 37 5 0 119.068 120.571 -1.503 0.028 0.563 C1 C6 #11 C5 37 37 37 0 119.366 119.977 -0.611 0.006 0.669 C1 C6 #11 H4 37 37 5 0 120.984 120.571 0.413 0.002 0.563 C5 C6 #11 H4 37 37 5 0 119.650 120.571 -0.921 0.011 0.563 S1 C7 #12 C8 18 37 37 0 119.173 113.991 5.182 0.584 1.029 S1 C7 #12 C12 18 37 37 0 120.182 113.991 6.191 0.827 1.029 C8 C7 #12 C12 37 37 37 0 120.644 119.977 0.667 0.007 0.669 C7 C8 #13 C9 37 37 37 0 119.367 119.977 -0.610 0.005 0.669 C7 C8 #13 H5 37 37 5 0 120.987 120.571 0.416 0.002 0.563 C9 C8 #13 H5 37 37 5 0 119.646 120.571 -0.925 0.011 0.563 C8 C9 #14 C10 37 37 37 0 120.832 119.977 0.855 0.011 0.669 C8 C9 #14 H6 37 37 5 0 119.071 120.571 -1.500 0.028 0.563 C10 C9 #14 H6 37 37 5 0 120.096 120.571 -0.475 0.003 0.563 N2 C10 #15 C9 40 37 37 0 120.498 121.633 -1.135 0.030 1.045 N2 C10 #15 C11 40 37 37 0 120.481 121.633 -1.152 0.031 1.045 C9 C10 #15 C11 37 37 37 0 118.940 119.977 -1.037 0.016 0.669 C10 C11 #16 C12 37 37 37 0 120.875 119.977 0.898 0.012 0.669 C10 C11 #16 H7 37 37 5 0 120.113 120.571 -0.458 0.003 0.563 C12 C11 #16 H7 37 37 5 0 119.011 120.571 -1.560 0.030 0.563 C7 C12 #17 C11 37 37 37 0 119.326 119.977 -0.651 0.006 0.669 C7 C12 #17 H8 37 37 5 0 121.126 120.571 0.555 0.004 0.563 C11 C12 #17 H8 37 37 5 0 119.548 120.571 -1.023 0.013 0.563 TOTAL ANGLE STRAIN ENERGY = 11.1530 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 120.515 -0.409 0.002 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.515 -0.409 0.002 -0.001 0.404 O1 S1 #1 C1 32 18 37 0 106.570 1.290 0.002 0.002 0.300 C1 S1 #1 O1 37 18 32 0 106.570 1.290 0.007 0.007 0.300 O1 S1 #1 C7 32 18 37 0 108.003 2.723 0.002 0.004 0.300 C7 S1 #1 O1 37 18 32 0 108.003 2.723 0.007 0.015 0.300 O2 S1 #1 C1 32 18 37 0 108.002 2.722 0.002 0.004 0.300 C1 S1 #1 O2 37 18 32 0 108.002 2.722 0.007 0.015 0.300 O2 S1 #1 C7 32 18 37 0 106.567 1.287 0.002 0.002 0.300 C7 S1 #1 O2 37 18 32 0 106.567 1.287 0.007 0.007 0.300 C1 S1 #1 C7 37 18 37 0 106.419 2.039 0.007 0.011 0.300 C7 S1 #1 C1 37 18 37 0 106.419 2.039 0.007 0.011 0.300 C4 N1 #4 H9 37 40 28 0 120.332 10.044 -0.016 -0.166 0.423 H9 N1 #4 C4 28 40 37 0 120.332 10.044 -0.007 -0.033 0.186 C4 N1 #4 H10 37 40 28 0 120.309 10.021 -0.016 -0.166 0.423 H10 N1 #4 C4 28 40 37 0 120.309 10.021 -0.007 -0.033 0.186 H9 N1 #4 H10 28 40 28 0 117.952 8.792 -0.007 -0.015 0.094 H10 N1 #4 H9 28 40 28 0 117.952 8.792 -0.007 -0.015 0.094 C10 N2 #5 H11 37 40 28 0 120.315 10.027 -0.016 -0.165 0.423 H11 N2 #5 C10 28 40 37 0 120.315 10.027 -0.007 -0.033 0.186 C10 N2 #5 H12 37 40 28 0 120.326 10.038 -0.016 -0.165 0.423 H12 N2 #5 C10 28 40 37 0 120.326 10.038 -0.007 -0.033 0.186 H11 N2 #5 H12 28 40 28 0 117.953 8.793 -0.007 -0.015 0.094 H12 N2 #5 H11 28 40 28 0 117.953 8.793 -0.007 -0.015 0.094 S1 C1 #6 C2 18 37 37 0 120.184 6.193 0.007 0.057 0.500 C2 C1 #6 S1 37 37 18 0 120.184 6.193 0.021 0.098 0.300 S1 C1 #6 C6 18 37 37 0 119.171 5.180 0.007 0.048 0.500 C6 C1 #6 S1 37 37 18 0 119.171 5.180 0.022 0.086 0.300 C2 C1 #6 C6 37 37 37 0 120.644 0.667 0.021 -0.014 -0.411 C6 C1 #6 C2 37 37 37 0 120.644 0.667 0.022 -0.015 -0.411 C1 C2 #7 C3 37 37 37 0 119.331 -0.646 0.021 0.014 -0.411 C3 C2 #7 C1 37 37 37 0 119.331 -0.646 0.023 0.016 -0.411 C1 C2 #7 H1 37 37 5 0 121.130 0.559 0.021 0.007 0.250 H1 C2 #7 C1 5 37 37 0 121.130 0.559 0.004 0.001 0.279 C3 C2 #7 H1 37 37 5 0 119.539 -1.032 0.023 -0.015 0.250 H1 C2 #7 C3 5 37 37 0 119.539 -1.032 0.004 -0.003 0.279 C2 C3 #8 C4 37 37 37 0 120.873 0.896 0.023 -0.022 -0.411 C4 C3 #8 C2 37 37 37 0 120.873 0.896 0.024 -0.023 -0.411 C2 C3 #8 H2 37 37 5 0 119.018 -1.553 0.023 -0.023 0.250 H2 C3 #8 C2 5 37 37 0 119.018 -1.553 0.003 -0.004 0.279 C4 C3 #8 H2 37 37 5 0 120.108 -0.463 0.024 -0.007 0.250 H2 C3 #8 C4 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279 N1 C4 #9 C3 40 37 37 0 120.487 -1.146 -0.016 0.040 0.901 C3 C4 #9 N1 37 37 40 0 120.487 -1.146 0.024 -0.030 0.429 N1 C4 #9 C5 40 37 37 0 120.493 -1.140 -0.016 0.040 0.901 C5 C4 #9 N1 37 37 40 0 120.493 -1.140 0.024 -0.030 0.429 C3 C4 #9 C5 37 37 37 0 118.939 -1.038 0.024 0.026 -0.411 C5 C4 #9 C3 37 37 37 0 118.939 -1.038 0.024 0.026 -0.411 C4 C5 #10 C6 37 37 37 0 120.831 0.854 0.024 -0.021 -0.411 C6 C5 #10 C4 37 37 37 0 120.831 0.854 0.023 -0.020 -0.411 C4 C5 #10 H3 37 37 5 0 120.100 -0.471 0.024 -0.007 0.250 H3 C5 #10 C4 5 37 37 0 120.100 -0.471 0.003 -0.001 0.279 C6 C5 #10 H3 37 37 5 0 119.068 -1.503 0.023 -0.022 0.250 H3 C5 #10 C6 5 37 37 0 119.068 -1.503 0.003 -0.003 0.279 C1 C6 #11 C5 37 37 37 0 119.366 -0.611 0.022 0.014 -0.411 C5 C6 #11 C1 37 37 37 0 119.366 -0.611 0.023 0.015 -0.411 C1 C6 #11 H4 37 37 5 0 120.984 0.413 0.022 0.006 0.250 H4 C6 #11 C1 5 37 37 0 120.984 0.413 0.003 0.001 0.279 C5 C6 #11 H4 37 37 5 0 119.650 -0.921 0.023 -0.013 0.250 H4 C6 #11 C5 5 37 37 0 119.650 -0.921 0.003 -0.002 0.279 S1 C7 #12 C8 18 37 37 0 119.173 5.182 0.007 0.048 0.500 C8 C7 #12 S1 37 37 18 0 119.173 5.182 0.022 0.086 0.300 S1 C7 #12 C12 18 37 37 0 120.182 6.191 0.007 0.057 0.500 C12 C7 #12 S1 37 37 18 0 120.182 6.191 0.021 0.099 0.300 C8 C7 #12 C12 37 37 37 0 120.644 0.667 0.022 -0.015 -0.411 C12 C7 #12 C8 37 37 37 0 120.644 0.667 0.021 -0.015 -0.411 C7 C8 #13 C9 37 37 37 0 119.367 -0.610 0.022 0.014 -0.411 C9 C8 #13 C7 37 37 37 0 119.367 -0.610 0.023 0.015 -0.411 C7 C8 #13 H5 37 37 5 0 120.987 0.416 0.022 0.006 0.250 H5 C8 #13 C7 5 37 37 0 120.987 0.416 0.003 0.001 0.279 C9 C8 #13 H5 37 37 5 0 119.646 -0.925 0.023 -0.013 0.250 H5 C8 #13 C9 5 37 37 0 119.646 -0.925 0.003 -0.002 0.279 C8 C9 #14 C10 37 37 37 0 120.832 0.855 0.023 -0.020 -0.411 C10 C9 #14 C8 37 37 37 0 120.832 0.855 0.024 -0.021 -0.411 C8 C9 #14 H6 37 37 5 0 119.071 -1.500 0.023 -0.022 0.250 H6 C9 #14 C8 5 37 37 0 119.071 -1.500 0.003 -0.003 0.279 C10 C9 #14 H6 37 37 5 0 120.096 -0.475 0.024 -0.007 0.250 H6 C9 #14 C10 5 37 37 0 120.096 -0.475 0.003 -0.001 0.279 N2 C10 #15 C9 40 37 37 0 120.498 -1.135 -0.016 0.040 0.901 C9 C10 #15 N2 37 37 40 0 120.498 -1.135 0.024 -0.030 0.429 N2 C10 #15 C11 40 37 37 0 120.481 -1.152 -0.016 0.040 0.901 C11 C10 #15 N2 37 37 40 0 120.481 -1.152 0.024 -0.030 0.429 C9 C10 #15 C11 37 37 37 0 118.940 -1.037 0.024 0.026 -0.411 C11 C10 #15 C9 37 37 37 0 118.940 -1.037 0.024 0.026 -0.411 C10 C11 #16 C12 37 37 37 0 120.875 0.898 0.024 -0.023 -0.411 C12 C11 #16 C10 37 37 37 0 120.875 0.898 0.023 -0.022 -0.411 C10 C11 #16 H7 37 37 5 0 120.113 -0.458 0.024 -0.007 0.250 H7 C11 #16 C10 5 37 37 0 120.113 -0.458 0.003 -0.001 0.279 C12 C11 #16 H7 37 37 5 0 119.011 -1.560 0.023 -0.023 0.250 H7 C11 #16 C12 5 37 37 0 119.011 -1.560 0.003 -0.004 0.279 C7 C12 #17 C11 37 37 37 0 119.326 -0.651 0.021 0.014 -0.411 C11 C12 #17 C7 37 37 37 0 119.326 -0.651 0.023 0.016 -0.411 C7 C12 #17 H8 37 37 5 0 121.126 0.555 0.021 0.007 0.250 H8 C12 #17 C7 5 37 37 0 121.126 0.555 0.004 0.001 0.279 C11 C12 #17 H8 37 37 5 0 119.548 -1.023 0.023 -0.015 0.250 H8 C12 #17 C11 5 37 37 0 119.548 -1.023 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3393 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 -11.891 0.093 0.030 C4 N1 H10 H9 #26 37 40 28 28 11.889 0.093 0.030 H9 N1 H10 C4 #9 28 40 28 37 -11.615 0.089 0.030 C10 N2 H11 H12 #29 37 40 28 28 11.886 0.093 0.030 C10 N2 H12 H11 #28 37 40 28 28 -11.888 0.093 0.030 H11 N2 H12 C10 #15 28 40 28 37 11.612 0.089 0.030 S1 C1 C2 C6 #11 18 37 37 37 0.284 0.000 0.035 S1 C1 C6 C2 #7 18 37 37 37 -0.281 0.000 0.035 C2 C1 C6 S1 #1 37 37 37 18 0.285 0.000 0.035 C1 C2 C3 H1 #18 37 37 37 5 0.000 0.000 0.015 C1 C2 H1 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H1 C1 #6 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.273 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.268 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 -0.271 0.000 0.015 N1 C4 C3 C5 #10 40 37 37 37 2.845 0.008 0.046 N1 C4 C5 C3 #8 40 37 37 37 -2.845 0.008 0.046 C3 C4 C5 N1 #4 37 37 37 40 2.802 0.008 0.046 C4 C5 C6 H3 #20 37 37 37 5 -0.320 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 0.317 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 -0.314 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 0.173 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 -0.176 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 0.174 0.000 0.015 S1 C7 C8 C12 #17 18 37 37 37 -0.278 0.000 0.035 S1 C7 C12 C8 #13 18 37 37 37 0.281 0.000 0.035 C8 C7 C12 S1 #1 37 37 37 18 -0.282 0.000 0.035 C7 C8 C9 H5 #22 37 37 37 5 0.166 0.000 0.015 C7 C8 H5 C9 #14 37 37 5 37 -0.169 0.000 0.015 C9 C8 H5 C7 #12 37 37 5 37 0.167 0.000 0.015 C8 C9 C10 H6 #23 37 37 37 5 0.327 0.000 0.015 C8 C9 H6 C10 #15 37 37 5 37 -0.321 0.000 0.015 C10 C9 H6 C8 #13 37 37 5 37 0.324 0.000 0.015 N2 C10 C9 C11 #16 40 37 37 37 -2.850 0.008 0.046 N2 C10 C11 C9 #14 40 37 37 37 2.850 0.008 0.046 C9 C10 C11 N2 #5 37 37 37 40 -2.806 0.008 0.046 C10 C11 C12 H7 #24 37 37 37 5 0.285 0.000 0.015 C10 C11 H7 C12 #17 37 37 5 37 -0.283 0.000 0.015 C12 C11 H7 C10 #15 37 37 5 37 0.280 0.000 0.015 C7 C12 C11 H8 #25 37 37 37 5 0.000 0.000 0.015 C7 C12 H8 C11 #16 37 37 5 37 0.000 0.000 0.015 C11 C12 H8 C7 #12 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5986 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0 179.727 0.000 0.000 7.000 0.000 S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.214 0.000 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 -179.714 0.000 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.488 0.001 0.000 7.000 0.000 S1 C7 #12 C8 #13 C9 18 37 37 37 0 -179.707 0.000 0.000 7.000 0.000 S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.487 0.001 0.000 7.000 0.000 S1 C7 #12 C12 #17 C11 18 37 37 37 0 179.721 0.000 0.000 7.000 0.000 S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.220 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #6 C2 32 18 37 37 0 133.670 -1.067 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -46.005 -0.724 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C8 32 18 37 37 0 -176.828 -0.007 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C12 32 18 37 37 0 2.850 -0.782 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C2 32 18 37 37 0 2.846 -0.782 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C6 32 18 37 37 0 -176.828 -0.007 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C8 32 18 37 37 0 -46.006 -0.724 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C12 32 18 37 37 0 133.672 -1.067 -0.173 -0.965 -0.610 N1 C4 #9 C3 #8 C2 40 37 37 37 0 -178.057 0.008 0.000 7.000 0.000 N1 C4 #9 C3 #8 H2 40 37 37 5 0 2.259 0.011 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 40 37 37 37 0 178.066 0.008 0.000 7.000 0.000 N1 C4 #9 C5 #10 H3 40 37 37 5 0 -2.304 0.011 0.000 7.000 0.000 N2 C10 #15 C9 #14 C8 40 37 37 37 0 178.071 0.008 0.000 7.000 0.000 N2 C10 #15 C9 #14 H6 40 37 37 5 0 -2.307 0.011 0.000 7.000 0.000 N2 C10 #15 C11 #16 C12 40 37 37 37 0 -178.061 0.008 0.000 7.000 0.000 N2 C10 #15 C11 #16 H7 40 37 37 5 0 2.269 0.011 0.000 7.000 0.000 C1 S1 #1 C7 #12 C8 37 18 37 37 0 69.069 -1.063 0.000 -1.200 -0.300 C1 S1 #1 C7 #12 C12 37 18 37 37 0 -111.253 -1.327 0.000 -1.200 -0.300 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.959 0.002 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 37 37 37 5 0 -179.354 0.001 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.977 0.002 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 179.389 0.001 0.000 7.000 0.000 C2 C1 #6 S1 #1 C7 37 37 18 37 0 -111.253 -1.327 0.000 -1.200 -0.300 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.613 0.001 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 -179.185 0.001 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -1.309 0.004 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.603 0.001 0.000 7.000 0.000 C3 C4 #9 N1 #4 H9 37 37 40 28 0 -174.773 0.080 0.698 2.542 3.072 C3 C4 #9 N1 #4 H10 37 37 40 28 0 -8.582 3.670 0.698 2.542 3.072 C3 C4 #9 C5 #10 C6 37 37 37 37 0 1.317 0.004 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 -179.052 0.002 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 -179.099 0.002 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 178.823 0.003 0.000 7.000 0.000 C5 C4 #9 N1 #4 H9 37 37 40 28 0 8.529 3.671 0.698 2.542 3.072 C5 C4 #9 N1 #4 H10 37 37 40 28 0 174.720 0.081 0.698 2.542 3.072 C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.007 0.002 0.000 7.000 0.000 C6 C1 #6 S1 #1 C7 37 37 18 37 0 69.072 -1.064 0.000 -1.200 -0.300 C6 C1 #6 C2 #7 H1 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.985 0.002 0.000 7.000 0.000 C7 C8 #13 C9 #14 H6 37 37 37 5 0 179.389 0.001 0.000 7.000 0.000 C7 C12 #17 C11 #16 C10 37 37 37 37 0 0.964 0.002 0.000 7.000 0.000 C7 C12 #17 C11 #16 H7 37 37 37 5 0 -179.362 0.001 0.000 7.000 0.000 C8 C7 #12 C12 #17 C11 37 37 37 37 0 -0.606 0.001 0.000 7.000 0.000 C8 C7 #12 C12 #17 H8 37 37 37 5 0 179.454 0.001 0.000 7.000 0.000 C8 C9 #14 C10 #15 C11 37 37 37 37 0 1.328 0.004 0.000 7.000 0.000 C9 C8 #13 C7 #12 C12 37 37 37 37 0 0.617 0.001 0.000 7.000 0.000 C9 C10 #15 N2 #5 H11 37 37 40 28 0 174.724 0.081 0.698 2.542 3.072 C9 C10 #15 N2 #5 H12 37 37 40 28 0 8.529 3.671 0.698 2.542 3.072 C9 C10 #15 C11 #16 C12 37 37 37 37 0 -1.318 0.004 0.000 7.000 0.000 C9 C10 #15 C11 #16 H7 37 37 37 5 0 179.012 0.002 0.000 7.000 0.000 C10 C9 #14 C8 #13 H5 37 37 37 5 0 178.824 0.003 0.000 7.000 0.000 C10 C11 #16 C12 #17 H8 37 37 37 5 0 -179.094 0.002 0.000 7.000 0.000 C11 C10 #15 N2 #5 H11 37 37 40 28 0 -8.584 3.670 0.698 2.542 3.072 C11 C10 #15 N2 #5 H12 37 37 40 28 0 -174.779 0.080 0.698 2.542 3.072 C11 C10 #15 C9 #14 H6 37 37 37 5 0 -179.050 0.002 0.000 7.000 0.000 C12 C7 #12 C8 #13 H5 37 37 37 5 0 -179.190 0.001 0.000 7.000 0.000 H1 C2 #7 C3 #8 H2 5 37 37 5 0 0.589 0.001 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 -0.811 0.001 0.000 7.000 0.000 H5 C8 #13 C9 #14 H6 5 37 37 5 0 -0.802 0.001 0.000 7.000 0.000 H7 C11 #16 C12 #17 H8 5 37 37 5 0 0.579 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.1973 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.315 30.718 62.102 -31.384 17.533 5.064 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 N1 #4 4.180 -0.065 0.046 -0.111 0.636 4.055 0.068 C2 #7 O1 #2 3.752 -0.056 0.125 -0.182 6.387 3.955 0.064 C2 #7 O2 #3 2.933 1.158 2.048 -0.890 8.139 3.955 0.064 C2 #7 N1 #4 3.694 -0.031 0.218 -0.249 8.979 4.055 0.068 C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.000 4.100 0.133 C3 #8 O2 #3 4.330 -0.051 0.020 -0.071 7.392 3.955 0.064 C4 #9 S1 #1 4.576 -0.098 0.032 -0.130 9.462 4.100 0.133 C4 #9 C1 #6 2.798 3.909 5.746 -1.836 -0.079 4.193 0.068 C5 #10 S1 #1 4.044 -0.133 0.159 -0.292 -12.025 4.100 0.133 C5 #10 O1 #2 4.394 -0.048 0.016 -0.065 7.286 3.955 0.064 C5 #10 C2 #7 2.792 3.994 5.856 -1.862 1.972 4.193 0.068 C6 #11 O1 #2 3.052 0.677 1.368 -0.691 7.828 3.955 0.064 C6 #11 O2 #3 3.899 -0.064 0.077 -0.141 6.149 3.955 0.064 C6 #11 N1 #4 3.694 -0.031 0.218 -0.250 8.981 4.055 0.068 C6 #11 C3 #8 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 C7 #12 N2 #5 4.180 -0.065 0.046 -0.111 0.636 4.055 0.068 C7 #12 C2 #7 3.839 -0.036 0.205 -0.241 0.086 4.193 0.068 C7 #12 C5 #10 4.678 -0.050 0.016 -0.066 0.095 4.193 0.068 C7 #12 C6 #11 3.416 0.289 0.802 -0.513 0.097 4.193 0.068 C8 #13 O1 #2 3.899 -0.064 0.077 -0.141 6.149 3.955 0.064 C8 #13 O2 #3 3.052 0.677 1.368 -0.691 7.828 3.955 0.064 C8 #13 N2 #5 3.694 -0.031 0.218 -0.249 8.981 4.055 0.068 C8 #13 C1 #6 3.416 0.289 0.802 -0.513 0.097 4.193 0.068 C8 #13 C2 #7 4.014 -0.062 0.118 -0.180 1.839 4.193 0.068 C8 #13 C6 #11 4.105 -0.067 0.089 -0.156 1.798 4.193 0.068 C9 #14 S1 #1 4.045 -0.133 0.159 -0.292 -12.025 4.100 0.133 C9 #14 O2 #3 4.394 -0.048 0.016 -0.065 7.286 3.955 0.064 C9 #14 C1 #6 4.678 -0.050 0.016 -0.066 0.095 4.193 0.068 C10 #15 S1 #1 4.576 -0.098 0.032 -0.130 9.461 4.100 0.133 C10 #15 C7 #12 2.798 3.909 5.746 -1.836 -0.079 4.193 0.068 C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.000 4.100 0.133 C11 #16 O1 #2 4.330 -0.051 0.020 -0.071 7.392 3.955 0.064 C11 #16 C8 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 C12 #17 O1 #2 2.933 1.158 2.048 -0.890 8.139 3.955 0.064 C12 #17 O2 #3 3.752 -0.056 0.125 -0.182 6.387 3.955 0.064 C12 #17 N2 #5 3.694 -0.031 0.218 -0.249 8.979 4.055 0.068 C12 #17 C1 #6 3.839 -0.036 0.205 -0.241 0.086 4.193 0.068 C12 #17 C6 #11 4.014 -0.062 0.118 -0.180 1.839 4.193 0.068 C12 #17 C9 #14 2.792 3.993 5.855 -1.862 1.971 4.193 0.068 H1 #18 S1 #1 2.914 0.322 0.784 -0.461 16.609 3.643 0.054 H1 #18 O2 #3 2.530 0.526 0.965 -0.440 -12.550 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 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H1 #18 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H1 #18 C7 #12 4.037 -0.022 0.011 -0.033 -0.110 3.793 0.025 H1 #18 C8 #13 4.053 -0.021 0.010 -0.032 -1.821 3.793 0.025 H2 #19 N1 #4 2.657 0.498 0.895 -0.397 -12.419 3.563 0.030 H2 #19 C1 #6 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #19 C5 #10 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H2 #19 C6 #11 3.878 -0.024 0.018 -0.042 -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 2.657 0.498 0.895 -0.397 -12.419 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 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #20 C3 #8 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H4 #21 S1 #1 2.889 0.373 0.860 -0.488 16.751 3.643 0.054 H4 #21 O1 #2 2.802 0.095 0.323 -0.228 -11.354 3.368 0.034 H4 #21 C2 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H4 #21 C3 #8 3.879 -0.024 0.018 -0.042 -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 3.290 0.018 0.142 -0.124 -0.134 3.793 0.025 H4 #21 C12 #17 3.500 -0.016 0.068 -0.083 -2.105 3.793 0.025 H4 #21 H3 #20 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H5 #22 S1 #1 2.890 0.373 0.860 -0.488 16.750 3.643 0.054 H5 #22 O2 #3 2.802 0.095 0.323 -0.228 -11.354 3.368 0.034 H5 #22 C1 #6 3.290 0.018 0.142 -0.124 -0.134 3.793 0.025 H5 #22 C2 #7 3.500 -0.016 0.068 -0.083 -2.105 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 -0.042 -1.902 3.793 0.025 H5 #22 C12 #17 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H6 #23 N2 #5 2.657 0.498 0.895 -0.397 -12.419 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 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H6 #23 C12 #17 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #23 H5 #22 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H7 #24 N2 #5 2.657 0.498 0.895 -0.397 -12.419 3.563 0.030 H7 #24 C7 #12 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H7 #24 C8 #13 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H7 #24 C9 #14 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H8 #25 S1 #1 2.914 0.322 0.784 -0.461 16.609 3.643 0.054 H8 #25 O1 #2 2.530 0.526 0.965 -0.440 -12.550 3.368 0.034 H8 #25 C1 #6 4.037 -0.022 0.011 -0.033 -0.110 3.793 0.025 H8 #25 C6 #11 4.053 -0.021 0.010 -0.032 -1.821 3.793 0.025 H8 #25 C8 #13 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H8 #25 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 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 3.329 -0.031 0.042 -0.072 -4.423 3.403 0.031 H9 #26 C5 #10 2.628 0.326 0.660 -0.334 -5.580 3.403 0.031 H9 #26 H3 #20 2.440 0.010 0.112 -0.102 8.003 2.792 0.021 H10 #27 C3 #8 2.628 0.326 0.661 -0.335 -5.581 3.403 0.031 H10 #27 C5 #10 3.328 -0.031 0.042 -0.072 -4.423 3.403 0.031 H10 #27 H2 #19 2.439 0.010 0.112 -0.102 8.004 2.792 0.021 H11 #28 C9 #14 3.329 -0.031 0.042 -0.072 -4.423 3.403 0.031 H11 #28 C11 #16 2.628 0.326 0.661 -0.335 -5.581 3.403 0.031 H11 #28 H7 #24 2.439 0.010 0.112 -0.102 8.004 2.792 0.021 H12 #29 C9 #14 2.628 0.326 0.660 -0.334 -5.580 3.403 0.031 H12 #29 C11 #16 3.329 -0.031 0.042 -0.072 -4.423 3.403 0.031 H12 #29 H6 #23 2.440 0.010 0.112 -0.102 8.003 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DARDEF : CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 9909908401 MOL halgren O E = -15.2837 G = 5.68E-07 MMFF94S 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) -15.28369 Bond Stretching 1.75533 Angle Bending 10.76465 Out-of-Plane Bending 0.76986 Stretch-Bend -1.09261 Bond Torsion Rotatable Bonds -0.21113 Ring Bonds 9.22600 Total Torsion 9.01487 Nonbonded vdW Repulsion 34.87067 vdW Attraction -25.49860 Net vdW 9.37207 Electrostatic -45.86786 RMS gradient = 3.69E-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 ---------------------------------------------------------------------------------------- C1 #1 S2 #2 1 15 0 1.820 1.805 0.015 0.046 2.893 C1 #1 C8 #8 1 1 0 1.525 1.508 0.017 0.084 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 1.763 1.748 0.015 0.052 3.536 C3 #3 N4 #4 3 40 0 1.359 1.370 -0.011 0.058 6.110 C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.028 10.077 N4 #4 C5 #5 40 1 0 1.449 1.446 0.003 0.004 4.922 N4 #4 C8 #8 40 1 0 1.450 1.446 0.004 0.005 4.922 C5 #5 S6 #6 1 15 0 1.858 1.805 0.053 0.534 2.893 C5 #5 C11 #11 1 64 0 1.511 1.469 0.042 0.539 4.518 C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 S6 #6 C7 #7 15 1 0 1.820 1.805 0.015 0.048 2.893 C7 #7 C8 #8 1 1 0 1.526 1.508 0.018 0.096 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 1.093 1.093 0.000 0.000 4.766 C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.008 4.766 N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.005 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 0.027 6.301 C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.026 4.481 N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301 N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112 C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326 C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531 C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.7553 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 106.862 107.397 -0.535 0.005 0.743 S2 C1 #1 H11 15 1 5 0 107.329 109.609 -2.280 0.067 0.576 S2 C1 #1 H12 15 1 5 0 111.248 109.609 1.639 0.034 0.576 C8 C1 #1 H11 1 1 5 0 110.070 110.549 -0.479 0.003 0.636 C8 C1 #1 H12 1 1 5 0 113.015 110.549 2.466 0.083 0.636 H11 C1 #1 H12 5 1 5 0 108.175 108.836 -0.661 0.005 0.516 C1 S2 #2 C3 1 15 3 0 93.616 97.326 -3.710 0.410 1.325 S2 C3 #3 N4 15 3 40 0 109.803 117.388 -7.585 1.416 1.066 S2 C3 #3 N9 15 3 9 0 125.508 119.679 5.829 0.740 1.036 N4 C3 #3 N9 40 3 9 0 124.658 128.078 -3.420 0.222 0.844 C3 N4 #4 C5 3 40 1 0 123.785 118.319 5.466 0.634 1.007 C3 N4 #4 C8 3 40 1 0 119.190 118.319 0.871 0.017 1.007 C5 N4 #4 C8 1 40 1 0 113.225 113.703 -0.478 0.005 1.064 N4 C5 #5 S6 40 1 15 0 103.722 111.005 -7.283 1.404 1.149 N4 C5 #5 C11 40 1 64 0 116.102 116.376 -0.274 0.002 1.000 N4 C5 #5 H5 40 1 5 0 111.347 109.870 1.477 0.034 0.719 S6 C5 #5 C11 15 1 64 0 109.725 110.703 -0.978 0.022 1.059 S6 C5 #5 H5 15 1 5 0 105.805 109.609 -3.804 0.188 0.576 C11 C5 #5 H5 64 1 5 0 109.510 110.457 -0.947 0.012 0.622 C5 S6 #6 C7 1 15 1 0 94.012 97.335 -3.323 0.410 1.654 S6 C7 #7 C8 15 1 1 0 104.140 107.397 -3.257 0.177 0.743 S6 C7 #7 H71 15 1 5 0 108.298 109.609 -1.311 0.022 0.576 S6 C7 #7 H72 15 1 5 0 111.243 109.609 1.634 0.033 0.576 C8 C7 #7 H71 1 1 5 0 112.086 110.549 1.537 0.033 0.636 C8 C7 #7 H72 1 1 5 0 112.147 110.549 1.598 0.035 0.636 H71 C7 #7 H72 5 1 5 0 108.823 108.836 -0.013 0.000 0.516 C1 C8 #8 N4 1 1 40 0 107.957 108.678 -0.721 0.013 1.130 C1 C8 #8 C7 1 1 1 0 114.672 109.608 5.064 0.462 0.851 C1 C8 #8 H8 1 1 5 0 108.700 110.549 -1.849 0.048 0.636 N4 C8 #8 C7 40 1 1 0 105.492 108.678 -3.186 0.257 1.130 N4 C8 #8 H8 40 1 5 0 110.776 109.870 0.906 0.013 0.719 C7 C8 #8 H8 1 1 5 0 109.208 110.549 -1.341 0.025 0.636 C3 N9 #9 C10 3 9 1 0 119.808 106.409 13.399 3.132 0.878 N9 C10 #10 H101 9 1 5 0 108.735 109.894 -1.159 0.022 0.733 N9 C10 #10 H102 9 1 5 0 111.755 109.894 1.861 0.055 0.733 N9 C10 #10 H103 9 1 5 0 111.864 109.894 1.970 0.062 0.733 H101 C10 #10 H102 5 1 5 0 107.036 108.836 -1.800 0.037 0.516 H101 C10 #10 H103 5 1 5 0 106.988 108.836 -1.848 0.039 0.516 H102 C10 #10 H103 5 1 5 0 110.217 108.836 1.381 0.021 0.516 C5 C11 #11 C12 1 64 63 0 128.664 128.041 0.623 0.007 0.776 C5 C11 #11 N15 1 64 66 0 121.666 120.685 0.981 0.020 0.952 C12 C11 #11 N15 63 64 66 0 109.654 111.621 -1.967 0.089 1.038 C11 C12 #12 N13 64 63 39 0 105.135 107.255 -2.120 0.081 0.813 C11 C12 #12 C16 64 63 1 0 131.702 131.378 0.324 0.002 0.737 N13 C12 #12 C16 39 63 1 0 123.161 121.832 1.329 0.036 0.935 C12 N13 #13 C14 63 39 63 0 107.908 109.599 -1.691 0.073 1.152 C12 N13 #13 H13 63 39 23 0 126.438 127.770 -1.332 0.022 0.551 C14 N13 #13 H13 63 39 23 0 125.651 127.770 -2.119 0.055 0.551 N13 C14 #14 N15 39 63 66 0 111.563 110.865 0.698 0.011 1.012 N13 C14 #14 H14 39 63 5 0 122.506 121.127 1.379 0.025 0.617 N15 C14 #14 H14 66 63 5 0 125.931 125.134 0.797 0.009 0.643 C11 N15 #15 C14 64 66 63 0 105.736 103.779 1.957 0.100 1.206 C12 C16 #16 H161 63 1 5 0 110.376 110.467 -0.091 0.000 0.621 C12 C16 #16 H162 63 1 5 0 111.636 110.467 1.169 0.018 0.621 C12 C16 #16 H163 63 1 5 0 110.367 110.467 -0.100 0.000 0.621 H161 C16 #16 H162 5 1 5 0 108.002 108.836 -0.834 0.008 0.516 H161 C16 #16 H163 5 1 5 0 108.333 108.836 -0.503 0.003 0.516 H162 C16 #16 H163 5 1 5 0 108.017 108.836 -0.819 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 10.7647 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 106.862 -0.535 0.015 -0.004 0.217 C8 C1 #1 S2 1 1 15 0 106.862 -0.535 0.017 -0.003 0.139 S2 C1 #1 H11 15 1 5 0 107.329 -2.280 0.015 -0.022 0.255 H11 C1 #1 S2 5 1 15 0 107.329 -2.280 0.002 0.000 0.018 S2 C1 #1 H12 15 1 5 0 111.248 1.639 0.015 0.016 0.255 H12 C1 #1 S2 5 1 15 0 111.248 1.639 0.001 0.000 0.018 C8 C1 #1 H11 1 1 5 0 110.070 -0.479 0.017 -0.005 0.227 H11 C1 #1 C8 5 1 1 0 110.070 -0.479 0.002 0.000 0.070 C8 C1 #1 H12 1 1 5 0 113.015 2.466 0.017 0.024 0.227 H12 C1 #1 C8 5 1 1 0 113.015 2.466 0.001 0.000 0.070 H11 C1 #1 H12 5 1 5 0 108.175 -0.661 0.002 0.000 0.115 H12 C1 #1 H11 5 1 5 0 108.175 -0.661 0.001 0.000 0.115 C1 S2 #2 C3 1 15 3 0 93.616 -3.710 0.015 -0.042 0.300 C3 S2 #2 C1 3 15 1 0 93.616 -3.710 0.015 -0.041 0.300 S2 C3 #3 N4 15 3 40 0 109.803 -7.585 0.015 -0.138 0.500 N4 C3 #3 S2 40 3 15 0 109.803 -7.585 -0.011 0.065 0.300 S2 C3 #3 N9 15 3 9 0 125.508 5.829 0.015 0.106 0.500 N9 C3 #3 S2 9 3 15 0 125.508 5.829 -0.006 -0.027 0.300 N4 C3 #3 N9 40 3 9 0 124.658 -3.420 -0.011 0.025 0.260 N9 C3 #3 N4 9 3 40 0 124.658 -3.420 -0.006 0.036 0.680 C3 N4 #4 C5 3 40 1 0 123.785 5.466 -0.011 -0.047 0.300 C5 N4 #4 C3 1 40 3 0 123.785 5.466 0.003 0.013 0.300 C3 N4 #4 C8 3 40 1 0 119.190 0.871 -0.011 -0.007 0.300 C8 N4 #4 C3 1 40 3 0 119.190 0.871 0.004 0.003 0.300 C5 N4 #4 C8 1 40 1 0 113.225 -0.478 0.003 -0.001 0.300 C8 N4 #4 C5 1 40 1 0 113.225 -0.478 0.004 -0.001 0.300 N4 C5 #5 S6 40 1 15 0 103.722 -7.283 0.003 -0.017 0.300 S6 C5 #5 N4 15 1 40 0 103.722 -7.283 0.053 -0.488 0.500 N4 C5 #5 C11 40 1 64 0 116.102 -0.274 0.003 -0.001 0.300 C11 C5 #5 N4 64 1 40 0 116.102 -0.274 0.042 -0.009 0.300 N4 C5 #5 H5 40 1 5 0 111.347 1.477 0.003 0.004 0.335 H5 C5 #5 N4 5 1 40 0 111.347 1.477 0.003 0.000 0.023 S6 C5 #5 C11 15 1 64 0 109.725 -0.978 0.053 -0.066 0.500 C11 C5 #5 S6 64 1 15 0 109.725 -0.978 0.042 -0.031 0.300 S6 C5 #5 H5 15 1 5 0 105.805 -3.804 0.053 -0.130 0.255 H5 C5 #5 S6 5 1 15 0 105.805 -3.804 0.003 0.000 0.018 C11 C5 #5 H5 64 1 5 0 109.510 -0.947 0.042 -0.030 0.300 H5 C5 #5 C11 5 1 64 0 109.510 -0.947 0.003 -0.001 0.100 C5 S6 #6 C7 1 15 1 0 94.012 -3.323 0.053 -0.056 0.125 C7 S6 #6 C5 1 15 1 0 94.012 -3.323 0.015 -0.016 0.125 S6 C7 #7 C8 15 1 1 0 104.140 -3.257 0.015 -0.027 0.217 C8 C7 #7 S6 1 1 15 0 104.140 -3.257 0.018 -0.021 0.139 S6 C7 #7 H71 15 1 5 0 108.298 -1.311 0.015 -0.013 0.255 H71 C7 #7 S6 5 1 15 0 108.298 -1.311 0.002 0.000 0.018 S6 C7 #7 H72 15 1 5 0 111.243 1.634 0.015 0.016 0.255 H72 C7 #7 S6 5 1 15 0 111.243 1.634 0.000 0.000 0.018 C8 C7 #7 H71 1 1 5 0 112.086 1.537 0.018 0.016 0.227 H71 C7 #7 C8 5 1 1 0 112.086 1.537 0.002 0.001 0.070 C8 C7 #7 H72 1 1 5 0 112.147 1.598 0.018 0.016 0.227 H72 C7 #7 C8 5 1 1 0 112.147 1.598 0.000 0.000 0.070 H71 C7 #7 H72 5 1 5 0 108.823 -0.013 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.823 -0.013 0.000 0.000 0.115 C1 C8 #8 N4 1 1 40 0 107.957 -0.721 0.017 -0.009 0.300 N4 C8 #8 C1 40 1 1 0 107.957 -0.721 0.004 -0.002 0.300 C1 C8 #8 C7 1 1 1 0 114.672 5.064 0.017 0.044 0.206 C7 C8 #8 C1 1 1 1 0 114.672 5.064 0.018 0.047 0.206 C1 C8 #8 H8 1 1 5 0 108.700 -1.849 0.017 -0.018 0.227 H8 C8 #8 C1 5 1 1 0 108.700 -1.849 0.005 -0.002 0.070 N4 C8 #8 C7 40 1 1 0 105.492 -3.186 0.004 -0.009 0.300 C7 C8 #8 N4 1 1 40 0 105.492 -3.186 0.018 -0.043 0.300 N4 C8 #8 H8 40 1 5 0 110.776 0.906 0.004 0.003 0.335 H8 C8 #8 N4 5 1 40 0 110.776 0.906 0.005 0.000 0.023 C7 C8 #8 H8 1 1 5 0 109.208 -1.341 0.018 -0.014 0.227 H8 C8 #8 C7 5 1 1 0 109.208 -1.341 0.005 -0.001 0.070 C3 N9 #9 C10 3 9 1 0 119.808 13.399 -0.006 -0.122 0.580 C10 N9 #9 C3 1 9 3 0 119.808 13.399 -0.004 -0.042 0.326 N9 C10 #10 H101 9 1 5 0 108.735 -1.159 -0.004 0.005 0.418 H101 C10 #10 N9 5 1 9 0 108.735 -1.159 0.002 0.000 0.040 N9 C10 #10 H102 9 1 5 0 111.755 1.861 -0.004 -0.008 0.418 H102 C10 #10 N9 5 1 9 0 111.755 1.861 0.002 0.000 0.040 N9 C10 #10 H103 9 1 5 0 111.864 1.970 -0.004 -0.008 0.418 H103 C10 #10 N9 5 1 9 0 111.864 1.970 0.002 0.000 0.040 H101 C10 #10 H102 5 1 5 0 107.036 -1.800 0.002 -0.001 0.115 H102 C10 #10 H101 5 1 5 0 107.036 -1.800 0.002 -0.001 0.115 H101 C10 #10 H103 5 1 5 0 106.988 -1.848 0.002 -0.001 0.115 H103 C10 #10 H101 5 1 5 0 106.988 -1.848 0.002 -0.001 0.115 H102 C10 #10 H103 5 1 5 0 110.217 1.381 0.002 0.001 0.115 H103 C10 #10 H102 5 1 5 0 110.217 1.381 0.002 0.001 0.115 C5 C11 #11 C12 1 64 63 0 128.664 0.623 0.042 0.020 0.300 C12 C11 #11 C5 63 64 1 0 128.664 0.623 0.010 0.005 0.300 C5 C11 #11 N15 1 64 66 0 121.666 0.981 0.042 0.031 0.300 N15 C11 #11 C5 66 64 1 0 121.666 0.981 0.021 0.015 0.300 C12 C11 #11 N15 63 64 66 0 109.654 -1.967 0.010 -0.008 0.171 N15 C11 #11 C12 66 64 63 0 109.654 -1.967 0.021 -0.008 0.078 C11 C12 #12 N13 64 63 39 0 105.135 -2.120 0.010 -0.022 0.409 N13 C12 #12 C11 39 63 64 0 105.135 -2.120 0.008 -0.017 0.422 C11 C12 #12 C16 64 63 1 0 131.702 0.324 0.010 0.002 0.300 C16 C12 #12 C11 1 63 64 0 131.702 0.324 0.009 0.002 0.300 N13 C12 #12 C16 39 63 1 0 123.161 1.329 0.008 0.008 0.300 C16 C12 #12 N13 1 63 39 0 123.161 1.329 0.009 0.009 0.300 C12 N13 #13 C14 63 39 63 0 107.908 -1.691 0.008 -0.016 0.469 C14 N13 #13 C12 63 39 63 0 107.908 -1.691 0.000 0.000 0.469 C12 N13 #13 H13 63 39 23 0 126.438 -1.332 0.008 -0.011 0.422 H13 N13 #13 C12 23 39 63 0 126.438 -1.332 -0.001 -0.001 -0.131 C14 N13 #13 H13 63 39 23 0 125.651 -2.119 0.000 0.000 0.422 H13 N13 #13 C14 23 39 63 0 125.651 -2.119 -0.001 -0.001 -0.131 N13 C14 #14 N15 39 63 66 0 111.563 0.698 0.000 0.000 0.436 N15 C14 #14 N13 66 63 39 0 111.563 0.698 -0.002 -0.002 0.525 N13 C14 #14 H14 39 63 5 0 122.506 1.379 0.000 0.000 0.654 H14 C14 #14 N13 5 63 39 0 122.506 1.379 0.002 0.000 0.009 N15 C14 #14 H14 66 63 5 0 125.931 0.797 -0.002 -0.002 0.464 H14 C14 #14 N15 5 63 66 0 125.931 0.797 0.002 0.000 0.110 C11 N15 #15 C14 64 66 63 0 105.736 1.957 0.021 -0.017 -0.173 C14 N15 #15 C11 63 66 64 0 105.736 1.957 -0.002 -0.002 0.213 C12 C16 #16 H161 63 1 5 0 110.376 -0.091 0.009 -0.001 0.300 H161 C16 #16 C12 5 1 63 0 110.376 -0.091 0.002 0.000 0.100 C12 C16 #16 H162 63 1 5 0 111.636 1.169 0.009 0.008 0.300 H162 C16 #16 C12 5 1 63 0 111.636 1.169 0.002 0.000 0.100 C12 C16 #16 H163 63 1 5 0 110.367 -0.100 0.009 -0.001 0.300 H163 C16 #16 C12 5 1 63 0 110.367 -0.100 0.002 0.000 0.100 H161 C16 #16 H162 5 1 5 0 108.002 -0.834 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.002 -0.834 0.002 0.000 0.115 H161 C16 #16 H163 5 1 5 0 108.333 -0.503 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.333 -0.503 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 108.017 -0.819 0.002 0.000 0.115 H163 C16 #16 H162 5 1 5 0 108.017 -0.819 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0926 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 1.582 0.007 0.130 S2 C3 N9 N4 #4 15 3 9 40 -1.829 0.010 0.130 N4 C3 N9 S2 #2 40 3 9 15 1.810 0.009 0.130 C3 N4 C5 C8 #8 3 40 1 1 -20.348 0.272 0.030 C3 N4 C8 C5 #5 3 40 1 1 19.332 0.246 0.030 C5 N4 C8 C3 #3 1 40 1 3 -18.329 0.221 0.030 C5 C11 C12 N15 #15 1 64 63 66 1.386 0.002 0.040 C5 C11 N15 C12 #12 1 64 66 63 -1.272 0.001 0.040 C12 C11 N15 C5 #5 63 64 66 1 1.149 0.001 0.040 C11 C12 N13 C16 #16 64 63 39 1 -0.409 0.000 0.050 C11 C12 C16 N13 #13 64 63 1 39 0.529 0.000 0.050 N13 C12 C16 C11 #11 39 63 1 64 -0.472 0.000 0.050 C12 N13 C14 H13 #26 63 39 63 23 -0.454 0.000 -0.014 C12 N13 H13 C14 #14 63 39 23 63 0.536 0.000 -0.014 C14 N13 H13 C12 #12 63 39 23 63 -0.531 0.000 -0.014 N13 C14 N15 H14 #27 39 63 66 5 -0.124 0.000 0.068 N13 C14 H14 N15 #15 39 63 5 66 0.137 0.000 0.068 N15 C14 H14 N13 #13 66 63 5 39 -0.142 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7699 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -7.233 0.023 0.000 1.423 0.000 C1 S2 #2 C3 #3 N9 1 15 3 9 0 174.710 0.012 0.000 1.423 0.000 C1 C8 #8 N4 #4 C3 1 1 40 3 5 12.651 0.266 0.000 0.000 0.297 C1 C8 #8 N4 #4 C5 1 1 40 1 0 171.537 0.012 0.000 0.000 0.250 C1 C8 #8 C7 #7 S6 1 1 1 15 0 -158.308 0.070 -0.714 0.698 0.000 C1 C8 #8 C7 #7 H71 1 1 1 5 0 -41.460 0.340 0.639 -0.630 0.264 C1 C8 #8 C7 #7 H72 1 1 1 5 0 81.297 -0.174 0.639 -0.630 0.264 S2 C1 #1 C8 #8 N4 15 1 1 40 5 -16.348 1.374 0.200 -0.800 1.500 S2 C1 #1 C8 #8 C7 15 1 1 1 0 100.902 0.384 -0.714 0.698 0.000 S2 C1 #1 C8 #8 H8 15 1 1 5 0 -136.571 0.154 1.142 -0.644 0.367 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -158.678 0.516 0.000 3.900 0.000 S2 C3 #3 N4 #4 C8 15 3 40 1 5 -2.150 0.005 0.000 3.600 0.000 S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.693 0.014 0.000 16.000 0.000 C3 S2 #2 C1 #1 C8 3 15 1 1 5 13.707 0.295 0.000 0.000 0.336 C3 S2 #2 C1 #1 H11 3 15 1 5 0 -104.341 0.336 0.000 0.000 0.400 C3 S2 #2 C1 #1 H12 3 15 1 5 0 137.500 0.322 0.000 0.000 0.400 C3 N4 #4 C5 #5 S6 3 40 1 15 0 126.102 0.244 0.000 0.000 0.250 C3 N4 #4 C5 #5 C11 3 40 1 64 0 -113.466 0.243 0.000 0.000 0.250 C3 N4 #4 C5 #5 H5 3 40 1 5 0 12.746 0.223 0.000 0.000 0.250 C3 N4 #4 C8 #8 C7 3 40 1 1 0 -110.385 0.234 0.000 0.000 0.250 C3 N4 #4 C8 #8 H8 3 40 1 5 0 131.561 0.228 0.000 0.000 0.250 C3 N9 #9 C10 #10 H101 3 9 1 5 0 -178.697 -0.001 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H102 3 9 1 5 0 63.370 -0.123 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H103 3 9 1 5 0 -60.758 -0.103 0.204 -0.335 -0.352 N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.469 0.002 -0.704 18.216 0.000 N4 C5 #5 S6 #6 C7 40 1 15 1 5 5.065 0.330 0.000 0.000 0.336 N4 C5 #5 C11 #11 C12 40 1 64 63 0 124.936 0.000 0.000 0.000 0.000 N4 C5 #5 C11 #11 N15 40 1 64 66 0 -53.435 0.000 0.000 0.000 0.000 N4 C8 #8 C1 #1 H11 40 1 1 5 0 99.891 0.224 0.000 0.000 0.300 N4 C8 #8 C1 #1 H12 40 1 1 5 0 -139.045 0.231 0.000 0.000 0.300 N4 C8 #8 C7 #7 S6 40 1 1 15 5 -39.662 0.238 0.200 -0.800 1.500 N4 C8 #8 C7 #7 H71 40 1 1 5 0 77.186 0.057 0.000 0.000 0.300 N4 C8 #8 C7 #7 H72 40 1 1 5 0 -160.057 0.075 0.000 0.000 0.300 C5 N4 #4 C3 #3 N9 1 40 3 9 0 19.399 0.430 0.000 3.900 0.000 C5 N4 #4 C8 #8 C7 1 40 1 1 5 48.501 0.026 0.000 0.000 0.297 C5 N4 #4 C8 #8 H8 1 40 1 5 0 -69.553 0.015 0.000 0.000 0.250 C5 S6 #6 C7 #7 C8 1 15 1 1 5 19.733 0.254 0.000 0.000 0.336 C5 S6 #6 C7 #7 H71 1 15 1 5 0 -99.720 0.583 1.143 -0.231 0.447 C5 S6 #6 C7 #7 H72 1 15 1 5 0 140.732 0.364 1.143 -0.231 0.447 C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.142 0.002 0.000 7.000 0.000 C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.311 0.000 0.000 7.000 0.000 C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.241 0.001 0.000 7.000 0.000 S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.664 0.136 0.000 0.000 0.297 S6 C5 #5 C11 #11 C12 15 1 64 63 0 -117.917 0.000 0.000 0.000 0.000 S6 C5 #5 C11 #11 N15 15 1 64 66 0 63.712 0.000 0.000 0.000 0.000 S6 C7 #7 C8 #8 H8 15 1 1 5 0 79.439 0.140 1.142 -0.644 0.367 C7 S6 #6 C5 #5 C11 1 15 1 64 0 -119.593 0.400 0.000 0.000 0.400 C7 S6 #6 C5 #5 H5 1 15 1 5 0 122.359 0.546 1.143 -0.231 0.447 C7 C8 #8 C1 #1 H11 1 1 1 5 0 -142.860 0.015 0.639 -0.630 0.264 C7 C8 #8 C1 #1 H12 1 1 1 5 0 -21.795 0.716 0.639 -0.630 0.264 C8 N4 #4 C3 #3 N9 1 40 3 9 0 175.927 0.020 0.000 3.900 0.000 C8 N4 #4 C5 #5 C11 1 40 1 64 0 88.767 0.117 0.000 0.000 0.250 C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.021 0.157 0.000 0.000 0.250 C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.402 0.000 0.000 4.000 0.000 C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.838 0.000 0.000 4.000 0.000 C11 C12 #12 C16 #16 H161 64 63 1 5 0 -58.950 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.082 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.773 0.000 0.000 0.000 0.000 C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.334 0.000 0.000 7.000 0.000 C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.820 0.000 0.000 7.000 0.000 C12 C11 #11 C5 #5 H5 63 64 1 5 0 -2.195 0.000 0.000 0.000 0.000 C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.591 0.001 0.000 7.000 0.000 C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.045 0.000 0.000 4.000 0.000 C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.808 0.000 0.000 4.000 0.000 N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.613 0.001 0.000 7.000 0.000 N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.419 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.286 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H163 39 63 1 5 0 -119.859 0.000 0.000 0.000 0.000 C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.109 0.001 0.000 4.000 0.000 N15 C11 #11 C5 #5 H5 66 64 1 5 0 179.434 0.000 0.000 0.000 0.000 N15 C11 #11 C12 #12 C16 66 64 63 1 0 178.839 0.003 0.000 7.000 0.000 N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.487 0.000 0.000 4.000 0.000 C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.327 0.000 0.000 4.000 0.000 H11 C1 #1 C8 #8 H8 5 1 1 5 0 -20.332 0.341 0.284 -1.386 0.314 H12 C1 #1 C8 #8 H8 5 1 1 5 0 100.732 -0.982 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H8 5 1 1 5 0 -163.713 -0.050 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H8 5 1 1 5 0 -40.955 -0.274 0.284 -1.386 0.314 H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.366 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.0149 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.707 9.372 34.871 -25.499 -45.868 -0.211 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 3.729 -0.059 0.135 -0.193 11.824 3.938 0.068 C5 #5 S2 #2 3.943 -0.107 0.268 -0.375 -18.051 4.180 0.128 S6 #6 C1 #1 4.047 -0.123 0.193 -0.316 -6.431 4.180 0.128 S6 #6 S2 #2 4.716 -0.225 0.100 -0.325 11.890 4.369 0.268 S6 #6 C3 #3 3.733 0.000 0.556 -0.556 -19.412 4.198 0.129 C7 #7 S2 #2 3.620 0.100 0.754 -0.653 -5.790 4.180 0.128 C7 #7 C3 #3 3.337 0.136 0.549 -0.413 10.841 3.961 0.068 N9 #9 C1 #1 3.880 -0.069 0.066 -0.136 -10.146 3.867 0.069 N9 #9 C5 #5 2.923 0.971 1.820 -0.849 -45.481 3.867 0.069 N9 #9 S6 #6 4.412 -0.109 0.053 -0.163 23.827 4.127 0.126 N9 #9 C7 #7 4.408 -0.046 0.013 -0.059 -11.925 3.867 0.069 N9 #9 C8 #8 3.633 -0.056 0.152 -0.208 -17.370 3.867 0.069 C10 #10 S2 #2 3.036 2.986 5.015 -2.028 -7.367 4.180 0.128 C10 #10 N4 #4 3.659 -0.054 0.163 -0.217 -13.021 3.914 0.070 C10 #10 C5 #5 4.366 -0.051 0.018 -0.069 14.432 3.938 0.068 C11 #11 C1 #1 4.625 -0.045 0.013 -0.058 0.755 4.075 0.067 C11 #11 S2 #2 5.024 -0.077 0.017 -0.094 -1.122 4.286 0.134 C11 #11 C3 #3 3.546 0.053 0.394 -0.342 2.051 4.095 0.067 C11 #11 C7 #7 3.755 -0.041 0.185 -0.227 0.695 4.075 0.067 C11 #11 C8 #8 3.279 0.356 0.901 -0.545 1.276 4.075 0.067 C11 #11 N9 #9 3.847 -0.061 0.114 -0.175 -2.740 4.015 0.066 C12 #12 C3 #3 4.457 -0.054 0.022 -0.077 -15.660 4.095 0.067 C12 #12 N4 #4 3.684 -0.029 0.225 -0.254 17.431 4.055 0.068 C12 #12 S6 #6 3.878 -0.047 0.466 -0.513 9.672 4.286 0.134 C12 #12 C8 #8 4.629 -0.045 0.013 -0.058 -8.687 4.075 0.067 C12 #12 N9 #9 4.394 -0.053 0.021 -0.073 17.245 4.015 0.066 N13 #13 C5 #5 3.675 -0.049 0.179 -0.228 1.732 3.961 0.070 N13 #13 S6 #6 4.739 -0.093 0.027 -0.120 -1.059 4.198 0.133 C14 #14 N4 #4 4.266 -0.062 0.035 -0.097 -2.214 4.055 0.068 C14 #14 C5 #5 3.597 0.012 0.312 -0.300 1.944 4.075 0.067 C14 #14 S6 #6 4.423 -0.128 0.089 -0.217 -1.246 4.286 0.134 C14 #14 C8 #8 4.612 -0.046 0.013 -0.059 0.960 4.075 0.067 N15 #15 C3 #3 4.263 -0.049 0.016 -0.065 -27.901 3.823 0.067 N15 #15 N4 #4 3.089 0.262 0.773 -0.510 35.348 3.767 0.070 N15 #15 S6 #6 3.294 0.579 1.514 -0.935 19.365 4.075 0.118 N15 #15 C7 #7 3.932 -0.064 0.043 -0.107 -10.843 3.795 0.067 N15 #15 C8 #8 3.323 0.028 0.348 -0.320 -20.540 3.795 0.067 C16 #16 N4 #4 4.429 -0.048 0.014 -0.062 -10.518 3.914 0.070 C16 #16 C5 #5 3.317 0.137 0.551 -0.414 10.388 3.938 0.068 C16 #16 S6 #6 4.612 -0.099 0.036 -0.134 -5.898 4.180 0.128 C16 #16 N9 #9 4.443 -0.044 0.011 -0.056 -9.259 3.867 0.069 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 3.193 0.009 0.136 -0.127 0.000 3.633 0.027 H11 #17 N4 #4 2.993 0.064 0.249 -0.185 0.000 3.563 0.030 H11 #17 C7 #7 3.420 -0.025 0.054 -0.078 0.000 3.599 0.028 H12 #18 C3 #3 3.492 -0.026 0.045 -0.071 0.000 3.633 0.027 H12 #18 N4 #4 3.282 -0.018 0.083 -0.102 0.000 3.563 0.030 H12 #18 S6 #6 4.391 -0.032 0.010 -0.043 0.000 3.929 0.044 H12 #18 C7 #7 2.655 0.540 0.941 -0.402 0.000 3.599 0.028 H5 #19 S2 #2 4.243 -0.037 0.016 -0.054 0.000 3.929 0.044 H5 #19 C3 #3 2.617 0.705 1.163 -0.458 0.000 3.633 0.027 H5 #19 C7 #7 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 H5 #19 C8 #8 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028 H5 #19 N9 #9 2.601 0.524 0.940 -0.417 0.000 3.489 0.031 H5 #19 C12 #12 2.745 0.597 0.995 -0.398 0.000 3.793 0.025 H5 #19 N15 #15 3.421 -0.033 0.027 -0.061 0.000 3.368 0.034 H5 #19 C16 #16 2.918 0.131 0.351 -0.219 0.000 3.599 0.028 H71 #20 C1 #1 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H71 #20 S2 #2 3.404 0.034 0.261 -0.226 0.000 3.929 0.044 H71 #20 C3 #3 3.364 -0.018 0.072 -0.091 0.000 3.633 0.027 H71 #20 N4 #4 2.785 0.257 0.551 -0.293 0.000 3.563 0.030 H71 #20 C5 #5 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H71 #20 H12 #18 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H72 #21 C1 #1 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H72 #21 S2 #2 4.405 -0.032 0.010 -0.042 0.000 3.929 0.044 H72 #21 N4 #4 3.324 -0.022 0.071 -0.094 0.000 3.563 0.030 H72 #21 C5 #5 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028 H72 #21 H12 #18 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022 H8 #22 S2 #2 3.540 -0.012 0.164 -0.176 0.000 3.929 0.044 H8 #22 C3 #3 3.215 0.003 0.125 -0.122 0.000 3.633 0.027 H8 #22 C5 #5 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H8 #22 S6 #6 2.993 0.562 1.081 -0.519 0.000 3.929 0.044 H8 #22 C11 #11 3.115 0.089 0.266 -0.177 0.000 3.793 0.025 H8 #22 C14 #14 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025 H8 #22 N15 #15 2.705 0.186 0.464 -0.278 0.000 3.368 0.034 H8 #22 H11 #17 2.282 0.241 0.479 -0.238 0.000 2.970 0.022 H8 #22 H12 #18 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022 H8 #22 H71 #20 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #22 H72 #21 2.409 0.100 0.268 -0.168 0.000 2.970 0.022 H101 #23 S2 #2 4.123 -0.041 0.024 -0.065 0.000 3.929 0.044 H101 #23 C3 #3 3.255 -0.005 0.108 -0.112 0.000 3.633 0.027 H102 #24 S2 #2 2.994 0.560 1.078 -0.518 0.000 3.929 0.044 H102 #24 C3 #3 2.739 0.400 0.742 -0.342 0.000 3.633 0.027 H103 #25 S2 #2 2.983 0.588 1.118 -0.530 0.000 3.929 0.044 H103 #25 C3 #3 2.724 0.430 0.785 -0.355 0.000 3.633 0.027 H13 #26 C11 #11 3.175 -0.023 0.075 -0.099 0.963 3.403 0.031 H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.226 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 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028 H161 #28 N9 #9 3.681 -0.028 0.016 -0.044 0.000 3.489 0.031 H161 #28 C11 #11 2.963 0.215 0.459 -0.244 0.000 3.793 0.025 H161 #28 N13 #13 3.223 0.002 0.126 -0.124 0.000 3.633 0.028 H161 #28 H5 #19 2.776 -0.017 0.051 -0.067 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 0.665 1.116 -0.450 0.000 3.633 0.028 H162 #29 C14 #14 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H162 #29 H13 #26 2.524 -0.007 0.075 -0.082 0.000 2.792 0.021 H163 #30 C5 #5 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H163 #30 S6 #6 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044 H163 #30 C11 #11 2.973 0.205 0.443 -0.239 0.000 3.793 0.025 H163 #30 N13 #13 3.219 0.003 0.127 -0.125 0.000 3.633 0.028 H163 #30 H5 #19 2.785 -0.017 0.048 -0.066 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DARPOB10: (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL 9909908401 MOL halgren O E = -56.3081 G = 9.03E-07 MMFF94S 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) -56.30806 Bond Stretching 2.30440 Angle Bending 9.80523 Out-of-Plane Bending 0.57825 Stretch-Bend -1.47810 Bond Torsion Rotatable Bonds 14.99998 Ring Bonds 0.00000 Total Torsion 14.99998 Nonbonded vdW Repulsion 55.87995 vdW Attraction -37.90210 Net vdW 17.97785 Electrostatic -100.49567 RMS gradient = 2.60E-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 ---------------------------------------------------------------------------------------- P1 #1 SI1 #2 75 19 0 2.235 2.226 0.009 0.009 1.600 P1 #1 C4 #8 75 3 0 1.717 1.710 0.007 0.014 4.191 SI1 #2 C1 #5 19 1 0 1.896 1.830 0.066 0.789 2.866 SI1 #2 C2 #6 19 1 0 1.865 1.830 0.035 0.238 2.866 SI1 #2 C3 #7 19 1 0 1.871 1.830 0.041 0.324 2.866 N1 #3 C4 #8 40 3 0 1.373 1.370 0.003 0.004 6.110 N1 #3 C5 #9 40 1 0 1.457 1.446 0.011 0.039 4.922 N1 #3 C6 #10 40 1 0 1.459 1.446 0.013 0.058 4.922 N2 #4 C4 #8 40 3 0 1.394 1.370 0.024 0.235 6.110 N2 #4 C7 #11 40 1 0 1.468 1.446 0.022 0.167 4.922 N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.288 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 0.001 4.766 C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.001 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 0.001 4.766 C6 #10 H1 #39 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.054 4.258 C7 #11 H71 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #11 H72 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #12 H81 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H82 #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #12 H83 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 C10 #14 1 1 0 1.522 1.508 0.014 0.056 4.258 C9 #13 H91 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #13 H92 #35 1 5 0 1.097 1.093 0.004 0.007 4.766 C10 #14 H101 #36 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H102 #37 1 5 0 1.094 1.093 0.001 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 = 2.3044 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 107.671 91.970 15.701 5.023 1.044 P1 SI1 #2 C1 75 19 1 0 105.891 111.633 -5.742 0.398 0.530 P1 SI1 #2 C2 75 19 1 0 114.417 111.633 2.784 0.088 0.530 P1 SI1 #2 C3 75 19 1 0 111.271 111.633 -0.362 0.002 0.530 C1 SI1 #2 C2 1 19 1 0 107.072 113.339 -6.267 0.554 0.616 C1 SI1 #2 C3 1 19 1 0 107.160 113.339 -6.179 0.538 0.616 C2 SI1 #2 C3 1 19 1 0 110.575 113.339 -2.764 0.105 0.616 C4 N1 #3 C5 3 40 1 0 121.455 118.319 3.136 0.212 1.007 C4 N1 #3 C6 3 40 1 0 119.850 118.319 1.531 0.051 1.007 C5 N1 #3 C6 1 40 1 0 115.900 113.703 2.197 0.111 1.064 C4 N2 #4 C7 3 40 1 0 123.052 118.319 4.733 0.478 1.007 C4 N2 #4 C9 3 40 1 0 122.974 118.319 4.655 0.463 1.007 C7 N2 #4 C9 1 40 1 0 113.847 113.703 0.144 0.000 1.064 SI1 C1 #5 H11 19 1 5 0 110.670 113.195 -2.525 0.064 0.450 SI1 C1 #5 H12 19 1 5 0 110.083 113.195 -3.112 0.098 0.450 SI1 C1 #5 H13 19 1 5 0 110.604 113.195 -2.591 0.067 0.450 H11 C1 #5 H12 5 1 5 0 108.353 108.836 -0.483 0.003 0.516 H11 C1 #5 H13 5 1 5 0 108.693 108.836 -0.143 0.000 0.516 H12 C1 #5 H13 5 1 5 0 108.369 108.836 -0.467 0.002 0.516 SI1 C2 #6 H21 19 1 5 0 111.590 113.195 -1.605 0.026 0.450 SI1 C2 #6 H22 19 1 5 0 111.367 113.195 -1.828 0.033 0.450 SI1 C2 #6 H23 19 1 5 0 110.331 113.195 -2.864 0.083 0.450 H21 C2 #6 H22 5 1 5 0 108.551 108.836 -0.285 0.001 0.516 H21 C2 #6 H23 5 1 5 0 107.118 108.836 -1.718 0.034 0.516 H22 C2 #6 H23 5 1 5 0 107.709 108.836 -1.127 0.014 0.516 SI1 C3 #7 H31 19 1 5 0 111.807 113.195 -1.388 0.019 0.450 SI1 C3 #7 H32 19 1 5 0 110.303 113.195 -2.892 0.084 0.450 SI1 C3 #7 H33 19 1 5 0 110.984 113.195 -2.211 0.049 0.450 H31 C3 #7 H32 5 1 5 0 107.597 108.836 -1.239 0.018 0.516 H31 C3 #7 H33 5 1 5 0 108.169 108.836 -0.667 0.005 0.516 H32 C3 #7 H33 5 1 5 0 107.827 108.836 -1.009 0.012 0.516 P1 C4 #8 N1 75 3 40 0 123.738 122.163 1.575 0.042 0.790 P1 C4 #8 N2 75 3 40 0 120.537 122.163 -1.626 0.046 0.790 N1 C4 #8 N2 40 3 40 0 115.715 117.002 -1.287 0.042 1.146 N1 C5 #9 H51 40 1 5 0 111.678 109.870 1.808 0.051 0.719 N1 C5 #9 H52 40 1 5 0 110.309 109.870 0.439 0.003 0.719 N1 C5 #9 H53 40 1 5 0 110.810 109.870 0.940 0.014 0.719 H51 C5 #9 H52 5 1 5 0 108.130 108.836 -0.706 0.006 0.516 H51 C5 #9 H53 5 1 5 0 107.828 108.836 -1.008 0.012 0.516 H52 C5 #9 H53 5 1 5 0 107.954 108.836 -0.882 0.009 0.516 N1 C6 #10 H61 40 1 5 0 110.855 109.870 0.985 0.015 0.719 N1 C6 #10 H63 40 1 5 0 110.700 109.870 0.830 0.011 0.719 N1 C6 #10 H1 40 1 5 0 111.215 109.870 1.345 0.028 0.719 H61 C6 #10 H63 5 1 5 0 107.575 108.836 -1.261 0.018 0.516 H61 C6 #10 H1 5 1 5 0 108.342 108.836 -0.494 0.003 0.516 H63 C6 #10 H1 5 1 5 0 108.021 108.836 -0.815 0.008 0.516 N2 C7 #11 C8 40 1 1 0 110.256 108.678 1.578 0.061 1.130 N2 C7 #11 H71 40 1 5 0 110.352 109.870 0.482 0.004 0.719 N2 C7 #11 H72 40 1 5 0 112.351 109.870 2.481 0.095 0.719 C8 C7 #11 H71 1 1 5 0 109.287 110.549 -1.262 0.022 0.636 C8 C7 #11 H72 1 1 5 0 109.460 110.549 -1.089 0.017 0.636 H71 C7 #11 H72 5 1 5 0 104.982 108.836 -3.854 0.173 0.516 C7 C8 #12 H81 1 1 5 0 111.167 110.549 0.618 0.005 0.636 C7 C8 #12 H82 1 1 5 0 110.273 110.549 -0.276 0.001 0.636 C7 C8 #12 H83 1 1 5 0 111.290 110.549 0.741 0.008 0.636 H81 C8 #12 H82 5 1 5 0 108.112 108.836 -0.724 0.006 0.516 H81 C8 #12 H83 5 1 5 0 107.736 108.836 -1.100 0.014 0.516 H82 C8 #12 H83 5 1 5 0 108.138 108.836 -0.698 0.006 0.516 N2 C9 #13 C10 40 1 1 0 110.124 108.678 1.446 0.051 1.130 N2 C9 #13 H91 40 1 5 0 112.334 109.870 2.464 0.094 0.719 N2 C9 #13 H92 40 1 5 0 110.508 109.870 0.638 0.006 0.719 C10 C9 #13 H91 1 1 5 0 110.515 110.549 -0.034 0.000 0.636 C10 C9 #13 H92 1 1 5 0 108.412 110.549 -2.137 0.065 0.636 H91 C9 #13 H92 5 1 5 0 104.766 108.836 -4.070 0.193 0.516 C9 C10 #14 H101 1 1 5 0 110.925 110.549 0.376 0.002 0.636 C9 C10 #14 H102 1 1 5 0 110.279 110.549 -0.270 0.001 0.636 C9 C10 #14 H103 1 1 5 0 111.539 110.549 0.990 0.014 0.636 H101 C10 #14 H102 5 1 5 0 108.163 108.836 -0.673 0.005 0.516 H101 C10 #14 H103 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 H102 C10 #14 H103 5 1 5 0 108.080 108.836 -0.756 0.007 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 ------------------------------------------------------------------------------------------------- SI1 P1 #1 C4 19 75 3 0 107.671 15.701 0.009 0.090 0.250 C4 P1 #1 SI1 3 75 19 0 107.671 15.701 0.007 0.067 0.250 P1 SI1 #2 C1 75 19 1 0 105.891 -5.742 0.009 -0.033 0.250 C1 SI1 #2 P1 1 19 75 0 105.891 -5.742 0.066 -0.238 0.250 P1 SI1 #2 C2 75 19 1 0 114.417 2.784 0.009 0.016 0.250 C2 SI1 #2 P1 1 19 75 0 114.417 2.784 0.035 0.061 0.250 P1 SI1 #2 C3 75 19 1 0 111.271 -0.362 0.009 -0.002 0.250 C3 SI1 #2 P1 1 19 75 0 111.271 -0.362 0.041 -0.009 0.250 C1 SI1 #2 C2 1 19 1 0 107.072 -6.267 0.066 -0.312 0.300 C2 SI1 #2 C1 1 19 1 0 107.072 -6.267 0.035 -0.166 0.300 C1 SI1 #2 C3 1 19 1 0 107.160 -6.179 0.066 -0.307 0.300 C3 SI1 #2 C1 1 19 1 0 107.160 -6.179 0.041 -0.192 0.300 C2 SI1 #2 C3 1 19 1 0 110.575 -2.764 0.035 -0.073 0.300 C3 SI1 #2 C2 1 19 1 0 110.575 -2.764 0.041 -0.086 0.300 C4 N1 #3 C5 3 40 1 0 121.455 3.136 0.003 0.007 0.300 C5 N1 #3 C4 1 40 3 0 121.455 3.136 0.011 0.025 0.300 C4 N1 #3 C6 3 40 1 0 119.850 1.531 0.003 0.003 0.300 C6 N1 #3 C4 1 40 3 0 119.850 1.531 0.013 0.015 0.300 C5 N1 #3 C6 1 40 1 0 115.900 2.197 0.011 0.017 0.300 C6 N1 #3 C5 1 40 1 0 115.900 2.197 0.013 0.021 0.300 C4 N2 #4 C7 3 40 1 0 123.052 4.733 0.024 0.084 0.300 C7 N2 #4 C4 1 40 3 0 123.052 4.733 0.022 0.079 0.300 C4 N2 #4 C9 3 40 1 0 122.974 4.655 0.024 0.083 0.300 C9 N2 #4 C4 1 40 3 0 122.974 4.655 0.029 0.103 0.300 C7 N2 #4 C9 1 40 1 0 113.847 0.144 0.022 0.002 0.300 C9 N2 #4 C7 1 40 1 0 113.847 0.144 0.029 0.003 0.300 SI1 C1 #5 H11 19 1 5 0 110.670 -2.525 0.066 -0.147 0.350 H11 C1 #5 SI1 5 1 19 0 110.670 -2.525 0.001 0.000 0.050 SI1 C1 #5 H12 19 1 5 0 110.083 -3.112 0.066 -0.181 0.350 H12 C1 #5 SI1 5 1 19 0 110.083 -3.112 0.001 0.000 0.050 SI1 C1 #5 H13 19 1 5 0 110.604 -2.591 0.066 -0.150 0.350 H13 C1 #5 SI1 5 1 19 0 110.604 -2.591 0.001 0.000 0.050 H11 C1 #5 H12 5 1 5 0 108.353 -0.483 0.001 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.353 -0.483 0.001 0.000 0.115 H11 C1 #5 H13 5 1 5 0 108.693 -0.143 0.001 0.000 0.115 H13 C1 #5 H11 5 1 5 0 108.693 -0.143 0.001 0.000 0.115 H12 C1 #5 H13 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 H13 C1 #5 H12 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 SI1 C2 #6 H21 19 1 5 0 111.590 -1.605 0.035 -0.050 0.350 H21 C2 #6 SI1 5 1 19 0 111.590 -1.605 0.000 0.000 0.050 SI1 C2 #6 H22 19 1 5 0 111.367 -1.828 0.035 -0.057 0.350 H22 C2 #6 SI1 5 1 19 0 111.367 -1.828 0.001 0.000 0.050 SI1 C2 #6 H23 19 1 5 0 110.331 -2.864 0.035 -0.089 0.350 H23 C2 #6 SI1 5 1 19 0 110.331 -2.864 0.002 -0.001 0.050 H21 C2 #6 H22 5 1 5 0 108.551 -0.285 0.000 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.551 -0.285 0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 107.118 -1.718 0.000 0.000 0.115 H23 C2 #6 H21 5 1 5 0 107.118 -1.718 0.002 -0.001 0.115 H22 C2 #6 H23 5 1 5 0 107.709 -1.127 0.001 0.000 0.115 H23 C2 #6 H22 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 SI1 C3 #7 H31 19 1 5 0 111.807 -1.388 0.041 -0.050 0.350 H31 C3 #7 SI1 5 1 19 0 111.807 -1.388 -0.001 0.000 0.050 SI1 C3 #7 H32 19 1 5 0 110.303 -2.892 0.041 -0.105 0.350 H32 C3 #7 SI1 5 1 19 0 110.303 -2.892 0.002 -0.001 0.050 SI1 C3 #7 H33 19 1 5 0 110.984 -2.211 0.041 -0.080 0.350 H33 C3 #7 SI1 5 1 19 0 110.984 -2.211 0.001 0.000 0.050 H31 C3 #7 H32 5 1 5 0 107.597 -1.239 -0.001 0.000 0.115 H32 C3 #7 H31 5 1 5 0 107.597 -1.239 0.002 -0.001 0.115 H31 C3 #7 H33 5 1 5 0 108.169 -0.667 -0.001 0.000 0.115 H33 C3 #7 H31 5 1 5 0 108.169 -0.667 0.001 0.000 0.115 H32 C3 #7 H33 5 1 5 0 107.827 -1.009 0.002 0.000 0.115 H33 C3 #7 H32 5 1 5 0 107.827 -1.009 0.001 0.000 0.115 P1 C4 #8 N1 75 3 40 0 123.738 1.575 0.007 0.013 0.500 N1 C4 #8 P1 40 3 75 0 123.738 1.575 0.003 0.004 0.300 P1 C4 #8 N2 75 3 40 0 120.537 -1.626 0.007 -0.014 0.500 N2 C4 #8 P1 40 3 75 0 120.537 -1.626 0.024 -0.029 0.300 N1 C4 #8 N2 40 3 40 0 115.715 -1.287 0.003 -0.005 0.482 N2 C4 #8 N1 40 3 40 0 115.715 -1.287 0.024 -0.037 0.482 N1 C5 #9 H51 40 1 5 0 111.678 1.808 0.011 0.016 0.335 H51 C5 #9 N1 5 1 40 0 111.678 1.808 0.002 0.000 0.023 N1 C5 #9 H52 40 1 5 0 110.309 0.439 0.011 0.004 0.335 H52 C5 #9 N1 5 1 40 0 110.309 0.439 0.002 0.000 0.023 N1 C5 #9 H53 40 1 5 0 110.810 0.940 0.011 0.008 0.335 H53 C5 #9 N1 5 1 40 0 110.810 0.940 0.002 0.000 0.023 H51 C5 #9 H52 5 1 5 0 108.130 -0.706 0.002 0.000 0.115 H52 C5 #9 H51 5 1 5 0 108.130 -0.706 0.002 0.000 0.115 H51 C5 #9 H53 5 1 5 0 107.828 -1.008 0.002 -0.001 0.115 H53 C5 #9 H51 5 1 5 0 107.828 -1.008 0.002 -0.001 0.115 H52 C5 #9 H53 5 1 5 0 107.954 -0.882 0.002 0.000 0.115 H53 C5 #9 H52 5 1 5 0 107.954 -0.882 0.002 0.000 0.115 N1 C6 #10 H61 40 1 5 0 110.855 0.985 0.013 0.011 0.335 H61 C6 #10 N1 5 1 40 0 110.855 0.985 0.002 0.000 0.023 N1 C6 #10 H63 40 1 5 0 110.700 0.830 0.013 0.009 0.335 H63 C6 #10 N1 5 1 40 0 110.700 0.830 0.002 0.000 0.023 N1 C6 #10 H1 40 1 5 0 111.215 1.345 0.013 0.015 0.335 H1 C6 #10 N1 5 1 40 0 111.215 1.345 0.001 0.000 0.023 H61 C6 #10 H63 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115 H63 C6 #10 H61 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115 H61 C6 #10 H1 5 1 5 0 108.342 -0.494 0.002 0.000 0.115 H1 C6 #10 H61 5 1 5 0 108.342 -0.494 0.001 0.000 0.115 H63 C6 #10 H1 5 1 5 0 108.021 -0.815 0.002 0.000 0.115 H1 C6 #10 H63 5 1 5 0 108.021 -0.815 0.001 0.000 0.115 N2 C7 #11 C8 40 1 1 0 110.256 1.578 0.022 0.026 0.300 C8 C7 #11 N2 1 1 40 0 110.256 1.578 0.013 0.016 0.300 N2 C7 #11 H71 40 1 5 0 110.352 0.482 0.022 0.009 0.335 H71 C7 #11 N2 5 1 40 0 110.352 0.482 0.004 0.000 0.023 N2 C7 #11 H72 40 1 5 0 112.351 2.481 0.022 0.046 0.335 H72 C7 #11 N2 5 1 40 0 112.351 2.481 -0.001 0.000 0.023 C8 C7 #11 H71 1 1 5 0 109.287 -1.262 0.013 -0.010 0.227 H71 C7 #11 C8 5 1 1 0 109.287 -1.262 0.004 -0.001 0.070 C8 C7 #11 H72 1 1 5 0 109.460 -1.089 0.013 -0.008 0.227 H72 C7 #11 C8 5 1 1 0 109.460 -1.089 -0.001 0.000 0.070 H71 C7 #11 H72 5 1 5 0 104.982 -3.854 0.004 -0.005 0.115 H72 C7 #11 H71 5 1 5 0 104.982 -3.854 -0.001 0.001 0.115 C7 C8 #12 H81 1 1 5 0 111.167 0.618 0.013 0.005 0.227 H81 C8 #12 C7 5 1 1 0 111.167 0.618 0.002 0.000 0.070 C7 C8 #12 H82 1 1 5 0 110.273 -0.276 0.013 -0.002 0.227 H82 C8 #12 C7 5 1 1 0 110.273 -0.276 0.001 0.000 0.070 C7 C8 #12 H83 1 1 5 0 111.290 0.741 0.013 0.006 0.227 H83 C8 #12 C7 5 1 1 0 111.290 0.741 0.002 0.000 0.070 H81 C8 #12 H82 5 1 5 0 108.112 -0.724 0.002 0.000 0.115 H82 C8 #12 H81 5 1 5 0 108.112 -0.724 0.001 0.000 0.115 H81 C8 #12 H83 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115 H83 C8 #12 H81 5 1 5 0 107.736 -1.100 0.002 0.000 0.115 H82 C8 #12 H83 5 1 5 0 108.138 -0.698 0.001 0.000 0.115 H83 C8 #12 H82 5 1 5 0 108.138 -0.698 0.002 0.000 0.115 N2 C9 #13 C10 40 1 1 0 110.124 1.446 0.029 0.032 0.300 C10 C9 #13 N2 1 1 40 0 110.124 1.446 0.014 0.015 0.300 N2 C9 #13 H91 40 1 5 0 112.334 2.464 0.029 0.061 0.335 H91 C9 #13 N2 5 1 40 0 112.334 2.464 0.001 0.000 0.023 N2 C9 #13 H92 40 1 5 0 110.508 0.638 0.029 0.016 0.335 H92 C9 #13 N2 5 1 40 0 110.508 0.638 0.004 0.000 0.023 C10 C9 #13 H91 1 1 5 0 110.515 -0.034 0.014 0.000 0.227 H91 C9 #13 C10 5 1 1 0 110.515 -0.034 0.001 0.000 0.070 C10 C9 #13 H92 1 1 5 0 108.412 -2.137 0.014 -0.017 0.227 H92 C9 #13 C10 5 1 1 0 108.412 -2.137 0.004 -0.002 0.070 H91 C9 #13 H92 5 1 5 0 104.766 -4.070 0.001 -0.001 0.115 H92 C9 #13 H91 5 1 5 0 104.766 -4.070 0.004 -0.005 0.115 C9 C10 #14 H101 1 1 5 0 110.925 0.376 0.014 0.003 0.227 H101 C10 #14 C9 5 1 1 0 110.925 0.376 0.002 0.000 0.070 C9 C10 #14 H102 1 1 5 0 110.279 -0.270 0.014 -0.002 0.227 H102 C10 #14 C9 5 1 1 0 110.279 -0.270 0.001 0.000 0.070 C9 C10 #14 H103 1 1 5 0 111.539 0.990 0.014 0.008 0.227 H103 C10 #14 C9 5 1 1 0 111.539 0.990 0.002 0.000 0.070 H101 C10 #14 H102 5 1 5 0 108.163 -0.673 0.002 0.000 0.115 H102 C10 #14 H101 5 1 5 0 108.163 -0.673 0.001 0.000 0.115 H101 C10 #14 H103 5 1 5 0 107.729 -1.107 0.002 -0.001 0.115 H103 C10 #14 H101 5 1 5 0 107.729 -1.107 0.002 0.000 0.115 H102 C10 #14 H103 5 1 5 0 108.080 -0.756 0.001 0.000 0.115 H103 C10 #14 H102 5 1 5 0 108.080 -0.756 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.4781 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 17.008 0.190 0.030 C4 N1 C6 C5 #9 3 40 1 1 -16.719 0.184 0.030 C5 N1 C6 C4 #8 1 40 1 3 16.104 0.171 0.030 C4 N2 C7 C9 #13 3 40 1 1 3.646 0.009 0.030 C4 N2 C9 C7 #11 3 40 1 1 -3.642 0.009 0.030 C7 N2 C9 C4 #8 1 40 1 3 3.341 0.007 0.030 P1 C4 N1 N2 #4 75 3 40 40 -1.054 0.003 0.130 P1 C4 N2 N1 #3 75 3 40 40 1.018 0.003 0.130 N1 C4 N2 P1 #1 40 3 40 75 -0.973 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5783 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -59.074 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H12 75 19 1 5 0 -178.826 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H13 75 19 1 5 0 61.443 0.000 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H21 75 19 1 5 0 80.346 0.039 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -41.135 0.034 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -160.693 0.035 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -69.897 0.010 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H32 75 19 1 5 0 170.418 0.009 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H33 75 19 1 5 0 50.978 0.008 0.000 0.000 0.150 P1 C4 #8 N1 #3 C5 75 3 40 1 0 -87.320 3.891 0.000 3.900 0.000 P1 C4 #8 N1 #3 C6 75 3 40 1 0 112.388 3.334 0.000 3.900 0.000 P1 C4 #8 N2 #4 C7 75 3 40 1 0 146.613 1.181 0.000 3.900 0.000 P1 C4 #8 N2 #4 C9 75 3 40 1 0 -29.040 0.919 0.000 3.900 0.000 SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -2.125 0.026 0.000 19.000 0.000 SI1 P1 #1 C4 #8 N2 19 75 3 40 0 176.650 0.065 0.000 19.000 0.000 N1 C4 #8 N2 #4 C7 40 3 40 1 0 -34.517 1.252 0.000 3.900 0.000 N1 C4 #8 N2 #4 C9 40 3 40 1 0 149.830 0.985 0.000 3.900 0.000 N2 C4 #8 N1 #3 C5 40 3 40 1 0 93.850 3.882 0.000 3.900 0.000 N2 C4 #8 N1 #3 C6 40 3 40 1 0 -66.441 3.277 0.000 3.900 0.000 N2 C7 #11 C8 #12 H81 40 1 1 5 0 -59.571 0.000 0.000 0.000 0.300 N2 C7 #11 C8 #12 H82 40 1 1 5 0 -179.465 0.000 0.000 0.000 0.300 N2 C7 #11 C8 #12 H83 40 1 1 5 0 60.528 0.000 0.000 0.000 0.300 N2 C9 #13 C10 #14 H101 40 1 1 5 0 -58.329 0.001 0.000 0.000 0.300 N2 C9 #13 C10 #14 H102 40 1 1 5 0 -178.135 0.001 0.000 0.000 0.300 N2 C9 #13 C10 #14 H103 40 1 1 5 0 61.764 0.001 0.000 0.000 0.300 C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -162.666 0.000 0.000 0.000 0.000 C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -162.654 0.029 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H22 1 19 1 5 0 75.864 0.024 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -43.693 0.026 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H31 1 19 1 5 0 174.779 0.003 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H32 1 19 1 5 0 55.095 0.002 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -64.345 0.002 0.000 0.000 0.150 C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -44.990 0.000 0.000 0.000 0.000 C2 SI1 #2 C1 #5 H11 1 19 1 5 0 178.444 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H12 1 19 1 5 0 58.691 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -61.040 0.000 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H31 1 19 1 5 0 58.414 0.000 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -61.270 0.000 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H33 1 19 1 5 0 179.290 0.000 0.000 0.000 0.150 C3 SI1 #2 P1 #1 C4 1 19 75 3 0 81.230 0.000 0.000 0.000 0.000 C3 SI1 #2 C1 #5 H11 1 19 1 5 0 59.786 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.966 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.697 0.000 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -46.235 0.019 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -167.716 0.015 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H23 1 19 1 5 0 72.726 0.016 0.000 0.000 0.150 C4 N1 #3 C5 #9 H51 3 40 1 5 0 17.152 0.203 0.000 0.000 0.250 C4 N1 #3 C5 #9 H52 3 40 1 5 0 137.428 0.201 0.000 0.000 0.250 C4 N1 #3 C5 #9 H53 3 40 1 5 0 -103.082 0.204 0.000 0.000 0.250 C4 N1 #3 C6 #10 H61 3 40 1 5 0 -35.273 0.091 0.000 0.000 0.250 C4 N1 #3 C6 #10 H63 3 40 1 5 0 -154.573 0.095 0.000 0.000 0.250 C4 N1 #3 C6 #10 H1 3 40 1 5 0 85.332 0.095 0.000 0.000 0.250 C4 N2 #4 C7 #11 C8 3 40 1 1 0 -84.937 0.092 0.000 0.000 0.250 C4 N2 #4 C7 #11 H71 3 40 1 5 0 154.239 0.097 0.000 0.000 0.250 C4 N2 #4 C7 #11 H72 3 40 1 5 0 37.454 0.077 0.000 0.000 0.250 C4 N2 #4 C9 #13 C10 3 40 1 1 0 -79.340 0.059 0.000 0.000 0.250 C4 N2 #4 C9 #13 H91 3 40 1 5 0 44.304 0.040 0.000 0.000 0.250 C4 N2 #4 C9 #13 H92 3 40 1 5 0 160.910 0.057 0.000 0.000 0.250 C5 N1 #3 C6 #10 H61 1 40 1 5 0 163.378 0.044 0.000 0.000 0.250 C5 N1 #3 C6 #10 H63 1 40 1 5 0 44.078 0.041 0.000 0.000 0.250 C5 N1 #3 C6 #10 H1 1 40 1 5 0 -76.017 0.041 0.000 0.000 0.250 C6 N1 #3 C5 #9 H51 1 40 1 5 0 178.177 0.001 0.000 0.000 0.250 C6 N1 #3 C5 #9 H52 1 40 1 5 0 -61.548 0.000 0.000 0.000 0.250 C6 N1 #3 C5 #9 H53 1 40 1 5 0 57.943 0.001 0.000 0.000 0.250 C7 N2 #4 C9 #13 C10 1 40 1 1 0 104.643 0.212 0.000 0.000 0.250 C7 N2 #4 C9 #13 H91 1 40 1 5 0 -131.713 0.227 0.000 0.000 0.250 C7 N2 #4 C9 #13 H92 1 40 1 5 0 -15.107 0.213 0.000 0.000 0.250 C8 C7 #11 N2 #4 C9 1 1 40 1 0 91.077 0.132 0.000 0.000 0.250 C9 N2 #4 C7 #11 H71 1 40 1 5 0 -29.747 0.127 0.000 0.000 0.250 C9 N2 #4 C7 #11 H72 1 40 1 5 0 -146.533 0.148 0.000 0.000 0.250 H71 C7 #11 C8 #12 H81 5 1 1 5 0 61.888 -0.869 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H82 5 1 1 5 0 -58.006 -0.779 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H83 5 1 1 5 0 -178.013 -0.001 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H81 5 1 1 5 0 176.353 -0.002 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H82 5 1 1 5 0 56.458 -0.740 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H83 5 1 1 5 0 -63.548 -0.903 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H101 5 1 1 5 0 176.974 -0.002 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H102 5 1 1 5 0 57.169 -0.758 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H103 5 1 1 5 0 -62.932 -0.891 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H101 5 1 1 5 0 62.683 -0.885 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H102 5 1 1 5 0 -57.123 -0.757 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H103 5 1 1 5 0 -177.223 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.518 17.978 55.880 -37.902 -100.496 15.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 SI1 #2 3.309 2.012 3.526 -1.514 -34.508 4.477 0.107 N2 #4 SI1 #2 4.551 -0.106 0.087 -0.192 -25.195 4.477 0.107 C2 #6 N1 #3 3.310 0.127 0.543 -0.416 6.271 3.914 0.070 C3 #7 N1 #3 3.930 -0.070 0.066 -0.136 5.294 3.914 0.070 C4 #8 C2 #6 3.751 -0.059 0.135 -0.193 -1.832 3.961 0.068 C4 #8 C3 #7 4.080 -0.065 0.046 -0.112 -1.686 3.961 0.068 C5 #9 P1 #1 3.598 0.441 1.280 -0.839 -15.030 4.393 0.115 C5 #9 SI1 #2 3.784 0.213 0.864 -0.651 18.877 4.490 0.107 C5 #9 N2 #4 3.290 0.149 0.581 -0.432 -21.692 3.914 0.070 C5 #9 C2 #6 3.914 -0.068 0.073 -0.141 -2.489 3.938 0.068 C5 #9 C3 #7 3.677 -0.051 0.161 -0.212 -2.647 3.938 0.068 C6 #10 P1 #1 3.786 0.110 0.714 -0.604 -14.292 4.393 0.115 C6 #10 SI1 #2 4.160 -0.073 0.279 -0.352 17.190 4.490 0.107 C6 #10 N2 #4 3.036 0.680 1.405 -0.725 -23.477 3.914 0.070 C6 #10 C2 #6 3.498 0.002 0.295 -0.293 -2.781 3.938 0.068 C7 #11 P1 #1 4.018 -0.060 0.350 -0.410 -13.477 4.393 0.115 C7 #11 N1 #3 2.885 1.361 2.368 -1.006 -24.690 3.914 0.070 C7 #11 C5 #9 3.356 0.097 0.481 -0.384 13.282 3.938 0.068 C7 #11 C6 #10 3.416 0.049 0.391 -0.342 13.051 3.938 0.068 C8 #12 P1 #1 4.447 -0.114 0.098 -0.212 0.000 4.393 0.115 C8 #12 N1 #3 3.723 -0.062 0.132 -0.194 0.000 3.914 0.070 C8 #12 C4 #8 3.271 0.220 0.690 -0.470 0.000 3.961 0.068 C8 #12 C5 #9 3.718 -0.057 0.140 -0.197 0.000 3.938 0.068 C9 #13 P1 #1 3.152 3.074 5.033 -1.959 -17.121 4.393 0.115 C9 #13 SI1 #2 5.267 -0.062 0.013 -0.075 13.612 4.490 0.107 C9 #13 N1 #3 3.675 -0.056 0.155 -0.211 -19.450 3.914 0.070 C9 #13 C6 #10 4.176 -0.061 0.032 -0.092 10.705 3.938 0.068 C9 #13 C8 #12 3.263 0.204 0.664 -0.460 0.000 3.938 0.068 C10 #14 P1 #1 3.820 0.073 0.643 -0.570 0.000 4.393 0.115 C10 #14 N1 #3 4.138 -0.063 0.034 -0.097 0.000 3.914 0.070 C10 #14 C4 #8 3.224 0.294 0.811 -0.516 0.000 3.961 0.068 C10 #14 C6 #10 4.146 -0.062 0.035 -0.097 0.000 3.938 0.068 C10 #14 C7 #11 3.396 0.063 0.418 -0.355 0.000 3.938 0.068 C10 #14 C8 #12 4.542 -0.043 0.010 -0.053 0.000 3.938 0.068 H11 #15 P1 #1 3.433 0.135 0.399 -0.265 0.000 4.182 0.037 H11 #15 C3 #7 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H12 #16 P1 #1 4.291 -0.036 0.026 -0.062 0.000 4.182 0.037 H12 #16 C2 #6 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H12 #16 C3 #7 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H13 #17 P1 #1 3.455 0.118 0.372 -0.254 0.000 4.182 0.037 H13 #17 C2 #6 3.234 -0.006 0.106 -0.113 0.000 3.599 0.028 H21 #18 P1 #1 3.829 -0.020 0.111 -0.130 0.000 4.182 0.037 H21 #18 N1 #3 2.855 0.172 0.423 -0.251 0.000 3.563 0.030 H21 #18 C3 #7 3.193 0.002 0.124 -0.122 0.000 3.599 0.028 H21 #18 C4 #8 3.674 -0.027 0.024 -0.051 0.000 3.633 0.027 H21 #18 C5 #9 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H21 #18 C6 #10 2.926 0.125 0.340 -0.215 0.000 3.599 0.028 H22 #19 P1 #1 3.495 0.090 0.325 -0.235 0.000 4.182 0.037 H22 #19 N1 #3 3.413 -0.027 0.051 -0.079 0.000 3.563 0.030 H22 #19 C1 #5 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H22 #19 C4 #8 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027 H22 #19 C6 #10 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028 H23 #20 P1 #1 4.380 -0.034 0.020 -0.054 0.000 4.182 0.037 H23 #20 C1 #5 3.082 0.034 0.188 -0.154 0.000 3.599 0.028 H23 #20 C3 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H23 #20 H12 #16 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022 H31 #21 P1 #1 3.667 0.014 0.186 -0.172 0.000 4.182 0.037 H31 #21 N1 #3 3.455 -0.029 0.044 -0.073 0.000 3.563 0.030 H31 #21 C2 #6 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H31 #21 C4 #8 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H31 #21 C5 #9 2.860 0.187 0.436 -0.249 0.000 3.599 0.028 H31 #21 H21 #18 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 H32 #22 P1 #1 4.357 -0.034 0.022 -0.056 0.000 4.182 0.037 H32 #22 C1 #5 3.179 0.005 0.131 -0.126 0.000 3.599 0.028 H32 #22 C2 #6 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H32 #22 H12 #16 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H33 #23 P1 #1 3.486 0.096 0.335 -0.239 0.000 4.182 0.037 H33 #23 C1 #5 3.270 -0.012 0.093 -0.105 0.000 3.599 0.028 H33 #23 H11 #15 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H51 #24 P1 #1 3.387 0.175 0.463 -0.288 0.000 4.182 0.037 H51 #24 SI1 #2 3.677 0.040 0.222 -0.182 0.000 4.290 0.033 H51 #24 N2 #4 3.414 -0.027 0.051 -0.079 0.000 3.563 0.030 H51 #24 C3 #7 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H51 #24 C4 #8 2.602 0.751 1.225 -0.474 0.000 3.633 0.027 H51 #24 C6 #10 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028 H51 #24 C7 #11 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H51 #24 C8 #12 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H51 #24 H31 #21 2.431 0.083 0.242 -0.158 0.000 2.970 0.022 H52 #25 P1 #1 4.147 -0.037 0.041 -0.077 0.000 4.182 0.037 H52 #25 SI1 #2 3.715 0.026 0.197 -0.170 0.000 4.290 0.033 H52 #25 C2 #6 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028 H52 #25 C3 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H52 #25 C4 #8 3.273 -0.007 0.101 -0.108 0.000 3.633 0.027 H52 #25 C6 #10 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H52 #25 H21 #18 2.661 -0.004 0.085 -0.088 0.000 2.970 0.022 H52 #25 H31 #21 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H53 #26 P1 #1 4.467 -0.032 0.016 -0.048 0.000 4.182 0.037 H53 #26 N2 #4 3.504 -0.030 0.037 -0.066 0.000 3.563 0.030 H53 #26 C4 #8 3.086 0.044 0.202 -0.159 0.000 3.633 0.027 H53 #26 C6 #10 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H53 #26 C7 #11 3.098 0.028 0.177 -0.149 0.000 3.599 0.028 H53 #26 C8 #12 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H61 #27 P1 #1 3.669 0.013 0.185 -0.172 0.000 4.182 0.037 H61 #27 SI1 #2 4.107 -0.031 0.058 -0.089 0.000 4.290 0.033 H61 #27 N2 #4 3.172 -0.001 0.126 -0.127 0.000 3.563 0.030 H61 #27 C2 #6 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H61 #27 C4 #8 2.625 0.681 1.130 -0.449 0.000 3.633 0.027 H61 #27 C5 #9 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028 H61 #27 C7 #11 3.869 -0.024 0.011 -0.035 0.000 3.599 0.028 H61 #27 C10 #14 3.611 -0.028 0.027 -0.055 0.000 3.599 0.028 H61 #27 H21 #18 3.047 -0.021 0.016 -0.036 0.000 2.970 0.022 H61 #27 H22 #19 2.790 -0.017 0.047 -0.065 0.000 2.970 0.022 H63 #28 P1 #1 4.472 -0.032 0.015 -0.047 0.000 4.182 0.037 H63 #28 SI1 #2 4.313 -0.033 0.031 -0.064 0.000 4.290 0.033 H63 #28 C2 #6 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H63 #28 C4 #8 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027 H63 #28 C5 #9 2.646 0.564 0.976 -0.411 0.000 3.599 0.028 H63 #28 H21 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H63 #28 H52 #25 2.488 0.050 0.187 -0.137 0.000 2.970 0.022 H63 #28 H53 #26 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022 H71 #29 N1 #3 3.783 -0.026 0.014 -0.040 0.000 3.563 0.030 H71 #29 C4 #8 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027 H71 #29 C9 #13 2.540 0.907 1.439 -0.533 0.000 3.599 0.028 H71 #29 C10 #14 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028 H72 #30 P1 #1 4.413 -0.033 0.018 -0.052 0.000 4.182 0.037 H72 #30 N1 #3 2.549 0.825 1.342 -0.518 0.000 3.563 0.030 H72 #30 C4 #8 2.739 0.400 0.742 -0.342 0.000 3.633 0.027 H72 #30 C5 #9 2.818 0.237 0.512 -0.275 0.000 3.599 0.028 H72 #30 C6 #10 2.845 0.204 0.462 -0.258 0.000 3.599 0.028 H72 #30 C9 #13 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 H72 #30 H53 #26 2.319 0.190 0.405 -0.215 0.000 2.970 0.022 H81 #31 P1 #1 4.537 -0.030 0.013 -0.043 0.000 4.182 0.037 H81 #31 N2 #4 2.720 0.365 0.707 -0.342 0.000 3.563 0.030 H81 #31 C4 #8 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027 H81 #31 C9 #13 3.043 0.051 0.218 -0.167 0.000 3.599 0.028 H81 #31 H71 #29 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H81 #31 H72 #30 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #32 N2 #4 3.403 -0.027 0.053 -0.080 0.000 3.563 0.030 H82 #32 H71 #29 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H82 #32 H72 #30 2.465 0.063 0.208 -0.145 0.000 2.970 0.022 H83 #33 P1 #1 4.080 -0.036 0.050 -0.086 0.000 4.182 0.037 H83 #33 N1 #3 3.412 -0.027 0.052 -0.079 0.000 3.563 0.030 H83 #33 N2 #4 2.729 0.348 0.683 -0.335 0.000 3.563 0.030 H83 #33 C4 #8 3.073 0.050 0.213 -0.163 0.000 3.633 0.027 H83 #33 C5 #9 3.106 0.025 0.172 -0.146 0.000 3.599 0.028 H83 #33 C9 #13 3.755 -0.026 0.016 -0.042 0.000 3.599 0.028 H83 #33 H51 #24 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H83 #33 H53 #26 2.954 -0.022 0.023 -0.045 0.000 2.970 0.022 H83 #33 H71 #29 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H83 #33 H72 #30 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H91 #34 P1 #1 2.774 2.241 3.273 -1.032 0.000 4.182 0.037 H91 #34 C4 #8 2.778 0.329 0.641 -0.312 0.000 3.633 0.027 H91 #34 C7 #11 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H91 #34 C8 #12 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H92 #35 P1 #1 4.119 -0.037 0.044 -0.081 0.000 4.182 0.037 H92 #35 C4 #8 3.399 -0.021 0.064 -0.085 0.000 3.633 0.027 H92 #35 C7 #11 2.493 1.111 1.712 -0.601 0.000 3.599 0.028 H92 #35 C8 #12 3.043 0.051 0.218 -0.167 0.000 3.599 0.028 H92 #35 H71 #29 2.222 0.347 0.629 -0.282 0.000 2.970 0.022 H92 #35 H81 #31 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H101 #36 P1 #1 4.551 -0.030 0.012 -0.042 0.000 4.182 0.037 H101 #36 N2 #4 2.709 0.386 0.738 -0.351 0.000 3.563 0.030 H101 #36 C4 #8 3.591 -0.027 0.032 -0.059 0.000 3.633 0.027 H101 #36 C7 #11 3.242 -0.008 0.103 -0.111 0.000 3.599 0.028 H101 #36 H71 #29 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022 H101 #36 H91 #34 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H101 #36 H92 #35 2.502 0.044 0.175 -0.132 0.000 2.970 0.022 H102 #37 P1 #1 4.547 -0.030 0.012 -0.042 0.000 4.182 0.037 H102 #37 N2 #4 3.408 -0.027 0.052 -0.079 0.000 3.563 0.030 H102 #37 H91 #34 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H102 #37 H92 #35 2.456 0.068 0.216 -0.149 0.000 2.970 0.022 H103 #38 P1 #1 3.377 0.184 0.478 -0.294 0.000 4.182 0.037 H103 #38 N1 #3 3.844 -0.025 0.011 -0.036 0.000 3.563 0.030 H103 #38 N2 #4 2.744 0.321 0.644 -0.323 0.000 3.563 0.030 H103 #38 C4 #8 3.019 0.077 0.260 -0.183 0.000 3.633 0.027 H103 #38 C6 #10 3.763 -0.026 0.016 -0.042 0.000 3.599 0.028 H103 #38 H61 #27 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H103 #38 H91 #34 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H103 #38 H92 #35 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H1 #39 P1 #1 4.513 -0.031 0.014 -0.044 0.000 4.182 0.037 H1 #39 N2 #4 3.056 0.034 0.196 -0.161 0.000 3.563 0.030 H1 #39 C4 #8 2.950 0.125 0.337 -0.212 0.000 3.633 0.027 H1 #39 C5 #9 2.884 0.162 0.399 -0.236 0.000 3.599 0.028 H1 #39 C7 #11 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H1 #39 H53 #26 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H1 #39 H72 #30 2.268 0.263 0.510 -0.247 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DARXID : 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE 9909908401 MOL halgren O E = 70.4469 G = 4.25E-07 MMFF94S 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) 70.44689 Bond Stretching 3.00718 Angle Bending 18.17012 Out-of-Plane Bending 2.71017 Stretch-Bend 0.28650 Bond Torsion Rotatable Bonds 7.50343 Ring Bonds 4.48458 Total Torsion 11.98801 Nonbonded vdW Repulsion 54.85416 vdW Attraction -29.25740 Net vdW 25.59676 Electrostatic 8.68815 RMS gradient = 2.80E-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 1.671 1.665 0.006 0.012 4.735 N1 #2 N2 #3 10 40 0 1.420 1.382 0.038 0.363 3.841 N1 #2 C1 #4 10 3 0 1.410 1.369 0.041 0.638 5.829 N1 #2 C11 #9 10 37 0 1.419 1.395 0.024 0.209 5.482 N2 #3 C3 #6 40 2 0 1.389 1.370 0.019 0.155 6.110 N2 #3 C5 #8 40 1 0 1.462 1.446 0.016 0.084 4.922 C1 #4 C2 #5 3 2 1 1.491 1.468 0.023 0.161 4.565 C2 #5 C3 #6 2 2 0 1.339 1.333 0.006 0.024 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 1.491 1.482 0.009 0.025 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 1.095 1.093 0.002 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 1.093 1.093 0.000 0.000 4.766 C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.345 5.573 C11 #9 C61 #14 37 37 0 1.399 1.374 0.025 0.246 5.573 C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.216 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 1.391 1.374 0.017 0.119 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 0.130 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 0.241 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 = 3.0072 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 108.075 113.680 -5.605 0.870 1.216 N2 N1 #2 C11 40 10 37 0 121.173 112.412 8.761 1.946 1.232 C1 N1 #2 C11 3 10 37 0 128.904 118.596 10.308 2.211 1.023 N1 N2 #3 C3 10 40 2 0 107.135 117.260 -10.125 2.748 1.142 N1 N2 #3 C5 10 40 1 0 118.261 111.320 6.941 1.238 1.232 C3 N2 #3 C5 2 40 1 0 121.982 118.873 3.109 0.207 0.998 S1 C1 #4 N1 16 3 10 0 130.830 123.150 7.680 1.230 1.005 S1 C1 #4 C2 16 3 2 1 122.945 124.850 -1.905 0.071 0.881 N1 C1 #4 C2 10 3 2 1 106.099 111.721 -5.622 0.750 1.042 C1 C2 #5 C3 3 2 2 1 106.361 111.297 -4.936 0.301 0.545 C1 C2 #5 H2 3 2 5 1 125.000 117.291 7.709 0.600 0.487 C3 C2 #5 H2 2 2 5 0 128.638 121.004 7.634 0.647 0.535 N2 C3 #6 C2 40 2 2 0 112.269 126.830 -14.561 3.958 0.773 N2 C3 #6 C4 40 2 1 0 122.387 118.515 3.872 0.314 0.982 C2 C3 #6 C4 2 2 1 0 125.318 122.141 3.177 0.145 0.672 C3 C4 #7 H14 2 1 5 0 110.388 110.292 0.096 0.000 0.632 C3 C4 #7 H24 2 1 5 0 110.792 110.292 0.500 0.003 0.632 C3 C4 #7 H34 2 1 5 0 111.496 110.292 1.204 0.020 0.632 H14 C4 #7 H24 5 1 5 0 108.591 108.836 -0.245 0.001 0.516 H14 C4 #7 H34 5 1 5 0 107.718 108.836 -1.118 0.014 0.516 H24 C4 #7 H34 5 1 5 0 107.735 108.836 -1.101 0.014 0.516 N2 C5 #8 H15 40 1 5 0 110.364 109.870 0.494 0.004 0.719 N2 C5 #8 H25 40 1 5 0 112.976 109.870 3.106 0.149 0.719 N2 C5 #8 H35 40 1 5 0 110.290 109.870 0.420 0.003 0.719 H15 C5 #8 H25 5 1 5 0 106.821 108.836 -2.015 0.047 0.516 H15 C5 #8 H35 5 1 5 0 108.366 108.836 -0.470 0.003 0.516 H25 C5 #8 H35 5 1 5 0 107.851 108.836 -0.985 0.011 0.516 N1 C11 #9 C21 10 37 37 0 120.279 117.918 2.361 0.123 1.025 N1 C11 #9 C61 10 37 37 0 121.621 117.918 3.703 0.300 1.025 C21 C11 #9 C61 37 37 37 0 118.100 119.977 -1.877 0.052 0.669 C11 C21 #10 C31 37 37 37 0 121.126 119.977 1.149 0.019 0.669 C11 C21 #10 H21 37 37 5 0 120.160 120.571 -0.411 0.002 0.563 C31 C21 #10 H21 37 37 5 0 118.676 120.571 -1.895 0.045 0.563 C21 C31 #11 C41 37 37 37 0 119.944 119.977 -0.033 0.000 0.669 C21 C31 #11 H31 37 37 5 0 119.947 120.571 -0.624 0.005 0.563 C41 C31 #11 H31 37 37 5 0 120.107 120.571 -0.464 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 0 120.181 120.571 -0.390 0.002 0.563 C51 C41 #12 H41 37 37 5 0 120.093 120.571 -0.478 0.003 0.563 C41 C51 #13 C61 37 37 37 0 120.203 119.977 0.226 0.001 0.669 C41 C51 #13 H51 37 37 5 0 120.057 120.571 -0.514 0.003 0.563 C61 C51 #13 H51 37 37 5 0 119.739 120.571 -0.832 0.009 0.563 C11 C61 #14 C51 37 37 37 0 120.901 119.977 0.924 0.012 0.669 C11 C61 #14 H61 37 37 5 0 121.038 120.571 0.467 0.003 0.563 C51 C61 #14 H61 37 37 5 0 118.018 120.571 -2.553 0.082 0.563 TOTAL ANGLE STRAIN ENERGY = 18.1701 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 ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 40 10 3 0 108.075 -5.605 0.038 -0.159 0.300 C1 N1 #2 N2 3 10 40 0 108.075 -5.605 0.041 -0.171 0.300 N2 N1 #2 C11 40 10 37 0 121.173 8.761 0.038 0.248 0.300 C11 N1 #2 N2 37 10 40 0 121.173 8.761 0.024 0.155 0.300 C1 N1 #2 C11 3 10 37 0 128.904 10.308 0.041 0.315 0.300 C11 N1 #2 C1 37 10 3 0 128.904 10.308 0.024 0.183 0.300 N1 N2 #3 C3 10 40 2 0 107.135 -10.125 0.038 -0.287 0.300 C3 N2 #3 N1 2 40 10 0 107.135 -10.125 0.019 -0.146 0.300 N1 N2 #3 C5 10 40 1 0 118.261 6.941 0.038 0.197 0.300 C5 N2 #3 N1 1 40 10 0 118.261 6.941 0.016 0.082 0.300 C3 N2 #3 C5 2 40 1 0 121.982 3.109 0.019 0.045 0.300 C5 N2 #3 C3 1 40 2 0 121.982 3.109 0.016 0.037 0.300 S1 C1 #4 N1 16 3 10 0 130.830 7.680 0.006 0.057 0.500 N1 C1 #4 S1 10 3 16 0 130.830 7.680 0.041 0.235 0.300 S1 C1 #4 C2 16 3 2 1 122.945 -1.905 0.006 -0.014 0.500 C2 C1 #4 S1 2 3 16 1 122.945 -1.905 0.023 -0.032 0.300 N1 C1 #4 C2 10 3 2 1 106.099 -5.622 0.041 -0.344 0.600 C2 C1 #4 N1 2 3 10 1 106.099 -5.622 0.023 -0.095 0.298 C1 C2 #5 C3 3 2 2 2 106.361 -4.936 0.023 -0.031 0.112 C3 C2 #5 C1 2 2 3 2 106.361 -4.936 0.006 -0.011 0.155 C1 C2 #5 H2 3 2 5 1 125.000 7.709 0.023 0.116 0.264 H2 C2 #5 C1 5 2 3 1 125.000 7.709 -0.007 -0.022 0.156 C3 C2 #5 H2 2 2 5 0 128.638 7.634 0.006 0.024 0.207 H2 C2 #5 C3 5 2 2 0 128.638 7.634 -0.007 -0.022 0.157 N2 C3 #6 C2 40 2 2 0 112.269 -14.561 0.019 -0.273 0.390 C2 C3 #6 N2 2 2 40 0 112.269 -14.561 0.006 -0.063 0.289 N2 C3 #6 C4 40 2 1 0 122.387 3.872 0.019 0.056 0.300 C4 C3 #6 N2 1 2 40 0 122.387 3.872 0.009 0.026 0.300 C2 C3 #6 C4 2 2 1 0 125.318 3.177 0.006 0.010 0.207 C4 C3 #6 C2 1 2 2 0 125.318 3.177 0.009 0.014 0.203 C3 C4 #7 H14 2 1 5 0 110.388 0.096 0.009 0.000 0.234 H14 C4 #7 C3 5 1 2 0 110.388 0.096 0.002 0.000 0.088 C3 C4 #7 H24 2 1 5 0 110.792 0.500 0.009 0.003 0.234 H24 C4 #7 C3 5 1 2 0 110.792 0.500 0.002 0.000 0.088 C3 C4 #7 H34 2 1 5 0 111.496 1.204 0.009 0.006 0.234 H34 C4 #7 C3 5 1 2 0 111.496 1.204 0.002 0.001 0.088 H14 C4 #7 H24 5 1 5 0 108.591 -0.245 0.002 0.000 0.115 H24 C4 #7 H14 5 1 5 0 108.591 -0.245 0.002 0.000 0.115 H14 C4 #7 H34 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115 H34 C4 #7 H14 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115 H24 C4 #7 H34 5 1 5 0 107.735 -1.101 0.002 0.000 0.115 H34 C4 #7 H24 5 1 5 0 107.735 -1.101 0.002 -0.001 0.115 N2 C5 #8 H15 40 1 5 0 110.364 0.494 0.016 0.006 0.335 H15 C5 #8 N2 5 1 40 0 110.364 0.494 0.002 0.000 0.023 N2 C5 #8 H25 40 1 5 0 112.976 3.106 0.016 0.041 0.335 H25 C5 #8 N2 5 1 40 0 112.976 3.106 0.000 0.000 0.023 N2 C5 #8 H35 40 1 5 0 110.290 0.420 0.016 0.006 0.335 H35 C5 #8 N2 5 1 40 0 110.290 0.420 0.003 0.000 0.023 H15 C5 #8 H25 5 1 5 0 106.821 -2.015 0.002 -0.001 0.115 H25 C5 #8 H15 5 1 5 0 106.821 -2.015 0.000 0.000 0.115 H15 C5 #8 H35 5 1 5 0 108.366 -0.470 0.002 0.000 0.115 H35 C5 #8 H15 5 1 5 0 108.366 -0.470 0.003 0.000 0.115 H25 C5 #8 H35 5 1 5 0 107.851 -0.985 0.000 0.000 0.115 H35 C5 #8 H25 5 1 5 0 107.851 -0.985 0.003 -0.001 0.115 N1 C11 #9 C21 10 37 37 0 120.279 2.361 0.024 0.042 0.300 C21 C11 #9 N1 37 37 10 0 120.279 2.361 0.030 0.054 0.300 N1 C11 #9 C61 10 37 37 0 121.621 3.703 0.024 0.066 0.300 C61 C11 #9 N1 37 37 10 0 121.621 3.703 0.025 0.071 0.300 C21 C11 #9 C61 37 37 37 0 118.100 -1.877 0.030 0.059 -0.411 C61 C11 #9 C21 37 37 37 0 118.100 -1.877 0.025 0.049 -0.411 C11 C21 #10 C31 37 37 37 0 121.126 1.149 0.030 -0.036 -0.411 C31 C21 #10 C11 37 37 37 0 121.126 1.149 0.024 -0.028 -0.411 C11 C21 #10 H21 37 37 5 0 120.160 -0.411 0.030 -0.008 0.250 H21 C21 #10 C11 5 37 37 0 120.160 -0.411 0.003 -0.001 0.279 C31 C21 #10 H21 37 37 5 0 118.676 -1.895 0.024 -0.028 0.250 H21 C21 #10 C31 5 37 37 0 118.676 -1.895 0.003 -0.004 0.279 C21 C31 #11 C41 37 37 37 0 119.944 -0.033 0.024 0.001 -0.411 C41 C31 #11 C21 37 37 37 0 119.944 -0.033 0.017 0.001 -0.411 C21 C31 #11 H31 37 37 5 0 119.947 -0.624 0.024 -0.009 0.250 H31 C31 #11 C21 5 37 37 0 119.947 -0.624 0.003 -0.001 0.279 C41 C31 #11 H31 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250 H31 C31 #11 C41 5 37 37 0 120.107 -0.464 0.003 -0.001 0.279 C31 C41 #12 C51 37 37 37 0 119.726 -0.251 0.017 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 0 120.181 -0.390 0.017 -0.004 0.250 H41 C41 #12 C31 5 37 37 0 120.181 -0.390 0.003 -0.001 0.279 C51 C41 #12 H41 37 37 5 0 120.093 -0.478 0.018 -0.005 0.250 H41 C41 #12 C51 5 37 37 0 120.093 -0.478 0.003 -0.001 0.279 C41 C51 #13 C61 37 37 37 0 120.203 0.226 0.018 -0.004 -0.411 C61 C51 #13 C41 37 37 37 0 120.203 0.226 0.025 -0.006 -0.411 C41 C51 #13 H51 37 37 5 0 120.057 -0.514 0.018 -0.006 0.250 H51 C51 #13 C41 5 37 37 0 120.057 -0.514 0.003 -0.001 0.279 C61 C51 #13 H51 37 37 5 0 119.739 -0.832 0.025 -0.013 0.250 H51 C51 #13 C61 5 37 37 0 119.739 -0.832 0.003 -0.002 0.279 C11 C61 #14 C51 37 37 37 0 120.901 0.924 0.025 -0.024 -0.411 C51 C61 #14 C11 37 37 37 0 120.901 0.924 0.025 -0.024 -0.411 C11 C61 #14 H61 37 37 5 0 121.038 0.467 0.025 0.007 0.250 H61 C61 #14 C11 5 37 37 0 121.038 0.467 0.002 0.001 0.279 C51 C61 #14 H61 37 37 5 0 118.018 -2.553 0.025 -0.040 0.250 H61 C61 #14 C51 5 37 37 0 118.018 -2.553 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2865 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 12.096 0.048 0.015 N2 N1 C11 C1 #4 40 10 37 3 -13.463 0.060 0.015 C1 N1 C11 N2 #3 3 10 37 40 14.832 0.072 0.015 N1 N2 C3 C5 #8 10 40 2 1 32.296 0.686 0.030 N1 N2 C5 C3 #6 10 40 1 2 -35.428 0.825 0.030 C3 N2 C5 N1 #2 2 40 1 10 37.009 0.901 0.030 S1 C1 N1 C2 #5 16 3 10 2 3.910 0.044 0.130 S1 C1 C2 N1 #2 16 3 2 10 -3.525 0.035 0.130 N1 C1 C2 S1 #1 10 3 2 16 3.079 0.027 0.130 C1 C2 C3 H2 #15 3 2 2 5 0.248 0.000 0.012 C1 C2 H2 C3 #6 3 2 5 2 -0.290 0.000 0.012 C3 C2 H2 C1 #4 2 2 5 3 0.305 0.000 0.012 N2 C3 C2 C4 #7 40 2 2 1 1.489 0.001 0.020 N2 C3 C4 C2 #5 40 2 1 2 -1.631 0.001 0.020 C2 C3 C4 N2 #3 2 2 1 40 1.688 0.001 0.020 N1 C11 C21 C61 #14 10 37 37 37 0.161 0.000 0.035 N1 C11 C61 C21 #10 10 37 37 37 -0.164 0.000 0.035 C21 C11 C61 N1 #2 37 37 37 10 0.158 0.000 0.035 C11 C21 C31 H21 #22 37 37 37 5 1.962 0.001 0.015 C11 C21 H21 C31 #11 37 37 5 37 -1.943 0.001 0.015 C31 C21 H21 C11 #9 37 37 5 37 1.914 0.001 0.015 C21 C31 C41 H31 #23 37 37 37 5 0.548 0.000 0.015 C21 C31 H31 C41 #12 37 37 5 37 -0.548 0.000 0.015 C41 C31 H31 C21 #10 37 37 5 37 0.548 0.000 0.015 C31 C41 C51 H41 #24 37 37 37 5 0.138 0.000 0.015 C31 C41 H41 C51 #13 37 37 5 37 -0.139 0.000 0.015 C51 C41 H41 C31 #11 37 37 5 37 0.138 0.000 0.015 C41 C51 C61 H51 #25 37 37 37 5 -0.175 0.000 0.015 C41 C51 H51 C61 #14 37 37 5 37 0.175 0.000 0.015 C61 C51 H51 C41 #12 37 37 5 37 -0.175 0.000 0.015 C11 C61 C51 H61 #26 37 37 37 5 2.112 0.001 0.015 C11 C61 H61 C51 #13 37 37 5 37 -2.115 0.001 0.015 C51 C61 H61 C11 #9 37 37 5 37 2.053 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.7102 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -177.911 0.008 0.000 6.000 0.000 S1 C1 #4 N1 #2 C11 16 3 10 37 0 -13.531 0.328 0.000 6.000 0.000 S1 C1 #4 C2 #5 C3 16 3 2 2 1 177.041 0.007 0.000 2.500 0.000 S1 C1 #4 C2 #5 H2 16 3 2 5 1 -2.656 0.005 0.000 2.500 0.000 N1 N2 #3 C3 #6 C2 10 40 2 2 0 -2.144 0.005 0.000 3.700 0.000 N1 N2 #3 C3 #6 C4 10 40 2 1 0 179.619 0.000 0.000 3.700 0.000 N1 N2 #3 C5 #8 H15 10 40 1 5 0 -166.382 0.030 0.000 0.000 0.250 N1 N2 #3 C5 #8 H25 10 40 1 5 0 -46.867 0.028 0.000 0.000 0.250 N1 N2 #3 C5 #8 H35 10 40 1 5 0 73.912 0.032 0.000 0.000 0.250 N1 C1 #4 C2 #5 C3 10 3 2 2 1 0.711 0.380 0.000 1.599 0.380 N1 C1 #4 C2 #5 H2 10 3 2 5 1 -178.987 0.001 0.000 1.409 0.254 N1 C11 #9 C21 #10 C31 10 37 37 37 0 179.946 0.000 0.000 7.000 0.000 N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.216 0.010 0.000 7.000 0.000 N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.933 0.000 0.000 7.000 0.000 N1 C11 #9 C61 #14 H61 10 37 37 5 0 2.398 0.012 0.000 7.000 0.000 N2 N1 #2 C1 #4 C2 40 10 3 2 2 -1.981 0.007 0.000 6.000 0.000 N2 N1 #2 C11 #9 C21 40 10 37 37 0 28.196 1.339 0.000 6.000 0.000 N2 N1 #2 C11 #9 C61 40 10 37 37 0 -151.615 1.356 0.000 6.000 0.000 N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.890 0.003 0.000 12.000 0.000 N2 C3 #6 C2 #5 H2 40 2 2 5 0 -179.428 0.001 0.000 12.000 0.000 N2 C3 #6 C4 #7 H14 40 2 1 5 0 -56.561 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H24 40 2 1 5 0 63.766 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H34 40 2 1 5 0 -176.252 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C3 3 10 40 2 0 2.522 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C5 3 10 40 1 0 -140.133 0.000 0.000 0.000 0.000 C1 N1 #2 C11 #9 C21 3 10 37 37 0 -134.396 3.063 0.000 6.000 0.000 C1 N1 #2 C11 #9 C61 3 10 37 37 0 45.793 3.083 0.000 6.000 0.000 C1 C2 #5 C3 #6 C4 3 2 2 1 0 179.065 0.003 0.000 12.000 0.000 C2 C1 #4 N1 #2 C11 2 3 10 37 2 162.398 0.549 0.000 6.000 0.000 C2 C3 #6 N2 #3 C5 2 2 40 1 0 138.813 1.604 0.000 3.700 0.000 C2 C3 #6 C4 #7 H14 2 2 1 5 0 125.439 -0.691 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H24 2 2 1 5 0 -114.235 -0.716 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H34 2 2 1 5 0 5.748 -0.027 0.501 -0.410 -0.535 C3 N2 #3 N1 #2 C11 2 40 10 37 0 -163.301 0.000 0.000 0.000 0.000 C3 N2 #3 C5 #8 H15 2 40 1 5 0 56.729 0.002 0.000 0.000 0.250 C3 N2 #3 C5 #8 H25 2 40 1 5 0 176.243 0.002 0.000 0.000 0.250 C3 N2 #3 C5 #8 H35 2 40 1 5 0 -62.977 0.002 0.000 0.000 0.250 C4 C3 #6 N2 #3 C5 1 2 40 1 0 -39.424 1.492 0.000 3.700 0.000 C4 C3 #6 C2 #5 H2 1 2 2 5 0 -1.252 0.006 0.000 12.000 0.000 C5 N2 #3 N1 #2 C11 1 40 10 37 0 54.043 0.000 0.000 0.000 0.000 C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.180 0.000 0.000 7.000 0.000 C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.188 0.001 0.000 7.000 0.000 C11 C61 #14 C51 #13 C41 37 37 37 37 0 0.058 0.000 0.000 7.000 0.000 C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 H61 37 37 37 5 0 -177.417 0.014 0.000 7.000 0.000 C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.839 0.000 0.000 7.000 0.000 C31 C21 #10 C11 #9 C61 37 37 37 37 0 -0.237 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.119 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.679 0.000 0.000 7.000 0.000 C41 C31 #11 C21 #10 H21 37 37 37 5 0 177.943 0.009 0.000 7.000 0.000 C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.665 0.012 0.000 7.000 0.000 C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.369 0.001 0.000 7.000 0.000 C61 C11 #9 C21 #10 H21 37 37 37 5 0 -177.967 0.009 0.000 7.000 0.000 C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.722 0.000 0.000 7.000 0.000 H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.425 0.004 0.000 7.000 0.000 H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.472 0.000 0.000 7.000 0.000 H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.481 0.000 0.000 7.000 0.000 H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.133 0.010 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.9880 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.788 25.597 54.854 -29.257 8.688 7.503 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 3.936 -0.038 0.424 -0.462 11.614 4.358 0.119 C3 #6 S1 #1 3.863 0.098 0.749 -0.650 0.924 4.459 0.128 C4 #7 S1 #1 5.252 -0.060 0.011 -0.071 -3.289 4.372 0.118 C4 #7 N1 #2 3.692 -0.058 0.146 -0.205 -1.444 3.914 0.070 C4 #7 C1 #4 3.725 -0.055 0.147 -0.203 3.881 3.961 0.068 C5 #8 S1 #1 5.131 -0.068 0.014 -0.082 -8.989 4.372 0.118 C5 #8 C1 #4 3.549 -0.011 0.266 -0.277 10.869 3.961 0.068 C5 #8 C2 #5 3.538 0.046 0.380 -0.334 -3.474 4.075 0.067 C5 #8 C4 #7 3.079 0.584 1.252 -0.668 4.060 3.938 0.068 C11 #9 S1 #1 3.408 1.540 2.998 -1.458 -3.202 4.459 0.128 C11 #9 C2 #5 3.694 0.016 0.326 -0.309 -1.055 4.193 0.068 C11 #9 C3 #6 3.590 0.083 0.456 -0.372 -0.306 4.193 0.068 C11 #9 C5 #8 3.065 0.997 1.839 -0.841 3.453 4.075 0.067 C21 #10 S1 #1 4.647 -0.120 0.075 -0.195 4.030 4.459 0.128 C21 #10 N2 #3 2.922 1.735 2.865 -1.130 6.148 4.055 0.068 C21 #10 C1 #4 3.689 -0.018 0.246 -0.265 -4.253 4.095 0.067 C21 #10 C2 #5 4.578 -0.055 0.022 -0.076 1.460 4.193 0.068 C21 #10 C3 #6 4.169 -0.068 0.073 -0.141 0.451 4.193 0.068 C21 #10 C5 #8 3.241 0.437 1.025 -0.588 -5.587 4.075 0.067 C31 #11 N1 #2 3.734 -0.041 0.191 -0.233 1.550 4.055 0.068 C31 #11 N2 #3 4.301 -0.061 0.032 -0.092 5.600 4.055 0.068 C31 #11 C5 #8 4.432 -0.054 0.022 -0.077 -4.102 4.075 0.067 C41 #12 N1 #2 4.237 -0.063 0.039 -0.102 1.824 4.055 0.068 C41 #12 C11 #9 2.818 3.649 5.406 -1.756 -1.524 4.193 0.068 C51 #13 S1 #1 4.612 -0.122 0.083 -0.205 4.060 4.459 0.128 C51 #13 N1 #2 3.740 -0.043 0.187 -0.230 1.547 4.055 0.068 C51 #13 C1 #4 4.524 -0.051 0.018 -0.070 -4.634 4.095 0.067 C51 #13 C21 #10 2.780 4.174 6.091 -1.917 1.980 4.193 0.068 C61 #14 S1 #1 3.396 1.618 3.109 -1.492 5.493 4.459 0.128 C61 #14 N2 #3 3.712 -0.036 0.206 -0.242 4.857 4.055 0.068 C61 #14 C1 #4 3.166 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 4.717 -0.048 0.015 -0.063 0.399 4.193 0.068 C61 #14 C5 #8 4.185 -0.065 0.047 -0.112 -4.341 4.075 0.067 C61 #14 C31 #11 2.786 4.080 5.969 -1.889 1.976 4.193 0.068 H2 #15 S1 #1 3.061 0.751 1.303 -0.552 -4.563 4.159 0.038 H2 #15 N1 #2 3.353 -0.024 0.064 -0.088 -1.724 3.563 0.030 H2 #15 N2 #3 3.310 -0.021 0.075 -0.096 -5.438 3.563 0.030 H2 #15 C4 #7 2.897 0.150 0.379 -0.230 1.752 3.599 0.028 H14 #16 N2 #3 2.819 0.213 0.485 -0.272 0.000 3.563 0.030 H14 #16 C2 #5 3.248 0.030 0.165 -0.135 0.000 3.793 0.025 H14 #16 C5 #8 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H24 #17 N2 #3 2.871 0.155 0.397 -0.241 0.000 3.563 0.030 H24 #17 C2 #5 3.194 0.050 0.201 -0.150 0.000 3.793 0.025 H24 #17 C5 #8 2.924 0.126 0.343 -0.216 0.000 3.599 0.028 H34 #18 N2 #3 3.428 -0.028 0.049 -0.077 0.000 3.563 0.030 H34 #18 C2 #5 2.669 0.820 1.295 -0.475 0.000 3.793 0.025 H34 #18 H2 #15 2.619 0.005 0.103 -0.098 0.000 2.970 0.022 H15 #19 N1 #2 3.382 -0.026 0.057 -0.084 0.000 3.563 0.030 H15 #19 C2 #5 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H15 #19 C3 #6 2.786 0.498 0.860 -0.361 0.000 3.793 0.025 H15 #19 C4 #7 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H15 #19 C11 #9 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025 H15 #19 C21 #10 3.922 -0.023 0.016 -0.039 0.000 3.793 0.025 H15 #19 H14 #16 2.779 -0.017 0.050 -0.067 0.000 2.970 0.022 H15 #19 H24 #17 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H25 #20 N1 #2 2.722 0.360 0.700 -0.340 0.000 3.563 0.030 H25 #20 C3 #6 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025 H25 #20 C11 #9 2.767 0.543 0.922 -0.378 0.000 3.793 0.025 H25 #20 C21 #10 2.651 0.883 1.379 -0.496 0.000 3.793 0.025 H25 #20 C31 #11 3.630 -0.023 0.043 -0.065 0.000 3.793 0.025 H25 #20 C61 #14 3.797 -0.025 0.024 -0.049 0.000 3.793 0.025 H35 #21 N1 #2 2.868 0.158 0.402 -0.243 0.000 3.563 0.030 H35 #21 C1 #4 3.730 -0.027 0.020 -0.046 0.000 3.633 0.027 H35 #21 C2 #5 3.696 -0.024 0.034 -0.058 0.000 3.793 0.025 H35 #21 C3 #6 2.826 0.417 0.747 -0.330 0.000 3.793 0.025 H35 #21 C4 #7 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H35 #21 C11 #9 3.560 -0.020 0.055 -0.074 0.000 3.793 0.025 H35 #21 C21 #10 4.021 -0.022 0.012 -0.033 0.000 3.793 0.025 H35 #21 H24 #17 2.938 -0.022 0.025 -0.046 0.000 2.970 0.022 H21 #22 N1 #2 2.681 0.443 0.818 -0.375 -2.147 3.563 0.030 H21 #22 N2 #3 2.639 0.544 0.959 -0.415 -9.061 3.563 0.030 H21 #22 C1 #4 3.905 -0.023 0.011 -0.034 5.360 3.633 0.027 H21 #22 C3 #6 3.814 -0.025 0.023 -0.047 -0.492 3.793 0.025 H21 #22 C5 #8 2.938 0.115 0.325 -0.210 6.153 3.599 0.028 H21 #22 C41 #12 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H21 #22 C51 #13 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H21 #22 C61 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H21 #22 H25 #20 2.480 0.054 0.194 -0.139 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 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H31 #23 H21 #22 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.474 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 1.262 3.793 0.025 H51 #25 C21 #10 3.867 -0.024 0.019 -0.043 -1.908 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 2.885 1.479 2.284 -0.805 -6.448 4.159 0.038 H61 #26 N1 #2 2.718 0.369 0.713 -0.344 -2.119 3.563 0.030 H61 #26 C1 #4 3.011 0.082 0.269 -0.186 6.926 3.633 0.027 H61 #26 C21 #10 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H61 #26 C31 #11 3.871 -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 2.449 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: DARZEB : 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE 9909908401 MOL halgren O E = -2.3824 G = 5.62E-07 MMFF94S 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) -2.38238 Bond Stretching 1.49838 Angle Bending 11.26157 Out-of-Plane Bending 0.00706 Stretch-Bend 0.40403 Bond Torsion Rotatable Bonds -0.37083 Ring Bonds 1.97142 Total Torsion 1.60059 Nonbonded vdW Repulsion 48.80820 vdW Attraction -24.40208 Net vdW 24.40612 Electrostatic -41.56013 RMS gradient = 2.77E-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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 9 0 1.251 1.243 0.008 0.029 7.256 N1 #1 C81 #10 9 37 1 1.403 1.393 0.010 0.039 5.529 N2 #2 N3 #3 9 10 0 1.362 1.347 0.015 0.072 4.480 N3 #3 C4 #4 10 1 0 1.439 1.436 0.003 0.003 4.664 N3 #3 C31 #11 10 1 0 1.455 1.436 0.019 0.111 4.664 C4 #4 C41 #5 1 37 0 1.485 1.486 -0.001 0.000 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 1.095 1.093 0.002 0.002 4.766 C41 #5 C5 #6 37 37 0 1.402 1.374 0.028 0.306 5.573 C41 #5 C81 #10 37 37 0 1.392 1.374 0.018 0.122 5.573 C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.151 5.573 C5 #6 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #7 C7 #8 37 37 0 1.393 1.374 0.019 0.137 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 0.202 5.573 C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #9 C81 #10 37 37 0 1.400 1.374 0.026 0.254 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 1.519 1.508 0.011 0.034 4.258 C31 #11 H31 #14 1 5 0 1.096 1.093 0.003 0.004 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 1.095 1.093 0.002 0.001 4.766 O4 #13 H42 #20 6 21 0 0.973 0.972 0.001 0.001 7.794 TOTAL BOND STRAIN ENERGY = 1.4984 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 1 120.672 108.014 12.658 4.473 1.397 N1 N2 #2 N3 9 9 10 0 121.028 109.154 11.874 4.303 1.518 N2 N3 #3 C4 9 10 1 0 123.704 117.005 6.699 1.062 1.132 N2 N3 #3 C31 9 10 1 0 116.771 117.005 -0.234 0.001 1.132 C4 N3 #3 C31 1 10 1 0 119.515 117.909 1.606 0.062 1.117 N3 C4 #4 C41 10 1 37 0 112.136 110.423 1.713 0.070 1.107 N3 C4 #4 O4 10 1 6 0 106.478 108.568 -2.090 0.139 1.432 N3 C4 #4 H41 10 1 5 0 109.177 107.646 1.531 0.038 0.740 C41 C4 #4 O4 37 1 6 0 109.085 107.978 1.107 0.023 0.878 C41 C4 #4 H41 37 1 5 0 110.239 109.491 0.748 0.008 0.627 O4 C4 #4 H41 6 1 5 0 109.640 108.577 1.063 0.019 0.781 C4 C41 #5 C5 1 37 37 0 122.633 120.419 2.214 0.085 0.803 C4 C41 #5 C81 1 37 37 0 116.722 120.419 -3.697 0.247 0.803 C5 C41 #5 C81 37 37 37 0 120.633 119.977 0.656 0.006 0.669 C41 C5 #6 C6 37 37 37 0 120.003 119.977 0.026 0.000 0.669 C41 C5 #6 H5 37 37 5 0 120.155 120.571 -0.416 0.002 0.563 C6 C5 #6 H5 37 37 5 0 119.840 120.571 -0.731 0.007 0.563 C5 C6 #7 C7 37 37 37 0 119.802 119.977 -0.175 0.000 0.669 C5 C6 #7 H6 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C7 C6 #7 H6 37 37 5 0 120.097 120.571 -0.474 0.003 0.563 C6 C7 #8 C8 37 37 37 0 119.881 119.977 -0.096 0.000 0.669 C6 C7 #8 H7 37 37 5 0 120.146 120.571 -0.425 0.002 0.563 C8 C7 #8 H7 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C7 C8 #9 C81 37 37 37 0 120.843 119.977 0.866 0.011 0.669 C7 C8 #9 H8 37 37 5 0 119.678 120.571 -0.893 0.010 0.563 C81 C8 #9 H8 37 37 5 0 119.479 120.571 -1.092 0.015 0.563 N1 C81 #10 C41 9 37 37 1 122.388 121.003 1.385 0.041 0.974 N1 C81 #10 C8 9 37 37 1 118.768 121.003 -2.235 0.108 0.974 C41 C81 #10 C8 37 37 37 0 118.833 119.977 -1.144 0.019 0.669 N3 C31 #11 C32 10 1 1 0 111.841 109.960 1.881 0.080 1.050 N3 C31 #11 H31 10 1 5 0 108.473 107.646 0.827 0.011 0.740 N3 C31 #11 H32 10 1 5 0 108.858 107.646 1.212 0.024 0.740 C32 C31 #11 H31 1 1 5 0 109.733 110.549 -0.816 0.009 0.636 C32 C31 #11 H32 1 1 5 0 110.595 110.549 0.046 0.000 0.636 H31 C31 #11 H32 5 1 5 0 107.206 108.836 -1.630 0.030 0.516 C31 C32 #12 H33 1 1 5 0 110.957 110.549 0.408 0.002 0.636 C31 C32 #12 H34 1 1 5 0 110.372 110.549 -0.177 0.000 0.636 C31 C32 #12 H35 1 1 5 0 111.207 110.549 0.658 0.006 0.636 H33 C32 #12 H34 5 1 5 0 108.278 108.836 -0.558 0.004 0.516 H33 C32 #12 H35 5 1 5 0 107.709 108.836 -1.127 0.014 0.516 H34 C32 #12 H35 5 1 5 0 108.203 108.836 -0.633 0.005 0.516 C4 O4 #13 H42 1 6 21 0 102.317 106.503 -4.186 0.313 0.793 TOTAL ANGLE STRAIN ENERGY = 11.2616 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 2 120.672 12.658 0.008 0.072 0.300 C81 N1 #1 N2 37 9 9 2 120.672 12.658 0.010 0.096 0.300 N1 N2 #2 N3 9 9 10 0 121.028 11.874 0.008 0.068 0.300 N3 N2 #2 N1 10 9 9 0 121.028 11.874 0.015 0.135 0.300 N2 N3 #3 C4 9 10 1 0 123.704 6.699 0.015 0.076 0.300 C4 N3 #3 N2 1 10 9 0 123.704 6.699 0.003 0.016 0.300 N2 N3 #3 C31 9 10 1 0 116.771 -0.234 0.015 -0.003 0.300 C31 N3 #3 N2 1 10 9 0 116.771 -0.234 0.019 -0.003 0.300 C4 N3 #3 C31 1 10 1 0 119.515 1.606 0.003 0.001 0.063 C31 N3 #3 C4 1 10 1 0 119.515 1.606 0.019 0.005 0.063 N3 C4 #4 C41 10 1 37 0 112.136 1.713 0.003 0.004 0.300 C41 C4 #4 N3 37 1 10 0 112.136 1.713 -0.001 -0.001 0.300 N3 C4 #4 O4 10 1 6 0 106.478 -2.090 0.003 -0.005 0.300 O4 C4 #4 N3 6 1 10 0 106.478 -2.090 -0.005 0.008 0.300 N3 C4 #4 H41 10 1 5 0 109.177 1.531 0.003 0.003 0.261 H41 C4 #4 N3 5 1 10 0 109.177 1.531 0.002 0.000 0.043 C41 C4 #4 O4 37 1 6 0 109.085 1.107 -0.001 0.000 0.160 O4 C4 #4 C41 6 1 37 0 109.085 1.107 -0.005 -0.005 0.310 C41 C4 #4 H41 37 1 5 0 110.239 0.748 -0.001 0.000 0.287 H41 C4 #4 C41 5 1 37 0 110.239 0.748 0.002 0.000 0.074 O4 C4 #4 H41 6 1 5 0 109.640 1.063 -0.005 -0.006 0.436 H41 C4 #4 O4 5 1 6 0 109.640 1.063 0.002 0.000 0.013 C4 C41 #5 C5 1 37 37 0 122.633 2.214 -0.001 -0.002 0.485 C5 C41 #5 C4 37 37 1 0 122.633 2.214 0.028 0.049 0.311 C4 C41 #5 C81 1 37 37 0 116.722 -3.697 -0.001 0.003 0.485 C81 C41 #5 C4 37 37 1 0 116.722 -3.697 0.018 -0.051 0.311 C5 C41 #5 C81 37 37 37 0 120.633 0.656 0.028 -0.019 -0.411 C81 C41 #5 C5 37 37 37 0 120.633 0.656 0.018 -0.012 -0.411 C41 C5 #6 C6 37 37 37 0 120.003 0.026 0.028 -0.001 -0.411 C6 C5 #6 C41 37 37 37 0 120.003 0.026 0.020 -0.001 -0.411 C41 C5 #6 H5 37 37 5 0 120.155 -0.416 0.028 -0.007 0.250 H5 C5 #6 C41 5 37 37 0 120.155 -0.416 0.004 -0.001 0.279 C6 C5 #6 H5 37 37 5 0 119.840 -0.731 0.020 -0.009 0.250 H5 C5 #6 C6 5 37 37 0 119.840 -0.731 0.004 -0.002 0.279 C5 C6 #7 C7 37 37 37 0 119.802 -0.175 0.020 0.004 -0.411 C7 C6 #7 C5 37 37 37 0 119.802 -0.175 0.019 0.003 -0.411 C5 C6 #7 H6 37 37 5 0 120.100 -0.471 0.020 -0.006 0.250 H6 C6 #7 C5 5 37 37 0 120.100 -0.471 0.003 -0.001 0.279 C7 C6 #7 H6 37 37 5 0 120.097 -0.474 0.019 -0.006 0.250 H6 C6 #7 C7 5 37 37 0 120.097 -0.474 0.003 -0.001 0.279 C6 C7 #8 C8 37 37 37 0 119.881 -0.096 0.019 0.002 -0.411 C8 C7 #8 C6 37 37 37 0 119.881 -0.096 0.023 0.002 -0.411 C6 C7 #8 H7 37 37 5 0 120.146 -0.425 0.019 -0.005 0.250 H7 C7 #8 C6 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279 C8 C7 #8 H7 37 37 5 0 119.972 -0.599 0.023 -0.009 0.250 H7 C7 #8 C8 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C7 C8 #9 C81 37 37 37 0 120.843 0.866 0.023 -0.021 -0.411 C81 C8 #9 C7 37 37 37 0 120.843 0.866 0.026 -0.023 -0.411 C7 C8 #9 H8 37 37 5 0 119.678 -0.893 0.023 -0.013 0.250 H8 C8 #9 C7 5 37 37 0 119.678 -0.893 0.003 -0.002 0.279 C81 C8 #9 H8 37 37 5 0 119.479 -1.092 0.026 -0.018 0.250 H8 C8 #9 C81 5 37 37 0 119.479 -1.092 0.003 -0.003 0.279 N1 C81 #10 C41 9 37 37 1 122.388 1.385 0.010 0.010 0.300 C41 C81 #10 N1 37 37 9 1 122.388 1.385 0.018 0.019 0.300 N1 C81 #10 C8 9 37 37 1 118.768 -2.235 0.010 -0.017 0.300 C8 C81 #10 N1 37 37 9 1 118.768 -2.235 0.026 -0.043 0.300 C41 C81 #10 C8 37 37 37 0 118.833 -1.144 0.018 0.021 -0.411 C8 C81 #10 C41 37 37 37 0 118.833 -1.144 0.026 0.030 -0.411 N3 C31 #11 C32 10 1 1 0 111.841 1.881 0.019 0.030 0.338 C32 C31 #11 N3 1 1 10 0 111.841 1.881 0.011 0.009 0.187 N3 C31 #11 H31 10 1 5 0 108.473 0.827 0.019 0.010 0.261 H31 C31 #11 N3 5 1 10 0 108.473 0.827 0.003 0.000 0.043 N3 C31 #11 H32 10 1 5 0 108.858 1.212 0.019 0.015 0.261 H32 C31 #11 N3 5 1 10 0 108.858 1.212 0.002 0.000 0.043 C32 C31 #11 H31 1 1 5 0 109.733 -0.816 0.011 -0.005 0.227 H31 C31 #11 C32 5 1 1 0 109.733 -0.816 0.003 0.000 0.070 C32 C31 #11 H32 1 1 5 0 110.595 0.046 0.011 0.000 0.227 H32 C31 #11 C32 5 1 1 0 110.595 0.046 0.002 0.000 0.070 H31 C31 #11 H32 5 1 5 0 107.206 -1.630 0.003 -0.002 0.115 H32 C31 #11 H31 5 1 5 0 107.206 -1.630 0.002 -0.001 0.115 C31 C32 #12 H33 1 1 5 0 110.957 0.408 0.011 0.002 0.227 H33 C32 #12 C31 5 1 1 0 110.957 0.408 0.002 0.000 0.070 C31 C32 #12 H34 1 1 5 0 110.372 -0.177 0.011 -0.001 0.227 H34 C32 #12 C31 5 1 1 0 110.372 -0.177 0.001 0.000 0.070 C31 C32 #12 H35 1 1 5 0 111.207 0.658 0.011 0.004 0.227 H35 C32 #12 C31 5 1 1 0 111.207 0.658 0.002 0.000 0.070 H33 C32 #12 H34 5 1 5 0 108.278 -0.558 0.002 0.000 0.115 H34 C32 #12 H33 5 1 5 0 108.278 -0.558 0.001 0.000 0.115 H33 C32 #12 H35 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 H35 C32 #12 H33 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 H34 C32 #12 H35 5 1 5 0 108.203 -0.633 0.001 0.000 0.115 H35 C32 #12 H34 5 1 5 0 108.203 -0.633 0.002 0.000 0.115 C4 O4 #13 H42 1 6 21 0 102.317 -4.186 -0.005 0.014 0.256 H42 O4 #13 C4 21 6 1 0 102.317 -4.186 0.001 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4040 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C4 C31 #11 9 10 1 1 1.023 0.000 0.015 N2 N3 C31 C4 #4 9 10 1 1 -0.953 0.000 0.015 C4 N3 C31 N2 #2 1 10 1 9 0.978 0.000 0.015 C4 C41 C5 C81 #10 1 37 37 37 -1.125 0.001 0.040 C4 C41 C81 C5 #6 1 37 37 37 1.061 0.001 0.040 C5 C41 C81 C4 #4 37 37 37 1 -1.101 0.001 0.040 C41 C5 C6 H5 #21 37 37 37 5 0.474 0.000 0.015 C41 C5 H5 C6 #7 37 37 5 37 -0.475 0.000 0.015 C6 C5 H5 C41 #5 37 37 5 37 0.473 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 0.339 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 -0.340 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.340 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.393 0.000 0.015 C6 C7 H7 C8 #9 37 37 5 37 -0.394 0.000 0.015 C8 C7 H7 C6 #7 37 37 5 37 0.393 0.000 0.015 C7 C8 C81 H8 #24 37 37 37 5 0.152 0.000 0.015 C7 C8 H8 C81 #10 37 37 5 37 -0.150 0.000 0.015 C81 C8 H8 C7 #8 37 37 5 37 0.150 0.000 0.015 N1 C81 C41 C8 #9 9 37 37 37 -1.052 0.001 0.035 N1 C81 C8 C41 #5 9 37 37 37 1.014 0.001 0.035 C41 C81 C8 N1 #1 37 37 37 9 -1.014 0.001 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0071 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -9.790 0.173 0.000 6.000 0.000 N1 N2 #2 N3 #3 C31 9 9 10 1 0 171.356 0.136 0.000 6.000 0.000 N1 C81 #10 C41 #5 C4 9 37 37 1 0 -0.593 0.001 0.000 7.000 0.000 N1 C81 #10 C41 #5 C5 9 37 37 37 0 178.174 0.007 0.000 7.000 0.000 N1 C81 #10 C8 #9 C7 9 37 37 37 0 -178.818 0.003 0.000 7.000 0.000 N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.008 0.002 0.000 7.000 0.000 N2 N1 #1 C81 #10 C41 9 9 37 37 1 12.410 0.083 0.000 1.800 0.000 N2 N1 #1 C81 #10 C8 9 9 37 37 1 -168.790 0.068 0.000 1.800 0.000 N2 N3 #3 C4 #4 C41 9 10 1 37 0 19.926 0.226 0.000 0.000 0.300 N2 N3 #3 C4 #4 O4 9 10 1 6 0 -99.311 0.220 0.000 0.000 0.300 N2 N3 #3 C4 #4 H41 9 10 1 5 0 142.397 0.208 0.000 0.000 0.300 N2 N3 #3 C31 #11 C32 9 10 1 1 0 -93.419 0.177 0.000 0.000 0.300 N2 N3 #3 C31 #11 H31 9 10 1 5 0 27.740 0.168 0.000 0.000 0.300 N2 N3 #3 C31 #11 H32 9 10 1 5 0 144.078 0.196 0.000 0.000 0.300 N3 N2 #2 N1 #1 C81 10 9 9 37 0 -7.267 0.192 0.000 12.000 0.000 N3 C4 #4 C41 #5 C5 10 1 37 37 0 167.418 0.021 0.000 0.000 0.200 N3 C4 #4 C41 #5 C81 10 1 37 37 0 -13.842 0.175 0.000 0.000 0.200 N3 C4 #4 O4 #13 H42 10 1 6 21 0 31.470 0.092 0.000 0.000 0.200 N3 C31 #11 C32 #12 H33 10 1 1 5 0 59.094 0.000 0.000 0.000 0.418 N3 C31 #11 C32 #12 H34 10 1 1 5 0 179.125 0.000 0.000 0.000 0.418 N3 C31 #11 C32 #12 H35 10 1 1 5 0 -60.774 0.000 0.000 0.000 0.418 C4 N3 #3 C31 #11 C32 1 10 1 1 0 87.677 0.132 0.000 0.000 0.300 C4 N3 #3 C31 #11 H31 1 10 1 5 0 -151.165 0.331 0.000 0.000 0.706 C4 N3 #3 C31 #11 H32 1 10 1 5 0 -34.826 0.265 0.000 0.000 0.706 C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.495 0.001 0.000 7.000 0.000 C4 C41 #5 C5 #6 H5 1 37 37 5 0 0.043 0.000 0.000 7.000 0.000 C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.392 0.001 0.000 7.000 0.000 C41 C4 #4 N3 #3 C31 37 1 10 1 0 -161.249 0.067 0.000 0.000 0.300 C41 C4 #4 O4 #13 H42 37 1 6 21 0 -89.737 1.428 0.712 1.320 -0.507 C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.369 0.000 0.000 7.000 0.000 C41 C5 #6 C6 #7 H6 37 37 37 5 0 -179.977 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 C7 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.851 0.000 0.000 7.000 0.000 C5 C41 #5 C4 #4 O4 37 37 1 6 0 -74.887 0.022 0.000 0.000 0.150 C5 C41 #5 C4 #4 H41 37 37 1 5 0 45.551 -0.161 0.000 -0.420 0.391 C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.625 0.001 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.225 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.770 0.000 0.000 7.000 0.000 C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.803 0.001 0.000 7.000 0.000 C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.400 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.425 0.001 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.085 0.002 0.000 7.000 0.000 C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.384 0.001 0.000 7.000 0.000 C81 C41 #5 C4 #4 O4 37 37 1 6 0 103.853 0.125 0.000 0.000 0.150 C81 C41 #5 C4 #4 H41 37 37 1 5 0 -135.709 0.124 0.000 -0.420 0.391 C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.649 0.004 0.000 7.000 0.000 C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000 C31 N3 #3 C4 #4 O4 1 10 1 6 0 79.514 0.072 0.000 0.000 0.300 C31 N3 #3 C4 #4 H41 1 10 1 5 0 -38.778 0.196 0.000 0.000 0.706 H31 C31 #11 C32 #12 H33 5 1 1 5 0 -61.332 -0.857 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H34 5 1 1 5 0 58.699 -0.796 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H35 5 1 1 5 0 178.800 0.000 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H33 5 1 1 5 0 -179.400 0.000 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H34 5 1 1 5 0 -59.368 -0.812 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H35 5 1 1 5 0 60.733 -0.843 0.284 -1.386 0.314 H41 C4 #4 O4 #13 H42 5 1 6 21 0 149.457 0.148 0.596 -0.276 0.346 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.524 0.001 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.162 0.000 0.000 7.000 0.000 H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.121 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6006 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.525 24.406 48.808 -24.402 -41.560 -0.371 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.815 1.570 2.651 -1.081 -11.261 3.867 0.069 C41 #5 N2 #2 2.799 2.456 3.819 -1.364 0.778 4.015 0.066 C5 #6 N1 #1 3.726 -0.046 0.170 -0.216 1.771 4.015 0.066 C5 #6 N2 #2 4.197 -0.062 0.037 -0.099 0.727 4.015 0.066 C5 #6 N3 #3 3.741 -0.043 0.187 -0.230 5.304 4.055 0.068 C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.093 4.015 0.066 C6 #7 C4 #4 3.802 -0.050 0.159 -0.209 -7.018 4.075 0.067 C7 #8 N1 #1 3.700 -0.041 0.185 -0.226 1.783 4.015 0.066 C7 #8 C4 #4 4.272 -0.061 0.036 -0.098 -8.340 4.075 0.067 C7 #8 C41 #5 2.787 4.064 5.948 -1.884 1.889 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 4.066 -0.068 0.066 -0.133 6.514 4.055 0.068 C8 #9 C4 #4 3.741 -0.038 0.194 -0.232 -7.130 4.075 0.067 C8 #9 C5 #6 2.781 4.147 6.055 -1.909 1.979 4.193 0.068 C81 #10 N3 #3 2.673 4.411 6.400 -1.989 -8.812 4.055 0.068 C81 #10 C6 #7 2.809 3.775 5.570 -1.795 -2.339 4.193 0.068 C31 #11 N1 #1 3.560 -0.042 0.196 -0.238 -3.706 3.867 0.069 C31 #11 C41 #5 3.764 -0.043 0.180 -0.223 -2.812 4.075 0.067 C31 #11 C81 #10 4.109 -0.066 0.060 -0.126 4.290 4.075 0.067 C32 #12 N1 #1 4.299 -0.052 0.017 -0.069 0.000 3.867 0.069 C32 #12 N2 #2 3.256 0.141 0.565 -0.424 0.000 3.867 0.069 C32 #12 C4 #4 3.295 0.162 0.594 -0.432 0.000 3.938 0.068 C32 #12 C41 #5 4.375 -0.057 0.027 -0.084 0.000 4.075 0.067 O4 #13 N1 #1 3.569 -0.070 0.108 -0.178 11.170 3.682 0.073 O4 #13 N2 #2 3.218 0.035 0.384 -0.350 3.213 3.682 0.073 O4 #13 C5 #6 3.109 0.461 1.040 -0.579 8.043 3.936 0.063 O4 #13 C6 #7 4.359 -0.048 0.017 -0.064 7.683 3.936 0.063 O4 #13 C8 #9 4.475 -0.042 0.012 -0.054 7.485 3.936 0.063 O4 #13 C81 #10 3.278 0.168 0.580 -0.412 -9.110 3.936 0.063 O4 #13 C31 #11 3.057 0.317 0.847 -0.530 -16.355 3.771 0.068 O4 #13 C32 #12 4.199 -0.050 0.017 -0.067 0.000 3.771 0.068 H31 #14 N1 #1 3.729 -0.027 0.013 -0.040 0.000 3.489 0.031 H31 #14 N2 #2 2.481 0.925 1.489 -0.564 0.000 3.489 0.031 H31 #14 C4 #4 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H32 #15 N2 #2 3.235 -0.021 0.081 -0.102 0.000 3.489 0.031 H32 #15 C4 #4 2.617 0.643 1.084 -0.440 0.000 3.599 0.028 H32 #15 O4 #13 2.749 0.111 0.354 -0.243 0.000 3.325 0.035 H33 #16 N2 #2 3.087 0.004 0.142 -0.138 0.000 3.489 0.031 H33 #16 N3 #3 2.731 0.344 0.677 -0.333 0.000 3.563 0.030 H33 #16 C4 #4 3.729 -0.027 0.018 -0.044 0.000 3.599 0.028 H33 #16 H31 #14 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H33 #16 H32 #15 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H34 #17 N3 #3 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H34 #17 H31 #14 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H34 #17 H32 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H35 #18 N2 #2 3.734 -0.027 0.013 -0.040 0.000 3.489 0.031 H35 #18 N3 #3 2.748 0.315 0.636 -0.320 0.000 3.563 0.030 H35 #18 C4 #4 3.100 0.028 0.176 -0.148 0.000 3.599 0.028 H35 #18 H31 #14 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H35 #18 H32 #15 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H41 #19 N1 #1 3.714 -0.027 0.014 -0.041 0.000 3.489 0.031 H41 #19 N2 #2 3.277 -0.025 0.069 -0.094 0.000 3.489 0.031 H41 #19 C5 #6 2.760 0.559 0.943 -0.384 0.000 3.793 0.025 H41 #19 C81 #10 3.260 0.026 0.158 -0.132 0.000 3.793 0.025 H41 #19 C31 #11 2.638 0.585 1.004 -0.419 0.000 3.599 0.028 H41 #19 C32 #12 3.011 0.067 0.246 -0.179 0.000 3.599 0.028 H41 #19 H32 #15 2.597 0.010 0.113 -0.103 0.000 2.970 0.022 H41 #19 H35 #18 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H42 #20 N3 #3 2.164 0.047 0.162 -0.114 -24.212 2.602 0.017 H42 #20 C41 #5 2.701 0.213 0.493 -0.280 -5.196 3.403 0.031 H42 #20 C5 #6 3.678 -0.026 0.011 -0.038 -5.344 3.403 0.031 H42 #20 C81 #10 3.220 -0.027 0.063 -0.090 7.271 3.403 0.031 H42 #20 C31 #11 2.970 -0.013 0.113 -0.125 13.199 3.276 0.033 H42 #20 H32 #15 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H42 #20 H41 #19 2.759 -0.021 0.025 -0.046 0.000 2.792 0.021 H5 #21 C4 #4 2.767 0.311 0.619 -0.308 9.595 3.599 0.028 H5 #21 C7 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #21 C8 #9 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #21 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025 H5 #21 O4 #13 3.125 -0.029 0.077 -0.106 -10.667 3.325 0.035 H5 #21 H41 #19 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H6 #22 C41 #5 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025 H6 #22 C8 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #22 C81 #10 3.896 -0.024 0.017 -0.041 2.260 3.793 0.025 H6 #22 H5 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H7 #23 C41 #5 3.874 -0.024 0.019 -0.043 -1.821 3.793 0.025 H7 #23 C5 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #23 C81 #10 3.414 -0.006 0.091 -0.098 1.930 3.793 0.025 H7 #23 H6 #22 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H8 #24 N1 #1 2.626 0.464 0.857 -0.393 -2.499 3.489 0.031 H8 #24 C41 #5 3.389 -0.003 0.100 -0.102 -1.559 3.793 0.025 H8 #24 C5 #6 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H8 #24 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #24 H7 #23 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DAWXII : 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ 9909908401 MOL halgren O E = 41.7502 G = 6.06E-07 MMFF94S 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) 41.75020 Bond Stretching 1.77197 Angle Bending 6.00280 Out-of-Plane Bending 0.00000 Stretch-Bend -1.00972 Bond Torsion Rotatable Bonds -0.15935 Ring Bonds 1.59508 Total Torsion 1.43573 Nonbonded vdW Repulsion 22.63220 vdW Attraction -14.51311 Net vdW 8.11909 Electrostatic 25.43032 RMS gradient = 2.77E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.087 9.579 C1 #1 C4 #4 30 20 0 1.564 1.507 0.057 0.845 3.977 C1 #1 N5 #5 30 40 0 1.315 1.298 0.017 0.169 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 0.307 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 0.065 6.339 C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.065 6.339 N5 #5 C6 #6 40 1 0 1.449 1.446 0.003 0.003 4.922 N5 #5 H5 #15 40 28 0 1.024 1.018 0.006 0.019 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 0.036 6.752 N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.017 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 1.094 1.093 0.001 0.001 4.766 C9 #9 H93 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.7720 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 91.789 95.513 -3.724 0.348 1.117 C2 C1 #1 N5 30 30 40 0 137.588 145.470 -7.882 1.014 0.706 C4 C1 #1 N5 20 30 40 0 130.623 134.526 -3.903 0.264 0.769 C1 C2 #2 C3 30 30 20 4 95.982 95.513 0.469 0.005 1.117 C1 C2 #2 N7 30 30 67 1 129.932 125.792 4.140 0.331 0.907 C3 C2 #2 N7 20 30 67 1 134.086 138.631 -4.545 0.329 0.704 C2 C3 #3 C4 30 20 20 4 86.569 85.303 1.266 0.049 1.399 C2 C3 #3 F11 30 20 11 0 117.329 120.309 -2.980 0.198 0.997 C2 C3 #3 F12 30 20 11 0 117.324 120.309 -2.985 0.199 0.997 C4 C3 #3 F11 20 20 11 0 115.194 116.673 -1.479 0.051 1.051 C4 C3 #3 F12 20 20 11 0 115.197 116.673 -1.476 0.051 1.051 F11 C3 #3 F12 11 20 11 0 105.081 108.020 -2.939 0.291 1.504 C1 C4 #4 C3 30 20 20 4 85.660 85.303 0.357 0.004 1.399 C1 C4 #4 F13 30 20 11 0 116.974 120.309 -3.335 0.249 0.997 C1 C4 #4 F14 30 20 11 0 116.976 120.309 -3.333 0.249 0.997 C3 C4 #4 F13 20 20 11 0 115.748 116.673 -0.925 0.020 1.051 C3 C4 #4 F14 20 20 11 0 115.747 116.673 -0.926 0.020 1.051 F13 C4 #4 F14 11 20 11 0 105.458 108.020 -2.562 0.220 1.504 C1 N5 #5 C6 30 40 1 0 124.012 118.604 5.408 0.632 1.024 C1 N5 #5 H5 30 40 28 0 120.903 119.230 1.673 0.040 0.656 C6 N5 #5 H5 1 40 28 0 115.085 112.374 2.711 0.109 0.689 N5 C6 #6 H61 40 1 5 0 110.821 109.870 0.951 0.014 0.719 N5 C6 #6 H62 40 1 5 0 110.819 109.870 0.949 0.014 0.719 N5 C6 #6 H63 40 1 5 0 109.812 109.870 -0.058 0.000 0.719 H61 C6 #6 H62 5 1 5 0 109.086 108.836 0.250 0.001 0.516 H61 C6 #6 H63 5 1 5 0 108.112 108.836 -0.724 0.006 0.516 H62 C6 #6 H63 5 1 5 0 108.108 108.836 -0.728 0.006 0.516 C2 N7 #7 N8 30 67 9 1 117.243 118.899 -1.656 0.069 1.142 C2 N7 #7 O10 30 67 32 1 115.816 114.854 0.962 0.028 1.370 N8 N7 #7 O10 9 67 32 0 126.941 125.531 1.410 0.057 1.325 N7 N8 #8 C9 67 9 1 0 112.144 106.413 5.731 0.962 1.391 N8 C9 #9 H91 9 1 5 0 111.609 109.894 1.715 0.047 0.733 N8 C9 #9 H92 9 1 5 0 108.724 109.894 -1.170 0.022 0.733 N8 C9 #9 H93 9 1 5 0 111.613 109.894 1.719 0.047 0.733 H91 C9 #9 H92 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H91 C9 #9 H93 5 1 5 0 109.888 108.836 1.052 0.012 0.516 H92 C9 #9 H93 5 1 5 0 107.415 108.836 -1.421 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 6.0028 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 91.789 -3.724 0.011 -0.075 0.705 C4 C1 #1 C2 20 30 30 4 91.789 -3.724 0.057 -0.222 0.413 C2 C1 #1 N5 30 30 40 0 137.588 -7.882 0.011 -0.068 0.300 N5 C1 #1 C2 40 30 30 0 137.588 -7.882 0.017 -0.101 0.300 C4 C1 #1 N5 20 30 40 0 130.623 -3.903 0.057 -0.169 0.300 N5 C1 #1 C4 40 30 20 0 130.623 -3.903 0.017 -0.050 0.300 C1 C2 #2 C3 30 30 20 4 95.982 0.469 0.011 0.009 0.705 C3 C2 #2 C1 20 30 30 4 95.982 0.469 -0.005 -0.002 0.413 C1 C2 #2 N7 30 30 67 2 129.932 4.140 0.011 0.036 0.300 N7 C2 #2 C1 67 30 30 2 129.932 4.140 0.005 0.016 0.300 C3 C2 #2 N7 20 30 67 2 134.086 -4.545 -0.005 0.016 0.300 N7 C2 #2 C3 67 30 20 2 134.086 -4.545 0.005 -0.018 0.300 C2 C3 #3 C4 30 20 20 4 86.569 1.266 -0.005 -0.008 0.529 C4 C3 #3 C2 20 20 30 4 86.569 1.266 0.035 0.038 0.340 C2 C3 #3 F11 30 20 11 0 117.329 -2.980 -0.005 0.010 0.300 F11 C3 #3 C2 11 20 30 0 117.329 -2.980 0.012 -0.026 0.300 C2 C3 #3 F12 30 20 11 0 117.324 -2.985 -0.005 0.010 0.300 F12 C3 #3 C2 11 20 30 0 117.324 -2.985 0.012 -0.026 0.300 C4 C3 #3 F11 20 20 11 0 115.194 -1.479 0.035 -0.039 0.300 F11 C3 #3 C4 11 20 20 0 115.194 -1.479 0.012 -0.013 0.300 C4 C3 #3 F12 20 20 11 0 115.197 -1.476 0.035 -0.039 0.300 F12 C3 #3 C4 11 20 20 0 115.197 -1.476 0.012 -0.013 0.300 F11 C3 #3 F12 11 20 11 0 105.081 -2.939 0.012 -0.026 0.300 F12 C3 #3 F11 11 20 11 0 105.081 -2.939 0.012 -0.026 0.300 C1 C4 #4 C3 30 20 20 4 85.660 0.357 0.057 0.027 0.529 C3 C4 #4 C1 20 20 30 4 85.660 0.357 0.035 0.011 0.340 C1 C4 #4 F13 30 20 11 0 116.974 -3.335 0.057 -0.145 0.300 F13 C4 #4 C1 11 20 30 0 116.974 -3.335 0.012 -0.030 0.300 C1 C4 #4 F14 30 20 11 0 116.976 -3.333 0.057 -0.144 0.300 F14 C4 #4 C1 11 20 30 0 116.976 -3.333 0.012 -0.030 0.300 C3 C4 #4 F13 20 20 11 0 115.748 -0.925 0.035 -0.025 0.300 F13 C4 #4 C3 11 20 20 0 115.748 -0.925 0.012 -0.008 0.300 C3 C4 #4 F14 20 20 11 0 115.747 -0.926 0.035 -0.025 0.300 F14 C4 #4 C3 11 20 20 0 115.747 -0.926 0.012 -0.008 0.300 F13 C4 #4 F14 11 20 11 0 105.458 -2.562 0.012 -0.023 0.300 F14 C4 #4 F13 11 20 11 0 105.458 -2.562 0.012 -0.023 0.300 C1 N5 #5 C6 30 40 1 0 124.012 5.408 0.017 0.069 0.300 C6 N5 #5 C1 1 40 30 0 124.012 5.408 0.003 0.011 0.300 C1 N5 #5 H5 30 40 28 0 120.903 1.673 0.017 0.021 0.300 H5 N5 #5 C1 28 40 30 0 120.903 1.673 0.006 0.003 0.100 C6 N5 #5 H5 1 40 28 0 115.085 2.711 0.003 0.004 0.238 H5 N5 #5 C6 28 40 1 0 115.085 2.711 0.006 0.004 0.091 N5 C6 #6 H61 40 1 5 0 110.821 0.951 0.003 0.002 0.335 H61 C6 #6 N5 5 1 40 0 110.821 0.951 0.002 0.000 0.023 N5 C6 #6 H62 40 1 5 0 110.819 0.949 0.003 0.002 0.335 H62 C6 #6 N5 5 1 40 0 110.819 0.949 0.002 0.000 0.023 N5 C6 #6 H63 40 1 5 0 109.812 -0.058 0.003 0.000 0.335 H63 C6 #6 N5 5 1 40 0 109.812 -0.058 0.001 0.000 0.023 H61 C6 #6 H62 5 1 5 0 109.086 0.250 0.002 0.000 0.115 H62 C6 #6 H61 5 1 5 0 109.086 0.250 0.002 0.000 0.115 H61 C6 #6 H63 5 1 5 0 108.112 -0.724 0.002 0.000 0.115 H63 C6 #6 H61 5 1 5 0 108.112 -0.724 0.001 0.000 0.115 H62 C6 #6 H63 5 1 5 0 108.108 -0.728 0.002 0.000 0.115 H63 C6 #6 H62 5 1 5 0 108.108 -0.728 0.001 0.000 0.115 C2 N7 #7 N8 30 67 9 2 117.243 -1.656 0.005 -0.007 0.300 N8 N7 #7 C2 9 67 30 2 117.243 -1.656 0.009 -0.011 0.300 C2 N7 #7 O10 30 67 32 1 115.816 0.962 0.005 0.004 0.300 O10 N7 #7 C2 32 67 30 1 115.816 0.962 0.006 0.004 0.300 N8 N7 #7 O10 9 67 32 0 126.941 1.410 0.009 0.009 0.300 O10 N7 #7 N8 32 67 9 0 126.941 1.410 0.006 0.006 0.300 N7 N8 #8 C9 67 9 1 0 112.144 5.731 0.009 0.038 0.300 C9 N8 #8 N7 1 9 67 0 112.144 5.731 0.006 0.027 0.300 N8 C9 #9 H91 9 1 5 0 111.609 1.715 0.006 0.011 0.418 H91 C9 #9 N8 5 1 9 0 111.609 1.715 0.003 0.000 0.040 N8 C9 #9 H92 9 1 5 0 108.724 -1.170 0.006 -0.008 0.418 H92 C9 #9 N8 5 1 9 0 108.724 -1.170 0.001 0.000 0.040 N8 C9 #9 H93 9 1 5 0 111.613 1.719 0.006 0.011 0.418 H93 C9 #9 N8 5 1 9 0 111.613 1.719 0.002 0.000 0.040 H91 C9 #9 H92 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.404 -1.432 0.001 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 109.888 1.052 0.003 0.001 0.115 H93 C9 #9 H91 5 1 5 0 109.888 1.052 0.002 0.001 0.115 H92 C9 #9 H93 5 1 5 0 107.415 -1.421 0.001 -0.001 0.115 H93 C9 #9 H92 5 1 5 0 107.415 -1.421 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0097 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N 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 0.000 0.000 0.010 C2 C1 N5 C4 #4 30 30 40 20 0.000 0.000 0.010 C4 C1 N5 C2 #2 20 30 40 30 0.000 0.000 0.010 C1 C2 C3 N7 #7 30 30 20 67 0.000 0.000 0.010 C1 C2 N7 C3 #3 30 30 67 20 0.000 0.000 0.010 C3 C2 N7 C1 #1 20 30 67 30 0.000 0.000 0.010 C1 N5 C6 H5 #15 30 40 1 28 0.000 0.000 0.030 C1 N5 H5 C6 #6 30 40 28 1 0.000 0.000 0.030 C6 N5 H5 C1 #1 1 40 28 30 0.000 0.000 0.030 C2 N7 N8 O10 #10 30 67 9 32 0.000 0.000 0.070 C2 N7 O10 N8 #8 30 67 32 9 0.000 0.000 0.070 N8 N7 O10 C2 #2 9 67 32 30 0.000 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 30 30 20 20 4 0.002 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F11 30 30 20 11 0 -116.680 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F12 30 30 20 11 0 116.688 0.000 0.000 0.000 0.000 C1 C2 #2 N7 #7 N8 30 30 67 9 1 179.995 0.000 0.000 1.800 0.000 C1 C2 #2 N7 #7 O10 30 30 67 32 1 -0.005 0.000 0.000 1.800 0.000 C1 C4 #4 C3 #3 C2 30 20 20 30 4 -0.002 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 F11 30 20 20 11 0 118.688 0.200 0.000 0.000 0.200 C1 C4 #4 C3 #3 F12 30 20 20 11 0 -118.688 0.200 0.000 0.000 0.200 C1 N5 #5 C6 #6 H61 30 40 1 5 0 60.623 0.000 0.000 0.000 0.250 C1 N5 #5 C6 #6 H62 30 40 1 5 0 -60.633 0.000 0.000 0.000 0.250 C1 N5 #5 C6 #6 H63 30 40 1 5 0 179.999 0.000 0.000 0.000 0.250 C2 C1 #1 C4 #4 C3 30 30 20 20 4 0.002 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F13 30 30 20 11 0 116.760 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F14 30 30 20 11 0 -116.754 0.000 0.000 0.000 0.000 C2 C1 #1 N5 #5 C6 30 30 40 1 0 179.996 0.000 0.000 3.600 0.000 C2 C1 #1 N5 #5 H5 30 30 40 28 0 -0.005 0.000 0.000 3.600 0.000 C2 C3 #3 C4 #4 F13 30 20 20 11 0 -117.934 0.199 0.000 0.000 0.200 C2 C3 #3 C4 #4 F14 30 20 20 11 0 117.932 0.199 0.000 0.000 0.200 C2 N7 #7 N8 #8 C9 30 67 9 1 0 179.999 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 20 30 30 20 4 -0.002 0.000 0.000 1.800 0.000 C3 C2 #2 C1 #1 N5 20 30 30 40 0 -179.998 0.000 0.000 12.000 0.000 C3 C2 #2 N7 #7 N8 20 30 67 9 1 0.005 0.000 0.000 1.800 0.000 C3 C2 #2 N7 #7 O10 20 30 67 32 1 -179.995 0.000 0.000 1.800 0.000 C3 C4 #4 C1 #1 N5 20 20 30 40 0 179.998 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.995 0.000 0.000 12.000 0.000 C4 C1 #1 N5 #5 C6 20 30 40 1 0 0.002 0.000 0.000 3.600 0.000 C4 C1 #1 N5 #5 H5 20 30 40 28 0 -179.999 0.000 0.000 3.600 0.000 C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.995 0.000 0.000 0.000 0.000 N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.009 0.000 0.000 12.000 0.000 N5 C1 #1 C4 #4 F13 40 30 20 11 0 -63.244 0.000 0.000 0.000 0.000 N5 C1 #1 C4 #4 F14 40 30 20 11 0 63.242 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F11 67 30 20 11 2 63.313 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F12 67 30 20 11 2 -63.319 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.702 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.994 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.699 0.000 0.000 0.000 0.000 C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.001 0.000 0.000 12.000 0.000 F11 C3 #3 C4 #4 F13 11 20 20 11 0 0.756 0.200 0.000 0.000 0.200 F11 C3 #3 C4 #4 F14 11 20 20 11 0 -123.378 0.198 0.000 0.000 0.200 F12 C3 #3 C4 #4 F13 11 20 20 11 0 123.380 0.198 0.000 0.000 0.200 F12 C3 #3 C4 #4 F14 11 20 20 11 0 -0.754 0.200 0.000 0.000 0.200 H5 N5 #5 C6 #6 H61 28 40 1 5 0 -119.375 -0.080 0.000 -0.105 0.000 H5 N5 #5 C6 #6 H62 28 40 1 5 0 119.368 -0.080 0.000 -0.105 0.000 H5 N5 #5 C6 #6 H63 28 40 1 5 0 0.000 0.000 0.000 -0.105 0.000 TOTAL TORSION STRAIN ENERGY = 1.4357 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.390 8.119 22.632 -14.513 25.430 -0.159 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 C3 #3 3.439 0.022 0.346 -0.324 -45.427 3.914 0.070 C6 #6 C2 #2 3.773 -0.045 0.175 -0.220 -4.929 4.075 0.067 C6 #6 C3 #3 4.393 -0.050 0.016 -0.066 20.249 3.938 0.068 C6 #6 C4 #4 3.144 0.417 1.002 -0.585 21.125 3.938 0.068 N7 #7 C4 #4 3.510 -0.021 0.252 -0.273 46.578 3.891 0.070 N7 #7 N5 #5 3.236 0.171 0.629 -0.458 -59.615 3.866 0.072 N8 #8 C1 #1 3.586 -0.006 0.271 -0.277 1.241 4.015 0.066 N8 #8 C3 #3 3.035 0.564 1.232 -0.667 -26.845 3.867 0.069 N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.613 3.867 0.069 C9 #9 C2 #2 3.589 0.017 0.321 -0.304 -3.452 4.075 0.067 C9 #9 C3 #3 4.494 -0.045 0.012 -0.057 13.197 3.938 0.068 O10 #10 C1 #1 2.836 1.742 2.848 -1.105 2.185 3.955 0.064 O10 #10 C3 #3 3.744 -0.069 0.082 -0.151 -30.503 3.795 0.069 O10 #10 C4 #4 4.204 -0.052 0.018 -0.071 -36.270 3.795 0.069 O10 #10 N5 #5 3.027 0.397 0.993 -0.597 59.237 3.767 0.072 O10 #10 C9 #9 2.607 2.983 4.541 -1.558 -14.599 3.795 0.069 F11 #11 C1 #1 3.143 0.137 0.442 -0.305 0.930 3.797 0.045 F11 #11 N7 #7 3.323 -0.047 0.123 -0.169 -19.960 3.532 0.057 F11 #11 N8 #8 3.354 -0.055 0.098 -0.153 13.168 3.494 0.058 F12 #12 C1 #1 3.143 0.137 0.442 -0.305 0.930 3.797 0.045 F12 #12 N7 #7 3.323 -0.047 0.123 -0.169 -19.960 3.532 0.057 F12 #12 N8 #8 3.354 -0.055 0.098 -0.153 13.168 3.494 0.058 F13 #13 C2 #2 3.118 0.162 0.482 -0.320 4.802 3.797 0.045 F13 #13 N5 #5 3.256 -0.027 0.174 -0.201 19.465 3.568 0.055 F13 #13 C6 #6 3.411 -0.044 0.104 -0.148 -10.554 3.604 0.052 F13 #13 F11 #11 2.731 -0.039 0.251 -0.291 7.953 2.992 0.080 F13 #13 F12 #12 3.483 -0.048 0.011 -0.059 6.260 2.992 0.080 F14 #14 C2 #2 3.118 0.162 0.482 -0.320 4.802 3.797 0.045 F14 #14 N5 #5 3.256 -0.027 0.174 -0.201 19.465 3.568 0.055 F14 #14 C6 #6 3.411 -0.044 0.104 -0.148 -10.554 3.604 0.052 F14 #14 F11 #11 3.483 -0.048 0.011 -0.059 6.260 2.992 0.080 F14 #14 F12 #12 2.731 -0.039 0.251 -0.291 7.953 2.992 0.080 H5 #15 C2 #2 2.841 0.079 0.282 -0.202 -7.064 3.403 0.031 H5 #15 C4 #4 3.528 -0.028 0.013 -0.041 20.436 3.276 0.033 H5 #15 O10 #10 2.527 -0.019 0.016 -0.034 -32.633 2.494 0.019 H61 #16 C1 #1 2.786 0.498 0.860 -0.362 0.000 3.793 0.025 H61 #16 C4 #4 3.139 0.015 0.152 -0.137 0.000 3.599 0.028 H61 #16 F13 #13 2.946 -0.040 0.046 -0.086 0.000 2.981 0.040 H61 #16 H5 #15 2.829 -0.021 0.018 -0.039 0.000 2.792 0.021 H62 #17 C1 #1 2.786 0.498 0.860 -0.361 0.000 3.793 0.025 H62 #17 C4 #4 3.139 0.015 0.152 -0.137 0.000 3.599 0.028 H62 #17 F14 #14 2.947 -0.040 0.046 -0.086 0.000 2.981 0.040 H62 #17 H5 #15 2.829 -0.021 0.018 -0.039 0.000 2.792 0.021 H63 #18 C1 #1 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H63 #18 H5 #15 2.256 0.105 0.273 -0.169 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 2.604 0.579 1.012 -0.433 0.000 3.526 0.030 H91 #19 O10 #10 2.616 0.328 0.683 -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 3.687 -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 2.604 0.579 1.012 -0.433 0.000 3.526 0.030 H93 #21 O10 #10 2.616 0.328 0.683 -0.355 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DECKUR : TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A 9909908401 MOL halgren O E = -58.8912 G = 3.03E-07 MMFF94S New Structure Name/Conformational Index: DECKUR RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3 N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7 N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5 H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5 H182 #29 5 H183 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC H182 #29 HC H183 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616 N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570 N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000 N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -58.89113 Bond Stretching 1.69242 Angle Bending 7.03440 Out-of-Plane Bending 0.24616 Stretch-Bend 0.40443 Bond Torsion Rotatable Bonds 2.12676 Ring Bonds -4.66291 Total Torsion -2.53615 Nonbonded vdW Repulsion 60.31496 vdW Attraction -33.27025 Net vdW 27.04471 Electrostatic -92.77710 RMS gradient = 4.10E-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 C2 #2 40 2 0 1.379 1.370 0.009 0.037 6.110 N1 #1 C9_ #10 40 1 0 1.454 1.446 0.008 0.025 4.922 N1 #1 C18 #15 40 1 0 1.459 1.446 0.013 0.062 4.922 C2 #2 C3 #3 2 2 0 1.338 1.333 0.005 0.015 9.505 C2 #2 H2 #16 2 5 0 1.089 1.083 0.006 0.013 5.170 C3 #3 C4 #4 2 3 1 1.485 1.468 0.017 0.088 4.565 C3 #3 C11 #11 2 3 1 1.489 1.468 0.021 0.133 4.565 C4 #4 N5 #5 3 10 0 1.384 1.369 0.015 0.092 5.829 C4 #4 O17 #14 3 7 0 1.234 1.222 0.012 0.128 12.950 N5 #5 C6 #6 10 1 0 1.456 1.436 0.020 0.129 4.664 N5 #5 C9_ #10 10 1 0 1.454 1.436 0.018 0.103 4.664 C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.133 4.258 C6 #6 H61 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #7 C8 #8 1 1 0 1.532 1.508 0.024 0.171 4.258 C7 #7 H71 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 H72 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 C9 #9 1 1 0 1.534 1.508 0.026 0.196 4.258 C8 #8 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H82 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #9 C9_ #10 1 1 0 1.536 1.508 0.028 0.228 4.258 C9 #9 H91 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #9 H92 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9_ #10 H92_ #25 1 5 0 1.098 1.093 0.005 0.009 4.766 C11 #11 O12 #12 3 7 0 1.228 1.222 0.006 0.029 12.950 C11 #11 N13 #13 3 10 0 1.359 1.369 -0.010 0.041 5.829 N13 #13 H131 #26 10 28 0 1.009 1.015 -0.006 0.016 6.663 N13 #13 H132 #27 10 28 0 1.019 1.015 0.004 0.007 6.663 C18 #15 H181 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C18 #15 H182 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #15 H183 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.6924 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C9_ 2 40 1 0 121.320 118.873 2.447 0.129 0.998 C2 N1 #1 C18 2 40 1 0 121.474 118.873 2.601 0.145 0.998 C9_ N1 #1 C18 1 40 1 0 116.897 113.703 3.194 0.233 1.064 N1 C2 #2 C3 40 2 2 0 124.965 126.830 -1.865 0.060 0.773 N1 C2 #2 H2 40 2 5 0 114.190 112.322 1.868 0.043 0.568 C3 C2 #2 H2 2 2 5 0 120.844 121.004 -0.160 0.000 0.535 C2 C3 #3 C4 2 2 3 1 116.826 111.297 5.529 0.351 0.545 C2 C3 #3 C11 2 2 3 1 118.304 111.297 7.007 0.558 0.545 C4 C3 #3 C11 3 2 3 2 124.854 120.370 4.484 0.364 0.853 C3 C4 #4 N5 2 3 10 1 117.986 111.721 6.265 0.857 1.042 C3 C4 #4 O17 2 3 7 1 119.828 122.623 -2.795 0.163 0.936 N5 C4 #4 O17 10 3 7 0 122.185 127.152 -4.967 0.508 0.907 C4 N5 #5 C6 3 10 1 0 119.523 119.600 -0.077 0.000 0.821 C4 N5 #5 C9_ 3 10 1 0 124.300 119.600 4.700 0.384 0.821 C6 N5 #5 C9_ 1 10 1 0 114.308 117.909 -3.601 0.326 1.117 N5 C6 #6 C7 10 1 1 0 109.551 109.960 -0.409 0.004 1.050 N5 C6 #6 H61 10 1 5 0 111.360 107.646 3.714 0.218 0.740 N5 C6 #6 H62 10 1 5 0 108.007 107.646 0.361 0.002 0.740 C7 C6 #6 H61 1 1 5 0 109.866 110.549 -0.683 0.007 0.636 C7 C6 #6 H62 1 1 5 0 110.578 110.549 0.029 0.000 0.636 H61 C6 #6 H62 5 1 5 0 107.447 108.836 -1.389 0.022 0.516 C6 C7 #7 C8 1 1 1 0 111.271 109.608 1.663 0.051 0.851 C6 C7 #7 H71 1 1 5 0 109.360 110.549 -1.189 0.020 0.636 C6 C7 #7 H72 1 1 5 0 110.017 110.549 -0.532 0.004 0.636 C8 C7 #7 H71 1 1 5 0 108.888 110.549 -1.661 0.039 0.636 C8 C7 #7 H72 1 1 5 0 109.942 110.549 -0.607 0.005 0.636 H71 C7 #7 H72 5 1 5 0 107.268 108.836 -1.568 0.028 0.516 C7 C8 #8 C9 1 1 1 0 111.767 109.608 2.159 0.086 0.851 C7 C8 #8 H81 1 1 5 0 109.831 110.549 -0.718 0.007 0.636 C7 C8 #8 H82 1 1 5 0 109.155 110.549 -1.394 0.027 0.636 C9 C8 #8 H81 1 1 5 0 109.825 110.549 -0.724 0.007 0.636 C9 C8 #8 H82 1 1 5 0 109.128 110.549 -1.421 0.028 0.636 H81 C8 #8 H82 5 1 5 0 107.011 108.836 -1.825 0.038 0.516 C8 C9 #9 C9_ 1 1 1 0 110.571 109.608 0.963 0.017 0.851 C8 C9 #9 H91 1 1 5 0 109.092 110.549 -1.457 0.030 0.636 C8 C9 #9 H92 1 1 5 0 109.346 110.549 -1.203 0.020 0.636 C9_ C9 #9 H91 1 1 5 0 110.136 110.549 -0.413 0.002 0.636 C9_ C9 #9 H92 1 1 5 0 110.805 110.549 0.256 0.001 0.636 H91 C9 #9 H92 5 1 5 0 106.801 108.836 -2.035 0.048 0.516 N1 C9_ #10 N5 40 1 10 0 111.248 108.536 2.712 0.200 1.264 N1 C9_ #10 C9 40 1 1 0 111.492 108.678 2.814 0.192 1.130 N1 C9_ #10 H92_ 40 1 5 0 108.798 109.870 -1.072 0.018 0.719 N5 C9_ #10 C9 10 1 1 0 108.922 109.960 -1.038 0.025 1.050 N5 C9_ #10 H92_ 10 1 5 0 106.613 107.646 -1.033 0.017 0.740 C9 C9_ #10 H92_ 1 1 5 0 109.641 110.549 -0.908 0.012 0.636 C3 C11 #11 O12 2 3 7 1 123.206 122.623 0.583 0.007 0.936 C3 C11 #11 N13 2 3 10 1 116.476 111.721 4.755 0.499 1.042 O12 C11 #11 N13 7 3 10 0 120.317 127.152 -6.835 0.973 0.907 C11 N13 #13 H131 3 10 28 0 119.213 120.277 -1.064 0.014 0.575 C11 N13 #13 H132 3 10 28 0 121.234 120.277 0.957 0.011 0.575 H131 N13 #13 H132 28 10 28 0 119.552 115.630 3.922 0.143 0.435 N1 C18 #15 H181 40 1 5 0 111.589 109.870 1.719 0.046 0.719 N1 C18 #15 H182 40 1 5 0 110.153 109.870 0.283 0.001 0.719 N1 C18 #15 H183 40 1 5 0 110.764 109.870 0.894 0.013 0.719 H181 C18 #15 H182 5 1 5 0 108.366 108.836 -0.470 0.003 0.516 H181 C18 #15 H183 5 1 5 0 107.356 108.836 -1.480 0.025 0.516 H182 C18 #15 H183 5 1 5 0 108.502 108.836 -0.334 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 7.0344 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C9_ 2 40 1 0 121.320 2.447 0.009 0.017 0.300 C9_ N1 #1 C2 1 40 2 0 121.320 2.447 0.008 0.016 0.300 C2 N1 #1 C18 2 40 1 0 121.474 2.601 0.009 0.018 0.300 C18 N1 #1 C2 1 40 2 0 121.474 2.601 0.013 0.026 0.300 C9_ N1 #1 C18 1 40 1 0 116.897 3.194 0.008 0.020 0.300 C18 N1 #1 C9_ 1 40 1 0 116.897 3.194 0.013 0.032 0.300 N1 C2 #2 C3 40 2 2 0 124.965 -1.865 0.009 -0.017 0.390 C3 C2 #2 N1 2 2 40 0 124.965 -1.865 0.005 -0.006 0.289 N1 C2 #2 H2 40 2 5 0 114.190 1.868 0.009 0.020 0.463 H2 C2 #2 N1 5 2 40 0 114.190 1.868 0.006 0.002 0.070 C3 C2 #2 H2 2 2 5 0 120.844 -0.160 0.005 0.000 0.207 H2 C2 #2 C3 5 2 2 0 120.844 -0.160 0.006 0.000 0.157 C2 C3 #3 C4 2 2 3 2 116.826 5.529 0.005 0.010 0.155 C4 C3 #3 C2 3 2 2 2 116.826 5.529 0.017 0.026 0.112 C2 C3 #3 C11 2 2 3 2 118.304 7.007 0.005 0.013 0.155 C11 C3 #3 C2 3 2 2 2 118.304 7.007 0.021 0.041 0.112 C4 C3 #3 C11 3 2 3 3 124.854 4.484 0.017 0.056 0.300 C11 C3 #3 C4 3 2 3 3 124.854 4.484 0.021 0.069 0.300 C3 C4 #4 N5 2 3 10 1 117.986 6.265 0.017 0.078 0.298 N5 C4 #4 C3 10 3 2 1 117.986 6.265 0.015 0.142 0.600 C3 C4 #4 O17 2 3 7 1 119.828 -2.795 0.017 -0.025 0.214 O17 C4 #4 C3 7 3 2 1 119.828 -2.795 0.012 -0.066 0.794 N5 C4 #4 O17 10 3 7 0 122.185 -4.967 0.015 -0.066 0.353 O17 C4 #4 N5 7 3 10 0 122.185 -4.967 0.012 -0.114 0.771 C4 N5 #5 C6 3 10 1 0 119.523 -0.077 0.015 -0.001 0.340 C6 N5 #5 C4 1 10 3 0 119.523 -0.077 0.020 0.000 -0.021 C4 N5 #5 C9_ 3 10 1 0 124.300 4.700 0.015 0.060 0.340 C9_ N5 #5 C4 1 10 3 0 124.300 4.700 0.018 -0.004 -0.021 C6 N5 #5 C9_ 1 10 1 0 114.308 -3.601 0.020 -0.011 0.063 C9_ N5 #5 C6 1 10 1 0 114.308 -3.601 0.018 -0.010 0.063 N5 C6 #6 C7 10 1 1 0 109.551 -0.409 0.020 -0.007 0.338 C7 C6 #6 N5 1 1 10 0 109.551 -0.409 0.021 -0.004 0.187 N5 C6 #6 H61 10 1 5 0 111.360 3.714 0.020 0.049 0.261 H61 C6 #6 N5 5 1 10 0 111.360 3.714 0.002 0.001 0.043 N5 C6 #6 H62 10 1 5 0 108.007 0.361 0.020 0.005 0.261 H62 C6 #6 N5 5 1 10 0 108.007 0.361 0.003 0.000 0.043 C7 C6 #6 H61 1 1 5 0 109.866 -0.683 0.021 -0.008 0.227 H61 C6 #6 C7 5 1 1 0 109.866 -0.683 0.002 0.000 0.070 C7 C6 #6 H62 1 1 5 0 110.578 0.029 0.021 0.000 0.227 H62 C6 #6 C7 5 1 1 0 110.578 0.029 0.003 0.000 0.070 H61 C6 #6 H62 5 1 5 0 107.447 -1.389 0.002 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.447 -1.389 0.003 -0.001 0.115 C6 C7 #7 C8 1 1 1 0 111.271 1.663 0.021 0.018 0.206 C8 C7 #7 C6 1 1 1 0 111.271 1.663 0.024 0.021 0.206 C6 C7 #7 H71 1 1 5 0 109.360 -1.189 0.021 -0.014 0.227 H71 C7 #7 C6 5 1 1 0 109.360 -1.189 0.004 -0.001 0.070 C6 C7 #7 H72 1 1 5 0 110.017 -0.532 0.021 -0.006 0.227 H72 C7 #7 C6 5 1 1 0 110.017 -0.532 0.002 0.000 0.070 C8 C7 #7 H71 1 1 5 0 108.888 -1.661 0.024 -0.023 0.227 H71 C7 #7 C8 5 1 1 0 108.888 -1.661 0.004 -0.001 0.070 C8 C7 #7 H72 1 1 5 0 109.942 -0.607 0.024 -0.008 0.227 H72 C7 #7 C8 5 1 1 0 109.942 -0.607 0.002 0.000 0.070 H71 C7 #7 H72 5 1 5 0 107.268 -1.568 0.004 -0.002 0.115 H72 C7 #7 H71 5 1 5 0 107.268 -1.568 0.002 -0.001 0.115 C7 C8 #8 C9 1 1 1 0 111.767 2.159 0.024 0.027 0.206 C9 C8 #8 C7 1 1 1 0 111.767 2.159 0.026 0.029 0.206 C7 C8 #8 H81 1 1 5 0 109.831 -0.718 0.024 -0.010 0.227 H81 C8 #8 C7 5 1 1 0 109.831 -0.718 0.003 0.000 0.070 C7 C8 #8 H82 1 1 5 0 109.155 -1.394 0.024 -0.019 0.227 H82 C8 #8 C7 5 1 1 0 109.155 -1.394 0.004 -0.001 0.070 C9 C8 #8 H81 1 1 5 0 109.825 -0.724 0.026 -0.011 0.227 H81 C8 #8 C9 5 1 1 0 109.825 -0.724 0.003 0.000 0.070 C9 C8 #8 H82 1 1 5 0 109.128 -1.421 0.026 -0.021 0.227 H82 C8 #8 C9 5 1 1 0 109.128 -1.421 0.004 -0.001 0.070 H81 C8 #8 H82 5 1 5 0 107.011 -1.825 0.003 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 107.011 -1.825 0.004 -0.002 0.115 C8 C9 #9 C9_ 1 1 1 0 110.571 0.963 0.026 0.013 0.206 C9_ C9 #9 C8 1 1 1 0 110.571 0.963 0.028 0.014 0.206 C8 C9 #9 H91 1 1 5 0 109.092 -1.457 0.026 -0.022 0.227 H91 C9 #9 C8 5 1 1 0 109.092 -1.457 0.005 -0.001 0.070 C8 C9 #9 H92 1 1 5 0 109.346 -1.203 0.026 -0.018 0.227 H92 C9 #9 C8 5 1 1 0 109.346 -1.203 0.003 -0.001 0.070 C9_ C9 #9 H91 1 1 5 0 110.136 -0.413 0.028 -0.007 0.227 H91 C9 #9 C9_ 5 1 1 0 110.136 -0.413 0.005 0.000 0.070 C9_ C9 #9 H92 1 1 5 0 110.805 0.256 0.028 0.004 0.227 H92 C9 #9 C9_ 5 1 1 0 110.805 0.256 0.003 0.000 0.070 H91 C9 #9 H92 5 1 5 0 106.801 -2.035 0.005 -0.003 0.115 H92 C9 #9 H91 5 1 5 0 106.801 -2.035 0.003 -0.002 0.115 N1 C9_ #10 N5 40 1 10 0 111.248 2.712 0.008 0.017 0.300 N5 C9_ #10 N1 10 1 40 0 111.248 2.712 0.018 0.036 0.300 N1 C9_ #10 C9 40 1 1 0 111.492 2.814 0.008 0.018 0.300 C9 C9_ #10 N1 1 1 40 0 111.492 2.814 0.028 0.060 0.300 N1 C9_ #10 H92_ 40 1 5 0 108.798 -1.072 0.008 -0.008 0.335 H92_ C9_ #10 N1 5 1 40 0 108.798 -1.072 0.005 0.000 0.023 N5 C9_ #10 C9 10 1 1 0 108.922 -1.038 0.018 -0.016 0.338 C9 C9_ #10 N5 1 1 10 0 108.922 -1.038 0.028 -0.014 0.187 N5 C9_ #10 H92_ 10 1 5 0 106.613 -1.033 0.018 -0.012 0.261 H92_ C9_ #10 N5 5 1 10 0 106.613 -1.033 0.005 -0.001 0.043 C9 C9_ #10 H92_ 1 1 5 0 109.641 -0.908 0.028 -0.015 0.227 H92_ C9_ #10 C9 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070 C3 C11 #11 O12 2 3 7 1 123.206 0.583 0.021 0.006 0.214 O12 C11 #11 C3 7 3 2 1 123.206 0.583 0.006 0.007 0.794 C3 C11 #11 N13 2 3 10 1 116.476 4.755 0.021 0.073 0.298 N13 C11 #11 C3 10 3 2 1 116.476 4.755 -0.010 -0.070 0.600 O12 C11 #11 N13 7 3 10 0 120.317 -6.835 0.006 -0.074 0.771 N13 C11 #11 O12 10 3 7 0 120.317 -6.835 -0.010 0.059 0.353 C11 N13 #13 H131 3 10 28 0 119.213 -1.064 -0.010 0.004 0.137 H131 N13 #13 C11 28 10 3 0 119.213 -1.064 -0.006 0.001 0.066 C11 N13 #13 H132 3 10 28 0 121.234 0.957 -0.010 -0.003 0.137 H132 N13 #13 C11 28 10 3 0 121.234 0.957 0.004 0.001 0.066 H131 N13 #13 H132 28 10 28 0 119.552 3.922 -0.006 -0.005 0.081 H132 N13 #13 H131 28 10 28 0 119.552 3.922 0.004 0.003 0.081 N1 C18 #15 H181 40 1 5 0 111.589 1.719 0.013 0.019 0.335 H181 C18 #15 N1 5 1 40 0 111.589 1.719 0.002 0.000 0.023 N1 C18 #15 H182 40 1 5 0 110.153 0.283 0.013 0.003 0.335 H182 C18 #15 N1 5 1 40 0 110.153 0.283 0.002 0.000 0.023 N1 C18 #15 H183 40 1 5 0 110.764 0.894 0.013 0.010 0.335 H183 C18 #15 N1 5 1 40 0 110.764 0.894 0.003 0.000 0.023 H181 C18 #15 H182 5 1 5 0 108.366 -0.470 0.002 0.000 0.115 H182 C18 #15 H181 5 1 5 0 108.366 -0.470 0.002 0.000 0.115 H181 C18 #15 H183 5 1 5 0 107.356 -1.480 0.002 -0.001 0.115 H183 C18 #15 H181 5 1 5 0 107.356 -1.480 0.003 -0.001 0.115 H182 C18 #15 H183 5 1 5 0 108.502 -0.334 0.002 0.000 0.115 H183 C18 #15 H182 5 1 5 0 108.502 -0.334 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4044 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C9_ C18 #15 2 40 1 1 5.613 0.021 0.030 C2 N1 C18 C9_ #10 2 40 1 1 -5.623 0.021 0.030 C9_ N1 C18 C2 #2 1 40 1 2 5.376 0.019 0.030 N1 C2 C3 H2 #16 40 2 2 5 0.441 0.000 0.012 N1 C2 H2 C3 #3 40 2 5 2 -0.396 0.000 0.012 C3 C2 H2 N1 #1 2 2 5 40 0.421 0.000 0.012 C2 C3 C4 C11 #11 2 2 3 3 1.215 0.001 0.020 C2 C3 C11 C4 #4 2 2 3 3 -1.231 0.001 0.020 C4 C3 C11 C2 #2 3 2 3 2 1.321 0.001 0.020 C3 C4 N5 O17 #14 2 3 10 7 0.313 0.000 0.116 C3 C4 O17 N5 #5 2 3 7 10 -0.319 0.000 0.116 N5 C4 O17 C3 #3 10 3 7 2 0.327 0.000 0.116 C4 N5 C6 C9_ #10 3 10 1 1 13.549 0.060 0.015 C4 N5 C9_ C6 #6 3 10 1 1 -14.287 0.067 0.015 C6 N5 C9_ C4 #4 1 10 1 3 12.926 0.055 0.015 C3 C11 O12 N13 #13 2 3 7 10 0.137 0.000 0.116 C3 C11 N13 O12 #12 2 3 10 7 -0.128 0.000 0.116 O12 C11 N13 C3 #3 7 3 10 2 0.133 0.000 0.116 C11 N13 H131 H132 #27 3 10 28 28 -0.275 0.000 0.015 C11 N13 H132 H131 #26 3 10 28 28 0.280 0.000 0.015 H131 N13 H132 C11 #11 28 10 28 3 -0.276 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2462 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 40 2 2 3 0 -1.665 0.010 0.000 12.000 0.000 N1 C2 #2 C3 #3 C11 40 2 2 3 0 179.715 0.000 0.000 12.000 0.000 N1 C9_ #10 N5 #5 C4 40 1 10 3 0 -20.777 0.732 0.000 0.000 1.000 N1 C9_ #10 N5 #5 C6 40 1 10 1 0 174.933 0.005 0.000 0.000 0.300 N1 C9_ #10 C9 #9 C8 40 1 1 1 0 178.648 0.000 0.000 0.000 0.300 N1 C9_ #10 C9 #9 H91 40 1 1 5 0 58.003 0.001 0.000 0.000 0.300 N1 C9_ #10 C9 #9 H92 40 1 1 5 0 -59.945 0.000 0.000 0.000 0.300 C2 N1 #1 C9_ #10 N5 2 40 1 10 0 19.583 0.190 0.000 0.000 0.250 C2 N1 #1 C9_ #10 C9 2 40 1 1 0 -102.222 0.200 0.000 0.000 0.250 C2 N1 #1 C9_ #10 H92_ 2 40 1 5 0 136.738 0.205 0.000 0.000 0.250 C2 N1 #1 C18 #15 H181 2 40 1 5 0 -161.759 0.053 0.000 0.000 0.250 C2 N1 #1 C18 #15 H182 2 40 1 5 0 77.831 0.051 0.000 0.000 0.250 C2 N1 #1 C18 #15 H183 2 40 1 5 0 -42.213 0.050 0.000 0.000 0.250 C2 C3 #3 C4 #4 N5 2 2 3 10 1 1.088 0.380 0.000 1.599 0.380 C2 C3 #3 C4 #4 O17 2 2 3 7 1 -178.551 0.001 0.362 1.978 0.000 C2 C3 #3 C11 #11 O12 2 2 3 7 1 -1.743 0.364 0.362 1.978 0.000 C2 C3 #3 C11 #11 N13 2 2 3 10 1 178.410 0.002 0.000 1.599 0.380 C3 C2 #2 N1 #1 C9_ 2 2 40 1 0 -9.760 0.106 0.000 3.700 0.000 C3 C2 #2 N1 #1 C18 2 2 40 1 0 176.825 0.011 0.000 3.700 0.000 C3 C4 #4 N5 #5 C6 2 3 10 1 2 174.778 0.050 0.000 6.000 0.000 C3 C4 #4 N5 #5 C9_ 2 3 10 1 2 11.253 0.228 0.000 6.000 0.000 C3 C11 #11 N13 #13 H131 2 3 10 28 2 -179.952 0.000 0.000 6.561 0.294 C3 C11 #11 N13 #13 H132 2 3 10 28 2 -0.273 0.294 0.000 6.561 0.294 C4 C3 #3 C2 #2 H2 3 2 2 5 0 177.822 0.017 0.000 12.000 0.000 C4 C3 #3 C11 #11 O12 3 2 3 7 1 179.757 0.000 0.000 2.500 0.000 C4 C3 #3 C11 #11 N13 3 2 3 10 1 -0.090 0.000 0.000 2.500 0.000 C4 N5 #5 C6 #6 C7 3 10 1 1 0 -104.373 0.899 -0.884 0.578 0.818 C4 N5 #5 C6 #6 H61 3 10 1 5 0 17.369 -2.198 -2.334 1.517 -0.065 C4 N5 #5 C6 #6 H62 3 10 1 5 0 135.120 0.360 -2.334 1.517 -0.065 C4 N5 #5 C9_ #10 C9 3 10 1 1 0 102.510 0.863 -0.884 0.578 0.818 C4 N5 #5 C9_ #10 H92_ 3 10 1 5 0 -139.255 0.314 -2.334 1.517 -0.065 N5 C4 #4 C3 #3 C11 10 3 2 3 1 179.608 0.000 0.000 2.500 0.000 N5 C6 #6 C7 #7 C8 10 1 1 1 0 -53.388 0.009 0.000 0.000 0.300 N5 C6 #6 C7 #7 H71 10 1 1 5 0 66.943 0.014 0.000 0.000 0.418 N5 C6 #6 C7 #7 H72 10 1 1 5 0 -175.485 0.006 0.000 0.000 0.418 N5 C9_ #10 N1 #1 C18 10 1 40 1 0 -166.714 0.029 0.000 0.000 0.250 N5 C9_ #10 C9 #9 C8 10 1 1 1 0 55.506 0.004 0.000 0.000 0.300 N5 C9_ #10 C9 #9 H91 10 1 1 5 0 -65.140 0.008 0.000 0.000 0.418 N5 C9_ #10 C9 #9 H92 10 1 1 5 0 176.913 0.003 0.000 0.000 0.418 C6 N5 #5 C4 #4 O17 1 10 3 7 0 -5.592 -0.431 -0.491 6.218 0.000 C6 N5 #5 C9_ #10 C9 1 10 1 1 0 -61.779 0.001 0.000 0.000 0.300 C6 N5 #5 C9_ #10 H92_ 1 10 1 5 0 56.456 0.006 0.000 0.000 0.706 C6 C7 #7 C8 #8 C9 1 1 1 1 0 50.989 0.513 0.103 0.681 0.332 C6 C7 #7 C8 #8 H81 1 1 1 5 0 173.144 0.002 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H82 1 1 1 5 0 -69.823 -0.108 0.639 -0.630 0.264 C7 C6 #6 N5 #5 C9_ 1 1 10 1 0 60.731 0.000 0.000 0.000 0.300 C7 C8 #8 C9 #9 C9_ 1 1 1 1 0 -51.965 0.520 0.103 0.681 0.332 C7 C8 #8 C9 #9 H91 1 1 1 5 0 69.301 -0.104 0.639 -0.630 0.264 C7 C8 #8 C9 #9 H92 1 1 1 5 0 -174.231 0.001 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H61 1 1 1 5 0 -176.022 0.001 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H62 1 1 1 5 0 65.542 -0.065 0.639 -0.630 0.264 C8 C9 #9 C9_ #10 H92_ 1 1 1 5 0 -60.806 -0.005 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H71 1 1 1 5 0 -69.620 -0.106 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H72 1 1 1 5 0 173.129 0.002 0.639 -0.630 0.264 C9 C9_ #10 N1 #1 C18 1 1 40 1 0 71.481 0.022 0.000 0.000 0.250 C9_ N1 #1 C2 #2 H2 1 40 2 5 0 170.724 0.096 0.000 3.700 0.000 C9_ N1 #1 C18 #15 H181 1 40 1 5 0 24.548 0.160 0.000 0.000 0.250 C9_ N1 #1 C18 #15 H182 1 40 1 5 0 -95.862 0.163 0.000 0.000 0.250 C9_ N1 #1 C18 #15 H183 1 40 1 5 0 144.094 0.163 0.000 0.000 0.250 C9_ N5 #5 C4 #4 O17 1 10 3 7 0 -169.117 0.217 -0.491 6.218 0.000 C9_ N5 #5 C6 #6 H61 1 10 1 5 0 -177.528 0.003 0.000 0.000 0.706 C9_ N5 #5 C6 #6 H62 1 10 1 5 0 -59.776 0.000 0.000 0.000 0.706 C9_ C9 #9 C8 #8 H81 1 1 1 5 0 -174.124 0.001 0.639 -0.630 0.264 C9_ C9 #9 C8 #8 H82 1 1 1 5 0 68.863 -0.099 0.639 -0.630 0.264 C11 C3 #3 C2 #2 H2 3 2 2 5 0 -0.799 0.002 0.000 12.000 0.000 C11 C3 #3 C4 #4 O17 3 2 3 7 1 -0.031 0.000 0.000 2.500 0.000 O12 C11 #11 N13 #13 H131 7 3 10 28 0 0.196 0.827 1.168 4.857 -0.341 O12 C11 #11 N13 #13 H132 7 3 10 28 0 179.875 0.000 1.168 4.857 -0.341 C18 N1 #1 C2 #2 H2 1 40 2 5 0 -2.691 0.008 0.000 3.700 0.000 C18 N1 #1 C9_ #10 H92_ 1 40 1 5 0 -49.558 0.018 0.000 0.000 0.250 H61 C6 #6 C7 #7 H71 5 1 1 5 0 -55.692 -0.720 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H72 5 1 1 5 0 61.881 -0.868 0.284 -1.386 0.314 H62 C6 #6 C7 #7 H71 5 1 1 5 0 -174.128 -0.006 0.284 -1.386 0.314 H62 C6 #6 C7 #7 H72 5 1 1 5 0 -56.555 -0.742 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H81 5 1 1 5 0 52.535 -0.633 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H82 5 1 1 5 0 169.568 -0.020 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H81 5 1 1 5 0 -64.716 -0.926 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H82 5 1 1 5 0 52.317 -0.627 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H91 5 1 1 5 0 -52.858 -0.642 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H92 5 1 1 5 0 63.611 -0.904 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H91 5 1 1 5 0 -169.872 -0.019 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H92 5 1 1 5 0 -53.403 -0.657 0.284 -1.386 0.314 H91 C9 #9 C9_ #10 H92_ 5 1 1 5 0 178.549 0.000 0.284 -1.386 0.314 H92 C9 #9 C9_ #10 H92_ 5 1 1 5 0 60.601 -0.840 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.5361 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -63.606 27.045 60.315 -33.270 -92.777 2.127 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.805 2.032 3.280 -1.248 -45.010 3.938 0.070 N5 #5 C2 #2 2.738 3.490 5.198 -1.708 2.949 4.055 0.068 C6 #6 N1 #1 3.720 -0.062 0.133 -0.195 -16.617 3.914 0.070 C6 #6 C2 #2 4.192 -0.064 0.046 -0.111 -1.175 4.075 0.067 C6 #6 C3 #3 3.803 -0.050 0.159 -0.209 0.559 4.075 0.067 C7 #7 N1 #1 4.278 -0.056 0.022 -0.078 0.000 3.914 0.070 C7 #7 C3 #3 4.583 -0.047 0.014 -0.061 0.000 4.075 0.067 C7 #7 C4 #4 3.378 0.096 0.478 -0.382 0.000 3.961 0.068 C8 #8 N1 #1 3.819 -0.069 0.096 -0.164 0.000 3.914 0.070 C8 #8 C4 #4 3.997 -0.067 0.060 -0.128 0.000 3.961 0.068 C8 #8 N5 #5 2.864 1.488 2.542 -1.054 0.000 3.914 0.070 C9 #9 C2 #2 3.409 0.160 0.585 -0.425 0.000 4.075 0.067 C9 #9 C3 #3 3.829 -0.054 0.146 -0.200 0.000 4.075 0.067 C9 #9 C4 #4 3.406 0.072 0.433 -0.362 0.000 3.961 0.068 C9 #9 C6 #6 2.925 1.194 2.123 -0.928 0.000 3.938 0.068 C9_ #10 C3 #3 2.912 1.867 3.033 -1.166 1.620 4.075 0.067 C9_ #10 C7 #7 2.924 1.201 2.131 -0.931 0.000 3.938 0.068 C11 #11 N1 #1 3.740 -0.061 0.134 -0.195 -33.905 3.938 0.070 C11 #11 N5 #5 3.858 -0.069 0.091 -0.160 -25.904 3.938 0.070 C11 #11 C9_ #10 4.396 -0.051 0.017 -0.068 30.772 3.961 0.068 O12 #12 N1 #1 4.177 -0.050 0.015 -0.065 37.535 3.717 0.070 O12 #12 C2 #2 2.799 1.704 2.769 -1.065 2.491 3.916 0.061 O12 #12 C4 #4 3.755 -0.066 0.071 -0.136 -22.969 3.776 0.066 N13 #13 C2 #2 3.630 -0.010 0.269 -0.279 2.707 4.055 0.068 N13 #13 C4 #4 2.943 1.138 2.056 -0.918 -40.980 3.938 0.070 N13 #13 N5 #5 4.320 -0.054 0.018 -0.072 40.133 3.890 0.072 O17 #14 N1 #1 4.039 -0.057 0.024 -0.081 38.802 3.717 0.070 O17 #14 C2 #2 3.525 -0.016 0.226 -0.242 1.985 3.916 0.061 O17 #14 C6 #6 2.770 1.247 2.187 -0.940 -15.107 3.747 0.067 O17 #14 C7 #7 3.678 -0.066 0.084 -0.150 0.000 3.747 0.067 O17 #14 C9_ #10 3.630 -0.064 0.099 -0.164 -25.814 3.747 0.067 O17 #14 C11 #11 2.953 0.565 1.212 -0.647 -29.102 3.776 0.066 O17 #14 N13 #13 2.661 1.923 3.135 -1.212 55.853 3.717 0.070 C18 #15 C3 #3 3.733 -0.036 0.200 -0.236 0.700 4.075 0.067 C18 #15 C4 #4 4.263 -0.058 0.026 -0.084 17.495 3.961 0.068 C18 #15 N5 #5 3.734 -0.063 0.127 -0.190 -16.039 3.914 0.070 C18 #15 C8 #8 4.508 -0.044 0.012 -0.056 0.000 3.938 0.068 C18 #15 C9 #9 3.118 0.478 1.094 -0.616 0.000 3.938 0.068 H2 #16 C4 #4 3.419 -0.023 0.059 -0.082 6.629 3.633 0.027 H2 #16 N5 #5 3.824 -0.025 0.012 -0.037 -8.488 3.563 0.030 H2 #16 C9_ #10 3.411 -0.024 0.055 -0.080 7.224 3.599 0.028 H2 #16 C11 #11 2.629 0.668 1.112 -0.445 8.585 3.633 0.027 H2 #16 O12 #12 2.487 0.487 0.922 -0.435 -11.192 3.280 0.036 H2 #16 C18 #15 2.600 0.695 1.154 -0.459 5.203 3.599 0.028 H61 #17 C3 #3 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H61 #17 C4 #4 2.565 0.883 1.403 -0.520 0.000 3.633 0.027 H61 #17 C8 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H61 #17 C9_ #10 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028 H61 #17 O17 #14 2.366 0.913 1.510 -0.598 0.000 3.280 0.036 H62 #18 C4 #4 3.233 0.000 0.117 -0.117 0.000 3.633 0.027 H62 #18 C8 #8 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H62 #18 C9 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H62 #18 C9_ #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028 H71 #19 C4 #4 3.268 -0.007 0.103 -0.110 0.000 3.633 0.027 H71 #19 N5 #5 2.740 0.329 0.655 -0.326 0.000 3.563 0.030 H71 #19 C9 #9 2.848 0.200 0.457 -0.256 0.000 3.599 0.028 H71 #19 C9_ #10 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H71 #19 O17 #14 3.390 -0.035 0.024 -0.058 0.000 3.280 0.036 H71 #19 H61 #17 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H71 #19 H62 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H72 #20 N5 #5 3.388 -0.026 0.056 -0.083 0.000 3.563 0.030 H72 #20 C9 #9 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H72 #20 C9_ #10 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028 H72 #20 H61 #17 2.510 0.040 0.168 -0.129 0.000 2.970 0.022 H72 #20 H62 #18 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H81 #21 N5 #5 3.834 -0.025 0.011 -0.037 0.000 3.563 0.030 H81 #21 C6 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H81 #21 C9_ #10 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H81 #21 H71 #19 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H81 #21 H72 #20 2.530 0.031 0.154 -0.122 0.000 2.970 0.022 H82 #22 N5 #5 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030 H82 #22 C6 #6 2.841 0.208 0.468 -0.260 0.000 3.599 0.028 H82 #22 C9_ #10 2.826 0.226 0.496 -0.269 0.000 3.599 0.028 H82 #22 H62 #18 2.702 -0.010 0.070 -0.080 0.000 2.970 0.022 H82 #22 H71 #19 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #22 H72 #20 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H91 #23 N1 #1 2.721 0.363 0.704 -0.341 0.000 3.563 0.030 H91 #23 C2 #2 3.262 0.026 0.157 -0.131 0.000 3.793 0.025 H91 #23 C3 #3 3.542 -0.019 0.058 -0.077 0.000 3.793 0.025 H91 #23 C4 #4 3.293 -0.010 0.094 -0.104 0.000 3.633 0.027 H91 #23 N5 #5 2.730 0.346 0.680 -0.334 0.000 3.563 0.030 H91 #23 C6 #6 3.362 -0.021 0.066 -0.087 0.000 3.599 0.028 H91 #23 C7 #7 2.849 0.199 0.455 -0.256 0.000 3.599 0.028 H91 #23 C18 #15 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H91 #23 H71 #19 2.721 -0.012 0.064 -0.076 0.000 2.970 0.022 H91 #23 H81 #21 2.445 0.075 0.228 -0.153 0.000 2.970 0.022 H91 #23 H82 #22 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H92 #24 N1 #1 2.745 0.320 0.642 -0.322 0.000 3.563 0.030 H92 #24 C2 #2 3.858 -0.024 0.020 -0.044 0.000 3.793 0.025 H92 #24 N5 #5 3.391 -0.027 0.056 -0.082 0.000 3.563 0.030 H92 #24 C7 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H92 #24 C18 #15 2.839 0.210 0.472 -0.261 0.000 3.599 0.028 H92 #24 H81 #21 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H92 #24 H82 #22 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H92_ #25 C2 #2 3.260 0.026 0.158 -0.132 0.000 3.793 0.025 H92_ #25 C3 #3 3.770 -0.025 0.027 -0.051 0.000 3.793 0.025 H92_ #25 C4 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H92_ #25 C6 #6 2.632 0.601 1.025 -0.425 0.000 3.599 0.028 H92_ #25 C7 #7 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H92_ #25 C8 #8 2.767 0.311 0.619 -0.308 0.000 3.599 0.028 H92_ #25 C18 #15 2.667 0.510 0.901 -0.390 0.000 3.599 0.028 H92_ #25 H62 #18 2.393 0.113 0.288 -0.175 0.000 2.970 0.022 H92_ #25 H82 #22 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H92_ #25 H91 #23 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H92_ #25 H92 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H131 #26 C3 #3 3.350 -0.031 0.038 -0.069 0.780 3.403 0.031 H131 #26 O12 #12 2.478 -0.019 0.016 -0.035 -20.778 2.443 0.019 H132 #27 C3 #3 2.593 0.395 0.760 -0.365 1.004 3.403 0.031 H132 #27 C4 #4 2.548 0.339 0.688 -0.349 29.111 3.299 0.033 H132 #27 O17 #14 1.889 0.194 0.396 -0.202 -36.126 2.443 0.019 H181 #28 C2 #2 3.371 0.000 0.106 -0.106 0.000 3.793 0.025 H181 #28 C9 #9 3.153 0.011 0.144 -0.133 0.000 3.599 0.028 H181 #28 C9_ #10 2.582 0.753 1.232 -0.480 0.000 3.599 0.028 H181 #28 H92 #24 2.708 -0.010 0.069 -0.079 0.000 2.970 0.022 H181 #28 H92_ #25 2.333 0.174 0.380 -0.207 0.000 2.970 0.022 H182 #29 C2 #2 2.910 0.281 0.554 -0.274 0.000 3.793 0.025 H182 #29 C9 #9 3.171 0.007 0.135 -0.128 0.000 3.599 0.028 H182 #29 C9_ #10 3.039 0.053 0.222 -0.169 0.000 3.599 0.028 H182 #29 H2 #16 2.855 -0.020 0.036 -0.056 0.000 2.970 0.022 H182 #29 H92 #24 2.672 -0.005 0.081 -0.086 0.000 2.970 0.022 H183 #30 C2 #2 2.691 0.749 1.200 -0.451 0.000 3.793 0.025 H183 #30 C3 #3 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H183 #30 C9_ #10 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H183 #30 H2 #16 2.469 0.060 0.204 -0.144 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEDCIY : 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE 9909908401 MOL halgren O E = 42.3396 G = 8.16E-07 MMFF94S New Structure Name/Conformational Index: DEDCIY RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 9 8 EXOCYCLIC MULT BOND 10 11 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7 N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5 H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570 N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177 C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569 C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150 H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000 H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.33964 Bond Stretching 2.46969 Angle Bending 13.56179 Out-of-Plane Bending 0.00361 Stretch-Bend -0.76493 Bond Torsion Rotatable Bonds -0.18640 Ring Bonds 5.09415 Total Torsion 4.90776 Nonbonded vdW Repulsion 39.45112 vdW Attraction -23.29517 Net vdW 16.15595 Electrostatic 6.00579 RMS gradient = 3.18E-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 ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 37 0 1.722 1.721 0.001 0.000 3.378 CL2 #2 C3 #8 12 37 0 1.717 1.721 -0.004 0.003 3.378 CL3 #3 C8 #13 12 1 0 1.782 1.773 0.009 0.017 2.974 O1 #4 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950 N1 #5 C4 #9 10 37 0 1.390 1.395 -0.005 0.009 5.482 N1 #5 C7 #12 10 3 0 1.392 1.369 0.023 0.218 5.829 N1 #5 H1 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663 C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.359 5.573 C1 #6 C6 #11 37 37 0 1.399 1.374 0.025 0.239 5.573 C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.167 5.573 C2 #7 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #8 C4 #9 37 37 0 1.385 1.374 0.011 0.045 5.573 C4 #9 C5 #10 37 37 0 1.397 1.374 0.023 0.195 5.573 C5 #10 C6 #11 37 37 0 1.387 1.374 0.013 0.068 5.573 C5 #10 C8 #13 37 1 0 1.509 1.486 0.023 0.179 4.957 C6 #11 H6 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #12 C8 #13 3 1 0 1.550 1.492 0.058 0.899 4.190 C8 #13 C9 #14 1 1 0 1.520 1.508 0.012 0.046 4.258 C9 #14 H91 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H92 #19 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #14 H93 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.4697 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 N1 #5 C7 37 10 3 0 111.659 118.596 -6.937 1.131 1.023 C4 N1 #5 H1 37 10 28 0 125.138 118.227 6.911 0.626 0.628 C7 N1 #5 H1 3 10 28 0 123.201 120.277 2.924 0.106 0.575 CL1 C1 #6 C2 12 37 37 0 119.283 118.495 0.788 0.013 0.950 CL1 C1 #6 C6 12 37 37 0 119.268 118.495 0.773 0.012 0.950 C2 C1 #6 C6 37 37 37 0 121.449 119.977 1.472 0.031 0.669 C1 C2 #7 C3 37 37 37 0 119.951 119.977 -0.026 0.000 0.669 C1 C2 #7 H2 37 37 5 0 119.926 120.571 -0.645 0.005 0.563 C3 C2 #7 H2 37 37 5 0 120.122 120.571 -0.449 0.002 0.563 CL2 C3 #8 C2 12 37 37 0 120.337 118.495 1.842 0.070 0.950 CL2 C3 #8 C4 12 37 37 0 121.483 118.495 2.988 0.182 0.950 C2 C3 #8 C4 37 37 37 0 118.179 119.977 -1.798 0.048 0.669 N1 C4 #9 C3 10 37 37 0 128.199 117.918 10.281 2.205 1.025 N1 C4 #9 C5 10 37 37 0 109.741 117.918 -8.177 1.588 1.025 C3 C4 #9 C5 37 37 37 0 122.058 119.977 2.081 0.063 0.669 C4 C5 #10 C6 37 37 37 0 120.287 119.977 0.310 0.001 0.669 C4 C5 #10 C8 37 37 1 0 109.414 120.419 -11.005 2.296 0.803 C6 C5 #10 C8 37 37 1 0 130.298 120.419 9.879 1.600 0.803 C1 C6 #11 C5 37 37 37 0 118.075 119.977 -1.902 0.054 0.669 C1 C6 #11 H6 37 37 5 0 120.846 120.571 0.275 0.001 0.563 C5 C6 #11 H6 37 37 5 0 121.076 120.571 0.505 0.003 0.563 O1 C7 #12 N1 7 3 10 0 124.886 127.152 -2.266 0.104 0.907 O1 C7 #12 C8 7 3 1 0 127.870 124.410 3.460 0.240 0.938 N1 C7 #12 C8 10 3 1 0 107.241 112.735 -5.494 0.676 0.984 CL3 C8 #13 C5 12 1 37 0 109.956 109.030 0.926 0.020 1.076 CL3 C8 #13 C7 12 1 3 0 108.351 106.064 2.287 0.128 1.136 CL3 C8 #13 C9 12 1 1 0 111.071 108.679 2.392 0.130 1.056 C5 C8 #13 C7 37 1 3 0 101.927 109.833 -7.906 1.462 1.011 C5 C8 #13 C9 37 1 1 0 113.840 108.617 5.223 0.436 0.756 C7 C8 #13 C9 3 1 1 0 111.237 107.517 3.720 0.230 0.777 C8 C9 #14 H91 1 1 5 0 111.307 110.549 0.758 0.008 0.636 C8 C9 #14 H92 1 1 5 0 111.141 110.549 0.592 0.005 0.636 C8 C9 #14 H93 1 1 5 0 111.704 110.549 1.155 0.018 0.636 H91 C9 #14 H92 5 1 5 0 107.018 108.836 -1.818 0.038 0.516 H91 C9 #14 H93 5 1 5 0 108.035 108.836 -0.801 0.007 0.516 H92 C9 #14 H93 5 1 5 0 107.418 108.836 -1.418 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 13.5618 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 N1 #5 C7 37 10 3 0 111.659 -6.937 -0.005 0.024 0.300 C7 N1 #5 C4 3 10 37 0 111.659 -6.937 0.023 -0.122 0.300 C4 N1 #5 H1 37 10 28 0 125.138 6.911 -0.005 -0.024 0.300 H1 N1 #5 C4 28 10 37 0 125.138 6.911 -0.003 -0.006 0.100 C7 N1 #5 H1 3 10 28 0 123.201 2.924 0.023 0.023 0.137 H1 N1 #5 C7 28 10 3 0 123.201 2.924 -0.003 -0.002 0.066 CL1 C1 #6 C2 12 37 37 0 119.283 0.788 0.001 0.001 0.500 C2 C1 #6 CL1 37 37 12 0 119.283 0.788 0.031 0.018 0.300 CL1 C1 #6 C6 12 37 37 0 119.268 0.773 0.001 0.001 0.500 C6 C1 #6 CL1 37 37 12 0 119.268 0.773 0.025 0.015 0.300 C2 C1 #6 C6 37 37 37 0 121.449 1.472 0.031 -0.047 -0.411 C6 C1 #6 C2 37 37 37 0 121.449 1.472 0.025 -0.038 -0.411 C1 C2 #7 C3 37 37 37 0 119.951 -0.026 0.031 0.001 -0.411 C3 C2 #7 C1 37 37 37 0 119.951 -0.026 0.021 0.001 -0.411 C1 C2 #7 H2 37 37 5 0 119.926 -0.645 0.031 -0.012 0.250 H2 C2 #7 C1 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279 C3 C2 #7 H2 37 37 5 0 120.122 -0.449 0.021 -0.006 0.250 H2 C2 #7 C3 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279 CL2 C3 #8 C2 12 37 37 0 120.337 1.842 -0.004 -0.008 0.500 C2 C3 #8 CL2 37 37 12 0 120.337 1.842 0.021 0.029 0.300 CL2 C3 #8 C4 12 37 37 0 121.483 2.988 -0.004 -0.014 0.500 C4 C3 #8 CL2 37 37 12 0 121.483 2.988 0.011 0.024 0.300 C2 C3 #8 C4 37 37 37 0 118.179 -1.798 0.021 0.039 -0.411 C4 C3 #8 C2 37 37 37 0 118.179 -1.798 0.011 0.020 -0.411 N1 C4 #9 C3 10 37 37 0 128.199 10.281 -0.005 -0.036 0.300 C3 C4 #9 N1 37 37 10 0 128.199 10.281 0.011 0.083 0.300 N1 C4 #9 C5 10 37 37 0 109.741 -8.177 -0.005 0.029 0.300 C5 C4 #9 N1 37 37 10 0 109.741 -8.177 0.023 -0.139 0.300 C3 C4 #9 C5 37 37 37 0 122.058 2.081 0.011 -0.023 -0.411 C5 C4 #9 C3 37 37 37 0 122.058 2.081 0.023 -0.048 -0.411 C4 C5 #10 C6 37 37 37 0 120.287 0.310 0.023 -0.007 -0.411 C6 C5 #10 C4 37 37 37 0 120.287 0.310 0.013 -0.004 -0.411 C4 C5 #10 C8 37 37 1 0 109.414 -11.005 0.023 -0.194 0.311 C8 C5 #10 C4 1 37 37 0 109.414 -11.005 0.023 -0.308 0.485 C6 C5 #10 C8 37 37 1 0 130.298 9.879 0.013 0.102 0.311 C8 C5 #10 C6 1 37 37 0 130.298 9.879 0.023 0.276 0.485 C1 C6 #11 C5 37 37 37 0 118.075 -1.902 0.025 0.049 -0.411 C5 C6 #11 C1 37 37 37 0 118.075 -1.902 0.013 0.026 -0.411 C1 C6 #11 H6 37 37 5 0 120.846 0.275 0.025 0.004 0.250 H6 C6 #11 C1 5 37 37 0 120.846 0.275 0.002 0.000 0.279 C5 C6 #11 H6 37 37 5 0 121.076 0.505 0.013 0.004 0.250 H6 C6 #11 C5 5 37 37 0 121.076 0.505 0.002 0.001 0.279 O1 C7 #12 N1 7 3 10 0 124.886 -2.266 -0.001 0.006 0.771 N1 C7 #12 O1 10 3 7 0 124.886 -2.266 0.023 -0.047 0.353 O1 C7 #12 C8 7 3 1 0 127.870 3.460 -0.001 -0.011 0.856 C8 C7 #12 O1 1 3 7 0 127.870 3.460 0.058 0.077 0.154 N1 C7 #12 C8 10 3 1 0 107.241 -5.494 0.023 -0.235 0.732 C8 C7 #12 N1 1 3 10 0 107.241 -5.494 0.058 -0.178 0.223 CL3 C8 #13 C5 12 1 37 0 109.956 0.926 0.009 0.011 0.500 C5 C8 #13 CL3 37 1 12 0 109.956 0.926 0.023 0.016 0.300 CL3 C8 #13 C7 12 1 3 0 108.351 2.287 0.009 0.026 0.500 C7 C8 #13 CL3 3 1 12 0 108.351 2.287 0.058 0.100 0.300 CL3 C8 #13 C9 12 1 1 0 111.071 2.392 0.009 0.021 0.386 C9 C8 #13 CL3 1 1 12 0 111.071 2.392 0.012 0.013 0.176 C5 C8 #13 C7 37 1 3 0 101.927 -7.906 0.023 -0.137 0.300 C7 C8 #13 C5 3 1 37 0 101.927 -7.906 0.058 -0.344 0.300 C5 C8 #13 C9 37 1 1 0 113.840 5.223 0.023 0.078 0.260 C9 C8 #13 C5 1 1 37 0 113.840 5.223 0.012 0.025 0.152 C7 C8 #13 C9 3 1 1 0 111.237 3.720 0.058 0.050 0.092 C9 C8 #13 C7 1 1 3 0 111.237 3.720 0.012 0.025 0.211 C8 C9 #14 H91 1 1 5 0 111.307 0.758 0.012 0.005 0.227 H91 C9 #14 C8 5 1 1 0 111.307 0.758 0.003 0.000 0.070 C8 C9 #14 H92 1 1 5 0 111.141 0.592 0.012 0.004 0.227 H92 C9 #14 C8 5 1 1 0 111.141 0.592 0.004 0.000 0.070 C8 C9 #14 H93 1 1 5 0 111.704 1.155 0.012 0.008 0.227 H93 C9 #14 C8 5 1 1 0 111.704 1.155 0.003 0.001 0.070 H91 C9 #14 H92 5 1 5 0 107.018 -1.818 0.003 -0.002 0.115 H92 C9 #14 H91 5 1 5 0 107.018 -1.818 0.004 -0.002 0.115 H91 C9 #14 H93 5 1 5 0 108.035 -0.801 0.003 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 108.035 -0.801 0.003 -0.001 0.115 H92 C9 #14 H93 5 1 5 0 107.418 -1.418 0.004 -0.001 0.115 H93 C9 #14 H92 5 1 5 0 107.418 -1.418 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7649 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C7 H1 #17 37 10 3 28 -0.301 0.000 0.015 C4 N1 H1 C7 #12 37 10 28 3 0.342 0.000 0.015 C7 N1 H1 C4 #9 3 10 28 37 -0.334 0.000 0.015 CL1 C1 C2 C6 #11 12 37 37 37 0.000 0.000 0.035 CL1 C1 C6 C2 #7 12 37 37 37 0.000 0.000 0.035 C2 C1 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035 C1 C2 C3 H2 #15 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 CL2 C3 C2 C4 #9 12 37 37 37 -0.209 0.000 0.035 CL2 C3 C4 C2 #7 12 37 37 37 0.211 0.000 0.035 C2 C3 C4 CL2 #2 37 37 37 12 -0.204 0.000 0.035 N1 C4 C3 C5 #10 10 37 37 37 -0.355 0.000 0.035 N1 C4 C5 C3 #8 10 37 37 37 0.296 0.000 0.035 C3 C4 C5 N1 #5 37 37 37 10 -0.329 0.000 0.035 C4 C5 C6 C8 #13 37 37 37 1 0.267 0.000 0.040 C4 C5 C8 C6 #11 37 37 1 37 -0.244 0.000 0.040 C6 C5 C8 C4 #9 37 37 1 37 0.302 0.000 0.040 C1 C6 C5 H6 #16 37 37 37 5 -0.498 0.000 0.015 C1 C6 H6 C5 #10 37 37 5 37 0.512 0.000 0.015 C5 C6 H6 C1 #6 37 37 5 37 -0.514 0.000 0.015 O1 C7 N1 C8 #13 7 3 10 1 -0.582 0.001 0.129 O1 C7 C8 N1 #5 7 3 1 10 0.605 0.001 0.129 N1 C7 C8 O1 #4 10 3 1 7 -0.500 0.001 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0036 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 C2 #7 C3 12 37 37 37 0 -179.958 0.000 0.000 7.000 0.000 CL1 C1 #6 C2 #7 H2 12 37 37 5 0 0.065 0.000 0.000 7.000 0.000 CL1 C1 #6 C6 #11 C5 12 37 37 37 0 179.977 0.000 0.000 7.000 0.000 CL1 C1 #6 C6 #11 H6 12 37 37 5 0 -0.604 0.001 0.000 7.000 0.000 CL2 C3 #8 C2 #7 C1 12 37 37 37 0 179.778 0.000 0.000 7.000 0.000 CL2 C3 #8 C2 #7 H2 12 37 37 5 0 -0.245 0.000 0.000 7.000 0.000 CL2 C3 #8 C4 #9 N1 12 37 37 10 0 -0.225 0.000 0.000 7.000 0.000 CL2 C3 #8 C4 #9 C5 12 37 37 37 0 -179.807 0.000 0.000 7.000 0.000 CL3 C8 #13 C5 #10 C4 12 1 37 37 0 113.582 0.194 0.000 0.000 0.200 CL3 C8 #13 C5 #10 C6 12 1 37 37 0 -66.098 0.005 0.000 0.000 0.200 CL3 C8 #13 C7 #12 O1 12 1 3 7 0 65.963 0.343 0.000 0.400 0.400 CL3 C8 #13 C7 #12 N1 12 1 3 10 0 -114.671 0.625 0.000 0.400 0.300 CL3 C8 #13 C9 #14 H91 12 1 1 5 0 -59.266 0.068 0.678 -0.602 0.398 CL3 C8 #13 C9 #14 H92 12 1 1 5 0 -178.452 0.000 0.678 -0.602 0.398 CL3 C8 #13 C9 #14 H93 12 1 1 5 0 61.592 0.035 0.678 -0.602 0.398 O1 C7 #12 N1 #5 C4 7 3 10 37 0 178.424 0.005 0.000 6.000 0.000 O1 C7 #12 N1 #5 H1 7 3 10 28 0 -1.216 0.829 1.168 4.857 -0.341 O1 C7 #12 C8 #13 C5 7 3 1 37 0 -178.087 0.001 0.000 0.400 0.400 O1 C7 #12 C8 #13 C9 7 3 1 1 0 -56.400 0.740 0.825 0.139 0.325 N1 C4 #9 C3 #8 C2 10 37 37 37 0 179.535 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 10 37 37 37 0 -179.584 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 C8 10 37 37 1 5 0.699 0.001 0.000 6.000 0.000 N1 C7 #12 C8 #13 C5 10 3 1 37 5 1.279 0.000 0.000 0.000 0.000 N1 C7 #12 C8 #13 C9 10 3 1 1 0 122.966 1.682 -0.763 1.244 0.986 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.014 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C8 37 37 37 1 0 179.598 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.021 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 H6 37 37 37 5 0 179.441 0.001 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.046 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C3 C4 #9 N1 #5 C7 37 37 10 3 0 -179.431 0.001 0.000 6.000 0.000 C3 C4 #9 N1 #5 H1 37 37 10 28 0 0.201 0.000 0.000 6.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.066 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C8 37 37 37 1 0 -179.651 0.000 0.000 7.000 0.000 C4 N1 #5 C7 #12 C8 37 10 3 1 5 -0.966 0.002 0.000 6.000 0.000 C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H6 37 37 37 5 0 -179.470 0.001 0.000 7.000 0.000 C4 C5 #10 C8 #13 C7 37 37 1 3 5 -1.191 0.000 0.000 0.000 0.000 C4 C5 #10 C8 #13 C9 37 37 1 1 0 -121.065 0.329 0.000 0.449 0.000 C5 C4 #9 N1 #5 C7 37 37 10 3 0 0.192 0.000 0.000 6.000 0.000 C5 C4 #9 N1 #5 H1 37 37 10 28 0 179.824 0.000 0.000 6.000 0.000 C5 C8 #13 C9 #14 H91 37 1 1 5 0 175.975 0.004 0.000 0.000 0.389 C5 C8 #13 C9 #14 H92 37 1 1 5 0 56.789 0.003 0.000 0.000 0.389 C5 C8 #13 C9 #14 H93 37 1 1 5 0 -63.167 0.003 0.000 0.000 0.389 C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C6 C5 #10 C8 #13 C7 37 37 1 3 0 179.129 0.000 0.000 0.000 0.200 C6 C5 #10 C8 #13 C9 37 37 1 1 0 59.255 0.332 0.000 0.449 0.000 C7 C8 #13 C9 #14 H91 3 1 1 5 0 61.511 -0.144 -0.256 0.058 0.000 C7 C8 #13 C9 #14 H92 3 1 1 5 0 -57.675 -0.155 -0.256 0.058 0.000 C7 C8 #13 C9 #14 H93 3 1 1 5 0 -177.631 0.000 -0.256 0.058 0.000 C8 C5 #10 C6 #11 H6 1 37 37 5 0 0.180 0.000 0.000 7.000 0.000 C8 C7 #12 N1 #5 H1 1 3 10 28 0 179.394 0.001 -0.259 5.934 1.326 TOTAL TORSION STRAIN ENERGY = 4.9078 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.975 16.156 39.451 -23.295 6.006 -0.186 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 CL3 #3 3.262 0.211 0.959 -0.748 12.429 3.845 0.128 N1 #5 CL2 #2 3.163 0.986 2.255 -1.269 7.504 3.995 0.139 N1 #5 CL3 #3 3.588 -0.030 0.532 -0.562 10.859 3.995 0.139 C1 #6 CL2 #2 4.009 -0.131 0.207 -0.338 -1.922 4.142 0.136 C1 #6 CL3 #3 4.639 -0.098 0.031 -0.130 -3.635 4.142 0.136 C1 #6 N1 #5 4.126 -0.067 0.054 -0.121 -7.698 4.055 0.068 C2 #7 N1 #5 3.718 -0.038 0.202 -0.239 5.424 4.055 0.068 C3 #8 CL1 #1 4.001 -0.130 0.212 -0.342 -1.926 4.142 0.136 C3 #8 CL3 #3 4.801 -0.084 0.020 -0.103 -3.514 4.142 0.136 C4 #9 CL1 #1 4.472 -0.115 0.051 -0.165 -1.521 4.142 0.136 C4 #9 CL3 #3 3.601 0.088 0.767 -0.678 -2.314 4.142 0.136 C4 #9 O1 #4 3.469 0.006 0.273 -0.268 -4.719 3.916 0.061 C4 #9 C1 #6 2.750 4.619 6.669 -2.051 1.842 4.193 0.068 C5 #10 CL1 #1 3.975 -0.127 0.230 -0.357 1.571 4.142 0.136 C5 #10 CL2 #2 4.019 -0.132 0.200 -0.332 1.555 4.142 0.136 C5 #10 O1 #4 3.573 -0.030 0.191 -0.221 5.622 3.916 0.061 C5 #10 C2 #7 2.785 4.097 5.990 -1.894 1.891 4.193 0.068 C6 #11 CL2 #2 4.549 -0.107 0.040 -0.148 1.917 4.142 0.136 C6 #11 CL3 #3 3.402 0.495 1.474 -0.980 3.138 4.142 0.136 C6 #11 N1 #5 3.587 0.009 0.311 -0.302 5.619 4.055 0.068 C6 #11 C3 #8 2.831 3.486 5.192 -1.706 -2.295 4.193 0.068 C7 #12 CL2 #2 4.541 -0.097 0.029 -0.126 -7.284 4.038 0.136 C7 #12 C1 #6 4.685 -0.044 0.012 -0.055 7.063 4.095 0.067 C7 #12 C2 #7 4.655 -0.045 0.013 -0.058 -6.024 4.095 0.067 C7 #12 C3 #8 3.646 -0.002 0.283 -0.285 6.786 4.095 0.067 C7 #12 C6 #11 3.750 -0.036 0.202 -0.238 -5.594 4.095 0.067 C8 #13 C1 #6 3.850 -0.056 0.136 -0.193 5.590 4.075 0.067 C8 #13 C2 #7 4.274 -0.061 0.036 -0.097 -5.697 4.075 0.067 C8 #13 C3 #8 3.698 -0.027 0.224 -0.251 5.816 4.075 0.067 C9 #14 O1 #4 3.090 0.222 0.688 -0.466 0.000 3.747 0.067 C9 #14 N1 #5 3.485 -0.002 0.296 -0.298 0.000 3.914 0.070 C9 #14 C1 #6 4.550 -0.049 0.016 -0.064 0.000 4.075 0.067 C9 #14 C4 #9 3.501 0.073 0.430 -0.357 0.000 4.075 0.067 C9 #14 C6 #11 3.267 0.381 0.939 -0.558 0.000 4.075 0.067 H2 #15 CL1 #1 2.845 0.611 1.201 -0.590 -2.284 3.713 0.053 H2 #15 CL2 #2 2.860 0.568 1.139 -0.571 -2.273 3.713 0.053 H2 #15 C4 #9 3.376 -0.001 0.104 -0.105 1.276 3.793 0.025 H2 #15 C5 #10 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025 H2 #15 C6 #11 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H6 #16 CL1 #1 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053 H6 #16 CL3 #3 3.382 -0.024 0.169 -0.193 -4.209 3.713 0.053 H6 #16 C2 #7 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025 H6 #16 C3 #8 3.918 -0.024 0.016 -0.040 2.222 3.793 0.025 H6 #16 C4 #9 3.406 -0.005 0.094 -0.099 1.265 3.793 0.025 H6 #16 C8 #13 2.932 0.120 0.332 -0.212 6.195 3.599 0.028 H6 #16 C9 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H1 #17 CL2 #2 2.913 -0.027 0.011 -0.038 -7.339 2.681 0.032 H1 #17 C3 #8 2.841 0.079 0.282 -0.203 5.642 3.403 0.031 H1 #17 C5 #10 3.250 -0.028 0.056 -0.085 -4.007 3.403 0.031 H1 #17 C8 #13 3.347 -0.032 0.025 -0.057 13.416 3.276 0.033 H91 #18 CL3 #3 2.937 0.378 0.860 -0.481 0.000 3.713 0.053 H91 #18 O1 #4 2.917 0.000 0.155 -0.155 0.000 3.280 0.036 H91 #18 C5 #10 3.486 -0.014 0.071 -0.085 0.000 3.793 0.025 H91 #18 C7 #12 2.806 0.285 0.578 -0.293 0.000 3.633 0.027 H92 #19 CL3 #3 3.708 -0.053 0.053 -0.106 0.000 3.713 0.053 H92 #19 O1 #4 3.324 -0.036 0.030 -0.066 0.000 3.280 0.036 H92 #19 N1 #5 3.464 -0.029 0.042 -0.071 0.000 3.563 0.030 H92 #19 C4 #9 3.484 -0.014 0.071 -0.086 0.000 3.793 0.025 H92 #19 C5 #10 2.790 0.490 0.848 -0.358 0.000 3.793 0.025 H92 #19 C6 #11 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025 H92 #19 C7 #12 2.773 0.337 0.653 -0.316 0.000 3.633 0.027 H93 #20 CL3 #3 2.963 0.326 0.781 -0.455 0.000 3.713 0.053 H93 #20 C4 #9 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025 H93 #20 C5 #10 2.846 0.380 0.695 -0.315 0.000 3.793 0.025 H93 #20 C6 #11 3.101 0.098 0.279 -0.182 0.000 3.793 0.025 H93 #20 C7 #12 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H93 #20 H6 #16 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEDSIO : 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL 9909908401 MOL halgren O E = 1.3838 G = 5.42E-07 MMFF94S New Structure Name/Conformational Index: DEDSIO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3 C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4 C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1 H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5 H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5 H112 #29 5 H113 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC H112 #29 HC H113 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577 C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044 C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430 C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.38380 Bond Stretching 1.73655 Angle Bending 9.43244 Out-of-Plane Bending 0.01114 Stretch-Bend -0.07367 Bond Torsion Rotatable Bonds 0.99959 Ring Bonds 1.37279 Total Torsion 2.37237 Nonbonded vdW Repulsion 38.83103 vdW Attraction -26.35809 Net vdW 12.47294 Electrostatic -24.56797 RMS gradient = 2.83E-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 ---------------------------------------------------------------------------------------- I1 #1 C4 #7 14 1 0 2.131 2.090 0.041 0.189 1.706 N1 #2 C1 #4 10 3 0 1.369 1.369 0.000 0.000 5.829 N1 #2 C3 #6 10 20 0 1.479 1.456 0.023 0.158 4.240 N1 #2 C5 #8 10 4 0 1.347 1.345 0.002 0.002 6.824 O1 #3 C1 #4 7 3 0 1.210 1.222 -0.012 0.149 12.950 C1 #4 C2 #5 3 20 0 1.535 1.530 0.005 0.005 3.298 C2 #5 C3 #6 20 20 0 1.544 1.526 0.018 0.079 3.663 C2 #5 H21 #17 20 5 0 1.092 1.093 -0.001 0.001 4.852 C2 #5 H22 #18 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #6 C4 #7 20 1 0 1.528 1.504 0.024 0.180 4.650 C3 #6 H3 #19 20 5 0 1.100 1.093 0.007 0.019 4.852 C4 #7 H41 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #7 H42 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #8 C6 #9 4 4 0 1.200 1.200 0.000 0.000 15.206 C6 #9 C7 #10 4 3 1 1.438 1.438 0.000 0.000 5.135 C7 #10 O2 #11 3 7 0 1.220 1.222 -0.002 0.003 12.950 C7 #10 O3 #12 3 6 0 1.354 1.355 -0.001 0.001 5.801 O3 #12 C8 #13 6 1 0 1.449 1.418 0.031 0.337 5.047 C8 #13 C9 #14 1 1 0 1.533 1.508 0.025 0.178 4.258 C8 #13 C10 #15 1 1 0 1.536 1.508 0.028 0.232 4.258 C8 #13 C11 #16 1 1 0 1.533 1.508 0.025 0.178 4.258 C9 #14 H91 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H93 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #15 H101 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #15 H102 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #15 H103 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #16 H111 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #16 H112 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #16 H113 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.7366 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 3 10 20 4 94.199 93.349 0.850 0.022 1.371 C1 N1 #2 C5 3 10 4 0 132.077 130.236 1.841 0.063 0.864 C3 N1 #2 C5 20 10 4 0 133.630 131.702 1.928 0.066 0.816 N1 C1 #4 O1 10 3 7 0 132.095 127.152 4.943 0.469 0.907 N1 C1 #4 C2 10 3 20 4 92.424 92.724 -0.300 0.003 1.338 O1 C1 #4 C2 7 3 20 0 135.478 129.492 5.986 0.537 0.713 C1 C2 #5 C3 3 20 20 4 85.411 88.961 -3.550 0.432 1.524 C1 C2 #5 H21 3 20 5 0 114.025 112.989 1.036 0.015 0.624 C1 C2 #5 H22 3 20 5 0 113.592 112.989 0.603 0.005 0.624 C3 C2 #5 H21 20 20 5 0 117.386 113.940 3.446 0.143 0.564 C3 C2 #5 H22 20 20 5 0 115.006 113.940 1.066 0.014 0.564 H21 C2 #5 H22 5 20 5 0 109.698 109.107 0.591 0.003 0.439 N1 C3 #6 C2 10 20 20 4 87.931 87.497 0.434 0.006 1.468 N1 C3 #6 C4 10 20 1 0 114.891 110.057 4.834 0.545 1.100 N1 C3 #6 H3 10 20 5 0 109.777 112.010 -2.233 0.074 0.663 C2 C3 #6 C4 20 20 1 0 122.233 113.313 8.920 0.821 0.502 C2 C3 #6 H3 20 20 5 0 111.358 113.940 -2.582 0.084 0.564 C4 C3 #6 H3 1 20 5 0 108.932 114.057 -5.125 0.249 0.417 I1 C4 #7 C3 14 1 20 0 114.547 107.718 6.829 0.994 1.021 I1 C4 #7 H41 14 1 5 0 108.564 113.019 -4.455 0.228 0.508 I1 C4 #7 H42 14 1 5 0 108.989 113.019 -4.030 0.186 0.508 C3 C4 #7 H41 20 1 5 0 108.751 111.000 -2.249 0.079 0.706 C3 C4 #7 H42 20 1 5 0 109.417 111.000 -1.583 0.039 0.706 H41 C4 #7 H42 5 1 5 0 106.245 108.836 -2.591 0.077 0.516 N1 C5 #8 C6 10 4 4 0 179.579 180.000 -0.421 0.002 0.486 C5 C6 #9 C7 4 4 3 1 179.706 180.000 -0.294 0.001 0.427 C6 C7 #10 O2 4 3 7 1 120.643 120.852 -0.209 0.001 1.126 C6 C7 #10 O3 4 3 6 1 111.850 111.750 0.100 0.000 1.269 O2 C7 #10 O3 7 3 6 0 127.507 124.425 3.082 0.235 1.155 C7 O3 #12 C8 3 6 1 0 120.609 108.055 12.554 2.909 0.923 O3 C8 #13 C9 6 1 1 0 111.277 108.133 3.144 0.210 0.992 O3 C8 #13 C10 6 1 1 0 104.778 108.133 -3.355 0.251 0.992 O3 C8 #13 C11 6 1 1 0 111.285 108.133 3.152 0.211 0.992 C9 C8 #13 C10 1 1 1 0 108.643 109.608 -0.965 0.018 0.851 C9 C8 #13 C11 1 1 1 0 111.900 109.608 2.292 0.096 0.851 C10 C8 #13 C11 1 1 1 0 108.645 109.608 -0.963 0.017 0.851 C8 C9 #14 H91 1 1 5 0 111.337 110.549 0.788 0.009 0.636 C8 C9 #14 H92 1 1 5 0 110.781 110.549 0.232 0.001 0.636 C8 C9 #14 H93 1 1 5 0 111.915 110.549 1.366 0.026 0.636 H91 C9 #14 H92 5 1 5 0 108.554 108.836 -0.282 0.001 0.516 H91 C9 #14 H93 5 1 5 0 107.398 108.836 -1.438 0.024 0.516 H92 C9 #14 H93 5 1 5 0 106.653 108.836 -2.183 0.055 0.516 C8 C10 #15 H101 1 1 5 0 111.827 110.549 1.278 0.023 0.636 C8 C10 #15 H102 1 1 5 0 110.816 110.549 0.267 0.001 0.636 C8 C10 #15 H103 1 1 5 0 110.816 110.549 0.267 0.001 0.636 H101 C10 #15 H102 5 1 5 0 108.411 108.836 -0.425 0.002 0.516 H101 C10 #15 H103 5 1 5 0 108.412 108.836 -0.424 0.002 0.516 H102 C10 #15 H103 5 1 5 0 106.362 108.836 -2.474 0.070 0.516 C8 C11 #16 H111 1 1 5 0 111.922 110.549 1.373 0.026 0.636 C8 C11 #16 H112 1 1 5 0 111.335 110.549 0.786 0.009 0.636 C8 C11 #16 H113 1 1 5 0 110.779 110.549 0.230 0.001 0.636 H111 C11 #16 H112 5 1 5 0 107.406 108.836 -1.430 0.023 0.516 H111 C11 #16 H113 5 1 5 0 106.651 108.836 -2.185 0.055 0.516 H112 C11 #16 H113 5 1 5 0 108.544 108.836 -0.292 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 9.4324 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 3 10 20 4 94.199 0.850 0.000 0.000 0.300 C3 N1 #2 C1 20 10 3 4 94.199 0.850 0.023 0.015 0.300 C1 N1 #2 C5 3 10 4 0 132.077 1.841 0.000 0.000 0.300 C5 N1 #2 C1 4 10 3 0 132.077 1.841 0.002 0.003 0.300 C3 N1 #2 C5 20 10 4 0 133.630 1.928 0.023 0.034 0.300 C5 N1 #2 C3 4 10 20 0 133.630 1.928 0.002 0.003 0.300 N1 C1 #4 O1 10 3 7 0 132.095 4.943 0.000 -0.001 0.353 O1 C1 #4 N1 7 3 10 0 132.095 4.943 -0.012 -0.120 0.771 N1 C1 #4 C2 10 3 20 4 92.424 -0.300 0.000 0.000 0.300 C2 C1 #4 N1 20 3 10 4 92.424 -0.300 0.005 -0.001 0.300 O1 C1 #4 C2 7 3 20 0 135.478 5.986 -0.012 -0.162 0.865 C2 C1 #4 O1 20 3 7 0 135.478 5.986 0.005 -0.012 -0.181 C1 C2 #5 C3 3 20 20 4 85.411 -3.550 0.005 -0.025 0.607 C3 C2 #5 C1 20 20 3 4 85.411 -3.550 0.018 -0.069 0.437 C1 C2 #5 H21 3 20 5 0 114.025 1.036 0.005 -0.001 -0.049 H21 C2 #5 C1 5 20 3 0 114.025 1.036 -0.001 -0.001 0.171 C1 C2 #5 H22 3 20 5 0 113.592 0.603 0.005 0.000 -0.049 H22 C2 #5 C1 5 20 3 0 113.592 0.603 0.001 0.000 0.171 C3 C2 #5 H21 20 20 5 0 117.386 3.446 0.018 0.012 0.079 H21 C2 #5 C3 5 20 20 0 117.386 3.446 -0.001 -0.001 0.101 C3 C2 #5 H22 20 20 5 0 115.006 1.066 0.018 0.004 0.079 H22 C2 #5 C3 5 20 20 0 115.006 1.066 0.001 0.000 0.101 H21 C2 #5 H22 5 20 5 0 109.698 0.591 -0.001 0.000 0.182 H22 C2 #5 H21 5 20 5 0 109.698 0.591 0.001 0.000 0.182 N1 C3 #6 C2 10 20 20 4 87.931 0.434 0.023 0.008 0.300 C2 C3 #6 N1 20 20 10 4 87.931 0.434 0.018 0.006 0.300 N1 C3 #6 C4 10 20 1 0 114.891 4.834 0.023 0.085 0.300 C4 C3 #6 N1 1 20 10 0 114.891 4.834 0.024 0.086 0.300 N1 C3 #6 H3 10 20 5 0 109.777 -2.233 0.023 -0.039 0.300 H3 C3 #6 N1 5 20 10 0 109.777 -2.233 0.007 -0.004 0.100 C2 C3 #6 C4 20 20 1 0 122.233 8.920 0.018 0.002 0.004 C4 C3 #6 C2 1 20 20 0 122.233 8.920 0.024 0.095 0.179 C2 C3 #6 H3 20 20 5 0 111.358 -2.582 0.018 -0.009 0.079 H3 C3 #6 C2 5 20 20 0 111.358 -2.582 0.007 -0.005 0.101 C4 C3 #6 H3 1 20 5 0 108.932 -5.125 0.024 -0.089 0.290 H3 C3 #6 C4 5 20 1 0 108.932 -5.125 0.007 -0.009 0.098 I1 C4 #7 C3 14 1 20 0 114.547 6.829 0.041 0.350 0.500 C3 C4 #7 I1 20 1 14 0 114.547 6.829 0.024 0.122 0.300 I1 C4 #7 H41 14 1 5 0 108.564 -4.455 0.041 -0.160 0.350 H41 C4 #7 I1 5 1 14 0 108.564 -4.455 0.003 -0.002 0.050 I1 C4 #7 H42 14 1 5 0 108.989 -4.030 0.041 -0.145 0.350 H42 C4 #7 I1 5 1 14 0 108.989 -4.030 0.003 -0.002 0.050 C3 C4 #7 H41 20 1 5 0 108.751 -2.249 0.024 -0.044 0.327 H41 C4 #7 C3 5 1 20 0 108.751 -2.249 0.003 -0.001 0.069 C3 C4 #7 H42 20 1 5 0 109.417 -1.583 0.024 -0.031 0.327 H42 C4 #7 C3 5 1 20 0 109.417 -1.583 0.003 -0.001 0.069 H41 C4 #7 H42 5 1 5 0 106.245 -2.591 0.003 -0.002 0.115 H42 C4 #7 H41 5 1 5 0 106.245 -2.591 0.003 -0.003 0.115 C6 C7 #10 O2 4 3 7 1 120.643 -0.209 0.000 0.000 0.300 O2 C7 #10 C6 7 3 4 1 120.643 -0.209 -0.002 0.000 0.300 C6 C7 #10 O3 4 3 6 1 111.850 0.100 0.000 0.000 0.300 O3 C7 #10 C6 6 3 4 1 111.850 0.100 -0.001 0.000 0.300 O2 C7 #10 O3 7 3 6 0 127.507 3.082 -0.002 -0.008 0.578 O3 C7 #10 O2 6 3 7 0 127.507 3.082 -0.001 -0.004 0.494 C7 O3 #12 C8 3 6 1 0 120.609 12.554 -0.001 -0.009 0.252 C8 O3 #12 C7 1 6 3 0 120.609 12.554 0.031 -0.152 -0.153 O3 C8 #13 C9 6 1 1 0 111.277 3.144 0.031 0.104 0.417 C9 C8 #13 O3 1 1 6 0 111.277 3.144 0.025 0.034 0.173 O3 C8 #13 C10 6 1 1 0 104.778 -3.355 0.031 -0.111 0.417 C10 C8 #13 O3 1 1 6 0 104.778 -3.355 0.028 -0.041 0.173 O3 C8 #13 C11 6 1 1 0 111.285 3.152 0.031 0.104 0.417 C11 C8 #13 O3 1 1 6 0 111.285 3.152 0.025 0.034 0.173 C9 C8 #13 C10 1 1 1 0 108.643 -0.965 0.025 -0.012 0.206 C10 C8 #13 C9 1 1 1 0 108.643 -0.965 0.028 -0.014 0.206 C9 C8 #13 C11 1 1 1 0 111.900 2.292 0.025 0.029 0.206 C11 C8 #13 C9 1 1 1 0 111.900 2.292 0.025 0.029 0.206 C10 C8 #13 C11 1 1 1 0 108.645 -0.963 0.028 -0.014 0.206 C11 C8 #13 C10 1 1 1 0 108.645 -0.963 0.025 -0.012 0.206 C8 C9 #14 H91 1 1 5 0 111.337 0.788 0.025 0.011 0.227 H91 C9 #14 C8 5 1 1 0 111.337 0.788 0.002 0.000 0.070 C8 C9 #14 H92 1 1 5 0 110.781 0.232 0.025 0.003 0.227 H92 C9 #14 C8 5 1 1 0 110.781 0.232 0.003 0.000 0.070 C8 C9 #14 H93 1 1 5 0 111.915 1.366 0.025 0.019 0.227 H93 C9 #14 C8 5 1 1 0 111.915 1.366 0.001 0.000 0.070 H91 C9 #14 H92 5 1 5 0 108.554 -0.282 0.002 0.000 0.115 H92 C9 #14 H91 5 1 5 0 108.554 -0.282 0.003 0.000 0.115 H91 C9 #14 H93 5 1 5 0 107.398 -1.438 0.002 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 107.398 -1.438 0.001 -0.001 0.115 H92 C9 #14 H93 5 1 5 0 106.653 -2.183 0.003 -0.002 0.115 H93 C9 #14 H92 5 1 5 0 106.653 -2.183 0.001 -0.001 0.115 C8 C10 #15 H101 1 1 5 0 111.827 1.278 0.028 0.021 0.227 H101 C10 #15 C8 5 1 1 0 111.827 1.278 0.002 0.000 0.070 C8 C10 #15 H102 1 1 5 0 110.816 0.267 0.028 0.004 0.227 H102 C10 #15 C8 5 1 1 0 110.816 0.267 0.003 0.000 0.070 C8 C10 #15 H103 1 1 5 0 110.816 0.267 0.028 0.004 0.227 H103 C10 #15 C8 5 1 1 0 110.816 0.267 0.003 0.000 0.070 H101 C10 #15 H102 5 1 5 0 108.411 -0.425 0.002 0.000 0.115 H102 C10 #15 H101 5 1 5 0 108.411 -0.425 0.003 0.000 0.115 H101 C10 #15 H103 5 1 5 0 108.412 -0.424 0.002 0.000 0.115 H103 C10 #15 H101 5 1 5 0 108.412 -0.424 0.003 0.000 0.115 H102 C10 #15 H103 5 1 5 0 106.362 -2.474 0.003 -0.002 0.115 H103 C10 #15 H102 5 1 5 0 106.362 -2.474 0.003 -0.002 0.115 C8 C11 #16 H111 1 1 5 0 111.922 1.373 0.025 0.019 0.227 H111 C11 #16 C8 5 1 1 0 111.922 1.373 0.001 0.000 0.070 C8 C11 #16 H112 1 1 5 0 111.335 0.786 0.025 0.011 0.227 H112 C11 #16 C8 5 1 1 0 111.335 0.786 0.002 0.000 0.070 C8 C11 #16 H113 1 1 5 0 110.779 0.230 0.025 0.003 0.227 H113 C11 #16 C8 5 1 1 0 110.779 0.230 0.003 0.000 0.070 H111 C11 #16 H112 5 1 5 0 107.406 -1.430 0.001 0.000 0.115 H112 C11 #16 H111 5 1 5 0 107.406 -1.430 0.002 -0.001 0.115 H111 C11 #16 H113 5 1 5 0 106.651 -2.185 0.001 -0.001 0.115 H113 C11 #16 H111 5 1 5 0 106.651 -2.185 0.003 -0.002 0.115 H112 C11 #16 H113 5 1 5 0 108.544 -0.292 0.002 0.000 0.115 H113 C11 #16 H112 5 1 5 0 108.544 -0.292 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0737 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C5 #8 3 10 20 4 -2.418 0.002 0.015 C1 N1 C5 C3 #6 3 10 4 20 3.249 0.003 0.015 C3 N1 C5 C1 #4 20 10 4 3 -3.332 0.004 0.015 N1 C1 O1 C2 #5 10 3 7 20 -0.511 0.001 0.129 N1 C1 C2 O1 #3 10 3 20 7 0.379 0.000 0.129 O1 C1 C2 N1 #2 7 3 20 10 -0.541 0.001 0.129 C6 C7 O2 O3 #12 4 3 7 6 0.120 0.000 0.130 C6 C7 O3 O2 #11 4 3 6 7 -0.111 0.000 0.130 O2 C7 O3 C6 #9 7 3 6 4 0.130 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0111 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 C4 #7 C3 #6 N1 14 1 20 10 0 53.988 0.009 0.000 0.000 0.350 I1 C4 #7 C3 #6 C2 14 1 20 20 0 -50.225 0.022 0.000 0.000 0.350 I1 C4 #7 C3 #6 H3 14 1 20 5 0 177.595 0.001 0.000 0.000 0.350 N1 C1 #4 C2 #5 C3 10 3 20 20 4 -1.413 -0.300 0.000 0.000 -0.300 N1 C1 #4 C2 #5 H21 10 3 20 5 0 116.585 -0.298 0.000 0.000 -0.300 N1 C1 #4 C2 #5 H22 10 3 20 5 0 -116.734 -0.298 0.000 0.000 -0.300 N1 C3 #6 C2 #5 C1 10 20 20 3 4 1.307 0.000 0.000 0.000 0.000 N1 C3 #6 C2 #5 H21 10 20 20 5 0 -113.427 0.194 0.000 0.000 0.200 N1 C3 #6 C2 #5 H22 10 20 20 5 0 115.236 0.197 0.000 0.000 0.200 N1 C3 #6 C4 #7 H41 10 20 1 5 0 175.633 0.005 0.000 0.000 0.350 N1 C3 #6 C4 #7 H42 10 20 1 5 0 -68.715 0.018 0.000 0.000 0.350 O1 C1 #4 N1 #2 C3 7 3 10 20 0 -178.015 0.007 0.000 6.000 0.000 O1 C1 #4 N1 #2 C5 7 3 10 4 0 -1.273 0.003 0.000 6.000 0.000 O1 C1 #4 C2 #5 C3 7 3 20 20 0 178.046 0.000 0.000 0.000 0.000 O1 C1 #4 C2 #5 H21 7 3 20 5 0 -63.956 -0.001 0.000 0.000 -0.131 O1 C1 #4 C2 #5 H22 7 3 20 5 0 62.725 -0.001 0.000 0.000 -0.131 C1 N1 #2 C3 #6 C2 3 10 20 20 4 -1.465 0.000 0.000 0.000 0.000 C1 N1 #2 C3 #6 C4 3 10 20 1 0 -126.327 0.000 0.000 0.000 0.000 C1 N1 #2 C3 #6 H3 3 10 20 5 0 110.516 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 3 20 20 1 0 119.675 0.200 0.000 0.000 0.200 C1 C2 #5 C3 #6 H3 3 20 20 5 0 -109.145 0.076 0.000 0.000 0.083 C2 C1 #4 N1 #2 C3 20 3 10 20 4 1.474 0.004 0.000 6.000 0.000 C2 C1 #4 N1 #2 C5 20 3 10 4 0 178.216 0.006 0.000 6.000 0.000 C2 C3 #6 N1 #2 C5 20 20 10 4 0 -178.124 0.000 0.000 0.000 0.000 C2 C3 #6 C4 #7 H41 20 20 1 5 0 71.420 0.031 0.000 0.000 0.361 C2 C3 #6 C4 #7 H42 20 20 1 5 0 -172.928 0.012 0.000 0.000 0.361 C4 C3 #6 N1 #2 C5 1 20 10 4 0 57.014 0.000 0.000 0.000 0.000 C4 C3 #6 C2 #5 H21 1 20 20 5 0 4.941 0.409 0.067 0.081 0.347 C4 C3 #6 C2 #5 H22 1 20 20 5 0 -126.396 0.403 0.067 0.081 0.347 C5 N1 #2 C3 #6 H3 4 10 20 5 0 -66.143 0.000 0.000 0.000 0.000 C6 C7 #10 O3 #12 C8 4 3 6 1 2 179.961 0.000 0.000 5.500 0.000 C7 O3 #12 C8 #13 C9 3 6 1 1 0 -62.808 -0.397 -0.547 0.000 0.320 C7 O3 #12 C8 #13 C10 3 6 1 1 0 179.965 0.000 -0.547 0.000 0.320 C7 O3 #12 C8 #13 C11 3 6 1 1 0 62.732 -0.397 -0.547 0.000 0.320 O2 C7 #10 O3 #12 C8 7 3 6 1 0 0.102 -0.253 0.682 7.184 -0.935 O3 C8 #13 C9 #14 H91 6 1 1 5 0 -170.876 0.038 -0.654 1.072 0.279 O3 C8 #13 C9 #14 H92 6 1 1 5 0 -49.971 0.110 -0.654 1.072 0.279 O3 C8 #13 C9 #14 H93 6 1 1 5 0 68.914 0.504 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H101 6 1 1 5 0 179.996 0.000 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H102 6 1 1 5 0 58.916 0.291 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H103 6 1 1 5 0 -58.921 0.291 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H111 6 1 1 5 0 -68.899 0.503 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H112 6 1 1 5 0 170.877 0.038 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H113 6 1 1 5 0 49.987 0.110 -0.654 1.072 0.279 C9 C8 #13 C10 #15 H101 1 1 1 5 0 60.979 -0.007 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H102 1 1 1 5 0 -60.101 0.005 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H103 1 1 1 5 0 -177.938 0.000 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H111 1 1 1 5 0 56.293 0.063 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H112 1 1 1 5 0 -63.930 -0.046 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H113 1 1 1 5 0 175.180 0.001 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H91 1 1 1 5 0 -56.025 0.068 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H92 1 1 1 5 0 64.881 -0.057 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H93 1 1 1 5 0 -176.234 0.001 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H111 1 1 1 5 0 176.243 0.001 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H112 1 1 1 5 0 56.020 0.068 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H113 1 1 1 5 0 -64.870 -0.057 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H91 1 1 1 5 0 63.927 -0.046 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H92 1 1 1 5 0 -175.168 0.001 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H93 1 1 1 5 0 -56.283 0.063 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H101 1 1 1 5 0 -60.977 -0.007 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H102 1 1 1 5 0 177.943 0.000 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H103 1 1 1 5 0 60.106 0.005 0.639 -0.630 0.264 H21 C2 #5 C3 #6 H3 5 20 20 5 0 136.120 0.353 0.000 0.000 0.424 H22 C2 #5 C3 #6 H3 5 20 20 5 0 4.783 0.417 0.000 0.000 0.424 H3 C3 #6 C4 #7 H41 5 20 1 5 0 -60.759 0.000 0.000 0.000 0.344 H3 C3 #6 C4 #7 H42 5 20 1 5 0 54.892 0.006 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 2.3724 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -11.095 12.473 38.831 -26.358 -24.568 1.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 I1 #1 3.423 1.534 3.230 -1.696 4.483 4.394 0.168 O1 #3 I1 #1 4.678 -0.112 0.046 -0.158 7.607 4.297 0.138 C1 #4 I1 #1 3.840 0.116 0.966 -0.850 -9.358 4.421 0.170 C2 #5 I1 #1 3.563 0.823 2.151 -1.328 -0.694 4.407 0.167 C3 #6 O1 #3 3.296 0.019 0.325 -0.307 -9.546 3.747 0.067 C4 #7 C1 #4 3.311 0.166 0.600 -0.434 8.123 3.961 0.068 C5 #8 I1 #1 3.997 -0.016 0.736 -0.752 -0.686 4.477 0.180 C5 #8 O1 #3 3.084 0.426 0.982 -0.556 -1.993 3.889 0.062 C5 #8 C2 #5 3.446 0.103 0.487 -0.384 0.166 4.053 0.067 C5 #8 C4 #7 3.273 0.336 0.871 -0.535 0.627 4.053 0.067 C6 #9 I1 #1 4.773 -0.158 0.078 -0.236 1.374 4.477 0.180 C6 #9 O1 #3 4.016 -0.059 0.041 -0.100 4.888 3.889 0.062 C6 #9 C1 #4 3.613 0.004 0.298 -0.294 -4.120 4.073 0.067 C6 #9 C2 #5 4.646 -0.043 0.011 -0.054 -0.394 4.053 0.067 C6 #9 C3 #6 3.723 -0.039 0.194 -0.233 -1.559 4.053 0.067 C6 #9 C4 #7 4.189 -0.064 0.044 -0.108 -1.563 4.053 0.067 C7 #10 N1 #2 3.986 -0.069 0.060 -0.129 -16.751 3.938 0.070 O2 #11 C5 #8 3.424 0.016 0.300 -0.284 -1.798 3.889 0.062 O3 #12 C5 #8 3.386 0.049 0.373 -0.324 -1.371 3.909 0.064 C8 #13 C6 #9 3.684 -0.029 0.220 -0.249 -1.961 4.053 0.067 C8 #13 O2 #11 2.849 0.863 1.649 -0.786 -13.713 3.747 0.067 C9 #14 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067 C9 #14 C7 #10 3.023 0.833 1.614 -0.780 0.000 3.961 0.068 C9 #14 O2 #11 3.055 0.279 0.780 -0.501 0.000 3.747 0.067 C10 #15 C6 #9 4.640 -0.044 0.011 -0.055 0.000 4.053 0.067 C10 #15 C7 #10 3.665 -0.045 0.180 -0.225 0.000 3.961 0.068 C10 #15 O2 #11 4.315 -0.042 0.010 -0.053 0.000 3.747 0.067 C11 #16 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067 C11 #16 C7 #10 3.023 0.835 1.617 -0.781 0.000 3.961 0.068 C11 #16 O2 #11 3.055 0.279 0.779 -0.501 0.000 3.747 0.067 H21 #17 I1 #1 3.195 0.682 1.307 -0.625 0.000 4.198 0.053 H21 #17 N1 #2 2.869 0.157 0.400 -0.242 0.000 3.563 0.030 H21 #17 O1 #3 3.007 -0.020 0.107 -0.127 0.000 3.280 0.036 H21 #17 C4 #7 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H22 #18 I1 #1 4.593 -0.043 0.017 -0.059 0.000 4.198 0.053 H22 #18 N1 #2 2.869 0.158 0.401 -0.243 0.000 3.563 0.030 H22 #18 O1 #3 2.997 -0.018 0.112 -0.130 0.000 3.280 0.036 H22 #18 C4 #7 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028 H3 #19 I1 #1 4.067 -0.051 0.080 -0.131 0.000 4.198 0.053 H3 #19 C1 #4 2.781 0.323 0.633 -0.310 0.000 3.633 0.027 H3 #19 C5 #8 2.990 0.167 0.390 -0.223 0.000 3.763 0.025 H3 #19 C6 #9 3.992 -0.022 0.012 -0.034 0.000 3.763 0.025 H3 #19 H21 #17 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H3 #19 H22 #18 2.408 0.100 0.269 -0.168 0.000 2.970 0.022 H41 #20 N1 #2 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030 H41 #20 C2 #5 3.038 0.054 0.223 -0.169 0.000 3.599 0.028 H41 #20 H21 #17 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H41 #20 H3 #19 2.472 0.059 0.201 -0.142 0.000 2.970 0.022 H42 #21 N1 #2 2.861 0.165 0.412 -0.247 0.000 3.563 0.030 H42 #21 C2 #5 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028 H42 #21 C5 #8 3.168 0.051 0.205 -0.154 0.000 3.763 0.025 H42 #21 C6 #9 3.832 -0.025 0.020 -0.045 0.000 3.763 0.025 H42 #21 H3 #19 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H91 #22 O3 #12 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035 H91 #22 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028 H91 #22 C11 #16 2.838 0.212 0.475 -0.262 0.000 3.599 0.028 H92 #23 C7 #10 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H92 #23 O2 #11 3.475 -0.032 0.017 -0.050 0.000 3.280 0.036 H92 #23 O3 #12 2.662 0.207 0.507 -0.299 0.000 3.325 0.035 H92 #23 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H92 #23 C11 #16 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H93 #24 C7 #10 2.874 0.198 0.449 -0.251 0.000 3.633 0.027 H93 #24 O2 #11 2.487 0.486 0.920 -0.434 0.000 3.280 0.036 H93 #24 O3 #12 2.820 0.058 0.264 -0.206 0.000 3.325 0.035 H93 #24 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H93 #24 C11 #16 2.786 0.281 0.576 -0.295 0.000 3.599 0.028 H101 #25 O3 #12 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035 H101 #25 C9 #14 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H101 #25 C11 #16 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H101 #25 H91 #22 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H102 #26 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H102 #26 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035 H102 #26 C9 #14 2.741 0.356 0.684 -0.328 0.000 3.599 0.028 H102 #26 C11 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H102 #26 H91 #22 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H102 #26 H92 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H103 #27 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H103 #27 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035 H103 #27 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H103 #27 C11 #16 2.741 0.356 0.683 -0.328 0.000 3.599 0.028 H111 #28 C7 #10 2.873 0.198 0.450 -0.252 0.000 3.633 0.027 H111 #28 O2 #11 2.488 0.485 0.919 -0.434 0.000 3.280 0.036 H111 #28 O3 #12 2.820 0.058 0.264 -0.206 0.000 3.325 0.035 H111 #28 C9 #14 2.787 0.281 0.575 -0.295 0.000 3.599 0.028 H111 #28 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H111 #28 H93 #24 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H112 #29 O3 #12 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035 H112 #29 C9 #14 2.838 0.212 0.475 -0.262 0.000 3.599 0.028 H112 #29 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028 H112 #29 H91 #22 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022 H112 #29 H101 #25 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H112 #29 H103 #27 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H113 #30 C7 #10 3.239 -0.001 0.115 -0.116 0.000 3.633 0.027 H113 #30 O2 #11 3.475 -0.032 0.017 -0.050 0.000 3.280 0.036 H113 #30 O3 #12 2.662 0.207 0.506 -0.299 0.000 3.325 0.035 H113 #30 C9 #14 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H113 #30 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H113 #30 H103 #27 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFGIE : 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR 9909908401 MOL halgren O E = 30.8048 G = 7.19E-07 MMFF94S New Structure Name/Conformational Index: DEFGIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9 N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5 H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5 H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249 N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150 C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150 H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150 H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000 H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.80484 Bond Stretching 2.17702 Angle Bending 8.51042 Out-of-Plane Bending 0.03613 Stretch-Bend 0.35849 Bond Torsion Rotatable Bonds 5.92299 Ring Bonds 0.04070 Total Torsion 5.96369 Nonbonded vdW Repulsion 47.41451 vdW Attraction -22.07812 Net vdW 25.33639 Electrostatic -11.57731 RMS gradient = 4.04E-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 ---------------------------------------------------------------------------------------- O1 #1 N3 #5 32 67 0 1.281 1.269 0.012 0.079 7.926 O2 #2 C8 #14 7 3 0 1.225 1.222 0.003 0.007 12.950 N1 #3 N2 #4 40 9 0 1.359 1.352 0.007 0.013 4.382 N1 #3 C1 #7 40 37 0 1.395 1.398 -0.003 0.004 6.168 N1 #3 H1 #15 40 28 0 1.021 1.018 0.003 0.005 6.576 N2 #4 N3 #5 9 67 0 1.278 1.258 0.020 0.195 6.752 N3 #5 C7 #13 67 1 0 1.466 1.459 0.007 0.015 4.188 N4 #6 C8 #14 10 3 0 1.366 1.369 -0.003 0.003 5.829 N4 #6 H41 #18 10 28 0 1.012 1.015 -0.003 0.005 6.663 N4 #6 H42 #19 10 28 0 1.008 1.015 -0.007 0.024 6.663 C1 #7 C2 #8 37 37 0 1.400 1.374 0.026 0.266 5.573 C1 #7 C6 #12 37 37 0 1.401 1.374 0.027 0.275 5.573 C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.245 5.573 C2 #8 H2 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.233 5.573 C3 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.220 5.573 C4 #10 C8 #14 37 3 1 1.488 1.457 0.031 0.287 4.488 C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.284 5.573 C5 #11 H5 #20 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #13 H71 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H72 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H73 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.1770 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #3 C1 9 40 37 0 122.087 112.751 9.336 2.208 1.236 N2 N1 #3 H1 9 40 28 0 117.109 112.549 4.560 0.342 0.774 C1 N1 #3 H1 37 40 28 0 120.803 110.288 10.515 1.487 0.662 N1 N2 #4 N3 40 9 67 0 111.278 108.056 3.222 0.342 1.538 O1 N3 #5 N2 32 67 9 0 125.376 125.531 -0.155 0.001 1.325 O1 N3 #5 C7 32 67 1 0 119.349 119.589 -0.240 0.002 1.233 N2 N3 #5 C7 9 67 1 0 115.274 115.581 -0.307 0.002 1.178 C8 N4 #6 H41 3 10 28 0 116.903 120.277 -3.374 0.147 0.575 C8 N4 #6 H42 3 10 28 0 124.568 120.277 4.291 0.225 0.575 H41 N4 #6 H42 28 10 28 0 118.323 115.630 2.693 0.068 0.435 N1 C1 #7 C2 40 37 37 0 119.368 121.633 -2.265 0.119 1.045 N1 C1 #7 C6 40 37 37 0 122.525 121.633 0.892 0.018 1.045 C2 C1 #7 C6 37 37 37 0 118.107 119.977 -1.870 0.052 0.669 C1 C2 #8 C3 37 37 37 0 121.036 119.977 1.059 0.016 0.669 C1 C2 #8 H2 37 37 5 0 120.285 120.571 -0.286 0.001 0.563 C3 C2 #8 H2 37 37 5 0 118.679 120.571 -1.892 0.045 0.563 C2 C3 #9 C4 37 37 37 0 120.359 119.977 0.382 0.002 0.669 C2 C3 #9 H3 37 37 5 0 119.505 120.571 -1.066 0.014 0.563 C4 C3 #9 H3 37 37 5 0 120.135 120.571 -0.436 0.002 0.563 C3 C4 #10 C5 37 37 37 0 119.180 119.977 -0.797 0.009 0.669 C3 C4 #10 C8 37 37 3 1 118.183 114.475 3.708 0.234 0.798 C5 C4 #10 C8 37 37 3 1 122.628 114.475 8.153 1.097 0.798 C4 C5 #11 C6 37 37 37 0 120.069 119.977 0.092 0.000 0.669 C4 C5 #11 H5 37 37 5 0 121.490 120.571 0.919 0.010 0.563 C6 C5 #11 H5 37 37 5 0 118.422 120.571 -2.149 0.058 0.563 C1 C6 #12 C5 37 37 37 0 121.240 119.977 1.263 0.023 0.669 C1 C6 #12 H6 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C5 C6 #12 H6 37 37 5 0 118.723 120.571 -1.848 0.043 0.563 N3 C7 #13 H71 67 1 5 0 109.216 106.474 2.742 0.118 0.732 N3 C7 #13 H72 67 1 5 0 108.581 106.474 2.107 0.070 0.732 N3 C7 #13 H73 67 1 5 0 108.581 106.474 2.107 0.070 0.732 H71 C7 #13 H72 5 1 5 0 109.844 108.836 1.008 0.011 0.516 H71 C7 #13 H73 5 1 5 0 109.837 108.836 1.001 0.011 0.516 H72 C7 #13 H73 5 1 5 0 110.746 108.836 1.910 0.041 0.516 O2 C8 #14 N4 7 3 10 0 120.551 127.152 -6.601 0.906 0.907 O2 C8 #14 C4 7 3 37 1 121.569 119.968 1.601 0.041 0.734 N4 C8 #14 C4 10 3 37 1 117.864 112.495 5.369 0.670 1.101 TOTAL ANGLE STRAIN ENERGY = 8.5104 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #3 C1 9 40 37 0 122.087 9.336 0.007 0.046 0.300 C1 N1 #3 N2 37 40 9 0 122.087 9.336 -0.003 -0.020 0.300 N2 N1 #3 H1 9 40 28 0 117.109 4.560 0.007 0.023 0.300 H1 N1 #3 N2 28 40 9 0 117.109 4.560 0.003 0.004 0.100 C1 N1 #3 H1 37 40 28 0 120.803 10.515 -0.003 -0.032 0.423 H1 N1 #3 C1 28 40 37 0 120.803 10.515 0.003 0.016 0.186 N1 N2 #4 N3 40 9 67 0 111.278 3.222 0.007 0.016 0.300 N3 N2 #4 N1 67 9 40 0 111.278 3.222 0.020 0.050 0.300 O1 N3 #5 N2 32 67 9 0 125.376 -0.155 0.012 -0.001 0.300 N2 N3 #5 O1 9 67 32 0 125.376 -0.155 0.020 -0.002 0.300 O1 N3 #5 C7 32 67 1 0 119.349 -0.240 0.012 -0.002 0.300 C7 N3 #5 O1 1 67 32 0 119.349 -0.240 0.007 -0.001 0.300 N2 N3 #5 C7 9 67 1 0 115.274 -0.307 0.020 -0.005 0.300 C7 N3 #5 N2 1 67 9 0 115.274 -0.307 0.007 -0.002 0.300 C8 N4 #6 H41 3 10 28 0 116.903 -3.374 -0.003 0.003 0.137 H41 N4 #6 C8 28 10 3 0 116.903 -3.374 -0.003 0.002 0.066 C8 N4 #6 H42 3 10 28 0 124.568 4.291 -0.003 -0.004 0.137 H42 N4 #6 C8 28 10 3 0 124.568 4.291 -0.007 -0.005 0.066 H41 N4 #6 H42 28 10 28 0 118.323 2.693 -0.003 -0.002 0.081 H42 N4 #6 H41 28 10 28 0 118.323 2.693 -0.007 -0.004 0.081 N1 C1 #7 C2 40 37 37 0 119.368 -2.265 -0.003 0.015 0.901 C2 C1 #7 N1 37 37 40 0 119.368 -2.265 0.026 -0.065 0.429 N1 C1 #7 C6 40 37 37 0 122.525 0.892 -0.003 -0.006 0.901 C6 C1 #7 N1 37 37 40 0 122.525 0.892 0.027 0.026 0.429 C2 C1 #7 C6 37 37 37 0 118.107 -1.870 0.026 0.051 -0.411 C6 C1 #7 C2 37 37 37 0 118.107 -1.870 0.027 0.052 -0.411 C1 C2 #8 C3 37 37 37 0 121.036 1.059 0.026 -0.029 -0.411 C3 C2 #8 C1 37 37 37 0 121.036 1.059 0.025 -0.028 -0.411 C1 C2 #8 H2 37 37 5 0 120.285 -0.286 0.026 -0.005 0.250 H2 C2 #8 C1 5 37 37 0 120.285 -0.286 0.004 -0.001 0.279 C3 C2 #8 H2 37 37 5 0 118.679 -1.892 0.025 -0.030 0.250 H2 C2 #8 C3 5 37 37 0 118.679 -1.892 0.004 -0.005 0.279 C2 C3 #9 C4 37 37 37 0 120.359 0.382 0.025 -0.010 -0.411 C4 C3 #9 C2 37 37 37 0 120.359 0.382 0.025 -0.010 -0.411 C2 C3 #9 H3 37 37 5 0 119.505 -1.066 0.025 -0.017 0.250 H3 C3 #9 C2 5 37 37 0 119.505 -1.066 0.005 -0.003 0.279 C4 C3 #9 H3 37 37 5 0 120.135 -0.436 0.025 -0.007 0.250 H3 C3 #9 C4 5 37 37 0 120.135 -0.436 0.005 -0.001 0.279 C3 C4 #10 C5 37 37 37 0 119.180 -0.797 0.025 0.020 -0.411 C5 C4 #10 C3 37 37 37 0 119.180 -0.797 0.024 0.020 -0.411 C3 C4 #10 C8 37 37 3 1 118.183 3.708 0.025 0.050 0.217 C8 C4 #10 C3 3 37 37 1 118.183 3.708 0.031 0.051 0.179 C5 C4 #10 C8 37 37 3 1 122.628 8.153 0.024 0.107 0.217 C8 C4 #10 C5 3 37 37 1 122.628 8.153 0.031 0.113 0.179 C4 C5 #11 C6 37 37 37 0 120.069 0.092 0.024 -0.002 -0.411 C6 C5 #11 C4 37 37 37 0 120.069 0.092 0.027 -0.003 -0.411 C4 C5 #11 H5 37 37 5 0 121.490 0.919 0.024 0.014 0.250 H5 C5 #11 C4 5 37 37 0 121.490 0.919 0.001 0.001 0.279 C6 C5 #11 H5 37 37 5 0 118.422 -2.149 0.027 -0.037 0.250 H5 C5 #11 C6 5 37 37 0 118.422 -2.149 0.001 -0.001 0.279 C1 C6 #12 C5 37 37 37 0 121.240 1.263 0.027 -0.035 -0.411 C5 C6 #12 C1 37 37 37 0 121.240 1.263 0.027 -0.036 -0.411 C1 C6 #12 H6 37 37 5 0 120.035 -0.536 0.027 -0.009 0.250 H6 C6 #12 C1 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279 C5 C6 #12 H6 37 37 5 0 118.723 -1.848 0.027 -0.032 0.250 H6 C6 #12 C5 5 37 37 0 118.723 -1.848 0.003 -0.004 0.279 N3 C7 #13 H71 67 1 5 0 109.216 2.742 0.007 0.015 0.300 H71 C7 #13 N3 5 1 67 0 109.216 2.742 0.000 0.000 0.100 N3 C7 #13 H72 67 1 5 0 108.581 2.107 0.007 0.011 0.300 H72 C7 #13 N3 5 1 67 0 108.581 2.107 0.000 0.000 0.100 N3 C7 #13 H73 67 1 5 0 108.581 2.107 0.007 0.011 0.300 H73 C7 #13 N3 5 1 67 0 108.581 2.107 0.000 0.000 0.100 H71 C7 #13 H72 5 1 5 0 109.844 1.008 0.000 0.000 0.115 H72 C7 #13 H71 5 1 5 0 109.844 1.008 0.000 0.000 0.115 H71 C7 #13 H73 5 1 5 0 109.837 1.001 0.000 0.000 0.115 H73 C7 #13 H71 5 1 5 0 109.837 1.001 0.000 0.000 0.115 H72 C7 #13 H73 5 1 5 0 110.746 1.910 0.000 0.000 0.115 H73 C7 #13 H72 5 1 5 0 110.746 1.910 0.000 0.000 0.115 O2 C8 #14 N4 7 3 10 0 120.551 -6.601 0.003 -0.036 0.771 N4 C8 #14 O2 10 3 7 0 120.551 -6.601 -0.003 0.015 0.353 O2 C8 #14 C4 7 3 37 2 121.569 1.601 0.003 0.008 0.707 C4 C8 #14 O2 37 3 7 2 121.569 1.601 0.031 0.001 0.007 N4 C8 #14 C4 10 3 37 2 117.864 5.369 -0.003 -0.010 0.300 C4 C8 #14 N4 37 3 10 2 117.864 5.369 0.031 0.124 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3585 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #15 9 40 37 28 0.000 0.000 0.030 N2 N1 H1 C1 #7 9 40 28 37 0.000 0.000 0.030 C1 N1 H1 N2 #4 37 40 28 9 0.000 0.000 0.030 O1 N3 N2 C7 #13 32 67 9 1 0.000 0.000 0.070 O1 N3 C7 N2 #4 32 67 1 9 0.000 0.000 0.070 N2 N3 C7 O1 #1 9 67 1 32 0.000 0.000 0.070 C8 N4 H41 H42 #19 3 10 28 28 -4.378 0.006 0.015 C8 N4 H42 H41 #18 3 10 28 28 4.742 0.007 0.015 H41 N4 H42 C8 #14 28 10 28 3 -4.435 0.006 0.015 N1 C1 C2 C6 #12 40 37 37 37 0.261 0.000 0.046 N1 C1 C6 C2 #8 40 37 37 37 -0.270 0.000 0.046 C2 C1 C6 N1 #3 37 37 37 40 0.258 0.000 0.046 C1 C2 C3 H2 #16 37 37 37 5 -0.160 0.000 0.015 C1 C2 H2 C3 #9 37 37 5 37 0.159 0.000 0.015 C3 C2 H2 C1 #7 37 37 5 37 -0.156 0.000 0.015 C2 C3 C4 H3 #17 37 37 37 5 0.135 0.000 0.015 C2 C3 H3 C4 #10 37 37 5 37 -0.134 0.000 0.015 C4 C3 H3 C2 #8 37 37 5 37 0.135 0.000 0.015 C3 C4 C5 C8 #14 37 37 37 3 -0.917 0.000 0.027 C3 C4 C8 C5 #11 37 37 3 37 0.909 0.000 0.027 C5 C4 C8 C3 #9 37 37 3 37 -0.951 0.001 0.027 C4 C5 C6 H5 #20 37 37 37 5 -1.376 0.001 0.015 C4 C5 H5 C6 #12 37 37 5 37 1.397 0.001 0.015 C6 C5 H5 C4 #10 37 37 5 37 -1.354 0.001 0.015 C1 C6 C5 H6 #21 37 37 37 5 0.436 0.000 0.015 C1 C6 H6 C5 #11 37 37 5 37 -0.430 0.000 0.015 C5 C6 H6 C1 #7 37 37 5 37 0.425 0.000 0.015 O2 C8 N4 C4 #10 7 3 10 37 -1.267 0.004 0.116 O2 C8 C4 N4 #6 7 3 37 10 1.281 0.004 0.116 N4 C8 C4 O2 #2 10 3 37 7 -1.234 0.004 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0361 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N3 #5 N2 #4 N1 32 67 9 40 0 -0.130 0.000 0.000 12.000 0.000 O1 N3 #5 C7 #13 H71 32 67 1 5 0 0.130 0.000 0.000 0.000 0.000 O1 N3 #5 C7 #13 H72 32 67 1 5 0 -119.634 0.000 0.000 0.000 0.000 O1 N3 #5 C7 #13 H73 32 67 1 5 0 119.885 0.000 0.000 0.000 0.000 O2 C8 #14 N4 #6 H41 7 3 10 28 0 -0.881 0.828 1.168 4.857 -0.341 O2 C8 #14 N4 #6 H42 7 3 10 28 0 173.800 0.051 1.168 4.857 -0.341 O2 C8 #14 C4 #10 C3 7 3 37 37 1 -19.772 0.258 0.000 2.256 0.000 O2 C8 #14 C4 #10 C5 7 3 37 37 1 159.149 0.286 0.000 2.256 0.000 N1 N2 #4 N3 #5 C7 40 9 67 1 0 179.926 0.000 0.000 12.000 0.000 N1 C1 #7 C2 #8 C3 40 37 37 37 0 -179.986 0.000 0.000 7.000 0.000 N1 C1 #7 C2 #8 H2 40 37 37 5 0 -0.171 0.000 0.000 7.000 0.000 N1 C1 #7 C6 #12 C5 40 37 37 37 0 -179.965 0.000 0.000 7.000 0.000 N1 C1 #7 C6 #12 H6 40 37 37 5 0 0.538 0.001 0.000 7.000 0.000 N2 N1 #3 C1 #7 C2 9 40 37 37 0 179.687 0.000 0.000 4.000 0.000 N2 N1 #3 C1 #7 C6 9 40 37 37 0 -0.003 0.000 0.000 4.000 0.000 N2 N3 #5 C7 #13 H71 9 67 1 5 0 -179.922 0.000 0.000 0.000 0.000 N2 N3 #5 C7 #13 H72 9 67 1 5 0 60.314 0.000 0.000 0.000 0.000 N2 N3 #5 C7 #13 H73 9 67 1 5 0 -60.167 0.000 0.000 0.000 0.000 N3 N2 #4 N1 #3 C1 67 9 40 37 0 179.952 0.000 0.000 3.600 0.000 N3 N2 #4 N1 #3 H1 67 9 40 28 0 -0.032 0.000 0.000 3.600 0.000 N4 C8 #14 C4 #10 C3 10 3 37 37 1 158.779 0.328 0.000 2.500 0.000 N4 C8 #14 C4 #10 C5 10 3 37 37 1 -22.300 0.360 0.000 2.500 0.000 C1 C2 #8 C3 #9 C4 37 37 37 37 0 -0.413 0.000 0.000 7.000 0.000 C1 C2 #8 C3 #9 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000 C1 C6 #12 C5 #11 C4 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000 C1 C6 #12 C5 #11 H5 37 37 37 5 0 -178.141 0.007 0.000 7.000 0.000 C2 C1 #7 N1 #3 H1 37 37 40 28 0 -0.329 3.770 0.698 2.542 3.072 C2 C1 #7 C6 #12 C5 37 37 37 37 0 0.341 0.000 0.000 7.000 0.000 C2 C1 #7 C6 #12 H6 37 37 37 5 0 -179.156 0.002 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 1.045 0.002 0.000 7.000 0.000 C2 C3 #9 C4 #10 C8 37 37 37 3 0 -179.996 0.000 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 -0.282 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 -0.984 0.002 0.000 7.000 0.000 C3 C4 #10 C5 #11 H5 37 37 37 5 0 177.402 0.014 0.000 7.000 0.000 C4 C3 #9 C2 #8 H2 37 37 37 5 0 179.770 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H6 37 37 37 5 0 179.797 0.000 0.000 7.000 0.000 C4 C8 #14 N4 #6 H41 37 3 10 28 2 -179.447 0.001 0.000 6.000 0.000 C4 C8 #14 N4 #6 H42 37 3 10 28 2 -4.767 0.041 0.000 6.000 0.000 C5 C4 #10 C3 #9 H3 37 37 37 5 0 -179.112 0.002 0.000 7.000 0.000 C6 C1 #7 N1 #3 H1 37 37 40 28 0 179.981 0.000 0.698 2.542 3.072 C6 C1 #7 C2 #8 H2 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000 C6 C5 #11 C4 #10 C8 37 37 37 3 0 -179.895 0.000 0.000 7.000 0.000 C8 C4 #10 C3 #9 H3 3 37 37 5 0 -0.153 0.000 0.000 7.000 0.000 C8 C4 #10 C5 #11 H5 3 37 37 5 0 -1.509 0.005 0.000 7.000 0.000 H2 C2 #8 C3 #9 H3 5 37 37 5 0 -0.075 0.000 0.000 7.000 0.000 H5 C5 #11 C6 #12 H6 5 37 37 5 0 1.362 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.9637 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.682 25.336 47.415 -22.078 -11.577 5.923 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #1 2.523 4.021 5.933 -1.912 28.065 3.767 0.072 C1 #7 O1 #1 3.913 -0.064 0.074 -0.138 -5.304 3.955 0.064 C1 #7 N3 #5 3.494 0.053 0.397 -0.343 5.208 4.035 0.067 C2 #8 O2 #2 4.214 -0.052 0.024 -0.075 6.659 3.916 0.061 C2 #8 N2 #4 3.672 -0.035 0.203 -0.238 2.499 4.015 0.066 C2 #8 N3 #5 4.585 -0.045 0.013 -0.058 -7.963 4.035 0.067 C3 #9 O2 #2 2.823 1.546 2.556 -1.010 7.412 3.916 0.061 C3 #9 N1 #3 3.702 -0.034 0.212 -0.246 4.560 4.055 0.068 C3 #9 N4 #6 3.677 -0.026 0.230 -0.257 8.018 4.055 0.068 C4 #10 N1 #3 4.223 -0.064 0.040 -0.104 -3.068 4.055 0.068 C4 #10 C1 #7 2.828 3.522 5.239 -1.717 0.746 4.193 0.068 C5 #11 O2 #2 3.617 -0.039 0.165 -0.204 5.807 3.916 0.061 C5 #11 N1 #3 3.731 -0.041 0.193 -0.234 4.525 4.055 0.068 C5 #11 N2 #4 4.271 -0.059 0.030 -0.089 2.870 4.015 0.066 C5 #11 N4 #6 2.917 1.769 2.910 -1.142 10.073 4.055 0.068 C5 #11 C2 #8 2.788 4.059 5.941 -1.882 1.975 4.193 0.068 C6 #12 N2 #4 2.870 1.859 3.020 -1.162 3.185 4.015 0.066 C6 #12 N3 #5 4.135 -0.065 0.049 -0.115 -8.820 4.035 0.067 C6 #12 N4 #6 4.305 -0.060 0.031 -0.092 9.150 4.055 0.068 C6 #12 C3 #9 2.782 4.137 6.043 -1.906 1.979 4.193 0.068 C7 #13 N1 #3 3.530 -0.021 0.253 -0.274 -3.154 3.914 0.070 C8 #14 C1 #7 4.315 -0.061 0.034 -0.095 4.137 4.095 0.067 C8 #14 C2 #8 3.773 -0.041 0.187 -0.229 -5.314 4.095 0.067 C8 #14 C6 #12 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067 H1 #15 O1 #1 2.083 0.047 0.167 -0.121 -39.427 2.494 0.019 H1 #15 N3 #5 2.305 -0.002 0.072 -0.073 31.344 2.582 0.017 H1 #15 C2 #8 2.627 0.327 0.662 -0.335 -5.581 3.403 0.031 H1 #15 C6 #12 3.372 -0.031 0.035 -0.066 -4.366 3.403 0.031 H2 #16 N1 #3 2.648 0.522 0.928 -0.406 -6.342 3.563 0.030 H2 #16 C4 #10 3.403 -0.005 0.095 -0.100 0.933 3.793 0.025 H2 #16 C5 #11 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #16 C6 #12 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #16 H1 #15 2.422 0.015 0.122 -0.107 8.059 2.792 0.021 H3 #17 O2 #2 2.536 0.370 0.753 -0.383 -10.979 3.280 0.036 H3 #17 C1 #7 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 H3 #17 C5 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #17 C6 #12 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H3 #17 C8 #14 2.674 0.545 0.944 -0.399 7.459 3.633 0.027 H3 #17 H2 #16 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 H41 #18 O2 #2 2.452 -0.019 0.018 -0.037 -20.996 2.443 0.019 H41 #18 C4 #10 3.356 -0.031 0.037 -0.069 2.332 3.403 0.031 H42 #19 C4 #10 2.679 0.243 0.538 -0.295 2.910 3.403 0.031 H42 #19 C5 #11 2.669 0.257 0.560 -0.302 -6.777 3.403 0.031 H5 #20 N4 #6 2.664 0.481 0.872 -0.390 -14.681 3.563 0.030 H5 #20 C1 #7 3.409 -0.006 0.093 -0.099 1.080 3.793 0.025 H5 #20 C2 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #20 C3 #9 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H5 #20 C8 #14 2.786 0.315 0.622 -0.306 7.162 3.633 0.027 H5 #20 H42 #19 2.148 0.232 0.463 -0.231 8.385 2.792 0.021 H6 #21 N1 #3 2.705 0.392 0.746 -0.354 -6.209 3.563 0.030 H6 #21 N2 #4 2.570 0.612 1.063 -0.451 -4.735 3.489 0.031 H6 #21 N3 #5 3.829 -0.025 0.010 -0.035 9.514 3.526 0.030 H6 #21 C2 #8 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #21 C3 #9 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #21 C4 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025 H6 #21 H5 #20 2.440 0.078 0.232 -0.155 2.250 2.970 0.022 H71 #22 O1 #1 2.455 0.767 1.300 -0.533 0.000 3.368 0.034 H71 #22 N2 #4 3.227 -0.021 0.083 -0.104 0.000 3.489 0.031 H72 #23 O1 #1 3.070 -0.016 0.110 -0.126 0.000 3.368 0.034 H72 #23 N1 #3 3.862 -0.025 0.010 -0.035 0.000 3.563 0.030 H72 #23 N2 #4 2.606 0.511 0.922 -0.412 0.000 3.489 0.031 H73 #24 O1 #1 3.072 -0.017 0.109 -0.126 0.000 3.368 0.034 H73 #24 N1 #3 3.861 -0.025 0.010 -0.035 0.000 3.563 0.030 H73 #24 N2 #4 2.605 0.513 0.926 -0.413 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFLEF : 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 9909908401 MOL halgren O E = -291.3306 G = 8.51E-07 MMFF94S New Structure Name/Conformational Index: DEFLEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 19 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32 O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10 C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1 N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32 C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3 C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520 O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420 C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600 N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520 C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569 C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000 O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000 C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000 N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000 C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000 C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -291.33061 Bond Stretching 3.00808 Angle Bending 36.35914 Out-of-Plane Bending 1.50655 Stretch-Bend -5.25939 Bond Torsion Rotatable Bonds 5.44443 Ring Bonds 13.12792 Total Torsion 18.57235 Nonbonded vdW Repulsion 71.92409 vdW Attraction -43.31407 Net vdW 28.61003 Electrostatic -374.12736 RMS gradient = 4.23E-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 ---------------------------------------------------------------------------------------- C7 #1 N1 #2 1 10 0 1.438 1.436 0.002 0.002 4.664 C7 #1 C8 #12 1 1 0 1.546 1.508 0.038 0.408 4.258 C7 #1 N6 #19 1 10 0 1.448 1.436 0.012 0.044 4.664 C7 #1 H2 #24 1 5 0 1.097 1.093 0.004 0.004 4.766 N1 #2 N11 #3 10 45 0 1.383 1.402 -0.019 0.091 3.524 N1 #2 C2 #6 10 3 0 1.384 1.369 0.015 0.096 5.829 N11 #3 O12 #4 45 32 0 1.228 1.233 -0.005 0.016 9.420 N11 #3 O13 #5 45 32 0 1.226 1.233 -0.007 0.035 9.420 C2 #6 O21 #7 3 7 0 1.217 1.222 -0.005 0.019 12.950 C2 #6 N3 #8 3 10 0 1.414 1.369 0.045 0.792 5.829 N3 #8 C31 #9 10 3 0 1.382 1.369 0.013 0.068 5.829 N3 #8 C8 #12 10 1 0 1.448 1.436 0.012 0.044 4.664 C31 #9 C33 #10 3 1 0 1.505 1.492 0.013 0.051 4.190 C31 #9 O32 #11 3 7 0 1.231 1.222 0.009 0.081 12.950 C33 #10 H6 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C33 #10 H7 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C33 #10 H8 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 N4 #13 1 10 0 1.438 1.436 0.002 0.002 4.664 C8 #12 H1 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 N4 #13 N41 #14 10 45 0 1.383 1.402 -0.019 0.092 3.524 N4 #13 C5 #17 10 3 0 1.384 1.369 0.015 0.096 5.829 N41 #14 O43 #15 45 32 0 1.228 1.233 -0.005 0.015 9.420 N41 #14 O42 #16 45 32 0 1.226 1.233 -0.007 0.035 9.420 C5 #17 O51 #18 3 7 0 1.217 1.222 -0.005 0.019 12.950 C5 #17 N6 #19 3 10 0 1.414 1.369 0.045 0.793 5.829 N6 #19 C61 #20 10 3 0 1.382 1.369 0.013 0.068 5.829 C61 #20 C62 #21 3 1 0 1.505 1.492 0.013 0.050 4.190 C61 #20 O63 #22 3 7 0 1.231 1.222 0.009 0.081 12.950 C62 #21 H3 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C62 #21 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C62 #21 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.0081 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C7 #1 C8 10 1 1 0 101.382 109.960 -8.578 1.795 1.050 N1 C7 #1 N6 10 1 10 0 116.148 111.995 4.153 0.437 1.191 N1 C7 #1 H2 10 1 5 0 108.872 107.646 1.226 0.024 0.740 C8 C7 #1 N6 1 1 10 0 104.246 109.960 -5.714 0.781 1.050 C8 C7 #1 H2 1 1 5 0 111.372 110.549 0.823 0.009 0.636 N6 C7 #1 H2 10 1 5 0 113.982 107.646 6.336 0.622 0.740 C7 N1 #2 N11 1 10 45 0 121.117 109.599 11.518 3.391 1.268 C7 N1 #2 C2 1 10 3 0 113.287 119.600 -6.313 0.749 0.821 N11 N1 #2 C2 45 10 3 0 124.016 113.447 10.569 2.749 1.212 N1 N11 #3 O12 10 45 32 0 114.958 112.194 2.764 0.259 1.578 N1 N11 #3 O13 10 45 32 0 116.849 112.194 4.655 0.725 1.578 O12 N11 #3 O13 32 45 32 0 128.185 128.036 0.149 0.001 1.467 N1 C2 #6 O21 10 3 7 0 129.017 127.152 1.865 0.068 0.907 N1 C2 #6 N3 10 3 10 0 106.639 114.923 -8.284 2.565 1.612 O21 C2 #6 N3 7 3 10 0 124.342 127.152 -2.810 0.160 0.907 C2 N3 #8 C31 3 10 3 0 125.344 120.274 5.070 0.385 0.709 C2 N3 #8 C8 3 10 1 0 109.820 119.600 -9.780 1.839 0.821 C31 N3 #8 C8 3 10 1 0 120.329 119.600 0.729 0.010 0.821 N3 C31 #9 C33 10 3 1 0 117.472 112.735 4.737 0.468 0.984 N3 C31 #9 O32 10 3 7 0 120.891 127.152 -6.261 0.814 0.907 C33 C31 #9 O32 1 3 7 0 121.456 124.410 -2.954 0.183 0.938 C31 C33 #10 H6 3 1 5 0 109.829 108.385 1.444 0.029 0.650 C31 C33 #10 H7 3 1 5 0 109.156 108.385 0.771 0.008 0.650 C31 C33 #10 H8 3 1 5 0 110.649 108.385 2.264 0.072 0.650 H6 C33 #10 H7 5 1 5 0 109.040 108.836 0.204 0.000 0.516 H6 C33 #10 H8 5 1 5 0 110.205 108.836 1.369 0.021 0.516 H7 C33 #10 H8 5 1 5 0 107.916 108.836 -0.920 0.010 0.516 C7 C8 #12 N3 1 1 10 0 104.241 109.960 -5.719 0.783 1.050 C7 C8 #12 N4 1 1 10 0 101.379 109.960 -8.581 1.796 1.050 C7 C8 #12 H1 1 1 5 0 111.372 110.549 0.823 0.009 0.636 N3 C8 #12 N4 10 1 10 0 116.149 111.995 4.154 0.438 1.191 N3 C8 #12 H1 10 1 5 0 113.982 107.646 6.336 0.622 0.740 N4 C8 #12 H1 10 1 5 0 108.878 107.646 1.232 0.024 0.740 C8 N4 #13 N41 1 10 45 0 121.116 109.599 11.517 3.391 1.268 C8 N4 #13 C5 1 10 3 0 113.288 119.600 -6.312 0.749 0.821 N41 N4 #13 C5 45 10 3 0 124.017 113.447 10.570 2.749 1.212 N4 N41 #14 O43 10 45 32 0 114.960 112.194 2.766 0.260 1.578 N4 N41 #14 O42 10 45 32 0 116.855 112.194 4.661 0.727 1.578 O43 N41 #14 O42 32 45 32 0 128.177 128.036 0.141 0.001 1.467 N4 C5 #17 O51 10 3 7 0 129.018 127.152 1.866 0.068 0.907 N4 C5 #17 N6 10 3 10 0 106.644 114.923 -8.279 2.562 1.612 O51 C5 #17 N6 7 3 10 0 124.337 127.152 -2.815 0.161 0.907 C7 N6 #19 C5 1 10 3 0 109.812 119.600 -9.788 1.842 0.821 C7 N6 #19 C61 1 10 3 0 120.332 119.600 0.732 0.010 0.821 C5 N6 #19 C61 3 10 3 0 125.346 120.274 5.072 0.386 0.709 N6 C61 #20 C62 10 3 1 0 117.470 112.735 4.735 0.468 0.984 N6 C61 #20 O63 10 3 7 0 120.891 127.152 -6.261 0.813 0.907 C62 C61 #20 O63 1 3 7 0 121.458 124.410 -2.952 0.183 0.938 C61 C62 #21 H3 3 1 5 0 109.831 108.385 1.446 0.029 0.650 C61 C62 #21 H4 3 1 5 0 109.158 108.385 0.773 0.008 0.650 C61 C62 #21 H5 3 1 5 0 110.651 108.385 2.266 0.072 0.650 H3 C62 #21 H4 5 1 5 0 109.041 108.836 0.205 0.000 0.516 H3 C62 #21 H5 5 1 5 0 110.204 108.836 1.368 0.021 0.516 H4 C62 #21 H5 5 1 5 0 107.912 108.836 -0.924 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 36.3591 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C7 #1 C8 10 1 1 0 101.382 -8.578 0.002 -0.018 0.338 C8 C7 #1 N1 1 1 10 0 101.382 -8.578 0.038 -0.153 0.187 N1 C7 #1 N6 10 1 10 0 116.148 4.153 0.002 0.008 0.300 N6 C7 #1 N1 10 1 10 0 116.148 4.153 0.012 0.036 0.300 N1 C7 #1 H2 10 1 5 0 108.872 1.226 0.002 0.002 0.261 H2 C7 #1 N1 5 1 10 0 108.872 1.226 0.004 0.000 0.043 C8 C7 #1 N6 1 1 10 0 104.246 -5.714 0.038 -0.102 0.187 N6 C7 #1 C8 10 1 1 0 104.246 -5.714 0.012 -0.056 0.338 C8 C7 #1 H2 1 1 5 0 111.372 0.823 0.038 0.018 0.227 H2 C7 #1 C8 5 1 1 0 111.372 0.823 0.004 0.001 0.070 N6 C7 #1 H2 10 1 5 0 113.982 6.336 0.012 0.048 0.261 H2 C7 #1 N6 5 1 10 0 113.982 6.336 0.004 0.002 0.043 C7 N1 #2 N11 1 10 45 0 121.117 11.518 0.002 0.021 0.300 N11 N1 #2 C7 45 10 1 0 121.117 11.518 -0.019 -0.162 0.300 C7 N1 #2 C2 1 10 3 0 113.287 -6.313 0.002 0.001 -0.021 C2 N1 #2 C7 3 10 1 0 113.287 -6.313 0.015 -0.083 0.340 N11 N1 #2 C2 45 10 3 0 124.016 10.569 -0.019 -0.148 0.300 C2 N1 #2 N11 3 10 45 0 124.016 10.569 0.015 0.123 0.300 N1 N11 #3 O12 10 45 32 0 114.958 2.764 -0.019 -0.039 0.300 O12 N11 #3 N1 32 45 10 0 114.958 2.764 -0.005 -0.010 0.300 N1 N11 #3 O13 10 45 32 0 116.849 4.655 -0.019 -0.065 0.300 O13 N11 #3 N1 32 45 10 0 116.849 4.655 -0.007 -0.025 0.300 O12 N11 #3 O13 32 45 32 0 128.185 0.149 -0.005 -0.001 0.300 O13 N11 #3 O12 32 45 32 0 128.185 0.149 -0.007 -0.001 0.300 N1 C2 #6 O21 10 3 7 0 129.017 1.865 0.015 0.025 0.353 O21 C2 #6 N1 7 3 10 0 129.017 1.865 -0.005 -0.016 0.771 N1 C2 #6 N3 10 3 10 0 106.639 -8.284 0.015 -0.336 1.050 N3 C2 #6 N1 10 3 10 0 106.639 -8.284 0.045 -0.993 1.050 O21 C2 #6 N3 7 3 10 0 124.342 -2.810 -0.005 0.025 0.771 N3 C2 #6 O21 10 3 7 0 124.342 -2.810 0.045 -0.113 0.353 C2 N3 #8 C31 3 10 3 0 125.344 5.070 0.045 -0.127 -0.219 C31 N3 #8 C2 3 10 3 0 125.344 5.070 0.013 -0.036 -0.219 C2 N3 #8 C8 3 10 1 0 109.820 -9.780 0.045 -0.380 0.340 C8 N3 #8 C2 1 10 3 0 109.820 -9.780 0.012 0.006 -0.021 C31 N3 #8 C8 3 10 1 0 120.329 0.729 0.013 0.008 0.340 C8 N3 #8 C31 1 10 3 0 120.329 0.729 0.012 0.000 -0.021 N3 C31 #9 C33 10 3 1 0 117.472 4.737 0.013 0.113 0.732 C33 C31 #9 N3 1 3 10 0 117.472 4.737 0.013 0.035 0.223 N3 C31 #9 O32 10 3 7 0 120.891 -6.261 0.013 -0.072 0.353 O32 C31 #9 N3 7 3 10 0 120.891 -6.261 0.009 -0.114 0.771 C33 C31 #9 O32 1 3 7 0 121.456 -2.954 0.013 -0.015 0.154 O32 C31 #9 C33 7 3 1 0 121.456 -2.954 0.009 -0.060 0.856 C31 C33 #10 H6 3 1 5 0 109.829 1.444 0.013 0.007 0.157 H6 C33 #10 C31 5 1 3 0 109.829 1.444 0.000 0.000 0.115 C31 C33 #10 H7 3 1 5 0 109.156 0.771 0.013 0.004 0.157 H7 C33 #10 C31 5 1 3 0 109.156 0.771 0.001 0.000 0.115 C31 C33 #10 H8 3 1 5 0 110.649 2.264 0.013 0.012 0.157 H8 C33 #10 C31 5 1 3 0 110.649 2.264 0.000 0.000 0.115 H6 C33 #10 H7 5 1 5 0 109.040 0.204 0.000 0.000 0.115 H7 C33 #10 H6 5 1 5 0 109.040 0.204 0.001 0.000 0.115 H6 C33 #10 H8 5 1 5 0 110.205 1.369 0.000 0.000 0.115 H8 C33 #10 H6 5 1 5 0 110.205 1.369 0.000 0.000 0.115 H7 C33 #10 H8 5 1 5 0 107.916 -0.920 0.001 0.000 0.115 H8 C33 #10 H7 5 1 5 0 107.916 -0.920 0.000 0.000 0.115 C7 C8 #12 N3 1 1 10 0 104.241 -5.719 0.038 -0.102 0.187 N3 C8 #12 C7 10 1 1 0 104.241 -5.719 0.012 -0.056 0.338 C7 C8 #12 N4 1 1 10 0 101.379 -8.581 0.038 -0.153 0.187 N4 C8 #12 C7 10 1 1 0 101.379 -8.581 0.002 -0.018 0.338 C7 C8 #12 H1 1 1 5 0 111.372 0.823 0.038 0.018 0.227 H1 C8 #12 C7 5 1 1 0 111.372 0.823 0.004 0.001 0.070 N3 C8 #12 N4 10 1 10 0 116.149 4.154 0.012 0.036 0.300 N4 C8 #12 N3 10 1 10 0 116.149 4.154 0.002 0.008 0.300 N3 C8 #12 H1 10 1 5 0 113.982 6.336 0.012 0.048 0.261 H1 C8 #12 N3 5 1 10 0 113.982 6.336 0.004 0.002 0.043 N4 C8 #12 H1 10 1 5 0 108.878 1.232 0.002 0.002 0.261 H1 C8 #12 N4 5 1 10 0 108.878 1.232 0.004 0.000 0.043 C8 N4 #13 N41 1 10 45 0 121.116 11.517 0.002 0.021 0.300 N41 N4 #13 C8 45 10 1 0 121.116 11.517 -0.019 -0.162 0.300 C8 N4 #13 C5 1 10 3 0 113.288 -6.312 0.002 0.001 -0.021 C5 N4 #13 C8 3 10 1 0 113.288 -6.312 0.015 -0.083 0.340 N41 N4 #13 C5 45 10 3 0 124.017 10.570 -0.019 -0.149 0.300 C5 N4 #13 N41 3 10 45 0 124.017 10.570 0.015 0.122 0.300 N4 N41 #14 O43 10 45 32 0 114.960 2.766 -0.019 -0.039 0.300 O43 N41 #14 N4 32 45 10 0 114.960 2.766 -0.005 -0.010 0.300 N4 N41 #14 O42 10 45 32 0 116.855 4.661 -0.019 -0.066 0.300 O42 N41 #14 N4 32 45 10 0 116.855 4.661 -0.007 -0.025 0.300 O43 N41 #14 O42 32 45 32 0 128.177 0.141 -0.005 0.000 0.300 O42 N41 #14 O43 32 45 32 0 128.177 0.141 -0.007 -0.001 0.300 N4 C5 #17 O51 10 3 7 0 129.018 1.866 0.015 0.025 0.353 O51 C5 #17 N4 7 3 10 0 129.018 1.866 -0.005 -0.016 0.771 N4 C5 #17 N6 10 3 10 0 106.644 -8.279 0.015 -0.335 1.050 N6 C5 #17 N4 10 3 10 0 106.644 -8.279 0.045 -0.993 1.050 O51 C5 #17 N6 7 3 10 0 124.337 -2.815 -0.005 0.025 0.771 N6 C5 #17 O51 10 3 7 0 124.337 -2.815 0.045 -0.114 0.353 C7 N6 #19 C5 1 10 3 0 109.812 -9.788 0.012 0.006 -0.021 C5 N6 #19 C7 3 10 1 0 109.812 -9.788 0.045 -0.380 0.340 C7 N6 #19 C61 1 10 3 0 120.332 0.732 0.012 0.000 -0.021 C61 N6 #19 C7 3 10 1 0 120.332 0.732 0.013 0.008 0.340 C5 N6 #19 C61 3 10 3 0 125.346 5.072 0.045 -0.127 -0.219 C61 N6 #19 C5 3 10 3 0 125.346 5.072 0.013 -0.036 -0.219 N6 C61 #20 C62 10 3 1 0 117.470 4.735 0.013 0.113 0.732 C62 C61 #20 N6 1 3 10 0 117.470 4.735 0.013 0.035 0.223 N6 C61 #20 O63 10 3 7 0 120.891 -6.261 0.013 -0.072 0.353 O63 C61 #20 N6 7 3 10 0 120.891 -6.261 0.009 -0.114 0.771 C62 C61 #20 O63 1 3 7 0 121.458 -2.952 0.013 -0.015 0.154 O63 C61 #20 C62 7 3 1 0 121.458 -2.952 0.009 -0.060 0.856 C61 C62 #21 H3 3 1 5 0 109.831 1.446 0.013 0.007 0.157 H3 C62 #21 C61 5 1 3 0 109.831 1.446 0.000 0.000 0.115 C61 C62 #21 H4 3 1 5 0 109.158 0.773 0.013 0.004 0.157 H4 C62 #21 C61 5 1 3 0 109.158 0.773 0.001 0.000 0.115 C61 C62 #21 H5 3 1 5 0 110.651 2.266 0.013 0.012 0.157 H5 C62 #21 C61 5 1 3 0 110.651 2.266 0.000 0.000 0.115 H3 C62 #21 H4 5 1 5 0 109.041 0.205 0.000 0.000 0.115 H4 C62 #21 H3 5 1 5 0 109.041 0.205 0.001 0.000 0.115 H3 C62 #21 H5 5 1 5 0 110.204 1.368 0.000 0.000 0.115 H5 C62 #21 H3 5 1 5 0 110.204 1.368 0.000 0.000 0.115 H4 C62 #21 H5 5 1 5 0 107.912 -0.924 0.001 0.000 0.115 H5 C62 #21 H4 5 1 5 0 107.912 -0.924 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -5.2594 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C7 N1 N11 C2 #6 1 10 45 3 -12.641 0.053 0.015 C7 N1 C2 N11 #3 1 10 3 45 11.770 0.046 0.015 N11 N1 C2 C7 #1 45 10 3 1 -13.064 0.056 0.015 N1 N11 O12 O13 #5 10 45 32 32 0.881 0.003 0.150 N1 N11 O13 O12 #4 10 45 32 32 -0.895 0.003 0.150 O12 N11 O13 N1 #2 32 45 32 10 1.016 0.003 0.150 N1 C2 O21 N3 #8 10 3 7 10 0.369 0.000 0.113 N1 C2 N3 O21 #7 10 3 10 7 -0.299 0.000 0.113 O21 C2 N3 N1 #2 7 3 10 10 0.347 0.000 0.113 C2 N3 C31 C8 #12 3 10 3 1 -22.485 0.166 0.015 C2 N3 C8 C31 #9 3 10 1 3 19.366 0.123 0.015 C31 N3 C8 C2 #6 3 10 1 3 -21.187 0.148 0.015 N3 C31 C33 O32 #11 10 3 1 7 -4.137 0.048 0.129 N3 C31 O32 C33 #10 10 3 7 1 4.277 0.052 0.129 C33 C31 O32 N3 #8 1 3 7 10 -4.303 0.052 0.129 C8 N4 N41 C5 #17 1 10 45 3 -12.639 0.053 0.015 C8 N4 C5 N41 #14 1 10 3 45 11.767 0.046 0.015 N41 N4 C5 C8 #12 45 10 3 1 -13.062 0.056 0.015 N4 N41 O43 O42 #16 10 45 32 32 0.884 0.003 0.150 N4 N41 O42 O43 #15 10 45 32 32 -0.899 0.003 0.150 O43 N41 O42 N4 #13 32 45 32 10 1.020 0.003 0.150 N4 C5 O51 N6 #19 10 3 7 10 0.361 0.000 0.113 N4 C5 N6 O51 #18 10 3 10 7 -0.293 0.000 0.113 O51 C5 N6 N4 #13 7 3 10 10 0.340 0.000 0.113 C7 N6 C5 C61 #20 1 10 3 3 -19.369 0.123 0.015 C7 N6 C61 C5 #17 1 10 3 3 21.193 0.148 0.015 C5 N6 C61 C7 #1 3 10 3 1 -22.491 0.166 0.015 N6 C61 C62 O63 #22 10 3 1 7 -4.132 0.048 0.129 N6 C61 O63 C62 #21 10 3 7 1 4.273 0.052 0.129 C62 C61 O63 N6 #19 1 3 7 10 -4.298 0.052 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5065 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C7 N1 #2 N11 #3 O12 1 10 45 32 0 -5.817 0.062 0.000 6.000 0.000 C7 N1 #2 N11 #3 O13 1 10 45 32 0 175.170 0.043 0.000 6.000 0.000 C7 N1 #2 C2 #6 O21 1 10 3 7 0 -173.624 0.075 -0.491 6.218 0.000 C7 N1 #2 C2 #6 N3 1 10 3 10 5 6.761 0.083 0.000 6.000 0.000 C7 C8 #12 N3 #8 C2 1 1 10 3 5 -18.554 0.000 0.000 0.000 0.000 C7 C8 #12 N3 #8 C31 1 1 10 3 0 138.854 0.775 -0.884 0.578 0.818 C7 C8 #12 N4 #13 N41 1 1 10 45 0 176.324 0.003 0.000 0.000 0.300 C7 C8 #12 N4 #13 C5 1 1 10 3 5 -17.457 0.000 0.000 0.000 0.000 C7 N6 #19 C5 #17 N4 1 10 3 10 5 8.264 0.124 0.000 6.000 0.000 C7 N6 #19 C5 #17 O51 1 10 3 7 0 -171.381 0.137 -0.491 6.218 0.000 C7 N6 #19 C61 #20 C62 1 10 3 1 0 170.739 0.192 0.831 6.061 0.522 C7 N6 #19 C61 #20 O63 1 10 3 7 0 -14.078 -0.116 -0.491 6.218 0.000 N1 C7 #1 C8 #12 N3 10 1 1 10 5 20.898 1.186 0.200 -0.800 1.500 N1 C7 #1 C8 #12 N4 10 1 1 10 0 -100.091 0.226 0.000 0.000 0.300 N1 C7 #1 C8 #12 H1 10 1 1 5 0 144.240 0.271 0.000 0.000 0.418 N1 C7 #1 N6 #19 C5 10 1 10 3 0 92.021 0.553 0.000 0.000 1.000 N1 C7 #1 N6 #19 C61 10 1 10 3 0 -110.576 0.940 0.000 0.000 1.000 N1 C2 #6 N3 #8 C31 10 3 10 3 0 -147.752 1.708 0.000 6.000 0.000 N1 C2 #6 N3 #8 C8 10 3 10 1 5 8.261 0.124 0.000 6.000 0.000 N11 N1 #2 C7 #1 C8 45 10 1 1 0 176.326 0.003 0.000 0.000 0.300 N11 N1 #2 C7 #1 N6 45 10 1 10 0 64.086 0.003 0.000 0.000 0.300 N11 N1 #2 C7 #1 H2 45 10 1 5 0 -66.180 0.008 0.000 0.000 0.300 N11 N1 #2 C2 #6 O21 45 10 3 7 0 -7.870 0.112 0.000 6.000 0.000 N11 N1 #2 C2 #6 N3 45 10 3 10 0 172.515 0.102 0.000 6.000 0.000 O12 N11 #3 N1 #2 C2 32 45 10 3 0 -170.508 0.163 0.000 6.000 0.000 O13 N11 #3 N1 #2 C2 32 45 10 3 0 10.480 0.198 0.000 6.000 0.000 C2 N1 #2 C7 #1 C8 3 10 1 1 5 -17.458 0.000 0.000 0.000 0.000 C2 N1 #2 C7 #1 N6 3 10 1 10 0 -129.697 0.937 0.000 0.000 1.000 C2 N1 #2 C7 #1 H2 3 10 1 5 0 100.037 0.459 -2.334 1.517 -0.065 C2 N3 #8 C31 #9 C33 3 10 3 1 0 -35.565 2.030 0.000 6.000 0.000 C2 N3 #8 C31 #9 O32 3 10 3 7 0 139.612 -0.264 0.733 -0.543 -0.163 C2 N3 #8 C8 #12 N4 3 10 1 10 0 92.018 0.553 0.000 0.000 1.000 C2 N3 #8 C8 #12 H1 3 10 1 5 0 -140.182 0.303 -2.334 1.517 -0.065 O21 C2 #6 N3 #8 C31 7 3 10 3 0 32.610 0.447 0.733 -0.543 -0.163 O21 C2 #6 N3 #8 C8 7 3 10 1 0 -171.377 0.137 -0.491 6.218 0.000 N3 C31 #9 C33 #10 H6 10 3 1 5 0 80.921 0.852 -0.687 1.244 0.136 N3 C31 #9 C33 #10 H7 10 3 1 5 0 -159.581 0.165 -0.687 1.244 0.136 N3 C31 #9 C33 #10 H8 10 3 1 5 0 -40.966 -0.037 -0.687 1.244 0.136 N3 C8 #12 C7 #1 N6 10 1 1 10 0 141.890 0.212 0.000 0.000 0.300 N3 C8 #12 C7 #1 H2 10 1 1 5 0 -94.766 0.261 0.000 0.000 0.418 N3 C8 #12 N4 #13 N41 10 1 10 45 0 64.093 0.003 0.000 0.000 0.300 N3 C8 #12 N4 #13 C5 10 1 10 3 0 -129.689 0.937 0.000 0.000 1.000 C31 N3 #8 C8 #12 N4 3 10 1 10 0 -110.575 0.940 0.000 0.000 1.000 C31 N3 #8 C8 #12 H1 3 10 1 5 0 17.225 -2.201 -2.334 1.517 -0.065 C33 C31 #9 N3 #8 C8 1 3 10 1 0 170.735 0.193 0.831 6.061 0.522 O32 C31 #9 N3 #8 C8 7 3 10 1 0 -14.087 -0.115 -0.491 6.218 0.000 O32 C31 #9 C33 #10 H6 7 3 1 5 0 -94.227 -0.906 0.659 -1.407 0.308 O32 C31 #9 C33 #10 H7 7 3 1 5 0 25.270 0.563 0.659 -1.407 0.308 O32 C31 #9 C33 #10 H8 7 3 1 5 0 143.885 -0.223 0.659 -1.407 0.308 C8 C7 #1 N6 #19 C5 1 1 10 3 5 -18.557 0.000 0.000 0.000 0.000 C8 C7 #1 N6 #19 C61 1 1 10 3 0 138.846 0.776 -0.884 0.578 0.818 C8 N4 #13 N41 #14 O43 1 10 45 32 0 -5.820 0.062 0.000 6.000 0.000 C8 N4 #13 N41 #14 O42 1 10 45 32 0 175.171 0.043 0.000 6.000 0.000 C8 N4 #13 C5 #17 O51 1 10 3 7 0 -173.619 0.075 -0.491 6.218 0.000 C8 N4 #13 C5 #17 N6 1 10 3 10 5 6.758 0.083 0.000 6.000 0.000 N4 C8 #12 C7 #1 N6 10 1 1 10 5 20.901 1.186 0.200 -0.800 1.500 N4 C8 #12 C7 #1 H2 10 1 1 5 0 144.245 0.271 0.000 0.000 0.418 N4 C5 #17 N6 #19 C61 10 3 10 3 0 -147.744 1.709 0.000 6.000 0.000 N41 N4 #13 C8 #12 H1 45 10 1 5 0 -66.180 0.008 0.000 0.000 0.300 N41 N4 #13 C5 #17 O51 45 10 3 7 0 -7.862 0.112 0.000 6.000 0.000 N41 N4 #13 C5 #17 N6 45 10 3 10 0 172.515 0.102 0.000 6.000 0.000 O43 N41 #14 N4 #13 C5 32 45 10 3 0 -170.514 0.163 0.000 6.000 0.000 O42 N41 #14 N4 #13 C5 32 45 10 3 0 10.478 0.198 0.000 6.000 0.000 C5 N4 #13 C8 #12 H1 3 10 1 5 0 100.039 0.459 -2.334 1.517 -0.065 C5 N6 #19 C7 #1 H2 3 10 1 5 0 -140.188 0.303 -2.334 1.517 -0.065 C5 N6 #19 C61 #20 C62 3 10 3 1 0 -35.570 2.030 0.000 6.000 0.000 C5 N6 #19 C61 #20 O63 3 10 3 7 0 139.613 -0.264 0.733 -0.543 -0.163 O51 C5 #17 N6 #19 C61 7 3 10 3 0 32.611 0.447 0.733 -0.543 -0.163 N6 C7 #1 C8 #12 H1 10 1 1 5 0 -94.769 0.261 0.000 0.000 0.418 N6 C61 #20 C62 #21 H3 10 3 1 5 0 80.924 0.852 -0.687 1.244 0.136 N6 C61 #20 C62 #21 H4 10 3 1 5 0 -159.577 0.165 -0.687 1.244 0.136 N6 C61 #20 C62 #21 H5 10 3 1 5 0 -40.965 -0.037 -0.687 1.244 0.136 C61 N6 #19 C7 #1 H2 3 10 1 5 0 17.215 -2.202 -2.334 1.517 -0.065 O63 C61 #20 C62 #21 H3 7 3 1 5 0 -94.231 -0.906 0.659 -1.407 0.308 O63 C61 #20 C62 #21 H4 7 3 1 5 0 25.269 0.563 0.659 -1.407 0.308 O63 C61 #20 C62 #21 H5 7 3 1 5 0 143.881 -0.223 0.659 -1.407 0.308 H1 C8 #12 C7 #1 H2 5 1 1 5 0 28.576 0.118 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 18.5723 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -340.073 28.610 71.924 -43.314 -374.127 5.444 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O12 #4 C7 #1 2.650 2.503 3.904 -1.402 -28.786 3.795 0.069 O13 #5 C7 #1 3.547 -0.053 0.162 -0.215 -21.610 3.795 0.069 C2 #6 O12 #4 3.498 -0.036 0.207 -0.244 -25.183 3.823 0.068 C2 #6 O13 #5 2.720 2.018 3.250 -1.232 -32.263 3.823 0.068 O21 #7 C7 #1 3.538 -0.056 0.137 -0.193 -23.745 3.747 0.067 O21 #7 N11 #3 2.935 0.709 1.431 -0.722 -48.698 3.805 0.067 O21 #7 O12 #4 4.137 -0.046 0.011 -0.056 23.508 3.559 0.076 O21 #7 O13 #5 2.666 1.200 2.184 -0.984 36.238 3.559 0.076 N3 #8 N11 #3 3.578 -0.023 0.256 -0.279 -29.529 3.962 0.072 N3 #8 O13 #5 4.084 -0.060 0.025 -0.085 17.549 3.767 0.072 C31 #9 C7 #1 3.569 -0.019 0.248 -0.267 23.501 3.961 0.068 C31 #9 N1 #2 3.517 -0.007 0.284 -0.291 -13.669 3.938 0.070 C31 #9 O21 #7 2.964 0.533 1.164 -0.631 -26.799 3.776 0.066 C33 #10 N1 #2 4.311 -0.054 0.020 -0.074 -1.598 3.914 0.070 C33 #10 C2 #6 2.998 0.936 1.760 -0.824 3.440 3.961 0.068 C33 #10 O21 #7 2.841 0.896 1.696 -0.800 -3.994 3.747 0.067 O32 #11 C7 #1 3.978 -0.059 0.031 -0.090 -28.201 3.747 0.067 O32 #11 N1 #2 4.299 -0.043 0.010 -0.054 14.976 3.717 0.070 O32 #11 C2 #6 3.511 -0.047 0.164 -0.211 -27.507 3.776 0.066 C8 #12 N11 #3 3.650 -0.038 0.209 -0.247 41.365 3.984 0.070 C8 #12 O12 #4 4.117 -0.057 0.024 -0.081 -24.874 3.795 0.069 C8 #12 O21 #7 3.506 -0.052 0.154 -0.205 -23.962 3.747 0.067 C8 #12 C33 #10 3.810 -0.065 0.103 -0.168 2.362 3.938 0.068 C8 #12 O32 #11 2.766 1.268 2.216 -0.948 -30.254 3.747 0.067 N4 #13 N1 #2 3.023 0.682 1.422 -0.740 9.595 3.890 0.072 N4 #13 N11 #3 4.229 -0.063 0.031 -0.093 -27.342 3.962 0.072 N4 #13 C2 #6 3.181 0.349 0.907 -0.558 -18.302 3.938 0.070 N4 #13 O21 #7 4.248 -0.046 0.012 -0.058 15.154 3.717 0.070 N4 #13 C31 #9 3.449 0.029 0.359 -0.330 -13.935 3.938 0.070 N4 #13 O32 #11 3.794 -0.069 0.054 -0.122 16.944 3.717 0.070 N41 #14 C7 #1 3.650 -0.038 0.209 -0.247 41.367 3.984 0.070 N41 #14 N1 #2 4.229 -0.063 0.031 -0.093 -27.342 3.962 0.072 N41 #14 C2 #6 4.053 -0.069 0.060 -0.130 57.184 4.006 0.070 N41 #14 N3 #8 3.088 0.649 1.371 -0.722 -34.139 3.962 0.072 N41 #14 C31 #9 3.685 -0.042 0.200 -0.241 51.808 4.006 0.070 N41 #14 O32 #11 3.922 -0.065 0.045 -0.110 -48.797 3.805 0.067 O43 #15 C7 #1 4.117 -0.057 0.024 -0.081 -24.874 3.795 0.069 O43 #15 C2 #6 4.078 -0.060 0.030 -0.089 -28.860 3.823 0.068 O43 #15 N3 #8 2.870 0.909 1.749 -0.841 24.844 3.767 0.072 O43 #15 C31 #9 2.988 0.591 1.265 -0.674 -32.338 3.823 0.068 O43 #15 C33 #10 3.957 -0.065 0.040 -0.105 -2.629 3.795 0.069 O43 #15 O32 #11 3.100 0.045 0.417 -0.373 31.248 3.559 0.076 O43 #15 C8 #12 2.650 2.502 3.904 -1.402 -28.786 3.795 0.069 O42 #16 N3 #8 4.237 -0.051 0.016 -0.067 16.922 3.767 0.072 O42 #16 C8 #12 3.547 -0.053 0.162 -0.215 -21.610 3.795 0.069 C5 #17 N1 #2 3.181 0.350 0.907 -0.558 -18.303 3.938 0.070 C5 #17 N11 #3 4.053 -0.069 0.060 -0.130 57.184 4.006 0.070 C5 #17 O12 #4 4.078 -0.060 0.030 -0.089 -28.861 3.823 0.068 C5 #17 C2 #6 3.842 -0.064 0.108 -0.172 40.625 3.984 0.068 C5 #17 N3 #8 3.507 -0.002 0.294 -0.297 -20.295 3.938 0.070 C5 #17 O43 #15 3.498 -0.036 0.207 -0.243 -25.183 3.823 0.068 C5 #17 O42 #16 2.720 2.018 3.250 -1.232 -32.263 3.823 0.068 O51 #18 C7 #1 3.506 -0.052 0.154 -0.205 -23.962 3.747 0.067 O51 #18 N1 #2 4.248 -0.046 0.012 -0.058 15.155 3.717 0.070 O51 #18 C8 #12 3.538 -0.056 0.137 -0.193 -23.745 3.747 0.067 O51 #18 N41 #14 2.935 0.709 1.431 -0.722 -48.699 3.805 0.067 O51 #18 O43 #15 4.137 -0.046 0.011 -0.056 23.507 3.559 0.076 O51 #18 O42 #16 2.666 1.200 2.183 -0.984 36.237 3.559 0.076 N6 #19 N11 #3 3.088 0.649 1.371 -0.722 -34.139 3.962 0.072 N6 #19 O12 #4 2.870 0.909 1.750 -0.841 24.845 3.767 0.072 N6 #19 O13 #5 4.237 -0.051 0.016 -0.067 16.922 3.767 0.072 N6 #19 C2 #6 3.507 -0.002 0.294 -0.297 -20.295 3.938 0.070 N6 #19 N3 #8 3.484 -0.011 0.285 -0.296 12.439 3.890 0.072 N6 #19 N41 #14 3.578 -0.023 0.256 -0.279 -29.530 3.962 0.072 N6 #19 O42 #16 4.084 -0.060 0.025 -0.085 17.549 3.767 0.072 C61 #20 N1 #2 3.449 0.029 0.359 -0.330 -13.935 3.938 0.070 C61 #20 N11 #3 3.685 -0.042 0.200 -0.241 51.808 4.006 0.070 C61 #20 O12 #4 2.988 0.591 1.265 -0.674 -32.337 3.823 0.068 C61 #20 C8 #12 3.569 -0.019 0.248 -0.267 23.501 3.961 0.068 C61 #20 N4 #13 3.518 -0.007 0.284 -0.291 -13.669 3.938 0.070 C61 #20 O51 #18 2.964 0.533 1.164 -0.631 -26.799 3.776 0.066 C62 #21 C7 #1 3.810 -0.065 0.103 -0.168 2.362 3.938 0.068 C62 #21 O12 #4 3.957 -0.065 0.040 -0.105 -2.629 3.795 0.069 C62 #21 N4 #13 4.311 -0.054 0.020 -0.074 -1.598 3.914 0.070 C62 #21 C5 #17 2.998 0.936 1.760 -0.824 3.440 3.961 0.068 C62 #21 O51 #18 2.841 0.896 1.696 -0.800 -3.994 3.747 0.067 O63 #22 C7 #1 2.766 1.267 2.215 -0.948 -30.254 3.747 0.067 O63 #22 N1 #2 3.794 -0.069 0.054 -0.122 16.944 3.717 0.070 O63 #22 N11 #3 3.922 -0.065 0.045 -0.110 -48.797 3.805 0.067 O63 #22 O12 #4 3.100 0.045 0.417 -0.373 31.248 3.559 0.076 O63 #22 C8 #12 3.978 -0.059 0.031 -0.090 -28.201 3.747 0.067 O63 #22 N4 #13 4.299 -0.043 0.010 -0.054 14.976 3.717 0.070 O63 #22 C5 #17 3.511 -0.047 0.164 -0.211 -27.506 3.776 0.066 H1 #23 N1 #2 3.215 -0.009 0.107 -0.116 0.000 3.563 0.030 H1 #23 C2 #6 3.233 0.000 0.117 -0.117 0.000 3.633 0.027 H1 #23 C31 #9 2.619 0.699 1.155 -0.456 0.000 3.633 0.027 H1 #23 O32 #11 2.407 0.744 1.280 -0.536 0.000 3.280 0.036 H1 #23 N41 #14 2.789 0.358 0.685 -0.327 0.000 3.667 0.028 H1 #23 O43 #15 2.764 0.127 0.375 -0.249 0.000 3.368 0.034 H1 #23 C5 #17 2.938 0.135 0.353 -0.218 0.000 3.633 0.027 H1 #23 N6 #19 2.924 0.110 0.325 -0.215 0.000 3.563 0.030 H1 #23 C61 #20 3.875 -0.024 0.012 -0.036 0.000 3.633 0.027 H2 #24 N11 #3 2.789 0.358 0.685 -0.327 0.000 3.667 0.028 H2 #24 O12 #4 2.764 0.127 0.375 -0.249 0.000 3.368 0.034 H2 #24 C2 #6 2.938 0.135 0.353 -0.218 0.000 3.633 0.027 H2 #24 N3 #8 2.924 0.110 0.325 -0.215 0.000 3.563 0.030 H2 #24 C31 #9 3.875 -0.024 0.012 -0.036 0.000 3.633 0.027 H2 #24 N4 #13 3.215 -0.009 0.107 -0.116 0.000 3.563 0.030 H2 #24 C5 #17 3.233 0.000 0.117 -0.117 0.000 3.633 0.027 H2 #24 C61 #20 2.619 0.699 1.154 -0.456 0.000 3.633 0.027 H2 #24 O63 #22 2.407 0.744 1.279 -0.536 0.000 3.280 0.036 H2 #24 H1 #23 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 H3 #25 C5 #17 3.049 0.061 0.233 -0.172 0.000 3.633 0.027 H3 #25 O51 #18 2.660 0.169 0.451 -0.282 0.000 3.280 0.036 H3 #25 N6 #19 2.912 0.119 0.340 -0.221 0.000 3.563 0.030 H3 #25 O63 #22 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036 H4 #26 N6 #19 3.347 -0.024 0.065 -0.089 0.000 3.563 0.030 H4 #26 O63 #22 2.548 0.345 0.717 -0.372 0.000 3.280 0.036 H5 #27 C5 #17 2.949 0.126 0.338 -0.213 0.000 3.633 0.027 H5 #27 O51 #18 2.583 0.278 0.619 -0.340 0.000 3.280 0.036 H5 #27 N6 #19 2.655 0.505 0.904 -0.399 0.000 3.563 0.030 H5 #27 O63 #22 3.210 -0.036 0.048 -0.083 0.000 3.280 0.036 H6 #28 C2 #6 3.049 0.061 0.233 -0.172 0.000 3.633 0.027 H6 #28 O21 #7 2.660 0.169 0.451 -0.282 0.000 3.280 0.036 H6 #28 N3 #8 2.912 0.119 0.340 -0.220 0.000 3.563 0.030 H6 #28 O32 #11 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036 H7 #29 N3 #8 3.347 -0.024 0.065 -0.089 0.000 3.563 0.030 H7 #29 O32 #11 2.548 0.345 0.717 -0.372 0.000 3.280 0.036 H8 #30 C2 #6 2.949 0.126 0.338 -0.213 0.000 3.633 0.027 H8 #30 O21 #7 2.583 0.278 0.619 -0.340 0.000 3.280 0.036 H8 #30 N3 #8 2.655 0.505 0.904 -0.399 0.000 3.563 0.030 H8 #30 O32 #11 3.210 -0.036 0.048 -0.083 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFPUZ : 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL 9909908401 MOL halgren O E = -103.5789 G = 7.09E-07 MMFF94S New Structure Name/Conformational Index: DEFPUZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40 N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1 C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+ H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852 N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514 C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000 N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -103.57884 Bond Stretching 0.40054 Angle Bending 4.99466 Out-of-Plane Bending 0.00000 Stretch-Bend -0.36177 Bond Torsion Rotatable Bonds -0.16043 Ring Bonds 0.00000 Total Torsion -0.16043 Nonbonded vdW Repulsion 19.11471 vdW Attraction -11.57322 Net vdW 7.54149 Electrostatic -115.99332 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 N1 #2 44 65 0 1.657 1.684 -0.027 0.184 3.374 S1 #1 C2 #7 44 80 0 1.724 1.719 0.005 0.006 3.910 N1 #2 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258 N2 #3 C1 #6 81 64 0 1.395 1.381 0.014 0.075 5.824 N2 #3 C2 #7 81 80 0 1.335 1.335 0.000 0.000 8.237 N2 #3 C3 #8 81 1 0 1.448 1.441 0.007 0.017 4.512 N3 #4 C1 #6 40 64 0 1.345 1.351 -0.006 0.019 6.644 N3 #4 C4 #9 40 1 0 1.451 1.446 0.005 0.010 4.922 N3 #4 H3 #10 40 28 0 1.010 1.018 -0.008 0.032 6.576 N4 #5 C2 #7 55 80 0 1.319 1.324 -0.005 0.015 7.500 N4 #5 H410 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744 N4 #5 H420 #12 55 36 0 1.006 1.014 -0.008 0.033 6.744 C3 #8 H31 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #8 H32 #14 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3 #8 H33 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #9 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #9 H42 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H43 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.4005 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 65 44 80 0 93.700 93.534 0.166 0.001 1.629 S1 N1 #2 C1 44 65 64 0 109.175 103.829 5.346 0.863 1.430 C1 N2 #3 C2 64 81 80 0 111.304 113.176 -1.872 0.089 1.143 C1 N2 #3 C3 64 81 1 0 120.920 119.970 0.950 0.019 0.978 C2 N2 #3 C3 80 81 1 0 127.775 126.324 1.451 0.041 0.895 C1 N3 #4 C4 64 40 1 0 120.917 115.483 5.434 0.663 1.064 C1 N3 #4 H3 64 40 28 0 124.886 117.057 7.829 0.837 0.659 C4 N3 #4 H3 1 40 28 0 114.197 112.374 1.823 0.050 0.689 C2 N4 #5 H410 80 55 36 0 116.919 115.880 1.039 0.016 0.684 C2 N4 #5 H420 80 55 36 0 121.196 115.880 5.316 0.408 0.684 H410 N4 #5 H420 36 55 36 0 121.886 117.729 4.157 0.131 0.355 N1 C1 #6 N2 65 64 81 0 116.124 116.240 -0.116 0.000 1.168 N1 C1 #6 N3 65 64 40 0 123.107 129.125 -6.018 0.793 0.958 N2 C1 #6 N3 81 64 40 0 120.769 123.154 -2.385 0.131 1.035 S1 C2 #7 N2 44 80 81 0 109.697 112.411 -2.714 0.195 1.184 S1 C2 #7 N4 44 80 55 0 123.467 127.755 -4.288 0.381 0.918 N2 C2 #7 N4 81 80 55 0 126.837 127.612 -0.775 0.013 0.991 N2 C3 #8 H31 81 1 5 0 109.715 107.870 1.845 0.053 0.721 N2 C3 #8 H32 81 1 5 0 110.900 107.870 3.030 0.142 0.721 N2 C3 #8 H33 81 1 5 0 109.714 107.870 1.844 0.053 0.721 H31 C3 #8 H32 5 1 5 0 108.125 108.836 -0.711 0.006 0.516 H31 C3 #8 H33 5 1 5 0 110.237 108.836 1.401 0.022 0.516 H32 C3 #8 H33 5 1 5 0 108.122 108.836 -0.714 0.006 0.516 N3 C4 #9 H41 40 1 5 0 111.144 109.870 1.274 0.025 0.719 N3 C4 #9 H42 40 1 5 0 109.532 109.870 -0.338 0.002 0.719 N3 C4 #9 H43 40 1 5 0 111.139 109.870 1.269 0.025 0.719 H41 C4 #9 H42 5 1 5 0 107.748 108.836 -1.088 0.014 0.516 H41 C4 #9 H43 5 1 5 0 109.411 108.836 0.575 0.004 0.516 H42 C4 #9 H43 5 1 5 0 107.747 108.836 -1.089 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 4.9947 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 65 44 80 0 93.700 0.166 -0.027 -0.003 0.300 C2 S1 #1 N1 80 44 65 0 93.700 0.166 0.005 0.001 0.300 S1 N1 #2 C1 44 65 64 0 109.175 5.346 -0.027 -0.293 0.816 C1 N1 #2 S1 64 65 44 0 109.175 5.346 -0.002 -0.014 0.543 C1 N2 #3 C2 64 81 80 0 111.304 -1.872 0.014 -0.019 0.300 C2 N2 #3 C1 80 81 64 0 111.304 -1.872 0.000 0.000 0.300 C1 N2 #3 C3 64 81 1 0 120.920 0.950 0.014 0.010 0.300 C3 N2 #3 C1 1 81 64 0 120.920 0.950 0.007 0.005 0.300 C2 N2 #3 C3 80 81 1 0 127.775 1.451 0.000 0.000 0.300 C3 N2 #3 C2 1 81 80 0 127.775 1.451 0.007 0.008 0.300 C1 N3 #4 C4 64 40 1 0 120.917 5.434 -0.006 -0.025 0.300 C4 N3 #4 C1 1 40 64 0 120.917 5.434 0.005 0.022 0.300 C1 N3 #4 H3 64 40 28 0 124.886 7.829 -0.006 -0.037 0.300 H3 N3 #4 C1 28 40 64 0 124.886 7.829 -0.008 -0.016 0.100 C4 N3 #4 H3 1 40 28 0 114.197 1.823 0.005 0.006 0.238 H3 N3 #4 C4 28 40 1 0 114.197 1.823 -0.008 -0.003 0.091 C2 N4 #5 H410 80 55 36 0 116.919 1.039 -0.005 -0.004 0.300 H410 N4 #5 C2 36 55 80 0 116.919 1.039 -0.002 -0.001 0.100 C2 N4 #5 H420 80 55 36 0 121.196 5.316 -0.005 -0.021 0.300 H420 N4 #5 C2 36 55 80 0 121.196 5.316 -0.008 -0.011 0.100 H410 N4 #5 H420 36 55 36 0 121.886 4.157 -0.002 -0.002 0.106 H420 N4 #5 H410 36 55 36 0 121.886 4.157 -0.008 -0.009 0.106 N1 C1 #6 N2 65 64 81 0 116.124 -0.116 -0.002 0.000 0.300 N2 C1 #6 N1 81 64 65 0 116.124 -0.116 0.014 -0.001 0.300 N1 C1 #6 N3 65 64 40 0 123.107 -6.018 -0.002 0.009 0.300 N3 C1 #6 N1 40 64 65 0 123.107 -6.018 -0.006 0.028 0.300 N2 C1 #6 N3 81 64 40 0 120.769 -2.385 0.014 -0.024 0.300 N3 C1 #6 N2 40 64 81 0 120.769 -2.385 -0.006 0.011 0.300 S1 C2 #7 N2 44 80 81 0 109.697 -2.714 0.005 -0.016 0.500 N2 C2 #7 S1 81 80 44 0 109.697 -2.714 0.000 0.000 0.300 S1 C2 #7 N4 44 80 55 0 123.467 -4.288 0.005 -0.026 0.500 N4 C2 #7 S1 55 80 44 0 123.467 -4.288 -0.005 0.017 0.300 N2 C2 #7 N4 81 80 55 0 126.837 -0.775 0.000 0.000 0.300 N4 C2 #7 N2 55 80 81 0 126.837 -0.775 -0.005 0.003 0.300 N2 C3 #8 H31 81 1 5 0 109.715 1.845 0.007 0.010 0.300 H31 C3 #8 N2 5 1 81 0 109.715 1.845 0.001 0.001 0.100 N2 C3 #8 H32 81 1 5 0 110.900 3.030 0.007 0.017 0.300 H32 C3 #8 N2 5 1 81 0 110.900 3.030 -0.001 -0.001 0.100 N2 C3 #8 H33 81 1 5 0 109.714 1.844 0.007 0.010 0.300 H33 C3 #8 N2 5 1 81 0 109.714 1.844 0.001 0.000 0.100 H31 C3 #8 H32 5 1 5 0 108.125 -0.711 0.001 0.000 0.115 H32 C3 #8 H31 5 1 5 0 108.125 -0.711 -0.001 0.000 0.115 H31 C3 #8 H33 5 1 5 0 110.237 1.401 0.001 0.000 0.115 H33 C3 #8 H31 5 1 5 0 110.237 1.401 0.001 0.000 0.115 H32 C3 #8 H33 5 1 5 0 108.122 -0.714 -0.001 0.000 0.115 H33 C3 #8 H32 5 1 5 0 108.122 -0.714 0.001 0.000 0.115 N3 C4 #9 H41 40 1 5 0 111.144 1.274 0.005 0.006 0.335 H41 C4 #9 N3 5 1 40 0 111.144 1.274 0.002 0.000 0.023 N3 C4 #9 H42 40 1 5 0 109.532 -0.338 0.005 -0.002 0.335 H42 C4 #9 N3 5 1 40 0 109.532 -0.338 0.002 0.000 0.023 N3 C4 #9 H43 40 1 5 0 111.139 1.269 0.005 0.006 0.335 H43 C4 #9 N3 5 1 40 0 111.139 1.269 0.002 0.000 0.023 H41 C4 #9 H42 5 1 5 0 107.748 -1.088 0.002 -0.001 0.115 H42 C4 #9 H41 5 1 5 0 107.748 -1.088 0.002 -0.001 0.115 H41 C4 #9 H43 5 1 5 0 109.411 0.575 0.002 0.000 0.115 H43 C4 #9 H41 5 1 5 0 109.411 0.575 0.002 0.000 0.115 H42 C4 #9 H43 5 1 5 0 107.747 -1.089 0.002 -0.001 0.115 H43 C4 #9 H42 5 1 5 0 107.747 -1.089 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3618 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C2 C3 #8 64 81 80 1 0.000 0.000 0.025 C1 N2 C3 C2 #7 64 81 1 80 0.000 0.000 0.025 C2 N2 C3 C1 #6 80 81 1 64 0.000 0.000 0.025 C1 N3 C4 H3 #10 64 40 1 28 0.000 0.000 0.030 C1 N3 H3 C4 #9 64 40 28 1 0.000 0.000 0.030 C4 N3 H3 C1 #6 1 40 28 64 0.000 0.000 0.030 C2 N4 H410 H420 #12 80 55 36 36 0.000 0.000 0.020 C2 N4 H420 H410 #11 80 55 36 36 0.000 0.000 0.020 H410 N4 H420 C2 #7 36 55 36 80 0.000 0.000 0.020 N1 C1 N2 N3 #4 65 64 81 40 0.000 0.000 0.040 N1 C1 N3 N2 #3 65 64 40 81 0.000 0.000 0.040 N2 C1 N3 N1 #2 81 64 40 65 0.000 0.000 0.040 S1 C2 N2 N4 #5 44 80 81 55 0.000 0.000 0.080 S1 C2 N4 N2 #3 44 80 55 81 0.000 0.000 0.080 N2 C2 N4 S1 #1 81 80 55 44 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #6 N2 44 65 64 81 0 -0.007 0.000 0.000 7.000 0.000 S1 N1 #2 C1 #6 N3 44 65 64 40 0 -179.998 0.000 0.000 7.000 0.000 S1 C2 #7 N2 #3 C1 44 80 81 64 0 -0.005 0.000 0.000 4.000 0.000 S1 C2 #7 N2 #3 C3 44 80 81 1 0 -179.999 0.000 0.000 4.000 0.000 S1 C2 #7 N4 #5 H410 44 80 55 36 0 -0.002 0.000 0.000 4.800 0.000 S1 C2 #7 N4 #5 H420 44 80 55 36 0 -179.996 0.000 0.000 4.800 0.000 N1 S1 #1 C2 #7 N2 65 44 80 81 0 0.001 0.000 0.000 2.846 0.000 N1 S1 #1 C2 #7 N4 65 44 80 55 0 -179.999 0.000 0.000 2.846 0.000 N1 C1 #6 N2 #3 C2 65 64 81 80 0 0.008 0.000 0.000 6.000 0.000 N1 C1 #6 N2 #3 C3 65 64 81 1 0 -179.997 0.000 0.000 6.000 0.000 N1 C1 #6 N3 #4 C4 65 64 40 1 0 -0.007 0.000 0.000 3.600 0.000 N1 C1 #6 N3 #4 H3 65 64 40 28 0 179.998 0.000 0.000 3.600 0.000 N2 C1 #6 N3 #4 C4 81 64 40 1 0 -179.998 0.000 0.000 3.600 0.000 N2 C1 #6 N3 #4 H3 81 64 40 28 0 0.008 0.000 0.000 3.600 0.000 N2 C2 #7 N4 #5 H410 81 80 55 36 0 179.998 0.000 0.000 4.800 0.000 N2 C2 #7 N4 #5 H420 81 80 55 36 0 0.004 0.000 0.000 4.800 0.000 N3 C1 #6 N2 #3 C2 40 64 81 80 0 179.999 0.000 0.000 6.000 0.000 N3 C1 #6 N2 #3 C3 40 64 81 1 0 -0.006 0.000 0.000 6.000 0.000 N4 C2 #7 N2 #3 C1 55 80 81 64 0 179.996 0.000 0.000 4.000 0.000 N4 C2 #7 N2 #3 C3 55 80 81 1 0 0.001 0.000 0.000 4.000 0.000 C1 N1 #2 S1 #1 C2 64 65 44 80 0 0.003 0.000 0.000 7.000 0.000 C1 N2 #3 C3 #8 H31 64 81 1 5 0 -60.619 0.000 0.000 0.000 0.000 C1 N2 #3 C3 #8 H32 64 81 1 5 0 -179.998 0.000 0.000 0.000 0.000 C1 N2 #3 C3 #8 H33 64 81 1 5 0 60.628 0.000 0.000 0.000 0.000 C1 N3 #4 C4 #9 H41 64 40 1 5 0 -61.053 0.000 0.000 0.000 0.250 C1 N3 #4 C4 #9 H42 64 40 1 5 0 -179.999 0.000 0.000 0.000 0.250 C1 N3 #4 C4 #9 H43 64 40 1 5 0 61.059 0.000 0.000 0.000 0.250 C2 N2 #3 C3 #8 H31 80 81 1 5 0 119.375 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #8 H32 80 81 1 5 0 -0.004 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #8 H33 80 81 1 5 0 -119.378 0.000 0.000 0.000 0.000 H3 N3 #4 C4 #9 H41 28 40 1 5 0 118.942 -0.080 0.000 -0.105 0.000 H3 N3 #4 C4 #9 H42 28 40 1 5 0 -0.003 0.000 0.000 -0.105 0.000 H3 N3 #4 C4 #9 H43 28 40 1 5 0 -118.946 -0.080 0.000 -0.105 0.000 TOTAL TORSION STRAIN ENERGY = -0.1604 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -108.612 7.541 19.115 -11.573 -115.993 -0.160 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 S1 #1 3.751 -0.036 0.477 -0.513 -7.130 4.162 0.130 N4 #5 N1 #2 3.759 -0.071 0.079 -0.150 24.388 3.791 0.071 C1 #6 N4 #5 3.532 0.001 0.279 -0.277 -35.871 3.975 0.064 C2 #7 N3 #4 3.514 -0.023 0.248 -0.271 -49.121 3.890 0.070 C3 #8 S1 #1 3.939 -0.107 0.271 -0.377 4.098 4.180 0.128 C3 #8 N1 #2 3.658 -0.053 0.164 -0.217 -17.590 3.914 0.070 C3 #8 N3 #4 2.828 1.729 2.871 -1.142 -37.900 3.914 0.070 C3 #8 N4 #5 3.014 0.507 1.140 -0.633 -30.580 3.819 0.068 C4 #9 S1 #1 4.458 -0.112 0.056 -0.168 3.472 4.180 0.128 C4 #9 N1 #2 2.822 1.776 2.935 -1.159 -16.310 3.914 0.070 C4 #9 N2 #3 3.719 -0.067 0.096 -0.162 -18.219 3.819 0.068 C4 #9 C3 #8 4.279 -0.056 0.023 -0.079 14.553 3.938 0.068 H3 #10 N2 #3 2.662 0.065 0.278 -0.214 -27.443 3.146 0.036 H3 #10 C3 #8 2.550 0.305 0.640 -0.335 26.255 3.276 0.033 H410 #11 S1 #1 2.780 -0.030 0.032 -0.062 5.058 2.793 0.030 H410 #11 N2 #3 3.245 -0.035 0.024 -0.059 -25.412 3.146 0.036 H420 #12 N2 #3 2.648 0.074 0.295 -0.221 -31.026 3.146 0.036 H420 #12 C3 #8 2.768 0.061 0.259 -0.198 27.253 3.276 0.033 H31 #13 N3 #4 2.814 0.219 0.494 -0.275 0.000 3.563 0.030 H31 #13 C1 #6 2.776 0.522 0.893 -0.370 0.000 3.793 0.025 H31 #13 C2 #7 3.191 -0.005 0.113 -0.118 0.000 3.563 0.029 H31 #13 H3 #10 2.359 0.039 0.165 -0.126 0.000 2.792 0.021 H32 #14 S1 #1 4.323 -0.035 0.013 -0.048 0.000 3.929 0.044 H32 #14 N4 #5 2.650 0.309 0.644 -0.335 0.000 3.409 0.033 H32 #14 C1 #6 3.382 -0.001 0.102 -0.104 0.000 3.793 0.025 H32 #14 C2 #7 2.656 0.485 0.871 -0.385 0.000 3.563 0.029 H32 #14 H420 #12 2.071 0.379 0.671 -0.292 0.000 2.792 0.021 H33 #15 N3 #4 2.814 0.219 0.494 -0.275 0.000 3.563 0.030 H33 #15 C1 #6 2.776 0.522 0.893 -0.370 0.000 3.793 0.025 H33 #15 C2 #7 3.191 -0.005 0.113 -0.118 0.000 3.563 0.029 H33 #15 H3 #10 2.359 0.039 0.165 -0.126 0.000 2.792 0.021 H41 #16 N1 #2 2.840 0.188 0.447 -0.259 0.000 3.563 0.030 H41 #16 C1 #6 2.770 0.536 0.911 -0.375 0.000 3.793 0.025 H41 #16 H3 #10 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021 H42 #17 C1 #6 3.327 0.009 0.124 -0.115 0.000 3.793 0.025 H42 #17 H3 #10 2.234 0.125 0.305 -0.180 0.000 2.792 0.021 H43 #18 N1 #2 2.840 0.188 0.447 -0.259 0.000 3.563 0.030 H43 #18 C1 #6 2.770 0.536 0.911 -0.376 0.000 3.793 0.025 H43 #18 H3 #10 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFTUD : 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG 9909908401 MOL halgren O E = -18.7928 G = 2.95E-07 MMFF94S New Structure Name/Conformational Index: DEFTUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3 N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9 C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5 H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5 H431 #25 5 H432 #26 5 H433 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC H431 #25 HC H432 #26 HC H433 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711 N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661 C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150 H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000 C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000 H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.79281 Bond Stretching 2.91040 Angle Bending 18.23765 Out-of-Plane Bending 0.14087 Stretch-Bend 0.78572 Bond Torsion Rotatable Bonds 1.35695 Ring Bonds 0.00159 Total Torsion 1.35854 Nonbonded vdW Repulsion 69.29465 vdW Attraction -31.26166 Net vdW 38.03299 Electrostatic -80.25899 RMS gradient = 3.69E-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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 10 9 0 1.360 1.347 0.013 0.052 4.480 N1 #1 C6 #9 10 3 0 1.393 1.369 0.024 0.229 5.829 N1 #1 C11 #11 10 37 0 1.440 1.395 0.045 0.733 5.482 N2 #2 N3 #3 9 9 0 1.241 1.243 -0.002 0.002 7.256 N3 #3 C4 #4 9 3 1 1.372 1.364 0.008 0.029 6.273 C4 #4 N41 #5 3 40 0 1.390 1.370 0.020 0.166 6.110 C4 #4 N5 #8 3 9 0 1.292 1.290 0.002 0.003 10.077 N41 #5 C42 #6 40 1 0 1.455 1.446 0.009 0.029 4.922 N41 #5 C43 #7 40 1 0 1.452 1.446 0.006 0.015 4.922 C42 #6 H421 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C42 #6 H422 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C42 #6 H423 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C43 #7 H431 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C43 #7 H432 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C43 #7 H433 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 N5 #8 C6 #9 9 3 1 1.363 1.364 -0.001 0.000 6.273 C6 #9 O61 #10 3 7 0 1.228 1.222 0.006 0.032 12.950 C11 #11 C12 #12 37 37 0 1.412 1.374 0.038 0.528 5.573 C11 #11 C16 #16 37 37 0 1.403 1.374 0.029 0.328 5.573 C12 #12 C13 #13 37 37 0 1.400 1.374 0.026 0.262 5.573 C12 #12 H12 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C13 #13 C14 #14 37 37 0 1.388 1.374 0.014 0.080 5.573 C13 #13 H13 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #14 C15 #15 37 37 0 1.390 1.374 0.016 0.094 5.573 C14 #14 H14 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C15 #15 C16 #16 37 37 0 1.402 1.374 0.028 0.301 5.573 C15 #15 H15 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C16 #16 H16 #21 37 5 0 1.085 1.084 0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 2.9104 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 10 3 0 119.950 116.443 3.507 0.309 1.174 N2 N1 #1 C11 9 10 37 0 114.071 113.553 0.518 0.007 1.222 C6 N1 #1 C11 3 10 37 0 125.978 118.596 7.382 1.159 1.023 N1 N2 #2 N3 10 9 9 0 120.361 109.154 11.207 3.853 1.518 N2 N3 #3 C4 9 9 3 1 120.935 108.355 12.580 4.399 1.390 N3 C4 #4 N41 9 3 40 1 118.520 124.152 -5.632 0.736 1.018 N3 C4 #4 N5 9 3 9 1 122.283 120.094 2.189 0.116 1.119 N41 C4 #4 N5 40 3 9 0 119.197 128.078 -8.881 1.550 0.844 C4 N41 #5 C42 3 40 1 0 120.529 118.319 2.210 0.106 1.007 C4 N41 #5 C43 3 40 1 0 121.407 118.319 3.088 0.206 1.007 C42 N41 #5 C43 1 40 1 0 117.345 113.703 3.642 0.302 1.064 N41 C42 #6 H421 40 1 5 0 111.961 109.870 2.091 0.068 0.719 N41 C42 #6 H422 40 1 5 0 110.948 109.870 1.078 0.018 0.719 N41 C42 #6 H423 40 1 5 0 110.219 109.870 0.349 0.002 0.719 H421 C42 #6 H422 5 1 5 0 106.846 108.836 -1.990 0.045 0.516 H421 C42 #6 H423 5 1 5 0 107.892 108.836 -0.944 0.010 0.516 H422 C42 #6 H423 5 1 5 0 108.839 108.836 0.003 0.000 0.516 N41 C43 #7 H431 40 1 5 0 112.021 109.870 2.151 0.072 0.719 N41 C43 #7 H432 40 1 5 0 110.195 109.870 0.325 0.002 0.719 N41 C43 #7 H433 40 1 5 0 110.934 109.870 1.064 0.018 0.719 H431 C43 #7 H432 5 1 5 0 107.953 108.836 -0.883 0.009 0.516 H431 C43 #7 H433 5 1 5 0 106.838 108.836 -1.998 0.046 0.516 H432 C43 #7 H433 5 1 5 0 108.762 108.836 -0.074 0.000 0.516 C4 N5 #8 C6 3 9 3 1 119.016 111.488 7.528 1.417 1.204 N1 C6 #9 N5 10 3 9 1 117.453 116.608 0.845 0.018 1.154 N1 C6 #9 O61 10 3 7 0 124.413 127.152 -2.739 0.152 0.907 N5 C6 #9 O61 9 3 7 1 118.135 127.084 -8.949 2.140 1.147 N1 C11 #11 C12 10 37 37 0 120.093 117.918 2.175 0.105 1.025 N1 C11 #11 C16 10 37 37 0 123.253 117.918 5.335 0.616 1.025 C12 C11 #11 C16 37 37 37 0 116.654 119.977 -3.323 0.166 0.669 C11 C12 #12 C13 37 37 37 0 121.890 119.977 1.913 0.053 0.669 C11 C12 #12 H12 37 37 5 0 121.164 120.571 0.593 0.004 0.563 C13 C12 #12 H12 37 37 5 0 116.946 120.571 -3.625 0.166 0.563 C12 C13 #13 C14 37 37 37 0 120.041 119.977 0.064 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.891 120.571 -0.680 0.006 0.563 C14 C13 #13 H13 37 37 5 0 120.068 120.571 -0.503 0.003 0.563 C13 C14 #14 C15 37 37 37 0 119.402 119.977 -0.575 0.005 0.669 C13 C14 #14 H14 37 37 5 0 120.356 120.571 -0.215 0.001 0.563 C15 C14 #14 H14 37 37 5 0 120.243 120.571 -0.328 0.001 0.563 C14 C15 #15 C16 37 37 37 0 120.449 119.977 0.472 0.003 0.669 C14 C15 #15 H15 37 37 5 0 119.994 120.571 -0.577 0.004 0.563 C16 C15 #15 H15 37 37 5 0 119.557 120.571 -1.014 0.013 0.563 C11 C16 #16 C15 37 37 37 0 121.565 119.977 1.588 0.037 0.669 C11 C16 #16 H16 37 37 5 0 122.367 120.571 1.796 0.039 0.563 C15 C16 #16 H16 37 37 5 0 116.068 120.571 -4.503 0.258 0.563 TOTAL ANGLE STRAIN ENERGY = 18.2377 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 10 3 0 119.950 3.507 0.013 0.034 0.300 C6 N1 #1 N2 3 10 9 0 119.950 3.507 0.024 0.063 0.300 N2 N1 #1 C11 9 10 37 0 114.071 0.518 0.013 0.005 0.300 C11 N1 #1 N2 37 10 9 0 114.071 0.518 0.045 0.018 0.300 C6 N1 #1 C11 3 10 37 0 125.978 7.382 0.024 0.133 0.300 C11 N1 #1 C6 37 10 3 0 125.978 7.382 0.045 0.251 0.300 N1 N2 #2 N3 10 9 9 0 120.361 11.207 0.013 0.109 0.300 N3 N2 #2 N1 9 9 10 0 120.361 11.207 -0.002 -0.015 0.300 N2 N3 #3 C4 9 9 3 1 120.935 12.580 -0.002 -0.016 0.300 C4 N3 #3 N2 3 9 9 1 120.935 12.580 0.008 0.077 0.300 N3 C4 #4 N41 9 3 40 1 118.520 -5.632 0.008 -0.035 0.300 N41 C4 #4 N3 40 3 9 1 118.520 -5.632 0.020 -0.084 0.300 N3 C4 #4 N5 9 3 9 1 122.283 2.189 0.008 0.013 0.300 N5 C4 #4 N3 9 3 9 1 122.283 2.189 0.002 0.003 0.300 N41 C4 #4 N5 40 3 9 0 119.197 -8.881 0.020 -0.115 0.260 N5 C4 #4 N41 9 3 40 0 119.197 -8.881 0.002 -0.030 0.680 C4 N41 #5 C42 3 40 1 0 120.529 2.210 0.020 0.033 0.300 C42 N41 #5 C4 1 40 3 0 120.529 2.210 0.009 0.015 0.300 C4 N41 #5 C43 3 40 1 0 121.407 3.088 0.020 0.046 0.300 C43 N41 #5 C4 1 40 3 0 121.407 3.088 0.006 0.015 0.300 C42 N41 #5 C43 1 40 1 0 117.345 3.642 0.009 0.025 0.300 C43 N41 #5 C42 1 40 1 0 117.345 3.642 0.006 0.018 0.300 N41 C42 #6 H421 40 1 5 0 111.961 2.091 0.009 0.016 0.335 H421 C42 #6 N41 5 1 40 0 111.961 2.091 0.002 0.000 0.023 N41 C42 #6 H422 40 1 5 0 110.948 1.078 0.009 0.008 0.335 H422 C42 #6 N41 5 1 40 0 110.948 1.078 0.002 0.000 0.023 N41 C42 #6 H423 40 1 5 0 110.219 0.349 0.009 0.003 0.335 H423 C42 #6 N41 5 1 40 0 110.219 0.349 0.002 0.000 0.023 H421 C42 #6 H422 5 1 5 0 106.846 -1.990 0.002 -0.001 0.115 H422 C42 #6 H421 5 1 5 0 106.846 -1.990 0.002 -0.001 0.115 H421 C42 #6 H423 5 1 5 0 107.892 -0.944 0.002 -0.001 0.115 H423 C42 #6 H421 5 1 5 0 107.892 -0.944 0.002 -0.001 0.115 H422 C42 #6 H423 5 1 5 0 108.839 0.003 0.002 0.000 0.115 H423 C42 #6 H422 5 1 5 0 108.839 0.003 0.002 0.000 0.115 N41 C43 #7 H431 40 1 5 0 112.021 2.151 0.006 0.012 0.335 H431 C43 #7 N41 5 1 40 0 112.021 2.151 0.002 0.000 0.023 N41 C43 #7 H432 40 1 5 0 110.195 0.325 0.006 0.002 0.335 H432 C43 #7 N41 5 1 40 0 110.195 0.325 0.002 0.000 0.023 N41 C43 #7 H433 40 1 5 0 110.934 1.064 0.006 0.006 0.335 H433 C43 #7 N41 5 1 40 0 110.934 1.064 0.002 0.000 0.023 H431 C43 #7 H432 5 1 5 0 107.953 -0.883 0.002 -0.001 0.115 H432 C43 #7 H431 5 1 5 0 107.953 -0.883 0.002 0.000 0.115 H431 C43 #7 H433 5 1 5 0 106.838 -1.998 0.002 -0.001 0.115 H433 C43 #7 H431 5 1 5 0 106.838 -1.998 0.002 -0.001 0.115 H432 C43 #7 H433 5 1 5 0 108.762 -0.074 0.002 0.000 0.115 H433 C43 #7 H432 5 1 5 0 108.762 -0.074 0.002 0.000 0.115 C4 N5 #8 C6 3 9 3 1 119.016 7.528 0.002 0.011 0.300 C6 N5 #8 C4 3 9 3 1 119.016 7.528 -0.001 -0.006 0.300 N1 C6 #9 N5 10 3 9 1 117.453 0.845 0.024 0.015 0.300 N5 C6 #9 N1 9 3 10 1 117.453 0.845 -0.001 -0.001 0.300 N1 C6 #9 O61 10 3 7 0 124.413 -2.739 0.024 -0.058 0.353 O61 C6 #9 N1 7 3 10 0 124.413 -2.739 0.006 -0.031 0.771 N5 C6 #9 O61 9 3 7 2 118.135 -8.949 -0.001 0.007 0.300 O61 C6 #9 N5 7 3 9 2 118.135 -8.949 0.006 -0.040 0.300 N1 C11 #11 C12 10 37 37 0 120.093 2.175 0.045 0.074 0.300 C12 C11 #11 N1 37 37 10 0 120.093 2.175 0.038 0.062 0.300 N1 C11 #11 C16 10 37 37 0 123.253 5.335 0.045 0.181 0.300 C16 C11 #11 N1 37 37 10 0 123.253 5.335 0.029 0.118 0.300 C12 C11 #11 C16 37 37 37 0 116.654 -3.323 0.038 0.129 -0.411 C16 C11 #11 C12 37 37 37 0 116.654 -3.323 0.029 0.101 -0.411 C11 C12 #12 C13 37 37 37 0 121.890 1.913 0.038 -0.074 -0.411 C13 C12 #12 C11 37 37 37 0 121.890 1.913 0.026 -0.052 -0.411 C11 C12 #12 H12 37 37 5 0 121.164 0.593 0.038 0.014 0.250 H12 C12 #12 C11 5 37 37 0 121.164 0.593 0.004 0.002 0.279 C13 C12 #12 H12 37 37 5 0 116.946 -3.625 0.026 -0.060 0.250 H12 C12 #12 C13 5 37 37 0 116.946 -3.625 0.004 -0.010 0.279 C12 C13 #13 C14 37 37 37 0 120.041 0.064 0.026 -0.002 -0.411 C14 C13 #13 C12 37 37 37 0 120.041 0.064 0.014 -0.001 -0.411 C12 C13 #13 H13 37 37 5 0 119.891 -0.680 0.026 -0.011 0.250 H13 C13 #13 C12 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279 C14 C13 #13 H13 37 37 5 0 120.068 -0.503 0.014 -0.005 0.250 H13 C13 #13 C14 5 37 37 0 120.068 -0.503 0.003 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 119.402 -0.575 0.014 0.009 -0.411 C15 C14 #14 C13 37 37 37 0 119.402 -0.575 0.016 0.009 -0.411 C13 C14 #14 H14 37 37 5 0 120.356 -0.215 0.014 -0.002 0.250 H14 C14 #14 C13 5 37 37 0 120.356 -0.215 0.003 0.000 0.279 C15 C14 #14 H14 37 37 5 0 120.243 -0.328 0.016 -0.003 0.250 H14 C14 #14 C15 5 37 37 0 120.243 -0.328 0.003 -0.001 0.279 C14 C15 #15 C16 37 37 37 0 120.449 0.472 0.016 -0.008 -0.411 C16 C15 #15 C14 37 37 37 0 120.449 0.472 0.028 -0.014 -0.411 C14 C15 #15 H15 37 37 5 0 119.994 -0.577 0.016 -0.006 0.250 H15 C15 #15 C14 5 37 37 0 119.994 -0.577 0.004 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 119.557 -1.014 0.028 -0.018 0.250 H15 C15 #15 C16 5 37 37 0 119.557 -1.014 0.004 -0.003 0.279 C11 C16 #16 C15 37 37 37 0 121.565 1.588 0.029 -0.048 -0.411 C15 C16 #16 C11 37 37 37 0 121.565 1.588 0.028 -0.046 -0.411 C11 C16 #16 H16 37 37 5 0 122.367 1.796 0.029 0.033 0.250 H16 C16 #16 C11 5 37 37 0 122.367 1.796 0.001 0.001 0.279 C15 C16 #16 H16 37 37 5 0 116.068 -4.503 0.028 -0.080 0.250 H16 C16 #16 C15 5 37 37 0 116.068 -4.503 0.001 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7857 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C6 C11 #11 9 10 3 37 0.076 0.000 0.015 N2 N1 C11 C6 #9 9 10 37 3 -0.072 0.000 0.015 C6 N1 C11 N2 #2 3 10 37 9 0.081 0.000 0.015 N3 C4 N41 N5 #8 9 3 40 9 0.161 0.000 0.130 N3 C4 N5 N41 #5 9 3 9 40 -0.167 0.000 0.130 N41 C4 N5 N3 #3 40 3 9 9 0.162 0.000 0.130 C4 N41 C42 C43 #7 3 40 1 1 -8.500 0.048 0.030 C4 N41 C43 C42 #6 3 40 1 1 8.579 0.048 0.030 C42 N41 C43 C4 #4 1 40 1 3 -8.241 0.045 0.030 N1 C6 N5 O61 #10 10 3 9 7 0.064 0.000 0.130 N1 C6 O61 N5 #8 10 3 7 9 -0.069 0.000 0.130 N5 C6 O61 N1 #1 9 3 7 10 0.064 0.000 0.130 N1 C11 C12 C16 #16 10 37 37 37 0.000 0.000 0.035 N1 C11 C16 C12 #12 10 37 37 37 0.000 0.000 0.035 C12 C11 C16 N1 #1 37 37 37 10 0.000 0.000 0.035 C11 C12 C13 H12 #17 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015 C12 C13 C14 H13 #18 37 37 37 5 0.000 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015 C13 C14 C15 H14 #19 37 37 37 5 0.000 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015 C14 C15 C16 H15 #20 37 37 37 5 0.000 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 0.000 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 0.000 0.000 0.015 C11 C16 C15 H16 #21 37 37 37 5 0.000 0.000 0.015 C11 C16 H16 C15 #15 37 37 5 37 0.000 0.000 0.015 C15 C16 H16 C11 #11 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1409 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 10 9 9 3 0 -0.255 0.000 0.000 12.000 0.000 N1 C6 #9 N5 #8 C4 10 3 9 3 1 -0.189 0.000 0.000 1.800 0.000 N1 C11 #11 C12 #12 C13 10 37 37 37 0 -179.994 0.000 0.000 7.000 0.000 N1 C11 #11 C12 #12 H12 10 37 37 5 0 0.024 0.000 0.000 7.000 0.000 N1 C11 #11 C16 #16 C15 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000 N1 C11 #11 C16 #16 H16 10 37 37 5 0 0.048 0.000 0.000 7.000 0.000 N2 N1 #1 C6 #9 N5 9 10 3 9 2 0.354 0.000 0.000 6.000 0.000 N2 N1 #1 C6 #9 O61 9 10 3 7 0 -179.569 0.000 0.000 6.000 0.000 N2 N1 #1 C11 #11 C12 9 10 37 37 0 0.289 0.000 0.000 6.000 0.000 N2 N1 #1 C11 #11 C16 9 10 37 37 0 -179.660 0.000 0.000 6.000 0.000 N2 N3 #3 C4 #4 N41 9 9 3 40 1 -179.758 0.000 0.000 1.800 0.000 N2 N3 #3 C4 #4 N5 9 9 3 9 1 0.432 0.000 0.000 1.800 0.000 N3 N2 #2 N1 #1 C6 9 9 10 3 0 -0.130 0.000 0.000 6.000 0.000 N3 N2 #2 N1 #1 C11 9 9 10 37 0 179.953 0.000 0.000 6.000 0.000 N3 C4 #4 N41 #5 C42 9 3 40 1 2 -175.357 0.024 0.000 3.600 0.000 N3 C4 #4 N41 #5 C43 9 3 40 1 2 -5.331 0.031 0.000 3.600 0.000 N3 C4 #4 N5 #8 C6 9 3 9 3 0 -0.188 0.000 0.000 16.000 0.000 C4 N41 #5 C42 #6 H421 3 40 1 5 0 -170.401 0.015 0.000 0.000 0.250 C4 N41 #5 C42 #6 H422 3 40 1 5 0 -51.129 0.013 0.000 0.000 0.250 C4 N41 #5 C42 #6 H423 3 40 1 5 0 69.499 0.015 0.000 0.000 0.250 C4 N41 #5 C43 #7 H431 3 40 1 5 0 169.512 0.018 0.000 0.000 0.250 C4 N41 #5 C43 #7 H432 3 40 1 5 0 -70.286 0.018 0.000 0.000 0.250 C4 N41 #5 C43 #7 H433 3 40 1 5 0 50.220 0.016 0.000 0.000 0.250 C4 N5 #8 C6 #9 O61 3 9 3 7 1 179.739 0.000 0.000 1.800 0.000 N41 C4 #4 N5 #8 C6 40 3 9 3 0 -179.997 0.000 0.000 16.000 0.000 C42 N41 #5 C4 #4 N5 1 40 3 9 0 4.459 0.024 0.000 3.900 0.000 C42 N41 #5 C43 #7 H431 1 40 1 5 0 -20.156 0.187 0.000 0.000 0.250 C42 N41 #5 C43 #7 H432 1 40 1 5 0 100.045 0.188 0.000 0.000 0.250 C42 N41 #5 C43 #7 H433 1 40 1 5 0 -139.448 0.191 0.000 0.000 0.250 C43 N41 #5 C4 #4 N5 1 40 3 9 0 174.485 0.036 0.000 3.900 0.000 C43 N41 #5 C42 #6 H421 1 40 1 5 0 19.178 0.192 0.000 0.000 0.250 C43 N41 #5 C42 #6 H422 1 40 1 5 0 138.449 0.196 0.000 0.000 0.250 C43 N41 #5 C42 #6 H423 1 40 1 5 0 -100.922 0.193 0.000 0.000 0.250 N5 C6 #9 N1 #1 C11 9 3 10 37 2 -179.740 0.000 0.000 6.000 0.000 C6 N1 #1 C11 #11 C12 3 10 37 37 0 -179.621 0.000 0.000 6.000 0.000 C6 N1 #1 C11 #11 C16 3 10 37 37 0 0.429 0.000 0.000 6.000 0.000 O61 C6 #9 N1 #1 C11 7 3 10 37 0 0.337 0.000 0.000 6.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.014 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.026 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 H15 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C12 C11 #11 C16 #16 C15 37 37 37 37 0 0.047 0.000 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.008 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.041 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.967 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 37 37 37 5 0 179.927 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C16 C11 #11 C12 #12 H12 37 37 37 5 0 179.977 0.000 0.000 7.000 0.000 C16 C15 #15 C14 #14 H14 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000 H15 C15 #15 C16 #16 H16 5 37 37 5 0 -0.043 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.3585 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.869 38.033 69.295 -31.262 -80.259 1.357 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.634 3.934 5.796 -1.862 -7.587 3.938 0.070 N41 #5 N1 #1 4.023 -0.069 0.047 -0.116 7.390 3.890 0.072 N41 #5 N2 #2 3.518 -0.039 0.216 -0.255 3.411 3.841 0.072 C42 #6 N3 #3 3.713 -0.065 0.116 -0.181 -5.154 3.867 0.069 C43 #7 N2 #2 4.044 -0.064 0.039 -0.103 -1.856 3.867 0.069 C43 #7 N3 #3 2.804 1.641 2.748 -1.107 -6.795 3.867 0.069 N5 #8 N2 #2 2.700 2.090 3.378 -1.287 3.711 3.789 0.072 N5 #8 C42 #6 2.764 1.946 3.161 -1.215 -21.596 3.867 0.069 N5 #8 C43 #7 3.647 -0.058 0.145 -0.203 -16.434 3.867 0.069 C6 #9 N3 #3 2.686 2.836 4.346 -1.510 -16.152 3.892 0.069 C6 #9 N41 #5 3.565 -0.025 0.242 -0.267 -45.672 3.938 0.070 C6 #9 C42 #6 4.125 -0.064 0.040 -0.104 24.688 3.961 0.068 O61 #10 N2 #2 3.529 -0.068 0.112 -0.180 2.459 3.655 0.072 O61 #10 N3 #3 3.914 -0.062 0.030 -0.092 10.076 3.655 0.072 O61 #10 C4 #4 3.390 -0.014 0.251 -0.265 -29.339 3.776 0.066 C11 #11 N3 #3 3.510 0.031 0.349 -0.318 -1.727 4.015 0.066 C11 #11 C4 #4 4.069 -0.067 0.073 -0.140 6.707 4.095 0.067 C11 #11 N5 #8 3.723 -0.046 0.171 -0.217 -5.105 4.015 0.066 C11 #11 O61 #10 2.937 0.948 1.732 -0.784 -5.561 3.916 0.061 C12 #12 N2 #2 2.703 3.519 5.222 -1.703 0.841 4.015 0.066 C12 #12 N3 #3 3.939 -0.066 0.085 -0.150 2.634 4.015 0.066 C12 #12 C6 #9 3.783 -0.044 0.181 -0.224 -8.196 4.095 0.067 C12 #12 O61 #10 4.337 -0.046 0.016 -0.062 6.472 3.916 0.061 C13 #13 N1 #1 3.766 -0.048 0.172 -0.220 1.126 4.055 0.068 C13 #13 N2 #2 4.102 -0.065 0.050 -0.115 0.744 4.015 0.066 C14 #14 N1 #1 4.281 -0.061 0.034 -0.095 1.323 4.055 0.068 C14 #14 C11 #11 2.841 3.368 5.037 -1.669 -1.512 4.193 0.068 C15 #15 N1 #1 3.785 -0.051 0.162 -0.213 1.120 4.055 0.068 C15 #15 C6 #9 4.430 -0.056 0.024 -0.080 -9.352 4.095 0.067 C15 #15 O61 #10 4.179 -0.053 0.026 -0.079 6.713 3.916 0.061 C15 #15 C12 #12 2.772 4.292 6.244 -1.953 1.986 4.193 0.068 C16 #16 N2 #2 3.671 -0.034 0.204 -0.238 0.622 4.015 0.066 C16 #16 N5 #8 4.383 -0.053 0.021 -0.075 7.427 4.015 0.066 C16 #16 C6 #9 3.028 1.249 2.192 -0.943 -10.206 4.095 0.067 C16 #16 O61 #10 2.842 1.430 2.398 -0.968 9.818 3.916 0.061 C16 #16 C13 #13 2.782 4.143 6.050 -1.908 1.979 4.193 0.068 H12 #17 N1 #1 2.715 0.374 0.720 -0.346 -1.554 3.563 0.030 H12 #17 N2 #2 2.371 1.502 2.254 -0.753 -1.276 3.489 0.031 H12 #17 N3 #3 3.505 -0.031 0.029 -0.060 -2.956 3.489 0.031 H12 #17 C14 #14 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025 H12 #17 C15 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H12 #17 C16 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #18 C11 #11 3.436 -0.009 0.084 -0.094 1.254 3.793 0.025 H13 #18 C15 #15 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H13 #18 C16 #16 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H13 #18 H12 #17 2.435 0.081 0.238 -0.157 2.255 2.970 0.022 H14 #19 C11 #11 3.928 -0.023 0.016 -0.039 1.465 3.793 0.025 H14 #19 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H14 #19 C16 #16 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H14 #19 H13 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H15 #20 C11 #11 3.426 -0.008 0.088 -0.095 1.258 3.793 0.025 H15 #20 C12 #12 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025 H15 #20 C13 #13 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H15 #20 H14 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H16 #21 N1 #1 2.789 0.252 0.544 -0.291 -1.513 3.563 0.030 H16 #21 C6 #9 2.780 0.326 0.637 -0.311 14.803 3.633 0.027 H16 #21 O61 #10 2.172 2.254 3.285 -1.031 -12.780 3.280 0.036 H16 #21 C12 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H16 #21 C13 #13 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H16 #21 C14 #14 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025 H16 #21 H15 #20 2.416 0.095 0.260 -0.165 2.273 2.970 0.022 H421 #22 C4 #4 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027 H421 #22 C43 #7 2.575 0.778 1.266 -0.489 0.000 3.599 0.028 H422 #23 C4 #4 2.731 0.415 0.763 -0.348 0.000 3.633 0.027 H422 #23 C43 #7 3.317 -0.018 0.078 -0.095 0.000 3.599 0.028 H422 #23 N5 #8 2.630 0.454 0.844 -0.389 0.000 3.489 0.031 H422 #23 C6 #9 3.916 -0.023 0.010 -0.034 0.000 3.633 0.027 H423 #24 C4 #4 2.842 0.236 0.505 -0.270 0.000 3.633 0.027 H423 #24 C43 #7 3.078 0.036 0.191 -0.155 0.000 3.599 0.028 H423 #24 N5 #8 2.913 0.078 0.280 -0.201 0.000 3.489 0.031 H431 #25 C4 #4 3.391 -0.021 0.065 -0.086 0.000 3.633 0.027 H431 #25 C42 #6 2.578 0.768 1.253 -0.485 0.000 3.599 0.028 H431 #25 H421 #22 2.190 0.417 0.727 -0.310 0.000 2.970 0.022 H432 #26 N3 #3 2.961 0.051 0.232 -0.181 0.000 3.489 0.031 H432 #26 C4 #4 2.858 0.216 0.476 -0.260 0.000 3.633 0.027 H432 #26 C42 #6 3.071 0.039 0.196 -0.157 0.000 3.599 0.028 H433 #27 N2 #2 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031 H433 #27 N3 #3 2.637 0.438 0.820 -0.382 0.000 3.489 0.031 H433 #27 C4 #4 2.738 0.402 0.745 -0.343 0.000 3.633 0.027 H433 #27 C42 #6 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFVAL : 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T 9909908401 MOL halgren O E = 14.9218 G = 9.13E-07 MMFF94S New Structure Name/Conformational Index: DEFVAL RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7 N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1 C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37 C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37 C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5 H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5 H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5 H532 #29 5 H533 #30 5 H1 #31 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC H532 #29 HC H533 #30 HC H1 #31 HNCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570 N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369 C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150 C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150 C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150 H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000 N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000 C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000 C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000 H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.92181 Bond Stretching 2.99189 Angle Bending 15.07255 Out-of-Plane Bending 0.23369 Stretch-Bend 0.06251 Bond Torsion Rotatable Bonds 9.37790 Ring Bonds 0.18621 Total Torsion 9.56411 Nonbonded vdW Repulsion 57.28134 vdW Attraction -29.35604 Net vdW 27.92529 Electrostatic -40.92824 RMS gradient = 4.05E-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 54 0 1.331 1.323 0.008 0.023 4.991 N1 #1 C5 #6 9 3 1 1.396 1.364 0.032 0.439 6.273 N2 #2 C3 #3 54 3 1 1.539 1.563 -0.024 0.117 2.771 N2 #2 N21 #10 54 40 0 1.266 1.256 0.010 0.050 6.817 C3 #3 O31 #4 3 7 0 1.216 1.222 -0.006 0.037 12.950 C3 #3 N4 #5 3 9 1 1.341 1.364 -0.023 0.244 6.273 N4 #5 C5 #6 9 3 0 1.303 1.290 0.013 0.122 10.077 C5 #6 N51 #7 3 40 0 1.381 1.370 0.011 0.051 6.110 N51 #7 C52 #8 40 1 0 1.459 1.446 0.013 0.060 4.922 N51 #7 C53 #9 40 1 0 1.463 1.446 0.017 0.094 4.922 C52 #8 H521 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C52 #8 H522 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C52 #8 H523 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C53 #9 H531 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C53 #9 H532 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C53 #9 H533 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 N21 #10 C22 #11 40 37 0 1.410 1.398 0.012 0.060 6.168 N21 #10 H1 #31 40 28 0 1.021 1.018 0.003 0.004 6.576 C22 #11 C23 #12 37 37 0 1.406 1.374 0.032 0.378 5.573 C22 #11 C27 #16 37 37 0 1.404 1.374 0.030 0.329 5.573 C23 #12 C24 #13 37 37 0 1.398 1.374 0.024 0.225 5.573 C23 #12 H23 #18 37 5 0 1.089 1.084 0.005 0.010 5.306 C24 #13 C25 #14 37 37 0 1.396 1.374 0.022 0.182 5.573 C24 #13 H24 #19 37 5 0 1.089 1.084 0.005 0.011 5.306 C25 #14 C26 #15 37 37 0 1.396 1.374 0.022 0.194 5.573 C25 #14 C28 #17 37 1 0 1.501 1.486 0.015 0.081 4.957 C26 #15 C27 #16 37 37 0 1.400 1.374 0.026 0.257 5.573 C26 #15 H26 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C27 #16 H27 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C28 #17 H281 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C28 #17 H282 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C28 #17 H283 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9919 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 54 9 3 1 101.229 98.943 2.286 0.185 1.643 N1 N2 #2 C3 9 54 3 1 109.292 114.457 -5.165 0.683 1.128 N1 N2 #2 N21 9 54 40 0 130.008 123.403 6.605 1.090 1.195 C3 N2 #2 N21 3 54 40 1 120.540 116.439 4.101 0.396 1.105 N2 C3 #3 O31 54 3 7 1 120.456 114.184 6.272 1.062 1.288 N2 C3 #3 N4 54 3 9 2 104.737 108.056 -3.319 0.307 1.244 O31 C3 #3 N4 7 3 9 1 134.800 127.084 7.716 1.417 1.147 C3 N4 #5 C5 3 9 3 1 106.124 111.488 -5.364 0.788 1.204 N1 C5 #6 N4 9 3 9 1 118.571 120.094 -1.523 0.058 1.119 N1 C5 #6 N51 9 3 40 1 120.517 124.152 -3.635 0.302 1.018 N4 C5 #6 N51 9 3 40 0 120.912 128.078 -7.166 0.998 0.844 C5 N51 #7 C52 3 40 1 0 122.226 118.319 3.907 0.328 1.007 C5 N51 #7 C53 3 40 1 0 120.941 118.319 2.622 0.149 1.007 C52 N51 #7 C53 1 40 1 0 115.993 113.703 2.290 0.120 1.064 N51 C52 #8 H521 40 1 5 0 110.967 109.870 1.097 0.019 0.719 N51 C52 #8 H522 40 1 5 0 111.839 109.870 1.969 0.060 0.719 N51 C52 #8 H523 40 1 5 0 109.975 109.870 0.105 0.000 0.719 H521 C52 #8 H522 5 1 5 0 106.885 108.836 -1.951 0.044 0.516 H521 C52 #8 H523 5 1 5 0 108.703 108.836 -0.133 0.000 0.516 H522 C52 #8 H523 5 1 5 0 108.353 108.836 -0.483 0.003 0.516 N51 C53 #9 H531 40 1 5 0 110.805 109.870 0.935 0.014 0.719 N51 C53 #9 H532 40 1 5 0 110.015 109.870 0.145 0.000 0.719 N51 C53 #9 H533 40 1 5 0 111.915 109.870 2.045 0.065 0.719 H531 C53 #9 H532 5 1 5 0 108.853 108.836 0.017 0.000 0.516 H531 C53 #9 H533 5 1 5 0 107.002 108.836 -1.834 0.039 0.516 H532 C53 #9 H533 5 1 5 0 108.135 108.836 -0.701 0.006 0.516 N2 N21 #10 C22 54 40 37 0 121.345 107.777 13.568 5.093 1.394 N2 N21 #10 H1 54 40 28 0 123.137 118.714 4.423 0.307 0.738 C22 N21 #10 H1 37 40 28 0 115.415 110.288 5.127 0.368 0.662 N21 C22 #11 C23 40 37 37 0 117.670 121.633 -3.963 0.370 1.045 N21 C22 #11 C27 40 37 37 0 124.682 121.633 3.049 0.208 1.045 C23 C22 #11 C27 37 37 37 0 117.626 119.977 -2.351 0.082 0.669 C22 C23 #12 C24 37 37 37 0 121.334 119.977 1.357 0.027 0.669 C22 C23 #12 H23 37 37 5 0 121.013 120.571 0.442 0.002 0.563 C24 C23 #12 H23 37 37 5 0 117.649 120.571 -2.922 0.108 0.563 C23 C24 #13 C25 37 37 37 0 120.440 119.977 0.463 0.003 0.669 C23 C24 #13 H24 37 37 5 0 119.448 120.571 -1.123 0.016 0.563 C25 C24 #13 H24 37 37 5 0 120.111 120.571 -0.460 0.003 0.563 C24 C25 #14 C26 37 37 37 0 118.861 119.977 -1.116 0.018 0.669 C24 C25 #14 C28 37 37 1 0 120.519 120.419 0.100 0.000 0.803 C26 C25 #14 C28 37 37 1 0 120.580 120.419 0.161 0.000 0.803 C25 C26 #15 C27 37 37 37 0 120.652 119.977 0.675 0.007 0.669 C25 C26 #15 H26 37 37 5 0 119.886 120.571 -0.685 0.006 0.563 C27 C26 #15 H26 37 37 5 0 119.457 120.571 -1.114 0.015 0.563 C22 C27 #16 C26 37 37 37 0 121.079 119.977 1.102 0.018 0.669 C22 C27 #16 H27 37 37 5 0 122.049 120.571 1.478 0.027 0.563 C26 C27 #16 H27 37 37 5 0 116.821 120.571 -3.750 0.178 0.563 C25 C28 #17 H281 37 1 5 0 109.961 109.491 0.470 0.003 0.627 C25 C28 #17 H282 37 1 5 0 110.893 109.491 1.402 0.027 0.627 C25 C28 #17 H283 37 1 5 0 110.885 109.491 1.394 0.026 0.627 H281 C28 #17 H282 5 1 5 0 108.893 108.836 0.057 0.000 0.516 H281 C28 #17 H283 5 1 5 0 108.892 108.836 0.056 0.000 0.516 H282 C28 #17 H283 5 1 5 0 107.241 108.836 -1.595 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 15.0726 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 54 9 3 1 101.229 2.286 0.008 0.014 0.300 C5 N1 #1 N2 3 9 54 1 101.229 2.286 0.032 0.055 0.300 N1 N2 #2 C3 9 54 3 1 109.292 -5.165 0.008 -0.031 0.300 C3 N2 #2 N1 3 54 9 1 109.292 -5.165 -0.024 0.092 0.300 N1 N2 #2 N21 9 54 40 0 130.008 6.605 0.008 0.040 0.300 N21 N2 #2 N1 40 54 9 0 130.008 6.605 0.010 0.051 0.300 C3 N2 #2 N21 3 54 40 1 120.540 4.101 -0.024 -0.073 0.300 N21 N2 #2 C3 40 54 3 1 120.540 4.101 0.010 0.031 0.300 N2 C3 #3 O31 54 3 7 2 120.456 6.272 -0.024 -0.112 0.300 O31 C3 #3 N2 7 3 54 2 120.456 6.272 -0.006 -0.029 0.300 N2 C3 #3 N4 54 3 9 3 104.737 -3.319 -0.024 0.059 0.300 N4 C3 #3 N2 9 3 54 3 104.737 -3.319 -0.023 0.057 0.300 O31 C3 #3 N4 7 3 9 2 134.800 7.716 -0.006 -0.036 0.300 N4 C3 #3 O31 9 3 7 2 134.800 7.716 -0.023 -0.132 0.300 C3 N4 #5 C5 3 9 3 1 106.124 -5.364 -0.023 0.092 0.300 C5 N4 #5 C3 3 9 3 1 106.124 -5.364 0.013 -0.053 0.300 N1 C5 #6 N4 9 3 9 1 118.571 -1.523 0.032 -0.037 0.300 N4 C5 #6 N1 9 3 9 1 118.571 -1.523 0.013 -0.015 0.300 N1 C5 #6 N51 9 3 40 1 120.517 -3.635 0.032 -0.088 0.300 N51 C5 #6 N1 40 3 9 1 120.517 -3.635 0.011 -0.030 0.300 N4 C5 #6 N51 9 3 40 0 120.912 -7.166 0.013 -0.161 0.680 N51 C5 #6 N4 40 3 9 0 120.912 -7.166 0.011 -0.051 0.260 C5 N51 #7 C52 3 40 1 0 122.226 3.907 0.011 0.032 0.300 C52 N51 #7 C5 1 40 3 0 122.226 3.907 0.013 0.039 0.300 C5 N51 #7 C53 3 40 1 0 120.941 2.622 0.011 0.022 0.300 C53 N51 #7 C5 1 40 3 0 120.941 2.622 0.017 0.033 0.300 C52 N51 #7 C53 1 40 1 0 115.993 2.290 0.013 0.023 0.300 C53 N51 #7 C52 1 40 1 0 115.993 2.290 0.017 0.029 0.300 N51 C52 #8 H521 40 1 5 0 110.967 1.097 0.013 0.012 0.335 H521 C52 #8 N51 5 1 40 0 110.967 1.097 0.002 0.000 0.023 N51 C52 #8 H522 40 1 5 0 111.839 1.969 0.013 0.022 0.335 H522 C52 #8 N51 5 1 40 0 111.839 1.969 0.002 0.000 0.023 N51 C52 #8 H523 40 1 5 0 109.975 0.105 0.013 0.001 0.335 H523 C52 #8 N51 5 1 40 0 109.975 0.105 0.002 0.000 0.023 H521 C52 #8 H522 5 1 5 0 106.885 -1.951 0.002 -0.001 0.115 H522 C52 #8 H521 5 1 5 0 106.885 -1.951 0.002 -0.001 0.115 H521 C52 #8 H523 5 1 5 0 108.703 -0.133 0.002 0.000 0.115 H523 C52 #8 H521 5 1 5 0 108.703 -0.133 0.002 0.000 0.115 H522 C52 #8 H523 5 1 5 0 108.353 -0.483 0.002 0.000 0.115 H523 C52 #8 H522 5 1 5 0 108.353 -0.483 0.002 0.000 0.115 N51 C53 #9 H531 40 1 5 0 110.805 0.935 0.017 0.013 0.335 H531 C53 #9 N51 5 1 40 0 110.805 0.935 0.002 0.000 0.023 N51 C53 #9 H532 40 1 5 0 110.015 0.145 0.017 0.002 0.335 H532 C53 #9 N51 5 1 40 0 110.015 0.145 0.002 0.000 0.023 N51 C53 #9 H533 40 1 5 0 111.915 2.045 0.017 0.029 0.335 H533 C53 #9 N51 5 1 40 0 111.915 2.045 0.002 0.000 0.023 H531 C53 #9 H532 5 1 5 0 108.853 0.017 0.002 0.000 0.115 H532 C53 #9 H531 5 1 5 0 108.853 0.017 0.002 0.000 0.115 H531 C53 #9 H533 5 1 5 0 107.002 -1.834 0.002 -0.001 0.115 H533 C53 #9 H531 5 1 5 0 107.002 -1.834 0.002 -0.001 0.115 H532 C53 #9 H533 5 1 5 0 108.135 -0.701 0.002 0.000 0.115 H533 C53 #9 H532 5 1 5 0 108.135 -0.701 0.002 0.000 0.115 N2 N21 #10 C22 54 40 37 0 121.345 13.568 0.010 0.104 0.300 C22 N21 #10 N2 37 40 54 0 121.345 13.568 0.012 0.120 0.300 N2 N21 #10 H1 54 40 28 0 123.137 4.423 0.010 0.034 0.300 H1 N21 #10 N2 28 40 54 0 123.137 4.423 0.003 0.003 0.100 C22 N21 #10 H1 37 40 28 0 115.415 5.127 0.012 0.064 0.423 H1 N21 #10 C22 28 40 37 0 115.415 5.127 0.003 0.007 0.186 N21 C22 #11 C23 40 37 37 0 117.670 -3.963 0.012 -0.105 0.901 C23 C22 #11 N21 37 37 40 0 117.670 -3.963 0.032 -0.135 0.429 N21 C22 #11 C27 40 37 37 0 124.682 3.049 0.012 0.081 0.901 C27 C22 #11 N21 37 37 40 0 124.682 3.049 0.030 0.097 0.429 C23 C22 #11 C27 37 37 37 0 117.626 -2.351 0.032 0.077 -0.411 C27 C22 #11 C23 37 37 37 0 117.626 -2.351 0.030 0.072 -0.411 C22 C23 #12 C24 37 37 37 0 121.334 1.357 0.032 -0.044 -0.411 C24 C23 #12 C22 37 37 37 0 121.334 1.357 0.024 -0.034 -0.411 C22 C23 #12 H23 37 37 5 0 121.013 0.442 0.032 0.009 0.250 H23 C23 #12 C22 5 37 37 0 121.013 0.442 0.005 0.002 0.279 C24 C23 #12 H23 37 37 5 0 117.649 -2.922 0.024 -0.045 0.250 H23 C23 #12 C24 5 37 37 0 117.649 -2.922 0.005 -0.010 0.279 C23 C24 #13 C25 37 37 37 0 120.440 0.463 0.024 -0.012 -0.411 C25 C24 #13 C23 37 37 37 0 120.440 0.463 0.022 -0.010 -0.411 C23 C24 #13 H24 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250 H24 C24 #13 C23 5 37 37 0 119.448 -1.123 0.005 -0.004 0.279 C25 C24 #13 H24 37 37 5 0 120.111 -0.460 0.022 -0.006 0.250 H24 C24 #13 C25 5 37 37 0 120.111 -0.460 0.005 -0.002 0.279 C24 C25 #14 C26 37 37 37 0 118.861 -1.116 0.022 0.025 -0.411 C26 C25 #14 C24 37 37 37 0 118.861 -1.116 0.022 0.026 -0.411 C24 C25 #14 C28 37 37 1 0 120.519 0.100 0.022 0.002 0.311 C28 C25 #14 C24 1 37 37 0 120.519 0.100 0.015 0.002 0.485 C26 C25 #14 C28 37 37 1 0 120.580 0.161 0.022 0.003 0.311 C28 C25 #14 C26 1 37 37 0 120.580 0.161 0.015 0.003 0.485 C25 C26 #15 C27 37 37 37 0 120.652 0.675 0.022 -0.016 -0.411 C27 C26 #15 C25 37 37 37 0 120.652 0.675 0.026 -0.018 -0.411 C25 C26 #15 H26 37 37 5 0 119.886 -0.685 0.022 -0.010 0.250 H26 C26 #15 C25 5 37 37 0 119.886 -0.685 0.005 -0.003 0.279 C27 C26 #15 H26 37 37 5 0 119.457 -1.114 0.026 -0.018 0.250 H26 C26 #15 C27 5 37 37 0 119.457 -1.114 0.005 -0.004 0.279 C22 C27 #16 C26 37 37 37 0 121.079 1.102 0.030 -0.034 -0.411 C26 C27 #16 C22 37 37 37 0 121.079 1.102 0.026 -0.030 -0.411 C22 C27 #16 H27 37 37 5 0 122.049 1.478 0.030 0.027 0.250 H27 C27 #16 C22 5 37 37 0 122.049 1.478 0.003 0.003 0.279 C26 C27 #16 H27 37 37 5 0 116.821 -3.750 0.026 -0.061 0.250 H27 C27 #16 C26 5 37 37 0 116.821 -3.750 0.003 -0.008 0.279 C25 C28 #17 H281 37 1 5 0 109.961 0.470 0.015 0.005 0.287 H281 C28 #17 C25 5 1 37 0 109.961 0.470 0.001 0.000 0.074 C25 C28 #17 H282 37 1 5 0 110.893 1.402 0.015 0.015 0.287 H282 C28 #17 C25 5 1 37 0 110.893 1.402 0.002 0.001 0.074 C25 C28 #17 H283 37 1 5 0 110.885 1.394 0.015 0.015 0.287 H283 C28 #17 C25 5 1 37 0 110.885 1.394 0.002 0.001 0.074 H281 C28 #17 H282 5 1 5 0 108.893 0.057 0.001 0.000 0.115 H282 C28 #17 H281 5 1 5 0 108.893 0.057 0.002 0.000 0.115 H281 C28 #17 H283 5 1 5 0 108.892 0.056 0.001 0.000 0.115 H283 C28 #17 H281 5 1 5 0 108.892 0.056 0.002 0.000 0.115 H282 C28 #17 H283 5 1 5 0 107.241 -1.595 0.002 -0.001 0.115 H283 C28 #17 H282 5 1 5 0 107.241 -1.595 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0625 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C3 N21 #10 9 54 3 40 3.577 0.006 0.020 N1 N2 N21 C3 #3 9 54 40 3 -4.409 0.009 0.020 C3 N2 N21 N1 #1 3 54 40 9 3.920 0.007 0.020 N2 C3 O31 N4 #5 54 3 7 9 -0.767 0.002 0.130 N2 C3 N4 O31 #4 54 3 9 7 0.683 0.001 0.130 O31 C3 N4 N2 #2 7 3 9 54 -0.932 0.002 0.130 N1 C5 N4 N51 #7 9 3 9 40 0.000 0.000 0.130 N1 C5 N51 N4 #5 9 3 40 9 0.000 0.000 0.130 N4 C5 N51 N1 #1 9 3 40 9 0.000 0.000 0.130 C5 N51 C52 C53 #9 3 40 1 1 9.354 0.058 0.030 C5 N51 C53 C52 #8 3 40 1 1 -9.225 0.056 0.030 C52 N51 C53 C5 #6 1 40 1 3 8.799 0.051 0.030 N2 N21 C22 H1 #31 54 40 37 28 -3.236 0.007 0.030 N2 N21 H1 C22 #11 54 40 28 37 3.300 0.007 0.030 C22 N21 H1 N2 #2 37 40 28 54 -3.059 0.006 0.030 N21 C22 C23 C27 #16 40 37 37 37 1.414 0.002 0.046 N21 C22 C27 C23 #12 40 37 37 37 -1.522 0.002 0.046 C23 C22 C27 N21 #10 37 37 37 40 1.413 0.002 0.046 C22 C23 C24 H23 #18 37 37 37 5 -0.611 0.000 0.015 C22 C23 H23 C24 #13 37 37 5 37 0.609 0.000 0.015 C24 C23 H23 C22 #11 37 37 5 37 -0.589 0.000 0.015 C23 C24 C25 H24 #19 37 37 37 5 0.107 0.000 0.015 C23 C24 H24 C25 #14 37 37 5 37 -0.106 0.000 0.015 C25 C24 H24 C23 #12 37 37 5 37 0.107 0.000 0.015 C24 C25 C26 C28 #17 37 37 37 1 -1.969 0.003 0.040 C24 C25 C28 C26 #15 37 37 1 37 2.002 0.004 0.040 C26 C25 C28 C24 #13 37 37 1 37 -2.003 0.004 0.040 C25 C26 C27 H26 #20 37 37 37 5 0.701 0.000 0.015 C25 C26 H26 C27 #16 37 37 5 37 -0.695 0.000 0.015 C27 C26 H26 C25 #14 37 37 5 37 0.693 0.000 0.015 C22 C27 C26 H27 #21 37 37 37 5 -2.286 0.002 0.015 C22 C27 H27 C26 #15 37 37 5 37 2.310 0.002 0.015 C26 C27 H27 C22 #11 37 37 5 37 -2.194 0.002 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2337 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 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 O31 9 54 3 7 1 -177.130 0.006 0.000 2.500 0.000 N1 N2 #2 C3 #3 N4 9 54 3 9 1 2.078 0.003 0.000 2.500 0.000 N1 N2 #2 N21 #10 C22 9 54 40 37 0 -8.153 0.072 0.000 3.600 0.000 N1 N2 #2 N21 #10 H1 9 54 40 28 0 167.982 0.156 0.000 3.600 0.000 N1 C5 #6 N4 #5 C3 9 3 9 3 0 -0.326 0.001 0.000 16.000 0.000 N1 C5 #6 N51 #7 C52 9 3 40 1 2 -6.349 0.044 0.000 3.600 0.000 N1 C5 #6 N51 #7 C53 9 3 40 1 2 -175.425 0.023 0.000 3.600 0.000 N2 N1 #1 C5 #6 N4 54 9 3 9 1 1.648 0.001 0.000 1.800 0.000 N2 N1 #1 C5 #6 N51 54 9 3 40 1 -178.394 0.001 0.000 1.800 0.000 N2 C3 #3 N4 #5 C5 54 3 9 3 1 -0.989 0.001 0.000 1.800 0.000 N2 N21 #10 C22 #11 C23 54 40 37 37 0 142.658 1.472 0.000 4.000 0.000 N2 N21 #10 C22 #11 C27 54 40 37 37 0 -35.623 1.357 0.000 4.000 0.000 C3 N2 #2 N1 #1 C5 3 54 9 3 0 -2.078 0.016 0.000 12.000 0.000 C3 N2 #2 N21 #10 C22 3 54 40 37 2 176.968 0.010 0.000 3.600 0.000 C3 N2 #2 N21 #10 H1 3 54 40 28 2 -6.897 0.052 0.000 3.600 0.000 C3 N4 #5 C5 #6 N51 3 9 3 40 0 179.716 0.000 0.000 16.000 0.000 O31 C3 #3 N2 #2 N21 7 3 54 40 1 -1.284 0.001 0.000 2.500 0.000 O31 C3 #3 N4 #5 C5 7 3 9 3 1 178.048 0.002 0.000 1.800 0.000 N4 C3 #3 N2 #2 N21 9 3 54 40 1 177.923 0.003 0.000 2.500 0.000 N4 C5 #6 N51 #7 C52 9 3 40 1 0 173.609 0.048 0.000 3.900 0.000 N4 C5 #6 N51 #7 C53 9 3 40 1 0 4.532 0.024 0.000 3.900 0.000 C5 N1 #1 N2 #2 N21 3 9 54 40 0 -177.406 0.025 0.000 12.000 0.000 C5 N51 #7 C52 #8 H521 3 40 1 5 0 43.513 0.044 0.000 0.000 0.250 C5 N51 #7 C52 #8 H522 3 40 1 5 0 162.766 0.048 0.000 0.000 0.250 C5 N51 #7 C52 #8 H523 3 40 1 5 0 -76.797 0.045 0.000 0.000 0.250 C5 N51 #7 C53 #9 H531 3 40 1 5 0 -48.689 0.021 0.000 0.000 0.250 C5 N51 #7 C53 #9 H532 3 40 1 5 0 71.730 0.023 0.000 0.000 0.250 C5 N51 #7 C53 #9 H533 3 40 1 5 0 -168.032 0.024 0.000 0.000 0.250 C52 N51 #7 C53 #9 H531 1 40 1 5 0 141.584 0.178 0.000 0.000 0.250 C52 N51 #7 C53 #9 H532 1 40 1 5 0 -97.997 0.176 0.000 0.000 0.250 C52 N51 #7 C53 #9 H533 1 40 1 5 0 22.242 0.174 0.000 0.000 0.250 C53 N51 #7 C52 #8 H521 1 40 1 5 0 -146.905 0.145 0.000 0.000 0.250 C53 N51 #7 C52 #8 H522 1 40 1 5 0 -27.652 0.140 0.000 0.000 0.250 C53 N51 #7 C52 #8 H523 1 40 1 5 0 92.785 0.143 0.000 0.000 0.250 N21 C22 #11 C23 #12 C24 40 37 37 37 0 -178.374 0.006 0.000 7.000 0.000 N21 C22 #11 C23 #12 H23 40 37 37 5 0 0.913 0.002 0.000 7.000 0.000 N21 C22 #11 C27 #16 C26 40 37 37 37 0 178.376 0.006 0.000 7.000 0.000 N21 C22 #11 C27 #16 H27 40 37 37 5 0 -4.322 0.040 0.000 7.000 0.000 C22 C23 #12 C24 #13 C25 37 37 37 37 0 -0.615 0.001 0.000 7.000 0.000 C22 C23 #12 C24 #13 H24 37 37 37 5 0 179.507 0.001 0.000 7.000 0.000 C22 C27 #16 C26 #15 C25 37 37 37 37 0 0.366 0.000 0.000 7.000 0.000 C22 C27 #16 C26 #15 H26 37 37 37 5 0 179.561 0.000 0.000 7.000 0.000 C23 C22 #11 N21 #10 H1 37 37 40 28 0 -33.760 2.660 0.698 2.542 3.072 C23 C22 #11 C27 #16 C26 37 37 37 37 0 0.094 0.000 0.000 7.000 0.000 C23 C22 #11 C27 #16 H27 37 37 37 5 0 177.396 0.014 0.000 7.000 0.000 C23 C24 #13 C25 #14 C26 37 37 37 37 0 1.058 0.002 0.000 7.000 0.000 C23 C24 #13 C25 #14 C28 37 37 37 1 0 178.772 0.003 0.000 7.000 0.000 C24 C23 #12 C22 #11 C27 37 37 37 37 0 0.030 0.000 0.000 7.000 0.000 C24 C25 #14 C26 #15 C27 37 37 37 37 0 -0.936 0.002 0.000 7.000 0.000 C24 C25 #14 C26 #15 H26 37 37 37 5 0 179.872 0.000 0.000 7.000 0.000 C24 C25 #14 C28 #17 H281 37 37 1 5 0 -88.879 -0.236 0.000 -0.420 0.391 C24 C25 #14 C28 #17 H282 37 37 1 5 0 31.611 0.064 0.000 -0.420 0.391 C24 C25 #14 C28 #17 H283 37 37 1 5 0 150.637 0.088 0.000 -0.420 0.391 C25 C24 #13 C23 #12 H23 37 37 37 5 0 -179.926 0.000 0.000 7.000 0.000 C25 C26 #15 C27 #16 H27 37 37 37 5 0 -177.072 0.018 0.000 7.000 0.000 C26 C25 #14 C24 #13 H24 37 37 37 5 0 -179.066 0.002 0.000 7.000 0.000 C26 C25 #14 C28 #17 H281 37 37 1 5 0 88.795 -0.237 0.000 -0.420 0.391 C26 C25 #14 C28 #17 H282 37 37 1 5 0 -150.715 0.088 0.000 -0.420 0.391 C26 C25 #14 C28 #17 H283 37 37 1 5 0 -31.688 0.062 0.000 -0.420 0.391 C27 C22 #11 N21 #10 H1 37 37 40 28 0 147.959 2.468 0.698 2.542 3.072 C27 C22 #11 C23 #12 H23 37 37 37 5 0 179.317 0.001 0.000 7.000 0.000 C27 C26 #15 C25 #14 C28 37 37 37 1 0 -178.649 0.004 0.000 7.000 0.000 C28 C25 #14 C24 #13 H24 1 37 37 5 0 -1.352 0.004 0.000 7.000 0.000 C28 C25 #14 C26 #15 H26 1 37 37 5 0 2.159 0.010 0.000 7.000 0.000 H23 C23 #12 C24 #13 H24 5 37 37 5 0 0.197 0.000 0.000 7.000 0.000 H26 C26 #15 C27 #16 H27 5 37 37 5 0 2.123 0.010 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.5641 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.625 27.925 57.281 -29.356 -40.928 9.378 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O31 #4 N1 #1 3.470 -0.063 0.138 -0.201 3.750 3.655 0.072 C5 #6 O31 #4 3.320 0.019 0.323 -0.304 -29.950 3.776 0.066 N51 #7 N2 #2 3.432 0.106 0.509 -0.403 -22.157 4.032 0.071 N51 #7 C3 #3 3.436 0.037 0.376 -0.339 -62.509 3.938 0.070 C52 #8 N1 #1 2.871 1.228 2.180 -0.952 -2.926 3.867 0.069 C52 #8 N2 #2 4.153 -0.067 0.050 -0.118 11.459 4.053 0.069 C52 #8 N4 #5 3.677 -0.062 0.131 -0.193 -16.305 3.867 0.069 C53 #9 N1 #1 3.756 -0.067 0.100 -0.168 -2.246 3.867 0.069 C53 #9 N2 #2 4.568 -0.048 0.014 -0.063 10.431 4.053 0.069 C53 #9 C3 #3 4.128 -0.064 0.040 -0.103 32.564 3.961 0.068 C53 #9 N4 #5 2.807 1.621 2.721 -1.100 -21.266 3.867 0.069 N21 #10 O31 #4 2.799 1.030 1.906 -0.877 16.939 3.717 0.070 N21 #10 N4 #5 3.474 -0.025 0.252 -0.277 15.883 3.841 0.072 N21 #10 C5 #6 3.363 0.094 0.483 -0.389 -17.639 3.938 0.070 C22 #11 N1 #1 2.865 1.894 3.068 -1.174 -0.794 4.015 0.066 C22 #11 C3 #3 3.759 -0.038 0.195 -0.234 7.257 4.095 0.067 C22 #11 O31 #4 4.208 -0.052 0.024 -0.076 -4.445 3.916 0.061 C22 #11 N4 #5 4.612 -0.043 0.011 -0.053 -4.708 4.015 0.066 C22 #11 C5 #6 4.171 -0.066 0.053 -0.119 5.594 4.095 0.067 C23 #12 N1 #1 4.093 -0.065 0.052 -0.117 1.118 4.015 0.066 C23 #12 N2 #2 3.502 0.156 0.593 -0.437 -4.133 4.174 0.070 C24 #13 N2 #2 4.706 -0.049 0.015 -0.064 -4.116 4.174 0.070 C24 #13 N21 #10 3.706 -0.035 0.209 -0.244 3.381 4.055 0.068 C25 #14 N21 #10 4.244 -0.063 0.038 -0.101 3.773 4.055 0.068 C25 #14 C22 #11 2.836 3.423 5.109 -1.686 -1.238 4.193 0.068 C26 #15 N1 #1 4.177 -0.063 0.040 -0.102 1.096 4.015 0.066 C26 #15 N2 #2 4.309 -0.067 0.046 -0.113 -4.491 4.174 0.070 C26 #15 N21 #10 3.760 -0.047 0.176 -0.222 3.334 4.055 0.068 C26 #15 C23 #12 2.778 4.191 6.113 -1.922 1.981 4.193 0.068 C27 #16 N1 #1 2.937 1.415 2.418 -1.002 1.551 4.015 0.066 C27 #16 N2 #2 2.948 2.236 3.555 -1.319 -4.897 4.174 0.070 C27 #16 C3 #3 4.447 -0.055 0.023 -0.078 -12.294 4.095 0.067 C27 #16 C5 #6 4.289 -0.062 0.037 -0.099 -8.161 4.095 0.067 C27 #16 C24 #13 2.784 4.110 6.008 -1.898 1.977 4.193 0.068 C28 #17 C22 #11 4.337 -0.059 0.030 -0.088 1.086 4.075 0.067 C28 #17 C23 #12 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C28 #17 C27 #16 3.807 -0.051 0.157 -0.207 -1.390 4.075 0.067 H23 #18 N2 #2 3.782 -0.026 0.024 -0.050 5.108 3.763 0.026 H23 #18 N21 #10 2.640 0.540 0.954 -0.413 -4.721 3.563 0.030 H23 #18 C25 #14 3.394 -0.003 0.098 -0.101 -1.557 3.793 0.025 H23 #18 C26 #15 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H23 #18 C27 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H24 #19 C22 #11 3.424 -0.008 0.088 -0.096 1.075 3.793 0.025 H24 #19 C26 #15 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H24 #19 C27 #16 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H24 #19 C28 #17 2.727 0.380 0.719 -0.338 1.930 3.599 0.028 H24 #19 H23 #18 2.439 0.078 0.233 -0.155 2.251 2.970 0.022 H26 #20 C22 #11 3.421 -0.007 0.089 -0.096 1.076 3.793 0.025 H26 #20 C23 #12 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H26 #20 C24 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H26 #20 C28 #17 2.726 0.384 0.723 -0.340 1.931 3.599 0.028 H27 #21 N1 #1 2.569 0.612 1.063 -0.451 -1.768 3.489 0.031 H27 #21 N2 #2 2.839 0.374 0.696 -0.322 6.776 3.763 0.026 H27 #21 C5 #6 3.772 -0.026 0.017 -0.043 9.267 3.633 0.027 H27 #21 N21 #10 2.794 0.246 0.533 -0.288 -4.466 3.563 0.030 H27 #21 C23 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H27 #21 C24 #13 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H27 #21 C25 #14 3.389 -0.003 0.100 -0.102 -1.559 3.793 0.025 H27 #21 H26 #20 2.427 0.087 0.247 -0.160 2.263 2.970 0.022 H281 #22 C24 #13 3.022 0.157 0.372 -0.215 0.000 3.793 0.025 H281 #22 C26 #15 3.022 0.156 0.371 -0.215 0.000 3.793 0.025 H281 #22 H24 #19 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H281 #22 H26 #20 3.140 -0.019 0.011 -0.030 0.000 2.970 0.022 H282 #23 C23 #12 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H282 #23 C24 #13 2.676 0.798 1.266 -0.468 0.000 3.793 0.025 H282 #23 C26 #15 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025 H282 #23 H24 #19 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H283 #24 C24 #13 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025 H283 #24 C26 #15 2.678 0.792 1.258 -0.466 0.000 3.793 0.025 H283 #24 C27 #16 4.055 -0.021 0.010 -0.032 0.000 3.793 0.025 H283 #24 H26 #20 2.481 0.054 0.193 -0.139 0.000 2.970 0.022 H521 #25 N1 #1 2.629 0.455 0.844 -0.389 0.000 3.489 0.031 H521 #25 N2 #2 3.940 -0.024 0.014 -0.038 0.000 3.763 0.026 H521 #25 C5 #6 2.715 0.448 0.810 -0.362 0.000 3.633 0.027 H521 #25 C53 #9 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H522 #26 C5 #6 3.382 -0.020 0.068 -0.088 0.000 3.633 0.027 H522 #26 C53 #9 2.585 0.744 1.221 -0.477 0.000 3.599 0.028 H523 #27 N1 #1 3.122 -0.004 0.124 -0.129 0.000 3.489 0.031 H523 #27 C5 #6 2.911 0.159 0.390 -0.231 0.000 3.633 0.027 H523 #27 C53 #9 3.007 0.070 0.250 -0.181 0.000 3.599 0.028 H531 #28 N4 #5 2.647 0.416 0.789 -0.373 0.000 3.489 0.031 H531 #28 C5 #6 2.722 0.433 0.788 -0.355 0.000 3.633 0.027 H531 #28 C52 #8 3.328 -0.019 0.075 -0.093 0.000 3.599 0.028 H532 #29 N4 #5 2.986 0.039 0.210 -0.172 0.000 3.489 0.031 H532 #29 C5 #6 2.861 0.212 0.470 -0.259 0.000 3.633 0.027 H532 #29 C52 #8 3.048 0.049 0.214 -0.166 0.000 3.599 0.028 H533 #30 C5 #6 3.384 -0.020 0.067 -0.087 0.000 3.633 0.027 H533 #30 C52 #8 2.567 0.806 1.304 -0.498 0.000 3.599 0.028 H533 #30 H522 #26 2.196 0.403 0.707 -0.304 0.000 2.970 0.022 H533 #30 H523 #27 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022 H1 #31 C3 #3 2.652 0.179 0.449 -0.270 40.929 3.299 0.033 H1 #31 O31 #4 2.541 -0.018 0.011 -0.029 -29.219 2.443 0.019 H1 #31 C23 #12 2.597 0.386 0.747 -0.361 -5.645 3.403 0.031 H1 #31 C27 #16 3.315 -0.031 0.044 -0.074 -4.440 3.403 0.031 H1 #31 H23 #18 2.444 0.009 0.109 -0.100 7.988 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEFYUI : 2-IMINOCYCLOPENTANE-DITHIOIC ACID 9909908401 MOL halgren O E = 18.1566 G = 9.42E-07 MMFF94S New Structure Name/Conformational Index: DEFYUI RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28 H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5 H61 #17 5 H62 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC H61 #17 HC H62 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507 C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000 C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.15664 Bond Stretching 1.14007 Angle Bending 14.65860 Out-of-Plane Bending 0.02789 Stretch-Bend -0.55804 Bond Torsion Rotatable Bonds 0.51114 Ring Bonds -4.30408 Total Torsion -3.79294 Nonbonded vdW Repulsion 23.45723 vdW Attraction -14.35093 Net vdW 9.10630 Electrostatic -2.42523 RMS gradient = 2.11E-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 1.684 1.665 0.019 0.113 4.735 S2 #2 C1 #4 15 3 0 1.769 1.748 0.021 0.105 3.536 S2 #2 H3 #10 15 71 0 1.341 1.341 0.000 0.000 4.014 N1 #3 C3 #6 40 2 0 1.357 1.370 -0.013 0.080 6.110 N1 #3 H1 #11 40 28 0 1.013 1.018 -0.005 0.012 6.576 N1 #3 H2 #12 40 28 0 1.017 1.018 -0.001 0.000 6.576 C1 #4 C2 #5 3 2 1 1.495 1.468 0.027 0.227 4.565 C2 #5 C3 #6 2 2 0 1.346 1.333 0.013 0.120 9.505 C2 #5 C6 #9 2 1 0 1.505 1.482 0.023 0.161 4.539 C3 #6 C4 #7 2 1 0 1.506 1.482 0.024 0.186 4.539 C4 #7 C5 #8 1 1 0 1.521 1.508 0.013 0.047 4.258 C4 #7 H41 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H42 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #8 C6 #9 1 1 0 1.524 1.508 0.016 0.072 4.258 C5 #8 H51 #15 1 5 0 1.098 1.093 0.005 0.008 4.766 C5 #8 H52 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.1401 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S2 #2 H3 3 15 71 0 95.275 97.000 -1.725 0.055 0.830 C3 N1 #3 H1 2 40 28 0 121.033 111.053 9.980 1.558 0.767 C3 N1 #3 H2 2 40 28 0 119.807 111.053 8.754 1.210 0.767 H1 N1 #3 H2 28 40 28 0 119.024 109.160 9.864 1.112 0.560 S1 C1 #4 S2 16 3 15 0 117.839 124.329 -6.490 0.947 0.981 S1 C1 #4 C2 16 3 2 1 127.644 124.850 2.794 0.148 0.881 S2 C1 #4 C2 15 3 2 1 114.517 112.105 2.412 0.132 1.057 C1 C2 #5 C3 3 2 2 1 126.924 111.297 15.627 2.599 0.545 C1 C2 #5 C6 3 2 1 1 122.449 116.104 6.345 0.589 0.698 C3 C2 #5 C6 2 2 1 0 110.627 122.141 -11.514 2.110 0.672 N1 C3 #6 C2 40 2 2 0 130.282 126.830 3.452 0.197 0.773 N1 C3 #6 C4 40 2 1 0 118.635 118.515 0.120 0.000 0.982 C2 C3 #6 C4 2 2 1 0 111.080 122.141 -11.061 1.942 0.672 C3 C4 #7 C5 2 1 1 0 102.929 109.445 -6.516 0.716 0.736 C3 C4 #7 H41 2 1 5 0 112.472 110.292 2.180 0.065 0.632 C3 C4 #7 H42 2 1 5 0 110.201 110.292 -0.091 0.000 0.632 C5 C4 #7 H41 1 1 5 0 110.836 110.549 0.287 0.001 0.636 C5 C4 #7 H42 1 1 5 0 111.435 110.549 0.886 0.011 0.636 H41 C4 #7 H42 5 1 5 0 108.904 108.836 0.068 0.000 0.516 C4 C5 #8 C6 1 1 1 0 105.202 109.608 -4.406 0.373 0.851 C4 C5 #8 H51 1 1 5 0 109.840 110.549 -0.709 0.007 0.636 C4 C5 #8 H52 1 1 5 0 112.348 110.549 1.799 0.045 0.636 C6 C5 #8 H51 1 1 5 0 109.820 110.549 -0.729 0.007 0.636 C6 C5 #8 H52 1 1 5 0 112.320 110.549 1.771 0.043 0.636 H51 C5 #8 H52 5 1 5 0 107.315 108.836 -1.521 0.026 0.516 C2 C6 #9 C5 2 1 1 0 103.203 109.445 -6.242 0.656 0.736 C2 C6 #9 H61 2 1 5 0 112.985 110.292 2.693 0.099 0.632 C2 C6 #9 H62 2 1 5 0 110.609 110.292 0.317 0.001 0.632 C5 C6 #9 H61 1 1 5 0 109.924 110.549 -0.625 0.005 0.636 C5 C6 #9 H62 1 1 5 0 110.694 110.549 0.145 0.000 0.636 H61 C6 #9 H62 5 1 5 0 109.311 108.836 0.475 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 14.6586 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S2 #2 H3 3 15 71 0 95.275 -1.725 0.021 -0.014 0.150 C3 N1 #3 H1 2 40 28 0 121.033 9.980 -0.013 -0.114 0.342 H1 N1 #3 C3 28 40 2 0 121.033 9.980 -0.005 -0.020 0.156 C3 N1 #3 H2 2 40 28 0 119.807 8.754 -0.013 -0.100 0.342 H2 N1 #3 C3 28 40 2 0 119.807 8.754 -0.001 -0.002 0.156 H1 N1 #3 H2 28 40 28 0 119.024 9.864 -0.005 -0.012 0.094 H2 N1 #3 H1 28 40 28 0 119.024 9.864 -0.001 -0.002 0.094 S1 C1 #4 S2 16 3 15 0 117.839 -6.490 0.019 -0.151 0.500 S2 C1 #4 S1 15 3 16 0 117.839 -6.490 0.021 -0.169 0.500 S1 C1 #4 C2 16 3 2 1 127.644 2.794 0.019 0.065 0.500 C2 C1 #4 S1 2 3 16 1 127.644 2.794 0.027 0.057 0.300 S2 C1 #4 C2 15 3 2 1 114.517 2.412 0.021 0.063 0.500 C2 C1 #4 S2 2 3 15 1 114.517 2.412 0.027 0.049 0.300 C1 C2 #5 C3 3 2 2 2 126.924 15.627 0.027 0.119 0.112 C3 C2 #5 C1 2 2 3 2 126.924 15.627 0.013 0.082 0.155 C1 C2 #5 C6 3 2 1 2 122.449 6.345 0.027 0.126 0.292 C6 C2 #5 C1 1 2 3 2 122.449 6.345 0.023 0.088 0.244 C3 C2 #5 C6 2 2 1 0 110.627 -11.514 0.013 -0.080 0.207 C6 C2 #5 C3 1 2 2 0 110.627 -11.514 0.023 -0.133 0.203 N1 C3 #6 C2 40 2 2 0 130.282 3.452 -0.013 -0.045 0.390 C2 C3 #6 N1 2 2 40 0 130.282 3.452 0.013 0.034 0.289 N1 C3 #6 C4 40 2 1 0 118.635 0.120 -0.013 -0.001 0.300 C4 C3 #6 N1 1 2 40 0 118.635 0.120 0.024 0.002 0.300 C2 C3 #6 C4 2 2 1 0 111.080 -11.061 0.013 -0.077 0.207 C4 C3 #6 C2 1 2 2 0 111.080 -11.061 0.024 -0.138 0.203 C3 C4 #7 C5 2 1 1 0 102.929 -6.516 0.024 -0.079 0.197 C5 C4 #7 C3 1 1 2 0 102.929 -6.516 0.013 -0.028 0.136 C3 C4 #7 H41 2 1 5 0 112.472 2.180 0.024 0.031 0.234 H41 C4 #7 C3 5 1 2 0 112.472 2.180 0.002 0.001 0.088 C3 C4 #7 H42 2 1 5 0 110.201 -0.091 0.024 -0.001 0.234 H42 C4 #7 C3 5 1 2 0 110.201 -0.091 0.003 0.000 0.088 C5 C4 #7 H41 1 1 5 0 110.836 0.287 0.013 0.002 0.227 H41 C4 #7 C5 5 1 1 0 110.836 0.287 0.002 0.000 0.070 C5 C4 #7 H42 1 1 5 0 111.435 0.886 0.013 0.006 0.227 H42 C4 #7 C5 5 1 1 0 111.435 0.886 0.003 0.000 0.070 H41 C4 #7 H42 5 1 5 0 108.904 0.068 0.002 0.000 0.115 H42 C4 #7 H41 5 1 5 0 108.904 0.068 0.003 0.000 0.115 C4 C5 #8 C6 1 1 1 0 105.202 -4.406 0.013 -0.029 0.206 C6 C5 #8 C4 1 1 1 0 105.202 -4.406 0.016 -0.036 0.206 C4 C5 #8 H51 1 1 5 0 109.840 -0.709 0.013 -0.005 0.227 H51 C5 #8 C4 5 1 1 0 109.840 -0.709 0.005 -0.001 0.070 C4 C5 #8 H52 1 1 5 0 112.348 1.799 0.013 0.013 0.227 H52 C5 #8 C4 5 1 1 0 112.348 1.799 0.002 0.000 0.070 C6 C5 #8 H51 1 1 5 0 109.820 -0.729 0.016 -0.006 0.227 H51 C5 #8 C6 5 1 1 0 109.820 -0.729 0.005 -0.001 0.070 C6 C5 #8 H52 1 1 5 0 112.320 1.771 0.016 0.016 0.227 H52 C5 #8 C6 5 1 1 0 112.320 1.771 0.002 0.000 0.070 H51 C5 #8 H52 5 1 5 0 107.315 -1.521 0.005 -0.002 0.115 H52 C5 #8 H51 5 1 5 0 107.315 -1.521 0.002 -0.001 0.115 C2 C6 #9 C5 2 1 1 0 103.203 -6.242 0.023 -0.070 0.197 C5 C6 #9 C2 1 1 2 0 103.203 -6.242 0.016 -0.033 0.136 C2 C6 #9 H61 2 1 5 0 112.985 2.693 0.023 0.036 0.234 H61 C6 #9 C2 5 1 2 0 112.985 2.693 0.001 0.001 0.088 C2 C6 #9 H62 2 1 5 0 110.609 0.317 0.023 0.004 0.234 H62 C6 #9 C2 5 1 2 0 110.609 0.317 0.003 0.000 0.088 C5 C6 #9 H61 1 1 5 0 109.924 -0.625 0.016 -0.006 0.227 H61 C6 #9 C5 5 1 1 0 109.924 -0.625 0.001 0.000 0.070 C5 C6 #9 H62 1 1 5 0 110.694 0.145 0.016 0.001 0.227 H62 C6 #9 C5 5 1 1 0 110.694 0.145 0.003 0.000 0.070 H61 C6 #9 H62 5 1 5 0 109.311 0.475 0.001 0.000 0.115 H62 C6 #9 H61 5 1 5 0 109.311 0.475 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5580 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 H1 H2 #12 2 40 28 28 -3.714 0.009 0.030 C3 N1 H2 H1 #11 2 40 28 28 3.668 0.009 0.030 H1 N1 H2 C3 #6 28 40 28 2 -3.640 0.009 0.030 S1 C1 S2 C2 #5 16 3 15 2 0.292 0.000 0.130 S1 C1 C2 S2 #2 16 3 2 15 -0.326 0.000 0.130 S2 C1 C2 S1 #1 15 3 2 16 0.284 0.000 0.130 C1 C2 C3 C6 #9 3 2 2 1 0.100 0.000 0.026 C1 C2 C6 C3 #6 3 2 1 2 -0.094 0.000 0.026 C3 C2 C6 C1 #4 2 2 1 3 0.085 0.000 0.026 N1 C3 C2 C4 #7 40 2 2 1 0.661 0.000 0.020 N1 C3 C4 C2 #5 40 2 1 2 -0.574 0.000 0.020 C2 C3 C4 N1 #3 2 2 1 40 0.540 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0279 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 S2 #2 H3 16 3 15 71 0 -0.403 0.000 0.000 1.423 0.000 S1 C1 #4 C2 #5 C3 16 3 2 2 1 18.325 0.247 0.000 2.500 0.000 S1 C1 #4 C2 #5 C6 16 3 2 1 1 -161.557 0.250 0.000 2.500 0.000 S2 C1 #4 C2 #5 C3 15 3 2 2 1 -161.317 0.257 0.000 2.500 0.000 S2 C1 #4 C2 #5 C6 15 3 2 1 1 18.801 0.260 0.000 2.500 0.000 N1 C3 #6 C2 #5 C1 40 2 2 3 0 0.547 0.001 0.000 12.000 0.000 N1 C3 #6 C2 #5 C6 40 2 2 1 0 -179.560 0.001 0.000 12.000 0.000 N1 C3 #6 C4 #7 C5 40 2 1 1 0 -164.367 0.000 0.000 0.000 0.000 N1 C3 #6 C4 #7 H41 40 2 1 5 0 -45.034 0.000 0.000 0.000 0.000 N1 C3 #6 C4 #7 H42 40 2 1 5 0 76.687 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 3 2 2 1 0 179.839 0.000 0.000 12.000 0.000 C1 C2 #5 C6 #9 C5 3 2 1 1 2 164.086 0.000 0.000 0.000 0.000 C1 C2 #5 C6 #9 H61 3 2 1 5 2 45.419 -0.015 0.000 0.000 -0.108 C1 C2 #5 C6 #9 H62 3 2 1 5 2 -77.489 -0.021 0.000 0.000 -0.108 C2 C1 #4 S2 #2 H3 2 3 15 71 2 179.276 0.000 0.000 1.423 0.000 C2 C3 #6 N1 #3 H1 2 2 40 28 0 -179.128 0.000 0.000 3.305 -0.530 C2 C3 #6 N1 #3 H2 2 2 40 28 0 -3.409 -0.514 0.000 3.305 -0.530 C2 C3 #6 C4 #7 C5 2 2 1 1 5 16.248 -0.539 0.000 0.000 -0.650 C2 C3 #6 C4 #7 H41 2 2 1 5 0 135.581 -0.580 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H42 2 2 1 5 0 -102.698 -0.627 0.501 -0.410 -0.535 C2 C6 #9 C5 #8 C4 2 1 1 1 5 25.116 0.986 0.200 -0.800 1.500 C2 C6 #9 C5 #8 H51 2 1 1 5 0 -93.034 -0.174 0.321 -0.411 0.144 C2 C6 #9 C5 #8 H52 2 1 1 5 0 147.629 -0.012 0.321 -0.411 0.144 C3 C2 #5 C6 #9 C5 2 2 1 1 5 -15.813 -0.545 0.000 0.000 -0.650 C3 C2 #5 C6 #9 H61 2 2 1 5 0 -134.480 -0.595 0.501 -0.410 -0.535 C3 C2 #5 C6 #9 H62 2 2 1 5 0 102.612 -0.626 0.501 -0.410 -0.535 C3 C4 #7 C5 #8 C6 2 1 1 1 5 -25.169 0.983 0.200 -0.800 1.500 C3 C4 #7 C5 #8 H51 2 1 1 5 0 92.967 -0.175 0.321 -0.411 0.144 C3 C4 #7 C5 #8 H52 2 1 1 5 0 -147.664 -0.012 0.321 -0.411 0.144 C4 C3 #6 N1 #3 H1 1 2 40 28 0 1.625 0.003 0.000 3.700 0.000 C4 C3 #6 N1 #3 H2 1 2 40 28 0 177.344 0.008 0.000 3.700 0.000 C4 C3 #6 C2 #5 C6 1 2 2 1 5 -0.268 0.000 0.000 12.000 0.000 C4 C5 #8 C6 #9 H61 1 1 1 5 0 145.891 0.017 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H62 1 1 1 5 0 -93.249 -0.172 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H41 1 1 1 5 0 -145.633 0.017 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H42 1 1 1 5 0 92.913 -0.173 0.639 -0.630 0.264 H41 C4 #7 C5 #8 H51 5 1 1 5 0 -27.496 0.150 0.284 -1.386 0.314 H41 C4 #7 C5 #8 H52 5 1 1 5 0 91.873 -1.075 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H51 5 1 1 5 0 -148.950 -0.183 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H52 5 1 1 5 0 -29.581 0.088 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H61 5 1 1 5 0 27.741 0.143 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 148.600 -0.187 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 -91.596 -1.077 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 29.263 0.098 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.7929 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.192 9.106 23.457 -14.351 -2.425 0.511 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 S1 #1 3.265 1.877 3.417 -1.541 34.258 4.358 0.119 N1 #3 S2 #2 4.811 -0.081 0.020 -0.100 19.736 4.162 0.130 C1 #4 N1 #3 3.126 0.473 1.097 -0.624 -35.755 3.938 0.070 C3 #6 S1 #1 3.364 1.843 3.429 -1.586 1.059 4.459 0.128 C3 #6 S2 #2 4.032 -0.110 0.289 -0.398 0.748 4.286 0.134 C4 #7 S1 #1 4.837 -0.090 0.032 -0.122 -3.568 4.372 0.118 C4 #7 S2 #2 5.019 -0.065 0.012 -0.077 -2.906 4.180 0.128 C4 #7 C1 #4 3.812 -0.064 0.110 -0.174 4.516 3.961 0.068 C5 #8 S1 #1 5.152 -0.067 0.014 -0.080 0.000 4.372 0.118 C5 #8 S2 #2 4.580 -0.102 0.039 -0.141 0.000 4.180 0.128 C5 #8 N1 #3 3.640 -0.050 0.174 -0.224 0.000 3.914 0.070 C5 #8 C1 #4 3.800 -0.063 0.115 -0.178 0.000 3.961 0.068 C6 #9 S1 #1 4.206 -0.111 0.193 -0.304 -3.073 4.372 0.118 C6 #9 S2 #2 3.091 2.396 4.204 -1.808 -3.518 4.180 0.128 C6 #9 N1 #3 3.681 -0.057 0.151 -0.208 -8.302 3.914 0.070 H3 #10 S1 #1 2.683 -0.017 0.078 -0.095 -6.234 2.912 0.028 H3 #10 C2 #5 3.684 -0.026 0.011 -0.037 -1.486 3.403 0.031 H1 #11 C2 #5 3.339 -0.031 0.040 -0.071 -3.639 3.403 0.031 H1 #11 C4 #7 2.640 0.172 0.440 -0.268 5.117 3.276 0.033 H2 #12 S1 #1 2.538 0.015 0.151 -0.136 -19.500 2.912 0.028 H2 #12 C1 #4 2.888 0.014 0.169 -0.156 22.900 3.299 0.033 H2 #12 C2 #5 2.737 0.169 0.427 -0.257 -4.425 3.403 0.031 H2 #12 C4 #7 3.397 -0.031 0.021 -0.052 3.994 3.276 0.033 H41 #13 N1 #3 2.715 0.374 0.720 -0.346 0.000 3.563 0.030 H41 #13 C2 #5 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H41 #13 C6 #9 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028 H41 #13 H1 #11 2.561 -0.012 0.062 -0.074 0.000 2.792 0.021 H42 #14 N1 #3 2.887 0.140 0.373 -0.233 0.000 3.563 0.030 H42 #14 C2 #5 2.969 0.208 0.449 -0.241 0.000 3.793 0.025 H42 #14 C6 #9 2.956 0.102 0.303 -0.202 0.000 3.599 0.028 H42 #14 H1 #11 2.914 -0.020 0.012 -0.032 0.000 2.792 0.021 H51 #15 C2 #5 2.896 0.300 0.582 -0.282 0.000 3.793 0.025 H51 #15 C3 #6 2.890 0.309 0.595 -0.286 0.000 3.793 0.025 H51 #15 H41 #13 2.334 0.172 0.377 -0.206 0.000 2.970 0.022 H51 #15 H42 #14 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022 H52 #16 C2 #5 3.300 0.015 0.137 -0.122 0.000 3.793 0.025 H52 #16 C3 #6 3.296 0.016 0.139 -0.123 0.000 3.793 0.025 H52 #16 H41 #13 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022 H52 #16 H42 #14 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H61 #17 S1 #1 4.426 -0.034 0.017 -0.051 0.000 4.159 0.038 H61 #17 S2 #2 2.981 0.593 1.126 -0.532 0.000 3.929 0.044 H61 #17 C1 #4 2.881 0.190 0.437 -0.247 0.000 3.633 0.027 H61 #17 C3 #6 3.190 0.052 0.203 -0.152 0.000 3.793 0.025 H61 #17 C4 #7 3.314 -0.017 0.079 -0.096 0.000 3.599 0.028 H61 #17 H51 #15 2.322 0.186 0.399 -0.213 0.000 2.970 0.022 H61 #17 H52 #16 2.737 -0.013 0.060 -0.074 0.000 2.970 0.022 H62 #18 S2 #2 3.100 0.334 0.749 -0.415 0.000 3.929 0.044 H62 #18 C1 #4 3.055 0.058 0.227 -0.169 0.000 3.633 0.027 H62 #18 C3 #6 2.966 0.212 0.454 -0.242 0.000 3.793 0.025 H62 #18 C4 #7 2.951 0.105 0.309 -0.204 0.000 3.599 0.028 H62 #18 H42 #14 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H62 #18 H51 #15 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022 H62 #18 H52 #16 2.383 0.122 0.302 -0.180 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEGRIQ : DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 9909908401 MOL halgren O E = -4.2149 G = 7.77E-07 MMFF94S New Structure Name/Conformational Index: DEGRIQ RING 1 HAS 4 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1 C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5 H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5 H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5 H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5 H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5 H173 #37 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC H173 #37 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100 C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143 C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150 H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000 H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000 H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000 H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.21483 Bond Stretching 5.02104 Angle Bending 4.87662 Out-of-Plane Bending 8.27778 Stretch-Bend 0.07637 Bond Torsion Rotatable Bonds -0.36706 Ring Bonds 21.03218 Total Torsion 20.66511 Nonbonded vdW Repulsion 105.39352 vdW Attraction -50.32714 Net vdW 55.06638 Electrostatic -98.19813 RMS gradient = 3.55E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.400 1.374 0.026 0.266 5.573 C1 #1 C14 #14 37 37 0 1.403 1.374 0.029 0.319 5.573 C1 #1 H1 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.250 5.573 C2 #2 C16 #16 37 1 0 1.500 1.486 0.014 0.069 4.957 C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.203 5.573 C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.005 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.209 5.573 C4 #4 H4 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #5 C14 #14 37 37 0 1.411 1.374 0.037 0.514 5.573 C5 #5 N1 #18 37 40 0 1.410 1.398 0.012 0.066 6.168 C6 #6 C7 #7 1 37 0 1.519 1.486 0.033 0.357 4.957 C6 #6 N1 #18 1 40 0 1.470 1.446 0.024 0.195 4.922 C6 #6 H61 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #6 H62 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 C8 #8 37 37 0 1.403 1.374 0.029 0.322 5.573 C7 #7 C12 #12 37 37 0 1.411 1.374 0.037 0.517 5.573 C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.264 5.573 C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.006 5.306 C9 #9 C10 #10 37 37 0 1.400 1.374 0.026 0.252 5.573 C9 #9 C17 #17 37 1 0 1.500 1.486 0.014 0.069 4.957 C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.206 5.573 C10 #10 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 C12 #12 37 37 0 1.397 1.374 0.023 0.208 5.573 C11 #11 H11 #27 37 5 0 1.086 1.084 0.002 0.002 5.306 C12 #12 N2 #19 37 40 0 1.410 1.398 0.012 0.065 6.168 C13 #13 C14 #14 1 37 0 1.519 1.486 0.033 0.357 4.957 C13 #13 N2 #19 1 40 0 1.470 1.446 0.024 0.196 4.922 C13 #13 H131 #28 1 5 0 1.097 1.093 0.004 0.006 4.766 C13 #13 H132 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C15 #15 N1 #18 1 40 0 1.453 1.446 0.007 0.019 4.922 C15 #15 N2 #19 1 40 0 1.453 1.446 0.007 0.019 4.922 C15 #15 H151 #30 1 5 0 1.099 1.093 0.006 0.012 4.766 C15 #15 H152 #31 1 5 0 1.099 1.093 0.006 0.012 4.766 C16 #16 H161 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H162 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H163 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C17 #17 H171 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C17 #17 H172 #36 1 5 0 1.095 1.093 0.002 0.001 4.766 C17 #17 H173 #37 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 5.0210 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 37 37 37 0 120.568 119.977 0.591 0.005 0.669 C2 C1 #1 H1 37 37 5 0 119.819 120.571 -0.752 0.007 0.563 C14 C1 #1 H1 37 37 5 0 119.610 120.571 -0.961 0.011 0.563 C1 C2 #2 C3 37 37 37 0 119.153 119.977 -0.824 0.010 0.669 C1 C2 #2 C16 37 37 1 0 120.417 120.419 -0.002 0.000 0.803 C3 C2 #2 C16 37 37 1 0 120.380 120.419 -0.039 0.000 0.803 C2 C3 #3 C4 37 37 37 0 120.575 119.977 0.598 0.005 0.669 C2 C3 #3 H3 37 37 5 0 120.371 120.571 -0.200 0.000 0.563 C4 C3 #3 H3 37 37 5 0 119.054 120.571 -1.517 0.029 0.563 C3 C4 #4 C5 37 37 37 0 120.574 119.977 0.597 0.005 0.669 C3 C4 #4 H4 37 37 5 0 119.636 120.571 -0.935 0.011 0.563 C5 C4 #4 H4 37 37 5 0 119.783 120.571 -0.788 0.008 0.563 C4 C5 #5 C14 37 37 37 0 119.170 119.977 -0.807 0.010 0.669 C4 C5 #5 N1 37 37 40 0 120.474 121.633 -1.159 0.031 1.045 C14 C5 #5 N1 37 37 40 0 120.339 121.633 -1.294 0.039 1.045 C7 C6 #6 N1 37 1 40 0 111.254 109.188 2.066 0.104 1.129 C7 C6 #6 H61 37 1 5 0 108.031 109.491 -1.460 0.030 0.627 C7 C6 #6 H62 37 1 5 0 110.206 109.491 0.715 0.007 0.627 N1 C6 #6 H61 40 1 5 0 108.325 109.870 -1.545 0.038 0.719 N1 C6 #6 H62 40 1 5 0 111.608 109.870 1.738 0.047 0.719 H61 C6 #6 H62 5 1 5 0 107.249 108.836 -1.587 0.029 0.516 C6 C7 #7 C8 1 37 37 0 120.307 120.419 -0.112 0.000 0.803 C6 C7 #7 C12 1 37 37 0 119.751 120.419 -0.668 0.008 0.803 C8 C7 #7 C12 37 37 37 0 119.942 119.977 -0.035 0.000 0.669 C7 C8 #8 C9 37 37 37 0 120.578 119.977 0.601 0.005 0.669 C7 C8 #8 H8 37 37 5 0 119.600 120.571 -0.971 0.012 0.563 C9 C8 #8 H8 37 37 5 0 119.821 120.571 -0.750 0.007 0.563 C8 C9 #9 C10 37 37 37 0 119.146 119.977 -0.831 0.010 0.669 C8 C9 #9 C17 37 37 1 0 120.419 120.419 0.000 0.000 0.803 C10 C9 #9 C17 37 37 1 0 120.373 120.419 -0.046 0.000 0.803 C9 C10 #10 C11 37 37 37 0 120.569 119.977 0.592 0.005 0.669 C9 C10 #10 H10 37 37 5 0 120.370 120.571 -0.201 0.000 0.563 C11 C10 #10 H10 37 37 5 0 119.060 120.571 -1.511 0.028 0.563 C10 C11 #11 C12 37 37 37 0 120.582 119.977 0.605 0.005 0.669 C10 C11 #11 H11 37 37 5 0 119.609 120.571 -0.962 0.011 0.563 C12 C11 #11 H11 37 37 5 0 119.804 120.571 -0.767 0.007 0.563 C7 C12 #12 C11 37 37 37 0 119.156 119.977 -0.821 0.010 0.669 C7 C12 #12 N2 37 37 40 0 120.323 121.633 -1.310 0.040 1.045 C11 C12 #12 N2 37 37 40 0 120.494 121.633 -1.139 0.030 1.045 C14 C13 #13 N2 37 1 40 0 111.237 109.188 2.049 0.102 1.129 C14 C13 #13 H131 37 1 5 0 108.042 109.491 -1.449 0.029 0.627 C14 C13 #13 H132 37 1 5 0 110.208 109.491 0.717 0.007 0.627 N2 C13 #13 H131 40 1 5 0 108.329 109.870 -1.541 0.038 0.719 N2 C13 #13 H132 40 1 5 0 111.616 109.870 1.746 0.047 0.719 H131 C13 #13 H132 5 1 5 0 107.241 108.836 -1.595 0.029 0.516 C1 C14 #14 C5 37 37 37 0 119.942 119.977 -0.035 0.000 0.669 C1 C14 #14 C13 37 37 1 0 120.317 120.419 -0.102 0.000 0.803 C5 C14 #14 C13 37 37 1 0 119.739 120.419 -0.680 0.008 0.803 N1 C15 #15 N2 40 1 40 0 106.543 112.005 -5.462 0.802 1.182 N1 C15 #15 H151 40 1 5 0 111.196 109.870 1.326 0.027 0.719 N1 C15 #15 H152 40 1 5 0 111.142 109.870 1.272 0.025 0.719 N2 C15 #15 H151 40 1 5 0 111.154 109.870 1.284 0.026 0.719 N2 C15 #15 H152 40 1 5 0 111.196 109.870 1.326 0.027 0.719 H151 C15 #15 H152 5 1 5 0 105.695 108.836 -3.141 0.114 0.516 C2 C16 #16 H161 37 1 5 0 110.913 109.491 1.422 0.028 0.627 C2 C16 #16 H162 37 1 5 0 110.891 109.491 1.400 0.027 0.627 C2 C16 #16 H163 37 1 5 0 109.981 109.491 0.490 0.003 0.627 H161 C16 #16 H162 5 1 5 0 107.217 108.836 -1.619 0.030 0.516 H161 C16 #16 H163 5 1 5 0 108.870 108.836 0.034 0.000 0.516 H162 C16 #16 H163 5 1 5 0 108.892 108.836 0.056 0.000 0.516 C9 C17 #17 H171 37 1 5 0 110.879 109.491 1.388 0.026 0.627 C9 C17 #17 H172 37 1 5 0 110.910 109.491 1.419 0.027 0.627 C9 C17 #17 H173 37 1 5 0 109.989 109.491 0.498 0.003 0.627 H171 C17 #17 H172 5 1 5 0 107.221 108.836 -1.615 0.030 0.516 H171 C17 #17 H173 5 1 5 0 108.891 108.836 0.055 0.000 0.516 H172 C17 #17 H173 5 1 5 0 108.875 108.836 0.039 0.000 0.516 C5 N1 #18 C6 37 40 1 0 114.085 107.349 6.736 0.792 0.835 C5 N1 #18 C15 37 40 1 0 112.654 107.349 5.305 0.496 0.835 C6 N1 #18 C15 1 40 1 0 111.517 113.703 -2.186 0.113 1.064 C12 N2 #19 C13 37 40 1 0 114.138 107.349 6.789 0.804 0.835 C12 N2 #19 C15 37 40 1 0 112.643 107.349 5.294 0.494 0.835 C13 N2 #19 C15 1 40 1 0 111.511 113.703 -2.192 0.114 1.064 TOTAL ANGLE STRAIN ENERGY = 4.8766 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 37 37 37 0 120.568 0.591 0.026 -0.016 -0.411 C14 C1 #1 C2 37 37 37 0 120.568 0.591 0.029 -0.018 -0.411 C2 C1 #1 H1 37 37 5 0 119.819 -0.752 0.026 -0.012 0.250 H1 C1 #1 C2 5 37 37 0 119.819 -0.752 0.004 -0.002 0.279 C14 C1 #1 H1 37 37 5 0 119.610 -0.961 0.029 -0.018 0.250 H1 C1 #1 C14 5 37 37 0 119.610 -0.961 0.004 -0.003 0.279 C1 C2 #2 C3 37 37 37 0 119.153 -0.824 0.026 0.023 -0.411 C3 C2 #2 C1 37 37 37 0 119.153 -0.824 0.026 0.022 -0.411 C1 C2 #2 C16 37 37 1 0 120.417 -0.002 0.026 0.000 0.311 C16 C2 #2 C1 1 37 37 0 120.417 -0.002 0.014 0.000 0.485 C3 C2 #2 C16 37 37 1 0 120.380 -0.039 0.026 -0.001 0.311 C16 C2 #2 C3 1 37 37 0 120.380 -0.039 0.014 -0.001 0.485 C2 C3 #3 C4 37 37 37 0 120.575 0.598 0.026 -0.016 -0.411 C4 C3 #3 C2 37 37 37 0 120.575 0.598 0.023 -0.014 -0.411 C2 C3 #3 H3 37 37 5 0 120.371 -0.200 0.026 -0.003 0.250 H3 C3 #3 C2 5 37 37 0 120.371 -0.200 0.003 0.000 0.279 C4 C3 #3 H3 37 37 5 0 119.054 -1.517 0.023 -0.022 0.250 H3 C3 #3 C4 5 37 37 0 119.054 -1.517 0.003 -0.004 0.279 C3 C4 #4 C5 37 37 37 0 120.574 0.597 0.023 -0.014 -0.411 C5 C4 #4 C3 37 37 37 0 120.574 0.597 0.023 -0.014 -0.411 C3 C4 #4 H4 37 37 5 0 119.636 -0.935 0.023 -0.014 0.250 H4 C4 #4 C3 5 37 37 0 119.636 -0.935 0.002 -0.002 0.279 C5 C4 #4 H4 37 37 5 0 119.783 -0.788 0.023 -0.012 0.250 H4 C4 #4 C5 5 37 37 0 119.783 -0.788 0.002 -0.001 0.279 C4 C5 #5 C14 37 37 37 0 119.170 -0.807 0.023 0.019 -0.411 C14 C5 #5 C4 37 37 37 0 119.170 -0.807 0.037 0.031 -0.411 C4 C5 #5 N1 37 37 40 0 120.474 -1.159 0.023 -0.029 0.429 N1 C5 #5 C4 40 37 37 0 120.474 -1.159 0.012 -0.032 0.901 C14 C5 #5 N1 37 37 40 0 120.339 -1.294 0.037 -0.052 0.429 N1 C5 #5 C14 40 37 37 0 120.339 -1.294 0.012 -0.036 0.901 C7 C6 #6 N1 37 1 40 0 111.254 2.066 0.033 0.051 0.300 N1 C6 #6 C7 40 1 37 0 111.254 2.066 0.024 0.037 0.300 C7 C6 #6 H61 37 1 5 0 108.031 -1.460 0.033 -0.034 0.287 H61 C6 #6 C7 5 1 37 0 108.031 -1.460 0.004 -0.001 0.074 C7 C6 #6 H62 37 1 5 0 110.206 0.715 0.033 0.017 0.287 H62 C6 #6 C7 5 1 37 0 110.206 0.715 0.004 0.001 0.074 N1 C6 #6 H61 40 1 5 0 108.325 -1.545 0.024 -0.031 0.335 H61 C6 #6 N1 5 1 40 0 108.325 -1.545 0.004 0.000 0.023 N1 C6 #6 H62 40 1 5 0 111.608 1.738 0.024 0.035 0.335 H62 C6 #6 N1 5 1 40 0 111.608 1.738 0.004 0.000 0.023 H61 C6 #6 H62 5 1 5 0 107.249 -1.587 0.004 -0.002 0.115 H62 C6 #6 H61 5 1 5 0 107.249 -1.587 0.004 -0.002 0.115 C6 C7 #7 C8 1 37 37 0 120.307 -0.112 0.033 -0.004 0.485 C8 C7 #7 C6 37 37 1 0 120.307 -0.112 0.029 -0.003 0.311 C6 C7 #7 C12 1 37 37 0 119.751 -0.668 0.033 -0.027 0.485 C12 C7 #7 C6 37 37 1 0 119.751 -0.668 0.037 -0.019 0.311 C8 C7 #7 C12 37 37 37 0 119.942 -0.035 0.029 0.001 -0.411 C12 C7 #7 C8 37 37 37 0 119.942 -0.035 0.037 0.001 -0.411 C7 C8 #8 C9 37 37 37 0 120.578 0.601 0.029 -0.018 -0.411 C9 C8 #8 C7 37 37 37 0 120.578 0.601 0.026 -0.016 -0.411 C7 C8 #8 H8 37 37 5 0 119.600 -0.971 0.029 -0.018 0.250 H8 C8 #8 C7 5 37 37 0 119.600 -0.971 0.004 -0.003 0.279 C9 C8 #8 H8 37 37 5 0 119.821 -0.750 0.026 -0.012 0.250 H8 C8 #8 C9 5 37 37 0 119.821 -0.750 0.004 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 119.146 -0.831 0.026 0.023 -0.411 C10 C9 #9 C8 37 37 37 0 119.146 -0.831 0.026 0.022 -0.411 C8 C9 #9 C17 37 37 1 0 120.419 0.000 0.026 0.000 0.311 C17 C9 #9 C8 1 37 37 0 120.419 0.000 0.014 0.000 0.485 C10 C9 #9 C17 37 37 1 0 120.373 -0.046 0.026 -0.001 0.311 C17 C9 #9 C10 1 37 37 0 120.373 -0.046 0.014 -0.001 0.485 C9 C10 #10 C11 37 37 37 0 120.569 0.592 0.026 -0.016 -0.411 C11 C10 #10 C9 37 37 37 0 120.569 0.592 0.023 -0.014 -0.411 C9 C10 #10 H10 37 37 5 0 120.370 -0.201 0.026 -0.003 0.250 H10 C10 #10 C9 5 37 37 0 120.370 -0.201 0.003 0.000 0.279 C11 C10 #10 H10 37 37 5 0 119.060 -1.511 0.023 -0.022 0.250 H10 C10 #10 C11 5 37 37 0 119.060 -1.511 0.003 -0.004 0.279 C10 C11 #11 C12 37 37 37 0 120.582 0.605 0.023 -0.014 -0.411 C12 C11 #11 C10 37 37 37 0 120.582 0.605 0.023 -0.015 -0.411 C10 C11 #11 H11 37 37 5 0 119.609 -0.962 0.023 -0.014 0.250 H11 C11 #11 C10 5 37 37 0 119.609 -0.962 0.002 -0.002 0.279 C12 C11 #11 H11 37 37 5 0 119.804 -0.767 0.023 -0.011 0.250 H11 C11 #11 C12 5 37 37 0 119.804 -0.767 0.002 -0.001 0.279 C7 C12 #12 C11 37 37 37 0 119.156 -0.821 0.037 0.032 -0.411 C11 C12 #12 C7 37 37 37 0 119.156 -0.821 0.023 0.020 -0.411 C7 C12 #12 N2 37 37 40 0 120.323 -1.310 0.037 -0.053 0.429 N2 C12 #12 C7 40 37 37 0 120.323 -1.310 0.012 -0.036 0.901 C11 C12 #12 N2 37 37 40 0 120.494 -1.139 0.023 -0.029 0.429 N2 C12 #12 C11 40 37 37 0 120.494 -1.139 0.012 -0.032 0.901 C14 C13 #13 N2 37 1 40 0 111.237 2.049 0.033 0.050 0.300 N2 C13 #13 C14 40 1 37 0 111.237 2.049 0.024 0.037 0.300 C14 C13 #13 H131 37 1 5 0 108.042 -1.449 0.033 -0.034 0.287 H131 C13 #13 C14 5 1 37 0 108.042 -1.449 0.004 -0.001 0.074 C14 C13 #13 H132 37 1 5 0 110.208 0.717 0.033 0.017 0.287 H132 C13 #13 C14 5 1 37 0 110.208 0.717 0.004 0.001 0.074 N2 C13 #13 H131 40 1 5 0 108.329 -1.541 0.024 -0.031 0.335 H131 C13 #13 N2 5 1 40 0 108.329 -1.541 0.004 0.000 0.023 N2 C13 #13 H132 40 1 5 0 111.616 1.746 0.024 0.035 0.335 H132 C13 #13 N2 5 1 40 0 111.616 1.746 0.004 0.000 0.023 H131 C13 #13 H132 5 1 5 0 107.241 -1.595 0.004 -0.002 0.115 H132 C13 #13 H131 5 1 5 0 107.241 -1.595 0.004 -0.002 0.115 C1 C14 #14 C5 37 37 37 0 119.942 -0.035 0.029 0.001 -0.411 C5 C14 #14 C1 37 37 37 0 119.942 -0.035 0.037 0.001 -0.411 C1 C14 #14 C13 37 37 1 0 120.317 -0.102 0.029 -0.002 0.311 C13 C14 #14 C1 1 37 37 0 120.317 -0.102 0.033 -0.004 0.485 C5 C14 #14 C13 37 37 1 0 119.739 -0.680 0.037 -0.020 0.311 C13 C14 #14 C5 1 37 37 0 119.739 -0.680 0.033 -0.027 0.485 N1 C15 #15 N2 40 1 40 0 106.543 -5.462 0.007 -0.031 0.300 N2 C15 #15 N1 40 1 40 0 106.543 -5.462 0.007 -0.030 0.300 N1 C15 #15 H151 40 1 5 0 111.196 1.326 0.007 0.008 0.335 H151 C15 #15 N1 5 1 40 0 111.196 1.326 0.006 0.000 0.023 N1 C15 #15 H152 40 1 5 0 111.142 1.272 0.007 0.008 0.335 H152 C15 #15 N1 5 1 40 0 111.142 1.272 0.006 0.000 0.023 N2 C15 #15 H151 40 1 5 0 111.154 1.284 0.007 0.008 0.335 H151 C15 #15 N2 5 1 40 0 111.154 1.284 0.006 0.000 0.023 N2 C15 #15 H152 40 1 5 0 111.196 1.326 0.007 0.008 0.335 H152 C15 #15 N2 5 1 40 0 111.196 1.326 0.006 0.000 0.023 H151 C15 #15 H152 5 1 5 0 105.695 -3.141 0.006 -0.005 0.115 H152 C15 #15 H151 5 1 5 0 105.695 -3.141 0.006 -0.005 0.115 C2 C16 #16 H161 37 1 5 0 110.913 1.422 0.014 0.014 0.287 H161 C16 #16 C2 5 1 37 0 110.913 1.422 0.002 0.001 0.074 C2 C16 #16 H162 37 1 5 0 110.891 1.400 0.014 0.014 0.287 H162 C16 #16 C2 5 1 37 0 110.891 1.400 0.002 0.001 0.074 C2 C16 #16 H163 37 1 5 0 109.981 0.490 0.014 0.005 0.287 H163 C16 #16 C2 5 1 37 0 109.981 0.490 0.001 0.000 0.074 H161 C16 #16 H162 5 1 5 0 107.217 -1.619 0.002 -0.001 0.115 H162 C16 #16 H161 5 1 5 0 107.217 -1.619 0.002 -0.001 0.115 H161 C16 #16 H163 5 1 5 0 108.870 0.034 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.870 0.034 0.001 0.000 0.115 H162 C16 #16 H163 5 1 5 0 108.892 0.056 0.002 0.000 0.115 H163 C16 #16 H162 5 1 5 0 108.892 0.056 0.001 0.000 0.115 C9 C17 #17 H171 37 1 5 0 110.879 1.388 0.014 0.014 0.287 H171 C17 #17 C9 5 1 37 0 110.879 1.388 0.002 0.001 0.074 C9 C17 #17 H172 37 1 5 0 110.910 1.419 0.014 0.014 0.287 H172 C17 #17 C9 5 1 37 0 110.910 1.419 0.002 0.001 0.074 C9 C17 #17 H173 37 1 5 0 109.989 0.498 0.014 0.005 0.287 H173 C17 #17 C9 5 1 37 0 109.989 0.498 0.001 0.000 0.074 H171 C17 #17 H172 5 1 5 0 107.221 -1.615 0.002 -0.001 0.115 H172 C17 #17 H171 5 1 5 0 107.221 -1.615 0.002 -0.001 0.115 H171 C17 #17 H173 5 1 5 0 108.891 0.055 0.002 0.000 0.115 H173 C17 #17 H171 5 1 5 0 108.891 0.055 0.001 0.000 0.115 H172 C17 #17 H173 5 1 5 0 108.875 0.039 0.002 0.000 0.115 H173 C17 #17 H172 5 1 5 0 108.875 0.039 0.001 0.000 0.115 C5 N1 #18 C6 37 40 1 0 114.085 6.736 0.012 0.123 0.590 C6 N1 #18 C5 1 40 37 0 114.085 6.736 0.024 0.062 0.153 C5 N1 #18 C15 37 40 1 0 112.654 5.305 0.012 0.097 0.590 C15 N1 #18 C5 1 40 37 0 112.654 5.305 0.007 0.015 0.153 C6 N1 #18 C15 1 40 1 0 111.517 -2.186 0.024 -0.040 0.300 C15 N1 #18 C6 1 40 1 0 111.517 -2.186 0.007 -0.012 0.300 C12 N2 #19 C13 37 40 1 0 114.138 6.789 0.012 0.123 0.590 C13 N2 #19 C12 1 40 37 0 114.138 6.789 0.024 0.063 0.153 C12 N2 #19 C15 37 40 1 0 112.643 5.294 0.012 0.096 0.590 C15 N2 #19 C12 1 40 37 0 112.643 5.294 0.007 0.015 0.153 C13 N2 #19 C15 1 40 1 0 111.511 -2.192 0.024 -0.040 0.300 C15 N2 #19 C13 1 40 1 0 111.511 -2.192 0.007 -0.012 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0764 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C14 H1 #20 37 37 37 5 -0.501 0.000 0.015 C2 C1 H1 C14 #14 37 37 5 37 0.498 0.000 0.015 C14 C1 H1 C2 #2 37 37 5 37 -0.497 0.000 0.015 C1 C2 C3 C16 #16 37 37 37 1 -2.201 0.004 0.040 C1 C2 C16 C3 #3 37 37 1 37 2.229 0.004 0.040 C3 C2 C16 C1 #1 37 37 1 37 -2.228 0.004 0.040 C2 C3 C4 H3 #21 37 37 37 5 -0.070 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.070 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.069 0.000 0.015 C3 C4 C5 H4 #22 37 37 37 5 -0.902 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.894 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 -0.895 0.000 0.015 C4 C5 C14 N1 #18 37 37 37 40 1.323 0.002 0.046 C4 C5 N1 C14 #14 37 37 40 37 -1.340 0.002 0.046 C14 C5 N1 C4 #4 37 37 40 37 1.338 0.002 0.046 C6 C7 C8 C12 #12 1 37 37 37 0.140 0.000 0.040 C6 C7 C12 C8 #8 1 37 37 37 -0.140 0.000 0.040 C8 C7 C12 C6 #6 37 37 37 1 0.140 0.000 0.040 C7 C8 C9 H8 #25 37 37 37 5 0.400 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 -0.396 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 0.397 0.000 0.015 C8 C9 C10 C17 #17 37 37 37 1 2.460 0.005 0.040 C8 C9 C17 C10 #10 37 37 1 37 -2.492 0.005 0.040 C10 C9 C17 C8 #8 37 37 1 37 2.490 0.005 0.040 C9 C10 C11 H10 #26 37 37 37 5 -0.171 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.171 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 -0.169 0.000 0.015 C10 C11 C12 H11 #27 37 37 37 5 -0.612 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 0.606 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 -0.607 0.000 0.015 C7 C12 C11 N2 #19 37 37 37 40 -1.640 0.003 0.046 C7 C12 N2 C11 #11 37 37 40 37 1.659 0.003 0.046 C11 C12 N2 C7 #7 37 37 40 37 -1.662 0.003 0.046 C1 C14 C5 C13 #13 37 37 37 1 0.357 0.000 0.040 C1 C14 C13 C5 #5 37 37 1 37 -0.358 0.000 0.040 C5 C14 C13 C1 #1 37 37 1 37 0.356 0.000 0.040 C5 N1 C6 C15 #15 37 40 1 1 -46.276 1.408 0.030 C5 N1 C15 C6 #6 37 40 1 1 45.637 1.370 0.030 C6 N1 C15 C5 #5 1 40 1 37 -45.169 1.342 0.030 C12 N2 C13 C15 #15 37 40 1 1 -46.256 1.407 0.030 C12 N2 C15 C13 #13 37 40 1 1 45.589 1.367 0.030 C13 N2 C15 C12 #12 1 40 1 37 -45.123 1.339 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 8.2778 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.999 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.920 0.002 0.000 7.000 0.000 C1 C2 #2 C16 #16 H161 37 37 1 5 0 151.172 0.086 0.000 -0.420 0.391 C1 C2 #2 C16 #16 H162 37 37 1 5 0 32.160 0.054 0.000 -0.420 0.391 C1 C2 #2 C16 #16 H163 37 37 1 5 0 -88.341 -0.241 0.000 -0.420 0.391 C1 C14 #14 C5 #5 C4 37 37 37 37 0 1.129 0.003 0.000 7.000 0.000 C1 C14 #14 C5 #5 N1 37 37 37 40 0 179.597 0.000 0.000 7.000 0.000 C1 C14 #14 C13 #13 N2 37 37 1 40 0 -171.521 0.010 0.000 0.000 0.200 C1 C14 #14 C13 #13 H131 37 37 1 5 0 69.701 -0.345 0.000 -0.420 0.391 C1 C14 #14 C13 #13 H132 37 37 1 5 0 -47.175 -0.183 0.000 -0.420 0.391 C2 C1 #1 C14 #14 C5 37 37 37 37 0 -1.345 0.004 0.000 7.000 0.000 C2 C1 #1 C14 #14 C13 37 37 37 1 0 179.068 0.002 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.812 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 179.774 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C14 37 37 37 37 0 1.269 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.309 0.001 0.000 7.000 0.000 C3 C2 #2 C16 #16 H161 37 37 1 5 0 -31.412 0.067 0.000 -0.420 0.391 C3 C2 #2 C16 #16 H162 37 37 1 5 0 -150.424 0.089 0.000 -0.420 0.391 C3 C2 #2 C16 #16 H163 37 37 1 5 0 89.075 -0.234 0.000 -0.420 0.391 C3 C4 #4 C5 #5 C14 37 37 37 37 0 -0.867 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 N1 37 37 37 40 0 -179.333 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 C16 37 37 37 1 0 -178.447 0.005 0.000 7.000 0.000 C4 C5 #5 C14 #14 C13 37 37 37 1 0 -179.281 0.001 0.000 7.000 0.000 C4 C5 #5 N1 #18 C6 37 37 40 1 0 76.834 3.952 0.000 4.095 0.382 C4 C5 #5 N1 #18 C15 37 37 40 1 0 -154.711 0.892 0.000 4.095 0.382 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.107 0.002 0.000 7.000 0.000 C5 C14 #14 C1 #1 H1 37 37 37 5 0 179.231 0.001 0.000 7.000 0.000 C5 C14 #14 C13 #13 N2 37 37 1 40 0 8.891 0.189 0.000 0.000 0.200 C5 C14 #14 C13 #13 H131 37 37 1 5 0 -109.887 -0.007 0.000 -0.420 0.391 C5 C14 #14 C13 #13 H132 37 37 1 5 0 133.237 0.123 0.000 -0.420 0.391 C5 N1 #18 C6 #6 C7 37 40 1 37 0 85.880 0.098 0.000 0.000 0.250 C5 N1 #18 C6 #6 H61 37 40 1 5 0 -155.520 0.167 0.000 0.000 0.468 C5 N1 #18 C6 #6 H62 37 40 1 5 0 -37.670 0.143 0.000 0.000 0.468 C5 N1 #18 C15 #15 N2 37 40 1 40 0 -59.972 0.000 0.000 0.000 0.250 C5 N1 #18 C15 #15 H151 37 40 1 5 0 178.765 0.000 0.000 0.000 0.468 C5 N1 #18 C15 #15 H152 37 40 1 5 0 61.310 0.001 0.000 0.000 0.468 C6 C7 #7 C8 #8 C9 1 37 37 37 0 179.841 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 1 37 37 5 0 0.301 0.000 0.000 7.000 0.000 C6 C7 #7 C12 #12 C11 1 37 37 37 0 -178.677 0.004 0.000 7.000 0.000 C6 C7 #7 C12 #12 N2 1 37 37 40 0 -0.577 0.001 0.000 7.000 0.000 C6 N1 #18 C5 #5 C14 1 40 37 37 0 -101.613 4.229 0.000 4.095 0.382 C6 N1 #18 C15 #15 N2 1 40 1 40 0 69.810 0.016 0.000 0.000 0.250 C6 N1 #18 C15 #15 H151 1 40 1 5 0 -51.452 0.012 0.000 0.000 0.250 C6 N1 #18 C15 #15 H152 1 40 1 5 0 -168.907 0.020 0.000 0.000 0.250 C7 C6 #6 N1 #18 C15 37 1 40 1 0 -43.150 0.046 0.000 0.000 0.250 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -1.112 0.003 0.000 7.000 0.000 C7 C8 #8 C9 #9 C17 37 37 37 1 0 -178.259 0.006 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 -1.221 0.003 0.000 7.000 0.000 C7 C12 #12 C11 #11 H11 37 37 37 5 0 179.484 0.001 0.000 7.000 0.000 C7 C12 #12 N2 #19 C13 37 37 40 1 0 -101.713 4.227 0.000 4.095 0.382 C7 C12 #12 N2 #19 C15 37 37 40 1 0 26.771 1.054 0.000 4.095 0.382 C8 C7 #7 C6 #6 N1 37 37 1 40 0 -171.543 0.010 0.000 0.000 0.200 C8 C7 #7 C6 #6 H61 37 37 1 5 0 69.681 -0.345 0.000 -0.420 0.391 C8 C7 #7 C6 #6 H62 37 37 1 5 0 -47.197 -0.184 0.000 -0.420 0.391 C8 C7 #7 C12 #12 C11 37 37 37 37 0 1.484 0.005 0.000 7.000 0.000 C8 C7 #7 C12 #12 N2 37 37 37 40 0 179.584 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 1.386 0.004 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 -178.813 0.003 0.000 7.000 0.000 C8 C9 #9 C17 #17 H171 37 37 1 5 0 -32.238 0.053 0.000 -0.420 0.391 C8 C9 #9 C17 #17 H172 37 37 1 5 0 -151.246 0.086 0.000 -0.420 0.391 C8 C9 #9 C17 #17 H173 37 37 1 5 0 88.258 -0.242 0.000 -0.420 0.391 C9 C8 #8 C7 #7 C12 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.217 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.079 0.002 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 178.427 0.005 0.000 7.000 0.000 C10 C9 #9 C17 #17 H171 37 37 1 5 0 150.651 0.088 0.000 -0.420 0.391 C10 C9 #9 C17 #17 H172 37 37 1 5 0 31.643 0.063 0.000 -0.420 0.391 C10 C9 #9 C17 #17 H173 37 37 1 5 0 -88.854 -0.236 0.000 -0.420 0.391 C10 C11 #11 C12 #12 N2 37 37 37 40 0 -179.317 0.001 0.000 7.000 0.000 C11 C10 #10 C9 #9 C17 37 37 37 1 0 178.534 0.005 0.000 7.000 0.000 C11 C12 #12 N2 #19 C13 37 37 40 1 0 76.361 3.933 0.000 4.095 0.382 C11 C12 #12 N2 #19 C15 37 37 40 1 0 -155.155 0.863 0.000 4.095 0.382 C12 C7 #7 C6 #6 N1 37 37 1 40 0 8.619 0.190 0.000 0.000 0.200 C12 C7 #7 C6 #6 H61 37 37 1 5 0 -110.157 -0.005 0.000 -0.420 0.391 C12 C7 #7 C6 #6 H62 37 37 1 5 0 132.965 0.123 0.000 -0.420 0.391 C12 C7 #7 C8 #8 H8 37 37 37 5 0 -179.861 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000 C12 N2 #19 C13 #13 C14 37 40 1 37 0 85.739 0.097 0.000 0.000 0.250 C12 N2 #19 C13 #13 H131 37 40 1 5 0 -155.656 0.166 0.000 0.000 0.468 C12 N2 #19 C13 #13 H132 37 40 1 5 0 -37.808 0.141 0.000 0.000 0.468 C12 N2 #19 C15 #15 N1 37 40 1 40 0 -60.024 0.000 0.000 0.000 0.250 C12 N2 #19 C15 #15 H151 37 40 1 5 0 61.266 0.001 0.000 0.000 0.468 C12 N2 #19 C15 #15 H152 37 40 1 5 0 178.729 0.001 0.000 0.000 0.468 C13 C14 #14 C1 #1 H1 1 37 37 5 0 -0.356 0.000 0.000 7.000 0.000 C13 C14 #14 C5 #5 N1 1 37 37 40 0 -0.814 0.001 0.000 7.000 0.000 C13 N2 #19 C15 #15 N1 1 40 1 40 0 69.818 0.016 0.000 0.000 0.250 C13 N2 #19 C15 #15 H151 1 40 1 5 0 -168.892 0.021 0.000 0.000 0.250 C13 N2 #19 C15 #15 H152 1 40 1 5 0 -51.429 0.012 0.000 0.000 0.250 C14 C1 #1 C2 #2 C16 37 37 37 1 0 178.716 0.004 0.000 7.000 0.000 C14 C5 #5 C4 #4 H4 37 37 37 5 0 -179.828 0.000 0.000 7.000 0.000 C14 C5 #5 N1 #18 C15 37 37 40 1 0 26.842 1.057 0.000 4.095 0.382 C14 C13 #13 N2 #19 C15 37 1 40 1 0 -43.317 0.045 0.000 0.000 0.250 C15 N1 #18 C6 #6 H61 1 40 1 5 0 75.450 0.039 0.000 0.000 0.250 C15 N1 #18 C6 #6 H62 1 40 1 5 0 -166.700 0.029 0.000 0.000 0.250 C15 N2 #19 C13 #13 H131 1 40 1 5 0 75.288 0.038 0.000 0.000 0.250 C15 N2 #19 C13 #13 H132 1 40 1 5 0 -166.864 0.028 0.000 0.000 0.250 C16 C2 #2 C1 #1 H1 1 37 37 5 0 -1.862 0.007 0.000 7.000 0.000 C16 C2 #2 C3 #3 H3 1 37 37 5 0 1.471 0.005 0.000 7.000 0.000 C17 C9 #9 C8 #8 H8 1 37 37 5 0 1.280 0.003 0.000 7.000 0.000 C17 C9 #9 C10 #10 H10 1 37 37 5 0 -1.665 0.006 0.000 7.000 0.000 N1 C5 #5 C4 #4 H4 40 37 37 5 0 1.707 0.006 0.000 7.000 0.000 N2 C12 #12 C11 #11 H11 40 37 37 5 0 1.388 0.004 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.145 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.725 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 20.6651 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.499 55.066 105.394 -50.327 -98.198 -0.367 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.793 3.990 5.851 -1.861 1.971 4.193 0.068 C5 #5 C2 #2 2.820 3.629 5.380 -1.750 -1.245 4.193 0.068 C6 #6 C1 #1 4.573 -0.048 0.015 -0.062 -5.523 4.075 0.067 C6 #6 C3 #3 4.407 -0.055 0.024 -0.080 -5.729 4.075 0.067 C6 #6 C4 #4 3.148 0.689 1.399 -0.710 -5.989 4.075 0.067 C7 #7 C1 #1 4.762 -0.046 0.013 -0.059 1.485 4.193 0.068 C7 #7 C4 #4 4.172 -0.068 0.072 -0.140 1.693 4.193 0.068 C7 #7 C5 #5 3.184 0.894 1.700 -0.807 -1.105 4.193 0.068 C8 #8 C5 #5 4.402 -0.062 0.036 -0.099 -1.119 4.193 0.068 C9 #9 C6 #6 3.826 -0.053 0.147 -0.201 -4.726 4.075 0.067 C10 #10 C6 #6 4.315 -0.060 0.032 -0.091 -5.850 4.075 0.067 C10 #10 C7 #7 2.796 3.943 5.790 -1.847 1.884 4.193 0.068 C11 #11 C5 #5 4.567 -0.055 0.022 -0.077 -1.079 4.193 0.068 C11 #11 C6 #6 3.813 -0.052 0.153 -0.205 -4.957 4.075 0.067 C11 #11 C8 #8 2.793 3.991 5.852 -1.861 1.971 4.193 0.068 C12 #12 C1 #1 4.401 -0.062 0.036 -0.099 -1.119 4.193 0.068 C12 #12 C4 #4 4.570 -0.055 0.022 -0.077 -1.078 4.193 0.068 C12 #12 C5 #5 3.309 0.507 1.137 -0.631 0.989 4.193 0.068 C12 #12 C9 #9 2.820 3.627 5.377 -1.750 -1.245 4.193 0.068 C13 #13 C2 #2 3.826 -0.053 0.147 -0.201 -4.726 4.075 0.067 C13 #13 C3 #3 4.315 -0.060 0.032 -0.091 -5.850 4.075 0.067 C13 #13 C4 #4 3.813 -0.052 0.153 -0.205 -4.957 4.075 0.067 C13 #13 C6 #6 3.675 -0.051 0.162 -0.213 23.425 3.938 0.068 C13 #13 C7 #7 3.372 0.207 0.662 -0.456 -5.354 4.075 0.067 C13 #13 C8 #8 4.575 -0.048 0.015 -0.062 -5.521 4.075 0.067 C13 #13 C10 #10 4.406 -0.056 0.024 -0.080 -5.731 4.075 0.067 C13 #13 C11 #11 3.145 0.699 1.413 -0.714 -5.994 4.075 0.067 C14 #14 C3 #3 2.796 3.944 5.791 -1.847 1.884 4.193 0.068 C14 #14 C6 #6 3.370 0.209 0.666 -0.457 -5.357 4.075 0.067 C14 #14 C7 #7 3.569 0.101 0.488 -0.387 1.889 4.193 0.068 C14 #14 C8 #8 4.762 -0.046 0.013 -0.059 1.486 4.193 0.068 C14 #14 C11 #11 4.166 -0.068 0.074 -0.142 1.696 4.193 0.068 C14 #14 C12 #12 3.183 0.897 1.705 -0.808 -1.105 4.193 0.068 C15 #15 C1 #1 4.132 -0.066 0.056 -0.122 -8.793 4.075 0.067 C15 #15 C4 #4 3.653 -0.012 0.259 -0.271 -7.447 4.075 0.067 C15 #15 C7 #7 2.750 3.445 5.126 -1.681 -9.424 4.075 0.067 C15 #15 C8 #8 4.131 -0.066 0.056 -0.122 -8.794 4.075 0.067 C15 #15 C11 #11 3.655 -0.012 0.258 -0.271 -7.444 4.075 0.067 C15 #15 C14 #14 2.750 3.433 5.111 -1.678 -9.421 4.075 0.067 C16 #16 C4 #4 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C16 #16 C5 #5 4.319 -0.059 0.031 -0.091 1.091 4.075 0.067 C16 #16 C14 #14 3.810 -0.051 0.155 -0.206 -1.329 4.075 0.067 C17 #17 C7 #7 3.810 -0.051 0.155 -0.206 -1.329 4.075 0.067 C17 #17 C11 #11 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C17 #17 C12 #12 4.320 -0.059 0.031 -0.091 1.090 4.075 0.067 N1 #18 C1 #1 3.727 -0.040 0.195 -0.235 8.290 4.055 0.068 N1 #18 C2 #2 4.230 -0.064 0.039 -0.103 9.332 4.055 0.068 N1 #18 C3 #3 3.717 -0.038 0.202 -0.239 8.312 4.055 0.068 N1 #18 C8 #8 3.774 -0.049 0.168 -0.217 8.189 4.055 0.068 N1 #18 C11 #11 4.155 -0.066 0.050 -0.116 9.929 4.055 0.068 N1 #18 C12 #12 2.763 3.191 4.805 -1.614 -7.422 4.055 0.068 N1 #18 C13 #13 2.879 1.396 2.416 -1.020 -36.538 3.914 0.070 N2 #19 C1 #1 3.774 -0.049 0.168 -0.217 8.189 4.055 0.068 N2 #19 C4 #4 4.155 -0.066 0.050 -0.116 9.928 4.055 0.068 N2 #19 C5 #5 2.762 3.194 4.809 -1.615 -7.423 4.055 0.068 N2 #19 C6 #6 2.879 1.396 2.416 -1.020 -36.538 3.914 0.070 N2 #19 C8 #8 3.727 -0.040 0.195 -0.235 8.290 4.055 0.068 N2 #19 C9 #9 4.230 -0.064 0.039 -0.103 9.332 4.055 0.068 N2 #19 C10 #10 3.718 -0.038 0.202 -0.239 8.311 4.055 0.068 H1 #20 C3 #3 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H1 #20 C4 #4 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H1 #20 C5 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025 H1 #20 C13 #13 2.732 0.372 0.707 -0.335 6.884 3.599 0.028 H1 #20 C16 #16 2.724 0.387 0.729 -0.341 1.933 3.599 0.028 H3 #21 C1 #1 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #21 C5 #5 3.404 -0.005 0.095 -0.099 1.082 3.793 0.025 H3 #21 C14 #14 3.883 -0.024 0.018 -0.042 -1.817 3.793 0.025 H3 #21 C16 #16 2.732 0.373 0.708 -0.335 1.927 3.599 0.028 H4 #22 C1 #1 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H4 #22 C2 #2 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H4 #22 C6 #6 3.151 0.012 0.145 -0.133 7.977 3.599 0.028 H4 #22 C14 #14 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H4 #22 N1 #18 2.666 0.477 0.865 -0.388 -11.528 3.563 0.030 H4 #22 H3 #21 2.462 0.064 0.210 -0.146 2.230 2.970 0.022 H61 #23 C4 #4 3.926 -0.023 0.016 -0.039 0.000 3.793 0.025 H61 #23 C5 #5 3.301 0.015 0.136 -0.121 0.000 3.793 0.025 H61 #23 C8 #8 2.875 0.333 0.628 -0.296 0.000 3.793 0.025 H61 #23 C12 #12 3.165 0.063 0.222 -0.159 0.000 3.793 0.025 H61 #23 C15 #15 2.778 0.293 0.594 -0.301 0.000 3.599 0.028 H61 #23 N2 #19 3.508 -0.030 0.036 -0.066 0.000 3.563 0.030 H62 #24 C3 #3 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H62 #24 C4 #4 2.833 0.403 0.728 -0.325 0.000 3.793 0.025 H62 #24 C5 #5 2.573 1.207 1.807 -0.601 0.000 3.793 0.025 H62 #24 C8 #8 2.761 0.557 0.940 -0.383 0.000 3.793 0.025 H62 #24 C12 #12 3.321 0.010 0.127 -0.117 0.000 3.793 0.025 H62 #24 C14 #14 3.626 -0.022 0.043 -0.066 0.000 3.793 0.025 H62 #24 C15 #15 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 H62 #24 N2 #19 3.749 -0.027 0.015 -0.043 0.000 3.563 0.030 H62 #24 H4 #22 2.693 -0.008 0.073 -0.082 0.000 2.970 0.022 H8 #25 C6 #6 2.731 0.373 0.708 -0.335 6.885 3.599 0.028 H8 #25 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #25 C11 #11 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H8 #25 C12 #12 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025 H8 #25 C17 #17 2.724 0.388 0.729 -0.341 1.933 3.599 0.028 H8 #25 H61 #23 2.873 -0.021 0.033 -0.054 0.000 2.970 0.022 H8 #25 H62 #24 2.630 0.002 0.097 -0.095 0.000 2.970 0.022 H10 #26 C7 #7 3.883 -0.024 0.018 -0.042 -1.817 3.793 0.025 H10 #26 C8 #8 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #26 C12 #12 3.404 -0.005 0.095 -0.099 1.082 3.793 0.025 H10 #26 C17 #17 2.731 0.373 0.708 -0.335 1.927 3.599 0.028 H11 #27 C7 #7 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H11 #27 C8 #8 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H11 #27 C9 #9 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H11 #27 C13 #13 3.143 0.014 0.150 -0.136 7.998 3.599 0.028 H11 #27 N2 #19 2.667 0.475 0.863 -0.388 -11.525 3.563 0.030 H11 #27 H10 #26 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H131 #28 C1 #1 2.875 0.332 0.628 -0.296 0.000 3.793 0.025 H131 #28 C5 #5 3.163 0.064 0.224 -0.160 0.000 3.793 0.025 H131 #28 C11 #11 3.926 -0.023 0.016 -0.039 0.000 3.793 0.025 H131 #28 C12 #12 3.302 0.015 0.136 -0.121 0.000 3.793 0.025 H131 #28 C15 #15 2.777 0.295 0.597 -0.301 0.000 3.599 0.028 H131 #28 N1 #18 3.506 -0.030 0.037 -0.066 0.000 3.563 0.030 H131 #28 H1 #20 2.870 -0.021 0.033 -0.054 0.000 2.970 0.022 H132 #29 C1 #1 2.761 0.557 0.940 -0.383 0.000 3.793 0.025 H132 #29 C5 #5 3.322 0.010 0.126 -0.116 0.000 3.793 0.025 H132 #29 C7 #7 3.630 -0.023 0.043 -0.065 0.000 3.793 0.025 H132 #29 C10 #10 3.989 -0.022 0.013 -0.035 0.000 3.793 0.025 H132 #29 C11 #11 2.829 0.411 0.739 -0.328 0.000 3.793 0.025 H132 #29 C12 #12 2.575 1.197 1.795 -0.598 0.000 3.793 0.025 H132 #29 C15 #15 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 H132 #29 N1 #18 3.750 -0.027 0.015 -0.042 0.000 3.563 0.030 H132 #29 H1 #20 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H132 #29 H11 #27 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022 H151 #30 C5 #5 3.338 0.007 0.120 -0.113 0.000 3.793 0.025 H151 #30 C6 #6 2.624 0.624 1.057 -0.433 0.000 3.599 0.028 H151 #30 C7 #7 2.901 0.293 0.573 -0.279 0.000 3.793 0.025 H151 #30 C11 #11 3.839 -0.024 0.021 -0.045 0.000 3.793 0.025 H151 #30 C12 #12 2.681 0.781 1.244 -0.462 0.000 3.793 0.025 H151 #30 C13 #13 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H151 #30 C14 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025 H151 #30 H61 #23 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H152 #31 C4 #4 3.836 -0.024 0.021 -0.046 0.000 3.793 0.025 H152 #31 C5 #5 2.681 0.780 1.242 -0.462 0.000 3.793 0.025 H152 #31 C6 #6 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H152 #31 C7 #7 3.830 -0.024 0.022 -0.046 0.000 3.793 0.025 H152 #31 C12 #12 3.338 0.007 0.120 -0.113 0.000 3.793 0.025 H152 #31 C13 #13 2.624 0.625 1.058 -0.434 0.000 3.599 0.028 H152 #31 C14 #14 2.903 0.291 0.569 -0.278 0.000 3.793 0.025 H152 #31 H131 #28 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H161 #32 C1 #1 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H161 #32 C3 #3 2.674 0.804 1.274 -0.470 0.000 3.793 0.025 H161 #32 C4 #4 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H161 #32 H3 #21 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H162 #33 C1 #1 2.678 0.791 1.257 -0.466 0.000 3.793 0.025 H162 #33 C3 #3 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025 H162 #33 C14 #14 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H162 #33 H1 #20 2.482 0.053 0.192 -0.139 0.000 2.970 0.022 H163 #34 C1 #1 3.019 0.159 0.375 -0.216 0.000 3.793 0.025 H163 #34 C3 #3 3.023 0.155 0.369 -0.214 0.000 3.793 0.025 H163 #34 H1 #20 3.130 -0.020 0.011 -0.031 0.000 2.970 0.022 H163 #34 H3 #21 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022 H171 #35 C7 #7 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025 H171 #35 C8 #8 2.678 0.791 1.256 -0.465 0.000 3.793 0.025 H171 #35 C10 #10 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025 H171 #35 H8 #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H172 #36 C8 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H172 #36 C10 #10 2.675 0.802 1.271 -0.469 0.000 3.793 0.025 H172 #36 C11 #11 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H172 #36 H10 #26 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H173 #37 C8 #8 3.019 0.159 0.376 -0.216 0.000 3.793 0.025 H173 #37 C10 #10 3.022 0.157 0.371 -0.215 0.000 3.793 0.025 H173 #37 H8 #25 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H173 #37 H10 #26 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEKRUG : METHYLAMMONIUM 1-METHYLCAFFOLIDE 9909908401 MOL halgren O E = -50.0390 G = 6.53E-07 MMFF94S New Structure Name/Conformational Index: DEKRUG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 14 PI PAIR ON DICOORD N 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1 C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3 O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5 H13 #17 5 H3 #18 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC H13 #17 HC H3 #18 HNCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702 C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500 O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000 O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -50.03897 Bond Stretching 1.35612 Angle Bending 11.50172 Out-of-Plane Bending 0.08189 Stretch-Bend -0.27532 Bond Torsion Rotatable Bonds -1.40569 Ring Bonds 9.27890 Total Torsion 7.87321 Nonbonded vdW Repulsion 17.22228 vdW Attraction -14.26640 Net vdW 2.95588 Electrostatic -73.53247 RMS gradient = 3.41E-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 C1 #2 10 1 0 1.441 1.436 0.005 0.008 4.664 N1 #1 C2 #3 10 3 0 1.373 1.369 0.004 0.006 5.829 N1 #1 C5 #8 10 1 0 1.454 1.436 0.018 0.108 4.664 C1 #2 H11 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 O2 #4 3 7 0 1.222 1.222 0.000 0.000 12.950 C2 #3 N3 #5 3 10 0 1.355 1.369 -0.014 0.087 5.829 N3 #5 C4 #6 10 3 0 1.365 1.369 -0.004 0.006 5.829 N3 #5 H3 #18 10 28 0 1.002 1.015 -0.013 0.081 6.663 C4 #6 O4 #7 3 7 0 1.225 1.222 0.003 0.008 12.950 C4 #6 C5 #8 3 1 0 1.541 1.492 0.049 0.661 4.190 C5 #8 C6 #9 1 3 0 1.504 1.492 0.012 0.042 4.190 C5 #8 O9 #14 1 6 0 1.394 1.418 -0.024 0.226 5.047 C6 #9 O6 #10 3 7 0 1.227 1.222 0.005 0.028 12.950 C6 #9 N7 #11 3 62 0 1.326 1.322 0.004 0.008 7.568 N7 #11 C8 #12 62 3 0 1.330 1.322 0.008 0.035 7.568 C8 #12 O8 #13 3 7 0 1.224 1.222 0.002 0.005 12.950 C8 #12 O9 #14 3 6 0 1.366 1.355 0.011 0.049 5.801 TOTAL BOND STRAIN ENERGY = 1.3561 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 125.656 119.600 6.056 0.632 0.821 C1 N1 #1 C5 1 10 1 0 122.310 117.909 4.401 0.460 1.117 C2 N1 #1 C5 3 10 1 0 111.769 119.600 -7.831 1.164 0.821 N1 C1 #2 H11 10 1 5 0 110.343 107.646 2.697 0.116 0.740 N1 C1 #2 H12 10 1 5 0 109.360 107.646 1.714 0.047 0.740 N1 C1 #2 H13 10 1 5 0 109.356 107.646 1.710 0.047 0.740 H11 C1 #2 H12 5 1 5 0 109.174 108.836 0.338 0.001 0.516 H11 C1 #2 H13 5 1 5 0 108.799 108.836 -0.037 0.000 0.516 H12 C1 #2 H13 5 1 5 0 109.795 108.836 0.959 0.010 0.516 N1 C2 #3 O2 10 3 7 0 126.960 127.152 -0.192 0.001 0.907 N1 C2 #3 N3 10 3 10 0 108.952 114.923 -5.971 1.312 1.612 O2 C2 #3 N3 7 3 10 0 124.075 127.152 -3.077 0.192 0.907 C2 N3 #5 C4 3 10 3 0 111.141 120.274 -9.133 1.379 0.709 C2 N3 #5 H3 3 10 28 0 124.388 120.277 4.111 0.207 0.575 C4 N3 #5 H3 3 10 28 0 124.465 120.277 4.188 0.215 0.575 N3 C4 #6 O4 10 3 7 0 123.042 127.152 -4.110 0.346 0.907 N3 C4 #6 C5 10 3 1 0 108.057 112.735 -4.678 0.487 0.984 O4 C4 #6 C5 7 3 1 0 128.890 124.410 4.480 0.400 0.938 N1 C5 #8 C4 10 1 3 0 99.881 102.655 -2.774 0.109 0.634 N1 C5 #8 C6 10 1 3 0 113.444 102.655 10.789 1.496 0.634 N1 C5 #8 O9 10 1 6 0 110.575 108.568 2.007 0.125 1.432 C4 C5 #8 C6 3 1 3 0 113.406 111.746 1.660 0.058 0.974 C4 C5 #8 O9 3 1 6 0 116.011 104.112 11.899 1.503 0.528 C6 C5 #8 O9 3 1 6 0 103.896 104.112 -0.216 0.001 0.528 C5 C6 #9 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938 C5 C6 #9 N7 1 3 62 0 108.067 111.523 -3.456 0.300 1.119 O6 C6 #9 N7 7 3 62 0 127.269 129.349 -2.080 0.109 1.129 C6 N7 #11 C8 3 62 3 0 108.051 106.821 1.230 0.043 1.318 N7 C8 #12 O8 62 3 7 0 126.252 129.349 -3.097 0.242 1.129 N7 C8 #12 O9 62 3 6 0 113.363 112.542 0.821 0.021 1.421 O8 C8 #12 O9 7 3 6 0 120.373 124.425 -4.052 0.427 1.155 C5 O9 #14 C8 1 6 3 0 106.483 108.055 -1.572 0.051 0.923 TOTAL ANGLE STRAIN ENERGY = 11.5017 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 125.656 6.056 0.005 -0.002 -0.021 C2 N1 #1 C1 3 10 1 0 125.656 6.056 0.004 0.019 0.340 C1 N1 #1 C5 1 10 1 0 122.310 4.401 0.005 0.003 0.063 C5 N1 #1 C1 1 10 1 0 122.310 4.401 0.018 0.013 0.063 C2 N1 #1 C5 3 10 1 0 111.769 -7.831 0.004 -0.025 0.340 C5 N1 #1 C2 1 10 3 0 111.769 -7.831 0.018 0.008 -0.021 N1 C1 #2 H11 10 1 5 0 110.343 2.697 0.005 0.009 0.261 H11 C1 #2 N1 5 1 10 0 110.343 2.697 0.000 0.000 0.043 N1 C1 #2 H12 10 1 5 0 109.360 1.714 0.005 0.006 0.261 H12 C1 #2 N1 5 1 10 0 109.360 1.714 0.000 0.000 0.043 N1 C1 #2 H13 10 1 5 0 109.356 1.710 0.005 0.006 0.261 H13 C1 #2 N1 5 1 10 0 109.356 1.710 0.000 0.000 0.043 H11 C1 #2 H12 5 1 5 0 109.174 0.338 0.000 0.000 0.115 H12 C1 #2 H11 5 1 5 0 109.174 0.338 0.000 0.000 0.115 H11 C1 #2 H13 5 1 5 0 108.799 -0.037 0.000 0.000 0.115 H13 C1 #2 H11 5 1 5 0 108.799 -0.037 0.000 0.000 0.115 H12 C1 #2 H13 5 1 5 0 109.795 0.959 0.000 0.000 0.115 H13 C1 #2 H12 5 1 5 0 109.795 0.959 0.000 0.000 0.115 N1 C2 #3 O2 10 3 7 0 126.960 -0.192 0.004 -0.001 0.353 O2 C2 #3 N1 7 3 10 0 126.960 -0.192 0.000 0.000 0.771 N1 C2 #3 N3 10 3 10 0 108.952 -5.971 0.004 -0.059 1.050 N3 C2 #3 N1 10 3 10 0 108.952 -5.971 -0.014 0.223 1.050 O2 C2 #3 N3 7 3 10 0 124.075 -3.077 0.000 0.001 0.771 N3 C2 #3 O2 10 3 7 0 124.075 -3.077 -0.014 0.039 0.353 C2 N3 #5 C4 3 10 3 0 111.141 -9.133 -0.014 -0.071 -0.219 C4 N3 #5 C2 3 10 3 0 111.141 -9.133 -0.004 -0.019 -0.219 C2 N3 #5 H3 3 10 28 0 124.388 4.111 -0.014 -0.020 0.137 H3 N3 #5 C2 28 10 3 0 124.388 4.111 -0.013 -0.009 0.066 C4 N3 #5 H3 3 10 28 0 124.465 4.188 -0.004 -0.005 0.137 H3 N3 #5 C4 28 10 3 0 124.465 4.188 -0.013 -0.009 0.066 N3 C4 #6 O4 10 3 7 0 123.042 -4.110 -0.004 0.013 0.353 O4 C4 #6 N3 7 3 10 0 123.042 -4.110 0.003 -0.023 0.771 N3 C4 #6 C5 10 3 1 0 108.057 -4.678 -0.004 0.032 0.732 C5 C4 #6 N3 1 3 10 0 108.057 -4.678 0.049 -0.129 0.223 O4 C4 #6 C5 7 3 1 0 128.890 4.480 0.003 0.028 0.856 C5 C4 #6 O4 1 3 7 0 128.890 4.480 0.049 0.085 0.154 N1 C5 #8 C4 10 1 3 0 99.881 -2.774 0.018 -0.025 0.195 C4 C5 #8 N1 3 1 10 0 99.881 -2.774 0.049 -0.013 0.038 N1 C5 #8 C6 10 1 3 0 113.444 10.789 0.018 0.096 0.195 C6 C5 #8 N1 3 1 10 0 113.444 10.789 0.012 0.012 0.038 N1 C5 #8 O9 10 1 6 0 110.575 2.007 0.018 0.028 0.300 O9 C5 #8 N1 6 1 10 0 110.575 2.007 -0.024 -0.037 0.300 C4 C5 #8 C6 3 1 3 0 113.406 1.660 0.049 0.061 0.300 C6 C5 #8 C4 3 1 3 0 113.406 1.660 0.012 0.015 0.300 C4 C5 #8 O9 3 1 6 0 116.011 11.899 0.049 -0.053 -0.036 O9 C5 #8 C4 6 1 3 0 116.011 11.899 -0.024 -0.332 0.456 C6 C5 #8 O9 3 1 6 0 103.896 -0.216 0.012 0.000 -0.036 O9 C5 #8 C6 6 1 3 0 103.896 -0.216 -0.024 0.006 0.456 C5 C6 #9 O6 1 3 7 0 124.631 0.221 0.012 0.001 0.154 O6 C6 #9 C5 7 3 1 0 124.631 0.221 0.005 0.003 0.856 C5 C6 #9 N7 1 3 62 0 108.067 -3.456 0.012 -0.031 0.300 N7 C6 #9 C5 62 3 1 0 108.067 -3.456 0.004 -0.010 0.300 O6 C6 #9 N7 7 3 62 0 127.269 -2.080 0.005 -0.009 0.300 N7 C6 #9 O6 62 3 7 0 127.269 -2.080 0.004 -0.006 0.300 C6 N7 #11 C8 3 62 3 0 108.051 1.230 0.004 0.004 0.300 C8 N7 #11 C6 3 62 3 0 108.051 1.230 0.008 0.008 0.300 N7 C8 #12 O8 62 3 7 0 126.252 -3.097 0.008 -0.019 0.300 O8 C8 #12 N7 7 3 62 0 126.252 -3.097 0.002 -0.006 0.300 N7 C8 #12 O9 62 3 6 0 113.363 0.821 0.008 0.005 0.300 O9 C8 #12 N7 6 3 62 0 113.363 0.821 0.011 0.007 0.300 O8 C8 #12 O9 7 3 6 0 120.373 -4.052 0.002 -0.014 0.578 O9 C8 #12 O8 6 3 7 0 120.373 -4.052 0.011 -0.055 0.494 C5 O9 #14 C8 1 6 3 0 106.483 -1.572 -0.024 -0.015 -0.153 C8 O9 #14 C5 3 6 1 0 106.483 -1.572 0.011 -0.011 0.252 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2753 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C5 #8 1 10 3 1 -5.409 0.010 0.015 C1 N1 C5 C2 #3 1 10 1 3 5.199 0.009 0.015 C2 N1 C5 C1 #2 3 10 1 1 -4.730 0.007 0.015 N1 C2 O2 N3 #5 10 3 7 10 1.199 0.004 0.113 N1 C2 N3 O2 #4 10 3 10 7 -1.013 0.003 0.113 O2 C2 N3 N1 #1 7 3 10 10 1.156 0.003 0.113 C2 N3 C4 H3 #18 3 10 3 28 -0.666 0.000 0.015 C2 N3 H3 C4 #6 3 10 28 3 0.752 0.000 0.015 C4 N3 H3 C2 #3 3 10 28 3 -0.753 0.000 0.015 N3 C4 O4 C5 #8 10 3 7 1 1.045 0.003 0.129 N3 C4 C5 O4 #7 10 3 1 7 -0.921 0.002 0.129 O4 C4 C5 N3 #5 7 3 1 10 1.125 0.004 0.129 C5 C6 O6 N7 #11 1 3 7 62 -1.859 0.010 0.129 C5 C6 N7 O6 #10 1 3 62 7 1.609 0.007 0.129 O6 C6 N7 C5 #8 7 3 62 1 -1.922 0.010 0.129 N7 C8 O8 O9 #14 62 3 7 6 -1.122 0.004 0.130 N7 C8 O9 O8 #13 62 3 6 7 0.985 0.003 0.130 O8 C8 O9 N7 #11 7 3 6 62 -1.049 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0819 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N3 #5 C4 10 3 10 3 0 -0.692 0.001 0.000 6.000 0.000 N1 C2 #3 N3 #5 H3 10 3 10 28 0 178.501 0.004 0.000 3.706 1.254 N1 C5 #8 C4 #6 N3 10 1 3 10 5 3.898 0.000 0.000 0.000 0.000 N1 C5 #8 C4 #6 O4 10 1 3 7 0 -174.919 0.072 0.530 2.905 2.756 N1 C5 #8 C6 #9 O6 10 1 3 7 0 -54.657 2.405 0.530 2.905 2.756 N1 C5 #8 C6 #9 N7 10 1 3 62 0 123.387 0.577 0.000 0.400 0.300 N1 C5 #8 O9 #14 C8 10 1 6 3 0 -125.704 0.196 0.000 0.000 0.200 C1 N1 #1 C2 #3 O2 1 10 3 7 0 -3.574 -0.466 -0.491 6.218 0.000 C1 N1 #1 C2 #3 N3 1 10 3 10 0 177.694 0.010 0.000 6.000 0.000 C1 N1 #1 C5 #8 C4 1 10 1 3 0 -178.830 0.000 0.000 0.000 0.300 C1 N1 #1 C5 #8 C6 1 10 1 3 0 -57.830 0.001 0.000 0.000 0.300 C1 N1 #1 C5 #8 O9 1 10 1 6 0 58.427 0.001 0.000 0.000 0.300 C2 N1 #1 C1 #2 H11 3 10 1 5 0 8.375 -2.351 -2.334 1.517 -0.065 C2 N1 #1 C1 #2 H12 3 10 1 5 0 128.478 0.427 -2.334 1.517 -0.065 C2 N1 #1 C1 #2 H13 3 10 1 5 0 -111.264 0.512 -2.334 1.517 -0.065 C2 N1 #1 C5 #8 C4 3 10 1 3 5 -4.429 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #8 C6 3 10 1 3 0 116.570 0.591 3.219 -2.699 1.875 C2 N1 #1 C5 #8 O9 3 10 1 6 0 -127.172 0.965 0.000 0.000 1.000 C2 N3 #5 C4 #6 O4 3 10 3 7 0 176.721 -0.002 0.733 -0.543 -0.163 C2 N3 #5 C4 #6 C5 3 10 3 1 5 -2.180 0.009 0.000 6.000 0.000 O2 C2 #3 N1 #1 C5 7 3 10 1 0 -177.748 0.009 -0.491 6.218 0.000 O2 C2 #3 N3 #5 C4 7 3 10 3 0 -179.470 0.000 0.733 -0.543 -0.163 O2 C2 #3 N3 #5 H3 7 3 10 28 0 -0.276 0.827 1.168 4.857 -0.341 N3 C2 #3 N1 #1 C5 10 3 10 1 5 3.519 0.023 0.000 6.000 0.000 N3 C4 #6 C5 #8 C6 10 3 1 3 0 -117.130 0.615 0.000 0.400 0.300 N3 C4 #6 C5 #8 O9 10 3 1 6 0 122.709 0.582 0.000 0.400 0.300 C4 C5 #8 C6 #9 O6 3 1 3 7 0 58.392 0.291 0.000 0.400 0.400 C4 C5 #8 C6 #9 N7 3 1 3 62 0 -123.563 0.575 0.000 0.400 0.300 C4 C5 #8 O9 #14 C8 3 1 6 3 0 121.520 0.200 0.000 0.000 0.200 O4 C4 #6 N3 #5 H3 7 3 10 28 0 -2.472 0.837 1.168 4.857 -0.341 O4 C4 #6 C5 #8 C6 7 3 1 3 0 64.053 0.328 0.000 0.400 0.400 O4 C4 #6 C5 #8 O9 7 3 1 6 0 -56.107 0.194 -0.395 0.730 -0.139 C5 N1 #1 C1 #2 H11 1 10 1 5 0 -178.028 0.002 0.000 0.000 0.706 C5 N1 #1 C1 #2 H12 1 10 1 5 0 -57.925 0.002 0.000 0.000 0.706 C5 N1 #1 C1 #2 H13 1 10 1 5 0 62.333 0.003 0.000 0.000 0.706 C5 C4 #6 N3 #5 H3 1 3 10 28 0 178.627 0.005 -0.259 5.934 1.326 C5 C6 #9 N7 #11 C8 1 3 62 3 5 -1.490 0.002 0.000 3.600 0.000 C5 O9 #14 C8 #12 N7 1 6 3 62 5 3.107 0.011 0.000 3.600 0.000 C5 O9 #14 C8 #12 O8 1 6 3 7 0 -178.035 0.006 0.682 7.184 -0.935 C6 C5 #8 O9 #14 C8 3 1 6 3 5 -3.654 0.396 0.000 -0.200 0.400 C6 N7 #11 C8 #12 O8 3 62 3 7 0 -179.719 0.000 0.000 3.600 0.000 C6 N7 #11 C8 #12 O9 3 62 3 6 0 -0.941 0.001 0.000 3.600 0.000 O6 C6 #9 C5 #8 O9 7 3 1 6 0 -174.783 0.003 -0.395 0.730 -0.139 O6 C6 #9 N7 #11 C8 7 3 62 3 0 176.488 0.014 0.000 3.600 0.000 N7 C6 #9 C5 #8 O9 62 3 1 6 5 3.262 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.8732 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.982 2.956 17.222 -14.266 -73.532 -1.406 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 C1 #2 2.955 0.503 1.124 -0.622 -14.179 3.747 0.067 N3 #5 C1 #2 3.612 -0.044 0.191 -0.236 -10.000 3.914 0.070 C4 #6 C1 #2 3.699 -0.051 0.161 -0.212 11.345 3.961 0.068 C4 #6 O2 #4 3.411 -0.021 0.234 -0.255 -23.340 3.776 0.066 O4 #7 N1 #1 3.498 -0.057 0.150 -0.208 26.417 3.717 0.070 O4 #7 C2 #3 3.406 -0.019 0.238 -0.257 -28.342 3.776 0.066 C5 #8 O2 #4 3.524 -0.054 0.144 -0.199 -27.889 3.747 0.067 C6 #9 C1 #2 3.093 0.597 1.272 -0.674 6.873 3.961 0.068 C6 #9 C2 #3 3.415 0.080 0.449 -0.369 14.331 3.984 0.068 C6 #9 N3 #5 3.433 0.039 0.379 -0.341 -10.126 3.938 0.070 C6 #9 O4 #7 3.181 0.132 0.533 -0.401 -12.699 3.776 0.066 O6 #10 N1 #1 2.995 0.366 0.934 -0.568 30.779 3.717 0.070 O6 #10 C1 #2 3.548 -0.057 0.133 -0.190 -15.788 3.747 0.067 O6 #10 C2 #3 3.657 -0.063 0.099 -0.162 -35.235 3.776 0.066 O6 #10 N3 #5 3.687 -0.070 0.078 -0.148 24.822 3.717 0.070 O6 #10 C4 #6 3.072 0.287 0.788 -0.501 -25.869 3.776 0.066 O6 #10 O4 #7 3.677 -0.070 0.039 -0.109 28.946 3.493 0.076 N7 #11 N1 #1 3.382 0.159 0.602 -0.443 26.828 4.032 0.071 N7 #11 C1 #2 3.717 -0.039 0.204 -0.243 -14.813 4.053 0.069 N7 #11 C2 #3 4.507 -0.053 0.019 -0.071 -28.155 4.073 0.069 N7 #11 N3 #5 4.526 -0.051 0.016 -0.066 19.914 4.032 0.071 N7 #11 C4 #6 3.457 0.114 0.517 -0.404 -22.631 4.073 0.069 N7 #11 O4 #7 3.865 -0.064 0.069 -0.134 27.076 3.889 0.064 C8 #12 N1 #1 3.302 0.158 0.596 -0.438 -24.524 3.938 0.070 C8 #12 C1 #2 3.647 -0.041 0.191 -0.232 13.480 3.961 0.068 C8 #12 C2 #3 4.467 -0.049 0.015 -0.064 25.364 3.984 0.068 C8 #12 N3 #5 4.492 -0.046 0.012 -0.059 -17.911 3.938 0.070 C8 #12 C4 #6 3.401 0.092 0.471 -0.379 20.531 3.984 0.068 C8 #12 O4 #7 3.800 -0.065 0.061 -0.126 -24.585 3.776 0.066 C8 #12 O6 #10 3.343 0.007 0.297 -0.290 -20.919 3.776 0.066 O8 #13 C5 #8 3.375 -0.018 0.245 -0.263 -29.102 3.747 0.067 O8 #13 C6 #9 3.336 0.011 0.305 -0.294 -12.116 3.776 0.066 O9 #14 C1 #2 2.981 0.491 1.115 -0.624 -10.602 3.771 0.068 O9 #14 C2 #3 3.370 0.004 0.298 -0.293 -21.608 3.799 0.067 O9 #14 N3 #5 3.412 -0.034 0.226 -0.260 15.156 3.742 0.071 O9 #14 O4 #7 3.111 0.015 0.359 -0.344 19.309 3.526 0.076 O9 #14 O6 #10 3.465 -0.076 0.095 -0.171 17.368 3.526 0.076 H11 #15 C2 #3 2.627 0.672 1.118 -0.446 0.000 3.633 0.027 H11 #15 O2 #4 2.590 0.267 0.602 -0.335 0.000 3.280 0.036 H11 #15 C5 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028 H12 #16 C2 #3 3.243 -0.002 0.113 -0.115 0.000 3.633 0.027 H12 #16 C5 #8 2.808 0.250 0.530 -0.280 0.000 3.599 0.028 H12 #16 C6 #9 3.444 -0.024 0.054 -0.078 0.000 3.633 0.027 H12 #16 N7 #11 3.704 -0.026 0.032 -0.058 0.000 3.763 0.026 H12 #16 C8 #12 3.310 -0.013 0.088 -0.101 0.000 3.633 0.027 H12 #16 O9 #14 2.706 0.154 0.423 -0.269 0.000 3.325 0.035 H13 #17 C2 #3 3.150 0.021 0.160 -0.139 0.000 3.633 0.027 H13 #17 O2 #4 3.620 -0.028 0.010 -0.038 0.000 3.280 0.036 H13 #17 C5 #8 2.838 0.211 0.473 -0.262 0.000 3.599 0.028 H13 #17 C6 #9 2.825 0.258 0.539 -0.281 0.000 3.633 0.027 H13 #17 O6 #10 3.037 -0.024 0.095 -0.120 0.000 3.280 0.036 H13 #17 N7 #11 3.420 -0.011 0.086 -0.097 0.000 3.763 0.026 H13 #17 C8 #12 3.698 -0.027 0.022 -0.049 0.000 3.633 0.027 H13 #17 O9 #14 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H3 #18 C5 #8 3.326 -0.033 0.027 -0.060 19.167 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEMBIG : 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ 9909908401 MOL halgren O E = 23.4395 G = 9.37E-07 MMFF94S New Structure Name/Conformational Index: DEMBIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3 N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64 C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12 O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNCO H7 #23 HNCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639 N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141 C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290 O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.150 H6 #22 0.370 H7 #23 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000 O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.43951 Bond Stretching 1.34500 Angle Bending 12.62012 Out-of-Plane Bending 0.00094 Stretch-Bend 0.96105 Bond Torsion Rotatable Bonds -1.91157 Ring Bonds -0.48812 Total Torsion -2.39970 Nonbonded vdW Repulsion 41.38875 vdW Attraction -23.68232 Net vdW 17.70642 Electrostatic -6.79433 RMS gradient = 4.02E-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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 9 0 1.252 1.243 0.009 0.045 7.256 N1 #1 C810 #9 9 63 1 1.350 1.345 0.005 0.013 6.824 N2 #2 N3 #3 9 10 0 1.377 1.347 0.030 0.266 4.480 N3 #3 C4 #4 10 3 0 1.383 1.369 0.014 0.082 5.829 N3 #3 C31 #10 10 1 0 1.458 1.436 0.022 0.157 4.664 C4 #4 N5 #5 3 39 1 1.379 1.375 0.004 0.007 5.978 C4 #4 O4 #13 3 7 0 1.222 1.222 0.000 0.000 12.950 N5 #5 C6 #6 39 63 0 1.366 1.364 0.002 0.002 6.301 N5 #5 C810 #9 39 63 0 1.366 1.364 0.002 0.002 6.301 C6 #6 N7 #7 63 66 0 1.313 1.313 0.000 0.000 8.326 C6 #6 H5 #21 63 5 0 1.083 1.080 0.003 0.004 5.531 N7 #7 C8 #8 66 64 0 1.390 1.369 0.021 0.136 4.456 C8 #8 C810 #9 64 63 0 1.387 1.377 0.010 0.050 7.118 C8 #8 C81 #14 64 3 1 1.464 1.431 0.033 0.398 5.288 C31 #10 C32 #11 1 1 0 1.527 1.508 0.019 0.110 4.258 C31 #10 H1 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #10 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C32 #11 CL1 #12 1 12 0 1.782 1.773 0.009 0.016 2.974 C32 #11 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C32 #11 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C81 #14 N82 #15 3 10 0 1.369 1.369 0.000 0.000 5.829 C81 #14 O82 #16 3 7 0 1.227 1.222 0.005 0.026 12.950 N82 #15 H6 #22 10 28 0 1.010 1.015 -0.005 0.011 6.663 N82 #15 H7 #23 10 28 0 1.010 1.015 -0.005 0.011 6.663 TOTAL BOND STRAIN ENERGY = 1.3450 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C810 9 9 63 1 120.701 112.325 8.376 1.912 1.320 N1 N2 #2 N3 9 9 10 0 120.227 109.154 11.073 3.765 1.518 N2 N3 #3 C4 9 10 3 0 124.799 116.443 8.356 1.692 1.174 N2 N3 #3 C31 9 10 1 0 116.019 117.005 -0.986 0.024 1.132 C4 N3 #3 C31 3 10 1 0 119.178 119.600 -0.422 0.003 0.821 N3 C4 #4 N5 10 3 39 1 111.048 104.419 6.629 1.317 1.434 N3 C4 #4 O4 10 3 7 0 128.458 127.152 1.306 0.034 0.907 N5 C4 #4 O4 39 3 7 1 120.494 116.727 3.767 0.409 1.352 C4 N5 #5 C6 3 39 63 1 128.635 127.045 1.590 0.049 0.900 C4 N5 #5 C810 3 39 63 1 123.527 127.045 -3.518 0.250 0.900 C6 N5 #5 C810 63 39 63 0 107.838 109.599 -1.761 0.079 1.152 N5 C6 #6 N7 39 63 66 0 111.488 110.865 0.623 0.009 1.012 N5 C6 #6 H5 39 63 5 0 122.504 121.127 1.377 0.025 0.617 N7 C6 #6 H5 66 63 5 0 126.008 125.134 0.874 0.011 0.643 C6 N7 #7 C8 63 66 64 0 105.726 103.779 1.947 0.099 1.206 N7 C8 #8 C810 66 64 63 0 109.437 111.621 -2.184 0.110 1.038 N7 C8 #8 C81 66 64 3 1 122.696 121.821 0.875 0.016 0.949 C810 C8 #8 C81 63 64 3 1 127.867 124.890 2.977 0.157 0.828 N1 C810 #9 N5 9 63 39 1 119.697 121.741 -2.044 0.099 1.068 N1 C810 #9 C8 9 63 64 1 134.792 134.237 0.555 0.005 0.804 N5 C810 #9 C8 39 63 64 0 105.510 107.255 -1.745 0.055 0.813 N3 C31 #10 C32 10 1 1 0 113.353 109.960 3.393 0.259 1.050 N3 C31 #10 H1 10 1 5 0 107.554 107.646 -0.092 0.000 0.740 N3 C31 #10 H2 10 1 5 0 109.173 107.646 1.527 0.037 0.740 C32 C31 #10 H1 1 1 5 0 108.385 110.549 -2.164 0.066 0.636 C32 C31 #10 H2 1 1 5 0 110.966 110.549 0.417 0.002 0.636 H1 C31 #10 H2 5 1 5 0 107.165 108.836 -1.671 0.032 0.516 C31 C32 #11 CL1 1 1 12 0 111.703 108.679 3.024 0.207 1.056 C31 C32 #11 H3 1 1 5 0 110.102 110.549 -0.447 0.003 0.636 C31 C32 #11 H4 1 1 5 0 111.783 110.549 1.234 0.021 0.636 CL1 C32 #11 H3 12 1 5 0 107.186 108.162 -0.976 0.015 0.698 CL1 C32 #11 H4 12 1 5 0 107.496 108.162 -0.666 0.007 0.698 H3 C32 #11 H4 5 1 5 0 108.392 108.836 -0.444 0.002 0.516 C8 C81 #14 N82 64 3 10 1 116.531 113.233 3.298 0.256 1.098 C8 C81 #14 O82 64 3 7 1 123.964 124.133 -0.169 0.001 1.071 N82 C81 #14 O82 10 3 7 0 119.504 127.152 -7.648 1.225 0.907 C81 N82 #15 H6 3 10 28 0 117.254 120.277 -3.023 0.118 0.575 C81 N82 #15 H7 3 10 28 0 123.333 120.277 3.056 0.115 0.575 H6 N82 #15 H7 28 10 28 0 119.411 115.630 3.781 0.133 0.435 TOTAL ANGLE STRAIN ENERGY = 12.6201 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C810 9 9 63 2 120.701 8.376 0.009 0.059 0.300 C810 N1 #1 N2 63 9 9 2 120.701 8.376 0.005 0.033 0.300 N1 N2 #2 N3 9 9 10 0 120.227 11.073 0.009 0.078 0.300 N3 N2 #2 N1 10 9 9 0 120.227 11.073 0.030 0.247 0.300 N2 N3 #3 C4 9 10 3 0 124.799 8.356 0.030 0.186 0.300 C4 N3 #3 N2 3 10 9 0 124.799 8.356 0.014 0.089 0.300 N2 N3 #3 C31 9 10 1 0 116.019 -0.986 0.030 -0.022 0.300 C31 N3 #3 N2 1 10 9 0 116.019 -0.986 0.022 -0.016 0.300 C4 N3 #3 C31 3 10 1 0 119.178 -0.422 0.014 -0.005 0.340 C31 N3 #3 C4 1 10 3 0 119.178 -0.422 0.022 0.000 -0.021 N3 C4 #4 N5 10 3 39 2 111.048 6.629 0.014 0.071 0.300 N5 C4 #4 N3 39 3 10 2 111.048 6.629 0.004 0.021 0.300 N3 C4 #4 O4 10 3 7 0 128.458 1.306 0.014 0.016 0.353 O4 C4 #4 N3 7 3 10 0 128.458 1.306 0.000 0.001 0.771 N5 C4 #4 O4 39 3 7 2 120.494 3.767 0.004 0.012 0.300 O4 C4 #4 N5 7 3 39 2 120.494 3.767 0.000 0.001 0.300 C4 N5 #5 C6 3 39 63 1 128.635 1.590 0.004 0.005 0.300 C6 N5 #5 C4 63 39 3 1 128.635 1.590 0.002 0.002 0.300 C4 N5 #5 C810 3 39 63 1 123.527 -3.518 0.004 -0.011 0.300 C810 N5 #5 C4 63 39 3 1 123.527 -3.518 0.002 -0.006 0.300 C6 N5 #5 C810 63 39 63 0 107.838 -1.761 0.002 -0.004 0.469 C810 N5 #5 C6 63 39 63 0 107.838 -1.761 0.002 -0.004 0.469 N5 C6 #6 N7 39 63 66 0 111.488 0.623 0.002 0.001 0.436 N7 C6 #6 N5 66 63 39 0 111.488 0.623 0.000 0.000 0.525 N5 C6 #6 H5 39 63 5 0 122.504 1.377 0.002 0.005 0.654 H5 C6 #6 N5 5 63 39 0 122.504 1.377 0.003 0.000 0.009 N7 C6 #6 H5 66 63 5 0 126.008 0.874 0.000 0.000 0.464 H5 C6 #6 N7 5 63 66 0 126.008 0.874 0.003 0.001 0.110 C6 N7 #7 C8 63 66 64 0 105.726 1.947 0.000 0.000 0.213 C8 N7 #7 C6 64 66 63 0 105.726 1.947 0.021 -0.018 -0.173 N7 C8 #8 C810 66 64 63 0 109.437 -2.184 0.021 -0.009 0.078 C810 C8 #8 N7 63 64 66 0 109.437 -2.184 0.010 -0.009 0.171 N7 C8 #8 C81 66 64 3 1 122.696 0.875 0.021 0.014 0.300 C81 C8 #8 N7 3 64 66 1 122.696 0.875 0.033 0.022 0.300 C810 C8 #8 C81 63 64 3 1 127.867 2.977 0.010 0.022 0.300 C81 C8 #8 C810 3 64 63 1 127.867 2.977 0.033 0.075 0.300 N1 C810 #9 N5 9 63 39 1 119.697 -2.044 0.005 -0.008 0.300 N5 C810 #9 N1 39 63 9 1 119.697 -2.044 0.002 -0.003 0.300 N1 C810 #9 C8 9 63 64 1 134.792 0.555 0.005 0.002 0.300 C8 C810 #9 N1 64 63 9 1 134.792 0.555 0.010 0.004 0.300 N5 C810 #9 C8 39 63 64 0 105.510 -1.745 0.002 -0.004 0.422 C8 C810 #9 N5 64 63 39 0 105.510 -1.745 0.010 -0.018 0.409 N3 C31 #10 C32 10 1 1 0 113.353 3.393 0.022 0.064 0.338 C32 C31 #10 N3 1 1 10 0 113.353 3.393 0.019 0.031 0.187 N3 C31 #10 H1 10 1 5 0 107.554 -0.092 0.022 -0.001 0.261 H1 C31 #10 N3 5 1 10 0 107.554 -0.092 0.004 0.000 0.043 N3 C31 #10 H2 10 1 5 0 109.173 1.527 0.022 0.022 0.261 H2 C31 #10 N3 5 1 10 0 109.173 1.527 0.004 0.001 0.043 C32 C31 #10 H1 1 1 5 0 108.385 -2.164 0.019 -0.024 0.227 H1 C31 #10 C32 5 1 1 0 108.385 -2.164 0.004 -0.001 0.070 C32 C31 #10 H2 1 1 5 0 110.966 0.417 0.019 0.005 0.227 H2 C31 #10 C32 5 1 1 0 110.966 0.417 0.004 0.000 0.070 H1 C31 #10 H2 5 1 5 0 107.165 -1.671 0.004 -0.002 0.115 H2 C31 #10 H1 5 1 5 0 107.165 -1.671 0.004 -0.002 0.115 C31 C32 #11 CL1 1 1 12 0 111.703 3.024 0.019 0.026 0.176 CL1 C32 #11 C31 12 1 1 0 111.703 3.024 0.009 0.025 0.386 C31 C32 #11 H3 1 1 5 0 110.102 -0.447 0.019 -0.005 0.227 H3 C32 #11 C31 5 1 1 0 110.102 -0.447 0.001 0.000 0.070 C31 C32 #11 H4 1 1 5 0 111.783 1.234 0.019 0.014 0.227 H4 C32 #11 C31 5 1 1 0 111.783 1.234 0.001 0.000 0.070 CL1 C32 #11 H3 12 1 5 0 107.186 -0.976 0.009 -0.008 0.380 H3 C32 #11 CL1 5 1 12 0 107.186 -0.976 0.001 0.000 -0.018 CL1 C32 #11 H4 12 1 5 0 107.496 -0.666 0.009 -0.005 0.380 H4 C32 #11 CL1 5 1 12 0 107.496 -0.666 0.001 0.000 -0.018 H3 C32 #11 H4 5 1 5 0 108.392 -0.444 0.001 0.000 0.115 H4 C32 #11 H3 5 1 5 0 108.392 -0.444 0.001 0.000 0.115 C8 C81 #14 N82 64 3 10 2 116.531 3.298 0.033 0.083 0.300 N82 C81 #14 C8 10 3 64 2 116.531 3.298 0.000 0.000 0.300 C8 C81 #14 O82 64 3 7 2 123.964 -0.169 0.033 -0.004 0.300 O82 C81 #14 C8 7 3 64 2 123.964 -0.169 0.005 -0.001 0.300 N82 C81 #14 O82 10 3 7 0 119.504 -7.648 0.000 0.000 0.353 O82 C81 #14 N82 7 3 10 0 119.504 -7.648 0.005 -0.078 0.771 C81 N82 #15 H6 3 10 28 0 117.254 -3.023 0.000 0.000 0.137 H6 N82 #15 C81 28 10 3 0 117.254 -3.023 -0.005 0.002 0.066 C81 N82 #15 H7 3 10 28 0 123.333 3.056 0.000 0.000 0.137 H7 N82 #15 C81 28 10 3 0 123.333 3.056 -0.005 -0.002 0.066 H6 N82 #15 H7 28 10 28 0 119.411 3.781 -0.005 -0.004 0.081 H7 N82 #15 H6 28 10 28 0 119.411 3.781 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9611 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C4 C31 #10 9 10 3 1 -0.653 0.000 0.015 N2 N3 C31 C4 #4 9 10 1 3 0.596 0.000 0.015 C4 N3 C31 N2 #2 3 10 1 9 -0.614 0.000 0.015 N3 C4 N5 O4 #13 10 3 39 7 -0.189 0.000 0.113 N3 C4 O4 N5 #5 10 3 7 39 0.225 0.000 0.113 N5 C4 O4 N3 #3 39 3 7 10 -0.204 0.000 0.113 C4 N5 C6 C810 #9 3 39 63 63 0.000 0.000 0.020 C4 N5 C810 C6 #6 3 39 63 63 0.000 0.000 0.020 C6 N5 C810 C4 #4 63 39 63 3 0.000 0.000 0.020 N5 C6 N7 H5 #21 39 63 66 5 0.000 0.000 0.068 N5 C6 H5 N7 #7 39 63 5 66 0.000 0.000 0.068 N7 C6 H5 N5 #5 66 63 5 39 0.000 0.000 0.068 N7 C8 C810 C81 #14 66 64 63 3 0.000 0.000 0.040 N7 C8 C81 C810 #9 66 64 3 63 0.000 0.000 0.040 C810 C8 C81 N7 #7 63 64 3 66 0.000 0.000 0.040 N1 C810 N5 C8 #8 9 63 39 64 0.000 0.000 0.050 N1 C810 C8 N5 #5 9 63 64 39 0.000 0.000 0.050 N5 C810 C8 N1 #1 39 63 64 9 0.000 0.000 0.050 C8 C81 N82 O82 #16 64 3 10 7 0.000 0.000 0.116 C8 C81 O82 N82 #15 64 3 7 10 0.000 0.000 0.116 N82 C81 O82 C8 #8 10 3 7 64 0.000 0.000 0.116 C81 N82 H6 H7 #23 3 10 28 28 0.453 0.000 0.015 C81 N82 H7 H6 #22 3 10 28 28 -0.482 0.000 0.015 H6 N82 H7 C81 #14 28 10 28 3 0.462 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0009 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 9 9 10 3 0 0.317 0.000 0.000 6.000 0.000 N1 N2 #2 N3 #3 C31 9 9 10 1 0 179.591 0.000 0.000 6.000 0.000 N1 C810 #9 N5 #5 C4 9 63 39 3 0 -0.055 0.000 0.000 4.000 0.000 N1 C810 #9 N5 #5 C6 9 63 39 63 0 179.950 0.000 0.000 4.000 0.000 N1 C810 #9 C8 #8 N7 9 63 64 66 0 -179.840 0.000 0.000 7.000 0.000 N1 C810 #9 C8 #8 C81 9 63 64 3 0 0.103 0.000 0.000 7.000 0.000 N2 N1 #1 C810 #9 N5 9 9 63 39 1 0.010 0.000 0.000 1.800 0.000 N2 N1 #1 C810 #9 C8 9 9 63 64 1 -179.993 0.000 0.000 1.800 0.000 N2 N3 #3 C4 #4 N5 9 10 3 39 2 -0.332 0.000 0.000 6.000 0.000 N2 N3 #3 C4 #4 O4 9 10 3 7 0 179.427 0.001 0.000 6.000 0.000 N2 N3 #3 C31 #10 C32 9 10 1 1 0 -103.161 0.245 0.000 0.000 0.300 N2 N3 #3 C31 #10 H1 9 10 1 5 0 137.044 0.244 0.000 0.000 0.300 N2 N3 #3 C31 #10 H2 9 10 1 5 0 21.086 0.217 0.000 0.000 0.300 N3 N2 #2 N1 #1 C810 10 9 9 63 0 -0.131 0.000 0.000 12.000 0.000 N3 C4 #4 N5 #5 C6 10 3 39 63 1 -179.805 0.000 0.000 5.500 0.000 N3 C4 #4 N5 #5 C810 10 3 39 63 1 0.202 0.000 0.000 5.500 0.000 N3 C31 #10 C32 #11 CL1 10 1 1 12 0 66.544 0.009 0.000 0.000 0.300 N3 C31 #10 C32 #11 H3 10 1 1 5 0 -174.490 0.009 0.000 0.000 0.418 N3 C31 #10 C32 #11 H4 10 1 1 5 0 -53.955 0.010 0.000 0.000 0.418 C4 N3 #3 C31 #10 C32 3 10 1 1 0 76.156 0.135 -0.884 0.578 0.818 C4 N3 #3 C31 #10 H1 3 10 1 5 0 -43.639 -1.300 -2.334 1.517 -0.065 C4 N3 #3 C31 #10 H2 3 10 1 5 0 -159.597 0.094 -2.334 1.517 -0.065 C4 N5 #5 C6 #6 N7 3 39 63 66 0 179.921 0.000 0.000 4.000 0.000 C4 N5 #5 C6 #6 H5 3 39 63 5 0 -0.033 0.000 0.000 4.000 0.000 C4 N5 #5 C810 #9 C8 3 39 63 64 0 179.946 0.000 0.000 4.000 0.000 N5 C4 #4 N3 #3 C31 39 3 10 1 2 -179.584 0.000 0.000 6.000 0.000 N5 C6 #6 N7 #7 C8 39 63 66 64 0 0.180 0.000 0.000 7.000 0.000 N5 C810 #9 C8 #8 N7 39 63 64 66 0 0.158 0.000 0.000 7.000 0.000 N5 C810 #9 C8 #8 C81 39 63 64 3 0 -179.899 0.000 0.000 7.000 0.000 C6 N5 #5 C4 #4 O4 63 39 3 7 1 0.414 0.000 0.000 5.500 0.000 C6 N5 #5 C810 #9 C8 63 39 63 64 0 -0.048 0.000 0.000 4.000 0.000 C6 N7 #7 C8 #8 C810 63 66 64 63 0 -0.209 0.000 0.000 7.000 0.000 C6 N7 #7 C8 #8 C81 63 66 64 3 0 179.845 0.000 0.000 7.000 0.000 N7 C6 #6 N5 #5 C810 66 63 39 63 0 -0.086 0.000 0.000 4.000 0.000 N7 C8 #8 C81 #14 N82 66 64 3 10 1 -178.559 0.002 0.000 2.500 0.000 N7 C8 #8 C81 #14 O82 66 64 3 7 1 1.400 0.001 0.000 2.500 0.000 C8 N7 #7 C6 #6 H5 64 66 63 5 0 -179.868 0.000 0.000 7.000 0.000 C8 C81 #14 N82 #15 H6 64 3 10 28 2 179.810 0.000 0.000 6.000 0.000 C8 C81 #14 N82 #15 H7 64 3 10 28 2 0.352 0.000 0.000 6.000 0.000 C810 N5 #5 C4 #4 O4 63 39 3 7 1 -179.579 0.000 0.000 5.500 0.000 C810 N5 #5 C6 #6 H5 63 39 63 5 0 179.960 0.000 0.000 4.000 0.000 C810 C8 #8 C81 #14 N82 63 64 3 10 1 1.505 0.002 0.000 2.500 0.000 C810 C8 #8 C81 #14 O82 63 64 3 7 1 -178.536 0.002 0.000 2.500 0.000 C31 N3 #3 C4 #4 O4 1 10 3 7 0 0.175 -0.491 -0.491 6.218 0.000 CL1 C32 #11 C31 #10 H1 12 1 1 5 0 -174.137 0.005 0.678 -0.602 0.398 CL1 C32 #11 C31 #10 H2 12 1 1 5 0 -56.723 0.107 0.678 -0.602 0.398 O82 C81 #14 N82 #15 H6 7 3 10 28 0 -0.150 0.827 1.168 4.857 -0.341 O82 C81 #14 N82 #15 H7 7 3 10 28 0 -179.608 0.000 1.168 4.857 -0.341 H1 C31 #10 C32 #11 H3 5 1 1 5 0 -55.170 -0.706 0.284 -1.386 0.314 H1 C31 #10 C32 #11 H4 5 1 1 5 0 65.365 -0.938 0.284 -1.386 0.314 H2 C31 #10 C32 #11 H3 5 1 1 5 0 62.243 -0.876 0.284 -1.386 0.314 H2 C31 #10 C32 #11 H4 5 1 1 5 0 -177.222 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.3997 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.001 17.706 41.389 -23.682 -6.794 -1.912 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.797 1.819 2.987 -1.168 -7.044 3.892 0.069 N5 #5 N2 #2 2.669 3.138 4.765 -1.627 -1.671 3.892 0.071 C6 #6 N1 #1 3.484 0.048 0.382 -0.334 -0.324 4.015 0.066 C6 #6 N2 #2 4.007 -0.066 0.068 -0.134 -0.185 4.015 0.066 C6 #6 N3 #3 3.606 0.000 0.291 -0.291 -0.741 4.055 0.068 N7 #7 N1 #1 3.605 -0.069 0.103 -0.172 4.854 3.709 0.071 N7 #7 C4 #4 3.553 -0.048 0.167 -0.215 -24.971 3.823 0.067 C8 #8 N2 #2 3.612 -0.016 0.248 -0.264 -0.595 4.015 0.066 C8 #8 N3 #3 3.992 -0.068 0.083 -0.150 -3.458 4.055 0.068 C8 #8 C4 #4 3.525 0.068 0.423 -0.355 6.286 4.095 0.067 C810 #9 N3 #3 2.635 5.044 7.222 -2.178 0.708 4.055 0.068 C31 #10 N1 #1 3.568 -0.044 0.191 -0.234 -2.603 3.867 0.069 C31 #10 N5 #5 3.641 -0.041 0.201 -0.242 5.957 3.961 0.070 C31 #10 C810 #9 4.090 -0.066 0.064 -0.130 -0.616 4.075 0.067 C32 #11 N1 #1 4.461 -0.044 0.011 -0.054 -2.690 3.867 0.069 C32 #11 N2 #2 3.377 0.035 0.370 -0.335 -1.307 3.867 0.069 C32 #11 C4 #4 3.180 0.380 0.944 -0.564 14.290 3.961 0.068 C32 #11 N5 #5 4.373 -0.054 0.019 -0.073 6.406 3.961 0.070 CL1 #12 N1 #1 4.403 -0.101 0.034 -0.135 2.725 3.952 0.137 CL1 #12 N2 #2 3.464 0.053 0.701 -0.648 1.699 3.952 0.137 CL1 #12 N3 #3 3.226 0.702 1.820 -1.118 6.572 3.995 0.139 CL1 #12 C4 #4 4.110 -0.134 0.109 -0.243 -14.793 4.038 0.136 O4 #13 N1 #1 4.018 -0.056 0.021 -0.077 5.862 3.655 0.072 O4 #13 N2 #2 3.597 -0.071 0.088 -0.159 2.414 3.655 0.072 O4 #13 C6 #6 2.852 1.368 2.313 -0.945 -1.785 3.916 0.061 O4 #13 N7 #7 4.124 -0.045 0.011 -0.056 25.633 3.559 0.074 O4 #13 C8 #8 4.438 -0.042 0.012 -0.053 -5.955 3.916 0.061 O4 #13 C810 #9 3.520 -0.014 0.230 -0.244 1.018 3.916 0.061 O4 #13 C31 #10 2.872 0.771 1.518 -0.746 -14.582 3.747 0.067 O4 #13 C32 #11 3.322 0.005 0.296 -0.291 -16.278 3.747 0.067 O4 #13 CL1 #12 4.584 -0.068 0.013 -0.081 11.846 3.845 0.128 C81 #14 N1 #1 3.243 0.182 0.634 -0.451 -6.823 3.892 0.069 C81 #14 N2 #2 4.480 -0.044 0.011 -0.055 -3.254 3.892 0.069 C81 #14 N5 #5 3.625 -0.031 0.228 -0.259 14.275 3.984 0.070 C81 #14 C6 #6 3.560 0.044 0.377 -0.333 1.803 4.095 0.067 N82 #15 N1 #1 3.009 0.603 1.304 -0.701 10.943 3.841 0.072 N82 #15 N2 #2 4.234 -0.056 0.020 -0.076 3.845 3.841 0.072 N82 #15 N5 #5 4.241 -0.061 0.028 -0.089 -18.215 3.938 0.072 N82 #15 C6 #6 4.552 -0.049 0.015 -0.064 -2.107 4.055 0.068 N82 #15 N7 #7 3.705 -0.070 0.087 -0.157 29.998 3.767 0.070 N82 #15 C810 #9 2.930 1.677 2.786 -1.109 1.711 4.055 0.068 O82 #16 C6 #6 4.164 -0.054 0.028 -0.081 -1.640 3.916 0.061 O82 #16 N7 #7 2.905 0.303 0.853 -0.551 27.157 3.559 0.074 O82 #16 C810 #9 3.670 -0.048 0.138 -0.186 0.977 3.916 0.061 H1 #17 N2 #2 3.200 -0.018 0.092 -0.109 0.000 3.489 0.031 H1 #17 C4 #4 2.606 0.739 1.209 -0.470 0.000 3.633 0.027 H1 #17 N5 #5 3.906 -0.024 0.011 -0.035 0.000 3.633 0.028 H1 #17 CL1 #12 3.696 -0.053 0.056 -0.108 0.000 3.713 0.053 H1 #17 O4 #13 2.647 0.184 0.474 -0.291 0.000 3.280 0.036 H2 #18 N1 #1 3.708 -0.028 0.014 -0.042 0.000 3.489 0.031 H2 #18 N2 #2 2.466 0.993 1.580 -0.587 0.000 3.489 0.031 H2 #18 C4 #4 3.330 -0.015 0.082 -0.097 0.000 3.633 0.027 H2 #18 CL1 #12 2.929 0.395 0.885 -0.490 0.000 3.713 0.053 H3 #19 N3 #3 3.427 -0.028 0.049 -0.077 0.000 3.563 0.030 H3 #19 H1 #17 2.445 0.075 0.228 -0.153 0.000 2.970 0.022 H3 #19 H2 #18 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H4 #20 N3 #3 2.744 0.322 0.645 -0.323 0.000 3.563 0.030 H4 #20 C4 #4 2.935 0.137 0.357 -0.219 0.000 3.633 0.027 H4 #20 O4 #13 2.788 0.057 0.265 -0.208 0.000 3.280 0.036 H4 #20 H1 #17 2.535 0.029 0.150 -0.121 0.000 2.970 0.022 H4 #20 H2 #18 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022 H5 #21 C4 #4 2.814 0.273 0.561 -0.288 8.335 3.633 0.027 H5 #21 C8 #8 3.212 0.043 0.188 -0.145 1.617 3.793 0.025 H5 #21 C810 #9 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025 H5 #21 O4 #13 2.709 0.117 0.367 -0.251 -10.290 3.280 0.036 H6 #22 C8 #8 3.325 -0.031 0.042 -0.073 3.855 3.403 0.031 H6 #22 O82 #16 2.442 -0.019 0.019 -0.038 -21.078 2.443 0.019 H7 #23 N1 #1 2.274 0.001 0.077 -0.077 -6.663 2.561 0.018 H7 #23 C8 #8 2.620 0.340 0.681 -0.341 4.873 3.403 0.031 H7 #23 C810 #9 2.620 0.340 0.681 -0.341 -1.178 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DERZUV : 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO 9909908401 MOL halgren O E = 73.0332 G = 8.42E-07 MMFF94S New Structure Name/Conformational Index: DERZUV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10 C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3 O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11 F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55 C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5 H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5 H131 #29 5 H132 #30 5 H133 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+ C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC H131 #29 HC H132 #30 HC H133 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730 C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250 O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340 F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833 C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000 F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500 C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 73.03326 Bond Stretching 6.27911 Angle Bending 16.35579 Out-of-Plane Bending 0.24357 Stretch-Bend -0.34533 Bond Torsion Rotatable Bonds 11.13995 Ring Bonds 4.87357 Total Torsion 16.01352 Nonbonded vdW Repulsion 56.52267 vdW Attraction -34.77877 Net vdW 21.74390 Electrostatic 12.74271 RMS gradient = 2.63E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 55 3 0 1.426 1.422 0.004 0.005 4.886 N1 #1 C5 #6 55 57 0 1.345 1.319 0.026 0.322 7.227 N1 #1 N6 #7 55 9 0 1.423 1.383 0.040 0.410 3.825 C2 #2 O2 #3 3 7 0 1.215 1.222 -0.007 0.052 12.950 C2 #2 N3 #4 3 10 0 1.356 1.369 -0.013 0.077 5.829 N3 #4 C4 #5 10 1 0 1.451 1.436 0.015 0.073 4.664 N3 #4 H3 #19 10 28 0 1.010 1.015 -0.005 0.013 6.663 C4 #5 C5 #6 1 57 0 1.531 1.461 0.070 1.426 4.669 C4 #5 C9 #14 1 1 0 1.529 1.508 0.021 0.133 4.258 C4 #5 C10 #15 1 1 0 1.525 1.508 0.017 0.086 4.258 C5 #6 N11 #16 57 55 0 1.355 1.319 0.036 0.612 7.227 N6 #7 C7 #8 9 3 0 1.317 1.290 0.027 0.503 10.077 C7 #8 O7 #9 3 35 0 1.261 1.237 0.024 0.420 11.012 C7 #8 C8 #10 3 1 0 1.576 1.492 0.084 1.791 4.190 C8 #10 F81 #11 1 11 0 1.365 1.360 0.005 0.013 6.011 C8 #10 F82 #12 1 11 0 1.370 1.360 0.010 0.041 6.011 C8 #10 F83 #13 1 11 0 1.363 1.360 0.003 0.003 6.011 C9 #14 H91 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #14 H92 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H93 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C10 #15 H101 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #15 H102 #24 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #15 H103 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 N11 #16 C12 #17 55 1 0 1.467 1.454 0.013 0.056 4.646 N11 #16 C13 #18 55 1 0 1.480 1.454 0.026 0.208 4.646 C12 #17 H121 #26 1 5 0 1.087 1.093 -0.006 0.013 4.766 C12 #17 H122 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #17 H123 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C13 #18 H131 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C13 #18 H132 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766 C13 #18 H133 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.2791 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 ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 55 57 0 111.853 123.573 -11.720 3.105 0.953 C2 N1 #1 N6 3 55 9 0 119.403 121.298 -1.895 0.084 1.053 C5 N1 #1 N6 57 55 9 0 128.443 126.373 2.070 0.093 1.001 N1 C2 #2 O2 55 3 7 0 125.957 120.056 5.901 0.921 1.258 N1 C2 #2 N3 55 3 10 0 105.521 109.590 -4.069 0.480 1.286 O2 C2 #2 N3 7 3 10 0 128.420 127.152 1.268 0.032 0.907 C2 N3 #4 C4 3 10 1 0 113.569 119.600 -6.031 0.682 0.821 C2 N3 #4 H3 3 10 28 0 119.283 120.277 -0.994 0.013 0.575 C4 N3 #4 H3 1 10 28 0 126.348 120.066 6.282 0.457 0.552 N3 C4 #5 C5 10 1 57 0 100.311 103.622 -3.311 0.312 1.268 N3 C4 #5 C9 10 1 1 0 107.860 109.960 -2.100 0.103 1.050 N3 C4 #5 C10 10 1 1 0 108.351 109.960 -1.609 0.060 1.050 C5 C4 #5 C9 57 1 1 0 112.632 109.900 2.732 0.162 1.012 C5 C4 #5 C10 57 1 1 0 113.750 109.900 3.850 0.320 1.012 C9 C4 #5 C10 1 1 1 0 112.921 109.608 3.313 0.200 0.851 N1 C5 #6 C4 55 57 1 0 107.667 117.865 -10.198 2.484 1.017 N1 C5 #6 N11 55 57 55 0 127.949 126.476 1.473 0.040 0.855 C4 C5 #6 N11 1 57 55 0 124.371 117.865 6.506 0.901 1.017 N1 N6 #7 C7 55 9 3 0 110.774 106.195 4.579 0.637 1.431 N6 C7 #8 O7 9 3 35 0 127.973 134.470 -6.497 1.020 1.054 N6 C7 #8 C8 9 3 1 0 112.129 119.788 -7.659 1.325 0.978 O7 C7 #8 C8 35 3 1 0 119.847 122.808 -2.961 0.208 1.058 C7 C8 #10 F81 3 1 11 0 112.331 110.328 2.003 0.103 1.189 C7 C8 #10 F82 3 1 11 0 110.587 110.328 0.259 0.002 1.189 C7 C8 #10 F83 3 1 11 0 115.118 110.328 4.790 0.578 1.189 F81 C8 #10 F82 11 1 11 0 105.638 106.081 -0.443 0.007 1.638 F81 C8 #10 F83 11 1 11 0 106.341 106.081 0.260 0.002 1.638 F82 C8 #10 F83 11 1 11 0 106.200 106.081 0.119 0.001 1.638 C4 C9 #14 H91 1 1 5 0 110.711 110.549 0.162 0.000 0.636 C4 C9 #14 H92 1 1 5 0 111.303 110.549 0.754 0.008 0.636 C4 C9 #14 H93 1 1 5 0 113.000 110.549 2.451 0.082 0.636 H91 C9 #14 H92 5 1 5 0 107.144 108.836 -1.692 0.033 0.516 H91 C9 #14 H93 5 1 5 0 107.119 108.836 -1.717 0.034 0.516 H92 C9 #14 H93 5 1 5 0 107.278 108.836 -1.558 0.028 0.516 C4 C10 #15 H101 1 1 5 0 112.452 110.549 1.903 0.050 0.636 C4 C10 #15 H102 1 1 5 0 110.925 110.549 0.376 0.002 0.636 C4 C10 #15 H103 1 1 5 0 111.130 110.549 0.581 0.005 0.636 H101 C10 #15 H102 5 1 5 0 106.927 108.836 -1.909 0.042 0.516 H101 C10 #15 H103 5 1 5 0 107.775 108.836 -1.061 0.013 0.516 H102 C10 #15 H103 5 1 5 0 107.388 108.836 -1.448 0.024 0.516 C5 N11 #16 C12 57 55 1 0 125.825 120.606 5.219 0.432 0.751 C5 N11 #16 C13 57 55 1 0 119.371 120.606 -1.235 0.025 0.751 C12 N11 #16 C13 1 55 1 0 114.801 119.946 -5.145 0.572 0.951 N11 C12 #17 H121 55 1 5 0 111.767 108.507 3.260 0.196 0.861 N11 C12 #17 H122 55 1 5 0 109.149 108.507 0.642 0.008 0.861 N11 C12 #17 H123 55 1 5 0 110.042 108.507 1.535 0.044 0.861 H121 C12 #17 H122 5 1 5 0 110.373 108.836 1.537 0.026 0.516 H121 C12 #17 H123 5 1 5 0 106.724 108.836 -2.112 0.051 0.516 H122 C12 #17 H123 5 1 5 0 108.723 108.836 -0.113 0.000 0.516 N11 C13 #18 H131 55 1 5 0 109.722 108.507 1.215 0.028 0.861 N11 C13 #18 H132 55 1 5 0 109.916 108.507 1.409 0.037 0.861 N11 C13 #18 H133 55 1 5 0 110.555 108.507 2.048 0.078 0.861 H131 C13 #18 H132 5 1 5 0 108.009 108.836 -0.827 0.008 0.516 H131 C13 #18 H133 5 1 5 0 106.297 108.836 -2.539 0.074 0.516 H132 C13 #18 H133 5 1 5 0 112.230 108.836 3.394 0.127 0.516 TOTAL ANGLE STRAIN ENERGY = 16.3558 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 55 57 0 111.853 -11.720 0.004 -0.035 0.300 C5 N1 #1 C2 57 55 3 0 111.853 -11.720 0.026 -0.225 0.300 C2 N1 #1 N6 3 55 9 0 119.403 -1.895 0.004 -0.006 0.300 N6 N1 #1 C2 9 55 3 0 119.403 -1.895 0.040 -0.057 0.300 C5 N1 #1 N6 57 55 9 0 128.443 2.070 0.026 0.040 0.300 N6 N1 #1 C5 9 55 57 0 128.443 2.070 0.040 0.063 0.300 N1 C2 #2 O2 55 3 7 0 125.957 5.901 0.004 0.018 0.300 O2 C2 #2 N1 7 3 55 0 125.957 5.901 -0.007 -0.033 0.300 N1 C2 #2 N3 55 3 10 0 105.521 -4.069 0.004 -0.012 0.300 N3 C2 #2 N1 10 3 55 0 105.521 -4.069 -0.013 0.041 0.300 O2 C2 #2 N3 7 3 10 0 128.420 1.268 -0.007 -0.018 0.771 N3 C2 #2 O2 10 3 7 0 128.420 1.268 -0.013 -0.015 0.353 C2 N3 #4 C4 3 10 1 0 113.569 -6.031 -0.013 0.069 0.340 C4 N3 #4 C2 1 10 3 0 113.569 -6.031 0.015 0.005 -0.021 C2 N3 #4 H3 3 10 28 0 119.283 -0.994 -0.013 0.005 0.137 H3 N3 #4 C2 28 10 3 0 119.283 -0.994 -0.005 0.001 0.066 C4 N3 #4 H3 1 10 28 0 126.348 6.282 0.015 0.037 0.155 H3 N3 #4 C4 28 10 1 0 126.348 6.282 -0.005 0.004 -0.051 N3 C4 #5 C5 10 1 57 0 100.311 -3.311 0.015 -0.037 0.300 C5 C4 #5 N3 57 1 10 0 100.311 -3.311 0.070 -0.174 0.300 N3 C4 #5 C9 10 1 1 0 107.860 -2.100 0.015 -0.027 0.338 C9 C4 #5 N3 1 1 10 0 107.860 -2.100 0.021 -0.021 0.187 N3 C4 #5 C10 10 1 1 0 108.351 -1.609 0.015 -0.020 0.338 C10 C4 #5 N3 1 1 10 0 108.351 -1.609 0.017 -0.013 0.187 C5 C4 #5 C9 57 1 1 0 112.632 2.732 0.070 0.144 0.300 C9 C4 #5 C5 1 1 57 0 112.632 2.732 0.021 0.044 0.300 C5 C4 #5 C10 57 1 1 0 113.750 3.850 0.070 0.202 0.300 C10 C4 #5 C5 1 1 57 0 113.750 3.850 0.017 0.049 0.300 C9 C4 #5 C10 1 1 1 0 112.921 3.313 0.021 0.037 0.206 C10 C4 #5 C9 1 1 1 0 112.921 3.313 0.017 0.029 0.206 N1 C5 #6 C4 55 57 1 0 107.667 -10.198 0.026 -0.196 0.300 C4 C5 #6 N1 1 57 55 0 107.667 -10.198 0.070 -0.536 0.300 N1 C5 #6 N11 55 57 55 0 127.949 1.473 0.026 0.012 0.125 N11 C5 #6 N1 55 57 55 0 127.949 1.473 0.036 0.016 0.125 C4 C5 #6 N11 1 57 55 0 124.371 6.506 0.070 0.342 0.300 N11 C5 #6 C4 55 57 1 0 124.371 6.506 0.036 0.174 0.300 N1 N6 #7 C7 55 9 3 0 110.774 4.579 0.040 0.139 0.300 C7 N6 #7 N1 3 9 55 0 110.774 4.579 0.027 0.093 0.300 N6 C7 #8 O7 9 3 35 0 127.973 -6.497 0.027 -0.132 0.300 O7 C7 #8 N6 35 3 9 0 127.973 -6.497 0.024 -0.115 0.300 N6 C7 #8 C8 9 3 1 0 112.129 -7.659 0.027 -0.156 0.300 C8 C7 #8 N6 1 3 9 0 112.129 -7.659 0.084 -0.483 0.300 O7 C7 #8 C8 35 3 1 0 119.847 -2.961 0.024 -0.053 0.300 C8 C7 #8 O7 1 3 35 0 119.847 -2.961 0.084 -0.187 0.300 C7 C8 #10 F81 3 1 11 0 112.331 2.003 0.084 0.126 0.300 F81 C8 #10 C7 11 1 3 0 112.331 2.003 0.005 0.008 0.300 C7 C8 #10 F82 3 1 11 0 110.587 0.259 0.084 0.016 0.300 F82 C8 #10 C7 11 1 3 0 110.587 0.259 0.010 0.002 0.300 C7 C8 #10 F83 3 1 11 0 115.118 4.790 0.084 0.302 0.300 F83 C8 #10 C7 11 1 3 0 115.118 4.790 0.003 0.010 0.300 F81 C8 #10 F82 11 1 11 0 105.638 -0.443 0.005 -0.004 0.586 F82 C8 #10 F81 11 1 11 0 105.638 -0.443 0.010 -0.006 0.586 F81 C8 #10 F83 11 1 11 0 106.341 0.260 0.005 0.002 0.586 F83 C8 #10 F81 11 1 11 0 106.341 0.260 0.003 0.001 0.586 F82 C8 #10 F83 11 1 11 0 106.200 0.119 0.010 0.002 0.586 F83 C8 #10 F82 11 1 11 0 106.200 0.119 0.003 0.000 0.586 C4 C9 #14 H91 1 1 5 0 110.711 0.162 0.021 0.002 0.227 H91 C9 #14 C4 5 1 1 0 110.711 0.162 0.004 0.000 0.070 C4 C9 #14 H92 1 1 5 0 111.303 0.754 0.021 0.009 0.227 H92 C9 #14 C4 5 1 1 0 111.303 0.754 0.003 0.000 0.070 C4 C9 #14 H93 1 1 5 0 113.000 2.451 0.021 0.030 0.227 H93 C9 #14 C4 5 1 1 0 113.000 2.451 -0.002 -0.001 0.070 H91 C9 #14 H92 5 1 5 0 107.144 -1.692 0.004 -0.002 0.115 H92 C9 #14 H91 5 1 5 0 107.144 -1.692 0.003 -0.001 0.115 H91 C9 #14 H93 5 1 5 0 107.119 -1.717 0.004 -0.002 0.115 H93 C9 #14 H91 5 1 5 0 107.119 -1.717 -0.002 0.001 0.115 H92 C9 #14 H93 5 1 5 0 107.278 -1.558 0.003 -0.001 0.115 H93 C9 #14 H92 5 1 5 0 107.278 -1.558 -0.002 0.001 0.115 C4 C10 #15 H101 1 1 5 0 112.452 1.903 0.017 0.018 0.227 H101 C10 #15 C4 5 1 1 0 112.452 1.903 -0.001 0.000 0.070 C4 C10 #15 H102 1 1 5 0 110.925 0.376 0.017 0.004 0.227 H102 C10 #15 C4 5 1 1 0 110.925 0.376 0.004 0.000 0.070 C4 C10 #15 H103 1 1 5 0 111.130 0.581 0.017 0.006 0.227 H103 C10 #15 C4 5 1 1 0 111.130 0.581 0.003 0.000 0.070 H101 C10 #15 H102 5 1 5 0 106.927 -1.909 -0.001 0.000 0.115 H102 C10 #15 H101 5 1 5 0 106.927 -1.909 0.004 -0.002 0.115 H101 C10 #15 H103 5 1 5 0 107.775 -1.061 -0.001 0.000 0.115 H103 C10 #15 H101 5 1 5 0 107.775 -1.061 0.003 -0.001 0.115 H102 C10 #15 H103 5 1 5 0 107.388 -1.448 0.004 -0.001 0.115 H103 C10 #15 H102 5 1 5 0 107.388 -1.448 0.003 -0.001 0.115 C5 N11 #16 C12 57 55 1 0 125.825 5.219 0.036 0.098 0.211 C12 N11 #16 C5 1 55 57 0 125.825 5.219 0.013 0.029 0.166 C5 N11 #16 C13 57 55 1 0 119.371 -1.235 0.036 -0.023 0.211 C13 N11 #16 C5 1 55 57 0 119.371 -1.235 0.026 -0.013 0.166 C12 N11 #16 C13 1 55 1 0 114.801 -5.145 0.013 -0.051 0.300 C13 N11 #16 C12 1 55 1 0 114.801 -5.145 0.026 -0.099 0.300 N11 C12 #17 H121 55 1 5 0 111.767 3.260 0.013 0.043 0.397 H121 C12 #17 N11 5 1 55 0 111.767 3.260 -0.006 -0.001 0.030 N11 C12 #17 H122 55 1 5 0 109.149 0.642 0.013 0.008 0.397 H122 C12 #17 N11 5 1 55 0 109.149 0.642 0.000 0.000 0.030 N11 C12 #17 H123 55 1 5 0 110.042 1.535 0.013 0.020 0.397 H123 C12 #17 N11 5 1 55 0 110.042 1.535 0.002 0.000 0.030 H121 C12 #17 H122 5 1 5 0 110.373 1.537 -0.006 -0.003 0.115 H122 C12 #17 H121 5 1 5 0 110.373 1.537 0.000 0.000 0.115 H121 C12 #17 H123 5 1 5 0 106.724 -2.112 -0.006 0.004 0.115 H123 C12 #17 H121 5 1 5 0 106.724 -2.112 0.002 -0.001 0.115 H122 C12 #17 H123 5 1 5 0 108.723 -0.113 0.000 0.000 0.115 H123 C12 #17 H122 5 1 5 0 108.723 -0.113 0.002 0.000 0.115 N11 C13 #18 H131 55 1 5 0 109.722 1.215 0.026 0.031 0.397 H131 C13 #18 N11 5 1 55 0 109.722 1.215 0.003 0.000 0.030 N11 C13 #18 H132 55 1 5 0 109.916 1.409 0.026 0.036 0.397 H132 C13 #18 N11 5 1 55 0 109.916 1.409 -0.002 0.000 0.030 N11 C13 #18 H133 55 1 5 0 110.555 2.048 0.026 0.052 0.397 H133 C13 #18 N11 5 1 55 0 110.555 2.048 0.000 0.000 0.030 H131 C13 #18 H132 5 1 5 0 108.009 -0.827 0.003 -0.001 0.115 H132 C13 #18 H131 5 1 5 0 108.009 -0.827 -0.002 0.000 0.115 H131 C13 #18 H133 5 1 5 0 106.297 -2.539 0.003 -0.002 0.115 H133 C13 #18 H131 5 1 5 0 106.297 -2.539 0.000 0.000 0.115 H132 C13 #18 H133 5 1 5 0 112.230 3.394 -0.002 -0.002 0.115 H133 C13 #18 H132 5 1 5 0 112.230 3.394 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3453 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 N6 #7 3 55 57 9 5.033 0.011 0.020 C2 N1 N6 C5 #6 3 55 9 57 -5.363 0.013 0.020 C5 N1 N6 C2 #2 57 55 9 3 5.967 0.016 0.020 N1 C2 O2 N3 #4 55 3 7 10 -3.307 0.027 0.113 N1 C2 N3 O2 #3 55 3 10 7 2.777 0.019 0.113 O2 C2 N3 N1 #1 7 3 10 55 -3.416 0.029 0.113 C2 N3 C4 H3 #19 3 10 1 28 -8.363 0.023 0.015 C2 N3 H3 C4 #5 3 10 28 1 8.791 0.025 0.015 C4 N3 H3 C2 #2 1 10 28 3 -9.527 0.030 0.015 N1 C5 C4 N11 #16 55 57 1 55 -1.005 0.002 0.080 N1 C5 N11 C4 #5 55 57 55 1 1.215 0.003 0.080 C4 C5 N11 N1 #1 1 57 55 55 -1.161 0.002 0.080 N6 C7 O7 C8 #10 9 3 35 1 -2.454 0.017 0.130 N6 C7 C8 O7 #9 9 3 1 35 2.088 0.012 0.130 O7 C7 C8 N6 #7 35 3 1 9 -2.230 0.014 0.130 C5 N11 C12 C13 #18 57 55 1 1 0.579 0.000 0.020 C5 N11 C13 C12 #17 57 55 1 1 -0.538 0.000 0.020 C12 N11 C13 C5 #6 1 55 1 57 0.517 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2436 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 55 3 10 1 5 7.116 0.092 0.000 6.000 0.000 N1 C2 #2 N3 #4 H3 55 3 10 28 0 177.517 0.011 0.000 6.000 0.000 N1 C5 #6 C4 #5 N3 55 57 1 10 5 9.544 0.000 0.000 0.000 0.000 N1 C5 #6 C4 #5 C9 55 57 1 1 0 -104.886 0.000 0.000 0.000 0.000 N1 C5 #6 C4 #5 C10 55 57 1 1 0 124.991 0.000 0.000 0.000 0.000 N1 C5 #6 N11 #16 C12 55 57 55 1 0 176.236 0.051 -0.428 12.044 0.000 N1 C5 #6 N11 #16 C13 55 57 55 1 0 -3.101 -0.392 -0.428 12.044 0.000 N1 N6 #7 C7 #8 O7 55 9 3 35 0 2.637 0.034 0.000 16.000 0.000 N1 N6 #7 C7 #8 C8 55 9 3 1 0 179.988 0.000 0.000 16.000 0.000 C2 N1 #1 C5 #6 C4 3 55 57 1 5 -6.230 0.057 0.000 4.800 0.000 C2 N1 #1 C5 #6 N11 3 55 57 55 0 172.495 0.171 0.000 10.000 0.000 C2 N1 #1 N6 #7 C7 3 55 9 3 0 95.792 4.751 0.000 4.800 0.000 C2 N3 #4 C4 #5 C5 3 10 1 57 5 -10.238 0.000 0.000 0.000 0.000 C2 N3 #4 C4 #5 C9 3 10 1 1 0 107.767 0.954 -0.884 0.578 0.818 C2 N3 #4 C4 #5 C10 3 10 1 1 0 -129.687 0.949 -0.884 0.578 0.818 O2 C2 #2 N1 #1 C5 7 3 55 57 0 -176.735 0.016 0.000 4.800 0.000 O2 C2 #2 N1 #1 N6 7 3 55 9 0 9.044 0.119 0.000 4.800 0.000 O2 C2 #2 N3 #4 C4 7 3 10 1 0 -176.430 0.024 -0.491 6.218 0.000 O2 C2 #2 N3 #4 H3 7 3 10 28 0 -6.029 0.886 1.168 4.857 -0.341 N3 C2 #2 N1 #1 C5 10 3 55 57 0 -0.167 0.000 0.000 4.800 0.000 N3 C2 #2 N1 #1 N6 10 3 55 9 0 -174.388 0.046 0.000 4.800 0.000 N3 C4 #5 C5 #6 N11 10 1 57 55 0 -169.237 0.000 0.000 0.000 0.000 N3 C4 #5 C9 #14 H91 10 1 1 5 0 58.114 0.001 0.000 0.000 0.418 N3 C4 #5 C9 #14 H92 10 1 1 5 0 -60.943 0.000 0.000 0.000 0.418 N3 C4 #5 C9 #14 H93 10 1 1 5 0 178.270 0.001 0.000 0.000 0.418 N3 C4 #5 C10 #15 H101 10 1 1 5 0 -173.375 0.012 0.000 0.000 0.418 N3 C4 #5 C10 #15 H102 10 1 1 5 0 -53.686 0.011 0.000 0.000 0.418 N3 C4 #5 C10 #15 H103 10 1 1 5 0 65.706 0.009 0.000 0.000 0.418 C4 C5 #6 N1 #1 N6 1 57 55 9 0 167.339 0.480 0.000 10.000 0.000 C4 C5 #6 N11 #16 C12 1 57 55 1 0 -5.236 0.083 0.000 10.000 0.000 C4 C5 #6 N11 #16 C13 1 57 55 1 0 175.428 0.064 0.000 10.000 0.000 C5 N1 #1 N6 #7 C7 57 55 9 3 0 -77.355 4.570 0.000 4.800 0.000 C5 C4 #5 N3 #4 H3 57 1 10 28 0 -179.835 0.000 0.000 0.000 0.300 C5 C4 #5 C9 #14 H91 57 1 1 5 0 167.874 0.029 0.000 0.000 0.300 C5 C4 #5 C9 #14 H92 57 1 1 5 0 48.817 0.025 0.000 0.000 0.300 C5 C4 #5 C9 #14 H93 57 1 1 5 0 -71.969 0.029 0.000 0.000 0.300 C5 C4 #5 C10 #15 H101 57 1 1 5 0 76.016 0.050 0.000 0.000 0.300 C5 C4 #5 C10 #15 H102 57 1 1 5 0 -164.295 0.048 0.000 0.000 0.300 C5 C4 #5 C10 #15 H103 57 1 1 5 0 -44.904 0.044 0.000 0.000 0.300 C5 N11 #16 C12 #17 H121 57 55 1 5 0 -33.661 -0.055 0.000 -0.058 -0.092 C5 N11 #16 C12 #17 H122 57 55 1 5 0 88.714 -0.101 0.000 -0.058 -0.092 C5 N11 #16 C12 #17 H123 57 55 1 5 0 -152.052 -0.054 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H131 57 55 1 5 0 -160.821 -0.028 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H132 57 55 1 5 0 80.546 -0.081 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H133 57 55 1 5 0 -43.898 -0.043 0.000 -0.058 -0.092 N6 N1 #1 C5 #6 N11 9 55 57 55 0 -13.936 0.580 0.000 10.000 0.000 N6 C7 #8 C8 #10 F81 9 3 1 11 0 45.212 0.244 0.000 0.400 0.300 N6 C7 #8 C8 #10 F82 9 3 1 11 0 -72.536 0.395 0.000 0.400 0.300 N6 C7 #8 C8 #10 F83 9 3 1 11 0 167.116 0.053 0.000 0.400 0.300 O7 C7 #8 C8 #10 F81 35 3 1 11 0 -137.196 0.428 0.000 0.400 0.300 O7 C7 #8 C8 #10 F82 35 3 1 11 0 105.056 0.629 0.000 0.400 0.300 O7 C7 #8 C8 #10 F83 35 3 1 11 0 -15.292 0.282 0.000 0.400 0.300 C9 C4 #5 N3 #4 H3 1 1 10 28 0 -61.830 0.239 0.750 -0.404 0.369 C9 C4 #5 C5 #6 N11 1 1 57 55 0 76.332 0.000 0.000 0.000 0.000 C9 C4 #5 C10 #15 H101 1 1 1 5 0 -53.963 0.102 0.639 -0.630 0.264 C9 C4 #5 C10 #15 H102 1 1 1 5 0 65.726 -0.067 0.639 -0.630 0.264 C9 C4 #5 C10 #15 H103 1 1 1 5 0 -174.882 0.001 0.639 -0.630 0.264 C10 C4 #5 N3 #4 H3 1 1 10 28 0 60.716 0.251 0.750 -0.404 0.369 C10 C4 #5 C5 #6 N11 1 1 57 55 0 -53.791 0.000 0.000 0.000 0.000 C10 C4 #5 C9 #14 H91 1 1 1 5 0 -61.582 -0.015 0.639 -0.630 0.264 C10 C4 #5 C9 #14 H92 1 1 1 5 0 179.361 0.000 0.639 -0.630 0.264 C10 C4 #5 C9 #14 H93 1 1 1 5 0 58.575 0.028 0.639 -0.630 0.264 C12 N11 #16 C13 #18 H131 1 55 1 5 0 19.772 0.000 0.000 0.000 0.000 C12 N11 #16 C13 #18 H132 1 55 1 5 0 -98.861 0.000 0.000 0.000 0.000 C12 N11 #16 C13 #18 H133 1 55 1 5 0 136.695 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H121 1 55 1 5 0 145.701 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H122 1 55 1 5 0 -91.923 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H123 1 55 1 5 0 27.311 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 16.0135 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.627 21.744 56.523 -34.779 12.743 11.140 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 O2 #3 3.527 -0.055 0.143 -0.198 -16.077 3.747 0.067 C5 #6 O2 #3 3.456 -0.048 0.169 -0.217 -24.451 3.717 0.067 N6 #7 O2 #3 2.855 0.629 1.341 -0.712 13.684 3.655 0.072 N6 #7 N3 #4 3.557 -0.049 0.189 -0.237 14.114 3.841 0.072 N6 #7 C4 #5 3.715 -0.065 0.115 -0.180 -7.504 3.867 0.069 C7 #8 C2 #2 3.175 0.431 1.023 -0.592 19.521 3.984 0.068 C7 #8 O2 #3 3.516 -0.048 0.161 -0.209 -13.268 3.776 0.066 C7 #8 N3 #4 4.185 -0.062 0.032 -0.094 -14.313 3.938 0.070 C7 #8 C4 #5 4.231 -0.059 0.029 -0.088 7.856 3.961 0.068 C7 #8 C5 #6 3.081 0.580 1.245 -0.665 12.009 3.938 0.068 O7 #9 N1 #1 2.620 5.123 7.310 -2.186 32.562 4.049 0.066 O7 #9 C2 #2 3.365 0.341 0.897 -0.555 -84.654 4.159 0.070 O7 #9 O2 #3 3.863 -0.060 0.095 -0.155 41.648 3.994 0.062 O7 #9 N3 #4 4.083 -0.071 0.080 -0.151 50.507 4.122 0.071 O7 #9 C4 #5 3.973 -0.065 0.117 -0.182 -28.790 4.141 0.069 O7 #9 C5 #6 3.095 1.055 1.934 -0.879 -54.887 4.122 0.069 C8 #10 N1 #1 3.690 -0.065 0.105 -0.171 -29.180 3.819 0.068 C8 #10 C2 #2 4.563 -0.043 0.011 -0.053 78.668 3.961 0.068 F81 #11 N6 #7 2.761 0.426 0.965 -0.538 8.434 3.494 0.058 F81 #11 O7 #9 3.497 -0.012 0.168 -0.179 20.558 3.883 0.045 F82 #12 N6 #7 2.952 0.109 0.459 -0.350 7.898 3.494 0.058 F82 #12 O7 #9 3.283 0.083 0.353 -0.270 21.877 3.883 0.045 F83 #13 N6 #7 3.601 -0.056 0.040 -0.096 6.493 3.494 0.058 F83 #13 O7 #9 2.802 1.138 1.884 -0.746 25.563 3.883 0.045 C9 #14 N1 #1 3.309 0.052 0.399 -0.347 0.000 3.819 0.068 C9 #14 C2 #2 3.291 0.192 0.645 -0.452 0.000 3.961 0.068 C9 #14 O7 #9 3.955 -0.063 0.124 -0.187 0.000 4.141 0.069 C10 #15 N1 #1 3.487 -0.034 0.213 -0.247 0.000 3.819 0.068 C10 #15 C2 #2 3.472 0.026 0.346 -0.320 0.000 3.961 0.068 N11 #16 C2 #2 3.610 -0.054 0.150 -0.205 -57.338 3.846 0.068 N11 #16 N3 #4 3.599 -0.062 0.137 -0.200 41.529 3.791 0.071 N11 #16 N6 #7 3.074 0.251 0.761 -0.510 18.603 3.736 0.072 N11 #16 C7 #8 3.517 -0.035 0.207 -0.242 -19.395 3.846 0.068 N11 #16 O7 #9 3.557 0.021 0.329 -0.308 66.053 4.049 0.066 N11 #16 C9 #14 3.288 0.068 0.429 -0.361 0.000 3.819 0.068 N11 #16 C10 #15 3.134 0.252 0.745 -0.493 0.000 3.819 0.068 C12 #17 N1 #1 3.781 -0.068 0.077 -0.146 -12.900 3.819 0.068 C12 #17 N3 #4 4.426 -0.048 0.014 -0.062 -26.515 3.914 0.070 C12 #17 C4 #5 3.080 0.581 1.247 -0.667 15.776 3.938 0.068 C12 #17 O7 #9 4.664 -0.049 0.015 -0.064 -29.691 4.141 0.069 C12 #17 C9 #14 3.462 0.020 0.334 -0.314 0.000 3.938 0.068 C12 #17 C10 #15 3.187 0.327 0.863 -0.535 0.000 3.938 0.068 C13 #18 N1 #1 2.917 0.830 1.613 -0.782 -16.659 3.819 0.068 C13 #18 C2 #2 4.314 -0.055 0.022 -0.077 37.661 3.961 0.068 C13 #18 C4 #5 3.896 -0.068 0.078 -0.145 12.517 3.938 0.068 C13 #18 N6 #7 2.856 1.317 2.303 -0.986 -15.664 3.867 0.069 C13 #18 C7 #8 3.247 0.256 0.749 -0.493 12.325 3.961 0.068 C13 #18 O7 #9 3.639 0.021 0.343 -0.322 -37.935 4.141 0.069 C13 #18 C8 #10 4.055 -0.065 0.047 -0.112 42.807 3.938 0.068 C13 #18 F82 #12 3.617 -0.052 0.049 -0.101 -15.071 3.604 0.052 C13 #18 C10 #15 4.501 -0.045 0.012 -0.056 0.000 3.938 0.068 H3 #19 N1 #1 3.172 -0.036 0.032 -0.068 -11.596 3.146 0.036 H3 #19 C5 #6 3.283 -0.033 0.030 -0.063 16.694 3.252 0.033 H3 #19 C9 #14 2.829 0.029 0.201 -0.172 0.000 3.276 0.033 H3 #19 C10 #15 2.829 0.029 0.201 -0.172 0.000 3.276 0.033 H91 #20 C2 #2 3.755 -0.026 0.018 -0.044 0.000 3.633 0.027 H91 #20 N3 #4 2.654 0.507 0.907 -0.400 0.000 3.563 0.030 H91 #20 C5 #6 3.488 -0.028 0.038 -0.066 0.000 3.563 0.029 H91 #20 C10 #15 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H91 #20 H3 #19 2.666 -0.019 0.038 -0.057 0.000 2.792 0.021 H92 #21 N1 #1 3.173 -0.024 0.081 -0.105 0.000 3.409 0.033 H92 #21 C2 #2 3.185 0.011 0.140 -0.129 0.000 3.633 0.027 H92 #21 N3 #4 2.685 0.435 0.807 -0.372 0.000 3.563 0.030 H92 #21 C5 #6 2.733 0.329 0.650 -0.321 0.000 3.563 0.029 H92 #21 O7 #9 3.146 0.115 0.309 -0.193 0.000 3.879 0.025 H92 #21 C10 #15 3.499 -0.027 0.040 -0.068 0.000 3.599 0.028 H92 #21 N11 #16 3.525 -0.031 0.021 -0.053 0.000 3.409 0.033 H93 #22 N3 #4 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030 H93 #22 C5 #6 2.933 0.100 0.304 -0.204 0.000 3.563 0.029 H93 #22 C10 #15 2.830 0.221 0.488 -0.267 0.000 3.599 0.028 H93 #22 N11 #16 3.225 -0.028 0.066 -0.094 0.000 3.409 0.033 H93 #22 C12 #17 2.957 0.101 0.303 -0.201 0.000 3.599 0.028 H101 #23 N3 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030 H101 #23 C5 #6 2.974 0.073 0.259 -0.186 0.000 3.563 0.029 H101 #23 C9 #14 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H101 #23 N11 #16 3.103 -0.015 0.106 -0.121 0.000 3.409 0.033 H101 #23 C12 #17 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H101 #23 H91 #20 3.134 -0.020 0.011 -0.030 0.000 2.970 0.022 H101 #23 H93 #22 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H102 #24 C2 #2 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 H102 #24 N3 #4 2.628 0.572 0.998 -0.426 0.000 3.563 0.030 H102 #24 C5 #6 3.492 -0.028 0.037 -0.066 0.000 3.563 0.029 H102 #24 C9 #14 2.856 0.191 0.442 -0.252 0.000 3.599 0.028 H102 #24 H3 #19 2.632 -0.018 0.044 -0.062 0.000 2.792 0.021 H102 #24 H91 #20 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H103 #25 N1 #1 3.472 -0.032 0.026 -0.058 0.000 3.409 0.033 H103 #25 C2 #2 3.519 -0.026 0.041 -0.068 0.000 3.633 0.027 H103 #25 N3 #4 2.726 0.352 0.689 -0.337 0.000 3.563 0.030 H103 #25 C5 #6 2.723 0.348 0.676 -0.329 0.000 3.563 0.029 H103 #25 C9 #14 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H103 #25 N11 #16 3.218 -0.028 0.068 -0.096 0.000 3.409 0.033 H103 #25 C12 #17 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H121 #26 C4 #5 2.819 0.236 0.509 -0.274 0.000 3.599 0.028 H121 #26 C5 #6 2.733 0.329 0.650 -0.321 0.000 3.563 0.029 H121 #26 C9 #14 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H121 #26 C10 #15 2.975 0.089 0.283 -0.194 0.000 3.599 0.028 H121 #26 C13 #18 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H121 #26 H93 #22 2.031 0.977 1.479 -0.501 0.000 2.970 0.022 H121 #26 H101 #23 2.331 0.176 0.384 -0.208 0.000 2.970 0.022 H122 #27 C4 #5 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H122 #27 C5 #6 3.013 0.052 0.223 -0.171 0.000 3.563 0.029 H122 #27 C10 #15 3.016 0.065 0.242 -0.177 0.000 3.599 0.028 H122 #27 C13 #18 2.991 0.079 0.265 -0.187 0.000 3.599 0.028 H122 #27 H101 #23 2.355 0.149 0.343 -0.194 0.000 2.970 0.022 H122 #27 H103 #25 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H123 #28 C5 #6 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029 H123 #28 C13 #18 2.544 0.890 1.418 -0.527 0.000 3.599 0.028 H131 #29 C5 #6 3.328 -0.022 0.068 -0.090 0.000 3.563 0.029 H131 #29 C12 #17 2.515 1.009 1.576 -0.567 0.000 3.599 0.028 H131 #29 H122 #27 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022 H131 #29 H123 #28 2.250 0.293 0.553 -0.260 0.000 2.970 0.022 H132 #30 N1 #1 3.158 -0.022 0.086 -0.108 0.000 3.409 0.033 H132 #30 C5 #6 2.894 0.130 0.352 -0.222 0.000 3.563 0.029 H132 #30 N6 #7 2.795 0.180 0.443 -0.263 0.000 3.489 0.031 H132 #30 C7 #8 2.729 0.419 0.770 -0.350 0.000 3.633 0.027 H132 #30 O7 #9 3.016 0.232 0.485 -0.253 0.000 3.879 0.025 H132 #30 C8 #10 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H132 #30 F82 #12 2.874 -0.038 0.063 -0.101 0.000 2.981 0.040 H132 #30 C12 #17 3.055 0.046 0.209 -0.163 0.000 3.599 0.028 H132 #30 H123 #28 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022 H133 #31 N1 #1 2.732 0.189 0.466 -0.276 0.000 3.409 0.033 H133 #31 C5 #6 2.662 0.470 0.850 -0.379 0.000 3.563 0.029 H133 #31 N6 #7 2.450 1.066 1.678 -0.612 0.000 3.489 0.031 H133 #31 C7 #8 3.190 0.009 0.137 -0.128 0.000 3.633 0.027 H133 #31 O7 #9 3.913 -0.025 0.022 -0.047 0.000 3.879 0.025 H133 #31 C8 #10 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028 H133 #31 C12 #17 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DESWUT : 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 9909908401 MOL halgren O E = 41.2309 G = 6.85E-07 MMFF94S New Structure Name/Conformational Index: DESWUT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7 O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28 H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5 H112 #17 5 H113 #18 5 H2 #19 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC H112 #17 HC H113 #18 HC H2 #19 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141 C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400 H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000 H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.23092 Bond Stretching 1.15572 Angle Bending 5.32695 Out-of-Plane Bending 0.00013 Stretch-Bend -0.02114 Bond Torsion Rotatable Bonds -2.81706 Ring Bonds 0.00000 Total Torsion -2.81706 Nonbonded vdW Repulsion 17.88285 vdW Attraction -11.46998 Net vdW 6.41287 Electrostatic 31.17346 RMS gradient = 2.78E-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 44 63 0 1.709 1.717 -0.008 0.019 3.589 S1 #1 C5 #5 44 63 0 1.717 1.717 0.000 0.000 3.589 C2 #2 N3 #3 63 66 0 1.312 1.313 -0.001 0.001 8.326 C2 #2 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531 N3 #3 C4 #4 66 64 0 1.402 1.369 0.033 0.333 4.456 C4 #4 C5 #5 64 63 0 1.392 1.377 0.015 0.117 7.118 C4 #4 C7 #7 64 3 1 1.467 1.431 0.036 0.459 5.288 C5 #5 N6 #6 63 40 0 1.349 1.348 0.001 0.001 6.733 N6 #6 H61 #12 40 28 0 1.021 1.018 0.003 0.003 6.576 N6 #6 H62 #13 40 28 0 1.014 1.018 -0.004 0.007 6.576 C7 #7 O8 #8 3 7 0 1.229 1.222 0.007 0.043 12.950 C7 #7 O9 #9 3 6 0 1.367 1.355 0.012 0.063 5.801 O9 #9 C10 #10 6 1 0 1.433 1.418 0.015 0.077 5.047 C10 #10 C11 #11 1 1 0 1.517 1.508 0.009 0.025 4.258 C10 #10 H101 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H102 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #11 H111 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H112 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H113 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1557 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 89.888 88.495 1.393 0.083 1.962 S1 C2 #2 N3 44 63 66 0 116.270 114.516 1.754 0.057 0.854 S1 C2 #2 H2 44 63 5 0 121.540 126.141 -4.601 0.188 0.393 N3 C2 #2 H2 66 63 5 0 122.190 125.134 -2.944 0.125 0.643 C2 N3 #3 C4 63 66 64 0 109.709 103.779 5.930 0.891 1.206 N3 C4 #4 C5 66 64 63 0 114.387 111.621 2.766 0.171 1.038 N3 C4 #4 C7 66 64 3 1 121.640 121.821 -0.181 0.001 0.949 C5 C4 #4 C7 63 64 3 1 123.973 124.890 -0.917 0.015 0.828 S1 C5 #5 C4 44 63 64 0 109.746 108.480 1.266 0.030 0.853 S1 C5 #5 N6 44 63 40 0 120.746 125.881 -5.135 0.565 0.943 C4 C5 #5 N6 64 63 40 0 129.508 130.865 -1.357 0.034 0.845 C5 N6 #6 H61 63 40 28 0 121.422 116.188 5.234 0.388 0.670 C5 N6 #6 H62 63 40 28 0 122.356 116.188 6.168 0.535 0.670 H61 N6 #6 H62 28 40 28 0 116.222 109.160 7.062 0.582 0.560 C4 C7 #7 O8 64 3 7 1 123.737 124.133 -0.396 0.004 1.071 C4 C7 #7 O9 64 3 6 1 112.393 111.993 0.400 0.004 1.267 O8 C7 #7 O9 7 3 6 0 123.870 124.425 -0.555 0.008 1.155 C7 O9 #9 C10 3 6 1 0 116.197 108.055 8.142 1.265 0.923 O9 C10 #10 C11 6 1 1 0 110.222 108.133 2.089 0.093 0.992 O9 C10 #10 H101 6 1 5 0 106.992 108.577 -1.585 0.043 0.781 O9 C10 #10 H102 6 1 5 0 111.387 108.577 2.810 0.133 0.781 C11 C10 #10 H101 1 1 5 0 109.579 110.549 -0.970 0.013 0.636 C11 C10 #10 H102 1 1 5 0 111.503 110.549 0.954 0.013 0.636 H101 C10 #10 H102 5 1 5 0 106.991 108.836 -1.845 0.039 0.516 C10 C11 #11 H111 1 1 5 0 110.552 110.549 0.003 0.000 0.636 C10 C11 #11 H112 1 1 5 0 111.065 110.549 0.516 0.004 0.636 C10 C11 #11 H113 1 1 5 0 110.771 110.549 0.222 0.001 0.636 H111 C11 #11 H112 5 1 5 0 106.898 108.836 -1.938 0.043 0.516 H111 C11 #11 H113 5 1 5 0 108.828 108.836 -0.008 0.000 0.516 H112 C11 #11 H113 5 1 5 0 108.611 108.836 -0.225 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 5.3269 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 89.888 1.393 -0.008 -0.018 0.591 C5 S1 #1 C2 63 44 63 0 89.888 1.393 0.000 0.000 0.591 S1 C2 #2 N3 44 63 66 0 116.270 1.754 -0.008 -0.020 0.542 N3 C2 #2 S1 66 63 44 0 116.270 1.754 -0.001 -0.002 0.365 S1 C2 #2 H2 44 63 5 0 121.540 -4.601 -0.008 0.044 0.446 H2 C2 #2 S1 5 63 44 0 121.540 -4.601 0.002 0.000 -0.015 N3 C2 #2 H2 66 63 5 0 122.190 -2.944 -0.001 0.003 0.464 H2 C2 #2 N3 5 63 66 0 122.190 -2.944 0.002 -0.002 0.110 C2 N3 #3 C4 63 66 64 0 109.709 5.930 -0.001 -0.003 0.213 C4 N3 #3 C2 64 66 63 0 109.709 5.930 0.033 -0.086 -0.173 N3 C4 #4 C5 66 64 63 0 114.387 2.766 0.033 0.018 0.078 C5 C4 #4 N3 63 64 66 0 114.387 2.766 0.015 0.018 0.171 N3 C4 #4 C7 66 64 3 1 121.640 -0.181 0.033 -0.005 0.300 C7 C4 #4 N3 3 64 66 1 121.640 -0.181 0.036 -0.005 0.300 C5 C4 #4 C7 63 64 3 1 123.973 -0.917 0.015 -0.011 0.300 C7 C4 #4 C5 3 64 63 1 123.973 -0.917 0.036 -0.025 0.300 S1 C5 #5 C4 44 63 64 0 109.746 1.266 0.000 0.000 0.581 C4 C5 #5 S1 64 63 44 0 109.746 1.266 0.015 0.021 0.426 S1 C5 #5 N6 44 63 40 0 120.746 -5.135 0.000 0.000 0.500 N6 C5 #5 S1 40 63 44 0 120.746 -5.135 0.001 -0.005 0.300 C4 C5 #5 N6 64 63 40 0 129.508 -1.357 0.015 -0.016 0.300 N6 C5 #5 C4 40 63 64 0 129.508 -1.357 0.001 -0.001 0.300 C5 N6 #6 H61 63 40 28 0 121.422 5.234 0.001 0.005 0.300 H61 N6 #6 C5 28 40 63 0 121.422 5.234 0.003 0.003 0.100 C5 N6 #6 H62 63 40 28 0 122.356 6.168 0.001 0.006 0.300 H62 N6 #6 C5 28 40 63 0 122.356 6.168 -0.004 -0.006 0.100 H61 N6 #6 H62 28 40 28 0 116.222 7.062 0.003 0.004 0.094 H62 N6 #6 H61 28 40 28 0 116.222 7.062 -0.004 -0.006 0.094 C4 C7 #7 O8 64 3 7 2 123.737 -0.396 0.036 -0.011 0.300 O8 C7 #7 C4 7 3 64 2 123.737 -0.396 0.007 -0.002 0.300 C4 C7 #7 O9 64 3 6 2 112.393 0.400 0.036 0.011 0.300 O9 C7 #7 C4 6 3 64 2 112.393 0.400 0.012 0.004 0.300 O8 C7 #7 O9 7 3 6 0 123.870 -0.555 0.007 -0.006 0.578 O9 C7 #7 O8 6 3 7 0 123.870 -0.555 0.012 -0.009 0.494 C7 O9 #9 C10 3 6 1 0 116.197 8.142 0.012 0.064 0.252 C10 O9 #9 C7 1 6 3 0 116.197 8.142 0.015 -0.046 -0.153 O9 C10 #10 C11 6 1 1 0 110.222 2.089 0.015 0.032 0.417 C11 C10 #10 O9 1 1 6 0 110.222 2.089 0.009 0.008 0.173 O9 C10 #10 H101 6 1 5 0 106.992 -1.585 0.015 -0.026 0.436 H101 C10 #10 O9 5 1 6 0 106.992 -1.585 0.002 0.000 0.013 O9 C10 #10 H102 6 1 5 0 111.387 2.810 0.015 0.046 0.436 H102 C10 #10 O9 5 1 6 0 111.387 2.810 0.003 0.000 0.013 C11 C10 #10 H101 1 1 5 0 109.579 -0.970 0.009 -0.005 0.227 H101 C10 #10 C11 5 1 1 0 109.579 -0.970 0.002 0.000 0.070 C11 C10 #10 H102 1 1 5 0 111.503 0.954 0.009 0.005 0.227 H102 C10 #10 C11 5 1 1 0 111.503 0.954 0.003 0.001 0.070 H101 C10 #10 H102 5 1 5 0 106.991 -1.845 0.002 -0.001 0.115 H102 C10 #10 H101 5 1 5 0 106.991 -1.845 0.003 -0.002 0.115 C10 C11 #11 H111 1 1 5 0 110.552 0.003 0.009 0.000 0.227 H111 C11 #11 C10 5 1 1 0 110.552 0.003 0.002 0.000 0.070 C10 C11 #11 H112 1 1 5 0 111.065 0.516 0.009 0.003 0.227 H112 C11 #11 C10 5 1 1 0 111.065 0.516 0.002 0.000 0.070 C10 C11 #11 H113 1 1 5 0 110.771 0.222 0.009 0.001 0.227 H113 C11 #11 C10 5 1 1 0 110.771 0.222 0.001 0.000 0.070 H111 C11 #11 H112 5 1 5 0 106.898 -1.938 0.002 -0.001 0.115 H112 C11 #11 H111 5 1 5 0 106.898 -1.938 0.002 -0.001 0.115 H111 C11 #11 H113 5 1 5 0 108.828 -0.008 0.002 0.000 0.115 H113 C11 #11 H111 5 1 5 0 108.828 -0.008 0.001 0.000 0.115 H112 C11 #11 H113 5 1 5 0 108.611 -0.225 0.002 0.000 0.115 H113 C11 #11 H112 5 1 5 0 108.611 -0.225 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0211 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 H2 #19 44 63 66 5 0.000 0.000 0.055 S1 C2 H2 N3 #3 44 63 5 66 0.000 0.000 0.055 N3 C2 H2 S1 #1 66 63 5 44 0.000 0.000 0.055 N3 C4 C5 C7 #7 66 64 63 3 0.000 0.000 0.040 N3 C4 C7 C5 #5 66 64 3 63 0.000 0.000 0.040 C5 C4 C7 N3 #3 63 64 3 66 0.000 0.000 0.040 S1 C5 C4 N6 #6 44 63 64 40 0.000 0.000 0.050 S1 C5 N6 C4 #4 44 63 40 64 0.000 0.000 0.050 C4 C5 N6 S1 #1 64 63 40 44 0.000 0.000 0.050 C5 N6 H61 H62 #13 63 40 28 28 0.000 0.000 0.030 C5 N6 H62 H61 #12 63 40 28 28 0.000 0.000 0.030 H61 N6 H62 C5 #5 28 40 28 63 0.000 0.000 0.030 C4 C7 O8 O9 #9 64 3 7 6 -0.128 0.000 0.127 C4 C7 O9 O8 #8 64 3 6 7 0.115 0.000 0.127 O8 C7 O9 C4 #4 7 3 6 64 -0.129 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.004 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 N3 44 63 64 66 0 -0.002 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 C7 44 63 64 3 0 -179.985 0.000 0.000 7.000 0.000 S1 C5 #5 N6 #6 H61 44 63 40 28 0 179.984 0.000 0.000 3.600 0.000 S1 C5 #5 N6 #6 H62 44 63 40 28 0 0.003 0.000 0.000 3.600 0.000 C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.004 0.000 0.000 7.000 0.000 C2 S1 #1 C5 #5 N6 63 44 63 40 0 -179.995 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.001 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C7 63 66 64 3 0 179.982 0.000 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.005 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N6 66 64 63 40 0 179.997 0.000 0.000 7.000 0.000 N3 C4 #4 C7 #7 O8 66 64 3 7 1 -179.984 0.000 0.000 2.500 0.000 N3 C4 #4 C7 #7 O9 66 64 3 6 1 -0.123 0.000 0.000 2.500 0.000 C4 N3 #3 C2 #2 H2 64 66 63 5 0 -180.000 0.000 0.000 7.000 0.000 C4 C5 #5 N6 #6 H61 64 63 40 28 0 -0.015 0.000 0.000 3.600 0.000 C4 C5 #5 N6 #6 H62 64 63 40 28 0 -179.996 0.000 0.000 3.600 0.000 C4 C7 #7 O9 #9 C10 64 3 6 1 2 179.830 0.000 0.000 5.500 0.000 C5 S1 #1 C2 #2 H2 63 44 63 5 0 179.999 0.000 0.000 7.000 0.000 C5 C4 #4 C7 #7 O8 63 64 3 7 1 -0.003 0.000 0.000 2.500 0.000 C5 C4 #4 C7 #7 O9 63 64 3 6 1 179.858 0.000 0.000 2.500 0.000 N6 C5 #5 C4 #4 C7 40 63 64 3 0 0.014 0.000 0.000 7.000 0.000 C7 O9 #9 C10 #10 C11 3 6 1 1 0 86.429 -0.160 -0.547 0.000 0.320 C7 O9 #9 C10 #10 H101 3 6 1 5 0 -154.494 -0.089 0.572 0.000 -0.304 C7 O9 #9 C10 #10 H102 3 6 1 5 0 -37.888 0.421 0.572 0.000 -0.304 O8 C7 #7 O9 #9 C10 7 3 6 1 0 -0.309 -0.253 0.682 7.184 -0.935 O9 C10 #10 C11 #11 H111 6 1 1 5 0 55.933 0.229 -0.654 1.072 0.279 O9 C10 #10 C11 #11 H112 6 1 1 5 0 -62.561 0.368 -0.654 1.072 0.279 O9 C10 #10 C11 #11 H113 6 1 1 5 0 176.651 0.005 -0.654 1.072 0.279 H101 C10 #10 C11 #11 H111 5 1 1 5 0 -61.556 -0.861 0.284 -1.386 0.314 H101 C10 #10 C11 #11 H112 5 1 1 5 0 179.951 0.000 0.284 -1.386 0.314 H101 C10 #10 C11 #11 H113 5 1 1 5 0 59.163 -0.807 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H111 5 1 1 5 0 -179.816 0.000 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H112 5 1 1 5 0 61.690 -0.864 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H113 5 1 1 5 0 -59.098 -0.805 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.8171 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.769 6.413 17.883 -11.470 31.173 -2.817 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N6 #6 C2 #2 3.742 -0.043 0.186 -0.229 -13.244 4.055 0.068 N6 #6 N3 #3 3.658 -0.068 0.102 -0.170 33.565 3.767 0.070 C7 #7 S1 #1 3.977 -0.112 0.256 -0.368 -3.987 4.198 0.129 C7 #7 C2 #2 3.606 0.017 0.323 -0.306 12.523 4.095 0.067 C7 #7 N6 #6 3.075 0.613 1.305 -0.693 -56.776 3.938 0.070 O8 #8 S1 #1 4.601 -0.075 0.021 -0.096 3.256 4.040 0.113 O8 #8 N3 #3 3.638 -0.072 0.056 -0.128 21.761 3.559 0.074 O8 #8 C5 #5 2.931 0.975 1.770 -0.795 -5.906 3.916 0.061 O8 #8 N6 #6 2.916 0.571 1.245 -0.674 56.405 3.717 0.070 O9 #9 S1 #1 4.860 -0.060 0.011 -0.071 2.327 4.057 0.117 O9 #9 C2 #2 4.022 -0.061 0.047 -0.109 -7.999 3.936 0.063 O9 #9 N3 #3 2.724 0.983 1.867 -0.884 21.821 3.590 0.074 O9 #9 C5 #5 3.675 -0.047 0.149 -0.196 -3.565 3.936 0.063 C10 #10 N3 #3 4.156 -0.054 0.021 -0.074 -12.495 3.795 0.067 C10 #10 C4 #4 3.678 -0.020 0.239 -0.260 2.641 4.075 0.067 C10 #10 O8 #8 2.698 1.714 2.827 -1.112 -14.465 3.747 0.067 C11 #11 C4 #4 4.394 -0.056 0.025 -0.081 0.000 4.075 0.067 C11 #11 C7 #7 3.142 0.465 1.074 -0.609 0.000 3.961 0.068 C11 #11 O8 #8 3.264 0.039 0.366 -0.327 0.000 3.747 0.067 H61 #12 C4 #4 2.775 0.132 0.368 -0.236 4.980 3.403 0.031 H61 #12 C7 #7 2.848 0.029 0.200 -0.170 36.937 3.299 0.033 H61 #12 O8 #8 2.297 -0.016 0.041 -0.057 -32.253 2.443 0.019 H62 #13 S1 #1 2.838 -0.030 0.024 -0.054 -2.759 2.793 0.030 H62 #13 C4 #4 3.383 -0.031 0.034 -0.065 4.097 3.403 0.031 H101 #14 C7 #7 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027 H102 #15 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #15 C7 #7 2.551 0.941 1.480 -0.539 0.000 3.633 0.027 H102 #15 O8 #8 2.436 0.641 1.137 -0.496 0.000 3.280 0.036 H111 #16 C7 #7 3.547 -0.027 0.037 -0.064 0.000 3.633 0.027 H111 #16 O9 #9 2.657 0.214 0.517 -0.303 0.000 3.325 0.035 H111 #16 H101 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H111 #16 H102 #15 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H112 #17 C7 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027 H112 #17 O8 #8 2.805 0.047 0.247 -0.200 0.000 3.280 0.036 H112 #17 O9 #9 2.715 0.143 0.407 -0.263 0.000 3.325 0.035 H112 #17 H101 #14 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H112 #17 H102 #15 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H113 #18 O9 #9 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H113 #18 H101 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H113 #18 H102 #15 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H2 #19 C4 #4 3.252 0.029 0.163 -0.134 1.597 3.793 0.025 H2 #19 C5 #5 3.482 -0.014 0.072 -0.086 1.312 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DESYOP : 2-AMINOPROPENENITRILE (AT 97DEG.K) 9909908401 MOL halgren O E = 27.7887 G = 5.40E-07 MMFF94S New Structure Name/Conformational Index: DESYOP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2 C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5 H321 #9 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC H321 #9 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165 C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150 H321 #9 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000 C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000 H321 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.78867 Bond Stretching 0.24597 Angle Bending 4.13192 Out-of-Plane Bending 0.00000 Stretch-Bend -0.11497 Bond Torsion Rotatable Bonds -0.53000 Ring Bonds 0.00000 Total Torsion -0.53000 Nonbonded vdW Repulsion 4.88131 vdW Attraction -2.83535 Net vdW 2.04596 Electrostatic 22.00979 RMS gradient = 2.11E-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 C11 #3 42 4 0 1.161 1.160 0.001 0.001 16.582 N21 #2 C21 #4 40 2 0 1.366 1.370 -0.004 0.007 6.110 N21 #2 H211 #6 40 28 0 1.015 1.018 -0.003 0.005 6.576 N21 #2 H221 #7 40 28 0 1.012 1.018 -0.006 0.018 6.576 C11 #3 C21 #4 4 2 1 1.437 1.415 0.022 0.191 5.657 C21 #4 C31 #5 2 2 0 1.338 1.333 0.005 0.018 9.505 C31 #5 H311 #8 2 5 0 1.084 1.083 0.001 0.001 5.170 C31 #5 H321 #9 2 5 0 1.086 1.083 0.003 0.004 5.170 TOTAL BOND STRAIN ENERGY = 0.2460 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 N21 #2 H211 2 40 28 0 120.091 111.053 9.038 1.287 0.767 C21 N21 #2 H221 2 40 28 0 120.375 111.053 9.322 1.366 0.767 H211 N21 #2 H221 28 40 28 0 119.534 109.160 10.374 1.225 0.560 N11 C11 #3 C21 42 4 2 1 179.166 180.000 -0.834 0.007 0.474 N21 C21 #4 C11 40 2 4 1 115.627 114.355 1.272 0.038 1.083 N21 C21 #4 C31 40 2 2 0 123.908 126.830 -2.922 0.148 0.773 C11 C21 #4 C31 4 2 2 1 120.465 121.053 -0.588 0.007 0.902 C21 C31 #5 H311 2 2 5 0 121.400 121.004 0.396 0.002 0.535 C21 C31 #5 H321 2 2 5 0 121.523 121.004 0.519 0.003 0.535 H311 C31 #5 H321 5 2 5 0 117.077 119.523 -2.446 0.049 0.365 TOTAL ANGLE STRAIN ENERGY = 4.1319 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 N21 #2 H211 2 40 28 0 120.091 9.038 -0.004 -0.031 0.342 H211 N21 #2 C21 28 40 2 0 120.091 9.038 -0.003 -0.011 0.156 C21 N21 #2 H221 2 40 28 0 120.375 9.322 -0.004 -0.032 0.342 H221 N21 #2 C21 28 40 2 0 120.375 9.322 -0.006 -0.023 0.156 H211 N21 #2 H221 28 40 28 0 119.534 10.374 -0.003 -0.008 0.094 H221 N21 #2 H211 28 40 28 0 119.534 10.374 -0.006 -0.015 0.094 N21 C21 #4 C11 40 2 4 1 115.627 1.272 -0.004 -0.004 0.300 C11 C21 #4 N21 4 2 40 1 115.627 1.272 0.022 0.021 0.300 N21 C21 #4 C31 40 2 2 0 123.908 -2.922 -0.004 0.012 0.390 C31 C21 #4 N21 2 2 40 0 123.908 -2.922 0.005 -0.011 0.289 C11 C21 #4 C31 4 2 2 2 120.465 -0.588 0.022 -0.010 0.300 C31 C21 #4 C11 2 2 4 2 120.465 -0.588 0.005 -0.002 0.300 C21 C31 #5 H311 2 2 5 0 121.400 0.396 0.005 0.001 0.207 H311 C31 #5 C21 5 2 2 0 121.400 0.396 0.001 0.000 0.157 C21 C31 #5 H321 2 2 5 0 121.523 0.519 0.005 0.001 0.207 H321 C31 #5 C21 5 2 2 0 121.523 0.519 0.003 0.001 0.157 H311 C31 #5 H321 5 2 5 0 117.077 -2.446 0.001 -0.001 0.140 H321 C31 #5 H311 5 2 5 0 117.077 -2.446 0.003 -0.003 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1150 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C21 N21 H211 H221 #7 2 40 28 28 0.000 0.000 0.030 C21 N21 H221 H211 #6 2 40 28 28 0.000 0.000 0.030 H211 N21 H221 C21 #4 28 40 28 2 0.000 0.000 0.030 N21 C21 C11 C31 #5 40 2 4 2 0.000 0.000 0.020 N21 C21 C31 C11 #3 40 2 2 4 0.000 0.000 0.020 C11 C21 C31 N21 #2 4 2 2 40 0.000 0.000 0.020 C21 C31 H311 H321 #9 2 2 5 5 0.000 0.000 0.006 C21 C31 H321 H311 #8 2 2 5 5 0.000 0.000 0.006 H311 C31 H321 C21 #4 5 2 5 2 0.000 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N21 C21 #4 C31 #5 H311 40 2 2 5 0 0.002 0.000 0.000 12.000 0.000 N21 C21 #4 C31 #5 H321 40 2 2 5 0 -179.997 0.000 0.000 12.000 0.000 C11 C21 #4 N21 #2 H211 4 2 40 28 2 0.004 0.000 0.000 3.600 0.000 C11 C21 #4 N21 #2 H221 4 2 40 28 2 -179.998 0.000 0.000 3.600 0.000 C11 C21 #4 C31 #5 H311 4 2 2 5 0 179.995 0.000 0.000 12.000 0.000 C11 C21 #4 C31 #5 H321 4 2 2 5 0 -0.004 0.000 0.000 12.000 0.000 C31 C21 #4 N21 #2 H211 2 2 40 28 0 179.997 0.000 0.000 3.305 -0.530 C31 C21 #4 N21 #2 H221 2 2 40 28 0 -0.005 -0.530 0.000 3.305 -0.530 TOTAL TORSION STRAIN ENERGY = -0.5300 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.526 2.046 4.881 -2.835 22.010 -0.530 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N21 #2 N11 #1 3.412 0.026 0.365 -0.339 36.065 3.890 0.072 C31 #5 N11 #1 3.479 0.078 0.445 -0.368 11.794 4.055 0.068 H211 #6 C11 #3 2.531 0.509 0.923 -0.414 18.993 3.384 0.032 H211 #6 C31 #5 3.290 -0.030 0.048 -0.078 -8.947 3.403 0.031 H221 #7 C11 #3 3.309 -0.031 0.042 -0.073 14.595 3.384 0.032 H221 #7 C31 #5 2.635 0.314 0.642 -0.329 -11.131 3.403 0.031 H311 #8 N21 #2 2.673 0.461 0.843 -0.382 -12.346 3.563 0.030 H311 #8 C11 #3 3.407 -0.009 0.087 -0.096 5.317 3.763 0.025 H311 #8 H221 #7 2.492 -0.002 0.087 -0.089 7.838 2.792 0.021 H321 #9 N11 #1 3.491 -0.029 0.039 -0.068 -7.837 3.563 0.030 H321 #9 N21 #2 3.371 -0.025 0.060 -0.085 -9.829 3.563 0.030 H321 #9 C11 #3 2.653 0.819 1.298 -0.479 6.800 3.763 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEWHOC : 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB 9909908401 MOL halgren O E = 87.9768 G = 5.58E-07 MMFF94S New Structure Name/Conformational Index: DEWHOC RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 6 PI PAIR ON O OR S 7 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7 O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3 C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24 H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5 H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5 H123 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC H123 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570 O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720 C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150 C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150 C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500 H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.97683 Bond Stretching 3.21917 Angle Bending 20.79837 Out-of-Plane Bending 0.01876 Stretch-Bend 0.81103 Bond Torsion Rotatable Bonds -0.71922 Ring Bonds 1.64852 Total Torsion 0.92930 Nonbonded vdW Repulsion 67.32126 vdW Attraction -33.79023 Net vdW 33.53103 Electrostatic 28.66916 RMS gradient = 3.93E-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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 40 9 0 1.368 1.352 0.016 0.079 4.382 N1 #1 C10 #17 40 37 0 1.402 1.398 0.004 0.007 6.168 N1 #1 C11 #18 40 1 0 1.471 1.446 0.025 0.207 4.922 N2 #2 C2 #9 9 3 0 1.302 1.290 0.012 0.095 10.077 O1 #3 C1 #8 6 3 0 1.344 1.355 -0.011 0.052 5.801 O1 #3 H1 #20 6 24 0 0.988 0.981 0.007 0.028 7.403 O2 #4 C1 #8 7 3 0 1.218 1.222 -0.004 0.013 12.950 O3 #5 C3 #10 7 3 0 1.226 1.222 0.004 0.016 12.950 O4 #6 C6 #13 6 37 0 1.358 1.376 -0.018 0.137 5.614 O4 #6 C7 #14 6 1 0 1.443 1.418 0.025 0.224 5.047 O5 #7 C7 #14 6 1 0 1.444 1.418 0.026 0.227 5.047 O5 #7 C8 #15 6 37 0 1.360 1.376 -0.016 0.103 5.614 C1 #8 C2 #9 3 3 1 1.537 1.489 0.048 0.667 4.418 C2 #9 C3 #10 3 3 1 1.494 1.489 0.005 0.009 4.418 C3 #10 C4 #11 3 37 1 1.460 1.457 0.003 0.003 4.488 C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.321 5.573 C4 #11 C10 #17 37 37 0 1.412 1.374 0.038 0.528 5.573 C5 #12 C6 #13 37 37 0 1.372 1.374 -0.002 0.001 5.573 C5 #12 H5 #21 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #13 C8 #15 37 37 0 1.372 1.374 -0.002 0.002 5.573 C7 #14 H71 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #14 H72 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 C9 #16 37 37 0 1.384 1.374 0.010 0.037 5.573 C9 #16 C10 #17 37 37 0 1.406 1.374 0.032 0.391 5.573 C9 #16 H9 #24 37 5 0 1.083 1.084 -0.001 0.000 5.306 C11 #18 C12 #19 1 1 0 1.521 1.508 0.013 0.052 4.258 C11 #18 H111 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #18 H112 #26 1 5 0 1.098 1.093 0.005 0.008 4.766 C12 #19 H121 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H122 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H123 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.2192 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C10 9 40 37 0 123.202 112.751 10.451 2.744 1.236 N2 N1 #1 C11 9 40 1 0 114.296 113.198 1.098 0.032 1.203 C10 N1 #1 C11 37 40 1 0 122.408 107.349 15.059 3.715 0.835 N1 N2 #2 C2 40 9 3 0 120.981 109.440 11.541 3.664 1.365 C1 O1 #3 H1 3 6 24 0 114.529 111.948 2.581 0.084 0.583 C6 O4 #6 C7 37 6 1 0 100.937 102.846 -1.909 0.087 1.075 C7 O5 #7 C8 1 6 37 0 100.955 102.846 -1.891 0.085 1.075 O1 C1 #8 O2 6 3 7 0 122.930 124.425 -1.495 0.057 1.155 O1 C1 #8 C2 6 3 3 1 114.962 103.030 11.932 2.675 0.935 O2 C1 #8 C2 7 3 3 1 122.108 117.024 5.084 0.502 0.919 N2 C2 #9 C1 9 3 3 1 117.573 115.704 1.869 0.079 1.050 N2 C2 #9 C3 9 3 3 1 120.734 115.704 5.030 0.562 1.050 C1 C2 #9 C3 3 3 3 2 121.693 121.775 -0.082 0.000 0.822 O3 C3 #10 C2 7 3 3 1 118.303 117.024 1.279 0.033 0.919 O3 C3 #10 C4 7 3 37 1 123.464 119.968 3.496 0.192 0.734 C2 C3 #10 C4 3 3 37 2 118.233 114.949 3.284 0.215 0.932 C3 C4 #11 C5 3 37 37 1 119.700 114.475 5.225 0.460 0.798 C3 C4 #11 C10 3 37 37 1 116.914 114.475 2.439 0.102 0.798 C5 C4 #11 C10 37 37 37 0 123.385 119.977 3.408 0.166 0.669 C4 C5 #12 C6 37 37 37 0 116.921 119.977 -3.056 0.140 0.669 C4 C5 #12 H5 37 37 5 0 122.023 120.571 1.452 0.026 0.563 C6 C5 #12 H5 37 37 5 0 121.055 120.571 0.484 0.003 0.563 O4 C6 #13 C5 6 37 37 0 126.078 116.495 9.583 1.818 0.968 O4 C6 #13 C8 6 37 37 0 112.564 116.495 -3.931 0.337 0.968 C5 C6 #13 C8 37 37 37 0 121.358 119.977 1.381 0.028 0.669 O4 C7 #14 O5 6 1 6 0 113.199 111.368 1.831 0.084 1.156 O4 C7 #14 H71 6 1 5 0 108.686 108.577 0.109 0.000 0.781 O4 C7 #14 H72 6 1 5 0 108.693 108.577 0.116 0.000 0.781 O5 C7 #14 H71 6 1 5 0 108.688 108.577 0.111 0.000 0.781 O5 C7 #14 H72 6 1 5 0 108.687 108.577 0.110 0.000 0.781 H71 C7 #14 H72 5 1 5 0 108.807 108.836 -0.029 0.000 0.516 O5 C8 #15 C6 6 37 37 0 112.346 116.495 -4.149 0.376 0.968 O5 C8 #15 C9 6 37 37 0 125.526 116.495 9.031 1.622 0.968 C6 C8 #15 C9 37 37 37 0 122.128 119.977 2.151 0.067 0.669 C8 C9 #16 C10 37 37 37 0 119.268 119.977 -0.709 0.007 0.669 C8 C9 #16 H9 37 37 5 0 118.179 120.571 -2.392 0.072 0.563 C10 C9 #16 H9 37 37 5 0 122.553 120.571 1.982 0.048 0.563 N1 C10 #17 C4 40 37 37 0 119.851 121.633 -1.782 0.074 1.045 N1 C10 #17 C9 40 37 37 0 123.209 121.633 1.576 0.056 1.045 C4 C10 #17 C9 37 37 37 0 116.939 119.977 -3.038 0.138 0.669 N1 C11 #18 C12 40 1 1 0 110.920 108.678 2.242 0.123 1.130 N1 C11 #18 H111 40 1 5 0 111.663 109.870 1.793 0.050 0.719 N1 C11 #18 H112 40 1 5 0 109.262 109.870 -0.608 0.006 0.719 C12 C11 #18 H111 1 1 5 0 111.124 110.549 0.575 0.005 0.636 C12 C11 #18 H112 1 1 5 0 108.410 110.549 -2.139 0.065 0.636 H111 C11 #18 H112 5 1 5 0 105.243 108.836 -3.593 0.150 0.516 C11 C12 #19 H121 1 1 5 0 110.219 110.549 -0.330 0.002 0.636 C11 C12 #19 H122 1 1 5 0 111.688 110.549 1.139 0.018 0.636 C11 C12 #19 H123 1 1 5 0 110.956 110.549 0.407 0.002 0.636 H121 C12 #19 H122 5 1 5 0 108.047 108.836 -0.789 0.007 0.516 H121 C12 #19 H123 5 1 5 0 108.108 108.836 -0.728 0.006 0.516 H122 C12 #19 H123 5 1 5 0 107.690 108.836 -1.146 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 20.7984 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C10 9 40 37 0 123.202 10.451 0.016 0.127 0.300 C10 N1 #1 N2 37 40 9 0 123.202 10.451 0.004 0.032 0.300 N2 N1 #1 C11 9 40 1 0 114.296 1.098 0.016 0.013 0.300 C11 N1 #1 N2 1 40 9 0 114.296 1.098 0.025 0.021 0.300 C10 N1 #1 C11 37 40 1 0 122.408 15.059 0.004 0.091 0.590 C11 N1 #1 C10 1 40 37 0 122.408 15.059 0.025 0.143 0.153 N1 N2 #2 C2 40 9 3 0 120.981 11.541 0.016 0.140 0.300 C2 N2 #2 N1 3 9 40 0 120.981 11.541 0.012 0.100 0.300 C1 O1 #3 H1 3 6 24 0 114.529 2.581 -0.011 -0.015 0.215 H1 O1 #3 C1 24 6 3 0 114.529 2.581 0.007 0.003 0.064 C6 O4 #6 C7 37 6 1 0 100.937 -1.909 -0.018 0.032 0.375 C7 O4 #6 C6 1 6 37 0 100.937 -1.909 0.025 -0.020 0.163 C7 O5 #7 C8 1 6 37 0 100.955 -1.891 0.026 -0.020 0.163 C8 O5 #7 C7 37 6 1 0 100.955 -1.891 -0.016 0.028 0.375 O1 C1 #8 O2 6 3 7 0 122.930 -1.495 -0.011 0.020 0.494 O2 C1 #8 O1 7 3 6 0 122.930 -1.495 -0.004 0.008 0.578 O1 C1 #8 C2 6 3 3 1 114.962 11.932 -0.011 -0.220 0.668 C2 C1 #8 O1 3 3 6 1 114.962 11.932 0.048 0.095 0.066 O2 C1 #8 C2 7 3 3 1 122.108 5.084 -0.004 -0.041 0.866 C2 C1 #8 O2 3 3 7 1 122.108 5.084 0.048 -0.057 -0.093 N2 C2 #9 C1 9 3 3 1 117.573 1.869 0.012 0.016 0.300 C1 C2 #9 N2 3 3 9 1 117.573 1.869 0.048 0.068 0.300 N2 C2 #9 C3 9 3 3 1 120.734 5.030 0.012 0.044 0.300 C3 C2 #9 N2 3 3 9 1 120.734 5.030 0.005 0.021 0.300 C1 C2 #9 C3 3 3 3 3 121.693 -0.082 0.048 -0.003 0.300 C3 C2 #9 C1 3 3 3 3 121.693 -0.082 0.005 0.000 0.300 O3 C3 #10 C2 7 3 3 1 118.303 1.279 0.004 0.011 0.866 C2 C3 #10 O3 3 3 7 1 118.303 1.279 0.005 -0.002 -0.093 O3 C3 #10 C4 7 3 37 2 123.464 3.496 0.004 0.025 0.707 C4 C3 #10 O3 37 3 7 2 123.464 3.496 0.003 0.000 0.007 C2 C3 #10 C4 3 3 37 3 118.233 3.284 0.005 0.014 0.300 C4 C3 #10 C2 37 3 3 3 118.233 3.284 0.003 0.007 0.300 C3 C4 #11 C5 3 37 37 1 119.700 5.225 0.003 0.007 0.179 C5 C4 #11 C3 37 37 3 1 119.700 5.225 0.029 0.083 0.217 C3 C4 #11 C10 3 37 37 1 116.914 2.439 0.003 0.003 0.179 C10 C4 #11 C3 37 37 3 1 116.914 2.439 0.038 0.050 0.217 C5 C4 #11 C10 37 37 37 0 123.385 3.408 0.029 -0.102 -0.411 C10 C4 #11 C5 37 37 37 0 123.385 3.408 0.038 -0.133 -0.411 C4 C5 #12 C6 37 37 37 0 116.921 -3.056 0.029 0.092 -0.411 C6 C5 #12 C4 37 37 37 0 116.921 -3.056 -0.002 -0.005 -0.411 C4 C5 #12 H5 37 37 5 0 122.023 1.452 0.029 0.027 0.250 H5 C5 #12 C4 5 37 37 0 122.023 1.452 0.001 0.001 0.279 C6 C5 #12 H5 37 37 5 0 121.055 0.484 -0.002 -0.001 0.250 H5 C5 #12 C6 5 37 37 0 121.055 0.484 0.001 0.000 0.279 O4 C6 #13 C5 6 37 37 0 126.078 9.583 -0.018 -0.361 0.830 C5 C6 #13 O4 37 37 6 0 126.078 9.583 -0.002 -0.014 0.339 O4 C6 #13 C8 6 37 37 0 112.564 -3.931 -0.018 0.148 0.830 C8 C6 #13 O4 37 37 6 0 112.564 -3.931 -0.002 0.006 0.339 C5 C6 #13 C8 37 37 37 0 121.358 1.381 -0.002 0.002 -0.411 C8 C6 #13 C5 37 37 37 0 121.358 1.381 -0.002 0.003 -0.411 O4 C7 #14 O5 6 1 6 0 113.199 1.831 0.025 0.037 0.320 O5 C7 #14 O4 6 1 6 0 113.199 1.831 0.026 0.038 0.320 O4 C7 #14 H71 6 1 5 0 108.686 0.109 0.025 0.003 0.436 H71 C7 #14 O4 5 1 6 0 108.686 0.109 0.003 0.000 0.013 O4 C7 #14 H72 6 1 5 0 108.693 0.116 0.025 0.003 0.436 H72 C7 #14 O4 5 1 6 0 108.693 0.116 0.003 0.000 0.013 O5 C7 #14 H71 6 1 5 0 108.688 0.111 0.026 0.003 0.436 H71 C7 #14 O5 5 1 6 0 108.688 0.111 0.003 0.000 0.013 O5 C7 #14 H72 6 1 5 0 108.687 0.110 0.026 0.003 0.436 H72 C7 #14 O5 5 1 6 0 108.687 0.110 0.003 0.000 0.013 H71 C7 #14 H72 5 1 5 0 108.807 -0.029 0.003 0.000 0.115 H72 C7 #14 H71 5 1 5 0 108.807 -0.029 0.003 0.000 0.115 O5 C8 #15 C6 6 37 37 0 112.346 -4.149 -0.016 0.136 0.830 C6 C8 #15 O5 37 37 6 0 112.346 -4.149 -0.002 0.007 0.339 O5 C8 #15 C9 6 37 37 0 125.526 9.031 -0.016 -0.297 0.830 C9 C8 #15 O5 37 37 6 0 125.526 9.031 0.010 0.074 0.339 C6 C8 #15 C9 37 37 37 0 122.128 2.151 -0.002 0.004 -0.411 C9 C8 #15 C6 37 37 37 0 122.128 2.151 0.010 -0.021 -0.411 C8 C9 #16 C10 37 37 37 0 119.268 -0.709 0.010 0.007 -0.411 C10 C9 #16 C8 37 37 37 0 119.268 -0.709 0.032 0.024 -0.411 C8 C9 #16 H9 37 37 5 0 118.179 -2.392 0.010 -0.015 0.250 H9 C9 #16 C8 5 37 37 0 118.179 -2.392 -0.001 0.001 0.279 C10 C9 #16 H9 37 37 5 0 122.553 1.982 0.032 0.040 0.250 H9 C9 #16 C10 5 37 37 0 122.553 1.982 -0.001 -0.001 0.279 N1 C10 #17 C4 40 37 37 0 119.851 -1.782 0.004 -0.016 0.901 C4 C10 #17 N1 37 37 40 0 119.851 -1.782 0.038 -0.072 0.429 N1 C10 #17 C9 40 37 37 0 123.209 1.576 0.004 0.014 0.901 C9 C10 #17 N1 37 37 40 0 123.209 1.576 0.032 0.055 0.429 C4 C10 #17 C9 37 37 37 0 116.939 -3.038 0.038 0.118 -0.411 C9 C10 #17 C4 37 37 37 0 116.939 -3.038 0.032 0.101 -0.411 N1 C11 #18 C12 40 1 1 0 110.920 2.242 0.025 0.042 0.300 C12 C11 #18 N1 1 1 40 0 110.920 2.242 0.013 0.022 0.300 N1 C11 #18 H111 40 1 5 0 111.663 1.793 0.025 0.037 0.335 H111 C11 #18 N1 5 1 40 0 111.663 1.793 0.002 0.000 0.023 N1 C11 #18 H112 40 1 5 0 109.262 -0.608 0.025 -0.013 0.335 H112 C11 #18 N1 5 1 40 0 109.262 -0.608 0.005 0.000 0.023 C12 C11 #18 H111 1 1 5 0 111.124 0.575 0.013 0.004 0.227 H111 C11 #18 C12 5 1 1 0 111.124 0.575 0.002 0.000 0.070 C12 C11 #18 H112 1 1 5 0 108.410 -2.139 0.013 -0.016 0.227 H112 C11 #18 C12 5 1 1 0 108.410 -2.139 0.005 -0.002 0.070 H111 C11 #18 H112 5 1 5 0 105.243 -3.593 0.002 -0.002 0.115 H112 C11 #18 H111 5 1 5 0 105.243 -3.593 0.005 -0.005 0.115 C11 C12 #19 H121 1 1 5 0 110.219 -0.330 0.013 -0.002 0.227 H121 C12 #19 C11 5 1 1 0 110.219 -0.330 0.001 0.000 0.070 C11 C12 #19 H122 1 1 5 0 111.688 1.139 0.013 0.009 0.227 H122 C12 #19 C11 5 1 1 0 111.688 1.139 0.001 0.000 0.070 C11 C12 #19 H123 1 1 5 0 110.956 0.407 0.013 0.003 0.227 H123 C12 #19 C11 5 1 1 0 110.956 0.407 0.002 0.000 0.070 H121 C12 #19 H122 5 1 5 0 108.047 -0.789 0.001 0.000 0.115 H122 C12 #19 H121 5 1 5 0 108.047 -0.789 0.001 0.000 0.115 H121 C12 #19 H123 5 1 5 0 108.108 -0.728 0.001 0.000 0.115 H123 C12 #19 H121 5 1 5 0 108.108 -0.728 0.002 0.000 0.115 H122 C12 #19 H123 5 1 5 0 107.690 -1.146 0.001 0.000 0.115 H123 C12 #19 H122 5 1 5 0 107.690 -1.146 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8110 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C10 C11 #18 9 40 37 1 3.133 0.006 0.030 N2 N1 C11 C10 #17 9 40 1 37 -2.876 0.005 0.030 C10 N1 C11 N2 #2 37 40 1 9 3.105 0.006 0.030 O1 C1 O2 C2 #9 6 3 7 3 0.000 0.000 0.127 O1 C1 C2 O2 #4 6 3 3 7 0.000 0.000 0.127 O2 C1 C2 O1 #3 7 3 3 6 0.000 0.000 0.127 N2 C2 C1 C3 #10 9 3 3 3 0.064 0.000 0.130 N2 C2 C3 C1 #8 9 3 3 3 -0.066 0.000 0.130 C1 C2 C3 N2 #2 3 3 3 9 0.066 0.000 0.130 O3 C3 C2 C4 #11 7 3 3 37 -0.153 0.000 0.130 O3 C3 C4 C2 #9 7 3 37 3 0.162 0.000 0.130 C2 C3 C4 O3 #5 3 3 37 7 -0.153 0.000 0.130 C3 C4 C5 C10 #17 3 37 37 37 0.000 0.000 0.027 C3 C4 C10 C5 #12 3 37 37 37 0.000 0.000 0.027 C5 C4 C10 C3 #10 37 37 37 3 0.000 0.000 0.027 C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #13 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #11 37 37 5 37 0.000 0.000 0.015 O4 C6 C5 C8 #15 6 37 37 37 0.000 0.000 0.048 O4 C6 C8 C5 #12 6 37 37 37 0.000 0.000 0.048 C5 C6 C8 O4 #6 37 37 37 6 0.000 0.000 0.048 O5 C8 C6 C9 #16 6 37 37 37 0.000 0.000 0.048 O5 C8 C9 C6 #13 6 37 37 37 0.000 0.000 0.048 C6 C8 C9 O5 #7 37 37 37 6 0.000 0.000 0.048 C8 C9 C10 H9 #24 37 37 37 5 -0.175 0.000 0.015 C8 C9 H9 C10 #17 37 37 5 37 0.173 0.000 0.015 C10 C9 H9 C8 #15 37 37 5 37 -0.181 0.000 0.015 N1 C10 C4 C9 #16 40 37 37 37 -0.280 0.000 0.046 N1 C10 C9 C4 #11 40 37 37 37 0.290 0.000 0.046 C4 C10 C9 N1 #1 37 37 37 40 -0.273 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0188 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C2 #9 C1 40 9 3 3 0 -179.961 0.000 0.000 16.000 0.000 N1 N2 #2 C2 #9 C3 40 9 3 3 0 0.113 0.000 0.000 16.000 0.000 N1 C10 #17 C4 #11 C3 40 37 37 3 0 -0.419 0.000 0.000 7.000 0.000 N1 C10 #17 C4 #11 C5 40 37 37 37 0 179.576 0.000 0.000 7.000 0.000 N1 C10 #17 C9 #16 C8 40 37 37 37 0 -179.647 0.000 0.000 7.000 0.000 N1 C10 #17 C9 #16 H9 40 37 37 5 0 0.561 0.001 0.000 7.000 0.000 N1 C11 #18 C12 #19 H121 40 1 1 5 0 -178.040 0.001 0.000 0.000 0.300 N1 C11 #18 C12 #19 H122 40 1 1 5 0 61.844 0.001 0.000 0.000 0.300 N1 C11 #18 C12 #19 H123 40 1 1 5 0 -58.321 0.001 0.000 0.000 0.300 N2 N1 #1 C10 #17 C4 9 40 37 37 0 2.803 0.010 0.000 4.000 0.000 N2 N1 #1 C10 #17 C9 9 40 37 37 0 -177.532 0.007 0.000 4.000 0.000 N2 N1 #1 C11 #18 C12 9 40 1 1 0 92.690 0.143 0.000 0.000 0.250 N2 N1 #1 C11 #18 H111 9 40 1 5 0 -142.770 0.171 0.000 0.000 0.250 N2 N1 #1 C11 #18 H112 9 40 1 5 0 -26.764 0.146 0.000 0.000 0.250 N2 C2 #9 C1 #8 O1 9 3 3 6 1 177.537 0.001 0.000 0.600 0.000 N2 C2 #9 C1 #8 O2 9 3 3 7 1 -2.450 0.001 0.000 0.600 0.000 N2 C2 #9 C3 #10 O3 9 3 3 7 1 -178.046 0.001 0.000 0.600 0.000 N2 C2 #9 C3 #10 C4 9 3 3 37 1 2.128 0.001 0.000 0.600 0.000 O1 C1 #8 C2 #9 C3 6 3 3 3 1 -2.538 0.001 0.000 0.600 0.000 O2 C1 #8 O1 #3 H1 7 3 6 24 0 -179.227 0.001 1.662 6.152 -0.058 O2 C1 #8 C2 #9 C3 7 3 3 3 1 177.475 0.001 0.000 0.600 0.000 O3 C3 #10 C2 #9 C1 7 3 3 3 1 2.031 0.001 0.000 0.600 0.000 O3 C3 #10 C4 #11 C5 7 3 37 37 1 -1.690 0.002 0.000 2.256 0.000 O3 C3 #10 C4 #11 C10 7 3 37 37 1 178.305 0.002 0.000 2.256 0.000 O4 C6 #13 C5 #12 C4 6 37 37 37 0 179.924 0.000 0.000 7.000 0.000 O4 C6 #13 C5 #12 H5 6 37 37 5 0 -0.031 0.000 0.000 7.000 0.000 O4 C6 #13 C8 #15 O5 6 37 37 6 0 -0.017 0.000 0.000 7.000 0.000 O4 C6 #13 C8 #15 C9 6 37 37 37 0 179.991 0.000 0.000 7.000 0.000 O4 C7 #14 O5 #7 C8 6 1 6 37 5 -0.036 0.400 0.000 -0.200 0.400 O5 C7 #14 O4 #6 C6 6 1 6 37 5 0.027 0.400 0.000 -0.200 0.400 O5 C8 #15 C6 #13 C5 6 37 37 37 0 179.937 0.000 0.000 7.000 0.000 O5 C8 #15 C9 #16 C10 6 37 37 37 0 -179.939 0.000 0.000 7.000 0.000 O5 C8 #15 C9 #16 H9 6 37 37 5 0 -0.138 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 C4 3 3 3 37 1 -177.795 0.001 0.000 0.600 0.000 C2 N2 #2 N1 #1 C10 3 9 40 37 0 -2.655 0.008 0.000 3.600 0.000 C2 N2 #2 N1 #1 C11 3 9 40 1 0 -179.217 0.001 0.000 3.600 0.000 C2 C1 #8 O1 #3 H1 3 3 6 24 2 0.786 1.758 1.663 4.073 0.094 C2 C3 #10 C4 #11 C5 3 3 37 37 1 178.126 0.003 0.000 2.500 0.000 C2 C3 #10 C4 #11 C10 3 3 37 37 1 -1.878 0.003 0.000 2.500 0.000 C3 C4 #11 C5 #12 C6 3 37 37 37 0 -179.897 0.000 0.000 7.000 0.000 C3 C4 #11 C5 #12 H5 3 37 37 5 0 0.057 0.000 0.000 7.000 0.000 C3 C4 #11 C10 #17 C9 3 37 37 37 0 179.896 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 C8 37 37 37 37 0 -0.024 0.000 0.000 7.000 0.000 C4 C10 #17 N1 #1 C11 37 37 40 1 0 179.092 0.001 0.000 4.095 0.382 C4 C10 #17 C9 #16 C8 37 37 37 37 0 0.027 0.000 0.000 7.000 0.000 C4 C10 #17 C9 #16 H9 37 37 37 5 0 -179.765 0.000 0.000 7.000 0.000 C5 C4 #11 C10 #17 C9 37 37 37 37 0 -0.109 0.000 0.000 7.000 0.000 C5 C6 #13 O4 #6 C7 37 37 6 1 0 -179.957 0.000 0.000 4.382 0.000 C5 C6 #13 C8 #15 C9 37 37 37 37 0 -0.055 0.000 0.000 7.000 0.000 C6 O4 #6 C7 #14 H71 37 6 1 5 0 120.888 0.106 0.000 0.000 0.106 C6 O4 #6 C7 #14 H72 37 6 1 5 0 -120.837 0.106 0.000 0.000 0.106 C6 C5 #12 C4 #11 C10 37 37 37 37 0 0.108 0.000 0.000 7.000 0.000 C6 C8 #15 O5 #7 C7 37 37 6 1 5 0.031 0.000 0.000 3.600 0.000 C6 C8 #15 C9 #16 C10 37 37 37 37 0 0.052 0.000 0.000 7.000 0.000 C6 C8 #15 C9 #16 H9 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000 C7 O4 #6 C6 #13 C8 1 6 37 37 5 -0.006 0.000 0.000 3.600 0.000 C7 O5 #7 C8 #15 C9 1 6 37 37 0 -179.978 0.000 0.000 4.382 0.000 C8 O5 #7 C7 #14 H71 37 6 1 5 0 -120.896 0.106 0.000 0.000 0.106 C8 O5 #7 C7 #14 H72 37 6 1 5 0 120.832 0.106 0.000 0.000 0.106 C8 C6 #13 C5 #12 H5 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000 C9 C10 #17 N1 #1 C11 37 37 40 1 0 -1.243 0.384 0.000 4.095 0.382 C10 N1 #1 C11 #18 C12 37 40 1 1 0 -83.903 0.086 0.000 0.000 0.250 C10 N1 #1 C11 #18 H111 37 40 1 5 0 40.637 0.110 0.000 0.000 0.468 C10 N1 #1 C11 #18 H112 37 40 1 5 0 156.643 0.154 0.000 0.000 0.468 C10 C4 #11 C5 #12 H5 37 37 37 5 0 -179.938 0.000 0.000 7.000 0.000 H111 C11 #18 C12 #19 H121 5 1 1 5 0 57.115 -0.757 0.284 -1.386 0.314 H111 C11 #18 C12 #19 H122 5 1 1 5 0 -63.001 -0.892 0.284 -1.386 0.314 H111 C11 #18 C12 #19 H123 5 1 1 5 0 176.834 -0.002 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H121 5 1 1 5 0 -58.076 -0.781 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H122 5 1 1 5 0 -178.192 -0.001 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H123 5 1 1 5 0 61.642 -0.863 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.9293 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 61.481 33.531 67.321 -33.790 28.669 -0.719 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 N2 #2 3.599 -0.071 0.097 -0.169 21.829 3.682 0.073 O2 #4 N1 #1 4.158 -0.051 0.016 -0.067 19.212 3.717 0.070 O2 #4 N2 #2 2.790 0.879 1.704 -0.825 24.592 3.655 0.072 O3 #5 N1 #1 3.995 -0.060 0.027 -0.087 19.988 3.717 0.070 O3 #5 N2 #2 3.513 -0.067 0.118 -0.186 19.601 3.655 0.072 O3 #5 O1 #3 2.536 1.993 3.276 -1.284 47.584 3.526 0.076 C1 #8 N1 #1 3.716 -0.059 0.145 -0.203 -20.334 3.938 0.070 C1 #8 O3 #5 2.893 0.766 1.504 -0.738 -34.734 3.776 0.066 C3 #10 N1 #1 2.772 2.322 3.669 -1.347 -18.238 3.938 0.070 C3 #10 O1 #3 2.890 0.863 1.652 -0.789 -26.636 3.799 0.067 C3 #10 O2 #4 3.758 -0.066 0.070 -0.135 -18.035 3.776 0.066 C4 #11 N2 #2 2.856 1.970 3.170 -1.200 -3.635 4.015 0.066 C4 #11 O1 #3 4.347 -0.048 0.017 -0.065 -4.231 3.936 0.063 C4 #11 O4 #6 3.660 -0.045 0.156 -0.201 -2.098 3.936 0.063 C4 #11 O5 #7 4.076 -0.060 0.040 -0.100 -2.515 3.936 0.063 C4 #11 C1 #8 3.960 -0.064 0.102 -0.167 3.855 4.095 0.067 C5 #12 N1 #1 3.742 -0.043 0.186 -0.229 4.207 4.055 0.068 C5 #12 N2 #2 4.258 -0.059 0.031 -0.090 5.689 4.015 0.066 C5 #12 O3 #5 2.838 1.452 2.427 -0.976 7.373 3.916 0.061 C5 #12 O5 #7 3.561 -0.022 0.218 -0.241 3.750 3.936 0.063 C5 #12 C2 #9 3.823 -0.051 0.159 -0.209 -4.340 4.095 0.067 C6 #13 N1 #1 4.203 -0.065 0.043 -0.107 -2.751 4.055 0.068 C6 #13 O3 #5 4.204 -0.052 0.024 -0.076 -3.671 3.916 0.061 C6 #13 C3 #10 3.709 -0.025 0.230 -0.255 2.644 4.095 0.067 C7 #14 C4 #11 4.465 -0.053 0.020 -0.073 3.550 4.075 0.067 C7 #14 C5 #12 3.512 0.064 0.414 -0.350 -5.873 4.075 0.067 C8 #15 N1 #1 3.714 -0.037 0.204 -0.241 -2.332 4.055 0.068 C8 #15 C3 #10 4.183 -0.066 0.051 -0.117 3.131 4.095 0.067 C8 #15 C4 #11 2.723 5.068 7.253 -2.185 0.639 4.193 0.068 C9 #16 N2 #2 3.731 -0.047 0.167 -0.214 4.861 4.015 0.066 C9 #16 O4 #6 3.577 -0.027 0.207 -0.234 3.734 3.936 0.063 C9 #16 C2 #9 4.213 -0.065 0.046 -0.111 -5.258 4.095 0.067 C9 #16 C3 #10 3.725 -0.029 0.219 -0.248 -4.788 4.095 0.067 C9 #16 C5 #12 2.822 3.601 5.342 -1.741 1.951 4.193 0.068 C9 #16 C7 #14 3.524 0.056 0.399 -0.343 -5.854 4.075 0.067 C10 #17 O3 #5 3.592 -0.034 0.179 -0.214 -3.897 3.916 0.061 C10 #17 O4 #6 4.150 -0.057 0.032 -0.089 -2.866 3.936 0.063 C10 #17 O5 #7 3.693 -0.050 0.140 -0.190 -2.412 3.936 0.063 C10 #17 C1 #8 4.343 -0.060 0.031 -0.091 5.443 4.095 0.067 C10 #17 C2 #9 2.807 2.955 4.486 -1.531 3.923 4.095 0.067 C10 #17 C6 #13 2.802 3.867 5.691 -1.824 0.721 4.193 0.068 C10 #17 C7 #14 4.520 -0.050 0.017 -0.067 4.069 4.075 0.067 C11 #18 C2 #9 3.608 -0.031 0.218 -0.249 11.307 3.961 0.068 C11 #18 C3 #10 4.240 -0.059 0.028 -0.087 13.824 3.961 0.068 C11 #18 C4 #11 3.801 -0.050 0.160 -0.209 2.057 4.075 0.067 C11 #18 C8 #15 4.344 -0.058 0.029 -0.087 2.301 4.075 0.067 C11 #18 C9 #16 2.961 1.538 2.586 -1.048 -4.579 4.075 0.067 C12 #19 N2 #2 3.222 0.183 0.637 -0.454 0.000 3.867 0.069 C12 #19 C2 #9 4.369 -0.052 0.019 -0.071 0.000 3.961 0.068 C12 #19 C4 #11 4.508 -0.051 0.018 -0.069 0.000 4.075 0.067 C12 #19 C9 #16 3.492 0.079 0.443 -0.363 0.000 4.075 0.067 C12 #19 C10 #17 3.273 0.370 0.922 -0.552 0.000 4.075 0.067 H1 #20 O3 #5 1.675 0.835 1.268 -0.434 -54.849 2.443 0.019 H1 #20 C2 #9 2.453 0.569 1.014 -0.445 22.385 3.299 0.033 H1 #20 C3 #10 2.354 0.935 1.515 -0.580 33.411 3.299 0.033 H5 #21 O3 #5 2.588 0.271 0.607 -0.336 -10.763 3.280 0.036 H5 #21 O4 #6 2.737 0.122 0.373 -0.250 -4.860 3.325 0.035 H5 #21 C3 #10 2.724 0.429 0.784 -0.354 6.515 3.633 0.027 H5 #21 C8 #15 3.378 -0.001 0.104 -0.104 0.899 3.793 0.025 H5 #21 C9 #16 3.907 -0.024 0.017 -0.041 -1.888 3.793 0.025 H5 #21 C10 #17 3.463 -0.012 0.077 -0.089 1.063 3.793 0.025 H71 #22 C6 #13 2.914 0.276 0.547 -0.272 0.000 3.793 0.025 H71 #22 C8 #15 2.916 0.273 0.543 -0.270 0.000 3.793 0.025 H72 #23 C6 #13 2.913 0.276 0.548 -0.272 0.000 3.793 0.025 H72 #23 C8 #15 2.915 0.273 0.544 -0.271 0.000 3.793 0.025 H9 #24 N1 #1 2.769 0.281 0.585 -0.305 -5.659 3.563 0.030 H9 #24 O5 #7 2.690 0.172 0.451 -0.279 -4.942 3.325 0.035 H9 #24 C4 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H9 #24 C5 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025 H9 #24 C6 #13 3.372 0.000 0.106 -0.106 0.901 3.793 0.025 H9 #24 C11 #18 2.680 0.480 0.859 -0.379 6.735 3.599 0.028 H9 #24 C12 #19 3.071 0.039 0.196 -0.158 0.000 3.599 0.028 H111 #25 N2 #2 3.249 -0.023 0.076 -0.099 0.000 3.489 0.031 H111 #25 C8 #15 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H111 #25 C9 #16 2.731 0.635 1.046 -0.411 0.000 3.793 0.025 H111 #25 C10 #17 2.740 0.610 1.012 -0.402 0.000 3.793 0.025 H111 #25 H9 #24 2.179 0.445 0.766 -0.320 0.000 2.970 0.022 H112 #26 N2 #2 2.462 1.009 1.601 -0.592 0.000 3.489 0.031 H112 #26 C2 #9 3.750 -0.026 0.018 -0.045 0.000 3.633 0.027 H112 #26 C9 #16 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H112 #26 C10 #17 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025 H121 #27 N1 #1 3.412 -0.027 0.051 -0.079 0.000 3.563 0.030 H121 #27 H111 #25 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H121 #27 H112 #26 2.461 0.065 0.212 -0.147 0.000 2.970 0.022 H122 #28 N1 #1 2.759 0.298 0.610 -0.312 0.000 3.563 0.030 H122 #28 N2 #2 3.724 -0.027 0.013 -0.041 0.000 3.489 0.031 H122 #28 C9 #16 2.995 0.182 0.410 -0.228 0.000 3.793 0.025 H122 #28 C10 #17 3.089 0.106 0.292 -0.187 0.000 3.793 0.025 H122 #28 H9 #24 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H122 #28 H111 #25 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H122 #28 H112 #26 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H123 #29 N1 #1 2.721 0.363 0.704 -0.341 0.000 3.563 0.030 H123 #29 N2 #2 3.033 0.020 0.176 -0.155 0.000 3.489 0.031 H123 #29 C10 #17 3.661 -0.023 0.039 -0.062 0.000 3.793 0.025 H123 #29 H111 #25 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H123 #29 H112 #26 2.495 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: DEXCIS : REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE 9909908401 MOL halgren O E = -3.8523 G = 5.30E-07 MMFF94S New Structure Name/Conformational Index: DEXCIS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20 N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5 H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H5 #27 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H5 #27 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333 N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680 C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000 H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H5 #27 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000 H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -3.85232 Bond Stretching 4.07345 Angle Bending 9.13561 Out-of-Plane Bending 0.09709 Stretch-Bend -2.59308 Bond Torsion Rotatable Bonds -0.25561 Ring Bonds 2.23873 Total Torsion 1.98312 Nonbonded vdW Repulsion 42.23572 vdW Attraction -24.88379 Net vdW 17.35193 Electrostatic -33.90044 RMS gradient = 2.85E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.206 1.222 -0.016 0.242 12.950 C1 #2 C2 #3 3 20 0 1.549 1.530 0.019 0.082 3.298 C1 #2 N1 #5 3 10 0 1.352 1.369 -0.017 0.129 5.829 C2 #3 C3 #4 20 20 0 1.569 1.526 0.043 0.445 3.663 C2 #3 C4 #6 20 1 0 1.521 1.504 0.017 0.089 4.650 C2 #3 H2 #15 20 5 0 1.101 1.093 0.008 0.019 4.852 C3 #4 N1 #5 20 10 0 1.457 1.456 0.001 0.000 4.240 C3 #4 C6 #9 20 37 0 1.588 1.516 0.072 1.211 3.740 C3 #4 H3 #16 20 5 0 1.100 1.093 0.007 0.018 4.852 N1 #5 H1 #17 10 28 0 1.007 1.015 -0.008 0.033 6.663 C4 #6 C5 #7 1 1 0 1.523 1.508 0.015 0.063 4.258 C4 #6 O2 #8 1 6 0 1.429 1.418 0.011 0.039 5.047 C4 #6 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #7 H15 #19 1 5 0 1.092 1.093 -0.001 0.001 4.766 C5 #7 H25 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #7 H35 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 O2 #8 H5 #27 6 21 0 0.973 0.972 0.001 0.001 7.794 C6 #9 C7 #10 37 37 0 1.411 1.374 0.037 0.503 5.573 C6 #9 C11 #14 37 37 0 1.411 1.374 0.037 0.520 5.573 C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.223 5.573 C7 #10 H7 #22 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.097 5.573 C8 #11 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 C10 #13 37 37 0 1.390 1.374 0.016 0.098 5.573 C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.222 5.573 C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #14 H11 #26 37 5 0 1.090 1.084 0.006 0.012 5.306 TOTAL BOND STRAIN ENERGY = 4.0735 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 20 0 139.309 129.492 9.817 1.403 0.713 O1 C1 #2 N1 7 3 10 0 129.033 127.152 1.881 0.069 0.907 C2 C1 #2 N1 20 3 10 4 91.657 92.724 -1.067 0.034 1.338 C1 C2 #3 C3 3 20 20 4 84.402 88.961 -4.559 0.717 1.524 C1 C2 #3 C4 3 20 1 0 115.293 114.940 0.353 0.002 0.906 C1 C2 #3 H2 3 20 5 0 110.880 112.989 -2.109 0.062 0.624 C3 C2 #3 C4 20 20 1 0 121.194 113.313 7.881 0.646 0.502 C3 C2 #3 H2 20 20 5 0 111.760 113.940 -2.180 0.060 0.564 C4 C2 #3 H2 1 20 5 0 110.763 114.057 -3.294 0.101 0.417 C2 C3 #4 N1 20 20 10 4 87.046 87.497 -0.451 0.007 1.468 C2 C3 #4 C6 20 20 37 0 121.579 119.709 1.870 0.063 0.833 C2 C3 #4 H3 20 20 5 0 110.905 113.940 -3.035 0.116 0.564 N1 C3 #4 C6 10 20 37 0 115.217 117.360 -2.143 0.098 0.963 N1 C3 #4 H3 10 20 5 0 109.124 112.010 -2.886 0.123 0.663 C6 C3 #4 H3 37 20 5 0 110.643 115.670 -5.027 0.317 0.552 C1 N1 #5 C3 3 10 20 4 96.374 93.349 3.025 0.269 1.371 C1 N1 #5 H1 3 10 28 0 127.611 120.277 7.334 0.643 0.575 C3 N1 #5 H1 20 10 28 0 135.016 123.394 11.622 1.510 0.555 C2 C4 #6 C5 20 1 1 0 111.110 108.659 2.451 0.132 1.021 C2 C4 #6 O2 20 1 6 0 108.393 108.202 0.191 0.001 1.293 C2 C4 #6 H4 20 1 5 0 111.620 111.000 0.620 0.006 0.706 C5 C4 #6 O2 1 1 6 0 107.043 108.133 -1.090 0.026 0.992 C5 C4 #6 H4 1 1 5 0 110.612 110.549 0.063 0.000 0.636 O2 C4 #6 H4 6 1 5 0 107.874 108.577 -0.703 0.009 0.781 C4 C5 #7 H15 1 1 5 0 112.368 110.549 1.819 0.046 0.636 C4 C5 #7 H25 1 1 5 0 110.882 110.549 0.333 0.002 0.636 C4 C5 #7 H35 1 1 5 0 110.421 110.549 -0.128 0.000 0.636 H15 C5 #7 H25 5 1 5 0 108.031 108.836 -0.805 0.007 0.516 H15 C5 #7 H35 5 1 5 0 108.269 108.836 -0.567 0.004 0.516 H25 C5 #7 H35 5 1 5 0 106.654 108.836 -2.182 0.055 0.516 C4 O2 #8 H5 1 6 21 0 107.781 106.503 1.278 0.028 0.793 C3 C6 #9 C7 20 37 37 0 121.065 129.614 -8.549 1.263 0.744 C3 C6 #9 C11 20 37 37 0 122.972 129.614 -6.642 0.753 0.744 C7 C6 #9 C11 37 37 37 0 115.962 119.977 -4.015 0.243 0.669 C6 C7 #10 C8 37 37 37 0 122.234 119.977 2.257 0.074 0.669 C6 C7 #10 H7 37 37 5 0 119.282 120.571 -1.289 0.021 0.563 C8 C7 #10 H7 37 37 5 0 118.483 120.571 -2.088 0.055 0.563 C7 C8 #11 C9 37 37 37 0 119.988 119.977 0.011 0.000 0.669 C7 C8 #11 H8 37 37 5 0 119.980 120.571 -0.591 0.004 0.563 C9 C8 #11 H8 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C8 C9 #12 C10 37 37 37 0 119.607 119.977 -0.370 0.002 0.669 C8 C9 #12 H9 37 37 5 0 120.214 120.571 -0.357 0.002 0.563 C10 C9 #12 H9 37 37 5 0 120.179 120.571 -0.392 0.002 0.563 C9 C10 #13 C11 37 37 37 0 120.009 119.977 0.032 0.000 0.669 C9 C10 #13 H10 37 37 5 0 120.066 120.571 -0.505 0.003 0.563 C11 C10 #13 H10 37 37 5 0 119.925 120.571 -0.646 0.005 0.563 C6 C11 #14 C10 37 37 37 0 122.198 119.977 2.221 0.071 0.669 C6 C11 #14 H11 37 37 5 0 119.494 120.571 -1.077 0.014 0.563 C10 C11 #14 H11 37 37 5 0 118.308 120.571 -2.263 0.064 0.563 TOTAL ANGLE STRAIN ENERGY = 9.1356 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 20 0 139.309 9.817 -0.016 -0.339 0.865 C2 C1 #2 O1 20 3 7 0 139.309 9.817 0.019 -0.084 -0.181 O1 C1 #2 N1 7 3 10 0 129.033 1.881 -0.016 -0.058 0.771 N1 C1 #2 O1 10 3 7 0 129.033 1.881 -0.017 -0.029 0.353 C2 C1 #2 N1 20 3 10 4 91.657 -1.067 0.019 -0.015 0.300 N1 C1 #2 C2 10 3 20 4 91.657 -1.067 -0.017 0.014 0.300 C1 C2 #3 C3 3 20 20 4 84.402 -4.559 0.019 -0.131 0.607 C3 C2 #3 C1 20 20 3 4 84.402 -4.559 0.043 -0.214 0.437 C1 C2 #3 C4 3 20 1 0 115.293 0.353 0.019 0.005 0.300 C4 C2 #3 C1 1 20 3 0 115.293 0.353 0.017 0.004 0.300 C1 C2 #3 H2 3 20 5 0 110.880 -2.109 0.019 0.005 -0.049 H2 C2 #3 C1 5 20 3 0 110.880 -2.109 0.008 -0.007 0.171 C3 C2 #3 C4 20 20 1 0 121.194 7.881 0.043 0.003 0.004 C4 C2 #3 C3 1 20 20 0 121.194 7.881 0.017 0.059 0.179 C3 C2 #3 H2 20 20 5 0 111.760 -2.180 0.043 -0.019 0.079 H2 C2 #3 C3 5 20 20 0 111.760 -2.180 0.008 -0.004 0.101 C4 C2 #3 H2 1 20 5 0 110.763 -3.294 0.017 -0.040 0.290 H2 C2 #3 C4 5 20 1 0 110.763 -3.294 0.008 -0.006 0.098 C2 C3 #4 N1 20 20 10 4 87.046 -0.451 0.043 -0.015 0.300 N1 C3 #4 C2 10 20 20 4 87.046 -0.451 0.001 0.000 0.300 C2 C3 #4 C6 20 20 37 0 121.579 1.870 0.043 0.060 0.300 C6 C3 #4 C2 37 20 20 0 121.579 1.870 0.072 0.101 0.300 C2 C3 #4 H3 20 20 5 0 110.905 -3.035 0.043 -0.026 0.079 H3 C3 #4 C2 5 20 20 0 110.905 -3.035 0.007 -0.006 0.101 N1 C3 #4 C6 10 20 37 0 115.217 -2.143 0.001 -0.001 0.300 C6 C3 #4 N1 37 20 10 0 115.217 -2.143 0.072 -0.116 0.300 N1 C3 #4 H3 10 20 5 0 109.124 -2.886 0.001 -0.001 0.300 H3 C3 #4 N1 5 20 10 0 109.124 -2.886 0.007 -0.005 0.100 C6 C3 #4 H3 37 20 5 0 110.643 -5.027 0.072 -0.273 0.300 H3 C3 #4 C6 5 20 37 0 110.643 -5.027 0.007 -0.009 0.100 C1 N1 #5 C3 3 10 20 4 96.374 3.025 -0.017 -0.039 0.300 C3 N1 #5 C1 20 10 3 4 96.374 3.025 0.001 0.001 0.300 C1 N1 #5 H1 3 10 28 0 127.611 7.334 -0.017 -0.043 0.137 H1 N1 #5 C1 28 10 3 0 127.611 7.334 -0.008 -0.010 0.066 C3 N1 #5 H1 20 10 28 0 135.016 11.622 0.001 0.005 0.300 H1 N1 #5 C3 28 10 20 0 135.016 11.622 -0.008 -0.024 0.100 C2 C4 #6 C5 20 1 1 0 111.110 2.451 0.017 0.031 0.300 C5 C4 #6 C2 1 1 20 0 111.110 2.451 0.015 0.027 0.300 C2 C4 #6 O2 20 1 6 0 108.393 0.191 0.017 0.002 0.300 O2 C4 #6 C2 6 1 20 0 108.393 0.191 0.011 0.002 0.300 C2 C4 #6 H4 20 1 5 0 111.620 0.620 0.017 0.008 0.327 H4 C4 #6 C2 5 1 20 0 111.620 0.620 0.002 0.000 0.069 C5 C4 #6 O2 1 1 6 0 107.043 -1.090 0.015 -0.007 0.173 O2 C4 #6 C5 6 1 1 0 107.043 -1.090 0.011 -0.012 0.417 C5 C4 #6 H4 1 1 5 0 110.612 0.063 0.015 0.001 0.227 H4 C4 #6 C5 5 1 1 0 110.612 0.063 0.002 0.000 0.070 O2 C4 #6 H4 6 1 5 0 107.874 -0.703 0.011 -0.008 0.436 H4 C4 #6 O2 5 1 6 0 107.874 -0.703 0.002 0.000 0.013 C4 C5 #7 H15 1 1 5 0 112.368 1.819 0.015 0.015 0.227 H15 C5 #7 C4 5 1 1 0 112.368 1.819 -0.001 0.000 0.070 C4 C5 #7 H25 1 1 5 0 110.882 0.333 0.015 0.003 0.227 H25 C5 #7 C4 5 1 1 0 110.882 0.333 0.003 0.000 0.070 C4 C5 #7 H35 1 1 5 0 110.421 -0.128 0.015 -0.001 0.227 H35 C5 #7 C4 5 1 1 0 110.421 -0.128 0.003 0.000 0.070 H15 C5 #7 H25 5 1 5 0 108.031 -0.805 -0.001 0.000 0.115 H25 C5 #7 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115 H15 C5 #7 H35 5 1 5 0 108.269 -0.567 -0.001 0.000 0.115 H35 C5 #7 H15 5 1 5 0 108.269 -0.567 0.003 0.000 0.115 H25 C5 #7 H35 5 1 5 0 106.654 -2.182 0.003 -0.002 0.115 H35 C5 #7 H25 5 1 5 0 106.654 -2.182 0.003 -0.002 0.115 C4 O2 #8 H5 1 6 21 0 107.781 1.278 0.011 0.009 0.256 H5 O2 #8 C4 21 6 1 0 107.781 1.278 0.001 0.000 0.143 C3 C6 #9 C7 20 37 37 0 121.065 -8.549 0.072 -0.464 0.300 C7 C6 #9 C3 37 37 20 0 121.065 -8.549 0.037 -0.237 0.300 C3 C6 #9 C11 20 37 37 0 122.972 -6.642 0.072 -0.360 0.300 C11 C6 #9 C3 37 37 20 0 122.972 -6.642 0.037 -0.187 0.300 C7 C6 #9 C11 37 37 37 0 115.962 -4.015 0.037 0.152 -0.411 C11 C6 #9 C7 37 37 37 0 115.962 -4.015 0.037 0.155 -0.411 C6 C7 #10 C8 37 37 37 0 122.234 2.257 0.037 -0.086 -0.411 C8 C7 #10 C6 37 37 37 0 122.234 2.257 0.024 -0.056 -0.411 C6 C7 #10 H7 37 37 5 0 119.282 -1.289 0.037 -0.030 0.250 H7 C7 #10 C6 5 37 37 0 119.282 -1.289 0.005 -0.005 0.279 C8 C7 #10 H7 37 37 5 0 118.483 -2.088 0.024 -0.032 0.250 H7 C7 #10 C8 5 37 37 0 118.483 -2.088 0.005 -0.008 0.279 C7 C8 #11 C9 37 37 37 0 119.988 0.011 0.024 0.000 -0.411 C9 C8 #11 C7 37 37 37 0 119.988 0.011 0.016 0.000 -0.411 C7 C8 #11 H8 37 37 5 0 119.980 -0.591 0.024 -0.009 0.250 H8 C8 #11 C7 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279 C9 C8 #11 H8 37 37 5 0 120.032 -0.539 0.016 -0.005 0.250 H8 C8 #11 C9 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 119.607 -0.370 0.016 0.006 -0.411 C10 C9 #12 C8 37 37 37 0 119.607 -0.370 0.016 0.006 -0.411 C8 C9 #12 H9 37 37 5 0 120.214 -0.357 0.016 -0.004 0.250 H9 C9 #12 C8 5 37 37 0 120.214 -0.357 0.003 -0.001 0.279 C10 C9 #12 H9 37 37 5 0 120.179 -0.392 0.016 -0.004 0.250 H9 C9 #12 C10 5 37 37 0 120.179 -0.392 0.003 -0.001 0.279 C9 C10 #13 C11 37 37 37 0 120.009 0.032 0.016 -0.001 -0.411 C11 C10 #13 C9 37 37 37 0 120.009 0.032 0.024 -0.001 -0.411 C9 C10 #13 H10 37 37 5 0 120.066 -0.505 0.016 -0.005 0.250 H10 C10 #13 C9 5 37 37 0 120.066 -0.505 0.003 -0.001 0.279 C11 C10 #13 H10 37 37 5 0 119.925 -0.646 0.024 -0.010 0.250 H10 C10 #13 C11 5 37 37 0 119.925 -0.646 0.003 -0.001 0.279 C6 C11 #14 C10 37 37 37 0 122.198 2.221 0.037 -0.086 -0.411 C10 C11 #14 C6 37 37 37 0 122.198 2.221 0.024 -0.055 -0.411 C6 C11 #14 H11 37 37 5 0 119.494 -1.077 0.037 -0.025 0.250 H11 C11 #14 C6 5 37 37 0 119.494 -1.077 0.006 -0.004 0.279 C10 C11 #14 H11 37 37 5 0 118.308 -2.263 0.024 -0.034 0.250 H11 C11 #14 C10 5 37 37 0 118.308 -2.263 0.006 -0.009 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.5931 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #5 7 3 20 10 -0.384 0.000 0.129 O1 C1 N1 C2 #3 7 3 10 20 0.322 0.000 0.129 C2 C1 N1 O1 #1 20 3 10 7 -0.250 0.000 0.129 C1 N1 C3 H1 #17 3 10 20 28 -7.989 0.021 0.015 C1 N1 H1 C3 #4 3 10 28 20 10.041 0.033 0.015 C3 N1 H1 C1 #2 20 10 28 3 -11.267 0.042 0.015 C3 C6 C7 C11 #14 20 37 37 37 0.321 0.000 0.035 C3 C6 C11 C7 #10 20 37 37 37 -0.327 0.000 0.035 C7 C6 C11 C3 #4 37 37 37 20 0.305 0.000 0.035 C6 C7 C8 H7 #22 37 37 37 5 0.093 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 -0.091 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 0.090 0.000 0.015 C7 C8 C9 H8 #23 37 37 37 5 -0.107 0.000 0.015 C7 C8 H8 C9 #12 37 37 5 37 0.107 0.000 0.015 C9 C8 H8 C7 #10 37 37 5 37 -0.107 0.000 0.015 C8 C9 C10 H9 #24 37 37 37 5 -0.213 0.000 0.015 C8 C9 H9 C10 #13 37 37 5 37 0.214 0.000 0.015 C10 C9 H9 C8 #11 37 37 5 37 -0.214 0.000 0.015 C9 C10 C11 H10 #25 37 37 37 5 -0.144 0.000 0.015 C9 C10 H10 C11 #14 37 37 5 37 0.144 0.000 0.015 C11 C10 H10 C9 #12 37 37 5 37 -0.144 0.000 0.015 C6 C11 C10 H11 #26 37 37 37 5 0.000 0.000 0.015 C6 C11 H11 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C11 H11 C6 #9 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0971 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 7 3 20 20 0 174.242 0.000 0.000 0.000 0.000 O1 C1 #2 C2 #3 C4 7 3 20 1 0 52.285 0.266 0.000 0.400 0.400 O1 C1 #2 C2 #3 H2 7 3 20 5 0 -74.579 -0.018 0.000 0.000 -0.131 O1 C1 #2 N1 #5 C3 7 3 10 20 0 -173.880 0.068 0.000 6.000 0.000 O1 C1 #2 N1 #5 H1 7 3 10 28 0 -3.984 0.853 1.168 4.857 -0.341 C1 C2 #3 C3 #4 N1 3 20 20 10 4 4.991 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 C6 3 20 20 37 0 -112.982 0.193 0.000 0.000 0.200 C1 C2 #3 C3 #4 H3 3 20 20 5 0 114.348 0.081 0.000 0.000 0.083 C1 C2 #3 C4 #6 C5 3 20 1 1 0 171.592 0.017 0.000 0.000 0.350 C1 C2 #3 C4 #6 O2 3 20 1 6 0 -71.056 0.029 0.000 0.000 0.350 C1 C2 #3 C4 #6 H4 3 20 1 5 0 47.610 0.036 0.000 0.000 0.350 C1 N1 #5 C3 #4 C2 3 10 20 20 4 -5.729 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C6 3 10 20 37 0 118.002 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 H3 3 10 20 5 0 -116.846 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #5 C3 20 3 10 20 4 5.798 0.061 0.000 6.000 0.000 C2 C1 #2 N1 #5 H1 20 3 10 28 0 175.694 0.034 0.000 6.000 0.000 C2 C3 #4 N1 #5 H1 20 20 10 28 0 -174.391 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #9 C7 20 20 37 37 0 -111.263 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #9 C11 20 20 37 37 0 69.119 0.000 0.000 0.000 0.000 C2 C4 #6 C5 #7 H15 20 1 1 5 0 -62.829 0.002 0.000 0.000 0.300 C2 C4 #6 C5 #7 H25 20 1 1 5 0 58.185 0.001 0.000 0.000 0.300 C2 C4 #6 C5 #7 H35 20 1 1 5 0 176.178 0.003 0.000 0.000 0.300 C2 C4 #6 O2 #8 H5 20 1 6 21 0 168.695 0.017 0.000 0.000 0.200 C3 C2 #3 C1 #2 N1 20 20 3 10 4 -5.374 -0.294 0.000 0.000 -0.300 C3 C2 #3 C4 #6 C5 20 20 1 1 0 72.385 0.036 0.000 0.000 0.350 C3 C2 #3 C4 #6 O2 20 20 1 6 0 -170.262 0.022 0.000 0.000 0.350 C3 C2 #3 C4 #6 H4 20 20 1 5 0 -51.596 0.017 0.000 0.000 0.361 C3 C6 #9 C7 #10 C8 20 37 37 37 0 179.820 0.000 0.000 7.000 0.000 C3 C6 #9 C7 #10 H7 20 37 37 5 0 -0.073 0.000 0.000 7.000 0.000 C3 C6 #9 C11 #14 C10 20 37 37 37 0 -179.823 0.000 0.000 7.000 0.000 C3 C6 #9 C11 #14 H11 20 37 37 5 0 0.181 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 C4 10 3 20 1 0 -127.332 -0.289 0.000 0.000 -0.300 N1 C1 #2 C2 #3 H2 10 3 20 5 0 105.805 -0.260 0.000 0.000 -0.300 N1 C3 #4 C2 #3 C4 10 20 20 1 0 121.255 0.200 0.000 0.000 0.200 N1 C3 #4 C2 #3 H2 10 20 20 5 0 -105.281 0.172 0.000 0.000 0.200 N1 C3 #4 C6 #9 C7 10 20 37 37 0 145.875 0.000 0.000 0.000 0.000 N1 C3 #4 C6 #9 C11 10 20 37 37 0 -33.743 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 C6 1 20 20 37 0 3.282 0.199 0.000 0.000 0.200 C4 C2 #3 C3 #4 H3 1 20 20 5 0 -129.388 0.387 0.067 0.081 0.347 C5 C4 #6 C2 #3 H2 1 1 20 5 0 -61.485 0.001 0.000 0.000 0.350 C5 C4 #6 O2 #8 H5 1 1 6 21 0 -71.376 0.263 0.000 0.270 0.237 O2 C4 #6 C2 #3 H2 6 1 20 5 0 55.867 0.004 0.000 0.000 0.350 O2 C4 #6 C5 #7 H15 6 1 1 5 0 178.999 0.000 -0.654 1.072 0.279 O2 C4 #6 C5 #7 H25 6 1 1 5 0 -59.987 0.313 -0.654 1.072 0.279 O2 C4 #6 C5 #7 H35 6 1 1 5 0 58.006 0.272 -0.654 1.072 0.279 C6 C3 #4 C2 #3 H2 37 20 20 5 0 136.746 0.164 0.000 0.000 0.200 C6 C3 #4 N1 #5 H1 37 20 10 28 0 -50.660 0.000 0.000 0.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.210 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.913 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.219 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 H10 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000 C7 C6 #9 C3 #4 H3 37 37 20 5 0 21.515 0.000 0.000 0.000 0.000 C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.541 0.001 0.000 7.000 0.000 C7 C6 #9 C11 #14 H11 37 37 37 5 0 -179.455 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.536 0.001 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.139 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.695 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H7 37 37 37 5 0 -179.896 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 H11 37 37 37 5 0 179.777 0.000 0.000 7.000 0.000 C10 C9 #12 C8 #11 H8 37 37 37 5 0 -179.733 0.000 0.000 7.000 0.000 C11 C6 #9 C3 #4 H3 37 37 20 5 0 -158.103 0.000 0.000 0.000 0.000 C11 C6 #9 C7 #10 H7 37 37 37 5 0 179.571 0.000 0.000 7.000 0.000 C11 C10 #13 C9 #12 H9 37 37 37 5 0 -179.893 0.000 0.000 7.000 0.000 H2 C2 #3 C3 #4 H3 5 20 20 5 0 4.076 0.419 0.000 0.000 0.424 H2 C2 #3 C4 #6 H4 5 20 1 5 0 174.533 0.007 0.000 0.000 0.344 H3 C3 #4 N1 #5 H1 5 20 10 28 0 74.492 0.000 0.000 0.000 0.000 H4 C4 #6 C5 #7 H15 5 1 1 5 0 61.724 -0.865 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H25 5 1 1 5 0 -177.262 -0.001 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H35 5 1 1 5 0 -59.269 -0.809 0.284 -1.386 0.314 H4 C4 #6 O2 #8 H5 5 1 6 21 0 47.684 0.382 0.596 -0.276 0.346 H7 C7 #10 C8 #11 H8 5 37 37 5 0 -0.019 0.000 0.000 7.000 0.000 H8 C8 #11 C9 #12 H9 5 37 37 5 0 0.021 0.000 0.000 7.000 0.000 H9 C9 #12 C10 #13 H10 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000 H10 C10 #13 C11 #14 H11 5 37 37 5 0 -0.058 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.9831 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -16.804 17.352 42.236 -24.884 -33.900 -0.256 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 3.292 0.021 0.330 -0.309 -14.145 3.747 0.067 C4 #6 O1 #1 3.298 0.018 0.323 -0.306 -11.872 3.747 0.067 C4 #6 N1 #5 3.313 0.123 0.537 -0.413 -13.582 3.914 0.070 C5 #7 C1 #2 3.921 -0.068 0.077 -0.145 0.000 3.961 0.068 C5 #7 C3 #4 3.312 0.142 0.560 -0.418 0.000 3.938 0.068 C5 #7 N1 #5 4.373 -0.051 0.016 -0.067 0.000 3.914 0.070 O2 #8 O1 #1 3.333 -0.065 0.155 -0.220 38.046 3.526 0.076 O2 #8 C1 #2 3.082 0.310 0.833 -0.522 -31.199 3.799 0.067 O2 #8 C3 #4 3.870 -0.066 0.049 -0.115 -14.388 3.771 0.068 O2 #8 N1 #5 4.179 -0.052 0.017 -0.069 34.971 3.742 0.071 C6 #9 O1 #1 4.397 -0.043 0.013 -0.057 4.596 3.916 0.061 C6 #9 C1 #2 3.301 0.348 0.891 -0.543 -4.632 4.095 0.067 C6 #9 C4 #6 3.189 0.565 1.217 -0.652 -2.325 4.075 0.067 C6 #9 C5 #7 3.478 0.091 0.464 -0.373 0.000 4.075 0.067 C7 #10 C1 #2 4.583 -0.048 0.015 -0.064 -6.204 4.095 0.067 C7 #10 C2 #3 3.776 -0.045 0.173 -0.219 -0.517 4.075 0.067 C7 #10 N1 #5 3.802 -0.054 0.153 -0.207 6.352 4.055 0.068 C7 #10 C4 #6 4.105 -0.066 0.061 -0.127 -3.357 4.075 0.067 C7 #10 C5 #7 3.877 -0.059 0.125 -0.184 0.000 4.075 0.067 C8 #11 C3 #4 3.914 -0.062 0.111 -0.173 -3.138 4.075 0.067 C9 #12 C3 #4 4.433 -0.054 0.022 -0.077 -3.700 4.075 0.067 C9 #12 C6 #9 2.845 3.318 4.971 -1.653 1.394 4.193 0.068 C10 #13 C3 #4 3.931 -0.063 0.105 -0.168 -3.125 4.075 0.067 C10 #13 N1 #5 4.437 -0.054 0.021 -0.075 7.272 4.055 0.068 C10 #13 C4 #6 4.644 -0.044 0.012 -0.056 -2.971 4.075 0.067 C10 #13 C7 #10 2.775 4.237 6.172 -1.936 1.983 4.193 0.068 C11 #14 C1 #2 3.655 -0.006 0.275 -0.281 -7.757 4.095 0.067 C11 #14 C2 #3 3.487 0.084 0.451 -0.367 -0.560 4.075 0.067 C11 #14 N1 #5 3.067 0.947 1.776 -0.829 7.851 4.055 0.068 C11 #14 C4 #6 3.563 0.031 0.350 -0.319 -3.860 4.075 0.067 C11 #14 C5 #7 4.077 -0.067 0.066 -0.133 0.000 4.075 0.067 C11 #14 C8 #11 2.776 4.230 6.164 -1.934 1.983 4.193 0.068 H2 #15 O1 #1 3.066 -0.028 0.085 -0.112 0.000 3.280 0.036 H2 #15 N1 #5 2.750 0.312 0.631 -0.319 0.000 3.563 0.030 H2 #15 C5 #7 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H2 #15 O2 #8 2.628 0.256 0.581 -0.325 0.000 3.325 0.035 H2 #15 C6 #9 3.574 -0.020 0.052 -0.072 0.000 3.793 0.025 H3 #16 C1 #2 2.831 0.249 0.526 -0.276 0.000 3.633 0.027 H3 #16 C4 #6 3.464 -0.027 0.046 -0.072 0.000 3.599 0.028 H3 #16 C5 #7 3.796 -0.025 0.014 -0.040 0.000 3.599 0.028 H3 #16 C7 #10 2.742 0.606 1.006 -0.401 0.000 3.793 0.025 H3 #16 C11 #14 3.500 -0.016 0.067 -0.083 0.000 3.793 0.025 H3 #16 H2 #15 2.371 0.133 0.320 -0.186 0.000 2.970 0.022 H1 #17 C2 #3 3.089 -0.028 0.069 -0.097 1.556 3.276 0.033 H1 #17 C6 #9 3.061 -0.008 0.117 -0.125 -3.199 3.403 0.031 H1 #17 C11 #14 3.328 -0.031 0.042 -0.072 -5.456 3.403 0.031 H1 #17 H3 #16 2.755 -0.021 0.025 -0.046 0.000 2.792 0.021 H4 #18 O1 #1 3.376 -0.035 0.025 -0.060 0.000 3.280 0.036 H4 #18 C1 #2 2.786 0.316 0.623 -0.307 0.000 3.633 0.027 H4 #18 C3 #4 2.937 0.115 0.326 -0.210 0.000 3.599 0.028 H4 #18 N1 #5 3.382 -0.026 0.057 -0.083 0.000 3.563 0.030 H4 #18 C6 #9 3.011 0.167 0.387 -0.220 0.000 3.793 0.025 H4 #18 C7 #10 4.048 -0.021 0.011 -0.032 0.000 3.793 0.025 H4 #18 C10 #13 3.916 -0.024 0.016 -0.040 0.000 3.793 0.025 H4 #18 C11 #14 2.937 0.245 0.503 -0.258 0.000 3.793 0.025 H4 #18 H2 #15 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H15 #19 C2 #3 2.811 0.246 0.525 -0.279 0.000 3.599 0.028 H15 #19 C3 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H15 #19 O2 #8 3.346 -0.035 0.033 -0.068 0.000 3.325 0.035 H15 #19 C6 #9 2.838 0.394 0.715 -0.321 0.000 3.793 0.025 H15 #19 C7 #10 2.937 0.245 0.503 -0.258 0.000 3.793 0.025 H15 #19 C8 #11 3.699 -0.024 0.034 -0.058 0.000 3.793 0.025 H15 #19 C11 #14 3.551 -0.019 0.056 -0.076 0.000 3.793 0.025 H15 #19 H4 #18 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H25 #20 C2 #3 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H25 #20 C3 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028 H25 #20 O2 #8 2.637 0.243 0.561 -0.318 0.000 3.325 0.035 H25 #20 H2 #15 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H25 #20 H4 #18 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H35 #21 C2 #3 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H35 #21 O2 #8 2.614 0.280 0.616 -0.336 0.000 3.325 0.035 H35 #21 H4 #18 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H7 #22 C3 #4 2.793 0.271 0.561 -0.290 4.375 3.599 0.028 H7 #22 C9 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H7 #22 C10 #13 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H7 #22 C11 #14 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H7 #22 H3 #16 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H7 #22 H15 #19 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #23 C6 #9 3.437 -0.009 0.084 -0.093 -1.157 3.793 0.025 H8 #23 C10 #13 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H8 #23 C11 #14 3.863 -0.024 0.019 -0.044 -1.910 3.793 0.025 H8 #23 H7 #22 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H9 #24 C6 #9 3.932 -0.023 0.015 -0.039 -1.351 3.793 0.025 H9 #24 C7 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #24 C11 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #24 H8 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #25 C6 #9 3.437 -0.009 0.084 -0.093 -1.157 3.793 0.025 H10 #25 C7 #10 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H10 #25 C8 #11 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025 H10 #25 H9 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #26 C1 #2 3.166 0.016 0.150 -0.134 8.937 3.633 0.027 H11 #26 C2 #3 3.394 -0.023 0.059 -0.082 0.767 3.599 0.028 H11 #26 C3 #4 2.838 0.212 0.474 -0.262 4.307 3.599 0.028 H11 #26 N1 #5 2.786 0.257 0.550 -0.293 -11.506 3.563 0.030 H11 #26 C4 #6 3.459 -0.026 0.046 -0.073 3.974 3.599 0.028 H11 #26 C7 #10 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H11 #26 C8 #11 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H11 #26 C9 #12 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025 H11 #26 H4 #18 2.694 -0.009 0.073 -0.082 0.000 2.970 0.022 H11 #26 H10 #25 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H5 #27 C2 #3 3.229 -0.033 0.040 -0.073 1.610 3.276 0.033 H5 #27 C5 #7 2.614 0.205 0.491 -0.286 0.000 3.276 0.033 H5 #27 H4 #18 2.212 0.148 0.339 -0.191 0.000 2.792 0.021 H5 #27 H35 #21 2.439 0.010 0.112 -0.102 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEXGIW : N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 9909908401 MOL halgren O E = -59.8609 G = 7.64E-07 MMFF94S New Structure Name/Conformational Index: DEXGIW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1 C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64 C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7 N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061 C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150 C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570 N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000 N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -59.86089 Bond Stretching 0.91745 Angle Bending 5.36632 Out-of-Plane Bending 0.17414 Stretch-Bend -0.00347 Bond Torsion Rotatable Bonds 0.94243 Ring Bonds 0.49149 Total Torsion 1.43392 Nonbonded vdW Repulsion 35.78795 vdW Attraction -20.95243 Net vdW 14.83552 Electrostatic -82.58477 RMS gradient = 4.27E-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 1.373 1.369 0.004 0.006 5.829 N1 #1 C9 #10 10 63 0 1.376 1.369 0.007 0.021 6.137 N1 #1 H1 #16 10 28 0 1.018 1.015 0.003 0.005 6.663 C2 #2 O2 #3 3 7 0 1.229 1.222 0.007 0.047 12.950 C2 #2 C3 #4 3 1 0 1.517 1.492 0.025 0.177 4.190 C3 #4 C4 #5 1 1 0 1.516 1.508 0.008 0.021 4.258 C3 #4 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #4 H32 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #5 N5 #6 1 39 0 1.448 1.445 0.003 0.004 6.114 C4 #5 H41 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #5 H42 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 N5 #6 C6 #7 39 63 0 1.361 1.364 -0.003 0.004 6.301 N5 #6 C9 #10 39 63 0 1.366 1.364 0.002 0.002 6.301 C6 #7 C7 #8 63 64 0 1.381 1.377 0.004 0.008 7.118 C6 #7 H6 #21 63 5 0 1.083 1.080 0.003 0.003 5.531 C7 #8 C8 #9 64 64 0 1.435 1.418 0.017 0.085 4.313 C7 #8 H7 #22 64 5 0 1.082 1.080 0.002 0.002 5.506 C8 #9 C9 #10 64 63 0 1.386 1.377 0.009 0.038 7.118 C8 #9 C10 #11 64 3 1 1.463 1.431 0.032 0.373 5.288 C10 #11 O10 #12 3 7 0 1.229 1.222 0.007 0.043 12.950 C10 #11 N11 #13 3 10 0 1.374 1.369 0.005 0.009 5.829 N11 #13 C12 #14 10 3 0 1.364 1.369 -0.005 0.012 5.829 N11 #13 H11 #23 10 28 0 1.006 1.015 -0.009 0.038 6.663 C12 #14 O13 #15 3 7 0 1.225 1.222 0.003 0.009 12.950 C12 #14 H12 #24 3 5 0 1.102 1.101 0.001 0.001 4.650 TOTAL BOND STRAIN ENERGY = 0.9174 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C9 3 10 63 0 122.192 115.381 6.811 1.057 1.091 C2 N1 #1 H1 3 10 28 0 118.288 120.277 -1.989 0.051 0.575 C9 N1 #1 H1 63 10 28 0 119.520 118.099 1.421 0.028 0.640 N1 C2 #2 O2 10 3 7 0 121.418 127.152 -5.734 0.680 0.907 N1 C2 #2 C3 10 3 1 0 116.853 112.735 4.118 0.355 0.984 O2 C2 #2 C3 7 3 1 0 121.548 124.410 -2.862 0.172 0.938 C2 C3 #4 C4 3 1 1 0 112.056 107.517 4.539 0.340 0.777 C2 C3 #4 H31 3 1 5 0 109.240 108.385 0.855 0.010 0.650 C2 C3 #4 H32 3 1 5 0 107.100 108.385 -1.285 0.024 0.650 C4 C3 #4 H31 1 1 5 0 109.992 110.549 -0.557 0.004 0.636 C4 C3 #4 H32 1 1 5 0 110.291 110.549 -0.258 0.001 0.636 H31 C3 #4 H32 5 1 5 0 108.040 108.836 -0.796 0.007 0.516 C3 C4 #5 N5 1 1 39 0 110.627 109.170 1.457 0.043 0.927 C3 C4 #5 H41 1 1 5 0 111.015 110.549 0.466 0.003 0.636 C3 C4 #5 H42 1 1 5 0 111.072 110.549 0.523 0.004 0.636 N5 C4 #5 H41 39 1 5 0 108.560 106.299 2.261 0.089 0.811 N5 C4 #5 H42 39 1 5 0 106.461 106.299 0.162 0.000 0.811 H41 C4 #5 H42 5 1 5 0 108.963 108.836 0.127 0.000 0.516 C4 N5 #6 C6 1 39 63 0 127.700 123.380 4.320 0.339 0.854 C4 N5 #6 C9 1 39 63 0 121.840 123.380 -1.540 0.045 0.854 C6 N5 #6 C9 63 39 63 0 110.303 109.599 0.704 0.012 1.152 N5 C6 #7 C7 39 63 64 0 107.189 107.255 -0.066 0.000 0.813 N5 C6 #7 H6 39 63 5 0 121.781 121.127 0.654 0.006 0.617 C7 C6 #7 H6 64 63 5 0 131.019 131.721 -0.702 0.006 0.577 C6 C7 #8 C8 63 64 64 0 108.379 108.239 0.140 0.000 0.866 C6 C7 #8 H7 63 64 5 0 123.862 126.170 -2.308 0.059 0.501 C8 C7 #8 H7 64 64 5 0 127.753 127.405 0.348 0.001 0.546 C7 C8 #9 C9 64 64 63 0 105.380 108.239 -2.859 0.158 0.866 C7 C8 #9 C10 64 64 3 1 130.330 128.286 2.044 0.070 0.774 C9 C8 #9 C10 63 64 3 1 124.290 124.890 -0.600 0.007 0.828 N1 C9 #10 N5 10 63 39 0 120.518 120.356 0.162 0.001 1.084 N1 C9 #10 C8 10 63 64 0 130.743 128.750 1.993 0.074 0.867 N5 C9 #10 C8 39 63 64 0 108.716 107.255 1.461 0.038 0.813 C8 C10 #11 O10 64 3 7 1 121.945 124.133 -2.188 0.114 1.071 C8 C10 #11 N11 64 3 10 1 114.971 113.233 1.738 0.072 1.098 O10 C10 #11 N11 7 3 10 0 123.084 127.152 -4.068 0.338 0.907 C10 N11 #13 C12 3 10 3 0 123.576 120.274 3.302 0.166 0.709 C10 N11 #13 H11 3 10 28 0 121.164 120.277 0.887 0.010 0.575 C12 N11 #13 H11 3 10 28 0 115.260 120.277 -5.017 0.328 0.575 N11 C12 #14 O13 10 3 7 0 122.343 127.152 -4.809 0.475 0.907 N11 C12 #14 H12 10 3 5 0 114.796 111.761 3.035 0.173 0.874 O13 C12 #14 H12 7 3 5 0 122.861 123.439 -0.578 0.005 0.670 TOTAL ANGLE STRAIN ENERGY = 5.3663 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C9 3 10 63 0 122.192 6.811 0.004 0.019 0.300 C9 N1 #1 C2 63 10 3 0 122.192 6.811 0.007 0.036 0.300 C2 N1 #1 H1 3 10 28 0 118.288 -1.989 0.004 -0.003 0.137 H1 N1 #1 C2 28 10 3 0 118.288 -1.989 0.003 -0.001 0.066 C9 N1 #1 H1 63 10 28 0 119.520 1.421 0.007 0.007 0.300 H1 N1 #1 C9 28 10 63 0 119.520 1.421 0.003 0.001 0.100 N1 C2 #2 O2 10 3 7 0 121.418 -5.734 0.004 -0.019 0.353 O2 C2 #2 N1 7 3 10 0 121.418 -5.734 0.007 -0.080 0.771 N1 C2 #2 C3 10 3 1 0 116.853 4.118 0.004 0.028 0.732 C3 C2 #2 N1 1 3 10 0 116.853 4.118 0.025 0.057 0.223 O2 C2 #2 C3 7 3 1 0 121.548 -2.862 0.007 -0.044 0.856 C3 C2 #2 O2 1 3 7 0 121.548 -2.862 0.025 -0.027 0.154 C2 C3 #4 C4 3 1 1 0 112.056 4.539 0.025 0.026 0.092 C4 C3 #4 C2 1 1 3 0 112.056 4.539 0.008 0.020 0.211 C2 C3 #4 H31 3 1 5 0 109.240 0.855 0.025 0.008 0.157 H31 C3 #4 C2 5 1 3 0 109.240 0.855 0.002 0.000 0.115 C2 C3 #4 H32 3 1 5 0 107.100 -1.285 0.025 -0.013 0.157 H32 C3 #4 C2 5 1 3 0 107.100 -1.285 0.004 -0.001 0.115 C4 C3 #4 H31 1 1 5 0 109.992 -0.557 0.008 -0.003 0.227 H31 C3 #4 C4 5 1 1 0 109.992 -0.557 0.002 0.000 0.070 C4 C3 #4 H32 1 1 5 0 110.291 -0.258 0.008 -0.001 0.227 H32 C3 #4 C4 5 1 1 0 110.291 -0.258 0.004 0.000 0.070 H31 C3 #4 H32 5 1 5 0 108.040 -0.796 0.002 0.000 0.115 H32 C3 #4 H31 5 1 5 0 108.040 -0.796 0.004 -0.001 0.115 C3 C4 #5 N5 1 1 39 0 110.627 1.457 0.008 0.004 0.144 N5 C4 #5 C3 39 1 1 0 110.627 1.457 0.003 0.007 0.595 C3 C4 #5 H41 1 1 5 0 111.015 0.466 0.008 0.002 0.227 H41 C4 #5 C3 5 1 1 0 111.015 0.466 0.002 0.000 0.070 C3 C4 #5 H42 1 1 5 0 111.072 0.523 0.008 0.003 0.227 H42 C4 #5 C3 5 1 1 0 111.072 0.523 0.003 0.000 0.070 N5 C4 #5 H41 39 1 5 0 108.560 2.261 0.003 0.011 0.607 H41 C4 #5 N5 5 1 39 0 108.560 2.261 0.002 0.001 0.092 N5 C4 #5 H42 39 1 5 0 106.461 0.162 0.003 0.001 0.607 H42 C4 #5 N5 5 1 39 0 106.461 0.162 0.003 0.000 0.092 H41 C4 #5 H42 5 1 5 0 108.963 0.127 0.002 0.000 0.115 H42 C4 #5 H41 5 1 5 0 108.963 0.127 0.003 0.000 0.115 C4 N5 #6 C6 1 39 63 0 127.700 4.320 0.003 0.011 0.313 C6 N5 #6 C4 63 39 1 0 127.700 4.320 -0.003 -0.016 0.500 C4 N5 #6 C9 1 39 63 0 121.840 -1.540 0.003 -0.004 0.313 C9 N5 #6 C4 63 39 1 0 121.840 -1.540 0.002 -0.004 0.500 C6 N5 #6 C9 63 39 63 0 110.303 0.704 -0.003 -0.002 0.469 C9 N5 #6 C6 63 39 63 0 110.303 0.704 0.002 0.002 0.469 N5 C6 #7 C7 39 63 64 0 107.189 -0.066 -0.003 0.000 0.422 C7 C6 #7 N5 64 63 39 0 107.189 -0.066 0.004 0.000 0.409 N5 C6 #7 H6 39 63 5 0 121.781 0.654 -0.003 -0.003 0.654 H6 C6 #7 N5 5 63 39 0 121.781 0.654 0.003 0.000 0.009 C7 C6 #7 H6 64 63 5 0 131.019 -0.702 0.004 -0.003 0.370 H6 C6 #7 C7 5 63 64 0 131.019 -0.702 0.003 0.000 0.055 C6 C7 #8 C8 63 64 64 0 108.379 0.140 0.004 0.000 0.206 C8 C7 #8 C6 64 64 63 0 108.379 0.140 0.017 0.000 0.030 C6 C7 #8 H7 63 64 5 0 123.862 -2.308 0.004 -0.008 0.345 H7 C7 #8 C6 5 64 63 0 123.862 -2.308 0.002 -0.001 0.086 C8 C7 #8 H7 64 64 5 0 127.753 0.348 0.017 0.005 0.369 H7 C7 #8 C8 5 64 64 0 127.753 0.348 0.002 0.000 0.085 C7 C8 #9 C9 64 64 63 0 105.380 -2.859 0.017 -0.004 0.030 C9 C8 #9 C7 63 64 64 0 105.380 -2.859 0.009 -0.013 0.206 C7 C8 #9 C10 64 64 3 1 130.330 2.044 0.017 0.026 0.300 C10 C8 #9 C7 3 64 64 1 130.330 2.044 0.032 0.050 0.300 C9 C8 #9 C10 63 64 3 1 124.290 -0.600 0.009 -0.004 0.300 C10 C8 #9 C9 3 64 63 1 124.290 -0.600 0.032 -0.015 0.300 N1 C9 #10 N5 10 63 39 0 120.518 0.162 0.007 0.001 0.300 N5 C9 #10 N1 39 63 10 0 120.518 0.162 0.002 0.000 0.300 N1 C9 #10 C8 10 63 64 0 130.743 1.993 0.007 0.010 0.300 C8 C9 #10 N1 64 63 10 0 130.743 1.993 0.009 0.013 0.300 N5 C9 #10 C8 39 63 64 0 108.716 1.461 0.002 0.003 0.422 C8 C9 #10 N5 64 63 39 0 108.716 1.461 0.009 0.013 0.409 C8 C10 #11 O10 64 3 7 2 121.945 -2.188 0.032 -0.053 0.300 O10 C10 #11 C8 7 3 64 2 121.945 -2.188 0.007 -0.011 0.300 C8 C10 #11 N11 64 3 10 2 114.971 1.738 0.032 0.042 0.300 N11 C10 #11 C8 10 3 64 2 114.971 1.738 0.005 0.006 0.300 O10 C10 #11 N11 7 3 10 0 123.084 -4.068 0.007 -0.054 0.771 N11 C10 #11 O10 10 3 7 0 123.084 -4.068 0.005 -0.017 0.353 C10 N11 #13 C12 3 10 3 0 123.576 3.302 0.005 -0.009 -0.219 C12 N11 #13 C10 3 10 3 0 123.576 3.302 -0.005 0.010 -0.219 C10 N11 #13 H11 3 10 28 0 121.164 0.887 0.005 0.001 0.137 H11 N11 #13 C10 28 10 3 0 121.164 0.887 -0.009 -0.001 0.066 C12 N11 #13 H11 3 10 28 0 115.260 -5.017 -0.005 0.009 0.137 H11 N11 #13 C12 28 10 3 0 115.260 -5.017 -0.009 0.007 0.066 N11 C12 #14 O13 10 3 7 0 122.343 -4.809 -0.005 0.023 0.353 O13 C12 #14 N11 7 3 10 0 122.343 -4.809 0.003 -0.029 0.771 N11 C12 #14 H12 10 3 5 0 114.796 3.035 -0.005 -0.025 0.619 H12 C12 #14 N11 5 3 10 0 114.796 3.035 0.001 0.002 0.169 O13 C12 #14 H12 7 3 5 0 122.861 -0.578 0.003 -0.004 0.805 H12 C12 #14 O13 5 3 7 0 122.861 -0.578 0.001 0.000 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0035 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C9 H1 #16 3 10 63 28 0.000 0.000 0.015 C2 N1 H1 C9 #10 3 10 28 63 0.000 0.000 0.015 C9 N1 H1 C2 #2 63 10 28 3 0.000 0.000 0.015 N1 C2 O2 C3 #4 10 3 7 1 -4.299 0.052 0.129 N1 C2 C3 O2 #3 10 3 1 7 4.112 0.048 0.129 O2 C2 C3 N1 #1 7 3 1 10 -4.305 0.052 0.129 C4 N5 C6 C9 #10 1 39 63 63 4.262 0.005 0.012 C4 N5 C9 C6 #7 1 39 63 63 -3.969 0.004 0.012 C6 N5 C9 C4 #5 63 39 63 1 3.594 0.003 0.012 N5 C6 C7 H6 #21 39 63 64 5 -0.911 0.000 0.019 N5 C6 H6 C7 #8 39 63 5 64 1.023 0.000 0.019 C7 C6 H6 N5 #6 64 63 5 39 -1.153 0.001 0.019 C6 C7 C8 H7 #22 63 64 64 5 -0.708 0.000 0.006 C6 C7 H7 C8 #9 63 64 5 64 0.809 0.000 0.006 C8 C7 H7 C6 #7 64 64 5 63 -0.850 0.000 0.006 C7 C8 C9 C10 #11 64 64 63 3 0.241 0.000 0.040 C7 C8 C10 C9 #10 64 64 3 63 -0.304 0.000 0.040 C9 C8 C10 C7 #8 63 64 3 64 0.281 0.000 0.040 N1 C9 N5 C8 #9 10 63 39 64 1.484 0.002 0.050 N1 C9 C8 N5 #6 10 63 64 39 -1.688 0.003 0.050 N5 C9 C8 N1 #1 39 63 64 10 1.350 0.002 0.050 C8 C10 O10 N11 #13 64 3 7 10 0.000 0.000 0.116 C8 C10 N11 O10 #12 64 3 10 7 0.000 0.000 0.116 O10 C10 N11 C8 #9 7 3 10 64 0.000 0.000 0.116 C10 N11 C12 H11 #23 3 10 3 28 0.169 0.000 0.015 C10 N11 H11 C12 #14 3 10 28 3 -0.165 0.000 0.015 C12 N11 H11 C10 #11 3 10 28 3 0.156 0.000 0.015 N11 C12 O13 H12 #24 10 3 7 5 0.000 0.000 0.102 N11 C12 H12 O13 #15 10 3 5 7 0.000 0.000 0.102 O13 C12 H12 N11 #13 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1741 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #4 C4 10 3 1 1 0 35.968 0.080 -0.763 1.244 0.986 N1 C2 #2 C3 #4 H31 10 3 1 5 0 158.117 0.188 -0.687 1.244 0.136 N1 C2 #2 C3 #4 H32 10 3 1 5 0 -85.104 0.913 -0.687 1.244 0.136 N1 C9 #10 N5 #6 C4 10 63 39 1 0 -4.527 0.025 0.000 4.000 0.000 N1 C9 #10 N5 #6 C6 10 63 39 63 0 179.705 0.000 0.000 4.000 0.000 N1 C9 #10 C8 #9 C7 10 63 64 64 0 -179.979 0.000 0.000 7.000 0.000 N1 C9 #10 C8 #9 C10 10 63 64 3 0 -0.270 0.000 0.000 7.000 0.000 C2 N1 #1 C9 #10 N5 3 10 63 39 0 -8.237 0.123 0.000 6.000 0.000 C2 N1 #1 C9 #10 C8 3 10 63 64 0 173.722 0.072 0.000 6.000 0.000 C2 C3 #4 C4 #5 N5 3 1 1 39 0 -45.320 0.042 0.000 0.000 0.300 C2 C3 #4 C4 #5 H41 3 1 1 5 0 -165.914 0.000 -0.256 0.058 0.000 C2 C3 #4 C4 #5 H42 3 1 1 5 0 72.681 -0.113 -0.256 0.058 0.000 O2 C2 #2 N1 #1 C9 7 3 10 63 0 175.923 0.030 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 -4.106 0.854 1.168 4.857 -0.341 O2 C2 #2 C3 #4 C4 7 3 1 1 0 -148.858 0.269 0.825 0.139 0.325 O2 C2 #2 C3 #4 H31 7 3 1 5 0 -26.709 0.520 0.659 -1.407 0.308 O2 C2 #2 C3 #4 H32 7 3 1 5 0 90.070 -0.923 0.659 -1.407 0.308 C3 C2 #2 N1 #1 C9 1 3 10 63 0 -8.896 0.143 0.000 6.000 0.000 C3 C2 #2 N1 #1 H1 1 3 10 28 0 171.074 0.212 -0.259 5.934 1.326 C3 C4 #5 N5 #6 C6 1 1 39 63 0 -153.390 -0.039 0.000 -0.080 -0.056 C3 C4 #5 N5 #6 C9 1 1 39 63 0 31.629 -0.048 0.000 -0.080 -0.056 C4 N5 #6 C6 #7 C7 1 39 63 64 0 -174.358 0.039 0.000 4.000 0.000 C4 N5 #6 C6 #7 H6 1 39 63 5 0 4.571 0.025 0.000 4.000 0.000 C4 N5 #6 C9 #10 C8 1 39 63 64 0 173.905 0.045 0.000 4.000 0.000 N5 C4 #5 C3 #4 H31 39 1 1 5 0 -167.039 0.031 0.000 0.000 0.278 N5 C4 #5 C3 #4 H32 39 1 1 5 0 73.892 0.035 0.000 0.000 0.278 N5 C6 #7 C7 #8 C8 39 63 64 64 0 0.059 0.000 0.000 7.000 0.000 N5 C6 #7 C7 #8 H7 39 63 64 5 0 179.206 0.001 0.000 7.000 0.000 N5 C9 #10 N1 #1 H1 39 63 10 28 0 171.792 0.122 0.000 6.000 0.000 N5 C9 #10 C8 #9 C7 39 63 64 64 0 1.803 0.007 0.000 7.000 0.000 N5 C9 #10 C8 #9 C10 39 63 64 3 0 -178.488 0.005 0.000 7.000 0.000 C6 N5 #6 C4 #5 H41 63 39 1 5 0 -31.344 -0.053 0.000 0.000 -0.113 C6 N5 #6 C4 #5 H42 63 39 1 5 0 85.826 -0.044 0.000 0.000 -0.113 C6 N5 #6 C9 #10 C8 63 39 63 64 0 -1.862 0.004 0.000 4.000 0.000 C6 C7 #8 C8 #9 C9 63 64 64 63 0 -1.146 0.003 0.000 7.000 0.000 C6 C7 #8 C8 #9 C10 63 64 64 3 0 179.169 0.001 0.000 7.000 0.000 C7 C6 #7 N5 #6 C9 64 63 39 63 0 1.098 0.001 0.000 4.000 0.000 C7 C8 #9 C10 #11 O10 64 64 3 7 1 -177.899 0.003 0.000 2.500 0.000 C7 C8 #9 C10 #11 N11 64 64 3 10 1 2.080 0.003 0.000 2.500 0.000 C8 C7 #8 C6 #7 H6 64 64 63 5 0 -178.734 0.003 0.000 7.000 0.000 C8 C9 #10 N1 #1 H1 64 63 10 28 0 -6.248 0.071 0.000 6.000 0.000 C8 C10 #11 N11 #13 C12 64 3 10 3 2 -179.807 0.000 0.000 6.000 0.000 C8 C10 #11 N11 #13 H11 64 3 10 28 2 0.391 0.000 0.000 6.000 0.000 C9 N5 #6 C4 #5 H41 63 39 1 5 0 153.674 -0.046 0.000 0.000 -0.113 C9 N5 #6 C4 #5 H42 63 39 1 5 0 -89.156 -0.054 0.000 0.000 -0.113 C9 N5 #6 C6 #7 H6 63 39 63 5 0 -179.973 0.000 0.000 4.000 0.000 C9 C8 #9 C7 #8 H7 63 64 64 5 0 179.749 0.000 0.000 7.000 0.000 C9 C8 #9 C10 #11 O10 63 64 3 7 1 2.470 0.005 0.000 2.500 0.000 C9 C8 #9 C10 #11 N11 63 64 3 10 1 -177.552 0.005 0.000 2.500 0.000 C10 C8 #9 C7 #8 H7 3 64 64 5 0 0.065 0.000 0.000 7.000 0.000 C10 N11 #13 C12 #14 O13 3 10 3 7 0 -179.906 0.000 0.733 -0.543 -0.163 C10 N11 #13 C12 #14 H12 3 10 3 5 0 0.107 -0.471 -0.705 5.383 0.234 O10 C10 #11 N11 #13 C12 7 3 10 3 0 0.172 0.570 0.733 -0.543 -0.163 O10 C10 #11 N11 #13 H11 7 3 10 28 0 -179.631 0.000 1.168 4.857 -0.341 O13 C12 #14 N11 #13 H11 7 3 10 28 0 -0.093 0.827 1.168 4.857 -0.341 H31 C3 #4 C4 #5 H41 5 1 1 5 0 72.367 -1.042 0.284 -1.386 0.314 H31 C3 #4 C4 #5 H42 5 1 1 5 0 -49.038 -0.530 0.284 -1.386 0.314 H32 C3 #4 C4 #5 H41 5 1 1 5 0 -46.701 -0.458 0.284 -1.386 0.314 H32 C3 #4 C4 #5 H42 5 1 1 5 0 -168.106 -0.026 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H7 5 63 64 5 0 0.413 0.000 0.000 7.000 0.000 H11 N11 #13 C12 #14 H12 28 10 3 5 0 179.920 0.000 -0.417 5.981 0.511 TOTAL TORSION STRAIN ENERGY = 1.4339 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -66.807 14.836 35.788 -20.952 -82.585 0.942 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.831 1.710 2.845 -1.135 -10.916 3.914 0.070 C4 #5 O2 #3 3.611 -0.063 0.106 -0.169 -9.910 3.747 0.067 N5 #6 C2 #2 2.806 2.311 3.655 -1.345 2.362 3.984 0.070 N5 #6 O2 #3 4.029 -0.060 0.029 -0.089 -2.209 3.776 0.068 C6 #7 N1 #1 3.535 0.038 0.370 -0.332 10.350 4.055 0.068 C6 #7 C2 #2 4.149 -0.066 0.057 -0.123 -13.571 4.095 0.067 C6 #7 C3 #4 3.719 -0.033 0.209 -0.242 -1.216 4.075 0.067 C7 #8 N1 #1 3.603 0.001 0.294 -0.293 5.052 4.055 0.068 C7 #8 C2 #2 4.594 -0.048 0.015 -0.063 -6.103 4.095 0.067 C7 #8 C3 #4 4.572 -0.048 0.015 -0.063 -0.657 4.075 0.067 C7 #8 C4 #5 3.621 0.001 0.289 -0.287 -2.601 4.075 0.067 C8 #9 C2 #2 3.735 -0.032 0.212 -0.244 -3.220 4.095 0.067 C8 #9 C3 #4 4.157 -0.065 0.051 -0.117 -0.414 4.075 0.067 C8 #9 C4 #5 3.616 0.004 0.293 -0.290 -1.493 4.075 0.067 C9 #10 O2 #3 3.526 -0.016 0.225 -0.241 3.477 3.916 0.061 C9 #10 C3 #4 2.804 2.822 4.306 -1.484 -0.466 4.075 0.067 C10 #11 N1 #1 3.113 0.507 1.148 -0.641 -27.854 3.938 0.070 C10 #11 C2 #2 4.477 -0.048 0.015 -0.063 29.885 3.984 0.068 C10 #11 N5 #6 3.644 -0.036 0.214 -0.250 2.298 3.984 0.070 C10 #11 C6 #7 3.718 -0.027 0.224 -0.251 -14.274 4.095 0.067 O10 #12 N1 #1 2.915 0.574 1.250 -0.676 31.533 3.717 0.070 O10 #12 C2 #2 4.240 -0.047 0.014 -0.061 -25.107 3.776 0.066 O10 #12 N5 #6 4.218 -0.050 0.016 -0.066 -2.111 3.776 0.068 O10 #12 C7 #8 3.717 -0.053 0.118 -0.171 5.653 3.916 0.061 O10 #12 C9 #10 2.896 1.133 1.991 -0.857 4.221 3.916 0.061 N11 #13 N1 #1 4.464 -0.047 0.012 -0.058 17.809 3.890 0.072 N11 #13 C6 #7 4.305 -0.060 0.031 -0.092 11.269 4.055 0.068 N11 #13 C7 #8 2.976 1.393 2.398 -1.005 6.049 4.055 0.068 N11 #13 C9 #10 3.699 -0.033 0.214 -0.247 2.851 4.055 0.068 C12 #14 C7 #8 4.335 -0.060 0.032 -0.092 -6.475 4.095 0.067 C12 #14 C8 #9 3.688 -0.018 0.247 -0.265 -3.266 4.095 0.067 C12 #14 O10 #12 2.801 1.180 2.088 -0.908 -28.385 3.776 0.066 O13 #15 C10 #11 3.532 -0.051 0.153 -0.203 -28.380 3.776 0.066 O13 #15 O10 #12 4.024 -0.048 0.012 -0.060 26.481 3.493 0.076 H1 #16 O2 #3 2.502 -0.019 0.014 -0.033 -20.585 2.443 0.019 H1 #16 C3 #4 3.389 -0.032 0.021 -0.053 1.634 3.276 0.033 H1 #16 N5 #6 3.293 -0.034 0.035 -0.069 1.312 3.299 0.034 H1 #16 C8 #9 2.789 0.119 0.347 -0.228 -2.792 3.403 0.031 H1 #16 C10 #11 2.880 0.017 0.175 -0.158 30.022 3.299 0.033 H1 #16 O10 #12 2.299 -0.016 0.041 -0.057 -29.809 2.443 0.019 H31 #17 N1 #1 3.340 -0.023 0.067 -0.091 0.000 3.563 0.030 H31 #17 O2 #3 2.566 0.309 0.665 -0.355 0.000 3.280 0.036 H31 #17 N5 #6 3.373 -0.020 0.072 -0.092 0.000 3.633 0.028 H31 #17 C9 #10 3.816 -0.024 0.023 -0.047 0.000 3.793 0.025 H32 #18 N1 #1 2.903 0.126 0.351 -0.225 0.000 3.563 0.030 H32 #18 O2 #3 2.892 0.008 0.172 -0.164 0.000 3.280 0.036 H32 #18 N5 #6 2.813 0.283 0.581 -0.298 0.000 3.633 0.028 H32 #18 C6 #7 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H32 #18 C9 #10 3.153 0.069 0.232 -0.163 0.000 3.793 0.025 H41 #19 N1 #1 3.823 -0.026 0.012 -0.037 0.000 3.563 0.030 H41 #19 C2 #2 3.457 -0.024 0.051 -0.076 0.000 3.633 0.027 H41 #19 C6 #7 2.691 0.751 1.203 -0.452 0.000 3.793 0.025 H41 #19 C7 #8 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025 H41 #19 C9 #10 3.304 0.014 0.135 -0.121 0.000 3.793 0.025 H41 #19 H31 #17 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H41 #19 H32 #18 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H42 #20 N1 #1 3.208 -0.008 0.110 -0.118 0.000 3.563 0.030 H42 #20 C2 #2 2.884 0.186 0.432 -0.246 0.000 3.633 0.027 H42 #20 C6 #7 2.969 0.209 0.449 -0.241 0.000 3.793 0.025 H42 #20 C7 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025 H42 #20 C8 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H42 #20 C9 #10 2.926 0.259 0.523 -0.264 0.000 3.793 0.025 H42 #20 H31 #17 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H42 #20 H32 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #21 C4 #5 2.827 0.225 0.494 -0.269 3.319 3.599 0.028 H6 #21 C8 #9 3.349 0.004 0.115 -0.111 -0.945 3.793 0.025 H6 #21 C9 #10 3.261 0.026 0.158 -0.131 -0.988 3.793 0.025 H6 #21 H41 #19 2.595 0.010 0.114 -0.104 0.000 2.970 0.022 H7 #22 N5 #6 3.245 -0.003 0.116 -0.119 0.540 3.633 0.028 H7 #22 C9 #10 3.298 0.016 0.138 -0.122 -0.977 3.793 0.025 H7 #22 C10 #11 3.056 0.058 0.227 -0.169 8.613 3.633 0.027 H7 #22 N11 #13 2.895 0.134 0.363 -0.229 -8.288 3.563 0.030 H7 #22 H6 #21 2.696 -0.009 0.072 -0.081 2.041 2.970 0.022 H11 #23 C7 #8 2.606 0.368 0.721 -0.353 -6.939 3.403 0.031 H11 #23 C8 #9 2.555 0.482 0.882 -0.401 -3.042 3.403 0.031 H11 #23 O13 #15 2.452 -0.019 0.018 -0.037 -20.996 2.443 0.019 H11 #23 H7 #22 2.190 0.173 0.377 -0.204 8.226 2.792 0.021 H12 #24 C8 #9 4.033 -0.022 0.011 -0.033 -0.420 3.793 0.025 H12 #24 C10 #11 2.590 0.794 1.284 -0.489 4.053 3.633 0.027 H12 #24 O10 #12 2.454 0.581 1.054 -0.473 -4.535 3.280 0.036 H12 #24 H11 #23 2.956 -0.019 0.010 -0.029 1.839 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DHOADS01: 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE 9909908401 MOL halgren O E = 38.0800 G = 7.69E-07 MMFF94S New Structure Name/Conformational Index: DHOADS01 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 15 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2 C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38 N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6 O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410 C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288 C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567 N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560 O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400 H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000 O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.08002 Bond Stretching 2.16238 Angle Bending 13.28667 Out-of-Plane Bending 0.00556 Stretch-Bend -0.42532 Bond Torsion Rotatable Bonds 1.00526 Ring Bonds -0.94183 Total Torsion 0.06343 Nonbonded vdW Repulsion 42.43517 vdW Attraction -24.88588 Net vdW 17.54929 Electrostatic 5.43801 RMS gradient = 2.95E-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 N1 #11 37 38 0 1.351 1.333 0.018 0.125 5.737 C1 #1 N2 #12 37 38 0 1.349 1.333 0.016 0.108 5.737 C1 #1 H1 #18 37 5 0 1.087 1.084 0.003 0.002 5.306 C2 #2 C3 #3 63 64 0 1.386 1.377 0.009 0.037 7.118 C2 #2 N2 #12 63 38 0 1.344 1.330 0.014 0.094 7.299 C2 #2 N5 #15 63 39 0 1.369 1.364 0.005 0.010 6.301 C3 #3 C4 #4 64 37 0 1.405 1.379 0.026 0.287 6.161 C3 #3 N4 #14 64 66 0 1.381 1.369 0.012 0.045 4.456 C4 #4 N1 #11 37 38 0 1.353 1.333 0.020 0.161 5.737 C4 #4 N3 #13 37 40 0 1.376 1.398 -0.022 0.230 6.168 C5 #5 N4 #14 63 66 0 1.317 1.313 0.004 0.012 8.326 C5 #5 N5 #15 63 39 0 1.369 1.364 0.005 0.013 6.301 C5 #5 H4 #21 63 5 0 1.083 1.080 0.003 0.003 5.531 C6 #6 C7 #7 1 2 0 1.488 1.482 0.006 0.010 4.539 C6 #6 N5 #15 1 39 0 1.451 1.445 0.006 0.014 6.114 C6 #6 O1 #16 1 6 0 1.448 1.418 0.030 0.308 5.047 C6 #6 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #7 C8 #8 2 2 0 1.332 1.333 -0.001 0.001 9.505 C7 #7 H6 #23 2 5 0 1.081 1.083 -0.002 0.002 5.170 C8 #8 C9 #9 2 1 0 1.486 1.482 0.004 0.005 4.539 C8 #8 H7 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170 C9 #9 C10 #10 1 1 0 1.531 1.508 0.023 0.161 4.258 C9 #9 O1 #16 1 6 0 1.452 1.418 0.034 0.384 5.047 C9 #9 H8 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #10 O2 #17 1 6 0 1.428 1.418 0.010 0.038 5.047 C10 #10 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 N3 #13 H2 #19 40 28 0 1.007 1.018 -0.011 0.061 6.576 N3 #13 H3 #20 40 28 0 1.010 1.018 -0.008 0.032 6.576 O2 #17 H11 #28 6 21 0 0.976 0.972 0.004 0.011 7.794 TOTAL BOND STRAIN ENERGY = 2.1624 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 38 37 38 0 128.484 128.938 -0.454 0.003 0.725 N1 C1 #1 H1 38 37 5 0 115.614 115.588 0.026 0.000 0.693 N2 C1 #1 H1 38 37 5 0 115.903 115.588 0.315 0.002 0.693 C3 C2 #2 N2 64 63 38 0 127.346 126.513 0.833 0.014 0.910 C3 C2 #2 N5 64 63 39 0 104.913 107.255 -2.342 0.099 0.813 N2 C2 #2 N5 38 63 39 0 127.740 124.814 2.926 0.188 1.022 C2 C3 #3 C4 63 64 37 0 116.635 117.966 -1.331 0.036 0.906 C2 C3 #3 N4 63 64 66 0 110.793 111.621 -0.828 0.016 1.038 C4 C3 #3 N4 37 64 66 0 132.572 130.337 2.235 0.091 0.845 C3 C4 #4 N1 64 37 38 0 118.475 116.605 1.870 0.081 1.070 C3 C4 #4 N3 64 37 40 0 123.118 123.541 -0.423 0.004 0.931 N1 C4 #4 N3 38 37 40 0 118.407 123.755 -5.348 0.666 1.024 N4 C5 #5 N5 66 63 39 0 112.046 110.865 1.181 0.031 1.012 N4 C5 #5 H4 66 63 5 0 125.300 125.134 0.166 0.000 0.643 N5 C5 #5 H4 39 63 5 0 122.654 121.127 1.527 0.031 0.617 C7 C6 #6 N5 2 1 39 0 112.810 109.513 3.297 0.262 1.124 C7 C6 #6 O1 2 1 6 0 105.153 108.699 -3.546 0.303 1.074 C7 C6 #6 H5 2 1 5 0 112.168 110.292 1.876 0.048 0.632 N5 C6 #6 O1 39 1 6 0 109.581 106.464 3.117 0.309 1.485 N5 C6 #6 H5 39 1 5 0 108.672 106.299 2.373 0.098 0.811 O1 C6 #6 H5 6 1 5 0 108.310 108.577 -0.267 0.001 0.781 C6 C7 #7 C8 1 2 2 0 110.244 122.141 -11.897 2.258 0.672 C6 C7 #7 H6 1 2 5 0 123.938 120.108 3.830 0.140 0.446 C8 C7 #7 H6 2 2 5 0 125.796 121.004 4.792 0.260 0.535 C7 C8 #8 C9 2 2 1 0 109.805 122.141 -12.336 2.435 0.672 C7 C8 #8 H7 2 2 5 0 125.564 121.004 4.560 0.236 0.535 C9 C8 #8 H7 1 2 5 0 124.603 120.108 4.495 0.191 0.446 C8 C9 #9 C10 2 1 1 0 114.063 109.445 4.618 0.333 0.736 C8 C9 #9 O1 2 1 6 0 105.368 108.699 -3.331 0.267 1.074 C8 C9 #9 H8 2 1 5 0 111.164 110.292 0.872 0.010 0.632 C10 C9 #9 O1 1 1 6 0 108.231 108.133 0.098 0.000 0.992 C10 C9 #9 H8 1 1 5 0 110.389 110.549 -0.160 0.000 0.636 O1 C9 #9 H8 6 1 5 0 107.239 108.577 -1.338 0.031 0.781 C9 C10 #10 O2 1 1 6 0 110.088 108.133 1.955 0.082 0.992 C9 C10 #10 H9 1 1 5 0 111.360 110.549 0.811 0.009 0.636 C9 C10 #10 H10 1 1 5 0 111.243 110.549 0.694 0.007 0.636 O2 C10 #10 H9 6 1 5 0 107.271 108.577 -1.306 0.029 0.781 O2 C10 #10 H10 6 1 5 0 108.071 108.577 -0.506 0.004 0.781 H9 C10 #10 H10 5 1 5 0 108.667 108.836 -0.169 0.000 0.516 C1 N1 #11 C4 37 38 37 0 118.381 115.406 2.975 0.206 1.085 C1 N2 #12 C2 37 38 63 0 110.679 110.181 0.498 0.007 1.230 C4 N3 #13 H2 37 40 28 0 118.400 110.288 8.112 0.901 0.662 C4 N3 #13 H3 37 40 28 0 119.086 110.288 8.798 1.054 0.662 H2 N3 #13 H3 28 40 28 0 122.511 109.160 13.351 1.984 0.560 C3 N4 #14 C5 64 66 63 0 104.741 103.779 0.962 0.024 1.206 C2 N5 #15 C5 63 39 63 0 107.506 109.599 -2.093 0.112 1.152 C2 N5 #15 C6 63 39 1 0 124.864 123.380 1.484 0.041 0.854 C5 N5 #15 C6 63 39 1 0 127.626 123.380 4.246 0.328 0.854 C6 O1 #16 C9 1 6 1 0 108.302 106.926 1.376 0.049 1.197 C10 O2 #17 H11 1 6 21 0 106.161 106.503 -0.342 0.002 0.793 TOTAL ANGLE STRAIN ENERGY = 13.2867 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 38 37 38 0 128.484 -0.454 0.018 0.010 -0.516 N2 C1 #1 N1 38 37 38 0 128.484 -0.454 0.016 0.010 -0.516 N1 C1 #1 H1 38 37 5 0 115.614 0.026 0.018 0.000 0.389 H1 C1 #1 N1 5 37 38 0 115.614 0.026 0.003 0.000 0.267 N2 C1 #1 H1 38 37 5 0 115.903 0.315 0.016 0.005 0.389 H1 C1 #1 N2 5 37 38 0 115.903 0.315 0.003 0.001 0.267 C3 C2 #2 N2 64 63 38 0 127.346 0.833 0.009 0.005 0.300 N2 C2 #2 C3 38 63 64 0 127.346 0.833 0.014 0.009 0.300 C3 C2 #2 N5 64 63 39 0 104.913 -2.342 0.009 -0.021 0.409 N5 C2 #2 C3 39 63 64 0 104.913 -2.342 0.005 -0.012 0.422 N2 C2 #2 N5 38 63 39 0 127.740 2.926 0.014 0.030 0.300 N5 C2 #2 N2 39 63 38 0 127.740 2.926 0.005 0.010 0.300 C2 C3 #3 C4 63 64 37 0 116.635 -1.331 0.009 -0.009 0.299 C4 C3 #3 C2 37 64 63 0 116.635 -1.331 0.026 -0.005 0.059 C2 C3 #3 N4 63 64 66 0 110.793 -0.828 0.009 -0.003 0.171 N4 C3 #3 C2 66 64 63 0 110.793 -0.828 0.012 -0.002 0.078 C4 C3 #3 N4 37 64 66 0 132.572 2.235 0.026 0.044 0.300 N4 C3 #3 C4 66 64 37 0 132.572 2.235 0.012 0.020 0.300 C3 C4 #4 N1 64 37 38 0 118.475 1.870 0.026 0.037 0.300 N1 C4 #4 C3 38 37 64 0 118.475 1.870 0.020 0.028 0.300 C3 C4 #4 N3 64 37 40 0 123.118 -0.423 0.026 -0.008 0.300 N3 C4 #4 C3 40 37 64 0 123.118 -0.423 -0.022 0.007 0.300 N1 C4 #4 N3 38 37 40 0 118.407 -5.348 0.020 -0.081 0.300 N3 C4 #4 N1 40 37 38 0 118.407 -5.348 -0.022 0.090 0.300 N4 C5 #5 N5 66 63 39 0 112.046 1.181 0.004 0.007 0.525 N5 C5 #5 N4 39 63 66 0 112.046 1.181 0.005 0.007 0.436 N4 C5 #5 H4 66 63 5 0 125.300 0.166 0.004 0.001 0.464 H4 C5 #5 N4 5 63 66 0 125.300 0.166 0.003 0.000 0.110 N5 C5 #5 H4 39 63 5 0 122.654 1.527 0.005 0.013 0.654 H4 C5 #5 N5 5 63 39 0 122.654 1.527 0.003 0.000 0.009 C7 C6 #6 N5 2 1 39 0 112.810 3.297 0.006 0.014 0.300 N5 C6 #6 C7 39 1 2 0 112.810 3.297 0.006 0.014 0.300 C7 C6 #6 O1 2 1 6 0 105.153 -3.546 0.006 -0.009 0.183 O1 C6 #6 C7 6 1 2 0 105.153 -3.546 0.030 -0.103 0.387 C7 C6 #6 H5 2 1 5 0 112.168 1.876 0.006 0.006 0.234 H5 C6 #6 C7 5 1 2 0 112.168 1.876 0.002 0.001 0.088 N5 C6 #6 O1 39 1 6 0 109.581 3.117 0.006 0.014 0.300 O1 C6 #6 N5 6 1 39 0 109.581 3.117 0.030 0.071 0.300 N5 C6 #6 H5 39 1 5 0 108.672 2.373 0.006 0.021 0.607 H5 C6 #6 N5 5 1 39 0 108.672 2.373 0.002 0.001 0.092 O1 C6 #6 H5 6 1 5 0 108.310 -0.267 0.030 -0.009 0.436 H5 C6 #6 O1 5 1 6 0 108.310 -0.267 0.002 0.000 0.013 C6 C7 #7 C8 1 2 2 0 110.244 -11.897 0.006 -0.034 0.203 C8 C7 #7 C6 2 2 1 0 110.244 -11.897 -0.001 0.005 0.207 C6 C7 #7 H6 1 2 5 0 123.938 3.830 0.006 0.012 0.215 H6 C7 #7 C6 5 2 1 0 123.938 3.830 -0.002 -0.003 0.128 C8 C7 #7 H6 2 2 5 0 125.796 4.792 -0.001 -0.002 0.207 H6 C7 #7 C8 5 2 2 0 125.796 4.792 -0.002 -0.004 0.157 C7 C8 #8 C9 2 2 1 0 109.805 -12.336 -0.001 0.006 0.207 C9 C8 #8 C7 1 2 2 0 109.805 -12.336 0.004 -0.025 0.203 C7 C8 #8 H7 2 2 5 0 125.564 4.560 -0.001 -0.002 0.207 H7 C8 #8 C7 5 2 2 0 125.564 4.560 -0.002 -0.004 0.157 C9 C8 #8 H7 1 2 5 0 124.603 4.495 0.004 0.010 0.215 H7 C8 #8 C9 5 2 1 0 124.603 4.495 -0.002 -0.003 0.128 C8 C9 #9 C10 2 1 1 0 114.063 4.618 0.004 0.009 0.197 C10 C9 #9 C8 1 1 2 0 114.063 4.618 0.023 0.037 0.136 C8 C9 #9 O1 2 1 6 0 105.368 -3.331 0.004 -0.006 0.183 O1 C9 #9 C8 6 1 2 0 105.368 -3.331 0.034 -0.109 0.387 C8 C9 #9 H8 2 1 5 0 111.164 0.872 0.004 0.002 0.234 H8 C9 #9 C8 5 1 2 0 111.164 0.872 0.003 0.001 0.088 C10 C9 #9 O1 1 1 6 0 108.231 0.098 0.023 0.001 0.173 O1 C9 #9 C10 6 1 1 0 108.231 0.098 0.034 0.003 0.417 C10 C9 #9 H8 1 1 5 0 110.389 -0.160 0.023 -0.002 0.227 H8 C9 #9 C10 5 1 1 0 110.389 -0.160 0.003 0.000 0.070 O1 C9 #9 H8 6 1 5 0 107.239 -1.338 0.034 -0.049 0.436 H8 C9 #9 O1 5 1 6 0 107.239 -1.338 0.003 0.000 0.013 C9 C10 #10 O2 1 1 6 0 110.088 1.955 0.023 0.020 0.173 O2 C10 #10 C9 6 1 1 0 110.088 1.955 0.010 0.021 0.417 C9 C10 #10 H9 1 1 5 0 111.360 0.811 0.023 0.011 0.227 H9 C10 #10 C9 5 1 1 0 111.360 0.811 0.002 0.000 0.070 C9 C10 #10 H10 1 1 5 0 111.243 0.694 0.023 0.009 0.227 H10 C10 #10 C9 5 1 1 0 111.243 0.694 0.001 0.000 0.070 O2 C10 #10 H9 6 1 5 0 107.271 -1.306 0.010 -0.015 0.436 H9 C10 #10 O2 5 1 6 0 107.271 -1.306 0.002 0.000 0.013 O2 C10 #10 H10 6 1 5 0 108.071 -0.506 0.010 -0.006 0.436 H10 C10 #10 O2 5 1 6 0 108.071 -0.506 0.001 0.000 0.013 H9 C10 #10 H10 5 1 5 0 108.667 -0.169 0.002 0.000 0.115 H10 C10 #10 H9 5 1 5 0 108.667 -0.169 0.001 0.000 0.115 C1 N1 #11 C4 37 38 37 0 118.381 2.975 0.018 -0.045 -0.342 C4 N1 #11 C1 37 38 37 0 118.381 2.975 0.020 -0.051 -0.342 C1 N2 #12 C2 37 38 63 0 110.679 0.498 0.016 0.006 0.300 C2 N2 #12 C1 63 38 37 0 110.679 0.498 0.014 0.005 0.300 C4 N3 #13 H2 37 40 28 0 118.400 8.112 -0.022 -0.192 0.423 H2 N3 #13 C4 28 40 37 0 118.400 8.112 -0.011 -0.043 0.186 C4 N3 #13 H3 37 40 28 0 119.086 8.798 -0.022 -0.208 0.423 H3 N3 #13 C4 28 40 37 0 119.086 8.798 -0.008 -0.033 0.186 H2 N3 #13 H3 28 40 28 0 122.511 13.351 -0.011 -0.035 0.094 H3 N3 #13 H2 28 40 28 0 122.511 13.351 -0.008 -0.026 0.094 C3 N4 #14 C5 64 66 63 0 104.741 0.962 0.012 -0.005 -0.173 C5 N4 #14 C3 63 66 64 0 104.741 0.962 0.004 0.002 0.213 C2 N5 #15 C5 63 39 63 0 107.506 -2.093 0.005 -0.012 0.469 C5 N5 #15 C2 63 39 63 0 107.506 -2.093 0.005 -0.013 0.469 C2 N5 #15 C6 63 39 1 0 124.864 1.484 0.005 0.009 0.500 C6 N5 #15 C2 1 39 63 0 124.864 1.484 0.006 0.007 0.313 C5 N5 #15 C6 63 39 1 0 127.626 4.246 0.005 0.029 0.500 C6 N5 #15 C5 1 39 63 0 127.626 4.246 0.006 0.019 0.313 C6 O1 #16 C9 1 6 1 0 108.302 1.376 0.030 0.032 0.309 C9 O1 #16 C6 1 6 1 0 108.302 1.376 0.034 0.036 0.309 C10 O2 #17 H11 1 6 21 0 106.161 -0.342 0.010 -0.002 0.256 H11 O2 #17 C10 21 6 1 0 106.161 -0.342 0.004 -0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4253 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 H1 #18 38 37 38 5 0.000 0.000 0.084 N1 C1 H1 N2 #12 38 37 5 38 0.000 0.000 0.084 N2 C1 H1 N1 #11 38 37 5 38 0.000 0.000 0.084 C3 C2 N2 N5 #15 64 63 38 39 -0.300 0.000 0.050 C3 C2 N5 N2 #12 64 63 39 38 0.247 0.000 0.050 N2 C2 N5 C3 #3 38 63 39 64 -0.302 0.000 0.050 C2 C3 C4 N4 #14 63 64 37 66 0.135 0.000 0.040 C2 C3 N4 C4 #4 63 64 66 37 -0.129 0.000 0.040 C4 C3 N4 C2 #2 37 64 66 63 0.164 0.000 0.040 C3 C4 N1 N3 #13 64 37 38 40 0.000 0.000 0.035 C3 C4 N3 N1 #11 64 37 40 38 0.000 0.000 0.035 N1 C4 N3 C3 #3 38 37 40 64 0.000 0.000 0.035 N4 C5 N5 H4 #21 66 63 39 5 0.000 0.000 0.068 N4 C5 H4 N5 #15 66 63 5 39 0.000 0.000 0.068 N5 C5 H4 N4 #14 39 63 5 66 0.000 0.000 0.068 C6 C7 C8 H6 #23 1 2 2 5 -1.353 0.001 0.013 C6 C7 H6 C8 #8 1 2 5 2 1.530 0.001 0.013 C8 C7 H6 C6 #6 2 2 5 1 -1.565 0.001 0.013 C7 C8 C9 H7 #24 2 2 1 5 -1.531 0.001 0.013 C7 C8 H7 C9 #9 2 2 5 1 1.771 0.001 0.013 C9 C8 H7 C7 #7 1 2 5 2 -1.750 0.001 0.013 C4 N3 H2 H3 #20 37 40 28 28 -0.564 0.000 0.030 C4 N3 H3 H2 #19 37 40 28 28 0.568 0.000 0.030 H2 N3 H3 C4 #4 28 40 28 37 -0.588 0.000 0.030 C2 N5 C5 C6 #6 63 39 63 1 0.500 0.000 0.012 C2 N5 C6 C5 #5 63 39 1 63 -0.582 0.000 0.012 C5 N5 C6 C2 #2 63 39 1 63 0.602 0.000 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0056 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #11 C4 #4 C3 37 38 37 64 0 -0.036 0.000 0.000 7.000 0.000 C1 N1 #11 C4 #4 N3 37 38 37 40 0 179.914 0.000 0.000 7.000 0.000 C1 N2 #12 C2 #2 C3 37 38 63 64 0 -0.339 0.000 0.000 7.000 0.000 C1 N2 #12 C2 #2 N5 37 38 63 39 0 -179.959 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N1 63 64 37 38 0 -0.042 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N3 63 64 37 40 0 -179.990 0.000 0.000 7.000 0.000 C2 C3 #3 N4 #14 C5 63 64 66 63 0 -0.125 0.000 0.000 7.000 0.000 C2 N2 #12 C1 #1 N1 63 38 37 38 0 0.249 0.000 0.000 7.000 0.000 C2 N2 #12 C1 #1 H1 63 38 37 5 0 -179.785 0.000 0.000 7.000 0.000 C2 N5 #15 C5 #5 N4 63 39 63 66 0 -0.060 0.000 0.000 4.000 0.000 C2 N5 #15 C5 #5 H4 63 39 63 5 0 179.882 0.000 0.000 4.000 0.000 C2 N5 #15 C6 #6 C7 63 39 1 2 0 86.725 0.000 0.000 0.000 0.000 C2 N5 #15 C6 #6 O1 63 39 1 6 0 -156.494 0.000 0.000 0.000 0.000 C2 N5 #15 C6 #6 H5 63 39 1 5 0 -38.319 -0.033 0.000 0.000 -0.113 C3 C2 #2 N5 #15 C5 64 63 39 63 0 -0.021 0.000 0.000 4.000 0.000 C3 C2 #2 N5 #15 C6 64 63 39 1 0 -179.411 0.000 0.000 4.000 0.000 C3 C4 #4 N3 #13 H2 64 37 40 28 0 -179.708 0.000 0.000 4.000 0.000 C3 C4 #4 N3 #13 H3 64 37 40 28 0 -0.353 0.000 0.000 4.000 0.000 C3 N4 #14 C5 #5 N5 64 66 63 39 0 0.112 0.000 0.000 7.000 0.000 C3 N4 #14 C5 #5 H4 64 66 63 5 0 -179.828 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 N2 37 64 63 38 0 0.257 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 N5 37 64 63 39 0 179.946 0.000 0.000 7.000 0.000 C4 C3 #3 N4 #14 C5 37 64 66 63 0 -179.950 0.000 0.000 7.000 0.000 C4 N1 #11 C1 #1 N2 37 38 37 38 0 -0.079 0.000 0.000 7.000 0.000 C4 N1 #11 C1 #1 H1 37 38 37 5 0 179.954 0.000 0.000 7.000 0.000 C5 N5 #15 C2 #2 N2 63 39 63 38 0 179.667 0.000 0.000 4.000 0.000 C5 N5 #15 C6 #6 C7 63 39 1 2 0 -92.541 0.000 0.000 0.000 0.000 C5 N5 #15 C6 #6 O1 63 39 1 6 0 24.240 0.000 0.000 0.000 0.000 C5 N5 #15 C6 #6 H5 63 39 1 5 0 142.415 -0.078 0.000 0.000 -0.113 C6 C7 #7 C8 #8 C9 1 2 2 1 5 0.113 0.000 0.000 12.000 0.000 C6 C7 #7 C8 #8 H7 1 2 2 5 0 178.231 0.011 0.000 12.000 0.000 C6 N5 #15 C2 #2 N2 1 39 63 38 0 0.277 0.000 0.000 4.000 0.000 C6 N5 #15 C5 #5 N4 1 39 63 66 0 179.309 0.001 0.000 4.000 0.000 C6 N5 #15 C5 #5 H4 1 39 63 5 0 -0.749 0.001 0.000 4.000 0.000 C6 O1 #16 C9 #9 C8 1 6 1 2 5 10.418 0.364 0.000 -0.200 0.400 C6 O1 #16 C9 #9 C10 1 6 1 1 0 132.812 0.970 -0.681 0.755 0.755 C6 O1 #16 C9 #9 H8 1 6 1 5 0 -108.092 1.001 0.571 0.319 0.570 C7 C6 #6 O1 #16 C9 2 1 6 1 5 -10.323 0.365 0.000 -0.200 0.400 C7 C8 #8 C9 #9 C10 2 2 1 1 0 -125.087 -0.540 -0.494 0.274 -0.630 C7 C8 #8 C9 #9 O1 2 2 1 6 5 -6.529 -0.631 0.000 0.000 -0.650 C7 C8 #8 C9 #9 H8 2 2 1 5 0 109.319 -0.692 0.501 -0.410 -0.535 C8 C7 #7 C6 #6 N5 2 2 1 39 0 125.734 -0.635 0.000 0.000 -0.650 C8 C7 #7 C6 #6 O1 2 2 1 6 5 6.356 -0.632 0.000 0.000 -0.650 C8 C7 #7 C6 #6 H5 2 2 1 5 0 -111.146 -0.703 0.501 -0.410 -0.535 C8 C9 #9 C10 #10 O2 2 1 1 6 0 179.403 0.000 0.000 0.000 0.300 C8 C9 #9 C10 #10 H9 2 1 1 5 0 60.557 -0.072 0.321 -0.411 0.144 C8 C9 #9 C10 #10 H10 2 1 1 5 0 -60.826 -0.075 0.321 -0.411 0.144 C9 C8 #8 C7 #7 H6 1 2 2 5 0 -178.219 0.012 0.000 12.000 0.000 C9 C10 #10 O2 #17 H11 1 1 6 21 0 -48.676 0.173 0.000 0.270 0.237 C9 O1 #16 C6 #6 N5 1 6 1 39 0 -131.832 0.181 0.000 0.000 0.200 C9 O1 #16 C6 #6 H5 1 6 1 5 0 109.768 1.002 0.571 0.319 0.570 C10 C9 #9 C8 #8 H7 1 1 2 5 0 56.773 0.061 0.075 0.000 0.358 N1 C4 #4 C3 #3 N4 38 37 64 66 0 179.774 0.000 0.000 7.000 0.000 N1 C4 #4 N3 #13 H2 38 37 40 28 0 0.344 0.000 0.000 4.000 0.000 N1 C4 #4 N3 #13 H3 38 37 40 28 0 179.699 0.000 0.000 4.000 0.000 N2 C2 #2 C3 #3 N4 38 63 64 66 0 -179.599 0.000 0.000 7.000 0.000 N3 C4 #4 C3 #3 N4 40 37 64 66 0 -0.174 0.000 0.000 7.000 0.000 N4 C3 #3 C2 #2 N5 66 64 63 39 0 0.091 0.000 0.000 7.000 0.000 N5 C6 #6 C7 #7 H6 39 1 2 5 0 -55.896 0.000 0.000 0.000 0.000 O1 C6 #6 C7 #7 H6 6 1 2 5 0 -175.274 0.007 0.000 0.136 0.396 O1 C9 #9 C8 #8 H7 6 1 2 5 0 175.331 0.007 0.000 0.136 0.396 O1 C9 #9 C10 #10 O2 6 1 1 6 0 62.488 1.401 0.408 1.397 0.961 O1 C9 #9 C10 #10 H9 6 1 1 5 0 -56.358 0.237 -0.654 1.072 0.279 O1 C9 #9 C10 #10 H10 6 1 1 5 0 -177.741 0.002 -0.654 1.072 0.279 O2 C10 #10 C9 #9 H8 6 1 1 5 0 -54.595 0.201 -0.654 1.072 0.279 H5 C6 #6 C7 #7 H6 5 1 2 5 0 67.223 -0.549 -0.523 -0.228 0.208 H6 C7 #7 C8 #8 H7 5 2 2 5 0 -0.101 0.000 0.000 12.000 0.000 H7 C8 #8 C9 #9 H8 5 2 1 5 0 -68.821 -0.543 -0.523 -0.228 0.208 H8 C9 #9 C10 #10 H9 5 1 1 5 0 -173.442 -0.008 0.284 -1.386 0.314 H8 C9 #9 C10 #10 H10 5 1 1 5 0 65.175 -0.934 0.284 -1.386 0.314 H9 C10 #10 O2 #17 H11 5 1 6 21 0 72.645 0.172 0.596 -0.276 0.346 H10 C10 #10 O2 #17 H11 5 1 6 21 0 -170.354 0.018 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 0.0634 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.993 17.549 42.435 -24.886 5.438 1.005 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.665 6.141 8.639 -2.498 9.794 4.193 0.068 C5 #5 C1 #1 4.364 -0.064 0.040 -0.104 1.291 4.193 0.068 C5 #5 C4 #4 3.527 0.141 0.559 -0.417 1.042 4.193 0.068 C6 #6 C1 #1 4.342 -0.058 0.029 -0.088 23.943 4.075 0.067 C6 #6 C3 #3 3.595 0.014 0.315 -0.301 10.460 4.075 0.067 C7 #7 C2 #2 3.296 0.540 1.186 -0.647 -2.261 4.193 0.068 C7 #7 C3 #3 4.367 -0.064 0.040 -0.104 -4.922 4.193 0.068 C7 #7 C5 #5 3.375 0.363 0.918 -0.555 -0.765 4.193 0.068 C8 #8 C2 #2 4.480 -0.059 0.029 -0.088 -2.227 4.193 0.068 C8 #8 C5 #5 4.030 -0.064 0.112 -0.176 -0.856 4.193 0.068 C9 #9 C5 #5 3.867 -0.058 0.129 -0.187 1.294 4.075 0.067 C10 #10 C5 #5 4.157 -0.065 0.051 -0.117 0.807 4.075 0.067 C10 #10 C6 #6 3.523 -0.009 0.271 -0.280 13.149 3.938 0.068 C10 #10 C7 #7 3.479 0.090 0.462 -0.372 -5.695 4.075 0.067 N1 #11 C2 #2 2.672 3.695 5.443 -1.748 -5.979 3.995 0.065 N1 #11 C5 #5 4.444 -0.049 0.016 -0.065 -1.672 3.995 0.065 N2 #12 C4 #4 2.837 1.976 3.171 -1.195 -20.056 3.995 0.065 N2 #12 C5 #5 3.519 0.016 0.315 -0.299 -1.444 3.995 0.065 N2 #12 C6 #6 3.023 0.540 1.193 -0.653 -30.962 3.843 0.069 N2 #12 C7 #7 3.620 -0.024 0.224 -0.249 14.787 3.995 0.065 N3 #13 C1 #1 3.574 0.016 0.325 -0.309 -29.071 4.055 0.068 N3 #13 C2 #2 3.665 -0.023 0.240 -0.262 -6.359 4.055 0.068 N3 #13 C5 #5 4.322 -0.060 0.030 -0.089 -2.495 4.055 0.068 N3 #13 N2 #12 4.211 -0.055 0.020 -0.075 39.765 3.816 0.072 N4 #14 C1 #1 4.023 -0.062 0.051 -0.113 -21.663 3.955 0.063 N4 #14 C6 #6 3.630 -0.062 0.118 -0.180 -25.778 3.795 0.067 N4 #14 C7 #7 4.420 -0.046 0.015 -0.061 12.102 3.955 0.063 N4 #14 N1 #11 3.712 -0.071 0.064 -0.136 23.206 3.680 0.072 N4 #14 N2 #12 3.579 -0.070 0.102 -0.172 22.000 3.680 0.072 N4 #14 N3 #13 3.094 0.255 0.760 -0.505 40.302 3.767 0.070 N5 #15 C1 #1 3.544 0.055 0.408 -0.353 1.550 4.095 0.069 N5 #15 C4 #4 3.501 0.089 0.472 -0.382 1.369 4.095 0.069 N5 #15 C8 #8 3.407 0.189 0.644 -0.456 -0.988 4.095 0.069 N5 #15 C9 #9 3.463 0.033 0.368 -0.335 1.411 3.961 0.070 N5 #15 C10 #10 4.246 -0.060 0.028 -0.089 1.030 3.961 0.070 N5 #15 N1 #11 4.018 -0.067 0.043 -0.110 -2.409 3.869 0.071 O1 #16 C2 #2 3.650 -0.043 0.162 -0.205 -3.973 3.936 0.063 O1 #16 C3 #3 4.483 -0.042 0.011 -0.053 -9.321 3.936 0.063 O1 #16 C5 #5 2.833 1.624 2.675 -1.051 -1.766 3.936 0.063 O1 #16 N4 #14 4.114 -0.048 0.012 -0.060 25.247 3.590 0.074 O2 #17 C6 #6 4.234 -0.048 0.015 -0.063 -35.512 3.771 0.068 O2 #17 C8 #8 3.767 -0.058 0.109 -0.167 12.789 3.936 0.063 O2 #17 O1 #16 2.850 0.444 1.087 -0.644 32.702 3.558 0.076 H1 #18 C2 #2 3.206 0.045 0.192 -0.147 1.209 3.793 0.025 H1 #18 C3 #3 3.752 -0.025 0.028 -0.053 2.977 3.793 0.025 H1 #18 C4 #4 3.283 0.020 0.145 -0.126 4.595 3.793 0.025 H2 #19 C3 #3 3.336 -0.031 0.040 -0.071 6.684 3.403 0.031 H2 #19 N1 #11 2.517 -0.018 0.020 -0.038 -24.063 2.540 0.018 H3 #20 C3 #3 2.651 0.287 0.603 -0.316 8.381 3.403 0.031 H4 #21 C2 #2 3.242 0.032 0.169 -0.137 1.196 3.793 0.025 H4 #21 C3 #3 3.192 0.051 0.202 -0.151 2.618 3.793 0.025 H4 #21 C6 #6 2.849 0.199 0.455 -0.256 8.683 3.599 0.028 H4 #21 C7 #7 3.583 -0.021 0.051 -0.071 -3.952 3.793 0.025 H4 #21 C8 #8 3.876 -0.024 0.019 -0.043 -3.657 3.793 0.025 H4 #21 C9 #9 3.458 -0.026 0.047 -0.073 5.938 3.599 0.028 H4 #21 C10 #10 3.387 -0.023 0.060 -0.083 4.057 3.599 0.028 H4 #21 O1 #16 2.614 0.280 0.616 -0.336 -10.471 3.325 0.035 H5 #22 C2 #2 2.681 0.783 1.245 -0.463 0.000 3.793 0.025 H5 #22 C3 #3 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #22 C5 #5 3.315 0.012 0.130 -0.118 0.000 3.793 0.025 H5 #22 C8 #8 3.014 0.164 0.382 -0.218 0.000 3.793 0.025 H5 #22 C9 #9 3.000 0.073 0.256 -0.183 0.000 3.599 0.028 H5 #22 N2 #12 2.775 0.172 0.435 -0.263 0.000 3.450 0.032 H6 #23 C2 #2 3.322 0.010 0.126 -0.116 1.557 3.793 0.025 H6 #23 C5 #5 3.871 -0.024 0.019 -0.043 0.464 3.793 0.025 H6 #23 C9 #9 3.356 -0.021 0.068 -0.089 4.587 3.599 0.028 H6 #23 N2 #12 3.385 -0.032 0.041 -0.072 -8.221 3.450 0.032 H6 #23 N5 #15 2.879 0.198 0.455 -0.257 0.607 3.633 0.028 H6 #23 O1 #16 3.370 -0.035 0.030 -0.065 -6.118 3.325 0.035 H6 #23 H5 #22 2.720 -0.012 0.065 -0.076 0.000 2.970 0.022 H7 #24 C6 #6 3.362 -0.021 0.066 -0.088 7.378 3.599 0.028 H7 #24 C10 #10 2.967 0.094 0.291 -0.197 3.467 3.599 0.028 H7 #24 O1 #16 3.377 -0.035 0.029 -0.064 -6.104 3.325 0.035 H7 #24 H6 #23 2.593 0.011 0.115 -0.104 2.120 2.970 0.022 H8 #25 C6 #6 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H8 #25 C7 #7 2.984 0.193 0.426 -0.233 0.000 3.793 0.025 H8 #25 O2 #17 2.653 0.220 0.526 -0.306 0.000 3.325 0.035 H8 #25 H7 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H9 #26 C5 #5 3.537 -0.018 0.059 -0.077 0.000 3.793 0.025 H9 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H9 #26 C7 #7 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H9 #26 C8 #8 2.820 0.428 0.763 -0.335 0.000 3.793 0.025 H9 #26 N5 #15 3.909 -0.024 0.011 -0.035 0.000 3.633 0.028 H9 #26 O1 #16 2.659 0.211 0.513 -0.301 0.000 3.325 0.035 H9 #26 H4 #21 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022 H9 #26 H8 #25 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #27 C7 #7 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H10 #27 C8 #8 2.820 0.428 0.763 -0.335 0.000 3.793 0.025 H10 #27 O1 #16 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H10 #27 H7 #24 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022 H10 #27 H8 #25 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H11 #28 C9 #9 2.474 0.469 0.876 -0.407 16.504 3.276 0.033 H11 #28 O1 #16 2.365 -0.017 0.032 -0.050 -30.795 2.469 0.019 H11 #28 H8 #25 2.742 -0.021 0.027 -0.048 0.000 2.792 0.021 H11 #28 H9 #26 2.343 0.047 0.179 -0.132 0.000 2.792 0.021 H11 #28 H10 #27 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DICYOD : 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY 9909908401 MOL halgren O E = 14.8707 G = 7.26E-07 MMFF94S New Structure Name/Conformational Index: DICYOD ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40 C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209 O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788 C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709 C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.87073 Bond Stretching 2.29170 Angle Bending 7.88014 Out-of-Plane Bending 0.19981 Stretch-Bend 0.44643 Bond Torsion Rotatable Bonds 2.82548 Ring Bonds 0.00000 Total Torsion 2.82548 Nonbonded vdW Repulsion 55.68379 vdW Attraction -35.18414 Net vdW 20.49965 Electrostatic -19.27247 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 ---------------------------------------------------------------------------------------- CL1 #1 C1 #9 12 3 0 1.758 1.715 0.043 0.431 3.449 CL2 #2 C2 #10 12 1 0 1.804 1.773 0.031 0.194 2.974 CL3 #3 C2 #10 12 1 0 1.796 1.773 0.023 0.111 2.974 CL4 #4 C4 #12 12 3 0 1.730 1.715 0.015 0.053 3.449 O1 #5 C1 #9 7 3 0 1.231 1.222 0.009 0.076 12.950 O2 #6 C3 #11 7 3 0 1.229 1.222 0.007 0.040 12.950 N1 #7 C3 #11 9 3 1 1.378 1.364 0.014 0.084 6.273 N1 #7 C4 #12 9 3 0 1.301 1.290 0.011 0.079 10.077 N2 #8 C4 #12 40 3 0 1.388 1.370 0.018 0.130 6.110 N2 #8 C5 #13 40 1 0 1.465 1.446 0.019 0.121 4.922 N2 #8 C7 #15 40 1 0 1.468 1.446 0.022 0.161 4.922 C1 #9 C2 #10 3 1 0 1.524 1.492 0.032 0.281 4.190 C2 #10 C3 #11 1 3 0 1.530 1.492 0.038 0.407 4.190 C5 #13 C6 #14 1 1 0 1.521 1.508 0.013 0.051 4.258 C5 #13 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #13 H52 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #14 H61 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #14 H62 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H63 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 C8 #16 1 1 0 1.521 1.508 0.013 0.049 4.258 C7 #15 H71 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #15 H72 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H82 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #16 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.2917 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 N1 #7 C4 3 9 3 1 119.417 111.488 7.929 1.567 1.204 C4 N2 #8 C5 3 40 1 0 124.589 118.319 6.270 0.830 1.007 C4 N2 #8 C7 3 40 1 0 120.109 118.319 1.790 0.070 1.007 C5 N2 #8 C7 1 40 1 0 115.296 113.703 1.593 0.059 1.064 CL1 C1 #9 O1 12 3 7 0 122.622 130.049 -7.427 1.252 0.984 CL1 C1 #9 C2 12 3 1 0 113.646 113.972 -0.326 0.002 1.007 O1 C1 #9 C2 7 3 1 0 123.702 124.410 -0.708 0.010 0.938 CL2 C2 #10 CL3 12 1 12 0 107.212 110.422 -3.210 0.253 1.096 CL2 C2 #10 C1 12 1 3 0 110.312 106.064 4.248 0.436 1.136 CL2 C2 #10 C3 12 1 3 0 107.833 106.064 1.769 0.077 1.136 CL3 C2 #10 C1 12 1 3 0 108.075 106.064 2.011 0.099 1.136 CL3 C2 #10 C3 12 1 3 0 111.364 106.064 5.300 0.674 1.136 C1 C2 #10 C3 3 1 3 0 111.948 111.746 0.202 0.001 0.974 O2 C3 #11 N1 7 3 9 1 122.018 127.084 -5.066 0.668 1.147 O2 C3 #11 C2 7 3 1 0 123.315 124.410 -1.095 0.025 0.938 N1 C3 #11 C2 9 3 1 1 114.486 115.132 -0.646 0.010 1.038 CL4 C4 #12 N1 12 3 9 0 121.475 118.046 3.429 0.266 1.056 CL4 C4 #12 N2 12 3 40 0 116.892 115.284 1.608 0.061 1.095 N1 C4 #12 N2 9 3 40 0 121.609 128.078 -6.469 0.809 0.844 N2 C5 #13 C6 40 1 1 0 110.686 108.678 2.008 0.098 1.130 N2 C5 #13 H51 40 1 5 0 110.047 109.870 0.177 0.000 0.719 N2 C5 #13 H52 40 1 5 0 111.625 109.870 1.755 0.048 0.719 C6 C5 #13 H51 1 1 5 0 108.742 110.549 -1.807 0.046 0.636 C6 C5 #13 H52 1 1 5 0 110.561 110.549 0.012 0.000 0.636 H51 C5 #13 H52 5 1 5 0 104.997 108.836 -3.839 0.171 0.516 C5 C6 #14 H61 1 1 5 0 111.665 110.549 1.116 0.017 0.636 C5 C6 #14 H62 1 1 5 0 110.228 110.549 -0.321 0.001 0.636 C5 C6 #14 H63 1 1 5 0 111.049 110.549 0.500 0.003 0.636 H61 C6 #14 H62 5 1 5 0 108.080 108.836 -0.756 0.006 0.516 H61 C6 #14 H63 5 1 5 0 107.623 108.836 -1.213 0.017 0.516 H62 C6 #14 H63 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 N2 C7 #15 C8 40 1 1 0 110.603 108.678 1.925 0.091 1.130 N2 C7 #15 H71 40 1 5 0 110.775 109.870 0.905 0.013 0.719 N2 C7 #15 H72 40 1 5 0 110.411 109.870 0.541 0.005 0.719 C8 C7 #15 H71 1 1 5 0 110.058 110.549 -0.491 0.003 0.636 C8 C7 #15 H72 1 1 5 0 109.219 110.549 -1.330 0.025 0.636 H71 C7 #15 H72 5 1 5 0 105.654 108.836 -3.182 0.117 0.516 C7 C8 #16 H81 1 1 5 0 111.398 110.549 0.849 0.010 0.636 C7 C8 #16 H82 1 1 5 0 110.257 110.549 -0.292 0.001 0.636 C7 C8 #16 H83 1 1 5 0 111.105 110.549 0.556 0.004 0.636 H81 C8 #16 H82 5 1 5 0 108.067 108.836 -0.769 0.007 0.516 H81 C8 #16 H83 5 1 5 0 107.734 108.836 -1.102 0.014 0.516 H82 C8 #16 H83 5 1 5 0 108.152 108.836 -0.684 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8801 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 N1 #7 C4 3 9 3 1 119.417 7.929 0.014 0.083 0.300 C4 N1 #7 C3 3 9 3 1 119.417 7.929 0.011 0.063 0.300 C4 N2 #8 C5 3 40 1 0 124.589 6.270 0.018 0.083 0.300 C5 N2 #8 C4 1 40 3 0 124.589 6.270 0.019 0.089 0.300 C4 N2 #8 C7 3 40 1 0 120.109 1.790 0.018 0.024 0.300 C7 N2 #8 C4 1 40 3 0 120.109 1.790 0.022 0.029 0.300 C5 N2 #8 C7 1 40 1 0 115.296 1.593 0.019 0.023 0.300 C7 N2 #8 C5 1 40 1 0 115.296 1.593 0.022 0.026 0.300 CL1 C1 #9 O1 12 3 7 0 122.622 -7.427 0.043 -0.406 0.500 O1 C1 #9 CL1 7 3 12 0 122.622 -7.427 0.009 -0.051 0.300 CL1 C1 #9 C2 12 3 1 0 113.646 -0.326 0.043 -0.018 0.500 C2 C1 #9 CL1 1 3 12 0 113.646 -0.326 0.032 -0.008 0.300 O1 C1 #9 C2 7 3 1 0 123.702 -0.708 0.009 -0.014 0.856 C2 C1 #9 O1 1 3 7 0 123.702 -0.708 0.032 -0.009 0.154 CL2 C2 #10 CL3 12 1 12 0 107.212 -3.210 0.031 -0.127 0.508 CL3 C2 #10 CL2 12 1 12 0 107.212 -3.210 0.023 -0.096 0.508 CL2 C2 #10 C1 12 1 3 0 110.312 4.248 0.031 0.166 0.500 C1 C2 #10 CL2 3 1 12 0 110.312 4.248 0.032 0.101 0.300 CL2 C2 #10 C3 12 1 3 0 107.833 1.769 0.031 0.069 0.500 C3 C2 #10 CL2 3 1 12 0 107.833 1.769 0.038 0.051 0.300 CL3 C2 #10 C1 12 1 3 0 108.075 2.011 0.023 0.059 0.500 C1 C2 #10 CL3 3 1 12 0 108.075 2.011 0.032 0.048 0.300 CL3 C2 #10 C3 12 1 3 0 111.364 5.300 0.023 0.155 0.500 C3 C2 #10 CL3 3 1 12 0 111.364 5.300 0.038 0.152 0.300 C1 C2 #10 C3 3 1 3 0 111.948 0.202 0.032 0.005 0.300 C3 C2 #10 C1 3 1 3 0 111.948 0.202 0.038 0.006 0.300 O2 C3 #11 N1 7 3 9 2 122.018 -5.066 0.007 -0.025 0.300 N1 C3 #11 O2 9 3 7 2 122.018 -5.066 0.014 -0.053 0.300 O2 C3 #11 C2 7 3 1 0 123.315 -1.095 0.007 -0.016 0.856 C2 C3 #11 O2 1 3 7 0 123.315 -1.095 0.038 -0.016 0.154 N1 C3 #11 C2 9 3 1 2 114.486 -0.646 0.014 -0.007 0.300 C2 C3 #11 N1 1 3 9 2 114.486 -0.646 0.038 -0.019 0.300 CL4 C4 #12 N1 12 3 9 0 121.475 3.429 0.015 0.064 0.500 N1 C4 #12 CL4 9 3 12 0 121.475 3.429 0.011 0.027 0.300 CL4 C4 #12 N2 12 3 40 0 116.892 1.608 0.015 0.030 0.500 N2 C4 #12 CL4 40 3 12 0 116.892 1.608 0.018 0.021 0.300 N1 C4 #12 N2 9 3 40 0 121.609 -6.469 0.011 -0.116 0.680 N2 C4 #12 N1 40 3 9 0 121.609 -6.469 0.018 -0.074 0.260 N2 C5 #13 C6 40 1 1 0 110.686 2.008 0.019 0.029 0.300 C6 C5 #13 N2 1 1 40 0 110.686 2.008 0.013 0.020 0.300 N2 C5 #13 H51 40 1 5 0 110.047 0.177 0.019 0.003 0.335 H51 C5 #13 N2 5 1 40 0 110.047 0.177 0.004 0.000 0.023 N2 C5 #13 H52 40 1 5 0 111.625 1.755 0.019 0.028 0.335 H52 C5 #13 N2 5 1 40 0 111.625 1.755 0.002 0.000 0.023 C6 C5 #13 H51 1 1 5 0 108.742 -1.807 0.013 -0.013 0.227 H51 C5 #13 C6 5 1 1 0 108.742 -1.807 0.004 -0.001 0.070 C6 C5 #13 H52 1 1 5 0 110.561 0.012 0.013 0.000 0.227 H52 C5 #13 C6 5 1 1 0 110.561 0.012 0.002 0.000 0.070 H51 C5 #13 H52 5 1 5 0 104.997 -3.839 0.004 -0.005 0.115 H52 C5 #13 H51 5 1 5 0 104.997 -3.839 0.002 -0.002 0.115 C5 C6 #14 H61 1 1 5 0 111.665 1.116 0.013 0.008 0.227 H61 C6 #14 C5 5 1 1 0 111.665 1.116 0.001 0.000 0.070 C5 C6 #14 H62 1 1 5 0 110.228 -0.321 0.013 -0.002 0.227 H62 C6 #14 C5 5 1 1 0 110.228 -0.321 0.001 0.000 0.070 C5 C6 #14 H63 1 1 5 0 111.049 0.500 0.013 0.004 0.227 H63 C6 #14 C5 5 1 1 0 111.049 0.500 0.002 0.000 0.070 H61 C6 #14 H62 5 1 5 0 108.080 -0.756 0.001 0.000 0.115 H62 C6 #14 H61 5 1 5 0 108.080 -0.756 0.001 0.000 0.115 H61 C6 #14 H63 5 1 5 0 107.623 -1.213 0.001 0.000 0.115 H63 C6 #14 H61 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115 H62 C6 #14 H63 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H63 C6 #14 H62 5 1 5 0 108.058 -0.778 0.002 0.000 0.115 N2 C7 #15 C8 40 1 1 0 110.603 1.925 0.022 0.032 0.300 C8 C7 #15 N2 1 1 40 0 110.603 1.925 0.013 0.019 0.300 N2 C7 #15 H71 40 1 5 0 110.775 0.905 0.022 0.017 0.335 H71 C7 #15 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023 N2 C7 #15 H72 40 1 5 0 110.411 0.541 0.022 0.010 0.335 H72 C7 #15 N2 5 1 40 0 110.411 0.541 0.004 0.000 0.023 C8 C7 #15 H71 1 1 5 0 110.058 -0.491 0.013 -0.004 0.227 H71 C7 #15 C8 5 1 1 0 110.058 -0.491 0.003 0.000 0.070 C8 C7 #15 H72 1 1 5 0 109.219 -1.330 0.013 -0.010 0.227 H72 C7 #15 C8 5 1 1 0 109.219 -1.330 0.004 -0.001 0.070 H71 C7 #15 H72 5 1 5 0 105.654 -3.182 0.003 -0.003 0.115 H72 C7 #15 H71 5 1 5 0 105.654 -3.182 0.004 -0.004 0.115 C7 C8 #16 H81 1 1 5 0 111.398 0.849 0.013 0.006 0.227 H81 C8 #16 C7 5 1 1 0 111.398 0.849 0.002 0.000 0.070 C7 C8 #16 H82 1 1 5 0 110.257 -0.292 0.013 -0.002 0.227 H82 C8 #16 C7 5 1 1 0 110.257 -0.292 0.001 0.000 0.070 C7 C8 #16 H83 1 1 5 0 111.105 0.556 0.013 0.004 0.227 H83 C8 #16 C7 5 1 1 0 111.105 0.556 0.002 0.000 0.070 H81 C8 #16 H82 5 1 5 0 108.067 -0.769 0.002 0.000 0.115 H82 C8 #16 H81 5 1 5 0 108.067 -0.769 0.001 0.000 0.115 H81 C8 #16 H83 5 1 5 0 107.734 -1.102 0.002 -0.001 0.115 H83 C8 #16 H81 5 1 5 0 107.734 -1.102 0.002 -0.001 0.115 H82 C8 #16 H83 5 1 5 0 108.152 -0.684 0.001 0.000 0.115 H83 C8 #16 H82 5 1 5 0 108.152 -0.684 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4464 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N2 C5 C7 #15 3 40 1 1 -0.781 0.000 0.030 C4 N2 C7 C5 #13 3 40 1 1 0.743 0.000 0.030 C5 N2 C7 C4 #12 1 40 1 3 -0.711 0.000 0.030 CL1 C1 O1 C2 #10 12 3 7 1 -1.773 0.009 0.130 CL1 C1 C2 O1 #5 12 3 1 7 1.630 0.008 0.130 O1 C1 C2 CL1 #1 7 3 1 12 -1.794 0.009 0.130 O2 C3 N1 C2 #10 7 3 9 1 -4.305 0.053 0.130 O2 C3 C2 N1 #7 7 3 1 9 4.368 0.054 0.130 N1 C3 C2 O2 #6 9 3 1 7 -4.010 0.046 0.130 CL4 C4 N1 N2 #8 12 3 9 40 -1.550 0.007 0.130 CL4 C4 N2 N1 #7 12 3 40 9 1.483 0.006 0.130 N1 C4 N2 CL4 #4 9 3 40 12 -1.553 0.007 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1998 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #9 C2 #10 CL2 12 3 1 12 0 170.834 0.027 0.000 0.400 0.300 CL1 C1 #9 C2 #10 CL3 12 3 1 12 0 -72.248 0.393 0.000 0.400 0.300 CL1 C1 #9 C2 #10 C3 12 3 1 3 0 50.753 0.257 0.000 0.400 0.300 CL2 C2 #10 C1 #9 O1 12 1 3 7 0 -11.125 0.382 0.000 0.400 0.400 CL2 C2 #10 C3 #11 O2 12 1 3 7 0 119.857 0.701 0.000 0.400 0.400 CL2 C2 #10 C3 #11 N1 12 1 3 9 2 -64.944 0.416 0.000 0.500 0.350 CL3 C2 #10 C1 #9 O1 12 1 3 7 0 105.793 0.718 0.000 0.400 0.400 CL3 C2 #10 C3 #11 O2 12 1 3 7 0 2.495 0.399 0.000 0.400 0.400 CL3 C2 #10 C3 #11 N1 12 1 3 9 2 177.694 0.002 0.000 0.500 0.350 CL4 C4 #12 N1 #7 C3 12 3 9 3 0 -3.148 0.048 0.000 16.000 0.000 CL4 C4 #12 N2 #8 C5 12 3 40 1 0 1.751 0.004 0.000 3.900 0.000 CL4 C4 #12 N2 #8 C7 12 3 40 1 0 -179.152 0.001 0.000 3.900 0.000 O1 C1 #9 C2 #10 C3 7 3 1 3 0 -131.206 0.593 0.000 0.400 0.400 O2 C3 #11 N1 #7 C4 7 3 9 3 1 -66.394 1.511 0.000 1.800 0.000 O2 C3 #11 C2 #10 C1 7 3 1 3 0 -118.624 0.708 0.000 0.400 0.400 N1 C3 #11 C2 #10 C1 9 3 1 3 2 56.576 0.351 0.000 0.500 0.350 N1 C4 #12 N2 #8 C5 9 3 40 1 0 -179.990 0.000 0.000 3.900 0.000 N1 C4 #12 N2 #8 C7 9 3 40 1 0 -0.893 0.001 0.000 3.900 0.000 N2 C4 #12 N1 #7 C3 40 3 9 3 0 178.673 0.009 0.000 16.000 0.000 N2 C5 #13 C6 #14 H61 40 1 1 5 0 60.590 0.000 0.000 0.000 0.300 N2 C5 #13 C6 #14 H62 40 1 1 5 0 -179.260 0.000 0.000 0.000 0.300 N2 C5 #13 C6 #14 H63 40 1 1 5 0 -59.538 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H81 40 1 1 5 0 60.832 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H82 40 1 1 5 0 -179.191 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H83 40 1 1 5 0 -59.296 0.000 0.000 0.000 0.300 C2 C3 #11 N1 #7 C4 1 3 9 3 1 118.337 1.394 0.000 1.800 0.000 C4 N2 #8 C5 #13 C6 3 40 1 1 0 -87.564 0.109 0.000 0.000 0.250 C4 N2 #8 C5 #13 H51 3 40 1 5 0 152.212 0.111 0.000 0.000 0.250 C4 N2 #8 C5 #13 H52 3 40 1 5 0 36.045 0.086 0.000 0.000 0.250 C4 N2 #8 C7 #15 C8 3 40 1 1 0 -84.782 0.091 0.000 0.000 0.250 C4 N2 #8 C7 #15 H71 3 40 1 5 0 37.528 0.077 0.000 0.000 0.250 C4 N2 #8 C7 #15 H72 3 40 1 5 0 154.212 0.098 0.000 0.000 0.250 C5 N2 #8 C7 #15 C8 1 40 1 1 0 94.396 0.154 0.000 0.000 0.250 C5 N2 #8 C7 #15 H71 1 40 1 5 0 -143.294 0.168 0.000 0.000 0.250 C5 N2 #8 C7 #15 H72 1 40 1 5 0 -26.609 0.147 0.000 0.000 0.250 C6 C5 #13 N2 #8 C7 1 1 40 1 0 93.300 0.146 0.000 0.000 0.250 C7 N2 #8 C5 #13 H51 1 40 1 5 0 -26.925 0.145 0.000 0.000 0.250 C7 N2 #8 C5 #13 H52 1 40 1 5 0 -143.091 0.169 0.000 0.000 0.250 H51 C5 #13 C6 #14 H61 5 1 1 5 0 -178.409 0.000 0.284 -1.386 0.314 H51 C5 #13 C6 #14 H62 5 1 1 5 0 -58.259 -0.785 0.284 -1.386 0.314 H51 C5 #13 C6 #14 H63 5 1 1 5 0 61.463 -0.859 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H61 5 1 1 5 0 -63.629 -0.905 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H62 5 1 1 5 0 56.521 -0.741 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H63 5 1 1 5 0 176.243 -0.003 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H81 5 1 1 5 0 -61.896 -0.869 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H82 5 1 1 5 0 58.081 -0.781 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H83 5 1 1 5 0 177.976 -0.001 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H81 5 1 1 5 0 -177.458 -0.001 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H82 5 1 1 5 0 -57.480 -0.766 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H83 5 1 1 5 0 62.414 -0.880 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.8255 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.053 20.500 55.684 -35.184 -19.272 2.825 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 4.358 -0.243 0.121 -0.364 3.425 4.089 0.276 CL3 #3 CL1 #1 3.405 0.738 2.553 -1.814 4.369 4.089 0.276 CL4 #4 CL2 #2 3.739 -0.143 0.847 -0.990 5.312 4.089 0.276 CL4 #4 CL3 #3 5.005 -0.127 0.019 -0.146 3.982 4.089 0.276 O1 #5 CL2 #2 2.922 1.677 3.198 -1.521 13.854 3.845 0.128 O1 #5 CL3 #3 3.544 -0.080 0.358 -0.437 11.456 3.845 0.128 O2 #6 CL1 #1 3.625 -0.107 0.270 -0.377 10.764 3.845 0.128 O2 #6 CL2 #2 3.656 -0.114 0.243 -0.357 11.110 3.845 0.128 O2 #6 CL3 #3 2.932 1.598 3.085 -1.487 13.806 3.845 0.128 O2 #6 CL4 #4 3.061 0.828 1.956 -1.127 12.715 3.845 0.128 N1 #7 CL1 #1 3.508 0.006 0.603 -0.597 12.893 3.952 0.137 N1 #7 CL2 #2 3.121 1.014 2.284 -1.270 15.056 3.952 0.137 N1 #7 CL3 #3 4.019 -0.135 0.111 -0.246 11.732 3.952 0.137 N1 #7 O1 #5 3.730 -0.070 0.055 -0.126 33.103 3.655 0.072 N2 #8 CL2 #2 4.584 -0.090 0.023 -0.113 16.379 3.995 0.139 N2 #8 O2 #6 4.229 -0.047 0.013 -0.060 34.863 3.717 0.070 C1 #9 O2 #6 3.484 -0.042 0.180 -0.222 -28.842 3.776 0.066 C1 #9 N1 #7 2.958 0.900 1.716 -0.816 -39.296 3.892 0.069 C2 #10 CL4 #4 3.938 -0.135 0.175 -0.310 -12.217 4.017 0.136 C3 #11 CL1 #1 3.092 1.602 3.141 -1.539 -11.928 4.038 0.136 C3 #11 CL4 #4 2.895 3.702 6.049 -2.347 -12.728 4.038 0.136 C3 #11 O1 #5 3.564 -0.055 0.136 -0.192 -28.286 3.776 0.066 C3 #11 N2 #8 3.604 -0.037 0.212 -0.249 -38.684 3.938 0.070 C4 #12 CL1 #1 4.809 -0.073 0.014 -0.087 -10.128 4.038 0.136 C4 #12 CL2 #2 3.565 0.025 0.639 -0.614 -18.888 4.038 0.136 C4 #12 CL3 #3 4.923 -0.064 0.010 -0.074 -13.730 4.038 0.136 C4 #12 O2 #6 2.923 0.660 1.351 -0.691 -33.859 3.776 0.066 C4 #12 C1 #9 4.143 -0.064 0.041 -0.105 40.319 3.984 0.068 C4 #12 C2 #10 3.427 0.055 0.403 -0.348 35.647 3.961 0.068 C5 #13 CL4 #4 3.021 2.044 3.766 -1.722 -6.257 4.017 0.136 C5 #13 N1 #7 3.710 -0.065 0.117 -0.182 -16.159 3.867 0.069 C6 #14 CL4 #4 3.538 0.034 0.655 -0.622 0.000 4.017 0.136 C6 #14 N1 #7 4.446 -0.044 0.011 -0.055 0.000 3.867 0.069 C6 #14 C4 #12 3.313 0.164 0.597 -0.433 0.000 3.961 0.068 C7 #15 CL4 #4 4.044 -0.136 0.125 -0.260 -4.693 4.017 0.136 C7 #15 N1 #7 2.810 1.601 2.693 -1.092 -21.244 3.867 0.069 C7 #15 C3 #11 4.188 -0.061 0.033 -0.094 20.825 3.961 0.068 C7 #15 C6 #14 3.304 0.151 0.576 -0.424 0.000 3.938 0.068 C8 #16 CL4 #4 4.755 -0.075 0.015 -0.090 0.000 4.017 0.136 C8 #16 N1 #7 3.363 0.044 0.388 -0.344 0.000 3.867 0.069 C8 #16 C4 #12 3.231 0.282 0.791 -0.509 0.000 3.961 0.068 C8 #16 C5 #13 3.314 0.140 0.557 -0.416 0.000 3.938 0.068 C8 #16 C6 #14 4.496 -0.045 0.012 -0.057 0.000 3.938 0.068 H51 #17 CL4 #4 4.038 -0.043 0.018 -0.061 0.000 3.713 0.053 H51 #17 C4 #12 3.371 -0.019 0.070 -0.090 0.000 3.633 0.027 H51 #17 C7 #15 2.545 0.888 1.415 -0.527 0.000 3.599 0.028 H51 #17 C8 #16 3.072 0.038 0.196 -0.157 0.000 3.599 0.028 H52 #18 CL4 #4 2.674 1.351 2.228 -0.877 0.000 3.713 0.053 H52 #18 C4 #12 2.741 0.395 0.735 -0.340 0.000 3.633 0.027 H52 #18 C7 #15 3.345 -0.020 0.071 -0.091 0.000 3.599 0.028 H61 #19 CL4 #4 3.022 0.229 0.629 -0.401 0.000 3.713 0.053 H61 #19 N2 #8 2.740 0.328 0.654 -0.326 0.000 3.563 0.030 H61 #19 C4 #12 3.141 0.023 0.165 -0.142 0.000 3.633 0.027 H61 #19 C7 #15 3.797 -0.025 0.014 -0.040 0.000 3.599 0.028 H61 #19 H51 #17 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H61 #19 H52 #18 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H62 #20 N2 #8 3.404 -0.027 0.053 -0.080 0.000 3.563 0.030 H62 #20 H51 #17 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H62 #20 H52 #18 2.482 0.053 0.192 -0.139 0.000 2.970 0.022 H63 #21 N2 #8 2.723 0.358 0.697 -0.339 0.000 3.563 0.030 H63 #21 C4 #12 3.711 -0.027 0.021 -0.048 0.000 3.633 0.027 H63 #21 C7 #15 3.101 0.027 0.175 -0.148 0.000 3.599 0.028 H63 #21 H51 #17 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 H63 #21 H52 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H71 #22 N1 #7 2.543 0.694 1.176 -0.482 0.000 3.489 0.031 H71 #22 C3 #11 3.850 -0.025 0.013 -0.038 0.000 3.633 0.027 H71 #22 C4 #12 2.656 0.590 1.006 -0.416 0.000 3.633 0.027 H71 #22 C5 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H71 #22 C6 #14 3.894 -0.023 0.010 -0.034 0.000 3.599 0.028 H72 #23 C4 #12 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027 H72 #23 C5 #13 2.551 0.865 1.383 -0.519 0.000 3.599 0.028 H72 #23 C6 #14 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H72 #23 H51 #17 2.327 0.180 0.389 -0.210 0.000 2.970 0.022 H72 #23 H63 #21 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H81 #24 N1 #7 2.888 0.096 0.308 -0.213 0.000 3.489 0.031 H81 #24 N2 #8 2.738 0.331 0.658 -0.327 0.000 3.563 0.030 H81 #24 C4 #12 3.034 0.069 0.246 -0.177 0.000 3.633 0.027 H81 #24 C5 #13 3.808 -0.025 0.014 -0.039 0.000 3.599 0.028 H81 #24 H71 #22 2.527 0.033 0.156 -0.124 0.000 2.970 0.022 H81 #24 H72 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #25 N2 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H82 #25 H71 #22 2.485 0.052 0.189 -0.137 0.000 2.970 0.022 H82 #25 H72 #23 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H83 #26 N2 #8 2.722 0.360 0.700 -0.340 0.000 3.563 0.030 H83 #26 C4 #12 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027 H83 #26 C5 #13 3.116 0.022 0.166 -0.144 0.000 3.599 0.028 H83 #26 H51 #17 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H83 #26 H71 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #26 H72 #23 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIGLEK : OBAFLUORIN ACETONITRILE SOLVATE 9909908401 MOL halgren O E = 87.7406 G = 4.45E-07 MMFF94S New Structure Name/Conformational Index: DIGLEK RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6 O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10 N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20 C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3 C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37 C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5 H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5 H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532 O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655 N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258 C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150 C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544 C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150 C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150 H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150 H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000 O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000 N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000 C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000 H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.74065 Bond Stretching 5.41993 Angle Bending 13.61545 Out-of-Plane Bending 0.09266 Stretch-Bend 0.24497 Bond Torsion Rotatable Bonds 2.04044 Ring Bonds 2.24657 Total Torsion 4.28701 Nonbonded vdW Repulsion 100.69378 vdW Attraction -55.81579 Net vdW 44.87799 Electrostatic 19.20262 RMS gradient = 3.66E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #10 7 3 0 1.209 1.222 -0.013 0.153 12.950 O2 #2 C1 #10 6 3 0 1.356 1.355 0.001 0.000 5.801 O2 #2 C3 #12 6 20 0 1.468 1.433 0.035 0.451 5.623 O11 #3 C11 #20 7 3 0 1.230 1.222 0.008 0.052 12.950 O13 #4 C13 #22 6 37 0 1.375 1.376 -0.001 0.001 5.614 O13 #4 H13 #40 6 29 0 0.986 0.973 0.013 0.088 7.839 O14 #5 C14 #23 6 37 0 1.365 1.376 -0.011 0.048 5.614 O14 #5 H14 #39 6 29 0 0.979 0.973 0.006 0.019 7.839 O15 #6 N2 #9 32 45 0 1.239 1.233 0.006 0.027 9.420 O16 #7 N2 #9 32 45 0 1.240 1.233 0.007 0.030 9.420 N1 #8 C2 #11 10 20 0 1.485 1.456 0.029 0.250 4.240 N1 #8 C11 #20 10 3 0 1.379 1.369 0.010 0.039 5.829 N1 #8 H1 #38 10 28 0 1.013 1.015 -0.002 0.002 6.663 N2 #9 C8 #17 45 37 0 1.468 1.431 0.037 0.426 4.705 C1 #10 C2 #11 3 20 0 1.545 1.530 0.015 0.054 3.298 C2 #11 C3 #12 20 20 0 1.550 1.526 0.024 0.144 3.663 C2 #11 H2 #27 20 5 0 1.097 1.093 0.004 0.005 4.852 C3 #12 C4 #13 20 1 0 1.531 1.504 0.027 0.226 4.650 C3 #12 H3 #28 20 5 0 1.098 1.093 0.005 0.009 4.852 C4 #13 C5 #14 1 37 0 1.511 1.486 0.025 0.214 4.957 C4 #13 H41 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #13 H42 #30 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #14 C6 #15 37 37 0 1.403 1.374 0.029 0.319 5.573 C5 #14 C10 #19 37 37 0 1.405 1.374 0.031 0.368 5.573 C6 #15 C7 #16 37 37 0 1.398 1.374 0.024 0.217 5.573 C6 #15 H6 #31 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #16 C8 #17 37 37 0 1.400 1.374 0.026 0.249 5.573 C7 #16 H7 #32 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #17 C9 #18 37 37 0 1.399 1.374 0.025 0.237 5.573 C9 #18 C10 #19 37 37 0 1.397 1.374 0.023 0.207 5.573 C9 #18 H9 #33 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #19 H10 #34 37 5 0 1.089 1.084 0.005 0.008 5.306 C11 #20 C12 #21 3 37 1 1.486 1.457 0.029 0.251 4.488 C12 #21 C13 #22 37 37 0 1.402 1.374 0.028 0.305 5.573 C12 #21 C17 #26 37 37 0 1.404 1.374 0.030 0.341 5.573 C13 #22 C14 #23 37 37 0 1.393 1.374 0.019 0.144 5.573 C14 #23 C15 #24 37 37 0 1.387 1.374 0.013 0.070 5.573 C15 #24 C16 #25 37 37 0 1.394 1.374 0.020 0.158 5.573 C15 #24 H15 #35 37 5 0 1.087 1.084 0.003 0.003 5.306 C16 #25 C17 #26 37 37 0 1.400 1.374 0.026 0.266 5.573 C16 #25 H16 #36 37 5 0 1.088 1.084 0.004 0.006 5.306 C17 #26 H17 #37 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 5.4199 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O2 #2 C3 3 6 20 4 92.736 91.216 1.520 0.088 1.748 C13 O13 #4 H13 37 6 29 0 107.224 105.409 1.815 0.052 0.726 C14 O14 #5 H14 37 6 29 0 105.231 105.409 -0.178 0.001 0.726 C2 N1 #8 C11 20 10 3 0 120.612 122.540 -1.928 0.077 0.936 C2 N1 #8 H1 20 10 28 0 119.375 123.394 -4.019 0.202 0.555 C11 N1 #8 H1 3 10 28 0 120.006 120.277 -0.271 0.001 0.575 O15 N2 #9 O16 32 45 32 0 124.478 128.036 -3.558 0.417 1.467 O15 N2 #9 C8 32 45 37 0 117.812 117.857 -0.045 0.000 1.298 O16 N2 #9 C8 32 45 37 0 117.709 117.857 -0.148 0.001 1.298 O1 C1 #10 O2 7 3 6 0 128.562 124.425 4.137 0.421 1.155 O1 C1 #10 C2 7 3 20 0 137.334 129.492 7.842 0.909 0.713 O2 C1 #10 C2 6 3 20 4 94.076 93.130 0.946 0.029 1.495 N1 C2 #11 C1 10 20 3 0 116.201 113.988 2.213 0.107 1.016 N1 C2 #11 C3 10 20 20 0 117.971 113.170 4.801 0.504 1.032 N1 C2 #11 H2 10 20 5 0 111.736 112.010 -0.274 0.001 0.663 C1 C2 #11 C3 3 20 20 4 82.705 88.961 -6.256 1.365 1.524 C1 C2 #11 H2 3 20 5 0 111.183 112.989 -1.806 0.045 0.624 C3 C2 #11 H2 20 20 5 0 114.087 113.940 0.147 0.000 0.564 O2 C3 #12 C2 6 20 20 4 89.605 93.413 -3.808 0.468 1.433 O2 C3 #12 C4 6 20 1 0 108.559 110.677 -2.118 0.123 1.231 O2 C3 #12 H3 6 20 5 0 108.971 111.352 -2.381 0.103 0.818 C2 C3 #12 C4 20 20 1 0 123.087 113.313 9.774 0.980 0.502 C2 C3 #12 H3 20 20 5 0 112.030 113.940 -1.910 0.046 0.564 C4 C3 #12 H3 1 20 5 0 111.635 114.057 -2.422 0.055 0.417 C3 C4 #13 C5 20 1 37 0 112.729 107.428 5.301 0.624 1.052 C3 C4 #13 H41 20 1 5 0 109.827 111.000 -1.173 0.021 0.706 C3 C4 #13 H42 20 1 5 0 109.668 111.000 -1.332 0.028 0.706 C5 C4 #13 H41 37 1 5 0 108.116 109.491 -1.375 0.026 0.627 C5 C4 #13 H42 37 1 5 0 109.910 109.491 0.419 0.002 0.627 H41 C4 #13 H42 5 1 5 0 106.383 108.836 -2.453 0.069 0.516 C4 C5 #14 C6 1 37 37 0 121.386 120.419 0.967 0.016 0.803 C4 C5 #14 C10 1 37 37 0 119.666 120.419 -0.753 0.010 0.803 C6 C5 #14 C10 37 37 37 0 118.915 119.977 -1.062 0.017 0.669 C5 C6 #15 C7 37 37 37 0 120.663 119.977 0.686 0.007 0.669 C5 C6 #15 H6 37 37 5 0 120.838 120.571 0.267 0.001 0.563 C7 C6 #15 H6 37 37 5 0 118.498 120.571 -2.073 0.054 0.563 C6 C7 #16 C8 37 37 37 0 119.634 119.977 -0.343 0.002 0.669 C6 C7 #16 H7 37 37 5 0 119.113 120.571 -1.458 0.026 0.563 C8 C7 #16 H7 37 37 5 0 121.252 120.571 0.681 0.006 0.563 N2 C8 #17 C7 45 37 37 0 119.754 112.337 7.417 1.274 1.114 N2 C8 #17 C9 45 37 37 0 119.792 112.337 7.455 1.286 1.114 C7 C8 #17 C9 37 37 37 0 120.454 119.977 0.477 0.003 0.669 C8 C9 #18 C10 37 37 37 0 119.478 119.977 -0.499 0.004 0.669 C8 C9 #18 H9 37 37 5 0 121.235 120.571 0.664 0.005 0.563 C10 C9 #18 H9 37 37 5 0 119.284 120.571 -1.287 0.021 0.563 C5 C10 #19 C9 37 37 37 0 120.811 119.977 0.834 0.010 0.669 C5 C10 #19 H10 37 37 5 0 120.545 120.571 -0.026 0.000 0.563 C9 C10 #19 H10 37 37 5 0 118.644 120.571 -1.927 0.046 0.563 O11 C11 #20 N1 7 3 10 0 122.506 127.152 -4.646 0.443 0.907 O11 C11 #20 C12 7 3 37 1 119.255 119.968 -0.713 0.008 0.734 N1 C11 #20 C12 10 3 37 1 118.169 112.495 5.674 0.746 1.101 C11 C12 #21 C13 3 37 37 1 118.938 114.475 4.463 0.338 0.798 C11 C12 #21 C17 3 37 37 1 122.072 114.475 7.597 0.956 0.798 C13 C12 #21 C17 37 37 37 0 118.990 119.977 -0.987 0.014 0.669 O13 C13 #22 C12 6 37 37 0 123.613 116.495 7.118 1.022 0.968 O13 C13 #22 C14 6 37 37 0 116.366 116.495 -0.129 0.000 0.968 C12 C13 #22 C14 37 37 37 0 120.020 119.977 0.043 0.000 0.669 O14 C14 #23 C13 6 37 37 0 120.161 116.495 3.666 0.278 0.968 O14 C14 #23 C15 6 37 37 0 118.785 116.495 2.290 0.110 0.968 C13 C14 #23 C15 37 37 37 0 121.054 119.977 1.077 0.017 0.669 C14 C15 #24 C16 37 37 37 0 119.366 119.977 -0.611 0.005 0.669 C14 C15 #24 H15 37 37 5 0 119.960 120.571 -0.611 0.005 0.563 C16 C15 #24 H15 37 37 5 0 120.671 120.571 0.100 0.000 0.563 C15 C16 #25 C17 37 37 37 0 120.265 119.977 0.288 0.001 0.669 C15 C16 #25 H16 37 37 5 0 119.598 120.571 -0.973 0.012 0.563 C17 C16 #25 H16 37 37 5 0 120.136 120.571 -0.435 0.002 0.563 C12 C17 #26 C16 37 37 37 0 120.267 119.977 0.290 0.001 0.669 C12 C17 #26 H17 37 37 5 0 121.768 120.571 1.197 0.018 0.563 C16 C17 #26 H17 37 37 5 0 117.945 120.571 -2.626 0.087 0.563 TOTAL ANGLE STRAIN ENERGY = 13.6155 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O2 #2 C3 3 6 20 4 92.736 1.520 0.001 0.002 0.456 C3 O2 #2 C1 20 6 3 4 92.736 1.520 0.035 0.050 0.379 C13 O13 #4 H13 37 6 29 0 107.224 1.815 -0.001 -0.001 0.241 H13 O13 #4 C13 29 6 37 0 107.224 1.815 0.013 0.008 0.130 C14 O14 #5 H14 37 6 29 0 105.231 -0.178 -0.011 0.001 0.241 H14 O14 #5 C14 29 6 37 0 105.231 -0.178 0.006 0.000 0.130 C2 N1 #8 C11 20 10 3 0 120.612 -1.928 0.029 -0.043 0.300 C11 N1 #8 C2 3 10 20 0 120.612 -1.928 0.010 -0.014 0.300 C2 N1 #8 H1 20 10 28 0 119.375 -4.019 0.029 -0.089 0.300 H1 N1 #8 C2 28 10 20 0 119.375 -4.019 -0.002 0.002 0.100 C11 N1 #8 H1 3 10 28 0 120.006 -0.271 0.010 -0.001 0.137 H1 N1 #8 C11 28 10 3 0 120.006 -0.271 -0.002 0.000 0.066 O15 N2 #9 O16 32 45 32 0 124.478 -3.558 0.006 -0.017 0.300 O16 N2 #9 O15 32 45 32 0 124.478 -3.558 0.007 -0.018 0.300 O15 N2 #9 C8 32 45 37 0 117.812 -0.045 0.006 0.000 0.300 C8 N2 #9 O15 37 45 32 0 117.812 -0.045 0.037 -0.001 0.300 O16 N2 #9 C8 32 45 37 0 117.709 -0.148 0.007 -0.001 0.300 C8 N2 #9 O16 37 45 32 0 117.709 -0.148 0.037 -0.004 0.300 O1 C1 #10 O2 7 3 6 0 128.562 4.137 -0.013 -0.076 0.578 O2 C1 #10 O1 6 3 7 0 128.562 4.137 0.001 0.005 0.494 O1 C1 #10 C2 7 3 20 0 137.334 7.842 -0.013 -0.215 0.865 C2 C1 #10 O1 20 3 7 0 137.334 7.842 0.015 -0.055 -0.181 O2 C1 #10 C2 6 3 20 4 94.076 0.946 0.001 0.003 1.179 C2 C1 #10 O2 20 3 6 4 94.076 0.946 0.015 0.027 0.752 N1 C2 #11 C1 10 20 3 0 116.201 2.213 0.029 0.049 0.300 C1 C2 #11 N1 3 20 10 0 116.201 2.213 0.015 0.026 0.300 N1 C2 #11 C3 10 20 20 0 117.971 4.801 0.029 0.107 0.300 C3 C2 #11 N1 20 20 10 0 117.971 4.801 0.024 0.087 0.300 N1 C2 #11 H2 10 20 5 0 111.736 -0.274 0.029 -0.006 0.300 H2 C2 #11 N1 5 20 10 0 111.736 -0.274 0.004 0.000 0.100 C1 C2 #11 C3 3 20 20 4 82.705 -6.256 0.015 -0.147 0.607 C3 C2 #11 C1 20 20 3 4 82.705 -6.256 0.024 -0.164 0.437 C1 C2 #11 H2 3 20 5 0 111.183 -1.806 0.015 0.003 -0.049 H2 C2 #11 C1 5 20 3 0 111.183 -1.806 0.004 -0.003 0.171 C3 C2 #11 H2 20 20 5 0 114.087 0.147 0.024 0.001 0.079 H2 C2 #11 C3 5 20 20 0 114.087 0.147 0.004 0.000 0.101 O2 C3 #12 C2 6 20 20 4 89.605 -3.808 0.035 -0.272 0.823 C2 C3 #12 O2 20 20 6 4 89.605 -3.808 0.024 -0.091 0.396 O2 C3 #12 C4 6 20 1 0 108.559 -2.118 0.035 -0.055 0.300 C4 C3 #12 O2 1 20 6 0 108.559 -2.118 0.027 -0.043 0.300 O2 C3 #12 H3 6 20 5 0 108.971 -2.381 0.035 -0.064 0.312 H3 C3 #12 O2 5 20 6 0 108.971 -2.381 0.005 -0.002 0.051 C2 C3 #12 C4 20 20 1 0 123.087 9.774 0.024 0.002 0.004 C4 C3 #12 C2 1 20 20 0 123.087 9.774 0.027 0.117 0.179 C2 C3 #12 H3 20 20 5 0 112.030 -1.910 0.024 -0.009 0.079 H3 C3 #12 C2 5 20 20 0 112.030 -1.910 0.005 -0.002 0.101 C4 C3 #12 H3 1 20 5 0 111.635 -2.422 0.027 -0.047 0.290 H3 C3 #12 C4 5 20 1 0 111.635 -2.422 0.005 -0.003 0.098 C3 C4 #13 C5 20 1 37 0 112.729 5.301 0.027 0.107 0.300 C5 C4 #13 C3 37 1 20 0 112.729 5.301 0.025 0.100 0.300 C3 C4 #13 H41 20 1 5 0 109.827 -1.173 0.027 -0.026 0.327 H41 C4 #13 C3 5 1 20 0 109.827 -1.173 0.004 -0.001 0.069 C3 C4 #13 H42 20 1 5 0 109.668 -1.332 0.027 -0.029 0.327 H42 C4 #13 C3 5 1 20 0 109.668 -1.332 0.004 -0.001 0.069 C5 C4 #13 H41 37 1 5 0 108.116 -1.375 0.025 -0.025 0.287 H41 C4 #13 C5 5 1 37 0 108.116 -1.375 0.004 -0.001 0.074 C5 C4 #13 H42 37 1 5 0 109.910 0.419 0.025 0.008 0.287 H42 C4 #13 C5 5 1 37 0 109.910 0.419 0.004 0.000 0.074 H41 C4 #13 H42 5 1 5 0 106.383 -2.453 0.004 -0.003 0.115 H42 C4 #13 H41 5 1 5 0 106.383 -2.453 0.004 -0.003 0.115 C4 C5 #14 C6 1 37 37 0 121.386 0.967 0.025 0.030 0.485 C6 C5 #14 C4 37 37 1 0 121.386 0.967 0.029 0.022 0.311 C4 C5 #14 C10 1 37 37 0 119.666 -0.753 0.025 -0.023 0.485 C10 C5 #14 C4 37 37 1 0 119.666 -0.753 0.031 -0.018 0.311 C6 C5 #14 C10 37 37 37 0 118.915 -1.062 0.029 0.032 -0.411 C10 C5 #14 C6 37 37 37 0 118.915 -1.062 0.031 0.034 -0.411 C5 C6 #15 C7 37 37 37 0 120.663 0.686 0.029 -0.021 -0.411 C7 C6 #15 C5 37 37 37 0 120.663 0.686 0.024 -0.017 -0.411 C5 C6 #15 H6 37 37 5 0 120.838 0.267 0.029 0.005 0.250 H6 C6 #15 C5 5 37 37 0 120.838 0.267 0.004 0.001 0.279 C7 C6 #15 H6 37 37 5 0 118.498 -2.073 0.024 -0.031 0.250 H6 C6 #15 C7 5 37 37 0 118.498 -2.073 0.004 -0.006 0.279 C6 C7 #16 C8 37 37 37 0 119.634 -0.343 0.024 0.008 -0.411 C8 C7 #16 C6 37 37 37 0 119.634 -0.343 0.026 0.009 -0.411 C6 C7 #16 H7 37 37 5 0 119.113 -1.458 0.024 -0.022 0.250 H7 C7 #16 C6 5 37 37 0 119.113 -1.458 0.004 -0.004 0.279 C8 C7 #16 H7 37 37 5 0 121.252 0.681 0.026 0.011 0.250 H7 C7 #16 C8 5 37 37 0 121.252 0.681 0.004 0.002 0.279 N2 C8 #17 C7 45 37 37 0 119.754 7.417 0.037 0.206 0.300 C7 C8 #17 N2 37 37 45 0 119.754 7.417 0.026 0.143 0.300 N2 C8 #17 C9 45 37 37 0 119.792 7.455 0.037 0.207 0.300 C9 C8 #17 N2 37 37 45 0 119.792 7.455 0.025 0.140 0.300 C7 C8 #17 C9 37 37 37 0 120.454 0.477 0.026 -0.013 -0.411 C9 C8 #17 C7 37 37 37 0 120.454 0.477 0.025 -0.012 -0.411 C8 C9 #18 C10 37 37 37 0 119.478 -0.499 0.025 0.013 -0.411 C10 C9 #18 C8 37 37 37 0 119.478 -0.499 0.023 0.012 -0.411 C8 C9 #18 H9 37 37 5 0 121.235 0.664 0.025 0.010 0.250 H9 C9 #18 C8 5 37 37 0 121.235 0.664 0.004 0.002 0.279 C10 C9 #18 H9 37 37 5 0 119.284 -1.287 0.023 -0.019 0.250 H9 C9 #18 C10 5 37 37 0 119.284 -1.287 0.004 -0.004 0.279 C5 C10 #19 C9 37 37 37 0 120.811 0.834 0.031 -0.027 -0.411 C9 C10 #19 C5 37 37 37 0 120.811 0.834 0.023 -0.020 -0.411 C5 C10 #19 H10 37 37 5 0 120.545 -0.026 0.031 -0.001 0.250 H10 C10 #19 C5 5 37 37 0 120.545 -0.026 0.005 0.000 0.279 C9 C10 #19 H10 37 37 5 0 118.644 -1.927 0.023 -0.028 0.250 H10 C10 #19 C9 5 37 37 0 118.644 -1.927 0.005 -0.006 0.279 O11 C11 #20 N1 7 3 10 0 122.506 -4.646 0.008 -0.067 0.771 N1 C11 #20 O11 10 3 7 0 122.506 -4.646 0.010 -0.040 0.353 O11 C11 #20 C12 7 3 37 2 119.255 -0.713 0.008 -0.009 0.707 C12 C11 #20 O11 37 3 7 2 119.255 -0.713 0.029 0.000 0.007 N1 C11 #20 C12 10 3 37 2 118.169 5.674 0.010 0.042 0.300 C12 C11 #20 N1 37 3 10 2 118.169 5.674 0.029 0.123 0.300 C11 C12 #21 C13 3 37 37 1 118.938 4.463 0.029 0.058 0.179 C13 C12 #21 C11 37 37 3 1 118.938 4.463 0.028 0.069 0.217 C11 C12 #21 C17 3 37 37 1 122.072 7.597 0.029 0.098 0.179 C17 C12 #21 C11 37 37 3 1 122.072 7.597 0.030 0.125 0.217 C13 C12 #21 C17 37 37 37 0 118.990 -0.987 0.028 0.029 -0.411 C17 C12 #21 C13 37 37 37 0 118.990 -0.987 0.030 0.031 -0.411 O13 C13 #22 C12 6 37 37 0 123.613 7.118 -0.001 -0.019 0.830 C12 C13 #22 O13 37 37 6 0 123.613 7.118 0.028 0.172 0.339 O13 C13 #22 C14 6 37 37 0 116.366 -0.129 -0.001 0.000 0.830 C14 C13 #22 O13 37 37 6 0 116.366 -0.129 0.019 -0.002 0.339 C12 C13 #22 C14 37 37 37 0 120.020 0.043 0.028 -0.001 -0.411 C14 C13 #22 C12 37 37 37 0 120.020 0.043 0.019 -0.001 -0.411 O14 C14 #23 C13 6 37 37 0 120.161 3.666 -0.011 -0.082 0.830 C13 C14 #23 O14 37 37 6 0 120.161 3.666 0.019 0.060 0.339 O14 C14 #23 C15 6 37 37 0 118.785 2.290 -0.011 -0.051 0.830 C15 C14 #23 O14 37 37 6 0 118.785 2.290 0.013 0.026 0.339 C13 C14 #23 C15 37 37 37 0 121.054 1.077 0.019 -0.021 -0.411 C15 C14 #23 C13 37 37 37 0 121.054 1.077 0.013 -0.015 -0.411 C14 C15 #24 C16 37 37 37 0 119.366 -0.611 0.013 0.008 -0.411 C16 C15 #24 C14 37 37 37 0 119.366 -0.611 0.020 0.013 -0.411 C14 C15 #24 H15 37 37 5 0 119.960 -0.611 0.013 -0.005 0.250 H15 C15 #24 C14 5 37 37 0 119.960 -0.611 0.003 -0.001 0.279 C16 C15 #24 H15 37 37 5 0 120.671 0.100 0.020 0.001 0.250 H15 C15 #24 C16 5 37 37 0 120.671 0.100 0.003 0.000 0.279 C15 C16 #25 C17 37 37 37 0 120.265 0.288 0.020 -0.006 -0.411 C17 C16 #25 C15 37 37 37 0 120.265 0.288 0.026 -0.008 -0.411 C15 C16 #25 H16 37 37 5 0 119.598 -0.973 0.020 -0.012 0.250 H16 C16 #25 C15 5 37 37 0 119.598 -0.973 0.004 -0.003 0.279 C17 C16 #25 H16 37 37 5 0 120.136 -0.435 0.026 -0.007 0.250 H16 C16 #25 C17 5 37 37 0 120.136 -0.435 0.004 -0.001 0.279 C12 C17 #26 C16 37 37 37 0 120.267 0.290 0.030 -0.009 -0.411 C16 C17 #26 C12 37 37 37 0 120.267 0.290 0.026 -0.008 -0.411 C12 C17 #26 H17 37 37 5 0 121.768 1.197 0.030 0.023 0.250 H17 C17 #26 C12 5 37 37 0 121.768 1.197 0.002 0.001 0.279 C16 C17 #26 H17 37 37 5 0 117.945 -2.626 0.026 -0.044 0.250 H17 C17 #26 C16 5 37 37 0 117.945 -2.626 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2450 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C11 H1 #38 20 10 3 28 0.854 0.000 0.015 C2 N1 H1 C11 #20 20 10 28 3 -0.843 0.000 0.015 C11 N1 H1 C2 #11 3 10 28 20 0.849 0.000 0.015 O15 N2 O16 C8 #17 32 45 32 37 -0.318 0.000 0.150 O15 N2 C8 O16 #7 32 45 37 32 0.296 0.000 0.150 O16 N2 C8 O15 #6 32 45 37 32 -0.296 0.000 0.150 O1 C1 O2 C2 #11 7 3 6 20 1.680 0.009 0.141 O1 C1 C2 O2 #2 7 3 20 6 -1.938 0.012 0.141 O2 C1 C2 O1 #1 6 3 20 7 1.317 0.005 0.141 C4 C5 C6 C10 #19 1 37 37 37 1.811 0.003 0.040 C4 C5 C10 C6 #15 1 37 37 37 -1.779 0.003 0.040 C6 C5 C10 C4 #13 37 37 37 1 1.766 0.003 0.040 C5 C6 C7 H6 #31 37 37 37 5 0.253 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 -0.253 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.248 0.000 0.015 C6 C7 C8 H7 #32 37 37 37 5 0.142 0.000 0.015 C6 C7 H7 C8 #17 37 37 5 37 -0.141 0.000 0.015 C8 C7 H7 C6 #15 37 37 5 37 0.144 0.000 0.015 N2 C8 C7 C9 #18 45 37 37 37 0.232 0.000 0.035 N2 C8 C9 C7 #16 45 37 37 37 -0.232 0.000 0.035 C7 C8 C9 N2 #9 37 37 37 45 0.234 0.000 0.035 C8 C9 C10 H9 #33 37 37 37 5 0.569 0.000 0.015 C8 C9 H9 C10 #19 37 37 5 37 -0.579 0.000 0.015 C10 C9 H9 C8 #17 37 37 5 37 0.567 0.000 0.015 C5 C10 C9 H10 #34 37 37 37 5 -0.316 0.000 0.015 C5 C10 H10 C9 #18 37 37 5 37 0.315 0.000 0.015 C9 C10 H10 C5 #14 37 37 5 37 -0.309 0.000 0.015 O11 C11 N1 C12 #21 7 3 10 37 -2.712 0.019 0.116 O11 C11 C12 N1 #8 7 3 37 10 2.621 0.017 0.116 N1 C11 C12 O11 #3 10 3 37 7 -2.594 0.017 0.116 C11 C12 C13 C17 #26 3 37 37 37 0.130 0.000 0.027 C11 C12 C17 C13 #22 3 37 37 37 -0.134 0.000 0.027 C13 C12 C17 C11 #20 37 37 37 3 0.130 0.000 0.027 O13 C13 C12 C14 #23 6 37 37 37 -0.394 0.000 0.048 O13 C13 C14 C12 #21 6 37 37 37 0.366 0.000 0.048 C12 C13 C14 O13 #4 37 37 37 6 -0.379 0.000 0.048 O14 C14 C13 C15 #24 6 37 37 37 0.104 0.000 0.048 O14 C14 C15 C13 #22 6 37 37 37 -0.103 0.000 0.048 C13 C14 C15 O14 #5 37 37 37 6 0.105 0.000 0.048 C14 C15 C16 H15 #35 37 37 37 5 0.603 0.000 0.015 C14 C15 H15 C16 #25 37 37 5 37 -0.606 0.000 0.015 C16 C15 H15 C14 #23 37 37 5 37 0.611 0.000 0.015 C15 C16 C17 H16 #36 37 37 37 5 0.347 0.000 0.015 C15 C16 H16 C17 #26 37 37 5 37 -0.344 0.000 0.015 C17 C16 H16 C15 #24 37 37 5 37 0.346 0.000 0.015 C12 C17 C16 H17 #37 37 37 37 5 -1.442 0.001 0.015 C12 C17 H17 C16 #25 37 37 5 37 1.465 0.001 0.015 C16 C17 H17 C12 #21 37 37 5 37 -1.410 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0927 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #10 O2 #2 C3 7 3 6 20 0 -170.901 0.145 0.700 6.500 -0.400 O1 C1 #10 C2 #11 N1 7 3 20 10 0 53.343 0.269 0.000 0.400 0.400 O1 C1 #10 C2 #11 C3 7 3 20 20 0 170.989 0.000 0.000 0.000 0.000 O1 C1 #10 C2 #11 H2 7 3 20 5 0 -75.954 -0.022 0.000 0.000 -0.131 O2 C1 #10 C2 #11 N1 6 3 20 10 0 -124.714 -0.295 0.000 0.000 -0.300 O2 C1 #10 C2 #11 C3 6 3 20 20 4 -7.068 -0.290 0.000 0.000 -0.300 O2 C1 #10 C2 #11 H2 6 3 20 5 0 105.989 -0.261 0.000 0.000 -0.300 O2 C3 #12 C2 #11 N1 6 20 20 10 0 122.361 0.199 0.000 0.000 0.200 O2 C3 #12 C2 #11 C1 6 20 20 3 4 6.511 0.000 0.000 0.000 0.000 O2 C3 #12 C2 #11 H2 6 20 20 5 0 -103.475 -0.066 0.000 0.000 -0.080 O2 C3 #12 C4 #13 C5 6 20 1 37 0 -173.255 0.011 0.000 0.000 0.350 O2 C3 #12 C4 #13 H41 6 20 1 5 0 66.120 0.009 0.000 0.000 0.350 O2 C3 #12 C4 #13 H42 6 20 1 5 0 -50.448 0.021 0.000 0.000 0.350 O11 C11 #20 N1 #8 C2 7 3 10 20 0 -2.240 0.009 0.000 6.000 0.000 O11 C11 #20 N1 #8 H1 7 3 10 28 0 176.774 0.014 1.168 4.857 -0.341 O11 C11 #20 C12 #21 C13 7 3 37 37 1 -21.052 0.291 0.000 2.256 0.000 O11 C11 #20 C12 #21 C17 7 3 37 37 1 159.102 0.287 0.000 2.256 0.000 O13 C13 #22 C12 #21 C11 6 37 37 3 0 2.069 0.009 0.000 7.000 0.000 O13 C13 #22 C12 #21 C17 6 37 37 37 0 -178.079 0.008 0.000 7.000 0.000 O13 C13 #22 C14 #23 O14 6 37 37 6 0 -0.847 0.002 0.000 7.000 0.000 O13 C13 #22 C14 #23 C15 6 37 37 37 0 179.032 0.002 0.000 7.000 0.000 O14 C14 #23 C13 #22 C12 6 37 37 37 0 178.730 0.003 0.000 7.000 0.000 O14 C14 #23 C15 #24 C16 6 37 37 37 0 179.640 0.000 0.000 7.000 0.000 O14 C14 #23 C15 #24 H15 6 37 37 5 0 0.336 0.000 0.000 7.000 0.000 O15 N2 #9 C8 #17 C7 32 45 37 37 0 -179.303 0.000 0.000 1.800 0.000 O15 N2 #9 C8 #17 C9 32 45 37 37 0 0.964 0.001 0.000 1.800 0.000 O16 N2 #9 C8 #17 C7 32 45 37 37 0 0.362 0.000 0.000 1.800 0.000 O16 N2 #9 C8 #17 C9 32 45 37 37 0 -179.370 0.000 0.000 1.800 0.000 N1 C2 #11 C3 #12 C4 10 20 20 1 0 10.313 0.186 0.000 0.000 0.200 N1 C2 #11 C3 #12 H3 10 20 20 5 0 -127.278 0.193 0.000 0.000 0.200 N1 C11 #20 C12 #21 C13 10 3 37 37 1 155.975 0.414 0.000 2.500 0.000 N1 C11 #20 C12 #21 C17 10 3 37 37 1 -23.872 0.409 0.000 2.500 0.000 N2 C8 #17 C7 #16 C6 45 37 37 37 0 -178.984 0.002 0.000 7.000 0.000 N2 C8 #17 C7 #16 H7 45 37 37 5 0 0.850 0.002 0.000 7.000 0.000 N2 C8 #17 C9 #18 C10 45 37 37 37 0 178.761 0.003 0.000 7.000 0.000 N2 C8 #17 C9 #18 H9 45 37 37 5 0 -0.574 0.001 0.000 7.000 0.000 C1 O2 #2 C3 #12 C2 3 6 20 20 4 -7.374 0.209 0.000 0.000 0.217 C1 O2 #2 C3 #12 C4 3 6 20 1 0 117.625 0.398 0.000 0.000 0.400 C1 O2 #2 C3 #12 H3 3 6 20 5 0 -120.595 0.400 0.000 0.000 0.400 C1 C2 #11 N1 #8 C11 3 20 10 3 0 -171.030 0.000 0.000 0.000 0.000 C1 C2 #11 N1 #8 H1 3 20 10 28 0 9.950 0.000 0.000 0.000 0.000 C1 C2 #11 C3 #12 C4 3 20 20 1 0 -105.537 0.173 0.000 0.000 0.200 C1 C2 #11 C3 #12 H3 3 20 20 5 0 116.872 0.082 0.000 0.000 0.083 C2 N1 #8 C11 #20 C12 20 10 3 37 2 -179.164 0.001 0.000 6.000 0.000 C2 C1 #10 O2 #2 C3 20 3 6 20 4 7.415 0.060 0.000 3.600 0.000 C2 C3 #12 C4 #13 C5 20 20 1 37 0 -71.128 0.029 0.000 0.000 0.350 C2 C3 #12 C4 #13 H41 20 20 1 5 0 168.247 0.033 0.000 0.000 0.361 C2 C3 #12 C4 #13 H42 20 20 1 5 0 51.679 0.017 0.000 0.000 0.361 C3 C2 #11 N1 #8 C11 20 20 10 3 0 93.168 0.000 0.000 0.000 0.000 C3 C2 #11 N1 #8 H1 20 20 10 28 0 -85.852 0.000 0.000 0.000 0.000 C3 C4 #13 C5 #14 C6 20 1 37 37 0 -54.953 0.003 0.000 0.000 0.200 C3 C4 #13 C5 #14 C10 20 1 37 37 0 127.132 0.193 0.000 0.000 0.200 C4 C3 #12 C2 #11 H2 1 20 20 5 0 144.476 0.257 0.067 0.081 0.347 C4 C5 #14 C6 #15 C7 1 37 37 37 0 179.738 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 1 37 37 5 0 0.032 0.000 0.000 7.000 0.000 C4 C5 #14 C10 #19 C9 1 37 37 37 0 -179.926 0.000 0.000 7.000 0.000 C4 C5 #14 C10 #19 H10 1 37 37 5 0 -0.293 0.000 0.000 7.000 0.000 C5 C4 #13 C3 #12 H3 37 1 20 5 0 66.607 0.010 0.000 0.000 0.350 C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.928 0.002 0.000 7.000 0.000 C5 C6 #15 C7 #16 H7 37 37 37 5 0 -178.910 0.003 0.000 7.000 0.000 C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.475 0.000 0.000 7.000 0.000 C5 C10 #19 C9 #18 H9 37 37 37 5 0 178.873 0.003 0.000 7.000 0.000 C6 C5 #14 C4 #13 H41 37 37 1 5 0 66.646 -0.342 0.000 -0.420 0.391 C6 C5 #14 C4 #13 H42 37 37 1 5 0 -177.624 0.001 0.000 -0.420 0.391 C6 C5 #14 C10 #19 C9 37 37 37 37 0 2.107 0.009 0.000 7.000 0.000 C6 C5 #14 C10 #19 H10 37 37 37 5 0 -178.260 0.006 0.000 7.000 0.000 C6 C7 #16 C8 #17 C9 37 37 37 37 0 0.747 0.001 0.000 7.000 0.000 C7 C6 #15 C5 #14 C10 37 37 37 37 0 -2.331 0.012 0.000 7.000 0.000 C7 C8 #17 C9 #18 C10 37 37 37 37 0 -0.970 0.002 0.000 7.000 0.000 C7 C8 #17 C9 #18 H9 37 37 37 5 0 179.695 0.000 0.000 7.000 0.000 C8 C7 #16 C6 #15 H6 37 37 37 5 0 -179.360 0.001 0.000 7.000 0.000 C8 C9 #18 C10 #19 H10 37 37 37 5 0 179.885 0.000 0.000 7.000 0.000 C9 C8 #17 C7 #16 H7 37 37 37 5 0 -179.419 0.001 0.000 7.000 0.000 C10 C5 #14 C4 #13 H41 37 37 1 5 0 -111.269 0.006 0.000 -0.420 0.391 C10 C5 #14 C4 #13 H42 37 37 1 5 0 4.460 0.383 0.000 -0.420 0.391 C10 C5 #14 C6 #15 H6 37 37 37 5 0 177.963 0.009 0.000 7.000 0.000 C11 N1 #8 C2 #11 H2 3 10 20 5 0 -42.001 0.000 0.000 0.000 0.000 C11 C12 #21 C13 #22 C14 3 37 37 37 0 -177.475 0.014 0.000 7.000 0.000 C11 C12 #21 C17 #26 C16 3 37 37 37 0 178.072 0.008 0.000 7.000 0.000 C11 C12 #21 C17 #26 H17 3 37 37 5 0 -3.624 0.028 0.000 7.000 0.000 C12 C11 #20 N1 #8 H1 37 3 10 28 2 -0.150 0.000 0.000 6.000 0.000 C12 C13 #22 O13 #4 H13 37 37 6 29 0 11.283 0.107 0.000 2.801 0.000 C12 C13 #22 C14 #23 C15 37 37 37 37 0 -1.392 0.004 0.000 7.000 0.000 C12 C17 #26 C16 #25 C15 37 37 37 37 0 0.167 0.000 0.000 7.000 0.000 C12 C17 #26 C16 #25 H16 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000 C13 C12 #21 C17 #26 C16 37 37 37 37 0 -1.774 0.007 0.000 7.000 0.000 C13 C12 #21 C17 #26 H17 37 37 37 5 0 176.530 0.026 0.000 7.000 0.000 C13 C14 #23 O14 #5 H14 37 37 6 29 0 -1.389 0.002 0.000 2.801 0.000 C13 C14 #23 C15 #24 C16 37 37 37 37 0 -0.240 0.000 0.000 7.000 0.000 C13 C14 #23 C15 #24 H15 37 37 37 5 0 -179.544 0.000 0.000 7.000 0.000 C14 C13 #22 O13 #4 H13 37 37 6 29 0 -169.157 0.099 0.000 2.801 0.000 C14 C13 #22 C12 #21 C17 37 37 37 37 0 2.376 0.012 0.000 7.000 0.000 C14 C15 #24 C16 #25 C17 37 37 37 37 0 0.850 0.002 0.000 7.000 0.000 C14 C15 #24 C16 #25 H16 37 37 37 5 0 -178.751 0.003 0.000 7.000 0.000 C15 C14 #23 O14 #5 H14 37 37 6 29 0 178.730 0.001 0.000 2.801 0.000 C15 C16 #25 C17 #26 H17 37 37 37 5 0 -178.200 0.007 0.000 7.000 0.000 C17 C16 #25 C15 #24 H15 37 37 37 5 0 -179.851 0.000 0.000 7.000 0.000 H2 C2 #11 N1 #8 H1 5 20 10 28 0 138.979 0.000 0.000 0.000 0.000 H2 C2 #11 C3 #12 H3 5 20 20 5 0 6.885 0.410 0.000 0.000 0.424 H3 C3 #12 C4 #13 H41 5 20 1 5 0 -54.017 0.008 0.000 0.000 0.344 H3 C3 #12 C4 #13 H42 5 20 1 5 0 -170.586 0.020 0.000 0.000 0.344 H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.802 0.001 0.000 7.000 0.000 H9 C9 #18 C10 #19 H10 5 37 37 5 0 -0.767 0.001 0.000 7.000 0.000 H15 C15 #24 C16 #25 H16 5 37 37 5 0 0.548 0.001 0.000 7.000 0.000 H16 C16 #25 C17 #26 H17 5 37 37 5 0 1.399 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2870 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.121 44.878 100.694 -55.816 19.203 2.040 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O13 #4 O11 #3 2.599 1.482 2.579 -1.097 38.051 3.526 0.076 O14 #5 O13 #4 2.690 1.067 1.999 -0.933 25.771 3.558 0.076 O15 #6 O13 #4 3.811 -0.068 0.035 -0.103 23.814 3.590 0.076 O15 #6 O14 #5 4.070 -0.052 0.015 -0.067 22.317 3.590 0.076 O16 #7 O13 #4 4.053 -0.053 0.016 -0.069 22.409 3.590 0.076 N1 #8 O1 #1 3.270 0.019 0.341 -0.322 28.005 3.717 0.070 N1 #8 O2 #2 3.307 0.011 0.329 -0.318 19.820 3.742 0.071 N1 #8 O13 #4 4.207 -0.050 0.015 -0.066 27.205 3.742 0.071 N2 #9 O13 #4 3.541 -0.046 0.182 -0.228 -44.661 3.827 0.069 C1 #10 O11 #3 4.332 -0.042 0.011 -0.053 -28.813 3.776 0.066 C2 #11 O11 #3 2.807 1.053 1.917 -0.864 -13.815 3.747 0.067 C3 #12 O1 #1 3.245 0.052 0.391 -0.339 -11.110 3.747 0.067 C3 #12 O11 #3 3.590 -0.062 0.114 -0.176 -13.411 3.747 0.067 C4 #13 O1 #1 4.208 -0.047 0.015 -0.062 -6.380 3.747 0.067 C4 #13 O11 #3 4.091 -0.054 0.021 -0.075 -6.559 3.747 0.067 C4 #13 N1 #8 3.091 0.515 1.161 -0.646 -7.452 3.914 0.070 C4 #13 C1 #10 3.137 0.477 1.093 -0.616 7.480 3.961 0.068 C5 #14 O2 #2 3.794 -0.059 0.100 -0.159 3.792 3.936 0.063 C5 #14 O11 #3 3.538 -0.020 0.216 -0.236 7.570 3.916 0.061 C5 #14 O13 #4 4.492 -0.041 0.011 -0.053 5.586 3.936 0.063 C5 #14 N1 #8 3.293 0.308 0.833 -0.525 9.337 4.055 0.068 C5 #14 N2 #9 4.273 -0.066 0.043 -0.108 -9.998 4.115 0.069 C5 #14 C1 #10 4.272 -0.063 0.039 -0.101 -7.354 4.095 0.067 C5 #14 C2 #11 3.350 0.237 0.712 -0.475 -2.922 4.075 0.067 C6 #15 O2 #2 4.481 -0.042 0.012 -0.053 4.484 3.936 0.063 C6 #15 O11 #3 3.523 -0.015 0.228 -0.243 7.947 3.916 0.061 C6 #15 O13 #4 4.378 -0.047 0.016 -0.062 5.990 3.936 0.063 C6 #15 O16 #7 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064 C6 #15 N1 #8 4.062 -0.068 0.066 -0.134 7.934 4.055 0.068 C6 #15 N2 #9 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069 C6 #15 C2 #11 3.918 -0.062 0.110 -0.172 -3.490 4.075 0.067 C6 #15 C3 #12 3.084 0.917 1.726 -0.808 -3.074 4.075 0.067 C7 #16 O11 #3 3.814 -0.060 0.085 -0.145 7.347 3.916 0.061 C7 #16 O13 #4 3.828 -0.061 0.089 -0.150 6.839 3.936 0.063 C7 #16 O15 #6 3.585 -0.025 0.220 -0.244 5.344 3.955 0.064 C7 #16 O16 #7 2.741 2.530 3.901 -1.371 6.959 3.955 0.064 C7 #16 C3 #12 4.400 -0.056 0.025 -0.080 -2.887 4.075 0.067 C7 #16 C4 #13 3.826 -0.053 0.147 -0.201 -1.383 4.075 0.067 C8 #17 O11 #3 4.110 -0.056 0.033 -0.089 -6.051 3.916 0.061 C8 #17 O13 #4 3.345 0.098 0.460 -0.361 -6.928 3.936 0.063 C8 #17 C4 #13 4.316 -0.060 0.032 -0.091 1.451 4.075 0.067 C8 #17 C5 #14 2.805 3.816 5.623 -1.808 -1.665 4.193 0.068 C9 #18 O11 #3 4.155 -0.054 0.028 -0.083 6.752 3.916 0.061 C9 #18 O13 #4 3.515 -0.006 0.256 -0.262 7.440 3.936 0.063 C9 #18 O15 #6 2.744 2.507 3.870 -1.363 6.954 3.955 0.064 C9 #18 O16 #7 3.584 -0.024 0.220 -0.245 5.345 3.955 0.064 C9 #18 N1 #8 4.466 -0.053 0.019 -0.072 7.225 4.055 0.068 C9 #18 C4 #13 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067 C9 #18 C6 #15 2.800 3.891 5.722 -1.831 1.966 4.193 0.068 C10 #19 O11 #3 3.882 -0.061 0.068 -0.129 7.221 3.916 0.061 C10 #19 O13 #4 4.102 -0.059 0.037 -0.096 6.388 3.936 0.063 C10 #19 O15 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 C10 #19 N1 #8 3.567 0.019 0.332 -0.313 9.019 4.055 0.068 C10 #19 N2 #9 3.759 -0.035 0.215 -0.250 -8.896 4.115 0.069 C10 #19 C2 #11 4.137 -0.066 0.055 -0.120 -3.307 4.075 0.067 C10 #19 C3 #12 3.660 -0.014 0.254 -0.268 -2.597 4.075 0.067 C10 #19 C7 #16 2.796 3.944 5.791 -1.847 1.969 4.193 0.068 C11 #20 O13 #4 2.887 0.878 1.673 -0.795 -24.557 3.799 0.067 C11 #20 C1 #10 3.849 -0.065 0.105 -0.170 23.167 3.984 0.068 C11 #20 C3 #12 3.458 0.035 0.363 -0.328 9.958 3.961 0.068 C11 #20 C4 #13 3.801 -0.063 0.114 -0.177 6.729 3.961 0.068 C11 #20 C5 #14 3.434 0.151 0.571 -0.420 -7.437 4.095 0.067 C11 #20 C6 #15 3.887 -0.059 0.129 -0.188 -6.880 4.095 0.067 C11 #20 C7 #16 4.320 -0.061 0.034 -0.094 -6.198 4.095 0.067 C11 #20 C8 #17 4.357 -0.059 0.030 -0.089 5.450 4.095 0.067 C11 #20 C9 #18 3.992 -0.066 0.093 -0.158 -6.702 4.095 0.067 C11 #20 C10 #19 3.514 0.076 0.439 -0.362 -7.600 4.095 0.067 C12 #21 O14 #5 3.670 -0.047 0.151 -0.198 -3.073 3.936 0.063 C12 #21 C2 #11 3.840 -0.055 0.141 -0.196 1.534 4.075 0.067 C12 #21 C5 #14 4.212 -0.068 0.064 -0.132 -0.964 4.193 0.068 C12 #21 C6 #15 4.769 -0.046 0.013 -0.058 -0.891 4.193 0.068 C12 #21 C8 #17 4.499 -0.058 0.027 -0.085 0.837 4.193 0.068 C12 #21 C9 #18 3.934 -0.054 0.152 -0.206 -1.078 4.193 0.068 C12 #21 C10 #19 3.774 -0.017 0.252 -0.270 -1.123 4.193 0.068 C13 #22 O11 #3 2.801 1.693 2.755 -1.061 -4.108 3.916 0.061 C13 #22 O15 #6 4.417 -0.047 0.015 -0.062 -3.189 3.955 0.064 C13 #22 N1 #8 3.692 -0.031 0.219 -0.250 -3.596 4.055 0.068 C13 #22 N2 #9 4.395 -0.060 0.030 -0.090 5.590 4.115 0.069 C13 #22 C5 #14 4.625 -0.052 0.019 -0.071 -0.841 4.193 0.068 C13 #22 C7 #16 4.633 -0.052 0.019 -0.070 -0.878 4.193 0.068 C13 #22 C8 #17 4.008 -0.062 0.120 -0.182 0.898 4.193 0.068 C13 #22 C9 #18 3.675 0.027 0.347 -0.320 -1.103 4.193 0.068 C13 #22 C10 #19 4.021 -0.063 0.115 -0.178 -1.009 4.193 0.068 C14 #23 O11 #3 4.188 -0.053 0.026 -0.078 -3.685 3.916 0.061 C14 #23 O15 #6 4.519 -0.042 0.011 -0.054 -3.118 3.955 0.064 C14 #23 C8 #17 4.766 -0.046 0.013 -0.058 0.757 4.193 0.068 C14 #23 C9 #18 4.310 -0.066 0.048 -0.113 -0.943 4.193 0.068 C14 #23 C10 #19 4.848 -0.042 0.010 -0.052 -0.839 4.193 0.068 C14 #23 C11 #20 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067 C15 #24 O13 #4 3.640 -0.042 0.167 -0.209 5.390 3.936 0.063 C15 #24 C11 #20 4.296 -0.062 0.036 -0.098 -6.233 4.095 0.067 C15 #24 C12 #21 2.811 3.745 5.531 -1.786 -1.126 4.193 0.068 C16 #25 O13 #4 4.162 -0.056 0.030 -0.087 6.297 3.936 0.063 C16 #25 O14 #5 3.641 -0.042 0.166 -0.208 5.389 3.936 0.063 C16 #25 N1 #8 4.305 -0.060 0.031 -0.092 7.491 4.055 0.068 C16 #25 C11 #20 3.807 -0.048 0.167 -0.215 -5.267 4.095 0.067 C16 #25 C13 #22 2.790 4.028 5.901 -1.873 -1.085 4.193 0.068 C17 #26 O11 #3 3.602 -0.036 0.174 -0.210 5.831 3.916 0.061 C17 #26 O13 #4 3.704 -0.051 0.135 -0.186 5.300 3.936 0.063 C17 #26 O14 #5 4.146 -0.057 0.032 -0.089 6.322 3.936 0.063 C17 #26 N1 #8 2.925 1.715 2.837 -1.122 8.226 4.055 0.068 C17 #26 C2 #11 4.399 -0.056 0.025 -0.081 -3.113 4.075 0.067 C17 #26 C9 #18 4.784 -0.045 0.012 -0.057 1.545 4.193 0.068 C17 #26 C10 #19 4.483 -0.059 0.029 -0.087 1.648 4.193 0.068 C17 #26 C14 #23 2.780 4.161 6.074 -1.913 -1.089 4.193 0.068 H2 #27 O1 #1 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036 H2 #27 O2 #2 2.791 0.078 0.298 -0.220 0.000 3.325 0.035 H2 #27 O11 #3 2.647 0.185 0.476 -0.291 0.000 3.280 0.036 H2 #27 C4 #13 3.573 -0.028 0.031 -0.059 0.000 3.599 0.028 H2 #27 C5 #14 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #27 C11 #20 2.716 0.446 0.807 -0.361 0.000 3.633 0.027 H3 #28 N1 #8 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030 H3 #28 C1 #10 2.813 0.275 0.563 -0.288 0.000 3.633 0.027 H3 #28 C5 #14 2.864 0.350 0.653 -0.303 0.000 3.793 0.025 H3 #28 C6 #15 2.901 0.293 0.572 -0.279 0.000 3.793 0.025 H3 #28 H2 #27 2.412 0.097 0.264 -0.166 0.000 2.970 0.022 H41 #29 O2 #2 2.730 0.128 0.382 -0.254 0.000 3.325 0.035 H41 #29 C1 #10 3.769 -0.026 0.017 -0.043 0.000 3.633 0.027 H41 #29 C2 #11 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028 H41 #29 C6 #15 2.864 0.350 0.653 -0.303 0.000 3.793 0.025 H41 #29 C10 #19 3.161 0.065 0.225 -0.161 0.000 3.793 0.025 H41 #29 H3 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H42 #30 O2 #2 2.603 0.299 0.644 -0.345 0.000 3.325 0.035 H42 #30 N1 #8 3.011 0.055 0.233 -0.178 0.000 3.563 0.030 H42 #30 C1 #10 3.068 0.052 0.216 -0.165 0.000 3.633 0.027 H42 #30 C2 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H42 #30 C6 #15 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025 H42 #30 C9 #18 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025 H42 #30 C10 #19 2.589 1.134 1.711 -0.577 0.000 3.793 0.025 H42 #30 C11 #20 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027 H42 #30 H3 #28 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H6 #31 C3 #12 2.927 0.124 0.339 -0.215 4.315 3.599 0.028 H6 #31 C4 #13 2.771 0.305 0.611 -0.306 1.900 3.599 0.028 H6 #31 C8 #17 3.395 -0.004 0.098 -0.101 1.442 3.793 0.025 H6 #31 C9 #18 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H6 #31 C10 #19 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #31 H3 #28 2.373 0.131 0.317 -0.185 0.000 2.970 0.022 H6 #31 H41 #29 2.877 -0.021 0.032 -0.053 0.000 2.970 0.022 H7 #32 O16 #7 2.456 0.762 1.292 -0.531 -10.334 3.368 0.034 H7 #32 N2 #9 2.715 0.511 0.899 -0.388 12.257 3.667 0.028 H7 #32 C5 #14 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H7 #32 C9 #18 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H7 #32 C10 #19 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #32 H6 #31 2.447 0.073 0.226 -0.152 2.245 2.970 0.022 H9 #33 O15 #6 2.459 0.753 1.280 -0.527 -10.324 3.368 0.034 H9 #33 N2 #9 2.714 0.511 0.900 -0.388 12.257 3.667 0.028 H9 #33 C5 #14 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 H9 #33 C6 #15 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H9 #33 C7 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H9 #33 C13 #22 3.687 -0.024 0.035 -0.059 1.100 3.793 0.025 H9 #33 C14 #23 3.962 -0.023 0.014 -0.037 1.024 3.793 0.025 H10 #34 N1 #8 3.580 -0.030 0.028 -0.058 -8.988 3.563 0.030 H10 #34 C4 #13 2.732 0.371 0.706 -0.334 1.927 3.599 0.028 H10 #34 C6 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H10 #34 C7 #16 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H10 #34 C8 #17 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025 H10 #34 C11 #20 3.771 -0.026 0.017 -0.043 7.090 3.633 0.027 H10 #34 C12 #21 3.839 -0.024 0.021 -0.045 1.104 3.793 0.025 H10 #34 H42 #30 2.336 0.169 0.374 -0.205 0.000 2.970 0.022 H10 #34 H9 #33 2.452 0.070 0.220 -0.150 2.240 2.970 0.022 H15 #35 O14 #5 2.600 0.304 0.652 -0.348 -7.507 3.325 0.035 H15 #35 C12 #21 3.897 -0.024 0.017 -0.041 1.088 3.793 0.025 H15 #35 C13 #22 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025 H15 #35 C17 #26 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H16 #36 C12 #21 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025 H16 #36 C13 #22 3.878 -0.024 0.018 -0.043 1.046 3.793 0.025 H16 #36 C14 #23 3.386 -0.002 0.101 -0.103 0.897 3.793 0.025 H16 #36 H15 #35 2.486 0.051 0.188 -0.137 2.210 2.970 0.022 H17 #37 N1 #8 2.682 0.441 0.815 -0.374 -11.942 3.563 0.030 H17 #37 C11 #20 2.786 0.316 0.623 -0.307 7.164 3.633 0.027 H17 #37 C13 #22 3.416 -0.007 0.091 -0.097 0.889 3.793 0.025 H17 #37 C14 #23 3.865 -0.024 0.019 -0.043 1.050 3.793 0.025 H17 #37 C15 #24 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H17 #37 H16 #36 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H1 #38 C1 #10 2.719 0.111 0.341 -0.230 22.199 3.299 0.033 H1 #38 C3 #12 3.134 -0.030 0.058 -0.088 7.465 3.276 0.033 H1 #38 C4 #13 3.364 -0.032 0.024 -0.056 5.165 3.276 0.033 H1 #38 C5 #14 3.706 -0.025 0.010 -0.036 -4.694 3.403 0.031 H1 #38 C12 #21 2.623 0.336 0.674 -0.339 2.972 3.403 0.031 H1 #38 C17 #26 2.593 0.395 0.759 -0.365 -6.973 3.403 0.031 H1 #38 H42 #30 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021 H1 #38 H17 #37 2.093 0.331 0.604 -0.273 8.599 2.792 0.021 H14 #39 O13 #4 2.104 0.027 0.134 -0.107 -36.934 2.469 0.019 H14 #39 C13 #22 2.337 1.356 2.063 -0.707 3.873 3.403 0.031 H14 #39 C15 #24 3.148 -0.021 0.083 -0.104 -5.256 3.403 0.031 H13 #40 O11 #3 1.746 0.534 0.868 -0.334 -47.430 2.443 0.019 H13 #40 C7 #16 3.488 -0.030 0.023 -0.053 -6.335 3.403 0.031 H13 #40 C8 #17 3.375 -0.031 0.035 -0.066 5.804 3.403 0.031 H13 #40 C9 #18 3.660 -0.027 0.012 -0.039 -6.042 3.403 0.031 H13 #40 C11 #20 2.364 0.892 1.456 -0.564 33.663 3.299 0.033 H13 #40 C12 #21 2.462 0.763 1.271 -0.508 3.846 3.403 0.031 H13 #40 C14 #23 3.159 -0.022 0.080 -0.102 2.882 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DILCOQ : 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ 9909908401 MOL halgren O E = -50.9387 G = 8.47E-07 MMFF94S New Structure Name/Conformational Index: DILCOQ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30 C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28 H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5 H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240 C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570 C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -50.93866 Bond Stretching 2.22768 Angle Bending 7.00992 Out-of-Plane Bending 0.01190 Stretch-Bend -0.54223 Bond Torsion Rotatable Bonds -3.09409 Ring Bonds 0.85190 Total Torsion -2.24219 Nonbonded vdW Repulsion 41.98302 vdW Attraction -26.68411 Net vdW 15.29891 Electrostatic -72.70266 RMS gradient = 2.03E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.344 1.369 -0.025 0.268 5.829 N1 #1 C4 #5 10 20 0 1.439 1.456 -0.017 0.095 4.240 N1 #1 H1 #16 10 28 0 1.003 1.015 -0.012 0.068 6.663 C2 #2 O2 #3 3 7 0 1.210 1.222 -0.012 0.137 12.950 C2 #2 C3 #4 3 30 1 1.458 1.471 -0.013 0.053 4.481 C3 #4 C4 #5 30 20 0 1.520 1.507 0.013 0.045 3.977 C3 #4 C10 #13 30 2 0 1.345 1.331 0.014 0.106 8.166 C4 #5 O4 #6 20 6 0 1.433 1.433 0.000 0.000 5.623 C4 #5 H4 #17 20 5 0 1.098 1.093 0.005 0.007 4.852 O4 #6 C5 #7 6 3 0 1.360 1.355 0.005 0.012 5.801 C5 #7 O5 #8 3 7 0 1.224 1.222 0.002 0.004 12.950 C5 #7 C6 #9 3 1 0 1.530 1.492 0.038 0.409 4.190 C6 #9 C7 #10 1 1 0 1.537 1.508 0.029 0.240 4.258 C6 #9 C8 #11 1 1 0 1.535 1.508 0.027 0.206 4.258 C6 #9 C9 #12 1 1 0 1.534 1.508 0.026 0.201 4.258 C7 #10 H71 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H72 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H73 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #11 H82 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 H83 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H91 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H92 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H93 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #13 C11 #14 2 1 0 1.506 1.482 0.024 0.176 4.539 C10 #13 C12 #15 2 1 0 1.505 1.482 0.023 0.168 4.539 C11 #14 H111 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H113 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H121 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H122 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H123 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.2277 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C4 3 10 20 4 95.664 93.349 2.315 0.158 1.371 C2 N1 #1 H1 3 10 28 0 129.165 120.277 8.888 0.934 0.575 C4 N1 #1 H1 20 10 28 0 135.063 123.394 11.669 1.522 0.555 N1 C2 #2 O2 10 3 7 0 132.189 127.152 5.037 0.487 0.907 N1 C2 #2 C3 10 3 30 7 91.297 90.508 0.789 0.020 1.438 O2 C2 #2 C3 7 3 30 1 136.512 129.010 7.502 1.136 0.972 C2 C3 #4 C4 3 30 20 7 87.704 89.957 -2.253 0.145 1.280 C2 C3 #4 C10 3 30 2 1 135.405 128.756 6.649 0.719 0.778 C4 C3 #4 C10 20 30 2 0 136.891 132.187 4.704 0.341 0.727 N1 C4 #5 C3 10 20 30 4 85.323 86.657 -1.334 0.059 1.507 N1 C4 #5 O4 10 20 6 0 116.456 116.666 -0.210 0.001 1.225 N1 C4 #5 H4 10 20 5 0 112.873 112.010 0.863 0.011 0.663 C3 C4 #5 O4 30 20 6 0 113.154 114.705 -1.551 0.061 1.144 C3 C4 #5 H4 30 20 5 0 114.376 116.038 -1.662 0.042 0.688 O4 C4 #5 H4 6 20 5 0 112.198 111.352 0.846 0.013 0.818 C4 O4 #6 C5 20 6 3 0 114.687 111.381 3.306 0.323 1.379 O4 C5 #7 O5 6 3 7 0 124.099 124.425 -0.326 0.003 1.155 O4 C5 #7 C6 6 3 1 0 110.943 109.716 1.227 0.034 1.043 O5 C5 #7 C6 7 3 1 0 124.958 124.410 0.548 0.006 0.938 C5 C6 #9 C7 3 1 1 0 109.484 107.517 1.967 0.065 0.777 C5 C6 #9 C8 3 1 1 0 109.485 107.517 1.968 0.065 0.777 C5 C6 #9 C9 3 1 1 0 109.363 107.517 1.846 0.057 0.777 C7 C6 #9 C8 1 1 1 0 109.011 109.608 -0.597 0.007 0.851 C7 C6 #9 C9 1 1 1 0 109.062 109.608 -0.546 0.006 0.851 C8 C6 #9 C9 1 1 1 0 110.418 109.608 0.810 0.012 0.851 C6 C7 #10 H71 1 1 5 0 111.244 110.549 0.695 0.007 0.636 C6 C7 #10 H72 1 1 5 0 111.296 110.549 0.747 0.008 0.636 C6 C7 #10 H73 1 1 5 0 111.255 110.549 0.706 0.007 0.636 H71 C7 #10 H72 5 1 5 0 107.776 108.836 -1.060 0.013 0.516 H71 C7 #10 H73 5 1 5 0 107.333 108.836 -1.503 0.026 0.516 H72 C7 #10 H73 5 1 5 0 107.749 108.836 -1.087 0.013 0.516 C6 C8 #11 H81 1 1 5 0 111.224 110.549 0.675 0.006 0.636 C6 C8 #11 H82 1 1 5 0 111.646 110.549 1.097 0.017 0.636 C6 C8 #11 H83 1 1 5 0 111.043 110.549 0.494 0.003 0.636 H81 C8 #11 H82 5 1 5 0 107.536 108.836 -1.300 0.019 0.516 H81 C8 #11 H83 5 1 5 0 108.001 108.836 -0.835 0.008 0.516 H82 C8 #11 H83 5 1 5 0 107.197 108.836 -1.639 0.031 0.516 C6 C9 #12 H91 1 1 5 0 111.045 110.549 0.496 0.003 0.636 C6 C9 #12 H92 1 1 5 0 111.606 110.549 1.057 0.015 0.636 C6 C9 #12 H93 1 1 5 0 111.230 110.549 0.681 0.006 0.636 H91 C9 #12 H92 5 1 5 0 107.192 108.836 -1.644 0.031 0.516 H91 C9 #12 H93 5 1 5 0 108.009 108.836 -0.827 0.008 0.516 H92 C9 #12 H93 5 1 5 0 107.565 108.836 -1.271 0.018 0.516 C3 C10 #13 C11 30 2 1 0 123.205 124.605 -1.400 0.036 0.826 C3 C10 #13 C12 30 2 1 0 122.469 124.605 -2.136 0.084 0.826 C11 C10 #13 C12 1 2 1 0 114.327 118.043 -3.716 0.234 0.752 C10 C11 #14 H111 2 1 5 0 112.645 110.292 2.353 0.075 0.632 C10 C11 #14 H112 2 1 5 0 110.174 110.292 -0.118 0.000 0.632 C10 C11 #14 H113 2 1 5 0 110.176 110.292 -0.116 0.000 0.632 H111 C11 #14 H112 5 1 5 0 107.644 108.836 -1.192 0.016 0.516 H111 C11 #14 H113 5 1 5 0 107.629 108.836 -1.207 0.017 0.516 H112 C11 #14 H113 5 1 5 0 108.434 108.836 -0.402 0.002 0.516 C10 C12 #15 H121 2 1 5 0 112.205 110.292 1.913 0.050 0.632 C10 C12 #15 H122 2 1 5 0 110.268 110.292 -0.024 0.000 0.632 C10 C12 #15 H123 2 1 5 0 110.272 110.292 -0.020 0.000 0.632 H121 C12 #15 H122 5 1 5 0 107.767 108.836 -1.069 0.013 0.516 H121 C12 #15 H123 5 1 5 0 107.675 108.836 -1.161 0.015 0.516 H122 C12 #15 H123 5 1 5 0 108.532 108.836 -0.304 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 7.0099 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C4 3 10 20 4 95.664 2.315 -0.025 -0.043 0.300 C4 N1 #1 C2 20 10 3 4 95.664 2.315 -0.017 -0.030 0.300 C2 N1 #1 H1 3 10 28 0 129.165 8.888 -0.025 -0.075 0.137 H1 N1 #1 C2 28 10 3 0 129.165 8.888 -0.012 -0.017 0.066 C4 N1 #1 H1 20 10 28 0 135.063 11.669 -0.017 -0.153 0.300 H1 N1 #1 C4 28 10 20 0 135.063 11.669 -0.012 -0.034 0.100 N1 C2 #2 O2 10 3 7 0 132.189 5.037 -0.025 -0.110 0.353 O2 C2 #2 N1 7 3 10 0 132.189 5.037 -0.012 -0.117 0.771 N1 C2 #2 C3 10 3 30 10 91.297 0.789 -0.025 -0.015 0.300 C3 C2 #2 N1 30 3 10 10 91.297 0.789 -0.013 -0.008 0.300 O2 C2 #2 C3 7 3 30 2 136.512 7.502 -0.012 -0.068 0.300 C3 C2 #2 O2 30 3 7 2 136.512 7.502 -0.013 -0.072 0.300 C2 C3 #4 C4 3 30 20 9 87.704 -2.253 -0.013 0.022 0.300 C4 C3 #4 C2 20 30 3 9 87.704 -2.253 0.013 -0.022 0.300 C2 C3 #4 C10 3 30 2 2 135.405 6.649 -0.013 -0.064 0.300 C10 C3 #4 C2 2 30 3 2 135.405 6.649 0.014 0.068 0.300 C4 C3 #4 C10 20 30 2 0 136.891 4.704 0.013 0.045 0.300 C10 C3 #4 C4 2 30 20 0 136.891 4.704 0.014 0.048 0.300 N1 C4 #5 C3 10 20 30 4 85.323 -1.334 -0.017 0.017 0.300 C3 C4 #5 N1 30 20 10 4 85.323 -1.334 0.013 -0.013 0.300 N1 C4 #5 O4 10 20 6 0 116.456 -0.210 -0.017 0.003 0.300 O4 C4 #5 N1 6 20 10 0 116.456 -0.210 0.000 0.000 0.300 N1 C4 #5 H4 10 20 5 0 112.873 0.863 -0.017 -0.011 0.300 H4 C4 #5 N1 5 20 10 0 112.873 0.863 0.005 0.001 0.100 C3 C4 #5 O4 30 20 6 0 113.154 -1.551 0.013 -0.015 0.300 O4 C4 #5 C3 6 20 30 0 113.154 -1.551 0.000 0.000 0.300 C3 C4 #5 H4 30 20 5 0 114.376 -1.662 0.013 -0.007 0.123 H4 C4 #5 C3 5 20 30 0 114.376 -1.662 0.005 -0.002 0.108 O4 C4 #5 H4 6 20 5 0 112.198 0.846 0.000 0.000 0.312 H4 C4 #5 O4 5 20 6 0 112.198 0.846 0.005 0.001 0.051 C4 O4 #6 C5 20 6 3 0 114.687 3.306 0.000 0.001 0.300 C5 O4 #6 C4 3 6 20 0 114.687 3.306 0.005 0.013 0.300 O4 C5 #7 O5 6 3 7 0 124.099 -0.326 0.005 -0.002 0.494 O5 C5 #7 O4 7 3 6 0 124.099 -0.326 0.002 -0.001 0.578 O4 C5 #7 C6 6 3 1 0 110.943 1.227 0.005 0.012 0.732 C6 C5 #7 O4 1 3 6 0 110.943 1.227 0.038 0.040 0.338 O5 C5 #7 C6 7 3 1 0 124.958 0.548 0.002 0.003 0.856 C6 C5 #7 O5 1 3 7 0 124.958 0.548 0.038 0.008 0.154 C5 C6 #9 C7 3 1 1 0 109.484 1.967 0.038 0.017 0.092 C7 C6 #9 C5 1 1 3 0 109.484 1.967 0.029 0.030 0.211 C5 C6 #9 C8 3 1 1 0 109.485 1.968 0.038 0.017 0.092 C8 C6 #9 C5 1 1 3 0 109.485 1.968 0.027 0.028 0.211 C5 C6 #9 C9 3 1 1 0 109.363 1.846 0.038 0.016 0.092 C9 C6 #9 C5 1 1 3 0 109.363 1.846 0.026 0.026 0.211 C7 C6 #9 C8 1 1 1 0 109.011 -0.597 0.029 -0.009 0.206 C8 C6 #9 C7 1 1 1 0 109.011 -0.597 0.027 -0.008 0.206 C7 C6 #9 C9 1 1 1 0 109.062 -0.546 0.029 -0.008 0.206 C9 C6 #9 C7 1 1 1 0 109.062 -0.546 0.026 -0.007 0.206 C8 C6 #9 C9 1 1 1 0 110.418 0.810 0.027 0.011 0.206 C9 C6 #9 C8 1 1 1 0 110.418 0.810 0.026 0.011 0.206 C6 C7 #10 H71 1 1 5 0 111.244 0.695 0.029 0.011 0.227 H71 C7 #10 C6 5 1 1 0 111.244 0.695 0.003 0.000 0.070 C6 C7 #10 H72 1 1 5 0 111.296 0.747 0.029 0.012 0.227 H72 C7 #10 C6 5 1 1 0 111.296 0.747 0.003 0.000 0.070 C6 C7 #10 H73 1 1 5 0 111.255 0.706 0.029 0.012 0.227 H73 C7 #10 C6 5 1 1 0 111.255 0.706 0.003 0.000 0.070 H71 C7 #10 H72 5 1 5 0 107.776 -1.060 0.003 -0.001 0.115 H72 C7 #10 H71 5 1 5 0 107.776 -1.060 0.003 -0.001 0.115 H71 C7 #10 H73 5 1 5 0 107.333 -1.503 0.003 -0.001 0.115 H73 C7 #10 H71 5 1 5 0 107.333 -1.503 0.003 -0.001 0.115 H72 C7 #10 H73 5 1 5 0 107.749 -1.087 0.003 -0.001 0.115 H73 C7 #10 H72 5 1 5 0 107.749 -1.087 0.003 -0.001 0.115 C6 C8 #11 H81 1 1 5 0 111.224 0.675 0.027 0.010 0.227 H81 C8 #11 C6 5 1 1 0 111.224 0.675 0.003 0.000 0.070 C6 C8 #11 H82 1 1 5 0 111.646 1.097 0.027 0.017 0.227 H82 C8 #11 C6 5 1 1 0 111.646 1.097 0.003 0.001 0.070 C6 C8 #11 H83 1 1 5 0 111.043 0.494 0.027 0.007 0.227 H83 C8 #11 C6 5 1 1 0 111.043 0.494 0.003 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.536 -1.300 0.003 -0.001 0.115 H82 C8 #11 H81 5 1 5 0 107.536 -1.300 0.003 -0.001 0.115 H81 C8 #11 H83 5 1 5 0 108.001 -0.835 0.003 -0.001 0.115 H83 C8 #11 H81 5 1 5 0 108.001 -0.835 0.003 -0.001 0.115 H82 C8 #11 H83 5 1 5 0 107.197 -1.639 0.003 -0.001 0.115 H83 C8 #11 H82 5 1 5 0 107.197 -1.639 0.003 -0.001 0.115 C6 C9 #12 H91 1 1 5 0 111.045 0.496 0.026 0.007 0.227 H91 C9 #12 C6 5 1 1 0 111.045 0.496 0.003 0.000 0.070 C6 C9 #12 H92 1 1 5 0 111.606 1.057 0.026 0.016 0.227 H92 C9 #12 C6 5 1 1 0 111.606 1.057 0.003 0.001 0.070 C6 C9 #12 H93 1 1 5 0 111.230 0.681 0.026 0.010 0.227 H93 C9 #12 C6 5 1 1 0 111.230 0.681 0.003 0.000 0.070 H91 C9 #12 H92 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115 H92 C9 #12 H91 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115 H91 C9 #12 H93 5 1 5 0 108.009 -0.827 0.003 -0.001 0.115 H93 C9 #12 H91 5 1 5 0 108.009 -0.827 0.003 -0.001 0.115 H92 C9 #12 H93 5 1 5 0 107.565 -1.271 0.003 -0.001 0.115 H93 C9 #12 H92 5 1 5 0 107.565 -1.271 0.003 -0.001 0.115 C3 C10 #13 C11 30 2 1 0 123.205 -1.400 0.014 -0.014 0.300 C11 C10 #13 C3 1 2 30 0 123.205 -1.400 0.024 -0.025 0.300 C3 C10 #13 C12 30 2 1 0 122.469 -2.136 0.014 -0.022 0.300 C12 C10 #13 C3 1 2 30 0 122.469 -2.136 0.023 -0.037 0.300 C11 C10 #13 C12 1 2 1 0 114.327 -3.716 0.024 -0.055 0.250 C12 C10 #13 C11 1 2 1 0 114.327 -3.716 0.023 -0.054 0.250 C10 C11 #14 H111 2 1 5 0 112.645 2.353 0.024 0.033 0.234 H111 C11 #14 C10 5 1 2 0 112.645 2.353 0.000 0.000 0.088 C10 C11 #14 H112 2 1 5 0 110.174 -0.118 0.024 -0.002 0.234 H112 C11 #14 C10 5 1 2 0 110.174 -0.118 0.002 0.000 0.088 C10 C11 #14 H113 2 1 5 0 110.176 -0.116 0.024 -0.002 0.234 H113 C11 #14 C10 5 1 2 0 110.176 -0.116 0.002 0.000 0.088 H111 C11 #14 H112 5 1 5 0 107.644 -1.192 0.000 0.000 0.115 H112 C11 #14 H111 5 1 5 0 107.644 -1.192 0.002 -0.001 0.115 H111 C11 #14 H113 5 1 5 0 107.629 -1.207 0.000 0.000 0.115 H113 C11 #14 H111 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 108.434 -0.402 0.002 0.000 0.115 H113 C11 #14 H112 5 1 5 0 108.434 -0.402 0.002 0.000 0.115 C10 C12 #15 H121 2 1 5 0 112.205 1.913 0.023 0.026 0.234 H121 C12 #15 C10 5 1 2 0 112.205 1.913 0.002 0.001 0.088 C10 C12 #15 H122 2 1 5 0 110.268 -0.024 0.023 0.000 0.234 H122 C12 #15 C10 5 1 2 0 110.268 -0.024 0.002 0.000 0.088 C10 C12 #15 H123 2 1 5 0 110.272 -0.020 0.023 0.000 0.234 H123 C12 #15 C10 5 1 2 0 110.272 -0.020 0.002 0.000 0.088 H121 C12 #15 H122 5 1 5 0 107.767 -1.069 0.002 0.000 0.115 H122 C12 #15 H121 5 1 5 0 107.767 -1.069 0.002 -0.001 0.115 H121 C12 #15 H123 5 1 5 0 107.675 -1.161 0.002 -0.001 0.115 H123 C12 #15 H121 5 1 5 0 107.675 -1.161 0.002 -0.001 0.115 H122 C12 #15 H123 5 1 5 0 108.532 -0.304 0.002 0.000 0.115 H123 C12 #15 H122 5 1 5 0 108.532 -0.304 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5422 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C4 H1 #16 3 10 20 28 -2.602 0.002 0.015 C2 N1 H1 C4 #5 3 10 28 20 3.341 0.004 0.015 C4 N1 H1 C2 #2 20 10 28 3 -3.667 0.004 0.015 N1 C2 O2 C3 #4 10 3 7 30 -0.447 0.001 0.116 N1 C2 C3 O2 #3 10 3 30 7 0.331 0.000 0.116 O2 C2 C3 N1 #1 7 3 30 10 -0.481 0.001 0.116 C2 C3 C4 C10 #13 3 30 20 2 0.094 0.000 0.010 C2 C3 C10 C4 #5 3 30 2 20 -0.134 0.000 0.010 C4 C3 C10 C2 #2 20 30 2 3 0.138 0.000 0.010 O4 C5 O5 C6 #9 6 3 7 1 -0.138 0.000 0.141 O4 C5 C6 O5 #8 6 3 1 7 0.122 0.000 0.141 O5 C5 C6 O4 #6 7 3 1 6 -0.139 0.000 0.141 C3 C10 C11 C12 #15 30 2 1 1 0.134 0.000 0.030 C3 C10 C12 C11 #14 30 2 1 1 -0.133 0.000 0.030 C11 C10 C12 C3 #4 1 2 1 30 0.123 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0119 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #4 C4 10 3 30 20 4 -0.823 0.000 0.000 1.800 0.000 N1 C2 #2 C3 #4 C10 10 3 30 2 1 179.311 0.000 0.000 1.800 0.000 N1 C4 #5 C3 #4 C2 10 20 30 3 4 0.772 0.000 0.000 0.000 0.000 N1 C4 #5 C3 #4 C10 10 20 30 2 0 -179.366 0.000 0.000 0.000 0.000 N1 C4 #5 O4 #6 C5 10 20 6 3 0 -79.772 0.098 0.000 0.000 0.400 C2 N1 #1 C4 #5 C3 3 10 20 30 4 -0.841 0.000 0.000 0.000 0.000 C2 N1 #1 C4 #5 O4 3 10 20 6 0 -114.416 0.000 0.000 0.000 0.000 C2 N1 #1 C4 #5 H4 3 10 20 5 0 113.674 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 O4 3 30 20 6 2 117.591 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 H4 3 30 20 5 2 -112.251 0.000 0.000 0.000 0.000 C2 C3 #4 C10 #13 C11 3 30 2 1 0 -0.247 0.000 0.000 12.000 0.000 C2 C3 #4 C10 #13 C12 3 30 2 1 0 179.911 0.000 0.000 12.000 0.000 O2 C2 #2 N1 #1 C4 7 3 10 20 0 -178.679 0.003 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 -2.037 0.834 1.168 4.857 -0.341 O2 C2 #2 C3 #4 C4 7 3 30 20 1 178.695 0.001 0.000 1.800 0.000 O2 C2 #2 C3 #4 C10 7 3 30 2 1 -1.170 0.001 0.000 1.800 0.000 C3 C2 #2 N1 #1 C4 30 3 10 20 4 0.873 0.001 0.000 6.000 0.000 C3 C2 #2 N1 #1 H1 30 3 10 28 2 177.516 0.011 0.000 6.000 0.000 C3 C4 #5 N1 #1 H1 30 20 10 28 0 -177.155 0.000 0.000 0.000 0.000 C3 C4 #5 O4 #6 C5 30 20 6 3 0 -176.304 0.004 0.000 0.000 0.400 C3 C10 #13 C11 #14 H111 30 2 1 5 0 -0.081 -0.650 0.000 0.000 -0.650 C3 C10 #13 C11 #14 H112 30 2 1 5 0 120.129 -0.650 0.000 0.000 -0.650 C3 C10 #13 C11 #14 H113 30 2 1 5 0 -120.273 -0.650 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H121 30 2 1 5 0 -0.851 -0.650 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H122 30 2 1 5 0 119.287 -0.650 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H123 30 2 1 5 0 -120.874 -0.650 0.000 0.000 -0.650 C4 C3 #4 C10 #13 C11 20 30 2 1 0 179.949 0.000 0.000 12.000 0.000 C4 C3 #4 C10 #13 C12 20 30 2 1 0 0.108 0.000 0.000 12.000 0.000 C4 O4 #6 C5 #7 O5 20 6 3 7 0 0.083 0.300 0.700 6.500 -0.400 C4 O4 #6 C5 #7 C6 20 6 3 1 0 179.936 0.000 0.000 5.500 0.000 O4 C4 #5 N1 #1 H1 6 20 10 28 0 69.270 0.000 0.000 0.000 0.000 O4 C4 #5 C3 #4 C10 6 20 30 2 0 -62.547 0.000 0.000 0.000 0.000 O4 C5 #7 C6 #9 C7 6 3 1 1 0 179.104 0.000 -0.117 -0.333 0.202 O4 C5 #7 C6 #9 C8 6 3 1 1 0 59.650 -0.336 -0.117 -0.333 0.202 O4 C5 #7 C6 #9 C9 6 3 1 1 0 -61.454 -0.343 -0.117 -0.333 0.202 C5 O4 #6 C4 #5 H4 3 6 20 5 0 52.448 0.015 0.000 0.000 0.400 C5 C6 #9 C7 #10 H71 3 1 1 5 0 -59.760 -0.149 -0.256 0.058 0.000 C5 C6 #9 C7 #10 H72 3 1 1 5 0 -179.964 0.000 -0.256 0.058 0.000 C5 C6 #9 C7 #10 H73 3 1 1 5 0 59.857 -0.149 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H81 3 1 1 5 0 176.621 0.000 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H82 3 1 1 5 0 -63.255 -0.139 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H83 3 1 1 5 0 56.316 -0.159 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H91 3 1 1 5 0 -56.445 -0.158 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H92 3 1 1 5 0 63.096 -0.140 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H93 3 1 1 5 0 -176.766 0.000 -0.256 0.058 0.000 O5 C5 #7 C6 #9 C7 7 3 1 1 0 -1.045 1.150 0.825 0.139 0.325 O5 C5 #7 C6 #9 C8 7 3 1 1 0 -120.499 0.631 0.825 0.139 0.325 O5 C5 #7 C6 #9 C9 7 3 1 1 0 118.397 0.648 0.825 0.139 0.325 C7 C6 #9 C8 #11 H81 1 1 1 5 0 56.876 0.054 0.639 -0.630 0.264 C7 C6 #9 C8 #11 H82 1 1 1 5 0 177.001 0.000 0.639 -0.630 0.264 C7 C6 #9 C8 #11 H83 1 1 1 5 0 -63.429 -0.039 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H91 1 1 1 5 0 63.257 -0.037 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H92 1 1 1 5 0 -177.203 0.000 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H93 1 1 1 5 0 -57.065 0.051 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H71 1 1 1 5 0 59.986 0.007 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H72 1 1 1 5 0 -60.219 0.004 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H73 1 1 1 5 0 179.602 0.000 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H91 1 1 1 5 0 -176.981 0.000 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H92 1 1 1 5 0 -57.441 0.045 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H93 1 1 1 5 0 62.697 -0.030 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H71 1 1 1 5 0 -179.386 0.000 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H72 1 1 1 5 0 60.409 0.001 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H73 1 1 1 5 0 -59.769 0.010 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H81 1 1 1 5 0 -62.916 -0.033 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H82 1 1 1 5 0 57.208 0.049 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H83 1 1 1 5 0 176.779 0.000 0.639 -0.630 0.264 C10 C3 #4 C4 #5 H4 2 30 20 5 0 67.611 0.000 0.000 0.000 0.000 C11 C10 #13 C12 #15 H121 1 2 1 5 0 179.295 0.000 0.000 -0.184 0.220 C11 C10 #13 C12 #15 H122 1 2 1 5 0 -60.568 -0.140 0.000 -0.184 0.220 C11 C10 #13 C12 #15 H123 1 2 1 5 0 59.272 -0.136 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H111 1 2 1 5 0 179.773 0.000 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H112 1 2 1 5 0 -60.017 -0.138 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H113 1 2 1 5 0 59.581 -0.137 0.000 -0.184 0.220 H1 N1 #1 C4 #5 H4 28 10 20 5 0 -62.640 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.2422 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -60.498 15.299 41.983 -26.684 -72.703 -3.094 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 O2 #3 3.272 0.033 0.355 -0.322 -26.535 3.747 0.067 O4 #6 C2 #2 3.121 0.243 0.725 -0.482 -22.459 3.799 0.067 C5 #7 N1 #1 3.099 0.544 1.204 -0.660 -34.139 3.938 0.070 C5 #7 C2 #2 4.127 -0.065 0.043 -0.108 36.728 3.984 0.068 C5 #7 C3 #4 3.699 -0.022 0.238 -0.260 -10.507 4.095 0.067 O5 #8 N1 #1 3.139 0.131 0.550 -0.419 38.874 3.717 0.070 O5 #8 C3 #4 4.170 -0.054 0.027 -0.081 10.764 3.916 0.061 O5 #8 C4 #5 2.661 2.006 3.221 -1.215 -32.514 3.747 0.067 C6 #9 N1 #1 4.451 -0.047 0.013 -0.060 -2.948 3.914 0.070 C6 #9 C4 #5 3.707 -0.056 0.145 -0.201 2.511 3.938 0.068 C7 #10 O4 #6 3.713 -0.068 0.083 -0.150 0.000 3.771 0.068 C7 #10 O5 #8 2.780 1.190 2.108 -0.918 0.000 3.747 0.067 C8 #11 C4 #5 4.199 -0.059 0.029 -0.089 0.000 3.938 0.068 C8 #11 O4 #6 2.871 0.864 1.659 -0.795 0.000 3.771 0.068 C8 #11 O5 #8 3.479 -0.047 0.169 -0.216 0.000 3.747 0.067 C9 #12 C4 #5 4.208 -0.059 0.029 -0.088 0.000 3.938 0.068 C9 #12 O4 #6 2.886 0.803 1.572 -0.769 0.000 3.771 0.068 C9 #12 O5 #8 3.463 -0.044 0.179 -0.222 0.000 3.747 0.067 C10 #13 N1 #1 3.349 0.219 0.689 -0.470 11.776 4.055 0.068 C10 #13 O2 #3 3.296 0.126 0.499 -0.374 10.413 3.916 0.061 C10 #13 O4 #6 3.295 0.148 0.545 -0.398 7.452 3.936 0.063 C10 #13 C5 #7 4.607 -0.047 0.014 -0.062 -11.531 4.095 0.067 C11 #14 N1 #1 4.334 -0.053 0.019 -0.072 -6.856 3.914 0.070 C11 #14 C2 #2 3.216 0.308 0.832 -0.524 7.387 3.961 0.068 C11 #14 O2 #3 3.391 -0.024 0.231 -0.255 -7.602 3.747 0.067 C11 #14 C4 #5 4.004 -0.067 0.055 -0.122 5.271 3.938 0.068 C12 #15 N1 #1 4.373 -0.051 0.016 -0.068 -6.797 3.914 0.070 C12 #15 C2 #2 3.930 -0.068 0.075 -0.143 6.062 3.961 0.068 C12 #15 C4 #5 3.270 0.193 0.647 -0.453 6.436 3.938 0.068 C12 #15 O4 #6 3.512 -0.050 0.166 -0.216 -5.255 3.771 0.068 H1 #16 C3 #4 3.007 0.005 0.145 -0.140 -7.235 3.403 0.031 H1 #16 C5 #7 3.329 -0.033 0.029 -0.062 23.964 3.299 0.033 H4 #17 C2 #2 2.809 0.281 0.571 -0.291 0.000 3.633 0.027 H4 #17 C5 #7 2.621 0.693 1.147 -0.454 0.000 3.633 0.027 H4 #17 O5 #8 2.568 0.306 0.660 -0.354 0.000 3.280 0.036 H4 #17 C10 #13 3.142 0.074 0.241 -0.167 0.000 3.793 0.025 H4 #17 C12 #15 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #17 H1 #16 2.738 -0.021 0.027 -0.048 0.000 2.792 0.021 H71 #18 C5 #7 2.760 0.361 0.687 -0.326 0.000 3.633 0.027 H71 #18 O5 #8 2.741 0.089 0.321 -0.232 0.000 3.280 0.036 H71 #18 C8 #11 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H71 #18 C9 #12 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H72 #19 C5 #7 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027 H72 #19 C8 #11 2.757 0.327 0.642 -0.315 0.000 3.599 0.028 H72 #19 C9 #12 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H73 #20 C5 #7 2.761 0.359 0.684 -0.325 0.000 3.633 0.027 H73 #20 O5 #8 2.731 0.097 0.335 -0.238 0.000 3.280 0.036 H73 #20 C8 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H73 #20 C9 #12 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H81 #21 C5 #7 3.468 -0.025 0.049 -0.074 0.000 3.633 0.027 H81 #21 C7 #10 2.729 0.378 0.715 -0.337 0.000 3.599 0.028 H81 #21 C9 #12 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H81 #21 H71 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H81 #21 H72 #19 2.530 0.032 0.154 -0.123 0.000 2.970 0.022 H82 #22 C4 #5 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028 H82 #22 O4 #6 2.609 0.289 0.629 -0.341 0.000 3.325 0.035 H82 #22 C5 #7 2.792 0.306 0.609 -0.302 0.000 3.633 0.027 H82 #22 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H82 #22 C9 #12 2.764 0.316 0.626 -0.311 0.000 3.599 0.028 H83 #23 O4 #6 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035 H83 #23 C5 #7 2.727 0.423 0.774 -0.352 0.000 3.633 0.027 H83 #23 O5 #8 3.436 -0.033 0.020 -0.053 0.000 3.280 0.036 H83 #23 C7 #10 2.780 0.291 0.591 -0.300 0.000 3.599 0.028 H83 #23 C9 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H83 #23 H71 #18 2.583 0.014 0.121 -0.107 0.000 2.970 0.022 H83 #23 H72 #19 3.151 -0.019 0.010 -0.029 0.000 2.970 0.022 H91 #24 O4 #6 3.215 -0.034 0.054 -0.088 0.000 3.325 0.035 H91 #24 C5 #7 2.726 0.426 0.779 -0.353 0.000 3.633 0.027 H91 #24 O5 #8 3.411 -0.034 0.022 -0.056 0.000 3.280 0.036 H91 #24 C7 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H91 #24 C8 #11 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H91 #24 H73 #20 2.580 0.014 0.122 -0.108 0.000 2.970 0.022 H92 #25 O4 #6 2.622 0.266 0.595 -0.329 0.000 3.325 0.035 H92 #25 C5 #7 2.787 0.314 0.619 -0.306 0.000 3.633 0.027 H92 #25 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H92 #25 C8 #11 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H92 #25 H81 #21 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H92 #25 H82 #22 2.556 0.022 0.137 -0.115 0.000 2.970 0.022 H93 #26 C5 #7 3.467 -0.025 0.050 -0.075 0.000 3.633 0.027 H93 #26 C7 #10 2.731 0.373 0.709 -0.335 0.000 3.599 0.028 H93 #26 C8 #11 2.801 0.259 0.544 -0.285 0.000 3.599 0.028 H93 #26 H72 #19 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H93 #26 H73 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H93 #26 H81 #21 2.639 0.000 0.093 -0.093 0.000 2.970 0.022 H93 #26 H82 #22 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H111 #27 C2 #2 2.834 0.246 0.521 -0.275 0.000 3.633 0.027 H111 #27 O2 #3 2.635 0.199 0.499 -0.299 0.000 3.280 0.036 H111 #27 C3 #4 2.666 0.832 1.312 -0.479 0.000 3.793 0.025 H111 #27 C12 #15 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H112 #28 C3 #4 3.216 0.041 0.185 -0.144 0.000 3.793 0.025 H112 #28 C12 #15 2.792 0.273 0.564 -0.291 0.000 3.599 0.028 H113 #29 C3 #4 3.217 0.041 0.184 -0.143 0.000 3.793 0.025 H113 #29 C12 #15 2.789 0.277 0.571 -0.293 0.000 3.599 0.028 H121 #30 C3 #4 2.644 0.911 1.416 -0.506 0.000 3.793 0.025 H121 #30 C4 #5 2.860 0.187 0.437 -0.250 0.000 3.599 0.028 H121 #30 O4 #6 2.894 0.021 0.196 -0.174 0.000 3.325 0.035 H121 #30 C5 #7 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H121 #30 C11 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H121 #30 H4 #17 2.900 -0.021 0.029 -0.050 0.000 2.970 0.022 H122 #31 C3 #4 3.205 0.045 0.192 -0.147 0.000 3.793 0.025 H122 #31 C11 #14 2.797 0.265 0.552 -0.288 0.000 3.599 0.028 H122 #31 H113 #29 2.610 0.007 0.107 -0.100 0.000 2.970 0.022 H123 #32 C3 #4 3.214 0.042 0.186 -0.144 0.000 3.793 0.025 H123 #32 C11 #14 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H123 #32 H112 #28 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H123 #32 H113 #29 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIPDAH10: 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH 9909908401 MOL halgren O E = 7.2055 G = 7.78E-07 MMFF94S New Structure Name/Conformational Index: DIPDAH10 RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 SUBRING 2 has 2 PI electrons PI PAIR ON SP2-N 6 SUBRING 3 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6 O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1 C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2 C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1 C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5 H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5 H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21 H522 #29 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR H522 #29 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680 O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138 C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038 C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280 C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400 H522 #29 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000 O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000 C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000 C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000 C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000 H522 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.20554 Bond Stretching 1.66616 Angle Bending 13.71244 Out-of-Plane Bending 0.00308 Stretch-Bend 0.36280 Bond Torsion Rotatable Bonds 0.04803 Ring Bonds 18.59145 Total Torsion 18.63947 Nonbonded vdW Repulsion 46.87862 vdW Attraction -30.41587 Net vdW 16.46275 Electrostatic -43.64116 RMS gradient = 3.37E-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 ---------------------------------------------------------------------------------------- O41 #1 C41 #10 7 3 0 1.228 1.222 0.006 0.029 12.950 O21 #2 C21 #9 6 3 0 1.362 1.355 0.007 0.022 5.801 O21 #2 C22 #14 6 1 0 1.437 1.418 0.019 0.127 5.047 O11 #3 C12 #13 6 1 0 1.431 1.418 0.013 0.056 5.047 O11 #3 C42 #16 6 1 0 1.442 1.418 0.024 0.203 5.047 O31 #4 C32 #15 6 1 0 1.442 1.418 0.024 0.193 5.047 O31 #4 H322 #28 6 21 0 0.974 0.972 0.002 0.002 7.794 O51 #5 C52 #17 6 1 0 1.416 1.418 -0.002 0.001 5.047 O51 #5 H522 #29 6 21 0 0.973 0.972 0.001 0.001 7.794 N11 #6 C21 #9 40 3 0 1.365 1.370 -0.005 0.011 6.110 N11 #6 C61 #12 40 2 0 1.379 1.370 0.009 0.038 6.110 N11 #6 C12 #13 40 1 0 1.435 1.446 -0.011 0.047 4.922 N31 #7 C21 #9 9 3 0 1.285 1.290 -0.005 0.019 10.077 N31 #7 C41 #10 9 3 1 1.378 1.364 0.014 0.083 6.273 C11 #8 C61 #12 1 2 0 1.499 1.482 0.017 0.090 4.539 C11 #8 H11 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #8 H21 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #8 H31 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C41 #10 C51 #11 3 2 1 1.497 1.468 0.029 0.257 4.565 C51 #11 C61 #12 2 2 0 1.343 1.333 0.010 0.069 9.505 C51 #11 H51 #21 2 5 0 1.082 1.083 -0.001 0.001 5.170 C12 #13 C22 #14 1 1 0 1.521 1.508 0.013 0.052 4.258 C12 #13 H12 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C22 #14 C32 #15 1 1 0 1.517 1.508 0.009 0.023 4.258 C22 #14 H22 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C32 #15 C42 #16 1 1 0 1.529 1.508 0.021 0.135 4.258 C32 #15 H32 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C42 #16 C52 #17 1 1 0 1.534 1.508 0.026 0.194 4.258 C42 #16 H42 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C52 #17 H52 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C52 #17 H520 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.6662 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 O21 #2 C22 3 6 1 0 107.919 108.055 -0.136 0.000 0.923 C12 O11 #3 C42 1 6 1 0 109.058 106.926 2.132 0.118 1.197 C32 O31 #4 H322 1 6 21 0 109.172 106.503 2.669 0.122 0.793 C52 O51 #5 H522 1 6 21 0 108.071 106.503 1.568 0.042 0.793 C21 N11 #6 C61 3 40 2 0 119.502 121.660 -2.158 0.102 0.981 C21 N11 #6 C12 3 40 1 0 110.965 118.319 -7.354 1.255 1.007 C61 N11 #6 C12 2 40 1 0 129.531 118.873 10.658 2.300 0.998 C21 N31 #7 C41 3 9 3 1 116.606 111.488 5.118 0.667 1.204 C61 C11 #8 H11 2 1 5 0 110.606 110.292 0.314 0.001 0.632 C61 C11 #8 H21 2 1 5 0 111.824 110.292 1.532 0.032 0.632 C61 C11 #8 H31 2 1 5 0 110.560 110.292 0.268 0.001 0.632 H11 C11 #8 H21 5 1 5 0 107.541 108.836 -1.295 0.019 0.516 H11 C11 #8 H31 5 1 5 0 108.683 108.836 -0.153 0.000 0.516 H21 C11 #8 H31 5 1 5 0 107.493 108.836 -1.343 0.021 0.516 O21 C21 #9 N11 6 3 40 0 111.452 113.565 -2.113 0.136 1.371 O21 C21 #9 N31 6 3 9 0 121.164 119.478 1.686 0.079 1.275 N11 C21 #9 N31 40 3 9 0 127.381 128.078 -0.697 0.009 0.844 O41 C41 #10 N31 7 3 9 1 123.419 127.084 -3.665 0.346 1.147 O41 C41 #10 C51 7 3 2 1 117.826 122.623 -4.797 0.488 0.936 N31 C41 #10 C51 9 3 2 2 118.755 111.408 7.347 1.257 1.120 C41 C51 #11 C61 3 2 2 1 119.930 111.297 8.633 0.837 0.545 C41 C51 #11 H51 3 2 5 1 116.089 117.291 -1.202 0.016 0.487 C61 C51 #11 H51 2 2 5 0 123.980 121.004 2.976 0.102 0.535 N11 C61 #12 C11 40 2 1 0 120.070 118.515 1.555 0.051 0.982 N11 C61 #12 C51 40 2 2 0 117.815 126.830 -9.015 1.464 0.773 C11 C61 #12 C51 1 2 2 0 122.115 122.141 -0.026 0.000 0.672 O11 C12 #13 N11 6 1 40 0 112.539 110.779 1.760 0.092 1.371 O11 C12 #13 C22 6 1 1 0 109.613 108.133 1.480 0.047 0.992 O11 C12 #13 H12 6 1 5 0 108.419 108.577 -0.158 0.000 0.781 N11 C12 #13 C22 40 1 1 0 102.543 108.678 -6.135 0.972 1.130 N11 C12 #13 H12 40 1 5 0 111.965 109.870 2.095 0.068 0.719 C22 C12 #13 H12 1 1 5 0 111.705 110.549 1.156 0.018 0.636 O21 C22 #14 C12 6 1 1 0 106.939 108.133 -1.194 0.031 0.992 O21 C22 #14 C32 6 1 1 0 113.217 108.133 5.084 0.542 0.992 O21 C22 #14 H22 6 1 5 0 107.514 108.577 -1.063 0.019 0.781 C12 C22 #14 C32 1 1 1 0 104.397 109.608 -5.211 0.525 0.851 C12 C22 #14 H22 1 1 5 0 111.797 110.549 1.248 0.022 0.636 C32 C22 #14 H22 1 1 5 0 112.872 110.549 2.323 0.074 0.636 O31 C32 #15 C22 6 1 1 0 108.704 108.133 0.571 0.007 0.992 O31 C32 #15 C42 6 1 1 0 109.159 108.133 1.026 0.023 0.992 O31 C32 #15 H32 6 1 5 0 106.893 108.577 -1.684 0.049 0.781 C22 C32 #15 C42 1 1 1 0 105.490 109.608 -4.118 0.326 0.851 C22 C32 #15 H32 1 1 5 0 113.577 110.549 3.028 0.125 0.636 C42 C32 #15 H32 1 1 5 0 112.926 110.549 2.377 0.077 0.636 O11 C42 #16 C32 6 1 1 0 106.668 108.133 -1.465 0.047 0.992 O11 C42 #16 C52 6 1 1 0 110.364 108.133 2.231 0.107 0.992 O11 C42 #16 H42 6 1 5 0 106.074 108.577 -2.503 0.109 0.781 C32 C42 #16 C52 1 1 1 0 114.872 109.608 5.264 0.498 0.851 C32 C42 #16 H42 1 1 5 0 111.151 110.549 0.602 0.005 0.636 C52 C42 #16 H42 1 1 5 0 107.386 110.549 -3.163 0.143 0.636 O51 C52 #17 C42 6 1 1 0 111.858 108.133 3.725 0.294 0.992 O51 C52 #17 H52 6 1 5 0 107.844 108.577 -0.733 0.009 0.781 O51 C52 #17 H520 6 1 5 0 107.939 108.577 -0.638 0.007 0.781 C42 C52 #17 H52 1 1 5 0 109.918 110.549 -0.631 0.006 0.636 C42 C52 #17 H520 1 1 5 0 110.081 110.549 -0.468 0.003 0.636 H52 C52 #17 H520 5 1 5 0 109.123 108.836 0.287 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 13.7124 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 O21 #2 C22 3 6 1 0 107.919 -0.136 0.007 -0.001 0.252 C22 O21 #2 C21 1 6 3 0 107.919 -0.136 0.019 0.001 -0.153 C12 O11 #3 C42 1 6 1 0 109.058 2.132 0.013 0.021 0.309 C42 O11 #3 C12 1 6 1 0 109.058 2.132 0.024 0.040 0.309 C32 O31 #4 H322 1 6 21 0 109.172 2.669 0.024 0.040 0.256 H322 O31 #4 C32 21 6 1 0 109.172 2.669 0.002 0.002 0.143 C52 O51 #5 H522 1 6 21 0 108.071 1.568 -0.002 -0.002 0.256 H522 O51 #5 C52 21 6 1 0 108.071 1.568 0.001 0.001 0.143 C21 N11 #6 C61 3 40 2 0 119.502 -2.158 -0.005 0.008 0.300 C61 N11 #6 C21 2 40 3 0 119.502 -2.158 0.009 -0.015 0.300 C21 N11 #6 C12 3 40 1 0 110.965 -7.354 -0.005 0.028 0.300 C12 N11 #6 C21 1 40 3 0 110.965 -7.354 -0.011 0.063 0.300 C61 N11 #6 C12 2 40 1 0 129.531 10.658 0.009 0.075 0.300 C12 N11 #6 C61 1 40 2 0 129.531 10.658 -0.011 -0.091 0.300 C21 N31 #7 C41 3 9 3 1 116.606 5.118 -0.005 -0.020 0.300 C41 N31 #7 C21 3 9 3 1 116.606 5.118 0.014 0.053 0.300 C61 C11 #8 H11 2 1 5 0 110.606 0.314 0.017 0.003 0.234 H11 C11 #8 C61 5 1 2 0 110.606 0.314 0.002 0.000 0.088 C61 C11 #8 H21 2 1 5 0 111.824 1.532 0.017 0.015 0.234 H21 C11 #8 C61 5 1 2 0 111.824 1.532 0.002 0.001 0.088 C61 C11 #8 H31 2 1 5 0 110.560 0.268 0.017 0.003 0.234 H31 C11 #8 C61 5 1 2 0 110.560 0.268 0.002 0.000 0.088 H11 C11 #8 H21 5 1 5 0 107.541 -1.295 0.002 -0.001 0.115 H21 C11 #8 H11 5 1 5 0 107.541 -1.295 0.002 -0.001 0.115 H11 C11 #8 H31 5 1 5 0 108.683 -0.153 0.002 0.000 0.115 H31 C11 #8 H11 5 1 5 0 108.683 -0.153 0.002 0.000 0.115 H21 C11 #8 H31 5 1 5 0 107.493 -1.343 0.002 -0.001 0.115 H31 C11 #8 H21 5 1 5 0 107.493 -1.343 0.002 -0.001 0.115 O21 C21 #9 N11 6 3 40 0 111.452 -2.113 0.007 -0.012 0.300 N11 C21 #9 O21 40 3 6 0 111.452 -2.113 -0.005 0.008 0.300 O21 C21 #9 N31 6 3 9 0 121.164 1.686 0.007 0.009 0.300 N31 C21 #9 O21 9 3 6 0 121.164 1.686 -0.005 -0.006 0.300 N11 C21 #9 N31 40 3 9 0 127.381 -0.697 -0.005 0.002 0.260 N31 C21 #9 N11 9 3 40 0 127.381 -0.697 -0.005 0.006 0.680 O41 C41 #10 N31 7 3 9 2 123.419 -3.665 0.006 -0.015 0.300 N31 C41 #10 O41 9 3 7 2 123.419 -3.665 0.014 -0.038 0.300 O41 C41 #10 C51 7 3 2 1 117.826 -4.797 0.006 -0.054 0.794 C51 C41 #10 O41 2 3 7 1 117.826 -4.797 0.029 -0.074 0.214 N31 C41 #10 C51 9 3 2 3 118.755 7.347 0.014 0.076 0.300 C51 C41 #10 N31 2 3 9 3 118.755 7.347 0.029 0.159 0.300 C41 C51 #11 C61 3 2 2 2 119.930 8.633 0.029 0.070 0.112 C61 C51 #11 C41 2 2 3 2 119.930 8.633 0.010 0.034 0.155 C41 C51 #11 H51 3 2 5 1 116.089 -1.202 0.029 -0.023 0.264 H51 C51 #11 C41 5 2 3 1 116.089 -1.202 -0.001 0.001 0.156 C61 C51 #11 H51 2 2 5 0 123.980 2.976 0.010 0.016 0.207 H51 C51 #11 C61 5 2 2 0 123.980 2.976 -0.001 -0.002 0.157 N11 C61 #12 C11 40 2 1 0 120.070 1.555 0.009 0.011 0.300 C11 C61 #12 N11 1 2 40 0 120.070 1.555 0.017 0.020 0.300 N11 C61 #12 C51 40 2 2 0 117.815 -9.015 0.009 -0.083 0.390 C51 C61 #12 N11 2 2 40 0 117.815 -9.015 0.010 -0.067 0.289 C11 C61 #12 C51 1 2 2 0 122.115 -0.026 0.017 0.000 0.203 C51 C61 #12 C11 2 2 1 0 122.115 -0.026 0.010 0.000 0.207 O11 C12 #13 N11 6 1 40 0 112.539 1.760 0.013 0.017 0.300 N11 C12 #13 O11 40 1 6 0 112.539 1.760 -0.011 -0.015 0.300 O11 C12 #13 C22 6 1 1 0 109.613 1.480 0.013 0.019 0.417 C22 C12 #13 O11 1 1 6 0 109.613 1.480 0.013 0.008 0.173 O11 C12 #13 H12 6 1 5 0 108.419 -0.158 0.013 -0.002 0.436 H12 C12 #13 O11 5 1 6 0 108.419 -0.158 0.002 0.000 0.013 N11 C12 #13 C22 40 1 1 0 102.543 -6.135 -0.011 0.053 0.300 C22 C12 #13 N11 1 1 40 0 102.543 -6.135 0.013 -0.061 0.300 N11 C12 #13 H12 40 1 5 0 111.965 2.095 -0.011 -0.020 0.335 H12 C12 #13 N11 5 1 40 0 111.965 2.095 0.002 0.000 0.023 C22 C12 #13 H12 1 1 5 0 111.705 1.156 0.013 0.009 0.227 H12 C12 #13 C22 5 1 1 0 111.705 1.156 0.002 0.000 0.070 O21 C22 #14 C12 6 1 1 0 106.939 -1.194 0.019 -0.024 0.417 C12 C22 #14 O21 1 1 6 0 106.939 -1.194 0.013 -0.007 0.173 O21 C22 #14 C32 6 1 1 0 113.217 5.084 0.019 0.101 0.417 C32 C22 #14 O21 1 1 6 0 113.217 5.084 0.009 0.019 0.173 O21 C22 #14 H22 6 1 5 0 107.514 -1.063 0.019 -0.022 0.436 H22 C22 #14 O21 5 1 6 0 107.514 -1.063 0.003 0.000 0.013 C12 C22 #14 C32 1 1 1 0 104.397 -5.211 0.013 -0.036 0.206 C32 C22 #14 C12 1 1 1 0 104.397 -5.211 0.009 -0.023 0.206 C12 C22 #14 H22 1 1 5 0 111.797 1.248 0.013 0.009 0.227 H22 C22 #14 C12 5 1 1 0 111.797 1.248 0.003 0.001 0.070 C32 C22 #14 H22 1 1 5 0 112.872 2.323 0.009 0.012 0.227 H22 C22 #14 C32 5 1 1 0 112.872 2.323 0.003 0.001 0.070 O31 C32 #15 C22 6 1 1 0 108.704 0.571 0.024 0.014 0.417 C22 C32 #15 O31 1 1 6 0 108.704 0.571 0.009 0.002 0.173 O31 C32 #15 C42 6 1 1 0 109.159 1.026 0.024 0.025 0.417 C42 C32 #15 O31 1 1 6 0 109.159 1.026 0.021 0.010 0.173 O31 C32 #15 H32 6 1 5 0 106.893 -1.684 0.024 -0.043 0.436 H32 C32 #15 O31 5 1 6 0 106.893 -1.684 0.001 0.000 0.013 C22 C32 #15 C42 1 1 1 0 105.490 -4.118 0.009 -0.019 0.206 C42 C32 #15 C22 1 1 1 0 105.490 -4.118 0.021 -0.046 0.206 C22 C32 #15 H32 1 1 5 0 113.577 3.028 0.009 0.015 0.227 H32 C32 #15 C22 5 1 1 0 113.577 3.028 0.001 0.000 0.070 C42 C32 #15 H32 1 1 5 0 112.926 2.377 0.021 0.029 0.227 H32 C32 #15 C42 5 1 1 0 112.926 2.377 0.001 0.000 0.070 O11 C42 #16 C32 6 1 1 0 106.668 -1.465 0.024 -0.037 0.417 C32 C42 #16 O11 1 1 6 0 106.668 -1.465 0.021 -0.014 0.173 O11 C42 #16 C52 6 1 1 0 110.364 2.231 0.024 0.057 0.417 C52 C42 #16 O11 1 1 6 0 110.364 2.231 0.026 0.025 0.173 O11 C42 #16 H42 6 1 5 0 106.074 -2.503 0.024 -0.066 0.436 H42 C42 #16 O11 5 1 6 0 106.074 -2.503 0.003 0.000 0.013 C32 C42 #16 C52 1 1 1 0 114.872 5.264 0.021 0.058 0.206 C52 C42 #16 C32 1 1 1 0 114.872 5.264 0.026 0.070 0.206 C32 C42 #16 H42 1 1 5 0 111.151 0.602 0.021 0.007 0.227 H42 C42 #16 C32 5 1 1 0 111.151 0.602 0.003 0.000 0.070 C52 C42 #16 H42 1 1 5 0 107.386 -3.163 0.026 -0.047 0.227 H42 C42 #16 C52 5 1 1 0 107.386 -3.163 0.003 -0.002 0.070 O51 C52 #17 C42 6 1 1 0 111.858 3.725 -0.002 -0.006 0.417 C42 C52 #17 O51 1 1 6 0 111.858 3.725 0.026 0.042 0.173 O51 C52 #17 H52 6 1 5 0 107.844 -0.733 -0.002 0.001 0.436 H52 C52 #17 O51 5 1 6 0 107.844 -0.733 0.002 0.000 0.013 O51 C52 #17 H520 6 1 5 0 107.939 -0.638 -0.002 0.001 0.436 H520 C52 #17 O51 5 1 6 0 107.939 -0.638 0.002 0.000 0.013 C42 C52 #17 H52 1 1 5 0 109.918 -0.631 0.026 -0.009 0.227 H52 C52 #17 C42 5 1 1 0 109.918 -0.631 0.002 0.000 0.070 C42 C52 #17 H520 1 1 5 0 110.081 -0.468 0.026 -0.007 0.227 H520 C52 #17 C42 5 1 1 0 110.081 -0.468 0.002 0.000 0.070 H52 C52 #17 H520 5 1 5 0 109.123 0.287 0.002 0.000 0.115 H520 C52 #17 H52 5 1 5 0 109.123 0.287 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3628 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C21 N11 C61 C12 #13 3 40 2 1 0.413 0.000 0.030 C21 N11 C12 C61 #12 3 40 1 2 -0.385 0.000 0.030 C61 N11 C12 C21 #9 2 40 1 3 0.466 0.000 0.030 O21 C21 N11 N31 #7 6 3 40 9 0.476 0.001 0.130 O21 C21 N31 N11 #6 6 3 9 40 -0.518 0.001 0.130 N11 C21 N31 O21 #2 40 3 9 6 0.558 0.001 0.130 O41 C41 N31 C51 #11 7 3 9 2 0.208 0.000 0.130 O41 C41 C51 N31 #7 7 3 2 9 -0.196 0.000 0.130 N31 C41 C51 O41 #1 9 3 2 7 0.198 0.000 0.130 C41 C51 C61 H51 #21 3 2 2 5 -0.282 0.000 0.012 C41 C51 H51 C61 #12 3 2 5 2 0.272 0.000 0.012 C61 C51 H51 C41 #10 2 2 5 3 -0.294 0.000 0.012 N11 C61 C11 C51 #11 40 2 1 2 -0.134 0.000 0.020 N11 C61 C51 C11 #8 40 2 2 1 0.131 0.000 0.020 C11 C61 C51 N11 #6 1 2 2 40 -0.137 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0031 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O41 C41 #10 N31 #7 C21 7 3 9 3 1 179.344 0.000 0.000 1.800 0.000 O41 C41 #10 C51 #11 C61 7 3 2 2 1 -179.788 0.000 0.362 1.978 0.000 O41 C41 #10 C51 #11 H51 7 3 2 5 1 -0.101 0.000 0.000 2.046 0.000 O21 C21 #9 N11 #6 C61 6 3 40 2 0 179.653 0.000 0.000 3.900 0.000 O21 C21 #9 N11 #6 C12 6 3 40 1 5 0.095 0.000 0.000 3.600 0.000 O21 C21 #9 N31 #7 C41 6 3 9 3 0 -179.451 0.001 0.000 16.000 0.000 O21 C22 #14 C12 #13 O11 6 1 1 6 0 -115.691 2.199 0.408 1.397 0.961 O21 C22 #14 C12 #13 N11 6 1 1 40 5 4.055 1.679 0.200 -0.800 1.500 O21 C22 #14 C12 #13 H12 6 1 1 5 0 124.120 0.867 -0.654 1.072 0.279 O21 C22 #14 C32 #15 O31 6 1 1 6 0 -143.098 1.195 0.408 1.397 0.961 O21 C22 #14 C32 #15 C42 6 1 1 1 0 99.942 1.777 -0.688 1.757 0.477 O21 C22 #14 C32 #15 H32 6 1 1 5 0 -24.250 -0.263 -0.654 1.072 0.279 O11 C12 #13 N11 #6 C21 6 1 40 3 0 115.093 0.246 0.000 0.000 0.250 O11 C12 #13 N11 #6 C61 6 1 40 2 0 -64.409 0.003 0.000 0.000 0.250 O11 C12 #13 C22 #14 C32 6 1 1 1 5 4.550 0.053 0.000 0.000 0.054 O11 C12 #13 C22 #14 H22 6 1 1 5 0 126.882 0.825 -0.654 1.072 0.279 O11 C42 #16 C32 #15 O31 6 1 1 6 0 -94.384 2.167 0.408 1.397 0.961 O11 C42 #16 C32 #15 C22 6 1 1 1 5 22.268 0.038 0.000 0.000 0.054 O11 C42 #16 C32 #15 H32 6 1 1 5 0 146.868 0.429 -0.654 1.072 0.279 O11 C42 #16 C52 #17 O51 6 1 1 6 0 -72.636 1.639 0.408 1.397 0.961 O11 C42 #16 C52 #17 H52 6 1 1 5 0 167.594 0.070 -0.654 1.072 0.279 O11 C42 #16 C52 #17 H520 6 1 1 5 0 47.365 0.061 -0.654 1.072 0.279 O31 C32 #15 C22 #14 C12 6 1 1 1 0 100.962 1.783 -0.688 1.757 0.477 O31 C32 #15 C22 #14 H22 6 1 1 5 0 -20.663 -0.294 -0.654 1.072 0.279 O31 C32 #15 C42 #16 C52 6 1 1 1 0 142.989 0.891 -0.688 1.757 0.477 O31 C32 #15 C42 #16 H42 6 1 1 5 0 20.814 -0.293 -0.654 1.072 0.279 O51 C52 #17 C42 #16 C32 6 1 1 1 0 47.981 0.441 -0.688 1.757 0.477 O51 C52 #17 C42 #16 H42 6 1 1 5 0 172.169 0.028 -0.654 1.072 0.279 N11 C21 #9 O21 #2 C22 40 3 6 1 5 2.667 0.008 0.000 3.600 0.000 N11 C21 #9 N31 #7 C41 40 3 9 3 0 1.200 0.007 0.000 16.000 0.000 N11 C61 #12 C11 #8 H11 40 2 1 5 0 62.906 0.000 0.000 0.000 0.000 N11 C61 #12 C11 #8 H21 40 2 1 5 0 -177.265 0.000 0.000 0.000 0.000 N11 C61 #12 C11 #8 H31 40 2 1 5 0 -57.527 0.000 0.000 0.000 0.000 N11 C61 #12 C51 #11 C41 40 2 2 3 0 -0.162 0.000 0.000 12.000 0.000 N11 C61 #12 C51 #11 H51 40 2 2 5 0 -179.822 0.000 0.000 12.000 0.000 N11 C12 #13 O11 #3 C42 40 1 6 1 0 -103.749 0.166 0.000 0.000 0.200 N11 C12 #13 C22 #14 C32 40 1 1 1 0 124.296 0.296 0.000 0.000 0.300 N11 C12 #13 C22 #14 H22 40 1 1 5 0 -113.372 0.291 0.000 0.000 0.300 N31 C21 #9 O21 #2 C22 9 3 6 1 0 -176.777 0.017 0.000 5.500 0.000 N31 C21 #9 N11 #6 C61 9 3 40 2 0 -0.946 0.001 0.000 3.900 0.000 N31 C21 #9 N11 #6 C12 9 3 40 1 0 179.496 0.000 0.000 3.900 0.000 N31 C41 #10 C51 #11 C61 9 3 2 2 1 0.436 0.777 0.296 1.514 0.481 N31 C41 #10 C51 #11 H51 9 3 2 5 1 -179.877 0.000 -0.290 1.519 -0.470 C11 C61 #12 N11 #6 C21 1 2 40 3 0 -179.495 0.000 0.000 3.700 0.000 C11 C61 #12 N11 #6 C12 1 2 40 1 0 -0.030 0.000 0.000 3.700 0.000 C11 C61 #12 C51 #11 C41 1 2 2 3 0 179.684 0.000 0.000 12.000 0.000 C11 C61 #12 C51 #11 H51 1 2 2 5 0 0.024 0.000 0.000 12.000 0.000 C21 O21 #2 C22 #14 C12 3 6 1 1 5 -4.191 0.394 0.000 -0.200 0.400 C21 O21 #2 C22 #14 C32 3 6 1 1 0 -118.614 0.177 -0.547 0.000 0.320 C21 O21 #2 C22 #14 H22 3 6 1 5 0 116.017 -0.140 0.572 0.000 -0.304 C21 N11 #6 C61 #12 C51 3 40 2 2 0 0.354 0.000 0.000 3.700 0.000 C21 N11 #6 C12 #13 C22 3 40 1 1 5 -2.595 0.296 0.000 0.000 0.297 C21 N11 #6 C12 #13 H12 3 40 1 5 0 -122.479 0.249 0.000 0.000 0.250 C21 N31 #7 C41 #10 C51 3 9 3 2 1 -0.893 0.000 0.000 1.800 0.000 C51 C61 #12 N11 #6 C12 2 2 40 1 0 179.819 0.000 0.000 3.700 0.000 C51 C61 #12 C11 #8 H11 2 2 1 5 0 -116.936 -0.720 0.501 -0.410 -0.535 C51 C61 #12 C11 #8 H21 2 2 1 5 0 2.893 -0.032 0.501 -0.410 -0.535 C51 C61 #12 C11 #8 H31 2 2 1 5 0 122.631 -0.708 0.501 -0.410 -0.535 C61 N11 #6 C12 #13 C22 2 40 1 1 0 177.904 0.001 0.000 0.000 0.250 C61 N11 #6 C12 #13 H12 2 40 1 5 0 58.020 0.001 0.000 0.000 0.250 C12 O11 #3 C42 #16 C32 1 6 1 1 5 -19.868 -0.421 0.000 0.243 -0.596 C12 O11 #3 C42 #16 C52 1 6 1 1 0 105.544 1.103 -0.681 0.755 0.755 C12 O11 #3 C42 #16 H42 1 6 1 5 0 -138.439 0.659 0.571 0.319 0.570 C12 C22 #14 C32 #15 C42 1 1 1 1 5 -15.998 1.039 0.144 -0.547 1.126 C12 C22 #14 C32 #15 H32 1 1 1 5 0 -140.190 0.013 0.639 -0.630 0.264 C22 C12 #13 O11 #3 C42 1 1 6 1 5 9.673 -0.552 0.000 0.243 -0.596 C22 C32 #15 O31 #4 H322 1 1 6 21 0 -72.694 0.271 0.000 0.270 0.237 C22 C32 #15 C42 #16 C52 1 1 1 1 0 -100.360 0.953 0.103 0.681 0.332 C22 C32 #15 C42 #16 H42 1 1 1 5 0 137.465 0.009 0.639 -0.630 0.264 C32 C22 #14 C12 #13 H12 1 1 1 5 0 -115.639 -0.070 0.639 -0.630 0.264 C32 C42 #16 C52 #17 H52 1 1 1 5 0 -71.789 -0.125 0.639 -0.630 0.264 C32 C42 #16 C52 #17 H520 1 1 1 5 0 167.982 0.005 0.639 -0.630 0.264 C42 O11 #3 C12 #13 H12 1 6 1 5 0 131.846 0.789 0.571 0.319 0.570 C42 C32 #15 O31 #4 H322 1 1 6 21 0 41.895 0.170 0.000 0.270 0.237 C42 C32 #15 C22 #14 H22 1 1 1 5 0 -137.623 0.009 0.639 -0.630 0.264 C42 C52 #17 O51 #5 H522 1 1 6 21 0 176.310 0.003 0.000 0.270 0.237 C52 C42 #16 C32 #15 H32 1 1 1 5 0 24.241 0.676 0.639 -0.630 0.264 H12 C12 #13 C22 #14 H22 5 1 1 5 0 6.693 0.569 0.284 -1.386 0.314 H22 C22 #14 C32 #15 H32 5 1 1 5 0 98.185 -1.014 0.284 -1.386 0.314 H32 C32 #15 O31 #4 H322 5 1 6 21 0 164.340 0.046 0.596 -0.276 0.346 H32 C32 #15 C42 #16 H42 5 1 1 5 0 -97.934 -1.017 0.284 -1.386 0.314 H42 C42 #16 C52 #17 H52 5 1 1 5 0 52.399 -0.629 0.284 -1.386 0.314 H42 C42 #16 C52 #17 H520 5 1 1 5 0 -67.831 -0.980 0.284 -1.386 0.314 H52 C52 #17 O51 #5 H522 5 1 6 21 0 -62.709 0.218 0.596 -0.276 0.346 H520 C52 #17 O51 #5 H522 5 1 6 21 0 55.063 0.289 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 18.6395 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -27.130 16.463 46.879 -30.416 -43.641 0.048 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #3 O21 #2 3.342 -0.061 0.168 -0.230 17.681 3.558 0.076 O31 #4 O21 #2 3.602 -0.076 0.065 -0.141 19.942 3.558 0.076 O31 #4 O11 #3 3.145 0.012 0.353 -0.341 29.687 3.558 0.076 O51 #5 O21 #2 2.954 0.219 0.730 -0.511 32.320 3.558 0.076 O51 #5 O11 #3 3.011 0.136 0.588 -0.452 30.986 3.558 0.076 N11 #6 O41 #1 3.961 -0.061 0.031 -0.092 24.500 3.717 0.070 N11 #6 O51 #5 3.133 0.168 0.619 -0.452 36.828 3.742 0.071 N31 #7 O51 #5 3.487 -0.063 0.145 -0.207 42.204 3.682 0.073 C11 #8 O11 #3 3.239 0.074 0.440 -0.365 -7.813 3.771 0.068 C11 #8 N31 #7 4.328 -0.050 0.016 -0.066 -6.930 3.867 0.069 C21 #9 O41 #1 3.411 -0.021 0.233 -0.255 -26.659 3.776 0.066 C21 #9 O11 #3 3.302 0.044 0.378 -0.334 -27.041 3.799 0.067 C21 #9 O51 #5 2.926 0.727 1.457 -0.730 -49.325 3.799 0.067 C21 #9 C11 #8 3.746 -0.058 0.137 -0.195 5.894 3.961 0.068 C41 #10 O21 #2 3.542 -0.050 0.162 -0.212 -22.857 3.799 0.067 C41 #10 O51 #5 4.143 -0.054 0.022 -0.076 -41.286 3.799 0.067 C41 #10 N11 #6 2.735 2.685 4.153 -1.467 -35.590 3.938 0.070 C41 #10 C11 #8 3.863 -0.066 0.093 -0.160 6.743 3.961 0.068 C51 #11 O21 #2 4.032 -0.061 0.046 -0.107 4.744 3.936 0.063 C51 #11 O11 #3 4.347 -0.048 0.017 -0.065 5.734 3.936 0.063 C51 #11 O51 #5 4.315 -0.050 0.019 -0.069 7.015 3.936 0.063 C51 #11 C21 #9 2.678 4.679 6.739 -2.060 -8.046 4.095 0.067 C61 #12 O41 #1 3.545 -0.022 0.211 -0.233 1.508 3.916 0.061 C61 #12 O21 #2 3.544 -0.017 0.232 -0.248 1.138 3.936 0.063 C61 #12 O11 #3 3.138 0.394 0.939 -0.545 1.671 3.936 0.063 C61 #12 O51 #5 3.878 -0.062 0.076 -0.138 2.196 3.936 0.063 C61 #12 N31 #7 2.830 2.176 3.447 -1.271 2.183 4.015 0.066 C12 #13 O31 #4 3.218 0.093 0.474 -0.381 -33.636 3.771 0.068 C12 #13 O51 #5 3.319 0.018 0.330 -0.312 -43.508 3.771 0.068 C12 #13 N31 #7 3.555 -0.041 0.199 -0.240 -29.640 3.867 0.069 C12 #13 C11 #8 3.049 0.676 1.388 -0.711 7.208 3.938 0.068 C12 #13 C41 #10 4.144 -0.063 0.038 -0.101 39.400 3.961 0.068 C12 #13 C51 #11 3.713 -0.031 0.213 -0.244 -5.825 4.075 0.067 C22 #14 O51 #5 3.239 0.075 0.440 -0.366 -19.225 3.771 0.068 C22 #14 N31 #7 3.490 -0.021 0.249 -0.271 -13.022 3.867 0.069 C22 #14 C11 #8 4.486 -0.045 0.012 -0.058 2.833 3.938 0.068 C22 #14 C41 #10 4.508 -0.045 0.013 -0.058 15.638 3.961 0.068 C22 #14 C51 #11 4.566 -0.048 0.015 -0.063 -2.732 4.075 0.067 C22 #14 C61 #12 3.671 -0.018 0.244 -0.263 -0.716 4.075 0.067 C32 #15 O51 #5 2.920 0.679 1.392 -0.713 -15.967 3.771 0.068 C32 #15 N11 #6 3.365 0.075 0.448 -0.374 -10.601 3.914 0.070 C32 #15 C21 #9 3.373 0.100 0.486 -0.386 13.243 3.961 0.068 C32 #15 C61 #12 4.641 -0.044 0.012 -0.057 -0.757 4.075 0.067 C42 #16 O21 #2 3.286 0.039 0.372 -0.333 -8.989 3.771 0.068 C42 #16 N11 #6 3.238 0.218 0.698 -0.479 -11.011 3.914 0.070 C42 #16 C21 #9 3.669 -0.046 0.178 -0.224 16.253 3.961 0.068 C42 #16 C61 #12 4.213 -0.064 0.043 -0.107 -0.833 4.075 0.067 C52 #17 O21 #2 3.679 -0.067 0.093 -0.160 -10.721 3.771 0.068 C52 #17 O31 #4 3.718 -0.068 0.081 -0.149 -12.583 3.771 0.068 C52 #17 N11 #6 3.630 -0.048 0.180 -0.228 -13.115 3.914 0.070 C52 #17 C21 #9 3.831 -0.065 0.104 -0.169 15.574 3.961 0.068 C52 #17 C61 #12 4.383 -0.057 0.026 -0.082 -0.801 4.075 0.067 C52 #17 C12 #13 3.303 0.153 0.579 -0.426 13.502 3.938 0.068 C52 #17 C22 #14 3.385 0.072 0.435 -0.363 5.684 3.938 0.068 H11 #18 O11 #3 2.756 0.105 0.344 -0.239 0.000 3.325 0.035 H11 #18 N11 #6 2.827 0.203 0.470 -0.267 0.000 3.563 0.030 H11 #18 C51 #11 3.186 0.053 0.206 -0.153 0.000 3.793 0.025 H11 #18 C12 #13 3.071 0.039 0.197 -0.158 0.000 3.599 0.028 H21 #19 N11 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H21 #19 C51 #11 2.624 0.987 1.518 -0.531 0.000 3.793 0.025 H31 #20 O11 #3 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H31 #20 N11 #6 2.791 0.249 0.539 -0.290 0.000 3.563 0.030 H31 #20 C51 #11 3.217 0.041 0.184 -0.143 0.000 3.793 0.025 H31 #20 C12 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H51 #21 O41 #1 2.548 0.345 0.717 -0.372 -8.196 3.280 0.036 H51 #21 N11 #6 3.346 -0.024 0.066 -0.090 -5.710 3.563 0.030 H51 #21 N31 #7 3.420 -0.031 0.040 -0.071 -7.117 3.489 0.031 H51 #21 C11 #8 2.770 0.307 0.613 -0.307 1.831 3.599 0.028 H51 #21 C21 #9 3.755 -0.026 0.018 -0.044 8.508 3.633 0.027 H51 #21 H21 #19 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H12 #22 O21 #2 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035 H12 #22 O31 #4 3.544 -0.031 0.015 -0.046 0.000 3.325 0.035 H12 #22 C11 #8 3.051 0.047 0.212 -0.164 0.000 3.599 0.028 H12 #22 C21 #9 3.080 0.046 0.207 -0.161 0.000 3.633 0.027 H12 #22 C61 #12 2.903 0.290 0.568 -0.278 0.000 3.793 0.025 H12 #22 C32 #15 3.129 0.018 0.157 -0.139 0.000 3.599 0.028 H12 #22 C42 #16 3.143 0.014 0.150 -0.136 0.000 3.599 0.028 H12 #22 H31 #20 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H22 #23 O11 #3 3.209 -0.034 0.055 -0.089 0.000 3.325 0.035 H22 #23 O31 #4 2.467 0.631 1.118 -0.487 0.000 3.325 0.035 H22 #23 N11 #6 3.024 0.049 0.222 -0.173 0.000 3.563 0.030 H22 #23 C21 #9 2.956 0.120 0.330 -0.210 0.000 3.633 0.027 H22 #23 C42 #16 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H22 #23 H12 #22 2.336 0.169 0.374 -0.205 0.000 2.970 0.022 H32 #24 O21 #2 2.586 0.329 0.689 -0.360 0.000 3.325 0.035 H32 #24 O11 #3 3.297 -0.035 0.039 -0.075 0.000 3.325 0.035 H32 #24 O51 #5 2.789 0.080 0.301 -0.222 0.000 3.325 0.035 H32 #24 C21 #9 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027 H32 #24 C12 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H32 #24 C52 #17 2.675 0.490 0.873 -0.383 0.000 3.599 0.028 H32 #24 H22 #23 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022 H42 #25 O31 #4 2.459 0.657 1.154 -0.497 0.000 3.325 0.035 H42 #25 O51 #5 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H42 #25 C12 #13 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H42 #25 C22 #14 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H42 #25 H32 #24 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H52 #26 O11 #3 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035 H52 #26 C32 #15 2.932 0.120 0.333 -0.213 0.000 3.599 0.028 H52 #26 H32 #24 2.701 -0.009 0.071 -0.080 0.000 2.970 0.022 H52 #26 H42 #25 2.415 0.095 0.261 -0.165 0.000 2.970 0.022 H520 #27 O11 #3 2.611 0.284 0.623 -0.338 0.000 3.325 0.035 H520 #27 C12 #13 3.697 -0.027 0.020 -0.047 0.000 3.599 0.028 H520 #27 C32 #15 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H520 #27 H42 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H322 #28 C12 #13 3.052 -0.024 0.081 -0.105 27.798 3.276 0.033 H322 #28 C22 #14 2.679 0.131 0.375 -0.244 10.222 3.276 0.033 H322 #28 C42 #16 2.465 0.492 0.909 -0.417 11.090 3.276 0.033 H322 #28 H22 #23 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021 H322 #28 H32 #24 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021 H322 #28 H42 #25 2.296 0.075 0.225 -0.151 0.000 2.792 0.021 H522 #29 C21 #9 3.602 -0.026 0.010 -0.037 23.644 3.299 0.033 H522 #29 C42 #16 3.279 -0.033 0.033 -0.066 8.378 3.276 0.033 H522 #29 H52 #26 2.297 0.074 0.224 -0.150 0.000 2.792 0.021 H522 #29 H520 #27 2.250 0.110 0.282 -0.172 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIVVEJ : 1-CARBAMOYLGUANIDINIUM PERCHLORATE 9909908401 MOL halgren O E = -315.4972 G = 9.11E-07 MMFF94S New Structure Name/Conformational Index: DIVVEJ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10 N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28 H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36 H7 #13 36 H8 #14 36 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+ H7 #13 HGD+ H8 #14 HGD+ OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800 N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370 H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450 H7 #13 0.450 H8 #14 0.450 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H7 #13 0.000 H8 #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -315.49715 Bond Stretching 2.77711 Angle Bending 1.69585 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24631 Bond Torsion Rotatable Bonds 1.36200 Ring Bonds 0.00000 Total Torsion 1.36200 Nonbonded vdW Repulsion 11.51652 vdW Attraction -6.71489 Net vdW 4.80163 Electrostatic -326.38005 RMS gradient = 5.85E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.217 1.222 -0.005 0.020 12.950 C1 #2 N1 #4 3 10 0 1.344 1.369 -0.025 0.269 5.829 C1 #2 N2 #5 3 56 0 1.396 1.421 -0.025 0.241 4.907 C2 #3 N2 #5 57 56 0 1.338 1.383 -0.045 0.648 4.137 C2 #3 N3 #6 57 56 0 1.340 1.383 -0.043 0.605 4.137 C2 #3 N4 #7 57 56 0 1.333 1.383 -0.050 0.817 4.137 N1 #4 H1 #8 10 28 0 1.014 1.015 -0.001 0.000 6.663 N1 #4 H2 #9 10 28 0 1.008 1.015 -0.007 0.024 6.663 N2 #5 H3 #10 56 36 0 1.004 1.017 -0.013 0.084 6.490 N3 #6 H4 #11 56 36 0 1.011 1.017 -0.006 0.015 6.490 N3 #6 H5 #12 56 36 0 1.013 1.017 -0.004 0.007 6.490 N4 #7 H7 #13 56 36 0 1.024 1.017 0.007 0.020 6.490 N4 #7 H8 #14 56 36 0 1.009 1.017 -0.008 0.027 6.490 TOTAL BOND STRAIN ENERGY = 2.7771 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.960 127.152 -2.192 0.097 0.907 O1 C1 #2 N2 7 3 56 0 122.014 123.854 -1.840 0.088 1.175 N1 C1 #2 N2 10 3 56 0 113.026 113.168 -0.142 0.001 1.200 N2 C2 #3 N3 56 57 56 0 119.652 120.010 -0.358 0.004 1.342 N2 C2 #3 N4 56 57 56 0 122.011 120.010 2.001 0.116 1.342 N3 C2 #3 N4 56 57 56 0 118.337 120.010 -1.673 0.083 1.342 C1 N1 #4 H1 3 10 28 0 116.889 120.277 -3.388 0.148 0.575 C1 N1 #4 H2 3 10 28 0 126.421 120.277 6.144 0.455 0.575 H1 N1 #4 H2 28 10 28 0 116.690 115.630 1.060 0.011 0.435 C1 N2 #5 C2 3 56 57 0 125.370 126.567 -1.197 0.028 0.885 C1 N2 #5 H3 3 56 36 0 116.839 121.521 -4.682 0.290 0.585 C2 N2 #5 H3 57 56 36 0 117.791 120.649 -2.858 0.118 0.646 C2 N3 #6 H4 57 56 36 0 122.579 120.649 1.930 0.052 0.646 C2 N3 #6 H5 57 56 36 0 120.707 120.649 0.058 0.000 0.646 H4 N3 #6 H5 36 56 36 0 116.713 117.534 -0.821 0.007 0.450 C2 N4 #7 H7 57 56 36 0 118.588 120.649 -2.061 0.061 0.646 C2 N4 #7 H8 57 56 36 0 123.787 120.649 3.138 0.136 0.646 H7 N4 #7 H8 36 56 36 0 117.624 117.534 0.090 0.000 0.450 TOTAL ANGLE STRAIN ENERGY = 1.6959 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.960 -2.192 -0.005 0.020 0.771 N1 C1 #2 O1 10 3 7 0 124.960 -2.192 -0.025 0.048 0.353 O1 C1 #2 N2 7 3 56 0 122.014 -1.840 -0.005 0.006 0.300 N2 C1 #2 O1 56 3 7 0 122.014 -1.840 -0.025 0.035 0.300 N1 C1 #2 N2 10 3 56 0 113.026 -0.142 -0.025 0.003 0.300 N2 C1 #2 N1 56 3 10 0 113.026 -0.142 -0.025 0.003 0.300 N2 C2 #3 N3 56 57 56 0 119.652 -0.358 -0.045 0.017 0.431 N3 C2 #3 N2 56 57 56 0 119.652 -0.358 -0.043 0.017 0.431 N2 C2 #3 N4 56 57 56 0 122.011 2.001 -0.045 -0.097 0.431 N4 C2 #3 N2 56 57 56 0 122.011 2.001 -0.050 -0.108 0.431 N3 C2 #3 N4 56 57 56 0 118.337 -1.673 -0.043 0.078 0.431 N4 C2 #3 N3 56 57 56 0 118.337 -1.673 -0.050 0.090 0.431 C1 N1 #4 H1 3 10 28 0 116.889 -3.388 -0.025 0.029 0.137 H1 N1 #4 C1 28 10 3 0 116.889 -3.388 -0.001 0.000 0.066 C1 N1 #4 H2 3 10 28 0 126.421 6.144 -0.025 -0.052 0.137 H2 N1 #4 C1 28 10 3 0 126.421 6.144 -0.007 -0.007 0.066 H1 N1 #4 H2 28 10 28 0 116.690 1.060 -0.001 0.000 0.081 H2 N1 #4 H1 28 10 28 0 116.690 1.060 -0.007 -0.002 0.081 C1 N2 #5 C2 3 56 57 0 125.370 -1.197 -0.025 0.023 0.300 C2 N2 #5 C1 57 56 3 0 125.370 -1.197 -0.045 0.040 0.300 C1 N2 #5 H3 3 56 36 0 116.839 -4.682 -0.025 0.090 0.300 H3 N2 #5 C1 36 56 3 0 116.839 -4.682 -0.013 0.016 0.100 C2 N2 #5 H3 57 56 36 0 117.791 -2.858 -0.045 0.022 0.068 H3 N2 #5 C2 36 56 57 0 117.791 -2.858 -0.013 0.010 0.108 C2 N3 #6 H4 57 56 36 0 122.579 1.930 -0.043 -0.014 0.068 H4 N3 #6 C2 36 56 57 0 122.579 1.930 -0.006 -0.003 0.108 C2 N3 #6 H5 57 56 36 0 120.707 0.058 -0.043 0.000 0.068 H5 N3 #6 C2 36 56 57 0 120.707 0.058 -0.004 0.000 0.108 H4 N3 #6 H5 36 56 36 0 116.713 -0.821 -0.006 0.001 0.101 H5 N3 #6 H4 36 56 36 0 116.713 -0.821 -0.004 0.001 0.101 C2 N4 #7 H7 57 56 36 0 118.588 -2.061 -0.050 0.018 0.068 H7 N4 #7 C2 36 56 57 0 118.588 -2.061 0.007 -0.004 0.108 C2 N4 #7 H8 57 56 36 0 123.787 3.138 -0.050 -0.027 0.068 H8 N4 #7 C2 36 56 57 0 123.787 3.138 -0.008 -0.006 0.108 H7 N4 #7 H8 36 56 36 0 117.624 0.090 0.007 0.000 0.101 H8 N4 #7 H7 36 56 36 0 117.624 0.090 -0.008 0.000 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2463 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N2 #5 7 3 10 56 0.000 0.000 0.113 O1 C1 N2 N1 #4 7 3 56 10 0.000 0.000 0.113 N1 C1 N2 O1 #1 10 3 56 7 0.000 0.000 0.113 N2 C2 N3 N4 #7 56 57 56 56 0.000 0.000 0.158 N2 C2 N4 N3 #6 56 57 56 56 0.000 0.000 0.158 N3 C2 N4 N2 #5 56 57 56 56 0.000 0.000 0.158 C1 N1 H1 H2 #9 3 10 28 28 0.000 0.000 0.015 C1 N1 H2 H1 #8 3 10 28 28 0.000 0.000 0.015 H1 N1 H2 C1 #2 28 10 28 3 0.000 0.000 0.015 C1 N2 C2 H3 #10 3 56 57 36 0.000 0.000 0.020 C1 N2 H3 C2 #3 3 56 36 57 0.000 0.000 0.020 C2 N2 H3 C1 #2 57 56 36 3 0.000 0.000 0.020 C2 N3 H4 H5 #12 57 56 36 36 0.000 0.000 0.020 C2 N3 H5 H4 #11 57 56 36 36 0.000 0.000 0.020 H4 N3 H5 C2 #3 36 56 36 57 0.000 0.000 0.020 C2 N4 H7 H8 #14 57 56 36 36 0.000 0.000 0.020 C2 N4 H8 H7 #13 57 56 36 36 0.000 0.000 0.020 H7 N4 H8 C2 #3 36 56 36 57 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #4 H1 7 3 10 28 0 -0.001 0.827 1.168 4.857 -0.341 O1 C1 #2 N1 #4 H2 7 3 10 28 0 179.998 0.000 1.168 4.857 -0.341 O1 C1 #2 N2 #5 C2 7 3 56 57 0 0.005 0.000 0.000 4.800 0.000 O1 C1 #2 N2 #5 H3 7 3 56 36 0 -179.998 0.000 0.000 4.800 0.000 C1 N2 #5 C2 #3 N3 3 56 57 56 0 179.995 0.000 0.000 6.000 0.000 C1 N2 #5 C2 #3 N4 3 56 57 56 0 -0.003 0.000 0.000 6.000 0.000 C2 N2 #5 C1 #2 N1 57 56 3 10 0 -179.999 0.000 0.000 4.800 0.000 N1 C1 #2 N2 #5 H3 10 3 56 36 0 -0.002 0.000 0.000 4.800 0.000 N2 C1 #2 N1 #4 H1 56 3 10 28 0 -179.997 0.000 0.000 6.000 0.000 N2 C1 #2 N1 #4 H2 56 3 10 28 0 0.002 0.000 0.000 6.000 0.000 N2 C2 #3 N3 #6 H4 56 57 56 36 0 0.006 0.107 0.000 4.688 0.107 N2 C2 #3 N3 #6 H5 56 57 56 36 0 179.998 0.000 0.000 4.688 0.107 N2 C2 #3 N4 #7 H7 56 57 56 36 0 0.000 0.107 0.000 4.688 0.107 N2 C2 #3 N4 #7 H8 56 57 56 36 0 -179.998 0.000 0.000 4.688 0.107 N3 C2 #3 N2 #5 H3 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107 N3 C2 #3 N4 #7 H7 56 57 56 36 0 -179.998 0.000 0.000 4.688 0.107 N3 C2 #3 N4 #7 H8 56 57 56 36 0 0.005 0.107 0.000 4.688 0.107 N4 C2 #3 N2 #5 H3 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107 N4 C2 #3 N3 #6 H4 56 57 56 36 0 -179.996 0.000 0.000 4.688 0.107 N4 C2 #3 N3 #6 H5 56 57 56 36 0 -0.005 0.107 0.000 4.688 0.107 TOTAL TORSION STRAIN ENERGY = 1.3620 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -320.216 4.802 11.517 -6.715 -326.380 1.362 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #3 O1 #1 2.816 0.917 1.731 -0.814 -59.434 3.717 0.067 N1 #4 C2 #3 3.562 -0.038 0.210 -0.248 -66.186 3.890 0.070 N3 #6 O1 #1 4.149 -0.046 0.011 -0.057 43.570 3.592 0.073 N3 #6 C1 #2 3.632 -0.057 0.139 -0.197 -63.621 3.846 0.068 N4 #7 O1 #1 2.639 1.475 2.548 -1.073 68.033 3.592 0.073 N4 #7 C1 #2 2.853 1.214 2.149 -0.935 -80.696 3.846 0.068 N4 #7 N1 #4 4.175 -0.055 0.020 -0.075 60.775 3.791 0.071 H1 #8 O1 #1 2.502 -0.019 0.014 -0.033 -20.579 2.443 0.019 H1 #8 N2 #5 3.211 -0.035 0.028 -0.063 -24.293 3.146 0.036 H2 #9 N2 #5 2.533 0.191 0.485 -0.294 -30.667 3.146 0.036 H3 #10 N1 #4 2.399 -0.011 0.048 -0.059 -36.611 2.602 0.017 H3 #10 N3 #6 2.485 0.265 0.598 -0.333 -42.742 3.146 0.036 H3 #10 N4 #7 3.223 -0.035 0.026 -0.061 -33.097 3.146 0.036 H3 #10 H2 #9 2.221 0.034 0.159 -0.125 24.351 2.614 0.022 H4 #11 N2 #5 2.565 0.151 0.422 -0.271 -36.837 3.146 0.036 H4 #11 N4 #7 3.231 -0.035 0.026 -0.060 -33.020 3.146 0.036 H4 #11 H3 #10 2.316 0.002 0.097 -0.095 28.420 2.614 0.022 H5 #12 N2 #5 3.238 -0.035 0.025 -0.060 -29.302 3.146 0.036 H5 #12 N4 #7 2.508 0.227 0.540 -0.313 -42.348 3.146 0.036 H7 #13 O1 #1 1.897 0.182 0.377 -0.196 -43.738 2.443 0.019 H7 #13 C1 #2 2.511 0.417 0.801 -0.384 56.769 3.299 0.033 H7 #13 N2 #5 2.543 0.178 0.464 -0.286 -37.151 3.146 0.036 H7 #13 N3 #6 3.219 -0.035 0.027 -0.062 -33.137 3.146 0.036 H8 #14 N2 #5 3.268 -0.034 0.022 -0.056 -29.041 3.146 0.036 H8 #14 N3 #6 2.553 0.165 0.445 -0.279 -41.616 3.146 0.036 H8 #14 H5 #12 2.345 -0.004 0.083 -0.088 28.076 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIXJEZ : N-6-,N-6--DIMETHYL-ADENINIUM PICRATE 9909908401 MOL halgren O E = 26.2021 G = 6.72E-07 MMFF94S New Structure Name/Conformational Index: DIXJEZ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63 C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66 C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1 H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23 H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5 H112 #21 5 H113 #22 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC H112 #21 HC H113 #22 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156 C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565 C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369 H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000 C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.20209 Bond Stretching 1.88544 Angle Bending 10.77087 Out-of-Plane Bending 0.00000 Stretch-Bend -0.72244 Bond Torsion Rotatable Bonds 1.50039 Ring Bonds 0.00000 Total Torsion 1.50039 Nonbonded vdW Repulsion 38.58613 vdW Attraction -19.47249 Net vdW 19.11364 Electrostatic -6.34581 RMS gradient = 3.15E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.345 1.333 0.012 0.057 5.737 N1 #1 C6 #6 38 37 0 1.374 1.333 0.041 0.653 5.737 C2 #2 N3 #3 37 58 0 1.330 1.326 0.004 0.007 7.432 C2 #2 H2 #13 37 5 0 1.086 1.084 0.002 0.002 5.306 N3 #3 C4 #4 58 63 0 1.351 1.346 0.005 0.012 6.794 N3 #3 H3 #14 58 36 0 1.015 1.019 -0.004 0.006 6.610 C4 #4 C5 #5 63 64 0 1.385 1.377 0.008 0.034 7.118 C4 #4 N9 #10 63 39 0 1.368 1.364 0.004 0.006 6.301 C5 #5 C6 #6 64 37 0 1.425 1.379 0.046 0.840 6.161 C5 #5 N7 #8 64 66 0 1.380 1.369 0.011 0.037 4.456 C6 #6 N6 #7 37 40 0 1.380 1.398 -0.018 0.155 6.168 N6 #7 C10 #11 40 1 0 1.453 1.446 0.007 0.017 4.922 N6 #7 C11 #12 40 1 0 1.454 1.446 0.008 0.023 4.922 N7 #8 C8 #9 66 63 0 1.314 1.313 0.001 0.001 8.326 C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.013 6.301 C8 #9 H8 #15 63 5 0 1.085 1.080 0.005 0.009 5.531 N9 #10 H9 #16 39 23 0 1.012 1.012 0.000 0.000 7.112 C10 #11 H101 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #11 H102 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #11 H103 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #12 H111 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H112 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H113 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.8854 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 120.593 115.406 5.187 0.617 1.085 N1 C2 #2 N3 38 37 58 0 125.459 128.362 -2.903 0.185 0.979 N1 C2 #2 H2 38 37 5 0 117.148 115.588 1.560 0.037 0.693 N3 C2 #2 H2 58 37 5 0 117.393 113.316 4.077 0.247 0.699 C2 N3 #3 C4 37 58 63 0 115.411 116.989 -1.578 0.060 1.087 C2 N3 #3 H3 37 58 36 0 121.192 118.713 2.479 0.086 0.650 C4 N3 #3 H3 63 58 36 0 123.397 118.000 5.397 0.399 0.650 N3 C4 #4 C5 58 63 64 0 123.830 122.522 1.308 0.036 0.965 N3 C4 #4 N9 58 63 39 0 129.691 123.231 6.460 0.910 1.042 C5 C4 #4 N9 64 63 39 0 106.478 107.255 -0.777 0.011 0.813 C4 C5 #5 C6 63 64 37 0 118.380 117.966 0.414 0.003 0.906 C4 C5 #5 N7 63 64 66 0 108.858 111.621 -2.763 0.177 1.038 C6 C5 #5 N7 37 64 66 0 132.762 130.337 2.425 0.107 0.845 N1 C6 #6 C5 38 37 64 0 116.326 116.605 -0.279 0.002 1.070 N1 C6 #6 N6 38 37 40 0 118.559 123.755 -5.196 0.628 1.024 C5 C6 #6 N6 64 37 40 0 125.115 123.541 1.574 0.050 0.931 C6 N6 #7 C10 37 40 1 0 119.279 107.349 11.930 2.388 0.835 C6 N6 #7 C11 37 40 1 0 121.282 107.349 13.933 3.208 0.835 C10 N6 #7 C11 1 40 1 0 119.439 113.703 5.736 0.737 1.064 C5 N7 #8 C8 64 66 63 0 106.310 103.779 2.531 0.166 1.206 N7 C8 #9 N9 66 63 39 0 111.572 110.865 0.707 0.011 1.012 N7 C8 #9 H8 66 63 5 0 125.707 125.134 0.573 0.005 0.643 N9 C8 #9 H8 39 63 5 0 122.722 121.127 1.595 0.034 0.617 C4 N9 #10 C8 63 39 63 0 106.782 109.599 -2.817 0.204 1.152 C4 N9 #10 H9 63 39 23 0 128.548 127.770 0.778 0.007 0.551 C8 N9 #10 H9 63 39 23 0 124.670 127.770 -3.100 0.119 0.551 N6 C10 #11 H101 40 1 5 0 110.821 109.870 0.951 0.014 0.719 N6 C10 #11 H102 40 1 5 0 111.845 109.870 1.975 0.061 0.719 N6 C10 #11 H103 40 1 5 0 110.812 109.870 0.942 0.014 0.719 H101 C10 #11 H102 5 1 5 0 107.125 108.836 -1.711 0.033 0.516 H101 C10 #11 H103 5 1 5 0 108.951 108.836 0.115 0.000 0.516 H102 C10 #11 H103 5 1 5 0 107.125 108.836 -1.711 0.033 0.516 N6 C11 #12 H111 40 1 5 0 110.928 109.870 1.058 0.018 0.719 N6 C11 #12 H112 40 1 5 0 110.923 109.870 1.053 0.017 0.719 N6 C11 #12 H113 40 1 5 0 111.612 109.870 1.742 0.047 0.719 H111 C11 #12 H112 5 1 5 0 109.558 108.836 0.722 0.006 0.516 H111 C11 #12 H113 5 1 5 0 106.826 108.836 -2.010 0.046 0.516 H112 C11 #12 H113 5 1 5 0 106.825 108.836 -2.011 0.046 0.516 TOTAL ANGLE STRAIN ENERGY = 10.7709 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 120.593 5.187 0.012 -0.053 -0.342 C6 N1 #1 C2 37 38 37 0 120.593 5.187 0.041 -0.185 -0.342 N1 C2 #2 N3 38 37 58 0 125.459 -2.903 0.012 -0.026 0.300 N3 C2 #2 N1 58 37 38 0 125.459 -2.903 0.004 -0.008 0.300 N1 C2 #2 H2 38 37 5 0 117.148 1.560 0.012 0.018 0.389 H2 C2 #2 N1 5 37 38 0 117.148 1.560 0.002 0.002 0.267 N3 C2 #2 H2 58 37 5 0 117.393 4.077 0.004 0.011 0.300 H2 C2 #2 N3 5 37 58 0 117.393 4.077 0.002 0.002 0.100 C2 N3 #3 C4 37 58 63 0 115.411 -1.578 0.004 -0.004 0.300 C4 N3 #3 C2 63 58 37 0 115.411 -1.578 0.005 -0.006 0.300 C2 N3 #3 H3 37 58 36 0 121.192 2.479 0.004 0.007 0.300 H3 N3 #3 C2 36 58 37 0 121.192 2.479 -0.004 -0.002 0.100 C4 N3 #3 H3 63 58 36 0 123.397 5.397 0.005 0.020 0.300 H3 N3 #3 C4 36 58 63 0 123.397 5.397 -0.004 -0.005 0.100 N3 C4 #4 C5 58 63 64 0 123.830 1.308 0.005 0.005 0.300 C5 C4 #4 N3 64 63 58 0 123.830 1.308 0.008 0.008 0.300 N3 C4 #4 N9 58 63 39 0 129.691 6.460 0.005 0.024 0.300 N9 C4 #4 N3 39 63 58 0 129.691 6.460 0.004 0.018 0.300 C5 C4 #4 N9 64 63 39 0 106.478 -0.777 0.008 -0.007 0.409 N9 C4 #4 C5 39 63 64 0 106.478 -0.777 0.004 -0.003 0.422 C4 C5 #5 C6 63 64 37 0 118.380 0.414 0.008 0.003 0.299 C6 C5 #5 C4 37 64 63 0 118.380 0.414 0.046 0.003 0.059 C4 C5 #5 N7 63 64 66 0 108.858 -2.763 0.008 -0.010 0.171 N7 C5 #5 C4 66 64 63 0 108.858 -2.763 0.011 -0.006 0.078 C6 C5 #5 N7 37 64 66 0 132.762 2.425 0.046 0.083 0.300 N7 C5 #5 C6 66 64 37 0 132.762 2.425 0.011 0.020 0.300 N1 C6 #6 C5 38 37 64 0 116.326 -0.279 0.041 -0.009 0.300 C5 C6 #6 N1 64 37 38 0 116.326 -0.279 0.046 -0.010 0.300 N1 C6 #6 N6 38 37 40 0 118.559 -5.196 0.041 -0.162 0.300 N6 C6 #6 N1 40 37 38 0 118.559 -5.196 -0.018 0.072 0.300 C5 C6 #6 N6 64 37 40 0 125.115 1.574 0.046 0.054 0.300 N6 C6 #6 C5 40 37 64 0 125.115 1.574 -0.018 -0.022 0.300 C6 N6 #7 C10 37 40 1 0 119.279 11.930 -0.018 -0.325 0.590 C10 N6 #7 C6 1 40 37 0 119.279 11.930 0.007 0.032 0.153 C6 N6 #7 C11 37 40 1 0 121.282 13.933 -0.018 -0.379 0.590 C11 N6 #7 C6 1 40 37 0 121.282 13.933 0.008 0.044 0.153 C10 N6 #7 C11 1 40 1 0 119.439 5.736 0.007 0.030 0.300 C11 N6 #7 C10 1 40 1 0 119.439 5.736 0.008 0.035 0.300 C5 N7 #8 C8 64 66 63 0 106.310 2.531 0.011 -0.012 -0.173 C8 N7 #8 C5 63 66 64 0 106.310 2.531 0.001 0.001 0.213 N7 C8 #9 N9 66 63 39 0 111.572 0.707 0.001 0.001 0.525 N9 C8 #9 N7 39 63 66 0 111.572 0.707 0.005 0.004 0.436 N7 C8 #9 H8 66 63 5 0 125.707 0.573 0.001 0.001 0.464 H8 C8 #9 N7 5 63 66 0 125.707 0.573 0.005 0.001 0.110 N9 C8 #9 H8 39 63 5 0 122.722 1.595 0.005 0.014 0.654 H8 C8 #9 N9 5 63 39 0 122.722 1.595 0.005 0.000 0.009 C4 N9 #10 C8 63 39 63 0 106.782 -2.817 0.004 -0.012 0.469 C8 N9 #10 C4 63 39 63 0 106.782 -2.817 0.005 -0.018 0.469 C4 N9 #10 H9 63 39 23 0 128.548 0.778 0.004 0.003 0.422 H9 N9 #10 C4 23 39 63 0 128.548 0.778 0.000 0.000 -0.131 C8 N9 #10 H9 63 39 23 0 124.670 -3.100 0.005 -0.018 0.422 H9 N9 #10 C8 23 39 63 0 124.670 -3.100 0.000 0.000 -0.131 N6 C10 #11 H101 40 1 5 0 110.821 0.951 0.007 0.006 0.335 H101 C10 #11 N6 5 1 40 0 110.821 0.951 0.003 0.000 0.023 N6 C10 #11 H102 40 1 5 0 111.845 1.975 0.007 0.012 0.335 H102 C10 #11 N6 5 1 40 0 111.845 1.975 0.002 0.000 0.023 N6 C10 #11 H103 40 1 5 0 110.812 0.942 0.007 0.006 0.335 H103 C10 #11 N6 5 1 40 0 110.812 0.942 0.003 0.000 0.023 H101 C10 #11 H102 5 1 5 0 107.125 -1.711 0.003 -0.001 0.115 H102 C10 #11 H101 5 1 5 0 107.125 -1.711 0.002 -0.001 0.115 H101 C10 #11 H103 5 1 5 0 108.951 0.115 0.003 0.000 0.115 H103 C10 #11 H101 5 1 5 0 108.951 0.115 0.003 0.000 0.115 H102 C10 #11 H103 5 1 5 0 107.125 -1.711 0.002 -0.001 0.115 H103 C10 #11 H102 5 1 5 0 107.125 -1.711 0.003 -0.001 0.115 N6 C11 #12 H111 40 1 5 0 110.928 1.058 0.008 0.007 0.335 H111 C11 #12 N6 5 1 40 0 110.928 1.058 0.002 0.000 0.023 N6 C11 #12 H112 40 1 5 0 110.923 1.053 0.008 0.007 0.335 H112 C11 #12 N6 5 1 40 0 110.923 1.053 0.002 0.000 0.023 N6 C11 #12 H113 40 1 5 0 111.612 1.742 0.008 0.012 0.335 H113 C11 #12 N6 5 1 40 0 111.612 1.742 0.002 0.000 0.023 H111 C11 #12 H112 5 1 5 0 109.558 0.722 0.002 0.000 0.115 H112 C11 #12 H111 5 1 5 0 109.558 0.722 0.002 0.000 0.115 H111 C11 #12 H113 5 1 5 0 106.826 -2.010 0.002 -0.001 0.115 H113 C11 #12 H111 5 1 5 0 106.826 -2.010 0.002 -0.001 0.115 H112 C11 #12 H113 5 1 5 0 106.825 -2.011 0.002 -0.001 0.115 H113 C11 #12 H112 5 1 5 0 106.825 -2.011 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7224 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H2 #13 38 37 58 5 0.000 0.000 0.035 N1 C2 H2 N3 #3 38 37 5 58 0.000 0.000 0.035 N3 C2 H2 N1 #1 58 37 5 38 0.000 0.000 0.035 C2 N3 C4 H3 #14 37 58 63 36 0.000 0.000 0.025 C2 N3 H3 C4 #4 37 58 36 63 0.000 0.000 0.025 C4 N3 H3 C2 #2 63 58 36 37 0.000 0.000 0.025 N3 C4 C5 N9 #10 58 63 64 39 0.000 0.000 0.050 N3 C4 N9 C5 #5 58 63 39 64 0.000 0.000 0.050 C5 C4 N9 N3 #3 64 63 39 58 0.000 0.000 0.050 C4 C5 C6 N7 #8 63 64 37 66 0.000 0.000 0.040 C4 C5 N7 C6 #6 63 64 66 37 0.000 0.000 0.040 C6 C5 N7 C4 #4 37 64 66 63 0.000 0.000 0.040 N1 C6 C5 N6 #7 38 37 64 40 0.000 0.000 0.035 N1 C6 N6 C5 #5 38 37 40 64 0.000 0.000 0.035 C5 C6 N6 N1 #1 64 37 40 38 0.000 0.000 0.035 C6 N6 C10 C11 #12 37 40 1 1 0.000 0.000 0.030 C6 N6 C11 C10 #11 37 40 1 1 0.000 0.000 0.030 C10 N6 C11 C6 #6 1 40 1 37 0.000 0.000 0.030 N7 C8 N9 H8 #15 66 63 39 5 0.000 0.000 0.068 N7 C8 H8 N9 #10 66 63 5 39 0.000 0.000 0.068 N9 C8 H8 N7 #8 39 63 5 66 0.000 0.000 0.068 C4 N9 C8 H9 #16 63 39 63 23 0.000 0.000 -0.014 C4 N9 H9 C8 #9 63 39 23 63 0.000 0.000 -0.014 C8 N9 H9 C4 #4 63 39 23 63 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 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 38 37 58 63 0 -0.007 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 H3 38 37 58 36 0 -179.996 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 38 37 64 63 0 0.007 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 N7 38 37 64 66 0 179.997 0.000 0.000 7.000 0.000 N1 C6 #6 N6 #7 C10 38 37 40 1 0 -0.009 0.000 0.000 4.000 0.000 N1 C6 #6 N6 #7 C11 38 37 40 1 0 179.999 0.000 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 64 0 -0.007 0.000 0.000 7.000 0.000 C2 N1 #1 C6 #6 N6 37 38 37 40 0 -179.998 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 37 58 63 64 0 0.007 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 58 63 39 0 179.998 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 C6 58 37 38 37 0 0.007 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 C6 58 63 64 37 0 -0.008 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 58 63 64 66 0 -180.000 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #10 C8 58 63 39 63 0 -179.996 0.000 0.000 4.000 0.000 N3 C4 #4 N9 #10 H9 58 63 39 23 0 0.012 0.000 0.000 4.000 0.000 C4 N3 #3 C2 #2 H2 63 58 37 5 0 -180.000 0.000 0.000 6.000 0.000 C4 C5 #5 C6 #6 N6 63 64 37 40 0 179.998 0.000 0.000 7.000 0.000 C4 C5 #5 N7 #8 C8 63 64 66 63 0 -0.009 0.000 0.000 7.000 0.000 C4 N9 #10 C8 #9 N7 63 39 63 66 0 -0.001 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 63 39 63 5 0 -179.992 0.000 0.000 4.000 0.000 C5 C4 #4 N3 #3 H3 64 63 58 36 0 179.996 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #10 C8 64 63 39 63 0 -0.004 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 H9 64 63 39 23 0 -179.996 0.000 0.000 4.000 0.000 C5 C6 #6 N6 #7 C10 64 37 40 1 0 -179.999 0.000 0.000 4.000 0.000 C5 C6 #6 N6 #7 C11 64 37 40 1 0 0.009 0.000 0.000 4.000 0.000 C5 N7 #8 C8 #9 N9 64 66 63 39 0 0.006 0.000 0.000 7.000 0.000 C5 N7 #8 C8 #9 H8 64 66 63 5 0 179.997 0.000 0.000 7.000 0.000 C6 N1 #1 C2 #2 H2 37 38 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N9 37 64 63 39 0 179.999 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #8 C8 37 64 66 63 0 -179.998 0.000 0.000 7.000 0.000 C6 N6 #7 C10 #11 H101 37 40 1 5 0 -60.534 0.000 0.000 0.000 0.468 C6 N6 #7 C10 #11 H102 37 40 1 5 0 -179.997 0.000 0.000 0.000 0.468 C6 N6 #7 C10 #11 H103 37 40 1 5 0 60.546 0.000 0.000 0.000 0.468 C6 N6 #7 C11 #12 H111 37 40 1 5 0 60.997 0.000 0.000 0.000 0.468 C6 N6 #7 C11 #12 H112 37 40 1 5 0 -61.003 0.000 0.000 0.000 0.468 C6 N6 #7 C11 #12 H113 37 40 1 5 0 179.999 0.000 0.000 0.000 0.468 N6 C6 #6 C5 #5 N7 40 37 64 66 0 -0.013 0.000 0.000 7.000 0.000 N7 C5 #5 C4 #4 N9 66 64 63 39 0 0.008 0.000 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 66 63 39 23 0 179.991 0.000 0.000 4.000 0.000 N9 C4 #4 N3 #3 H3 39 63 58 36 0 -0.013 0.000 0.000 6.000 0.000 C10 N6 #7 C11 #12 H111 1 40 1 5 0 -118.995 0.250 0.000 0.000 0.250 C10 N6 #7 C11 #12 H112 1 40 1 5 0 119.005 0.250 0.000 0.000 0.250 C10 N6 #7 C11 #12 H113 1 40 1 5 0 0.007 0.250 0.000 0.000 0.250 C11 N6 #7 C10 #11 H101 1 40 1 5 0 119.458 0.250 0.000 0.000 0.250 C11 N6 #7 C10 #11 H102 1 40 1 5 0 -0.005 0.250 0.000 0.000 0.250 C11 N6 #7 C10 #11 H103 1 40 1 5 0 -119.462 0.250 0.000 0.000 0.250 H2 C2 #2 N3 #3 H3 5 37 58 36 0 0.011 0.000 0.000 6.000 0.000 H8 C8 #9 N9 #10 H9 5 63 39 23 0 0.000 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5004 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.268 19.114 38.586 -19.472 -6.346 1.500 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.693 3.425 5.089 -1.664 -8.806 3.995 0.065 C5 #5 C2 #2 2.693 5.597 7.937 -2.340 10.747 4.193 0.068 C6 #6 N3 #3 2.818 1.981 3.168 -1.187 -4.487 3.975 0.064 N6 #7 C2 #2 3.606 0.000 0.292 -0.292 -29.748 4.055 0.068 N6 #7 N3 #3 4.195 -0.054 0.019 -0.073 8.262 3.791 0.071 N6 #7 C4 #4 3.713 -0.036 0.205 -0.241 -8.677 4.055 0.068 N7 #8 N1 #1 3.724 -0.071 0.062 -0.133 23.131 3.680 0.072 N7 #8 C2 #2 4.046 -0.061 0.047 -0.108 -23.876 3.955 0.063 N7 #8 N3 #3 3.545 -0.070 0.104 -0.174 4.934 3.650 0.072 N7 #8 N6 #7 3.157 0.161 0.605 -0.444 36.797 3.767 0.070 C8 #9 N1 #1 4.467 -0.048 0.015 -0.063 -1.664 3.995 0.065 C8 #9 C2 #2 4.406 -0.062 0.036 -0.098 1.417 4.193 0.068 C8 #9 N3 #3 3.524 0.005 0.286 -0.281 -0.320 3.975 0.064 C8 #9 C6 #6 3.564 0.106 0.497 -0.391 1.031 4.193 0.068 C8 #9 N6 #7 4.388 -0.057 0.024 -0.081 -2.289 4.055 0.068 N9 #10 N1 #1 4.042 -0.066 0.040 -0.106 -1.671 3.869 0.071 N9 #10 C2 #2 3.590 0.026 0.351 -0.325 1.183 4.095 0.069 N9 #10 C6 #6 3.547 0.053 0.404 -0.351 0.942 4.095 0.069 C10 #11 N1 #1 2.748 1.921 3.124 -1.203 -20.370 3.843 0.069 C10 #11 C2 #2 4.091 -0.066 0.063 -0.130 15.419 4.075 0.067 C10 #11 C5 #5 3.793 -0.048 0.164 -0.213 5.435 4.075 0.067 C11 #12 N1 #1 3.714 -0.066 0.106 -0.172 -15.140 3.843 0.069 C11 #12 C4 #4 4.336 -0.059 0.030 -0.088 4.370 4.075 0.067 C11 #12 C5 #5 2.955 1.576 2.639 -1.063 6.950 4.075 0.067 C11 #12 N7 #8 2.952 0.628 1.315 -0.687 -23.079 3.795 0.067 C11 #12 C8 #9 4.265 -0.062 0.037 -0.099 1.037 4.075 0.067 H2 #13 C4 #4 3.252 0.029 0.163 -0.134 1.769 3.793 0.025 H2 #13 C5 #5 3.779 -0.025 0.026 -0.050 2.955 3.793 0.025 H2 #13 C6 #6 3.327 0.009 0.124 -0.115 4.535 3.793 0.025 H3 #14 C5 #5 3.344 -0.031 0.039 -0.070 7.619 3.403 0.031 H3 #14 N9 #10 2.791 0.061 0.263 -0.202 1.330 3.299 0.034 H3 #14 H2 #13 2.357 0.040 0.167 -0.127 7.092 2.792 0.021 H8 #15 C4 #4 3.235 0.035 0.173 -0.138 1.779 3.793 0.025 H8 #15 C5 #5 3.211 0.043 0.188 -0.145 2.602 3.793 0.025 H9 #16 N3 #3 2.872 -0.018 0.113 -0.130 -2.900 3.146 0.036 H9 #16 C5 #5 3.195 -0.025 0.069 -0.094 4.708 3.403 0.031 H9 #16 H8 #15 2.533 -0.008 0.071 -0.080 3.906 2.792 0.021 H101 #17 N1 #1 2.730 0.227 0.519 -0.291 0.000 3.450 0.032 H101 #17 C2 #2 3.990 -0.022 0.013 -0.035 0.000 3.793 0.025 H101 #17 C6 #6 2.761 0.558 0.941 -0.384 0.000 3.793 0.025 H101 #17 C11 #12 3.235 -0.007 0.106 -0.112 0.000 3.599 0.028 H102 #18 C6 #6 3.370 0.001 0.107 -0.106 0.000 3.793 0.025 H102 #18 C11 #12 2.587 0.736 1.210 -0.474 0.000 3.599 0.028 H103 #19 N1 #1 2.730 0.227 0.519 -0.291 0.000 3.450 0.032 H103 #19 C2 #2 3.990 -0.022 0.013 -0.035 0.000 3.793 0.025 H103 #19 C6 #6 2.761 0.558 0.941 -0.384 0.000 3.793 0.025 H103 #19 C11 #12 3.235 -0.007 0.106 -0.112 0.000 3.599 0.028 H111 #20 C5 #5 2.953 0.226 0.475 -0.249 0.000 3.793 0.025 H111 #20 C6 #6 2.798 0.473 0.824 -0.352 0.000 3.793 0.025 H111 #20 N7 #8 2.690 0.206 0.495 -0.289 0.000 3.368 0.034 H111 #20 C8 #9 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025 H111 #20 C10 #11 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H112 #21 C5 #5 2.953 0.226 0.476 -0.249 0.000 3.793 0.025 H112 #21 C6 #6 2.798 0.473 0.825 -0.352 0.000 3.793 0.025 H112 #21 N7 #8 2.690 0.206 0.495 -0.289 0.000 3.368 0.034 H112 #21 C8 #9 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025 H112 #21 C10 #11 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H113 #22 C5 #5 4.035 -0.022 0.011 -0.033 0.000 3.793 0.025 H113 #22 C6 #6 3.385 -0.002 0.101 -0.103 0.000 3.793 0.025 H113 #22 C10 #11 2.584 0.749 1.227 -0.478 0.000 3.599 0.028 H113 #22 H102 #18 2.185 0.430 0.744 -0.314 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIYPOQ : (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT 9909908401 MOL halgren O E = -48.1859 G = 8.61E-07 MMFF94S New Structure Name/Conformational Index: DIYPOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3 N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40 C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7 C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6 C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36 H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5 H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5 H172 #33 5 H173 #34 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+ H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC H172 #33 HC H173 #34 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899 N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869 C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570 C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680 C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450 H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000 H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000 N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000 C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000 H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -48.18582 Bond Stretching 6.05657 Angle Bending 13.17319 Out-of-Plane Bending 0.02421 Stretch-Bend 1.53400 Bond Torsion Rotatable Bonds 4.12310 Ring Bonds 0.46743 Total Torsion 4.59053 Nonbonded vdW Repulsion 56.66385 vdW Attraction -32.90829 Net vdW 23.75556 Electrostatic -97.31989 RMS gradient = 3.36E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 56 57 0 1.356 1.383 -0.027 0.222 4.137 N1 #1 C10 #10 56 2 0 1.366 1.365 0.001 0.001 6.246 N1 #1 H1 #18 56 36 0 1.017 1.017 0.000 0.000 6.490 C2 #2 N3 #3 57 56 0 1.331 1.383 -0.052 0.877 4.137 C2 #2 N11 #11 57 56 0 1.335 1.383 -0.048 0.744 4.137 N3 #3 C4 #4 56 3 0 1.400 1.421 -0.021 0.156 4.907 N3 #3 H3 #19 56 36 0 1.013 1.017 -0.004 0.007 6.490 C4 #4 C9 #9 3 2 1 1.482 1.468 0.014 0.059 4.565 C4 #4 O12 #12 3 7 0 1.217 1.222 -0.005 0.022 12.950 N5 #5 C6 #6 34 1 0 1.550 1.480 0.070 1.196 3.844 N5 #5 C9 #9 34 2 0 1.442 1.407 0.035 0.430 5.207 N5 #5 H51 #20 34 36 0 1.039 1.028 0.011 0.050 6.163 N5 #5 H52 #21 34 36 0 1.034 1.028 0.006 0.014 6.163 C6 #6 C7 #7 1 1 0 1.563 1.508 0.055 0.839 4.258 C6 #6 C13 #13 1 1 0 1.550 1.508 0.042 0.486 4.258 C6 #6 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 N8 #8 1 40 0 1.469 1.446 0.023 0.184 4.922 C7 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #7 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 N8 #8 C10 #10 40 2 0 1.361 1.370 -0.009 0.033 6.110 N8 #8 H8 #25 40 28 0 1.018 1.018 0.000 0.000 6.576 C9 #9 C10 #10 2 2 0 1.346 1.333 0.013 0.105 9.505 N11 #11 H111 #26 56 36 0 1.016 1.017 -0.001 0.000 6.490 N11 #11 H112 #27 56 36 0 1.016 1.017 -0.001 0.001 6.490 C13 #13 O14 #14 1 6 0 1.439 1.418 0.021 0.147 5.047 C13 #13 C15 #15 1 1 0 1.540 1.508 0.032 0.286 4.258 C13 #13 H13 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 O14 #14 H14 #29 6 21 0 0.982 0.972 0.010 0.051 7.794 C15 #15 O16 #16 1 6 0 1.423 1.418 0.005 0.008 5.047 C15 #15 C17 #17 1 1 0 1.524 1.508 0.016 0.078 4.258 C15 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 O16 #16 H16 #31 6 21 0 0.980 0.972 0.008 0.036 7.794 C17 #17 H171 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 C17 #17 H172 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H173 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 6.0566 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C10 57 56 2 0 124.180 118.607 5.573 0.673 1.029 C2 N1 #1 H1 57 56 36 0 116.008 120.649 -4.641 0.315 0.646 C10 N1 #1 H1 2 56 36 0 119.812 124.037 -4.225 0.235 0.582 N1 C2 #2 N3 56 57 56 0 118.868 120.010 -1.142 0.039 1.342 N1 C2 #2 N11 56 57 56 0 120.533 120.010 0.523 0.008 1.342 N3 C2 #2 N11 56 57 56 0 120.599 120.010 0.589 0.010 1.342 C2 N3 #3 C4 57 56 3 0 123.112 126.567 -3.455 0.237 0.885 C2 N3 #3 H3 57 56 36 0 120.456 120.649 -0.193 0.001 0.646 C4 N3 #3 H3 3 56 36 0 116.431 121.521 -5.090 0.344 0.585 N3 C4 #4 C9 56 3 2 1 114.811 108.909 5.902 0.843 1.151 N3 C4 #4 O12 56 3 7 0 122.817 123.854 -1.037 0.028 1.175 C9 C4 #4 O12 2 3 7 1 122.369 122.623 -0.254 0.001 0.936 C6 N5 #5 C9 1 34 2 0 113.589 109.212 4.377 0.470 1.154 C6 N5 #5 H51 1 34 36 0 104.775 111.206 -6.431 0.546 0.576 C6 N5 #5 H52 1 34 36 0 110.140 111.206 -1.066 0.014 0.576 C9 N5 #5 H51 2 34 36 0 112.160 112.000 0.160 0.000 0.694 C9 N5 #5 H52 2 34 36 0 111.544 112.000 -0.456 0.003 0.694 H51 N5 #5 H52 36 34 36 0 104.019 107.787 -3.768 0.185 0.578 N5 C6 #6 C7 34 1 1 0 109.037 106.493 2.544 0.164 1.179 N5 C6 #6 C13 34 1 1 0 105.265 106.493 -1.228 0.039 1.179 N5 C6 #6 H6 34 1 5 0 106.220 106.224 -0.004 0.000 0.872 C7 C6 #6 C13 1 1 1 0 113.402 109.608 3.794 0.261 0.851 C7 C6 #6 H6 1 1 5 0 110.691 110.549 0.142 0.000 0.636 C13 C6 #6 H6 1 1 5 0 111.793 110.549 1.244 0.021 0.636 C6 C7 #7 N8 1 1 40 0 111.077 108.678 2.399 0.140 1.130 C6 C7 #7 H71 1 1 5 0 110.346 110.549 -0.203 0.001 0.636 C6 C7 #7 H72 1 1 5 0 110.660 110.549 0.111 0.000 0.636 N8 C7 #7 H71 40 1 5 0 108.079 109.870 -1.791 0.051 0.719 N8 C7 #7 H72 40 1 5 0 108.793 109.870 -1.077 0.018 0.719 H71 C7 #7 H72 5 1 5 0 107.782 108.836 -1.054 0.013 0.516 C7 N8 #8 C10 1 40 2 0 122.038 118.873 3.165 0.214 0.998 C7 N8 #8 H8 1 40 28 0 117.018 112.374 4.644 0.315 0.689 C10 N8 #8 H8 2 40 28 0 120.840 111.053 9.787 1.500 0.767 C4 C9 #9 N5 3 2 34 1 118.302 111.723 6.579 0.995 1.099 C4 C9 #9 C10 3 2 2 1 121.109 111.297 9.812 1.071 0.545 N5 C9 #9 C10 34 2 2 0 120.581 116.151 4.430 0.444 1.066 N1 C10 #10 N8 56 2 40 0 118.732 120.987 -2.255 0.121 1.072 N1 C10 #10 C9 56 2 2 0 117.916 108.879 9.037 2.070 1.234 N8 C10 #10 C9 40 2 2 0 123.343 126.830 -3.487 0.211 0.773 C2 N11 #11 H111 57 56 36 0 122.218 120.649 1.569 0.034 0.646 C2 N11 #11 H112 57 56 36 0 122.724 120.649 2.075 0.060 0.646 H111 N11 #11 H112 36 56 36 0 115.058 117.534 -2.476 0.062 0.450 C6 C13 #13 O14 1 1 6 0 106.499 108.133 -1.634 0.059 0.992 C6 C13 #13 C15 1 1 1 0 113.247 109.608 3.639 0.241 0.851 C6 C13 #13 H13 1 1 5 0 107.424 110.549 -3.125 0.139 0.636 O14 C13 #13 C15 6 1 1 0 112.890 108.133 4.757 0.476 0.992 O14 C13 #13 H13 6 1 5 0 106.816 108.577 -1.761 0.054 0.781 C15 C13 #13 H13 1 1 5 0 109.616 110.549 -0.933 0.012 0.636 C13 O14 #14 H14 1 6 21 0 108.244 106.503 1.741 0.052 0.793 C13 C15 #15 O16 1 1 6 0 107.605 108.133 -0.528 0.006 0.992 C13 C15 #15 C17 1 1 1 0 112.084 109.608 2.476 0.112 0.851 C13 C15 #15 H15 1 1 5 0 110.274 110.549 -0.275 0.001 0.636 O16 C15 #15 C17 6 1 1 0 109.846 108.133 1.713 0.063 0.992 O16 C15 #15 H15 6 1 5 0 108.439 108.577 -0.138 0.000 0.781 C17 C15 #15 H15 1 1 5 0 108.530 110.549 -2.019 0.058 0.636 C15 O16 #16 H16 1 6 21 0 108.272 106.503 1.769 0.054 0.793 C15 C17 #17 H171 1 1 5 0 110.924 110.549 0.375 0.002 0.636 C15 C17 #17 H172 1 1 5 0 111.748 110.549 1.199 0.020 0.636 C15 C17 #17 H173 1 1 5 0 110.376 110.549 -0.173 0.000 0.636 H171 C17 #17 H172 5 1 5 0 108.799 108.836 -0.037 0.000 0.516 H171 C17 #17 H173 5 1 5 0 106.555 108.836 -2.281 0.060 0.516 H172 C17 #17 H173 5 1 5 0 108.261 108.836 -0.575 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 13.1732 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C10 57 56 2 0 124.180 5.573 -0.027 -0.112 0.300 C10 N1 #1 C2 2 56 57 0 124.180 5.573 0.001 0.005 0.300 C2 N1 #1 H1 57 56 36 0 116.008 -4.641 -0.027 0.021 0.068 H1 N1 #1 C2 36 56 57 0 116.008 -4.641 0.000 0.000 0.108 C10 N1 #1 H1 2 56 36 0 119.812 -4.225 0.001 -0.004 0.300 H1 N1 #1 C10 36 56 2 0 119.812 -4.225 0.000 0.000 0.100 N1 C2 #2 N3 56 57 56 0 118.868 -1.142 -0.027 0.033 0.431 N3 C2 #2 N1 56 57 56 0 118.868 -1.142 -0.052 0.064 0.431 N1 C2 #2 N11 56 57 56 0 120.533 0.523 -0.027 -0.015 0.431 N11 C2 #2 N1 56 57 56 0 120.533 0.523 -0.048 -0.027 0.431 N3 C2 #2 N11 56 57 56 0 120.599 0.589 -0.052 -0.033 0.431 N11 C2 #2 N3 56 57 56 0 120.599 0.589 -0.048 -0.030 0.431 C2 N3 #3 C4 57 56 3 0 123.112 -3.455 -0.052 0.134 0.300 C4 N3 #3 C2 3 56 57 0 123.112 -3.455 -0.021 0.054 0.300 C2 N3 #3 H3 57 56 36 0 120.456 -0.193 -0.052 0.002 0.068 H3 N3 #3 C2 36 56 57 0 120.456 -0.193 -0.004 0.000 0.108 C4 N3 #3 H3 3 56 36 0 116.431 -5.090 -0.021 0.079 0.300 H3 N3 #3 C4 36 56 3 0 116.431 -5.090 -0.004 0.005 0.100 N3 C4 #4 C9 56 3 2 1 114.811 5.902 -0.021 -0.092 0.300 C9 C4 #4 N3 2 3 56 1 114.811 5.902 0.014 0.061 0.300 N3 C4 #4 O12 56 3 7 0 122.817 -1.037 -0.021 0.016 0.300 O12 C4 #4 N3 7 3 56 0 122.817 -1.037 -0.005 0.004 0.300 C9 C4 #4 O12 2 3 7 1 122.369 -0.254 0.014 -0.002 0.214 O12 C4 #4 C9 7 3 2 1 122.369 -0.254 -0.005 0.002 0.794 C6 N5 #5 C9 1 34 2 0 113.589 4.377 0.070 0.232 0.300 C9 N5 #5 C6 2 34 1 0 113.589 4.377 0.035 0.116 0.300 C6 N5 #5 H51 1 34 36 0 104.775 -6.431 0.070 -0.182 0.160 H51 N5 #5 C6 36 34 1 0 104.775 -6.431 0.011 0.002 -0.009 C6 N5 #5 H52 1 34 36 0 110.140 -1.066 0.070 -0.030 0.160 H52 N5 #5 C6 36 34 1 0 110.140 -1.066 0.006 0.000 -0.009 C9 N5 #5 H51 2 34 36 0 112.160 0.160 0.035 0.004 0.300 H51 N5 #5 C9 36 34 2 0 112.160 0.160 0.011 0.000 0.100 C9 N5 #5 H52 2 34 36 0 111.544 -0.456 0.035 -0.012 0.300 H52 N5 #5 C9 36 34 2 0 111.544 -0.456 0.006 -0.001 0.100 H51 N5 #5 H52 36 34 36 0 104.019 -3.768 0.011 -0.009 0.087 H52 N5 #5 H51 36 34 36 0 104.019 -3.768 0.006 -0.005 0.087 N5 C6 #6 C7 34 1 1 0 109.037 2.544 0.070 0.196 0.436 C7 C6 #6 N5 1 1 34 0 109.037 2.544 0.055 0.083 0.236 N5 C6 #6 C13 34 1 1 0 105.265 -1.228 0.070 -0.095 0.436 C13 C6 #6 N5 1 1 34 0 105.265 -1.228 0.042 -0.030 0.236 N5 C6 #6 H6 34 1 5 0 106.220 -0.004 0.070 0.000 0.342 H6 C6 #6 N5 5 1 34 0 106.220 -0.004 0.004 0.000 -0.003 C7 C6 #6 C13 1 1 1 0 113.402 3.794 0.055 0.109 0.206 C13 C6 #6 C7 1 1 1 0 113.402 3.794 0.042 0.082 0.206 C7 C6 #6 H6 1 1 5 0 110.691 0.142 0.055 0.004 0.227 H6 C6 #6 C7 5 1 1 0 110.691 0.142 0.004 0.000 0.070 C13 C6 #6 H6 1 1 5 0 111.793 1.244 0.042 0.029 0.227 H6 C6 #6 C13 5 1 1 0 111.793 1.244 0.004 0.001 0.070 C6 C7 #7 N8 1 1 40 0 111.077 2.399 0.055 0.100 0.300 N8 C7 #7 C6 40 1 1 0 111.077 2.399 0.023 0.042 0.300 C6 C7 #7 H71 1 1 5 0 110.346 -0.203 0.055 -0.006 0.227 H71 C7 #7 C6 5 1 1 0 110.346 -0.203 0.003 0.000 0.070 C6 C7 #7 H72 1 1 5 0 110.660 0.111 0.055 0.004 0.227 H72 C7 #7 C6 5 1 1 0 110.660 0.111 0.001 0.000 0.070 N8 C7 #7 H71 40 1 5 0 108.079 -1.791 0.023 -0.035 0.335 H71 C7 #7 N8 5 1 40 0 108.079 -1.791 0.003 0.000 0.023 N8 C7 #7 H72 40 1 5 0 108.793 -1.077 0.023 -0.021 0.335 H72 C7 #7 N8 5 1 40 0 108.793 -1.077 0.001 0.000 0.023 H71 C7 #7 H72 5 1 5 0 107.782 -1.054 0.003 -0.001 0.115 H72 C7 #7 H71 5 1 5 0 107.782 -1.054 0.001 0.000 0.115 C7 N8 #8 C10 1 40 2 0 122.038 3.165 0.023 0.056 0.300 C10 N8 #8 C7 2 40 1 0 122.038 3.165 -0.009 -0.021 0.300 C7 N8 #8 H8 1 40 28 0 117.018 4.644 0.023 0.065 0.238 H8 N8 #8 C7 28 40 1 0 117.018 4.644 0.000 0.000 0.091 C10 N8 #8 H8 2 40 28 0 120.840 9.787 -0.009 -0.072 0.342 H8 N8 #8 C10 28 40 2 0 120.840 9.787 0.000 0.001 0.156 C4 C9 #9 N5 3 2 34 1 118.302 6.579 0.014 0.068 0.300 N5 C9 #9 C4 34 2 3 1 118.302 6.579 0.035 0.174 0.300 C4 C9 #9 C10 3 2 2 2 121.109 9.812 0.014 0.038 0.112 C10 C9 #9 C4 2 2 3 2 121.109 9.812 0.013 0.048 0.155 N5 C9 #9 C10 34 2 2 0 120.581 4.430 0.035 0.117 0.300 C10 C9 #9 N5 2 2 34 0 120.581 4.430 0.013 0.042 0.300 N1 C10 #10 N8 56 2 40 0 118.732 -2.255 0.001 -0.002 0.300 N8 C10 #10 N1 40 2 56 0 118.732 -2.255 -0.009 0.015 0.300 N1 C10 #10 C9 56 2 2 0 117.916 9.037 0.001 0.009 0.300 C9 C10 #10 N1 2 2 56 0 117.916 9.037 0.013 0.085 0.300 N8 C10 #10 C9 40 2 2 0 123.343 -3.487 -0.009 0.029 0.390 C9 C10 #10 N8 2 2 40 0 123.343 -3.487 0.013 -0.032 0.289 C2 N11 #11 H111 57 56 36 0 122.218 1.569 -0.048 -0.013 0.068 H111 N11 #11 C2 36 56 57 0 122.218 1.569 -0.001 0.000 0.108 C2 N11 #11 H112 57 56 36 0 122.724 2.075 -0.048 -0.017 0.068 H112 N11 #11 C2 36 56 57 0 122.724 2.075 -0.001 -0.001 0.108 H111 N11 #11 H112 36 56 36 0 115.058 -2.476 -0.001 0.000 0.101 H112 N11 #11 H111 36 56 36 0 115.058 -2.476 -0.001 0.001 0.101 C6 C13 #13 O14 1 1 6 0 106.499 -1.634 0.042 -0.029 0.173 O14 C13 #13 C6 6 1 1 0 106.499 -1.634 0.021 -0.035 0.417 C6 C13 #13 C15 1 1 1 0 113.247 3.639 0.042 0.078 0.206 C15 C13 #13 C6 1 1 1 0 113.247 3.639 0.032 0.059 0.206 C6 C13 #13 H13 1 1 5 0 107.424 -3.125 0.042 -0.074 0.227 H13 C13 #13 C6 5 1 1 0 107.424 -3.125 0.005 -0.003 0.070 O14 C13 #13 C15 6 1 1 0 112.890 4.757 0.021 0.102 0.417 C15 C13 #13 O14 1 1 6 0 112.890 4.757 0.032 0.065 0.173 O14 C13 #13 H13 6 1 5 0 106.816 -1.761 0.021 -0.040 0.436 H13 C13 #13 O14 5 1 6 0 106.816 -1.761 0.005 0.000 0.013 C15 C13 #13 H13 1 1 5 0 109.616 -0.933 0.032 -0.017 0.227 H13 C13 #13 C15 5 1 1 0 109.616 -0.933 0.005 -0.001 0.070 C13 O14 #14 H14 1 6 21 0 108.244 1.741 0.021 0.023 0.256 H14 O14 #14 C13 21 6 1 0 108.244 1.741 0.010 0.006 0.143 C13 C15 #15 O16 1 1 6 0 107.605 -0.528 0.032 -0.007 0.173 O16 C15 #15 C13 6 1 1 0 107.605 -0.528 0.005 -0.003 0.417 C13 C15 #15 C17 1 1 1 0 112.084 2.476 0.032 0.040 0.206 C17 C15 #15 C13 1 1 1 0 112.084 2.476 0.016 0.021 0.206 C13 C15 #15 H15 1 1 5 0 110.274 -0.275 0.032 -0.005 0.227 H15 C15 #15 C13 5 1 1 0 110.274 -0.275 0.003 0.000 0.070 O16 C15 #15 C17 6 1 1 0 109.846 1.713 0.005 0.009 0.417 C17 C15 #15 O16 1 1 6 0 109.846 1.713 0.016 0.012 0.173 O16 C15 #15 H15 6 1 5 0 108.439 -0.138 0.005 -0.001 0.436 H15 C15 #15 O16 5 1 6 0 108.439 -0.138 0.003 0.000 0.013 C17 C15 #15 H15 1 1 5 0 108.530 -2.019 0.016 -0.019 0.227 H15 C15 #15 C17 5 1 1 0 108.530 -2.019 0.003 -0.001 0.070 C15 O16 #16 H16 1 6 21 0 108.272 1.769 0.005 0.006 0.256 H16 O16 #16 C15 21 6 1 0 108.272 1.769 0.008 0.005 0.143 C15 C17 #17 H171 1 1 5 0 110.924 0.375 0.016 0.003 0.227 H171 C17 #17 C15 5 1 1 0 110.924 0.375 0.003 0.000 0.070 C15 C17 #17 H172 1 1 5 0 111.748 1.199 0.016 0.011 0.227 H172 C17 #17 C15 5 1 1 0 111.748 1.199 0.000 0.000 0.070 C15 C17 #17 H173 1 1 5 0 110.376 -0.173 0.016 -0.002 0.227 H173 C17 #17 C15 5 1 1 0 110.376 -0.173 0.002 0.000 0.070 H171 C17 #17 H172 5 1 5 0 108.799 -0.037 0.003 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.799 -0.037 0.000 0.000 0.115 H171 C17 #17 H173 5 1 5 0 106.555 -2.281 0.003 -0.002 0.115 H173 C17 #17 H171 5 1 5 0 106.555 -2.281 0.002 -0.002 0.115 H172 C17 #17 H173 5 1 5 0 108.261 -0.575 0.000 0.000 0.115 H173 C17 #17 H172 5 1 5 0 108.261 -0.575 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5340 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C10 H1 #18 57 56 2 36 0.000 0.000 0.020 C2 N1 H1 C10 #10 57 56 36 2 0.000 0.000 0.020 C10 N1 H1 C2 #2 2 56 36 57 0.000 0.000 0.020 N1 C2 N3 N11 #11 56 57 56 56 -0.100 0.000 0.158 N1 C2 N11 N3 #3 56 57 56 56 0.102 0.000 0.158 N3 C2 N11 N1 #1 56 57 56 56 -0.102 0.000 0.158 C2 N3 C4 H3 #19 57 56 3 36 -0.308 0.000 0.020 C2 N3 H3 C4 #4 57 56 36 3 0.299 0.000 0.020 C4 N3 H3 C2 #2 3 56 36 57 -0.288 0.000 0.020 N3 C4 C9 O12 #12 56 3 2 7 -0.391 0.000 0.116 N3 C4 O12 C9 #9 56 3 7 2 0.423 0.000 0.116 C9 C4 O12 N3 #3 2 3 7 56 -0.421 0.000 0.116 C7 N8 C10 H8 #25 1 40 2 28 3.282 0.007 0.030 C7 N8 H8 C10 #10 1 40 28 2 -3.123 0.006 0.030 C10 N8 H8 C7 #7 2 40 28 1 3.241 0.007 0.030 C4 C9 N5 C10 #10 3 2 34 2 -0.888 0.000 0.020 C4 C9 C10 N5 #5 3 2 2 34 0.913 0.000 0.020 N5 C9 C10 C4 #4 34 2 2 3 -0.908 0.000 0.020 N1 C10 N8 C9 #9 56 2 40 2 -0.941 0.000 0.020 N1 C10 C9 N8 #8 56 2 2 40 0.933 0.000 0.020 N8 C10 C9 N1 #1 40 2 2 56 -0.987 0.000 0.020 C2 N11 H111 H112 #27 57 56 36 36 0.099 0.000 0.020 C2 N11 H112 H111 #26 57 56 36 36 -0.099 0.000 0.020 H111 N11 H112 C2 #2 36 56 36 57 0.092 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0242 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 56 57 56 3 0 -0.006 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 H3 56 57 56 36 0 179.636 0.000 0.000 4.688 0.107 N1 C2 #2 N11 #11 H111 56 57 56 36 0 -179.992 0.000 0.000 4.688 0.107 N1 C2 #2 N11 #11 H112 56 57 56 36 0 0.126 0.107 0.000 4.688 0.107 N1 C10 #10 N8 #8 C7 56 2 40 1 0 -179.681 0.000 0.000 3.700 0.000 N1 C10 #10 N8 #8 H8 56 2 40 28 0 -3.505 0.014 0.000 3.700 0.000 N1 C10 #10 C9 #9 C4 56 2 2 3 0 -0.276 0.000 0.000 12.000 0.000 N1 C10 #10 C9 #9 N5 56 2 2 34 0 178.663 0.007 0.000 12.000 0.000 C2 N1 #1 C10 #10 N8 57 56 2 40 0 -179.241 0.001 0.000 4.800 0.000 C2 N1 #1 C10 #10 C9 57 56 2 2 0 -0.306 0.000 0.000 4.800 0.000 C2 N3 #3 C4 #4 C9 57 56 3 2 2 -0.515 0.000 0.000 4.800 0.000 C2 N3 #3 C4 #4 O12 57 56 3 7 0 179.019 0.001 0.000 4.800 0.000 N3 C2 #2 N1 #1 C10 56 57 56 2 0 0.462 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 56 57 56 36 0 -179.490 0.000 0.000 4.688 0.107 N3 C2 #2 N11 #11 H111 56 57 56 36 0 -0.110 0.107 0.000 4.688 0.107 N3 C2 #2 N11 #11 H112 56 57 56 36 0 -179.992 0.000 0.000 4.688 0.107 N3 C4 #4 C9 #9 N5 56 3 2 34 1 -178.304 0.002 0.000 2.500 0.000 N3 C4 #4 C9 #9 C10 56 3 2 2 1 0.660 0.000 0.000 2.500 0.000 C4 N3 #3 C2 #2 N11 3 56 57 56 0 -179.890 0.000 0.000 6.000 0.000 C4 C9 #9 N5 #5 C6 3 2 34 1 2 -153.337 0.000 0.000 0.000 0.000 C4 C9 #9 N5 #5 H51 3 2 34 36 2 88.088 0.000 0.000 0.000 0.000 C4 C9 #9 N5 #5 H52 3 2 34 36 2 -28.144 0.000 0.000 0.000 0.000 C4 C9 #9 C10 #10 N8 3 2 2 40 0 178.606 0.007 0.000 12.000 0.000 N5 C6 #6 C7 #7 N8 34 1 1 40 0 46.503 0.036 0.000 0.000 0.300 N5 C6 #6 C7 #7 H71 34 1 1 5 0 -73.341 -0.009 0.692 -0.530 0.278 N5 C6 #6 C7 #7 H72 34 1 1 5 0 167.454 0.012 0.692 -0.530 0.278 N5 C6 #6 C13 #13 O14 34 1 1 6 0 44.573 0.046 0.000 0.000 0.300 N5 C6 #6 C13 #13 C15 34 1 1 1 0 169.236 0.059 -0.647 0.550 0.590 N5 C6 #6 C13 #13 H13 34 1 1 5 0 -69.581 0.018 0.692 -0.530 0.278 N5 C9 #9 C4 #4 O12 34 2 3 7 1 2.160 0.004 0.000 2.500 0.000 N5 C9 #9 C10 #10 N8 34 2 2 40 0 -2.454 0.022 0.000 12.000 0.000 C6 N5 #5 C9 #9 C10 1 34 2 2 0 27.694 0.000 0.000 0.000 0.000 C6 C7 #7 N8 #8 C10 1 1 40 2 0 -25.050 0.157 0.000 0.000 0.250 C6 C7 #7 N8 #8 H8 1 1 40 28 0 158.635 0.070 0.000 0.000 0.250 C6 C13 #13 O14 #14 H14 1 1 6 21 0 178.252 0.001 0.000 0.270 0.237 C6 C13 #13 C15 #15 O16 1 1 1 6 0 43.544 0.324 -0.688 1.757 0.477 C6 C13 #13 C15 #15 C17 1 1 1 1 0 164.416 0.103 0.103 0.681 0.332 C6 C13 #13 C15 #15 H15 1 1 1 5 0 -74.554 -0.144 0.639 -0.630 0.264 C7 C6 #6 N5 #5 C9 1 1 34 2 0 -48.776 0.021 0.000 0.000 0.250 C7 C6 #6 N5 #5 H51 1 1 34 36 0 73.964 0.024 0.000 0.000 0.187 C7 C6 #6 N5 #5 H52 1 1 34 36 0 -174.717 0.004 0.000 0.000 0.187 C7 C6 #6 C13 #13 O14 1 1 1 6 0 -74.540 1.262 -0.688 1.757 0.477 C7 C6 #6 C13 #13 C15 1 1 1 1 0 50.124 0.507 0.103 0.681 0.332 C7 C6 #6 C13 #13 H13 1 1 1 5 0 171.306 0.003 0.639 -0.630 0.264 C7 N8 #8 C10 #10 C9 1 40 2 2 0 1.445 0.002 0.000 3.700 0.000 N8 C7 #7 C6 #6 C13 40 1 1 1 0 163.427 0.053 0.000 0.000 0.300 N8 C7 #7 C6 #6 H6 40 1 1 5 0 -69.996 0.020 0.000 0.000 0.300 N8 C10 #10 N1 #1 H1 40 2 56 36 0 0.709 0.001 0.000 4.800 0.000 C9 C4 #4 N3 #3 H3 2 3 56 36 2 179.829 0.000 0.000 4.800 0.000 C9 N5 #5 C6 #6 C13 2 34 1 1 0 -170.762 0.014 0.000 0.000 0.250 C9 N5 #5 C6 #6 H6 2 34 1 5 0 70.541 0.019 0.000 0.000 0.250 C9 C10 #10 N1 #1 H1 2 2 56 36 0 179.644 0.000 0.000 4.800 0.000 C9 C10 #10 N8 #8 H8 2 2 40 28 0 177.621 0.004 0.000 3.305 -0.530 C10 N1 #1 C2 #2 N11 2 56 57 56 0 -179.654 0.000 0.000 6.000 0.000 C10 N8 #8 C7 #7 H71 2 40 1 5 0 96.134 0.164 0.000 0.000 0.250 C10 N8 #8 C7 #7 H72 2 40 1 5 0 -147.094 0.144 0.000 0.000 0.250 C10 C9 #9 C4 #4 O12 2 2 3 7 1 -178.877 0.001 0.362 1.978 0.000 C10 C9 #9 N5 #5 H51 2 2 34 36 0 -90.881 0.000 0.000 0.000 0.000 C10 C9 #9 N5 #5 H52 2 2 34 36 0 152.887 0.000 0.000 0.000 0.000 N11 C2 #2 N1 #1 H1 56 57 56 36 0 0.394 0.107 0.000 4.688 0.107 N11 C2 #2 N3 #3 H3 56 57 56 36 0 -0.248 0.107 0.000 4.688 0.107 O12 C4 #4 N3 #3 H3 7 3 56 36 0 -0.637 0.001 0.000 4.800 0.000 C13 C6 #6 N5 #5 H51 1 1 34 36 0 -48.021 0.018 0.000 0.000 0.187 C13 C6 #6 N5 #5 H52 1 1 34 36 0 63.298 0.001 0.000 0.000 0.187 C13 C6 #6 C7 #7 H71 1 1 1 5 0 43.584 0.297 0.639 -0.630 0.264 C13 C6 #6 C7 #7 H72 1 1 1 5 0 -75.622 -0.151 0.639 -0.630 0.264 C13 C15 #15 O16 #16 H16 1 1 6 21 0 167.763 0.036 0.000 0.270 0.237 C13 C15 #15 C17 #17 H171 1 1 1 5 0 -60.652 -0.003 0.639 -0.630 0.264 C13 C15 #15 C17 #17 H172 1 1 1 5 0 60.946 -0.007 0.639 -0.630 0.264 C13 C15 #15 C17 #17 H173 1 1 1 5 0 -178.520 0.000 0.639 -0.630 0.264 O14 C13 #13 C6 #6 H6 6 1 1 5 0 159.467 0.184 -0.654 1.072 0.279 O14 C13 #13 C15 #15 O16 6 1 1 6 0 164.667 0.252 0.408 1.397 0.961 O14 C13 #13 C15 #15 C17 6 1 1 1 0 -74.461 1.260 -0.688 1.757 0.477 O14 C13 #13 C15 #15 H15 6 1 1 5 0 46.570 0.047 -0.654 1.072 0.279 C15 C13 #13 C6 #6 H6 1 1 1 5 0 -75.869 -0.152 0.639 -0.630 0.264 C15 C13 #13 O14 #14 H14 1 1 6 21 0 53.370 0.181 0.000 0.270 0.237 O16 C15 #15 C13 #13 H13 6 1 1 5 0 -76.395 0.657 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H171 6 1 1 5 0 58.916 0.291 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H172 6 1 1 5 0 -179.486 0.000 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H173 6 1 1 5 0 -58.952 0.291 -0.654 1.072 0.279 C17 C15 #15 C13 #13 H13 1 1 1 5 0 44.477 0.279 0.639 -0.630 0.264 C17 C15 #15 O16 #16 H16 1 1 6 21 0 45.495 0.170 0.000 0.270 0.237 H51 N5 #5 C6 #6 H6 36 34 1 5 0 -166.719 0.030 0.000 0.000 0.259 H52 N5 #5 C6 #6 H6 36 34 1 5 0 -55.399 0.004 0.000 0.000 0.259 H6 C6 #6 C7 #7 H71 5 1 1 5 0 170.160 -0.018 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H72 5 1 1 5 0 50.955 -0.587 0.284 -1.386 0.314 H6 C6 #6 C13 #13 H13 5 1 1 5 0 45.313 -0.415 0.284 -1.386 0.314 H71 C7 #7 N8 #8 H8 5 1 40 28 0 -80.181 -0.102 0.000 -0.105 0.000 H72 C7 #7 N8 #8 H8 5 1 40 28 0 36.591 -0.037 0.000 -0.105 0.000 H13 C13 #13 O14 #14 H14 5 1 6 21 0 -67.180 0.191 0.596 -0.276 0.346 H13 C13 #13 C15 #15 H15 5 1 1 5 0 165.507 -0.039 0.284 -1.386 0.314 H15 C15 #15 O16 #16 H16 5 1 6 21 0 -72.961 0.171 0.596 -0.276 0.346 H15 C15 #15 C17 #17 H171 5 1 1 5 0 177.316 -0.001 0.284 -1.386 0.314 H15 C15 #15 C17 #17 H172 5 1 1 5 0 -61.085 -0.851 0.284 -1.386 0.314 H15 C15 #15 C17 #17 H173 5 1 1 5 0 59.449 -0.814 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.5905 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.441 23.756 56.664 -32.908 -97.320 4.123 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.751 1.877 3.055 -1.178 -65.483 3.846 0.068 N5 #5 N1 #1 3.659 -0.068 0.112 -0.179 41.775 3.791 0.071 N5 #5 C2 #2 4.201 -0.059 0.026 -0.084 -71.154 3.890 0.070 N5 #5 N3 #3 3.746 -0.071 0.083 -0.154 42.808 3.791 0.071 C6 #6 N1 #1 4.172 -0.055 0.022 -0.076 -32.427 3.819 0.068 C6 #6 C4 #4 3.831 -0.065 0.103 -0.168 29.003 3.961 0.068 C7 #7 N1 #1 3.715 -0.066 0.097 -0.163 -20.015 3.819 0.068 C7 #7 C4 #4 4.365 -0.052 0.019 -0.072 24.948 3.961 0.068 N8 #8 C2 #2 3.620 -0.051 0.173 -0.223 -70.768 3.890 0.070 N8 #8 N3 #3 4.125 -0.058 0.024 -0.082 59.422 3.791 0.071 N8 #8 C4 #4 3.737 -0.061 0.135 -0.196 -51.365 3.938 0.070 N8 #8 N5 #5 2.830 1.647 2.777 -1.130 57.047 3.890 0.072 C9 #9 C2 #2 2.759 3.142 4.724 -1.582 39.408 4.055 0.066 C9 #9 C7 #7 2.883 2.092 3.336 -1.244 11.609 4.075 0.067 C10 #10 N3 #3 2.767 2.413 3.745 -1.332 -30.629 3.975 0.064 C10 #10 C6 #6 2.827 2.589 3.998 -1.409 17.547 4.075 0.067 N11 #11 C4 #4 3.619 -0.056 0.145 -0.201 -58.956 3.846 0.068 N11 #11 C9 #9 4.094 -0.062 0.044 -0.106 -28.694 3.975 0.064 N11 #11 C10 #10 3.613 -0.027 0.212 -0.239 -26.487 3.975 0.064 O12 #12 N1 #1 3.968 -0.056 0.020 -0.076 38.609 3.592 0.073 O12 #12 C2 #2 3.513 -0.057 0.138 -0.195 -47.812 3.717 0.067 O12 #12 N5 #5 2.828 0.899 1.721 -0.822 37.443 3.717 0.070 O12 #12 C6 #6 4.275 -0.044 0.012 -0.056 -22.011 3.747 0.067 O12 #12 C10 #10 3.571 -0.029 0.193 -0.222 -15.799 3.916 0.061 C13 #13 N8 #8 3.869 -0.070 0.081 -0.151 -15.466 3.914 0.070 C13 #13 C9 #9 3.783 -0.047 0.170 -0.216 6.739 4.075 0.067 C13 #13 C10 #10 4.277 -0.061 0.036 -0.097 8.660 4.075 0.067 O14 #14 N5 #5 2.608 2.640 4.106 -1.465 48.367 3.742 0.071 O14 #14 C7 #7 3.091 0.256 0.749 -0.494 -19.899 3.771 0.068 O14 #14 N8 #8 4.231 -0.049 0.014 -0.064 45.844 3.742 0.071 O14 #14 C9 #9 3.919 -0.063 0.066 -0.129 -21.071 3.936 0.063 O14 #14 C10 #10 4.509 -0.041 0.011 -0.051 -19.959 3.936 0.063 C15 #15 N5 #5 3.870 -0.070 0.081 -0.150 -13.502 3.914 0.070 C15 #15 C7 #7 3.029 0.746 1.489 -0.743 8.360 3.938 0.068 C15 #15 N8 #8 4.473 -0.046 0.012 -0.058 -17.865 3.914 0.070 O16 #16 N5 #5 4.275 -0.047 0.012 -0.059 39.624 3.742 0.071 O16 #16 C6 #6 2.780 1.314 2.290 -0.975 -30.096 3.771 0.068 O16 #16 C7 #7 3.155 0.162 0.595 -0.433 -26.001 3.771 0.068 O16 #16 O14 #14 3.669 -0.073 0.051 -0.125 30.967 3.558 0.076 C17 #17 C6 #6 3.914 -0.068 0.073 -0.141 0.000 3.938 0.068 C17 #17 C7 #7 4.530 -0.043 0.011 -0.054 0.000 3.938 0.068 C17 #17 O14 #14 3.145 0.176 0.618 -0.442 0.000 3.771 0.068 H1 #18 N3 #3 3.210 -0.035 0.028 -0.063 -29.554 3.146 0.036 H1 #18 N8 #8 2.545 -0.017 0.023 -0.040 -37.529 2.602 0.017 H1 #18 C9 #9 3.248 -0.028 0.057 -0.085 12.588 3.403 0.031 H1 #18 N11 #11 2.492 0.253 0.580 -0.327 -42.621 3.146 0.036 H3 #19 N1 #1 3.240 -0.035 0.025 -0.059 -27.921 3.146 0.036 H3 #19 C9 #9 3.345 -0.031 0.039 -0.070 12.227 3.403 0.031 H3 #19 N11 #11 2.540 0.182 0.471 -0.289 -41.832 3.146 0.036 H3 #19 O12 #12 2.514 -0.018 0.013 -0.032 -24.918 2.443 0.019 H51 #20 C4 #4 2.996 -0.014 0.109 -0.123 33.062 3.299 0.033 H51 #20 C7 #7 2.789 0.049 0.237 -0.188 14.570 3.276 0.033 H51 #20 C10 #10 2.940 0.027 0.190 -0.162 15.105 3.403 0.031 H51 #20 C13 #13 2.486 0.441 0.836 -0.395 12.376 3.276 0.033 H51 #20 O14 #14 2.035 0.064 0.196 -0.133 -48.744 2.469 0.019 H52 #21 C4 #4 2.605 0.242 0.545 -0.303 37.934 3.299 0.033 H52 #21 C7 #7 3.438 -0.030 0.018 -0.048 11.860 3.276 0.033 H52 #21 C10 #10 3.245 -0.028 0.057 -0.085 13.708 3.403 0.031 H52 #21 O12 #12 2.489 -0.019 0.015 -0.034 -33.549 2.443 0.019 H52 #21 C13 #13 2.689 0.122 0.360 -0.239 11.459 3.276 0.033 H6 #22 N8 #8 2.849 0.178 0.432 -0.254 0.000 3.563 0.030 H6 #22 C9 #9 2.802 0.464 0.813 -0.349 0.000 3.793 0.025 H6 #22 C10 #10 3.083 0.110 0.298 -0.189 0.000 3.793 0.025 H6 #22 O14 #14 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035 H6 #22 C15 #15 2.985 0.082 0.272 -0.189 0.000 3.599 0.028 H6 #22 O16 #16 2.675 0.190 0.480 -0.290 0.000 3.325 0.035 H6 #22 H51 #20 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H6 #22 H52 #21 2.405 0.021 0.132 -0.111 0.000 2.792 0.021 H71 #23 N5 #5 2.888 0.139 0.372 -0.232 0.000 3.563 0.030 H71 #23 C9 #9 3.348 0.005 0.115 -0.111 0.000 3.793 0.025 H71 #23 C10 #10 3.014 0.164 0.382 -0.218 0.000 3.793 0.025 H71 #23 C13 #13 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H71 #23 O14 #14 2.740 0.119 0.367 -0.248 0.000 3.325 0.035 H71 #23 C15 #15 3.105 0.026 0.173 -0.147 0.000 3.599 0.028 H71 #23 O16 #16 3.630 -0.028 0.011 -0.040 0.000 3.325 0.035 H71 #23 H51 #20 2.731 -0.021 0.028 -0.049 0.000 2.792 0.021 H71 #23 H6 #22 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H72 #24 N5 #5 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030 H72 #24 C9 #9 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025 H72 #24 C10 #10 3.299 0.016 0.137 -0.122 0.000 3.793 0.025 H72 #24 C13 #13 2.988 0.081 0.269 -0.188 0.000 3.599 0.028 H72 #24 C15 #15 2.873 0.173 0.415 -0.242 0.000 3.599 0.028 H72 #24 O16 #16 2.640 0.238 0.554 -0.315 0.000 3.325 0.035 H72 #24 H6 #22 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H8 #25 N1 #1 2.562 0.155 0.429 -0.274 -31.268 3.146 0.036 H8 #25 C6 #6 3.411 -0.031 0.020 -0.051 14.478 3.276 0.033 H8 #25 C9 #9 3.297 -0.030 0.047 -0.077 11.024 3.403 0.031 H8 #25 H1 #18 2.337 -0.003 0.087 -0.089 25.037 2.614 0.022 H8 #25 H71 #23 2.598 -0.015 0.052 -0.068 0.000 2.792 0.021 H8 #25 H72 #24 2.368 0.035 0.159 -0.124 0.000 2.792 0.021 H111 #26 N1 #1 3.271 -0.034 0.022 -0.056 -27.661 3.146 0.036 H111 #26 N3 #3 2.571 0.145 0.412 -0.267 -36.760 3.146 0.036 H111 #26 H3 #19 2.375 -0.009 0.072 -0.081 27.735 2.614 0.022 H112 #27 N1 #1 2.593 0.122 0.375 -0.253 -34.763 3.146 0.036 H112 #27 N3 #3 3.251 -0.034 0.024 -0.058 -29.191 3.146 0.036 H112 #27 H1 #18 2.324 0.000 0.093 -0.093 28.321 2.614 0.022 H13 #28 N5 #5 2.733 0.341 0.672 -0.332 0.000 3.563 0.030 H13 #28 C7 #7 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028 H13 #28 O16 #16 2.778 0.087 0.315 -0.227 0.000 3.325 0.035 H13 #28 C17 #17 2.671 0.500 0.886 -0.386 0.000 3.599 0.028 H13 #28 H51 #20 2.889 -0.020 0.014 -0.034 0.000 2.792 0.021 H13 #28 H52 #21 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021 H13 #28 H6 #22 2.420 0.092 0.255 -0.163 0.000 2.970 0.022 H14 #29 N5 #5 3.533 -0.028 0.012 -0.040 -28.137 3.252 0.035 H14 #29 C6 #6 3.259 -0.033 0.035 -0.068 15.142 3.276 0.033 H14 #29 C15 #15 2.608 0.214 0.504 -0.291 10.495 3.276 0.033 H14 #29 C17 #17 2.768 0.061 0.259 -0.198 0.000 3.276 0.033 H14 #29 H13 #28 2.339 0.049 0.183 -0.134 0.000 2.792 0.021 H15 #30 C6 #6 2.951 0.105 0.309 -0.204 0.000 3.599 0.028 H15 #30 C7 #7 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H15 #30 O14 #14 2.662 0.207 0.507 -0.299 0.000 3.325 0.035 H15 #30 H71 #23 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 H15 #30 H72 #24 2.604 0.008 0.110 -0.101 0.000 2.970 0.022 H15 #30 H13 #28 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #30 H14 #29 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H16 #31 C13 #13 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033 H16 #31 C17 #17 2.470 0.479 0.890 -0.411 0.000 3.276 0.033 H16 #31 H15 #30 2.386 0.028 0.145 -0.118 0.000 2.792 0.021 H171 #32 C13 #13 2.806 0.253 0.535 -0.282 0.000 3.599 0.028 H171 #32 O14 #14 3.583 -0.030 0.013 -0.043 0.000 3.325 0.035 H171 #32 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H171 #32 H13 #28 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H171 #32 H15 #30 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H171 #32 H16 #31 2.772 -0.021 0.023 -0.044 0.000 2.792 0.021 H172 #33 C13 #13 2.820 0.235 0.508 -0.273 0.000 3.599 0.028 H172 #33 O14 #14 2.894 0.021 0.196 -0.174 0.000 3.325 0.035 H172 #33 O16 #16 3.371 -0.035 0.030 -0.065 0.000 3.325 0.035 H172 #33 H13 #28 2.977 -0.022 0.021 -0.042 0.000 2.970 0.022 H172 #33 H14 #29 2.220 0.139 0.326 -0.187 0.000 2.792 0.021 H172 #33 H15 #30 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H173 #34 C13 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H173 #34 O16 #16 2.671 0.195 0.488 -0.293 0.000 3.325 0.035 H173 #34 H15 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H173 #34 H16 #31 2.306 0.068 0.214 -0.146 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIYPUW : 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) 9909908401 MOL halgren O E = 36.0441 G = 7.63E-07 MMFF94S New Structure Name/Conformational Index: DIYPUW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22 C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5 H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22 H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051 C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100 H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051 H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000 H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000 H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.04408 Bond Stretching 1.38747 Angle Bending 1.44370 Out-of-Plane Bending 5.75888 Stretch-Bend -0.50585 Bond Torsion Rotatable Bonds 17.59030 Ring Bonds 2.78908 Total Torsion 20.37938 Nonbonded vdW Repulsion 12.94058 vdW Attraction -8.09087 Net vdW 4.84971 Electrostatic 2.73079 RMS gradient = 3.68E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.230 1.222 0.008 0.059 12.950 C1 #2 N1 #3 3 10 0 1.397 1.369 0.028 0.301 5.829 C1 #2 N1B #10 3 10 0 1.397 1.369 0.028 0.301 5.829 N1 #3 C2 #4 10 22 0 1.436 1.418 0.018 0.111 4.970 N1 #3 C3 #5 10 22 0 1.436 1.418 0.018 0.111 4.970 C2 #4 C3 #5 22 22 0 1.477 1.499 -0.022 0.139 3.969 C2 #4 H21 #6 22 5 0 1.080 1.082 -0.002 0.001 5.191 C2 #4 H22 #7 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #5 H31 #8 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3 #5 H32 #9 22 5 0 1.082 1.082 0.000 0.000 5.191 N1B #10 C2B #11 10 22 0 1.436 1.418 0.018 0.111 4.970 N1B #10 C3B #12 10 22 0 1.436 1.418 0.018 0.111 4.970 C2B #11 C3B #12 22 22 0 1.477 1.499 -0.022 0.139 3.969 C2B #11 H21B #13 22 5 0 1.080 1.082 -0.002 0.001 5.191 C2B #11 H22B #14 22 5 0 1.082 1.082 0.000 0.000 5.191 C3B #12 H31B #15 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3B #12 H32B #16 22 5 0 1.082 1.082 0.000 0.000 5.191 TOTAL BOND STRAIN ENERGY = 1.3875 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.470 127.152 -2.682 0.146 0.907 O1 C1 #2 N1B 7 3 10 0 124.470 127.152 -2.682 0.146 0.907 N1 C1 #2 N1B 10 3 10 0 111.060 114.923 -3.863 0.542 1.612 C1 N1 #3 C2 3 10 22 0 121.812 120.929 0.883 0.017 0.975 C1 N1 #3 C3 3 10 22 0 121.811 120.929 0.882 0.017 0.975 C2 N1 #3 C3 22 10 22 3 61.921 58.894 3.027 0.040 0.202 N1 C2 #4 C3 10 22 22 3 59.039 60.603 -1.564 0.010 0.184 N1 C2 #4 H21 10 22 5 0 113.279 113.806 -0.527 0.004 0.658 N1 C2 #4 H22 10 22 5 0 115.219 113.806 1.413 0.029 0.658 C3 C2 #4 H21 22 22 5 0 119.481 117.875 1.606 0.033 0.583 C3 C2 #4 H22 22 22 5 0 119.209 117.875 1.334 0.023 0.583 H21 C2 #4 H22 5 22 5 0 116.827 114.938 1.889 0.019 0.242 N1 C3 #5 C2 10 22 22 3 59.040 60.603 -1.563 0.010 0.184 N1 C3 #5 H31 10 22 5 0 113.283 113.806 -0.523 0.004 0.658 N1 C3 #5 H32 10 22 5 0 115.221 113.806 1.415 0.029 0.658 C2 C3 #5 H31 22 22 5 0 119.487 117.875 1.612 0.033 0.583 C2 C3 #5 H32 22 22 5 0 119.210 117.875 1.335 0.023 0.583 H31 C3 #5 H32 5 22 5 0 116.818 114.938 1.880 0.019 0.242 C1 N1B #10 C2B 3 10 22 0 121.810 120.929 0.881 0.016 0.975 C1 N1B #10 C3B 3 10 22 0 121.808 120.929 0.879 0.016 0.975 C2B N1B #10 C3B 22 10 22 3 61.918 58.894 3.024 0.040 0.202 N1B C2B #11 C3B 10 22 22 3 59.041 60.603 -1.562 0.010 0.184 N1B C2B #11 H21B 10 22 5 0 113.281 113.806 -0.525 0.004 0.658 N1B C2B #11 H22B 10 22 5 0 115.213 113.806 1.407 0.028 0.658 C3B C2B #11 H21B 22 22 5 0 119.486 117.875 1.611 0.033 0.583 C3B C2B #11 H22B 22 22 5 0 119.207 117.875 1.332 0.022 0.583 H21B C2B #11 H22B 5 22 5 0 116.826 114.938 1.888 0.019 0.242 N1B C3B #12 C2B 10 22 22 3 59.041 60.603 -1.562 0.010 0.184 N1B C3B #12 H31B 10 22 5 0 113.279 113.806 -0.527 0.004 0.658 N1B C3B #12 H32B 10 22 5 0 115.218 113.806 1.412 0.028 0.658 C2B C3B #12 H31B 22 22 5 0 119.486 117.875 1.611 0.033 0.583 C2B C3B #12 H32B 22 22 5 0 119.212 117.875 1.337 0.023 0.583 H31B C3B #12 H32B 5 22 5 0 116.822 114.938 1.884 0.019 0.242 TOTAL ANGLE STRAIN ENERGY = 1.4437 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.470 -2.682 0.008 -0.042 0.771 N1 C1 #2 O1 10 3 7 0 124.470 -2.682 0.028 -0.065 0.353 O1 C1 #2 N1B 7 3 10 0 124.470 -2.682 0.008 -0.042 0.771 N1B C1 #2 O1 10 3 7 0 124.470 -2.682 0.028 -0.065 0.353 N1 C1 #2 N1B 10 3 10 0 111.060 -3.863 0.028 -0.280 1.050 N1B C1 #2 N1 10 3 10 0 111.060 -3.863 0.028 -0.281 1.050 C1 N1 #3 C2 3 10 22 0 121.812 0.883 0.028 0.018 0.300 C2 N1 #3 C1 22 10 3 0 121.812 0.883 0.018 0.012 0.300 C1 N1 #3 C3 3 10 22 0 121.811 0.882 0.028 0.018 0.300 C3 N1 #3 C1 22 10 3 0 121.811 0.882 0.018 0.012 0.300 C2 N1 #3 C3 22 10 22 5 61.921 3.027 0.018 0.041 0.300 C3 N1 #3 C2 22 10 22 5 61.921 3.027 0.018 0.041 0.300 N1 C2 #4 C3 10 22 22 5 59.039 -1.564 0.018 -0.021 0.300 C3 C2 #4 N1 22 22 10 5 59.039 -1.564 -0.022 0.025 0.300 N1 C2 #4 H21 10 22 5 0 113.279 -0.527 0.018 -0.007 0.300 H21 C2 #4 N1 5 22 10 0 113.279 -0.527 -0.002 0.000 0.100 N1 C2 #4 H22 10 22 5 0 115.219 1.413 0.018 0.019 0.300 H22 C2 #4 N1 5 22 10 0 115.219 1.413 0.000 0.000 0.100 C3 C2 #4 H21 22 22 5 0 119.481 1.606 -0.022 -0.009 0.108 H21 C2 #4 C3 5 22 22 0 119.481 1.606 -0.002 -0.001 0.181 C3 C2 #4 H22 22 22 5 0 119.209 1.334 -0.022 -0.008 0.108 H22 C2 #4 C3 5 22 22 0 119.209 1.334 0.000 0.000 0.181 H21 C2 #4 H22 5 22 5 0 116.827 1.889 -0.002 -0.002 0.254 H22 C2 #4 H21 5 22 5 0 116.827 1.889 0.000 0.000 0.254 N1 C3 #5 C2 10 22 22 5 59.040 -1.563 0.018 -0.021 0.300 C2 C3 #5 N1 22 22 10 5 59.040 -1.563 -0.022 0.025 0.300 N1 C3 #5 H31 10 22 5 0 113.283 -0.523 0.018 -0.007 0.300 H31 C3 #5 N1 5 22 10 0 113.283 -0.523 -0.002 0.000 0.100 N1 C3 #5 H32 10 22 5 0 115.221 1.415 0.018 0.019 0.300 H32 C3 #5 N1 5 22 10 0 115.221 1.415 0.000 0.000 0.100 C2 C3 #5 H31 22 22 5 0 119.487 1.612 -0.022 -0.009 0.108 H31 C3 #5 C2 5 22 22 0 119.487 1.612 -0.002 -0.001 0.181 C2 C3 #5 H32 22 22 5 0 119.210 1.335 -0.022 -0.008 0.108 H32 C3 #5 C2 5 22 22 0 119.210 1.335 0.000 0.000 0.181 H31 C3 #5 H32 5 22 5 0 116.818 1.880 -0.002 -0.002 0.254 H32 C3 #5 H31 5 22 5 0 116.818 1.880 0.000 0.000 0.254 C1 N1B #10 C2B 3 10 22 0 121.810 0.881 0.028 0.018 0.300 C2B N1B #10 C1 22 10 3 0 121.810 0.881 0.018 0.012 0.300 C1 N1B #10 C3B 3 10 22 0 121.808 0.879 0.028 0.018 0.300 C3B N1B #10 C1 22 10 3 0 121.808 0.879 0.018 0.012 0.300 C2B N1B #10 C3B 22 10 22 5 61.918 3.024 0.018 0.041 0.300 C3B N1B #10 C2B 22 10 22 5 61.918 3.024 0.018 0.041 0.300 N1B C2B #11 C3B 10 22 22 5 59.041 -1.562 0.018 -0.021 0.300 C3B C2B #11 N1B 22 22 10 5 59.041 -1.562 -0.022 0.025 0.300 N1B C2B #11 H21B 10 22 5 0 113.281 -0.525 0.018 -0.007 0.300 H21B C2B #11 N1B 5 22 10 0 113.281 -0.525 -0.002 0.000 0.100 N1B C2B #11 H22B 10 22 5 0 115.213 1.407 0.018 0.019 0.300 H22B C2B #11 N1B 5 22 10 0 115.213 1.407 0.000 0.000 0.100 C3B C2B #11 H21B 22 22 5 0 119.486 1.611 -0.022 -0.009 0.108 H21B C2B #11 C3B 5 22 22 0 119.486 1.611 -0.002 -0.001 0.181 C3B C2B #11 H22B 22 22 5 0 119.207 1.332 -0.022 -0.008 0.108 H22B C2B #11 C3B 5 22 22 0 119.207 1.332 0.000 0.000 0.181 H21B C2B #11 H22B 5 22 5 0 116.826 1.888 -0.002 -0.002 0.254 H22B C2B #11 H21B 5 22 5 0 116.826 1.888 0.000 0.000 0.254 N1B C3B #12 C2B 10 22 22 5 59.041 -1.562 0.018 -0.021 0.300 C2B C3B #12 N1B 22 22 10 5 59.041 -1.562 -0.022 0.025 0.300 N1B C3B #12 H31B 10 22 5 0 113.279 -0.527 0.018 -0.007 0.300 H31B C3B #12 N1B 5 22 10 0 113.279 -0.527 -0.002 0.000 0.100 N1B C3B #12 H32B 10 22 5 0 115.218 1.412 0.018 0.019 0.300 H32B C3B #12 N1B 5 22 10 0 115.218 1.412 0.000 0.000 0.100 C2B C3B #12 H31B 22 22 5 0 119.486 1.611 -0.022 -0.009 0.108 H31B C3B #12 C2B 5 22 22 0 119.486 1.611 -0.002 -0.001 0.181 C2B C3B #12 H32B 22 22 5 0 119.212 1.337 -0.022 -0.008 0.108 H32B C3B #12 C2B 5 22 22 0 119.212 1.337 0.000 0.000 0.181 H31B C3B #12 H32B 5 22 5 0 116.822 1.884 -0.002 -0.002 0.254 H32B C3B #12 H31B 5 22 5 0 116.822 1.884 0.000 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5059 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N1B #10 7 3 10 10 0.000 0.000 0.113 O1 C1 N1B N1 #3 7 3 10 10 0.000 0.000 0.113 N1 C1 N1B O1 #1 10 3 10 7 0.000 0.000 0.113 C1 N1 C2 C3 #5 3 10 22 22 -54.978 0.994 0.015 C1 N1 C3 C2 #4 3 10 22 22 54.978 0.994 0.015 C2 N1 C3 C1 #2 22 10 22 3 -52.069 0.892 0.015 C1 N1B C2B C3B #12 3 10 22 22 -54.979 0.994 0.015 C1 N1B C3B C2B #11 3 10 22 22 54.977 0.994 0.015 C2B N1B C3B C1 #2 22 10 22 3 -52.073 0.892 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 5.7589 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 7 3 10 22 0 -37.253 2.199 0.000 6.000 0.000 O1 C1 #2 N1 #3 C3 7 3 10 22 0 37.260 2.199 0.000 6.000 0.000 O1 C1 #2 N1B #10 C2B 7 3 10 22 0 -37.255 2.199 0.000 6.000 0.000 O1 C1 #2 N1B #10 C3B 7 3 10 22 0 37.252 2.199 0.000 6.000 0.000 C1 N1 #3 C2 #4 C3 3 10 22 22 0 111.847 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #4 H21 3 10 22 5 0 -136.643 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #4 H22 3 10 22 5 0 1.574 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 C2 3 10 22 22 0 -111.848 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 H31 3 10 22 5 0 136.637 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 H32 3 10 22 5 0 -1.575 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 C3B 3 10 22 22 0 111.842 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 H21B 3 10 22 5 0 -136.643 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 H22B 3 10 22 5 0 1.569 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 C2B 3 10 22 22 0 -111.845 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 H31B 3 10 22 5 0 136.639 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 H32B 3 10 22 5 0 -1.569 0.000 0.000 0.000 0.000 N1 C1 #2 N1B #10 C2B 10 3 10 22 0 142.748 2.198 0.000 6.000 0.000 N1 C1 #2 N1B #10 C3B 10 3 10 22 0 -142.745 2.199 0.000 6.000 0.000 N1 C2 #4 C3 #5 H31 10 22 22 5 0 100.971 0.182 0.000 0.000 0.236 N1 C2 #4 C3 #5 H32 10 22 22 5 0 -103.526 0.195 0.000 0.000 0.236 N1 C3 #5 C2 #4 H21 10 22 22 5 0 -100.968 0.182 0.000 0.000 0.236 N1 C3 #5 C2 #4 H22 10 22 22 5 0 103.523 0.195 0.000 0.000 0.236 C2 N1 #3 C1 #2 N1B 22 10 3 10 0 142.744 2.199 0.000 6.000 0.000 C2 N1 #3 C3 #5 H31 22 10 22 5 0 -111.515 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #5 H32 22 10 22 5 0 110.273 0.000 0.000 0.000 0.000 C3 N1 #3 C1 #2 N1B 22 10 3 10 0 -142.743 2.199 0.000 6.000 0.000 C3 N1 #3 C2 #4 H21 22 10 22 5 0 111.510 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #4 H22 22 10 22 5 0 -110.273 0.000 0.000 0.000 0.000 H21 C2 #4 C3 #5 H31 5 22 22 5 0 0.003 0.236 0.000 0.000 0.236 H21 C2 #4 C3 #5 H32 5 22 22 5 0 155.506 0.084 0.000 0.000 0.236 H22 C2 #4 C3 #5 H31 5 22 22 5 0 -155.506 0.084 0.000 0.000 0.236 H22 C2 #4 C3 #5 H32 5 22 22 5 0 -0.004 0.236 0.000 0.000 0.236 N1B C2B #11 C3B #12 H31B 10 22 22 5 0 100.966 0.182 0.000 0.000 0.236 N1B C2B #11 C3B #12 H32B 10 22 22 5 0 -103.521 0.195 0.000 0.000 0.236 N1B C3B #12 C2B #11 H21B 10 22 22 5 0 -100.969 0.182 0.000 0.000 0.236 N1B C3B #12 C2B #11 H22B 10 22 22 5 0 103.518 0.195 0.000 0.000 0.236 C2B N1B #10 C3B #12 H31B 22 10 22 5 0 -111.516 0.000 0.000 0.000 0.000 C2B N1B #10 C3B #12 H32B 22 10 22 5 0 110.277 0.000 0.000 0.000 0.000 C3B N1B #10 C2B #11 H21B 22 10 22 5 0 111.515 0.000 0.000 0.000 0.000 C3B N1B #10 C2B #11 H22B 22 10 22 5 0 -110.274 0.000 0.000 0.000 0.000 H21B C2B #11 C3B #12 H31B 5 22 22 5 0 -0.003 0.236 0.000 0.000 0.236 H21B C2B #11 C3B #12 H32B 5 22 22 5 0 155.510 0.084 0.000 0.000 0.236 H22B C2B #11 C3B #12 H31B 5 22 22 5 0 -155.516 0.084 0.000 0.000 0.236 H22B C2B #11 C3B #12 H32B 5 22 22 5 0 -0.003 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 20.3794 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.171 4.850 12.941 -8.091 2.731 17.590 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.944 0.592 1.251 -0.659 2.418 3.776 0.066 C3 #5 O1 #1 2.944 0.592 1.251 -0.659 2.418 3.776 0.066 H21 #6 C1 #2 3.296 -0.011 0.093 -0.104 5.137 3.633 0.027 H22 #7 O1 #1 2.683 0.142 0.409 -0.266 -6.925 3.280 0.036 H22 #7 C1 #2 2.641 0.631 1.062 -0.431 6.385 3.633 0.027 H31 #8 C1 #2 3.296 -0.011 0.093 -0.104 5.137 3.633 0.027 H31 #8 H21 #6 2.541 0.027 0.146 -0.119 0.961 2.970 0.022 H31 #8 H22 #7 3.135 -0.020 0.011 -0.030 0.782 2.970 0.022 H32 #9 O1 #1 2.684 0.142 0.408 -0.266 -6.924 3.280 0.036 H32 #9 C1 #2 2.641 0.631 1.062 -0.431 6.385 3.633 0.027 H32 #9 H21 #6 3.135 -0.020 0.011 -0.030 0.782 2.970 0.022 H32 #9 H22 #7 2.534 0.030 0.151 -0.121 0.964 2.970 0.022 N1B #10 C2 #4 3.573 -0.028 0.235 -0.263 1.255 3.938 0.070 N1B #10 C3 #5 3.573 -0.028 0.235 -0.263 1.255 3.938 0.070 N1B #10 H22 #7 3.867 -0.024 0.010 -0.035 -3.035 3.563 0.030 N1B #10 H32 #9 3.867 -0.024 0.010 -0.035 -3.035 3.563 0.030 C2B #11 O1 #1 2.944 0.592 1.251 -0.659 2.418 3.776 0.066 C2B #11 N1 #3 3.573 -0.028 0.235 -0.263 1.255 3.938 0.070 C3B #12 O1 #1 2.944 0.592 1.251 -0.659 2.418 3.776 0.066 C3B #12 N1 #3 3.573 -0.028 0.235 -0.263 1.255 3.938 0.070 H21B #13 C1 #2 3.296 -0.011 0.093 -0.104 5.137 3.633 0.027 H22B #14 O1 #1 2.683 0.142 0.409 -0.267 -6.925 3.280 0.036 H22B #14 C1 #2 2.641 0.631 1.063 -0.431 6.385 3.633 0.027 H22B #14 N1 #3 3.867 -0.024 0.010 -0.035 -3.035 3.563 0.030 H31B #15 C1 #2 3.296 -0.011 0.093 -0.104 5.137 3.633 0.027 H31B #15 H21B #13 2.541 0.027 0.146 -0.119 0.961 2.970 0.022 H31B #15 H22B #14 3.135 -0.020 0.011 -0.030 0.782 2.970 0.022 H32B #16 O1 #1 2.683 0.142 0.409 -0.266 -6.925 3.280 0.036 H32B #16 C1 #2 2.641 0.631 1.062 -0.431 6.385 3.633 0.027 H32B #16 N1 #3 3.867 -0.024 0.010 -0.035 -3.035 3.563 0.030 H32B #16 H21B #13 3.135 -0.020 0.011 -0.030 0.782 2.970 0.022 H32B #16 H22B #14 2.534 0.030 0.151 -0.121 0.964 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOCWUN : 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO 9909908401 MOL halgren O E = 83.0107 G = 5.91E-07 MMFF94S New Structure Name/Conformational Index: DOCWUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10 N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3 C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2 C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21 H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229 N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616 C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041 C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400 H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 83.01077 Bond Stretching 2.38187 Angle Bending 7.83676 Out-of-Plane Bending 0.20700 Stretch-Bend 1.24209 Bond Torsion Rotatable Bonds 11.35232 Ring Bonds 1.08023 Total Torsion 12.43255 Nonbonded vdW Repulsion 55.16090 vdW Attraction -28.76857 Net vdW 26.39233 Electrostatic 32.51817 RMS gradient = 3.71E-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 C2 #8 7 3 0 1.232 1.222 0.010 0.084 12.950 O2 #2 N2 #5 6 9 0 1.400 1.395 0.005 0.009 4.491 O2 #2 H1 #16 6 21 0 0.975 0.972 0.003 0.005 7.794 O3 #3 N3 #6 6 9 0 1.398 1.395 0.003 0.003 4.491 O3 #3 H2 #17 6 21 0 0.976 0.972 0.004 0.009 7.794 N1 #4 C2 #8 10 3 0 1.400 1.369 0.031 0.389 5.829 N1 #4 C6 #12 10 2 0 1.392 1.362 0.030 0.378 6.329 N1 #4 C7 #13 10 3 0 1.401 1.369 0.032 0.397 5.829 N2 #5 C8 #14 9 3 0 1.303 1.290 0.013 0.116 10.077 N3 #6 C7 #13 9 3 0 1.305 1.290 0.015 0.156 10.077 C1 #7 C3 #9 1 2 0 1.495 1.482 0.013 0.057 4.539 C1 #7 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #7 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #7 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 C3 #9 3 2 1 1.505 1.468 0.037 0.414 4.565 C3 #9 C4 #10 2 2 0 1.341 1.333 0.008 0.043 9.505 C4 #10 C5 #11 2 2 1 1.435 1.430 0.005 0.009 5.310 C4 #10 H6 #21 2 5 0 1.086 1.083 0.003 0.003 5.170 C5 #11 C6 #12 2 2 0 1.337 1.333 0.004 0.010 9.505 C5 #11 H7 #22 2 5 0 1.085 1.083 0.002 0.002 5.170 C6 #12 H8 #23 2 5 0 1.085 1.083 0.002 0.002 5.170 C7 #13 C8 #14 3 3 1 1.518 1.489 0.029 0.257 4.418 C8 #14 C9 #15 3 1 0 1.503 1.492 0.011 0.033 4.190 C9 #15 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.3819 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 O2 #2 H1 9 6 21 0 102.502 101.592 0.910 0.020 1.115 N3 O3 #3 H2 9 6 21 0 102.383 101.592 0.791 0.015 1.115 C2 N1 #4 C6 3 10 2 0 120.375 120.703 -0.328 0.002 1.000 C2 N1 #4 C7 3 10 3 0 119.383 120.274 -0.891 0.012 0.709 C6 N1 #4 C7 2 10 3 0 120.168 120.703 -0.535 0.006 1.000 O2 N2 #5 C8 6 9 3 0 110.972 106.872 4.100 0.565 1.579 O3 N3 #6 C7 6 9 3 0 113.770 106.872 6.898 1.568 1.579 C3 C1 #7 H3 2 1 5 0 110.598 110.292 0.306 0.001 0.632 C3 C1 #7 H4 2 1 5 0 111.780 110.292 1.488 0.030 0.632 C3 C1 #7 H5 2 1 5 0 110.500 110.292 0.208 0.001 0.632 H3 C1 #7 H4 5 1 5 0 107.614 108.836 -1.222 0.017 0.516 H3 C1 #7 H5 5 1 5 0 108.634 108.836 -0.202 0.000 0.516 H4 C1 #7 H5 5 1 5 0 107.587 108.836 -1.249 0.018 0.516 O1 C2 #8 N1 7 3 10 0 124.511 127.152 -2.641 0.141 0.907 O1 C2 #8 C3 7 3 2 1 118.400 122.623 -4.223 0.377 0.936 N1 C2 #8 C3 10 3 2 1 116.977 111.721 5.256 0.608 1.042 C1 C3 #9 C2 1 2 3 1 116.889 116.104 0.785 0.009 0.698 C1 C3 #9 C4 1 2 2 0 123.688 122.141 1.547 0.035 0.672 C2 C3 #9 C4 3 2 2 1 119.419 111.297 8.122 0.743 0.545 C3 C4 #10 C5 2 2 2 1 120.799 121.550 -0.751 0.009 0.747 C3 C4 #10 H6 2 2 5 0 121.419 121.004 0.415 0.002 0.535 C5 C4 #10 H6 2 2 5 1 117.777 118.442 -0.665 0.005 0.463 C4 C5 #11 C6 2 2 2 1 120.037 121.550 -1.513 0.038 0.747 C4 C5 #11 H7 2 2 5 1 118.839 118.442 0.397 0.002 0.463 C6 C5 #11 H7 2 2 5 0 121.093 121.004 0.089 0.000 0.535 N1 C6 #12 C5 10 2 2 0 122.340 120.828 1.512 0.050 1.003 N1 C6 #12 H8 10 2 5 0 117.476 114.859 2.617 0.098 0.667 C5 C6 #12 H8 2 2 5 0 120.132 121.004 -0.872 0.009 0.535 N1 C7 #13 N3 10 3 9 0 129.357 120.697 8.660 1.707 1.105 N1 C7 #13 C8 10 3 3 1 115.561 110.421 5.140 0.630 1.129 N3 C7 #13 C8 9 3 3 1 115.035 115.704 -0.669 0.010 1.050 N2 C8 #14 C7 9 3 3 1 117.236 115.704 1.532 0.053 1.050 N2 C8 #14 C9 9 3 1 0 126.100 119.788 6.312 0.817 0.978 C7 C8 #14 C9 3 3 1 1 116.588 114.612 1.976 0.102 1.214 C8 C9 #15 H9 3 1 5 0 109.206 108.385 0.821 0.010 0.650 C8 C9 #15 H10 3 1 5 0 110.592 108.385 2.207 0.068 0.650 C8 C9 #15 H11 3 1 5 0 110.257 108.385 1.872 0.049 0.650 H9 C9 #15 H10 5 1 5 0 108.994 108.836 0.158 0.000 0.516 H9 C9 #15 H11 5 1 5 0 109.429 108.836 0.593 0.004 0.516 H10 C9 #15 H11 5 1 5 0 108.338 108.836 -0.498 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8368 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 O2 #2 H1 9 6 21 0 102.502 0.910 0.005 0.004 0.300 H1 O2 #2 N2 21 6 9 0 102.502 0.910 0.003 0.001 0.100 N3 O3 #3 H2 9 6 21 0 102.383 0.791 0.003 0.002 0.300 H2 O3 #3 N3 21 6 9 0 102.383 0.791 0.004 0.001 0.100 C2 N1 #4 C6 3 10 2 0 120.375 -0.328 0.031 -0.008 0.300 C6 N1 #4 C2 2 10 3 0 120.375 -0.328 0.030 -0.007 0.300 C2 N1 #4 C7 3 10 3 0 119.383 -0.891 0.031 0.015 -0.219 C7 N1 #4 C2 3 10 3 0 119.383 -0.891 0.032 0.016 -0.219 C6 N1 #4 C7 2 10 3 0 120.168 -0.535 0.030 -0.012 0.300 C7 N1 #4 C6 3 10 2 0 120.168 -0.535 0.032 -0.013 0.300 O2 N2 #5 C8 6 9 3 0 110.972 4.100 0.005 0.016 0.300 C8 N2 #5 O2 3 9 6 0 110.972 4.100 0.013 0.040 0.300 O3 N3 #6 C7 6 9 3 0 113.770 6.898 0.003 0.016 0.300 C7 N3 #6 O3 3 9 6 0 113.770 6.898 0.015 0.077 0.300 C3 C1 #7 H3 2 1 5 0 110.598 0.306 0.013 0.002 0.234 H3 C1 #7 C3 5 1 2 0 110.598 0.306 0.002 0.000 0.088 C3 C1 #7 H4 2 1 5 0 111.780 1.488 0.013 0.012 0.234 H4 C1 #7 C3 5 1 2 0 111.780 1.488 0.002 0.001 0.088 C3 C1 #7 H5 2 1 5 0 110.500 0.208 0.013 0.002 0.234 H5 C1 #7 C3 5 1 2 0 110.500 0.208 0.002 0.000 0.088 H3 C1 #7 H4 5 1 5 0 107.614 -1.222 0.002 -0.001 0.115 H4 C1 #7 H3 5 1 5 0 107.614 -1.222 0.002 -0.001 0.115 H3 C1 #7 H5 5 1 5 0 108.634 -0.202 0.002 0.000 0.115 H5 C1 #7 H3 5 1 5 0 108.634 -0.202 0.002 0.000 0.115 H4 C1 #7 H5 5 1 5 0 107.587 -1.249 0.002 -0.001 0.115 H5 C1 #7 H4 5 1 5 0 107.587 -1.249 0.002 -0.001 0.115 O1 C2 #8 N1 7 3 10 0 124.511 -2.641 0.010 -0.049 0.771 N1 C2 #8 O1 10 3 7 0 124.511 -2.641 0.031 -0.074 0.353 O1 C2 #8 C3 7 3 2 1 118.400 -4.223 0.010 -0.081 0.794 C3 C2 #8 O1 2 3 7 1 118.400 -4.223 0.037 -0.084 0.214 N1 C2 #8 C3 10 3 2 1 116.977 5.256 0.031 0.249 0.600 C3 C2 #8 N1 2 3 10 1 116.977 5.256 0.037 0.145 0.298 C1 C3 #9 C2 1 2 3 2 116.889 0.785 0.013 0.006 0.244 C2 C3 #9 C1 3 2 1 2 116.889 0.785 0.037 0.021 0.292 C1 C3 #9 C4 1 2 2 0 123.688 1.547 0.013 0.011 0.203 C4 C3 #9 C1 2 2 1 0 123.688 1.547 0.008 0.006 0.207 C2 C3 #9 C4 3 2 2 2 119.419 8.122 0.037 0.084 0.112 C4 C3 #9 C2 2 2 3 2 119.419 8.122 0.008 0.025 0.155 C3 C4 #10 C5 2 2 2 1 120.799 -0.751 0.008 -0.003 0.219 C5 C4 #10 C3 2 2 2 1 120.799 -0.751 0.005 -0.002 0.250 C3 C4 #10 H6 2 2 5 0 121.419 0.415 0.008 0.002 0.207 H6 C4 #10 C3 5 2 2 0 121.419 0.415 0.003 0.000 0.157 C5 C4 #10 H6 2 2 5 1 117.777 -0.665 0.005 -0.002 0.267 H6 C4 #10 C5 5 2 2 1 117.777 -0.665 0.003 -0.001 0.159 C4 C5 #11 C6 2 2 2 1 120.037 -1.513 0.005 -0.005 0.250 C6 C5 #11 C4 2 2 2 1 120.037 -1.513 0.004 -0.003 0.219 C4 C5 #11 H7 2 2 5 1 118.839 0.397 0.005 0.001 0.267 H7 C5 #11 C4 5 2 2 1 118.839 0.397 0.002 0.000 0.159 C6 C5 #11 H7 2 2 5 0 121.093 0.089 0.004 0.000 0.207 H7 C5 #11 C6 5 2 2 0 121.093 0.089 0.002 0.000 0.157 N1 C6 #12 C5 10 2 2 0 122.340 1.512 0.030 0.034 0.300 C5 C6 #12 N1 2 2 10 0 122.340 1.512 0.004 0.004 0.300 N1 C6 #12 H8 10 2 5 0 117.476 2.617 0.030 0.058 0.300 H8 C6 #12 N1 5 2 10 0 117.476 2.617 0.002 0.001 0.100 C5 C6 #12 H8 2 2 5 0 120.132 -0.872 0.004 -0.002 0.207 H8 C6 #12 C5 5 2 2 0 120.132 -0.872 0.002 -0.001 0.157 N1 C7 #13 N3 10 3 9 0 129.357 8.660 0.032 0.207 0.300 N3 C7 #13 N1 9 3 10 0 129.357 8.660 0.015 0.097 0.300 N1 C7 #13 C8 10 3 3 1 115.561 5.140 0.032 0.123 0.300 C8 C7 #13 N1 3 3 10 1 115.561 5.140 0.029 0.113 0.300 N3 C7 #13 C8 9 3 3 1 115.035 -0.669 0.015 -0.008 0.300 C8 C7 #13 N3 3 3 9 1 115.035 -0.669 0.029 -0.015 0.300 N2 C8 #14 C7 9 3 3 1 117.236 1.532 0.013 0.015 0.300 C7 C8 #14 N2 3 3 9 1 117.236 1.532 0.029 0.034 0.300 N2 C8 #14 C9 9 3 1 0 126.100 6.312 0.013 0.061 0.300 C9 C8 #14 N2 1 3 9 0 126.100 6.312 0.011 0.050 0.300 C7 C8 #14 C9 3 3 1 2 116.588 1.976 0.029 0.021 0.145 C9 C8 #14 C7 1 3 3 2 116.588 1.976 0.011 0.016 0.303 C8 C9 #15 H9 3 1 5 0 109.206 0.821 0.011 0.003 0.157 H9 C9 #15 C8 5 1 3 0 109.206 0.821 0.000 0.000 0.115 C8 C9 #15 H10 3 1 5 0 110.592 2.207 0.011 0.009 0.157 H10 C9 #15 C8 5 1 3 0 110.592 2.207 0.000 0.000 0.115 C8 C9 #15 H11 3 1 5 0 110.257 1.872 0.011 0.008 0.157 H11 C9 #15 C8 5 1 3 0 110.257 1.872 0.000 0.000 0.115 H9 C9 #15 H10 5 1 5 0 108.994 0.158 0.000 0.000 0.115 H10 C9 #15 H9 5 1 5 0 108.994 0.158 0.000 0.000 0.115 H9 C9 #15 H11 5 1 5 0 109.429 0.593 0.000 0.000 0.115 H11 C9 #15 H9 5 1 5 0 109.429 0.593 0.000 0.000 0.115 H10 C9 #15 H11 5 1 5 0 108.338 -0.498 0.000 0.000 0.115 H11 C9 #15 H10 5 1 5 0 108.338 -0.498 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2421 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C7 #13 3 10 2 3 -2.704 0.002 0.015 C2 N1 C7 C6 #12 3 10 3 2 2.677 0.002 0.015 C6 N1 C7 C2 #8 2 10 3 3 -2.698 0.002 0.015 O1 C2 N1 C3 #9 7 3 10 2 -3.501 0.031 0.116 O1 C2 C3 N1 #4 7 3 2 10 3.279 0.027 0.116 N1 C2 C3 O1 #1 10 3 2 7 -3.237 0.027 0.116 C1 C3 C2 C4 #10 1 2 3 2 -0.649 0.000 0.026 C1 C3 C4 C2 #8 1 2 2 3 0.696 0.000 0.026 C2 C3 C4 C1 #7 3 2 2 1 -0.664 0.000 0.026 C3 C4 C5 H6 #21 2 2 2 5 0.674 0.000 0.013 C3 C4 H6 C5 #11 2 2 5 2 -0.678 0.000 0.013 C5 C4 H6 C3 #9 2 2 5 2 0.654 0.000 0.013 C4 C5 C6 H7 #22 2 2 2 5 1.751 0.001 0.013 C4 C5 H7 C6 #12 2 2 5 2 -1.731 0.001 0.013 C6 C5 H7 C4 #10 2 2 5 2 1.770 0.001 0.013 N1 C6 C5 H8 #23 10 2 2 5 -2.337 0.002 0.020 N1 C6 H8 C5 #11 10 2 5 2 2.226 0.002 0.020 C5 C6 H8 N1 #4 2 2 5 10 -2.283 0.002 0.020 N1 C7 N3 C8 #14 10 3 9 3 -2.371 0.016 0.130 N1 C7 C8 N3 #6 10 3 3 9 2.032 0.012 0.130 N3 C7 C8 N1 #4 9 3 3 10 -2.023 0.012 0.130 N2 C8 C7 C9 #15 9 3 3 1 -2.662 0.020 0.130 N2 C8 C9 C7 #13 9 3 1 3 2.929 0.024 0.130 C7 C8 C9 N2 #5 3 3 1 9 -2.647 0.020 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2070 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #8 N1 #4 C6 7 3 10 2 0 173.818 0.070 0.000 6.000 0.000 O1 C2 #8 N1 #4 C7 7 3 10 3 0 -9.285 0.561 0.733 -0.543 -0.163 O1 C2 #8 C3 #9 C1 7 3 2 1 1 5.538 -0.693 -0.401 2.028 -0.318 O1 C2 #8 C3 #9 C4 7 3 2 2 1 -173.717 0.025 0.362 1.978 0.000 O2 N2 #5 C8 #14 C7 6 9 3 3 0 -177.647 0.027 0.000 16.000 0.000 O2 N2 #5 C8 #14 C9 6 9 3 1 0 -0.942 0.004 0.000 16.000 0.000 O3 N3 #6 C7 #13 N1 6 9 3 10 0 -8.993 0.391 0.000 16.000 0.000 O3 N3 #6 C7 #13 C8 6 9 3 3 0 173.624 0.197 0.000 16.000 0.000 N1 C2 #8 C3 #9 C1 10 3 2 1 1 -178.142 0.001 0.000 2.237 -0.610 N1 C2 #8 C3 #9 C4 10 3 2 2 1 2.603 0.382 0.000 1.599 0.380 N1 C6 #12 C5 #11 C4 10 2 2 2 0 0.981 0.004 0.000 12.000 0.000 N1 C6 #12 C5 #11 H7 10 2 2 5 0 178.935 0.004 0.000 12.000 0.000 N1 C7 #13 C8 #14 N2 10 3 3 9 1 -65.944 0.500 0.000 0.600 0.000 N1 C7 #13 C8 #14 C9 10 3 3 1 1 117.033 0.476 0.000 0.600 0.000 N2 C8 #14 C7 #13 N3 9 3 3 9 1 111.813 0.517 0.000 0.600 0.000 N2 C8 #14 C9 #15 H9 9 3 1 5 0 -72.728 0.397 0.000 0.400 0.300 N2 C8 #14 C9 #15 H10 9 3 1 5 0 167.334 0.051 0.000 0.400 0.300 N2 C8 #14 C9 #15 H11 9 3 1 5 0 47.539 0.249 0.000 0.400 0.300 N3 C7 #13 N1 #4 C2 9 3 10 3 0 146.664 1.812 0.000 6.000 0.000 N3 C7 #13 N1 #4 C6 9 3 10 2 0 -36.433 2.116 0.000 6.000 0.000 N3 C7 #13 C8 #14 C9 9 3 3 1 1 -65.210 0.495 0.000 0.600 0.000 C1 C3 #9 C4 #10 C5 1 2 2 2 0 179.579 0.001 0.000 12.000 0.000 C1 C3 #9 C4 #10 H6 1 2 2 5 0 0.369 0.000 0.000 12.000 0.000 C2 N1 #4 C6 #12 C5 3 10 2 2 0 0.533 0.001 0.000 6.000 0.000 C2 N1 #4 C6 #12 H8 3 10 2 5 0 177.899 0.008 0.000 6.000 0.000 C2 N1 #4 C7 #13 C8 3 10 3 3 2 -35.965 2.069 0.000 6.000 0.000 C2 C3 #9 C1 #7 H3 3 2 1 5 2 -60.710 0.000 0.000 0.000 -0.108 C2 C3 #9 C1 #7 H4 3 2 1 5 2 179.404 0.000 0.000 0.000 -0.108 C2 C3 #9 C1 #7 H5 3 2 1 5 2 59.617 0.000 0.000 0.000 -0.108 C2 C3 #9 C4 #10 C5 3 2 2 2 0 -1.219 0.005 0.000 12.000 0.000 C2 C3 #9 C4 #10 H6 3 2 2 5 0 179.570 0.001 0.000 12.000 0.000 C3 C2 #8 N1 #4 C6 2 3 10 2 2 -2.253 0.009 0.000 6.000 0.000 C3 C2 #8 N1 #4 C7 2 3 10 3 2 174.644 0.052 0.000 6.000 0.000 C3 C4 #10 C5 #11 C6 2 2 2 2 1 -0.578 0.971 0.094 1.621 0.877 C3 C4 #10 C5 #11 H7 2 2 2 5 1 -178.578 0.000 0.317 1.421 -0.870 C4 C3 #9 C1 #7 H3 2 2 1 5 0 118.510 -0.720 0.501 -0.410 -0.535 C4 C3 #9 C1 #7 H4 2 2 1 5 0 -1.376 -0.034 0.501 -0.410 -0.535 C4 C3 #9 C1 #7 H5 2 2 1 5 0 -121.163 -0.714 0.501 -0.410 -0.535 C4 C5 #11 C6 #12 H8 2 2 2 5 0 -176.317 0.050 0.000 12.000 0.000 C5 C6 #12 N1 #4 C7 2 2 10 3 0 -176.339 0.024 0.000 6.000 0.000 C6 N1 #4 C7 #13 C8 2 10 3 3 2 140.939 2.383 0.000 6.000 0.000 C6 C5 #11 C4 #10 H6 2 2 2 5 1 178.661 0.000 0.317 1.421 -0.870 C7 N1 #4 C6 #12 H8 3 10 2 5 0 1.026 0.002 0.000 6.000 0.000 C7 N3 #6 O3 #3 H2 3 9 6 21 0 -176.530 0.013 0.000 3.600 0.000 C7 C8 #14 C9 #15 H9 3 3 1 5 2 103.995 0.372 0.000 0.000 0.446 C7 C8 #14 C9 #15 H10 3 3 1 5 2 -15.942 0.373 0.000 0.000 0.446 C7 C8 #14 C9 #15 H11 3 3 1 5 2 -135.738 0.374 0.000 0.000 0.446 C8 N2 #5 O2 #2 H1 3 9 6 21 0 -178.367 0.003 0.000 3.600 0.000 H6 C4 #10 C5 #11 H7 5 2 2 5 1 0.660 -0.406 -0.406 1.767 0.000 H7 C5 #11 C6 #12 H8 5 2 2 5 0 1.638 0.010 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 12.4325 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 70.263 26.392 55.161 -28.769 32.518 11.352 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.978 -0.053 0.016 -0.069 15.836 3.526 0.076 N1 #4 O2 #2 4.312 -0.045 0.011 -0.056 5.875 3.742 0.071 N1 #4 O3 #3 2.770 1.312 2.309 -0.997 6.816 3.742 0.071 N2 #5 O1 #1 3.287 -0.017 0.270 -0.287 29.101 3.655 0.072 N2 #5 N1 #4 3.023 0.561 1.241 -0.680 9.521 3.841 0.072 N3 #6 O1 #1 3.980 -0.058 0.024 -0.082 24.093 3.655 0.072 N3 #6 N2 #5 3.297 0.045 0.402 -0.357 19.584 3.789 0.072 C1 #7 O1 #1 2.781 1.187 2.105 -0.917 -6.931 3.747 0.067 C1 #7 N1 #4 3.820 -0.069 0.095 -0.164 -2.036 3.914 0.070 C2 #8 O2 #2 4.348 -0.044 0.012 -0.055 -15.666 3.799 0.067 C2 #8 O3 #3 4.019 -0.060 0.032 -0.093 -16.929 3.799 0.067 C2 #8 N2 #5 3.322 0.094 0.481 -0.386 -31.097 3.892 0.069 C2 #8 N3 #6 3.614 -0.049 0.175 -0.224 -21.464 3.892 0.069 C3 #9 N2 #5 4.525 -0.047 0.014 -0.061 4.610 4.015 0.066 C4 #10 O1 #1 3.551 -0.024 0.206 -0.230 5.913 3.916 0.061 C4 #10 N1 #4 2.800 2.772 4.252 -1.480 3.001 4.055 0.068 C5 #11 O1 #1 4.044 -0.058 0.040 -0.099 6.936 3.916 0.061 C5 #11 O3 #3 3.988 -0.062 0.053 -0.115 4.157 3.936 0.063 C5 #11 N3 #6 4.337 -0.056 0.024 -0.080 5.825 4.015 0.066 C5 #11 C1 #7 3.818 -0.052 0.151 -0.204 -1.335 4.075 0.067 C5 #11 C2 #8 2.816 2.857 4.356 -1.499 -8.024 4.095 0.067 C6 #12 O1 #1 3.570 -0.029 0.194 -0.222 1.608 3.916 0.061 C6 #12 O3 #3 2.792 1.913 3.065 -1.152 1.614 3.936 0.063 C6 #12 N2 #5 4.007 -0.066 0.068 -0.135 1.722 4.015 0.066 C6 #12 N3 #6 3.014 1.023 1.873 -0.850 1.710 4.015 0.066 C6 #12 C1 #7 4.285 -0.061 0.035 -0.096 -0.434 4.075 0.067 C6 #12 C3 #9 2.791 4.016 5.885 -1.869 0.445 4.193 0.068 C7 #13 O1 #1 2.799 1.190 2.102 -0.912 -25.414 3.776 0.066 C7 #13 O2 #2 3.647 -0.063 0.113 -0.175 -11.577 3.799 0.067 C7 #13 C3 #9 3.771 -0.041 0.188 -0.229 -4.115 4.095 0.067 C7 #13 C4 #10 4.199 -0.065 0.048 -0.114 -5.978 4.095 0.067 C7 #13 C5 #11 3.657 -0.006 0.273 -0.280 -5.140 4.095 0.067 C8 #14 O1 #1 2.702 1.819 2.961 -1.142 -26.757 3.776 0.066 C8 #14 O3 #3 3.651 -0.063 0.111 -0.174 -8.821 3.799 0.067 C8 #14 C2 #8 2.861 1.803 2.957 -1.153 20.490 3.984 0.068 C8 #14 C3 #9 4.296 -0.062 0.036 -0.098 -3.680 4.095 0.067 C8 #14 C6 #12 3.671 -0.012 0.261 -0.273 -1.068 4.095 0.067 C9 #15 O1 #1 3.069 0.255 0.742 -0.487 -3.702 3.747 0.067 C9 #15 O2 #2 2.691 1.939 3.141 -1.202 -1.868 3.771 0.068 C9 #15 O3 #3 4.313 -0.044 0.012 -0.056 -1.565 3.771 0.068 C9 #15 N1 #4 3.572 -0.034 0.220 -0.254 -0.961 3.914 0.070 C9 #15 N3 #6 3.065 0.481 1.107 -0.626 -2.502 3.867 0.069 C9 #15 C2 #8 3.688 -0.050 0.166 -0.216 3.336 3.961 0.068 H1 #16 C8 #14 3.003 -0.015 0.106 -0.121 12.693 3.299 0.033 H2 #17 C7 #13 3.026 -0.018 0.096 -0.115 16.515 3.299 0.033 H3 #18 O1 #1 2.743 0.088 0.319 -0.231 0.000 3.280 0.036 H3 #18 C2 #8 2.840 0.238 0.509 -0.271 0.000 3.633 0.027 H3 #18 C4 #10 3.205 0.045 0.192 -0.147 0.000 3.793 0.025 H4 #19 C2 #8 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027 H4 #19 C4 #10 2.648 0.896 1.397 -0.501 0.000 3.793 0.025 H5 #20 O1 #1 2.795 0.052 0.258 -0.205 0.000 3.280 0.036 H5 #20 C2 #8 2.830 0.250 0.527 -0.277 0.000 3.633 0.027 H5 #20 C4 #10 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H6 #21 C1 #7 2.755 0.331 0.648 -0.317 1.841 3.599 0.028 H6 #21 C2 #8 3.465 -0.025 0.050 -0.075 6.542 3.633 0.027 H6 #21 C6 #12 3.361 0.002 0.110 -0.108 -0.449 3.793 0.025 H6 #21 H4 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H7 #22 N1 #4 3.378 -0.026 0.058 -0.084 -2.496 3.563 0.030 H7 #22 C2 #8 3.901 -0.023 0.011 -0.034 7.760 3.633 0.027 H7 #22 C3 #9 3.379 -0.001 0.103 -0.104 -1.349 3.793 0.025 H7 #22 H6 #21 2.465 0.063 0.208 -0.145 2.229 2.970 0.022 H8 #23 O3 #3 2.314 1.331 2.065 -0.734 -7.102 3.325 0.035 H8 #23 N3 #6 2.749 0.238 0.530 -0.292 -9.129 3.489 0.031 H8 #23 C2 #8 3.387 -0.020 0.066 -0.087 6.690 3.633 0.027 H8 #23 C3 #9 3.875 -0.024 0.019 -0.043 -1.571 3.793 0.025 H8 #23 C4 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H8 #23 C7 #13 2.608 0.732 1.200 -0.468 7.168 3.633 0.027 H8 #23 H7 #22 2.442 0.076 0.230 -0.154 2.248 2.970 0.022 H9 #24 O2 #2 2.863 0.035 0.222 -0.187 0.000 3.325 0.035 H9 #24 N2 #5 2.906 0.083 0.288 -0.205 0.000 3.489 0.031 H9 #24 N3 #6 3.302 -0.027 0.062 -0.089 0.000 3.489 0.031 H9 #24 C7 #13 3.170 0.015 0.148 -0.133 0.000 3.633 0.027 H10 #25 O1 #1 2.989 -0.017 0.116 -0.133 0.000 3.280 0.036 H10 #25 N1 #4 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030 H10 #25 N2 #5 3.362 -0.030 0.050 -0.079 0.000 3.489 0.031 H10 #25 N3 #6 2.939 0.062 0.252 -0.190 0.000 3.489 0.031 H10 #25 C2 #8 3.619 -0.027 0.029 -0.056 0.000 3.633 0.027 H10 #25 C7 #13 2.609 0.730 1.197 -0.467 0.000 3.633 0.027 H11 #26 O1 #1 2.994 -0.018 0.113 -0.131 0.000 3.280 0.036 H11 #26 O2 #2 2.542 0.424 0.826 -0.402 0.000 3.325 0.035 H11 #26 N2 #5 2.778 0.200 0.474 -0.273 0.000 3.489 0.031 H11 #26 C2 #8 3.880 -0.024 0.012 -0.036 0.000 3.633 0.027 H11 #26 C7 #13 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOSNOO : 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE 9909908401 MOL halgren O E = -155.6897 G = 6.72E-07 MMFF94S New Structure Name/Conformational Index: DOSNOO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5 H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5 C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28 H72 #13 28 O8 #14 32 O9 #15 32 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO H72 #13 HNCO O8 #14 O2S O9 #15 O2S OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000 H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000 C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370 H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000 H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000 C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000 H72 #13 0.000 O8 #14 0.000 O9 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -155.68967 Bond Stretching 0.94512 Angle Bending 4.60571 Out-of-Plane Bending 0.08473 Stretch-Bend -0.45912 Bond Torsion Rotatable Bonds 5.38888 Ring Bonds 4.96263 Total Torsion 10.35151 Nonbonded vdW Repulsion 12.73235 vdW Attraction -9.07111 Net vdW 3.66124 Electrostatic -174.87887 RMS gradient = 4.10E-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 S2 #2 43 18 0 1.673 1.710 -0.037 0.358 3.301 N1 #1 C4 #6 43 20 0 1.484 1.487 -0.003 0.002 3.737 N1 #1 C5 #9 43 3 0 1.391 1.420 -0.029 0.319 4.928 S2 #2 C3 #3 18 20 0 1.777 1.780 -0.003 0.002 3.172 S2 #2 O8 #14 18 32 0 1.443 1.450 -0.007 0.035 10.748 S2 #2 O9 #15 18 32 0 1.443 1.450 -0.007 0.041 10.748 C3 #3 H31 #4 20 5 0 1.092 1.093 -0.001 0.000 4.852 C3 #3 H32 #5 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #3 C4 #6 20 20 0 1.540 1.526 0.014 0.054 3.663 C4 #6 H41 #7 20 5 0 1.097 1.093 0.004 0.005 4.852 C4 #6 H42 #8 20 5 0 1.094 1.093 0.001 0.000 4.852 C5 #9 O6 #10 3 7 0 1.220 1.222 -0.002 0.003 12.950 C5 #9 N7 #11 3 10 0 1.356 1.369 -0.013 0.071 5.829 N7 #11 H71 #12 10 28 0 1.005 1.015 -0.010 0.044 6.663 N7 #11 H72 #13 10 28 0 1.010 1.015 -0.005 0.011 6.663 TOTAL BOND STRAIN ENERGY = 0.9451 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 N1 #1 C4 18 43 20 4 93.165 92.867 0.298 0.003 1.451 S2 N1 #1 C5 18 43 3 0 123.679 121.488 2.191 0.105 1.011 C4 N1 #1 C5 20 43 3 0 121.468 113.913 7.555 1.248 1.053 N1 S2 #2 C3 43 18 20 4 78.037 80.297 -2.260 0.208 1.831 N1 S2 #2 O8 43 18 32 0 111.998 108.548 3.450 0.399 1.569 N1 S2 #2 O9 43 18 32 0 111.002 108.548 2.454 0.204 1.569 C3 S2 #2 O8 20 18 32 0 109.998 109.292 0.706 0.015 1.383 C3 S2 #2 O9 20 18 32 0 110.966 109.292 1.674 0.084 1.383 O8 S2 #2 O9 32 18 32 0 125.069 120.924 4.145 0.574 1.569 S2 C3 #3 H31 18 20 5 0 114.099 111.570 2.529 0.083 0.605 S2 C3 #3 H32 18 20 5 0 112.531 111.570 0.961 0.012 0.605 S2 C3 #3 C4 18 20 20 4 87.321 90.185 -2.864 0.248 1.355 H31 C3 #3 H32 5 20 5 0 110.395 109.107 1.288 0.016 0.439 H31 C3 #3 C4 5 20 20 0 115.668 113.940 1.728 0.036 0.564 H32 C3 #3 C4 5 20 20 0 115.172 113.940 1.232 0.019 0.564 N1 C4 #6 C3 43 20 20 4 91.844 92.879 -1.035 0.030 1.290 N1 C4 #6 H41 43 20 5 0 113.024 111.686 1.338 0.025 0.655 N1 C4 #6 H42 43 20 5 0 113.531 111.686 1.845 0.048 0.655 C3 C4 #6 H41 20 20 5 0 114.127 113.940 0.187 0.000 0.564 C3 C4 #6 H42 20 20 5 0 114.563 113.940 0.623 0.005 0.564 H41 C4 #6 H42 5 20 5 0 109.032 109.107 -0.075 0.000 0.439 N1 C5 #9 O6 43 3 7 0 124.445 124.549 -0.104 0.000 1.163 N1 C5 #9 N7 43 3 10 0 114.750 115.929 -1.179 0.035 1.144 O6 C5 #9 N7 7 3 10 0 120.750 127.152 -6.402 0.851 0.907 C5 N7 #11 H71 3 10 28 0 122.418 120.277 2.141 0.057 0.575 C5 N7 #11 H72 3 10 28 0 117.175 120.277 -3.102 0.124 0.575 H71 N7 #11 H72 28 10 28 0 119.964 115.630 4.334 0.174 0.435 TOTAL ANGLE STRAIN ENERGY = 4.6057 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 N1 #1 C4 18 43 20 4 93.165 0.298 -0.037 -0.014 0.500 C4 N1 #1 S2 20 43 18 4 93.165 0.298 -0.003 -0.001 0.300 S2 N1 #1 C5 18 43 3 0 123.679 2.191 -0.037 -0.103 0.500 C5 N1 #1 S2 3 43 18 0 123.679 2.191 -0.029 -0.048 0.300 C4 N1 #1 C5 20 43 3 0 121.468 7.555 -0.003 -0.016 0.300 C5 N1 #1 C4 3 43 20 0 121.468 7.555 -0.029 -0.166 0.300 N1 S2 #2 C3 43 18 20 4 78.037 -2.260 -0.037 0.064 0.300 C3 S2 #2 N1 20 18 43 4 78.037 -2.260 -0.003 0.005 0.300 N1 S2 #2 O8 43 18 32 0 111.998 3.450 -0.037 -0.091 0.281 O8 S2 #2 N1 32 18 43 0 111.998 3.450 -0.007 -0.022 0.384 N1 S2 #2 O9 43 18 32 0 111.002 2.454 -0.037 -0.065 0.281 O9 S2 #2 N1 32 18 43 0 111.002 2.454 -0.007 -0.017 0.384 C3 S2 #2 O8 20 18 32 0 109.998 0.706 -0.003 -0.002 0.300 O8 S2 #2 C3 32 18 20 0 109.998 0.706 -0.007 -0.004 0.300 C3 S2 #2 O9 20 18 32 0 110.966 1.674 -0.003 -0.004 0.300 O9 S2 #2 C3 32 18 20 0 110.966 1.674 -0.007 -0.009 0.300 O8 S2 #2 O9 32 18 32 0 125.069 4.145 -0.007 -0.028 0.404 O9 S2 #2 O8 32 18 32 0 125.069 4.145 -0.007 -0.031 0.404 S2 C3 #3 H31 18 20 5 0 114.099 2.529 -0.003 -0.007 0.350 H31 C3 #3 S2 5 20 18 0 114.099 2.529 -0.001 0.000 0.050 S2 C3 #3 H32 18 20 5 0 112.531 0.961 -0.003 -0.003 0.350 H32 C3 #3 S2 5 20 18 0 112.531 0.961 0.001 0.000 0.050 S2 C3 #3 C4 18 20 20 4 87.321 -2.864 -0.003 0.011 0.500 C4 C3 #3 S2 20 20 18 4 87.321 -2.864 0.014 -0.031 0.300 H31 C3 #3 H32 5 20 5 0 110.395 1.288 -0.001 -0.001 0.182 H32 C3 #3 H31 5 20 5 0 110.395 1.288 0.001 0.001 0.182 H31 C3 #3 C4 5 20 20 0 115.668 1.728 -0.001 0.000 0.101 C4 C3 #3 H31 20 20 5 0 115.668 1.728 0.014 0.005 0.079 H32 C3 #3 C4 5 20 20 0 115.172 1.232 0.001 0.000 0.101 C4 C3 #3 H32 20 20 5 0 115.172 1.232 0.014 0.004 0.079 N1 C4 #6 C3 43 20 20 4 91.844 -1.035 -0.003 0.002 0.300 C3 C4 #6 N1 20 20 43 4 91.844 -1.035 0.014 -0.011 0.300 N1 C4 #6 H41 43 20 5 0 113.024 1.338 -0.003 -0.003 0.300 H41 C4 #6 N1 5 20 43 0 113.024 1.338 0.004 0.001 0.100 N1 C4 #6 H42 43 20 5 0 113.531 1.845 -0.003 -0.004 0.300 H42 C4 #6 N1 5 20 43 0 113.531 1.845 0.001 0.000 0.100 C3 C4 #6 H41 20 20 5 0 114.127 0.187 0.014 0.001 0.079 H41 C4 #6 C3 5 20 20 0 114.127 0.187 0.004 0.000 0.101 C3 C4 #6 H42 20 20 5 0 114.563 0.623 0.014 0.002 0.079 H42 C4 #6 C3 5 20 20 0 114.563 0.623 0.001 0.000 0.101 H41 C4 #6 H42 5 20 5 0 109.032 -0.075 0.004 0.000 0.182 H42 C4 #6 H41 5 20 5 0 109.032 -0.075 0.001 0.000 0.182 N1 C5 #9 O6 43 3 7 0 124.445 -0.104 -0.029 0.002 0.300 O6 C5 #9 N1 7 3 43 0 124.445 -0.104 -0.002 0.000 0.300 N1 C5 #9 N7 43 3 10 0 114.750 -1.179 -0.029 0.026 0.300 N7 C5 #9 N1 10 3 43 0 114.750 -1.179 -0.013 0.011 0.300 O6 C5 #9 N7 7 3 10 0 120.750 -6.402 -0.002 0.020 0.771 N7 C5 #9 O6 10 3 7 0 120.750 -6.402 -0.013 0.073 0.353 C5 N7 #11 H71 3 10 28 0 122.418 2.141 -0.013 -0.009 0.137 H71 N7 #11 C5 28 10 3 0 122.418 2.141 -0.010 -0.003 0.066 C5 N7 #11 H72 3 10 28 0 117.175 -3.102 -0.013 0.014 0.137 H72 N7 #11 C5 28 10 3 0 117.175 -3.102 -0.005 0.002 0.066 H71 N7 #11 H72 28 10 28 0 119.964 4.334 -0.010 -0.008 0.081 H72 N7 #11 H71 28 10 28 0 119.964 4.334 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4591 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 C4 C5 #9 18 43 20 3 -38.419 0.000 0.000 S2 N1 C5 C4 #6 18 43 3 20 48.211 0.000 0.000 C4 N1 C5 S2 #2 20 43 3 18 -46.673 0.000 0.000 N1 C5 O6 N7 #11 43 3 7 10 -2.468 0.015 0.113 N1 C5 N7 O6 #10 43 3 10 7 2.241 0.012 0.113 O6 C5 N7 N1 #1 7 3 10 43 -2.368 0.014 0.113 C5 N7 H71 H72 #13 3 10 28 28 6.799 0.015 0.015 C5 N7 H72 H71 #12 3 10 28 28 -6.451 0.014 0.015 H71 N7 H72 C5 #9 28 10 28 3 6.625 0.014 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0847 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 S2 #2 C3 #3 H31 43 18 20 5 0 -138.450 0.088 0.000 0.000 0.112 N1 S2 #2 C3 #3 H32 43 18 20 5 0 94.762 0.070 0.000 0.000 0.112 N1 S2 #2 C3 #3 C4 43 18 20 20 4 -21.442 0.080 0.000 0.000 0.112 N1 C4 #6 C3 #3 S2 43 20 20 18 4 23.780 0.000 0.000 0.000 0.000 N1 C4 #6 C3 #3 H31 43 20 20 5 0 139.313 0.153 0.000 0.000 0.200 N1 C4 #6 C3 #3 H32 43 20 20 5 0 -89.914 0.100 0.000 0.000 0.200 N1 C5 #9 N7 #11 H71 43 3 10 28 0 -5.310 0.051 0.000 6.000 0.000 N1 C5 #9 N7 #11 H72 43 3 10 28 0 -177.662 0.010 0.000 6.000 0.000 S2 N1 #1 C4 #6 C3 18 43 20 20 4 -25.377 0.184 0.000 0.000 0.297 S2 N1 #1 C4 #6 H41 18 43 20 5 0 91.885 0.163 0.000 0.000 0.297 S2 N1 #1 C4 #6 H42 18 43 20 5 0 -143.259 0.200 0.000 0.000 0.297 S2 N1 #1 C5 #9 O6 18 43 3 7 0 15.184 -0.625 -0.880 5.091 -0.129 S2 N1 #1 C5 #9 N7 18 43 3 10 0 -167.533 0.210 0.000 4.500 0.000 S2 C3 #3 C4 #6 H41 18 20 20 5 0 -92.528 0.113 0.000 0.000 0.200 S2 C3 #3 C4 #6 H42 18 20 20 5 0 140.775 0.146 0.000 0.000 0.200 C3 S2 #2 N1 #1 C4 20 18 43 20 4 22.308 0.098 0.000 0.000 0.141 C3 S2 #2 N1 #1 C5 20 18 43 3 0 153.999 0.139 0.000 0.000 0.350 C3 C4 #6 N1 #1 C5 20 20 43 3 0 -158.611 0.084 0.000 0.000 0.297 H31 C3 #3 S2 #2 O8 5 20 18 32 0 -29.160 0.058 0.000 0.000 0.112 H31 C3 #3 S2 #2 O9 5 20 18 32 0 113.422 0.109 0.000 0.000 0.112 H31 C3 #3 C4 #6 H41 5 20 20 5 0 23.004 0.288 0.000 0.000 0.424 H31 C3 #3 C4 #6 H42 5 20 20 5 0 -103.692 0.351 0.000 0.000 0.424 H32 C3 #3 S2 #2 O8 5 20 18 32 0 -155.949 0.039 0.000 0.000 0.112 H32 C3 #3 S2 #2 O9 5 20 18 32 0 -13.366 0.099 0.000 0.000 0.112 H32 C3 #3 C4 #6 H41 5 20 20 5 0 153.777 0.170 0.000 0.000 0.424 H32 C3 #3 C4 #6 H42 5 20 20 5 0 27.081 0.244 0.000 0.000 0.424 C4 N1 #1 S2 #2 O8 20 43 18 32 0 -84.636 0.126 0.000 0.000 0.350 C4 N1 #1 S2 #2 O9 20 43 18 32 0 130.393 0.325 0.000 0.000 0.350 C4 N1 #1 C5 #9 O6 20 43 3 7 0 134.238 2.310 0.000 4.500 0.000 C4 N1 #1 C5 #9 N7 20 43 3 10 0 -48.480 2.523 0.000 4.500 0.000 C4 C3 #3 S2 #2 O8 20 20 18 32 0 87.847 0.050 0.000 0.000 0.112 C4 C3 #3 S2 #2 O9 20 20 18 32 0 -129.570 0.105 0.000 0.000 0.112 H41 C4 #6 N1 #1 C5 5 20 43 3 0 -41.350 0.065 0.000 0.000 0.297 H42 C4 #6 N1 #1 C5 5 20 43 3 0 83.506 0.099 0.000 0.000 0.297 C5 N1 #1 S2 #2 O8 3 43 18 32 0 47.056 0.685 0.653 0.254 0.000 C5 N1 #1 S2 #2 O9 3 43 18 32 0 -97.916 0.531 0.653 0.254 0.000 O6 C5 #9 N7 #11 H71 7 3 10 28 0 172.082 0.083 1.168 4.857 -0.341 O6 C5 #9 N7 #11 H72 7 3 10 28 0 -0.270 0.827 1.168 4.857 -0.341 TOTAL TORSION STRAIN ENERGY = 10.3515 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -165.829 3.661 12.732 -9.071 -174.879 5.389 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H31 #4 N1 #1 3.104 0.017 0.163 -0.146 0.000 3.563 0.030 H32 #5 N1 #1 2.719 0.366 0.709 -0.343 0.000 3.563 0.030 H41 #7 S2 #2 2.818 0.550 1.123 -0.573 0.000 3.643 0.054 H41 #7 H31 #4 2.493 0.047 0.182 -0.135 0.000 2.970 0.022 H41 #7 H32 #5 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H42 #8 S2 #2 3.245 -0.002 0.228 -0.230 0.000 3.643 0.054 H42 #8 H31 #4 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022 H42 #8 H32 #5 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 C5 #9 C3 #3 3.505 0.008 0.309 -0.301 6.008 3.961 0.068 C5 #9 H41 #7 2.756 0.368 0.697 -0.329 0.000 3.633 0.027 C5 #9 H42 #8 3.025 0.074 0.255 -0.181 0.000 3.633 0.027 O6 #10 S2 #2 3.049 0.681 1.739 -1.058 -61.331 3.784 0.130 O6 #10 C3 #3 4.297 -0.043 0.011 -0.054 -4.311 3.747 0.067 O6 #10 C4 #6 3.543 -0.057 0.135 -0.192 -12.131 3.747 0.067 N7 #11 S2 #2 3.890 -0.138 0.166 -0.304 -67.714 3.945 0.138 N7 #11 C3 #3 4.257 -0.057 0.023 -0.080 -6.106 3.914 0.070 N7 #11 C4 #6 2.920 1.168 2.100 -0.932 -20.598 3.914 0.070 N7 #11 H41 #7 3.055 0.035 0.197 -0.162 0.000 3.563 0.030 N7 #11 H42 #8 2.998 0.062 0.244 -0.183 0.000 3.563 0.030 H71 #12 N1 #1 2.514 -0.017 0.027 -0.043 -24.489 2.602 0.017 H71 #12 C4 #6 2.717 0.097 0.320 -0.223 13.631 3.276 0.033 H71 #12 H42 #8 2.431 0.012 0.116 -0.104 0.000 2.792 0.021 H72 #13 O6 #10 2.446 -0.019 0.019 -0.038 -21.043 2.443 0.019 O8 #14 H31 #4 2.802 0.094 0.322 -0.228 0.000 3.368 0.034 O8 #14 H32 #5 3.549 -0.031 0.017 -0.049 0.000 3.368 0.034 O8 #14 C4 #6 2.981 0.555 1.216 -0.661 -16.399 3.795 0.069 O8 #14 H41 #7 2.969 0.008 0.164 -0.157 0.000 3.368 0.034 O8 #14 C5 #9 3.151 0.230 0.710 -0.480 -43.814 3.823 0.068 O8 #14 O6 #10 3.153 0.007 0.341 -0.334 38.413 3.559 0.076 O8 #14 N7 #11 4.359 -0.045 0.011 -0.055 39.163 3.767 0.072 O9 #15 H31 #4 3.373 -0.034 0.034 -0.068 0.000 3.368 0.034 O9 #15 H32 #5 2.747 0.144 0.403 -0.259 0.000 3.368 0.034 O9 #15 C4 #6 3.429 -0.023 0.245 -0.267 -14.286 3.795 0.069 O9 #15 C5 #9 3.514 -0.040 0.196 -0.236 -39.346 3.823 0.068 O9 #15 O6 #10 3.689 -0.072 0.048 -0.120 32.908 3.559 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOTNIJ : N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) 9909908401 MOL halgren O E = 40.6826 G = 9.38E-07 MMFF94S New Structure Name/Conformational Index: DOTNIJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3 C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5 H3C #17 5 H4C #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC H3C #17 HC H4C #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060 H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380 C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060 H3C #17 0.150 H4C #18 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000 C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000 H3C #17 0.000 H4C #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.68258 Bond Stretching 2.78537 Angle Bending 3.89555 Out-of-Plane Bending 0.06940 Stretch-Bend 0.93323 Bond Torsion Rotatable Bonds 16.20540 Ring Bonds 0.03410 Total Torsion 16.23950 Nonbonded vdW Repulsion 52.48240 vdW Attraction -25.02157 Net vdW 27.46082 Electrostatic -10.70128 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 ---------------------------------------------------------------------------------------- S1 #1 C1 #3 16 3 0 1.675 1.665 0.010 0.035 4.735 N1 #2 C1 #3 10 3 0 1.401 1.369 0.032 0.404 5.829 N1 #2 C2 #4 10 37 0 1.435 1.395 0.040 0.575 5.482 N1 #2 C1C #12 10 3 0 1.401 1.369 0.032 0.407 5.829 C1 #3 H1 #8 3 5 0 1.104 1.101 0.003 0.003 4.650 C2 #4 C3 #5 37 37 0 1.402 1.374 0.028 0.308 5.573 C2 #4 C3C #13 37 37 0 1.403 1.374 0.029 0.308 5.573 C3 #5 C4 #6 37 37 0 1.397 1.374 0.023 0.208 5.573 C3 #5 H3 #9 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.393 1.374 0.019 0.136 5.573 C4 #6 H4 #10 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #7 H5 #11 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #7 C4C #14 37 37 0 1.393 1.374 0.019 0.137 5.573 C1C #12 S1C #15 3 16 0 1.675 1.665 0.010 0.035 4.735 C1C #12 H1C #16 3 5 0 1.104 1.101 0.003 0.003 4.650 C3C #13 C4C #14 37 37 0 1.397 1.374 0.023 0.208 5.573 C3C #13 H3C #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C4C #14 H4C #18 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.7854 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C2 3 10 37 0 121.180 118.596 2.584 0.147 1.023 C1 N1 #2 C1C 3 10 3 0 117.648 120.274 -2.626 0.109 0.709 C2 N1 #2 C1C 37 10 3 0 121.172 118.596 2.576 0.146 1.023 S1 C1 #3 N1 16 3 10 0 130.162 123.150 7.012 1.030 1.005 S1 C1 #3 H1 16 3 5 0 118.153 124.405 -6.252 0.467 0.522 N1 C1 #3 H1 10 3 5 0 111.646 111.761 -0.115 0.000 0.874 N1 C2 #4 C3 10 37 37 0 120.645 117.918 2.727 0.164 1.025 N1 C2 #4 C3C 10 37 37 0 120.652 117.918 2.734 0.165 1.025 C3 C2 #4 C3C 37 37 37 0 118.703 119.977 -1.274 0.024 0.669 C2 C3 #5 C4 37 37 37 0 120.608 119.977 0.631 0.006 0.669 C2 C3 #5 H3 37 37 5 0 120.886 120.571 0.315 0.001 0.563 C4 C3 #5 H3 37 37 5 0 118.490 120.571 -2.081 0.054 0.563 C3 C4 #6 C5 37 37 37 0 120.091 119.977 0.114 0.000 0.669 C3 C4 #6 H4 37 37 5 0 119.912 120.571 -0.659 0.005 0.563 C5 C4 #6 H4 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C4 C5 #7 H5 37 37 5 0 120.052 120.571 -0.519 0.003 0.563 C4 C5 #7 C4C 37 37 37 0 119.900 119.977 -0.077 0.000 0.669 H5 C5 #7 C4C 5 37 37 0 120.048 120.571 -0.523 0.003 0.563 N1 C1C #12 S1C 10 3 16 0 130.158 123.150 7.008 1.029 1.005 N1 C1C #12 H1C 10 3 5 0 111.641 111.761 -0.120 0.000 0.874 S1C C1C #12 H1C 16 3 5 0 118.162 124.405 -6.243 0.465 0.522 C2 C3C #13 C4C 37 37 37 0 120.606 119.977 0.629 0.006 0.669 C2 C3C #13 H3C 37 37 5 0 120.883 120.571 0.312 0.001 0.563 C4C C3C #13 H3C 37 37 5 0 118.495 120.571 -2.076 0.054 0.563 C5 C4C #14 C3C 37 37 37 0 120.092 119.977 0.115 0.000 0.669 C5 C4C #14 H4C 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C3C C4C #14 H4C 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 3.8956 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C2 3 10 37 0 121.180 2.584 0.032 0.062 0.300 C2 N1 #2 C1 37 10 3 0 121.180 2.584 0.040 0.077 0.300 C1 N1 #2 C1C 3 10 3 0 117.648 -2.626 0.032 0.046 -0.219 C1C N1 #2 C1 3 10 3 0 117.648 -2.626 0.032 0.046 -0.219 C2 N1 #2 C1C 37 10 3 0 121.172 2.576 0.040 0.077 0.300 C1C N1 #2 C2 3 10 37 0 121.172 2.576 0.032 0.062 0.300 S1 C1 #3 N1 16 3 10 0 130.162 7.012 0.010 0.091 0.500 N1 C1 #3 S1 10 3 16 0 130.162 7.012 0.032 0.169 0.300 S1 C1 #3 H1 16 3 5 0 118.153 -6.252 0.010 -0.057 0.350 H1 C1 #3 S1 5 3 16 0 118.153 -6.252 0.003 -0.002 0.050 N1 C1 #3 H1 10 3 5 0 111.646 -0.115 0.032 -0.006 0.619 H1 C1 #3 N1 5 3 10 0 111.646 -0.115 0.003 0.000 0.169 N1 C2 #4 C3 10 37 37 0 120.645 2.727 0.040 0.082 0.300 C3 C2 #4 N1 37 37 10 0 120.645 2.727 0.028 0.059 0.300 N1 C2 #4 C3C 10 37 37 0 120.652 2.734 0.040 0.082 0.300 C3C C2 #4 N1 37 37 10 0 120.652 2.734 0.029 0.059 0.300 C3 C2 #4 C3C 37 37 37 0 118.703 -1.274 0.028 0.037 -0.411 C3C C2 #4 C3 37 37 37 0 118.703 -1.274 0.029 0.037 -0.411 C2 C3 #5 C4 37 37 37 0 120.608 0.631 0.028 -0.019 -0.411 C4 C3 #5 C2 37 37 37 0 120.608 0.631 0.023 -0.015 -0.411 C2 C3 #5 H3 37 37 5 0 120.886 0.315 0.028 0.006 0.250 H3 C3 #5 C2 5 37 37 0 120.886 0.315 0.003 0.001 0.279 C4 C3 #5 H3 37 37 5 0 118.490 -2.081 0.023 -0.030 0.250 H3 C3 #5 C4 5 37 37 0 118.490 -2.081 0.003 -0.005 0.279 C3 C4 #6 C5 37 37 37 0 120.091 0.114 0.023 -0.003 -0.411 C5 C4 #6 C3 37 37 37 0 120.091 0.114 0.019 -0.002 -0.411 C3 C4 #6 H4 37 37 5 0 119.912 -0.659 0.023 -0.010 0.250 H4 C4 #6 C3 5 37 37 0 119.912 -0.659 0.003 -0.001 0.279 C5 C4 #6 H4 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250 H4 C4 #6 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C4 C5 #7 H5 37 37 5 0 120.052 -0.519 0.019 -0.006 0.250 H5 C5 #7 C4 5 37 37 0 120.052 -0.519 0.003 -0.001 0.279 C4 C5 #7 C4C 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411 C4C C5 #7 C4 37 37 37 0 119.900 -0.077 0.019 0.002 -0.411 H5 C5 #7 C4C 5 37 37 0 120.048 -0.523 0.003 -0.001 0.279 C4C C5 #7 H5 37 37 5 0 120.048 -0.523 0.019 -0.006 0.250 N1 C1C #12 S1C 10 3 16 0 130.158 7.008 0.032 0.170 0.300 S1C C1C #12 N1 16 3 10 0 130.158 7.008 0.010 0.090 0.500 N1 C1C #12 H1C 10 3 5 0 111.641 -0.120 0.032 -0.006 0.619 H1C C1C #12 N1 5 3 10 0 111.641 -0.120 0.003 0.000 0.169 S1C C1C #12 H1C 16 3 5 0 118.162 -6.243 0.010 -0.056 0.350 H1C C1C #12 S1C 5 3 16 0 118.162 -6.243 0.003 -0.002 0.050 C2 C3C #13 C4C 37 37 37 0 120.606 0.629 0.029 -0.019 -0.411 C4C C3C #13 C2 37 37 37 0 120.606 0.629 0.023 -0.015 -0.411 C2 C3C #13 H3C 37 37 5 0 120.883 0.312 0.029 0.006 0.250 H3C C3C #13 C2 5 37 37 0 120.883 0.312 0.003 0.001 0.279 C4C C3C #13 H3C 37 37 5 0 118.495 -2.076 0.023 -0.030 0.250 H3C C3C #13 C4C 5 37 37 0 118.495 -2.076 0.003 -0.004 0.279 C5 C4C #14 C3C 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411 C3C C4C #14 C5 37 37 37 0 120.092 0.115 0.023 -0.003 -0.411 C5 C4C #14 H4C 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250 H4C C4C #14 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C3C C4C #14 H4C 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250 H4C C4C #14 C3C 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9332 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C1C #12 3 10 37 3 0.000 0.000 0.015 C1 N1 C1C C2 #4 3 10 3 37 0.000 0.000 0.015 C2 N1 C1C C1 #3 37 10 3 3 0.000 0.000 0.015 S1 C1 N1 H1 #8 16 3 10 5 2.185 0.014 0.130 S1 C1 H1 N1 #2 16 3 5 10 -1.894 0.010 0.130 N1 C1 H1 S1 #1 10 3 5 16 1.797 0.009 0.130 N1 C2 C3 C3C #13 10 37 37 37 0.000 0.000 0.035 N1 C2 C3C C3 #5 10 37 37 37 0.000 0.000 0.035 C3 C2 C3C N1 #2 37 37 37 10 0.000 0.000 0.035 C2 C3 C4 H3 #9 37 37 37 5 1.274 0.001 0.015 C2 C3 H3 C4 #6 37 37 5 37 -1.278 0.001 0.015 C4 C3 H3 C2 #4 37 37 5 37 1.248 0.001 0.015 C3 C4 C5 H4 #10 37 37 37 5 0.158 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 -0.157 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.157 0.000 0.015 C4 C5 H5 C4C #14 37 37 5 37 0.000 0.000 0.015 C4 C5 C4C H5 #11 37 37 37 5 0.000 0.000 0.015 H5 C5 C4C C4 #6 5 37 37 37 0.000 0.000 0.015 N1 C1C S1C H1C #16 10 3 16 5 -2.189 0.014 0.130 N1 C1C H1C S1C #15 10 3 5 16 1.800 0.009 0.130 S1C C1C H1C N1 #2 16 3 5 10 -1.897 0.010 0.130 C2 C3C C4C H3C #17 37 37 37 5 1.280 0.001 0.015 C2 C3C H3C C4C #14 37 37 5 37 -1.284 0.001 0.015 C4C C3C H3C C2 #4 37 37 5 37 1.253 0.001 0.015 C5 C4C C3C H4C #18 37 37 37 5 -0.157 0.000 0.015 C5 C4C H4C C3C #13 37 37 5 37 0.157 0.000 0.015 C3C C4C H4C C5 #7 37 37 5 37 -0.156 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0694 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #2 C2 16 3 10 37 0 11.330 0.232 0.000 6.000 0.000 S1 C1 #3 N1 #2 C1C 16 3 10 3 0 -168.665 0.232 0.000 6.000 0.000 N1 C2 #4 C3 #5 C4 10 37 37 37 0 179.986 0.000 0.000 7.000 0.000 N1 C2 #4 C3 #5 H3 10 37 37 5 0 1.471 0.005 0.000 7.000 0.000 N1 C2 #4 C3C #13 C4C 10 37 37 37 0 179.979 0.000 0.000 7.000 0.000 N1 C2 #4 C3C #13 H3C 10 37 37 5 0 1.470 0.005 0.000 7.000 0.000 C1 N1 #2 C2 #4 C3 3 10 37 37 0 53.936 3.921 0.000 6.000 0.000 C1 N1 #2 C2 #4 C3C 3 10 37 37 0 -126.060 3.921 0.000 6.000 0.000 C1 N1 #2 C1C #12 S1C 3 10 3 16 0 -168.667 0.232 0.000 6.000 0.000 C1 N1 #2 C1C #12 H1C 3 10 3 5 0 8.978 -0.348 -0.705 5.383 0.234 C2 N1 #2 C1 #3 H1 37 10 3 5 0 -171.021 0.146 0.000 6.000 0.000 C2 N1 #2 C1C #12 S1C 37 10 3 16 0 11.338 0.232 0.000 6.000 0.000 C2 N1 #2 C1C #12 H1C 37 10 3 5 0 -171.017 0.146 0.000 6.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000 C2 C3C #13 C4C #14 C5 37 37 37 37 0 0.034 0.000 0.000 7.000 0.000 C2 C3C #13 C4C #14 H4C 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000 C3 C2 #4 N1 #2 C1C 37 37 10 3 0 -126.069 3.920 0.000 6.000 0.000 C3 C2 #4 C3C #13 C4C 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000 C3 C2 #4 C3C #13 H3C 37 37 37 5 0 -178.526 0.005 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 179.990 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C4C 37 37 37 37 0 -0.019 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 C3C 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000 C4 C5 #7 C4C #14 C3C 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000 C4 C5 #7 C4C #14 H4C 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.585 0.004 0.000 7.000 0.000 C5 C4C #14 C3C #13 H3C 37 37 37 5 0 178.578 0.004 0.000 7.000 0.000 H1 C1 #3 N1 #2 C1C 5 3 10 3 0 8.984 -0.348 -0.705 5.383 0.234 H3 C3 #5 C2 #4 C3C 5 37 37 37 0 -178.532 0.005 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 -1.233 0.003 0.000 7.000 0.000 H4 C4 #6 C5 #7 H5 5 37 37 5 0 -0.192 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #7 C4C 5 37 37 37 0 179.799 0.000 0.000 7.000 0.000 H5 C5 #7 C4C #14 C3C 5 37 37 37 0 179.976 0.000 0.000 7.000 0.000 H5 C5 #7 C4C #14 H4C 5 37 37 5 0 -0.205 0.000 0.000 7.000 0.000 C1C N1 #2 C2 #4 C3C 3 10 37 37 0 53.934 3.921 0.000 6.000 0.000 H3C C3C #13 C4C #14 H4C 5 37 37 5 0 -1.241 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 16.2395 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 32.965 27.461 52.482 -25.022 -10.701 16.205 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S1 #1 3.234 3.022 5.060 -2.039 -3.372 4.459 0.128 C3 #5 S1 #1 3.366 1.825 3.404 -1.579 5.541 4.459 0.128 C3 #5 C1 #3 3.075 1.026 1.882 -0.856 -4.543 4.095 0.067 C4 #6 S1 #1 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128 C4 #6 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068 C4 #6 C1 #3 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067 C5 #7 S1 #1 5.254 -0.072 0.015 -0.087 3.569 4.459 0.128 C5 #7 N1 #2 4.244 -0.063 0.038 -0.101 2.749 4.055 0.068 C5 #7 C2 #4 2.810 3.760 5.550 -1.790 -1.528 4.193 0.068 H1 #8 C2 #4 3.400 -0.004 0.096 -0.100 0.507 3.793 0.025 H1 #8 C3 #5 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025 H3 #9 S1 #1 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038 H3 #9 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030 H3 #9 C1 #3 2.943 0.130 0.346 -0.215 6.324 3.633 0.027 H3 #9 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H4 #10 C2 #4 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025 H4 #10 H3 #9 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 H5 #11 C2 #4 3.897 -0.024 0.017 -0.041 1.477 3.793 0.025 H5 #11 C3 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #11 H4 #10 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 C1C #12 S1 #1 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120 C1C #12 C3 #5 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067 C1C #12 H1 #8 2.474 1.295 1.949 -0.654 2.250 3.633 0.027 C1C #12 H3 #9 3.831 -0.025 0.014 -0.039 4.878 3.633 0.027 C3C #13 S1 #1 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128 C3C #13 C1 #3 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067 C3C #13 C4 #6 2.788 4.059 5.941 -1.882 1.975 4.193 0.068 C3C #13 H3 #9 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 C3C #13 H4 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 C3C #13 H5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 C3C #13 C1C #12 3.075 1.026 1.881 -0.856 -4.543 4.095 0.067 C4C #14 S1 #1 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128 C4C #14 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068 C4C #14 C3 #5 2.788 4.059 5.941 -1.882 1.975 4.193 0.068 C4C #14 H3 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 C4C #14 H4 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 C4C #14 C1C #12 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067 S1C #15 S1 #1 5.569 -0.141 0.026 -0.167 8.534 4.666 0.268 S1C #15 C1 #3 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120 S1C #15 C2 #4 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128 S1C #15 C3 #5 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128 S1C #15 C4 #6 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128 S1C #15 C5 #7 5.254 -0.072 0.015 -0.087 3.569 4.459 0.128 S1C #15 H1 #8 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038 S1C #15 C3C #13 3.366 1.826 3.405 -1.579 5.541 4.459 0.128 S1C #15 C4C #14 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128 H1C #16 S1 #1 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038 H1C #16 C1 #3 2.474 1.295 1.949 -0.654 2.250 3.633 0.027 H1C #16 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025 H1C #16 H1 #8 2.070 0.800 1.244 -0.444 0.564 2.970 0.022 H1C #16 C3C #13 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025 H3C #17 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030 H3C #17 C1 #3 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027 H3C #17 C3 #5 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H3C #17 C4 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3C #17 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H3C #17 C1C #12 2.943 0.130 0.346 -0.215 6.324 3.633 0.027 H3C #17 S1C #15 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038 H4C #18 C2 #4 3.415 -0.006 0.091 -0.097 1.262 3.793 0.025 H4C #18 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4C #18 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4C #18 H5 #11 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4C #18 H3C #17 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOTVEN : 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE 9909908401 MOL halgren O E = -218.7225 G = 7.88E-07 MMFF94S New Structure Name/Conformational Index: DOTVEN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1 C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32 O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5 H4 #13 28 H5 #14 28 H2 #15 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC H4 #13 HNSO H5 #14 HNCN H2 #15 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122 C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650 O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000 H4 #13 0.420 H5 #14 0.400 H2 #15 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000 O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H2 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -218.72250 Bond Stretching 1.81978 Angle Bending 6.57693 Out-of-Plane Bending 0.08442 Stretch-Bend 0.43425 Bond Torsion Rotatable Bonds 0.76382 Ring Bonds 7.91226 Total Torsion 8.67608 Nonbonded vdW Repulsion 16.57291 vdW Attraction -10.14759 Net vdW 6.42532 Electrostatic -242.73929 RMS gradient = 6.24E-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 #2 18 43 0 1.648 1.710 -0.062 1.042 3.301 S1 #1 N6 #6 18 9 0 1.614 1.626 -0.012 0.045 4.465 S1 #1 O11 #7 18 32 0 1.446 1.450 -0.004 0.012 10.748 S1 #1 O12 #8 18 32 0 1.445 1.450 -0.005 0.023 10.748 N2 #2 C3 #3 43 3 0 1.388 1.420 -0.032 0.376 4.928 N2 #2 H4 #13 43 28 0 1.013 1.028 -0.015 0.103 6.265 C3 #3 C4 #4 3 1 0 1.502 1.492 0.010 0.029 4.190 C3 #3 O7 #9 3 7 0 1.223 1.222 0.001 0.001 12.950 C4 #4 C5 #5 1 3 0 1.514 1.492 0.022 0.136 4.190 C4 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H2 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 N6 #6 3 9 0 1.296 1.290 0.006 0.022 10.077 C5 #5 N8 #10 3 40 0 1.366 1.370 -0.004 0.005 6.110 N8 #10 H1 #11 40 28 0 1.015 1.018 -0.003 0.005 6.576 N8 #10 H5 #14 40 28 0 1.012 1.018 -0.006 0.016 6.576 TOTAL BOND STRAIN ENERGY = 1.8198 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 S1 #1 N6 43 18 9 0 105.718 109.227 -3.509 0.366 1.323 N2 S1 #1 O11 43 18 32 0 105.730 108.548 -2.818 0.278 1.569 N2 S1 #1 O12 43 18 32 0 105.661 108.548 -2.887 0.292 1.569 N6 S1 #1 O11 9 18 32 0 108.580 109.945 -1.365 0.065 1.583 N6 S1 #1 O12 9 18 32 0 109.477 109.945 -0.468 0.008 1.583 O11 S1 #1 O12 32 18 32 0 120.627 120.924 -0.297 0.003 1.569 S1 N2 #2 C3 18 43 3 0 120.913 121.488 -0.575 0.007 1.011 S1 N2 #2 H4 18 43 28 0 117.175 116.881 0.294 0.001 0.628 C3 N2 #2 H4 3 43 28 0 121.032 117.464 3.568 0.170 0.626 N2 C3 #3 C4 43 3 1 0 116.438 113.731 2.707 0.165 1.046 N2 C3 #3 O7 43 3 7 0 120.436 124.549 -4.113 0.444 1.163 C4 C3 #3 O7 1 3 7 0 123.056 124.410 -1.354 0.038 0.938 C3 C4 #4 C5 3 1 3 0 113.423 111.746 1.677 0.059 0.974 C3 C4 #4 H3 3 1 5 0 108.439 108.385 0.054 0.000 0.650 C3 C4 #4 H2 3 1 5 0 108.630 108.385 0.245 0.001 0.650 C5 C4 #4 H3 3 1 5 0 109.431 108.385 1.046 0.015 0.650 C5 C4 #4 H2 3 1 5 0 108.462 108.385 0.077 0.000 0.650 H3 C4 #4 H2 5 1 5 0 108.338 108.836 -0.498 0.003 0.516 C4 C5 #5 N6 1 3 9 0 123.602 119.788 3.814 0.304 0.978 C4 C5 #5 N8 1 3 40 0 117.839 118.457 -0.618 0.008 0.979 N6 C5 #5 N8 9 3 40 0 118.538 128.078 -9.540 1.796 0.844 S1 N6 #6 C5 18 9 3 0 118.430 114.743 3.687 0.350 1.205 C5 N8 #10 H1 3 40 28 0 118.467 114.808 3.659 0.200 0.700 C5 N8 #10 H5 3 40 28 0 123.787 114.808 8.979 1.160 0.700 H1 N8 #10 H5 28 40 28 0 117.702 109.160 8.542 0.842 0.560 TOTAL ANGLE STRAIN ENERGY = 6.5769 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 S1 #1 N6 43 18 9 0 105.718 -3.509 -0.062 0.165 0.300 N6 S1 #1 N2 9 18 43 0 105.718 -3.509 -0.012 0.031 0.300 N2 S1 #1 O11 43 18 32 0 105.730 -2.818 -0.062 0.124 0.281 O11 S1 #1 N2 32 18 43 0 105.730 -2.818 -0.004 0.010 0.384 N2 S1 #1 O12 43 18 32 0 105.661 -2.887 -0.062 0.127 0.281 O12 S1 #1 N2 32 18 43 0 105.661 -2.887 -0.005 0.015 0.384 N6 S1 #1 O11 9 18 32 0 108.580 -1.365 -0.012 0.012 0.300 O11 S1 #1 N6 32 18 9 0 108.580 -1.365 -0.004 0.004 0.300 N6 S1 #1 O12 9 18 32 0 109.477 -0.468 -0.012 0.004 0.300 O12 S1 #1 N6 32 18 9 0 109.477 -0.468 -0.005 0.002 0.300 O11 S1 #1 O12 32 18 32 0 120.627 -0.297 -0.004 0.001 0.404 O12 S1 #1 O11 32 18 32 0 120.627 -0.297 -0.005 0.002 0.404 S1 N2 #2 C3 18 43 3 0 120.913 -0.575 -0.062 0.045 0.500 C3 N2 #2 S1 3 43 18 0 120.913 -0.575 -0.032 0.014 0.300 S1 N2 #2 H4 18 43 28 0 117.175 0.294 -0.062 -0.016 0.350 H4 N2 #2 S1 28 43 18 0 117.175 0.294 -0.015 -0.001 0.050 C3 N2 #2 H4 3 43 28 0 121.032 3.568 -0.032 -0.085 0.300 H4 N2 #2 C3 28 43 3 0 121.032 3.568 -0.015 -0.013 0.100 N2 C3 #3 C4 43 3 1 0 116.438 2.707 -0.032 -0.064 0.300 C4 C3 #3 N2 1 3 43 0 116.438 2.707 0.010 0.020 0.300 N2 C3 #3 O7 43 3 7 0 120.436 -4.113 -0.032 0.098 0.300 O7 C3 #3 N2 7 3 43 0 120.436 -4.113 0.001 -0.004 0.300 C4 C3 #3 O7 1 3 7 0 123.056 -1.354 0.010 -0.005 0.154 O7 C3 #3 C4 7 3 1 0 123.056 -1.354 0.001 -0.003 0.856 C3 C4 #4 C5 3 1 3 0 113.423 1.677 0.010 0.012 0.300 C5 C4 #4 C3 3 1 3 0 113.423 1.677 0.022 0.027 0.300 C3 C4 #4 H3 3 1 5 0 108.439 0.054 0.010 0.000 0.157 H3 C4 #4 C3 5 1 3 0 108.439 0.054 0.002 0.000 0.115 C3 C4 #4 H2 3 1 5 0 108.630 0.245 0.010 0.001 0.157 H2 C4 #4 C3 5 1 3 0 108.630 0.245 0.002 0.000 0.115 C5 C4 #4 H3 3 1 5 0 109.431 1.046 0.022 0.009 0.157 H3 C4 #4 C5 5 1 3 0 109.431 1.046 0.002 0.001 0.115 C5 C4 #4 H2 3 1 5 0 108.462 0.077 0.022 0.001 0.157 H2 C4 #4 C5 5 1 3 0 108.462 0.077 0.002 0.000 0.115 H3 C4 #4 H2 5 1 5 0 108.338 -0.498 0.002 0.000 0.115 H2 C4 #4 H3 5 1 5 0 108.338 -0.498 0.002 0.000 0.115 C4 C5 #5 N6 1 3 9 0 123.602 3.814 0.022 0.062 0.300 N6 C5 #5 C4 9 3 1 0 123.602 3.814 0.006 0.016 0.300 C4 C5 #5 N8 1 3 40 0 117.839 -0.618 0.022 -0.010 0.300 N8 C5 #5 C4 40 3 1 0 117.839 -0.618 -0.004 0.002 0.300 N6 C5 #5 N8 9 3 40 0 118.538 -9.540 0.006 -0.091 0.680 N8 C5 #5 N6 40 3 9 0 118.538 -9.540 -0.004 0.022 0.260 S1 N6 #6 C5 18 9 3 0 118.430 3.687 -0.012 -0.054 0.500 C5 N6 #6 S1 3 9 18 0 118.430 3.687 0.006 0.016 0.300 C5 N8 #10 H1 3 40 28 0 118.467 3.659 -0.004 -0.007 0.228 H1 N8 #10 C5 28 40 3 0 118.467 3.659 -0.003 -0.003 0.104 C5 N8 #10 H5 3 40 28 0 123.787 8.979 -0.004 -0.018 0.228 H5 N8 #10 C5 28 40 3 0 123.787 8.979 -0.006 -0.013 0.104 H1 N8 #10 H5 28 40 28 0 117.702 8.542 -0.003 -0.007 0.094 H5 N8 #10 H1 28 40 28 0 117.702 8.542 -0.006 -0.012 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4343 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N2 C3 H4 #13 18 43 3 28 9.445 0.000 0.000 S1 N2 H4 C3 #3 18 43 28 3 -9.106 0.000 0.000 C3 N2 H4 S1 #1 3 43 28 18 9.457 0.000 0.000 N2 C3 C4 O7 #9 43 3 1 7 2.543 0.018 0.129 N2 C3 O7 C4 #4 43 3 7 1 -2.641 0.020 0.129 C4 C3 O7 N2 #2 1 3 7 43 2.717 0.021 0.129 C4 C5 N6 N8 #10 1 3 9 40 1.467 0.006 0.130 C4 C5 N8 N6 #6 1 3 40 9 -1.382 0.005 0.130 N6 C5 N8 C4 #4 9 3 40 1 1.391 0.006 0.130 C5 N8 H1 H5 #14 3 40 28 28 2.036 0.003 0.030 C5 N8 H5 H1 #11 3 40 28 28 -2.153 0.003 0.030 H1 N8 H5 C5 #5 28 40 28 3 2.021 0.003 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0844 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #2 C3 #3 C4 18 43 3 1 0 4.184 1.958 1.712 3.309 0.233 S1 N2 #2 C3 #3 O7 18 43 3 7 0 -172.867 0.071 -0.880 5.091 -0.129 S1 N6 #6 C5 #5 C4 18 9 3 1 0 0.318 0.000 0.000 16.000 0.000 S1 N6 #6 C5 #5 N8 18 9 3 40 0 178.648 0.009 0.000 16.000 0.000 N2 S1 #1 N6 #6 C5 43 18 9 3 0 34.271 0.000 0.000 0.000 0.000 N2 C3 #3 C4 #4 C5 43 3 1 3 0 33.296 0.245 0.000 0.400 0.300 N2 C3 #3 C4 #4 H3 43 3 1 5 0 155.074 0.315 0.000 1.027 0.360 N2 C3 #3 C4 #4 H2 43 3 1 5 0 -87.384 1.180 0.000 1.027 0.360 C3 N2 #2 S1 #1 N6 3 43 18 9 0 -37.049 0.112 0.000 0.000 0.350 C3 N2 #2 S1 #1 O11 3 43 18 32 0 77.984 0.637 0.653 0.254 0.000 C3 N2 #2 S1 #1 O12 3 43 18 32 0 -153.066 0.088 0.653 0.254 0.000 C3 C4 #4 C5 #5 N6 3 1 3 9 0 -37.812 0.241 0.000 0.400 0.300 C3 C4 #4 C5 #5 N8 3 1 3 40 0 143.847 0.337 0.000 0.400 0.300 C4 C3 #3 N2 #2 H4 1 3 43 28 0 173.143 0.030 -0.414 4.168 -0.875 C4 C5 #5 N8 #10 H1 1 3 40 28 0 178.354 0.003 0.000 3.900 0.000 C4 C5 #5 N8 #10 H5 1 3 40 28 0 0.803 0.001 0.000 3.900 0.000 C5 C4 #4 C3 #3 O7 3 1 3 7 0 -149.738 0.304 0.000 0.400 0.400 C5 N6 #6 S1 #1 O11 3 9 18 32 0 -78.791 0.000 0.000 0.000 0.000 C5 N6 #6 S1 #1 O12 3 9 18 32 0 147.661 0.000 0.000 0.000 0.000 N6 S1 #1 N2 #2 H4 9 18 43 28 0 153.581 0.142 0.000 0.000 0.350 N6 C5 #5 C4 #4 H3 9 3 1 5 0 -159.034 0.133 0.000 0.400 0.300 N6 C5 #5 C4 #4 H2 9 3 1 5 0 82.964 0.490 0.000 0.400 0.300 N6 C5 #5 N8 #10 H1 9 3 40 28 0 -0.074 0.754 1.045 3.785 -0.291 N6 C5 #5 N8 #10 H5 9 3 40 28 0 -177.624 0.006 1.045 3.785 -0.291 O11 S1 #1 N2 #2 H4 32 18 43 28 0 -91.386 0.599 0.528 0.342 0.000 O12 S1 #1 N2 #2 H4 32 18 43 28 0 37.564 0.600 0.528 0.342 0.000 O7 C3 #3 N2 #2 H4 7 3 43 28 0 -3.907 0.010 0.536 5.276 -0.556 O7 C3 #3 C4 #4 H3 7 3 1 5 0 -27.960 0.482 0.659 -1.407 0.308 O7 C3 #3 C4 #4 H2 7 3 1 5 0 89.581 -0.924 0.659 -1.407 0.308 N8 C5 #5 C4 #4 H3 40 3 1 5 0 22.625 0.266 0.000 0.400 0.300 N8 C5 #5 C4 #4 H2 40 3 1 5 0 -95.377 0.588 0.000 0.400 0.300 TOTAL TORSION STRAIN ENERGY = 8.6761 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -235.550 6.425 16.573 -10.148 -242.739 0.764 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 S1 #1 2.906 2.831 4.849 -2.019 16.712 3.968 0.135 C5 #5 N2 #2 2.828 1.855 3.040 -1.186 -30.178 3.938 0.070 N6 #6 C3 #3 2.951 0.928 1.756 -0.828 -39.459 3.892 0.069 O11 #7 C3 #3 3.201 0.160 0.594 -0.433 -37.113 3.823 0.068 O11 #7 C4 #4 3.256 0.079 0.453 -0.374 -7.966 3.795 0.069 O11 #7 C5 #5 3.133 0.258 0.756 -0.497 -22.327 3.823 0.068 O12 #8 C3 #3 3.725 -0.067 0.095 -0.162 -31.960 3.823 0.068 O12 #8 C4 #4 4.208 -0.052 0.018 -0.070 -6.184 3.795 0.069 O12 #8 C5 #5 3.624 -0.059 0.134 -0.194 -19.343 3.823 0.068 O7 #9 S1 #1 3.771 -0.130 0.136 -0.266 -60.415 3.784 0.130 O7 #9 C5 #5 3.622 -0.061 0.111 -0.172 -16.973 3.776 0.066 O7 #9 N6 #6 4.154 -0.048 0.013 -0.062 28.723 3.655 0.072 N8 #10 S1 #1 3.774 -0.127 0.242 -0.370 -90.007 3.945 0.138 N8 #10 N2 #2 4.151 -0.063 0.031 -0.094 53.371 3.890 0.072 N8 #10 C3 #3 3.688 -0.055 0.159 -0.214 -42.204 3.938 0.070 N8 #10 O11 #7 4.355 -0.045 0.011 -0.056 41.649 3.767 0.072 H1 #11 C4 #4 3.393 -0.032 0.021 -0.053 3.530 3.276 0.033 H1 #11 N6 #6 2.481 -0.017 0.026 -0.043 -25.109 2.561 0.018 H3 #12 S1 #1 3.943 -0.045 0.019 -0.065 0.000 3.643 0.054 H3 #12 N2 #2 3.324 -0.022 0.071 -0.093 0.000 3.563 0.030 H3 #12 N6 #6 3.324 -0.028 0.058 -0.086 0.000 3.489 0.031 H3 #12 O7 #9 2.564 0.313 0.669 -0.357 0.000 3.280 0.036 H3 #12 N8 #10 2.560 0.785 1.289 -0.504 0.000 3.563 0.030 H4 #13 C4 #4 3.396 -0.031 0.021 -0.052 3.703 3.276 0.033 H4 #13 O7 #9 2.538 -0.018 0.012 -0.030 -23.038 2.443 0.019 H5 #14 C4 #4 2.683 0.127 0.369 -0.242 4.447 3.276 0.033 H5 #14 H3 #12 2.371 0.034 0.156 -0.122 0.000 2.792 0.021 H2 #15 S1 #1 3.170 0.034 0.302 -0.268 0.000 3.643 0.054 H2 #15 N2 #2 2.933 0.103 0.313 -0.210 0.000 3.563 0.030 H2 #15 N6 #6 2.935 0.065 0.257 -0.192 0.000 3.489 0.031 H2 #15 O11 #7 3.007 -0.003 0.141 -0.144 0.000 3.368 0.034 H2 #15 O7 #9 2.908 0.003 0.161 -0.158 0.000 3.280 0.036 H2 #15 N8 #10 3.003 0.059 0.240 -0.181 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOWDEY : 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE 9909908401 MOL halgren O E = -104.4188 G = 7.04E-07 MMFF94S New Structure Name/Conformational Index: DOWDEY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2 C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15 C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7 H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5 H5 #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC H5 #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272 C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331 C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570 H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000 C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -104.41882 Bond Stretching 1.21461 Angle Bending 13.96106 Out-of-Plane Bending 0.00000 Stretch-Bend -0.94367 Bond Torsion Rotatable Bonds 0.75458 Ring Bonds -0.14300 Total Torsion 0.61158 Nonbonded vdW Repulsion 30.97937 vdW Attraction -15.41969 Net vdW 15.55968 Electrostatic -134.82209 RMS gradient = 3.27E-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 1.341 1.355 -0.014 0.079 5.801 O1 #1 C4 #6 6 3 0 1.350 1.355 -0.005 0.011 5.801 C1 #2 N1 #3 3 9 0 1.286 1.290 -0.004 0.010 10.077 C1 #2 N2 #7 3 40 0 1.348 1.370 -0.022 0.231 6.110 N1 #3 C2 #4 9 2 1 1.371 1.360 0.011 0.052 6.385 C2 #4 C3 #5 2 2 0 1.344 1.333 0.011 0.078 9.505 C2 #4 S1 #8 2 15 0 1.771 1.720 0.051 0.648 3.896 C3 #5 C4 #6 2 3 1 1.463 1.468 -0.005 0.008 4.565 C3 #5 C6 #10 2 4 1 1.420 1.415 0.005 0.010 5.657 C4 #6 O2 #12 3 7 0 1.228 1.222 0.006 0.028 12.950 N2 #7 H1 #13 40 28 0 1.010 1.018 -0.008 0.027 6.576 N2 #7 H2 #14 40 28 0 1.010 1.018 -0.008 0.029 6.576 S1 #8 C5 #9 15 1 0 1.807 1.805 0.002 0.001 2.893 C5 #9 H3 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 N3 #11 4 42 0 1.161 1.160 0.001 0.002 16.582 TOTAL BOND STRAIN ENERGY = 1.2146 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 3 0 118.532 110.067 8.465 2.150 1.455 O1 C1 #2 N1 6 3 9 0 125.712 119.478 6.234 1.039 1.275 O1 C1 #2 N2 6 3 40 0 111.655 113.565 -1.910 0.111 1.371 N1 C1 #2 N2 9 3 40 0 122.633 128.078 -5.445 0.569 0.844 C1 N1 #3 C2 3 9 2 1 118.183 109.856 8.327 1.778 1.242 N1 C2 #4 C3 9 2 2 1 121.976 123.536 -1.560 0.052 0.960 N1 C2 #4 S1 9 2 15 1 118.971 127.574 -8.603 1.574 0.915 C3 C2 #4 S1 2 2 15 0 119.053 121.553 -2.500 0.130 0.931 C2 C3 #5 C4 2 2 3 1 117.142 111.297 5.845 0.392 0.545 C2 C3 #5 C6 2 2 4 1 125.117 121.053 4.064 0.317 0.902 C4 C3 #5 C6 3 2 4 2 117.741 119.739 -1.998 0.078 0.878 O1 C4 #6 C3 6 3 2 1 118.455 106.510 11.945 2.672 0.932 O1 C4 #6 O2 6 3 7 0 120.099 124.425 -4.326 0.488 1.155 C3 C4 #6 O2 2 3 7 1 121.445 122.623 -1.178 0.029 0.936 C1 N2 #7 H1 3 40 28 0 119.566 114.808 4.758 0.336 0.700 C1 N2 #7 H2 3 40 28 0 121.079 114.808 6.271 0.577 0.700 H1 N2 #7 H2 28 40 28 0 119.355 109.160 10.195 1.185 0.560 C2 S1 #8 C5 2 15 1 0 101.725 97.853 3.872 0.423 1.321 S1 C5 #9 H3 15 1 5 0 108.985 109.609 -0.624 0.005 0.576 S1 C5 #9 H4 15 1 5 0 110.834 109.609 1.225 0.019 0.576 S1 C5 #9 H5 15 1 5 0 110.832 109.609 1.223 0.019 0.576 H3 C5 #9 H4 5 1 5 0 108.208 108.836 -0.628 0.004 0.516 H3 C5 #9 H5 5 1 5 0 108.201 108.836 -0.635 0.005 0.516 H4 C5 #9 H5 5 1 5 0 109.700 108.836 0.864 0.008 0.516 C3 C6 #10 N3 2 4 42 1 179.615 180.000 -0.385 0.002 0.474 TOTAL ANGLE STRAIN ENERGY = 13.9611 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 3 0 118.532 8.465 -0.014 -0.087 0.300 C4 O1 #1 C1 3 6 3 0 118.532 8.465 -0.005 -0.032 0.300 O1 C1 #2 N1 6 3 9 0 125.712 6.234 -0.014 -0.064 0.300 N1 C1 #2 O1 9 3 6 0 125.712 6.234 -0.004 -0.017 0.300 O1 C1 #2 N2 6 3 40 0 111.655 -1.910 -0.014 0.020 0.300 N2 C1 #2 O1 40 3 6 0 111.655 -1.910 -0.022 0.032 0.300 N1 C1 #2 N2 9 3 40 0 122.633 -5.445 -0.004 0.034 0.680 N2 C1 #2 N1 40 3 9 0 122.633 -5.445 -0.022 0.080 0.260 C1 N1 #3 C2 3 9 2 1 118.183 8.327 -0.004 -0.023 0.300 C2 N1 #3 C1 2 9 3 1 118.183 8.327 0.011 0.068 0.300 N1 C2 #4 C3 9 2 2 2 121.976 -1.560 0.011 -0.013 0.300 C3 C2 #4 N1 2 2 9 2 121.976 -1.560 0.011 -0.013 0.300 N1 C2 #4 S1 9 2 15 1 118.971 -8.603 0.011 -0.070 0.300 S1 C2 #4 N1 15 2 9 1 118.971 -8.603 0.051 -0.546 0.500 C3 C2 #4 S1 2 2 15 0 119.053 -2.500 0.011 -0.020 0.300 S1 C2 #4 C3 15 2 2 0 119.053 -2.500 0.051 -0.159 0.500 C2 C3 #5 C4 2 2 3 2 117.142 5.845 0.011 0.025 0.155 C4 C3 #5 C2 3 2 2 2 117.142 5.845 -0.005 -0.008 0.112 C2 C3 #5 C6 2 2 4 2 125.117 4.064 0.011 0.033 0.300 C6 C3 #5 C2 4 2 2 2 125.117 4.064 0.005 0.015 0.300 C4 C3 #5 C6 3 2 4 3 117.741 -1.998 -0.005 0.007 0.300 C6 C3 #5 C4 4 2 3 3 117.741 -1.998 0.005 -0.008 0.300 O1 C4 #6 C3 6 3 2 1 118.455 11.945 -0.005 -0.072 0.473 C3 C4 #6 O1 2 3 6 1 118.455 11.945 -0.005 -0.063 0.429 O1 C4 #6 O2 6 3 7 0 120.099 -4.326 -0.005 0.027 0.494 O2 C4 #6 O1 7 3 6 0 120.099 -4.326 0.006 -0.035 0.578 C3 C4 #6 O2 2 3 7 1 121.445 -1.178 -0.005 0.003 0.214 O2 C4 #6 C3 7 3 2 1 121.445 -1.178 0.006 -0.013 0.794 C1 N2 #7 H1 3 40 28 0 119.566 4.758 -0.022 -0.061 0.228 H1 N2 #7 C1 28 40 3 0 119.566 4.758 -0.008 -0.009 0.104 C1 N2 #7 H2 3 40 28 0 121.079 6.271 -0.022 -0.081 0.228 H2 N2 #7 C1 28 40 3 0 121.079 6.271 -0.008 -0.013 0.104 H1 N2 #7 H2 28 40 28 0 119.355 10.195 -0.008 -0.018 0.094 H2 N2 #7 H1 28 40 28 0 119.355 10.195 -0.008 -0.019 0.094 C2 S1 #8 C5 2 15 1 0 101.725 3.872 0.051 0.147 0.300 C5 S1 #8 C2 1 15 2 0 101.725 3.872 0.002 0.005 0.300 S1 C5 #9 H3 15 1 5 0 108.985 -0.624 0.002 -0.001 0.255 H3 C5 #9 S1 5 1 15 0 108.985 -0.624 0.000 0.000 0.018 S1 C5 #9 H4 15 1 5 0 110.834 1.225 0.002 0.001 0.255 H4 C5 #9 S1 5 1 15 0 110.834 1.225 0.001 0.000 0.018 S1 C5 #9 H5 15 1 5 0 110.832 1.223 0.002 0.001 0.255 H5 C5 #9 S1 5 1 15 0 110.832 1.223 0.001 0.000 0.018 H3 C5 #9 H4 5 1 5 0 108.208 -0.628 0.000 0.000 0.115 H4 C5 #9 H3 5 1 5 0 108.208 -0.628 0.001 0.000 0.115 H3 C5 #9 H5 5 1 5 0 108.201 -0.635 0.000 0.000 0.115 H5 C5 #9 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 H4 C5 #9 H5 5 1 5 0 109.700 0.864 0.001 0.000 0.115 H5 C5 #9 H4 5 1 5 0 109.700 0.864 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9437 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N2 #7 6 3 9 40 0.000 0.000 0.130 O1 C1 N2 N1 #3 6 3 40 9 0.000 0.000 0.130 N1 C1 N2 O1 #1 9 3 40 6 0.000 0.000 0.130 N1 C2 C3 S1 #8 9 2 2 15 0.000 0.000 0.020 N1 C2 S1 C3 #5 9 2 15 2 0.000 0.000 0.020 C3 C2 S1 N1 #3 2 2 15 9 0.000 0.000 0.020 C2 C3 C4 C6 #10 2 2 3 4 0.000 0.000 0.020 C2 C3 C6 C4 #6 2 2 4 3 0.000 0.000 0.020 C4 C3 C6 C2 #4 3 2 4 2 0.000 0.000 0.020 O1 C4 C3 O2 #12 6 3 2 7 0.000 0.000 0.127 O1 C4 O2 C3 #5 6 3 7 2 0.000 0.000 0.127 C3 C4 O2 O1 #1 2 3 7 6 0.000 0.000 0.127 C1 N2 H1 H2 #14 3 40 28 28 0.000 0.000 0.030 C1 N2 H2 H1 #13 3 40 28 28 0.000 0.000 0.030 H1 N2 H2 C1 #2 28 40 28 3 0.000 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 6 3 9 2 0 0.001 0.000 0.000 16.000 0.000 O1 C1 #2 N2 #7 H1 6 3 40 28 0 -179.999 0.000 0.000 3.900 0.000 O1 C1 #2 N2 #7 H2 6 3 40 28 0 0.006 0.000 0.000 3.900 0.000 O1 C4 #6 C3 #5 C2 6 3 2 2 1 0.007 -0.143 -0.143 1.466 0.000 O1 C4 #6 C3 #5 C6 6 3 2 4 1 179.999 0.000 0.000 2.500 0.000 C1 O1 #1 C4 #6 C3 3 6 3 2 2 -0.007 0.000 0.000 5.500 0.000 C1 O1 #1 C4 #6 O2 3 6 3 7 0 -179.998 0.000 0.700 6.500 -0.400 C1 N1 #3 C2 #4 C3 3 9 2 2 1 -0.001 0.000 0.000 1.800 0.000 C1 N1 #3 C2 #4 S1 3 9 2 15 1 179.998 0.000 0.000 1.800 0.000 N1 C1 #2 O1 #1 C4 9 3 6 3 0 0.003 0.000 0.000 5.500 0.000 N1 C1 #2 N2 #7 H1 9 3 40 28 0 0.000 0.754 1.045 3.785 -0.291 N1 C1 #2 N2 #7 H2 9 3 40 28 0 -179.995 0.000 1.045 3.785 -0.291 N1 C2 #4 C3 #5 C4 9 2 2 3 0 -0.003 0.000 0.000 12.000 0.000 N1 C2 #4 C3 #5 C6 9 2 2 4 0 -179.995 0.000 0.000 12.000 0.000 N1 C2 #4 S1 #8 C5 9 2 15 1 2 0.000 0.000 0.000 1.423 0.000 C2 N1 #3 C1 #2 N2 2 9 3 40 0 -179.998 0.000 0.000 16.000 0.000 C2 C3 #5 C4 #6 O2 2 2 3 7 1 179.998 0.000 0.362 1.978 0.000 C2 S1 #8 C5 #9 H3 2 15 1 5 0 179.994 0.000 0.000 0.000 0.400 C2 S1 #8 C5 #9 H4 2 15 1 5 0 -61.027 0.000 0.000 0.000 0.400 C2 S1 #8 C5 #9 H5 2 15 1 5 0 61.026 0.000 0.000 0.000 0.400 C3 C2 #4 S1 #8 C5 2 2 15 1 0 179.999 0.000 0.000 1.423 0.000 C4 O1 #1 C1 #2 N2 3 6 3 40 0 -179.998 0.000 0.000 5.500 0.000 C4 C3 #5 C2 #4 S1 3 2 2 15 0 179.998 0.000 0.000 12.000 0.000 S1 C2 #4 C3 #5 C6 15 2 2 4 0 0.006 0.000 0.000 12.000 0.000 C6 C3 #5 C4 #6 O2 4 2 3 7 1 -0.010 0.000 0.000 2.500 0.000 TOTAL TORSION STRAIN ENERGY = 0.6116 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -118.508 15.560 30.979 -15.420 -134.822 0.755 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.719 2.547 3.910 -1.363 -7.339 3.936 0.063 C3 #5 C1 #2 2.690 4.493 6.498 -2.005 4.691 4.095 0.067 C4 #6 N1 #3 2.741 2.287 3.615 -1.329 -39.105 3.892 0.069 N2 #7 C2 #4 3.545 0.032 0.357 -0.326 -16.016 4.055 0.068 N2 #7 C3 #5 4.035 -0.068 0.072 -0.140 -5.487 4.055 0.068 N2 #7 C4 #6 3.480 0.011 0.323 -0.312 -42.310 3.938 0.070 S1 #8 O1 #1 4.489 -0.089 0.031 -0.120 7.264 4.057 0.117 S1 #8 C1 #2 3.904 -0.093 0.323 -0.416 -13.553 4.198 0.129 S1 #8 C4 #6 4.045 -0.123 0.207 -0.330 -14.204 4.198 0.129 S1 #8 N2 #7 5.024 -0.064 0.011 -0.075 18.415 4.162 0.130 C5 #9 C1 #2 4.130 -0.064 0.040 -0.103 11.877 3.961 0.068 C5 #9 N1 #3 2.859 1.297 2.275 -0.978 -12.228 3.867 0.069 C5 #9 C3 #5 4.056 -0.067 0.071 -0.137 1.108 4.075 0.067 C6 #10 O1 #1 3.692 -0.054 0.131 -0.185 -9.826 3.909 0.064 C6 #10 C1 #2 4.109 -0.067 0.060 -0.127 25.541 4.073 0.067 C6 #10 N1 #3 3.706 -0.047 0.170 -0.217 -20.263 3.991 0.067 C6 #10 S1 #8 3.045 3.815 6.176 -2.361 -13.107 4.268 0.133 N3 #11 C2 #4 3.527 0.043 0.379 -0.336 -10.549 4.055 0.068 N3 #11 C4 #6 3.513 -0.005 0.289 -0.293 -27.478 3.938 0.070 N3 #11 S1 #8 3.726 -0.019 0.517 -0.535 16.218 4.162 0.130 O2 #12 C1 #2 3.437 -0.029 0.213 -0.242 -26.463 3.776 0.066 O2 #12 N1 #3 3.968 -0.059 0.025 -0.084 29.254 3.655 0.072 O2 #12 C2 #4 3.523 -0.015 0.228 -0.243 -10.807 3.916 0.061 O2 #12 C6 #10 2.772 1.786 2.887 -1.101 -24.752 3.889 0.062 O2 #12 N3 #11 3.534 -0.062 0.132 -0.194 29.420 3.717 0.070 H1 #13 N1 #3 2.548 -0.018 0.019 -0.036 -23.812 2.561 0.018 H2 #14 O1 #1 2.395 -0.018 0.028 -0.046 -12.225 2.469 0.019 H3 #15 C2 #4 3.745 -0.024 0.029 -0.053 0.000 3.793 0.025 H4 #16 N1 #3 2.765 0.217 0.499 -0.282 0.000 3.489 0.031 H4 #16 C2 #4 2.977 0.200 0.436 -0.236 0.000 3.793 0.025 H5 #17 N1 #3 2.765 0.217 0.499 -0.282 0.000 3.489 0.031 H5 #17 C2 #4 2.977 0.200 0.436 -0.236 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOZFON : 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE 9909908401 MOL halgren O E = 167.9837 G = 4.42E-07 MMFF94S New Structure Name/Conformational Index: DOZFON ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32 O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45 C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1 H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2 C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520 O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800 C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503 H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 167.98368 Bond Stretching 2.33082 Angle Bending 8.64958 Out-of-Plane Bending 0.05064 Stretch-Bend 1.37872 Bond Torsion Rotatable Bonds 3.56620 Ring Bonds 0.00000 Total Torsion 3.56620 Nonbonded vdW Repulsion 26.36182 vdW Attraction -15.92844 Net vdW 10.43338 Electrostatic 141.57434 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 ---------------------------------------------------------------------------------------- F1 #1 C2 #10 11 1 0 1.364 1.360 0.004 0.006 6.011 F2 #2 C2 #10 11 1 0 1.354 1.360 -0.006 0.016 6.011 O1 #3 C1 #9 7 3 0 1.233 1.222 0.011 0.106 12.950 O2 #4 N3 #8 32 45 0 1.237 1.233 0.004 0.010 9.420 O3 #5 N3 #8 32 45 0 1.246 1.233 0.013 0.114 9.420 N1 #6 N2 #7 10 34 0 1.437 1.375 0.062 0.982 3.960 N1 #6 C1 #9 10 3 0 1.402 1.369 0.033 0.418 5.829 N1 #6 H1 #20 10 28 0 1.025 1.015 0.010 0.051 6.663 N2 #7 C3 #11 34 1 0 1.496 1.480 0.016 0.066 3.844 N2 #7 C4 #12 34 1 0 1.499 1.480 0.019 0.099 3.844 N2 #7 H2 #13 34 36 0 1.045 1.028 0.017 0.124 6.163 N3 #8 C2 #10 45 1 0 1.507 1.480 0.027 0.195 3.844 C1 #9 C2 #10 3 1 0 1.514 1.492 0.022 0.143 4.190 C3 #11 H31 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #11 H32 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 H41 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.3308 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #6 C1 34 10 3 0 115.624 112.201 3.423 0.314 1.251 N2 N1 #6 H1 34 10 28 0 120.301 113.000 7.301 0.840 0.757 C1 N1 #6 H1 3 10 28 0 123.814 120.277 3.537 0.154 0.575 N1 N2 #7 C3 10 34 1 0 108.229 104.291 3.938 0.459 1.388 N1 N2 #7 C4 10 34 1 0 107.926 104.291 3.635 0.392 1.388 N1 N2 #7 H2 10 34 36 0 107.478 108.000 -0.522 0.005 0.828 C3 N2 #7 C4 1 34 1 0 115.363 112.251 3.112 0.179 0.862 C3 N2 #7 H2 1 34 36 0 108.996 111.206 -2.210 0.063 0.576 C4 N2 #7 H2 1 34 36 0 108.577 111.206 -2.629 0.089 0.576 O2 N3 #8 O3 32 45 32 0 124.931 128.036 -3.105 0.317 1.467 O2 N3 #8 C2 32 45 1 0 119.228 118.182 1.046 0.030 1.260 O3 N3 #8 C2 32 45 1 0 115.830 118.182 -2.352 0.155 1.260 O1 C1 #9 N1 7 3 10 0 119.233 127.152 -7.919 1.316 0.907 O1 C1 #9 C2 7 3 1 0 126.186 124.410 1.776 0.064 0.938 N1 C1 #9 C2 10 3 1 0 114.563 112.735 1.828 0.071 0.984 F1 C2 #10 F2 11 1 11 0 108.464 106.081 2.383 0.200 1.638 F1 C2 #10 N3 11 1 45 0 105.147 100.991 4.156 0.570 1.550 F1 C2 #10 C1 11 1 3 0 112.694 110.328 2.366 0.143 1.189 F2 C2 #10 N3 11 1 45 0 108.334 100.991 7.343 1.738 1.550 F2 C2 #10 C1 11 1 3 0 115.780 110.328 5.452 0.745 1.189 N3 C2 #10 C1 45 1 3 0 105.777 104.281 1.496 0.059 1.221 N2 C3 #11 H31 34 1 5 0 107.669 106.224 1.445 0.040 0.872 N2 C3 #11 H32 34 1 5 0 108.291 106.224 2.067 0.081 0.872 N2 C3 #11 H33 34 1 5 0 108.984 106.224 2.760 0.143 0.872 H31 C3 #11 H32 5 1 5 0 109.949 108.836 1.113 0.014 0.516 H31 C3 #11 H33 5 1 5 0 110.669 108.836 1.833 0.038 0.516 H32 C3 #11 H33 5 1 5 0 111.176 108.836 2.340 0.061 0.516 N2 C4 #12 H41 34 1 5 0 108.930 106.224 2.706 0.137 0.872 N2 C4 #12 H42 34 1 5 0 108.304 106.224 2.080 0.082 0.872 N2 C4 #12 H43 34 1 5 0 107.604 106.224 1.380 0.036 0.872 H41 C4 #12 H42 5 1 5 0 111.221 108.836 2.385 0.063 0.516 H41 C4 #12 H43 5 1 5 0 110.706 108.836 1.870 0.039 0.516 H42 C4 #12 H43 5 1 5 0 109.969 108.836 1.133 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 8.6496 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #6 C1 34 10 3 0 115.624 3.423 0.062 0.161 0.300 C1 N1 #6 N2 3 10 34 0 115.624 3.423 0.033 0.084 0.300 N2 N1 #6 H1 34 10 28 0 120.301 7.301 0.062 0.344 0.300 H1 N1 #6 N2 28 10 34 0 120.301 7.301 0.010 0.019 0.100 C1 N1 #6 H1 3 10 28 0 123.814 3.537 0.033 0.040 0.137 H1 N1 #6 C1 28 10 3 0 123.814 3.537 0.010 0.006 0.066 N1 N2 #7 C3 10 34 1 0 108.229 3.938 0.062 0.185 0.300 C3 N2 #7 N1 1 34 10 0 108.229 3.938 0.016 0.046 0.300 N1 N2 #7 C4 10 34 1 0 107.926 3.635 0.062 0.171 0.300 C4 N2 #7 N1 1 34 10 0 107.926 3.635 0.019 0.053 0.300 N1 N2 #7 H2 10 34 36 0 107.478 -0.522 0.062 -0.025 0.300 H2 N2 #7 N1 36 34 10 0 107.478 -0.522 0.017 -0.002 0.100 C3 N2 #7 C4 1 34 1 0 115.363 3.112 0.016 0.025 0.202 C4 N2 #7 C3 1 34 1 0 115.363 3.112 0.019 0.031 0.202 C3 N2 #7 H2 1 34 36 0 108.996 -2.210 0.016 -0.014 0.160 H2 N2 #7 C3 36 34 1 0 108.996 -2.210 0.017 0.001 -0.009 C4 N2 #7 H2 1 34 36 0 108.577 -2.629 0.019 -0.020 0.160 H2 N2 #7 C4 36 34 1 0 108.577 -2.629 0.017 0.001 -0.009 O2 N3 #8 O3 32 45 32 0 124.931 -3.105 0.004 -0.009 0.300 O3 N3 #8 O2 32 45 32 0 124.931 -3.105 0.013 -0.031 0.300 O2 N3 #8 C2 32 45 1 0 119.228 1.046 0.004 0.003 0.300 C2 N3 #8 O2 1 45 32 0 119.228 1.046 0.027 0.022 0.300 O3 N3 #8 C2 32 45 1 0 115.830 -2.352 0.013 -0.023 0.300 C2 N3 #8 O3 1 45 32 0 115.830 -2.352 0.027 -0.048 0.300 O1 C1 #9 N1 7 3 10 0 119.233 -7.919 0.011 -0.165 0.771 N1 C1 #9 O1 10 3 7 0 119.233 -7.919 0.033 -0.229 0.353 O1 C1 #9 C2 7 3 1 0 126.186 1.776 0.011 0.041 0.856 C2 C1 #9 O1 1 3 7 0 126.186 1.776 0.022 0.015 0.154 N1 C1 #9 C2 10 3 1 0 114.563 1.828 0.033 0.110 0.732 C2 C1 #9 N1 1 3 10 0 114.563 1.828 0.022 0.023 0.223 F1 C2 #10 F2 11 1 11 0 108.464 2.383 0.004 0.013 0.586 F2 C2 #10 F1 11 1 11 0 108.464 2.383 -0.006 -0.021 0.586 F1 C2 #10 N3 11 1 45 0 105.147 4.156 0.004 0.012 0.300 N3 C2 #10 F1 45 1 11 0 105.147 4.156 0.027 0.086 0.300 F1 C2 #10 C1 11 1 3 0 112.694 2.366 0.004 0.007 0.300 C1 C2 #10 F1 3 1 11 0 112.694 2.366 0.022 0.040 0.300 F2 C2 #10 N3 11 1 45 0 108.334 7.343 -0.006 -0.034 0.300 N3 C2 #10 F2 45 1 11 0 108.334 7.343 0.027 0.151 0.300 F2 C2 #10 C1 11 1 3 0 115.780 5.452 -0.006 -0.025 0.300 C1 C2 #10 F2 3 1 11 0 115.780 5.452 0.022 0.092 0.300 N3 C2 #10 C1 45 1 3 0 105.777 1.496 0.027 0.031 0.300 C1 C2 #10 N3 3 1 45 0 105.777 1.496 0.022 0.025 0.300 N2 C3 #11 H31 34 1 5 0 107.669 1.445 0.016 0.019 0.342 H31 C3 #11 N2 5 1 34 0 107.669 1.445 0.000 0.000 -0.003 N2 C3 #11 H32 34 1 5 0 108.291 2.067 0.016 0.028 0.342 H32 C3 #11 N2 5 1 34 0 108.291 2.067 0.001 0.000 -0.003 N2 C3 #11 H33 34 1 5 0 108.984 2.760 0.016 0.037 0.342 H33 C3 #11 N2 5 1 34 0 108.984 2.760 0.001 0.000 -0.003 H31 C3 #11 H32 5 1 5 0 109.949 1.113 0.000 0.000 0.115 H32 C3 #11 H31 5 1 5 0 109.949 1.113 0.001 0.000 0.115 H31 C3 #11 H33 5 1 5 0 110.669 1.833 0.000 0.000 0.115 H33 C3 #11 H31 5 1 5 0 110.669 1.833 0.001 0.000 0.115 H32 C3 #11 H33 5 1 5 0 111.176 2.340 0.001 0.000 0.115 H33 C3 #11 H32 5 1 5 0 111.176 2.340 0.001 0.001 0.115 N2 C4 #12 H41 34 1 5 0 108.930 2.706 0.019 0.045 0.342 H41 C4 #12 N2 5 1 34 0 108.930 2.706 0.001 0.000 -0.003 N2 C4 #12 H42 34 1 5 0 108.304 2.080 0.019 0.035 0.342 H42 C4 #12 N2 5 1 34 0 108.304 2.080 0.001 0.000 -0.003 N2 C4 #12 H43 34 1 5 0 107.604 1.380 0.019 0.023 0.342 H43 C4 #12 N2 5 1 34 0 107.604 1.380 0.000 0.000 -0.003 H41 C4 #12 H42 5 1 5 0 111.221 2.385 0.001 0.001 0.115 H42 C4 #12 H41 5 1 5 0 111.221 2.385 0.001 0.000 0.115 H41 C4 #12 H43 5 1 5 0 110.706 1.870 0.001 0.000 0.115 H43 C4 #12 H41 5 1 5 0 110.706 1.870 0.000 0.000 0.115 H42 C4 #12 H43 5 1 5 0 109.969 1.133 0.001 0.000 0.115 H43 C4 #12 H42 5 1 5 0 109.969 1.133 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.3787 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #20 34 10 3 28 -4.869 0.008 0.015 N2 N1 H1 C1 #9 34 10 28 3 5.085 0.009 0.015 C1 N1 H1 N2 #7 3 10 28 34 -5.285 0.009 0.015 O2 N3 O3 C2 #10 32 45 32 1 -1.068 0.004 0.150 O2 N3 C2 O3 #5 32 45 1 32 1.003 0.003 0.150 O3 N3 C2 O2 #4 32 45 1 32 -0.973 0.003 0.150 O1 C1 N1 C2 #10 7 3 10 1 1.310 0.005 0.129 O1 C1 C2 N1 #6 7 3 1 10 -1.416 0.006 0.129 N1 C1 C2 O1 #3 10 3 1 7 1.257 0.004 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0506 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 C2 #10 N3 #8 O2 11 1 45 32 0 118.846 0.100 0.000 0.000 0.100 F1 C2 #10 N3 #8 O3 11 1 45 32 0 -62.268 0.000 0.000 0.000 0.100 F1 C2 #10 C1 #9 O1 11 1 3 7 0 -158.141 0.173 0.000 0.400 0.400 F1 C2 #10 C1 #9 N1 11 1 3 10 0 23.416 0.264 0.000 0.400 0.300 F2 C2 #10 N3 #8 O2 11 1 45 32 0 3.039 0.099 0.000 0.000 0.100 F2 C2 #10 N3 #8 O3 11 1 45 32 0 -178.076 0.000 0.000 0.000 0.100 F2 C2 #10 C1 #9 O1 11 1 3 7 0 -32.465 0.290 0.000 0.400 0.400 F2 C2 #10 C1 #9 N1 11 1 3 10 0 149.092 0.263 0.000 0.400 0.300 O1 C1 #9 N1 #6 N2 7 3 10 34 0 -3.337 0.020 0.000 6.000 0.000 O1 C1 #9 N1 #6 H1 7 3 10 28 0 -177.473 0.009 1.168 4.857 -0.341 O1 C1 #9 C2 #10 N3 7 3 1 45 0 87.500 0.573 0.000 0.400 0.400 O2 N3 #8 C2 #10 C1 32 45 1 3 0 -121.694 0.100 0.000 0.000 0.100 O3 N3 #8 C2 #10 C1 32 45 1 3 0 57.192 0.001 0.000 0.000 0.100 N1 N2 #7 C3 #11 H31 10 34 1 5 0 -178.253 0.001 0.000 0.000 0.250 N1 N2 #7 C3 #11 H32 10 34 1 5 0 -59.409 0.000 0.000 0.000 0.250 N1 N2 #7 C3 #11 H33 10 34 1 5 0 61.658 0.000 0.000 0.000 0.250 N1 N2 #7 C4 #12 H41 10 34 1 5 0 -61.710 0.001 0.000 0.000 0.250 N1 N2 #7 C4 #12 H42 10 34 1 5 0 59.388 0.000 0.000 0.000 0.250 N1 N2 #7 C4 #12 H43 10 34 1 5 0 178.226 0.001 0.000 0.000 0.250 N1 C1 #9 C2 #10 N3 10 3 1 45 0 -90.943 0.557 0.000 0.400 0.300 N2 N1 #6 C1 #9 C2 34 10 3 1 0 175.223 0.042 0.000 6.000 0.000 C1 N1 #6 N2 #7 C3 3 10 34 1 0 122.307 0.000 0.000 0.000 0.000 C1 N1 #6 N2 #7 C4 3 10 34 1 0 -112.205 0.000 0.000 0.000 0.000 C1 N1 #6 N2 #7 H2 3 10 34 36 0 4.726 0.000 0.000 0.000 0.000 C2 C1 #9 N1 #6 H1 1 3 10 28 0 1.086 1.068 -0.259 5.934 1.326 C3 N2 #7 N1 #6 H1 1 34 10 28 0 -63.335 0.000 0.000 0.000 0.000 C3 N2 #7 C4 #12 H41 1 34 1 5 0 59.435 0.000 0.000 0.000 0.247 C3 N2 #7 C4 #12 H42 1 34 1 5 0 -179.467 0.000 0.000 0.000 0.247 C3 N2 #7 C4 #12 H43 1 34 1 5 0 -60.629 0.000 0.000 0.000 0.247 C4 N2 #7 N1 #6 H1 1 34 10 28 0 62.154 0.000 0.000 0.000 0.000 C4 N2 #7 C3 #11 H31 1 34 1 5 0 60.766 0.000 0.000 0.000 0.247 C4 N2 #7 C3 #11 H32 1 34 1 5 0 179.610 0.000 0.000 0.000 0.247 C4 N2 #7 C3 #11 H33 1 34 1 5 0 -59.322 0.000 0.000 0.000 0.247 H2 N2 #7 N1 #6 H1 36 34 10 28 0 179.084 0.000 0.000 0.000 0.000 H2 N2 #7 C3 #11 H31 36 34 1 5 0 -61.650 0.000 0.000 0.000 0.259 H2 N2 #7 C3 #11 H32 36 34 1 5 0 57.195 0.001 0.000 0.000 0.259 H2 N2 #7 C3 #11 H33 36 34 1 5 0 178.262 0.001 0.000 0.000 0.259 H2 N2 #7 C4 #12 H41 36 34 1 5 0 -177.925 0.001 0.000 0.000 0.259 H2 N2 #7 C4 #12 H42 36 34 1 5 0 -56.828 0.002 0.000 0.000 0.259 H2 N2 #7 C4 #12 H43 36 34 1 5 0 62.010 0.001 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 3.5662 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 155.574 10.433 26.362 -15.928 141.574 3.566 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 F1 #1 3.544 -0.059 0.026 -0.085 13.430 3.287 0.070 O1 #3 F2 #2 2.906 0.010 0.321 -0.311 16.330 3.287 0.070 O2 #4 F1 #1 3.218 -0.060 0.120 -0.179 13.472 3.374 0.066 O2 #4 F2 #2 2.546 0.944 1.759 -0.815 16.960 3.374 0.066 O2 #4 O1 #3 3.830 -0.064 0.029 -0.094 25.365 3.559 0.076 O3 #5 F1 #1 2.722 0.337 0.868 -0.531 15.886 3.374 0.066 O3 #5 F2 #2 3.453 -0.064 0.049 -0.113 12.571 3.374 0.066 O3 #5 O1 #3 3.612 -0.075 0.063 -0.138 26.880 3.559 0.076 N1 #6 F1 #1 2.673 0.875 1.593 -0.718 5.691 3.568 0.055 N1 #6 F2 #2 3.604 -0.055 0.049 -0.104 4.240 3.568 0.055 N1 #6 O2 #4 4.331 -0.046 0.012 -0.058 7.212 3.767 0.072 N1 #6 O3 #5 3.009 0.439 1.059 -0.620 10.329 3.767 0.072 N2 #7 O1 #3 2.635 2.147 3.436 -1.289 37.163 3.717 0.070 N2 #7 O3 #5 4.075 -0.060 0.026 -0.086 29.425 3.767 0.072 N3 #8 O1 #3 3.162 0.188 0.635 -0.447 -35.344 3.805 0.067 N3 #8 N1 #6 3.174 0.417 1.022 -0.605 -11.307 3.962 0.072 N3 #8 N2 #7 4.369 -0.055 0.020 -0.076 -42.255 3.962 0.072 C1 #9 O2 #4 3.363 0.019 0.334 -0.315 -21.594 3.823 0.068 C1 #9 O3 #5 2.770 1.635 2.732 -1.097 -26.133 3.823 0.068 C2 #10 N2 #7 3.764 -0.066 0.115 -0.180 -45.038 3.914 0.070 C3 #11 O1 #3 3.705 -0.066 0.077 -0.143 -25.352 3.747 0.067 C3 #11 C1 #9 3.441 0.046 0.384 -0.339 20.418 3.961 0.068 C4 #12 O1 #3 3.611 -0.063 0.106 -0.169 -26.005 3.747 0.067 C4 #12 O3 #5 4.042 -0.061 0.031 -0.091 -21.226 3.795 0.069 C4 #12 C1 #9 3.357 0.115 0.513 -0.398 20.921 3.961 0.068 C4 #12 C2 #10 4.553 -0.042 0.010 -0.052 35.605 3.938 0.068 H2 #13 O1 #3 2.087 0.025 0.132 -0.106 -39.867 2.443 0.019 H2 #13 C1 #9 2.374 0.848 1.397 -0.549 26.305 3.299 0.033 H31 #14 N1 #6 3.313 -0.021 0.074 -0.096 0.000 3.563 0.030 H31 #14 C4 #12 2.764 0.316 0.626 -0.310 0.000 3.599 0.028 H31 #14 H2 #13 2.405 0.021 0.133 -0.112 0.000 2.792 0.021 H32 #15 O1 #3 3.542 -0.030 0.013 -0.044 0.000 3.280 0.036 H32 #15 N1 #6 2.596 0.668 1.129 -0.461 0.000 3.563 0.030 H32 #15 C1 #9 3.348 -0.017 0.077 -0.094 0.000 3.633 0.027 H32 #15 C4 #12 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028 H32 #15 H2 #13 2.386 0.028 0.146 -0.118 0.000 2.792 0.021 H33 #16 N1 #6 2.625 0.583 1.012 -0.430 0.000 3.563 0.030 H33 #16 C1 #9 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H33 #16 C4 #12 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H41 #17 N1 #6 2.622 0.590 1.023 -0.432 0.000 3.563 0.030 H41 #17 C1 #9 3.830 -0.025 0.014 -0.039 0.000 3.633 0.027 H41 #17 C3 #11 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H41 #17 H31 #14 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H41 #17 H33 #16 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H42 #18 O1 #3 3.374 -0.035 0.025 -0.060 0.000 3.280 0.036 H42 #18 O3 #5 3.429 -0.034 0.027 -0.061 0.000 3.368 0.034 H42 #18 N1 #6 2.593 0.675 1.139 -0.464 0.000 3.563 0.030 H42 #18 C1 #9 3.201 0.007 0.132 -0.125 0.000 3.633 0.027 H42 #18 C3 #11 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028 H42 #18 H2 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021 H43 #19 N1 #6 3.312 -0.021 0.075 -0.096 0.000 3.563 0.030 H43 #19 C3 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028 H43 #19 H2 #13 2.403 0.021 0.134 -0.112 0.000 2.792 0.021 H43 #19 H31 #14 2.546 0.026 0.143 -0.118 0.000 2.970 0.022 H43 #19 H33 #16 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H1 #20 F1 #1 2.367 -0.018 0.010 -0.028 -17.284 2.242 0.020 H1 #20 N3 #8 3.264 -0.033 0.042 -0.076 29.656 3.321 0.034 H1 #20 C2 #10 2.654 0.156 0.416 -0.259 33.435 3.276 0.033 H1 #20 C3 #11 2.746 0.075 0.283 -0.208 16.576 3.276 0.033 H1 #20 C4 #12 2.734 0.084 0.298 -0.214 16.646 3.276 0.033 H1 #20 H33 #16 2.566 -0.012 0.061 -0.073 0.000 2.792 0.021 H1 #20 H41 #17 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DOZNIP : POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE 9909908401 MOL halgren O E = -231.4835 G = 5.09E-07 MMFF94S New Structure Name/Conformational Index: DOZNIP RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76 N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78 C2 #13 78 H1 #14 28 H2 #15 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5 C2 #13 C5 H1 #14 HNCN H2 #15 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650 N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729 C2 #13 0.729 H1 #14 0.400 H2 #15 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333 N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000 C2 #13 0.000 H1 #14 0.000 H2 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -231.48346 Bond Stretching 1.13925 Angle Bending 15.88748 Out-of-Plane Bending 4.01074 Stretch-Bend -0.45369 Bond Torsion Rotatable Bonds 12.71258 Ring Bonds 0.06176 Total Torsion 12.77433 Nonbonded vdW Repulsion 23.50886 vdW Attraction -12.08160 Net vdW 11.42726 Electrostatic -276.26882 RMS gradient = 5.21E-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 32 45 0 1.235 1.233 0.002 0.002 9.420 O2 #2 N1 #5 32 45 0 1.238 1.233 0.005 0.015 9.420 O3 #3 N7 #11 32 45 0 1.238 1.233 0.005 0.015 9.420 O4 #4 N7 #11 32 45 0 1.235 1.233 0.002 0.003 9.420 N1 #5 N2 #6 45 40 0 1.327 1.356 -0.029 0.272 4.305 N2 #6 C1 #12 40 78 0 1.364 1.378 -0.014 0.085 5.900 N2 #6 H2 #15 40 28 0 1.000 1.018 -0.018 0.166 6.576 N3 #7 N4 #8 76 76 0 1.363 1.357 0.006 0.012 4.286 N3 #7 C1 #12 76 78 0 1.346 1.345 0.001 0.000 6.824 N4 #8 C2 #13 76 78 0 1.349 1.345 0.004 0.007 6.824 N5 #9 C1 #12 76 78 0 1.341 1.345 -0.004 0.007 6.824 N5 #9 C2 #13 76 78 0 1.337 1.345 -0.008 0.030 6.824 N6 #10 N7 #11 40 45 0 1.326 1.356 -0.030 0.287 4.305 N6 #10 C2 #13 40 78 0 1.364 1.378 -0.014 0.084 5.900 N6 #10 H1 #14 40 28 0 1.000 1.018 -0.018 0.154 6.576 TOTAL BOND STRAIN ENERGY = 1.1393 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 125.771 128.036 -2.265 0.168 1.467 O1 N1 #5 N2 32 45 40 0 119.893 116.432 3.461 0.384 1.497 O2 N1 #5 N2 32 45 40 0 113.401 116.432 -3.031 0.308 1.497 N1 N2 #6 C1 45 40 78 0 115.652 105.678 9.974 2.861 1.410 N1 N2 #6 H2 45 40 28 0 121.796 120.000 1.796 0.047 0.674 C1 N2 #6 H2 78 40 28 0 115.971 119.829 -3.858 0.207 0.618 N4 N3 #7 C1 76 76 78 0 107.195 103.519 3.676 0.431 1.493 N3 N4 #8 C2 76 76 78 0 107.349 103.519 3.830 0.467 1.493 C1 N5 #9 C2 78 76 78 0 107.733 109.421 -1.688 0.078 1.235 N7 N6 #10 C2 45 40 78 0 116.818 105.678 11.140 3.538 1.410 N7 N6 #10 H1 45 40 28 0 121.715 120.000 1.715 0.043 0.674 C2 N6 #10 H1 78 40 28 0 116.234 119.829 -3.595 0.179 0.618 O3 N7 #11 O4 32 45 32 0 125.574 128.036 -2.462 0.198 1.467 O3 N7 #11 N6 32 45 40 0 113.202 116.432 -3.230 0.350 1.497 O4 N7 #11 N6 32 45 40 0 120.467 116.432 4.035 0.519 1.497 N2 C1 #12 N3 40 78 76 0 131.737 130.150 1.587 0.051 0.930 N2 C1 #12 N5 40 78 76 0 119.220 130.150 -10.930 2.621 0.930 N3 C1 #12 N5 76 78 76 0 108.925 113.179 -4.254 0.509 1.245 N4 C2 #13 N5 76 78 76 0 108.793 113.179 -4.386 0.541 1.245 N4 C2 #13 N6 76 78 40 0 119.764 130.150 -10.386 2.359 0.930 N5 C2 #13 N6 76 78 40 0 131.337 130.150 1.187 0.028 0.930 TOTAL ANGLE STRAIN ENERGY = 15.8875 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 125.771 -2.265 0.002 -0.003 0.300 O2 N1 #5 O1 32 45 32 0 125.771 -2.265 0.005 -0.008 0.300 O1 N1 #5 N2 32 45 40 0 119.893 3.461 0.002 0.004 0.300 N2 N1 #5 O1 40 45 32 0 119.893 3.461 -0.029 -0.075 0.300 O2 N1 #5 N2 32 45 40 0 113.401 -3.031 0.005 -0.011 0.300 N2 N1 #5 O2 40 45 32 0 113.401 -3.031 -0.029 0.066 0.300 N1 N2 #6 C1 45 40 78 0 115.652 9.974 -0.029 -0.216 0.300 C1 N2 #6 N1 78 40 45 0 115.652 9.974 -0.014 -0.105 0.300 N1 N2 #6 H2 45 40 28 0 121.796 1.796 -0.029 -0.039 0.300 H2 N2 #6 N1 28 40 45 0 121.796 1.796 -0.018 -0.008 0.100 C1 N2 #6 H2 78 40 28 0 115.971 -3.858 -0.014 0.041 0.300 H2 N2 #6 C1 28 40 78 0 115.971 -3.858 -0.018 0.018 0.100 N4 N3 #7 C1 76 76 78 0 107.195 3.676 0.006 0.017 0.300 C1 N3 #7 N4 78 76 76 0 107.195 3.676 0.001 0.002 0.300 N3 N4 #8 C2 76 76 78 0 107.349 3.830 0.006 0.018 0.300 C2 N4 #8 N3 78 76 76 0 107.349 3.830 0.004 0.011 0.300 C1 N5 #9 C2 78 76 78 0 107.733 -1.688 -0.004 0.005 0.300 C2 N5 #9 C1 78 76 78 0 107.733 -1.688 -0.008 0.010 0.300 N7 N6 #10 C2 45 40 78 0 116.818 11.140 -0.030 -0.248 0.300 C2 N6 #10 N7 78 40 45 0 116.818 11.140 -0.014 -0.117 0.300 N7 N6 #10 H1 45 40 28 0 121.715 1.715 -0.030 -0.038 0.300 H1 N6 #10 N7 28 40 45 0 121.715 1.715 -0.018 -0.008 0.100 C2 N6 #10 H1 78 40 28 0 116.234 -3.595 -0.014 0.038 0.300 H1 N6 #10 C2 28 40 78 0 116.234 -3.595 -0.018 0.016 0.100 O3 N7 #11 O4 32 45 32 0 125.574 -2.462 0.005 -0.009 0.300 O4 N7 #11 O3 32 45 32 0 125.574 -2.462 0.002 -0.004 0.300 O3 N7 #11 N6 32 45 40 0 113.202 -3.230 0.005 -0.012 0.300 N6 N7 #11 O3 40 45 32 0 113.202 -3.230 -0.030 0.072 0.300 O4 N7 #11 N6 32 45 40 0 120.467 4.035 0.002 0.006 0.300 N6 N7 #11 O4 40 45 32 0 120.467 4.035 -0.030 -0.090 0.300 N2 C1 #12 N3 40 78 76 0 131.737 1.587 -0.014 -0.017 0.300 N3 C1 #12 N2 76 78 40 0 131.737 1.587 0.001 0.001 0.300 N2 C1 #12 N5 40 78 76 0 119.220 -10.930 -0.014 0.115 0.300 N5 C1 #12 N2 76 78 40 0 119.220 -10.930 -0.004 0.031 0.300 N3 C1 #12 N5 76 78 76 0 108.925 -4.254 0.001 -0.002 0.300 N5 C1 #12 N3 76 78 76 0 108.925 -4.254 -0.004 0.012 0.300 N4 C2 #13 N5 76 78 76 0 108.793 -4.386 0.004 -0.013 0.300 N5 C2 #13 N4 76 78 76 0 108.793 -4.386 -0.008 0.025 0.300 N4 C2 #13 N6 76 78 40 0 119.764 -10.386 0.004 -0.030 0.300 N6 C2 #13 N4 40 78 76 0 119.764 -10.386 -0.014 0.109 0.300 N5 C2 #13 N6 76 78 40 0 131.337 1.187 -0.008 -0.007 0.300 N6 C2 #13 N5 40 78 76 0 131.337 1.187 -0.014 -0.012 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4537 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 N2 #6 32 45 32 40 10.236 0.345 0.150 O1 N1 N2 O2 #2 32 45 40 32 -9.573 0.301 0.150 O2 N1 N2 O1 #1 32 45 40 32 9.039 0.269 0.150 N1 N2 C1 H2 #15 45 40 78 28 24.841 0.406 0.030 N1 N2 H2 C1 #12 45 40 28 78 -26.459 0.460 0.030 C1 N2 H2 N1 #5 78 40 28 45 24.913 0.408 0.030 N7 N6 C2 H1 #14 45 40 78 28 -22.336 0.328 0.030 N7 N6 H1 C2 #13 45 40 28 78 23.496 0.363 0.030 C2 N6 H1 N7 #11 78 40 28 45 -22.216 0.325 0.030 O3 N7 O4 N6 #10 32 45 32 40 9.178 0.277 0.150 O3 N7 N6 O4 #4 32 45 40 32 -8.114 0.217 0.150 O4 N7 N6 O3 #3 32 45 40 32 8.657 0.246 0.150 N2 C1 N3 N5 #9 40 78 76 76 3.874 0.015 0.045 N2 C1 N5 N3 #7 40 78 76 76 -3.312 0.011 0.045 N3 C1 N5 N2 #6 76 78 76 40 3.055 0.009 0.045 N4 C2 N5 N6 #10 76 78 76 40 2.894 0.008 0.045 N4 C2 N6 N5 #9 76 78 40 76 -3.157 0.010 0.045 N5 C2 N6 N4 #8 76 78 40 76 3.650 0.013 0.045 TOTAL OUT-OF-PLANE STRAIN ENERGY = 4.0107 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 N2 #6 C1 32 45 40 78 0 -58.795 2.634 0.000 3.600 0.000 O1 N1 #5 N2 #6 H2 32 45 40 28 0 150.827 0.855 0.000 3.600 0.000 O2 N1 #5 N2 #6 C1 32 45 40 78 0 131.645 2.010 0.000 3.600 0.000 O2 N1 #5 N2 #6 H2 32 45 40 28 0 -18.732 0.371 0.000 3.600 0.000 O3 N7 #11 N6 #10 C2 32 45 40 78 0 -136.348 1.715 0.000 3.600 0.000 O3 N7 #11 N6 #10 H1 32 45 40 28 0 17.117 0.312 0.000 3.600 0.000 O4 N7 #11 N6 #10 C2 32 45 40 78 0 53.077 2.301 0.000 3.600 0.000 O4 N7 #11 N6 #10 H1 32 45 40 28 0 -153.458 0.719 0.000 3.600 0.000 N1 N2 #6 C1 #12 N3 45 40 78 76 0 5.996 0.039 0.000 3.600 0.000 N1 N2 #6 C1 #12 N5 45 40 78 76 0 -169.564 0.118 0.000 3.600 0.000 N2 C1 #12 N3 #7 N4 40 78 76 76 0 -175.544 0.022 0.000 3.600 0.000 N2 C1 #12 N5 #9 C2 40 78 76 78 0 175.815 0.019 0.000 3.600 0.000 N3 N4 #8 C2 #13 N5 76 76 78 76 0 -0.522 0.000 0.000 3.600 0.000 N3 N4 #8 C2 #13 N6 76 76 78 40 0 -177.187 0.009 0.000 3.600 0.000 N3 C1 #12 N2 #6 H2 76 78 40 28 0 158.137 0.499 0.000 3.600 0.000 N3 C1 #12 N5 #9 C2 76 78 76 78 0 -0.684 0.001 0.000 3.600 0.000 N4 N3 #7 C1 #12 N5 76 76 78 76 0 0.361 0.000 0.000 3.600 0.000 N4 C2 #13 N5 #9 C1 76 78 76 78 0 0.745 0.001 0.000 3.600 0.000 N4 C2 #13 N6 #10 N7 76 78 40 45 0 170.877 0.091 0.000 3.600 0.000 N4 C2 #13 N6 #10 H1 76 78 40 28 0 15.943 0.272 0.000 3.600 0.000 N5 C1 #12 N2 #6 H2 76 78 40 28 0 -17.423 0.323 0.000 3.600 0.000 N5 C2 #13 N6 #10 N7 76 78 40 45 0 -4.918 0.026 0.000 3.600 0.000 N5 C2 #13 N6 #10 H1 76 78 40 28 0 -159.851 0.427 0.000 3.600 0.000 N6 C2 #13 N5 #9 C1 40 78 76 78 0 176.889 0.011 0.000 3.600 0.000 C1 N3 #7 N4 #8 C2 78 76 76 78 0 0.098 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 12.7743 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -252.129 11.427 23.509 -12.082 -276.269 12.713 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #7 O1 #1 2.899 1.119 2.026 -0.908 38.054 3.877 0.069 N3 #7 O2 #2 3.861 -0.069 0.073 -0.142 28.701 3.877 0.069 N3 #7 N1 #5 2.843 2.472 3.888 -1.417 -58.413 4.050 0.072 N4 #8 O1 #1 4.249 -0.055 0.021 -0.076 26.111 3.877 0.069 N4 #8 O3 #3 4.359 -0.049 0.015 -0.064 25.456 3.877 0.069 N4 #8 O4 #4 4.090 -0.063 0.035 -0.097 27.112 3.877 0.069 N4 #8 N1 #5 4.140 -0.071 0.054 -0.125 -53.781 4.050 0.072 N4 #8 N2 #6 3.526 0.009 0.327 -0.317 22.634 3.986 0.071 N5 #9 O1 #1 4.088 -0.063 0.035 -0.098 40.336 3.877 0.069 N5 #9 O2 #2 4.317 -0.051 0.017 -0.068 38.227 3.877 0.069 N5 #9 O3 #3 3.907 -0.069 0.063 -0.132 42.185 3.877 0.069 N5 #9 O4 #4 2.862 1.322 2.310 -0.987 57.328 3.877 0.069 N5 #9 N1 #5 3.504 0.059 0.429 -0.370 -70.712 4.050 0.072 N6 #10 N3 #7 3.477 0.038 0.386 -0.347 22.949 3.986 0.071 N7 #11 N3 #7 4.462 -0.056 0.020 -0.076 -49.948 4.050 0.072 N7 #11 N4 #8 3.527 0.043 0.398 -0.355 -47.253 4.050 0.072 N7 #11 N5 #9 2.853 2.381 3.767 -1.386 -86.580 4.050 0.072 C1 #12 O1 #1 2.777 2.205 3.468 -1.263 -33.415 3.955 0.064 C1 #12 O2 #2 3.235 0.255 0.730 -0.475 -28.756 3.955 0.064 C1 #12 O4 #4 4.187 -0.058 0.031 -0.089 -29.723 3.955 0.064 C1 #12 N6 #10 3.507 0.057 0.406 -0.349 -25.533 4.055 0.068 C1 #12 N7 #11 4.135 -0.069 0.065 -0.134 60.416 4.115 0.069 C2 #13 O3 #3 3.269 0.205 0.649 -0.444 -28.463 3.955 0.064 C2 #13 O4 #4 2.766 2.295 3.588 -1.294 -33.536 3.955 0.064 C2 #13 N1 #5 4.424 -0.059 0.027 -0.086 56.519 4.115 0.069 C2 #13 N2 #6 3.449 0.104 0.494 -0.389 -25.959 4.055 0.068 H1 #14 O3 #3 2.376 -0.017 0.035 -0.051 -21.357 2.494 0.019 H1 #14 N4 #8 2.507 -0.013 0.038 -0.051 -25.323 2.674 0.017 H2 #15 O2 #2 2.384 -0.017 0.033 -0.050 -21.279 2.494 0.019 H2 #15 N5 #9 2.491 -0.012 0.041 -0.053 -37.899 2.674 0.017 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUBNET : 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P 9909908401 MOL halgren O E = -13.2613 G = 9.66E-07 MMFF94S New Structure Name/Conformational Index: DUBNET RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2 C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5 H82 #21 5 H83 #22 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC H82 #21 HC H83 #22 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420 N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288 C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690 C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.26130 Bond Stretching 3.10778 Angle Bending 50.22016 Out-of-Plane Bending 2.21201 Stretch-Bend -3.57055 Bond Torsion Rotatable Bonds -2.67383 Ring Bonds -1.71689 Total Torsion -4.39072 Nonbonded vdW Repulsion 30.62928 vdW Attraction -18.74960 Net vdW 11.87968 Electrostatic -72.71967 RMS gradient = 3.26E-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 #11 7 3 0 1.221 1.222 -0.001 0.002 12.950 O2 #2 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950 N1 #3 N3 #5 10 10 0 1.399 1.374 0.025 0.166 3.977 N1 #3 C1 #6 10 1 0 1.467 1.436 0.031 0.307 4.664 N1 #3 C6 #11 10 3 0 1.381 1.369 0.012 0.064 5.829 N2 #4 C6 #11 10 3 0 1.394 1.369 0.025 0.253 5.829 N2 #4 C7 #12 10 3 0 1.394 1.369 0.025 0.253 5.829 N2 #4 C8 #13 10 1 0 1.437 1.436 0.001 0.000 4.664 N3 #5 C4 #9 10 1 0 1.467 1.436 0.031 0.308 4.664 N3 #5 C7 #12 10 3 0 1.381 1.369 0.012 0.064 5.829 C1 #6 C2 #7 1 2 0 1.520 1.482 0.038 0.434 4.539 C1 #6 C5 #10 1 1 0 1.541 1.508 0.033 0.315 4.258 C1 #6 H1 #14 1 5 0 1.089 1.093 -0.004 0.005 4.766 C2 #7 C3 #8 2 2 0 1.348 1.333 0.015 0.156 9.505 C2 #7 H2 #15 2 5 0 1.079 1.083 -0.004 0.007 5.170 C3 #8 C4 #9 2 1 0 1.520 1.482 0.038 0.435 4.539 C3 #8 H3 #16 2 5 0 1.079 1.083 -0.004 0.007 5.170 C4 #9 C5 #10 1 1 0 1.541 1.508 0.033 0.315 4.258 C4 #9 H4 #17 1 5 0 1.089 1.093 -0.004 0.005 4.766 C5 #10 H51 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #10 H52 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #13 H81 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #13 H82 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #13 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.1078 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N3 N1 #3 C1 10 10 1 0 106.555 111.009 -4.454 0.559 1.247 N3 N1 #3 C6 10 10 3 0 108.705 115.377 -6.672 1.209 1.184 C1 N1 #3 C6 1 10 3 0 135.596 119.600 15.996 4.091 0.821 C6 N2 #4 C7 3 10 3 0 110.053 120.274 -10.221 1.740 0.709 C6 N2 #4 C8 3 10 1 0 124.275 119.600 4.675 0.381 0.821 C7 N2 #4 C8 3 10 1 0 124.281 119.600 4.681 0.381 0.821 N1 N3 #5 C4 10 10 1 0 106.558 111.009 -4.451 0.559 1.247 N1 N3 #5 C7 10 10 3 0 108.709 115.377 -6.668 1.208 1.184 C4 N3 #5 C7 1 10 3 0 135.587 119.600 15.987 4.087 0.821 N1 C1 #6 C2 10 1 2 0 105.768 107.963 -2.195 0.124 1.160 N1 C1 #6 C5 10 1 1 0 99.769 109.960 -10.191 2.561 1.050 N1 C1 #6 H1 10 1 5 0 114.866 107.646 7.220 0.803 0.740 C2 C1 #6 C5 2 1 1 0 98.183 109.445 -11.262 2.207 0.736 C2 C1 #6 H1 2 1 5 0 116.975 110.292 6.683 0.590 0.632 C5 C1 #6 H1 1 1 5 0 118.605 110.549 8.056 0.854 0.636 C1 C2 #7 C3 1 2 2 0 106.954 122.141 -15.187 3.758 0.672 C1 C2 #7 H2 1 2 5 0 125.655 120.108 5.547 0.289 0.446 C3 C2 #7 H2 2 2 5 0 127.293 121.004 6.289 0.443 0.535 C2 C3 #8 C4 2 2 1 0 106.961 122.141 -15.180 3.754 0.672 C2 C3 #8 H3 2 2 5 0 127.293 121.004 6.289 0.443 0.535 C4 C3 #8 H3 1 2 5 0 125.648 120.108 5.540 0.288 0.446 N3 C4 #9 C3 10 1 2 0 105.766 107.963 -2.197 0.125 1.160 N3 C4 #9 C5 10 1 1 0 99.763 109.960 -10.197 2.564 1.050 N3 C4 #9 H4 10 1 5 0 114.870 107.646 7.224 0.804 0.740 C3 C4 #9 C5 2 1 1 0 98.177 109.445 -11.268 2.210 0.736 C3 C4 #9 H4 2 1 5 0 116.987 110.292 6.695 0.592 0.632 C5 C4 #9 H4 1 1 5 0 118.599 110.549 8.050 0.853 0.636 C1 C5 #10 C4 1 1 1 0 92.952 109.608 -16.656 5.777 0.851 C1 C5 #10 H51 1 1 5 0 112.509 110.549 1.960 0.053 0.636 C1 C5 #10 H52 1 1 5 0 114.221 110.549 3.672 0.183 0.636 C4 C5 #10 H51 1 1 5 0 112.511 110.549 1.962 0.053 0.636 C4 C5 #10 H52 1 1 5 0 114.228 110.549 3.679 0.184 0.636 H51 C5 #10 H52 5 1 5 0 109.654 108.836 0.818 0.008 0.516 O1 C6 #11 N1 7 3 10 0 126.749 127.152 -0.403 0.003 0.907 O1 C6 #11 N2 7 3 10 0 127.258 127.152 0.106 0.000 0.907 N1 C6 #11 N2 10 3 10 0 105.802 114.923 -9.121 3.127 1.612 O2 C7 #12 N2 7 3 10 0 127.255 127.152 0.103 0.000 0.907 O2 C7 #12 N3 7 3 10 0 126.753 127.152 -0.399 0.003 0.907 N2 C7 #12 N3 10 3 10 0 105.800 114.923 -9.123 3.128 1.612 N2 C8 #13 H81 10 1 5 0 108.354 107.646 0.708 0.008 0.740 N2 C8 #13 H82 10 1 5 0 110.025 107.646 2.379 0.090 0.740 N2 C8 #13 H83 10 1 5 0 110.021 107.646 2.375 0.090 0.740 H81 C8 #13 H82 5 1 5 0 108.898 108.836 0.062 0.000 0.516 H81 C8 #13 H83 5 1 5 0 108.895 108.836 0.059 0.000 0.516 H82 C8 #13 H83 5 1 5 0 110.598 108.836 1.762 0.035 0.516 TOTAL ANGLE STRAIN ENERGY = 50.2202 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N3 N1 #3 C1 10 10 1 0 106.555 -4.454 0.025 -0.083 0.300 C1 N1 #3 N3 1 10 10 0 106.555 -4.454 0.031 -0.105 0.300 N3 N1 #3 C6 10 10 3 0 108.705 -6.672 0.025 -0.124 0.300 C6 N1 #3 N3 3 10 10 0 108.705 -6.672 0.012 -0.063 0.300 C1 N1 #3 C6 1 10 3 0 135.596 15.996 0.031 -0.026 -0.021 C6 N1 #3 C1 3 10 1 0 135.596 15.996 0.012 0.170 0.340 C6 N2 #4 C7 3 10 3 0 110.053 -10.221 0.025 0.142 -0.219 C7 N2 #4 C6 3 10 3 0 110.053 -10.221 0.025 0.142 -0.219 C6 N2 #4 C8 3 10 1 0 124.275 4.675 0.025 0.101 0.340 C8 N2 #4 C6 1 10 3 0 124.275 4.675 0.001 0.000 -0.021 C7 N2 #4 C8 3 10 1 0 124.281 4.681 0.025 0.101 0.340 C8 N2 #4 C7 1 10 3 0 124.281 4.681 0.001 0.000 -0.021 N1 N3 #5 C4 10 10 1 0 106.558 -4.451 0.025 -0.083 0.300 C4 N3 #5 N1 1 10 10 0 106.558 -4.451 0.031 -0.105 0.300 N1 N3 #5 C7 10 10 3 0 108.709 -6.668 0.025 -0.124 0.300 C7 N3 #5 N1 3 10 10 0 108.709 -6.668 0.012 -0.063 0.300 C4 N3 #5 C7 1 10 3 0 135.587 15.987 0.031 -0.026 -0.021 C7 N3 #5 C4 3 10 1 0 135.587 15.987 0.012 0.170 0.340 N1 C1 #6 C2 10 1 2 0 105.768 -2.195 0.031 -0.052 0.300 C2 C1 #6 N1 2 1 10 0 105.768 -2.195 0.038 -0.063 0.300 N1 C1 #6 C5 10 1 1 0 99.769 -10.191 0.031 -0.270 0.338 C5 C1 #6 N1 1 1 10 0 99.769 -10.191 0.033 -0.159 0.187 N1 C1 #6 H1 10 1 5 0 114.866 7.220 0.031 0.148 0.261 H1 C1 #6 N1 5 1 10 0 114.866 7.220 -0.004 -0.003 0.043 C2 C1 #6 C5 2 1 1 0 98.183 -11.262 0.038 -0.211 0.197 C5 C1 #6 C2 1 1 2 0 98.183 -11.262 0.033 -0.127 0.136 C2 C1 #6 H1 2 1 5 0 116.975 6.683 0.038 0.149 0.234 H1 C1 #6 C2 5 1 2 0 116.975 6.683 -0.004 -0.006 0.088 C5 C1 #6 H1 1 1 5 0 118.605 8.056 0.033 0.152 0.227 H1 C1 #6 C5 5 1 1 0 118.605 8.056 -0.004 -0.005 0.070 C1 C2 #7 C3 1 2 2 0 106.954 -15.187 0.038 -0.293 0.203 C3 C2 #7 C1 2 2 1 0 106.954 -15.187 0.015 -0.121 0.207 C1 C2 #7 H2 1 2 5 0 125.655 5.547 0.038 0.113 0.215 H2 C2 #7 C1 5 2 1 0 125.655 5.547 -0.004 -0.008 0.128 C3 C2 #7 H2 2 2 5 0 127.293 6.289 0.015 0.050 0.207 H2 C2 #7 C3 5 2 2 0 127.293 6.289 -0.004 -0.011 0.157 C2 C3 #8 C4 2 2 1 0 106.961 -15.180 0.015 -0.121 0.207 C4 C3 #8 C2 1 2 2 0 106.961 -15.180 0.038 -0.293 0.203 C2 C3 #8 H3 2 2 5 0 127.293 6.289 0.015 0.050 0.207 H3 C3 #8 C2 5 2 2 0 127.293 6.289 -0.004 -0.011 0.157 C4 C3 #8 H3 1 2 5 0 125.648 5.540 0.038 0.113 0.215 H3 C3 #8 C4 5 2 1 0 125.648 5.540 -0.004 -0.008 0.128 N3 C4 #9 C3 10 1 2 0 105.766 -2.197 0.031 -0.052 0.300 C3 C4 #9 N3 2 1 10 0 105.766 -2.197 0.038 -0.063 0.300 N3 C4 #9 C5 10 1 1 0 99.763 -10.197 0.031 -0.271 0.338 C5 C4 #9 N3 1 1 10 0 99.763 -10.197 0.033 -0.159 0.187 N3 C4 #9 H4 10 1 5 0 114.870 7.224 0.031 0.148 0.261 H4 C4 #9 N3 5 1 10 0 114.870 7.224 -0.004 -0.003 0.043 C3 C4 #9 C5 2 1 1 0 98.177 -11.268 0.038 -0.211 0.197 C5 C4 #9 C3 1 1 2 0 98.177 -11.268 0.033 -0.128 0.136 C3 C4 #9 H4 2 1 5 0 116.987 6.695 0.038 0.149 0.234 H4 C4 #9 C3 5 1 2 0 116.987 6.695 -0.004 -0.006 0.088 C5 C4 #9 H4 1 1 5 0 118.599 8.050 0.033 0.152 0.227 H4 C4 #9 C5 5 1 1 0 118.599 8.050 -0.004 -0.006 0.070 C1 C5 #10 C4 1 1 1 0 92.952 -16.656 0.033 -0.285 0.206 C4 C5 #10 C1 1 1 1 0 92.952 -16.656 0.033 -0.286 0.206 C1 C5 #10 H51 1 1 5 0 112.509 1.960 0.033 0.037 0.227 H51 C5 #10 C1 5 1 1 0 112.509 1.960 0.004 0.001 0.070 C1 C5 #10 H52 1 1 5 0 114.221 3.672 0.033 0.069 0.227 H52 C5 #10 C1 5 1 1 0 114.221 3.672 0.004 0.002 0.070 C4 C5 #10 H51 1 1 5 0 112.511 1.962 0.033 0.037 0.227 H51 C5 #10 C4 5 1 1 0 112.511 1.962 0.004 0.001 0.070 C4 C5 #10 H52 1 1 5 0 114.228 3.679 0.033 0.070 0.227 H52 C5 #10 C4 5 1 1 0 114.228 3.679 0.004 0.002 0.070 H51 C5 #10 H52 5 1 5 0 109.654 0.818 0.004 0.001 0.115 H52 C5 #10 H51 5 1 5 0 109.654 0.818 0.004 0.001 0.115 O1 C6 #11 N1 7 3 10 0 126.749 -0.403 -0.001 0.001 0.771 N1 C6 #11 O1 10 3 7 0 126.749 -0.403 0.012 -0.004 0.353 O1 C6 #11 N2 7 3 10 0 127.258 0.106 -0.001 0.000 0.771 N2 C6 #11 O1 10 3 7 0 127.258 0.106 0.025 0.002 0.353 N1 C6 #11 N2 10 3 10 0 105.802 -9.121 0.012 -0.300 1.050 N2 C6 #11 N1 10 3 10 0 105.802 -9.121 0.025 -0.606 1.050 O2 C7 #12 N2 7 3 10 0 127.255 0.103 -0.001 0.000 0.771 N2 C7 #12 O2 10 3 7 0 127.255 0.103 0.025 0.002 0.353 O2 C7 #12 N3 7 3 10 0 126.753 -0.399 -0.001 0.001 0.771 N3 C7 #12 O2 10 3 7 0 126.753 -0.399 0.012 -0.004 0.353 N2 C7 #12 N3 10 3 10 0 105.800 -9.123 0.025 -0.606 1.050 N3 C7 #12 N2 10 3 10 0 105.800 -9.123 0.012 -0.300 1.050 N2 C8 #13 H81 10 1 5 0 108.354 0.708 0.001 0.000 0.261 H81 C8 #13 N2 5 1 10 0 108.354 0.708 0.001 0.000 0.043 N2 C8 #13 H82 10 1 5 0 110.025 2.379 0.001 0.001 0.261 H82 C8 #13 N2 5 1 10 0 110.025 2.379 0.000 0.000 0.043 N2 C8 #13 H83 10 1 5 0 110.021 2.375 0.001 0.001 0.261 H83 C8 #13 N2 5 1 10 0 110.021 2.375 0.000 0.000 0.043 H81 C8 #13 H82 5 1 5 0 108.898 0.062 0.001 0.000 0.115 H82 C8 #13 H81 5 1 5 0 108.898 0.062 0.000 0.000 0.115 H81 C8 #13 H83 5 1 5 0 108.895 0.059 0.001 0.000 0.115 H83 C8 #13 H81 5 1 5 0 108.895 0.059 0.000 0.000 0.115 H82 C8 #13 H83 5 1 5 0 110.598 1.762 0.000 0.000 0.115 H83 C8 #13 H82 5 1 5 0 110.598 1.762 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -3.5706 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N1 C1 C6 #11 10 10 1 3 25.877 0.220 0.015 N3 N1 C6 C1 #6 10 10 3 1 -26.211 0.226 0.015 C1 N1 C6 N3 #5 1 10 3 10 36.719 0.443 0.015 C6 N2 C7 C8 #13 3 10 3 1 -10.713 0.038 0.015 C6 N2 C8 C7 #12 3 10 1 3 12.200 0.049 0.015 C7 N2 C8 C6 #11 3 10 1 3 -12.201 0.049 0.015 N1 N3 C4 C7 #12 10 10 1 3 -25.880 0.220 0.015 N1 N3 C7 C4 #9 10 10 3 1 26.214 0.226 0.015 C4 N3 C7 N1 #3 1 10 3 10 -36.716 0.443 0.015 C1 C2 C3 H2 #15 1 2 2 5 2.750 0.002 0.013 C1 C2 H2 C3 #8 1 2 5 2 -3.238 0.003 0.013 C3 C2 H2 C1 #6 2 2 5 1 3.308 0.003 0.013 C2 C3 C4 H3 #16 2 2 1 5 2.757 0.002 0.013 C2 C3 H3 C4 #9 2 2 5 1 -3.315 0.003 0.013 C4 C3 H3 C2 #7 1 2 5 2 3.246 0.003 0.013 O1 C6 N1 N2 #4 7 3 10 10 -4.575 0.052 0.113 O1 C6 N2 N1 #3 7 3 10 10 4.605 0.053 0.113 N1 C6 N2 O1 #1 10 3 10 7 -3.808 0.036 0.113 O2 C7 N2 N3 #5 7 3 10 10 -4.609 0.053 0.113 O2 C7 N3 N2 #4 7 3 10 10 4.578 0.052 0.113 N2 C7 N3 O2 #2 10 3 10 7 -3.811 0.036 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2120 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C6 #11 N1 #3 N3 7 3 10 10 0 169.470 0.200 0.000 6.000 0.000 O1 C6 #11 N1 #3 C1 7 3 10 1 0 28.611 0.965 -0.491 6.218 0.000 O1 C6 #11 N2 #4 C7 7 3 10 3 0 -165.640 -0.044 0.733 -0.543 -0.163 O1 C6 #11 N2 #4 C8 7 3 10 1 0 1.359 -0.487 -0.491 6.218 0.000 O2 C7 #12 N2 #4 C6 7 3 10 3 0 165.636 -0.044 0.733 -0.543 -0.163 O2 C7 #12 N2 #4 C8 7 3 10 1 0 -1.362 -0.487 -0.491 6.218 0.000 O2 C7 #12 N3 #5 N1 7 3 10 10 0 -169.464 0.201 0.000 6.000 0.000 O2 C7 #12 N3 #5 C4 7 3 10 1 0 -28.603 0.964 -0.491 6.218 0.000 N1 N3 #5 C4 #9 C3 10 10 1 2 0 66.409 0.008 0.000 0.000 0.300 N1 N3 #5 C4 #9 C5 10 10 1 1 5 -35.043 0.000 0.000 0.000 0.000 N1 N3 #5 C4 #9 H4 10 10 1 5 0 -163.003 0.056 0.000 0.000 0.300 N1 N3 #5 C7 #12 N2 10 10 3 10 0 5.777 0.061 0.000 6.000 0.000 N1 C1 #6 C2 #7 C3 10 1 2 2 0 66.699 -0.020 0.000 0.000 -0.650 N1 C1 #6 C2 #7 H2 10 1 2 5 0 -109.915 0.000 0.000 0.000 0.000 N1 C1 #6 C5 #10 C4 10 1 1 1 5 -53.053 -0.302 0.200 -0.800 1.500 N1 C1 #6 C5 #10 H51 10 1 1 5 0 62.819 0.002 0.000 0.000 0.418 N1 C1 #6 C5 #10 H52 10 1 1 5 0 -171.333 0.021 0.000 0.000 0.418 N1 C6 #11 N2 #4 C7 10 3 10 3 0 9.573 0.166 0.000 6.000 0.000 N1 C6 #11 N2 #4 C8 10 3 10 1 0 176.572 0.021 0.000 6.000 0.000 N2 C6 #11 N1 #3 N3 10 3 10 10 0 -5.775 0.061 0.000 6.000 0.000 N2 C6 #11 N1 #3 C1 10 3 10 1 0 -146.634 1.815 0.000 6.000 0.000 N2 C7 #12 N3 #5 C4 10 3 10 1 0 146.638 1.815 0.000 6.000 0.000 N3 N1 #3 C1 #6 C2 10 10 1 2 0 -66.420 0.008 0.000 0.000 0.300 N3 N1 #3 C1 #6 C5 10 10 1 1 5 35.040 0.000 0.000 0.000 0.000 N3 N1 #3 C1 #6 H1 10 10 1 5 0 163.010 0.056 0.000 0.000 0.300 N3 C4 #9 C3 #8 C2 10 1 2 2 0 -66.688 -0.020 0.000 0.000 -0.650 N3 C4 #9 C3 #8 H3 10 1 2 5 0 109.919 0.000 0.000 0.000 0.000 N3 C4 #9 C5 #10 C1 10 1 1 1 5 53.051 -0.302 0.200 -0.800 1.500 N3 C4 #9 C5 #10 H51 10 1 1 5 0 -62.819 0.002 0.000 0.000 0.418 N3 C4 #9 C5 #10 H52 10 1 1 5 0 171.325 0.021 0.000 0.000 0.418 N3 C7 #12 N2 #4 C6 10 3 10 3 0 -9.574 0.166 0.000 6.000 0.000 N3 C7 #12 N2 #4 C8 10 3 10 1 0 -176.572 0.021 0.000 6.000 0.000 C1 N1 #3 N3 #5 C4 1 10 10 1 5 0.002 0.000 0.000 0.000 0.000 C1 N1 #3 N3 #5 C7 1 10 10 3 0 152.561 0.000 0.000 0.000 0.000 C1 C2 #7 C3 #8 C4 1 2 2 1 5 -0.003 0.000 0.000 12.000 0.000 C1 C2 #7 C3 #8 H3 1 2 2 5 0 -176.536 0.044 0.000 12.000 0.000 C1 C5 #10 C4 #9 C3 1 1 1 2 5 -54.603 -0.344 0.200 -0.800 1.500 C1 C5 #10 C4 #9 H4 1 1 1 5 0 178.491 0.000 0.639 -0.630 0.264 C2 C1 #6 N1 #3 C6 2 1 10 3 0 74.990 0.146 0.000 0.000 1.000 C2 C1 #6 C5 #10 C4 2 1 1 1 5 54.605 -0.344 0.200 -0.800 1.500 C2 C1 #6 C5 #10 H51 2 1 1 5 0 170.477 0.000 0.321 -0.411 0.144 C2 C1 #6 C5 #10 H52 2 1 1 5 0 -63.675 -0.097 0.321 -0.411 0.144 C2 C3 #8 C4 #9 C5 2 2 1 1 5 35.938 -0.226 0.000 0.000 -0.650 C2 C3 #8 C4 #9 H4 2 2 1 5 0 163.953 -0.111 0.501 -0.410 -0.535 C3 C2 #7 C1 #6 C5 2 2 1 1 5 -35.935 -0.226 0.000 0.000 -0.650 C3 C2 #7 C1 #6 H1 2 2 1 5 0 -163.955 -0.111 0.501 -0.410 -0.535 C3 C4 #9 N3 #5 C7 2 1 10 3 0 -75.003 0.146 0.000 0.000 1.000 C3 C4 #9 C5 #10 H51 2 1 1 5 0 -170.473 0.000 0.321 -0.411 0.144 C3 C4 #9 C5 #10 H52 2 1 1 5 0 63.671 -0.097 0.321 -0.411 0.144 C4 N3 #5 N1 #3 C6 1 10 10 3 0 -152.560 0.000 0.000 0.000 0.000 C4 C3 #8 C2 #7 H2 1 2 2 5 0 176.539 0.044 0.000 12.000 0.000 C4 C5 #10 C1 #6 H1 1 1 1 5 0 -178.496 0.000 0.639 -0.630 0.264 C5 C1 #6 N1 #3 C6 1 1 10 3 0 176.450 0.008 -0.884 0.578 0.818 C5 C1 #6 C2 #7 H2 1 1 2 5 0 147.451 0.209 0.075 0.000 0.358 C5 C4 #9 N3 #5 C7 1 1 10 3 0 -176.455 0.008 -0.884 0.578 0.818 C5 C4 #9 C3 #8 H3 1 1 2 5 0 -147.455 0.209 0.075 0.000 0.358 C6 N1 #3 N3 #5 C7 3 10 10 3 0 -0.001 0.000 0.000 0.000 0.000 C6 N1 #3 C1 #6 H1 3 10 1 5 0 -55.580 -0.795 -2.334 1.517 -0.065 C6 N2 #4 C8 #13 H81 3 10 1 5 0 -82.593 0.154 -2.334 1.517 -0.065 C6 N2 #4 C8 #13 H82 3 10 1 5 0 36.362 -1.595 -2.334 1.517 -0.065 C6 N2 #4 C8 #13 H83 3 10 1 5 0 158.458 0.104 -2.334 1.517 -0.065 C7 N2 #4 C8 #13 H81 3 10 1 5 0 82.589 0.154 -2.334 1.517 -0.065 C7 N2 #4 C8 #13 H82 3 10 1 5 0 -158.456 0.104 -2.334 1.517 -0.065 C7 N2 #4 C8 #13 H83 3 10 1 5 0 -36.360 -1.595 -2.334 1.517 -0.065 C7 N3 #5 C4 #9 H4 3 10 1 5 0 55.585 -0.795 -2.334 1.517 -0.065 H1 C1 #6 C2 #7 H2 5 1 2 5 0 19.431 -0.375 -0.523 -0.228 0.208 H1 C1 #6 C5 #10 H51 5 1 1 5 0 -62.625 -0.884 0.284 -1.386 0.314 H1 C1 #6 C5 #10 H52 5 1 1 5 0 63.224 -0.896 0.284 -1.386 0.314 H2 C2 #7 C3 #8 H3 5 2 2 5 0 0.006 0.000 0.000 12.000 0.000 H3 C3 #8 C4 #9 H4 5 2 1 5 0 -19.440 -0.375 -0.523 -0.228 0.208 H4 C4 #9 C5 #10 H51 5 1 1 5 0 62.621 -0.884 0.284 -1.386 0.314 H4 C4 #9 C5 #10 H52 5 1 1 5 0 -63.235 -0.897 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.3907 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -63.514 11.880 30.629 -18.750 -72.720 -2.674 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O2 #2 3.437 -0.046 0.187 -0.233 14.659 3.717 0.070 N3 #5 O1 #1 3.437 -0.046 0.187 -0.233 14.659 3.717 0.070 C1 #6 O1 #1 3.199 0.090 0.463 -0.372 -19.152 3.747 0.067 C1 #6 N2 #4 3.612 -0.044 0.192 -0.236 -12.523 3.914 0.070 C2 #7 O1 #1 3.774 -0.058 0.097 -0.155 14.265 3.916 0.061 C2 #7 N2 #4 3.980 -0.067 0.086 -0.153 9.976 4.055 0.068 C2 #7 N3 #5 2.750 3.346 5.009 -1.663 9.232 4.055 0.068 C3 #8 O2 #2 3.774 -0.058 0.097 -0.155 14.265 3.916 0.061 C3 #8 N1 #3 2.750 3.346 5.009 -1.663 9.232 4.055 0.068 C3 #8 N2 #4 3.980 -0.067 0.086 -0.153 9.976 4.055 0.068 C4 #9 O2 #2 3.199 0.090 0.463 -0.372 -19.152 3.747 0.067 C4 #9 N2 #4 3.612 -0.044 0.192 -0.236 -12.523 3.914 0.070 C5 #10 N2 #4 4.293 -0.055 0.021 -0.076 0.000 3.914 0.070 C6 #11 O2 #2 3.456 -0.035 0.199 -0.234 -27.941 3.776 0.066 C6 #11 C2 #7 3.250 0.455 1.055 -0.600 -15.008 4.095 0.067 C6 #11 C3 #8 3.694 -0.020 0.242 -0.262 -17.639 4.095 0.067 C6 #11 C4 #9 3.473 0.025 0.344 -0.319 21.378 3.961 0.068 C6 #11 C5 #10 3.681 -0.048 0.171 -0.219 0.000 3.961 0.068 C7 #12 O1 #1 3.456 -0.035 0.199 -0.234 -27.940 3.776 0.066 C7 #12 C1 #6 3.473 0.026 0.344 -0.319 21.378 3.961 0.068 C7 #12 C2 #7 3.694 -0.020 0.242 -0.262 -17.639 4.095 0.067 C7 #12 C3 #8 3.250 0.455 1.055 -0.600 -15.008 4.095 0.067 C7 #12 C5 #10 3.680 -0.048 0.171 -0.219 0.000 3.961 0.068 C8 #13 O1 #1 2.950 0.515 1.142 -0.628 -14.200 3.747 0.067 C8 #13 O2 #2 2.950 0.514 1.142 -0.627 -14.200 3.747 0.067 C8 #13 N1 #3 3.603 -0.042 0.198 -0.240 -7.368 3.914 0.070 C8 #13 N3 #5 3.603 -0.042 0.198 -0.240 -7.368 3.914 0.070 H1 #14 O1 #1 3.240 -0.036 0.042 -0.078 0.000 3.280 0.036 H1 #14 N3 #5 3.272 -0.017 0.086 -0.104 0.000 3.563 0.030 H1 #14 C3 #8 3.287 0.019 0.143 -0.125 0.000 3.793 0.025 H1 #14 C4 #9 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H1 #14 C6 #11 3.051 0.060 0.230 -0.171 0.000 3.633 0.027 H2 #15 N1 #3 3.177 -0.002 0.124 -0.125 -4.169 3.563 0.030 H2 #15 N3 #5 3.716 -0.028 0.017 -0.045 -4.763 3.563 0.030 H2 #15 C4 #9 3.364 -0.022 0.066 -0.087 4.796 3.599 0.028 H2 #15 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H2 #15 C6 #11 3.753 -0.026 0.018 -0.044 9.038 3.633 0.027 H2 #15 H1 #14 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022 H3 #16 N1 #3 3.716 -0.028 0.017 -0.045 -4.763 3.563 0.030 H3 #16 N3 #5 3.177 -0.002 0.124 -0.125 -4.169 3.563 0.030 H3 #16 C1 #6 3.364 -0.022 0.066 -0.087 4.796 3.599 0.028 H3 #16 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H3 #16 C7 #12 3.753 -0.026 0.018 -0.044 9.038 3.633 0.027 H3 #16 H2 #15 2.655 -0.003 0.087 -0.089 2.071 2.970 0.022 H4 #17 O2 #2 3.240 -0.036 0.042 -0.078 0.000 3.280 0.036 H4 #17 N1 #3 3.272 -0.017 0.086 -0.104 0.000 3.563 0.030 H4 #17 C1 #6 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H4 #17 C2 #7 3.287 0.019 0.143 -0.125 0.000 3.793 0.025 H4 #17 C7 #12 3.051 0.060 0.231 -0.171 0.000 3.633 0.027 H4 #17 H3 #16 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022 H51 #18 N1 #3 2.581 0.713 1.191 -0.478 0.000 3.563 0.030 H51 #18 N3 #5 2.581 0.713 1.191 -0.478 0.000 3.563 0.030 H51 #18 C2 #7 3.322 0.010 0.127 -0.116 0.000 3.793 0.025 H51 #18 C3 #8 3.322 0.010 0.127 -0.116 0.000 3.793 0.025 H51 #18 C6 #11 3.900 -0.024 0.011 -0.034 0.000 3.633 0.027 H51 #18 C7 #12 3.900 -0.024 0.011 -0.034 0.000 3.633 0.027 H51 #18 H1 #14 2.686 -0.007 0.076 -0.083 0.000 2.970 0.022 H51 #18 H4 #17 2.686 -0.007 0.076 -0.083 0.000 2.970 0.022 H52 #19 N1 #3 3.312 -0.021 0.075 -0.096 0.000 3.563 0.030 H52 #19 N3 #5 3.312 -0.021 0.075 -0.096 0.000 3.563 0.030 H52 #19 C2 #7 2.608 1.050 1.601 -0.551 0.000 3.793 0.025 H52 #19 C3 #8 2.608 1.050 1.601 -0.551 0.000 3.793 0.025 H52 #19 H1 #14 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H52 #19 H4 #17 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H81 #20 O1 #1 3.240 -0.036 0.042 -0.078 0.000 3.280 0.036 H81 #20 O2 #2 3.240 -0.036 0.042 -0.078 0.000 3.280 0.036 H81 #20 C6 #11 2.947 0.128 0.341 -0.214 0.000 3.633 0.027 H81 #20 C7 #12 2.947 0.128 0.341 -0.214 0.000 3.633 0.027 H82 #21 O1 #1 2.735 0.094 0.330 -0.236 0.000 3.280 0.036 H82 #21 C6 #11 2.686 0.514 0.901 -0.387 0.000 3.633 0.027 H82 #21 C7 #12 3.365 -0.019 0.072 -0.091 0.000 3.633 0.027 H83 #22 O2 #2 2.735 0.094 0.330 -0.236 0.000 3.280 0.036 H83 #22 C6 #11 3.365 -0.019 0.072 -0.091 0.000 3.633 0.027 H83 #22 C7 #12 2.686 0.514 0.901 -0.387 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUJHEV : 1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE 9909908401 MOL halgren O E = 4.8007 G = 9.68E-07 MMFF94S New Structure Name/Conformational Index: DUJHEV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2 C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10 C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5 H62 #17 5 H63 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC H62 #17 HC H63 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041 C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278 C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000 C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 4.80071 Bond Stretching 1.80983 Angle Bending 7.58246 Out-of-Plane Bending 0.00000 Stretch-Bend 0.41887 Bond Torsion Rotatable Bonds 0.65729 Ring Bonds 0.00000 Total Torsion 0.65729 Nonbonded vdW Repulsion 32.57748 vdW Attraction -16.40285 Net vdW 16.17463 Electrostatic -21.84238 RMS gradient = 4.55E-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 O1 #2 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748 S1 #1 C2 #5 18 2 0 1.711 1.728 -0.017 0.085 3.789 S1 #1 C3 #6 18 2 0 1.713 1.728 -0.015 0.059 3.789 C1 #4 C2 #5 2 2 0 1.335 1.333 0.002 0.002 9.505 C1 #4 N1 #8 2 10 0 1.391 1.362 0.029 0.355 6.329 C1 #4 H1 #12 2 5 0 1.091 1.083 0.008 0.023 5.170 C2 #5 H2 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170 C3 #6 C4 #7 2 2 0 1.336 1.333 0.003 0.006 9.505 C3 #6 H3 #14 2 5 0 1.080 1.083 -0.003 0.003 5.170 C4 #7 N1 #8 2 10 0 1.388 1.362 0.026 0.284 6.329 C4 #7 H4 #15 2 5 0 1.086 1.083 0.003 0.004 5.170 N1 #8 C5 #9 10 3 0 1.413 1.369 0.044 0.737 5.829 C5 #9 C6 #10 3 1 0 1.511 1.492 0.019 0.107 4.190 C5 #9 O3 #11 3 7 0 1.234 1.222 0.012 0.142 12.950 C6 #10 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #10 H63 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.8098 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.764 120.924 -1.160 0.047 1.569 O1 S1 #1 C2 32 18 2 0 108.118 108.979 -0.861 0.023 1.422 O1 S1 #1 C3 32 18 2 0 107.787 108.979 -1.192 0.045 1.422 O2 S1 #1 C2 32 18 2 0 108.114 108.979 -0.865 0.023 1.422 O2 S1 #1 C3 32 18 2 0 107.782 108.979 -1.197 0.045 1.422 C2 S1 #1 C3 2 18 2 0 104.211 101.492 2.719 0.199 1.254 C2 C1 #4 N1 2 2 10 0 128.285 120.828 7.457 1.159 1.003 C2 C1 #4 H1 2 2 5 0 116.940 121.004 -4.064 0.199 0.535 N1 C1 #4 H1 10 2 5 0 114.775 114.859 -0.084 0.000 0.667 S1 C2 #5 C1 18 2 2 0 120.772 114.561 6.211 0.845 1.044 S1 C2 #5 H2 18 2 5 0 117.200 119.053 -1.853 0.042 0.548 C1 C2 #5 H2 2 2 5 0 122.028 121.004 1.024 0.012 0.535 S1 C3 #6 C4 18 2 2 0 121.108 114.561 6.547 0.936 1.044 S1 C3 #6 H3 18 2 5 0 116.740 119.053 -2.313 0.065 0.548 C4 C3 #6 H3 2 2 5 0 122.152 121.004 1.148 0.015 0.535 C3 C4 #7 N1 2 2 10 0 127.846 120.828 7.018 1.030 1.003 C3 C4 #7 H4 2 2 5 0 115.817 121.004 -5.187 0.327 0.535 N1 C4 #7 H4 10 2 5 0 116.337 114.859 1.478 0.032 0.667 C1 N1 #8 C4 2 10 2 0 117.778 112.878 4.900 0.583 1.146 C1 N1 #8 C5 2 10 3 0 118.144 120.703 -2.559 0.146 1.000 C4 N1 #8 C5 2 10 3 0 124.078 120.703 3.375 0.244 1.000 N1 C5 #9 C6 10 3 1 0 117.612 112.735 4.877 0.496 0.984 N1 C5 #9 O3 10 3 7 0 123.202 127.152 -3.950 0.319 0.907 C6 C5 #9 O3 1 3 7 0 119.186 124.410 -5.224 0.582 0.938 C5 C6 #10 H61 3 1 5 0 110.335 108.385 1.950 0.053 0.650 C5 C6 #10 H62 3 1 5 0 109.308 108.385 0.923 0.012 0.650 C5 C6 #10 H63 3 1 5 0 110.335 108.385 1.950 0.053 0.650 H61 C6 #10 H62 5 1 5 0 108.068 108.836 -0.768 0.007 0.516 H61 C6 #10 H63 5 1 5 0 110.657 108.836 1.821 0.037 0.516 H62 C6 #10 H63 5 1 5 0 108.070 108.836 -0.766 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 7.5825 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.764 -1.160 0.000 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 119.764 -1.160 0.001 -0.001 0.404 O1 S1 #1 C2 32 18 2 0 108.118 -0.861 0.000 0.000 0.300 C2 S1 #1 O1 2 18 32 0 108.118 -0.861 -0.017 0.011 0.300 O1 S1 #1 C3 32 18 2 0 107.787 -1.192 0.000 0.000 0.300 C3 S1 #1 O1 2 18 32 0 107.787 -1.192 -0.015 0.013 0.300 O2 S1 #1 C2 32 18 2 0 108.114 -0.865 0.001 0.000 0.300 C2 S1 #1 O2 2 18 32 0 108.114 -0.865 -0.017 0.011 0.300 O2 S1 #1 C3 32 18 2 0 107.782 -1.197 0.001 0.000 0.300 C3 S1 #1 O2 2 18 32 0 107.782 -1.197 -0.015 0.013 0.300 C2 S1 #1 C3 2 18 2 0 104.211 2.719 -0.017 -0.035 0.300 C3 S1 #1 C2 2 18 2 0 104.211 2.719 -0.015 -0.030 0.300 C2 C1 #4 N1 2 2 10 0 128.285 7.457 0.002 0.010 0.300 N1 C1 #4 C2 10 2 2 0 128.285 7.457 0.029 0.161 0.300 C2 C1 #4 H1 2 2 5 0 116.940 -4.064 0.002 -0.004 0.207 H1 C1 #4 C2 5 2 2 0 116.940 -4.064 0.008 -0.013 0.157 N1 C1 #4 H1 10 2 5 0 114.775 -0.084 0.029 -0.002 0.300 H1 C1 #4 N1 5 2 10 0 114.775 -0.084 0.008 0.000 0.100 S1 C2 #5 C1 18 2 2 0 120.772 6.211 -0.017 -0.135 0.500 C1 C2 #5 S1 2 2 18 0 120.772 6.211 0.002 0.009 0.300 S1 C2 #5 H2 18 2 5 0 117.200 -1.853 -0.017 0.028 0.350 H2 C2 #5 S1 5 2 18 0 117.200 -1.853 -0.003 0.001 0.050 C1 C2 #5 H2 2 2 5 0 122.028 1.024 0.002 0.001 0.207 H2 C2 #5 C1 5 2 2 0 122.028 1.024 -0.003 -0.001 0.157 S1 C3 #6 C4 18 2 2 0 121.108 6.547 -0.015 -0.120 0.500 C4 C3 #6 S1 2 2 18 0 121.108 6.547 0.003 0.014 0.300 S1 C3 #6 H3 18 2 5 0 116.740 -2.313 -0.015 0.030 0.350 H3 C3 #6 S1 5 2 18 0 116.740 -2.313 -0.003 0.001 0.050 C4 C3 #6 H3 2 2 5 0 122.152 1.148 0.003 0.002 0.207 H3 C3 #6 C4 5 2 2 0 122.152 1.148 -0.003 -0.001 0.157 C3 C4 #7 N1 2 2 10 0 127.846 7.018 0.003 0.016 0.300 N1 C4 #7 C3 10 2 2 0 127.846 7.018 0.026 0.136 0.300 C3 C4 #7 H4 2 2 5 0 115.817 -5.187 0.003 -0.008 0.207 H4 C4 #7 C3 5 2 2 0 115.817 -5.187 0.003 -0.007 0.157 N1 C4 #7 H4 10 2 5 0 116.337 1.478 0.026 0.029 0.300 H4 C4 #7 N1 5 2 10 0 116.337 1.478 0.003 0.001 0.100 C1 N1 #8 C4 2 10 2 0 117.778 4.900 0.029 0.106 0.300 C4 N1 #8 C1 2 10 2 0 117.778 4.900 0.026 0.095 0.300 C1 N1 #8 C5 2 10 3 0 118.144 -2.559 0.029 -0.055 0.300 C5 N1 #8 C1 3 10 2 0 118.144 -2.559 0.044 -0.084 0.300 C4 N1 #8 C5 2 10 3 0 124.078 3.375 0.026 0.065 0.300 C5 N1 #8 C4 3 10 2 0 124.078 3.375 0.044 0.111 0.300 N1 C5 #9 C6 10 3 1 0 117.612 4.877 0.044 0.392 0.732 C6 C5 #9 N1 1 3 10 0 117.612 4.877 0.019 0.052 0.223 N1 C5 #9 O3 10 3 7 0 123.202 -3.950 0.044 -0.153 0.353 O3 C5 #9 N1 7 3 10 0 123.202 -3.950 0.012 -0.096 0.771 C6 C5 #9 O3 1 3 7 0 119.186 -5.224 0.019 -0.039 0.154 O3 C5 #9 C6 7 3 1 0 119.186 -5.224 0.012 -0.140 0.856 C5 C6 #10 H61 3 1 5 0 110.335 1.950 0.019 0.015 0.157 H61 C6 #10 C5 5 1 3 0 110.335 1.950 0.000 0.000 0.115 C5 C6 #10 H62 3 1 5 0 109.308 0.923 0.019 0.007 0.157 H62 C6 #10 C5 5 1 3 0 109.308 0.923 0.002 0.000 0.115 C5 C6 #10 H63 3 1 5 0 110.335 1.950 0.019 0.015 0.157 H63 C6 #10 C5 5 1 3 0 110.335 1.950 0.000 0.000 0.115 H61 C6 #10 H62 5 1 5 0 108.068 -0.768 0.000 0.000 0.115 H62 C6 #10 H61 5 1 5 0 108.068 -0.768 0.002 0.000 0.115 H61 C6 #10 H63 5 1 5 0 110.657 1.821 0.000 0.000 0.115 H63 C6 #10 H61 5 1 5 0 110.657 1.821 0.000 0.000 0.115 H62 C6 #10 H63 5 1 5 0 108.070 -0.766 0.002 0.000 0.115 H63 C6 #10 H62 5 1 5 0 108.070 -0.766 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4189 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H1 #12 2 2 10 5 0.000 0.000 0.020 C2 C1 H1 N1 #8 2 2 5 10 0.000 0.000 0.020 N1 C1 H1 C2 #5 10 2 5 2 0.000 0.000 0.020 S1 C2 C1 H2 #13 18 2 2 5 0.000 0.000 0.020 S1 C2 H2 C1 #4 18 2 5 2 0.000 0.000 0.020 C1 C2 H2 S1 #1 2 2 5 18 0.000 0.000 0.020 S1 C3 C4 H3 #14 18 2 2 5 0.000 0.000 0.020 S1 C3 H3 C4 #7 18 2 5 2 0.000 0.000 0.020 C4 C3 H3 S1 #1 2 2 5 18 0.000 0.000 0.020 C3 C4 N1 H4 #15 2 2 10 5 0.000 0.000 0.020 C3 C4 H4 N1 #8 2 2 5 10 0.000 0.000 0.020 N1 C4 H4 C3 #6 10 2 5 2 0.000 0.000 0.020 C1 N1 C4 C5 #9 2 10 2 3 0.000 0.000 0.015 C1 N1 C5 C4 #7 2 10 3 2 0.000 0.000 0.015 C4 N1 C5 C1 #4 2 10 3 2 0.000 0.000 0.015 N1 C5 C6 O3 #11 10 3 1 7 0.000 0.000 0.129 N1 C5 O3 C6 #10 10 3 7 1 0.000 0.000 0.129 C6 C5 O3 N1 #8 1 3 7 10 0.000 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 C1 #4 N1 18 2 2 10 0 0.006 0.000 0.000 12.000 0.000 S1 C2 #5 C1 #4 H1 18 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 S1 C3 #6 C4 #7 N1 18 2 2 10 0 -0.001 0.000 0.000 12.000 0.000 S1 C3 #6 C4 #7 H4 18 2 2 5 0 179.999 0.000 0.000 12.000 0.000 O1 S1 #1 C2 #5 C1 32 18 2 2 0 114.477 0.000 0.000 0.000 0.000 O1 S1 #1 C2 #5 H2 32 18 2 5 0 -65.514 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #6 C4 32 18 2 2 0 -114.714 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #6 H3 32 18 2 5 0 65.284 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 C1 32 18 2 2 0 -114.481 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 H2 32 18 2 5 0 65.527 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #6 C4 32 18 2 2 0 114.714 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #6 H3 32 18 2 5 0 -65.288 0.000 0.000 0.000 0.000 C1 C2 #5 S1 #1 C3 2 2 18 2 0 -0.006 0.000 0.000 0.000 0.000 C1 N1 #8 C4 #7 C3 2 10 2 2 0 0.001 0.000 0.000 6.000 0.000 C1 N1 #8 C4 #7 H4 2 10 2 5 0 -179.999 0.000 0.000 6.000 0.000 C1 N1 #8 C5 #9 C6 2 10 3 1 0 180.000 0.000 0.000 6.000 0.000 C1 N1 #8 C5 #9 O3 2 10 3 7 0 -0.006 0.000 0.000 6.000 0.000 C2 S1 #1 C3 #6 C4 2 18 2 2 0 0.003 0.000 0.000 0.000 0.000 C2 S1 #1 C3 #6 H3 2 18 2 5 0 -179.999 0.000 0.000 0.000 0.000 C2 C1 #4 N1 #8 C4 2 2 10 2 0 -0.004 0.000 0.000 6.000 0.000 C2 C1 #4 N1 #8 C5 2 2 10 3 0 179.999 0.000 0.000 6.000 0.000 C3 S1 #1 C2 #5 H2 2 18 2 5 0 -179.997 0.000 0.000 0.000 0.000 C3 C4 #7 N1 #8 C5 2 2 10 3 0 179.998 0.000 0.000 6.000 0.000 C4 N1 #8 C1 #4 H1 2 10 2 5 0 -179.999 0.000 0.000 6.000 0.000 C4 N1 #8 C5 #9 C6 2 10 3 1 0 0.002 0.000 0.000 6.000 0.000 C4 N1 #8 C5 #9 O3 2 10 3 7 0 179.996 0.000 0.000 6.000 0.000 N1 C1 #4 C2 #5 H2 10 2 2 5 0 179.998 0.000 0.000 12.000 0.000 N1 C4 #7 C3 #6 H3 10 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 N1 C5 #9 C6 #10 H61 10 3 1 5 0 61.290 0.449 -0.687 1.244 0.136 N1 C5 #9 C6 #10 H62 10 3 1 5 0 179.996 0.000 -0.687 1.244 0.136 N1 C5 #9 C6 #10 H63 10 3 1 5 0 -61.296 0.449 -0.687 1.244 0.136 C5 N1 #8 C1 #4 H1 3 10 2 5 0 0.003 0.000 0.000 6.000 0.000 C5 N1 #8 C4 #7 H4 3 10 2 5 0 -0.001 0.000 0.000 6.000 0.000 O3 C5 #9 C6 #10 H61 7 3 1 5 0 -118.704 -0.604 0.659 -1.407 0.308 O3 C5 #9 C6 #10 H62 7 3 1 5 0 0.001 0.967 0.659 -1.407 0.308 O3 C5 #9 C6 #10 H63 7 3 1 5 0 118.710 -0.603 0.659 -1.407 0.308 H1 C1 #4 C2 #5 H2 5 2 2 5 0 -0.007 0.000 0.000 12.000 0.000 H3 C3 #6 C4 #7 H4 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.6573 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -5.010 16.175 32.577 -16.403 -21.842 0.657 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O1 #2 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064 C1 #4 O2 #3 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064 C3 #6 C1 #4 2.861 3.139 4.737 -1.597 0.586 4.193 0.068 C4 #7 O1 #2 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064 C4 #7 O2 #3 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064 C4 #7 C2 #5 2.870 3.037 4.601 -1.564 0.584 4.193 0.068 N1 #8 S1 #1 3.095 1.135 2.471 -1.337 -29.369 3.945 0.138 N1 #8 O1 #2 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072 N1 #8 O2 #3 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072 C5 #9 S1 #1 4.506 -0.094 0.028 -0.121 55.322 3.990 0.135 C5 #9 C2 #5 3.685 -0.017 0.249 -0.266 -6.336 4.095 0.067 C5 #9 C3 #6 3.734 -0.032 0.212 -0.244 -6.254 4.095 0.067 C6 #10 C1 #4 3.775 -0.045 0.174 -0.219 -0.163 4.075 0.067 C6 #10 C3 #6 4.225 -0.063 0.042 -0.105 -0.791 4.075 0.067 C6 #10 C4 #7 2.897 1.984 3.191 -1.206 -0.211 4.075 0.067 O3 #11 C1 #4 2.752 2.065 3.254 -1.189 2.078 3.916 0.061 O3 #11 C2 #5 4.081 -0.057 0.036 -0.093 7.651 3.916 0.061 O3 #11 C4 #7 3.602 -0.036 0.173 -0.210 1.594 3.916 0.061 H1 #12 S1 #1 3.644 -0.054 0.054 -0.108 13.491 3.643 0.054 H1 #12 C3 #6 3.947 -0.023 0.015 -0.038 -2.081 3.793 0.025 H1 #12 C4 #7 3.338 0.007 0.120 -0.113 -0.452 3.793 0.025 H1 #12 C5 #9 2.527 1.039 1.611 -0.572 8.248 3.633 0.027 H1 #12 O3 #11 2.342 1.025 1.662 -0.637 -11.868 3.280 0.036 H2 #13 O1 #2 2.963 0.010 0.169 -0.159 -8.060 3.368 0.034 H2 #13 O2 #3 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034 H2 #13 C3 #6 3.710 -0.024 0.033 -0.057 -1.659 3.793 0.025 H2 #13 C4 #7 3.949 -0.023 0.015 -0.038 -0.511 3.793 0.025 H2 #13 N1 #8 3.420 -0.028 0.050 -0.078 -2.993 3.563 0.030 H2 #13 H1 #12 2.403 0.105 0.276 -0.171 2.285 2.970 0.022 H3 #14 O1 #2 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034 H3 #14 O2 #3 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034 H3 #14 C1 #4 3.941 -0.023 0.015 -0.038 -0.512 3.793 0.025 H3 #14 C2 #5 3.707 -0.024 0.033 -0.057 -1.661 3.793 0.025 H3 #14 N1 #8 3.416 -0.028 0.051 -0.078 -2.996 3.563 0.030 H4 #15 S1 #1 3.638 -0.054 0.055 -0.109 13.512 3.643 0.054 H4 #15 C1 #4 3.346 0.005 0.116 -0.111 -0.451 3.793 0.025 H4 #15 C2 #5 3.953 -0.023 0.014 -0.037 -2.078 3.793 0.025 H4 #15 C5 #9 2.668 0.558 0.962 -0.404 7.820 3.633 0.027 H4 #15 C6 #10 2.472 1.211 1.844 -0.633 1.205 3.599 0.028 H4 #15 H3 #14 2.385 0.120 0.299 -0.179 2.302 2.970 0.022 H61 #16 C4 #7 2.880 0.324 0.616 -0.292 0.000 3.793 0.025 H61 #16 N1 #8 2.805 0.231 0.512 -0.281 0.000 3.563 0.030 H61 #16 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036 H61 #16 H4 #15 2.287 0.234 0.469 -0.235 0.000 2.970 0.022 H62 #17 C4 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H62 #17 N1 #8 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030 H62 #17 O3 #11 2.475 0.519 0.966 -0.448 0.000 3.280 0.036 H63 #18 C4 #7 2.880 0.324 0.616 -0.292 0.000 3.793 0.025 H63 #18 N1 #8 2.805 0.231 0.512 -0.281 0.000 3.563 0.030 H63 #18 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036 H63 #18 H4 #15 2.287 0.234 0.468 -0.235 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUKVAG : 2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE 9909908401 MOL halgren O E = -37.4312 G = 9.45E-07 MMFF94S New Structure Name/Conformational Index: DUKVAG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55 N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36 H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+ N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+ H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732 N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450 H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -37.43120 Bond Stretching 0.22094 Angle Bending 5.91143 Out-of-Plane Bending 0.00000 Stretch-Bend -0.20095 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 1.39975 vdW Attraction -1.75159 Net vdW -0.35183 Electrostatic -43.01079 RMS gradient = 3.69E-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 #6 44 80 0 1.723 1.719 0.004 0.004 3.910 S1 #1 C2 #7 44 63 0 1.736 1.717 0.019 0.094 3.589 N1 #2 N2 #3 81 66 0 1.383 1.375 0.008 0.018 3.960 N1 #2 C1 #6 81 80 0 1.334 1.335 -0.001 0.001 8.237 N1 #2 H1 #8 81 36 0 1.018 1.016 0.002 0.002 6.980 N2 #3 C2 #7 66 63 0 1.317 1.313 0.004 0.010 8.326 N3 #4 C1 #6 55 80 0 1.319 1.324 -0.005 0.016 7.500 N3 #4 H31 #9 55 36 0 1.013 1.014 -0.001 0.001 6.744 N3 #4 H32 #10 55 36 0 1.009 1.014 -0.005 0.012 6.744 N4 #5 C2 #7 40 63 0 1.337 1.348 -0.011 0.056 6.733 N4 #5 H41 #11 40 28 0 1.015 1.018 -0.003 0.006 6.576 N4 #5 H42 #12 40 28 0 1.016 1.018 -0.002 0.002 6.576 TOTAL BOND STRAIN ENERGY = 0.2209 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 80 44 63 0 88.880 86.194 2.686 0.271 1.748 N2 N1 #2 C1 66 81 80 0 117.267 122.250 -4.983 0.601 1.067 N2 N1 #2 H1 66 81 36 0 121.993 128.738 -6.745 0.609 0.583 C1 N1 #2 H1 80 81 36 0 120.740 124.787 -4.047 0.212 0.575 N1 N2 #3 C2 81 66 63 0 108.914 106.806 2.108 0.135 1.408 C1 N3 #4 H31 80 55 36 0 116.970 115.880 1.090 0.018 0.684 C1 N3 #4 H32 80 55 36 0 121.028 115.880 5.148 0.383 0.684 H31 N3 #4 H32 36 55 36 0 122.003 117.729 4.274 0.138 0.355 C2 N4 #5 H41 63 40 28 0 123.187 116.188 6.999 0.684 0.670 C2 N4 #5 H42 63 40 28 0 121.178 116.188 4.990 0.353 0.670 H41 N4 #5 H42 28 40 28 0 115.634 109.160 6.474 0.491 0.560 S1 C1 #6 N1 44 80 81 0 109.949 112.411 -2.462 0.160 1.184 S1 C1 #6 N3 44 80 55 0 123.986 127.755 -3.769 0.293 0.918 N1 C1 #6 N3 81 80 55 0 126.064 127.612 -1.548 0.053 0.991 S1 C2 #7 N2 44 63 66 0 114.989 114.516 0.473 0.004 0.854 S1 C2 #7 N4 44 63 40 0 120.462 125.881 -5.419 0.630 0.943 N2 C2 #7 N4 66 63 40 0 124.549 130.926 -6.377 0.875 0.940 TOTAL ANGLE STRAIN ENERGY = 5.9114 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 80 44 63 0 88.880 2.686 0.004 0.007 0.300 C2 S1 #1 C1 63 44 80 0 88.880 2.686 0.019 0.039 0.300 N2 N1 #2 C1 66 81 80 0 117.267 -4.983 0.008 -0.030 0.300 C1 N1 #2 N2 80 81 66 0 117.267 -4.983 -0.001 0.004 0.300 N2 N1 #2 H1 66 81 36 0 121.993 -6.745 0.008 -0.041 0.300 H1 N1 #2 N2 36 81 66 0 121.993 -6.745 0.002 -0.004 0.100 C1 N1 #2 H1 80 81 36 0 120.740 -4.047 -0.001 0.004 0.422 H1 N1 #2 C1 36 81 80 0 120.740 -4.047 0.002 0.000 0.018 N1 N2 #3 C2 81 66 63 0 108.914 2.108 0.008 0.013 0.300 C2 N2 #3 N1 63 66 81 0 108.914 2.108 0.004 0.006 0.300 C1 N3 #4 H31 80 55 36 0 116.970 1.090 -0.005 -0.004 0.300 H31 N3 #4 C1 36 55 80 0 116.970 1.090 -0.001 0.000 0.100 C1 N3 #4 H32 80 55 36 0 121.028 5.148 -0.005 -0.021 0.300 H32 N3 #4 C1 36 55 80 0 121.028 5.148 -0.005 -0.006 0.100 H31 N3 #4 H32 36 55 36 0 122.003 4.274 -0.001 -0.001 0.106 H32 N3 #4 H31 36 55 36 0 122.003 4.274 -0.005 -0.006 0.106 C2 N4 #5 H41 63 40 28 0 123.187 6.999 -0.011 -0.056 0.300 H41 N4 #5 C2 28 40 63 0 123.187 6.999 -0.003 -0.006 0.100 C2 N4 #5 H42 63 40 28 0 121.178 4.990 -0.011 -0.040 0.300 H42 N4 #5 C2 28 40 63 0 121.178 4.990 -0.002 -0.003 0.100 H41 N4 #5 H42 28 40 28 0 115.634 6.474 -0.003 -0.005 0.094 H42 N4 #5 H41 28 40 28 0 115.634 6.474 -0.002 -0.003 0.094 S1 C1 #6 N1 44 80 81 0 109.949 -2.462 0.004 -0.011 0.500 N1 C1 #6 S1 81 80 44 0 109.949 -2.462 -0.001 0.002 0.300 S1 C1 #6 N3 44 80 55 0 123.986 -3.769 0.004 -0.017 0.500 N3 C1 #6 S1 55 80 44 0 123.986 -3.769 -0.005 0.015 0.300 N1 C1 #6 N3 81 80 55 0 126.064 -1.548 -0.001 0.001 0.300 N3 C1 #6 N1 55 80 81 0 126.064 -1.548 -0.005 0.006 0.300 S1 C2 #7 N2 44 63 66 0 114.989 0.473 0.019 0.013 0.542 N2 C2 #7 S1 66 63 44 0 114.989 0.473 0.004 0.002 0.365 S1 C2 #7 N4 44 63 40 0 120.462 -5.419 0.019 -0.133 0.500 N4 C2 #7 S1 40 63 44 0 120.462 -5.419 -0.011 0.043 0.300 N2 C2 #7 N4 66 63 40 0 124.549 -6.377 0.004 -0.019 0.300 N4 C2 #7 N2 40 63 66 0 124.549 -6.377 -0.011 0.051 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2010 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #8 66 81 80 36 0.000 0.000 0.025 N2 N1 H1 C1 #6 66 81 36 80 0.000 0.000 0.025 C1 N1 H1 N2 #3 80 81 36 66 0.000 0.000 0.025 C1 N3 H31 H32 #10 80 55 36 36 0.000 0.000 0.020 C1 N3 H32 H31 #9 80 55 36 36 0.000 0.000 0.020 H31 N3 H32 C1 #6 36 55 36 80 0.000 0.000 0.020 C2 N4 H41 H42 #12 63 40 28 28 0.000 0.000 0.030 C2 N4 H42 H41 #11 63 40 28 28 0.000 0.000 0.030 H41 N4 H42 C2 #7 28 40 28 63 0.000 0.000 0.030 S1 C1 N1 N3 #4 44 80 81 55 0.000 0.000 0.080 S1 C1 N3 N1 #2 44 80 55 81 0.000 0.000 0.080 N1 C1 N3 S1 #1 81 80 55 44 0.000 0.000 0.080 S1 C2 N2 N4 #5 44 63 66 40 0.000 0.000 0.050 S1 C2 N4 N2 #3 44 63 40 66 0.000 0.000 0.050 N2 C2 N4 S1 #1 66 63 40 44 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 N1 #2 N2 44 80 81 66 0 0.005 0.000 0.000 4.000 0.000 S1 C1 #6 N1 #2 H1 44 80 81 36 0 179.995 0.000 0.000 4.000 0.000 S1 C1 #6 N3 #4 H31 44 80 55 36 0 -0.001 0.000 0.000 4.800 0.000 S1 C1 #6 N3 #4 H32 44 80 55 36 0 179.998 0.000 0.000 4.800 0.000 S1 C2 #7 N2 #3 N1 44 63 66 81 0 0.002 0.000 0.000 7.000 0.000 S1 C2 #7 N4 #5 H41 44 63 40 28 0 -0.001 0.000 0.000 3.600 0.000 S1 C2 #7 N4 #5 H42 44 63 40 28 0 -179.999 0.000 0.000 3.600 0.000 N1 N2 #3 C2 #7 N4 81 66 63 40 0 -179.999 0.000 0.000 7.000 0.000 N1 C1 #6 S1 #1 C2 81 80 44 63 0 -0.003 0.000 0.000 2.846 0.000 N1 C1 #6 N3 #4 H31 81 80 55 36 0 -179.992 0.000 0.000 4.800 0.000 N1 C1 #6 N3 #4 H32 81 80 55 36 0 0.006 0.000 0.000 4.800 0.000 N2 N1 #2 C1 #6 N3 66 81 80 55 0 179.997 0.000 0.000 4.000 0.000 N2 C2 #7 S1 #1 C1 66 63 44 80 0 0.000 0.000 0.000 7.000 0.000 N2 C2 #7 N4 #5 H41 66 63 40 28 0 180.000 0.000 0.000 3.600 0.000 N2 C2 #7 N4 #5 H42 66 63 40 28 0 0.002 0.000 0.000 3.600 0.000 N3 C1 #6 S1 #1 C2 55 80 44 63 0 -179.996 0.000 0.000 2.846 0.000 N3 C1 #6 N1 #2 H1 55 80 81 36 0 -0.012 0.000 0.000 4.000 0.000 N4 C2 #7 S1 #1 C1 40 63 44 80 0 -179.999 0.000 0.000 7.000 0.000 C1 N1 #2 N2 #3 C2 80 81 66 63 0 -0.004 0.000 0.000 6.000 0.000 C2 N2 #3 N1 #2 H1 63 66 81 36 0 -179.995 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.363 -0.352 1.400 -1.752 -43.011 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 N2 #3 3.577 -0.071 0.093 -0.164 14.631 3.650 0.072 N4 #5 N1 #2 3.490 -0.043 0.201 -0.244 24.693 3.791 0.071 C1 #6 N4 #5 3.733 -0.065 0.118 -0.183 -48.015 3.890 0.070 C2 #7 N3 #4 3.727 -0.051 0.145 -0.196 -22.305 3.975 0.064 H1 #8 N3 #4 2.638 0.082 0.309 -0.226 -30.525 3.146 0.036 H1 #8 C2 #7 3.157 -0.022 0.080 -0.102 16.146 3.403 0.031 H31 #9 S1 #1 2.791 -0.030 0.030 -0.060 -5.247 2.793 0.030 H31 #9 N1 #2 3.240 -0.035 0.025 -0.059 -13.525 3.146 0.036 H32 #10 N1 #2 2.633 0.086 0.315 -0.229 -16.585 3.146 0.036 H32 #10 H1 #8 2.503 -0.020 0.037 -0.057 26.343 2.614 0.022 H41 #11 S1 #1 2.848 -0.029 0.023 -0.053 -4.572 2.793 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUPHEB : 1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE 9909908401 MOL halgren O E = 31.3837 G = 8.82E-07 MMFF94S New Structure Name/Conformational Index: DUPHEB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45 N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2 N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201 C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836 N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.38371 Bond Stretching 3.03659 Angle Bending 14.06724 Out-of-Plane Bending 0.09126 Stretch-Bend -0.67652 Bond Torsion Rotatable Bonds 9.62012 Ring Bonds 0.08189 Total Torsion 9.70201 Nonbonded vdW Repulsion 56.97323 vdW Attraction -29.51009 Net vdW 27.46315 Electrostatic -22.30002 RMS gradient = 3.17E-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 C2 #4 15 2 0 1.782 1.720 0.062 0.962 3.896 S1 #1 C9 #11 15 1 0 1.811 1.805 0.006 0.008 2.893 CL1 #2 C4 #6 12 37 0 1.732 1.721 0.011 0.031 3.378 C1 #3 C2 #4 2 2 0 1.349 1.333 0.016 0.169 9.505 C1 #3 N1 #12 2 45 0 1.439 1.430 0.009 0.030 4.725 C1 #3 H1 #16 2 5 0 1.080 1.083 -0.003 0.004 5.170 C2 #4 N2 #13 2 40 0 1.388 1.370 0.018 0.130 6.110 C3 #5 C4 #6 37 37 0 1.412 1.374 0.038 0.539 5.573 C3 #5 C8 #10 37 37 0 1.401 1.374 0.027 0.276 5.573 C3 #5 N2 #13 37 40 0 1.411 1.398 0.013 0.077 6.168 C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.226 5.573 C5 #7 C6 #8 37 37 0 1.392 1.374 0.018 0.125 5.573 C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 C7 #9 37 37 0 1.392 1.374 0.018 0.122 5.573 C6 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #9 C8 #10 37 37 0 1.400 1.374 0.026 0.254 5.573 C7 #9 H7 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C8 #10 H8 #20 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #11 H19 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #11 H29 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #11 H39 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 N1 #12 O1 #14 45 32 0 1.239 1.233 0.006 0.021 9.420 N1 #12 O2 #15 45 32 0 1.237 1.233 0.004 0.011 9.420 N2 #13 H2 #24 40 28 0 1.027 1.018 0.009 0.038 6.576 TOTAL BOND STRAIN ENERGY = 3.0366 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C9 2 15 1 0 99.571 97.853 1.718 0.084 1.321 C2 C1 #3 N1 2 2 45 0 122.699 109.231 13.468 4.301 1.194 C2 C1 #3 H1 2 2 5 0 126.989 121.004 5.985 0.403 0.535 N1 C1 #3 H1 45 2 5 0 110.311 107.774 2.537 0.101 0.728 S1 C2 #4 C1 15 2 2 0 111.571 121.553 -9.982 2.175 0.931 S1 C2 #4 N2 15 2 40 0 123.567 128.924 -5.357 0.584 0.895 C1 C2 #4 N2 2 2 40 0 124.786 126.830 -2.044 0.072 0.773 C4 C3 #5 C8 37 37 37 0 117.331 119.977 -2.646 0.105 0.669 C4 C3 #5 N2 37 37 40 0 119.695 121.633 -1.938 0.087 1.045 C8 C3 #5 N2 37 37 40 0 122.946 121.633 1.313 0.039 1.045 CL1 C4 #6 C3 12 37 37 0 120.648 118.495 2.153 0.095 0.950 CL1 C4 #6 C5 12 37 37 0 117.816 118.495 -0.679 0.010 0.950 C3 C4 #6 C5 37 37 37 0 121.536 119.977 1.559 0.035 0.669 C4 C5 #7 C6 37 37 37 0 119.870 119.977 -0.107 0.000 0.669 C4 C5 #7 H5 37 37 5 0 120.428 120.571 -0.143 0.000 0.563 C6 C5 #7 H5 37 37 5 0 119.701 120.571 -0.870 0.009 0.563 C5 C6 #8 C7 37 37 37 0 119.645 119.977 -0.332 0.002 0.669 C5 C6 #8 H6 37 37 5 0 120.178 120.571 -0.393 0.002 0.563 C7 C6 #8 H6 37 37 5 0 120.176 120.571 -0.395 0.002 0.563 C6 C7 #9 C8 37 37 37 0 120.331 119.977 0.354 0.002 0.669 C6 C7 #9 H7 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C8 C7 #9 H7 37 37 5 0 119.685 120.571 -0.886 0.010 0.563 C3 C8 #10 C7 37 37 37 0 121.285 119.977 1.308 0.025 0.669 C3 C8 #10 H8 37 37 5 0 120.834 120.571 0.263 0.001 0.563 C7 C8 #10 H8 37 37 5 0 117.845 120.571 -2.726 0.093 0.563 S1 C9 #11 H19 15 1 5 0 108.989 109.609 -0.620 0.005 0.576 S1 C9 #11 H29 15 1 5 0 110.523 109.609 0.914 0.010 0.576 S1 C9 #11 H39 15 1 5 0 111.227 109.609 1.618 0.033 0.576 H19 C9 #11 H29 5 1 5 0 108.435 108.836 -0.401 0.002 0.516 H19 C9 #11 H39 5 1 5 0 108.244 108.836 -0.592 0.004 0.516 H29 C9 #11 H39 5 1 5 0 109.350 108.836 0.514 0.003 0.516 C1 N1 #12 O1 2 45 32 0 119.488 118.082 1.406 0.056 1.294 C1 N1 #12 O2 2 45 32 0 115.620 118.082 -2.462 0.175 1.294 O1 N1 #12 O2 32 45 32 0 124.880 128.036 -3.156 0.327 1.467 C2 N2 #13 C3 2 40 37 0 132.492 117.022 15.470 4.909 1.049 C2 N2 #13 H2 2 40 28 0 114.909 111.053 3.856 0.243 0.767 C3 N2 #13 H2 37 40 28 0 112.309 110.288 2.021 0.058 0.662 TOTAL ANGLE STRAIN ENERGY = 14.0672 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C9 2 15 1 0 99.571 1.718 0.062 0.081 0.300 C9 S1 #1 C2 1 15 2 0 99.571 1.718 0.006 0.008 0.300 C2 C1 #3 N1 2 2 45 0 122.699 13.468 0.016 0.162 0.300 N1 C1 #3 C2 45 2 2 0 122.699 13.468 0.009 0.096 0.300 C2 C1 #3 H1 2 2 5 0 126.989 5.985 0.016 0.050 0.207 H1 C1 #3 C2 5 2 2 0 126.989 5.985 -0.003 -0.007 0.157 N1 C1 #3 H1 45 2 5 0 110.311 2.537 0.009 0.018 0.300 H1 C1 #3 N1 5 2 45 0 110.311 2.537 -0.003 -0.002 0.100 S1 C2 #4 C1 15 2 2 0 111.571 -9.982 0.062 -0.781 0.500 C1 C2 #4 S1 2 2 15 0 111.571 -9.982 0.016 -0.120 0.300 S1 C2 #4 N2 15 2 40 0 123.567 -5.357 0.062 -0.419 0.500 N2 C2 #4 S1 40 2 15 0 123.567 -5.357 0.018 -0.071 0.300 C1 C2 #4 N2 2 2 40 0 124.786 -2.044 0.016 -0.024 0.289 N2 C2 #4 C1 40 2 2 0 124.786 -2.044 0.018 -0.035 0.390 C4 C3 #5 C8 37 37 37 0 117.331 -2.646 0.038 0.104 -0.411 C8 C3 #5 C4 37 37 37 0 117.331 -2.646 0.027 0.074 -0.411 C4 C3 #5 N2 37 37 40 0 119.695 -1.938 0.038 -0.080 0.429 N2 C3 #5 C4 40 37 37 0 119.695 -1.938 0.013 -0.058 0.901 C8 C3 #5 N2 37 37 40 0 122.946 1.313 0.027 0.038 0.429 N2 C3 #5 C8 40 37 37 0 122.946 1.313 0.013 0.040 0.901 CL1 C4 #6 C3 12 37 37 0 120.648 2.153 0.011 0.031 0.500 C3 C4 #6 CL1 37 37 12 0 120.648 2.153 0.038 0.062 0.300 CL1 C4 #6 C5 12 37 37 0 117.816 -0.679 0.011 -0.010 0.500 C5 C4 #6 CL1 37 37 12 0 117.816 -0.679 0.024 -0.012 0.300 C3 C4 #6 C5 37 37 37 0 121.536 1.559 0.038 -0.061 -0.411 C5 C4 #6 C3 37 37 37 0 121.536 1.559 0.024 -0.039 -0.411 C4 C5 #7 C6 37 37 37 0 119.870 -0.107 0.024 0.003 -0.411 C6 C5 #7 C4 37 37 37 0 119.870 -0.107 0.018 0.002 -0.411 C4 C5 #7 H5 37 37 5 0 120.428 -0.143 0.024 -0.002 0.250 H5 C5 #7 C4 5 37 37 0 120.428 -0.143 0.003 0.000 0.279 C6 C5 #7 H5 37 37 5 0 119.701 -0.870 0.018 -0.010 0.250 H5 C5 #7 C6 5 37 37 0 119.701 -0.870 0.003 -0.002 0.279 C5 C6 #8 C7 37 37 37 0 119.645 -0.332 0.018 0.006 -0.411 C7 C6 #8 C5 37 37 37 0 119.645 -0.332 0.018 0.006 -0.411 C5 C6 #8 H6 37 37 5 0 120.178 -0.393 0.018 -0.004 0.250 H6 C6 #8 C5 5 37 37 0 120.178 -0.393 0.003 -0.001 0.279 C7 C6 #8 H6 37 37 5 0 120.176 -0.395 0.018 -0.004 0.250 H6 C6 #8 C7 5 37 37 0 120.176 -0.395 0.003 -0.001 0.279 C6 C7 #9 C8 37 37 37 0 120.331 0.354 0.018 -0.006 -0.411 C8 C7 #9 C6 37 37 37 0 120.331 0.354 0.026 -0.009 -0.411 C6 C7 #9 H7 37 37 5 0 119.982 -0.589 0.018 -0.007 0.250 H7 C7 #9 C6 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279 C8 C7 #9 H7 37 37 5 0 119.685 -0.886 0.026 -0.014 0.250 H7 C7 #9 C8 5 37 37 0 119.685 -0.886 0.004 -0.002 0.279 C3 C8 #10 C7 37 37 37 0 121.285 1.308 0.027 -0.036 -0.411 C7 C8 #10 C3 37 37 37 0 121.285 1.308 0.026 -0.035 -0.411 C3 C8 #10 H8 37 37 5 0 120.834 0.263 0.027 0.004 0.250 H8 C8 #10 C3 5 37 37 0 120.834 0.263 0.002 0.000 0.279 C7 C8 #10 H8 37 37 5 0 117.845 -2.726 0.026 -0.044 0.250 H8 C8 #10 C7 5 37 37 0 117.845 -2.726 0.002 -0.004 0.279 S1 C9 #11 H19 15 1 5 0 108.989 -0.620 0.006 -0.002 0.255 H19 C9 #11 S1 5 1 15 0 108.989 -0.620 0.000 0.000 0.018 S1 C9 #11 H29 15 1 5 0 110.523 0.914 0.006 0.004 0.255 H29 C9 #11 S1 5 1 15 0 110.523 0.914 0.001 0.000 0.018 S1 C9 #11 H39 15 1 5 0 111.227 1.618 0.006 0.006 0.255 H39 C9 #11 S1 5 1 15 0 111.227 1.618 -0.001 0.000 0.018 H19 C9 #11 H29 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 H29 C9 #11 H19 5 1 5 0 108.435 -0.401 0.001 0.000 0.115 H19 C9 #11 H39 5 1 5 0 108.244 -0.592 0.000 0.000 0.115 H39 C9 #11 H19 5 1 5 0 108.244 -0.592 -0.001 0.000 0.115 H29 C9 #11 H39 5 1 5 0 109.350 0.514 0.001 0.000 0.115 H39 C9 #11 H29 5 1 5 0 109.350 0.514 -0.001 0.000 0.115 C1 N1 #12 O1 2 45 32 0 119.488 1.406 0.009 0.010 0.300 O1 N1 #12 C1 32 45 2 0 119.488 1.406 0.006 0.006 0.300 C1 N1 #12 O2 2 45 32 0 115.620 -2.462 0.009 -0.018 0.300 O2 N1 #12 C1 32 45 2 0 115.620 -2.462 0.004 -0.008 0.300 O1 N1 #12 O2 32 45 32 0 124.880 -3.156 0.006 -0.013 0.300 O2 N1 #12 O1 32 45 32 0 124.880 -3.156 0.004 -0.010 0.300 C2 N2 #13 C3 2 40 37 0 132.492 15.470 0.018 0.204 0.300 C3 N2 #13 C2 37 40 2 0 132.492 15.470 0.013 0.155 0.300 C2 N2 #13 H2 2 40 28 0 114.909 3.856 0.018 0.058 0.342 H2 N2 #13 C2 28 40 2 0 114.909 3.856 0.009 0.014 0.156 C3 N2 #13 H2 37 40 28 0 112.309 2.021 0.013 0.029 0.423 H2 N2 #13 C3 28 40 37 0 112.309 2.021 0.009 0.009 0.186 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6765 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H1 #16 2 2 45 5 0.422 0.000 0.020 C2 C1 H1 N1 #12 2 2 5 45 -0.445 0.000 0.020 N1 C1 H1 C2 #4 45 2 5 2 0.379 0.000 0.020 S1 C2 C1 N2 #13 15 2 2 40 2.532 0.003 0.020 S1 C2 N2 C1 #3 15 2 40 2 -2.826 0.004 0.020 C1 C2 N2 S1 #1 2 2 40 15 2.867 0.004 0.020 C4 C3 C8 N2 #13 37 37 37 40 1.627 0.003 0.046 C4 C3 N2 C8 #10 37 37 40 37 -1.664 0.003 0.046 C8 C3 N2 C4 #6 37 37 40 37 1.722 0.003 0.046 CL1 C4 C3 C5 #7 12 37 37 37 -0.235 0.000 0.035 CL1 C4 C5 C3 #5 12 37 37 37 0.228 0.000 0.035 C3 C4 C5 CL1 #2 37 37 37 12 -0.237 0.000 0.035 C4 C5 C6 H5 #17 37 37 37 5 -0.058 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.059 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 -0.058 0.000 0.015 C5 C6 C7 H6 #18 37 37 37 5 0.257 0.000 0.015 C5 C6 H6 C7 #9 37 37 5 37 -0.259 0.000 0.015 C7 C6 H6 C5 #7 37 37 5 37 0.259 0.000 0.015 C6 C7 C8 H7 #19 37 37 37 5 0.347 0.000 0.015 C6 C7 H7 C8 #10 37 37 5 37 -0.345 0.000 0.015 C8 C7 H7 C6 #8 37 37 5 37 0.344 0.000 0.015 C3 C8 C7 H8 #20 37 37 37 5 -1.908 0.001 0.015 C3 C8 H8 C7 #9 37 37 5 37 1.899 0.001 0.015 C7 C8 H8 C3 #5 37 37 5 37 -1.844 0.001 0.015 C1 N1 O1 O2 #15 2 45 32 32 -1.086 0.004 0.150 C1 N1 O2 O1 #14 2 45 32 32 1.049 0.004 0.150 O1 N1 O2 C1 #3 32 45 32 2 -1.153 0.004 0.150 C2 N2 C3 H2 #24 2 40 37 28 6.145 0.025 0.030 C2 N2 H2 C3 #5 2 40 28 37 -4.993 0.016 0.030 C3 N2 H2 C2 #4 37 40 28 2 4.894 0.016 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0913 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #4 C1 #3 N1 15 2 2 45 0 -177.626 0.021 0.000 12.000 0.000 S1 C2 #4 C1 #3 H1 15 2 2 5 0 2.903 0.031 0.000 12.000 0.000 S1 C2 #4 N2 #13 C3 15 2 40 37 0 -24.322 0.628 0.000 3.700 0.000 S1 C2 #4 N2 #13 H2 15 2 40 28 0 162.456 0.336 0.000 3.700 0.000 CL1 C4 #6 C3 #5 C8 12 37 37 37 0 179.679 0.000 0.000 7.000 0.000 CL1 C4 #6 C3 #5 N2 12 37 37 40 0 1.552 0.005 0.000 7.000 0.000 CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.628 0.000 0.000 7.000 0.000 CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.304 0.000 0.000 7.000 0.000 C1 C2 #4 S1 #1 C9 2 2 15 1 0 118.524 1.099 0.000 1.423 0.000 C1 C2 #4 N2 #13 C3 2 2 40 37 0 159.120 0.470 0.000 3.700 0.000 C1 C2 #4 N2 #13 H2 2 2 40 28 0 -14.102 -0.265 0.000 3.305 -0.530 C2 S1 #1 C9 #11 H19 2 15 1 5 0 -174.074 0.010 0.000 0.000 0.400 C2 S1 #1 C9 #11 H29 2 15 1 5 0 -55.002 0.007 0.000 0.000 0.400 C2 S1 #1 C9 #11 H39 2 15 1 5 0 66.662 0.012 0.000 0.000 0.400 C2 C1 #3 N1 #12 O1 2 2 45 32 0 8.975 0.054 0.000 2.212 0.000 C2 C1 #3 N1 #12 O2 2 2 45 32 0 -172.230 0.040 0.000 2.212 0.000 C2 N2 #13 C3 #5 C4 2 40 37 37 0 156.087 0.657 0.000 4.000 0.000 C2 N2 #13 C3 #5 C8 2 40 37 37 0 -21.930 0.558 0.000 4.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.104 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 C6 37 37 37 37 0 -0.157 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 H7 37 37 37 5 0 179.444 0.001 0.000 7.000 0.000 C4 C3 #5 C8 #10 C7 37 37 37 37 0 0.072 0.000 0.000 7.000 0.000 C4 C3 #5 C8 #10 H8 37 37 37 5 0 177.850 0.010 0.000 7.000 0.000 C4 C3 #5 N2 #13 H2 37 37 40 28 0 -30.557 2.798 0.698 2.542 3.072 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.185 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.888 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 C8 37 37 37 37 0 -0.046 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 N2 37 37 37 40 0 -178.173 0.007 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.212 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.388 0.001 0.000 7.000 0.000 C6 C7 #9 C8 #10 H8 37 37 37 5 0 -178.000 0.009 0.000 7.000 0.000 C7 C6 #8 C5 #7 H5 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000 C7 C8 #10 C3 #5 N2 37 37 37 40 0 178.133 0.007 0.000 7.000 0.000 C8 C3 #5 N2 #13 H2 37 37 40 28 0 151.426 2.045 0.698 2.542 3.072 C8 C7 #9 C6 #8 H6 37 37 37 5 0 179.914 0.000 0.000 7.000 0.000 C9 S1 #1 C2 #4 N2 1 15 2 40 0 -58.437 1.033 0.000 1.423 0.000 N1 C1 #3 C2 #4 N2 45 2 2 40 0 -0.709 0.002 0.000 12.000 0.000 N2 C2 #4 C1 #3 H1 40 2 2 5 0 179.820 0.000 0.000 12.000 0.000 N2 C3 #5 C8 #10 H8 40 37 37 5 0 -4.088 0.036 0.000 7.000 0.000 O1 N1 #12 C1 #3 H1 32 45 2 5 0 -171.475 0.049 0.000 2.225 0.000 O2 N1 #12 C1 #3 H1 32 45 2 5 0 7.320 0.036 0.000 2.225 0.000 H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.180 0.000 0.000 7.000 0.000 H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.315 0.000 0.000 7.000 0.000 H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.601 0.005 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.7020 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.783 27.463 56.973 -29.510 -22.300 9.620 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 CL1 #2 4.296 -0.130 0.085 -0.215 -2.718 4.142 0.136 C3 #5 S1 #1 3.396 0.931 2.140 -1.209 -2.392 4.286 0.134 C3 #5 C1 #3 3.760 -0.012 0.263 -0.276 0.356 4.193 0.068 C4 #6 S1 #1 4.660 -0.109 0.045 -0.154 -4.130 4.286 0.134 C4 #6 C2 #4 3.760 -0.012 0.264 -0.276 2.326 4.193 0.068 C6 #8 CL1 #2 3.989 -0.129 0.220 -0.349 1.637 4.142 0.136 C6 #8 C3 #5 2.830 3.499 5.209 -1.710 -1.297 4.193 0.068 C7 #9 S1 #1 4.582 -0.116 0.056 -0.173 3.560 4.286 0.134 C7 #9 CL1 #2 4.509 -0.111 0.045 -0.156 1.934 4.142 0.136 C7 #9 C2 #4 4.526 -0.057 0.025 -0.082 -2.188 4.193 0.068 C7 #9 C4 #6 2.777 4.214 6.143 -1.929 -2.339 4.193 0.068 C8 #10 S1 #1 3.361 1.100 2.393 -1.293 4.833 4.286 0.134 C8 #10 CL1 #2 4.014 -0.132 0.203 -0.335 1.627 4.142 0.136 C8 #10 C1 #3 4.398 -0.063 0.037 -0.099 -0.609 4.193 0.068 C8 #10 C2 #4 3.142 1.069 1.947 -0.878 -2.352 4.193 0.068 C8 #10 C5 #7 2.787 4.066 5.950 -1.884 1.975 4.193 0.068 C9 #11 C1 #3 3.682 -0.022 0.236 -0.258 0.835 4.075 0.067 C9 #11 C3 #5 3.588 0.017 0.322 -0.305 2.100 4.075 0.067 C9 #11 C4 #6 4.450 -0.053 0.021 -0.075 3.004 4.075 0.067 C9 #11 C8 #10 3.781 -0.046 0.171 -0.217 -2.991 4.075 0.067 N1 #12 S1 #1 3.996 -0.117 0.264 -0.381 -17.027 4.215 0.134 N1 #12 CL1 #2 4.961 -0.065 0.010 -0.075 -9.802 4.059 0.141 N1 #12 C3 #5 4.278 -0.065 0.042 -0.107 6.411 4.115 0.069 N2 #13 CL1 #2 3.006 2.081 3.840 -1.759 8.654 3.995 0.139 N2 #13 C5 #7 3.732 -0.041 0.193 -0.234 5.927 4.055 0.068 N2 #13 C6 #8 4.241 -0.063 0.038 -0.101 6.965 4.055 0.068 N2 #13 C7 #9 3.748 -0.044 0.182 -0.227 5.901 4.055 0.068 N2 #13 C9 #11 3.239 0.216 0.694 -0.478 -10.450 3.914 0.070 N2 #13 N1 #12 2.919 1.402 2.438 -1.035 -42.054 3.962 0.072 O1 #14 S1 #1 4.535 -0.089 0.030 -0.119 12.466 4.075 0.120 O1 #14 CL1 #2 3.988 -0.131 0.097 -0.228 7.570 3.888 0.135 O1 #14 C2 #4 2.784 2.143 3.386 -1.243 -9.186 3.955 0.064 O1 #14 C3 #5 3.844 -0.063 0.092 -0.155 -4.434 3.955 0.064 O1 #14 C4 #6 4.398 -0.048 0.016 -0.064 -6.871 3.955 0.064 O1 #14 N2 #13 2.627 2.660 4.139 -1.480 38.708 3.767 0.072 O2 #15 S1 #1 4.843 -0.065 0.012 -0.077 11.681 4.075 0.120 O2 #15 C2 #4 3.514 0.002 0.280 -0.278 -7.304 3.955 0.064 O2 #15 N2 #13 4.141 -0.056 0.021 -0.077 24.720 3.767 0.072 H1 #16 S1 #1 2.771 1.450 2.299 -0.849 -4.383 3.929 0.044 H1 #16 N2 #13 3.434 -0.028 0.047 -0.076 -6.433 3.563 0.030 H1 #16 O1 #14 3.197 -0.030 0.066 -0.097 -5.982 3.368 0.034 H1 #16 O2 #15 2.355 1.230 1.924 -0.694 -8.076 3.368 0.034 H5 #17 CL1 #2 2.821 0.689 1.312 -0.623 -2.303 3.713 0.053 H5 #17 C3 #5 3.436 -0.009 0.085 -0.094 1.072 3.793 0.025 H5 #17 C7 #9 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #17 C8 #10 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #18 C3 #5 3.917 -0.024 0.016 -0.040 1.256 3.793 0.025 H6 #18 C4 #6 3.402 -0.005 0.095 -0.100 1.915 3.793 0.025 H6 #18 C8 #10 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025 H6 #18 H5 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022 H7 #19 C3 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025 H7 #19 C4 #6 3.865 -0.024 0.019 -0.043 2.252 3.793 0.025 H7 #19 C5 #7 3.393 -0.003 0.098 -0.101 -1.627 3.793 0.025 H7 #19 H6 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #20 S1 #1 2.820 1.189 1.948 -0.759 -5.744 3.929 0.044 H8 #20 C2 #4 2.928 0.257 0.521 -0.263 3.362 3.793 0.025 H8 #20 C4 #6 3.402 -0.005 0.095 -0.100 1.916 3.793 0.025 H8 #20 C5 #7 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #20 C6 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H8 #20 C9 #11 3.681 -0.027 0.021 -0.048 3.071 3.599 0.028 H8 #20 N2 #13 2.738 0.332 0.660 -0.328 -8.041 3.563 0.030 H8 #20 H7 #19 2.446 0.074 0.226 -0.152 2.245 2.970 0.022 H19 #21 C2 #4 3.720 -0.024 0.031 -0.056 0.000 3.793 0.025 H29 #22 C1 #3 3.537 -0.018 0.059 -0.077 0.000 3.793 0.025 H29 #22 C2 #4 2.877 0.329 0.624 -0.294 0.000 3.793 0.025 H29 #22 C3 #5 4.016 -0.022 0.012 -0.034 0.000 3.793 0.025 H29 #22 N2 #13 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030 H39 #23 C2 #4 2.995 0.181 0.408 -0.227 0.000 3.793 0.025 H39 #23 C3 #5 2.961 0.218 0.463 -0.245 0.000 3.793 0.025 H39 #23 C4 #6 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025 H39 #23 C7 #9 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H39 #23 C8 #10 3.164 0.063 0.223 -0.160 0.000 3.793 0.025 H39 #23 N2 #13 3.005 0.058 0.238 -0.180 0.000 3.563 0.030 H2 #24 CL1 #2 2.561 -0.030 0.058 -0.088 -9.003 2.681 0.032 H2 #24 C1 #3 2.608 0.364 0.716 -0.352 2.039 3.403 0.031 H2 #24 C4 #6 2.579 0.424 0.801 -0.377 6.706 3.403 0.031 H2 #24 C8 #10 3.289 -0.030 0.048 -0.078 -4.476 3.403 0.031 H2 #24 N1 #12 2.563 0.354 0.715 -0.362 42.480 3.321 0.034 H2 #24 O1 #14 1.881 0.270 0.502 -0.232 -35.770 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUVXIB : 3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) 9909908401 MOL halgren O E = -73.1779 G = 7.51E-07 MMFF94S New Structure Name/Conformational Index: DUVXIB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64 C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39 N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7 H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5 H8 #17 23 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC H8 #17 HPYL OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352 C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566 N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570 H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.270 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000 H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -73.17786 Bond Stretching 0.77376 Angle Bending 8.07165 Out-of-Plane Bending 0.00000 Stretch-Bend -0.06812 Bond Torsion Rotatable Bonds -1.42159 Ring Bonds 1.16300 Total Torsion -0.25859 Nonbonded vdW Repulsion 26.51838 vdW Attraction -14.02244 Net vdW 12.49594 Electrostatic -94.19248 RMS gradient = 4.15E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.383 1.369 0.014 0.079 5.829 N1 #1 C6 #6 10 3 0 1.383 1.369 0.014 0.075 5.829 N1 #1 H1 #13 10 28 0 1.009 1.015 -0.006 0.019 6.663 C2 #2 N3 #3 3 10 0 1.390 1.369 0.021 0.179 5.829 C2 #2 O2 #10 3 7 0 1.230 1.222 0.008 0.062 12.950 N3 #3 C4 #4 10 64 0 1.384 1.376 0.008 0.029 5.952 N3 #3 C3 #11 10 1 0 1.451 1.436 0.015 0.075 4.664 C4 #4 C5 #5 64 64 0 1.402 1.418 -0.016 0.086 4.313 C4 #4 N9 #9 64 65 0 1.335 1.335 0.000 0.000 8.258 C5 #5 C6 #6 64 3 1 1.442 1.431 0.011 0.047 5.288 C5 #5 N7 #7 64 65 0 1.340 1.335 0.005 0.018 8.258 C6 #6 O6 #12 3 7 0 1.227 1.222 0.005 0.021 12.950 N7 #7 N8 #8 65 39 0 1.347 1.339 0.008 0.024 5.513 N8 #8 N9 #9 39 65 0 1.349 1.339 0.010 0.039 5.513 N8 #8 H8 #17 39 23 0 1.018 1.012 0.006 0.020 7.112 C3 #11 H13 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #11 H23 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.7738 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 3 0 128.368 120.274 8.094 0.961 0.709 C2 N1 #1 H1 3 10 28 0 115.752 120.277 -4.525 0.266 0.575 C6 N1 #1 H1 3 10 28 0 115.881 120.277 -4.396 0.251 0.575 N1 C2 #2 N3 10 3 10 0 117.341 114.923 2.418 0.203 1.612 N1 C2 #2 O2 10 3 7 0 118.739 127.152 -8.413 1.490 0.907 N3 C2 #2 O2 10 3 7 0 123.920 127.152 -3.232 0.212 0.907 C2 N3 #3 C4 3 10 64 0 118.546 117.574 0.972 0.022 1.048 C2 N3 #3 C3 3 10 1 0 120.559 119.600 0.959 0.016 0.821 C4 N3 #3 C3 64 10 1 0 120.894 121.315 -0.421 0.004 0.960 N3 C4 #4 C5 10 64 64 0 122.597 125.735 -3.138 0.197 0.893 N3 C4 #4 N9 10 64 65 0 127.623 124.788 2.835 0.175 1.016 C5 C4 #4 N9 64 64 65 0 109.780 113.570 -3.790 0.296 0.916 C4 C5 #5 C6 64 64 3 1 120.643 128.286 -7.643 1.044 0.774 C4 C5 #5 N7 64 64 65 0 110.034 113.570 -3.536 0.257 0.916 C6 C5 #5 N7 3 64 65 1 129.323 120.954 8.369 1.407 0.973 N1 C6 #6 C5 10 3 64 1 112.504 113.233 -0.729 0.013 1.098 N1 C6 #6 O6 10 3 7 0 121.845 127.152 -5.307 0.581 0.907 C5 C6 #6 O6 64 3 7 1 125.651 124.133 1.518 0.054 1.071 C5 N7 #7 N8 64 65 39 0 100.846 101.550 -0.704 0.019 1.738 N7 N8 #8 N9 65 39 65 0 118.145 116.898 1.247 0.049 1.462 N7 N8 #8 H8 65 39 23 0 120.870 118.352 2.518 0.103 0.752 N9 N8 #8 H8 65 39 23 0 120.985 118.352 2.633 0.112 0.752 C4 N9 #9 N8 64 65 39 0 101.195 101.550 -0.355 0.005 1.738 N3 C3 #11 H13 10 1 5 0 109.102 107.646 1.456 0.034 0.740 N3 C3 #11 H23 10 1 5 0 111.689 107.646 4.043 0.258 0.740 N3 C3 #11 H33 10 1 5 0 109.107 107.646 1.461 0.034 0.740 H13 C3 #11 H23 5 1 5 0 108.628 108.836 -0.208 0.000 0.516 H13 C3 #11 H33 5 1 5 0 109.665 108.836 0.829 0.008 0.516 H23 C3 #11 H33 5 1 5 0 108.628 108.836 -0.208 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0716 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 3 0 128.368 8.094 0.014 -0.062 -0.219 C6 N1 #1 C2 3 10 3 0 128.368 8.094 0.014 -0.060 -0.219 C2 N1 #1 H1 3 10 28 0 115.752 -4.525 0.014 -0.022 0.137 H1 N1 #1 C2 28 10 3 0 115.752 -4.525 -0.006 0.005 0.066 C6 N1 #1 H1 3 10 28 0 115.881 -4.396 0.014 -0.020 0.137 H1 N1 #1 C6 28 10 3 0 115.881 -4.396 -0.006 0.005 0.066 N1 C2 #2 N3 10 3 10 0 117.341 2.418 0.014 0.089 1.050 N3 C2 #2 N1 10 3 10 0 117.341 2.418 0.021 0.134 1.050 N1 C2 #2 O2 10 3 7 0 118.739 -8.413 0.014 -0.104 0.353 O2 C2 #2 N1 7 3 10 0 118.739 -8.413 0.008 -0.134 0.771 N3 C2 #2 O2 10 3 7 0 123.920 -3.232 0.021 -0.060 0.353 O2 C2 #2 N3 7 3 10 0 123.920 -3.232 0.008 -0.051 0.771 C2 N3 #3 C4 3 10 64 0 118.546 0.972 0.021 0.015 0.300 C4 N3 #3 C2 64 10 3 0 118.546 0.972 0.008 0.006 0.300 C2 N3 #3 C3 3 10 1 0 120.559 0.959 0.021 0.017 0.340 C3 N3 #3 C2 1 10 3 0 120.559 0.959 0.015 -0.001 -0.021 C4 N3 #3 C3 64 10 1 0 120.894 -0.421 0.008 -0.003 0.300 C3 N3 #3 C4 1 10 64 0 120.894 -0.421 0.015 -0.005 0.300 N3 C4 #4 C5 10 64 64 0 122.597 -3.138 0.008 -0.020 0.300 C5 C4 #4 N3 64 64 10 0 122.597 -3.138 -0.016 0.039 0.300 N3 C4 #4 N9 10 64 65 0 127.623 2.835 0.008 0.018 0.300 N9 C4 #4 N3 65 64 10 0 127.623 2.835 0.000 0.000 0.300 C5 C4 #4 N9 64 64 65 0 109.780 -3.790 -0.016 0.012 0.079 N9 C4 #4 C5 65 64 64 0 109.780 -3.790 0.000 -0.001 0.403 C4 C5 #5 C6 64 64 3 1 120.643 -7.643 -0.016 0.094 0.300 C6 C5 #5 C4 3 64 64 1 120.643 -7.643 0.011 -0.065 0.300 C4 C5 #5 N7 64 64 65 0 110.034 -3.536 -0.016 0.012 0.079 N7 C5 #5 C4 65 64 64 0 110.034 -3.536 0.005 -0.020 0.403 C6 C5 #5 N7 3 64 65 1 129.323 8.369 0.011 0.071 0.300 N7 C5 #5 C6 65 64 3 1 129.323 8.369 0.005 0.034 0.300 N1 C6 #6 C5 10 3 64 2 112.504 -0.729 0.014 -0.007 0.300 C5 C6 #6 N1 64 3 10 2 112.504 -0.729 0.011 -0.006 0.300 N1 C6 #6 O6 10 3 7 0 121.845 -5.307 0.014 -0.064 0.353 O6 C6 #6 N1 7 3 10 0 121.845 -5.307 0.005 -0.049 0.771 C5 C6 #6 O6 64 3 7 2 125.651 1.518 0.011 0.013 0.300 O6 C6 #6 C5 7 3 64 2 125.651 1.518 0.005 0.005 0.300 C5 N7 #7 N8 64 65 39 0 100.846 -0.704 0.005 -0.006 0.644 N8 N7 #7 C5 39 65 64 0 100.846 -0.704 0.008 -0.007 0.528 N7 N8 #8 N9 65 39 65 0 118.145 1.247 0.008 0.018 0.706 N9 N8 #8 N7 65 39 65 0 118.145 1.247 0.010 0.022 0.706 N7 N8 #8 H8 65 39 23 0 120.870 2.518 0.008 0.014 0.281 H8 N8 #8 N7 23 39 65 0 120.870 2.518 0.006 -0.005 -0.122 N9 N8 #8 H8 65 39 23 0 120.985 2.633 0.010 0.019 0.281 H8 N8 #8 N9 23 39 65 0 120.985 2.633 0.006 -0.005 -0.122 C4 N9 #9 N8 64 65 39 0 101.195 -0.355 0.000 0.000 0.644 N8 N9 #9 C4 39 65 64 0 101.195 -0.355 0.010 -0.005 0.528 N3 C3 #11 H13 10 1 5 0 109.102 1.456 0.015 0.014 0.261 H13 C3 #11 N3 5 1 10 0 109.102 1.456 0.002 0.000 0.043 N3 C3 #11 H23 10 1 5 0 111.689 4.043 0.015 0.040 0.261 H23 C3 #11 N3 5 1 10 0 111.689 4.043 0.000 0.000 0.043 N3 C3 #11 H33 10 1 5 0 109.107 1.461 0.015 0.015 0.261 H33 C3 #11 N3 5 1 10 0 109.107 1.461 0.001 0.000 0.043 H13 C3 #11 H23 5 1 5 0 108.628 -0.208 0.002 0.000 0.115 H23 C3 #11 H13 5 1 5 0 108.628 -0.208 0.000 0.000 0.115 H13 C3 #11 H33 5 1 5 0 109.665 0.829 0.002 0.000 0.115 H33 C3 #11 H13 5 1 5 0 109.665 0.829 0.001 0.000 0.115 H23 C3 #11 H33 5 1 5 0 108.628 -0.208 0.000 0.000 0.115 H33 C3 #11 H23 5 1 5 0 108.628 -0.208 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0681 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #13 3 10 3 28 0.000 0.000 0.015 C2 N1 H1 C6 #6 3 10 28 3 0.000 0.000 0.015 C6 N1 H1 C2 #2 3 10 28 3 0.000 0.000 0.015 N1 C2 N3 O2 #10 10 3 10 7 0.000 0.000 0.113 N1 C2 O2 N3 #3 10 3 7 10 0.000 0.000 0.113 N3 C2 O2 N1 #1 10 3 7 10 0.000 0.000 0.113 C2 N3 C4 C3 #11 3 10 64 1 0.000 0.000 0.015 C2 N3 C3 C4 #4 3 10 1 64 0.000 0.000 0.015 C4 N3 C3 C2 #2 64 10 1 3 0.000 0.000 0.015 N3 C4 C5 N9 #9 10 64 64 65 0.000 0.000 0.040 N3 C4 N9 C5 #5 10 64 65 64 0.000 0.000 0.040 C5 C4 N9 N3 #3 64 64 65 10 0.000 0.000 0.040 C4 C5 C6 N7 #7 64 64 3 65 0.000 0.000 0.040 C4 C5 N7 C6 #6 64 64 65 3 0.000 0.000 0.040 C6 C5 N7 C4 #4 3 64 65 64 0.000 0.000 0.040 N1 C6 C5 O6 #12 10 3 64 7 0.000 0.000 0.116 N1 C6 O6 C5 #5 10 3 7 64 0.000 0.000 0.116 C5 C6 O6 N1 #1 64 3 7 10 0.000 0.000 0.116 N7 N8 N9 H8 #17 65 39 65 23 0.000 0.000 0.062 N7 N8 H8 N9 #9 65 39 23 65 0.000 0.000 0.062 N9 N8 H8 N7 #7 65 39 23 65 0.000 0.000 0.062 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 10 3 10 64 0 0.002 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 C3 10 3 10 1 0 -179.997 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 10 3 64 64 1 -0.005 0.000 0.000 2.500 0.000 N1 C6 #6 C5 #5 N7 10 3 64 65 1 -179.998 0.000 0.000 2.500 0.000 C2 N1 #1 C6 #6 C5 3 10 3 64 2 0.007 0.000 0.000 6.000 0.000 C2 N1 #1 C6 #6 O6 3 10 3 7 0 -179.996 0.000 0.733 -0.543 -0.163 C2 N3 #3 C4 #4 C5 3 10 64 64 0 -0.001 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 3 10 64 65 0 179.999 0.000 0.000 6.000 0.000 C2 N3 #3 C3 #11 H13 3 10 1 5 0 -120.103 0.489 -2.334 1.517 -0.065 C2 N3 #3 C3 #11 H23 3 10 1 5 0 -0.001 -2.399 -2.334 1.517 -0.065 C2 N3 #3 C3 #11 H33 3 10 1 5 0 120.103 0.489 -2.334 1.517 -0.065 N3 C2 #2 N1 #1 C6 10 3 10 3 0 -0.005 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 10 3 10 28 0 -179.997 0.000 0.000 3.706 1.254 N3 C4 #4 C5 #5 C6 10 64 64 3 0 0.003 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 10 64 64 65 0 179.997 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #9 N8 10 64 65 39 0 -179.997 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 O2 64 10 3 7 0 179.999 0.000 0.000 6.000 0.000 C4 N3 #3 C3 #11 H13 64 10 1 5 0 59.899 0.000 0.000 0.000 0.300 C4 N3 #3 C3 #11 H23 64 10 1 5 0 -180.000 0.000 0.000 0.000 0.300 C4 N3 #3 C3 #11 H33 64 10 1 5 0 -59.895 0.000 0.000 0.000 0.300 C4 C5 #5 C6 #6 O6 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000 C4 C5 #5 N7 #7 N8 64 64 65 39 0 0.001 0.000 0.000 7.000 0.000 C4 N9 #9 N8 #8 N7 64 65 39 65 0 -0.002 0.000 0.000 4.000 0.000 C4 N9 #9 N8 #8 H8 64 65 39 23 0 -179.995 0.000 0.000 4.000 0.000 C5 C4 #4 N3 #3 C3 64 64 10 1 0 179.998 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #9 N8 64 64 65 39 0 0.003 0.000 0.000 7.000 0.000 C5 C6 #6 N1 #1 H1 64 3 10 28 2 179.999 0.000 0.000 6.000 0.000 C5 N7 #7 N8 #8 N9 64 65 39 65 0 0.001 0.000 0.000 4.000 0.000 C5 N7 #7 N8 #8 H8 64 65 39 23 0 179.994 0.000 0.000 4.000 0.000 C6 N1 #1 C2 #2 O2 3 10 3 7 0 179.997 0.000 0.733 -0.543 -0.163 C6 C5 #5 C4 #4 N9 3 64 64 65 0 -179.997 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #7 N8 3 64 65 39 0 179.994 0.000 0.000 7.000 0.000 N7 C5 #5 C4 #4 N9 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000 N7 C5 #5 C6 #6 O6 65 64 3 7 1 0.005 0.000 0.000 2.500 0.000 N9 C4 #4 N3 #3 C3 65 64 10 1 0 -0.003 0.000 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 0.005 0.827 1.168 4.857 -0.341 O2 C2 #2 N3 #3 C3 7 3 10 1 0 0.000 -0.491 -0.491 6.218 0.000 O6 C6 #6 N1 #1 H1 7 3 10 28 0 -0.004 0.827 1.168 4.857 -0.341 TOTAL TORSION STRAIN ENERGY = -0.2586 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -83.118 12.496 26.518 -14.022 -94.192 -1.422 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.687 4.199 6.124 -1.925 -15.687 4.055 0.068 C5 #5 C2 #2 2.804 2.987 4.528 -1.541 12.211 4.095 0.067 C6 #6 N3 #3 2.883 1.471 2.518 -1.047 -25.720 3.938 0.070 N7 #7 N1 #1 3.649 -0.057 0.162 -0.219 23.321 3.890 0.072 N7 #7 C2 #2 4.125 -0.065 0.038 -0.103 -38.787 3.938 0.070 N7 #7 N3 #3 3.561 -0.038 0.219 -0.257 20.628 3.890 0.072 N8 #8 N1 #1 4.340 -0.056 0.020 -0.076 -20.980 3.938 0.072 N8 #8 C2 #2 4.404 -0.053 0.019 -0.072 29.118 3.984 0.070 N8 #8 N3 #3 3.438 0.037 0.386 -0.349 -17.100 3.938 0.072 N8 #8 C6 #6 3.498 0.023 0.350 -0.326 28.447 3.984 0.070 N9 #9 N1 #1 4.010 -0.069 0.049 -0.118 28.326 3.890 0.072 N9 #9 C2 #2 3.660 -0.050 0.175 -0.225 -32.743 3.938 0.070 N9 #9 C6 #6 3.597 -0.035 0.217 -0.252 -34.562 3.938 0.070 O2 #10 C4 #4 3.536 -0.019 0.218 -0.237 -13.928 3.916 0.061 O2 #10 C5 #5 4.031 -0.059 0.042 -0.101 -9.405 3.916 0.061 O2 #10 C6 #6 3.564 -0.055 0.136 -0.192 -28.127 3.776 0.066 C3 #11 N1 #1 3.711 -0.061 0.137 -0.198 -9.736 3.914 0.070 C3 #11 C5 #5 3.769 -0.044 0.177 -0.221 3.969 4.075 0.067 C3 #11 C6 #6 4.335 -0.054 0.021 -0.075 16.274 3.961 0.068 C3 #11 N8 #8 4.227 -0.061 0.030 -0.091 13.189 3.961 0.070 C3 #11 N9 #9 2.950 1.018 1.889 -0.871 -17.607 3.914 0.070 C3 #11 O2 #10 2.824 0.972 1.804 -0.831 -14.825 3.747 0.067 O6 #12 C2 #2 3.587 -0.058 0.126 -0.184 -26.936 3.776 0.066 O6 #12 N3 #3 4.109 -0.053 0.019 -0.072 19.258 3.717 0.070 O6 #12 C4 #4 3.619 -0.040 0.164 -0.204 -13.611 3.916 0.061 O6 #12 N7 #7 3.007 0.340 0.894 -0.554 32.822 3.717 0.070 O6 #12 N8 #8 4.234 -0.049 0.015 -0.064 -25.009 3.776 0.068 H1 #13 C4 #4 3.695 -0.026 0.011 -0.036 11.541 3.403 0.031 H1 #13 C5 #5 3.265 -0.029 0.053 -0.082 5.638 3.403 0.031 H1 #13 O2 #10 2.419 -0.019 0.022 -0.041 -21.277 2.443 0.019 H1 #13 O6 #12 2.474 -0.019 0.016 -0.035 -20.812 2.443 0.019 H13 #14 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027 H13 #14 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025 H13 #14 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030 H13 #14 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036 H23 #15 C2 #2 2.568 0.872 1.387 -0.516 0.000 3.633 0.027 H23 #15 C4 #4 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025 H23 #15 O2 #10 2.408 0.741 1.276 -0.535 0.000 3.280 0.036 H33 #16 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027 H33 #16 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025 H33 #16 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030 H33 #16 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036 H8 #17 C4 #4 3.052 -0.006 0.122 -0.127 7.627 3.403 0.031 H8 #17 C5 #5 3.050 -0.005 0.123 -0.128 4.400 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUWKUB : N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI 9909908401 MOL halgren O E = 59.9365 G = 7.60E-07 MMFF94S New Structure Name/Conformational Index: DUWKUB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59 C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65 N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9 C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5 H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28 H6 #21 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN H6 #21 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242 C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410 N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513 C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400 H6 #21 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000 N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000 C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 59.93657 Bond Stretching 2.26007 Angle Bending 11.16661 Out-of-Plane Bending 1.07921 Stretch-Bend 0.59685 Bond Torsion Rotatable Bonds 13.36837 Ring Bonds 0.10246 Total Torsion 13.47083 Nonbonded vdW Repulsion 33.95734 vdW Attraction -22.01398 Net vdW 11.94336 Electrostatic 19.41963 RMS gradient = 3.60E-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 ---------------------------------------------------------------------------------------- CL1 #1 C11 #13 12 1 0 1.793 1.773 0.020 0.079 2.974 CL2 #2 C11 #13 12 1 0 1.781 1.773 0.008 0.013 2.974 CL3 #3 C11 #13 12 1 0 1.779 1.773 0.006 0.009 2.974 O1 #4 N5 #8 59 65 0 1.384 1.388 -0.004 0.005 4.756 O1 #4 N2 #9 59 65 0 1.386 1.388 -0.002 0.002 4.756 C4 #5 N5 #8 64 65 0 1.331 1.335 -0.004 0.009 8.258 C4 #5 C3 #10 64 64 0 1.433 1.418 0.015 0.070 4.313 C4 #5 N12 #14 64 40 0 1.345 1.351 -0.006 0.015 6.644 O9 #6 N8 #12 6 9 0 1.404 1.395 0.009 0.024 4.491 O9 #6 C10 #15 6 1 0 1.424 1.418 0.006 0.012 5.047 N6 #7 C3 #10 40 64 0 1.360 1.351 0.009 0.040 6.644 N6 #7 C7 #11 40 3 0 1.391 1.370 0.021 0.187 6.110 N6 #7 H6 #21 40 28 0 1.016 1.018 -0.002 0.002 6.576 N2 #9 C3 #10 65 64 0 1.337 1.335 0.002 0.002 8.258 C7 #11 N8 #12 3 9 0 1.311 1.290 0.021 0.311 10.077 C7 #11 C11 #13 3 1 0 1.567 1.492 0.075 1.464 4.190 N12 #14 H122 #19 40 28 0 1.019 1.018 0.001 0.000 6.576 N12 #14 H121 #20 40 28 0 1.012 1.018 -0.006 0.015 6.576 C10 #15 H101 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #15 H102 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #15 H103 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.2601 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N5 O1 #4 N2 65 59 65 0 111.457 107.683 3.774 0.533 1.754 N5 C4 #5 C3 65 64 64 0 109.256 113.570 -4.314 0.385 0.916 N5 C4 #5 N12 65 64 40 0 123.365 129.125 -5.760 0.725 0.958 C3 C4 #5 N12 64 64 40 0 127.375 123.853 3.522 0.246 0.928 N8 O9 #6 C10 9 6 1 0 108.730 106.496 2.234 0.175 1.628 C3 N6 #7 C7 64 40 3 0 124.012 113.602 10.410 2.494 1.132 C3 N6 #7 H6 64 40 28 0 115.032 117.057 -2.025 0.060 0.659 C7 N6 #7 H6 3 40 28 0 117.136 114.808 2.328 0.082 0.700 O1 N5 #8 C4 59 65 64 0 105.365 103.452 1.913 0.142 1.788 O1 N2 #9 C3 59 65 64 0 105.742 103.452 2.290 0.202 1.788 C4 C3 #10 N6 64 64 40 0 130.425 123.853 6.572 0.838 0.928 C4 C3 #10 N2 64 64 65 0 108.163 113.570 -5.407 0.609 0.916 N6 C3 #10 N2 40 64 65 0 121.288 129.125 -7.837 1.361 0.958 N6 C7 #11 N8 40 3 9 0 125.711 128.078 -2.367 0.105 0.844 N6 C7 #11 C11 40 3 1 0 116.797 118.457 -1.660 0.060 0.979 N8 C7 #11 C11 9 3 1 0 117.491 119.788 -2.297 0.115 0.978 O9 N8 #12 C7 6 9 3 0 111.654 106.872 4.782 0.765 1.579 CL1 C11 #13 CL2 12 1 12 0 109.631 110.422 -0.791 0.015 1.096 CL1 C11 #13 CL3 12 1 12 0 108.641 110.422 -1.781 0.077 1.096 CL1 C11 #13 C7 12 1 3 0 108.901 106.064 2.837 0.196 1.136 CL2 C11 #13 CL3 12 1 12 0 110.419 110.422 -0.003 0.000 1.096 CL2 C11 #13 C7 12 1 3 0 107.444 106.064 1.380 0.047 1.136 CL3 C11 #13 C7 12 1 3 0 111.776 106.064 5.712 0.780 1.136 C4 N12 #14 H122 64 40 28 0 121.776 117.057 4.719 0.311 0.659 C4 N12 #14 H121 64 40 28 0 120.674 117.057 3.617 0.184 0.659 H122 N12 #14 H121 28 40 28 0 116.001 109.160 6.841 0.547 0.560 O9 C10 #15 H101 6 1 5 0 108.414 108.577 -0.163 0.000 0.781 O9 C10 #15 H102 6 1 5 0 110.189 108.577 1.612 0.044 0.781 O9 C10 #15 H103 6 1 5 0 110.209 108.577 1.632 0.045 0.781 H101 C10 #15 H102 5 1 5 0 108.902 108.836 0.066 0.000 0.516 H101 C10 #15 H103 5 1 5 0 108.865 108.836 0.029 0.000 0.516 H102 C10 #15 H103 5 1 5 0 110.216 108.836 1.380 0.021 0.516 TOTAL ANGLE STRAIN ENERGY = 11.1666 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N5 O1 #4 N2 65 59 65 0 111.457 3.774 -0.004 -0.010 0.300 N2 O1 #4 N5 65 59 65 0 111.457 3.774 -0.002 -0.007 0.300 N5 C4 #5 C3 65 64 64 0 109.256 -4.314 -0.004 0.017 0.403 C3 C4 #5 N5 64 64 65 0 109.256 -4.314 0.015 -0.013 0.079 N5 C4 #5 N12 65 64 40 0 123.365 -5.760 -0.004 0.017 0.300 N12 C4 #5 N5 40 64 65 0 123.365 -5.760 -0.006 0.024 0.300 C3 C4 #5 N12 64 64 40 0 127.375 3.522 0.015 0.040 0.300 N12 C4 #5 C3 40 64 64 0 127.375 3.522 -0.006 -0.015 0.300 N8 O9 #6 C10 9 6 1 0 108.730 2.234 0.009 0.015 0.300 C10 O9 #6 N8 1 6 9 0 108.730 2.234 0.006 0.010 0.300 C3 N6 #7 C7 64 40 3 0 124.012 10.410 0.009 0.072 0.300 C7 N6 #7 C3 3 40 64 0 124.012 10.410 0.021 0.165 0.300 C3 N6 #7 H6 64 40 28 0 115.032 -2.025 0.009 -0.014 0.300 H6 N6 #7 C3 28 40 64 0 115.032 -2.025 -0.002 0.001 0.100 C7 N6 #7 H6 3 40 28 0 117.136 2.328 0.021 0.028 0.228 H6 N6 #7 C7 28 40 3 0 117.136 2.328 -0.002 -0.001 0.104 O1 N5 #8 C4 59 65 64 0 105.365 1.913 -0.004 -0.021 1.177 C4 N5 #8 O1 64 65 59 0 105.365 1.913 -0.004 -0.011 0.594 O1 N2 #9 C3 59 65 64 0 105.742 2.290 -0.002 -0.017 1.177 C3 N2 #9 O1 64 65 59 0 105.742 2.290 0.002 0.006 0.594 C4 C3 #10 N6 64 64 40 0 130.425 6.572 0.015 0.075 0.300 N6 C3 #10 C4 40 64 64 0 130.425 6.572 0.009 0.046 0.300 C4 C3 #10 N2 64 64 65 0 108.163 -5.407 0.015 -0.016 0.079 N2 C3 #10 C4 65 64 64 0 108.163 -5.407 0.002 -0.010 0.403 N6 C3 #10 N2 40 64 65 0 121.288 -7.837 0.009 -0.055 0.300 N2 C3 #10 N6 65 64 40 0 121.288 -7.837 0.002 -0.011 0.300 N6 C7 #11 N8 40 3 9 0 125.711 -2.367 0.021 -0.033 0.260 N8 C7 #11 N6 9 3 40 0 125.711 -2.367 0.021 -0.086 0.680 N6 C7 #11 C11 40 3 1 0 116.797 -1.660 0.021 -0.026 0.300 C11 C7 #11 N6 1 3 40 0 116.797 -1.660 0.075 -0.094 0.300 N8 C7 #11 C11 9 3 1 0 117.491 -2.297 0.021 -0.037 0.300 C11 C7 #11 N8 1 3 9 0 117.491 -2.297 0.075 -0.130 0.300 O9 N8 #12 C7 6 9 3 0 111.654 4.782 0.009 0.031 0.300 C7 N8 #12 O9 3 9 6 0 111.654 4.782 0.021 0.076 0.300 CL1 C11 #13 CL2 12 1 12 0 109.631 -0.791 0.020 -0.020 0.508 CL2 C11 #13 CL1 12 1 12 0 109.631 -0.791 0.008 -0.008 0.508 CL1 C11 #13 CL3 12 1 12 0 108.641 -1.781 0.020 -0.044 0.508 CL3 C11 #13 CL1 12 1 12 0 108.641 -1.781 0.006 -0.015 0.508 CL1 C11 #13 C7 12 1 3 0 108.901 2.837 0.020 0.070 0.500 C7 C11 #13 CL1 3 1 12 0 108.901 2.837 0.075 0.160 0.300 CL2 C11 #13 CL3 12 1 12 0 110.419 -0.003 0.008 0.000 0.508 CL3 C11 #13 CL2 12 1 12 0 110.419 -0.003 0.006 0.000 0.508 CL2 C11 #13 C7 12 1 3 0 107.444 1.380 0.008 0.014 0.500 C7 C11 #13 CL2 3 1 12 0 107.444 1.380 0.075 0.078 0.300 CL3 C11 #13 C7 12 1 3 0 111.776 5.712 0.006 0.046 0.500 C7 C11 #13 CL3 3 1 12 0 111.776 5.712 0.075 0.323 0.300 C4 N12 #14 H122 64 40 28 0 121.776 4.719 -0.006 -0.020 0.300 H122 N12 #14 C4 28 40 64 0 121.776 4.719 0.001 0.001 0.100 C4 N12 #14 H121 64 40 28 0 120.674 3.617 -0.006 -0.015 0.300 H121 N12 #14 C4 28 40 64 0 120.674 3.617 -0.006 -0.005 0.100 H122 N12 #14 H121 28 40 28 0 116.001 6.841 0.001 0.001 0.094 H121 N12 #14 H122 28 40 28 0 116.001 6.841 -0.006 -0.009 0.094 O9 C10 #15 H101 6 1 5 0 108.414 -0.163 0.006 -0.001 0.436 H101 C10 #15 O9 5 1 6 0 108.414 -0.163 0.000 0.000 0.013 O9 C10 #15 H102 6 1 5 0 110.189 1.612 0.006 0.010 0.436 H102 C10 #15 O9 5 1 6 0 110.189 1.612 0.001 0.000 0.013 O9 C10 #15 H103 6 1 5 0 110.209 1.632 0.006 0.010 0.436 H103 C10 #15 O9 5 1 6 0 110.209 1.632 0.001 0.000 0.013 H101 C10 #15 H102 5 1 5 0 108.902 0.066 0.000 0.000 0.115 H102 C10 #15 H101 5 1 5 0 108.902 0.066 0.001 0.000 0.115 H101 C10 #15 H103 5 1 5 0 108.865 0.029 0.000 0.000 0.115 H103 C10 #15 H101 5 1 5 0 108.865 0.029 0.001 0.000 0.115 H102 C10 #15 H103 5 1 5 0 110.216 1.380 0.001 0.000 0.115 H103 C10 #15 H102 5 1 5 0 110.216 1.380 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5969 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N5 C4 C3 N12 #14 65 64 64 40 0.571 0.000 0.040 N5 C4 N12 C3 #10 65 64 40 64 -0.646 0.000 0.040 C3 C4 N12 N5 #8 64 64 40 65 0.679 0.000 0.040 C3 N6 C7 H6 #21 64 40 3 28 -20.482 0.276 0.030 C3 N6 H6 C7 #11 64 40 28 3 18.670 0.229 0.030 C7 N6 H6 C3 #10 3 40 28 64 -19.022 0.238 0.030 C4 C3 N6 N2 #9 64 64 40 65 -3.900 0.013 0.040 C4 C3 N2 N6 #7 64 64 65 40 3.124 0.009 0.040 N6 C3 N2 C4 #5 40 64 65 64 -3.474 0.011 0.040 N6 C7 N8 C11 #13 40 3 9 1 -0.059 0.000 0.130 N6 C7 C11 N8 #12 40 3 1 9 0.000 0.000 0.130 N8 C7 C11 N6 #7 9 3 1 40 0.000 0.000 0.130 C4 N12 H122 H121 #20 64 40 28 28 -12.661 0.105 0.030 C4 N12 H121 H122 #19 64 40 28 28 12.512 0.103 0.030 H122 N12 H121 C4 #5 28 40 28 64 -11.965 0.094 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0792 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C11 #13 C7 #11 N6 12 1 3 40 0 34.788 0.243 0.000 0.400 0.300 CL1 C11 #13 C7 #11 N8 12 1 3 9 0 -145.272 0.317 0.000 0.400 0.300 CL2 C11 #13 C7 #11 N6 12 1 3 40 0 -83.885 0.498 0.000 0.400 0.300 CL2 C11 #13 C7 #11 N8 12 1 3 9 0 96.055 0.592 0.000 0.400 0.300 CL3 C11 #13 C7 #11 N6 12 1 3 40 0 154.828 0.185 0.000 0.400 0.300 CL3 C11 #13 C7 #11 N8 12 1 3 9 0 -25.232 0.260 0.000 0.400 0.300 O1 N5 #8 C4 #5 C3 59 65 64 64 0 -0.998 0.002 0.000 7.000 0.000 O1 N5 #8 C4 #5 N12 59 65 64 40 0 179.686 0.000 0.000 7.000 0.000 O1 N2 #9 C3 #10 C4 59 65 64 64 0 0.503 0.001 0.000 7.000 0.000 O1 N2 #9 C3 #10 N6 59 65 64 40 0 176.847 0.021 0.000 7.000 0.000 C4 N5 #8 O1 #4 N2 64 65 59 65 0 1.357 0.004 0.000 7.000 0.000 C4 C3 #10 N6 #7 C7 64 64 40 3 0 5.307 0.031 0.000 3.600 0.000 C4 C3 #10 N6 #7 H6 64 64 40 28 0 162.589 0.322 0.000 3.600 0.000 O9 N8 #12 C7 #11 N6 6 9 3 40 0 -7.655 0.284 0.000 16.000 0.000 O9 N8 #12 C7 #11 C11 6 9 3 1 0 172.411 0.279 0.000 16.000 0.000 N6 C3 #10 C4 #5 N5 40 64 64 65 0 -175.571 0.042 0.000 7.000 0.000 N6 C3 #10 C4 #5 N12 40 64 64 40 0 3.710 0.029 0.000 7.000 0.000 N5 O1 #4 N2 #9 C3 65 59 65 64 0 -1.163 0.003 0.000 7.000 0.000 N5 C4 #5 C3 #10 N2 65 64 64 65 0 0.324 0.000 0.000 7.000 0.000 N5 C4 #5 N12 #14 H122 65 64 40 28 0 -165.653 0.221 0.000 3.600 0.000 N5 C4 #5 N12 #14 H121 65 64 40 28 0 -0.417 0.000 0.000 3.600 0.000 N2 C3 #10 C4 #5 N12 65 64 64 40 0 179.605 0.000 0.000 7.000 0.000 N2 C3 #10 N6 #7 C7 65 64 40 3 0 -170.128 0.106 0.000 3.600 0.000 N2 C3 #10 N6 #7 H6 65 64 40 28 0 -12.846 0.178 0.000 3.600 0.000 C3 C4 #5 N12 #14 H122 64 64 40 28 0 15.159 0.246 0.000 3.600 0.000 C3 C4 #5 N12 #14 H121 64 64 40 28 0 -179.605 0.000 0.000 3.600 0.000 C3 N6 #7 C7 #11 N8 64 40 3 9 0 -64.062 3.154 0.000 3.900 0.000 C3 N6 #7 C7 #11 C11 64 40 3 1 0 115.872 3.157 0.000 3.900 0.000 C7 N8 #12 O9 #6 C10 3 9 6 1 0 -170.843 0.091 0.000 3.600 0.000 N8 O9 #6 C10 #15 H101 9 6 1 5 0 -179.842 0.000 0.000 0.000 0.200 N8 O9 #6 C10 #15 H102 9 6 1 5 0 61.066 0.000 0.000 0.000 0.200 N8 O9 #6 C10 #15 H103 9 6 1 5 0 -60.784 0.000 0.000 0.000 0.200 N8 C7 #11 N6 #7 H6 9 3 40 28 0 139.092 1.527 1.045 3.785 -0.291 C11 C7 #11 N6 #7 H6 1 3 40 28 0 -40.974 1.677 0.000 3.900 0.000 TOTAL TORSION STRAIN ENERGY = 13.4708 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 44.731 11.943 33.957 -22.014 19.420 13.368 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 CL2 #2 4.083 -0.136 0.164 -0.299 -8.662 4.142 0.136 O9 #6 CL2 #2 4.655 -0.066 0.011 -0.078 4.442 3.866 0.132 O9 #6 CL3 #3 4.278 -0.100 0.035 -0.136 4.829 3.866 0.132 O9 #6 C4 #5 3.160 0.349 0.870 -0.521 -8.345 3.936 0.063 N6 #7 CL1 #1 2.943 2.738 4.755 -2.017 12.864 3.995 0.139 N6 #7 CL2 #2 3.379 0.251 1.079 -0.828 11.225 3.995 0.139 N6 #7 CL3 #3 4.017 -0.139 0.130 -0.269 9.466 3.995 0.139 N6 #7 O1 #4 3.475 -0.054 0.163 -0.217 -9.105 3.717 0.070 N6 #7 O9 #6 2.652 2.197 3.514 -1.317 10.662 3.742 0.071 N5 #8 O9 #6 4.331 -0.044 0.010 -0.054 6.739 3.742 0.071 N5 #8 N6 #7 3.582 -0.044 0.203 -0.247 14.974 3.890 0.072 N2 #9 CL1 #1 4.728 -0.077 0.015 -0.092 8.257 3.995 0.139 N2 #9 CL2 #2 4.858 -0.066 0.011 -0.077 8.038 3.995 0.139 N2 #9 O9 #6 4.180 -0.052 0.017 -0.069 6.979 3.742 0.071 C3 #10 CL1 #1 4.083 -0.136 0.164 -0.299 -8.662 4.142 0.136 C3 #10 CL2 #2 3.883 -0.108 0.308 -0.416 -9.103 4.142 0.136 C3 #10 O9 #6 3.028 0.687 1.373 -0.686 -8.704 3.936 0.063 C7 #11 C4 #5 3.070 1.047 1.912 -0.864 13.029 4.095 0.067 C7 #11 N5 #8 4.339 -0.054 0.020 -0.074 -13.607 3.938 0.070 C7 #11 N2 #9 3.641 -0.046 0.187 -0.233 -12.137 3.938 0.070 N8 #12 CL1 #1 3.879 -0.136 0.174 -0.310 9.429 3.952 0.137 N8 #12 CL2 #2 3.461 0.057 0.708 -0.651 10.553 3.952 0.137 N8 #12 CL3 #3 2.937 2.404 4.277 -1.873 12.402 3.952 0.137 N8 #12 C4 #5 3.366 0.152 0.569 -0.418 -18.542 4.015 0.066 N8 #12 N2 #9 4.435 -0.045 0.011 -0.056 15.563 3.841 0.072 N8 #12 C3 #10 3.141 0.569 1.221 -0.653 -14.887 4.015 0.066 C11 #13 C4 #5 4.207 -0.064 0.044 -0.108 27.003 4.075 0.067 C11 #13 O9 #6 3.707 -0.067 0.084 -0.152 -13.391 3.771 0.068 C11 #13 C3 #10 3.574 0.024 0.337 -0.313 23.787 4.075 0.067 N12 #14 CL2 #2 3.869 -0.134 0.210 -0.344 21.700 3.995 0.139 N12 #14 O1 #4 3.462 -0.051 0.171 -0.222 -15.140 3.717 0.070 N12 #14 O9 #6 2.877 0.789 1.571 -0.782 21.740 3.742 0.071 N12 #14 N6 #7 3.133 0.381 0.970 -0.588 36.827 3.890 0.072 N12 #14 N2 #9 3.547 -0.034 0.229 -0.263 25.046 3.890 0.072 N12 #14 C7 #11 3.060 0.660 1.375 -0.715 -41.384 3.938 0.070 N12 #14 N8 #12 2.924 0.915 1.756 -0.841 50.571 3.841 0.072 N12 #14 C11 #13 4.120 -0.064 0.036 -0.100 -65.470 3.914 0.070 C10 #15 CL3 #3 4.865 -0.066 0.011 -0.077 -5.486 4.017 0.136 C10 #15 C4 #5 4.299 -0.060 0.033 -0.094 7.948 4.075 0.067 C10 #15 N6 #7 4.065 -0.066 0.043 -0.109 -12.043 3.914 0.070 C10 #15 C3 #10 4.401 -0.056 0.025 -0.080 7.767 4.075 0.067 C10 #15 C7 #11 3.471 0.027 0.348 -0.321 8.696 3.961 0.068 C10 #15 N12 #14 3.723 -0.062 0.132 -0.194 -21.761 3.914 0.070 H101 #16 N8 #12 3.244 -0.022 0.078 -0.100 0.000 3.489 0.031 H102 #17 C7 #11 3.728 -0.027 0.020 -0.046 0.000 3.633 0.027 H102 #17 N8 #12 2.564 0.629 1.087 -0.458 0.000 3.489 0.031 H103 #18 C7 #11 3.819 -0.025 0.014 -0.040 0.000 3.633 0.027 H103 #18 N8 #12 2.562 0.635 1.095 -0.460 0.000 3.489 0.031 H103 #18 N12 #14 3.498 -0.029 0.038 -0.067 0.000 3.563 0.030 H122 #19 O9 #6 2.183 0.003 0.087 -0.084 -12.906 2.469 0.019 H122 #19 C3 #10 2.778 0.129 0.363 -0.234 13.098 3.403 0.031 H122 #19 C7 #11 2.498 0.449 0.846 -0.397 22.887 3.299 0.033 H122 #19 N8 #12 2.047 0.107 0.258 -0.151 -32.499 2.561 0.018 H122 #19 C11 #13 3.583 -0.026 0.010 -0.037 34.042 3.276 0.033 H122 #19 C10 #15 2.939 -0.006 0.128 -0.134 12.443 3.276 0.033 H122 #19 H103 #18 2.677 -0.020 0.036 -0.056 0.000 2.792 0.021 H121 #20 N5 #8 2.605 -0.017 0.017 -0.034 -15.372 2.602 0.017 H121 #20 C3 #10 3.392 -0.031 0.033 -0.064 10.762 3.403 0.031 H6 #21 CL1 #1 2.471 -0.020 0.091 -0.111 -15.282 2.681 0.032 H6 #21 C4 #5 3.369 -0.031 0.036 -0.067 10.834 3.403 0.031 H6 #21 N2 #9 2.505 -0.016 0.028 -0.044 -15.976 2.602 0.017 H6 #21 C11 #13 2.724 0.091 0.311 -0.219 33.431 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUXTIZ : OXALYLHYDROXAMIC ACID 9909908401 MOL halgren O E = 97.8658 G = 9.74E-07 MMFF94S New Structure Name/Conformational Index: DUXTIZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7 H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10 O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570 H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395 O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000 O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 97.86577 Bond Stretching 0.66956 Angle Bending 5.61929 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13527 Bond Torsion Rotatable Bonds 0.63400 Ring Bonds 0.00000 Total Torsion 0.63400 Nonbonded vdW Repulsion 13.55962 vdW Attraction -6.81113 Net vdW 6.74849 Electrostatic 84.05917 RMS gradient = 3.47E-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 N1 #2 3 10 0 1.368 1.369 -0.001 0.000 5.829 C1 #1 O2 #4 3 7 0 1.224 1.222 0.002 0.005 12.950 C1 #1 C1B #7 3 3 1 1.533 1.489 0.044 0.566 4.418 N1 #2 O1 #3 10 6 0 1.409 1.410 -0.001 0.000 5.982 N1 #2 H1 #5 10 28 0 1.017 1.015 0.002 0.003 6.663 O1 #3 H2 #6 6 21 0 0.981 0.972 0.009 0.044 7.794 C1B #7 N1B #8 3 10 0 1.368 1.369 -0.001 0.000 5.829 C1B #7 O2B #9 3 7 0 1.224 1.222 0.002 0.005 12.950 N1B #8 O1B #10 10 6 0 1.409 1.410 -0.001 0.000 5.982 N1B #8 H1B #11 10 28 0 1.017 1.015 0.002 0.003 6.663 O1B #10 H2B #12 6 21 0 0.981 0.972 0.009 0.043 7.794 TOTAL BOND STRAIN ENERGY = 0.6696 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 O2 10 3 7 0 125.196 127.152 -1.956 0.077 0.907 N1 C1 #1 C1B 10 3 3 1 113.711 110.421 3.290 0.262 1.129 O2 C1 #1 C1B 7 3 3 1 121.093 117.024 4.069 0.324 0.919 C1 N1 #2 O1 3 10 6 0 118.198 110.133 8.065 1.292 0.960 C1 N1 #2 H1 3 10 28 0 123.148 120.277 2.871 0.102 0.575 O1 N1 #2 H1 6 10 28 0 118.654 113.214 5.440 0.517 0.829 N1 O1 #3 H2 10 6 21 0 103.144 99.688 3.456 0.236 0.923 C1 C1B #7 N1B 3 3 10 1 113.712 110.421 3.291 0.262 1.129 C1 C1B #7 O2B 3 3 7 1 121.092 117.024 4.068 0.324 0.919 N1B C1B #7 O2B 10 3 7 0 125.196 127.152 -1.956 0.077 0.907 C1B N1B #8 O1B 3 10 6 0 118.194 110.133 8.061 1.291 0.960 C1B N1B #8 H1B 3 10 28 0 123.147 120.277 2.870 0.102 0.575 O1B N1B #8 H1B 6 10 28 0 118.658 113.214 5.444 0.518 0.829 N1B O1B #10 H2B 10 6 21 0 103.145 99.688 3.457 0.236 0.923 TOTAL ANGLE STRAIN ENERGY = 5.6193 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 O2 10 3 7 0 125.196 -1.956 -0.001 0.002 0.353 O2 C1 #1 N1 7 3 10 0 125.196 -1.956 0.002 -0.008 0.771 N1 C1 #1 C1B 10 3 3 1 113.711 3.290 -0.001 -0.002 0.300 C1B C1 #1 N1 3 3 10 1 113.711 3.290 0.044 0.109 0.300 O2 C1 #1 C1B 7 3 3 1 121.093 4.069 0.002 0.020 0.866 C1B C1 #1 O2 3 3 7 1 121.093 4.069 0.044 -0.042 -0.093 C1 N1 #2 O1 3 10 6 0 118.198 8.065 -0.001 -0.009 0.497 O1 N1 #2 C1 6 10 3 0 118.198 8.065 -0.001 -0.010 0.513 C1 N1 #2 H1 3 10 28 0 123.148 2.871 -0.001 -0.001 0.137 H1 N1 #2 C1 28 10 3 0 123.148 2.871 0.002 0.001 0.066 O1 N1 #2 H1 6 10 28 0 118.654 5.440 -0.001 -0.004 0.300 H1 N1 #2 O1 28 10 6 0 118.654 5.440 0.002 0.003 0.100 N1 O1 #3 H2 10 6 21 0 103.144 3.456 -0.001 -0.004 0.419 H2 O1 #3 N1 21 6 10 0 103.144 3.456 0.009 0.012 0.158 C1 C1B #7 N1B 3 3 10 1 113.712 3.291 0.044 0.109 0.300 N1B C1B #7 C1 10 3 3 1 113.712 3.291 -0.001 -0.002 0.300 C1 C1B #7 O2B 3 3 7 1 121.092 4.068 0.044 -0.042 -0.093 O2B C1B #7 C1 7 3 3 1 121.092 4.068 0.002 0.020 0.866 N1B C1B #7 O2B 10 3 7 0 125.196 -1.956 -0.001 0.001 0.353 O2B C1B #7 N1B 7 3 10 0 125.196 -1.956 0.002 -0.009 0.771 C1B N1B #8 O1B 3 10 6 0 118.194 8.061 -0.001 -0.009 0.497 O1B N1B #8 C1B 6 10 3 0 118.194 8.061 -0.001 -0.010 0.513 C1B N1B #8 H1B 3 10 28 0 123.147 2.870 -0.001 -0.001 0.137 H1B N1B #8 C1B 28 10 3 0 123.147 2.870 0.002 0.001 0.066 O1B N1B #8 H1B 6 10 28 0 118.658 5.444 -0.001 -0.004 0.300 H1B N1B #8 O1B 28 10 6 0 118.658 5.444 0.002 0.003 0.100 N1B O1B #10 H2B 10 6 21 0 103.145 3.457 -0.001 -0.003 0.419 H2B O1B #10 N1B 21 6 10 0 103.145 3.457 0.009 0.012 0.158 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1353 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O2 C1B #7 10 3 7 3 0.000 0.000 0.130 N1 C1 C1B O2 #4 10 3 3 7 0.000 0.000 0.130 O2 C1 C1B N1 #2 7 3 3 10 0.000 0.000 0.130 C1 N1 O1 H1 #5 3 10 6 28 0.000 0.000 0.015 C1 N1 H1 O1 #3 3 10 28 6 0.000 0.000 0.015 O1 N1 H1 C1 #1 6 10 28 3 0.000 0.000 0.015 C1 C1B N1B O2B #9 3 3 10 7 0.000 0.000 0.130 C1 C1B O2B N1B #8 3 3 7 10 0.000 0.000 0.130 N1B C1B O2B C1 #1 10 3 7 3 0.000 0.000 0.130 C1B N1B O1B H1B #11 3 10 6 28 0.000 0.000 0.015 C1B N1B H1B O1B #10 3 10 28 6 0.000 0.000 0.015 O1B N1B H1B C1B #7 6 10 28 3 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 O1 #3 H2 3 10 6 21 0 -0.004 -0.378 0.675 -0.185 -1.053 C1 C1B #7 N1B #8 O1B 3 3 10 6 2 -179.998 0.000 0.000 6.000 0.000 C1 C1B #7 N1B #8 H1B 3 3 10 28 2 -0.008 0.000 0.000 6.000 0.000 N1 C1 #1 C1B #7 N1B 10 3 3 10 1 -179.995 0.000 0.000 0.600 0.000 N1 C1 #1 C1B #7 O2B 10 3 3 7 1 -0.005 0.000 0.000 0.600 0.000 O1 N1 #2 C1 #1 O2 6 10 3 7 0 0.003 0.695 1.234 8.372 -0.539 O1 N1 #2 C1 #1 C1B 6 10 3 3 2 -179.999 0.000 0.000 6.000 0.000 O2 C1 #1 N1 #2 H1 7 3 10 28 0 -179.995 0.000 1.168 4.857 -0.341 O2 C1 #1 C1B #7 N1B 7 3 3 10 1 0.003 0.000 0.000 0.600 0.000 O2 C1 #1 C1B #7 O2B 7 3 3 7 1 179.993 0.000 -0.260 1.084 0.193 H1 N1 #2 C1 #1 C1B 28 10 3 3 2 0.003 0.000 0.000 6.000 0.000 H1 N1 #2 O1 #3 H2 28 10 6 21 0 179.994 0.000 1.200 0.500 -1.000 C1B N1B #8 O1B #10 H2B 3 10 6 21 0 -0.007 -0.378 0.675 -0.185 -1.053 O2B C1B #7 N1B #8 O1B 7 3 10 6 0 0.012 0.695 1.234 8.372 -0.539 O2B C1B #7 N1B #8 H1B 7 3 10 28 0 -179.998 0.000 1.168 4.857 -0.341 H1B N1B #8 O1B #10 H2B 28 10 6 21 0 -179.997 0.000 1.200 0.500 -1.000 TOTAL TORSION STRAIN ENERGY = 0.6340 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 91.442 6.748 13.560 -6.811 84.059 0.634 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 O1 #3 2.750 0.683 1.447 -0.763 22.079 3.526 0.076 H2 #6 C1 #1 2.292 1.254 1.940 -0.687 26.796 3.299 0.033 H2 #6 O2 #4 2.192 -0.004 0.074 -0.077 -33.777 2.443 0.019 C1B #7 O1 #3 3.745 -0.067 0.081 -0.148 -18.007 3.799 0.067 C1B #7 H1 #5 2.600 0.249 0.556 -0.307 21.906 3.299 0.033 N1B #8 N1 #2 3.635 -0.055 0.170 -0.225 10.519 3.890 0.072 N1B #8 O2 #4 2.723 1.465 2.511 -1.046 20.195 3.717 0.070 O2B #9 N1 #2 2.723 1.465 2.511 -1.046 20.195 3.717 0.070 O2B #9 O2 #4 3.496 -0.076 0.075 -0.152 22.819 3.493 0.076 O2B #9 H1 #5 2.404 -0.019 0.023 -0.042 -28.543 2.443 0.019 O1B #10 C1 #1 3.745 -0.067 0.081 -0.147 -18.007 3.799 0.067 O1B #10 O2B #9 2.750 0.683 1.446 -0.763 22.079 3.526 0.076 H1B #11 C1 #1 2.600 0.249 0.556 -0.307 21.906 3.299 0.033 H1B #11 O2 #4 2.404 -0.019 0.023 -0.042 -28.542 2.443 0.019 H2B #12 C1B #7 2.292 1.253 1.940 -0.687 26.795 3.299 0.033 H2B #12 O2B #9 2.192 -0.004 0.074 -0.077 -33.775 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUXWUO : (2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO 9909908401 MOL halgren O E = 54.9187 G = 6.08E-07 MMFF94S New Structure Name/Conformational Index: DUXWUO RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5 H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5 H173 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC H173 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.91869 Bond Stretching 2.82877 Angle Bending 7.98849 Out-of-Plane Bending 0.07703 Stretch-Bend -0.44491 Bond Torsion Rotatable Bonds 3.08792 Ring Bonds 1.17967 Total Torsion 4.26759 Nonbonded vdW Repulsion 50.41305 vdW Attraction -29.44312 Net vdW 20.96993 Electrostatic 19.23179 RMS gradient = 3.65E-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 C2 #2 15 1 0 1.822 1.805 0.017 0.055 2.893 S1 #1 C5 #5 15 3 0 1.738 1.748 -0.010 0.027 3.536 C2 #2 N3 #3 1 10 0 1.461 1.436 0.025 0.201 4.664 C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.361 4.957 C2 #2 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 N3 #3 N4 #4 10 9 0 1.383 1.347 0.036 0.396 4.480 N3 #3 C12 #12 10 3 0 1.385 1.369 0.016 0.098 5.829 N4 #4 C5 #5 9 3 0 1.296 1.290 0.006 0.025 10.077 C5 #5 S15 #15 3 17 0 1.791 1.808 -0.017 0.064 2.888 C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.370 5.573 C6 #6 C11 #11 37 37 0 1.407 1.374 0.033 0.403 5.573 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.191 5.573 C7 #7 H7 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.135 5.573 C8 #8 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573 C9 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.190 5.573 C10 #10 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 H11 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190 C12 #12 O14 #14 3 7 0 1.231 1.222 0.009 0.067 12.950 C13 #13 H131 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #13 H132 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #13 H133 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770 S15 #15 C17 #17 17 1 0 1.806 1.813 -0.007 0.011 2.841 C17 #17 H171 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H172 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H173 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.8288 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 15 3 0 88.865 97.326 -8.461 2.202 1.325 S1 C2 #2 N3 15 1 10 0 104.648 110.502 -5.854 0.908 1.161 S1 C2 #2 C6 15 1 37 0 110.993 110.959 0.034 0.000 1.051 S1 C2 #2 H2 15 1 5 0 109.196 109.609 -0.413 0.002 0.576 N3 C2 #2 C6 10 1 37 0 113.486 110.423 3.063 0.223 1.107 N3 C2 #2 H2 10 1 5 0 107.808 107.646 0.162 0.000 0.740 C6 C2 #2 H2 37 1 5 0 110.468 109.491 0.977 0.013 0.627 C2 N3 #3 N4 1 10 9 0 117.011 117.005 0.006 0.000 1.132 C2 N3 #3 C12 1 10 3 0 121.138 119.600 1.538 0.042 0.821 N4 N3 #3 C12 9 10 3 0 121.698 116.443 5.255 0.685 1.174 N3 N4 #4 C5 10 9 3 0 109.910 109.548 0.362 0.004 1.365 S1 C5 #5 N4 15 3 9 0 118.521 119.679 -1.158 0.031 1.036 S1 C5 #5 S15 15 3 17 0 116.553 110.607 5.946 0.885 1.191 N4 C5 #5 S15 9 3 17 0 124.867 117.902 6.965 1.047 1.035 C2 C6 #6 C7 1 37 37 0 119.575 120.419 -0.844 0.013 0.803 C2 C6 #6 C11 1 37 37 0 122.086 120.419 1.667 0.048 0.803 C7 C6 #6 C11 37 37 37 0 118.331 119.977 -1.646 0.040 0.669 C6 C7 #7 C8 37 37 37 0 120.780 119.977 0.803 0.009 0.669 C6 C7 #7 H7 37 37 5 0 120.498 120.571 -0.073 0.000 0.563 C8 C7 #7 H7 37 37 5 0 118.721 120.571 -1.850 0.043 0.563 C7 C8 #8 C9 37 37 37 0 120.100 119.977 0.123 0.000 0.669 C7 C8 #8 H8 37 37 5 0 119.958 120.571 -0.613 0.005 0.563 C9 C8 #8 H8 37 37 5 0 119.942 120.571 -0.629 0.005 0.563 C8 C9 #9 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C10 C9 #9 H9 37 37 5 0 120.038 120.571 -0.533 0.004 0.563 C9 C10 #10 C11 37 37 37 0 120.096 119.977 0.119 0.000 0.669 C9 C10 #10 H10 37 37 5 0 119.934 120.571 -0.637 0.005 0.563 C11 C10 #10 H10 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C6 C11 #11 C10 37 37 37 0 120.755 119.977 0.778 0.009 0.669 C6 C11 #11 H11 37 37 5 0 120.678 120.571 0.107 0.000 0.563 C10 C11 #11 H11 37 37 5 0 118.567 120.571 -2.004 0.050 0.563 N3 C12 #12 C13 10 3 1 0 115.573 112.735 2.838 0.170 0.984 N3 C12 #12 O14 10 3 7 0 123.127 127.152 -4.025 0.331 0.907 C13 C12 #12 O14 1 3 7 0 121.289 124.410 -3.121 0.205 0.938 C12 C13 #13 H131 3 1 5 0 109.929 108.385 1.544 0.034 0.650 C12 C13 #13 H132 3 1 5 0 110.212 108.385 1.827 0.047 0.650 C12 C13 #13 H133 3 1 5 0 109.506 108.385 1.121 0.018 0.650 H131 C13 #13 H132 5 1 5 0 109.910 108.836 1.074 0.013 0.516 H131 C13 #13 H133 5 1 5 0 108.799 108.836 -0.037 0.000 0.516 H132 C13 #13 H133 5 1 5 0 108.452 108.836 -0.384 0.002 0.516 C5 S15 #15 O16 3 17 7 0 106.271 103.431 2.840 0.262 1.513 C5 S15 #15 C17 3 17 1 0 96.741 92.852 3.889 0.461 1.430 O16 S15 #15 C17 7 17 1 0 107.507 107.104 0.403 0.005 1.408 S15 C17 #17 H171 17 1 5 0 108.354 107.944 0.410 0.002 0.634 S15 C17 #17 H172 17 1 5 0 109.909 107.944 1.965 0.053 0.634 S15 C17 #17 H173 17 1 5 0 110.296 107.944 2.352 0.076 0.634 H171 C17 #17 H172 5 1 5 0 108.823 108.836 -0.013 0.000 0.516 H171 C17 #17 H173 5 1 5 0 108.967 108.836 0.131 0.000 0.516 H172 C17 #17 H173 5 1 5 0 110.443 108.836 1.607 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 7.9885 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 15 3 0 88.865 -8.461 0.017 -0.105 0.300 C5 S1 #1 C2 3 15 1 0 88.865 -8.461 -0.010 0.065 0.300 S1 C2 #2 N3 15 1 10 0 104.648 -5.854 0.017 -0.122 0.500 N3 C2 #2 S1 10 1 15 0 104.648 -5.854 0.025 -0.111 0.300 S1 C2 #2 C6 15 1 37 0 110.993 0.034 0.017 0.001 0.500 C6 C2 #2 S1 37 1 15 0 110.993 0.034 0.033 0.001 0.300 S1 C2 #2 H2 15 1 5 0 109.196 -0.413 0.017 -0.004 0.255 H2 C2 #2 S1 5 1 15 0 109.196 -0.413 0.003 0.000 0.018 N3 C2 #2 C6 10 1 37 0 113.486 3.063 0.025 0.058 0.300 C6 C2 #2 N3 37 1 10 0 113.486 3.063 0.033 0.076 0.300 N3 C2 #2 H2 10 1 5 0 107.808 0.162 0.025 0.003 0.261 H2 C2 #2 N3 5 1 10 0 107.808 0.162 0.003 0.000 0.043 C6 C2 #2 H2 37 1 5 0 110.468 0.977 0.033 0.023 0.287 H2 C2 #2 C6 5 1 37 0 110.468 0.977 0.003 0.001 0.074 C2 N3 #3 N4 1 10 9 0 117.011 0.006 0.025 0.000 0.300 N4 N3 #3 C2 9 10 1 0 117.011 0.006 0.036 0.000 0.300 C2 N3 #3 C12 1 10 3 0 121.138 1.538 0.025 -0.002 -0.021 C12 N3 #3 C2 3 10 1 0 121.138 1.538 0.016 0.020 0.340 N4 N3 #3 C12 9 10 3 0 121.698 5.255 0.036 0.144 0.300 C12 N3 #3 N4 3 10 9 0 121.698 5.255 0.016 0.062 0.300 N3 N4 #4 C5 10 9 3 0 109.910 0.362 0.036 0.010 0.300 C5 N4 #4 N3 3 9 10 0 109.910 0.362 0.006 0.002 0.300 S1 C5 #5 N4 15 3 9 0 118.521 -1.158 -0.010 0.015 0.500 N4 C5 #5 S1 9 3 15 0 118.521 -1.158 0.006 -0.005 0.300 S1 C5 #5 S15 15 3 17 0 116.553 5.946 -0.010 -0.076 0.500 S15 C5 #5 S1 17 3 15 0 116.553 5.946 -0.017 -0.129 0.500 N4 C5 #5 S15 9 3 17 0 124.867 6.965 0.006 0.031 0.300 S15 C5 #5 N4 17 3 9 0 124.867 6.965 -0.017 -0.151 0.500 C2 C6 #6 C7 1 37 37 0 119.575 -0.844 0.033 -0.034 0.485 C7 C6 #6 C2 37 37 1 0 119.575 -0.844 0.031 -0.021 0.311 C2 C6 #6 C11 1 37 37 0 122.086 1.667 0.033 0.067 0.485 C11 C6 #6 C2 37 37 1 0 122.086 1.667 0.033 0.043 0.311 C7 C6 #6 C11 37 37 37 0 118.331 -1.646 0.031 0.053 -0.411 C11 C6 #6 C7 37 37 37 0 118.331 -1.646 0.033 0.056 -0.411 C6 C7 #7 C8 37 37 37 0 120.780 0.803 0.031 -0.026 -0.411 C8 C7 #7 C6 37 37 37 0 120.780 0.803 0.022 -0.018 -0.411 C6 C7 #7 H7 37 37 5 0 120.498 -0.073 0.031 -0.001 0.250 H7 C7 #7 C6 5 37 37 0 120.498 -0.073 0.004 0.000 0.279 C8 C7 #7 H7 37 37 5 0 118.721 -1.850 0.022 -0.026 0.250 H7 C7 #7 C8 5 37 37 0 118.721 -1.850 0.004 -0.006 0.279 C7 C8 #8 C9 37 37 37 0 120.100 0.123 0.022 -0.003 -0.411 C9 C8 #8 C7 37 37 37 0 120.100 0.123 0.019 -0.002 -0.411 C7 C8 #8 H8 37 37 5 0 119.958 -0.613 0.022 -0.009 0.250 H8 C8 #8 C7 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279 C9 C8 #8 H8 37 37 5 0 119.942 -0.629 0.019 -0.007 0.250 H8 C8 #8 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279 C8 C9 #9 C10 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C10 C9 #9 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C8 C9 #9 H9 37 37 5 0 120.025 -0.546 0.019 -0.006 0.250 H9 C9 #9 C8 5 37 37 0 120.025 -0.546 0.003 -0.001 0.279 C10 C9 #9 H9 37 37 5 0 120.038 -0.533 0.019 -0.006 0.250 H9 C9 #9 C10 5 37 37 0 120.038 -0.533 0.003 -0.001 0.279 C9 C10 #10 C11 37 37 37 0 120.096 0.119 0.019 -0.002 -0.411 C11 C10 #10 C9 37 37 37 0 120.096 0.119 0.022 -0.003 -0.411 C9 C10 #10 H10 37 37 5 0 119.934 -0.637 0.019 -0.007 0.250 H10 C10 #10 C9 5 37 37 0 119.934 -0.637 0.003 -0.001 0.279 C11 C10 #10 H10 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250 H10 C10 #10 C11 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C6 C11 #11 C10 37 37 37 0 120.755 0.778 0.033 -0.026 -0.411 C10 C11 #11 C6 37 37 37 0 120.755 0.778 0.022 -0.018 -0.411 C6 C11 #11 H11 37 37 5 0 120.678 0.107 0.033 0.002 0.250 H11 C11 #11 C6 5 37 37 0 120.678 0.107 0.004 0.000 0.279 C10 C11 #11 H11 37 37 5 0 118.567 -2.004 0.022 -0.028 0.250 H11 C11 #11 C10 5 37 37 0 118.567 -2.004 0.004 -0.005 0.279 N3 C12 #12 C13 10 3 1 0 115.573 2.838 0.016 0.081 0.732 C13 C12 #12 N3 1 3 10 0 115.573 2.838 0.016 0.025 0.223 N3 C12 #12 O14 10 3 7 0 123.127 -4.025 0.016 -0.055 0.353 O14 C12 #12 N3 7 3 10 0 123.127 -4.025 0.009 -0.067 0.771 C13 C12 #12 O14 1 3 7 0 121.289 -3.121 0.016 -0.019 0.154 O14 C12 #12 C13 7 3 1 0 121.289 -3.121 0.009 -0.057 0.856 C12 C13 #13 H131 3 1 5 0 109.929 1.544 0.016 0.010 0.157 H131 C13 #13 C12 5 1 3 0 109.929 1.544 0.000 0.000 0.115 C12 C13 #13 H132 3 1 5 0 110.212 1.827 0.016 0.011 0.157 H132 C13 #13 C12 5 1 3 0 110.212 1.827 0.001 0.000 0.115 C12 C13 #13 H133 3 1 5 0 109.506 1.121 0.016 0.007 0.157 H133 C13 #13 C12 5 1 3 0 109.506 1.121 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 109.910 1.074 0.000 0.000 0.115 H132 C13 #13 H131 5 1 5 0 109.910 1.074 0.001 0.000 0.115 H131 C13 #13 H133 5 1 5 0 108.799 -0.037 0.000 0.000 0.115 H133 C13 #13 H131 5 1 5 0 108.799 -0.037 0.001 0.000 0.115 H132 C13 #13 H133 5 1 5 0 108.452 -0.384 0.001 0.000 0.115 H133 C13 #13 H132 5 1 5 0 108.452 -0.384 0.001 0.000 0.115 C5 S15 #15 O16 3 17 7 0 106.271 2.840 -0.017 -0.037 0.300 O16 S15 #15 C5 7 17 3 0 106.271 2.840 0.002 0.005 0.300 C5 S15 #15 C17 3 17 1 0 96.741 3.889 -0.017 -0.051 0.300 C17 S15 #15 C5 1 17 3 0 96.741 3.889 -0.007 -0.022 0.300 O16 S15 #15 C17 7 17 1 0 107.507 0.403 0.002 0.001 0.300 C17 S15 #15 O16 1 17 7 0 107.507 0.403 -0.007 -0.002 0.300 S15 C17 #17 H171 17 1 5 0 108.354 0.410 -0.007 -0.003 0.350 H171 C17 #17 S15 5 1 17 0 108.354 0.410 0.000 0.000 0.050 S15 C17 #17 H172 17 1 5 0 109.909 1.965 -0.007 -0.013 0.350 H172 C17 #17 S15 5 1 17 0 109.909 1.965 0.000 0.000 0.050 S15 C17 #17 H173 17 1 5 0 110.296 2.352 -0.007 -0.015 0.350 H173 C17 #17 S15 5 1 17 0 110.296 2.352 0.000 0.000 0.050 H171 C17 #17 H172 5 1 5 0 108.823 -0.013 0.000 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.823 -0.013 0.000 0.000 0.115 H171 C17 #17 H173 5 1 5 0 108.967 0.131 0.000 0.000 0.115 H173 C17 #17 H171 5 1 5 0 108.967 0.131 0.000 0.000 0.115 H172 C17 #17 H173 5 1 5 0 110.443 1.607 0.000 0.000 0.115 H173 C17 #17 H172 5 1 5 0 110.443 1.607 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4449 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N3 N4 C12 #12 1 10 9 3 -3.782 0.005 0.015 C2 N3 C12 N4 #4 1 10 3 9 3.937 0.005 0.015 N4 N3 C12 C2 #2 9 10 3 1 -3.961 0.005 0.015 S1 C5 N4 S15 #15 15 3 9 17 2.392 0.016 0.130 S1 C5 S15 N4 #4 15 3 17 9 -2.349 0.016 0.130 N4 C5 S15 S1 #1 9 3 17 15 2.561 0.019 0.130 C2 C6 C7 C11 #11 1 37 37 37 -0.885 0.001 0.040 C2 C6 C11 C7 #7 1 37 37 37 0.909 0.001 0.040 C7 C6 C11 C2 #2 37 37 37 1 -0.875 0.001 0.040 C6 C7 C8 H7 #19 37 37 37 5 -0.338 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.337 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 -0.331 0.000 0.015 C7 C8 C9 H8 #20 37 37 37 5 -0.075 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.075 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 -0.075 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #22 37 37 37 5 0.089 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 -0.089 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 0.089 0.000 0.015 C6 C11 C10 H11 #23 37 37 37 5 -0.109 0.000 0.015 C6 C11 H11 C10 #10 37 37 5 37 0.109 0.000 0.015 C10 C11 H11 C6 #6 37 37 5 37 -0.107 0.000 0.015 N3 C12 C13 O14 #14 10 3 1 7 -0.993 0.003 0.129 N3 C12 O14 C13 #13 10 3 7 1 1.069 0.003 0.129 C13 C12 O14 N3 #3 1 3 7 10 -1.048 0.003 0.129 C5 S15 O16 C17 #17 3 17 7 1 68.474 0.000 0.000 C5 S15 C17 O16 #16 3 17 1 7 -64.055 0.000 0.000 O16 S15 C17 C5 #5 7 17 1 3 69.450 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0770 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 N4 15 1 10 9 5 -10.093 0.000 0.000 0.000 0.000 S1 C2 #2 N3 #3 C12 15 1 10 3 0 165.487 0.138 0.000 0.000 1.000 S1 C2 #2 C6 #6 C7 15 1 37 37 0 -106.187 0.175 0.000 0.000 0.200 S1 C2 #2 C6 #6 C11 15 1 37 37 0 72.768 0.022 0.000 0.000 0.200 S1 C5 #5 N4 #4 N3 15 3 9 10 0 2.579 0.032 0.000 16.000 0.000 S1 C5 #5 S15 #15 O16 15 3 17 7 0 -53.223 0.913 0.000 1.423 0.000 S1 C5 #5 S15 #15 C17 15 3 17 1 0 -163.714 0.112 0.000 1.423 0.000 C2 S1 #1 C5 #5 N4 1 15 3 9 5 -7.275 0.023 0.000 1.423 0.000 C2 S1 #1 C5 #5 S15 1 15 3 17 0 175.399 0.009 0.000 1.423 0.000 C2 N3 #3 N4 #4 C5 1 10 9 3 5 5.479 0.055 0.000 6.000 0.000 C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.716 0.004 0.831 6.061 0.522 C2 N3 #3 C12 #12 O14 1 10 3 7 0 -2.469 -0.479 -0.491 6.218 0.000 C2 C6 #6 C7 #7 C8 1 37 37 37 0 179.323 0.001 0.000 7.000 0.000 C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.069 0.002 0.000 7.000 0.000 C2 C6 #6 C11 #11 C10 1 37 37 37 0 -179.233 0.001 0.000 7.000 0.000 C2 C6 #6 C11 #11 H11 1 37 37 5 0 0.640 0.001 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 10 1 15 3 5 8.835 0.318 0.000 0.000 0.336 N3 C2 #2 C6 #6 C7 10 1 37 37 0 136.292 0.166 0.000 0.000 0.200 N3 C2 #2 C6 #6 C11 10 1 37 37 0 -44.753 0.030 0.000 0.000 0.200 N3 N4 #4 C5 #5 S15 10 9 3 17 0 179.664 0.001 0.000 16.000 0.000 N3 C12 #12 C13 #13 H131 10 3 1 5 0 65.478 0.546 -0.687 1.244 0.136 N3 C12 #12 C13 #13 H132 10 3 1 5 0 -55.820 0.317 -0.687 1.244 0.136 N3 C12 #12 C13 #13 H133 10 3 1 5 0 -175.045 0.010 -0.687 1.244 0.136 N4 N3 #3 C2 #2 C6 9 10 1 37 0 111.060 0.284 0.000 0.000 0.300 N4 N3 #3 C2 #2 H2 9 10 1 5 0 -126.254 0.292 0.000 0.000 0.300 N4 N3 #3 C12 #12 C13 9 10 3 1 0 -5.912 0.064 0.000 6.000 0.000 N4 N3 #3 C12 #12 O14 9 10 3 7 0 172.902 0.092 0.000 6.000 0.000 N4 C5 #5 S15 #15 O16 9 3 17 7 0 129.640 0.844 0.000 1.423 0.000 N4 C5 #5 S15 #15 C17 9 3 17 1 0 19.149 0.153 0.000 1.423 0.000 C5 S1 #1 C2 #2 C6 3 15 1 37 0 -113.951 0.390 0.000 0.000 0.400 C5 S1 #1 C2 #2 H2 3 15 1 5 0 124.031 0.396 0.000 0.000 0.400 C5 N4 #4 N3 #3 C12 3 9 10 3 0 -170.074 0.178 0.000 6.000 0.000 C5 S15 #15 C17 #17 H171 3 17 1 5 0 174.982 0.006 0.000 0.000 0.350 C5 S15 #15 C17 #17 H172 3 17 1 5 0 -66.221 0.009 0.000 0.000 0.350 C5 S15 #15 C17 #17 H173 3 17 1 5 0 55.786 0.004 0.000 0.000 0.350 C6 C2 #2 N3 #3 C12 37 1 10 3 0 -73.360 0.117 0.000 0.000 1.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.209 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.705 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.082 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 H10 37 37 37 5 0 179.979 0.000 0.000 7.000 0.000 C7 C6 #6 C2 #2 H2 37 37 1 5 0 15.087 0.305 0.000 -0.420 0.391 C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.265 0.000 0.000 7.000 0.000 C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.608 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.018 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.328 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.824 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.794 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.895 0.000 0.000 7.000 0.000 C11 C6 #6 C2 #2 H2 37 37 1 5 0 -165.958 0.026 0.000 -0.420 0.391 C11 C6 #6 C7 #7 H7 37 37 37 5 0 179.937 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.946 0.000 0.000 7.000 0.000 C12 N3 #3 C2 #2 H2 3 10 1 5 0 49.326 -1.060 -2.334 1.517 -0.065 O14 C12 #12 C13 #13 H131 7 3 1 5 0 -113.361 -0.688 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H132 7 3 1 5 0 125.342 -0.495 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H133 7 3 1 5 0 6.117 0.941 0.659 -1.407 0.308 O16 S15 #15 C17 #17 H171 7 17 1 5 0 65.524 0.004 0.000 0.000 0.212 O16 S15 #15 C17 #17 H172 7 17 1 5 0 -175.679 0.003 0.000 0.000 0.212 O16 S15 #15 C17 #17 H173 7 17 1 5 0 -53.672 0.006 0.000 0.000 0.212 H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.095 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.156 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.104 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2676 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.290 20.970 50.413 -29.443 19.232 3.088 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 N4 #4 3.457 0.066 0.417 -0.351 5.217 4.015 0.066 C6 #6 C5 #5 3.531 0.064 0.415 -0.351 -6.857 4.095 0.067 C7 #7 S1 #1 3.709 0.109 0.794 -0.686 3.688 4.286 0.134 C7 #7 N3 #3 3.670 -0.024 0.236 -0.260 2.994 4.055 0.068 C8 #8 S1 #1 4.874 -0.090 0.025 -0.115 3.753 4.286 0.134 C8 #8 C2 #2 3.819 -0.053 0.151 -0.203 -6.504 4.075 0.067 C9 #9 C2 #2 4.332 -0.059 0.030 -0.089 -7.656 4.075 0.067 C9 #9 C6 #6 2.814 3.704 5.478 -1.773 1.872 4.193 0.068 C10 #10 S1 #1 4.651 -0.110 0.046 -0.156 3.931 4.286 0.134 C10 #10 C2 #2 3.841 -0.055 0.140 -0.196 -6.467 4.075 0.067 C10 #10 N3 #3 4.356 -0.058 0.027 -0.085 3.370 4.055 0.068 C10 #10 C7 #7 2.788 4.055 5.936 -1.881 1.975 4.193 0.068 C11 #11 S1 #1 3.410 0.870 2.048 -1.178 4.005 4.286 0.134 C11 #11 N3 #3 3.010 1.208 2.142 -0.934 3.639 4.055 0.068 C11 #11 N4 #4 3.630 -0.022 0.233 -0.256 6.930 4.015 0.066 C11 #11 C5 #5 3.747 -0.035 0.204 -0.239 -9.013 4.095 0.067 C11 #11 C8 #8 2.788 4.058 5.939 -1.882 1.975 4.193 0.068 C12 #12 S1 #1 3.938 -0.103 0.289 -0.393 -13.182 4.198 0.129 C12 #12 C5 #5 3.495 0.025 0.343 -0.318 27.464 3.984 0.068 C12 #12 C6 #6 3.184 0.627 1.311 -0.684 -6.287 4.095 0.067 C12 #12 C7 #7 4.104 -0.067 0.065 -0.132 -6.823 4.095 0.067 C12 #12 C11 #11 3.677 -0.014 0.256 -0.270 -7.605 4.095 0.067 C13 #13 S1 #1 4.988 -0.068 0.013 -0.080 -1.492 4.180 0.128 C13 #13 C2 #2 3.821 -0.066 0.099 -0.165 2.643 3.938 0.068 C13 #13 N4 #4 2.771 1.885 3.078 -1.194 -2.757 3.867 0.069 C13 #13 C5 #5 4.054 -0.066 0.050 -0.117 3.391 3.961 0.068 C13 #13 C6 #6 4.522 -0.050 0.017 -0.067 -0.636 4.075 0.067 C13 #13 C11 #11 4.708 -0.041 0.010 -0.051 -0.639 4.075 0.067 O14 #14 S1 #1 4.536 -0.080 0.025 -0.105 15.311 4.040 0.113 O14 #14 C2 #2 2.822 0.982 1.817 -0.835 -33.301 3.747 0.067 O14 #14 N4 #4 3.550 -0.070 0.104 -0.173 20.188 3.655 0.072 O14 #14 C6 #6 3.248 0.179 0.590 -0.411 8.237 3.916 0.061 O14 #14 C7 #7 3.758 -0.057 0.103 -0.159 7.457 3.916 0.061 O14 #14 C11 #11 3.959 -0.060 0.053 -0.113 7.082 3.916 0.061 S15 #15 C2 #2 4.238 -0.126 0.089 -0.215 8.236 4.111 0.131 S15 #15 N3 #3 3.932 -0.125 0.222 -0.347 -3.925 4.092 0.133 S15 #15 C11 #11 5.143 -0.064 0.010 -0.074 -2.019 4.225 0.135 O16 #16 S1 #1 3.278 0.520 1.395 -0.875 13.884 4.040 0.113 O16 #16 N4 #4 3.726 -0.070 0.056 -0.126 16.885 3.655 0.072 C17 #17 S1 #1 4.325 -0.122 0.082 -0.205 -4.086 4.180 0.128 C17 #17 N3 #3 4.240 -0.058 0.025 -0.083 -4.465 3.914 0.070 C17 #17 N4 #4 2.876 1.204 2.146 -0.942 -8.433 3.867 0.069 H2 #18 N4 #4 3.163 -0.012 0.106 -0.118 0.000 3.489 0.031 H2 #18 C5 #5 3.273 -0.008 0.101 -0.108 0.000 3.633 0.027 H2 #18 C7 #7 2.620 1.003 1.538 -0.535 0.000 3.793 0.025 H2 #18 C8 #8 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #18 C11 #11 3.445 -0.010 0.082 -0.092 0.000 3.793 0.025 H2 #18 C12 #12 2.682 0.524 0.915 -0.391 0.000 3.633 0.027 H2 #18 O14 #14 2.660 0.169 0.451 -0.282 0.000 3.280 0.036 H7 #19 S1 #1 3.884 -0.044 0.052 -0.096 -4.698 3.929 0.044 H7 #19 C2 #2 2.734 0.367 0.700 -0.333 9.038 3.599 0.028 H7 #19 C9 #9 3.393 -0.003 0.098 -0.101 -1.627 3.793 0.025 H7 #19 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #19 C11 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H7 #19 H2 #18 2.378 0.126 0.309 -0.183 0.000 2.970 0.022 H8 #20 C6 #6 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025 H8 #20 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #20 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H9 #21 C6 #6 3.901 -0.024 0.017 -0.041 -1.809 3.793 0.025 H9 #21 C7 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H9 #21 C11 #11 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H9 #21 H8 #20 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H10 #22 C6 #6 3.420 -0.007 0.090 -0.097 -1.545 3.793 0.025 H10 #22 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #22 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #22 H9 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H11 #23 S1 #1 3.357 0.059 0.306 -0.248 -5.423 3.929 0.044 H11 #23 C2 #2 2.791 0.274 0.566 -0.292 8.858 3.599 0.028 H11 #23 N3 #3 2.802 0.234 0.516 -0.282 -5.206 3.563 0.030 H11 #23 N4 #4 3.035 0.019 0.174 -0.154 -8.266 3.489 0.031 H11 #23 C5 #5 3.202 0.006 0.131 -0.125 10.523 3.633 0.027 H11 #23 C7 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H11 #23 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #23 C9 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #23 C12 #12 3.573 -0.027 0.034 -0.061 7.823 3.633 0.027 H11 #23 H10 #22 2.460 0.066 0.213 -0.147 2.233 2.970 0.022 H131 #24 N3 #3 2.773 0.275 0.577 -0.302 0.000 3.563 0.030 H131 #24 N4 #4 2.758 0.226 0.512 -0.286 0.000 3.489 0.031 H131 #24 O14 #14 3.061 -0.027 0.087 -0.114 0.000 3.280 0.036 H132 #25 N3 #3 2.709 0.385 0.736 -0.351 0.000 3.563 0.030 H132 #25 N4 #4 2.708 0.300 0.623 -0.322 0.000 3.489 0.031 H132 #25 O14 #14 3.127 -0.033 0.066 -0.099 0.000 3.280 0.036 H133 #26 N3 #3 3.360 -0.025 0.062 -0.087 0.000 3.563 0.030 H133 #26 O14 #14 2.515 0.418 0.823 -0.405 0.000 3.280 0.036 H171 #27 C5 #5 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027 H171 #27 O16 #16 2.944 -0.007 0.139 -0.146 0.000 3.280 0.036 H172 #28 N4 #4 2.730 0.266 0.572 -0.306 0.000 3.489 0.031 H172 #28 C5 #5 2.906 0.163 0.397 -0.234 0.000 3.633 0.027 H172 #28 O16 #16 3.600 -0.028 0.011 -0.039 0.000 3.280 0.036 H173 #29 S1 #1 4.376 -0.033 0.011 -0.044 0.000 3.929 0.044 H173 #29 N4 #4 2.804 0.171 0.429 -0.258 0.000 3.489 0.031 H173 #29 C5 #5 2.811 0.278 0.568 -0.290 0.000 3.633 0.027 H173 #29 O16 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DUXXAV : (1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH 9909908401 MOL halgren O E = 76.9300 G = 3.80E-07 MMFF94S New Structure Name/Conformational Index: DUXXAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5 H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5 H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5 H172 #29 5 H173 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC H172 #29 HC H173 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150 H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000 H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.92999 Bond Stretching 2.53239 Angle Bending 3.47844 Out-of-Plane Bending 0.01329 Stretch-Bend 0.26166 Bond Torsion Rotatable Bonds 4.45648 Ring Bonds 4.23068 Total Torsion 8.68717 Nonbonded vdW Repulsion 50.06637 vdW Attraction -30.72898 Net vdW 19.33739 Electrostatic 42.61966 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 ---------------------------------------------------------------------------------------- S1 #1 C2 #2 17 1 0 1.821 1.813 0.008 0.014 2.841 S1 #1 C5 #5 17 3 0 1.809 1.808 0.001 0.000 2.888 S1 #1 O18 #18 17 7 0 1.506 1.500 0.006 0.022 8.770 C2 #2 N3 #3 1 10 0 1.457 1.436 0.021 0.146 4.664 C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.363 4.957 C2 #2 H2 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 N3 #3 N4 #4 10 9 0 1.375 1.347 0.028 0.233 4.480 N3 #3 C12 #12 10 3 0 1.386 1.369 0.017 0.116 5.829 N4 #4 C5 #5 9 3 0 1.298 1.290 0.008 0.050 10.077 C5 #5 S15 #15 3 17 0 1.810 1.808 0.002 0.001 2.888 C6 #6 C7 #7 37 37 0 1.406 1.374 0.032 0.379 5.573 C6 #6 C11 #11 37 37 0 1.406 1.374 0.032 0.389 5.573 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.185 5.573 C7 #7 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #8 C9 #9 37 37 0 1.392 1.374 0.018 0.130 5.573 C8 #8 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573 C9 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.192 5.573 C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.072 4.190 C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950 C13 #13 H131 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #13 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #13 H133 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770 S15 #15 C17 #17 17 1 0 1.808 1.813 -0.005 0.005 2.841 C17 #17 H171 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H172 #29 1 5 0 1.092 1.093 -0.001 0.001 4.766 C17 #17 H173 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5324 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 17 3 0 87.986 92.852 -4.866 0.767 1.430 C2 S1 #1 O18 1 17 7 0 108.357 107.104 1.253 0.048 1.408 C5 S1 #1 O18 3 17 7 0 104.265 103.431 0.834 0.023 1.513 S1 C2 #2 N3 17 1 10 0 104.696 105.509 -0.813 0.019 1.269 S1 C2 #2 C6 17 1 37 0 110.096 110.049 0.047 0.000 1.065 S1 C2 #2 H2 17 1 5 0 108.762 107.944 0.818 0.009 0.634 N3 C2 #2 C6 10 1 37 0 114.048 110.423 3.625 0.311 1.107 N3 C2 #2 H2 10 1 5 0 108.513 107.646 0.867 0.012 0.740 C6 C2 #2 H2 37 1 5 0 110.473 109.491 0.982 0.013 0.627 C2 N3 #3 N4 1 10 9 0 118.184 117.005 1.179 0.034 1.132 C2 N3 #3 C12 1 10 3 0 120.351 119.600 0.751 0.010 0.821 N4 N3 #3 C12 9 10 3 0 121.453 116.443 5.010 0.623 1.174 N3 N4 #4 C5 10 9 3 0 110.242 109.548 0.694 0.014 1.365 S1 C5 #5 N4 17 3 9 0 116.609 117.902 -1.293 0.038 1.035 S1 C5 #5 S15 17 3 17 0 125.306 123.528 1.778 0.064 0.939 N4 C5 #5 S15 9 3 17 0 118.084 117.902 0.182 0.001 1.035 C2 C6 #6 C7 1 37 37 0 119.236 120.419 -1.183 0.025 0.803 C2 C6 #6 C11 1 37 37 0 122.350 120.419 1.931 0.065 0.803 C7 C6 #6 C11 37 37 37 0 118.382 119.977 -1.595 0.038 0.669 C6 C7 #7 C8 37 37 37 0 120.774 119.977 0.797 0.009 0.669 C6 C7 #7 H7 37 37 5 0 120.577 120.571 0.006 0.000 0.563 C8 C7 #7 H7 37 37 5 0 118.648 120.571 -1.923 0.046 0.563 C7 C8 #8 C9 37 37 37 0 120.081 119.977 0.104 0.000 0.669 C7 C8 #8 H8 37 37 5 0 119.991 120.571 -0.580 0.004 0.563 C9 C8 #8 H8 37 37 5 0 119.927 120.571 -0.644 0.005 0.563 C8 C9 #9 C10 37 37 37 0 119.944 119.977 -0.033 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.019 120.571 -0.552 0.004 0.563 C10 C9 #9 H9 37 37 5 0 120.037 120.571 -0.534 0.004 0.563 C9 C10 #10 C11 37 37 37 0 120.135 119.977 0.158 0.000 0.669 C9 C10 #10 H10 37 37 5 0 119.862 120.571 -0.709 0.006 0.563 C11 C10 #10 H10 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C6 C11 #11 C10 37 37 37 0 120.682 119.977 0.705 0.007 0.669 C6 C11 #11 H11 37 37 5 0 121.045 120.571 0.474 0.003 0.563 C10 C11 #11 H11 37 37 5 0 118.272 120.571 -2.299 0.066 0.563 N3 C12 #12 C13 10 3 1 0 115.728 112.735 2.993 0.189 0.984 N3 C12 #12 O14 10 3 7 0 122.921 127.152 -4.231 0.366 0.907 C13 C12 #12 O14 1 3 7 0 121.347 124.410 -3.063 0.197 0.938 C12 C13 #13 H131 3 1 5 0 110.127 108.385 1.742 0.043 0.650 C12 C13 #13 H132 3 1 5 0 110.007 108.385 1.622 0.037 0.650 C12 C13 #13 H133 3 1 5 0 109.504 108.385 1.119 0.018 0.650 H131 C13 #13 H132 5 1 5 0 109.934 108.836 1.098 0.014 0.516 H131 C13 #13 H133 5 1 5 0 108.531 108.836 -0.305 0.001 0.516 H132 C13 #13 H133 5 1 5 0 108.704 108.836 -0.132 0.000 0.516 C5 S15 #15 O16 3 17 7 0 105.116 103.431 1.685 0.093 1.513 C5 S15 #15 C17 3 17 1 0 94.526 92.852 1.674 0.087 1.430 O16 S15 #15 C17 7 17 1 0 107.469 107.104 0.365 0.004 1.408 S15 C17 #17 H171 17 1 5 0 108.297 107.944 0.353 0.002 0.634 S15 C17 #17 H172 17 1 5 0 110.424 107.944 2.480 0.084 0.634 S15 C17 #17 H173 17 1 5 0 109.748 107.944 1.804 0.045 0.634 H171 C17 #17 H172 5 1 5 0 108.912 108.836 0.076 0.000 0.516 H171 C17 #17 H173 5 1 5 0 109.122 108.836 0.286 0.001 0.516 H172 C17 #17 H173 5 1 5 0 110.295 108.836 1.459 0.024 0.516 TOTAL ANGLE STRAIN ENERGY = 3.4784 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 17 3 0 87.986 -4.866 0.008 -0.031 0.300 C5 S1 #1 C2 3 17 1 0 87.986 -4.866 0.001 -0.003 0.300 C2 S1 #1 O18 1 17 7 0 108.357 1.253 0.008 0.008 0.300 O18 S1 #1 C2 7 17 1 0 108.357 1.253 0.006 0.006 0.300 C5 S1 #1 O18 3 17 7 0 104.265 0.834 0.001 0.000 0.300 O18 S1 #1 C5 7 17 3 0 104.265 0.834 0.006 0.004 0.300 S1 C2 #2 N3 17 1 10 0 104.696 -0.813 0.008 -0.009 0.500 N3 C2 #2 S1 10 1 17 0 104.696 -0.813 0.021 -0.013 0.300 S1 C2 #2 C6 17 1 37 0 110.096 0.047 0.008 0.000 0.500 C6 C2 #2 S1 37 1 17 0 110.096 0.047 0.033 0.001 0.300 S1 C2 #2 H2 17 1 5 0 108.762 0.818 0.008 0.006 0.350 H2 C2 #2 S1 5 1 17 0 108.762 0.818 0.003 0.000 0.050 N3 C2 #2 C6 10 1 37 0 114.048 3.625 0.021 0.058 0.300 C6 C2 #2 N3 37 1 10 0 114.048 3.625 0.033 0.090 0.300 N3 C2 #2 H2 10 1 5 0 108.513 0.867 0.021 0.012 0.261 H2 C2 #2 N3 5 1 10 0 108.513 0.867 0.003 0.000 0.043 C6 C2 #2 H2 37 1 5 0 110.473 0.982 0.033 0.023 0.287 H2 C2 #2 C6 5 1 37 0 110.473 0.982 0.003 0.001 0.074 C2 N3 #3 N4 1 10 9 0 118.184 1.179 0.021 0.019 0.300 N4 N3 #3 C2 9 10 1 0 118.184 1.179 0.028 0.025 0.300 C2 N3 #3 C12 1 10 3 0 120.351 0.751 0.021 -0.001 -0.021 C12 N3 #3 C2 3 10 1 0 120.351 0.751 0.017 0.011 0.340 N4 N3 #3 C12 9 10 3 0 121.453 5.010 0.028 0.104 0.300 C12 N3 #3 N4 3 10 9 0 121.453 5.010 0.017 0.064 0.300 N3 N4 #4 C5 10 9 3 0 110.242 0.694 0.028 0.014 0.300 C5 N4 #4 N3 3 9 10 0 110.242 0.694 0.008 0.004 0.300 S1 C5 #5 N4 17 3 9 0 116.609 -1.293 0.001 -0.001 0.500 N4 C5 #5 S1 9 3 17 0 116.609 -1.293 0.008 -0.008 0.300 S1 C5 #5 S15 17 3 17 0 125.306 1.778 0.001 0.002 0.500 S15 C5 #5 S1 17 3 17 0 125.306 1.778 0.002 0.004 0.500 N4 C5 #5 S15 9 3 17 0 118.084 0.182 0.008 0.001 0.300 S15 C5 #5 N4 17 3 9 0 118.084 0.182 0.002 0.000 0.500 C2 C6 #6 C7 1 37 37 0 119.236 -1.183 0.033 -0.047 0.485 C7 C6 #6 C2 37 37 1 0 119.236 -1.183 0.032 -0.029 0.311 C2 C6 #6 C11 1 37 37 0 122.350 1.931 0.033 0.078 0.485 C11 C6 #6 C2 37 37 1 0 122.350 1.931 0.032 0.049 0.311 C7 C6 #6 C11 37 37 37 0 118.382 -1.595 0.032 0.052 -0.411 C11 C6 #6 C7 37 37 37 0 118.382 -1.595 0.032 0.053 -0.411 C6 C7 #7 C8 37 37 37 0 120.774 0.797 0.032 -0.026 -0.411 C8 C7 #7 C6 37 37 37 0 120.774 0.797 0.022 -0.018 -0.411 C6 C7 #7 H7 37 37 5 0 120.577 0.006 0.032 0.000 0.250 H7 C7 #7 C6 5 37 37 0 120.577 0.006 0.005 0.000 0.279 C8 C7 #7 H7 37 37 5 0 118.648 -1.923 0.022 -0.026 0.250 H7 C7 #7 C8 5 37 37 0 118.648 -1.923 0.005 -0.007 0.279 C7 C8 #8 C9 37 37 37 0 120.081 0.104 0.022 -0.002 -0.411 C9 C8 #8 C7 37 37 37 0 120.081 0.104 0.018 -0.002 -0.411 C7 C8 #8 H8 37 37 5 0 119.991 -0.580 0.022 -0.008 0.250 H8 C8 #8 C7 5 37 37 0 119.991 -0.580 0.003 -0.001 0.279 C9 C8 #8 H8 37 37 5 0 119.927 -0.644 0.018 -0.007 0.250 H8 C8 #8 C9 5 37 37 0 119.927 -0.644 0.003 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 119.944 -0.033 0.018 0.001 -0.411 C10 C9 #9 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411 C8 C9 #9 H9 37 37 5 0 120.019 -0.552 0.018 -0.006 0.250 H9 C9 #9 C8 5 37 37 0 120.019 -0.552 0.003 -0.001 0.279 C10 C9 #9 H9 37 37 5 0 120.037 -0.534 0.019 -0.006 0.250 H9 C9 #9 C10 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279 C9 C10 #10 C11 37 37 37 0 120.135 0.158 0.019 -0.003 -0.411 C11 C10 #10 C9 37 37 37 0 120.135 0.158 0.022 -0.004 -0.411 C9 C10 #10 H10 37 37 5 0 119.862 -0.709 0.019 -0.008 0.250 H10 C10 #10 C9 5 37 37 0 119.862 -0.709 0.003 -0.002 0.279 C11 C10 #10 H10 37 37 5 0 120.003 -0.568 0.022 -0.008 0.250 H10 C10 #10 C11 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279 C6 C11 #11 C10 37 37 37 0 120.682 0.705 0.032 -0.023 -0.411 C10 C11 #11 C6 37 37 37 0 120.682 0.705 0.022 -0.016 -0.411 C6 C11 #11 H11 37 37 5 0 121.045 0.474 0.032 0.010 0.250 H11 C11 #11 C6 5 37 37 0 121.045 0.474 0.004 0.001 0.279 C10 C11 #11 H11 37 37 5 0 118.272 -2.299 0.022 -0.032 0.250 H11 C11 #11 C10 5 37 37 0 118.272 -2.299 0.004 -0.007 0.279 N3 C12 #12 C13 10 3 1 0 115.728 2.993 0.017 0.093 0.732 C13 C12 #12 N3 1 3 10 0 115.728 2.993 0.016 0.026 0.223 N3 C12 #12 O14 10 3 7 0 122.921 -4.231 0.017 -0.064 0.353 O14 C12 #12 N3 7 3 10 0 122.921 -4.231 0.008 -0.069 0.771 C13 C12 #12 O14 1 3 7 0 121.347 -3.063 0.016 -0.019 0.154 O14 C12 #12 C13 7 3 1 0 121.347 -3.063 0.008 -0.056 0.856 C12 C13 #13 H131 3 1 5 0 110.127 1.742 0.016 0.011 0.157 H131 C13 #13 C12 5 1 3 0 110.127 1.742 0.001 0.000 0.115 C12 C13 #13 H132 3 1 5 0 110.007 1.622 0.016 0.010 0.157 H132 C13 #13 C12 5 1 3 0 110.007 1.622 0.000 0.000 0.115 C12 C13 #13 H133 3 1 5 0 109.504 1.119 0.016 0.007 0.157 H133 C13 #13 C12 5 1 3 0 109.504 1.119 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 109.934 1.098 0.001 0.000 0.115 H132 C13 #13 H131 5 1 5 0 109.934 1.098 0.000 0.000 0.115 H131 C13 #13 H133 5 1 5 0 108.531 -0.305 0.001 0.000 0.115 H133 C13 #13 H131 5 1 5 0 108.531 -0.305 0.001 0.000 0.115 H132 C13 #13 H133 5 1 5 0 108.704 -0.132 0.000 0.000 0.115 H133 C13 #13 H132 5 1 5 0 108.704 -0.132 0.001 0.000 0.115 C5 S15 #15 O16 3 17 7 0 105.116 1.685 0.002 0.002 0.300 O16 S15 #15 C5 7 17 3 0 105.116 1.685 0.002 0.003 0.300 C5 S15 #15 C17 3 17 1 0 94.526 1.674 0.002 0.002 0.300 C17 S15 #15 C5 1 17 3 0 94.526 1.674 -0.005 -0.006 0.300 O16 S15 #15 C17 7 17 1 0 107.469 0.365 0.002 0.001 0.300 C17 S15 #15 O16 1 17 7 0 107.469 0.365 -0.005 -0.001 0.300 S15 C17 #17 H171 17 1 5 0 108.297 0.353 -0.005 -0.002 0.350 H171 C17 #17 S15 5 1 17 0 108.297 0.353 0.000 0.000 0.050 S15 C17 #17 H172 17 1 5 0 110.424 2.480 -0.005 -0.011 0.350 H172 C17 #17 S15 5 1 17 0 110.424 2.480 -0.001 0.000 0.050 S15 C17 #17 H173 17 1 5 0 109.748 1.804 -0.005 -0.008 0.350 H173 C17 #17 S15 5 1 17 0 109.748 1.804 0.000 0.000 0.050 H171 C17 #17 H172 5 1 5 0 108.912 0.076 0.000 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.912 0.076 -0.001 0.000 0.115 H171 C17 #17 H173 5 1 5 0 109.122 0.286 0.000 0.000 0.115 H173 C17 #17 H171 5 1 5 0 109.122 0.286 0.000 0.000 0.115 H172 C17 #17 H173 5 1 5 0 110.295 1.459 -0.001 -0.001 0.115 H173 C17 #17 H172 5 1 5 0 110.295 1.459 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2617 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 S1 C5 O18 #18 1 17 3 7 66.843 0.000 0.000 C2 S1 O18 C5 #5 1 17 7 3 -75.496 0.000 0.000 C5 S1 O18 C2 #2 3 17 7 1 71.460 0.000 0.000 C2 N3 N4 C12 #12 1 10 9 3 -1.116 0.000 0.015 C2 N3 C12 N4 #4 1 10 3 9 1.140 0.000 0.015 N4 N3 C12 C2 #2 9 10 3 1 -1.153 0.000 0.015 S1 C5 N4 S15 #15 17 3 9 17 0.260 0.000 0.130 S1 C5 S15 N4 #4 17 3 17 9 -0.285 0.000 0.130 N4 C5 S15 S1 #1 9 3 17 17 0.264 0.000 0.130 C2 C6 C7 C11 #11 1 37 37 37 -1.740 0.003 0.040 C2 C6 C11 C7 #7 1 37 37 37 1.798 0.003 0.040 C7 C6 C11 C2 #2 37 37 37 1 -1.726 0.003 0.040 C6 C7 C8 H7 #24 37 37 37 5 -0.306 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.305 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 -0.300 0.000 0.015 C7 C8 C9 H8 #23 37 37 37 5 -0.135 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.135 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 -0.135 0.000 0.015 C8 C9 C10 H9 #22 37 37 37 5 -0.151 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.151 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 -0.151 0.000 0.015 C9 C10 C11 H10 #21 37 37 37 5 -0.110 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.110 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 -0.110 0.000 0.015 C6 C11 C10 H11 #20 37 37 37 5 0.306 0.000 0.015 C6 C11 H11 C10 #10 37 37 5 37 -0.307 0.000 0.015 C10 C11 H11 C6 #6 37 37 5 37 0.299 0.000 0.015 N3 C12 C13 O14 #14 10 3 1 7 -0.576 0.001 0.129 N3 C12 O14 C13 #13 10 3 7 1 0.618 0.001 0.129 C13 C12 O14 N3 #3 1 3 7 10 -0.608 0.001 0.129 C5 S15 O16 C17 #17 3 17 7 1 -70.032 0.000 0.000 C5 S15 C17 O16 #16 3 17 1 7 65.533 0.000 0.000 O16 S15 C17 C5 #5 7 17 1 3 -72.032 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0133 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 N4 17 1 10 9 5 -15.760 0.000 0.000 0.000 0.000 S1 C2 #2 N3 #3 C12 17 1 10 3 0 162.948 0.186 0.000 0.000 1.000 S1 C2 #2 C6 #6 C7 17 1 37 37 0 -97.418 0.138 0.000 0.000 0.200 S1 C2 #2 C6 #6 C11 17 1 37 37 0 80.522 0.052 0.000 0.000 0.200 S1 C5 #5 N4 #4 N3 17 3 9 10 0 2.257 0.025 0.000 16.000 0.000 S1 C5 #5 S15 #15 O16 17 3 17 7 0 -32.633 0.414 0.000 1.423 0.000 S1 C5 #5 S15 #15 C17 17 3 17 1 0 76.836 1.349 0.000 1.423 0.000 C2 S1 #1 C5 #5 N4 1 17 3 9 5 -9.607 0.040 0.000 1.423 0.000 C2 S1 #1 C5 #5 S15 1 17 3 17 0 170.712 0.037 0.000 1.423 0.000 C2 N3 #3 N4 #4 C5 1 10 9 3 5 9.429 0.161 0.000 6.000 0.000 C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.746 0.004 0.831 6.061 0.522 C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.940 -0.484 -0.491 6.218 0.000 C2 C6 #6 C7 #7 C8 1 37 37 37 0 178.411 0.005 0.000 7.000 0.000 C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.945 0.008 0.000 7.000 0.000 C2 C6 #6 C11 #11 C10 1 37 37 37 0 -178.325 0.006 0.000 7.000 0.000 C2 C6 #6 C11 #11 H11 1 37 37 5 0 2.032 0.009 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 10 1 17 3 5 12.743 0.000 0.000 0.000 0.000 N3 C2 #2 S1 #1 O18 10 1 17 7 0 -91.623 0.190 0.000 0.000 0.350 N3 C2 #2 C6 #6 C7 10 1 37 37 0 145.255 0.125 0.000 0.000 0.200 N3 C2 #2 C6 #6 C11 10 1 37 37 0 -36.805 0.065 0.000 0.000 0.200 N3 N4 #4 C5 #5 S15 10 9 3 17 0 -178.038 0.019 0.000 16.000 0.000 N3 C12 #12 C13 #13 H131 10 3 1 5 0 -58.475 0.381 -0.687 1.244 0.136 N3 C12 #12 C13 #13 H132 10 3 1 5 0 62.849 0.485 -0.687 1.244 0.136 N3 C12 #12 C13 #13 H133 10 3 1 5 0 -177.744 0.002 -0.687 1.244 0.136 N4 N3 #3 C2 #2 C6 9 10 1 37 0 104.638 0.254 0.000 0.000 0.300 N4 N3 #3 C2 #2 H2 9 10 1 5 0 -131.766 0.272 0.000 0.000 0.300 N4 N3 #3 C12 #12 C13 9 10 3 1 0 -2.590 0.012 0.000 6.000 0.000 N4 N3 #3 C12 #12 O14 9 10 3 7 0 176.724 0.020 0.000 6.000 0.000 N4 C5 #5 S1 #1 O18 9 3 17 7 0 98.828 1.389 0.000 1.423 0.000 N4 C5 #5 S15 #15 O16 9 3 17 7 0 147.690 0.407 0.000 1.423 0.000 N4 C5 #5 S15 #15 C17 9 3 17 1 0 -102.841 1.353 0.000 1.423 0.000 C5 S1 #1 C2 #2 C6 3 17 1 37 0 -110.251 0.328 0.000 0.000 0.350 C5 S1 #1 C2 #2 H2 3 17 1 5 0 128.576 0.333 0.000 0.000 0.350 C5 N4 #4 N3 #3 C12 3 9 10 3 0 -169.263 0.208 0.000 6.000 0.000 C5 S15 #15 C17 #17 H171 3 17 1 5 0 177.281 0.002 0.000 0.000 0.350 C5 S15 #15 C17 #17 H172 3 17 1 5 0 -63.548 0.003 0.000 0.000 0.350 C5 S15 #15 C17 #17 H173 3 17 1 5 0 58.250 0.001 0.000 0.000 0.350 C6 C2 #2 S1 #1 O18 37 1 17 7 0 145.383 0.217 0.000 0.000 0.350 C6 C2 #2 N3 #3 C12 37 1 10 3 0 -76.655 0.178 0.000 0.000 1.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.227 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.617 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 H10 37 37 37 5 0 -179.686 0.000 0.000 7.000 0.000 C7 C6 #6 C2 #2 H2 37 37 1 5 0 22.726 0.205 0.000 -0.420 0.391 C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.368 0.000 0.000 7.000 0.000 C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 179.862 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.389 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.857 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.839 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.808 0.000 0.000 7.000 0.000 C11 C6 #6 C2 #2 H2 37 37 1 5 0 -159.334 0.051 0.000 -0.420 0.391 C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.966 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.841 0.000 0.000 7.000 0.000 C12 N3 #3 C2 #2 H2 3 10 1 5 0 46.941 -1.161 -2.334 1.517 -0.065 O14 C12 #12 C13 #13 H131 7 3 1 5 0 122.199 -0.547 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H132 7 3 1 5 0 -116.477 -0.639 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H133 7 3 1 5 0 2.931 0.961 0.659 -1.407 0.308 S15 C5 #5 S1 #1 O18 17 3 17 7 0 -80.853 1.387 0.000 1.423 0.000 O16 S15 #15 C17 #17 H171 7 17 1 5 0 -75.312 0.032 0.000 0.000 0.212 O16 S15 #15 C17 #17 H172 7 17 1 5 0 43.859 0.036 0.000 0.000 0.212 O16 S15 #15 C17 #17 H173 7 17 1 5 0 165.657 0.029 0.000 0.000 0.212 O18 S1 #1 C2 #2 H2 7 17 1 5 0 24.210 0.138 0.000 0.000 0.212 H11 C11 #11 C10 #10 H10 5 37 37 5 0 -0.034 0.000 0.000 7.000 0.000 H10 C10 #10 C9 #9 H9 5 37 37 5 0 0.031 0.000 0.000 7.000 0.000 H9 C9 #9 C8 #8 H8 5 37 37 5 0 0.018 0.000 0.000 7.000 0.000 H8 C8 #8 C7 #7 H7 5 37 37 5 0 -0.035 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.6872 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.414 19.337 50.066 -30.729 42.620 4.456 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 N4 #4 3.416 0.101 0.480 -0.380 5.279 4.015 0.066 C6 #6 C5 #5 3.505 0.083 0.452 -0.368 -6.454 4.095 0.067 C7 #7 S1 #1 3.604 0.188 0.946 -0.758 -2.152 4.225 0.135 C7 #7 N3 #3 3.714 -0.037 0.204 -0.241 2.959 4.055 0.068 C8 #8 S1 #1 4.778 -0.093 0.027 -0.120 -2.172 4.225 0.135 C8 #8 C2 #2 3.816 -0.052 0.152 -0.204 -6.156 4.075 0.067 C9 #9 C2 #2 4.331 -0.059 0.030 -0.089 -7.243 4.075 0.067 C9 #9 C6 #6 2.813 3.716 5.493 -1.777 1.872 4.193 0.068 C10 #10 S1 #1 4.680 -0.102 0.036 -0.138 -2.217 4.225 0.135 C10 #10 C2 #2 3.842 -0.056 0.140 -0.195 -6.115 4.075 0.067 C10 #10 N3 #3 4.342 -0.059 0.028 -0.087 3.381 4.055 0.068 C10 #10 C7 #7 2.787 4.066 5.950 -1.884 1.975 4.193 0.068 C11 #11 S1 #1 3.473 0.480 1.443 -0.963 -2.232 4.225 0.135 C11 #11 N3 #3 2.977 1.389 2.393 -1.003 3.679 4.055 0.068 C11 #11 N4 #4 3.543 0.013 0.313 -0.300 7.097 4.015 0.066 C11 #11 C5 #5 3.716 -0.027 0.226 -0.252 -8.492 4.095 0.067 C11 #11 C8 #8 2.789 4.045 5.923 -1.878 1.974 4.193 0.068 C12 #12 S1 #1 3.928 -0.117 0.250 -0.367 7.500 4.130 0.132 C12 #12 C5 #5 3.493 0.026 0.345 -0.319 25.680 3.984 0.068 C12 #12 C6 #6 3.209 0.558 1.208 -0.651 -6.240 4.095 0.067 C12 #12 C7 #7 4.218 -0.065 0.046 -0.110 -6.640 4.095 0.067 C12 #12 C11 #11 3.633 0.004 0.296 -0.292 -7.695 4.095 0.067 C13 #13 S1 #1 4.990 -0.063 0.010 -0.073 0.846 4.111 0.131 C13 #13 C2 #2 3.815 -0.065 0.101 -0.167 2.504 3.938 0.068 C13 #13 N4 #4 2.765 1.938 3.151 -1.212 -2.764 3.867 0.069 C13 #13 C5 #5 4.046 -0.066 0.052 -0.118 3.175 3.961 0.068 C13 #13 C6 #6 4.541 -0.049 0.016 -0.065 -0.633 4.075 0.067 C13 #13 C11 #11 4.653 -0.044 0.012 -0.056 -0.646 4.075 0.067 O14 #14 S1 #1 4.510 -0.079 0.022 -0.101 -8.738 3.959 0.118 O14 #14 C2 #2 2.800 1.085 1.961 -0.877 -31.731 3.747 0.067 O14 #14 N4 #4 3.542 -0.069 0.107 -0.176 20.236 3.655 0.072 O14 #14 C6 #6 3.280 0.141 0.526 -0.385 8.156 3.916 0.061 O14 #14 C7 #7 3.915 -0.061 0.061 -0.122 7.161 3.916 0.061 O14 #14 C11 #11 3.917 -0.061 0.061 -0.121 7.157 3.916 0.061 S15 #15 C2 #2 4.312 -0.121 0.071 -0.192 7.658 4.111 0.131 S15 #15 N3 #3 3.902 -0.120 0.244 -0.364 -3.955 4.092 0.133 S15 #15 C6 #6 5.142 -0.064 0.010 -0.074 -1.932 4.225 0.135 S15 #15 C11 #11 5.081 -0.068 0.012 -0.080 -2.044 4.225 0.135 O16 #16 S1 #1 3.349 0.212 0.914 -0.702 -7.711 3.959 0.118 O16 #16 N4 #4 3.760 -0.069 0.050 -0.119 16.736 3.655 0.072 C17 #17 S1 #1 3.634 0.020 0.606 -0.586 2.754 4.111 0.131 C17 #17 N3 #3 4.527 -0.043 0.010 -0.054 -4.185 3.914 0.070 C17 #17 N4 #4 3.472 -0.014 0.266 -0.280 -7.007 3.867 0.069 O18 #18 N3 #3 3.354 -0.021 0.252 -0.273 10.906 3.717 0.070 O18 #18 N4 #4 3.409 -0.054 0.172 -0.226 18.431 3.655 0.072 O18 #18 C6 #6 3.921 -0.061 0.060 -0.121 4.500 3.916 0.061 O18 #18 S15 #15 3.746 -0.101 0.238 -0.339 -6.906 3.959 0.118 O18 #18 O16 #16 4.016 -0.049 0.012 -0.061 20.419 3.493 0.076 O18 #18 C17 #17 3.390 -0.024 0.232 -0.255 -9.339 3.747 0.067 H2 #19 N4 #4 3.202 -0.018 0.091 -0.109 0.000 3.489 0.031 H2 #19 C5 #5 3.337 -0.016 0.080 -0.095 0.000 3.633 0.027 H2 #19 C7 #7 2.634 0.946 1.464 -0.517 0.000 3.793 0.025 H2 #19 C8 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #19 C11 #11 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H2 #19 C12 #12 2.663 0.572 0.981 -0.409 0.000 3.633 0.027 H2 #19 O14 #14 2.617 0.225 0.538 -0.313 0.000 3.280 0.036 H2 #19 O18 #18 2.725 0.102 0.343 -0.241 0.000 3.280 0.036 H11 #20 S1 #1 3.507 -0.023 0.148 -0.171 2.948 3.841 0.047 H11 #20 C2 #2 2.802 0.258 0.542 -0.284 8.344 3.599 0.028 H11 #20 N3 #3 2.728 0.350 0.686 -0.336 -5.346 3.563 0.030 H11 #20 N4 #4 2.925 0.071 0.267 -0.196 -8.574 3.489 0.031 H11 #20 C5 #5 3.208 0.005 0.129 -0.124 9.816 3.633 0.027 H11 #20 C7 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H11 #20 C8 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #20 C9 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H11 #20 C12 #12 3.441 -0.024 0.055 -0.078 8.119 3.633 0.027 H10 #21 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H10 #21 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #21 H11 #20 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H9 #22 C6 #6 3.900 -0.024 0.017 -0.041 -1.809 3.793 0.025 H9 #22 C7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #22 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #22 H10 #21 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 H8 #23 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H8 #23 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #23 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #23 H9 #22 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H7 #24 S1 #1 3.730 -0.046 0.069 -0.115 2.774 3.841 0.047 H7 #24 C2 #2 2.730 0.376 0.713 -0.337 8.563 3.599 0.028 H7 #24 C9 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H7 #24 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #24 C11 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H7 #24 H2 #19 2.407 0.102 0.271 -0.169 0.000 2.970 0.022 H7 #24 H8 #23 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H131 #25 N3 #3 2.730 0.347 0.681 -0.334 0.000 3.563 0.030 H131 #25 N4 #4 2.716 0.287 0.603 -0.316 0.000 3.489 0.031 H131 #25 O14 #14 3.111 -0.032 0.071 -0.102 0.000 3.280 0.036 H132 #26 N3 #3 2.759 0.297 0.609 -0.312 0.000 3.563 0.030 H132 #26 N4 #4 2.740 0.250 0.549 -0.299 0.000 3.489 0.031 H132 #26 O14 #14 3.079 -0.029 0.080 -0.109 0.000 3.280 0.036 H133 #27 N3 #3 3.364 -0.025 0.061 -0.086 0.000 3.563 0.030 H133 #27 O14 #14 2.514 0.420 0.826 -0.406 0.000 3.280 0.036 H171 #28 C5 #5 3.652 -0.027 0.026 -0.053 0.000 3.633 0.027 H171 #28 O16 #16 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036 H172 #29 S1 #1 3.231 0.099 0.391 -0.291 0.000 3.841 0.047 H172 #29 C5 #5 2.845 0.231 0.499 -0.268 0.000 3.633 0.027 H172 #29 O16 #16 2.821 0.038 0.231 -0.193 0.000 3.280 0.036 H172 #29 O18 #18 2.698 0.127 0.384 -0.257 0.000 3.280 0.036 H173 #30 S1 #1 3.880 -0.047 0.042 -0.089 0.000 3.841 0.047 H173 #30 N4 #4 3.220 -0.020 0.085 -0.105 0.000 3.489 0.031 H173 #30 C5 #5 2.783 0.321 0.630 -0.309 0.000 3.633 0.027 H173 #30 O16 #16 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036 H173 #30 O18 #18 3.501 -0.032 0.016 -0.047 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FACMIF : EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, 9909908411 MOL halgren O E = 76.9578 G = 3.85E-07 MMFF94S New Structure Name/Conformational Index: FACMIF RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5 H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5 H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512 C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061 C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305 C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.150 H10 #27 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.95781 Bond Stretching 6.26048 Angle Bending 32.28036 Out-of-Plane Bending 0.05175 Stretch-Bend -7.26807 Bond Torsion Rotatable Bonds 2.22571 Ring Bonds -2.52319 Total Torsion -0.29747 Nonbonded vdW Repulsion 41.72759 vdW Attraction -25.09369 Net vdW 16.63390 Electrostatic 29.29687 RMS gradient = 2.56E-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 N1 #3 26 10 0 1.759 1.727 0.032 0.247 3.651 P1 #1 C5 #9 26 1 0 1.957 1.830 0.127 2.543 2.790 P1 #1 C8 #12 26 1 0 1.876 1.830 0.046 0.391 2.790 O1 #2 C1 #5 7 3 0 1.233 1.222 0.011 0.110 12.950 N1 #3 N2 #4 10 9 0 1.388 1.347 0.041 0.488 4.480 N1 #3 C1 #5 10 3 0 1.396 1.369 0.027 0.298 5.829 N2 #4 C3 #7 9 3 0 1.305 1.290 0.015 0.156 10.077 C1 #5 C2 #6 3 1 0 1.510 1.492 0.018 0.093 4.190 C2 #6 H21 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H23 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 C4 #8 3 1 0 1.498 1.492 0.006 0.011 4.190 C3 #7 C5 #9 3 1 0 1.525 1.492 0.033 0.308 4.190 C4 #8 H41 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #8 H42 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #8 H43 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 C6 #10 1 1 0 1.548 1.508 0.040 0.461 4.258 C5 #9 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 C7 #11 1 1 0 1.539 1.508 0.031 0.276 4.258 C6 #10 C10 #14 1 2 0 1.514 1.482 0.032 0.315 4.539 C6 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #11 C8 #12 1 1 0 1.530 1.508 0.022 0.147 4.258 C7 #11 H71 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #11 H72 #24 1 5 0 1.099 1.093 0.006 0.012 4.766 C8 #12 C9 #13 1 2 0 1.512 1.482 0.030 0.283 4.539 C8 #12 H8 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766 C9 #13 C10 #14 2 2 0 1.346 1.333 0.013 0.112 9.505 C9 #13 H9 #26 2 5 0 1.082 1.083 -0.001 0.001 5.170 C10 #14 H10 #27 2 5 0 1.080 1.083 -0.003 0.003 5.170 TOTAL BOND STRAIN ENERGY = 6.2605 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 C5 10 26 1 0 88.378 102.175 -13.797 5.101 1.115 N1 P1 #1 C8 10 26 1 0 104.227 102.175 2.052 0.101 1.115 C5 P1 #1 C8 1 26 1 0 89.184 98.054 -8.870 1.987 1.085 P1 N1 #3 N2 26 10 9 0 117.014 123.206 -6.192 0.743 0.847 P1 N1 #3 C1 26 10 3 0 121.640 117.912 3.728 0.252 0.848 N2 N1 #3 C1 9 10 3 0 121.340 116.443 4.897 0.596 1.174 N1 N2 #4 C3 10 9 3 0 112.405 109.548 2.857 0.239 1.365 O1 C1 #5 N1 7 3 10 0 125.006 127.152 -2.146 0.093 0.907 O1 C1 #5 C2 7 3 1 0 120.375 124.410 -4.035 0.344 0.938 N1 C1 #5 C2 10 3 1 0 114.612 112.735 1.877 0.075 0.984 C1 C2 #6 H21 3 1 5 0 110.028 108.385 1.643 0.038 0.650 C1 C2 #6 H22 3 1 5 0 109.505 108.385 1.120 0.018 0.650 C1 C2 #6 H23 3 1 5 0 110.216 108.385 1.831 0.047 0.650 H21 C2 #6 H22 5 1 5 0 108.623 108.836 -0.213 0.001 0.516 H21 C2 #6 H23 5 1 5 0 110.007 108.836 1.171 0.015 0.516 H22 C2 #6 H23 5 1 5 0 108.424 108.836 -0.412 0.002 0.516 N2 C3 #7 C4 9 3 1 0 120.957 119.788 1.169 0.029 0.978 N2 C3 #7 C5 9 3 1 0 119.863 119.788 0.075 0.000 0.978 C4 C3 #7 C5 1 3 1 0 119.157 118.016 1.141 0.033 1.151 C3 C4 #8 H41 3 1 5 0 109.389 108.385 1.004 0.014 0.650 C3 C4 #8 H42 3 1 5 0 110.497 108.385 2.112 0.063 0.650 C3 C4 #8 H43 3 1 5 0 109.412 108.385 1.027 0.015 0.650 H41 C4 #8 H42 5 1 5 0 109.138 108.836 0.302 0.001 0.516 H41 C4 #8 H43 5 1 5 0 109.224 108.836 0.388 0.002 0.516 H42 C4 #8 H43 5 1 5 0 109.161 108.836 0.325 0.001 0.516 P1 C5 #9 C3 26 1 3 0 101.513 116.555 -15.042 4.067 0.742 P1 C5 #9 C6 26 1 1 0 102.904 109.879 -6.975 0.932 0.833 P1 C5 #9 H5 26 1 5 0 110.533 111.172 -0.639 0.004 0.466 C3 C5 #9 C6 3 1 1 0 113.818 107.517 6.301 0.646 0.777 C3 C5 #9 H5 3 1 5 0 111.779 108.385 3.394 0.160 0.650 C6 C5 #9 H5 1 1 5 0 114.992 110.549 4.443 0.267 0.636 C5 C6 #10 C7 1 1 1 0 106.519 109.608 -3.089 0.182 0.851 C5 C6 #10 C10 1 1 2 0 108.292 109.445 -1.153 0.022 0.736 C5 C6 #10 H6 1 1 5 0 114.841 110.549 4.292 0.249 0.636 C7 C6 #10 C10 1 1 2 0 98.873 109.445 -10.572 1.936 0.736 C7 C6 #10 H6 1 1 5 0 113.088 110.549 2.539 0.088 0.636 C10 C6 #10 H6 2 1 5 0 113.838 110.292 3.546 0.170 0.632 C6 C7 #11 C8 1 1 1 0 97.775 109.608 -11.833 2.828 0.851 C6 C7 #11 H71 1 1 5 0 113.888 110.549 3.339 0.152 0.636 C6 C7 #11 H72 1 1 5 0 111.731 110.549 1.182 0.019 0.636 C8 C7 #11 H71 1 1 5 0 114.335 110.549 3.786 0.195 0.636 C8 C7 #11 H72 1 1 5 0 111.678 110.549 1.129 0.018 0.636 H71 C7 #11 H72 5 1 5 0 107.367 108.836 -1.469 0.025 0.516 P1 C8 #12 C7 26 1 1 0 105.821 109.879 -4.058 0.309 0.833 P1 C8 #12 C9 26 1 2 0 99.085 99.065 0.020 0.000 1.029 P1 C8 #12 H8 26 1 5 0 118.146 111.172 6.974 0.473 0.466 C7 C8 #12 C9 1 1 2 0 99.152 109.445 -10.293 1.832 0.736 C7 C8 #12 H8 1 1 5 0 115.991 110.549 5.442 0.397 0.636 C9 C8 #12 H8 2 1 5 0 115.768 110.292 5.476 0.400 0.632 C8 C9 #13 C10 1 2 2 0 109.894 122.141 -12.247 2.399 0.672 C8 C9 #13 H9 1 2 5 0 124.276 120.108 4.168 0.165 0.446 C10 C9 #13 H9 2 2 5 0 125.820 121.004 4.816 0.263 0.535 C6 C10 #14 C9 1 2 2 0 107.239 122.141 -14.902 3.612 0.672 C6 C10 #14 H10 1 2 5 0 126.087 120.108 5.979 0.335 0.446 C9 C10 #14 H10 2 2 5 0 126.380 121.004 5.376 0.326 0.535 TOTAL ANGLE STRAIN ENERGY = 32.2804 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 C5 10 26 1 0 88.378 -13.797 0.032 -0.329 0.300 C5 P1 #1 N1 1 26 10 0 88.378 -13.797 0.127 -1.322 0.300 N1 P1 #1 C8 10 26 1 0 104.227 2.052 0.032 0.049 0.300 C8 P1 #1 N1 1 26 10 0 104.227 2.052 0.046 0.071 0.300 C5 P1 #1 C8 1 26 1 0 89.184 -8.870 0.127 -0.850 0.300 C8 P1 #1 C5 1 26 1 0 89.184 -8.870 0.046 -0.309 0.300 P1 N1 #3 N2 26 10 9 0 117.014 -6.192 0.032 -0.246 0.500 N2 N1 #3 P1 9 10 26 0 117.014 -6.192 0.041 -0.189 0.300 P1 N1 #3 C1 26 10 3 0 121.640 3.728 0.032 0.148 0.500 C1 N1 #3 P1 3 10 26 0 121.640 3.728 0.027 0.077 0.300 N2 N1 #3 C1 9 10 3 0 121.340 4.897 0.041 0.150 0.300 C1 N1 #3 N2 3 10 9 0 121.340 4.897 0.027 0.101 0.300 N1 N2 #4 C3 10 9 3 0 112.405 2.857 0.041 0.087 0.300 C3 N2 #4 N1 3 9 10 0 112.405 2.857 0.015 0.032 0.300 O1 C1 #5 N1 7 3 10 0 125.006 -2.146 0.011 -0.046 0.771 N1 C1 #5 O1 10 3 7 0 125.006 -2.146 0.027 -0.052 0.353 O1 C1 #5 C2 7 3 1 0 120.375 -4.035 0.011 -0.095 0.856 C2 C1 #5 O1 1 3 7 0 120.375 -4.035 0.018 -0.028 0.154 N1 C1 #5 C2 10 3 1 0 114.612 1.877 0.027 0.095 0.732 C2 C1 #5 N1 1 3 10 0 114.612 1.877 0.018 0.019 0.223 C1 C2 #6 H21 3 1 5 0 110.028 1.643 0.018 0.012 0.157 H21 C2 #6 C1 5 1 3 0 110.028 1.643 0.001 0.000 0.115 C1 C2 #6 H22 3 1 5 0 109.505 1.120 0.018 0.008 0.157 H22 C2 #6 C1 5 1 3 0 109.505 1.120 0.001 0.000 0.115 C1 C2 #6 H23 3 1 5 0 110.216 1.831 0.018 0.013 0.157 H23 C2 #6 C1 5 1 3 0 110.216 1.831 0.001 0.000 0.115 H21 C2 #6 H22 5 1 5 0 108.623 -0.213 0.001 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.623 -0.213 0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 110.007 1.171 0.001 0.000 0.115 H23 C2 #6 H21 5 1 5 0 110.007 1.171 0.001 0.000 0.115 H22 C2 #6 H23 5 1 5 0 108.424 -0.412 0.001 0.000 0.115 H23 C2 #6 H22 5 1 5 0 108.424 -0.412 0.001 0.000 0.115 N2 C3 #7 C4 9 3 1 0 120.957 1.169 0.015 0.013 0.300 C4 C3 #7 N2 1 3 9 0 120.957 1.169 0.006 0.005 0.300 N2 C3 #7 C5 9 3 1 0 119.863 0.075 0.015 0.001 0.300 C5 C3 #7 N2 1 3 9 0 119.863 0.075 0.033 0.002 0.300 C4 C3 #7 C5 1 3 1 0 119.157 1.141 0.006 0.006 0.358 C5 C3 #7 C4 1 3 1 0 119.157 1.141 0.033 0.034 0.358 C3 C4 #8 H41 3 1 5 0 109.389 1.004 0.006 0.002 0.157 H41 C4 #8 C3 5 1 3 0 109.389 1.004 0.000 0.000 0.115 C3 C4 #8 H42 3 1 5 0 110.497 2.112 0.006 0.005 0.157 H42 C4 #8 C3 5 1 3 0 110.497 2.112 0.000 0.000 0.115 C3 C4 #8 H43 3 1 5 0 109.412 1.027 0.006 0.002 0.157 H43 C4 #8 C3 5 1 3 0 109.412 1.027 0.000 0.000 0.115 H41 C4 #8 H42 5 1 5 0 109.138 0.302 0.000 0.000 0.115 H42 C4 #8 H41 5 1 5 0 109.138 0.302 0.000 0.000 0.115 H41 C4 #8 H43 5 1 5 0 109.224 0.388 0.000 0.000 0.115 H43 C4 #8 H41 5 1 5 0 109.224 0.388 0.000 0.000 0.115 H42 C4 #8 H43 5 1 5 0 109.161 0.325 0.000 0.000 0.115 H43 C4 #8 H42 5 1 5 0 109.161 0.325 0.000 0.000 0.115 P1 C5 #9 C3 26 1 3 0 101.513 -15.042 0.127 -2.402 0.500 C3 C5 #9 P1 3 1 26 0 101.513 -15.042 0.033 -0.374 0.300 P1 C5 #9 C6 26 1 1 0 102.904 -6.975 0.127 -1.114 0.500 C6 C5 #9 P1 1 1 26 0 102.904 -6.975 0.040 -0.212 0.300 P1 C5 #9 H5 26 1 5 0 110.533 -0.639 0.127 -0.071 0.350 H5 C5 #9 P1 5 1 26 0 110.533 -0.639 0.000 0.000 0.050 C3 C5 #9 C6 3 1 1 0 113.818 6.301 0.033 0.048 0.092 C6 C5 #9 C3 1 1 3 0 113.818 6.301 0.040 0.135 0.211 C3 C5 #9 H5 3 1 5 0 111.779 3.394 0.033 0.044 0.157 H5 C5 #9 C3 5 1 3 0 111.779 3.394 0.000 0.000 0.115 C6 C5 #9 H5 1 1 5 0 114.992 4.443 0.040 0.102 0.227 H5 C5 #9 C6 5 1 1 0 114.992 4.443 0.000 0.000 0.070 C5 C6 #10 C7 1 1 1 0 106.519 -3.089 0.040 -0.065 0.206 C7 C6 #10 C5 1 1 1 0 106.519 -3.089 0.031 -0.049 0.206 C5 C6 #10 C10 1 1 2 0 108.292 -1.153 0.040 -0.016 0.136 C10 C6 #10 C5 2 1 1 0 108.292 -1.153 0.032 -0.018 0.197 C5 C6 #10 H6 1 1 5 0 114.841 4.292 0.040 0.099 0.227 H6 C6 #10 C5 5 1 1 0 114.841 4.292 -0.001 -0.001 0.070 C7 C6 #10 C10 1 1 2 0 98.873 -10.572 0.031 -0.112 0.136 C10 C6 #10 C7 2 1 1 0 98.873 -10.572 0.032 -0.168 0.197 C7 C6 #10 H6 1 1 5 0 113.088 2.539 0.031 0.045 0.227 H6 C6 #10 C7 5 1 1 0 113.088 2.539 -0.001 0.000 0.070 C10 C6 #10 H6 2 1 5 0 113.838 3.546 0.032 0.067 0.234 H6 C6 #10 C10 5 1 2 0 113.838 3.546 -0.001 -0.001 0.088 C6 C7 #11 C8 1 1 1 0 97.775 -11.833 0.031 -0.189 0.206 C8 C7 #11 C6 1 1 1 0 97.775 -11.833 0.022 -0.137 0.206 C6 C7 #11 H71 1 1 5 0 113.888 3.339 0.031 0.059 0.227 H71 C7 #11 C6 5 1 1 0 113.888 3.339 0.001 0.001 0.070 C6 C7 #11 H72 1 1 5 0 111.731 1.182 0.031 0.021 0.227 H72 C7 #11 C6 5 1 1 0 111.731 1.182 0.006 0.001 0.070 C8 C7 #11 H71 1 1 5 0 114.335 3.786 0.022 0.048 0.227 H71 C7 #11 C8 5 1 1 0 114.335 3.786 0.001 0.001 0.070 C8 C7 #11 H72 1 1 5 0 111.678 1.129 0.022 0.014 0.227 H72 C7 #11 C8 5 1 1 0 111.678 1.129 0.006 0.001 0.070 H71 C7 #11 H72 5 1 5 0 107.367 -1.469 0.001 -0.001 0.115 H72 C7 #11 H71 5 1 5 0 107.367 -1.469 0.006 -0.003 0.115 P1 C8 #12 C7 26 1 1 0 105.821 -4.058 0.046 -0.236 0.500 C7 C8 #12 P1 1 1 26 0 105.821 -4.058 0.022 -0.068 0.300 P1 C8 #12 C9 26 1 2 0 99.085 0.020 0.046 0.001 0.500 C9 C8 #12 P1 2 1 26 0 99.085 0.020 0.030 0.000 0.300 P1 C8 #12 H8 26 1 5 0 118.146 6.974 0.046 0.283 0.350 H8 C8 #12 P1 5 1 26 0 118.146 6.974 -0.003 -0.003 0.050 C7 C8 #12 C9 1 1 2 0 99.152 -10.293 0.022 -0.079 0.136 C9 C8 #12 C7 2 1 1 0 99.152 -10.293 0.030 -0.154 0.197 C7 C8 #12 H8 1 1 5 0 115.991 5.442 0.022 0.069 0.227 H8 C8 #12 C7 5 1 1 0 115.991 5.442 -0.003 -0.003 0.070 C9 C8 #12 H8 2 1 5 0 115.768 5.476 0.030 0.098 0.234 H8 C8 #12 C9 5 1 2 0 115.768 5.476 -0.003 -0.004 0.088 C8 C9 #13 C10 1 2 2 0 109.894 -12.247 0.030 -0.189 0.203 C10 C9 #13 C8 2 2 1 0 109.894 -12.247 0.013 -0.083 0.207 C8 C9 #13 H9 1 2 5 0 124.276 4.168 0.030 0.068 0.215 H9 C9 #13 C8 5 2 1 0 124.276 4.168 -0.001 -0.002 0.128 C10 C9 #13 H9 2 2 5 0 125.820 4.816 0.013 0.032 0.207 H9 C9 #13 C10 5 2 2 0 125.820 4.816 -0.001 -0.003 0.157 C6 C10 #14 C9 1 2 2 0 107.239 -14.902 0.032 -0.244 0.203 C9 C10 #14 C6 2 2 1 0 107.239 -14.902 0.013 -0.100 0.207 C6 C10 #14 H10 1 2 5 0 126.087 5.979 0.032 0.104 0.215 H10 C10 #14 C6 5 2 1 0 126.087 5.979 -0.003 -0.006 0.128 C9 C10 #14 H10 2 2 5 0 126.380 5.376 0.013 0.036 0.207 H10 C10 #14 C9 5 2 2 0 126.380 5.376 -0.003 -0.006 0.157 TOTAL STRETCH-BEND STRAIN ENERGY = -7.2681 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 P1 C5 C8 #12 10 26 1 1 75.719 0.000 0.000 N1 P1 C8 C5 #9 10 26 1 1 -87.950 0.000 0.000 C5 P1 C8 N1 #3 1 26 1 10 75.652 0.000 0.000 P1 N1 N2 C1 #5 26 10 9 3 -0.686 0.000 0.015 P1 N1 C1 N2 #4 26 10 3 9 0.718 0.000 0.015 N2 N1 C1 P1 #1 9 10 3 26 -0.716 0.000 0.015 O1 C1 N1 C2 #6 7 3 10 1 -0.892 0.002 0.129 O1 C1 C2 N1 #3 7 3 1 10 0.847 0.002 0.129 N1 C1 C2 O1 #2 10 3 1 7 -0.804 0.002 0.129 N2 C3 C4 C5 #9 9 3 1 1 1.523 0.007 0.130 N2 C3 C5 C4 #8 9 3 1 1 -1.506 0.006 0.130 C4 C3 C5 N2 #4 1 3 1 9 1.496 0.006 0.130 C8 C9 C10 H9 #26 1 2 2 5 0.893 0.000 0.013 C8 C9 H9 C10 #14 1 2 5 2 -1.016 0.000 0.013 C10 C9 H9 C8 #12 2 2 5 1 1.036 0.000 0.013 C6 C10 C9 H10 #27 1 2 2 5 4.789 0.007 0.013 C6 C10 H10 C9 #13 1 2 5 2 -5.662 0.009 0.013 C9 C10 H10 C6 #10 2 2 5 1 5.683 0.009 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0518 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 N2 #4 C3 26 10 9 3 0 5.216 0.050 0.000 6.000 0.000 P1 N1 #3 C1 #5 O1 26 10 3 7 0 -2.888 0.015 0.000 6.000 0.000 P1 N1 #3 C1 #5 C2 26 10 3 1 0 178.093 0.007 0.000 6.000 0.000 P1 C5 #9 C3 #7 N2 26 1 3 9 5 -7.321 0.000 0.000 0.000 0.000 P1 C5 #9 C3 #7 C4 26 1 3 1 0 174.404 0.012 0.000 0.000 0.550 P1 C5 #9 C6 #10 C7 26 1 1 1 5 40.831 0.181 0.200 -0.800 1.500 P1 C5 #9 C6 #10 C10 26 1 1 2 0 -64.684 0.004 0.000 0.000 0.300 P1 C5 #9 C6 #10 H6 26 1 1 5 0 166.848 0.034 0.000 0.000 0.300 P1 C8 #12 C7 #11 C6 26 1 1 1 5 56.168 -0.381 0.200 -0.800 1.500 P1 C8 #12 C7 #11 H71 26 1 1 5 0 -64.517 0.004 0.000 0.000 0.300 P1 C8 #12 C7 #11 H72 26 1 1 5 0 173.323 0.009 0.000 0.000 0.300 P1 C8 #12 C9 #13 C10 26 1 2 2 0 -80.720 -0.173 0.000 0.000 -0.650 P1 C8 #12 C9 #13 H9 26 1 2 5 0 100.361 0.000 0.000 0.000 0.000 O1 C1 #5 N1 #3 N2 7 3 10 9 0 176.271 0.025 0.000 6.000 0.000 O1 C1 #5 C2 #6 H21 7 3 1 5 0 -115.907 -0.648 0.659 -1.407 0.308 O1 C1 #5 C2 #6 H22 7 3 1 5 0 3.414 0.959 0.659 -1.407 0.308 O1 C1 #5 C2 #6 H23 7 3 1 5 0 122.606 -0.540 0.659 -1.407 0.308 N1 P1 #1 C5 #9 C3 10 26 1 3 5 7.660 0.361 0.000 0.000 0.376 N1 P1 #1 C5 #9 C6 10 26 1 1 0 -110.339 0.422 0.000 0.000 0.450 N1 P1 #1 C5 #9 H5 10 26 1 5 0 126.386 0.438 0.000 0.000 0.450 N1 P1 #1 C8 #12 C7 10 26 1 1 0 58.497 0.001 0.000 0.000 0.450 N1 P1 #1 C8 #12 C9 10 26 1 2 0 160.779 0.105 0.000 0.000 0.450 N1 P1 #1 C8 #12 H8 10 26 1 5 0 -73.429 0.053 0.000 0.000 0.450 N1 N2 #4 C3 #7 C4 10 9 3 1 0 -179.521 0.001 0.000 16.000 0.000 N1 N2 #4 C3 #7 C5 10 9 3 1 5 2.236 0.018 0.000 12.000 0.000 N1 C1 #5 C2 #6 H21 10 3 1 5 0 63.161 0.493 -0.687 1.244 0.136 N1 C1 #5 C2 #6 H22 10 3 1 5 0 -177.517 0.003 -0.687 1.244 0.136 N1 C1 #5 C2 #6 H23 10 3 1 5 0 -58.325 0.377 -0.687 1.244 0.136 N2 N1 #3 P1 #1 C5 9 10 26 1 5 -7.952 0.000 0.000 0.000 0.000 N2 N1 #3 P1 #1 C8 9 10 26 1 0 -96.699 0.000 0.000 0.000 0.000 N2 N1 #3 C1 #5 C2 9 10 3 1 0 -2.748 0.014 0.000 6.000 0.000 N2 C3 #7 C4 #8 H41 9 3 1 5 0 -111.509 0.632 0.000 0.400 0.300 N2 C3 #7 C4 #8 H42 9 3 1 5 0 8.663 0.294 0.000 0.400 0.300 N2 C3 #7 C4 #8 H43 9 3 1 5 0 128.878 0.526 0.000 0.400 0.300 N2 C3 #7 C5 #9 C6 9 3 1 1 0 102.497 0.623 0.000 0.400 0.300 N2 C3 #7 C5 #9 H5 9 3 1 5 0 -125.150 0.562 0.000 0.400 0.300 C1 N1 #3 P1 #1 C5 3 10 26 1 0 171.242 0.000 0.000 0.000 0.000 C1 N1 #3 P1 #1 C8 3 10 26 1 0 82.495 0.000 0.000 0.000 0.000 C1 N1 #3 N2 #4 C3 3 10 9 3 0 -173.981 0.066 0.000 6.000 0.000 C3 C5 #9 P1 #1 C8 3 1 26 1 0 111.918 0.430 0.000 0.000 0.450 C3 C5 #9 C6 #10 C7 3 1 1 1 0 -68.131 -0.083 0.066 -0.156 0.143 C3 C5 #9 C6 #10 C10 3 1 1 2 0 -173.646 0.008 0.000 0.000 0.300 C3 C5 #9 C6 #10 H6 3 1 1 5 0 57.885 -0.154 -0.256 0.058 0.000 C4 C3 #7 C5 #9 C6 1 3 1 1 0 -75.778 0.318 0.103 0.177 0.545 C4 C3 #7 C5 #9 H5 1 3 1 5 0 56.575 0.007 -0.073 0.085 0.531 C5 P1 #1 C8 #12 C7 1 26 1 1 5 -29.622 0.192 0.000 0.000 0.376 C5 P1 #1 C8 #12 C9 1 26 1 2 0 72.660 0.048 0.000 0.000 0.450 C5 P1 #1 C8 #12 H8 1 26 1 5 0 -161.548 0.097 0.000 0.000 0.450 C5 C3 #7 C4 #8 H41 1 3 1 5 0 66.747 0.037 -0.073 0.085 0.531 C5 C3 #7 C4 #8 H42 1 3 1 5 0 -173.081 0.018 -0.073 0.085 0.531 C5 C3 #7 C4 #8 H43 1 3 1 5 0 -52.866 0.014 -0.073 0.085 0.531 C5 C6 #10 C7 #11 C8 1 1 1 1 5 -63.107 -0.323 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H71 1 1 1 5 0 57.912 0.038 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H72 1 1 1 5 0 179.779 0.000 0.639 -0.630 0.264 C5 C6 #10 C10 #14 C9 1 1 2 2 0 76.308 -0.155 -0.494 0.274 -0.630 C5 C6 #10 C10 #14 H10 1 1 2 5 0 -97.763 0.282 0.075 0.000 0.358 C6 C5 #9 P1 #1 C8 1 1 26 1 5 -6.081 0.367 0.000 0.000 0.376 C6 C7 #11 C8 #12 C9 1 1 1 2 5 -46.065 -0.055 0.200 -0.800 1.500 C6 C7 #11 C8 #12 H8 1 1 1 5 0 -170.706 0.003 0.639 -0.630 0.264 C6 C10 #14 C9 #13 C8 1 2 2 1 5 4.773 0.083 0.000 12.000 0.000 C6 C10 #14 C9 #13 H9 1 2 2 5 0 -176.328 0.049 0.000 12.000 0.000 C7 C6 #10 C5 #9 H5 1 1 1 5 0 161.083 0.011 0.639 -0.630 0.264 C7 C6 #10 C10 #14 C9 1 1 2 2 5 -34.467 -0.250 0.000 0.000 -0.650 C7 C6 #10 C10 #14 H10 1 1 2 5 0 151.462 0.170 0.075 0.000 0.358 C7 C8 #12 C9 #13 C10 1 1 2 2 5 27.063 -0.375 0.000 0.000 -0.650 C7 C8 #12 C9 #13 H9 1 1 2 5 0 -151.856 0.166 0.075 0.000 0.358 C8 P1 #1 C5 #9 H5 1 26 1 5 0 -129.356 0.424 0.000 0.000 0.450 C8 C7 #11 C6 #10 C10 1 1 1 2 5 49.081 -0.172 0.200 -0.800 1.500 C8 C7 #11 C6 #10 H6 1 1 1 5 0 169.825 0.004 0.639 -0.630 0.264 C8 C9 #13 C10 #14 H10 1 2 2 5 0 178.821 0.005 0.000 12.000 0.000 C9 C8 #12 C7 #11 H71 2 1 1 5 0 -166.750 -0.001 0.321 -0.411 0.144 C9 C8 #12 C7 #11 H72 2 1 1 5 0 71.090 -0.144 0.321 -0.411 0.144 C9 C10 #14 C6 #10 H6 2 2 1 5 0 -154.658 -0.254 0.501 -0.410 -0.535 C10 C6 #10 C5 #9 H5 2 1 1 5 0 55.568 -0.026 0.321 -0.411 0.144 C10 C6 #10 C7 #11 H71 2 1 1 5 0 170.100 0.000 0.321 -0.411 0.144 C10 C6 #10 C7 #11 H72 2 1 1 5 0 -68.033 -0.127 0.321 -0.411 0.144 C10 C9 #13 C8 #12 H8 2 2 1 5 0 151.860 -0.303 0.501 -0.410 -0.535 H5 C5 #9 C6 #10 H6 5 1 1 5 0 -72.900 -1.048 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H71 5 1 1 5 0 -69.156 -1.000 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H72 5 1 1 5 0 52.711 -0.638 0.284 -1.386 0.314 H6 C6 #10 C10 #14 H10 5 1 2 5 0 31.271 -0.449 -0.523 -0.228 0.208 H71 C7 #11 C8 #12 H8 5 1 1 5 0 68.609 -0.992 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H8 5 1 1 5 0 -53.551 -0.662 0.284 -1.386 0.314 H8 C8 #12 C9 #13 H9 5 1 2 5 0 -27.059 -0.422 -0.523 -0.228 0.208 H9 C9 #13 C10 #14 H10 5 2 2 5 0 -2.280 0.019 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.2975 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 48.156 16.634 41.728 -25.094 29.297 2.226 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 P1 #1 3.066 2.129 3.640 -1.511 10.561 4.189 0.100 N2 #4 O1 #2 3.577 -0.071 0.094 -0.165 20.039 3.655 0.072 C2 #6 P1 #1 4.114 -0.108 0.215 -0.324 -0.846 4.310 0.119 C2 #6 N2 #4 2.754 2.025 3.267 -1.242 -2.774 3.867 0.069 C3 #7 C1 #5 3.544 0.000 0.290 -0.291 12.934 3.984 0.068 C3 #7 C2 #6 4.053 -0.066 0.050 -0.117 1.619 3.961 0.068 C4 #8 P1 #1 4.169 -0.114 0.182 -0.297 -0.835 4.310 0.119 C4 #8 N1 #3 3.657 -0.053 0.164 -0.218 -0.410 3.914 0.070 C5 #9 C1 #5 3.971 -0.068 0.066 -0.133 8.031 3.961 0.068 C6 #10 N1 #3 3.506 -0.011 0.276 -0.287 -0.968 3.914 0.070 C6 #10 N2 #4 3.438 0.000 0.298 -0.298 -5.052 3.867 0.069 C6 #10 C4 #8 3.332 0.121 0.523 -0.402 0.621 3.938 0.068 C7 #11 N1 #3 3.143 0.389 0.969 -0.580 0.000 3.914 0.070 C7 #11 N2 #4 3.377 0.035 0.369 -0.335 0.000 3.867 0.069 C7 #11 C1 #5 4.043 -0.066 0.052 -0.118 0.000 3.961 0.068 C7 #11 C3 #7 3.059 0.703 1.427 -0.723 0.000 3.961 0.068 C7 #11 C4 #8 4.053 -0.065 0.047 -0.112 0.000 3.938 0.068 C8 #12 O1 #2 3.672 -0.066 0.086 -0.152 -15.517 3.747 0.067 C8 #12 N2 #4 3.672 -0.061 0.133 -0.194 -10.453 3.867 0.069 C8 #12 C1 #5 3.588 -0.025 0.233 -0.258 11.885 3.961 0.068 C8 #12 C3 #7 3.583 -0.024 0.237 -0.260 6.860 3.961 0.068 C9 #13 N1 #3 4.054 -0.068 0.068 -0.136 1.749 4.055 0.068 C9 #13 C3 #7 4.267 -0.063 0.039 -0.102 -7.272 4.095 0.067 C9 #13 C5 #9 2.945 1.641 2.726 -1.086 -5.461 4.075 0.067 C10 #14 P1 #1 3.068 4.739 7.369 -2.630 5.335 4.403 0.128 C10 #14 N1 #3 4.381 -0.057 0.025 -0.082 2.160 4.055 0.068 C10 #14 C3 #7 3.869 -0.057 0.137 -0.194 -6.008 4.095 0.067 C10 #14 C4 #8 4.703 -0.042 0.010 -0.052 -1.228 4.075 0.067 H21 #15 P1 #1 4.439 -0.032 0.013 -0.046 0.000 4.087 0.039 H21 #15 O1 #2 3.071 -0.028 0.083 -0.111 0.000 3.280 0.036 H21 #15 N1 #3 2.751 0.309 0.627 -0.318 0.000 3.563 0.030 H21 #15 N2 #4 2.724 0.275 0.586 -0.311 0.000 3.489 0.031 H22 #16 O1 #2 2.500 0.454 0.875 -0.421 0.000 3.280 0.036 H22 #16 N1 #3 3.365 -0.025 0.061 -0.086 0.000 3.563 0.030 H23 #17 P1 #1 4.397 -0.033 0.015 -0.048 0.000 4.087 0.039 H23 #17 O1 #2 3.109 -0.031 0.071 -0.103 0.000 3.280 0.036 H23 #17 N1 #3 2.719 0.366 0.708 -0.342 0.000 3.563 0.030 H23 #17 N2 #4 2.696 0.321 0.653 -0.332 0.000 3.489 0.031 H41 #18 N2 #4 3.094 0.002 0.138 -0.136 0.000 3.489 0.031 H41 #18 C5 #9 2.921 0.129 0.346 -0.218 0.000 3.599 0.028 H41 #18 C6 #10 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H41 #18 C7 #11 3.812 -0.025 0.013 -0.039 0.000 3.599 0.028 H42 #19 N2 #4 2.559 0.644 1.108 -0.463 0.000 3.489 0.031 H42 #19 C5 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H43 #20 P1 #1 4.508 -0.030 0.011 -0.041 0.000 4.087 0.039 H43 #20 N2 #4 3.190 -0.016 0.096 -0.112 0.000 3.489 0.031 H43 #20 C5 #9 2.822 0.232 0.505 -0.272 0.000 3.599 0.028 H43 #20 C6 #10 3.693 -0.027 0.020 -0.047 0.000 3.599 0.028 H5 #21 N1 #3 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H5 #21 N2 #4 3.208 -0.019 0.089 -0.108 0.000 3.489 0.031 H5 #21 C4 #8 2.891 0.156 0.388 -0.233 0.000 3.599 0.028 H5 #21 C7 #11 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H5 #21 C8 #12 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H5 #21 C9 #13 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H5 #21 C10 #14 2.759 0.560 0.945 -0.385 0.000 3.793 0.025 H5 #21 H43 #20 2.672 -0.005 0.081 -0.086 0.000 2.970 0.022 H6 #22 P1 #1 3.779 -0.026 0.105 -0.131 0.000 4.087 0.039 H6 #22 C3 #7 2.888 0.182 0.426 -0.244 0.000 3.633 0.027 H6 #22 C4 #8 3.137 0.016 0.153 -0.137 0.000 3.599 0.028 H6 #22 C8 #12 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H6 #22 C9 #13 3.242 0.032 0.168 -0.136 0.000 3.793 0.025 H6 #22 H41 #18 2.595 0.011 0.114 -0.104 0.000 2.970 0.022 H6 #22 H5 #21 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H71 #23 P1 #1 2.986 0.848 1.443 -0.596 0.000 4.087 0.039 H71 #23 N1 #3 2.743 0.324 0.648 -0.324 0.000 3.563 0.030 H71 #23 N2 #4 2.768 0.213 0.492 -0.280 0.000 3.489 0.031 H71 #23 C1 #5 3.520 -0.026 0.041 -0.067 0.000 3.633 0.027 H71 #23 C3 #7 2.732 0.412 0.759 -0.347 0.000 3.633 0.027 H71 #23 C4 #8 3.673 -0.028 0.022 -0.049 0.000 3.599 0.028 H71 #23 C5 #9 2.738 0.362 0.692 -0.330 0.000 3.599 0.028 H71 #23 C9 #13 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H71 #23 C10 #14 3.331 0.008 0.123 -0.114 0.000 3.793 0.025 H71 #23 H6 #22 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H72 #24 P1 #1 3.736 -0.020 0.121 -0.141 0.000 4.087 0.039 H72 #24 C5 #9 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H72 #24 C9 #13 2.650 0.887 1.385 -0.498 0.000 3.793 0.025 H72 #24 C10 #14 2.624 0.984 1.513 -0.529 0.000 3.793 0.025 H72 #24 H6 #22 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H8 #25 O1 #2 3.379 -0.035 0.025 -0.060 0.000 3.280 0.036 H8 #25 N1 #3 3.296 -0.020 0.079 -0.099 0.000 3.563 0.030 H8 #25 C1 #5 3.598 -0.027 0.031 -0.058 0.000 3.633 0.027 H8 #25 C5 #9 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028 H8 #25 C6 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H8 #25 C10 #14 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H8 #25 H71 #23 2.699 -0.009 0.071 -0.080 0.000 2.970 0.022 H8 #25 H72 #24 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H9 #26 P1 #1 3.267 0.236 0.571 -0.335 -2.611 4.087 0.039 H9 #26 C6 #10 3.359 -0.021 0.067 -0.088 1.514 3.599 0.028 H9 #26 C7 #11 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H9 #26 H8 #25 2.633 0.002 0.096 -0.094 0.000 2.970 0.022 H10 #27 P1 #1 3.975 -0.038 0.056 -0.094 -2.868 4.087 0.039 H10 #27 C5 #9 3.197 0.001 0.122 -0.122 2.622 3.599 0.028 H10 #27 C7 #11 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H10 #27 C8 #12 3.392 -0.023 0.059 -0.083 3.311 3.599 0.028 H10 #27 H5 #21 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022 H10 #27 H6 #22 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H10 #27 H9 #26 2.620 0.004 0.102 -0.098 2.099 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FADMIG : INDAZOLINONE 9909908411 MOL halgren O E = 64.5187 G = 6.27E-07 MMFF94S New Structure Name/Conformational Index: FADMIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 10 C3 #3 3 C31 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C71 #9 37 O9 #10 7 H1 #11 28 H2 #12 28 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C N2 #2 NC=O C3 #3 C=ON C31 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C71 #9 CB O9 #10 O=CN H1 #11 HNCC H2 #12 HNCO H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.520 N2 #2 -0.410 C3 #3 0.544 C31 #4 0.086 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C71 #9 0.100 O9 #10 -0.570 H1 #11 0.400 H2 #12 0.370 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C71 #9 0.000 O9 #10 0.000 H1 #11 0.000 H2 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.51876 Bond Stretching 1.40667 Angle Bending 17.52461 Out-of-Plane Bending 2.39509 Stretch-Bend -0.36743 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 6.09665 Total Torsion 6.09665 Nonbonded vdW Repulsion 24.24388 vdW Attraction -11.72852 Net vdW 12.51535 Electrostatic 24.94781 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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 40 10 0 1.398 1.382 0.016 0.067 3.841 N1 #1 C71 #9 40 37 0 1.395 1.398 -0.003 0.005 6.168 N1 #1 H1 #11 40 28 0 1.014 1.018 -0.004 0.007 6.576 N2 #2 C3 #3 10 3 0 1.385 1.369 0.016 0.100 5.829 N2 #2 H2 #12 10 28 0 1.012 1.015 -0.003 0.004 6.663 C3 #3 C31 #4 3 37 1 1.464 1.457 0.007 0.015 4.488 C3 #3 O9 #10 3 7 0 1.215 1.222 -0.007 0.045 12.950 C31 #4 C4 #5 37 37 0 1.380 1.374 0.006 0.016 5.573 C31 #4 C71 #9 37 37 0 1.395 1.374 0.021 0.176 5.573 C4 #5 C5 #6 37 37 0 1.395 1.374 0.021 0.171 5.573 C4 #5 H4 #13 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #6 C6 #7 37 37 0 1.409 1.374 0.035 0.467 5.573 C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.308 5.573 C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #8 C71 #9 37 37 0 1.379 1.374 0.005 0.012 5.573 C7 #8 H7 #16 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 1.4067 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C71 10 40 37 0 104.676 108.686 -4.010 0.477 1.316 N2 N1 #1 H1 10 40 28 0 121.823 109.725 12.098 2.347 0.799 C71 N1 #1 H1 37 40 28 0 121.309 110.288 11.021 1.627 0.662 N1 N2 #2 C3 40 10 3 0 112.139 113.680 -1.541 0.064 1.216 N1 N2 #2 H2 40 10 28 0 122.681 113.000 9.681 1.445 0.754 C3 N2 #2 H2 3 10 28 0 124.901 120.277 4.624 0.261 0.575 N2 C3 #3 C31 10 3 37 1 105.693 112.495 -6.802 1.170 1.101 N2 C3 #3 O9 10 3 7 0 128.120 127.152 0.968 0.018 0.907 C31 C3 #3 O9 37 3 7 1 126.188 119.968 6.220 0.595 0.734 C3 C31 #4 C4 3 37 37 1 130.900 114.475 16.425 4.178 0.798 C3 C31 #4 C71 3 37 37 1 105.474 114.475 -9.001 1.506 0.798 C4 C31 #4 C71 37 37 37 0 123.618 119.977 3.641 0.189 0.669 C31 C4 #5 C5 37 37 37 0 116.767 119.977 -3.210 0.155 0.669 C31 C4 #5 H4 37 37 5 0 121.143 120.571 0.572 0.004 0.563 C5 C4 #5 H4 37 37 5 0 122.090 120.571 1.519 0.028 0.563 C4 C5 #6 C6 37 37 37 0 120.573 119.977 0.596 0.005 0.669 C4 C5 #6 H5 37 37 5 0 119.788 120.571 -0.783 0.008 0.563 C6 C5 #6 H5 37 37 5 0 119.639 120.571 -0.932 0.011 0.563 C5 C6 #7 C7 37 37 37 0 121.129 119.977 1.152 0.019 0.669 C5 C6 #7 H6 37 37 5 0 119.335 120.571 -1.236 0.019 0.563 C7 C6 #7 H6 37 37 5 0 119.534 120.571 -1.037 0.013 0.563 C6 C7 #8 C71 37 37 37 0 118.182 119.977 -1.795 0.048 0.669 C6 C7 #8 H7 37 37 5 0 120.522 120.571 -0.049 0.000 0.563 C71 C7 #8 H7 37 37 5 0 121.295 120.571 0.724 0.006 0.563 N1 C71 #9 C31 40 37 37 0 111.829 121.633 -9.804 2.353 1.045 N1 C71 #9 C7 40 37 37 0 128.319 121.633 6.686 0.976 1.045 C31 C71 #9 C7 37 37 37 0 119.710 119.977 -0.267 0.001 0.669 TOTAL ANGLE STRAIN ENERGY = 17.5246 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C71 10 40 37 0 104.676 -4.010 0.016 -0.048 0.300 C71 N1 #1 N2 37 40 10 0 104.676 -4.010 -0.003 0.010 0.300 N2 N1 #1 H1 10 40 28 0 121.823 12.098 0.016 0.144 0.300 H1 N1 #1 N2 28 40 10 0 121.823 12.098 -0.004 -0.012 0.100 C71 N1 #1 H1 37 40 28 0 121.309 11.021 -0.003 -0.038 0.423 H1 N1 #1 C71 28 40 37 0 121.309 11.021 -0.004 -0.020 0.186 N1 N2 #2 C3 40 10 3 0 112.139 -1.541 0.016 -0.018 0.300 C3 N2 #2 N1 3 10 40 0 112.139 -1.541 0.016 -0.018 0.300 N1 N2 #2 H2 40 10 28 0 122.681 9.681 0.016 0.115 0.300 H2 N2 #2 N1 28 10 40 0 122.681 9.681 -0.003 -0.007 0.100 C3 N2 #2 H2 3 10 28 0 124.901 4.624 0.016 0.025 0.137 H2 N2 #2 C3 28 10 3 0 124.901 4.624 -0.003 -0.002 0.066 N2 C3 #3 C31 10 3 37 2 105.693 -6.802 0.016 -0.081 0.300 C31 C3 #3 N2 37 3 10 2 105.693 -6.802 0.007 -0.035 0.300 N2 C3 #3 O9 10 3 7 0 128.120 0.968 0.016 0.013 0.353 O9 C3 #3 N2 7 3 10 0 128.120 0.968 -0.007 -0.013 0.771 C31 C3 #3 O9 37 3 7 2 126.188 6.220 0.007 0.001 0.007 O9 C3 #3 C31 7 3 37 2 126.188 6.220 -0.007 -0.076 0.707 C3 C31 #4 C4 3 37 37 1 130.900 16.425 0.007 0.050 0.179 C4 C31 #4 C3 37 37 3 1 130.900 16.425 0.006 0.058 0.217 C3 C31 #4 C71 3 37 37 1 105.474 -9.001 0.007 -0.027 0.179 C71 C31 #4 C3 37 37 3 1 105.474 -9.001 0.021 -0.105 0.217 C4 C31 #4 C71 37 37 37 0 123.618 3.641 0.006 -0.024 -0.411 C71 C31 #4 C4 37 37 37 0 123.618 3.641 0.021 -0.081 -0.411 C31 C4 #5 C5 37 37 37 0 116.767 -3.210 0.006 0.021 -0.411 C5 C4 #5 C31 37 37 37 0 116.767 -3.210 0.021 0.070 -0.411 C31 C4 #5 H4 37 37 5 0 121.143 0.572 0.006 0.002 0.250 H4 C4 #5 C31 5 37 37 0 121.143 0.572 0.000 0.000 0.279 C5 C4 #5 H4 37 37 5 0 122.090 1.519 0.021 0.020 0.250 H4 C4 #5 C5 5 37 37 0 122.090 1.519 0.000 0.000 0.279 C4 C5 #6 C6 37 37 37 0 120.573 0.596 0.021 -0.013 -0.411 C6 C5 #6 C4 37 37 37 0 120.573 0.596 0.035 -0.022 -0.411 C4 C5 #6 H5 37 37 5 0 119.788 -0.783 0.021 -0.010 0.250 H5 C5 #6 C4 5 37 37 0 119.788 -0.783 0.004 -0.002 0.279 C6 C5 #6 H5 37 37 5 0 119.639 -0.932 0.035 -0.021 0.250 H5 C5 #6 C6 5 37 37 0 119.639 -0.932 0.004 -0.003 0.279 C5 C6 #7 C7 37 37 37 0 121.129 1.152 0.035 -0.042 -0.411 C7 C6 #7 C5 37 37 37 0 121.129 1.152 0.029 -0.034 -0.411 C5 C6 #7 H6 37 37 5 0 119.335 -1.236 0.035 -0.027 0.250 H6 C6 #7 C5 5 37 37 0 119.335 -1.236 0.004 -0.004 0.279 C7 C6 #7 H6 37 37 5 0 119.534 -1.037 0.029 -0.019 0.250 H6 C6 #7 C7 5 37 37 0 119.534 -1.037 0.004 -0.003 0.279 C6 C7 #8 C71 37 37 37 0 118.182 -1.795 0.029 0.053 -0.411 C71 C7 #8 C6 37 37 37 0 118.182 -1.795 0.005 0.010 -0.411 C6 C7 #8 H7 37 37 5 0 120.522 -0.049 0.029 -0.001 0.250 H7 C7 #8 C6 5 37 37 0 120.522 -0.049 0.000 0.000 0.279 C71 C7 #8 H7 37 37 5 0 121.295 0.724 0.005 0.002 0.250 H7 C7 #8 C71 5 37 37 0 121.295 0.724 0.000 0.000 0.279 N1 C71 #9 C31 40 37 37 0 111.829 -9.804 -0.003 0.071 0.901 C31 C71 #9 N1 37 37 40 0 111.829 -9.804 0.021 -0.226 0.429 N1 C71 #9 C7 40 37 37 0 128.319 6.686 -0.003 -0.049 0.901 C7 C71 #9 N1 37 37 40 0 128.319 6.686 0.005 0.039 0.429 C31 C71 #9 C7 37 37 37 0 119.710 -0.267 0.021 0.006 -0.411 C7 C71 #9 C31 37 37 37 0 119.710 -0.267 0.005 0.001 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3674 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C71 H1 #11 10 40 37 28 31.045 0.634 0.030 N2 N1 H1 C71 #9 10 40 28 37 -35.955 0.850 0.030 C71 N1 H1 N2 #2 37 40 28 10 35.727 0.839 0.030 N1 N2 C3 H2 #12 40 10 3 28 4.871 0.008 0.015 N1 N2 H2 C3 #3 40 10 28 3 -5.362 0.009 0.015 C3 N2 H2 N1 #1 3 10 28 40 5.504 0.010 0.015 N2 C3 C31 O9 #10 10 3 37 7 0.000 0.000 0.116 N2 C3 O9 C31 #4 10 3 7 37 0.067 0.000 0.116 C31 C3 O9 N2 #2 37 3 7 10 -0.066 0.000 0.116 C3 C31 C4 C71 #9 3 37 37 37 0.968 0.001 0.027 C3 C31 C71 C4 #5 3 37 37 37 -0.759 0.000 0.027 C4 C31 C71 C3 #3 37 37 37 3 0.878 0.000 0.027 C31 C4 C5 H4 #13 37 37 37 5 0.098 0.000 0.015 C31 C4 H4 C5 #6 37 37 5 37 -0.103 0.000 0.015 C5 C4 H4 C31 #4 37 37 5 37 0.104 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.309 0.000 0.015 C4 C5 H5 C6 #7 37 37 5 37 -0.307 0.000 0.015 C6 C5 H5 C4 #5 37 37 5 37 0.307 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.413 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 -0.405 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.406 0.000 0.015 C6 C7 C71 H7 #16 37 37 37 5 0.377 0.000 0.015 C6 C7 H7 C71 #9 37 37 5 37 -0.386 0.000 0.015 C71 C7 H7 C6 #7 37 37 5 37 0.389 0.000 0.015 N1 C71 C31 C7 #8 40 37 37 37 -3.453 0.012 0.046 N1 C71 C7 C31 #4 40 37 37 37 4.087 0.017 0.046 C31 C71 C7 N1 #1 37 37 37 40 -3.691 0.014 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.3951 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 C31 40 10 3 37 2 2.225 0.009 0.000 6.000 0.000 N1 N2 #2 C3 #3 O9 40 10 3 7 0 -177.845 0.008 0.000 6.000 0.000 N1 C71 #9 C31 #4 C3 40 37 37 3 0 -3.164 0.021 0.000 7.000 0.000 N1 C71 #9 C31 #4 C4 40 37 37 37 0 177.747 0.011 0.000 7.000 0.000 N1 C71 #9 C7 #8 C6 40 37 37 37 0 -176.933 0.020 0.000 7.000 0.000 N1 C71 #9 C7 #8 H7 40 37 37 5 0 2.625 0.015 0.000 7.000 0.000 N2 N1 #1 C71 #9 C31 10 40 37 37 0 4.434 0.024 0.000 4.000 0.000 N2 N1 #1 C71 #9 C7 10 40 37 37 0 -179.969 0.000 0.000 4.000 0.000 N2 C3 #3 C31 #4 C4 10 3 37 37 1 179.551 0.000 0.000 2.500 0.000 N2 C3 #3 C31 #4 C71 10 3 37 37 1 0.555 0.000 0.000 2.500 0.000 C3 N2 #2 N1 #1 C71 3 10 40 37 0 -4.070 0.000 0.000 0.000 0.000 C3 N2 #2 N1 #1 H1 3 10 40 28 0 -146.701 0.000 0.000 0.000 0.000 C3 C31 #4 C4 #5 C5 3 37 37 37 0 -179.589 0.000 0.000 7.000 0.000 C3 C31 #4 C4 #5 H4 3 37 37 5 0 0.526 0.001 0.000 7.000 0.000 C3 C31 #4 C71 #9 C7 3 37 37 37 0 -179.188 0.001 0.000 7.000 0.000 C31 C3 #3 N2 #2 H2 37 3 10 28 2 176.282 0.025 0.000 6.000 0.000 C31 C4 #5 C5 #6 C6 37 37 37 37 0 -0.213 0.000 0.000 7.000 0.000 C31 C4 #5 C5 #6 H5 37 37 37 5 0 -179.856 0.000 0.000 7.000 0.000 C31 C71 #9 N1 #1 H1 37 37 40 28 0 147.305 2.549 0.698 2.542 3.072 C31 C71 #9 C7 #8 C6 37 37 37 37 0 -1.640 0.006 0.000 7.000 0.000 C31 C71 #9 C7 #8 H7 37 37 37 5 0 177.918 0.009 0.000 7.000 0.000 C4 C31 #4 C3 #3 O9 37 37 3 7 1 -0.381 0.000 0.000 2.256 0.000 C4 C31 #4 C71 #9 C7 37 37 37 37 0 1.724 0.006 0.000 7.000 0.000 C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H6 37 37 37 5 0 -179.314 0.001 0.000 7.000 0.000 C5 C4 #5 C31 #4 C71 37 37 37 37 0 -0.751 0.001 0.000 7.000 0.000 C5 C6 #7 C7 #8 C71 37 37 37 37 0 0.729 0.001 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -178.833 0.003 0.000 7.000 0.000 C6 C5 #6 C4 #5 H4 37 37 37 5 0 179.671 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.857 0.000 0.000 7.000 0.000 C7 C71 #9 N1 #1 H1 37 37 40 28 0 -37.098 2.530 0.698 2.542 3.072 C71 N1 #1 N2 #2 H2 37 40 10 28 0 -178.279 0.000 0.000 0.000 0.000 C71 C31 #4 C3 #3 O9 37 37 3 7 1 -179.377 0.000 0.000 2.256 0.000 C71 C31 #4 C4 #5 H4 37 37 37 5 0 179.363 0.001 0.000 7.000 0.000 C71 C7 #8 C6 #7 H6 37 37 37 5 0 -179.746 0.000 0.000 7.000 0.000 O9 C3 #3 N2 #2 H2 7 3 10 28 0 -3.788 0.850 1.168 4.857 -0.341 H1 N1 #1 N2 #2 H2 28 40 10 28 0 39.090 0.000 0.000 0.000 0.000 H4 C4 #5 C5 #6 H5 5 37 37 5 0 0.028 0.000 0.000 7.000 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 0.330 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.692 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.0966 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 37.463 12.515 24.244 -11.729 24.948 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 3.626 -0.008 0.273 -0.282 5.285 4.055 0.068 C4 #5 N2 #2 3.629 -0.009 0.271 -0.280 4.164 4.055 0.068 C5 #6 N1 #1 4.162 -0.066 0.049 -0.114 6.149 4.055 0.068 C5 #6 N2 #2 4.573 -0.047 0.014 -0.062 4.417 4.055 0.068 C5 #6 C3 #3 3.786 -0.044 0.179 -0.223 -5.296 4.095 0.067 C6 #7 N1 #1 3.725 -0.039 0.197 -0.236 5.146 4.055 0.068 C6 #7 N2 #2 4.546 -0.049 0.015 -0.064 4.444 4.055 0.068 C6 #7 C3 #3 4.170 -0.066 0.053 -0.119 -6.419 4.095 0.067 C6 #7 C31 #4 2.734 4.884 7.014 -2.130 -1.157 4.193 0.068 C7 #8 N2 #2 3.565 0.020 0.335 -0.314 4.237 4.055 0.068 C7 #8 C3 #3 3.592 0.024 0.338 -0.314 -5.578 4.095 0.067 C7 #8 C4 #5 2.844 3.333 4.991 -1.658 1.936 4.193 0.068 C71 #9 C5 #6 2.783 4.130 6.034 -1.904 -1.319 4.193 0.068 O9 #10 N1 #1 3.485 -0.056 0.157 -0.213 20.880 3.717 0.070 O9 #10 C4 #5 3.086 0.465 1.036 -0.571 6.791 3.916 0.061 O9 #10 C5 #6 4.447 -0.041 0.012 -0.053 6.314 3.916 0.061 O9 #10 C71 #9 3.454 0.013 0.289 -0.276 -4.052 3.916 0.061 H1 #11 C3 #3 3.203 -0.032 0.048 -0.079 16.654 3.299 0.033 H1 #11 C31 #4 3.205 -0.026 0.067 -0.093 2.638 3.403 0.031 H1 #11 C7 #8 2.853 0.072 0.269 -0.197 -5.148 3.403 0.031 H2 #12 C31 #4 3.252 -0.029 0.056 -0.084 2.405 3.403 0.031 H2 #12 C71 #9 3.182 -0.024 0.073 -0.097 2.851 3.403 0.031 H2 #12 H1 #11 2.544 -0.021 0.030 -0.051 14.207 2.614 0.022 H4 #13 C3 #3 2.905 0.165 0.399 -0.234 6.875 3.633 0.027 H4 #13 C6 #7 3.430 -0.008 0.086 -0.095 -1.610 3.793 0.025 H4 #13 C7 #8 3.928 -0.023 0.016 -0.039 -1.878 3.793 0.025 H4 #13 C71 #9 3.425 -0.008 0.088 -0.096 1.075 3.793 0.025 H4 #13 O9 #10 2.960 -0.011 0.130 -0.141 -9.431 3.280 0.036 H5 #14 C31 #4 3.358 0.003 0.111 -0.109 0.945 3.793 0.025 H5 #14 C7 #8 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H5 #14 C71 #9 3.870 -0.024 0.019 -0.043 1.271 3.793 0.025 H5 #14 H4 #13 2.512 0.039 0.167 -0.128 2.188 2.970 0.022 H6 #15 C31 #4 3.822 -0.024 0.022 -0.047 1.109 3.793 0.025 H6 #15 C4 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #15 C71 #9 3.375 0.000 0.105 -0.105 1.091 3.793 0.025 H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #16 N1 #1 2.813 0.220 0.496 -0.276 -6.786 3.563 0.030 H7 #16 C31 #4 3.393 -0.003 0.098 -0.102 0.935 3.793 0.025 H7 #16 C4 #5 3.928 -0.023 0.016 -0.039 -1.878 3.793 0.025 H7 #16 C5 #6 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025 H7 #16 H1 #11 2.823 -0.021 0.018 -0.039 6.934 2.792 0.021 H7 #16 H6 #15 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FAHSUC : 3,9-DIMETHYL-6-METHYLIMINO-8-OXO-3,6,8,9-TETRAHYDROPURINE H 9909908411 MOL halgren O E = -56.3113 G = 8.90E-07 MMFF94S New Structure Name/Conformational Index: FAHSUC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 10 C8 #8 3 N9 #9 10 O10 #10 7 C11 #11 1 C12 #12 1 N13 #13 40 C14 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 28 H7 #21 5 H8 #22 5 H9 #23 28 H5L #24 5 H1L #25 5 H4L #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=O C8 #8 CONN N9 #9 NC=O O10 #10 O=CN C11 #11 CR C12 #12 CR N13 #13 NC=N C14 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HNCO H7 #21 HC H8 #22 HC H9 #23 HNCN H5L #24 HC H1L #25 HC H4L #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.210 C4 #4 0.478 C5 #5 0.117 C6 #6 0.410 N7 #7 -0.547 C8 #8 0.690 N9 #9 -0.477 O10 #10 -0.570 C11 #11 0.300 C12 #12 0.488 N13 #13 -0.869 C14 #14 0.369 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.370 H7 #21 0.150 H8 #22 0.000 H9 #23 0.400 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.31124 Bond Stretching 2.18935 Angle Bending 30.97712 Out-of-Plane Bending 0.91848 Stretch-Bend -2.64446 Bond Torsion Rotatable Bonds 2.14553 Ring Bonds 0.40589 Total Torsion 2.55142 Nonbonded vdW Repulsion 46.34567 vdW Attraction -24.58233 Net vdW 21.76333 Electrostatic -112.06648 RMS gradient = 3.56E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.354 1.333 0.021 0.179 5.737 N1 #1 C6 #6 38 37 0 1.344 1.333 0.011 0.049 5.737 C2 #2 N3 #3 37 58 0 1.349 1.326 0.023 0.262 7.432 C2 #2 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 N3 #3 C4 #4 58 37 0 1.343 1.326 0.017 0.155 7.432 N3 #3 C12 #12 58 1 0 1.457 1.451 0.006 0.012 4.329 C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.217 5.573 C4 #4 N9 #9 37 10 0 1.408 1.395 0.013 0.066 5.482 C5 #5 C6 #6 37 37 0 1.375 1.374 0.001 0.000 5.573 C5 #5 N7 #7 37 10 0 1.392 1.395 -0.003 0.004 5.482 C6 #6 N13 #13 37 40 0 1.377 1.398 -0.021 0.212 6.168 N7 #7 C8 #8 10 3 0 1.394 1.369 0.025 0.255 5.829 N7 #7 H6 #20 10 28 0 1.010 1.015 -0.005 0.010 6.663 C8 #8 N9 #9 3 10 0 1.412 1.369 0.043 0.702 5.829 C8 #8 O10 #10 3 7 0 1.216 1.222 -0.006 0.037 12.950 N9 #9 C11 #11 10 1 0 1.433 1.436 -0.003 0.003 4.664 C11 #11 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #11 H5L #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H1 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C12 #12 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H1L #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 N13 #13 C14 #14 40 1 0 1.448 1.446 0.002 0.001 4.922 N13 #13 H9 #23 40 28 0 1.012 1.018 -0.006 0.015 6.576 C14 #14 H2 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C14 #14 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #14 H4L #26 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.1893 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.394 115.406 2.988 0.208 1.085 N1 C2 #2 N3 38 37 58 0 125.553 128.362 -2.809 0.173 0.979 N1 C2 #2 H7 38 37 5 0 115.887 115.588 0.299 0.001 0.693 N3 C2 #2 H7 58 37 5 0 118.559 113.316 5.243 0.406 0.699 C2 N3 #3 C4 37 58 37 0 116.618 122.710 -6.092 0.845 0.996 C2 N3 #3 C12 37 58 1 0 120.113 119.236 0.877 0.017 1.003 C4 N3 #3 C12 37 58 1 0 123.266 119.236 4.030 0.347 1.003 N3 C4 #4 C5 58 37 37 0 119.755 120.052 -0.297 0.002 1.014 N3 C4 #4 N9 58 37 10 0 133.685 120.925 12.760 3.502 1.077 C5 C4 #4 N9 37 37 10 0 106.558 117.918 -11.360 3.130 1.025 C4 C5 #5 C6 37 37 37 0 121.303 119.977 1.326 0.026 0.669 C4 C5 #5 N7 37 37 10 0 108.969 117.918 -8.949 1.912 1.025 C6 C5 #5 N7 37 37 10 0 129.726 117.918 11.808 2.875 1.025 N1 C6 #6 C5 38 37 37 0 118.357 126.139 -7.782 0.834 0.596 N1 C6 #6 N13 38 37 40 0 120.308 123.755 -3.447 0.273 1.024 C5 C6 #6 N13 37 37 40 0 121.238 121.633 -0.395 0.004 1.045 C5 N7 #7 C8 37 10 3 0 108.777 118.596 -9.819 2.311 1.023 C5 N7 #7 H6 37 10 28 0 127.611 118.227 9.384 1.133 0.628 C8 N7 #7 H6 3 10 28 0 123.595 120.277 3.318 0.136 0.575 N7 C8 #8 N9 10 3 10 0 106.740 114.923 -8.183 2.502 1.612 N7 C8 #8 O10 10 3 7 0 125.771 127.152 -1.381 0.038 0.907 N9 C8 #8 O10 10 3 7 0 127.489 127.152 0.337 0.002 0.907 C4 N9 #9 C8 37 10 3 0 108.954 118.596 -9.642 2.225 1.023 C4 N9 #9 C11 37 10 1 0 128.017 116.332 11.685 2.853 1.038 C8 N9 #9 C11 3 10 1 0 123.027 119.600 3.427 0.206 0.821 N9 C11 #11 H5 10 1 5 0 109.461 107.646 1.815 0.053 0.740 N9 C11 #11 H8 10 1 5 0 110.659 107.646 3.013 0.144 0.740 N9 C11 #11 H5L 10 1 5 0 109.449 107.646 1.803 0.052 0.740 H5 C11 #11 H8 5 1 5 0 108.445 108.836 -0.391 0.002 0.516 H5 C11 #11 H5L 5 1 5 0 110.388 108.836 1.552 0.027 0.516 H8 C11 #11 H5L 5 1 5 0 108.426 108.836 -0.410 0.002 0.516 N3 C12 #12 H1 58 1 5 0 108.323 105.481 2.842 0.130 0.750 N3 C12 #12 H3 58 1 5 0 110.130 105.481 4.649 0.344 0.750 N3 C12 #12 H1L 58 1 5 0 108.314 105.481 2.833 0.129 0.750 H1 C12 #12 H3 5 1 5 0 109.042 108.836 0.206 0.000 0.516 H1 C12 #12 H1L 5 1 5 0 111.901 108.836 3.065 0.104 0.516 H3 C12 #12 H1L 5 1 5 0 109.120 108.836 0.284 0.001 0.516 C6 N13 #13 C14 37 40 1 0 120.036 107.349 12.687 2.685 0.835 C6 N13 #13 H9 37 40 28 0 118.923 110.288 8.635 1.017 0.662 C14 N13 #13 H9 1 40 28 0 116.445 112.374 4.071 0.243 0.689 N13 C14 #14 H2 40 1 5 0 109.445 109.870 -0.425 0.003 0.719 N13 C14 #14 H4 40 1 5 0 111.195 109.870 1.325 0.027 0.719 N13 C14 #14 H4L 40 1 5 0 111.153 109.870 1.283 0.026 0.719 H2 C14 #14 H4 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 H2 C14 #14 H4L 5 1 5 0 107.709 108.836 -1.127 0.014 0.516 H4 C14 #14 H4L 5 1 5 0 109.362 108.836 0.526 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 30.9771 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.394 2.988 0.021 -0.055 -0.342 C6 N1 #1 C2 37 38 37 0 118.394 2.988 0.011 -0.028 -0.342 N1 C2 #2 N3 38 37 58 0 125.553 -2.809 0.021 -0.045 0.300 N3 C2 #2 N1 58 37 38 0 125.553 -2.809 0.023 -0.048 0.300 N1 C2 #2 H7 38 37 5 0 115.887 0.299 0.021 0.006 0.389 H7 C2 #2 N1 5 37 38 0 115.887 0.299 0.004 0.001 0.267 N3 C2 #2 H7 58 37 5 0 118.559 5.243 0.023 0.090 0.300 H7 C2 #2 N3 5 37 58 0 118.559 5.243 0.004 0.005 0.100 C2 N3 #3 C4 37 58 37 0 116.618 -6.092 0.023 -0.104 0.300 C4 N3 #3 C2 37 58 37 0 116.618 -6.092 0.017 -0.080 0.300 C2 N3 #3 C12 37 58 1 0 120.113 0.877 0.023 0.015 0.300 C12 N3 #3 C2 1 58 37 0 120.113 0.877 0.006 0.004 0.300 C4 N3 #3 C12 37 58 1 0 123.266 4.030 0.017 0.053 0.300 C12 N3 #3 C4 1 58 37 0 123.266 4.030 0.006 0.019 0.300 N3 C4 #4 C5 58 37 37 0 119.755 -0.297 0.017 -0.004 0.300 C5 C4 #4 N3 37 37 58 0 119.755 -0.297 0.024 -0.005 0.300 N3 C4 #4 N9 58 37 10 0 133.685 12.760 0.017 0.167 0.300 N9 C4 #4 N3 10 37 58 0 133.685 12.760 0.013 0.126 0.300 C5 C4 #4 N9 37 37 10 0 106.558 -11.360 0.024 -0.204 0.300 N9 C4 #4 C5 10 37 37 0 106.558 -11.360 0.013 -0.112 0.300 C4 C5 #5 C6 37 37 37 0 121.303 1.326 0.024 -0.033 -0.411 C6 C5 #5 C4 37 37 37 0 121.303 1.326 0.001 -0.001 -0.411 C4 C5 #5 N7 37 37 10 0 108.969 -8.949 0.024 -0.161 0.300 N7 C5 #5 C4 10 37 37 0 108.969 -8.949 -0.003 0.022 0.300 C6 C5 #5 N7 37 37 10 0 129.726 11.808 0.001 0.009 0.300 N7 C5 #5 C6 10 37 37 0 129.726 11.808 -0.003 -0.029 0.300 N1 C6 #6 C5 38 37 37 0 118.357 -7.782 0.011 0.100 -0.466 C5 C6 #6 N1 37 37 38 0 118.357 -7.782 0.001 0.008 -0.424 N1 C6 #6 N13 38 37 40 0 120.308 -3.447 0.011 -0.029 0.300 N13 C6 #6 N1 40 37 38 0 120.308 -3.447 -0.021 0.056 0.300 C5 C6 #6 N13 37 37 40 0 121.238 -0.395 0.001 0.000 0.429 N13 C6 #6 C5 40 37 37 0 121.238 -0.395 -0.021 0.019 0.901 C5 N7 #7 C8 37 10 3 0 108.777 -9.819 -0.003 0.024 0.300 C8 N7 #7 C5 3 10 37 0 108.777 -9.819 0.025 -0.187 0.300 C5 N7 #7 H6 37 10 28 0 127.611 9.384 -0.003 -0.023 0.300 H6 N7 #7 C5 28 10 37 0 127.611 9.384 -0.005 -0.011 0.100 C8 N7 #7 H6 3 10 28 0 123.595 3.318 0.025 0.029 0.137 H6 N7 #7 C8 28 10 3 0 123.595 3.318 -0.005 -0.002 0.066 N7 C8 #8 N9 10 3 10 0 106.740 -8.183 0.025 -0.545 1.050 N9 C8 #8 N7 10 3 10 0 106.740 -8.183 0.043 -0.921 1.050 N7 C8 #8 O10 10 3 7 0 125.771 -1.381 0.025 -0.031 0.353 O10 C8 #8 N7 7 3 10 0 125.771 -1.381 -0.006 0.017 0.771 N9 C8 #8 O10 10 3 7 0 127.489 0.337 0.043 0.013 0.353 O10 C8 #8 N9 7 3 10 0 127.489 0.337 -0.006 -0.004 0.771 C4 N9 #9 C8 37 10 3 0 108.954 -9.642 0.013 -0.095 0.300 C8 N9 #9 C4 3 10 37 0 108.954 -9.642 0.043 -0.310 0.300 C4 N9 #9 C11 37 10 1 0 128.017 11.685 0.013 0.115 0.300 C11 N9 #9 C4 1 10 37 0 128.017 11.685 -0.003 -0.024 0.300 C8 N9 #9 C11 3 10 1 0 123.027 3.427 0.043 0.125 0.340 C11 N9 #9 C8 1 10 3 0 123.027 3.427 -0.003 0.001 -0.021 N9 C11 #11 H5 10 1 5 0 109.461 1.815 -0.003 -0.003 0.261 H5 C11 #11 N9 5 1 10 0 109.461 1.815 0.000 0.000 0.043 N9 C11 #11 H8 10 1 5 0 110.659 3.013 -0.003 -0.005 0.261 H8 C11 #11 N9 5 1 10 0 110.659 3.013 0.001 0.000 0.043 N9 C11 #11 H5L 10 1 5 0 109.449 1.803 -0.003 -0.003 0.261 H5L C11 #11 N9 5 1 10 0 109.449 1.803 0.000 0.000 0.043 H5 C11 #11 H8 5 1 5 0 108.445 -0.391 0.000 0.000 0.115 H8 C11 #11 H5 5 1 5 0 108.445 -0.391 0.001 0.000 0.115 H5 C11 #11 H5L 5 1 5 0 110.388 1.552 0.000 0.000 0.115 H5L C11 #11 H5 5 1 5 0 110.388 1.552 0.000 0.000 0.115 H8 C11 #11 H5L 5 1 5 0 108.426 -0.410 0.001 0.000 0.115 H5L C11 #11 H8 5 1 5 0 108.426 -0.410 0.000 0.000 0.115 N3 C12 #12 H1 58 1 5 0 108.323 2.842 0.006 0.014 0.300 H1 C12 #12 N3 5 1 58 0 108.323 2.842 -0.001 -0.001 0.100 N3 C12 #12 H3 58 1 5 0 110.130 4.649 0.006 0.022 0.300 H3 C12 #12 N3 5 1 58 0 110.130 4.649 0.000 0.000 0.100 N3 C12 #12 H1L 58 1 5 0 108.314 2.833 0.006 0.013 0.300 H1L C12 #12 N3 5 1 58 0 108.314 2.833 -0.001 -0.001 0.100 H1 C12 #12 H3 5 1 5 0 109.042 0.206 -0.001 0.000 0.115 H3 C12 #12 H1 5 1 5 0 109.042 0.206 0.000 0.000 0.115 H1 C12 #12 H1L 5 1 5 0 111.901 3.065 -0.001 -0.001 0.115 H1L C12 #12 H1 5 1 5 0 111.901 3.065 -0.001 -0.001 0.115 H3 C12 #12 H1L 5 1 5 0 109.120 0.284 0.000 0.000 0.115 H1L C12 #12 H3 5 1 5 0 109.120 0.284 -0.001 0.000 0.115 C6 N13 #13 C14 37 40 1 0 120.036 12.687 -0.021 -0.403 0.590 C14 N13 #13 C6 1 40 37 0 120.036 12.687 0.002 0.010 0.153 C6 N13 #13 H9 37 40 28 0 118.923 8.635 -0.021 -0.196 0.423 H9 N13 #13 C6 28 40 37 0 118.923 8.635 -0.006 -0.023 0.186 C14 N13 #13 H9 1 40 28 0 116.445 4.071 0.002 0.005 0.238 H9 N13 #13 C14 28 40 1 0 116.445 4.071 -0.006 -0.005 0.091 N13 C14 #14 H2 40 1 5 0 109.445 -0.425 0.002 -0.001 0.335 H2 C14 #14 N13 5 1 40 0 109.445 -0.425 0.001 0.000 0.023 N13 C14 #14 H4 40 1 5 0 111.195 1.325 0.002 0.002 0.335 H4 C14 #14 N13 5 1 40 0 111.195 1.325 0.002 0.000 0.023 N13 C14 #14 H4L 40 1 5 0 111.153 1.283 0.002 0.002 0.335 H4L C14 #14 N13 5 1 40 0 111.153 1.283 0.002 0.000 0.023 H2 C14 #14 H4 5 1 5 0 107.857 -0.979 0.001 0.000 0.115 H4 C14 #14 H2 5 1 5 0 107.857 -0.979 0.002 -0.001 0.115 H2 C14 #14 H4L 5 1 5 0 107.709 -1.127 0.001 0.000 0.115 H4L C14 #14 H2 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 H4 C14 #14 H4L 5 1 5 0 109.362 0.526 0.002 0.000 0.115 H4L C14 #14 H4 5 1 5 0 109.362 0.526 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.6445 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H7 #21 38 37 58 5 -0.185 0.000 0.035 N1 C2 H7 N3 #3 38 37 5 58 0.168 0.000 0.035 N3 C2 H7 N1 #1 58 37 5 38 -0.172 0.000 0.035 C2 N3 C4 C12 #12 37 58 37 1 -0.422 0.000 0.025 C2 N3 C12 C4 #4 37 58 1 37 0.437 0.000 0.025 C4 N3 C12 C2 #2 37 58 1 37 -0.452 0.000 0.025 N3 C4 C5 N9 #9 58 37 37 10 -0.394 0.000 0.035 N3 C4 N9 C5 #5 58 37 10 37 0.473 0.000 0.035 C5 C4 N9 N3 #3 37 37 10 58 -0.356 0.000 0.035 C4 C5 C6 N7 #7 37 37 37 10 -0.454 0.000 0.035 C4 C5 N7 C6 #6 37 37 10 37 0.410 0.000 0.035 C6 C5 N7 C4 #4 37 37 10 37 -0.504 0.000 0.035 N1 C6 C5 N13 #13 38 37 37 40 3.046 0.007 0.035 N1 C6 N13 C5 #5 38 37 40 37 -3.105 0.007 0.035 C5 C6 N13 N1 #1 37 37 40 38 3.135 0.008 0.035 C5 N7 C8 H6 #20 37 10 3 28 1.202 0.000 0.015 C5 N7 H6 C8 #8 37 10 28 3 -1.436 0.001 0.015 C8 N7 H6 C5 #5 3 10 28 37 1.366 0.001 0.015 N7 C8 N9 O10 #10 10 3 10 7 0.080 0.000 0.113 N7 C8 O10 N9 #9 10 3 7 10 -0.095 0.000 0.113 N9 C8 O10 N7 #7 10 3 7 10 0.097 0.000 0.113 C4 N9 C8 C11 #11 37 10 3 1 -0.473 0.000 0.015 C4 N9 C11 C8 #8 37 10 1 3 0.567 0.000 0.015 C8 N9 C11 C4 #4 3 10 1 37 -0.533 0.000 0.015 C6 N13 C14 H9 #23 37 40 1 28 21.606 0.307 0.030 C6 N13 H9 C14 #14 37 40 28 1 -21.358 0.300 0.030 C14 N13 H9 C6 #6 1 40 28 37 20.856 0.286 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9185 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 38 37 58 37 0 0.360 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 C12 38 37 58 1 0 179.871 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 38 37 37 37 0 1.463 0.005 0.000 7.000 0.000 N1 C6 #6 C5 #5 N7 38 37 37 10 0 -177.947 0.009 0.000 7.000 0.000 N1 C6 #6 N13 #13 C14 38 37 40 1 0 3.264 0.013 0.000 4.000 0.000 N1 C6 #6 N13 #13 H9 38 37 40 28 0 -151.858 0.890 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.519 0.005 0.000 7.000 0.000 C2 N1 #1 C6 #6 N13 37 38 37 40 0 -177.990 0.009 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 37 58 37 37 0 -0.440 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 58 37 10 0 179.015 0.002 0.000 6.000 0.000 C2 N3 #3 C12 #12 H1 37 58 1 5 0 120.185 0.000 0.000 0.000 0.000 C2 N3 #3 C12 #12 H3 37 58 1 5 0 1.014 0.000 0.000 0.000 0.000 C2 N3 #3 C12 #12 H1L 37 58 1 5 0 -118.247 0.000 0.000 0.000 0.000 N3 C2 #2 N1 #1 C6 58 37 38 37 0 0.652 0.001 0.000 7.000 0.000 N3 C4 #4 C5 #5 C6 58 37 37 37 0 -0.458 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 58 37 37 10 0 179.063 0.002 0.000 7.000 0.000 N3 C4 #4 N9 #9 C8 58 37 10 3 0 -179.013 0.002 0.000 6.000 0.000 N3 C4 #4 N9 #9 C11 58 37 10 1 0 0.387 0.000 0.000 6.000 0.000 C4 N3 #3 C2 #2 H7 37 58 37 5 0 -179.429 0.001 0.000 6.000 0.000 C4 N3 #3 C12 #12 H1 37 58 1 5 0 -60.337 0.000 0.000 0.000 0.000 C4 N3 #3 C12 #12 H3 37 58 1 5 0 -179.508 0.000 0.000 0.000 0.000 C4 N3 #3 C12 #12 H1L 37 58 1 5 0 61.230 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 N13 37 37 37 40 0 177.900 0.009 0.000 7.000 0.000 C4 C5 #5 N7 #7 C8 37 37 10 3 0 0.366 0.000 0.000 6.000 0.000 C4 C5 #5 N7 #7 H6 37 37 10 28 0 -178.116 0.006 0.000 6.000 0.000 C4 N9 #9 C8 #8 N7 37 10 3 10 0 -0.275 0.000 0.000 6.000 0.000 C4 N9 #9 C8 #8 O10 37 10 3 7 0 179.623 0.000 0.000 6.000 0.000 C4 N9 #9 C11 #11 H5 37 10 1 5 0 60.480 0.000 0.000 0.000 0.300 C4 N9 #9 C11 #11 H8 37 10 1 5 0 179.943 0.000 0.000 0.000 0.300 C4 N9 #9 C11 #11 H5L 37 10 1 5 0 -60.625 0.000 0.000 0.000 0.300 C5 C4 #4 N3 #3 C12 37 37 58 1 0 -179.935 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #9 C8 37 37 10 3 0 0.494 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #9 C11 37 37 10 1 0 179.894 0.000 0.000 6.000 0.000 C5 C6 #6 N13 #13 C14 37 37 40 1 0 -173.105 0.071 0.000 4.095 0.382 C5 C6 #6 N13 #13 H9 37 37 40 28 0 31.773 2.744 0.698 2.542 3.072 C5 N7 #7 C8 #8 N9 37 10 3 10 0 -0.054 0.000 0.000 6.000 0.000 C5 N7 #7 C8 #8 O10 37 10 3 7 0 -179.955 0.000 0.000 6.000 0.000 C6 N1 #1 C2 #2 H7 37 38 37 5 0 -179.554 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N9 37 37 37 10 0 179.953 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #7 C8 37 37 10 3 0 179.833 0.000 0.000 6.000 0.000 C6 C5 #5 N7 #7 H6 37 37 10 28 0 1.351 0.003 0.000 6.000 0.000 C6 N13 #13 C14 #14 H2 37 40 1 5 0 178.915 0.000 0.000 0.000 0.468 C6 N13 #13 C14 #14 H4 37 40 1 5 0 -62.028 0.001 0.000 0.000 0.468 C6 N13 #13 C14 #14 H4L 37 40 1 5 0 60.067 0.000 0.000 0.000 0.468 N7 C5 #5 C4 #4 N9 10 37 37 10 0 -0.527 0.001 0.000 7.000 0.000 N7 C5 #5 C6 #6 N13 10 37 37 40 0 -1.510 0.005 0.000 7.000 0.000 N7 C8 #8 N9 #9 C11 10 3 10 1 0 -179.711 0.000 0.000 6.000 0.000 C8 N9 #9 C11 #11 H5 3 10 1 5 0 -120.197 0.488 -2.334 1.517 -0.065 C8 N9 #9 C11 #11 H8 3 10 1 5 0 -0.733 -2.399 -2.334 1.517 -0.065 C8 N9 #9 C11 #11 H5L 3 10 1 5 0 118.698 0.496 -2.334 1.517 -0.065 N9 C4 #4 N3 #3 C12 10 37 58 1 0 -0.479 0.000 0.000 6.000 0.000 N9 C8 #8 N7 #7 H6 10 3 10 28 0 178.503 0.004 0.000 3.706 1.254 O10 C8 #8 N7 #7 H6 7 3 10 28 0 -1.398 0.830 1.168 4.857 -0.341 O10 C8 #8 N9 #9 C11 7 3 10 1 0 0.187 -0.491 -0.491 6.218 0.000 C12 N3 #3 C2 #2 H7 1 58 37 5 0 0.083 0.000 0.000 6.000 0.000 H2 C14 #14 N13 #13 H9 5 1 40 28 0 -25.368 -0.019 0.000 -0.105 0.000 H4 C14 #14 N13 #13 H9 5 1 40 28 0 93.688 -0.105 0.000 -0.105 0.000 H9 N13 #13 C14 #14 H4L 28 40 1 5 0 -144.216 -0.036 0.000 -0.105 0.000 TOTAL TORSION STRAIN ENERGY = 2.5514 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.158 21.763 46.346 -24.582 -112.066 2.146 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.740 2.872 4.363 -1.491 -26.457 3.995 0.065 C5 #5 C2 #2 2.641 6.652 9.297 -2.646 5.641 4.193 0.068 C6 #6 N3 #3 2.779 2.305 3.601 -1.296 -7.580 3.975 0.064 N7 #7 N1 #1 3.674 -0.068 0.116 -0.183 22.678 3.816 0.072 N7 #7 C2 #2 4.016 -0.068 0.077 -0.145 -23.273 4.055 0.068 N7 #7 N3 #3 3.535 -0.053 0.172 -0.225 7.980 3.791 0.071 C8 #8 C2 #2 4.508 -0.052 0.019 -0.071 26.188 4.095 0.067 C8 #8 N3 #3 3.623 -0.056 0.143 -0.200 -9.824 3.846 0.068 C8 #8 C6 #6 3.612 0.014 0.317 -0.303 19.239 4.095 0.067 N9 #9 N1 #1 4.116 -0.060 0.027 -0.087 23.578 3.816 0.072 N9 #9 C2 #2 3.671 -0.024 0.236 -0.260 -16.639 4.055 0.068 N9 #9 C6 #6 3.562 0.022 0.337 -0.316 -13.486 4.055 0.068 O10 #10 C4 #4 3.476 0.003 0.268 -0.265 -19.247 3.916 0.061 O10 #10 C5 #5 3.439 0.020 0.304 -0.284 -4.761 3.916 0.061 C11 #11 C2 #2 4.542 -0.049 0.016 -0.065 11.307 4.075 0.067 C11 #11 N3 #3 3.223 0.131 0.543 -0.412 -4.796 3.819 0.068 C11 #11 C5 #5 3.651 -0.011 0.262 -0.272 2.363 4.075 0.067 C11 #11 N7 #7 3.629 -0.048 0.181 -0.229 -11.114 3.914 0.070 C11 #11 O10 #10 2.942 0.537 1.175 -0.638 -14.237 3.747 0.067 C12 #12 N1 #1 3.715 -0.066 0.106 -0.172 -20.014 3.843 0.069 C12 #12 C5 #5 3.736 -0.037 0.197 -0.234 3.756 4.075 0.067 C12 #12 C6 #6 4.234 -0.063 0.041 -0.103 15.508 4.075 0.067 C12 #12 C8 #8 4.468 -0.047 0.014 -0.061 24.749 3.961 0.068 C12 #12 N9 #9 3.122 0.438 1.044 -0.606 -18.282 3.914 0.070 C12 #12 C11 #11 3.153 0.397 0.970 -0.574 15.182 3.938 0.068 N13 #13 C2 #2 3.586 0.010 0.312 -0.302 -31.016 4.055 0.068 N13 #13 N3 #3 4.155 -0.056 0.022 -0.078 14.413 3.791 0.071 N13 #13 C4 #4 3.681 -0.027 0.228 -0.255 -27.735 4.055 0.068 N13 #13 N7 #7 2.980 0.840 1.651 -0.811 39.070 3.890 0.072 N13 #13 C8 #8 4.323 -0.055 0.021 -0.076 -45.537 3.938 0.070 C14 #14 N1 #1 2.782 1.665 2.777 -1.112 -20.124 3.843 0.069 C14 #14 C2 #2 4.135 -0.066 0.055 -0.121 15.259 4.075 0.067 C14 #14 C5 #5 3.715 -0.032 0.212 -0.243 2.857 4.075 0.067 C14 #14 N7 #7 4.423 -0.048 0.014 -0.063 -14.990 3.914 0.070 H1 #15 C2 #2 3.129 0.081 0.253 -0.172 0.000 3.793 0.025 H1 #15 C4 #4 2.761 0.557 0.940 -0.383 0.000 3.793 0.025 H1 #15 N9 #9 3.111 0.015 0.159 -0.144 0.000 3.563 0.030 H1 #15 C11 #11 2.894 0.153 0.384 -0.231 0.000 3.599 0.028 H2 #16 C6 #6 3.347 0.005 0.116 -0.111 0.000 3.793 0.025 H3 #17 C2 #2 2.514 1.514 2.209 -0.695 0.000 3.793 0.025 H3 #17 C4 #4 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H4 #18 N1 #1 2.780 0.167 0.427 -0.260 0.000 3.450 0.032 H4 #18 C6 #6 2.782 0.509 0.874 -0.365 0.000 3.793 0.025 H5 #19 N3 #3 3.263 -0.030 0.057 -0.087 0.000 3.409 0.033 H5 #19 C4 #4 2.875 0.332 0.628 -0.296 0.000 3.793 0.025 H5 #19 C8 #8 3.206 0.005 0.129 -0.124 0.000 3.633 0.027 H5 #19 C12 #12 2.936 0.117 0.328 -0.211 0.000 3.599 0.028 H5 #19 H1 #15 2.317 0.193 0.409 -0.216 0.000 2.970 0.022 H6 #20 C4 #4 3.251 -0.029 0.056 -0.084 13.344 3.403 0.031 H6 #20 C6 #6 2.899 0.046 0.224 -0.178 12.813 3.403 0.031 H7 #21 C4 #4 3.279 0.021 0.148 -0.127 5.364 3.793 0.025 H7 #21 C5 #5 3.729 -0.024 0.031 -0.055 1.542 3.793 0.025 H7 #21 C6 #6 3.281 0.020 0.147 -0.126 4.599 3.793 0.025 H7 #21 C12 #12 2.618 0.642 1.082 -0.440 6.834 3.599 0.028 H7 #21 H3 #17 2.219 0.352 0.637 -0.284 0.000 2.970 0.022 H8 #22 C4 #4 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H8 #22 C8 #8 2.594 0.781 1.266 -0.485 0.000 3.633 0.027 H8 #22 O10 #10 2.544 0.353 0.728 -0.376 0.000 3.280 0.036 H9 #23 C5 #5 2.655 0.280 0.593 -0.313 4.309 3.403 0.031 H9 #23 H2 #16 2.306 0.068 0.214 -0.146 0.000 2.792 0.021 H9 #23 H4 #18 2.692 -0.020 0.033 -0.054 0.000 2.792 0.021 H9 #23 H6 #20 2.407 -0.013 0.061 -0.074 20.004 2.614 0.022 H5L #24 N3 #3 3.261 -0.030 0.058 -0.088 0.000 3.409 0.033 H5L #24 C4 #4 2.876 0.331 0.626 -0.295 0.000 3.793 0.025 H5L #24 C8 #8 3.197 0.008 0.134 -0.126 0.000 3.633 0.027 H5L #24 C12 #12 2.934 0.118 0.329 -0.211 0.000 3.599 0.028 H5L #24 H1 #15 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H1L #25 C2 #2 3.117 0.088 0.264 -0.176 0.000 3.793 0.025 H1L #25 C4 #4 2.766 0.544 0.922 -0.378 0.000 3.793 0.025 H1L #25 N9 #9 3.118 0.013 0.155 -0.142 0.000 3.563 0.030 H1L #25 C11 #11 2.901 0.146 0.374 -0.228 0.000 3.599 0.028 H1L #25 H5 #19 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H1L #25 H5L #24 2.322 0.187 0.400 -0.213 0.000 2.970 0.022 H4L #26 N1 #1 2.796 0.150 0.401 -0.250 0.000 3.450 0.032 H4L #26 C2 #2 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H4L #26 C5 #5 4.034 -0.022 0.011 -0.033 0.000 3.793 0.025 H4L #26 C6 #6 2.768 0.540 0.917 -0.377 0.000 3.793 0.025 H4L #26 H9 #23 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FAJWIW : 4,6-DIMETHOXY-1,3,5-TRIAZIN-2(1H)-ONE 9909908411 MOL halgren O E = -217.9247 G = 6.54E-07 MMFF94S New Structure Name/Conformational Index: FAJWIW RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 N1 #4 10 N3 #5 9 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 1 C4 #10 3 C6 #11 3 H1 #12 28 H11 #13 5 H12 #14 5 H13 #15 5 H31 #16 5 H32 #17 5 H33 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=N O2 #2 O=CN O3 #3 OC=N N1 #4 NC=O N3 #5 N=C N5 #6 N=C C1 #7 CR C2 #8 CONN C3 #9 CR C4 #10 C=N C6 #11 C=N H1 #12 HNCO H11 #13 HC H12 #14 HC H13 #15 HC H31 #16 HC H32 #17 HC H33 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.430 O2 #2 -0.570 O3 #3 -0.430 N1 #4 -0.490 N3 #5 -0.661 N5 #6 -0.661 C1 #7 0.280 C2 #8 0.841 C3 #9 0.280 C4 #10 0.811 C6 #11 0.660 H1 #12 0.370 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N3 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C6 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -217.92465 Bond Stretching 0.80672 Angle Bending 7.96606 Out-of-Plane Bending 0.00000 Stretch-Bend -0.30039 Bond Torsion Rotatable Bonds 1.68553 Ring Bonds 0.82700 Total Torsion 2.51253 Nonbonded vdW Repulsion 31.87106 vdW Attraction -14.47331 Net vdW 17.39774 Electrostatic -246.30730 RMS gradient = 2.94E-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 ---------------------------------------------------------------------------------------- O1 #1 C1 #7 6 1 0 1.430 1.418 0.012 0.050 5.047 O1 #1 C4 #10 6 3 0 1.355 1.355 0.000 0.000 5.801 O2 #2 C2 #8 7 3 0 1.227 1.222 0.005 0.023 12.950 O3 #3 C3 #9 6 1 0 1.433 1.418 0.015 0.075 5.047 O3 #3 C6 #11 6 3 0 1.352 1.355 -0.003 0.004 5.801 N1 #4 C2 #8 10 3 0 1.353 1.369 -0.016 0.107 5.829 N1 #4 C6 #11 10 3 0 1.340 1.369 -0.029 0.366 5.829 N1 #4 H1 #12 10 28 0 1.006 1.015 -0.009 0.043 6.663 N3 #5 C2 #8 9 3 1 1.359 1.364 -0.005 0.010 6.273 N3 #5 C4 #10 9 3 0 1.284 1.290 -0.006 0.025 10.077 N5 #6 C4 #10 9 3 1 1.357 1.364 -0.007 0.025 6.273 N5 #6 C6 #11 9 3 0 1.280 1.290 -0.010 0.077 10.077 C1 #7 H11 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #7 H12 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #7 H13 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #9 H31 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #9 H32 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #9 H33 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8067 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 1 6 3 0 116.189 108.055 8.134 1.263 0.923 C3 O3 #3 C6 1 6 3 0 115.904 108.055 7.849 1.178 0.923 C2 N1 #4 C6 3 10 3 0 119.772 120.274 -0.502 0.004 0.709 C2 N1 #4 H1 3 10 28 0 118.891 120.277 -1.386 0.024 0.575 C6 N1 #4 H1 3 10 28 0 121.336 120.277 1.059 0.014 0.575 C2 N3 #5 C4 3 9 3 1 117.812 111.488 6.324 1.009 1.204 C4 N5 #6 C6 3 9 3 1 114.881 111.488 3.393 0.297 1.204 O1 C1 #7 H11 6 1 5 0 110.544 108.577 1.967 0.065 0.781 O1 C1 #7 H12 6 1 5 0 110.548 108.577 1.971 0.066 0.781 O1 C1 #7 H13 6 1 5 0 107.935 108.577 -0.642 0.007 0.781 H11 C1 #7 H12 5 1 5 0 110.986 108.836 2.150 0.052 0.516 H11 C1 #7 H13 5 1 5 0 108.361 108.836 -0.475 0.003 0.516 H12 C1 #7 H13 5 1 5 0 108.363 108.836 -0.473 0.003 0.516 O2 C2 #8 N1 7 3 10 0 119.365 127.152 -7.787 1.271 0.907 O2 C2 #8 N3 7 3 9 1 122.727 127.084 -4.357 0.492 1.147 N1 C2 #8 N3 10 3 9 1 117.908 116.608 1.300 0.042 1.154 O3 C3 #9 H31 6 1 5 0 107.907 108.577 -0.670 0.008 0.781 O3 C3 #9 H32 6 1 5 0 110.468 108.577 1.891 0.060 0.781 O3 C3 #9 H33 6 1 5 0 110.468 108.577 1.891 0.060 0.781 H31 C3 #9 H32 5 1 5 0 108.450 108.836 -0.386 0.002 0.516 H31 C3 #9 H33 5 1 5 0 108.454 108.836 -0.382 0.002 0.516 H32 C3 #9 H33 5 1 5 0 110.994 108.836 2.158 0.052 0.516 O1 C4 #10 N3 6 3 9 0 122.854 119.478 3.376 0.311 1.275 O1 C4 #10 N5 6 3 9 1 111.007 111.868 -0.861 0.023 1.416 N3 C4 #10 N5 9 3 9 1 126.139 120.094 6.045 0.859 1.119 O3 C6 #11 N1 6 3 10 0 112.264 112.187 0.077 0.000 1.405 O3 C6 #11 N5 6 3 9 0 124.249 119.478 4.771 0.615 1.275 N1 C6 #11 N5 10 3 9 0 123.487 120.697 2.790 0.185 1.105 TOTAL ANGLE STRAIN ENERGY = 7.9661 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 1 6 3 0 116.189 8.134 0.012 -0.037 -0.153 C4 O1 #1 C1 3 6 1 0 116.189 8.134 0.000 -0.001 0.252 C3 O3 #3 C6 1 6 3 0 115.904 7.849 0.015 -0.044 -0.153 C6 O3 #3 C3 3 6 1 0 115.904 7.849 -0.003 -0.015 0.252 C2 N1 #4 C6 3 10 3 0 119.772 -0.502 -0.016 -0.004 -0.219 C6 N1 #4 C2 3 10 3 0 119.772 -0.502 -0.029 -0.008 -0.219 C2 N1 #4 H1 3 10 28 0 118.891 -1.386 -0.016 0.007 0.137 H1 N1 #4 C2 28 10 3 0 118.891 -1.386 -0.009 0.002 0.066 C6 N1 #4 H1 3 10 28 0 121.336 1.059 -0.029 -0.010 0.137 H1 N1 #4 C6 28 10 3 0 121.336 1.059 -0.009 -0.002 0.066 C2 N3 #5 C4 3 9 3 1 117.812 6.324 -0.005 -0.022 0.300 C4 N3 #5 C2 3 9 3 1 117.812 6.324 -0.006 -0.028 0.300 C4 N5 #6 C6 3 9 3 1 114.881 3.393 -0.007 -0.019 0.300 C6 N5 #6 C4 3 9 3 1 114.881 3.393 -0.010 -0.026 0.300 O1 C1 #7 H11 6 1 5 0 110.544 1.967 0.012 0.026 0.436 H11 C1 #7 O1 5 1 6 0 110.544 1.967 0.001 0.000 0.013 O1 C1 #7 H12 6 1 5 0 110.548 1.971 0.012 0.026 0.436 H12 C1 #7 O1 5 1 6 0 110.548 1.971 0.001 0.000 0.013 O1 C1 #7 H13 6 1 5 0 107.935 -0.642 0.012 -0.008 0.436 H13 C1 #7 O1 5 1 6 0 107.935 -0.642 0.001 0.000 0.013 H11 C1 #7 H12 5 1 5 0 110.986 2.150 0.001 0.001 0.115 H12 C1 #7 H11 5 1 5 0 110.986 2.150 0.001 0.001 0.115 H11 C1 #7 H13 5 1 5 0 108.361 -0.475 0.001 0.000 0.115 H13 C1 #7 H11 5 1 5 0 108.361 -0.475 0.001 0.000 0.115 H12 C1 #7 H13 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 H13 C1 #7 H12 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 O2 C2 #8 N1 7 3 10 0 119.365 -7.787 0.005 -0.075 0.771 N1 C2 #8 O2 10 3 7 0 119.365 -7.787 -0.016 0.108 0.353 O2 C2 #8 N3 7 3 9 2 122.727 -4.357 0.005 -0.016 0.300 N3 C2 #8 O2 9 3 7 2 122.727 -4.357 -0.005 0.015 0.300 N1 C2 #8 N3 10 3 9 1 117.908 1.300 -0.016 -0.015 0.300 N3 C2 #8 N1 9 3 10 1 117.908 1.300 -0.005 -0.005 0.300 O3 C3 #9 H31 6 1 5 0 107.907 -0.670 0.015 -0.011 0.436 H31 C3 #9 O3 5 1 6 0 107.907 -0.670 0.000 0.000 0.013 O3 C3 #9 H32 6 1 5 0 110.468 1.891 0.015 0.030 0.436 H32 C3 #9 O3 5 1 6 0 110.468 1.891 0.001 0.000 0.013 O3 C3 #9 H33 6 1 5 0 110.468 1.891 0.015 0.030 0.436 H33 C3 #9 O3 5 1 6 0 110.468 1.891 0.001 0.000 0.013 H31 C3 #9 H32 5 1 5 0 108.450 -0.386 0.000 0.000 0.115 H32 C3 #9 H31 5 1 5 0 108.450 -0.386 0.001 0.000 0.115 H31 C3 #9 H33 5 1 5 0 108.454 -0.382 0.000 0.000 0.115 H33 C3 #9 H31 5 1 5 0 108.454 -0.382 0.001 0.000 0.115 H32 C3 #9 H33 5 1 5 0 110.994 2.158 0.001 0.001 0.115 H33 C3 #9 H32 5 1 5 0 110.994 2.158 0.001 0.001 0.115 O1 C4 #10 N3 6 3 9 0 122.854 3.376 0.000 0.000 0.300 N3 C4 #10 O1 9 3 6 0 122.854 3.376 -0.006 -0.015 0.300 O1 C4 #10 N5 6 3 9 2 111.007 -0.861 0.000 0.000 0.300 N5 C4 #10 O1 9 3 6 2 111.007 -0.861 -0.007 0.005 0.300 N3 C4 #10 N5 9 3 9 1 126.139 6.045 -0.006 -0.026 0.300 N5 C4 #10 N3 9 3 9 1 126.139 6.045 -0.007 -0.034 0.300 O3 C6 #11 N1 6 3 10 0 112.264 0.077 -0.003 0.000 0.300 N1 C6 #11 O3 10 3 6 0 112.264 0.077 -0.029 -0.002 0.300 O3 C6 #11 N5 6 3 9 0 124.249 4.771 -0.003 -0.011 0.300 N5 C6 #11 O3 9 3 6 0 124.249 4.771 -0.010 -0.037 0.300 N1 C6 #11 N5 10 3 9 0 123.487 2.790 -0.029 -0.060 0.300 N5 C6 #11 N1 9 3 10 0 123.487 2.790 -0.010 -0.021 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3004 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #12 3 10 3 28 0.000 0.000 0.015 C2 N1 H1 C6 #11 3 10 28 3 0.000 0.000 0.015 C6 N1 H1 C2 #8 3 10 28 3 0.000 0.000 0.015 O2 C2 N1 N3 #5 7 3 10 9 0.000 0.000 0.130 O2 C2 N3 N1 #4 7 3 9 10 0.000 0.000 0.130 N1 C2 N3 O2 #2 10 3 9 7 0.000 0.000 0.130 O1 C4 N3 N5 #6 6 3 9 9 0.000 0.000 0.130 O1 C4 N5 N3 #5 6 3 9 9 0.000 0.000 0.130 N3 C4 N5 O1 #1 9 3 9 6 0.000 0.000 0.130 O3 C6 N1 N5 #6 6 3 10 9 0.000 0.000 0.130 O3 C6 N5 N1 #4 6 3 9 10 0.000 0.000 0.130 N1 C6 N5 O3 #3 10 3 9 6 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #10 N3 #5 C2 6 3 9 3 0 179.999 0.000 0.000 16.000 0.000 O1 C4 #10 N5 #6 C6 6 3 9 3 1 179.997 0.000 0.000 1.800 0.000 O2 C2 #8 N1 #4 C6 7 3 10 3 0 179.999 0.000 0.733 -0.543 -0.163 O2 C2 #8 N1 #4 H1 7 3 10 28 0 0.004 0.827 1.168 4.857 -0.341 O2 C2 #8 N3 #5 C4 7 3 9 3 1 -179.998 0.000 0.000 1.800 0.000 O3 C6 #11 N1 #4 C2 6 3 10 3 0 -179.997 0.000 0.000 6.000 0.000 O3 C6 #11 N1 #4 H1 6 3 10 28 0 -0.002 0.000 0.000 6.000 0.000 O3 C6 #11 N5 #6 C4 6 3 9 3 0 179.999 0.000 0.000 16.000 0.000 N1 C2 #8 N3 #5 C4 10 3 9 3 1 0.006 0.000 0.000 1.800 0.000 N1 C6 #11 O3 #3 C3 10 3 6 1 0 -179.999 0.000 0.000 5.500 0.000 N1 C6 #11 N5 #6 C4 10 3 9 3 0 0.002 0.000 0.000 16.000 0.000 N3 C2 #8 N1 #4 C6 9 3 10 3 2 -0.004 0.000 0.000 6.000 0.000 N3 C2 #8 N1 #4 H1 9 3 10 28 2 -179.999 0.000 0.000 6.000 0.000 N3 C4 #10 O1 #1 C1 9 3 6 1 0 -0.002 0.000 0.000 5.500 0.000 N3 C4 #10 N5 #6 C6 9 3 9 3 1 -0.001 0.000 0.000 1.800 0.000 N5 C4 #10 O1 #1 C1 9 3 6 1 2 180.000 0.000 0.000 5.500 0.000 N5 C4 #10 N3 #5 C2 9 3 9 3 0 -0.003 0.000 0.000 16.000 0.000 N5 C6 #11 O3 #3 C3 9 3 6 1 0 0.004 0.000 0.000 5.500 0.000 N5 C6 #11 N1 #4 C2 9 3 10 3 0 0.000 0.000 0.000 6.000 0.000 N5 C6 #11 N1 #4 H1 9 3 10 28 0 179.995 0.000 0.000 6.000 0.000 C4 O1 #1 C1 #7 H11 3 6 1 5 0 -61.647 0.421 0.572 0.000 -0.304 C4 O1 #1 C1 #7 H12 3 6 1 5 0 61.647 0.421 0.572 0.000 -0.304 C4 O1 #1 C1 #7 H13 3 6 1 5 0 -179.998 0.000 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H31 3 6 1 5 0 -179.999 0.000 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H32 3 6 1 5 0 -61.600 0.421 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H33 3 6 1 5 0 61.596 0.422 0.572 0.000 -0.304 TOTAL TORSION STRAIN ENERGY = 2.5125 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -227.224 17.398 31.871 -14.473 -246.307 1.686 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.942 -0.065 0.036 -0.101 17.527 3.742 0.071 N3 #5 O3 #3 4.001 -0.060 0.025 -0.084 23.298 3.682 0.073 N5 #6 O2 #2 3.947 -0.060 0.027 -0.087 31.305 3.655 0.072 C1 #7 N3 #5 2.690 2.617 4.059 -1.442 -16.821 3.867 0.069 C1 #7 N5 #6 3.551 -0.040 0.202 -0.242 -12.799 3.867 0.069 C2 #8 O1 #1 3.538 -0.049 0.164 -0.214 -25.101 3.799 0.067 C2 #8 O3 #3 3.501 -0.042 0.187 -0.229 -25.362 3.799 0.067 C2 #8 N5 #6 2.721 2.478 3.870 -1.393 -49.972 3.892 0.069 C2 #8 C1 #7 4.050 -0.066 0.051 -0.117 19.074 3.961 0.068 C3 #9 N1 #4 3.546 -0.026 0.240 -0.266 -9.502 3.914 0.070 C3 #9 N5 #6 2.708 2.439 3.822 -1.383 -16.713 3.867 0.069 C4 #10 O2 #2 3.402 -0.018 0.241 -0.259 -33.350 3.776 0.066 C4 #10 O3 #3 3.512 -0.044 0.180 -0.224 -24.383 3.799 0.067 C4 #10 N1 #4 2.593 4.582 6.640 -2.058 -37.453 3.938 0.070 C4 #10 C3 #9 4.062 -0.066 0.049 -0.115 18.339 3.961 0.068 C6 #11 O1 #1 3.399 -0.009 0.268 -0.277 -20.494 3.799 0.067 C6 #11 O2 #2 3.443 -0.031 0.209 -0.240 -26.826 3.776 0.066 C6 #11 N3 #5 2.655 3.196 4.821 -1.625 -40.162 3.892 0.069 C6 #11 C1 #7 4.583 -0.042 0.010 -0.052 13.246 3.961 0.068 H1 #12 O2 #2 2.448 -0.019 0.018 -0.038 -21.026 2.443 0.019 H1 #12 O3 #3 2.408 -0.019 0.026 -0.044 -16.122 2.469 0.019 H1 #12 C4 #10 3.598 -0.026 0.011 -0.037 27.313 3.299 0.033 H11 #13 N3 #5 2.689 0.333 0.670 -0.337 0.000 3.489 0.031 H11 #13 C4 #10 2.676 0.538 0.935 -0.397 0.000 3.633 0.027 H12 #14 N3 #5 2.689 0.333 0.670 -0.337 0.000 3.489 0.031 H12 #14 C4 #10 2.676 0.538 0.935 -0.397 0.000 3.633 0.027 H13 #15 N3 #5 3.765 -0.026 0.012 -0.038 0.000 3.489 0.031 H13 #15 C4 #10 3.268 -0.007 0.103 -0.109 0.000 3.633 0.027 H31 #16 N5 #6 3.782 -0.026 0.011 -0.037 0.000 3.489 0.031 H31 #16 C6 #11 3.265 -0.006 0.104 -0.110 0.000 3.633 0.027 H32 #17 N5 #6 2.706 0.303 0.627 -0.324 0.000 3.489 0.031 H32 #17 C6 #11 2.671 0.552 0.954 -0.402 0.000 3.633 0.027 H33 #18 N5 #6 2.706 0.304 0.627 -0.324 0.000 3.489 0.031 H33 #18 C6 #11 2.671 0.552 0.954 -0.402 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FAMYUN : CESIUM TRIS(N-BROMOSUCCINIMIDE) BROMATE 9909908411 MOL halgren O E = -20.3063 G = 8.38E-07 MMFF94S New Structure Name/Conformational Index: FAMYUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 N1 #2 10 C2 #3 3 O2 #4 7 C3 #5 1 C4 #6 1 C5 #7 3 O5 #8 7 H31 #9 5 H32 #10 5 H41 #11 5 H42 #12 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR N1 #2 NC=O C2 #3 C=ON O2 #4 O=CN C3 #5 CR C4 #6 CR C5 #7 C=ON O5 #8 O=CN H31 #9 HC H32 #10 HC H41 #11 HC H42 #12 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 0.006 N1 #2 -0.126 C2 #3 0.569 O2 #4 -0.570 C3 #5 0.061 C4 #6 0.061 C5 #7 0.569 O5 #8 -0.570 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 N1 #2 0.000 C2 #3 0.000 O2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O5 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -20.30626 Bond Stretching 0.09656 Angle Bending 2.87356 Out-of-Plane Bending 0.00000 Stretch-Bend -0.15377 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 2.93198 Total Torsion 2.93198 Nonbonded vdW Repulsion 8.68330 vdW Attraction -6.71416 Net vdW 1.96913 Electrostatic -28.02373 RMS gradient = 3.50E-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 ---------------------------------------------------------------------------------------- BR1 #1 N1 #2 13 10 0 1.868 1.878 -0.010 0.025 3.110 N1 #2 C2 #3 10 3 0 1.366 1.369 -0.003 0.004 5.829 N1 #2 C5 #7 10 3 0 1.366 1.369 -0.003 0.004 5.829 C2 #3 O2 #4 3 7 0 1.223 1.222 0.001 0.000 12.950 C2 #3 C3 #5 3 1 0 1.500 1.492 0.008 0.020 4.190 C3 #5 C4 #6 1 1 0 1.516 1.508 0.008 0.022 4.258 C3 #5 H31 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H32 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 C5 #7 1 3 0 1.500 1.492 0.008 0.020 4.190 C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H42 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 O5 #8 3 7 0 1.223 1.222 0.001 0.000 12.950 TOTAL BOND STRAIN ENERGY = 0.0966 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- BR1 N1 #2 C2 13 10 3 0 123.225 118.867 4.358 0.403 0.998 BR1 N1 #2 C5 13 10 3 0 123.226 118.867 4.359 0.403 0.998 C2 N1 #2 C5 3 10 3 0 113.549 120.274 -6.725 0.736 0.709 N1 C2 #3 O2 10 3 7 0 128.139 127.152 0.987 0.019 0.907 N1 C2 #3 C3 10 3 1 0 108.381 112.735 -4.354 0.421 0.984 O2 C2 #3 C3 7 3 1 0 123.480 124.410 -0.930 0.018 0.938 C2 C3 #5 C4 3 1 1 0 104.842 107.517 -2.675 0.124 0.777 C2 C3 #5 H31 3 1 5 0 109.805 108.385 1.420 0.028 0.650 C2 C3 #5 H32 3 1 5 0 109.798 108.385 1.413 0.028 0.650 C4 C3 #5 H31 1 1 5 0 111.469 110.549 0.920 0.012 0.636 C4 C3 #5 H32 1 1 5 0 111.470 110.549 0.921 0.012 0.636 H31 C3 #5 H32 5 1 5 0 109.369 108.836 0.533 0.003 0.516 C3 C4 #6 C5 1 1 3 0 104.845 107.517 -2.672 0.124 0.777 C3 C4 #6 H41 1 1 5 0 111.463 110.549 0.914 0.012 0.636 C3 C4 #6 H42 1 1 5 0 111.467 110.549 0.918 0.012 0.636 C5 C4 #6 H41 3 1 5 0 109.811 108.385 1.426 0.029 0.650 C5 C4 #6 H42 3 1 5 0 109.803 108.385 1.418 0.028 0.650 H41 C4 #6 H42 5 1 5 0 109.366 108.836 0.530 0.003 0.516 N1 C5 #7 C4 10 3 1 0 108.384 112.735 -4.351 0.421 0.984 N1 C5 #7 O5 10 3 7 0 128.141 127.152 0.989 0.019 0.907 C4 C5 #7 O5 1 3 7 0 123.475 124.410 -0.935 0.018 0.938 TOTAL ANGLE STRAIN ENERGY = 2.8736 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- BR1 N1 #2 C2 13 10 3 0 123.225 4.358 -0.010 -0.057 0.500 C2 N1 #2 BR1 3 10 13 0 123.225 4.358 -0.003 -0.010 0.300 BR1 N1 #2 C5 13 10 3 0 123.226 4.359 -0.010 -0.057 0.500 C5 N1 #2 BR1 3 10 13 0 123.226 4.359 -0.003 -0.010 0.300 C2 N1 #2 C5 3 10 3 0 113.549 -6.725 -0.003 -0.012 -0.219 C5 N1 #2 C2 3 10 3 0 113.549 -6.725 -0.003 -0.012 -0.219 N1 C2 #3 O2 10 3 7 0 128.139 0.987 -0.003 -0.003 0.353 O2 C2 #3 N1 7 3 10 0 128.139 0.987 0.001 0.001 0.771 N1 C2 #3 C3 10 3 1 0 108.381 -4.354 -0.003 0.025 0.732 C3 C2 #3 N1 1 3 10 0 108.381 -4.354 0.008 -0.020 0.223 O2 C2 #3 C3 7 3 1 0 123.480 -0.930 0.001 -0.001 0.856 C3 C2 #3 O2 1 3 7 0 123.480 -0.930 0.008 -0.003 0.154 C2 C3 #5 C4 3 1 1 0 104.842 -2.675 0.008 -0.005 0.092 C4 C3 #5 C2 1 1 3 0 104.842 -2.675 0.008 -0.012 0.211 C2 C3 #5 H31 3 1 5 0 109.805 1.420 0.008 0.005 0.157 H31 C3 #5 C2 5 1 3 0 109.805 1.420 0.001 0.000 0.115 C2 C3 #5 H32 3 1 5 0 109.798 1.413 0.008 0.005 0.157 H32 C3 #5 C2 5 1 3 0 109.798 1.413 0.001 0.000 0.115 C4 C3 #5 H31 1 1 5 0 111.469 0.920 0.008 0.004 0.227 H31 C3 #5 C4 5 1 1 0 111.469 0.920 0.001 0.000 0.070 C4 C3 #5 H32 1 1 5 0 111.470 0.921 0.008 0.004 0.227 H32 C3 #5 C4 5 1 1 0 111.470 0.921 0.001 0.000 0.070 H31 C3 #5 H32 5 1 5 0 109.369 0.533 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 109.369 0.533 0.001 0.000 0.115 C3 C4 #6 C5 1 1 3 0 104.845 -2.672 0.008 -0.012 0.211 C5 C4 #6 C3 3 1 1 0 104.845 -2.672 0.008 -0.005 0.092 C3 C4 #6 H41 1 1 5 0 111.463 0.914 0.008 0.004 0.227 H41 C4 #6 C3 5 1 1 0 111.463 0.914 0.001 0.000 0.070 C3 C4 #6 H42 1 1 5 0 111.467 0.918 0.008 0.004 0.227 H42 C4 #6 C3 5 1 1 0 111.467 0.918 0.001 0.000 0.070 C5 C4 #6 H41 3 1 5 0 109.811 1.426 0.008 0.005 0.157 H41 C4 #6 C5 5 1 3 0 109.811 1.426 0.001 0.000 0.115 C5 C4 #6 H42 3 1 5 0 109.803 1.418 0.008 0.005 0.157 H42 C4 #6 C5 5 1 3 0 109.803 1.418 0.001 0.000 0.115 H41 C4 #6 H42 5 1 5 0 109.366 0.530 0.001 0.000 0.115 H42 C4 #6 H41 5 1 5 0 109.366 0.530 0.001 0.000 0.115 N1 C5 #7 C4 10 3 1 0 108.384 -4.351 -0.003 0.025 0.732 C4 C5 #7 N1 1 3 10 0 108.384 -4.351 0.008 -0.020 0.223 N1 C5 #7 O5 10 3 7 0 128.141 0.989 -0.003 -0.003 0.353 O5 C5 #7 N1 7 3 10 0 128.141 0.989 0.001 0.001 0.771 C4 C5 #7 O5 1 3 7 0 123.475 -0.935 0.008 -0.003 0.154 O5 C5 #7 C4 7 3 1 0 123.475 -0.935 0.001 -0.001 0.856 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1538 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- BR1 N1 C2 C5 #7 13 10 3 3 0.000 0.000 0.015 BR1 N1 C5 C2 #3 13 10 3 3 0.000 0.000 0.015 C2 N1 C5 BR1 #1 3 10 3 13 0.000 0.000 0.015 N1 C2 O2 C3 #5 10 3 7 1 0.000 0.000 0.129 N1 C2 C3 O2 #4 10 3 1 7 0.000 0.000 0.129 O2 C2 C3 N1 #2 7 3 1 10 0.000 0.000 0.129 N1 C5 C4 O5 #8 10 3 1 7 0.000 0.000 0.129 N1 C5 O5 C4 #6 10 3 7 1 0.000 0.000 0.129 C4 C5 O5 N1 #2 1 3 7 10 0.000 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 N1 #2 C2 #3 O2 13 10 3 7 0 -0.001 0.000 0.000 6.000 0.000 BR1 N1 #2 C2 #3 C3 13 10 3 1 0 -179.998 0.000 0.000 6.000 0.000 BR1 N1 #2 C5 #7 C4 13 10 3 1 0 179.999 0.000 0.000 6.000 0.000 BR1 N1 #2 C5 #7 O5 13 10 3 7 0 0.003 0.000 0.000 6.000 0.000 N1 C2 #3 C3 #5 C4 10 3 1 1 5 -0.002 0.000 0.000 0.000 0.000 N1 C2 #3 C3 #5 H31 10 3 1 5 0 119.857 0.899 -0.687 1.244 0.136 N1 C2 #3 C3 #5 H32 10 3 1 5 0 -119.858 0.899 -0.687 1.244 0.136 N1 C5 #7 C4 #6 C3 10 3 1 1 5 0.000 0.000 0.000 0.000 0.000 N1 C5 #7 C4 #6 H41 10 3 1 5 0 -119.857 0.899 -0.687 1.244 0.136 N1 C5 #7 C4 #6 H42 10 3 1 5 0 119.857 0.899 -0.687 1.244 0.136 C2 N1 #2 C5 #7 C4 3 10 3 1 5 -0.001 0.000 0.000 6.000 0.000 C2 N1 #2 C5 #7 O5 3 10 3 7 0 -179.998 0.000 0.733 -0.543 -0.163 C2 C3 #5 C4 #6 C5 3 1 1 3 5 0.002 1.700 0.200 -0.800 1.500 C2 C3 #5 C4 #6 H41 3 1 1 5 0 118.749 -0.022 -0.256 0.058 0.000 C2 C3 #5 C4 #6 H42 3 1 1 5 0 -118.739 -0.022 -0.256 0.058 0.000 O2 C2 #3 N1 #2 C5 7 3 10 3 0 179.999 0.000 0.733 -0.543 -0.163 O2 C2 #3 C3 #5 C4 7 3 1 1 0 -179.999 0.000 0.825 0.139 0.325 O2 C2 #3 C3 #5 H31 7 3 1 5 0 -60.140 -0.565 0.659 -1.407 0.308 O2 C2 #3 C3 #5 H32 7 3 1 5 0 60.145 -0.565 0.659 -1.407 0.308 C3 C2 #3 N1 #2 C5 1 3 10 3 5 0.002 0.000 0.000 6.000 0.000 C3 C4 #6 C5 #7 O5 1 1 3 7 0 179.996 0.000 0.825 0.139 0.325 C5 C4 #6 C3 #5 H31 3 1 1 5 0 -118.741 -0.022 -0.256 0.058 0.000 C5 C4 #6 C3 #5 H32 3 1 1 5 0 118.736 -0.022 -0.256 0.058 0.000 O5 C5 #7 C4 #6 H41 7 3 1 5 0 60.140 -0.565 0.659 -1.407 0.308 O5 C5 #7 C4 #6 H42 7 3 1 5 0 -60.147 -0.565 0.659 -1.407 0.308 H31 C3 #5 C4 #6 H41 5 1 1 5 0 0.006 0.598 0.284 -1.386 0.314 H31 C3 #5 C4 #6 H42 5 1 1 5 0 122.519 -0.607 0.284 -1.386 0.314 H32 C3 #5 C4 #6 H41 5 1 1 5 0 -122.517 -0.607 0.284 -1.386 0.314 H32 C3 #5 C4 #6 H42 5 1 1 5 0 -0.005 0.598 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.9320 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -26.055 1.969 8.683 -6.714 -28.024 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 BR1 #1 3.201 0.865 2.065 -1.200 -0.262 4.013 0.138 C3 #5 BR1 #1 4.136 -0.156 0.166 -0.322 0.022 4.157 0.156 C4 #6 BR1 #1 4.136 -0.156 0.166 -0.322 0.022 4.157 0.156 C4 #6 O2 #4 3.570 -0.060 0.122 -0.182 -2.392 3.747 0.067 C5 #7 O2 #4 3.466 -0.037 0.192 -0.230 -22.976 3.776 0.066 O5 #8 BR1 #1 3.201 0.864 2.064 -1.200 -0.262 4.013 0.138 O5 #8 C2 #3 3.466 -0.037 0.192 -0.230 -22.975 3.776 0.066 O5 #8 C3 #5 3.570 -0.060 0.122 -0.182 -2.392 3.747 0.067 H31 #9 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H31 #9 O2 #4 2.745 0.087 0.317 -0.230 0.000 3.280 0.036 H31 #9 C5 #7 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H32 #10 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H32 #10 O2 #4 2.745 0.087 0.317 -0.230 0.000 3.280 0.036 H32 #10 C5 #7 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H41 #11 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H41 #11 C2 #3 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H41 #11 O5 #8 2.745 0.087 0.317 -0.230 0.000 3.280 0.036 H41 #11 H31 #9 2.317 0.192 0.408 -0.216 0.000 2.970 0.022 H41 #11 H32 #10 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022 H42 #12 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H42 #12 C2 #3 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H42 #12 O5 #8 2.745 0.087 0.317 -0.230 0.000 3.280 0.036 H42 #12 H31 #9 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022 H42 #12 H32 #10 2.317 0.192 0.408 -0.216 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FAPLUD : POTASSIUM 4,6-DIOXO-2-THIOXO-1,3,5,2LAMBDA-5--TRIAZAPHOSPHI 9909908411 MOL halgren O E = -389.0427 G = 3.49E-07 MMFF94S New Structure Name/Conformational Index: FAPLUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 N1 #2 10 N2 #3 10 N3 #4 10 C1 #5 3 C2 #6 3 S1 #7 72 O1 #8 32 O2 #9 7 O3 #10 7 H1 #11 28 H2 #12 28 H3 #13 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 N1 #2 NC=O N2 #3 NC=O N3 #4 NC=O C1 #5 CONN C2 #6 CONN S1 #7 SM O1 #8 O2P O2 #9 O=CN O3 #10 O=CN H1 #11 HNCO H2 #12 HNCO H3 #13 HNCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.389 N1 #2 -0.686 N2 #3 -0.686 N3 #4 -0.490 C1 #5 0.690 C2 #6 0.690 S1 #7 -0.927 O1 #8 -0.950 O2 #9 -0.570 O3 #10 -0.570 H1 #11 0.370 H2 #12 0.370 H3 #13 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 S1 #7 -0.500 O1 #8 -0.500 O2 #9 0.000 O3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -389.04269 Bond Stretching 3.27149 Angle Bending 9.47507 Out-of-Plane Bending 0.00898 Stretch-Bend -0.24715 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 3.35945 Total Torsion 3.35945 Nonbonded vdW Repulsion 10.43684 vdW Attraction -6.92924 Net vdW 3.50760 Electrostatic -408.41813 RMS gradient = 4.41E-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 ---------------------------------------------------------------------------------------- P1 #1 N1 #2 25 10 0 1.663 1.714 -0.051 0.788 3.820 P1 #1 N2 #3 25 10 0 1.663 1.714 -0.051 0.788 3.820 P1 #1 S1 #7 25 72 0 1.939 1.950 -0.011 0.036 3.744 P1 #1 O1 #8 25 32 0 1.503 1.510 -0.007 0.029 8.296 N1 #2 C2 #6 10 3 0 1.334 1.369 -0.035 0.551 5.829 N1 #2 H1 #11 10 28 0 1.003 1.015 -0.012 0.067 6.663 N2 #3 C1 #5 10 3 0 1.334 1.369 -0.035 0.553 5.829 N2 #3 H2 #12 10 28 0 1.003 1.015 -0.012 0.068 6.663 N3 #4 C1 #5 10 3 0 1.355 1.369 -0.014 0.088 5.829 N3 #4 C2 #6 10 3 0 1.355 1.369 -0.014 0.088 5.829 N3 #4 H3 #13 10 28 0 1.006 1.015 -0.009 0.043 6.663 C1 #5 O2 #9 3 7 0 1.232 1.222 0.010 0.087 12.950 C2 #6 O3 #10 3 7 0 1.232 1.222 0.010 0.085 12.950 TOTAL BOND STRAIN ENERGY = 3.2715 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 10 25 10 0 100.883 98.856 2.027 0.120 1.346 N1 P1 #1 S1 10 25 72 0 110.886 114.624 -3.738 0.321 1.021 N1 P1 #1 O1 10 25 32 0 106.910 110.640 -3.730 0.398 1.273 N2 P1 #1 S1 10 25 72 0 110.884 114.624 -3.740 0.321 1.021 N2 P1 #1 O1 10 25 32 0 106.916 110.640 -3.724 0.397 1.273 S1 P1 #1 O1 72 25 32 0 118.780 121.823 -3.043 0.218 1.050 P1 N1 #2 C2 25 10 3 0 126.851 122.157 4.694 0.371 0.794 P1 N1 #2 H1 25 10 28 0 115.587 122.785 -7.198 0.533 0.447 C2 N1 #2 H1 3 10 28 0 117.561 120.277 -2.716 0.095 0.575 P1 N2 #3 C1 25 10 3 0 126.848 122.157 4.691 0.370 0.794 P1 N2 #3 H2 25 10 28 0 115.580 122.785 -7.205 0.534 0.447 C1 N2 #3 H2 3 10 28 0 117.570 120.277 -2.707 0.094 0.575 C1 N3 #4 C2 3 10 3 0 128.584 120.274 8.310 1.011 0.709 C1 N3 #4 H3 3 10 28 0 115.669 120.277 -4.608 0.276 0.575 C2 N3 #4 H3 3 10 28 0 115.673 120.277 -4.604 0.276 0.575 N2 C1 #5 N3 10 3 10 0 118.322 114.923 3.399 0.399 1.612 N2 C1 #5 O2 10 3 7 0 121.471 127.152 -5.681 0.667 0.907 N3 C1 #5 O2 10 3 7 0 120.206 127.152 -6.946 1.006 0.907 N1 C2 #6 N3 10 3 10 0 118.315 114.923 3.392 0.397 1.612 N1 C2 #6 O3 10 3 7 0 121.475 127.152 -5.677 0.666 0.907 N3 C2 #6 O3 10 3 7 0 120.210 127.152 -6.942 1.005 0.907 TOTAL ANGLE STRAIN ENERGY = 9.4751 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 10 25 10 0 100.883 2.027 -0.051 -0.078 0.300 N2 P1 #1 N1 10 25 10 0 100.883 2.027 -0.051 -0.078 0.300 N1 P1 #1 S1 10 25 72 0 110.886 -3.738 -0.051 0.119 0.250 S1 P1 #1 N1 72 25 10 0 110.886 -3.738 -0.011 0.027 0.250 N1 P1 #1 O1 10 25 32 0 106.910 -3.730 -0.051 0.143 0.300 O1 P1 #1 N1 32 25 10 0 106.910 -3.730 -0.007 0.020 0.300 N2 P1 #1 S1 10 25 72 0 110.884 -3.740 -0.051 0.120 0.250 S1 P1 #1 N2 72 25 10 0 110.884 -3.740 -0.011 0.027 0.250 N2 P1 #1 O1 10 25 32 0 106.916 -3.724 -0.051 0.143 0.300 O1 P1 #1 N2 32 25 10 0 106.916 -3.724 -0.007 0.019 0.300 S1 P1 #1 O1 72 25 32 0 118.780 -3.043 -0.011 0.022 0.250 O1 P1 #1 S1 32 25 72 0 118.780 -3.043 -0.007 0.013 0.250 P1 N1 #2 C2 25 10 3 0 126.851 4.694 -0.051 -0.300 0.500 C2 N1 #2 P1 3 10 25 0 126.851 4.694 -0.035 -0.124 0.300 P1 N1 #2 H1 25 10 28 0 115.587 -7.198 -0.051 0.322 0.350 H1 N1 #2 P1 28 10 25 0 115.587 -7.198 -0.012 0.011 0.050 C2 N1 #2 H1 3 10 28 0 117.561 -2.716 -0.035 0.033 0.137 H1 N1 #2 C2 28 10 3 0 117.561 -2.716 -0.012 0.005 0.066 P1 N2 #3 C1 25 10 3 0 126.848 4.691 -0.051 -0.300 0.500 C1 N2 #3 P1 3 10 25 0 126.848 4.691 -0.035 -0.124 0.300 P1 N2 #3 H2 25 10 28 0 115.580 -7.205 -0.051 0.322 0.350 H2 N2 #3 P1 28 10 25 0 115.580 -7.205 -0.012 0.011 0.050 C1 N2 #3 H2 3 10 28 0 117.570 -2.707 -0.035 0.033 0.137 H2 N2 #3 C1 28 10 3 0 117.570 -2.707 -0.012 0.005 0.066 C1 N3 #4 C2 3 10 3 0 128.584 8.310 -0.014 0.065 -0.219 C2 N3 #4 C1 3 10 3 0 128.584 8.310 -0.014 0.065 -0.219 C1 N3 #4 H3 3 10 28 0 115.669 -4.608 -0.014 0.023 0.137 H3 N3 #4 C1 28 10 3 0 115.669 -4.608 -0.009 0.007 0.066 C2 N3 #4 H3 3 10 28 0 115.673 -4.604 -0.014 0.023 0.137 H3 N3 #4 C2 28 10 3 0 115.673 -4.604 -0.009 0.007 0.066 N2 C1 #5 N3 10 3 10 0 118.322 3.399 -0.035 -0.314 1.050 N3 C1 #5 N2 10 3 10 0 118.322 3.399 -0.014 -0.128 1.050 N2 C1 #5 O2 10 3 7 0 121.471 -5.681 -0.035 0.177 0.353 O2 C1 #5 N2 7 3 10 0 121.471 -5.681 0.010 -0.107 0.771 N3 C1 #5 O2 10 3 7 0 120.206 -6.946 -0.014 0.088 0.353 O2 C1 #5 N3 7 3 10 0 120.206 -6.946 0.010 -0.131 0.771 N1 C2 #6 N3 10 3 10 0 118.315 3.392 -0.035 -0.313 1.050 N3 C2 #6 N1 10 3 10 0 118.315 3.392 -0.014 -0.128 1.050 N1 C2 #6 O3 10 3 7 0 121.475 -5.677 -0.035 0.176 0.353 O3 C2 #6 N1 7 3 10 0 121.475 -5.677 0.010 -0.106 0.771 N3 C2 #6 O3 10 3 7 0 120.210 -6.942 -0.014 0.088 0.353 O3 C2 #6 N3 7 3 10 0 120.210 -6.942 0.010 -0.129 0.771 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2471 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C2 H1 #11 25 10 3 28 0.442 0.000 0.015 P1 N1 H1 C2 #6 25 10 28 3 -0.392 0.000 0.015 C2 N1 H1 P1 #1 3 10 28 25 0.399 0.000 0.015 P1 N2 C1 H2 #12 25 10 3 28 -0.446 0.000 0.015 P1 N2 H2 C1 #5 25 10 28 3 0.396 0.000 0.015 C1 N2 H2 P1 #1 3 10 28 25 -0.403 0.000 0.015 C1 N3 C2 H3 #13 3 10 3 28 -2.965 0.003 0.015 C1 N3 H3 C2 #6 3 10 28 3 2.571 0.002 0.015 C2 N3 H3 C1 #5 3 10 28 3 -2.571 0.002 0.015 N2 C1 N3 O2 #9 10 3 10 7 -0.303 0.000 0.113 N2 C1 O2 N3 #4 10 3 7 10 0.313 0.000 0.113 N3 C1 O2 N2 #3 10 3 7 10 -0.309 0.000 0.113 N1 C2 N3 O3 #10 10 3 10 7 0.302 0.000 0.113 N1 C2 O3 N3 #4 10 3 7 10 -0.312 0.000 0.113 N3 C2 O3 N1 #2 10 3 7 10 0.308 0.000 0.113 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 ------------------------------------------------------------------------------------------------------ P1 N1 #2 C2 #6 N3 25 10 3 10 0 -0.942 0.002 0.000 6.000 0.000 P1 N1 #2 C2 #6 O3 25 10 3 7 0 179.413 0.001 0.000 6.000 0.000 P1 N2 #3 C1 #5 N3 25 10 3 10 0 0.940 0.002 0.000 6.000 0.000 P1 N2 #3 C1 #5 O2 25 10 3 7 0 -179.415 0.001 0.000 6.000 0.000 N1 P1 #1 N2 #3 C1 10 25 10 3 0 -3.739 0.000 0.000 0.000 0.000 N1 P1 #1 N2 #3 H2 10 25 10 28 0 175.766 0.000 0.000 0.000 0.000 N1 C2 #6 N3 #4 C1 10 3 10 3 0 -3.323 0.020 0.000 6.000 0.000 N1 C2 #6 N3 #4 H3 10 3 10 28 0 179.967 0.000 0.000 3.706 1.254 N2 P1 #1 N1 #2 C2 10 25 10 3 0 3.740 0.000 0.000 0.000 0.000 N2 P1 #1 N1 #2 H1 10 25 10 28 0 -175.769 0.000 0.000 0.000 0.000 N2 C1 #5 N3 #4 C2 10 3 10 3 0 3.324 0.020 0.000 6.000 0.000 N2 C1 #5 N3 #4 H3 10 3 10 28 0 -179.966 0.000 0.000 3.706 1.254 N3 C1 #5 N2 #3 H2 10 3 10 28 0 -178.557 0.004 0.000 3.706 1.254 N3 C2 #6 N1 #2 H1 10 3 10 28 0 178.559 0.004 0.000 3.706 1.254 C1 N2 #3 P1 #1 S1 3 10 25 72 0 113.771 0.000 0.000 0.000 0.000 C1 N2 #3 P1 #1 O1 3 10 25 32 0 -115.336 0.000 0.000 0.000 0.000 C1 N3 #4 C2 #6 O3 3 10 3 7 0 176.327 -0.003 0.733 -0.543 -0.163 C2 N1 #2 P1 #1 S1 3 10 25 72 0 -113.769 0.000 0.000 0.000 0.000 C2 N1 #2 P1 #1 O1 3 10 25 32 0 115.341 0.000 0.000 0.000 0.000 C2 N3 #4 C1 #5 O2 3 10 3 7 0 -176.326 -0.003 0.733 -0.543 -0.163 S1 P1 #1 N1 #2 H1 72 25 10 28 0 66.721 0.000 0.000 0.000 0.000 S1 P1 #1 N2 #3 H2 72 25 10 28 0 -66.723 0.000 0.000 0.000 0.000 O1 P1 #1 N1 #2 H1 32 25 10 28 0 -64.169 0.000 0.000 0.000 0.000 O1 P1 #1 N2 #3 H2 32 25 10 28 0 64.169 0.000 0.000 0.000 0.000 O2 C1 #5 N2 #3 H2 7 3 10 28 0 1.088 0.829 1.168 4.857 -0.341 O2 C1 #5 N3 #4 H3 7 3 10 28 0 0.385 0.827 1.168 4.857 -0.341 O3 C2 #6 N1 #2 H1 7 3 10 28 0 -1.086 0.829 1.168 4.857 -0.341 O3 C2 #6 N3 #4 H3 7 3 10 28 0 -0.383 0.827 1.168 4.857 -0.341 TOTAL TORSION STRAIN ENERGY = 3.3594 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -404.911 3.508 10.437 -6.929 -408.418 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 P1 #1 2.977 1.211 2.569 -1.358 -56.006 3.816 0.136 C1 #5 N1 #2 2.835 1.797 2.962 -1.165 -40.856 3.938 0.070 C2 #6 N2 #3 2.836 1.796 2.961 -1.165 -40.854 3.938 0.070 S1 #7 N3 #4 4.320 -0.117 0.140 -0.257 34.530 4.379 0.118 S1 #7 C1 #5 3.991 -0.044 0.410 -0.454 -39.435 4.407 0.119 S1 #7 C2 #6 3.991 -0.044 0.410 -0.454 -39.434 4.407 0.119 O1 #8 N3 #4 3.944 -0.067 0.040 -0.107 38.702 3.767 0.072 O1 #8 C1 #5 3.596 -0.056 0.148 -0.203 -44.773 3.823 0.068 O1 #8 C2 #6 3.596 -0.056 0.147 -0.203 -44.772 3.823 0.068 O2 #9 P1 #1 3.810 -0.125 0.071 -0.197 -51.092 3.623 0.137 O2 #9 N1 #2 4.062 -0.056 0.022 -0.078 31.577 3.717 0.070 O2 #9 C2 #6 3.529 -0.050 0.154 -0.204 -27.370 3.776 0.066 O2 #9 S1 #7 4.973 -0.059 0.014 -0.072 34.944 4.281 0.097 O3 #10 P1 #1 3.810 -0.125 0.071 -0.197 -51.092 3.623 0.137 O3 #10 N2 #3 4.062 -0.056 0.022 -0.078 31.578 3.717 0.070 O3 #10 C1 #5 3.529 -0.050 0.154 -0.204 -27.370 3.776 0.066 O3 #10 S1 #7 4.973 -0.059 0.014 -0.072 34.944 4.281 0.097 H1 #11 O3 #10 2.447 -0.019 0.019 -0.038 -21.038 2.443 0.019 H2 #12 O2 #9 2.447 -0.019 0.019 -0.038 -21.038 2.443 0.019 H3 #13 O2 #9 2.415 -0.019 0.022 -0.041 -21.307 2.443 0.019 H3 #13 O3 #10 2.415 -0.019 0.022 -0.041 -21.306 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FARWEA : ACETAMIDINIUM N-ACETIMIDOYL DITHIOCARBAMATE 9909908411 MOL halgren O E = -59.2657 G = 8.53E-07 MMFF94S New Structure Name/Conformational Index: FARWEA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 N1 #3 9 N2 #4 40 C1 #5 41 C2 #6 3 C3 #7 1 H1 #8 28 H2 #9 28 H3 #10 5 H4 #11 5 H5 #12 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM N1 #3 N=C N2 #4 NC=N C1 #5 CS2M C2 #6 C=N C3 #7 CR H1 #8 HNCN H2 #9 HNCN H3 #10 HC H4 #11 HC H5 #12 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.808 N2 #4 -0.850 C1 #5 0.858 C2 #6 0.439 C3 #7 0.061 H1 #8 0.400 H2 #9 0.400 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -59.26574 Bond Stretching 0.55748 Angle Bending 11.87700 Out-of-Plane Bending 0.00000 Stretch-Bend -0.36946 Bond Torsion Rotatable Bonds 2.84608 Ring Bonds 0.00000 Total Torsion 2.84608 Nonbonded vdW Repulsion 20.64186 vdW Attraction -9.64342 Net vdW 10.99845 Electrostatic -85.17529 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 ---------------------------------------------------------------------------------------- S1 #1 C1 #5 72 41 0 1.697 1.678 0.019 0.112 4.519 S2 #2 C1 #5 72 41 0 1.697 1.678 0.019 0.108 4.519 N1 #3 C1 #5 9 41 0 1.396 1.388 0.008 0.027 5.650 N1 #3 C2 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077 N2 #4 C2 #6 40 3 0 1.357 1.370 -0.013 0.073 6.110 N2 #4 H1 #8 40 28 0 1.005 1.018 -0.013 0.086 6.576 N2 #4 H2 #9 40 28 0 1.023 1.018 0.005 0.010 6.576 C2 #6 C3 #7 3 1 0 1.514 1.492 0.022 0.135 4.190 C3 #7 H3 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 H4 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 H5 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.5575 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 9 3 0 129.187 112.551 16.636 6.268 1.169 C2 N2 #4 H1 3 40 28 0 124.528 114.808 9.720 1.352 0.700 C2 N2 #4 H2 3 40 28 0 115.713 114.808 0.905 0.012 0.700 H1 N2 #4 H2 28 40 28 0 119.759 109.160 10.599 1.277 0.560 S1 C1 #5 S2 72 41 72 0 123.906 130.128 -6.222 0.807 0.912 S1 C1 #5 N1 72 41 9 0 112.230 117.795 -5.565 0.768 1.089 S2 C1 #5 N1 72 41 9 0 123.863 117.795 6.068 0.842 1.089 N1 C2 #6 N2 9 3 40 0 127.934 128.078 -0.144 0.000 0.844 N1 C2 #6 C3 9 3 1 0 116.291 119.788 -3.497 0.269 0.978 N2 C2 #6 C3 40 3 1 0 115.775 118.457 -2.682 0.157 0.979 C2 C3 #7 H3 3 1 5 0 110.990 108.385 2.605 0.095 0.650 C2 C3 #7 H4 3 1 5 0 109.378 108.385 0.993 0.014 0.650 C2 C3 #7 H5 3 1 5 0 109.374 108.385 0.989 0.014 0.650 H3 C3 #7 H4 5 1 5 0 109.025 108.836 0.189 0.000 0.516 H3 C3 #7 H5 5 1 5 0 109.014 108.836 0.178 0.000 0.516 H4 C3 #7 H5 5 1 5 0 109.032 108.836 0.196 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 11.8770 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 9 3 0 129.187 16.636 0.008 0.104 0.300 C2 N1 #3 C1 3 9 41 0 129.187 16.636 -0.003 -0.036 0.300 C2 N2 #4 H1 3 40 28 0 124.528 9.720 -0.013 -0.071 0.228 H1 N2 #4 C2 28 40 3 0 124.528 9.720 -0.013 -0.034 0.104 C2 N2 #4 H2 3 40 28 0 115.713 0.905 -0.013 -0.007 0.228 H2 N2 #4 C2 28 40 3 0 115.713 0.905 0.005 0.001 0.104 H1 N2 #4 H2 28 40 28 0 119.759 10.599 -0.013 -0.033 0.094 H2 N2 #4 H1 28 40 28 0 119.759 10.599 0.005 0.011 0.094 S1 C1 #5 S2 72 41 72 0 123.906 -6.222 0.019 -0.148 0.500 S2 C1 #5 S1 72 41 72 0 123.906 -6.222 0.019 -0.145 0.500 S1 C1 #5 N1 72 41 9 0 112.230 -5.565 0.019 -0.132 0.500 N1 C1 #5 S1 9 41 72 0 112.230 -5.565 0.008 -0.035 0.300 S2 C1 #5 N1 72 41 9 0 123.863 6.068 0.019 0.141 0.500 N1 C1 #5 S2 9 41 72 0 123.863 6.068 0.008 0.038 0.300 N1 C2 #6 N2 9 3 40 0 127.934 -0.144 -0.003 0.001 0.680 N2 C2 #6 N1 40 3 9 0 127.934 -0.144 -0.013 0.001 0.260 N1 C2 #6 C3 9 3 1 0 116.291 -3.497 -0.003 0.008 0.300 C3 C2 #6 N1 1 3 9 0 116.291 -3.497 0.022 -0.057 0.300 N2 C2 #6 C3 40 3 1 0 115.775 -2.682 -0.013 0.026 0.300 C3 C2 #6 N2 1 3 40 0 115.775 -2.682 0.022 -0.044 0.300 C2 C3 #7 H3 3 1 5 0 110.990 2.605 0.022 0.022 0.157 H3 C3 #7 C2 5 1 3 0 110.990 2.605 0.001 0.000 0.115 C2 C3 #7 H4 3 1 5 0 109.378 0.993 0.022 0.008 0.157 H4 C3 #7 C2 5 1 3 0 109.378 0.993 0.001 0.000 0.115 C2 C3 #7 H5 3 1 5 0 109.374 0.989 0.022 0.008 0.157 H5 C3 #7 C2 5 1 3 0 109.374 0.989 0.001 0.000 0.115 H3 C3 #7 H4 5 1 5 0 109.025 0.189 0.001 0.000 0.115 H4 C3 #7 H3 5 1 5 0 109.025 0.189 0.001 0.000 0.115 H3 C3 #7 H5 5 1 5 0 109.014 0.178 0.001 0.000 0.115 H5 C3 #7 H3 5 1 5 0 109.014 0.178 0.001 0.000 0.115 H4 C3 #7 H5 5 1 5 0 109.032 0.196 0.001 0.000 0.115 H5 C3 #7 H4 5 1 5 0 109.032 0.196 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3695 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N2 H1 H2 #9 3 40 28 28 0.000 0.000 0.030 C2 N2 H2 H1 #8 3 40 28 28 0.000 0.000 0.030 H1 N2 H2 C2 #6 28 40 28 3 0.000 0.000 0.030 S1 C1 S2 N1 #3 72 41 72 9 0.000 0.000 0.180 S1 C1 N1 S2 #2 72 41 9 72 0.000 0.000 0.180 S2 C1 N1 S1 #1 72 41 9 72 0.000 0.000 0.180 N1 C2 N2 C3 #7 9 3 40 1 0.000 0.000 0.130 N1 C2 C3 N2 #4 9 3 1 40 0.000 0.000 0.130 N2 C2 C3 N1 #3 40 3 1 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #3 C2 72 41 9 3 0 179.995 0.000 0.000 4.800 0.000 S2 C1 #5 N1 #3 C2 72 41 9 3 0 -0.001 0.000 0.000 4.800 0.000 N1 C2 #6 N2 #4 H1 9 3 40 28 0 -179.999 0.000 1.045 3.785 -0.291 N1 C2 #6 N2 #4 H2 9 3 40 28 0 -0.003 0.754 1.045 3.785 -0.291 N1 C2 #6 C3 #7 H3 9 3 1 5 0 0.007 0.300 0.000 0.400 0.300 N1 C2 #6 C3 #7 H4 9 3 1 5 0 -120.327 0.598 0.000 0.400 0.300 N1 C2 #6 C3 #7 H5 9 3 1 5 0 120.326 0.598 0.000 0.400 0.300 N2 C2 #6 N1 #3 C1 40 3 9 41 0 0.005 0.000 0.000 16.000 0.000 N2 C2 #6 C3 #7 H3 40 3 1 5 0 -179.998 0.000 0.000 0.400 0.300 N2 C2 #6 C3 #7 H4 40 3 1 5 0 59.668 0.298 0.000 0.400 0.300 N2 C2 #6 C3 #7 H5 40 3 1 5 0 -59.680 0.298 0.000 0.400 0.300 C1 N1 #3 C2 #6 C3 41 9 3 1 0 179.999 0.000 0.000 16.000 0.000 C3 C2 #6 N2 #4 H1 1 3 40 28 0 0.008 0.000 0.000 3.900 0.000 C3 C2 #6 N2 #4 H2 1 3 40 28 0 -179.997 0.000 0.000 3.900 0.000 TOTAL TORSION STRAIN ENERGY = 2.8461 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.331 10.998 20.642 -9.643 -85.175 2.846 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 4.652 -0.104 0.054 -0.158 45.023 4.379 0.118 N2 #4 S2 #2 2.995 5.311 8.038 -2.727 69.532 4.379 0.118 C1 #5 N2 #4 3.004 0.865 1.670 -0.806 -59.479 3.938 0.070 C2 #6 S1 #1 3.838 0.070 0.656 -0.585 -21.093 4.407 0.119 C2 #6 S2 #2 3.182 2.971 4.926 -1.955 -25.375 4.407 0.119 C3 #7 S1 #1 4.868 -0.088 0.031 -0.119 -3.089 4.393 0.117 C3 #7 S2 #2 4.690 -0.102 0.050 -0.152 -3.205 4.393 0.117 C3 #7 C1 #5 3.744 -0.058 0.138 -0.196 3.436 3.961 0.068 H1 #8 C3 #7 2.640 0.173 0.442 -0.269 2.259 3.276 0.033 H2 #9 S2 #2 2.177 0.471 0.843 -0.372 -44.732 2.924 0.028 H2 #9 N1 #3 2.594 -0.017 0.015 -0.032 -30.446 2.561 0.018 H2 #9 C1 #5 2.705 0.122 0.360 -0.238 41.360 3.299 0.033 H2 #9 C3 #7 3.356 -0.032 0.024 -0.056 1.784 3.276 0.033 H3 #10 S1 #1 4.626 -0.029 0.010 -0.039 0.000 4.182 0.037 H3 #10 N1 #3 2.479 0.934 1.501 -0.567 0.000 3.489 0.031 H3 #10 N2 #4 3.356 -0.025 0.063 -0.088 0.000 3.563 0.030 H3 #10 C1 #5 3.862 -0.024 0.012 -0.037 0.000 3.633 0.027 H4 #11 N1 #3 3.096 0.002 0.137 -0.136 0.000 3.489 0.031 H4 #11 N2 #4 2.715 0.374 0.721 -0.346 0.000 3.563 0.030 H4 #11 H1 #8 2.673 -0.020 0.037 -0.056 0.000 2.792 0.021 H5 #12 N1 #3 3.096 0.002 0.137 -0.136 0.000 3.489 0.031 H5 #12 N2 #4 2.715 0.374 0.720 -0.346 0.000 3.563 0.030 H5 #12 H1 #8 2.673 -0.020 0.037 -0.056 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FASGUB : 1,2,3-TRIAMINOGUANIDINE (AT 168 DEG.K) 9909908411 MOL halgren O E = 84.2590 G = 9.57E-07 MMFF94S New Structure Name/Conformational Index: FASGUB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N1 #2 9 N2 #3 8 N3 #4 40 N4 #5 8 N5 #6 40 N6 #7 8 H1 #8 23 H2 #9 23 H3 #10 28 H4 #11 23 H5 #12 23 H6 #13 28 H7 #14 23 H8 #15 23 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CGD N1 #2 N=C N2 #3 NR N3 #4 NC=N N4 #5 NR N5 #6 NC=N N6 #7 NR H1 #8 HNR H2 #9 HNR H3 #10 HNCN H4 #11 HNR H5 #12 HNR H6 #13 HNCN H7 #14 HNR H8 #15 HNR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.550 N1 #2 -0.503 N2 #3 -0.667 N3 #4 -0.461 N4 #5 -0.709 N5 #6 -0.461 N6 #7 -0.709 H1 #8 0.360 H2 #9 0.360 H3 #10 0.400 H4 #11 0.360 H5 #12 0.360 H6 #13 0.400 H7 #14 0.360 H8 #15 0.360 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 N6 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 84.25905 Bond Stretching 0.77183 Angle Bending 11.18418 Out-of-Plane Bending 0.53297 Stretch-Bend 0.29837 Bond Torsion Rotatable Bonds 7.72440 Ring Bonds 0.00000 Total Torsion 7.72440 Nonbonded vdW Repulsion 17.76195 vdW Attraction -8.03507 Net vdW 9.72689 Electrostatic 54.02042 RMS gradient = 2.40E-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 ---------------------------------------------------------------------------------------- C1 #1 N1 #2 3 9 0 1.312 1.290 0.022 0.331 10.077 C1 #1 N3 #4 3 40 0 1.380 1.370 0.010 0.047 6.110 C1 #1 N5 #6 3 40 0 1.376 1.370 0.006 0.016 6.110 N1 #2 N2 #3 9 8 0 1.364 1.342 0.022 0.159 4.581 N2 #3 H1 #8 8 23 0 1.025 1.019 0.006 0.014 6.490 N2 #3 H2 #9 8 23 0 1.025 1.019 0.006 0.016 6.490 N3 #4 N4 #5 40 8 0 1.408 1.390 0.018 0.080 3.710 N3 #4 H3 #10 40 28 0 1.020 1.018 0.002 0.003 6.576 N4 #5 H4 #11 8 23 0 1.023 1.019 0.004 0.006 6.490 N4 #5 H5 #12 8 23 0 1.024 1.019 0.005 0.013 6.490 N5 #6 N6 #7 40 8 0 1.404 1.390 0.014 0.048 3.710 N5 #6 H6 #13 40 28 0 1.019 1.018 0.001 0.000 6.576 N6 #7 H7 #14 8 23 0 1.027 1.019 0.008 0.028 6.490 N6 #7 H8 #15 8 23 0 1.024 1.019 0.005 0.011 6.490 TOTAL BOND STRAIN ENERGY = 0.7718 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 9 3 40 0 123.383 128.078 -4.695 0.421 0.844 N1 C1 #1 N5 9 3 40 0 123.019 128.078 -5.059 0.490 0.844 N3 C1 #1 N5 40 3 40 0 113.597 117.002 -3.405 0.298 1.146 C1 N1 #2 N2 3 9 8 0 114.816 108.822 5.994 1.046 1.386 N1 N2 #3 H1 9 8 23 0 107.920 108.864 -0.944 0.016 0.832 N1 N2 #3 H2 9 8 23 0 108.275 108.864 -0.589 0.006 0.832 H1 N2 #3 H2 23 8 23 0 103.061 105.998 -2.937 0.115 0.595 C1 N3 #4 N4 3 40 8 0 121.583 111.557 10.026 2.580 1.259 C1 N3 #4 H3 3 40 28 0 113.084 114.808 -1.724 0.046 0.700 N4 N3 #4 H3 8 40 28 0 123.382 111.915 11.467 2.026 0.764 N3 N4 #5 H4 40 8 23 0 109.962 108.120 1.842 0.060 0.819 N3 N4 #5 H5 40 8 23 0 109.180 108.120 1.060 0.020 0.819 H4 N4 #5 H5 23 8 23 0 105.970 105.998 -0.028 0.000 0.595 C1 N5 #6 N6 3 40 8 0 120.486 111.557 8.929 2.063 1.259 C1 N5 #6 H6 3 40 28 0 115.864 114.808 1.056 0.017 0.700 N6 N5 #6 H6 8 40 28 0 122.873 111.915 10.958 1.857 0.764 N5 N6 #7 H7 40 8 23 0 107.439 108.120 -0.681 0.008 0.819 N5 N6 #7 H8 40 8 23 0 108.218 108.120 0.098 0.000 0.819 H7 N6 #7 H8 23 8 23 0 103.091 105.998 -2.907 0.113 0.595 TOTAL ANGLE STRAIN ENERGY = 11.1842 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 9 3 40 0 123.383 -4.695 0.022 -0.175 0.680 N3 C1 #1 N1 40 3 9 0 123.383 -4.695 0.010 -0.032 0.260 N1 C1 #1 N5 9 3 40 0 123.019 -5.059 0.022 -0.189 0.680 N5 C1 #1 N1 40 3 9 0 123.019 -5.059 0.006 -0.020 0.260 N3 C1 #1 N5 40 3 40 0 113.597 -3.405 0.010 -0.043 0.482 N5 C1 #1 N3 40 3 40 0 113.597 -3.405 0.006 -0.025 0.482 C1 N1 #2 N2 3 9 8 0 114.816 5.994 0.022 0.099 0.300 N2 N1 #2 C1 8 9 3 0 114.816 5.994 0.022 0.101 0.300 N1 N2 #3 H1 9 8 23 0 107.920 -0.944 0.022 -0.016 0.300 H1 N2 #3 N1 23 8 9 0 107.920 -0.944 0.006 -0.001 0.100 N1 N2 #3 H2 9 8 23 0 108.275 -0.589 0.022 -0.010 0.300 H2 N2 #3 N1 23 8 9 0 108.275 -0.589 0.006 -0.001 0.100 H1 N2 #3 H2 23 8 23 0 103.061 -2.937 0.006 -0.008 0.190 H2 N2 #3 H1 23 8 23 0 103.061 -2.937 0.006 -0.008 0.190 C1 N3 #4 N4 3 40 8 0 121.583 10.026 0.010 0.079 0.300 N4 N3 #4 C1 8 40 3 0 121.583 10.026 0.018 0.133 0.300 C1 N3 #4 H3 3 40 28 0 113.084 -1.724 0.010 -0.010 0.228 H3 N3 #4 C1 28 40 3 0 113.084 -1.724 0.002 -0.001 0.104 N4 N3 #4 H3 8 40 28 0 123.382 11.467 0.018 0.152 0.300 H3 N3 #4 N4 28 40 8 0 123.382 11.467 0.002 0.007 0.100 N3 N4 #5 H4 40 8 23 0 109.962 1.842 0.018 0.024 0.300 H4 N4 #5 N3 23 8 40 0 109.962 1.842 0.004 0.002 0.100 N3 N4 #5 H5 40 8 23 0 109.180 1.060 0.018 0.014 0.300 H5 N4 #5 N3 23 8 40 0 109.180 1.060 0.005 0.001 0.100 H4 N4 #5 H5 23 8 23 0 105.970 -0.028 0.004 0.000 0.190 H5 N4 #5 H4 23 8 23 0 105.970 -0.028 0.005 0.000 0.190 C1 N5 #6 N6 3 40 8 0 120.486 8.929 0.006 0.041 0.300 N6 N5 #6 C1 8 40 3 0 120.486 8.929 0.014 0.091 0.300 C1 N5 #6 H6 3 40 28 0 115.864 1.056 0.006 0.004 0.228 H6 N5 #6 C1 28 40 3 0 115.864 1.056 0.001 0.000 0.104 N6 N5 #6 H6 8 40 28 0 122.873 10.958 0.014 0.112 0.300 H6 N5 #6 N6 28 40 8 0 122.873 10.958 0.001 0.001 0.100 N5 N6 #7 H7 40 8 23 0 107.439 -0.681 0.014 -0.007 0.300 H7 N6 #7 N5 23 8 40 0 107.439 -0.681 0.008 -0.001 0.100 N5 N6 #7 H8 40 8 23 0 108.218 0.098 0.014 0.001 0.300 H8 N6 #7 N5 23 8 40 0 108.218 0.098 0.005 0.000 0.100 H7 N6 #7 H8 23 8 23 0 103.091 -2.907 0.008 -0.011 0.190 H8 N6 #7 H7 23 8 23 0 103.091 -2.907 0.005 -0.007 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2984 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N3 N5 #6 9 3 40 40 -0.318 0.000 0.057 N1 C1 N5 N3 #4 9 3 40 40 0.316 0.000 0.057 N3 C1 N5 N1 #2 40 3 40 9 -0.290 0.000 0.057 N1 N2 H1 H2 #9 9 8 23 23 62.501 0.000 0.000 N1 N2 H2 H1 #8 9 8 23 23 -62.725 0.000 0.000 H1 N2 H2 N1 #2 23 8 23 9 60.043 0.000 0.000 C1 N3 N4 H3 #10 3 40 8 28 14.136 0.131 0.030 C1 N3 H3 N4 #5 3 40 28 8 -13.071 0.112 0.030 N4 N3 H3 C1 #1 8 40 28 3 14.428 0.137 0.030 N3 N4 H4 H5 #12 40 8 23 23 -58.197 0.000 0.000 N3 N4 H5 H4 #11 40 8 23 23 57.752 0.000 0.000 H4 N4 H5 N3 #4 23 8 23 40 -56.188 0.000 0.000 C1 N5 N6 H6 #13 3 40 8 28 -8.819 0.051 0.030 C1 N5 H6 N6 #7 3 40 28 8 8.443 0.047 0.030 N6 N5 H6 C1 #1 8 40 28 3 -9.051 0.054 0.030 N5 N6 H7 H8 #15 40 8 23 23 -62.699 0.000 0.000 N5 N6 H8 H7 #14 40 8 23 23 63.189 0.000 0.000 H7 N6 H8 N5 #6 23 8 23 40 -60.503 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5330 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 N2 #3 H1 3 9 8 23 0 -155.587 0.615 0.000 3.600 0.000 C1 N1 #2 N2 #3 H2 3 9 8 23 0 93.502 3.587 0.000 3.600 0.000 C1 N3 #4 N4 #5 H4 3 40 8 23 0 155.997 0.130 0.000 0.000 0.375 C1 N3 #4 N4 #5 H5 3 40 8 23 0 -88.136 0.169 0.000 0.000 0.375 C1 N5 #6 N6 #7 H7 3 40 8 23 0 -42.647 0.072 0.000 0.000 0.375 C1 N5 #6 N6 #7 H8 3 40 8 23 0 68.044 0.016 0.000 0.000 0.375 N1 C1 #1 N3 #4 N4 9 3 40 8 0 170.397 0.109 0.000 3.900 0.000 N1 C1 #1 N3 #4 H3 9 3 40 28 0 5.793 0.797 1.045 3.785 -0.291 N1 C1 #1 N5 #6 N6 9 3 40 8 0 4.042 0.019 0.000 3.900 0.000 N1 C1 #1 N5 #6 H6 9 3 40 28 0 174.232 0.034 1.045 3.785 -0.291 N2 N1 #2 C1 #1 N3 8 9 3 40 0 2.037 0.020 0.000 16.000 0.000 N2 N1 #2 C1 #1 N5 8 9 3 40 0 -178.342 0.013 0.000 16.000 0.000 N3 C1 #1 N5 #6 N6 40 3 40 8 0 -176.303 0.016 0.000 3.900 0.000 N3 C1 #1 N5 #6 H6 40 3 40 28 0 -6.113 1.329 0.508 2.985 0.809 N4 N3 #4 C1 #1 N5 8 40 3 40 0 -9.256 0.101 0.000 3.900 0.000 N5 C1 #1 N3 #4 H3 40 3 40 28 0 -173.860 0.056 0.508 2.985 0.809 H3 N3 #4 N4 #5 H4 28 40 8 23 0 -41.010 0.085 0.000 0.000 0.375 H3 N3 #4 N4 #5 H5 28 40 8 23 0 74.857 0.054 0.000 0.000 0.375 H6 N5 #6 N6 #7 H7 28 40 8 23 0 147.871 0.208 0.000 0.000 0.375 H6 N5 #6 N6 #7 H8 28 40 8 23 0 -101.438 0.293 0.000 0.000 0.375 TOTAL TORSION STRAIN ENERGY = 7.7244 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 71.472 9.727 17.762 -8.035 54.020 7.724 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 N2 #3 2.646 4.113 6.049 -1.936 28.408 3.962 0.072 N4 #5 N1 #2 3.646 -0.051 0.175 -0.227 24.034 3.917 0.071 N4 #5 N2 #3 4.046 -0.072 0.068 -0.140 38.338 4.028 0.072 N5 #6 N2 #3 3.558 -0.015 0.274 -0.289 21.223 3.962 0.072 N5 #6 N4 #5 2.677 3.669 5.468 -1.799 29.855 3.962 0.072 N6 #7 N1 #2 2.806 1.936 3.160 -1.224 31.095 3.917 0.071 N6 #7 N2 #3 4.164 -0.069 0.047 -0.116 37.264 4.028 0.072 N6 #7 N3 #4 3.618 -0.036 0.224 -0.259 22.192 3.962 0.072 N6 #7 N4 #5 4.076 -0.072 0.062 -0.134 40.455 4.028 0.072 H1 #8 C1 #1 3.075 -0.024 0.079 -0.104 15.780 3.299 0.033 H2 #9 C1 #1 2.740 0.093 0.312 -0.219 17.674 3.299 0.033 H3 #10 N1 #2 2.509 -0.017 0.023 -0.040 -19.579 2.561 0.018 H3 #10 N2 #3 2.224 0.040 0.147 -0.107 -38.962 2.657 0.017 H3 #10 H2 #9 2.589 -0.022 0.024 -0.046 18.121 2.614 0.022 H4 #11 C1 #1 3.244 -0.033 0.041 -0.073 14.972 3.299 0.033 H4 #11 H3 #10 2.406 -0.013 0.061 -0.074 14.604 2.614 0.022 H5 #12 C1 #1 2.886 0.014 0.171 -0.156 16.793 3.299 0.033 H5 #12 H3 #10 2.559 -0.021 0.028 -0.050 13.748 2.614 0.022 H6 #13 N3 #4 2.401 -0.011 0.047 -0.058 -18.736 2.602 0.017 H6 #13 N4 #5 2.203 0.050 0.164 -0.114 -41.808 2.657 0.017 H6 #13 H5 #12 2.615 -0.022 0.021 -0.043 17.940 2.614 0.022 H7 #14 C1 #1 2.542 0.351 0.706 -0.355 19.024 3.299 0.033 H7 #14 N1 #2 2.522 -0.018 0.021 -0.039 -23.375 2.561 0.018 H8 #15 C1 #1 2.712 0.116 0.350 -0.234 17.854 3.299 0.033 H8 #15 H6 #13 2.681 -0.021 0.016 -0.036 13.130 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FATLIV : N-(M-METHOXYBENZOYL-N',N',N'',N'')-DIETHYLENE-TRIAMIDO-PHOS 9909908411 MOL halgren O E = -56.2215 G = 3.79E-07 MMFF94S New Structure Name/Conformational Index: FATLIV RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 7 O3 #4 6 N1 #5 10 N2 #6 8 N3 #7 8 C1 #8 3 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 22 C9 #16 22 C10 #17 22 C11 #18 22 C12 #19 1 H1 #20 28 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP O2 #3 O=CN O3 #4 OC=C N1 #5 NC=O N2 #6 NR N3 #7 NR C1 #8 C=ON C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CR3R C9 #16 CR3R C10 #17 CR3R C11 #18 CR3R C12 #19 CR H1 #20 HNCO H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.492 O1 #2 -0.700 O2 #3 -0.570 O3 #4 -0.363 N1 #5 -0.686 N2 #6 -0.584 N3 #7 -0.584 C1 #8 0.544 C2 #9 0.086 C3 #10 -0.150 C4 #11 -0.150 C5 #12 -0.150 C6 #13 0.083 C7 #14 -0.150 C8 #15 -0.042 C9 #16 -0.042 C10 #17 -0.042 C11 #18 -0.042 C12 #19 0.280 H1 #20 0.370 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.150 H6 #25 0.100 H7 #26 0.100 H8 #27 0.100 H9 #28 0.100 H10 #29 0.100 H11 #30 0.100 H12 #31 0.100 H13 #32 0.100 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.22143 Bond Stretching 2.19576 Angle Bending 11.07161 Out-of-Plane Bending 0.04828 Stretch-Bend 0.37281 Bond Torsion Rotatable Bonds 3.83796 Ring Bonds 8.43936 Total Torsion 12.27732 Nonbonded vdW Repulsion 58.44358 vdW Attraction -33.48714 Net vdW 24.95644 Electrostatic -107.14366 RMS gradient = 3.39E-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 O1 #2 25 32 0 1.504 1.510 -0.006 0.022 8.296 P1 #1 N1 #5 25 10 0 1.680 1.714 -0.034 0.341 3.820 P1 #1 N2 #6 25 8 0 1.653 1.660 -0.007 0.018 4.629 P1 #1 N3 #7 25 8 0 1.664 1.660 0.004 0.004 4.629 O2 #3 C1 #8 7 3 0 1.224 1.222 0.002 0.005 12.950 O3 #4 C6 #13 6 37 0 1.368 1.376 -0.008 0.028 5.614 O3 #4 C12 #19 6 1 0 1.423 1.418 0.005 0.008 5.047 N1 #5 C1 #8 10 3 0 1.362 1.369 -0.007 0.021 5.829 N1 #5 H1 #20 10 28 0 1.003 1.015 -0.012 0.068 6.663 N2 #6 C8 #15 8 22 0 1.459 1.457 0.002 0.001 4.223 N2 #6 C9 #16 8 22 0 1.460 1.457 0.003 0.003 4.223 N3 #7 C10 #17 8 22 0 1.460 1.457 0.003 0.002 4.223 N3 #7 C11 #18 8 22 0 1.460 1.457 0.003 0.003 4.223 C1 #8 C2 #9 3 37 1 1.489 1.457 0.032 0.315 4.488 C2 #9 C3 #10 37 37 0 1.401 1.374 0.027 0.273 5.573 C2 #9 C7 #14 37 37 0 1.404 1.374 0.030 0.336 5.573 C3 #10 C4 #11 37 37 0 1.394 1.374 0.020 0.158 5.573 C3 #10 H2 #21 37 5 0 1.086 1.084 0.002 0.001 5.306 C4 #11 C5 #12 37 37 0 1.395 1.374 0.021 0.177 5.573 C4 #11 H3 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #12 C6 #13 37 37 0 1.397 1.374 0.023 0.210 5.573 C5 #12 H4 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #13 C7 #14 37 37 0 1.395 1.374 0.021 0.165 5.573 C7 #14 H5 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #15 C9 #16 22 22 0 1.504 1.499 0.005 0.006 3.969 C8 #15 H6 #25 22 5 0 1.082 1.082 0.000 0.000 5.191 C8 #15 H7 #26 22 5 0 1.083 1.082 0.001 0.000 5.191 C9 #16 H8 #27 22 5 0 1.084 1.082 0.002 0.002 5.191 C9 #16 H9 #28 22 5 0 1.082 1.082 0.000 0.000 5.191 C10 #17 C11 #18 22 22 0 1.505 1.499 0.006 0.010 3.969 C10 #17 H10 #29 22 5 0 1.084 1.082 0.002 0.001 5.191 C10 #17 H11 #30 22 5 0 1.082 1.082 0.000 0.000 5.191 C11 #18 H12 #31 22 5 0 1.083 1.082 0.001 0.001 5.191 C11 #18 H13 #32 22 5 0 1.082 1.082 0.000 0.000 5.191 C12 #19 H14 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H15 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #19 H16 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1958 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 10 0 112.738 110.640 2.098 0.121 1.273 O1 P1 #1 N2 32 25 8 0 116.967 114.325 2.642 0.183 1.217 O1 P1 #1 N3 32 25 8 0 113.659 114.325 -0.666 0.012 1.217 N1 P1 #1 N2 10 25 8 0 106.741 104.893 1.848 0.090 1.214 N1 P1 #1 N3 10 25 8 0 100.913 104.893 -3.980 0.433 1.214 N2 P1 #1 N3 8 25 8 0 104.249 105.341 -1.092 0.032 1.224 C6 O3 #4 C12 37 6 1 0 116.849 102.846 14.003 4.169 1.075 P1 N1 #5 C1 25 10 3 0 123.622 122.157 1.465 0.037 0.794 P1 N1 #5 H1 25 10 28 0 114.358 122.785 -8.427 0.737 0.447 C1 N1 #5 H1 3 10 28 0 121.843 120.277 1.566 0.031 0.575 P1 N2 #6 C8 25 8 22 0 118.699 115.361 3.338 0.214 0.896 P1 N2 #6 C9 25 8 22 0 118.338 115.361 2.977 0.170 0.896 C8 N2 #6 C9 22 8 22 3 62.010 57.087 4.923 0.107 0.209 P1 N3 #7 C10 25 8 22 0 118.612 115.361 3.251 0.203 0.896 P1 N3 #7 C11 25 8 22 0 118.163 115.361 2.802 0.151 0.896 C10 N3 #7 C11 22 8 22 3 62.059 57.087 4.972 0.109 0.209 O2 C1 #8 N1 7 3 10 0 124.595 127.152 -2.557 0.132 0.907 O2 C1 #8 C2 7 3 37 1 119.425 119.968 -0.543 0.005 0.734 N1 C1 #8 C2 10 3 37 1 115.946 112.495 3.451 0.281 1.101 C1 C2 #9 C3 3 37 37 1 121.935 114.475 7.460 0.923 0.798 C1 C2 #9 C7 3 37 37 1 118.063 114.475 3.588 0.220 0.798 C3 C2 #9 C7 37 37 37 0 119.992 119.977 0.015 0.000 0.669 C2 C3 #10 C4 37 37 37 0 119.765 119.977 -0.212 0.001 0.669 C2 C3 #10 H2 37 37 5 0 121.453 120.571 0.882 0.010 0.563 C4 C3 #10 H2 37 37 5 0 118.757 120.571 -1.814 0.041 0.563 C3 C4 #11 C5 37 37 37 0 119.903 119.977 -0.074 0.000 0.669 C3 C4 #11 H3 37 37 5 0 120.294 120.571 -0.277 0.001 0.563 C5 C4 #11 H3 37 37 5 0 119.800 120.571 -0.771 0.007 0.563 C4 C5 #12 C6 37 37 37 0 120.796 119.977 0.819 0.010 0.669 C4 C5 #12 H4 37 37 5 0 119.683 120.571 -0.888 0.010 0.563 C6 C5 #12 H4 37 37 5 0 119.517 120.571 -1.054 0.014 0.563 O3 C6 #13 C5 6 37 37 0 114.661 116.495 -1.834 0.072 0.968 O3 C6 #13 C7 6 37 37 0 126.024 116.495 9.529 1.799 0.968 C5 C6 #13 C7 37 37 37 0 119.314 119.977 -0.663 0.006 0.669 C2 C7 #14 C6 37 37 37 0 120.215 119.977 0.238 0.001 0.669 C2 C7 #14 H5 37 37 5 0 118.342 120.571 -2.229 0.062 0.563 C6 C7 #14 H5 37 37 5 0 121.443 120.571 0.872 0.009 0.563 N2 C8 #15 C9 8 22 22 3 59.029 61.507 -2.478 0.024 0.176 N2 C8 #15 H6 8 22 5 0 115.910 115.758 0.152 0.000 0.621 N2 C8 #15 H7 8 22 5 0 117.767 115.758 2.009 0.054 0.621 C9 C8 #15 H6 22 22 5 0 118.224 117.875 0.349 0.002 0.583 C9 C8 #15 H7 22 22 5 0 118.014 117.875 0.139 0.000 0.583 H6 C8 #15 H7 5 22 5 0 115.913 114.938 0.975 0.005 0.242 N2 C9 #16 C8 8 22 22 3 58.961 61.507 -2.546 0.025 0.176 N2 C9 #16 H8 8 22 5 0 117.630 115.758 1.872 0.047 0.621 N2 C9 #16 H9 8 22 5 0 115.783 115.758 0.025 0.000 0.621 C8 C9 #16 H8 22 22 5 0 118.329 117.875 0.454 0.003 0.583 C8 C9 #16 H9 22 22 5 0 118.729 117.875 0.854 0.009 0.583 H8 C9 #16 H9 5 22 5 0 115.556 114.938 0.618 0.002 0.242 N3 C10 #17 C11 8 22 22 3 58.981 61.507 -2.526 0.025 0.176 N3 C10 #17 H10 8 22 5 0 117.818 115.758 2.060 0.057 0.621 N3 C10 #17 H11 8 22 5 0 116.163 115.758 0.405 0.002 0.621 C11 C10 #17 H10 22 22 5 0 118.162 117.875 0.287 0.001 0.583 C11 C10 #17 H11 22 22 5 0 118.045 117.875 0.170 0.000 0.583 H10 C10 #17 H11 5 22 5 0 115.776 114.938 0.838 0.004 0.242 N3 C11 #18 C10 8 22 22 3 58.960 61.507 -2.547 0.025 0.176 N3 C11 #18 H12 8 22 5 0 117.701 115.758 1.943 0.051 0.621 N3 C11 #18 H13 8 22 5 0 115.818 115.758 0.060 0.000 0.621 C10 C11 #18 H12 22 22 5 0 118.196 117.875 0.321 0.001 0.583 C10 C11 #18 H13 22 22 5 0 118.431 117.875 0.556 0.004 0.583 H12 C11 #18 H13 5 22 5 0 115.777 114.938 0.839 0.004 0.242 O3 C12 #19 H14 6 1 5 0 107.766 108.577 -0.811 0.011 0.781 O3 C12 #19 H15 6 1 5 0 111.062 108.577 2.485 0.104 0.781 O3 C12 #19 H16 6 1 5 0 111.186 108.577 2.609 0.114 0.781 H14 C12 #19 H15 5 1 5 0 107.693 108.836 -1.143 0.015 0.516 H14 C12 #19 H16 5 1 5 0 107.713 108.836 -1.123 0.014 0.516 H15 C12 #19 H16 5 1 5 0 111.234 108.836 2.398 0.064 0.516 TOTAL ANGLE STRAIN ENERGY = 11.0716 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 10 0 112.738 2.098 -0.006 -0.009 0.300 N1 P1 #1 O1 10 25 32 0 112.738 2.098 -0.034 -0.054 0.300 O1 P1 #1 N2 32 25 8 0 116.967 2.642 -0.006 -0.012 0.300 N2 P1 #1 O1 8 25 32 0 116.967 2.642 -0.007 -0.015 0.300 O1 P1 #1 N3 32 25 8 0 113.659 -0.666 -0.006 0.003 0.300 N3 P1 #1 O1 8 25 32 0 113.659 -0.666 0.004 -0.002 0.300 N1 P1 #1 N2 10 25 8 0 106.741 1.848 -0.034 -0.047 0.300 N2 P1 #1 N1 8 25 10 0 106.741 1.848 -0.007 -0.010 0.300 N1 P1 #1 N3 10 25 8 0 100.913 -3.980 -0.034 0.102 0.300 N3 P1 #1 N1 8 25 10 0 100.913 -3.980 0.004 -0.011 0.300 N2 P1 #1 N3 8 25 8 0 104.249 -1.092 -0.007 0.006 0.300 N3 P1 #1 N2 8 25 8 0 104.249 -1.092 0.004 -0.003 0.300 C6 O3 #4 C12 37 6 1 0 116.849 14.003 -0.008 -0.109 0.375 C12 O3 #4 C6 1 6 37 0 116.849 14.003 0.005 0.028 0.163 P1 N1 #5 C1 25 10 3 0 123.622 1.465 -0.034 -0.063 0.500 C1 N1 #5 P1 3 10 25 0 123.622 1.465 -0.007 -0.008 0.300 P1 N1 #5 H1 25 10 28 0 114.358 -8.427 -0.034 0.252 0.350 H1 N1 #5 P1 28 10 25 0 114.358 -8.427 -0.012 0.012 0.050 C1 N1 #5 H1 3 10 28 0 121.843 1.566 -0.007 -0.004 0.137 H1 N1 #5 C1 28 10 3 0 121.843 1.566 -0.012 -0.003 0.066 P1 N2 #6 C8 25 8 22 0 118.699 3.338 -0.007 -0.031 0.500 C8 N2 #6 P1 22 8 25 0 118.699 3.338 0.002 0.005 0.300 P1 N2 #6 C9 25 8 22 0 118.338 2.977 -0.007 -0.028 0.500 C9 N2 #6 P1 22 8 25 0 118.338 2.977 0.003 0.007 0.300 C8 N2 #6 C9 22 8 22 5 62.010 4.923 0.002 0.007 0.300 C9 N2 #6 C8 22 8 22 5 62.010 4.923 0.003 0.011 0.300 P1 N3 #7 C10 25 8 22 0 118.612 3.251 0.004 0.015 0.500 C10 N3 #7 P1 22 8 25 0 118.612 3.251 0.003 0.006 0.300 P1 N3 #7 C11 25 8 22 0 118.163 2.802 0.004 0.013 0.500 C11 N3 #7 P1 22 8 25 0 118.163 2.802 0.003 0.006 0.300 C10 N3 #7 C11 22 8 22 5 62.059 4.972 0.003 0.010 0.300 C11 N3 #7 C10 22 8 22 5 62.059 4.972 0.003 0.011 0.300 O2 C1 #8 N1 7 3 10 0 124.595 -2.557 0.002 -0.011 0.771 N1 C1 #8 O2 10 3 7 0 124.595 -2.557 -0.007 0.016 0.353 O2 C1 #8 C2 7 3 37 2 119.425 -0.543 0.002 -0.002 0.707 C2 C1 #8 O2 37 3 7 2 119.425 -0.543 0.032 0.000 0.007 N1 C1 #8 C2 10 3 37 2 115.946 3.451 -0.007 -0.018 0.300 C2 C1 #8 N1 37 3 10 2 115.946 3.451 0.032 0.084 0.300 C1 C2 #9 C3 3 37 37 1 121.935 7.460 0.032 0.108 0.179 C3 C2 #9 C1 37 37 3 1 121.935 7.460 0.027 0.109 0.217 C1 C2 #9 C7 3 37 37 1 118.063 3.588 0.032 0.052 0.179 C7 C2 #9 C1 37 37 3 1 118.063 3.588 0.030 0.058 0.217 C3 C2 #9 C7 37 37 37 0 119.992 0.015 0.027 0.000 -0.411 C7 C2 #9 C3 37 37 37 0 119.992 0.015 0.030 0.000 -0.411 C2 C3 #10 C4 37 37 37 0 119.765 -0.212 0.027 0.006 -0.411 C4 C3 #10 C2 37 37 37 0 119.765 -0.212 0.020 0.004 -0.411 C2 C3 #10 H2 37 37 5 0 121.453 0.882 0.027 0.015 0.250 H2 C3 #10 C2 5 37 37 0 121.453 0.882 0.002 0.001 0.279 C4 C3 #10 H2 37 37 5 0 118.757 -1.814 0.020 -0.023 0.250 H2 C3 #10 C4 5 37 37 0 118.757 -1.814 0.002 -0.002 0.279 C3 C4 #11 C5 37 37 37 0 119.903 -0.074 0.020 0.002 -0.411 C5 C4 #11 C3 37 37 37 0 119.903 -0.074 0.021 0.002 -0.411 C3 C4 #11 H3 37 37 5 0 120.294 -0.277 0.020 -0.004 0.250 H3 C4 #11 C3 5 37 37 0 120.294 -0.277 0.003 -0.001 0.279 C5 C4 #11 H3 37 37 5 0 119.800 -0.771 0.021 -0.010 0.250 H3 C4 #11 C5 5 37 37 0 119.800 -0.771 0.003 -0.002 0.279 C4 C5 #12 C6 37 37 37 0 120.796 0.819 0.021 -0.018 -0.411 C6 C5 #12 C4 37 37 37 0 120.796 0.819 0.023 -0.020 -0.411 C4 C5 #12 H4 37 37 5 0 119.683 -0.888 0.021 -0.012 0.250 H4 C5 #12 C4 5 37 37 0 119.683 -0.888 0.004 -0.002 0.279 C6 C5 #12 H4 37 37 5 0 119.517 -1.054 0.023 -0.016 0.250 H4 C5 #12 C6 5 37 37 0 119.517 -1.054 0.004 -0.003 0.279 O3 C6 #13 C5 6 37 37 0 114.661 -1.834 -0.008 0.032 0.830 C5 C6 #13 O3 37 37 6 0 114.661 -1.834 0.023 -0.037 0.339 O3 C6 #13 C7 6 37 37 0 126.024 9.529 -0.008 -0.165 0.830 C7 C6 #13 O3 37 37 6 0 126.024 9.529 0.021 0.168 0.339 C5 C6 #13 C7 37 37 37 0 119.314 -0.663 0.023 0.016 -0.411 C7 C6 #13 C5 37 37 37 0 119.314 -0.663 0.021 0.014 -0.411 C2 C7 #14 C6 37 37 37 0 120.215 0.238 0.030 -0.007 -0.411 C6 C7 #14 C2 37 37 37 0 120.215 0.238 0.021 -0.005 -0.411 C2 C7 #14 H5 37 37 5 0 118.342 -2.229 0.030 -0.042 0.250 H5 C7 #14 C2 5 37 37 0 118.342 -2.229 0.002 -0.003 0.279 C6 C7 #14 H5 37 37 5 0 121.443 0.872 0.021 0.011 0.250 H5 C7 #14 C6 5 37 37 0 121.443 0.872 0.002 0.001 0.279 N2 C8 #15 C9 8 22 22 5 59.029 -2.478 0.002 -0.004 0.300 C9 C8 #15 N2 22 22 8 5 59.029 -2.478 0.005 -0.009 0.300 N2 C8 #15 H6 8 22 5 0 115.910 0.152 0.002 0.000 0.300 H6 C8 #15 N2 5 22 8 0 115.910 0.152 0.000 0.000 0.100 N2 C8 #15 H7 8 22 5 0 117.767 2.009 0.002 0.003 0.300 H7 C8 #15 N2 5 22 8 0 117.767 2.009 0.001 0.001 0.100 C9 C8 #15 H6 22 22 5 0 118.224 0.349 0.005 0.000 0.108 H6 C8 #15 C9 5 22 22 0 118.224 0.349 0.000 0.000 0.181 C9 C8 #15 H7 22 22 5 0 118.014 0.139 0.005 0.000 0.108 H7 C8 #15 C9 5 22 22 0 118.014 0.139 0.001 0.000 0.181 H6 C8 #15 H7 5 22 5 0 115.913 0.975 0.000 0.000 0.254 H7 C8 #15 H6 5 22 5 0 115.913 0.975 0.001 0.001 0.254 N2 C9 #16 C8 8 22 22 5 58.961 -2.546 0.003 -0.006 0.300 C8 C9 #16 N2 22 22 8 5 58.961 -2.546 0.005 -0.009 0.300 N2 C9 #16 H8 8 22 5 0 117.630 1.872 0.003 0.004 0.300 H8 C9 #16 N2 5 22 8 0 117.630 1.872 0.002 0.001 0.100 N2 C9 #16 H9 8 22 5 0 115.783 0.025 0.003 0.000 0.300 H9 C9 #16 N2 5 22 8 0 115.783 0.025 0.000 0.000 0.100 C8 C9 #16 H8 22 22 5 0 118.329 0.454 0.005 0.001 0.108 H8 C9 #16 C8 5 22 22 0 118.329 0.454 0.002 0.000 0.181 C8 C9 #16 H9 22 22 5 0 118.729 0.854 0.005 0.001 0.108 H9 C9 #16 C8 5 22 22 0 118.729 0.854 0.000 0.000 0.181 H8 C9 #16 H9 5 22 5 0 115.556 0.618 0.002 0.001 0.254 H9 C9 #16 H8 5 22 5 0 115.556 0.618 0.000 0.000 0.254 N3 C10 #17 C11 8 22 22 5 58.981 -2.526 0.003 -0.005 0.300 C11 C10 #17 N3 22 22 8 5 58.981 -2.526 0.006 -0.011 0.300 N3 C10 #17 H10 8 22 5 0 117.818 2.060 0.003 0.004 0.300 H10 C10 #17 N3 5 22 8 0 117.818 2.060 0.002 0.001 0.100 N3 C10 #17 H11 8 22 5 0 116.163 0.405 0.003 0.001 0.300 H11 C10 #17 N3 5 22 8 0 116.163 0.405 0.000 0.000 0.100 C11 C10 #17 H10 22 22 5 0 118.162 0.287 0.006 0.000 0.108 H10 C10 #17 C11 5 22 22 0 118.162 0.287 0.002 0.000 0.181 C11 C10 #17 H11 22 22 5 0 118.045 0.170 0.006 0.000 0.108 H11 C10 #17 C11 5 22 22 0 118.045 0.170 0.000 0.000 0.181 H10 C10 #17 H11 5 22 5 0 115.776 0.838 0.002 0.001 0.254 H11 C10 #17 H10 5 22 5 0 115.776 0.838 0.000 0.000 0.254 N3 C11 #18 C10 8 22 22 5 58.960 -2.547 0.003 -0.006 0.300 C10 C11 #18 N3 22 22 8 5 58.960 -2.547 0.006 -0.011 0.300 N3 C11 #18 H12 8 22 5 0 117.701 1.943 0.003 0.004 0.300 H12 C11 #18 N3 5 22 8 0 117.701 1.943 0.001 0.001 0.100 N3 C11 #18 H13 8 22 5 0 115.818 0.060 0.003 0.000 0.300 H13 C11 #18 N3 5 22 8 0 115.818 0.060 0.000 0.000 0.100 C10 C11 #18 H12 22 22 5 0 118.196 0.321 0.006 0.001 0.108 H12 C11 #18 C10 5 22 22 0 118.196 0.321 0.001 0.000 0.181 C10 C11 #18 H13 22 22 5 0 118.431 0.556 0.006 0.001 0.108 H13 C11 #18 C10 5 22 22 0 118.431 0.556 0.000 0.000 0.181 H12 C11 #18 H13 5 22 5 0 115.777 0.839 0.001 0.001 0.254 H13 C11 #18 H12 5 22 5 0 115.777 0.839 0.000 0.000 0.254 O3 C12 #19 H14 6 1 5 0 107.766 -0.811 0.005 -0.004 0.436 H14 C12 #19 O3 5 1 6 0 107.766 -0.811 0.001 0.000 0.013 O3 C12 #19 H15 6 1 5 0 111.062 2.485 0.005 0.013 0.436 H15 C12 #19 O3 5 1 6 0 111.062 2.485 0.002 0.000 0.013 O3 C12 #19 H16 6 1 5 0 111.186 2.609 0.005 0.014 0.436 H16 C12 #19 O3 5 1 6 0 111.186 2.609 0.002 0.000 0.013 H14 C12 #19 H15 5 1 5 0 107.693 -1.143 0.001 0.000 0.115 H15 C12 #19 H14 5 1 5 0 107.693 -1.143 0.002 -0.001 0.115 H14 C12 #19 H16 5 1 5 0 107.713 -1.123 0.001 0.000 0.115 H16 C12 #19 H14 5 1 5 0 107.713 -1.123 0.002 -0.001 0.115 H15 C12 #19 H16 5 1 5 0 111.234 2.398 0.002 0.001 0.115 H16 C12 #19 H15 5 1 5 0 111.234 2.398 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3728 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 H1 #20 25 10 3 28 4.355 0.006 0.015 P1 N1 H1 C1 #8 25 10 28 3 -3.980 0.005 0.015 C1 N1 H1 P1 #1 3 10 28 25 4.269 0.006 0.015 P1 N2 C8 C9 #16 25 8 22 22 -56.724 0.000 0.000 P1 N2 C9 C8 #15 25 8 22 22 56.427 0.000 0.000 C8 N2 C9 P1 #1 22 8 22 25 -56.148 0.000 0.000 P1 N3 C10 C11 #18 25 8 22 22 -56.845 0.000 0.000 P1 N3 C11 C10 #17 25 8 22 22 56.476 0.000 0.000 C10 N3 C11 P1 #1 22 8 22 25 -56.298 0.000 0.000 O2 C1 N1 C2 #9 7 3 10 37 -1.926 0.009 0.116 O2 C1 C2 N1 #5 7 3 37 10 1.820 0.008 0.116 N1 C1 C2 O2 #3 10 3 37 7 -1.763 0.008 0.116 C1 C2 C3 C7 #14 3 37 37 37 1.053 0.001 0.027 C1 C2 C7 C3 #10 3 37 37 37 -1.013 0.001 0.027 C3 C2 C7 C1 #8 37 37 37 3 1.032 0.001 0.027 C2 C3 C4 H2 #21 37 37 37 5 -1.559 0.001 0.015 C2 C3 H2 C4 #11 37 37 5 37 1.586 0.001 0.015 C4 C3 H2 C2 #9 37 37 5 37 -1.543 0.001 0.015 C3 C4 C5 H3 #22 37 37 37 5 -0.569 0.000 0.015 C3 C4 H3 C5 #12 37 37 5 37 0.571 0.000 0.015 C5 C4 H3 C3 #10 37 37 5 37 -0.568 0.000 0.015 C4 C5 C6 H4 #23 37 37 37 5 -0.627 0.000 0.015 C4 C5 H4 C6 #13 37 37 5 37 0.620 0.000 0.015 C6 C5 H4 C4 #11 37 37 5 37 -0.619 0.000 0.015 O3 C6 C5 C7 #14 6 37 37 37 0.100 0.000 0.048 O3 C6 C7 C5 #12 6 37 37 37 -0.112 0.000 0.048 C5 C6 C7 O3 #4 37 37 37 6 0.104 0.000 0.048 C2 C7 C6 H5 #24 37 37 37 5 -0.196 0.000 0.015 C2 C7 H5 C6 #13 37 37 5 37 0.193 0.000 0.015 C6 C7 H5 C2 #9 37 37 5 37 -0.199 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0483 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #5 C1 #8 O2 25 10 3 7 0 -3.249 0.019 0.000 6.000 0.000 P1 N1 #5 C1 #8 C2 25 10 3 37 2 178.893 0.002 0.000 6.000 0.000 P1 N2 #6 C8 #15 C9 25 8 22 22 0 108.776 0.272 0.000 0.000 0.297 P1 N2 #6 C8 #15 H6 25 8 22 5 0 -142.462 0.206 0.000 0.000 0.297 P1 N2 #6 C8 #15 H7 25 8 22 5 0 1.133 0.297 0.000 0.000 0.297 P1 N2 #6 C9 #16 C8 25 8 22 22 0 -109.343 0.274 0.000 0.000 0.297 P1 N2 #6 C9 #16 H8 25 8 22 5 0 -1.277 0.297 0.000 0.000 0.297 P1 N2 #6 C9 #16 H9 25 8 22 5 0 141.248 0.214 0.000 0.000 0.297 P1 N3 #7 C10 #17 C11 25 8 22 22 0 108.618 0.271 0.000 0.000 0.297 P1 N3 #7 C10 #17 H10 25 8 22 5 0 0.835 0.297 0.000 0.000 0.297 P1 N3 #7 C10 #17 H11 25 8 22 5 0 -142.970 0.202 0.000 0.000 0.297 P1 N3 #7 C11 #18 C10 25 8 22 22 0 -109.324 0.274 0.000 0.000 0.297 P1 N3 #7 C11 #18 H12 25 8 22 5 0 -1.454 0.297 0.000 0.000 0.297 P1 N3 #7 C11 #18 H13 25 8 22 5 0 141.642 0.211 0.000 0.000 0.297 O1 P1 #1 N1 #5 C1 32 25 10 3 0 -57.320 0.000 0.000 0.000 0.000 O1 P1 #1 N1 #5 H1 32 25 10 28 0 127.462 0.000 0.000 0.000 0.000 O1 P1 #1 N2 #6 C8 32 25 8 22 0 -33.715 0.127 0.000 0.000 0.316 O1 P1 #1 N2 #6 C9 32 25 8 22 0 38.065 0.093 0.000 0.000 0.316 O1 P1 #1 N3 #7 C10 32 25 8 22 0 -30.341 0.155 0.000 0.000 0.316 O1 P1 #1 N3 #7 C11 32 25 8 22 0 41.396 0.069 0.000 0.000 0.316 O2 C1 #8 N1 #5 H1 7 3 10 28 0 171.622 0.093 1.168 4.857 -0.341 O2 C1 #8 C2 #9 C3 7 3 37 37 1 151.169 0.525 0.000 2.256 0.000 O2 C1 #8 C2 #9 C7 7 3 37 37 1 -27.637 0.485 0.000 2.256 0.000 O3 C6 #13 C5 #12 C4 6 37 37 37 0 179.476 0.001 0.000 7.000 0.000 O3 C6 #13 C5 #12 H4 6 37 37 5 0 0.196 0.000 0.000 7.000 0.000 O3 C6 #13 C7 #14 C2 6 37 37 37 0 179.613 0.000 0.000 7.000 0.000 O3 C6 #13 C7 #14 H5 6 37 37 5 0 -0.157 0.000 0.000 7.000 0.000 N1 P1 #1 N2 #6 C8 10 25 8 22 0 -161.009 0.072 0.000 0.000 0.316 N1 P1 #1 N2 #6 C9 10 25 8 22 0 -89.229 0.152 0.000 0.000 0.316 N1 P1 #1 N3 #7 C10 10 25 8 22 0 90.605 0.163 0.000 0.000 0.316 N1 P1 #1 N3 #7 C11 10 25 8 22 0 162.342 0.063 0.000 0.000 0.316 N1 C1 #8 C2 #9 C3 10 3 37 37 1 -30.855 0.658 0.000 2.500 0.000 N1 C1 #8 C2 #9 C7 10 3 37 37 1 150.338 0.612 0.000 2.500 0.000 N2 P1 #1 N1 #5 C1 8 25 10 3 0 72.435 0.000 0.000 0.000 0.000 N2 P1 #1 N1 #5 H1 8 25 10 28 0 -102.783 0.000 0.000 0.000 0.000 N2 P1 #1 N3 #7 C10 8 25 8 22 0 -158.808 0.088 0.000 0.000 0.316 N2 P1 #1 N3 #7 C11 8 25 8 22 0 -87.071 0.134 0.000 0.000 0.316 N2 C8 #15 C9 #16 H8 8 22 22 5 0 -106.886 0.209 0.000 0.000 0.236 N2 C8 #15 C9 #16 H9 8 22 22 5 0 104.422 0.199 0.000 0.000 0.236 N2 C9 #16 C8 #15 H6 8 22 22 5 0 -104.848 0.201 0.000 0.000 0.236 N2 C9 #16 C8 #15 H7 8 22 22 5 0 107.226 0.211 0.000 0.000 0.236 N3 P1 #1 N1 #5 C1 8 25 10 3 0 -178.916 0.000 0.000 0.000 0.000 N3 P1 #1 N1 #5 H1 8 25 10 28 0 5.866 0.000 0.000 0.000 0.000 N3 P1 #1 N2 #6 C8 8 25 8 22 0 92.709 0.180 0.000 0.000 0.316 N3 P1 #1 N2 #6 C9 8 25 8 22 0 164.489 0.049 0.000 0.000 0.316 N3 C10 #17 C11 #18 H12 8 22 22 5 0 -107.035 0.210 0.000 0.000 0.236 N3 C10 #17 C11 #18 H13 8 22 22 5 0 104.608 0.200 0.000 0.000 0.236 N3 C11 #18 C10 #17 H10 8 22 22 5 0 107.203 0.210 0.000 0.000 0.236 N3 C11 #18 C10 #17 H11 8 22 22 5 0 -105.226 0.202 0.000 0.000 0.236 C1 C2 #9 C3 #10 C4 3 37 37 37 0 179.887 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 H2 3 37 37 5 0 -1.940 0.008 0.000 7.000 0.000 C1 C2 #9 C7 #14 C6 3 37 37 37 0 -179.928 0.000 0.000 7.000 0.000 C1 C2 #9 C7 #14 H5 3 37 37 5 0 -0.151 0.000 0.000 7.000 0.000 C2 C1 #8 N1 #5 H1 37 3 10 28 2 -6.236 0.071 0.000 6.000 0.000 C2 C3 #10 C4 #11 C5 37 37 37 37 0 0.440 0.000 0.000 7.000 0.000 C2 C3 #10 C4 #11 H3 37 37 37 5 0 179.781 0.000 0.000 7.000 0.000 C2 C7 #14 C6 #13 C5 37 37 37 37 0 -0.258 0.000 0.000 7.000 0.000 C3 C2 #9 C7 #14 C6 37 37 37 37 0 1.241 0.003 0.000 7.000 0.000 C3 C2 #9 C7 #14 H5 37 37 37 5 0 -178.982 0.002 0.000 7.000 0.000 C3 C4 #11 C5 #12 C6 37 37 37 37 0 0.549 0.001 0.000 7.000 0.000 C3 C4 #11 C5 #12 H4 37 37 37 5 0 179.828 0.000 0.000 7.000 0.000 C4 C3 #10 C2 #9 C7 37 37 37 37 0 -1.329 0.004 0.000 7.000 0.000 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000 C5 C4 #11 C3 #10 H2 37 37 37 5 0 -177.782 0.010 0.000 7.000 0.000 C5 C6 #13 O3 #4 C12 37 37 6 1 0 -176.969 0.012 0.000 4.382 0.000 C5 C6 #13 C7 #14 H5 37 37 37 5 0 179.972 0.000 0.000 7.000 0.000 C6 O3 #4 C12 #19 H14 37 6 1 5 0 178.314 0.000 0.000 0.000 0.106 C6 O3 #4 C12 #19 H15 37 6 1 5 0 -63.952 0.001 0.000 0.000 0.106 C6 O3 #4 C12 #19 H16 37 6 1 5 0 60.485 0.000 0.000 0.000 0.106 C6 C5 #12 C4 #11 H3 37 37 37 5 0 -178.795 0.003 0.000 7.000 0.000 C7 C2 #9 C3 #10 H2 37 37 37 5 0 176.844 0.021 0.000 7.000 0.000 C7 C6 #13 O3 #4 C12 37 37 6 1 0 3.155 0.013 0.000 4.382 0.000 C7 C6 #13 C5 #12 H4 37 37 37 5 0 -179.919 0.000 0.000 7.000 0.000 C8 N2 #6 C9 #16 H8 22 8 22 5 0 108.066 0.269 0.000 0.000 0.297 C8 N2 #6 C9 #16 H9 22 8 22 5 0 -109.409 0.275 0.000 0.000 0.297 C9 N2 #6 C8 #15 H6 22 8 22 5 0 108.762 0.272 0.000 0.000 0.297 C9 N2 #6 C8 #15 H7 22 8 22 5 0 -107.643 0.267 0.000 0.000 0.297 C10 N3 #7 C11 #18 H12 22 8 22 5 0 107.870 0.268 0.000 0.000 0.297 C10 N3 #7 C11 #18 H13 22 8 22 5 0 -109.034 0.273 0.000 0.000 0.297 C11 N3 #7 C10 #17 H10 22 8 22 5 0 -107.783 0.268 0.000 0.000 0.297 C11 N3 #7 C10 #17 H11 22 8 22 5 0 108.412 0.270 0.000 0.000 0.297 H2 C3 #10 C4 #11 H3 5 37 37 5 0 1.559 0.005 0.000 7.000 0.000 H3 C4 #11 C5 #12 H4 5 37 37 5 0 0.484 0.000 0.000 7.000 0.000 H6 C8 #15 C9 #16 H8 5 22 22 5 0 148.266 0.129 0.000 0.000 0.236 H6 C8 #15 C9 #16 H9 5 22 22 5 0 -0.426 0.236 0.000 0.000 0.236 H7 C8 #15 C9 #16 H8 5 22 22 5 0 0.340 0.236 0.000 0.000 0.236 H7 C8 #15 C9 #16 H9 5 22 22 5 0 -148.352 0.128 0.000 0.000 0.236 H10 C10 #17 C11 #18 H12 5 22 22 5 0 0.168 0.236 0.000 0.000 0.236 H10 C10 #17 C11 #18 H13 5 22 22 5 0 -148.189 0.129 0.000 0.000 0.236 H11 C10 #17 C11 #18 H12 5 22 22 5 0 147.739 0.132 0.000 0.000 0.236 H11 C10 #17 C11 #18 H13 5 22 22 5 0 -0.618 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 12.2773 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -78.349 24.956 58.444 -33.487 -107.144 3.838 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 P1 #1 3.013 0.377 1.282 -0.906 -69.129 3.623 0.137 O2 #3 O1 #2 3.222 -0.027 0.263 -0.290 40.498 3.559 0.076 N2 #6 O2 #3 3.370 0.007 0.303 -0.296 32.315 3.805 0.067 C1 #8 O1 #2 3.256 0.100 0.487 -0.388 -28.673 3.823 0.068 C1 #8 N2 #6 3.343 0.179 0.632 -0.453 -23.306 4.006 0.070 C1 #8 N3 #7 3.901 -0.068 0.098 -0.166 -20.016 4.006 0.070 C2 #9 P1 #1 4.020 -0.124 0.115 -0.239 7.869 3.995 0.125 C2 #9 O3 #4 3.718 -0.053 0.129 -0.182 -2.066 3.936 0.063 C2 #9 N2 #6 4.669 -0.047 0.013 -0.060 -3.542 4.115 0.069 C3 #10 P1 #1 4.549 -0.083 0.023 -0.106 -16.159 3.995 0.125 C3 #10 O2 #3 3.576 -0.030 0.190 -0.220 5.872 3.916 0.061 C3 #10 O3 #4 4.169 -0.056 0.030 -0.086 4.280 3.936 0.063 C3 #10 N1 #5 2.898 1.905 3.095 -1.190 8.692 4.055 0.068 C4 #11 O3 #4 3.627 -0.039 0.175 -0.213 3.683 3.936 0.063 C4 #11 N1 #5 4.266 -0.062 0.035 -0.097 7.917 4.055 0.068 C4 #11 C1 #8 3.797 -0.046 0.173 -0.219 -5.280 4.095 0.067 C5 #12 C1 #8 4.274 -0.063 0.039 -0.101 -6.264 4.095 0.067 C5 #12 C2 #9 2.785 4.091 5.983 -1.892 -1.136 4.193 0.068 C6 #13 O2 #3 4.189 -0.053 0.025 -0.078 -3.684 3.916 0.061 C6 #13 C1 #8 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067 C6 #13 C3 #10 2.806 3.808 5.613 -1.805 -1.079 4.193 0.068 C7 #14 O2 #3 2.811 1.627 2.665 -1.038 7.444 3.916 0.061 C7 #14 N1 #5 3.634 -0.012 0.266 -0.277 6.956 4.055 0.068 C7 #14 C4 #11 2.795 3.959 5.811 -1.852 1.970 4.193 0.068 C8 #15 O1 #2 3.129 0.265 0.766 -0.501 2.303 3.823 0.068 C8 #15 O2 #3 4.351 -0.041 0.010 -0.052 1.806 3.776 0.066 C8 #15 N1 #5 4.021 -0.068 0.053 -0.122 1.763 3.938 0.070 C8 #15 N3 #7 3.474 0.052 0.406 -0.354 1.733 4.006 0.070 C8 #15 C1 #8 4.596 -0.043 0.010 -0.053 -1.632 3.984 0.068 C9 #16 O1 #2 3.147 0.236 0.720 -0.484 2.290 3.823 0.068 C9 #16 O2 #3 3.162 0.154 0.570 -0.416 2.475 3.776 0.066 C9 #16 N1 #5 3.492 0.005 0.311 -0.305 2.026 3.938 0.070 C9 #16 N3 #7 3.979 -0.070 0.076 -0.146 1.516 4.006 0.070 C9 #16 C1 #8 3.641 -0.035 0.210 -0.244 -2.055 3.984 0.068 C10 #17 O1 #2 3.048 0.429 1.023 -0.594 2.363 3.823 0.068 C10 #17 N1 #5 3.405 0.059 0.418 -0.359 2.077 3.938 0.070 C10 #17 N2 #6 3.963 -0.070 0.080 -0.150 1.522 4.006 0.070 C11 #18 O1 #2 3.104 0.311 0.839 -0.528 2.322 3.823 0.068 C11 #18 N1 #5 3.944 -0.070 0.068 -0.138 1.797 3.938 0.070 C11 #18 N2 #6 3.410 0.105 0.504 -0.399 1.765 4.006 0.070 C11 #18 C8 #15 3.713 -0.050 0.165 -0.215 0.156 3.984 0.068 C12 #19 C2 #9 4.237 -0.063 0.040 -0.103 1.869 4.075 0.067 C12 #19 C5 #12 3.629 -0.002 0.281 -0.283 -2.843 4.075 0.067 C12 #19 C7 #14 2.835 2.514 3.899 -1.385 -3.626 4.075 0.067 H1 #20 N3 #7 2.517 -0.015 0.033 -0.048 -20.960 2.657 0.017 H1 #20 C2 #9 2.592 0.397 0.763 -0.366 3.007 3.403 0.031 H1 #20 C3 #10 2.621 0.339 0.680 -0.340 -6.901 3.403 0.031 H1 #20 C10 #17 3.224 -0.032 0.044 -0.076 -1.576 3.299 0.033 H2 #21 N1 #5 2.672 0.464 0.847 -0.383 -12.554 3.563 0.030 H2 #21 C1 #8 2.776 0.332 0.646 -0.314 7.189 3.633 0.027 H2 #21 C5 #12 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H2 #21 C6 #13 3.891 -0.024 0.018 -0.042 1.043 3.793 0.025 H2 #21 C7 #14 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #21 H1 #20 2.199 0.163 0.362 -0.199 8.195 2.792 0.021 H3 #22 C2 #9 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H3 #22 C6 #13 3.410 -0.006 0.093 -0.098 0.891 3.793 0.025 H3 #22 C7 #14 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #22 H2 #21 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H4 #23 O3 #4 2.522 0.473 0.897 -0.423 -5.266 3.325 0.035 H4 #23 C2 #9 3.873 -0.024 0.019 -0.043 1.094 3.793 0.025 H4 #23 C3 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #23 C7 #14 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #23 H3 #22 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H5 #24 O2 #3 2.511 0.425 0.833 -0.408 -11.084 3.280 0.036 H5 #24 O3 #4 2.771 0.092 0.323 -0.231 -4.800 3.325 0.035 H5 #24 C1 #8 2.644 0.623 1.051 -0.428 7.540 3.633 0.027 H5 #24 C3 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #24 C4 #11 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #24 C5 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #24 C12 #19 2.565 0.813 1.314 -0.501 5.333 3.599 0.028 H6 #25 P1 #1 3.565 -0.058 0.039 -0.097 10.276 3.449 0.061 H7 #26 P1 #1 2.801 0.275 0.743 -0.468 13.033 3.449 0.061 H7 #26 O1 #2 2.758 0.133 0.385 -0.253 -8.279 3.368 0.034 H7 #26 N3 #7 3.527 -0.026 0.045 -0.071 -5.420 3.667 0.028 H7 #26 C11 #18 3.436 -0.023 0.056 -0.079 -0.400 3.633 0.027 H8 #27 P1 #1 2.791 0.292 0.771 -0.479 13.075 3.449 0.061 H8 #27 O1 #2 2.790 0.104 0.339 -0.234 -8.186 3.368 0.034 H8 #27 O2 #3 2.643 0.189 0.483 -0.294 -7.029 3.280 0.036 H8 #27 N1 #5 3.503 -0.030 0.037 -0.066 -6.411 3.563 0.030 H8 #27 C1 #8 3.397 -0.021 0.064 -0.085 5.238 3.633 0.027 H8 #27 H6 #25 3.125 -0.020 0.011 -0.031 0.784 2.970 0.022 H8 #27 H7 #26 2.527 0.033 0.156 -0.123 0.967 2.970 0.022 H9 #28 P1 #1 3.556 -0.058 0.041 -0.099 10.303 3.449 0.061 H9 #28 O2 #3 3.532 -0.031 0.014 -0.045 -5.284 3.280 0.036 H9 #28 H6 #25 2.535 0.029 0.150 -0.121 0.963 2.970 0.022 H9 #28 H7 #26 3.126 -0.020 0.011 -0.031 0.784 2.970 0.022 H10 #29 P1 #1 2.807 0.263 0.724 -0.461 13.003 3.449 0.061 H10 #29 O1 #2 2.657 0.259 0.580 -0.321 -8.588 3.368 0.034 H10 #29 N1 #5 3.457 -0.029 0.044 -0.072 -6.497 3.563 0.030 H11 #30 P1 #1 3.579 -0.057 0.038 -0.095 10.237 3.449 0.061 H12 #31 P1 #1 2.795 0.285 0.759 -0.474 13.058 3.449 0.061 H12 #31 O1 #2 2.761 0.129 0.380 -0.250 -8.268 3.368 0.034 H12 #31 N2 #6 3.418 -0.021 0.067 -0.088 -5.590 3.667 0.028 H12 #31 C8 #15 3.353 -0.017 0.075 -0.093 -0.410 3.633 0.027 H12 #31 H7 #26 2.789 -0.017 0.048 -0.065 1.170 2.970 0.022 H12 #31 H10 #29 2.528 0.032 0.155 -0.123 0.966 2.970 0.022 H12 #31 H11 #30 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H13 #32 P1 #1 3.566 -0.058 0.039 -0.097 10.274 3.449 0.061 H13 #32 H10 #29 3.126 -0.020 0.011 -0.031 0.784 2.970 0.022 H13 #32 H11 #30 2.529 0.032 0.155 -0.123 0.966 2.970 0.022 H14 #33 C6 #13 3.279 0.021 0.147 -0.127 0.000 3.793 0.025 H14 #33 C7 #14 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H15 #34 C5 #12 4.018 -0.022 0.012 -0.034 0.000 3.793 0.025 H15 #34 C6 #13 2.713 0.682 1.110 -0.428 0.000 3.793 0.025 H15 #34 C7 #14 2.832 0.406 0.732 -0.326 0.000 3.793 0.025 H15 #34 H5 #24 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H16 #35 C5 #12 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H16 #35 C6 #13 2.691 0.751 1.202 -0.452 0.000 3.793 0.025 H16 #35 C7 #14 2.825 0.418 0.749 -0.331 0.000 3.793 0.025 H16 #35 H5 #24 2.384 0.121 0.301 -0.180 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FBATNB : 1-(N-FLUORO-N-T-BUTYL)AMINO-2,4,6-TRINITROBENZENE 9909908411 MOL halgren O E = 116.4415 G = 9.75E-07 MMFF94S New Structure Name/Conformational Index: FBATNB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 1 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 1 F1 #11 11 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H11 #22 5 N1 #23 40 N2 #24 45 N3 #25 45 N4 #26 45 O1 #27 32 O2 #28 32 O3 #29 32 O4 #30 32 O5 #31 32 O6 #32 32 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CR C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 CR F1 #11 F H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H11 #22 HC N1 #23 NC=C N2 #24 NO2 N3 #25 NO2 N4 #26 NO2 O1 #27 O2N O2 #28 O2N O3 #29 O2N O4 #30 O2N O5 #31 O2N O6 #32 O2N OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 0.000 C3 #3 0.133 C4 #4 -0.150 C5 #5 0.133 C6 #6 -0.150 C7 #7 0.133 C8 #8 0.369 C9 #9 0.000 C10 #10 0.000 F1 #11 -0.053 H1 #12 0.150 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 -0.416 N2 #24 0.907 N3 #25 0.907 N4 #26 0.907 O1 #27 -0.520 O2 #28 -0.520 O3 #29 -0.520 O4 #30 -0.520 O5 #31 -0.520 O6 #32 -0.520 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 F1 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 0.000 N2 #24 0.000 N3 #25 0.000 N4 #26 0.000 O1 #27 0.000 O2 #28 0.000 O3 #29 0.000 O4 #30 0.000 O5 #31 0.000 O6 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 116.44155 Bond Stretching 4.40245 Angle Bending 18.52519 Out-of-Plane Bending 3.01584 Stretch-Bend 1.57690 Bond Torsion Rotatable Bonds 24.61804 Ring Bonds 0.31209 Total Torsion 24.93012 Nonbonded vdW Repulsion 84.44978 vdW Attraction -46.97163 Net vdW 37.47815 Electrostatic 26.51290 RMS gradient = 3.33E-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 ---------------------------------------------------------------------------------------- C1 #1 C3 #3 37 37 0 1.412 1.374 0.038 0.534 5.573 C1 #1 C7 #7 37 37 0 1.415 1.374 0.041 0.615 5.573 C1 #1 N1 #23 37 40 0 1.385 1.398 -0.013 0.072 6.168 C2 #2 C8 #8 1 1 0 1.533 1.508 0.025 0.182 4.258 C2 #2 H2 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #2 H3 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #2 H11 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 C4 #4 37 37 0 1.411 1.374 0.037 0.506 5.573 C3 #3 N2 #24 37 45 0 1.449 1.431 0.018 0.101 4.705 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.152 5.573 C4 #4 H1 #12 37 5 0 1.091 1.084 0.007 0.017 5.306 C5 #5 C6 #6 37 37 0 1.394 1.374 0.020 0.149 5.573 C5 #5 N3 #25 37 45 0 1.469 1.431 0.038 0.445 4.705 C6 #6 C7 #7 37 37 0 1.410 1.374 0.036 0.494 5.573 C6 #6 H4 #15 37 5 0 1.091 1.084 0.007 0.017 5.306 C7 #7 N4 #26 37 45 0 1.455 1.431 0.024 0.190 4.705 C8 #8 C9 #9 1 1 0 1.535 1.508 0.027 0.204 4.258 C8 #8 C10 #10 1 1 0 1.541 1.508 0.033 0.305 4.258 C8 #8 N1 #23 1 40 0 1.477 1.446 0.031 0.316 4.922 C9 #9 H5 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #9 H6 #17 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #9 H7 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H8 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #10 H9 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #10 H10 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 F1 #11 N1 #23 11 40 0 1.433 1.440 -0.007 0.017 4.187 N2 #24 O1 #27 45 32 0 1.237 1.233 0.004 0.009 9.420 N2 #24 O2 #28 45 32 0 1.236 1.233 0.003 0.007 9.420 N3 #25 O3 #29 45 32 0 1.237 1.233 0.004 0.012 9.420 N3 #25 O4 #30 45 32 0 1.237 1.233 0.004 0.012 9.420 N4 #26 O5 #31 45 32 0 1.238 1.233 0.005 0.018 9.420 N4 #26 O6 #32 45 32 0 1.236 1.233 0.003 0.005 9.420 TOTAL BOND STRAIN ENERGY = 4.4024 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C1 #1 C7 37 37 37 0 113.857 119.977 -6.120 0.573 0.669 C3 C1 #1 N1 37 37 40 0 125.104 121.633 3.471 0.269 1.045 C7 C1 #1 N1 37 37 40 0 120.999 121.633 -0.634 0.009 1.045 C8 C2 #2 H2 1 1 5 0 111.649 110.549 1.100 0.017 0.636 C8 C2 #2 H3 1 1 5 0 111.116 110.549 0.567 0.004 0.636 C8 C2 #2 H11 1 1 5 0 111.155 110.549 0.606 0.005 0.636 H2 C2 #2 H3 5 1 5 0 107.395 108.836 -1.441 0.024 0.516 H2 C2 #2 H11 5 1 5 0 108.275 108.836 -0.561 0.004 0.516 H3 C2 #2 H11 5 1 5 0 107.047 108.836 -1.789 0.037 0.516 C1 C3 #3 C4 37 37 37 0 123.904 119.977 3.927 0.220 0.669 C1 C3 #3 N2 37 37 45 0 121.548 112.337 9.211 1.939 1.114 C4 C3 #3 N2 37 37 45 0 114.548 112.337 2.211 0.118 1.114 C3 C4 #4 C5 37 37 37 0 119.154 119.977 -0.823 0.010 0.669 C3 C4 #4 H1 37 37 5 0 119.822 120.571 -0.749 0.007 0.563 C5 C4 #4 H1 37 37 5 0 121.023 120.571 0.452 0.003 0.563 C4 C5 #5 C6 37 37 37 0 119.990 119.977 0.013 0.000 0.669 C4 C5 #5 N3 37 37 45 0 119.983 112.337 7.646 1.352 1.114 C6 C5 #5 N3 37 37 45 0 120.019 112.337 7.682 1.364 1.114 C5 C6 #6 C7 37 37 37 0 119.013 119.977 -0.964 0.014 0.669 C5 C6 #6 H4 37 37 5 0 120.989 120.571 0.418 0.002 0.563 C7 C6 #6 H4 37 37 5 0 119.989 120.571 -0.582 0.004 0.563 C1 C7 #7 C6 37 37 37 0 123.995 119.977 4.018 0.230 0.669 C1 C7 #7 N4 37 37 45 0 120.438 112.337 8.101 1.512 1.114 C6 C7 #7 N4 37 37 45 0 115.490 112.337 3.153 0.237 1.114 C2 C8 #8 C9 1 1 1 0 108.730 109.608 -0.878 0.014 0.851 C2 C8 #8 C10 1 1 1 0 108.975 109.608 -0.633 0.008 0.851 C2 C8 #8 N1 1 1 40 0 111.270 108.678 2.592 0.163 1.130 C9 C8 #8 C10 1 1 1 0 108.108 109.608 -1.500 0.042 0.851 C9 C8 #8 N1 1 1 40 0 112.132 108.678 3.454 0.288 1.130 C10 C8 #8 N1 1 1 40 0 107.528 108.678 -1.150 0.033 1.130 C8 C9 #9 H5 1 1 5 0 111.467 110.549 0.918 0.012 0.636 C8 C9 #9 H6 1 1 5 0 110.950 110.549 0.401 0.002 0.636 C8 C9 #9 H7 1 1 5 0 111.863 110.549 1.314 0.024 0.636 H5 C9 #9 H6 5 1 5 0 106.804 108.836 -2.032 0.047 0.516 H5 C9 #9 H7 5 1 5 0 108.318 108.836 -0.518 0.003 0.516 H6 C9 #9 H7 5 1 5 0 107.203 108.836 -1.633 0.031 0.516 C8 C10 #10 H8 1 1 5 0 111.472 110.549 0.923 0.012 0.636 C8 C10 #10 H9 1 1 5 0 111.051 110.549 0.502 0.004 0.636 C8 C10 #10 H10 1 1 5 0 111.359 110.549 0.810 0.009 0.636 H8 C10 #10 H9 5 1 5 0 107.283 108.836 -1.553 0.028 0.516 H8 C10 #10 H10 5 1 5 0 107.591 108.836 -1.245 0.018 0.516 H9 C10 #10 H10 5 1 5 0 107.892 108.836 -0.944 0.010 0.516 C1 N1 #23 C8 37 40 1 0 129.280 107.349 21.931 7.456 0.835 C1 N1 #23 F1 37 40 11 0 107.697 101.687 6.010 1.173 1.546 C8 N1 #23 F1 1 40 11 0 108.789 104.665 4.124 0.520 1.436 C3 N2 #24 O1 37 45 32 0 116.608 117.857 -1.249 0.045 1.298 C3 N2 #24 O2 37 45 32 0 116.892 117.857 -0.965 0.027 1.298 O1 N2 #24 O2 32 45 32 0 126.279 128.036 -1.757 0.101 1.467 C5 N3 #25 O3 37 45 32 0 117.434 117.857 -0.423 0.005 1.298 C5 N3 #25 O4 37 45 32 0 117.449 117.857 -0.408 0.005 1.298 O3 N3 #25 O4 32 45 32 0 125.117 128.036 -2.919 0.280 1.467 C7 N4 #26 O5 37 45 32 0 116.395 117.857 -1.462 0.061 1.298 C7 N4 #26 O6 37 45 32 0 117.687 117.857 -0.170 0.001 1.298 O5 N4 #26 O6 32 45 32 0 125.871 128.036 -2.165 0.153 1.467 TOTAL ANGLE STRAIN ENERGY = 18.5252 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C1 #1 C7 37 37 37 0 113.857 -6.120 0.038 0.239 -0.411 C7 C1 #1 C3 37 37 37 0 113.857 -6.120 0.041 0.258 -0.411 C3 C1 #1 N1 37 37 40 0 125.104 3.471 0.038 0.142 0.429 N1 C1 #1 C3 40 37 37 0 125.104 3.471 -0.013 -0.099 0.901 C7 C1 #1 N1 37 37 40 0 120.999 -0.634 0.041 -0.028 0.429 N1 C1 #1 C7 40 37 37 0 120.999 -0.634 -0.013 0.018 0.901 C8 C2 #2 H2 1 1 5 0 111.649 1.100 0.025 0.016 0.227 H2 C2 #2 C8 5 1 1 0 111.649 1.100 0.002 0.000 0.070 C8 C2 #2 H3 1 1 5 0 111.116 0.567 0.025 0.008 0.227 H3 C2 #2 C8 5 1 1 0 111.116 0.567 0.003 0.000 0.070 C8 C2 #2 H11 1 1 5 0 111.155 0.606 0.025 0.009 0.227 H11 C2 #2 C8 5 1 1 0 111.155 0.606 0.001 0.000 0.070 H2 C2 #2 H3 5 1 5 0 107.395 -1.441 0.002 -0.001 0.115 H3 C2 #2 H2 5 1 5 0 107.395 -1.441 0.003 -0.001 0.115 H2 C2 #2 H11 5 1 5 0 108.275 -0.561 0.002 0.000 0.115 H11 C2 #2 H2 5 1 5 0 108.275 -0.561 0.001 0.000 0.115 H3 C2 #2 H11 5 1 5 0 107.047 -1.789 0.003 -0.002 0.115 H11 C2 #2 H3 5 1 5 0 107.047 -1.789 0.001 -0.001 0.115 C1 C3 #3 C4 37 37 37 0 123.904 3.927 0.038 -0.154 -0.411 C4 C3 #3 C1 37 37 37 0 123.904 3.927 0.037 -0.149 -0.411 C1 C3 #3 N2 37 37 45 0 121.548 9.211 0.038 0.263 0.300 N2 C3 #3 C1 45 37 37 0 121.548 9.211 0.018 0.122 0.300 C4 C3 #3 N2 37 37 45 0 114.548 2.211 0.037 0.061 0.300 N2 C3 #3 C4 45 37 37 0 114.548 2.211 0.018 0.029 0.300 C3 C4 #4 C5 37 37 37 0 119.154 -0.823 0.037 0.031 -0.411 C5 C4 #4 C3 37 37 37 0 119.154 -0.823 0.020 0.017 -0.411 C3 C4 #4 H1 37 37 5 0 119.822 -0.749 0.037 -0.017 0.250 H1 C4 #4 C3 5 37 37 0 119.822 -0.749 0.007 -0.004 0.279 C5 C4 #4 H1 37 37 5 0 121.023 0.452 0.020 0.006 0.250 H1 C4 #4 C5 5 37 37 0 121.023 0.452 0.007 0.002 0.279 C4 C5 #5 C6 37 37 37 0 119.990 0.013 0.020 0.000 -0.411 C6 C5 #5 C4 37 37 37 0 119.990 0.013 0.020 0.000 -0.411 C4 C5 #5 N3 37 37 45 0 119.983 7.646 0.020 0.114 0.300 N3 C5 #5 C4 45 37 37 0 119.983 7.646 0.038 0.217 0.300 C6 C5 #5 N3 37 37 45 0 120.019 7.682 0.020 0.114 0.300 N3 C5 #5 C6 45 37 37 0 120.019 7.682 0.038 0.218 0.300 C5 C6 #6 C7 37 37 37 0 119.013 -0.964 0.020 0.020 -0.411 C7 C6 #6 C5 37 37 37 0 119.013 -0.964 0.036 0.036 -0.411 C5 C6 #6 H4 37 37 5 0 120.989 0.418 0.020 0.005 0.250 H4 C6 #6 C5 5 37 37 0 120.989 0.418 0.007 0.002 0.279 C7 C6 #6 H4 37 37 5 0 119.989 -0.582 0.036 -0.013 0.250 H4 C6 #6 C7 5 37 37 0 119.989 -0.582 0.007 -0.003 0.279 C1 C7 #7 C6 37 37 37 0 123.995 4.018 0.041 -0.169 -0.411 C6 C7 #7 C1 37 37 37 0 123.995 4.018 0.036 -0.151 -0.411 C1 C7 #7 N4 37 37 45 0 120.438 8.101 0.041 0.249 0.300 N4 C7 #7 C1 45 37 37 0 120.438 8.101 0.024 0.148 0.300 C6 C7 #7 N4 37 37 45 0 115.490 3.153 0.036 0.086 0.300 N4 C7 #7 C6 45 37 37 0 115.490 3.153 0.024 0.058 0.300 C2 C8 #8 C9 1 1 1 0 108.730 -0.878 0.025 -0.011 0.206 C9 C8 #8 C2 1 1 1 0 108.730 -0.878 0.027 -0.012 0.206 C2 C8 #8 C10 1 1 1 0 108.975 -0.633 0.025 -0.008 0.206 C10 C8 #8 C2 1 1 1 0 108.975 -0.633 0.033 -0.011 0.206 C2 C8 #8 N1 1 1 40 0 111.270 2.592 0.025 0.049 0.300 N1 C8 #8 C2 40 1 1 0 111.270 2.592 0.031 0.060 0.300 C9 C8 #8 C10 1 1 1 0 108.108 -1.500 0.027 -0.021 0.206 C10 C8 #8 C9 1 1 1 0 108.108 -1.500 0.033 -0.025 0.206 C9 C8 #8 N1 1 1 40 0 112.132 3.454 0.027 0.069 0.300 N1 C8 #8 C9 40 1 1 0 112.132 3.454 0.031 0.080 0.300 C10 C8 #8 N1 1 1 40 0 107.528 -1.150 0.033 -0.028 0.300 N1 C8 #8 C10 40 1 1 0 107.528 -1.150 0.031 -0.027 0.300 C8 C9 #9 H5 1 1 5 0 111.467 0.918 0.027 0.014 0.227 H5 C9 #9 C8 5 1 1 0 111.467 0.918 0.001 0.000 0.070 C8 C9 #9 H6 1 1 5 0 110.950 0.401 0.027 0.006 0.227 H6 C9 #9 C8 5 1 1 0 110.950 0.401 0.004 0.000 0.070 C8 C9 #9 H7 1 1 5 0 111.863 1.314 0.027 0.020 0.227 H7 C9 #9 C8 5 1 1 0 111.863 1.314 0.002 0.001 0.070 H5 C9 #9 H6 5 1 5 0 106.804 -2.032 0.001 -0.001 0.115 H6 C9 #9 H5 5 1 5 0 106.804 -2.032 0.004 -0.002 0.115 H5 C9 #9 H7 5 1 5 0 108.318 -0.518 0.001 0.000 0.115 H7 C9 #9 H5 5 1 5 0 108.318 -0.518 0.002 0.000 0.115 H6 C9 #9 H7 5 1 5 0 107.203 -1.633 0.004 -0.002 0.115 H7 C9 #9 H6 5 1 5 0 107.203 -1.633 0.002 -0.001 0.115 C8 C10 #10 H8 1 1 5 0 111.472 0.923 0.033 0.017 0.227 H8 C10 #10 C8 5 1 1 0 111.472 0.923 0.003 0.000 0.070 C8 C10 #10 H9 1 1 5 0 111.051 0.502 0.033 0.009 0.227 H9 C10 #10 C8 5 1 1 0 111.051 0.502 0.003 0.000 0.070 C8 C10 #10 H10 1 1 5 0 111.359 0.810 0.033 0.015 0.227 H10 C10 #10 C8 5 1 1 0 111.359 0.810 0.003 0.000 0.070 H8 C10 #10 H9 5 1 5 0 107.283 -1.553 0.003 -0.001 0.115 H9 C10 #10 H8 5 1 5 0 107.283 -1.553 0.003 -0.002 0.115 H8 C10 #10 H10 5 1 5 0 107.591 -1.245 0.003 -0.001 0.115 H10 C10 #10 H8 5 1 5 0 107.591 -1.245 0.003 -0.001 0.115 H9 C10 #10 H10 5 1 5 0 107.892 -0.944 0.003 -0.001 0.115 H10 C10 #10 H9 5 1 5 0 107.892 -0.944 0.003 -0.001 0.115 C1 N1 #23 C8 37 40 1 0 129.280 21.931 -0.013 -0.409 0.590 C8 N1 #23 C1 1 40 37 0 129.280 21.931 0.031 0.260 0.153 C1 N1 #23 F1 37 40 11 0 107.697 6.010 -0.013 -0.057 0.300 F1 N1 #23 C1 11 40 37 0 107.697 6.010 -0.007 -0.034 0.300 C8 N1 #23 F1 1 40 11 0 108.789 4.124 0.031 0.096 0.300 F1 N1 #23 C8 11 40 1 0 108.789 4.124 -0.007 -0.023 0.300 C3 N2 #24 O1 37 45 32 0 116.608 -1.249 0.018 -0.017 0.300 O1 N2 #24 C3 32 45 37 0 116.608 -1.249 0.004 -0.003 0.300 C3 N2 #24 O2 37 45 32 0 116.892 -0.965 0.018 -0.013 0.300 O2 N2 #24 C3 32 45 37 0 116.892 -0.965 0.003 -0.002 0.300 O1 N2 #24 O2 32 45 32 0 126.279 -1.757 0.004 -0.005 0.300 O2 N2 #24 O1 32 45 32 0 126.279 -1.757 0.003 -0.004 0.300 C5 N3 #25 O3 37 45 32 0 117.434 -0.423 0.038 -0.012 0.300 O3 N3 #25 C5 32 45 37 0 117.434 -0.423 0.004 -0.001 0.300 C5 N3 #25 O4 37 45 32 0 117.449 -0.408 0.038 -0.012 0.300 O4 N3 #25 C5 32 45 37 0 117.449 -0.408 0.004 -0.001 0.300 O3 N3 #25 O4 32 45 32 0 125.117 -2.919 0.004 -0.009 0.300 O4 N3 #25 O3 32 45 32 0 125.117 -2.919 0.004 -0.009 0.300 C7 N4 #26 O5 37 45 32 0 116.395 -1.462 0.024 -0.027 0.300 O5 N4 #26 C7 32 45 37 0 116.395 -1.462 0.005 -0.006 0.300 C7 N4 #26 O6 37 45 32 0 117.687 -0.170 0.024 -0.003 0.300 O6 N4 #26 C7 32 45 37 0 117.687 -0.170 0.003 0.000 0.300 O5 N4 #26 O6 32 45 32 0 125.871 -2.165 0.005 -0.008 0.300 O6 N4 #26 O5 32 45 32 0 125.871 -2.165 0.003 -0.005 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5769 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C1 C7 N1 #23 37 37 37 40 -1.866 0.004 0.046 C3 C1 N1 C7 #7 37 37 40 37 2.086 0.004 0.046 C7 C1 N1 C3 #3 37 37 40 37 -1.991 0.004 0.046 C1 C3 C4 N2 #24 37 37 37 45 0.062 0.000 0.035 C1 C3 N2 C4 #4 37 37 45 37 -0.060 0.000 0.035 C4 C3 N2 C1 #1 37 37 45 37 0.000 0.000 0.035 C3 C4 C5 H1 #12 37 37 37 5 0.308 0.000 0.015 C3 C4 H1 C5 #5 37 37 5 37 -0.310 0.000 0.015 C5 C4 H1 C3 #3 37 37 5 37 0.314 0.000 0.015 C4 C5 C6 N3 #25 37 37 37 45 0.861 0.001 0.035 C4 C5 N3 C6 #6 37 37 45 37 -0.861 0.001 0.035 C6 C5 N3 C4 #4 37 37 45 37 0.861 0.001 0.035 C5 C6 C7 H4 #15 37 37 37 5 0.953 0.000 0.015 C5 C6 H4 C7 #7 37 37 5 37 -0.972 0.000 0.015 C7 C6 H4 C5 #5 37 37 5 37 0.962 0.000 0.015 C1 C7 C6 N4 #26 37 37 37 45 -2.897 0.006 0.035 C1 C7 N4 C6 #6 37 37 45 37 2.785 0.006 0.035 C6 C7 N4 C1 #1 37 37 45 37 -2.660 0.005 0.035 C1 N1 C8 F1 #11 37 40 1 11 43.036 1.218 0.030 C1 N1 F1 C8 #8 37 40 11 1 -33.677 0.746 0.030 C8 N1 F1 C1 #1 1 40 11 37 33.918 0.757 0.030 C3 N2 O1 O2 #28 37 45 32 32 4.508 0.067 0.150 C3 N2 O2 O1 #27 37 45 32 32 -4.519 0.067 0.150 O1 N2 O2 C3 #3 32 45 32 37 5.001 0.082 0.150 C5 N3 O3 O4 #30 37 45 32 32 0.109 0.000 0.150 C5 N3 O4 O3 #29 37 45 32 32 -0.109 0.000 0.150 O3 N3 O4 C5 #5 32 45 32 37 0.118 0.000 0.150 C7 N4 O5 O6 #32 37 45 32 32 -2.087 0.014 0.150 C7 N4 O6 O5 #31 37 45 32 32 2.111 0.015 0.150 O5 N4 O6 C7 #7 32 45 32 37 -2.307 0.018 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 3.0158 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C3 #3 C4 #4 C5 37 37 37 37 0 -1.063 0.002 0.000 7.000 0.000 C1 C3 #3 C4 #4 H1 37 37 37 5 0 179.292 0.001 0.000 7.000 0.000 C1 C3 #3 N2 #24 O1 37 37 45 32 0 -93.109 1.795 0.000 1.800 0.000 C1 C3 #3 N2 #24 O2 37 37 45 32 0 91.947 1.798 0.000 1.800 0.000 C1 C7 #7 C6 #6 C5 37 37 37 37 0 1.513 0.005 0.000 7.000 0.000 C1 C7 #7 C6 #6 H4 37 37 37 5 0 -179.588 0.000 0.000 7.000 0.000 C1 C7 #7 N4 #26 O5 37 37 45 32 0 124.688 1.217 0.000 1.800 0.000 C1 C7 #7 N4 #26 O6 37 37 45 32 0 -57.669 1.285 0.000 1.800 0.000 C1 N1 #23 C8 #8 C2 37 40 1 1 0 -73.456 0.030 0.000 0.000 0.250 C1 N1 #23 C8 #8 C9 37 40 1 1 0 48.571 0.022 0.000 0.000 0.250 C1 N1 #23 C8 #8 C10 37 40 1 1 0 167.278 0.027 0.000 0.000 0.250 C2 C8 #8 C9 #9 H5 1 1 1 5 0 -173.367 0.002 0.639 -0.630 0.264 C2 C8 #8 C9 #9 H6 1 1 1 5 0 -54.473 0.093 0.639 -0.630 0.264 C2 C8 #8 C9 #9 H7 1 1 1 5 0 65.187 -0.061 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H8 1 1 1 5 0 -58.735 0.025 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H9 1 1 1 5 0 -178.304 0.000 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H10 1 1 1 5 0 61.432 -0.013 0.639 -0.630 0.264 C2 C8 #8 N1 #23 F1 1 1 40 11 0 60.417 0.000 0.000 0.000 0.250 C3 C1 #1 C7 #7 C6 37 37 37 37 0 -3.299 0.023 0.000 7.000 0.000 C3 C1 #1 C7 #7 N4 37 37 37 45 0 173.341 0.094 0.000 7.000 0.000 C3 C1 #1 N1 #23 C8 37 37 40 1 0 94.757 4.305 0.000 4.095 0.382 C3 C1 #1 N1 #23 F1 37 37 40 11 0 -39.488 1.618 0.000 4.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.004 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 N3 37 37 37 45 0 179.990 0.000 0.000 7.000 0.000 C4 C3 #3 C1 #1 C7 37 37 37 37 0 3.068 0.020 0.000 7.000 0.000 C4 C3 #3 C1 #1 N1 37 37 37 40 0 -179.213 0.001 0.000 7.000 0.000 C4 C3 #3 N2 #24 O1 37 37 45 32 0 86.957 1.795 0.000 1.800 0.000 C4 C3 #3 N2 #24 O2 37 37 45 32 0 -87.987 1.798 0.000 1.800 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.791 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 -178.097 0.008 0.000 7.000 0.000 C4 C5 #5 N3 #25 O3 37 37 45 32 0 -3.508 0.007 0.000 1.800 0.000 C4 C5 #5 N3 #25 O4 37 37 45 32 0 176.615 0.006 0.000 1.800 0.000 C5 C4 #4 C3 #3 N2 37 37 37 45 0 178.869 0.003 0.000 7.000 0.000 C5 C6 #6 C7 #7 N4 37 37 37 45 0 -175.278 0.047 0.000 7.000 0.000 C6 C5 #5 C4 #4 H1 37 37 37 5 0 178.637 0.004 0.000 7.000 0.000 C6 C5 #5 N3 #25 O3 37 37 45 32 0 177.486 0.003 0.000 1.800 0.000 C6 C5 #5 N3 #25 O4 37 37 45 32 0 -2.391 0.003 0.000 1.800 0.000 C6 C7 #7 C1 #1 N1 37 37 37 40 0 178.879 0.003 0.000 7.000 0.000 C6 C7 #7 N4 #26 O5 37 37 45 32 0 -58.398 1.306 0.000 1.800 0.000 C6 C7 #7 N4 #26 O6 37 37 45 32 0 119.245 1.370 0.000 1.800 0.000 C7 C1 #1 C3 #3 N2 37 37 37 45 0 -176.859 0.021 0.000 7.000 0.000 C7 C1 #1 N1 #23 C8 37 37 40 1 0 -87.678 4.256 0.000 4.095 0.382 C7 C1 #1 N1 #23 F1 37 37 40 11 0 138.077 1.786 0.000 4.000 0.000 C7 C6 #6 C5 #5 N3 37 37 37 45 0 179.797 0.000 0.000 7.000 0.000 C9 C8 #8 C2 #2 H2 1 1 1 5 0 -177.891 0.000 0.639 -0.630 0.264 C9 C8 #8 C2 #2 H3 1 1 1 5 0 62.235 -0.024 0.639 -0.630 0.264 C9 C8 #8 C2 #2 H11 1 1 1 5 0 -56.871 0.054 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H8 1 1 1 5 0 -176.750 0.000 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H9 1 1 1 5 0 63.681 -0.043 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H10 1 1 1 5 0 -56.583 0.059 0.639 -0.630 0.264 C9 C8 #8 N1 #23 F1 1 1 40 11 0 -177.556 0.001 0.000 0.000 0.250 C10 C8 #8 C2 #2 H2 1 1 1 5 0 64.487 -0.052 0.639 -0.630 0.264 C10 C8 #8 C2 #2 H3 1 1 1 5 0 -55.387 0.078 0.639 -0.630 0.264 C10 C8 #8 C2 #2 H11 1 1 1 5 0 -174.493 0.001 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H5 1 1 1 5 0 -55.196 0.081 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H6 1 1 1 5 0 63.698 -0.043 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H7 1 1 1 5 0 -176.642 0.000 0.639 -0.630 0.264 C10 C8 #8 N1 #23 F1 1 1 40 11 0 -58.849 0.000 0.000 0.000 0.250 H1 C4 #4 C3 #3 N2 5 37 37 45 0 -0.776 0.001 0.000 7.000 0.000 H1 C4 #4 C5 #5 N3 5 37 37 45 0 -0.369 0.000 0.000 7.000 0.000 H2 C2 #2 C8 #8 N1 5 1 1 40 0 -53.912 0.008 0.000 0.000 0.300 H3 C2 #2 C8 #8 N1 5 1 1 40 0 -173.786 0.008 0.000 0.000 0.300 H4 C6 #6 C5 #5 N3 5 37 37 45 0 0.908 0.002 0.000 7.000 0.000 H4 C6 #6 C7 #7 N4 5 37 37 45 0 3.622 0.028 0.000 7.000 0.000 H5 C9 #9 C8 #8 N1 5 1 1 40 0 63.168 0.002 0.000 0.000 0.300 H6 C9 #9 C8 #8 N1 5 1 1 40 0 -177.938 0.001 0.000 0.000 0.300 H7 C9 #9 C8 #8 N1 5 1 1 40 0 -58.277 0.001 0.000 0.000 0.300 H8 C10 #10 C8 #8 N1 5 1 1 40 0 61.987 0.001 0.000 0.000 0.300 H9 C10 #10 C8 #8 N1 5 1 1 40 0 -57.582 0.001 0.000 0.000 0.300 H10 C10 #10 C8 #8 N1 5 1 1 40 0 -177.845 0.001 0.000 0.000 0.300 H11 C2 #2 C8 #8 N1 5 1 1 40 0 67.108 0.010 0.000 0.000 0.300 N1 C1 #1 C3 #3 N2 40 37 37 45 0 0.859 0.002 0.000 7.000 0.000 N1 C1 #1 C7 #7 N4 40 37 37 45 0 -4.482 0.043 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 24.9301 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 88.609 37.478 84.450 -46.972 26.513 24.618 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #2 C1 #1 3.284 0.347 0.887 -0.540 0.000 4.075 0.067 C3 #3 C2 #2 3.716 -0.032 0.211 -0.243 0.000 4.075 0.067 C5 #5 C1 #1 2.878 2.953 4.491 -1.538 1.131 4.193 0.068 C6 #6 C3 #3 2.778 4.197 6.121 -1.924 -1.757 4.193 0.068 C7 #7 C2 #2 4.400 -0.056 0.025 -0.080 0.000 4.075 0.067 C7 #7 C4 #4 2.775 4.246 6.185 -1.939 -1.759 4.193 0.068 C8 #8 C3 #3 3.560 0.033 0.354 -0.321 3.387 4.075 0.067 C8 #8 C7 #7 3.459 0.109 0.495 -0.387 3.485 4.075 0.067 C9 #9 C1 #1 3.123 0.773 1.520 -0.747 0.000 4.075 0.067 C9 #9 C3 #3 4.219 -0.063 0.043 -0.106 0.000 4.075 0.067 C9 #9 C6 #6 4.613 -0.046 0.013 -0.059 0.000 4.075 0.067 C9 #9 C7 #7 3.436 0.130 0.533 -0.403 0.000 4.075 0.067 C10 #10 C1 #1 3.784 -0.047 0.169 -0.216 0.000 4.075 0.067 C10 #10 C7 #7 4.572 -0.048 0.015 -0.062 0.000 4.075 0.067 F1 #11 C2 #2 2.862 0.349 0.810 -0.462 0.000 3.604 0.052 F1 #11 C3 #3 2.774 0.967 1.646 -0.679 -0.622 3.797 0.045 F1 #11 C4 #4 4.139 -0.036 0.015 -0.051 0.630 3.797 0.045 F1 #11 C7 #7 3.507 -0.029 0.121 -0.150 -0.494 3.797 0.045 F1 #11 C9 #9 3.747 -0.049 0.031 -0.080 0.000 3.604 0.052 F1 #11 C10 #10 2.776 0.557 1.118 -0.561 0.000 3.604 0.052 H1 #12 C1 #1 3.464 -0.012 0.077 -0.089 1.063 3.793 0.025 H1 #12 C6 #6 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H1 #12 C7 #7 3.865 -0.024 0.019 -0.043 1.692 3.793 0.025 H2 #13 C1 #1 3.551 -0.019 0.056 -0.075 0.000 3.793 0.025 H2 #13 C3 #3 3.742 -0.024 0.029 -0.054 0.000 3.793 0.025 H2 #13 C9 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #13 C10 #10 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H2 #13 F1 #11 2.509 0.083 0.328 -0.245 0.000 2.981 0.040 H3 #14 C9 #9 2.763 0.318 0.629 -0.312 0.000 3.599 0.028 H3 #14 C10 #10 2.716 0.403 0.751 -0.348 0.000 3.599 0.028 H4 #15 C1 #1 3.468 -0.013 0.075 -0.088 1.062 3.793 0.025 H4 #15 C3 #3 3.868 -0.024 0.019 -0.043 1.691 3.793 0.025 H4 #15 C4 #4 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H5 #16 C1 #1 3.402 -0.005 0.095 -0.100 0.000 3.793 0.025 H5 #16 C2 #2 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5 #16 C7 #7 3.366 0.001 0.108 -0.107 0.000 3.793 0.025 H5 #16 C10 #10 2.703 0.430 0.788 -0.359 0.000 3.599 0.028 H6 #17 C2 #2 2.698 0.440 0.802 -0.363 0.000 3.599 0.028 H6 #17 C10 #10 2.766 0.313 0.622 -0.309 0.000 3.599 0.028 H6 #17 H3 #14 2.511 0.039 0.168 -0.128 0.000 2.970 0.022 H7 #18 C1 #1 2.895 0.302 0.585 -0.283 0.000 3.793 0.025 H7 #18 C2 #2 2.798 0.264 0.551 -0.287 0.000 3.599 0.028 H7 #18 C3 #3 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025 H7 #18 C6 #6 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H7 #18 C7 #7 3.043 0.139 0.345 -0.206 0.000 3.793 0.025 H7 #18 C10 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H8 #19 C2 #2 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H8 #19 C9 #9 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H8 #19 F1 #11 2.452 0.141 0.425 -0.284 0.000 2.981 0.040 H8 #19 H2 #13 2.597 0.010 0.113 -0.103 0.000 2.970 0.022 H8 #19 H3 #14 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H9 #20 C1 #1 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025 H9 #20 C2 #2 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H9 #20 C9 #9 2.769 0.308 0.616 -0.307 0.000 3.599 0.028 H9 #20 F1 #11 3.131 -0.037 0.021 -0.058 0.000 2.981 0.040 H9 #20 H5 #16 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H10 #21 C2 #2 2.770 0.306 0.613 -0.306 0.000 3.599 0.028 H10 #21 C9 #9 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H10 #21 H3 #14 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H10 #21 H5 #16 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022 H10 #21 H6 #17 2.536 0.029 0.149 -0.120 0.000 2.970 0.022 H11 #22 C1 #1 3.144 0.073 0.240 -0.167 0.000 3.793 0.025 H11 #22 C3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 H11 #22 C9 #9 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H11 #22 C10 #10 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H11 #22 H6 #17 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H11 #22 H7 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 N1 #23 C4 #4 3.779 -0.050 0.165 -0.215 4.059 4.055 0.068 N1 #23 C5 #5 4.263 -0.062 0.036 -0.098 -4.261 4.055 0.068 N1 #23 C6 #6 3.750 -0.045 0.181 -0.226 4.091 4.055 0.068 N1 #23 H2 #13 2.719 0.366 0.708 -0.342 0.000 3.563 0.030 N1 #23 H3 #14 3.436 -0.028 0.047 -0.075 0.000 3.563 0.030 N1 #23 H5 #16 2.803 0.233 0.515 -0.282 0.000 3.563 0.030 N1 #23 H6 #17 3.447 -0.029 0.045 -0.074 0.000 3.563 0.030 N1 #23 H7 #18 2.772 0.276 0.579 -0.302 0.000 3.563 0.030 N1 #23 H8 #19 2.715 0.374 0.720 -0.346 0.000 3.563 0.030 N1 #23 H9 #20 2.673 0.461 0.843 -0.382 0.000 3.563 0.030 N1 #23 H10 #21 3.403 -0.027 0.053 -0.080 0.000 3.563 0.030 N1 #23 H11 #22 2.813 0.220 0.496 -0.275 0.000 3.563 0.030 N2 #24 C2 #2 3.491 0.028 0.358 -0.330 0.000 3.984 0.070 N2 #24 C5 #5 3.697 -0.016 0.263 -0.278 8.017 4.115 0.069 N2 #24 C6 #6 4.222 -0.067 0.050 -0.117 -10.574 4.115 0.069 N2 #24 C7 #7 3.729 -0.026 0.237 -0.263 7.950 4.115 0.069 N2 #24 C8 #8 3.813 -0.064 0.122 -0.186 28.776 3.984 0.070 N2 #24 F1 #11 2.648 1.297 2.144 -0.848 -5.917 3.672 0.051 N2 #24 H1 #12 2.582 0.920 1.454 -0.534 12.874 3.667 0.028 N2 #24 H2 #13 3.133 0.037 0.191 -0.154 0.000 3.667 0.028 N2 #24 H11 #22 3.153 0.029 0.178 -0.148 0.000 3.667 0.028 N2 #24 N1 #23 2.968 1.133 2.064 -0.931 -31.141 3.962 0.072 N3 #25 C1 #1 4.347 -0.063 0.034 -0.097 6.851 4.115 0.069 N3 #25 C3 #3 3.768 -0.037 0.209 -0.246 7.869 4.115 0.069 N3 #25 C7 #7 3.766 -0.037 0.210 -0.247 7.872 4.115 0.069 N3 #25 H1 #12 2.711 0.519 0.911 -0.392 12.272 3.667 0.028 N3 #25 H4 #15 2.711 0.520 0.911 -0.392 12.272 3.667 0.028 N4 #26 C3 #3 3.725 -0.025 0.240 -0.265 7.959 4.115 0.069 N4 #26 C4 #4 4.224 -0.067 0.049 -0.117 -10.569 4.115 0.069 N4 #26 C5 #5 3.709 -0.020 0.253 -0.272 7.991 4.115 0.069 N4 #26 C8 #8 3.614 -0.027 0.236 -0.264 30.345 3.984 0.070 N4 #26 C9 #9 3.283 0.237 0.729 -0.491 0.000 3.984 0.070 N4 #26 C10 #10 4.380 -0.055 0.020 -0.075 0.000 3.984 0.070 N4 #26 F1 #11 4.049 -0.040 0.014 -0.054 -3.895 3.672 0.051 N4 #26 H4 #15 2.609 0.819 1.320 -0.500 12.743 3.667 0.028 N4 #26 H5 #16 2.753 0.427 0.782 -0.355 0.000 3.667 0.028 N4 #26 H7 #18 3.165 0.025 0.170 -0.145 0.000 3.667 0.028 N4 #26 H9 #20 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028 N4 #26 N1 #23 2.868 1.738 2.897 -1.159 -32.212 3.962 0.072 O1 #27 C1 #1 3.214 0.289 0.784 -0.495 -3.968 3.955 0.064 O1 #27 C2 #2 3.142 0.211 0.681 -0.471 0.000 3.795 0.069 O1 #27 C4 #4 3.069 0.623 1.289 -0.666 6.228 3.955 0.064 O1 #27 C5 #5 4.345 -0.050 0.019 -0.069 -5.225 3.955 0.064 O1 #27 C7 #7 4.437 -0.046 0.014 -0.060 -5.118 3.955 0.064 O1 #27 C8 #8 3.926 -0.066 0.045 -0.111 -16.030 3.795 0.069 O1 #27 F1 #11 3.350 -0.066 0.072 -0.138 2.692 3.374 0.066 O1 #27 H1 #12 3.076 -0.017 0.107 -0.124 -8.285 3.368 0.034 O1 #27 H2 #13 2.812 0.087 0.310 -0.223 0.000 3.368 0.034 O1 #27 H11 #22 2.582 0.398 0.784 -0.386 0.000 3.368 0.034 O1 #27 N1 #23 3.523 -0.056 0.167 -0.223 20.107 3.767 0.072 O2 #28 C1 #1 3.209 0.297 0.797 -0.500 -3.974 3.955 0.064 O2 #28 C2 #2 4.298 -0.047 0.014 -0.061 0.000 3.795 0.069 O2 #28 C4 #4 3.081 0.588 1.238 -0.650 6.205 3.955 0.064 O2 #28 C5 #5 4.344 -0.051 0.019 -0.070 -5.227 3.955 0.064 O2 #28 C7 #7 4.401 -0.048 0.016 -0.064 -5.160 3.955 0.064 O2 #28 F1 #11 2.725 0.330 0.857 -0.527 3.298 3.374 0.066 O2 #28 H1 #12 3.102 -0.021 0.097 -0.118 -8.218 3.368 0.034 O2 #28 H2 #13 3.703 -0.027 0.010 -0.037 0.000 3.368 0.034 O2 #28 N1 #23 3.521 -0.055 0.169 -0.224 20.123 3.767 0.072 O3 #29 C3 #3 4.147 -0.059 0.035 -0.094 -5.471 3.955 0.064 O3 #29 C4 #4 2.738 2.560 3.940 -1.381 6.967 3.955 0.064 O3 #29 C6 #6 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064 O3 #29 H1 #12 2.451 0.781 1.319 -0.538 -10.355 3.368 0.034 O4 #30 C4 #4 3.577 -0.022 0.226 -0.248 5.357 3.955 0.064 O4 #30 C6 #6 2.739 2.556 3.935 -1.379 6.966 3.955 0.064 O4 #30 C7 #7 4.147 -0.059 0.035 -0.094 -5.472 3.955 0.064 O4 #30 H4 #15 2.451 0.784 1.322 -0.539 -10.358 3.368 0.034 O5 #31 C1 #1 3.416 0.057 0.391 -0.334 -3.736 3.955 0.064 O5 #31 C5 #5 4.207 -0.057 0.029 -0.086 -5.395 3.955 0.064 O5 #31 C6 #6 2.863 1.558 2.598 -1.040 6.669 3.955 0.064 O5 #31 C8 #8 4.179 -0.054 0.020 -0.073 -15.070 3.795 0.069 O5 #31 C9 #9 3.377 -0.001 0.294 -0.295 0.000 3.795 0.069 O5 #31 H4 #15 2.701 0.196 0.485 -0.289 -9.415 3.368 0.034 O5 #31 H5 #16 2.726 0.166 0.438 -0.272 0.000 3.368 0.034 O5 #31 H7 #18 3.110 -0.022 0.094 -0.116 0.000 3.368 0.034 O5 #31 N1 #23 3.785 -0.072 0.068 -0.140 18.735 3.767 0.072 O6 #32 C1 #1 2.966 1.003 1.831 -0.829 -4.294 3.955 0.064 O6 #32 C3 #3 4.240 -0.055 0.026 -0.082 -5.353 3.955 0.064 O6 #32 C5 #5 4.529 -0.042 0.011 -0.053 -5.015 3.955 0.064 O6 #32 C6 #6 3.336 0.125 0.514 -0.389 5.737 3.955 0.064 O6 #32 C8 #8 3.810 -0.069 0.066 -0.134 -16.510 3.795 0.069 O6 #32 C9 #9 3.783 -0.069 0.072 -0.141 0.000 3.795 0.069 O6 #32 C10 #10 4.171 -0.054 0.020 -0.074 0.000 3.795 0.069 O6 #32 F1 #11 3.864 -0.043 0.011 -0.054 2.338 3.374 0.066 O6 #32 H4 #15 3.526 -0.032 0.019 -0.051 -7.244 3.368 0.034 O6 #32 H5 #16 3.121 -0.024 0.090 -0.113 0.000 3.368 0.034 O6 #32 H9 #20 3.518 -0.032 0.020 -0.052 0.000 3.368 0.034 O6 #32 N1 #23 2.968 0.551 1.227 -0.677 23.805 3.767 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FECXEQ : 4,5-DIHYDRO-5-ISOPROPYLIDENE-1-METHYL-1H-1,2-DIAZEPIN-4-ONE 9909908411 MOL halgren O E = 90.5909 G = 9.64E-07 MMFF94S New Structure Name/Conformational Index: FECXEQ RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 1 C8 #8 1 C9 #9 1 N1 #10 40 N2 #11 9 O1 #12 7 H1 #13 5 H4 #14 5 H5 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N C2 #2 C=OR C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CR C8 #8 CR C9 #9 CR N1 #10 NC=C N2 #11 N=C O1 #12 O=CR H1 #13 HC H4 #14 HC H5 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.390 C2 #2 0.556 C3 #3 0.014 C4 #4 -0.150 C5 #5 -0.050 C6 #6 -0.276 C7 #7 0.138 C8 #8 0.138 C9 #9 0.369 N1 #10 -0.427 N2 #11 -0.492 O1 #12 -0.570 H1 #13 0.060 H4 #14 0.150 H5 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 N2 #11 0.000 O1 #12 0.000 H1 #13 0.000 H4 #14 0.000 H5 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 90.59095 Bond Stretching 1.78160 Angle Bending 11.99925 Out-of-Plane Bending 0.54626 Stretch-Bend 0.72428 Bond Torsion Rotatable Bonds -2.44284 Ring Bonds 11.28333 Total Torsion 8.84049 Nonbonded vdW Repulsion 42.60679 vdW Attraction -22.77150 Net vdW 19.83529 Electrostatic 46.86376 RMS gradient = 3.29E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 3 1 1.490 1.489 0.001 0.000 4.418 C1 #1 N2 #11 3 9 0 1.295 1.290 0.005 0.017 10.077 C1 #1 H1 #13 3 5 0 1.101 1.101 0.000 0.000 4.650 C2 #2 C3 #3 3 2 1 1.493 1.468 0.025 0.189 4.565 C2 #2 O1 #12 3 7 0 1.225 1.222 0.003 0.007 12.950 C3 #3 C4 #4 2 2 1 1.449 1.430 0.019 0.139 5.310 C3 #3 C6 #6 2 2 0 1.358 1.333 0.025 0.397 9.505 C4 #4 C5 #5 2 2 0 1.339 1.333 0.006 0.024 9.505 C4 #4 H4 #14 2 5 0 1.085 1.083 0.002 0.002 5.170 C5 #5 N1 #10 2 40 0 1.385 1.370 0.015 0.090 6.110 C5 #5 H5 #15 2 5 0 1.090 1.083 0.007 0.018 5.170 C6 #6 C7 #7 2 1 0 1.515 1.482 0.033 0.341 4.539 C6 #6 C8 #8 2 1 0 1.512 1.482 0.030 0.284 4.539 C7 #7 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H72 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H73 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H81 #19 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #8 H82 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 N1 #10 1 40 0 1.470 1.446 0.024 0.196 4.922 C9 #9 H91 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H93 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #10 N2 #11 40 9 0 1.366 1.352 0.014 0.062 4.382 TOTAL BOND STRAIN ENERGY = 1.7816 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N2 3 3 9 1 127.197 115.704 11.493 2.796 1.050 C2 C1 #1 H1 3 3 5 1 113.666 113.762 -0.096 0.000 0.943 N2 C1 #1 H1 9 3 5 0 119.128 119.491 -0.363 0.002 0.623 C1 C2 #2 C3 3 3 2 2 116.908 113.239 3.669 0.275 0.957 C1 C2 #2 O1 3 3 7 1 118.336 117.024 1.312 0.034 0.919 C3 C2 #2 O1 2 3 7 1 124.648 122.623 2.025 0.083 0.936 C2 C3 #3 C4 3 2 2 2 116.271 118.456 -2.185 0.095 0.893 C2 C3 #3 C6 3 2 2 1 118.797 111.297 7.500 0.637 0.545 C4 C3 #3 C6 2 2 2 1 124.728 121.550 3.178 0.162 0.747 C3 C4 #4 C5 2 2 2 1 125.864 121.550 4.314 0.296 0.747 C3 C4 #4 H4 2 2 5 1 117.654 118.442 -0.788 0.006 0.463 C5 C4 #4 H4 2 2 5 0 116.350 121.004 -4.654 0.262 0.535 C4 C5 #5 N1 2 2 40 0 132.566 126.830 5.736 0.535 0.773 C4 C5 #5 H5 2 2 5 0 116.568 121.004 -4.436 0.238 0.535 N1 C5 #5 H5 40 2 5 0 110.865 112.322 -1.457 0.027 0.568 C3 C6 #6 C7 2 2 1 0 123.823 122.141 1.682 0.041 0.672 C3 C6 #6 C8 2 2 1 0 124.780 122.141 2.639 0.101 0.672 C7 C6 #6 C8 1 2 1 0 111.388 118.043 -6.655 0.764 0.752 C6 C7 #7 H71 2 1 5 0 113.768 110.292 3.476 0.163 0.632 C6 C7 #7 H72 2 1 5 0 110.007 110.292 -0.285 0.001 0.632 C6 C7 #7 H73 2 1 5 0 110.295 110.292 0.003 0.000 0.632 H71 C7 #7 H72 5 1 5 0 108.707 108.836 -0.129 0.000 0.516 H71 C7 #7 H73 5 1 5 0 105.674 108.836 -3.162 0.116 0.516 H72 C7 #7 H73 5 1 5 0 108.171 108.836 -0.665 0.005 0.516 C6 C8 #8 H81 2 1 5 0 114.448 110.292 4.156 0.232 0.632 C6 C8 #8 H82 2 1 5 0 110.088 110.292 -0.204 0.001 0.632 C6 C8 #8 H83 2 1 5 0 109.838 110.292 -0.454 0.003 0.632 H81 C8 #8 H82 5 1 5 0 106.301 108.836 -2.535 0.074 0.516 H81 C8 #8 H83 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 H82 C8 #8 H83 5 1 5 0 108.257 108.836 -0.579 0.004 0.516 N1 C9 #9 H91 40 1 5 0 110.929 109.870 1.059 0.018 0.719 N1 C9 #9 H92 40 1 5 0 110.920 109.870 1.050 0.017 0.719 N1 C9 #9 H93 40 1 5 0 110.148 109.870 0.278 0.001 0.719 H91 C9 #9 H92 5 1 5 0 107.363 108.836 -1.473 0.025 0.516 H91 C9 #9 H93 5 1 5 0 108.811 108.836 -0.025 0.000 0.516 H92 C9 #9 H93 5 1 5 0 108.582 108.836 -0.254 0.001 0.516 C5 N1 #10 C9 2 40 1 0 119.784 118.873 0.911 0.018 0.998 C5 N1 #10 N2 2 40 9 0 126.092 119.196 6.896 1.109 1.118 C9 N1 #10 N2 1 40 9 0 112.033 113.198 -1.165 0.036 1.203 C1 N2 #11 N1 3 9 40 0 121.212 109.440 11.772 3.806 1.365 TOTAL ANGLE STRAIN ENERGY = 11.9993 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N2 3 3 9 1 127.197 11.493 0.001 0.010 0.300 N2 C1 #1 C2 9 3 3 1 127.197 11.493 0.005 0.042 0.300 C2 C1 #1 H1 3 3 5 1 113.666 -0.096 0.001 0.000 0.251 H1 C1 #1 C2 5 3 3 1 113.666 -0.096 0.000 0.000 0.133 N2 C1 #1 H1 9 3 5 0 119.128 -0.363 0.005 -0.003 0.669 H1 C1 #1 N2 5 3 9 0 119.128 -0.363 0.000 0.000 0.037 C1 C2 #2 C3 3 3 2 3 116.908 3.669 0.001 0.003 0.300 C3 C2 #2 C1 2 3 3 3 116.908 3.669 0.025 0.068 0.300 C1 C2 #2 O1 3 3 7 1 118.336 1.312 0.001 0.000 -0.093 O1 C2 #2 C1 7 3 3 1 118.336 1.312 0.003 0.008 0.866 C3 C2 #2 O1 2 3 7 1 124.648 2.025 0.025 0.027 0.214 O1 C2 #2 C3 7 3 2 1 124.648 2.025 0.003 0.011 0.794 C2 C3 #3 C4 3 2 2 3 116.271 -2.185 0.025 -0.041 0.300 C4 C3 #3 C2 2 2 3 3 116.271 -2.185 0.019 -0.032 0.300 C2 C3 #3 C6 3 2 2 2 118.797 7.500 0.025 0.052 0.112 C6 C3 #3 C2 2 2 3 2 118.797 7.500 0.025 0.072 0.155 C4 C3 #3 C6 2 2 2 1 124.728 3.178 0.019 0.039 0.250 C6 C3 #3 C4 2 2 2 1 124.728 3.178 0.025 0.043 0.219 C3 C4 #4 C5 2 2 2 1 125.864 4.314 0.019 0.053 0.250 C5 C4 #4 C3 2 2 2 1 125.864 4.314 0.006 0.014 0.219 C3 C4 #4 H4 2 2 5 1 117.654 -0.788 0.019 -0.010 0.267 H4 C4 #4 C3 5 2 2 1 117.654 -0.788 0.002 -0.001 0.159 C5 C4 #4 H4 2 2 5 0 116.350 -4.654 0.006 -0.015 0.207 H4 C4 #4 C5 5 2 2 0 116.350 -4.654 0.002 -0.004 0.157 C4 C5 #5 N1 2 2 40 0 132.566 5.736 0.006 0.025 0.289 N1 C5 #5 C4 40 2 2 0 132.566 5.736 0.015 0.082 0.390 C4 C5 #5 H5 2 2 5 0 116.568 -4.436 0.006 -0.014 0.207 H5 C5 #5 C4 5 2 2 0 116.568 -4.436 0.007 -0.012 0.157 N1 C5 #5 H5 40 2 5 0 110.865 -1.457 0.015 -0.025 0.463 H5 C5 #5 N1 5 2 40 0 110.865 -1.457 0.007 -0.002 0.070 C3 C6 #6 C7 2 2 1 0 123.823 1.682 0.025 0.022 0.207 C7 C6 #6 C3 1 2 2 0 123.823 1.682 0.033 0.029 0.203 C3 C6 #6 C8 2 2 1 0 124.780 2.639 0.025 0.034 0.207 C8 C6 #6 C3 1 2 2 0 124.780 2.639 0.030 0.041 0.203 C7 C6 #6 C8 1 2 1 0 111.388 -6.655 0.033 -0.140 0.250 C8 C6 #6 C7 1 2 1 0 111.388 -6.655 0.030 -0.127 0.250 C6 C7 #7 H71 2 1 5 0 113.768 3.476 0.033 0.068 0.234 H71 C7 #7 C6 5 1 2 0 113.768 3.476 0.000 0.000 0.088 C6 C7 #7 H72 2 1 5 0 110.007 -0.285 0.033 -0.006 0.234 H72 C7 #7 C6 5 1 2 0 110.007 -0.285 0.002 0.000 0.088 C6 C7 #7 H73 2 1 5 0 110.295 0.003 0.033 0.000 0.234 H73 C7 #7 C6 5 1 2 0 110.295 0.003 0.003 0.000 0.088 H71 C7 #7 H72 5 1 5 0 108.707 -0.129 0.000 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.707 -0.129 0.002 0.000 0.115 H71 C7 #7 H73 5 1 5 0 105.674 -3.162 0.000 0.000 0.115 H73 C7 #7 H71 5 1 5 0 105.674 -3.162 0.003 -0.003 0.115 H72 C7 #7 H73 5 1 5 0 108.171 -0.665 0.002 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.171 -0.665 0.003 -0.001 0.115 C6 C8 #8 H81 2 1 5 0 114.448 4.156 0.030 0.074 0.234 H81 C8 #8 C6 5 1 2 0 114.448 4.156 -0.002 -0.002 0.088 C6 C8 #8 H82 2 1 5 0 110.088 -0.204 0.030 -0.004 0.234 H82 C8 #8 C6 5 1 2 0 110.088 -0.204 0.003 0.000 0.088 C6 C8 #8 H83 2 1 5 0 109.838 -0.454 0.030 -0.008 0.234 H83 C8 #8 C6 5 1 2 0 109.838 -0.454 0.002 0.000 0.088 H81 C8 #8 H82 5 1 5 0 106.301 -2.535 -0.002 0.001 0.115 H82 C8 #8 H81 5 1 5 0 106.301 -2.535 0.003 -0.002 0.115 H81 C8 #8 H83 5 1 5 0 107.681 -1.155 -0.002 0.001 0.115 H83 C8 #8 H81 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 108.257 -0.579 0.003 0.000 0.115 H83 C8 #8 H82 5 1 5 0 108.257 -0.579 0.002 0.000 0.115 N1 C9 #9 H91 40 1 5 0 110.929 1.059 0.024 0.021 0.335 H91 C9 #9 N1 5 1 40 0 110.929 1.059 0.003 0.000 0.023 N1 C9 #9 H92 40 1 5 0 110.920 1.050 0.024 0.021 0.335 H92 C9 #9 N1 5 1 40 0 110.920 1.050 0.003 0.000 0.023 N1 C9 #9 H93 40 1 5 0 110.148 0.278 0.024 0.006 0.335 H93 C9 #9 N1 5 1 40 0 110.148 0.278 0.002 0.000 0.023 H91 C9 #9 H92 5 1 5 0 107.363 -1.473 0.003 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.363 -1.473 0.003 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 108.811 -0.025 0.003 0.000 0.115 H93 C9 #9 H91 5 1 5 0 108.811 -0.025 0.002 0.000 0.115 H92 C9 #9 H93 5 1 5 0 108.582 -0.254 0.003 0.000 0.115 H93 C9 #9 H92 5 1 5 0 108.582 -0.254 0.002 0.000 0.115 C5 N1 #10 C9 2 40 1 0 119.784 0.911 0.015 0.010 0.300 C9 N1 #10 C5 1 40 2 0 119.784 0.911 0.024 0.017 0.300 C5 N1 #10 N2 2 40 9 0 126.092 6.896 0.015 0.075 0.300 N2 N1 #10 C5 9 40 2 0 126.092 6.896 0.014 0.074 0.300 C9 N1 #10 N2 1 40 9 0 112.033 -1.165 0.024 -0.021 0.300 N2 N1 #10 C9 9 40 1 0 112.033 -1.165 0.014 -0.013 0.300 C1 N2 #11 N1 3 9 40 0 121.212 11.772 0.005 0.043 0.300 N1 N2 #11 C1 40 9 3 0 121.212 11.772 0.014 0.127 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7243 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N2 H1 #13 3 3 9 5 1.005 0.003 0.130 C2 C1 H1 N2 #11 3 3 5 9 -0.874 0.002 0.130 N2 C1 H1 C2 #2 9 3 5 3 0.916 0.002 0.130 C1 C2 C3 O1 #12 3 3 2 7 3.165 0.029 0.130 C1 C2 O1 C3 #3 3 3 7 2 -3.207 0.029 0.130 C3 C2 O1 C1 #1 2 3 7 3 3.431 0.034 0.130 C2 C3 C4 C6 #6 3 2 2 2 -4.337 0.008 0.020 C2 C3 C6 C4 #4 3 2 2 2 4.438 0.009 0.020 C4 C3 C6 C2 #2 2 2 2 3 -4.733 0.010 0.020 C3 C4 C5 H4 #14 2 2 2 5 -3.860 0.004 0.013 C3 C4 H4 C5 #5 2 2 5 2 3.531 0.004 0.013 C5 C4 H4 C3 #3 2 2 5 2 -3.490 0.003 0.013 C4 C5 N1 H5 #15 2 2 40 5 0.325 0.000 0.012 C4 C5 H5 N1 #10 2 2 5 40 -0.268 0.000 0.012 N1 C5 H5 C4 #4 40 2 5 2 0.256 0.000 0.012 C3 C6 C7 C8 #8 2 2 1 1 -0.961 0.001 0.030 C3 C6 C8 C7 #7 2 2 1 1 0.972 0.001 0.030 C7 C6 C8 C3 #3 1 2 1 2 -0.858 0.000 0.030 C5 N1 C9 N2 #11 2 40 1 9 -14.299 0.134 0.030 C5 N1 N2 C9 #9 2 40 9 1 15.382 0.156 0.030 C9 N1 N2 C5 #5 1 40 9 2 -13.370 0.118 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5463 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 3 2 2 1 58.252 1.808 0.000 2.500 0.000 C1 C2 #2 C3 #3 C6 3 3 2 2 1 -126.698 1.607 0.000 2.500 0.000 C1 N2 #11 N1 #10 C5 3 9 40 2 0 40.439 1.515 0.000 3.600 0.000 C1 N2 #11 N1 #10 C9 3 9 40 1 0 -156.189 0.587 0.000 3.600 0.000 C2 C1 #1 N2 #11 N1 3 3 9 40 0 0.949 0.004 0.000 16.000 0.000 C2 C3 #3 C4 #4 C5 3 2 2 2 1 -16.424 0.144 0.000 1.800 0.000 C2 C3 #3 C4 #4 H4 3 2 2 5 1 159.217 0.227 0.000 1.800 0.000 C2 C3 #3 C6 #6 C7 3 2 2 1 0 4.323 0.068 0.000 12.000 0.000 C2 C3 #3 C6 #6 C8 3 2 2 1 0 -176.848 0.036 0.000 12.000 0.000 C3 C2 #2 C1 #1 N2 2 3 3 9 1 -58.422 0.435 0.000 0.600 0.000 C3 C2 #2 C1 #1 H1 2 3 3 5 1 122.675 0.425 0.000 0.600 0.000 C3 C4 #4 C5 #5 N1 2 2 2 40 0 -5.676 0.117 0.000 12.000 0.000 C3 C4 #4 C5 #5 H5 2 2 2 5 0 174.688 0.103 0.000 12.000 0.000 C3 C6 #6 C7 #7 H71 2 2 1 5 0 18.018 0.025 0.501 -0.410 -0.535 C3 C6 #6 C7 #7 H72 2 2 1 5 0 -104.211 -0.645 0.501 -0.410 -0.535 C3 C6 #6 C7 #7 H73 2 2 1 5 0 136.547 -0.566 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H81 2 2 1 5 0 -5.499 -0.028 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H82 2 2 1 5 0 -125.139 -0.693 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H83 2 2 1 5 0 115.746 -0.719 0.501 -0.410 -0.535 C4 C3 #3 C2 #2 O1 2 2 3 7 1 -125.596 1.383 0.362 1.978 0.000 C4 C3 #3 C6 #6 C7 2 2 2 1 0 178.920 0.004 0.000 12.000 0.000 C4 C3 #3 C6 #6 C8 2 2 2 1 0 -2.250 0.019 0.000 12.000 0.000 C4 C5 #5 N1 #10 C9 2 2 40 1 0 175.247 0.025 0.000 3.700 0.000 C4 C5 #5 N1 #10 N2 2 2 40 9 0 -22.549 0.544 0.000 3.700 0.000 C5 C4 #4 C3 #3 C6 2 2 2 2 1 168.855 0.134 0.094 1.621 0.877 C5 N1 #10 C9 #9 H91 2 40 1 5 0 -41.090 0.056 0.000 0.000 0.250 C5 N1 #10 C9 #9 H92 2 40 1 5 0 -160.315 0.061 0.000 0.000 0.250 C5 N1 #10 C9 #9 H93 2 40 1 5 0 79.444 0.059 0.000 0.000 0.250 C6 C3 #3 C2 #2 O1 2 2 3 7 1 49.453 1.441 0.362 1.978 0.000 C6 C3 #3 C4 #4 H4 2 2 2 5 1 -15.503 -0.322 0.317 1.421 -0.870 C7 C6 #6 C8 #8 H81 1 2 1 5 0 173.457 0.004 0.000 -0.184 0.220 C7 C6 #6 C8 #8 H82 1 2 1 5 0 53.817 -0.114 0.000 -0.184 0.220 C7 C6 #6 C8 #8 H83 1 2 1 5 0 -65.298 -0.148 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H71 1 2 1 5 0 -160.950 0.031 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H72 1 2 1 5 0 76.821 -0.134 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H73 1 2 1 5 0 -42.421 -0.040 0.000 -0.184 0.220 C9 N1 #10 C5 #5 H5 1 40 2 5 0 -5.101 0.029 0.000 3.700 0.000 N1 C5 #5 C4 #4 H4 40 2 2 5 0 178.633 0.007 0.000 12.000 0.000 N1 N2 #11 C1 #1 H1 40 9 3 5 0 179.798 0.000 0.000 16.000 0.000 N2 C1 #1 C2 #2 O1 9 3 3 7 1 125.175 0.401 0.000 0.600 0.000 N2 N1 #10 C5 #5 H5 9 40 2 5 0 157.103 0.560 0.000 3.700 0.000 N2 N1 #10 C9 #9 H91 9 40 1 5 0 154.362 0.097 0.000 0.000 0.250 N2 N1 #10 C9 #9 H92 9 40 1 5 0 35.137 0.092 0.000 0.000 0.250 N2 N1 #10 C9 #9 H93 9 40 1 5 0 -85.104 0.093 0.000 0.000 0.250 O1 C2 #2 C1 #1 H1 7 3 3 5 1 -53.728 0.104 0.000 0.177 -0.412 H4 C4 #4 C5 #5 H5 5 2 2 5 0 -1.004 0.004 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.8405 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 64.256 19.835 42.607 -22.771 46.864 -2.443 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.086 0.977 1.812 -0.836 -4.645 4.095 0.067 C5 #5 C1 #1 2.955 1.682 2.786 -1.104 -1.616 4.095 0.067 C5 #5 C2 #2 2.926 1.884 3.060 -1.175 -2.325 4.095 0.067 C6 #6 C1 #1 3.610 0.015 0.320 -0.304 -7.336 4.095 0.067 C6 #6 C5 #5 3.721 0.004 0.299 -0.295 0.913 4.193 0.068 C7 #7 C1 #1 4.067 -0.066 0.048 -0.114 4.347 3.961 0.068 C7 #7 C2 #2 2.922 1.304 2.274 -0.970 6.434 3.961 0.068 C7 #7 C4 #4 3.894 -0.061 0.118 -0.179 -1.309 4.075 0.067 C8 #8 C2 #2 3.891 -0.067 0.085 -0.152 4.853 3.961 0.068 C8 #8 C4 #4 3.047 1.078 1.952 -0.874 -1.667 4.075 0.067 C8 #8 C5 #5 4.371 -0.057 0.027 -0.084 -0.519 4.075 0.067 C9 #9 C1 #1 3.542 -0.008 0.272 -0.281 9.981 3.961 0.068 C9 #9 C2 #2 4.293 -0.056 0.024 -0.080 15.680 3.961 0.068 C9 #9 C3 #3 4.579 -0.047 0.015 -0.062 0.381 4.075 0.067 C9 #9 C4 #4 3.772 -0.045 0.175 -0.220 -3.607 4.075 0.067 N1 #10 C2 #2 2.904 1.349 2.350 -1.001 -20.008 3.938 0.070 N1 #10 C3 #3 3.130 0.709 1.436 -0.727 -0.482 4.055 0.068 N1 #10 C6 #6 4.469 -0.053 0.019 -0.072 8.675 4.055 0.068 N2 #11 C3 #3 3.177 0.475 1.082 -0.607 -0.547 4.015 0.066 N2 #11 C4 #4 3.124 0.617 1.292 -0.675 5.791 4.015 0.066 N2 #11 C6 #6 4.417 -0.052 0.019 -0.071 10.110 4.015 0.066 O1 #12 C4 #4 3.499 -0.006 0.247 -0.254 6.001 3.916 0.061 O1 #12 C5 #5 3.951 -0.061 0.054 -0.115 2.366 3.916 0.061 O1 #12 C6 #6 2.992 0.736 1.431 -0.696 12.897 3.916 0.061 O1 #12 C7 #7 2.981 0.433 1.020 -0.586 -8.629 3.747 0.067 O1 #12 N1 #10 3.858 -0.066 0.043 -0.110 20.687 3.717 0.070 O1 #12 N2 #11 3.414 -0.054 0.169 -0.224 20.165 3.655 0.072 H1 #13 C3 #3 3.322 0.010 0.127 -0.116 0.064 3.793 0.025 H1 #13 C5 #5 4.025 -0.022 0.011 -0.033 -0.244 3.793 0.025 H1 #13 N1 #10 3.314 -0.021 0.074 -0.095 -1.897 3.563 0.030 H1 #13 O1 #12 2.685 0.140 0.406 -0.265 -3.114 3.280 0.036 H4 #14 C2 #2 3.457 -0.024 0.051 -0.076 5.918 3.633 0.027 H4 #14 C6 #6 2.745 0.596 0.994 -0.397 -3.694 3.793 0.025 H4 #14 C8 #8 2.739 0.359 0.688 -0.329 2.468 3.599 0.028 H4 #14 N1 #10 3.401 -0.027 0.053 -0.080 -4.623 3.563 0.030 H5 #15 C3 #3 3.431 -0.008 0.086 -0.095 0.155 3.793 0.025 H5 #15 C9 #9 2.518 0.997 1.560 -0.563 5.369 3.599 0.028 H5 #15 N2 #11 3.312 -0.027 0.060 -0.087 -5.466 3.489 0.031 H5 #15 H4 #14 2.308 0.204 0.425 -0.221 2.376 2.970 0.022 H71 #16 C1 #1 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 H71 #16 C2 #2 2.556 0.921 1.453 -0.532 0.000 3.633 0.027 H71 #16 C3 #3 2.735 0.623 1.030 -0.407 0.000 3.793 0.025 H71 #16 C8 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H71 #16 O1 #12 2.471 0.531 0.984 -0.453 0.000 3.280 0.036 H72 #17 C2 #2 3.460 -0.025 0.051 -0.076 0.000 3.633 0.027 H72 #17 C3 #3 3.146 0.072 0.238 -0.166 0.000 3.793 0.025 H72 #17 C8 #8 2.888 0.158 0.392 -0.234 0.000 3.599 0.028 H72 #17 O1 #12 3.188 -0.035 0.052 -0.087 0.000 3.280 0.036 H73 #18 C2 #2 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027 H73 #18 C3 #3 3.323 0.010 0.126 -0.116 0.000 3.793 0.025 H73 #18 C8 #8 2.625 0.621 1.053 -0.432 0.000 3.599 0.028 H81 #19 C3 #3 2.743 0.602 1.001 -0.400 0.000 3.793 0.025 H81 #19 C4 #4 2.684 0.773 1.232 -0.459 0.000 3.793 0.025 H81 #19 C5 #5 3.928 -0.023 0.016 -0.039 0.000 3.793 0.025 H81 #19 C7 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #19 H4 #14 2.065 0.822 1.273 -0.451 0.000 2.970 0.022 H82 #20 C3 #3 3.274 0.022 0.151 -0.128 0.000 3.793 0.025 H82 #20 C4 #4 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025 H82 #20 C7 #7 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H82 #20 H73 #18 2.363 0.140 0.330 -0.190 0.000 2.970 0.022 H83 #21 C3 #3 3.220 0.040 0.182 -0.142 0.000 3.793 0.025 H83 #21 C4 #4 3.733 -0.024 0.030 -0.055 0.000 3.793 0.025 H83 #21 C7 #7 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H83 #21 H72 #17 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022 H83 #21 H73 #18 2.957 -0.022 0.023 -0.044 0.000 2.970 0.022 H91 #22 C4 #4 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025 H91 #22 C5 #5 2.671 0.813 1.286 -0.473 0.000 3.793 0.025 H91 #22 N2 #11 3.259 -0.024 0.073 -0.097 0.000 3.489 0.031 H91 #22 H5 #15 2.380 0.125 0.306 -0.182 0.000 2.970 0.022 H92 #23 C1 #1 3.630 -0.027 0.028 -0.055 0.000 3.633 0.027 H92 #23 C5 #5 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H92 #23 N2 #11 2.483 0.916 1.477 -0.561 0.000 3.489 0.031 H93 #24 C5 #5 2.911 0.279 0.552 -0.273 0.000 3.793 0.025 H93 #24 N2 #11 2.830 0.145 0.387 -0.243 0.000 3.489 0.031 H93 #24 H5 #15 2.774 -0.016 0.051 -0.067 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEGSEP : 5-OXO-2-PYRROLIDINYL-PHOSPHONIC ACID 9909908411 MOL halgren O E = -81.7433 G = 6.63E-07 MMFF94S New Structure Name/Conformational Index: FEGSEP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 6 O3 #4 32 O4 #5 7 N1 #6 10 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 3 H1 #11 24 H2 #12 24 H3 #13 5 H4 #14 28 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 OPO2 O3 #4 OP O4 #5 O=CN N1 #6 NC=O C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 C=ON H1 #11 HOP H2 #12 HOP H3 #13 HC H4 #14 HNCO H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.242 O1 #2 -0.771 O2 #3 -0.771 O3 #4 -0.700 O4 #5 -0.570 N1 #6 -0.730 C1 #7 0.300 C2 #8 0.000 C3 #9 0.061 C4 #10 0.569 H1 #11 0.500 H2 #12 0.500 H3 #13 0.000 H4 #14 0.370 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -81.74333 Bond Stretching 1.08728 Angle Bending 12.81998 Out-of-Plane Bending 0.10552 Stretch-Bend -0.93403 Bond Torsion Rotatable Bonds -24.14617 Ring Bonds 1.70710 Total Torsion -22.43907 Nonbonded vdW Repulsion 9.73805 vdW Attraction -9.20358 Net vdW 0.53447 Electrostatic -72.91749 RMS gradient = 3.73E-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 ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.604 1.630 -0.026 0.267 5.243 P1 #1 O2 #3 25 6 0 1.605 1.630 -0.025 0.248 5.243 P1 #1 O3 #4 25 32 0 1.491 1.510 -0.019 0.222 8.296 P1 #1 C1 #7 25 1 0 1.802 1.810 -0.008 0.014 2.980 O1 #2 H1 #11 6 24 0 0.975 0.981 -0.006 0.023 7.403 O2 #3 H2 #12 6 24 0 0.978 0.981 -0.003 0.005 7.403 O4 #5 C4 #10 7 3 0 1.217 1.222 -0.005 0.022 12.950 N1 #6 C1 #7 10 1 0 1.443 1.436 0.007 0.016 4.664 N1 #6 C4 #10 10 3 0 1.377 1.369 0.008 0.029 5.829 N1 #6 H4 #14 10 28 0 1.014 1.015 -0.001 0.001 6.663 C1 #7 C2 #8 1 1 0 1.520 1.508 0.012 0.046 4.258 C1 #7 H3 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #8 C3 #9 1 1 0 1.528 1.508 0.020 0.121 4.258 C2 #8 H5 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #8 H6 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #9 C4 #10 1 3 0 1.507 1.492 0.015 0.066 4.190 C3 #9 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #9 H8 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.0873 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 99.578 99.311 0.267 0.003 1.769 O1 P1 #1 O3 6 25 32 0 113.704 109.688 4.016 0.516 1.501 O1 P1 #1 C1 6 25 1 0 106.310 98.288 8.022 1.856 1.394 O2 P1 #1 O3 6 25 32 0 112.411 109.688 2.723 0.239 1.501 O2 P1 #1 C1 6 25 1 0 105.671 98.288 7.383 1.580 1.394 O3 P1 #1 C1 32 25 1 0 117.384 107.891 9.493 2.188 1.186 P1 O1 #2 H1 25 6 24 0 116.298 118.533 -2.235 0.068 0.607 P1 O2 #3 H2 25 6 24 0 110.371 118.533 -8.162 0.937 0.607 C1 N1 #6 C4 1 10 3 0 112.437 119.600 -7.163 0.970 0.821 C1 N1 #6 H4 1 10 28 0 125.659 120.066 5.593 0.364 0.552 C4 N1 #6 H4 3 10 28 0 120.922 120.277 0.645 0.005 0.575 P1 C1 #7 N1 25 1 10 0 110.492 104.822 5.670 0.687 1.015 P1 C1 #7 C2 25 1 1 0 113.992 112.356 1.636 0.047 0.803 P1 C1 #7 H3 25 1 5 0 109.462 109.486 -0.024 0.000 0.487 N1 C1 #7 C2 10 1 1 0 102.650 109.960 -7.310 1.293 1.050 N1 C1 #7 H3 10 1 5 0 108.311 107.646 0.665 0.007 0.740 C2 C1 #7 H3 1 1 5 0 111.639 110.549 1.090 0.016 0.636 C1 C2 #8 C3 1 1 1 0 103.952 109.608 -5.656 0.620 0.851 C1 C2 #8 H5 1 1 5 0 113.334 110.549 2.785 0.106 0.636 C1 C2 #8 H6 1 1 5 0 109.801 110.549 -0.748 0.008 0.636 C3 C2 #8 H5 1 1 5 0 112.466 110.549 1.917 0.051 0.636 C3 C2 #8 H6 1 1 5 0 109.001 110.549 -1.548 0.034 0.636 H5 C2 #8 H6 5 1 5 0 108.185 108.836 -0.651 0.005 0.516 C2 C3 #9 C4 1 1 3 0 102.839 107.517 -4.678 0.385 0.777 C2 C3 #9 H7 1 1 5 0 111.797 110.549 1.248 0.022 0.636 C2 C3 #9 H8 1 1 5 0 111.792 110.549 1.243 0.021 0.636 C4 C3 #9 H7 3 1 5 0 109.062 108.385 0.677 0.007 0.650 C4 C3 #9 H8 3 1 5 0 111.034 108.385 2.649 0.098 0.650 H7 C3 #9 H8 5 1 5 0 110.101 108.836 1.265 0.018 0.516 O4 C4 #10 N1 7 3 10 0 125.080 127.152 -2.072 0.087 0.907 O4 C4 #10 C3 7 3 1 0 126.775 124.410 2.365 0.113 0.938 N1 C4 #10 C3 10 3 1 0 108.133 112.735 -4.602 0.471 0.984 TOTAL ANGLE STRAIN ENERGY = 12.8200 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 99.578 0.267 -0.026 -0.005 0.300 O2 P1 #1 O1 6 25 6 0 99.578 0.267 -0.025 -0.005 0.300 O1 P1 #1 O3 6 25 32 0 113.704 4.016 -0.026 -0.078 0.300 O3 P1 #1 O1 32 25 6 0 113.704 4.016 -0.019 -0.057 0.300 O1 P1 #1 C1 6 25 1 0 106.310 8.022 -0.026 -0.157 0.300 C1 P1 #1 O1 1 25 6 0 106.310 8.022 -0.008 -0.049 0.300 O2 P1 #1 O3 6 25 32 0 112.411 2.723 -0.025 -0.051 0.300 O3 P1 #1 O2 32 25 6 0 112.411 2.723 -0.019 -0.039 0.300 O2 P1 #1 C1 6 25 1 0 105.671 7.383 -0.025 -0.139 0.300 C1 P1 #1 O2 1 25 6 0 105.671 7.383 -0.008 -0.045 0.300 O3 P1 #1 C1 32 25 1 0 117.384 9.493 -0.019 -0.135 0.300 C1 P1 #1 O3 1 25 32 0 117.384 9.493 -0.008 -0.058 0.300 P1 O1 #2 H1 25 6 24 0 116.298 -2.235 -0.026 0.051 0.350 H1 O1 #2 P1 24 6 25 0 116.298 -2.235 -0.006 0.002 0.050 P1 O2 #3 H2 25 6 24 0 110.371 -8.162 -0.025 0.180 0.350 H2 O2 #3 P1 24 6 25 0 110.371 -8.162 -0.003 0.003 0.050 C1 N1 #6 C4 1 10 3 0 112.437 -7.163 0.007 0.003 -0.021 C4 N1 #6 C1 3 10 1 0 112.437 -7.163 0.008 -0.052 0.340 C1 N1 #6 H4 1 10 28 0 125.659 5.593 0.007 0.015 0.155 H4 N1 #6 C1 28 10 1 0 125.659 5.593 -0.001 0.001 -0.051 C4 N1 #6 H4 3 10 28 0 120.922 0.645 0.008 0.002 0.137 H4 N1 #6 C4 28 10 3 0 120.922 0.645 -0.001 0.000 0.066 P1 C1 #7 N1 25 1 10 0 110.492 5.670 -0.008 -0.058 0.500 N1 C1 #7 P1 10 1 25 0 110.492 5.670 0.007 0.030 0.300 P1 C1 #7 C2 25 1 1 0 113.992 1.636 -0.008 -0.017 0.500 C2 C1 #7 P1 1 1 25 0 113.992 1.636 0.012 0.015 0.300 P1 C1 #7 H3 25 1 5 0 109.462 -0.024 -0.008 0.000 0.350 H3 C1 #7 P1 5 1 25 0 109.462 -0.024 0.001 0.000 0.050 N1 C1 #7 C2 10 1 1 0 102.650 -7.310 0.007 -0.043 0.338 C2 C1 #7 N1 1 1 10 0 102.650 -7.310 0.012 -0.042 0.187 N1 C1 #7 H3 10 1 5 0 108.311 0.665 0.007 0.003 0.261 H3 C1 #7 N1 5 1 10 0 108.311 0.665 0.001 0.000 0.043 C2 C1 #7 H3 1 1 5 0 111.639 1.090 0.012 0.008 0.227 H3 C1 #7 C2 5 1 1 0 111.639 1.090 0.001 0.000 0.070 C1 C2 #8 C3 1 1 1 0 103.952 -5.656 0.012 -0.036 0.206 C3 C2 #8 C1 1 1 1 0 103.952 -5.656 0.020 -0.059 0.206 C1 C2 #8 H5 1 1 5 0 113.334 2.785 0.012 0.020 0.227 H5 C2 #8 C1 5 1 1 0 113.334 2.785 0.000 0.000 0.070 C1 C2 #8 H6 1 1 5 0 109.801 -0.748 0.012 -0.005 0.227 H6 C2 #8 C1 5 1 1 0 109.801 -0.748 0.004 -0.001 0.070 C3 C2 #8 H5 1 1 5 0 112.466 1.917 0.020 0.022 0.227 H5 C2 #8 C3 5 1 1 0 112.466 1.917 0.000 0.000 0.070 C3 C2 #8 H6 1 1 5 0 109.001 -1.548 0.020 -0.018 0.227 H6 C2 #8 C3 5 1 1 0 109.001 -1.548 0.004 -0.001 0.070 H5 C2 #8 H6 5 1 5 0 108.185 -0.651 0.000 0.000 0.115 H6 C2 #8 H5 5 1 5 0 108.185 -0.651 0.004 -0.001 0.115 C2 C3 #9 C4 1 1 3 0 102.839 -4.678 0.020 -0.050 0.211 C4 C3 #9 C2 3 1 1 0 102.839 -4.678 0.015 -0.016 0.092 C2 C3 #9 H7 1 1 5 0 111.797 1.248 0.020 0.014 0.227 H7 C3 #9 C2 5 1 1 0 111.797 1.248 0.001 0.000 0.070 C2 C3 #9 H8 1 1 5 0 111.792 1.243 0.020 0.014 0.227 H8 C3 #9 C2 5 1 1 0 111.792 1.243 0.000 0.000 0.070 C4 C3 #9 H7 3 1 5 0 109.062 0.677 0.015 0.004 0.157 H7 C3 #9 C4 5 1 3 0 109.062 0.677 0.001 0.000 0.115 C4 C3 #9 H8 3 1 5 0 111.034 2.649 0.015 0.016 0.157 H8 C3 #9 C4 5 1 3 0 111.034 2.649 0.000 0.000 0.115 H7 C3 #9 H8 5 1 5 0 110.101 1.265 0.001 0.000 0.115 H8 C3 #9 H7 5 1 5 0 110.101 1.265 0.000 0.000 0.115 O4 C4 #10 N1 7 3 10 0 125.080 -2.072 -0.005 0.020 0.771 N1 C4 #10 O4 10 3 7 0 125.080 -2.072 0.008 -0.016 0.353 O4 C4 #10 C3 7 3 1 0 126.775 2.365 -0.005 -0.025 0.856 C3 C4 #10 O4 1 3 7 0 126.775 2.365 0.015 0.014 0.154 N1 C4 #10 C3 10 3 1 0 108.133 -4.602 0.008 -0.071 0.732 C3 C4 #10 N1 1 3 10 0 108.133 -4.602 0.015 -0.039 0.223 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9340 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H4 #14 1 10 3 28 -9.182 0.028 0.015 C1 N1 H4 C4 #10 1 10 28 3 10.459 0.036 0.015 C4 N1 H4 C1 #7 3 10 28 1 -9.900 0.032 0.015 O4 C4 N1 C3 #9 7 3 10 1 -1.104 0.003 0.129 O4 C4 C3 N1 #6 7 3 1 10 1.128 0.004 0.129 N1 C4 C3 O4 #5 10 3 1 7 -0.951 0.003 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1055 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #7 N1 #6 C4 25 1 10 3 0 -99.380 0.736 0.000 0.000 1.000 P1 C1 #7 N1 #6 H4 25 1 10 28 0 69.294 0.017 0.000 0.000 0.300 P1 C1 #7 C2 #8 C3 25 1 1 1 0 88.586 0.139 0.000 0.000 0.300 P1 C1 #7 C2 #8 H5 25 1 1 5 0 -33.825 0.118 0.000 0.000 0.295 P1 C1 #7 C2 #8 H6 25 1 1 5 0 -154.926 0.110 0.000 0.000 0.295 O1 P1 #1 O2 #3 H2 6 25 6 24 0 -79.715 -9.011 -3.209 -7.622 1.065 O1 P1 #1 C1 #7 N1 6 25 1 10 0 -163.307 0.054 0.000 0.000 0.300 O1 P1 #1 C1 #7 C2 6 25 1 1 0 81.718 0.087 0.000 0.000 0.300 O1 P1 #1 C1 #7 H3 6 25 1 5 0 -44.111 0.081 0.000 0.000 0.495 O2 P1 #1 O1 #2 H1 6 25 6 24 0 -76.944 -9.004 -3.209 -7.622 1.065 O2 P1 #1 C1 #7 N1 6 25 1 10 0 -58.110 0.001 0.000 0.000 0.300 O2 P1 #1 C1 #7 C2 6 25 1 1 0 -173.085 0.010 0.000 0.000 0.300 O2 P1 #1 C1 #7 H3 6 25 1 5 0 61.086 0.000 0.000 0.000 0.495 O3 P1 #1 O1 #2 H1 32 25 6 24 0 163.298 -0.347 -5.891 -3.332 0.290 O3 P1 #1 O2 #3 H2 32 25 6 24 0 40.987 -6.536 -5.891 -3.332 0.290 O3 P1 #1 C1 #7 N1 32 25 1 10 0 68.136 0.013 0.000 0.000 0.300 O3 P1 #1 C1 #7 C2 32 25 1 1 0 -46.839 0.178 0.000 0.288 0.218 O3 P1 #1 C1 #7 H3 32 25 1 5 0 -172.668 0.006 0.000 -0.130 0.214 O4 C4 #10 N1 #6 C1 7 3 10 1 0 174.460 0.057 -0.491 6.218 0.000 O4 C4 #10 N1 #6 H4 7 3 10 28 0 5.180 0.870 1.168 4.857 -0.341 O4 C4 #10 C3 #9 C2 7 3 1 1 0 165.542 0.066 0.825 0.139 0.325 O4 C4 #10 C3 #9 H7 7 3 1 5 0 -75.662 -0.861 0.659 -1.407 0.308 O4 C4 #10 C3 #9 H8 7 3 1 5 0 45.835 -0.124 0.659 -1.407 0.308 N1 C1 #7 C2 #8 C3 10 1 1 1 5 -30.926 0.688 0.200 -0.800 1.500 N1 C1 #7 C2 #8 H5 10 1 1 5 0 -153.337 0.173 0.000 0.000 0.418 N1 C1 #7 C2 #8 H6 10 1 1 5 0 85.562 0.161 0.000 0.000 0.418 N1 C4 #10 C3 #9 C2 10 3 1 1 5 -15.645 0.000 0.000 0.000 0.000 N1 C4 #10 C3 #9 H7 10 3 1 5 0 103.151 1.025 -0.687 1.244 0.136 N1 C4 #10 C3 #9 H8 10 3 1 5 0 -135.352 0.630 -0.687 1.244 0.136 C1 P1 #1 O1 #2 H1 1 25 6 24 0 32.616 0.281 0.000 0.000 0.650 C1 P1 #1 O2 #3 H2 1 25 6 24 0 170.217 0.042 0.000 0.000 0.650 C1 N1 #6 C4 #10 C3 1 10 3 1 5 -4.378 0.035 0.000 6.000 0.000 C1 C2 #8 C3 #9 C4 1 1 1 3 5 28.489 0.815 0.200 -0.800 1.500 C1 C2 #8 C3 #9 H7 1 1 1 5 0 -88.377 -0.180 0.639 -0.630 0.264 C1 C2 #8 C3 #9 H8 1 1 1 5 0 147.670 0.017 0.639 -0.630 0.264 C2 C1 #7 N1 #6 C4 1 1 10 3 5 22.542 0.000 0.000 0.000 0.000 C2 C1 #7 N1 #6 H4 1 1 10 28 0 -168.785 0.023 0.750 -0.404 0.369 C3 C2 #8 C1 #7 H3 1 1 1 5 0 -146.740 0.017 0.639 -0.630 0.264 C3 C4 #10 N1 #6 H4 1 3 10 28 0 -173.658 0.108 -0.259 5.934 1.326 C4 N1 #6 C1 #7 H3 3 10 1 5 0 140.730 0.297 -2.334 1.517 -0.065 C4 C3 #9 C2 #8 H5 3 1 1 5 0 151.471 -0.002 -0.256 0.058 0.000 C4 C3 #9 C2 #8 H6 3 1 1 5 0 -88.558 -0.073 -0.256 0.058 0.000 H3 C1 #7 N1 #6 H4 5 1 10 28 0 -50.597 -0.916 -0.982 -0.207 0.166 H3 C1 #7 C2 #8 H5 5 1 1 5 0 90.849 -1.082 0.284 -1.386 0.314 H3 C1 #7 C2 #8 H6 5 1 1 5 0 -30.252 0.068 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H7 5 1 1 5 0 34.605 -0.069 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H8 5 1 1 5 0 -89.348 -1.091 0.284 -1.386 0.314 H6 C2 #8 C3 #9 H7 5 1 1 5 0 154.576 -0.122 0.284 -1.386 0.314 H6 C2 #8 C3 #9 H8 5 1 1 5 0 30.623 0.056 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -22.4391 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -96.529 0.534 9.738 -9.204 -72.917 -24.146 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 O1 #2 3.973 -0.063 0.033 -0.096 34.855 3.742 0.071 N1 #6 O2 #3 3.085 0.238 0.737 -0.499 44.728 3.742 0.071 N1 #6 O3 #4 3.347 0.001 0.313 -0.311 37.467 3.767 0.072 C1 #7 O4 #5 3.510 -0.052 0.152 -0.204 -11.967 3.747 0.067 C2 #8 O1 #2 3.453 -0.037 0.205 -0.241 0.000 3.771 0.068 C2 #8 O2 #3 4.089 -0.056 0.024 -0.080 0.000 3.771 0.068 C2 #8 O3 #4 3.288 0.053 0.404 -0.351 0.000 3.795 0.069 C2 #8 O4 #5 3.552 -0.058 0.131 -0.189 0.000 3.747 0.067 C3 #9 P1 #1 3.415 0.002 0.567 -0.565 5.447 3.842 0.131 C3 #9 O3 #4 3.369 0.003 0.303 -0.300 -4.148 3.795 0.069 C4 #10 P1 #1 3.454 -0.011 0.534 -0.545 50.252 3.869 0.130 C4 #10 O2 #3 4.152 -0.054 0.021 -0.075 -34.681 3.799 0.067 C4 #10 O3 #4 3.606 -0.057 0.143 -0.200 -36.181 3.823 0.068 H1 #11 C1 #7 2.769 0.060 0.258 -0.197 13.255 3.276 0.033 H1 #11 C2 #8 3.532 -0.028 0.012 -0.040 0.000 3.276 0.033 H3 #13 O1 #2 2.829 0.053 0.255 -0.202 0.000 3.325 0.035 H3 #13 O2 #3 2.945 0.004 0.159 -0.156 0.000 3.325 0.035 H3 #13 O3 #4 3.696 -0.027 0.010 -0.037 0.000 3.368 0.034 H3 #13 C3 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H3 #13 C4 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027 H3 #13 H1 #11 2.491 -0.002 0.087 -0.089 0.000 2.792 0.021 H4 #14 P1 #1 3.106 -0.066 0.089 -0.155 36.280 3.174 0.067 H4 #14 C2 #8 3.298 -0.033 0.030 -0.063 0.000 3.276 0.033 H4 #14 C3 #9 3.300 -0.033 0.030 -0.063 1.678 3.276 0.033 H4 #14 H3 #13 2.515 -0.006 0.078 -0.084 0.000 2.792 0.021 H5 #15 P1 #1 2.861 0.177 0.585 -0.408 0.000 3.449 0.061 H5 #15 O1 #2 3.125 -0.029 0.077 -0.106 0.000 3.325 0.035 H5 #15 O3 #4 3.187 -0.030 0.069 -0.099 0.000 3.368 0.034 H5 #15 N1 #6 3.266 -0.016 0.088 -0.105 0.000 3.563 0.030 H5 #15 C4 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027 H5 #15 H3 #13 2.762 -0.016 0.054 -0.069 0.000 2.970 0.022 H6 #16 P1 #1 3.707 -0.052 0.024 -0.075 0.000 3.449 0.061 H6 #16 N1 #6 2.775 0.273 0.574 -0.301 0.000 3.563 0.030 H6 #16 C4 #10 2.844 0.233 0.501 -0.269 0.000 3.633 0.027 H6 #16 H3 #13 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H7 #17 P1 #1 3.323 -0.057 0.097 -0.155 0.000 3.449 0.061 H7 #17 O3 #4 2.808 0.090 0.314 -0.225 0.000 3.368 0.034 H7 #17 O4 #5 2.871 0.016 0.188 -0.172 0.000 3.280 0.036 H7 #17 N1 #6 2.942 0.096 0.303 -0.206 0.000 3.563 0.030 H7 #17 C1 #7 2.901 0.146 0.373 -0.227 0.000 3.599 0.028 H7 #17 H5 #15 2.428 0.086 0.245 -0.160 0.000 2.970 0.022 H7 #17 H6 #16 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H8 #18 O4 #5 2.741 0.090 0.322 -0.233 0.000 3.280 0.036 H8 #18 N1 #6 3.174 -0.001 0.125 -0.126 0.000 3.563 0.030 H8 #18 C1 #7 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H8 #18 H5 #15 2.749 -0.014 0.057 -0.071 0.000 2.970 0.022 H8 #18 H6 #16 2.354 0.149 0.344 -0.195 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEHDAX : METHYLENECYCLOPROPANE-2-CARBOXAMIDE 9909908411 MOL halgren O E = -17.7452 G = 6.61E-07 MMFF94S New Structure Name/Conformational Index: FEHDAX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 22 C3 #3 22 C4 #4 2 C5 #5 3 O1 #6 7 N1 #7 10 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 28 H7 #14 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 CR3R C3 #3 CR3R C4 #4 C=C C5 #5 C=ON O1 #6 O=CN N1 #7 NC=O H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HNCO H7 #14 HNCO OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.080 C2 #2 -0.060 C3 #3 -0.160 C4 #4 -0.300 C5 #5 0.630 O1 #6 -0.570 N1 #7 -0.800 H1 #8 0.100 H2 #9 0.100 H3 #10 0.100 H4 #11 0.150 H5 #12 0.150 H6 #13 0.370 H7 #14 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 N1 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -17.74516 Bond Stretching 3.08159 Angle Bending 13.18465 Out-of-Plane Bending 0.02995 Stretch-Bend -2.82079 Bond Torsion Rotatable Bonds 2.46406 Ring Bonds 1.57833 Total Torsion 4.04239 Nonbonded vdW Repulsion 7.52543 vdW Attraction -5.67305 Net vdW 1.85239 Electrostatic -37.11532 RMS gradient = 3.70E-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 22 0 1.413 1.448 -0.035 0.478 4.926 C1 #1 C3 #3 2 22 0 1.406 1.448 -0.042 0.668 4.926 C1 #1 C4 #4 2 2 0 1.315 1.333 -0.018 0.227 9.505 C2 #2 C3 #3 22 22 0 1.581 1.499 0.082 1.618 3.969 C2 #2 C5 #5 22 3 0 1.476 1.465 0.011 0.037 4.593 C2 #2 H1 #8 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #3 H2 #9 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #3 H3 #10 22 5 0 1.081 1.082 -0.001 0.001 5.191 C4 #4 H4 #11 2 5 0 1.084 1.083 0.001 0.000 5.170 C4 #4 H5 #12 2 5 0 1.085 1.083 0.002 0.002 5.170 C5 #5 O1 #6 3 7 0 1.223 1.222 0.001 0.001 12.950 C5 #5 N1 #7 3 10 0 1.362 1.369 -0.007 0.022 5.829 N1 #7 H6 #13 10 28 0 1.009 1.015 -0.006 0.018 6.663 N1 #7 H7 #14 10 28 0 1.010 1.015 -0.005 0.010 6.663 TOTAL BOND STRAIN ENERGY = 3.0816 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 2 22 3 68.205 58.963 9.242 0.315 0.180 C2 C1 #1 C4 22 2 2 0 146.733 126.820 19.913 6.055 0.809 C3 C1 #1 C4 22 2 2 0 145.055 126.820 18.235 5.146 0.809 C1 C2 #2 C3 2 22 22 3 55.713 60.845 -5.132 0.099 0.166 C1 C2 #2 C5 2 22 3 0 118.883 114.147 4.736 0.454 0.956 C1 C2 #2 H1 2 22 5 0 117.895 115.869 2.026 0.051 0.573 C3 C2 #2 C5 22 22 3 0 118.203 119.252 -1.049 0.021 0.861 C3 C2 #2 H1 22 22 5 0 116.615 117.875 -1.260 0.020 0.583 C5 C2 #2 H1 3 22 5 0 116.059 116.738 -0.679 0.006 0.559 C1 C3 #3 C2 2 22 22 3 56.083 60.845 -4.762 0.085 0.166 C1 C3 #3 H2 2 22 5 0 117.592 115.869 1.723 0.037 0.573 C1 C3 #3 H3 2 22 5 0 117.604 115.869 1.735 0.037 0.573 C2 C3 #3 H2 22 22 5 0 117.999 117.875 0.124 0.000 0.583 C2 C3 #3 H3 22 22 5 0 117.758 117.875 -0.117 0.000 0.583 H2 C3 #3 H3 5 22 5 0 116.346 114.938 1.408 0.010 0.242 C1 C4 #4 H4 2 2 5 0 121.484 121.004 0.480 0.003 0.535 C1 C4 #4 H5 2 2 5 0 120.681 121.004 -0.323 0.001 0.535 H4 C4 #4 H5 5 2 5 0 117.834 119.523 -1.689 0.023 0.365 C2 C5 #5 O1 22 3 7 0 121.686 121.851 -0.165 0.001 1.093 C2 C5 #5 N1 22 3 10 0 115.785 113.651 2.134 0.106 1.076 O1 C5 #5 N1 7 3 10 0 122.498 127.152 -4.654 0.445 0.907 C5 N1 #7 H6 3 10 28 0 122.398 120.277 2.121 0.056 0.575 C5 N1 #7 H7 3 10 28 0 117.982 120.277 -2.295 0.067 0.575 H6 N1 #7 H7 28 10 28 0 119.584 115.630 3.954 0.145 0.435 TOTAL ANGLE STRAIN ENERGY = 13.1846 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 2 22 5 68.205 9.242 -0.035 -0.247 0.300 C3 C1 #1 C2 22 2 22 5 68.205 9.242 -0.042 -0.290 0.300 C2 C1 #1 C4 22 2 2 0 146.733 19.913 -0.035 -0.532 0.300 C4 C1 #1 C2 2 2 22 0 146.733 19.913 -0.018 -0.269 0.300 C3 C1 #1 C4 22 2 2 0 145.055 18.235 -0.042 -0.572 0.300 C4 C1 #1 C3 2 2 22 0 145.055 18.235 -0.018 -0.246 0.300 C1 C2 #2 C3 2 22 22 5 55.713 -5.132 -0.035 0.137 0.300 C3 C2 #2 C1 22 22 2 5 55.713 -5.132 0.082 -0.315 0.300 C1 C2 #2 C5 2 22 3 0 118.883 4.736 -0.035 -0.127 0.300 C5 C2 #2 C1 3 22 2 0 118.883 4.736 0.011 0.038 0.300 C1 C2 #2 H1 2 22 5 0 117.895 2.026 -0.035 -0.054 0.300 H1 C2 #2 C1 5 22 2 0 117.895 2.026 0.000 0.000 0.100 C3 C2 #2 C5 22 22 3 0 118.203 -1.049 0.082 -0.064 0.300 C5 C2 #2 C3 3 22 22 0 118.203 -1.049 0.011 -0.008 0.300 C3 C2 #2 H1 22 22 5 0 116.615 -1.260 0.082 -0.028 0.108 H1 C2 #2 C3 5 22 22 0 116.615 -1.260 0.000 0.000 0.181 C5 C2 #2 H1 3 22 5 0 116.059 -0.679 0.011 -0.005 0.300 H1 C2 #2 C5 5 22 3 0 116.059 -0.679 0.000 0.000 0.100 C1 C3 #3 C2 2 22 22 5 56.083 -4.762 -0.042 0.149 0.300 C2 C3 #3 C1 22 22 2 5 56.083 -4.762 0.082 -0.293 0.300 C1 C3 #3 H2 2 22 5 0 117.592 1.723 -0.042 -0.054 0.300 H2 C3 #3 C1 5 22 2 0 117.592 1.723 0.000 0.000 0.100 C1 C3 #3 H3 2 22 5 0 117.604 1.735 -0.042 -0.054 0.300 H3 C3 #3 C1 5 22 2 0 117.604 1.735 -0.001 -0.001 0.100 C2 C3 #3 H2 22 22 5 0 117.999 0.124 0.082 0.003 0.108 H2 C3 #3 C2 5 22 22 0 117.999 0.124 0.000 0.000 0.181 C2 C3 #3 H3 22 22 5 0 117.758 -0.117 0.082 -0.003 0.108 H3 C3 #3 C2 5 22 22 0 117.758 -0.117 -0.001 0.000 0.181 H2 C3 #3 H3 5 22 5 0 116.346 1.408 0.000 0.000 0.254 H3 C3 #3 H2 5 22 5 0 116.346 1.408 -0.001 -0.001 0.254 C1 C4 #4 H4 2 2 5 0 121.484 0.480 -0.018 -0.004 0.207 H4 C4 #4 C1 5 2 2 0 121.484 0.480 0.001 0.000 0.157 C1 C4 #4 H5 2 2 5 0 120.681 -0.323 -0.018 0.003 0.207 H5 C4 #4 C1 5 2 2 0 120.681 -0.323 0.002 0.000 0.157 H4 C4 #4 H5 5 2 5 0 117.834 -1.689 0.001 0.000 0.140 H5 C4 #4 H4 5 2 5 0 117.834 -1.689 0.002 -0.001 0.140 C2 C5 #5 O1 22 3 7 0 121.686 -0.165 0.011 -0.001 0.300 O1 C5 #5 C2 7 3 22 0 121.686 -0.165 0.001 0.000 0.300 C2 C5 #5 N1 22 3 10 0 115.785 2.134 0.011 0.017 0.300 N1 C5 #5 C2 10 3 22 0 115.785 2.134 -0.007 -0.012 0.300 O1 C5 #5 N1 7 3 10 0 122.498 -4.654 0.001 -0.008 0.771 N1 C5 #5 O1 10 3 7 0 122.498 -4.654 -0.007 0.030 0.353 C5 N1 #7 H6 3 10 28 0 122.398 2.121 -0.007 -0.005 0.137 H6 N1 #7 C5 28 10 3 0 122.398 2.121 -0.006 -0.002 0.066 C5 N1 #7 H7 3 10 28 0 117.982 -2.295 -0.007 0.006 0.137 H7 N1 #7 C5 28 10 3 0 117.982 -2.295 -0.005 0.002 0.066 H6 N1 #7 H7 28 10 28 0 119.584 3.954 -0.006 -0.005 0.081 H7 N1 #7 H6 28 10 28 0 119.584 3.954 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8208 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 C4 #4 22 2 22 2 0.549 0.000 0.020 C2 C1 C4 C3 #3 22 2 2 22 -0.929 0.000 0.020 C3 C1 C4 C2 #2 22 2 2 22 0.889 0.000 0.020 C1 C4 H4 H5 #12 2 2 5 5 -0.158 0.000 0.006 C1 C4 H5 H4 #11 2 2 5 5 0.156 0.000 0.006 H4 C4 H5 C1 #1 5 2 5 2 -0.152 0.000 0.006 C2 C5 O1 N1 #7 22 3 7 10 -1.755 0.009 0.130 C2 C5 N1 O1 #6 22 3 10 7 1.659 0.008 0.130 O1 C5 N1 C2 #2 7 3 10 22 -1.771 0.009 0.130 C5 N1 H6 H7 #14 3 10 28 28 -1.937 0.001 0.015 C5 N1 H7 H6 #13 3 10 28 28 1.852 0.001 0.015 H6 N1 H7 C5 #5 28 10 28 3 -1.880 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0299 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H2 2 22 22 5 0 -105.940 0.205 0.000 0.000 0.236 C1 C2 #2 C3 #3 H3 2 22 22 5 0 106.086 0.206 0.000 0.000 0.236 C1 C2 #2 C5 #5 O1 2 22 3 7 0 117.413 0.713 0.000 0.400 0.400 C1 C2 #2 C5 #5 N1 2 22 3 10 0 -64.536 0.000 0.000 0.000 0.000 C1 C3 #3 C2 #2 C5 2 22 22 3 0 107.321 0.211 0.000 0.000 0.236 C1 C3 #3 C2 #2 H1 2 22 22 5 0 -106.960 0.210 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 2 22 5 0 106.673 0.000 0.000 0.000 0.000 C2 C1 #1 C3 #3 H3 22 2 22 5 0 -106.364 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 H4 22 2 2 5 0 -0.547 0.001 0.000 12.000 0.000 C2 C1 #1 C4 #4 H5 22 2 2 5 0 179.270 0.002 0.000 12.000 0.000 C2 C3 #3 C1 #1 C4 22 22 2 2 0 179.042 0.000 0.000 0.000 0.000 C2 C5 #5 N1 #7 H6 22 3 10 28 0 2.556 0.012 0.000 6.000 0.000 C2 C5 #5 N1 #7 H7 22 3 10 28 0 -179.637 0.000 0.000 6.000 0.000 C3 C1 #1 C2 #2 C5 22 2 22 3 0 -106.089 0.000 0.000 0.000 0.000 C3 C1 #1 C2 #2 H1 22 2 22 5 0 104.630 0.000 0.000 0.000 0.000 C3 C1 #1 C4 #4 H4 22 2 2 5 0 -178.926 0.004 0.000 12.000 0.000 C3 C1 #1 C4 #4 H5 22 2 2 5 0 0.891 0.003 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 22 22 2 2 0 -179.000 0.000 0.000 0.000 0.000 C3 C2 #2 C5 #5 O1 22 22 3 7 0 53.149 0.269 0.000 0.400 0.400 C3 C2 #2 C5 #5 N1 22 22 3 10 0 -128.800 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 C5 2 2 22 3 0 74.911 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 H1 2 2 22 5 0 -74.370 0.000 0.000 0.000 0.000 C4 C1 #1 C3 #3 H2 2 2 22 5 0 -74.285 0.000 0.000 0.000 0.000 C4 C1 #1 C3 #3 H3 2 2 22 5 0 72.678 0.000 0.000 0.000 0.000 C5 C2 #2 C3 #3 H2 3 22 22 5 0 1.382 0.236 0.000 0.000 0.236 C5 C2 #2 C3 #3 H3 3 22 22 5 0 -146.593 0.139 0.000 0.000 0.236 O1 C5 #5 C2 #2 H1 7 3 22 5 0 -92.757 0.628 0.000 0.400 0.400 O1 C5 #5 N1 #7 H6 7 3 10 28 0 -179.411 0.000 1.168 4.857 -0.341 O1 C5 #5 N1 #7 H7 7 3 10 28 0 -1.604 0.831 1.168 4.857 -0.341 N1 C5 #5 C2 #2 H1 10 3 22 5 0 85.294 0.000 0.000 0.000 0.000 H1 C2 #2 C3 #3 H2 5 22 22 5 0 147.101 0.136 0.000 0.000 0.236 H1 C2 #2 C3 #3 H3 5 22 22 5 0 -0.873 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 4.0424 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.799 1.852 7.525 -5.673 -37.115 2.464 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.479 0.106 0.492 -0.386 -13.338 4.095 0.067 O1 #6 C1 #1 3.412 0.035 0.334 -0.299 3.281 3.916 0.061 O1 #6 C3 #3 3.081 0.272 0.764 -0.492 7.254 3.776 0.066 N1 #7 C1 #1 3.049 1.025 1.886 -0.861 5.144 4.055 0.068 N1 #7 C3 #3 3.675 -0.052 0.166 -0.219 8.557 3.938 0.070 N1 #7 C4 #4 3.605 0.001 0.293 -0.292 21.807 4.055 0.068 H1 #8 C4 #4 3.190 0.052 0.203 -0.152 -2.306 3.793 0.025 H1 #8 O1 #6 2.975 -0.014 0.122 -0.137 -4.693 3.280 0.036 H1 #8 N1 #7 2.953 0.089 0.290 -0.201 -6.634 3.563 0.030 H2 #9 C4 #4 3.164 0.063 0.223 -0.160 -2.325 3.793 0.025 H2 #9 C5 #5 2.807 0.283 0.575 -0.292 5.491 3.633 0.027 H2 #9 O1 #6 2.939 -0.006 0.142 -0.148 -6.333 3.280 0.036 H3 #10 C4 #4 3.157 0.067 0.229 -0.162 -2.330 3.793 0.025 H3 #10 C5 #5 3.524 -0.027 0.040 -0.067 4.390 3.633 0.027 H3 #10 H1 #8 2.569 0.018 0.129 -0.111 0.951 2.970 0.022 H4 #11 C2 #2 3.066 0.053 0.218 -0.166 -0.719 3.633 0.027 H4 #11 C3 #3 3.492 -0.026 0.045 -0.071 -1.687 3.633 0.027 H4 #11 C5 #5 3.725 -0.027 0.020 -0.047 8.313 3.633 0.027 H4 #11 N1 #7 3.466 -0.029 0.042 -0.071 -11.333 3.563 0.030 H5 #12 C2 #2 3.496 -0.026 0.045 -0.071 -0.632 3.633 0.027 H5 #12 C3 #3 3.024 0.074 0.255 -0.181 -1.944 3.633 0.027 H6 #13 C1 #1 2.915 0.038 0.210 -0.172 -3.315 3.403 0.031 H6 #13 C2 #2 2.589 0.267 0.582 -0.315 -2.095 3.299 0.033 H6 #13 C4 #4 3.147 -0.021 0.084 -0.104 -11.530 3.403 0.031 H6 #13 H4 #11 2.746 -0.021 0.026 -0.047 6.591 2.792 0.021 H7 #14 C2 #2 3.328 -0.033 0.029 -0.062 -1.637 3.299 0.033 H7 #14 O1 #6 2.497 -0.019 0.014 -0.033 -20.623 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEJJEJ : 4-BENZYL-3-VINYLIDENE-AZETIDIN-2-ONE 9909908411 MOL halgren O E = 5.0602 G = 4.69E-07 MMFF94S New Structure Name/Conformational Index: FEJJEJ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 30 C3 #4 20 N1 #5 10 C4 #6 4 C5 #7 2 C6 #8 1 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON C2 #3 CE4R C3 #4 CR4R N1 #5 NC=O C4 #6 =C= C5 #7 C=C C6 #8 CR C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HNCO H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.701 C2 #3 -0.175 C3 #4 0.363 N1 #5 -0.655 C4 #6 -0.099 C5 #7 -0.235 C6 #8 0.143 C7 #9 -0.143 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 H1 #15 0.370 H2 #16 0.000 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 5.06019 Bond Stretching 2.24422 Angle Bending 5.19347 Out-of-Plane Bending 0.00855 Stretch-Bend -0.58930 Bond Torsion Rotatable Bonds 0.66978 Ring Bonds 0.84918 Total Torsion 1.51895 Nonbonded vdW Repulsion 37.73535 vdW Attraction -20.62108 Net vdW 17.11427 Electrostatic -20.42997 RMS gradient = 3.82E-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 1.210 1.222 -0.012 0.127 12.950 C1 #2 C2 #3 3 30 1 1.465 1.471 -0.006 0.013 4.481 C1 #2 N1 #5 3 10 0 1.346 1.369 -0.023 0.224 5.829 C2 #3 C3 #4 30 20 0 1.527 1.507 0.020 0.110 3.977 C2 #3 C4 #6 30 4 0 1.285 1.282 0.003 0.008 10.227 C3 #4 N1 #5 20 10 0 1.447 1.456 -0.009 0.024 4.240 C3 #4 C6 #8 20 1 0 1.528 1.504 0.024 0.190 4.650 C3 #4 H2 #16 20 5 0 1.098 1.093 0.005 0.008 4.852 N1 #5 H1 #15 10 28 0 1.005 1.015 -0.010 0.048 6.663 C4 #6 C5 #7 4 2 0 1.298 1.297 0.001 0.000 9.538 C5 #7 H3 #17 2 5 0 1.084 1.083 0.001 0.000 5.170 C5 #7 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170 C6 #8 C7 #9 1 37 0 1.511 1.486 0.025 0.214 4.957 C6 #8 H5 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C6 #8 H6 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #9 C8 #10 37 37 0 1.402 1.374 0.028 0.294 5.573 C7 #9 C12 #14 37 37 0 1.402 1.374 0.028 0.294 5.573 C8 #10 C9 #11 37 37 0 1.396 1.374 0.022 0.180 5.573 C8 #10 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #11 C10 #12 37 37 0 1.394 1.374 0.020 0.148 5.573 C9 #11 H8 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #12 C11 #13 37 37 0 1.393 1.374 0.019 0.145 5.573 C10 #12 H9 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.178 5.573 C11 #13 H10 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 H11 #25 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 2.2442 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 30 1 136.281 129.010 7.271 1.069 0.972 O1 C1 #2 N1 7 3 10 0 132.129 127.152 4.977 0.475 0.907 C2 C1 #2 N1 30 3 10 7 91.590 90.508 1.082 0.037 1.438 C1 C2 #3 C3 3 30 20 7 87.513 89.957 -2.444 0.170 1.280 C1 C2 #3 C4 3 30 4 1 135.844 134.566 1.278 0.026 0.721 C3 C2 #3 C4 20 30 4 0 136.626 136.444 0.182 0.000 0.690 C2 C3 #4 N1 30 20 10 4 85.349 86.657 -1.308 0.057 1.507 C2 C3 #4 C6 30 20 1 0 115.893 115.220 0.673 0.009 0.908 C2 C3 #4 H2 30 20 5 0 114.545 116.038 -1.493 0.034 0.688 N1 C3 #4 C6 10 20 1 0 113.016 110.057 2.959 0.207 1.100 N1 C3 #4 H2 10 20 5 0 111.961 112.010 -0.049 0.000 0.663 C6 C3 #4 H2 1 20 5 0 113.148 114.057 -0.909 0.008 0.417 C1 N1 #5 C3 3 10 20 4 95.536 93.349 2.187 0.142 1.371 C1 N1 #5 H1 3 10 28 0 128.834 120.277 8.557 0.868 0.575 C3 N1 #5 H1 20 10 28 0 135.585 123.394 12.191 1.654 0.555 C2 C4 #6 C5 30 4 2 0 179.676 180.000 -0.324 0.001 0.444 C4 C5 #7 H3 4 2 5 0 120.936 121.000 -0.064 0.000 0.573 C4 C5 #7 H4 4 2 5 0 120.443 121.000 -0.557 0.004 0.573 H3 C5 #7 H4 5 2 5 0 118.621 119.523 -0.902 0.007 0.365 C3 C6 #8 C7 20 1 37 0 110.438 107.428 3.010 0.205 1.052 C3 C6 #8 H5 20 1 5 0 111.606 111.000 0.606 0.006 0.706 C3 C6 #8 H6 20 1 5 0 110.043 111.000 -0.957 0.014 0.706 C7 C6 #8 H5 37 1 5 0 109.789 109.491 0.298 0.001 0.627 C7 C6 #8 H6 37 1 5 0 108.893 109.491 -0.598 0.005 0.627 H5 C6 #8 H6 5 1 5 0 105.946 108.836 -2.890 0.096 0.516 C6 C7 #9 C8 1 37 37 0 120.533 120.419 0.114 0.000 0.803 C6 C7 #9 C12 1 37 37 0 120.427 120.419 0.008 0.000 0.803 C8 C7 #9 C12 37 37 37 0 119.029 119.977 -0.948 0.013 0.669 C7 C8 #10 C9 37 37 37 0 120.413 119.977 0.436 0.003 0.669 C7 C8 #10 H7 37 37 5 0 120.492 120.571 -0.079 0.000 0.563 C9 C8 #10 H7 37 37 5 0 119.095 120.571 -1.476 0.027 0.563 C8 C9 #11 C10 37 37 37 0 120.085 119.977 0.108 0.000 0.669 C8 C9 #11 H8 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C10 C9 #11 H8 37 37 5 0 119.930 120.571 -0.641 0.005 0.563 C9 C10 #12 C11 37 37 37 0 119.964 119.977 -0.013 0.000 0.669 C9 C10 #12 H9 37 37 5 0 120.021 120.571 -0.550 0.004 0.563 C11 C10 #12 H9 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C10 C11 #13 C12 37 37 37 0 120.072 119.977 0.095 0.000 0.669 C10 C11 #13 H10 37 37 5 0 119.956 120.571 -0.615 0.005 0.563 C12 C11 #13 H10 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C7 C12 #14 C11 37 37 37 0 120.437 119.977 0.460 0.003 0.669 C7 C12 #14 H11 37 37 5 0 120.431 120.571 -0.140 0.000 0.563 C11 C12 #14 H11 37 37 5 0 119.132 120.571 -1.439 0.026 0.563 TOTAL ANGLE STRAIN ENERGY = 5.1935 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 30 2 136.281 7.271 -0.012 -0.063 0.300 C2 C1 #2 O1 30 3 7 2 136.281 7.271 -0.006 -0.034 0.300 O1 C1 #2 N1 7 3 10 0 132.129 4.977 -0.012 -0.111 0.771 N1 C1 #2 O1 10 3 7 0 132.129 4.977 -0.023 -0.100 0.353 C2 C1 #2 N1 30 3 10 10 91.590 1.082 -0.006 -0.005 0.300 N1 C1 #2 C2 10 3 30 10 91.590 1.082 -0.023 -0.018 0.300 C1 C2 #3 C3 3 30 20 9 87.513 -2.444 -0.006 0.012 0.300 C3 C2 #3 C1 20 30 3 9 87.513 -2.444 0.020 -0.037 0.300 C1 C2 #3 C4 3 30 4 1 135.844 1.278 -0.006 -0.006 0.300 C4 C2 #3 C1 4 30 3 1 135.844 1.278 0.003 0.003 0.300 C3 C2 #3 C4 20 30 4 0 136.626 0.182 0.020 0.003 0.300 C4 C2 #3 C3 4 30 20 0 136.626 0.182 0.003 0.000 0.300 C2 C3 #4 N1 30 20 10 4 85.349 -1.308 0.020 -0.020 0.300 N1 C3 #4 C2 10 20 30 4 85.349 -1.308 -0.009 0.009 0.300 C2 C3 #4 C6 30 20 1 0 115.893 0.673 0.020 0.010 0.300 C6 C3 #4 C2 1 20 30 0 115.893 0.673 0.024 0.012 0.300 C2 C3 #4 H2 30 20 5 0 114.545 -1.493 0.020 -0.009 0.123 H2 C3 #4 C2 5 20 30 0 114.545 -1.493 0.005 -0.002 0.108 N1 C3 #4 C6 10 20 1 0 113.016 2.959 -0.009 -0.020 0.300 C6 C3 #4 N1 1 20 10 0 113.016 2.959 0.024 0.054 0.300 N1 C3 #4 H2 10 20 5 0 111.961 -0.049 -0.009 0.000 0.300 H2 C3 #4 N1 5 20 10 0 111.961 -0.049 0.005 0.000 0.100 C6 C3 #4 H2 1 20 5 0 113.148 -0.909 0.024 -0.016 0.290 H2 C3 #4 C6 5 20 1 0 113.148 -0.909 0.005 -0.001 0.098 C1 N1 #5 C3 3 10 20 4 95.536 2.187 -0.023 -0.037 0.300 C3 N1 #5 C1 20 10 3 4 95.536 2.187 -0.009 -0.015 0.300 C1 N1 #5 H1 3 10 28 0 128.834 8.557 -0.023 -0.066 0.137 H1 N1 #5 C1 28 10 3 0 128.834 8.557 -0.010 -0.014 0.066 C3 N1 #5 H1 20 10 28 0 135.585 12.191 -0.009 -0.081 0.300 H1 N1 #5 C3 28 10 20 0 135.585 12.191 -0.010 -0.030 0.100 C4 C5 #7 H3 4 2 5 0 120.936 -0.064 0.001 0.000 0.300 H3 C5 #7 C4 5 2 4 0 120.936 -0.064 0.001 0.000 0.100 C4 C5 #7 H4 4 2 5 0 120.443 -0.557 0.001 0.000 0.300 H4 C5 #7 C4 5 2 4 0 120.443 -0.557 0.002 0.000 0.100 H3 C5 #7 H4 5 2 5 0 118.621 -0.902 0.001 0.000 0.140 H4 C5 #7 H3 5 2 5 0 118.621 -0.902 0.002 0.000 0.140 C3 C6 #8 C7 20 1 37 0 110.438 3.010 0.024 0.055 0.300 C7 C6 #8 C3 37 1 20 0 110.438 3.010 0.025 0.057 0.300 C3 C6 #8 H5 20 1 5 0 111.606 0.606 0.024 0.012 0.327 H5 C6 #8 C3 5 1 20 0 111.606 0.606 0.005 0.001 0.069 C3 C6 #8 H6 20 1 5 0 110.043 -0.957 0.024 -0.019 0.327 H6 C6 #8 C3 5 1 20 0 110.043 -0.957 0.005 -0.001 0.069 C7 C6 #8 H5 37 1 5 0 109.789 0.298 0.025 0.005 0.287 H5 C6 #8 C7 5 1 37 0 109.789 0.298 0.005 0.000 0.074 C7 C6 #8 H6 37 1 5 0 108.893 -0.598 0.025 -0.011 0.287 H6 C6 #8 C7 5 1 37 0 108.893 -0.598 0.005 -0.001 0.074 H5 C6 #8 H6 5 1 5 0 105.946 -2.890 0.005 -0.004 0.115 H6 C6 #8 H5 5 1 5 0 105.946 -2.890 0.005 -0.004 0.115 C6 C7 #9 C8 1 37 37 0 120.533 0.114 0.025 0.003 0.485 C8 C7 #9 C6 37 37 1 0 120.533 0.114 0.028 0.002 0.311 C6 C7 #9 C12 1 37 37 0 120.427 0.008 0.025 0.000 0.485 C12 C7 #9 C6 37 37 1 0 120.427 0.008 0.028 0.000 0.311 C8 C7 #9 C12 37 37 37 0 119.029 -0.948 0.028 0.027 -0.411 C12 C7 #9 C8 37 37 37 0 119.029 -0.948 0.028 0.027 -0.411 C7 C8 #10 C9 37 37 37 0 120.413 0.436 0.028 -0.013 -0.411 C9 C8 #10 C7 37 37 37 0 120.413 0.436 0.022 -0.010 -0.411 C7 C8 #10 H7 37 37 5 0 120.492 -0.079 0.028 -0.001 0.250 H7 C8 #10 C7 5 37 37 0 120.492 -0.079 0.004 0.000 0.279 C9 C8 #10 H7 37 37 5 0 119.095 -1.476 0.022 -0.020 0.250 H7 C8 #10 C9 5 37 37 0 119.095 -1.476 0.004 -0.004 0.279 C8 C9 #11 C10 37 37 37 0 120.085 0.108 0.022 -0.002 -0.411 C10 C9 #11 C8 37 37 37 0 120.085 0.108 0.020 -0.002 -0.411 C8 C9 #11 H8 37 37 5 0 119.985 -0.586 0.022 -0.008 0.250 H8 C9 #11 C8 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279 C10 C9 #11 H8 37 37 5 0 119.930 -0.641 0.020 -0.008 0.250 H8 C9 #11 C10 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 119.964 -0.013 0.020 0.000 -0.411 C11 C10 #12 C9 37 37 37 0 119.964 -0.013 0.019 0.000 -0.411 C9 C10 #12 H9 37 37 5 0 120.021 -0.550 0.020 -0.007 0.250 H9 C10 #12 C9 5 37 37 0 120.021 -0.550 0.003 -0.001 0.279 C11 C10 #12 H9 37 37 5 0 120.016 -0.555 0.019 -0.007 0.250 H9 C10 #12 C11 5 37 37 0 120.016 -0.555 0.003 -0.001 0.279 C10 C11 #13 C12 37 37 37 0 120.072 0.095 0.019 -0.002 -0.411 C12 C11 #13 C10 37 37 37 0 120.072 0.095 0.022 -0.002 -0.411 C10 C11 #13 H10 37 37 5 0 119.956 -0.615 0.019 -0.007 0.250 H10 C11 #13 C10 5 37 37 0 119.956 -0.615 0.003 -0.001 0.279 C12 C11 #13 H10 37 37 5 0 119.972 -0.599 0.022 -0.008 0.250 H10 C11 #13 C12 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 120.437 0.460 0.028 -0.013 -0.411 C11 C12 #14 C7 37 37 37 0 120.437 0.460 0.022 -0.010 -0.411 C7 C12 #14 H11 37 37 5 0 120.431 -0.140 0.028 -0.002 0.250 H11 C12 #14 C7 5 37 37 0 120.431 -0.140 0.004 0.000 0.279 C11 C12 #14 H11 37 37 5 0 119.132 -1.439 0.022 -0.019 0.250 H11 C12 #14 C11 5 37 37 0 119.132 -1.439 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5893 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #5 7 3 30 10 -0.196 0.000 0.116 O1 C1 N1 C2 #3 7 3 10 30 0.183 0.000 0.116 C2 C1 N1 O1 #1 30 3 10 7 -0.135 0.000 0.116 C1 C2 C3 C4 #6 3 30 20 4 -0.960 0.000 0.010 C1 C2 C4 C3 #4 3 30 4 20 1.377 0.000 0.010 C3 C2 C4 C1 #2 20 30 4 3 -1.397 0.000 0.010 C1 N1 C3 H1 #15 3 10 20 28 1.685 0.001 0.015 C1 N1 H1 C3 #4 3 10 28 20 -2.154 0.002 0.015 C3 N1 H1 C1 #2 20 10 28 3 2.397 0.002 0.015 C4 C5 H3 H4 #18 4 2 5 5 -0.130 0.000 0.020 C4 C5 H4 H3 #17 4 2 5 5 0.130 0.000 0.020 H3 C5 H4 C4 #6 5 2 5 4 -0.127 0.000 0.020 C6 C7 C8 C12 #14 1 37 37 37 1.040 0.001 0.040 C6 C7 C12 C8 #10 1 37 37 37 -1.039 0.001 0.040 C8 C7 C12 C6 #8 37 37 37 1 1.025 0.001 0.040 C7 C8 C9 H7 #21 37 37 37 5 0.125 0.000 0.015 C7 C8 H7 C9 #11 37 37 5 37 -0.125 0.000 0.015 C9 C8 H7 C7 #9 37 37 5 37 0.123 0.000 0.015 C8 C9 C10 H8 #22 37 37 37 5 0.079 0.000 0.015 C8 C9 H8 C10 #12 37 37 5 37 -0.079 0.000 0.015 C10 C9 H8 C8 #10 37 37 5 37 0.079 0.000 0.015 C9 C10 C11 H9 #23 37 37 37 5 0.125 0.000 0.015 C9 C10 H9 C11 #13 37 37 5 37 -0.125 0.000 0.015 C11 C10 H9 C9 #11 37 37 5 37 0.125 0.000 0.015 C10 C11 C12 H10 #24 37 37 37 5 0.129 0.000 0.015 C10 C11 H10 C12 #14 37 37 5 37 -0.129 0.000 0.015 C12 C11 H10 C10 #12 37 37 5 37 0.129 0.000 0.015 C7 C12 C11 H11 #25 37 37 37 5 -0.180 0.000 0.015 C7 C12 H11 C11 #13 37 37 5 37 0.180 0.000 0.015 C11 C12 H11 C7 #9 37 37 5 37 -0.178 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0085 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 7 3 30 20 1 -179.379 0.000 0.000 1.800 0.000 O1 C1 #2 C2 #3 C4 7 3 30 4 1 -0.757 0.000 0.000 1.800 0.000 O1 C1 #2 N1 #5 C3 7 3 10 20 0 179.317 0.001 0.000 6.000 0.000 O1 C1 #2 N1 #5 H1 7 3 10 28 0 1.481 0.831 1.168 4.857 -0.341 C1 C2 #3 C3 #4 N1 3 30 20 10 4 -0.763 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 C6 3 30 20 1 2 -114.126 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 H2 3 30 20 5 2 111.282 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C2 3 10 20 30 4 0.833 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C6 3 10 20 1 0 117.030 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 H2 3 10 20 5 0 -113.786 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #5 C3 30 3 10 20 4 -0.866 0.001 0.000 6.000 0.000 C2 C1 #2 N1 #5 H1 30 3 10 28 2 -178.702 0.003 0.000 6.000 0.000 C2 C3 #4 N1 #5 H1 30 20 10 28 0 178.424 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #8 C7 30 20 1 37 0 168.078 0.033 0.000 0.000 0.350 C2 C3 #4 C6 #8 H5 30 20 1 5 0 45.653 0.047 0.000 0.000 0.350 C2 C3 #4 C6 #8 H6 30 20 1 5 0 -71.672 0.032 0.000 0.000 0.350 C3 C2 #3 C1 #2 N1 20 30 3 10 4 0.817 0.000 0.000 1.800 0.000 C3 C6 #8 C7 #9 C8 20 1 37 37 0 80.905 0.054 0.000 0.000 0.200 C3 C6 #8 C7 #9 C12 20 1 37 37 0 -97.889 0.140 0.000 0.000 0.200 N1 C1 #2 C2 #3 C4 10 3 30 4 1 179.439 0.000 0.000 1.800 0.000 N1 C3 #4 C2 #3 C4 10 20 30 4 0 -179.365 0.000 0.000 0.000 0.000 N1 C3 #4 C6 #8 C7 10 20 1 37 0 71.862 0.033 0.000 0.000 0.350 N1 C3 #4 C6 #8 H5 10 20 1 5 0 -50.563 0.021 0.000 0.000 0.350 N1 C3 #4 C6 #8 H6 10 20 1 5 0 -167.888 0.034 0.000 0.000 0.350 C4 C2 #3 C3 #4 C6 4 30 20 1 0 67.272 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 H2 4 30 20 5 0 -67.320 0.000 0.000 0.000 0.000 C6 C3 #4 N1 #5 H1 1 20 10 28 0 -65.379 0.000 0.000 0.000 0.000 C6 C7 #9 C8 #10 C9 1 37 37 37 0 -178.913 0.003 0.000 7.000 0.000 C6 C7 #9 C8 #10 H7 1 37 37 5 0 1.231 0.003 0.000 7.000 0.000 C6 C7 #9 C12 #14 C11 1 37 37 37 0 178.922 0.002 0.000 7.000 0.000 C6 C7 #9 C12 #14 H11 1 37 37 5 0 -1.287 0.004 0.000 7.000 0.000 C7 C6 #8 C3 #4 H2 37 1 20 5 0 -56.711 0.003 0.000 0.000 0.350 C7 C8 #10 C9 #11 C10 37 37 37 37 0 0.067 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H8 37 37 37 5 0 -179.841 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 -0.082 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H10 37 37 37 5 0 179.769 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H5 37 37 1 5 0 -155.611 0.067 0.000 -0.420 0.391 C8 C7 #9 C6 #8 H6 37 37 1 5 0 -40.033 -0.076 0.000 -0.420 0.391 C8 C7 #9 C12 #14 C11 37 37 37 37 0 0.110 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 H11 37 37 37 5 0 179.901 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.038 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H9 37 37 37 5 0 -179.893 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 -0.103 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H10 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H7 37 37 37 5 0 179.925 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H11 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 H8 37 37 37 5 0 179.871 0.000 0.000 7.000 0.000 C12 C7 #9 C6 #8 H5 37 37 1 5 0 25.595 0.162 0.000 -0.420 0.391 C12 C7 #9 C6 #8 H6 37 37 1 5 0 141.174 0.118 0.000 -0.420 0.391 C12 C7 #9 C8 #10 H7 37 37 37 5 0 -179.958 0.000 0.000 7.000 0.000 C12 C11 #13 C10 #12 H9 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000 H1 N1 #5 C3 #4 H2 28 10 20 5 0 63.805 0.000 0.000 0.000 0.000 H2 C3 #4 C6 #8 H5 5 20 1 5 0 -179.135 0.000 0.000 0.000 0.344 H2 C3 #4 C6 #8 H6 5 20 1 5 0 63.540 0.003 0.000 0.000 0.344 H7 C8 #10 C9 #11 H8 5 37 37 5 0 0.016 0.000 0.000 7.000 0.000 H8 C9 #11 C10 #12 H9 5 37 37 5 0 0.016 0.000 0.000 7.000 0.000 H9 C10 #12 C11 #13 H10 5 37 37 5 0 0.049 0.000 0.000 7.000 0.000 H10 C11 #13 C12 #14 H11 5 37 37 5 0 -0.024 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5190 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.646 17.114 37.735 -20.621 -20.430 0.670 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 3.278 0.029 0.347 -0.318 -15.482 3.747 0.067 C4 #6 O1 #1 3.262 0.139 0.526 -0.387 4.243 3.889 0.062 C4 #6 N1 #5 3.301 0.264 0.765 -0.501 4.819 4.032 0.068 C5 #7 O1 #1 4.298 -0.048 0.018 -0.066 10.230 3.916 0.061 C5 #7 C1 #2 3.772 -0.041 0.187 -0.229 -10.734 4.095 0.067 C5 #7 C3 #4 3.841 -0.055 0.140 -0.196 -5.460 4.075 0.067 C5 #7 N1 #5 4.599 -0.046 0.013 -0.059 10.995 4.055 0.068 C6 #8 C1 #2 3.197 0.345 0.891 -0.545 7.717 3.961 0.068 C6 #8 C4 #6 3.394 0.156 0.580 -0.424 -1.027 4.053 0.067 C6 #8 C5 #7 4.445 -0.054 0.022 -0.075 -2.491 4.075 0.067 C7 #9 C1 #2 4.183 -0.066 0.051 -0.116 -7.891 4.095 0.067 C7 #9 C2 #3 3.888 -0.047 0.176 -0.222 1.588 4.193 0.068 C7 #9 N1 #5 3.079 0.897 1.705 -0.808 7.482 4.055 0.068 C7 #9 C4 #6 4.822 -0.042 0.010 -0.052 0.968 4.174 0.068 C8 #10 C2 #3 4.710 -0.048 0.015 -0.063 1.831 4.193 0.068 C8 #10 C3 #4 3.250 0.416 0.994 -0.577 -4.109 4.075 0.067 C8 #10 N1 #5 4.037 -0.068 0.072 -0.140 7.982 4.055 0.068 C9 #11 C3 #4 4.487 -0.052 0.019 -0.071 -3.985 4.075 0.067 C9 #11 C6 #8 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067 C10 #12 C6 #8 4.315 -0.060 0.032 -0.091 -1.638 4.075 0.067 C10 #12 C7 #9 2.804 3.837 5.651 -1.814 1.878 4.193 0.068 C11 #13 C3 #4 4.599 -0.046 0.014 -0.060 -3.890 4.075 0.067 C11 #13 N1 #5 4.555 -0.048 0.015 -0.063 7.085 4.055 0.068 C11 #13 C6 #8 3.813 -0.052 0.154 -0.205 -1.388 4.075 0.067 C11 #13 C8 #10 2.789 4.038 5.914 -1.876 1.974 4.193 0.068 C12 #14 C1 #2 4.589 -0.048 0.015 -0.063 -7.527 4.095 0.067 C12 #14 C2 #3 4.685 -0.049 0.016 -0.065 1.841 4.193 0.068 C12 #14 C3 #4 3.402 0.168 0.597 -0.430 -3.928 4.075 0.067 C12 #14 N1 #5 3.427 0.125 0.531 -0.406 9.383 4.055 0.068 C12 #14 C9 #11 2.789 4.044 5.922 -1.878 1.974 4.193 0.068 H1 #15 C2 #3 3.020 0.002 0.138 -0.136 -5.253 3.403 0.031 H1 #15 C6 #8 3.047 -0.024 0.082 -0.106 4.270 3.276 0.033 H1 #15 C7 #9 3.195 -0.025 0.069 -0.095 -5.433 3.403 0.031 H1 #15 C12 #14 3.188 -0.025 0.071 -0.096 -5.692 3.403 0.031 H2 #16 C1 #2 2.808 0.282 0.574 -0.292 0.000 3.633 0.027 H2 #16 C4 #6 3.100 0.086 0.263 -0.177 0.000 3.763 0.025 H2 #16 C7 #9 2.765 0.548 0.928 -0.380 0.000 3.793 0.025 H2 #16 C8 #10 3.035 0.146 0.355 -0.209 0.000 3.793 0.025 H2 #16 C12 #14 3.832 -0.024 0.022 -0.046 0.000 3.793 0.025 H2 #16 H1 #15 2.745 -0.021 0.026 -0.047 0.000 2.792 0.021 H3 #17 C2 #3 3.277 0.022 0.149 -0.127 -1.965 3.793 0.025 H4 #18 C2 #3 3.267 0.024 0.154 -0.130 -1.971 3.793 0.025 H5 #19 C1 #2 3.187 0.010 0.139 -0.129 0.000 3.633 0.027 H5 #19 C2 #3 2.780 0.513 0.880 -0.367 0.000 3.793 0.025 H5 #19 N1 #5 2.708 0.388 0.740 -0.352 0.000 3.563 0.030 H5 #19 C4 #6 3.521 -0.019 0.058 -0.077 0.000 3.763 0.025 H5 #19 C8 #10 3.396 -0.004 0.097 -0.101 0.000 3.793 0.025 H5 #19 C11 #13 4.025 -0.022 0.011 -0.033 0.000 3.793 0.025 H5 #19 C12 #14 2.646 0.903 1.407 -0.503 0.000 3.793 0.025 H5 #19 H2 #16 3.116 -0.020 0.012 -0.031 0.000 2.970 0.022 H6 #20 C1 #2 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H6 #20 C2 #3 2.945 0.236 0.490 -0.254 0.000 3.793 0.025 H6 #20 N1 #5 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H6 #20 C4 #6 3.366 -0.003 0.101 -0.104 0.000 3.763 0.025 H6 #20 C8 #10 2.696 0.736 1.182 -0.447 0.000 3.793 0.025 H6 #20 C9 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #20 C12 #14 3.337 0.007 0.120 -0.113 0.000 3.793 0.025 H6 #20 H2 #16 2.571 0.017 0.127 -0.110 0.000 2.970 0.022 H7 #21 C3 #4 3.281 -0.013 0.089 -0.103 5.428 3.599 0.028 H7 #21 C6 #8 2.746 0.347 0.671 -0.324 1.917 3.599 0.028 H7 #21 C10 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #21 C11 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #21 C12 #14 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H7 #21 H2 #16 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H7 #21 H6 #20 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H8 #22 C7 #9 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H8 #22 C11 #13 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #22 C12 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #22 H7 #21 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H9 #23 C7 #9 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H9 #23 C8 #10 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H9 #23 C12 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #23 H8 #22 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #24 C7 #9 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H10 #24 C8 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H10 #24 C9 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H10 #24 H9 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H11 #25 C3 #4 3.546 -0.028 0.034 -0.062 5.028 3.599 0.028 H11 #25 N1 #5 3.282 -0.018 0.083 -0.102 -9.791 3.563 0.030 H11 #25 C6 #8 2.743 0.352 0.679 -0.326 1.920 3.599 0.028 H11 #25 C8 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H11 #25 C9 #11 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #25 C10 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #25 H5 #19 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H11 #25 H10 #24 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FELYIE : N-(2-HYDROXYETHYL)-2-THIOFURAMIDE 9909908411 MOL halgren O E = 16.4798 G = 8.09E-07 MMFF94S New Structure Name/Conformational Index: FELYIE RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 59 O2 #3 6 N1 #4 10 C1 #5 3 C2 #6 63 C3 #7 64 C4 #8 64 C5 #9 63 C6 #10 1 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 21 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OFUR O2 #3 OR N1 #4 NC=S C1 #5 C=SN C2 #6 C5A C3 #7 C5B C4 #8 C5B C5 #9 C5A C6 #10 CR C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCS H5 #16 HOR H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.280 O2 #3 -0.680 N1 #4 -0.730 C1 #5 0.525 C2 #6 0.055 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.010 C6 #10 0.300 C7 #11 0.280 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.370 H5 #16 0.400 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 16.47982 Bond Stretching 0.91554 Angle Bending 2.81486 Out-of-Plane Bending 0.00336 Stretch-Bend 0.28172 Bond Torsion Rotatable Bonds -3.48669 Ring Bonds 0.00012 Total Torsion -3.48657 Nonbonded vdW Repulsion 25.30491 vdW Attraction -15.19059 Net vdW 10.11432 Electrostatic 5.83660 RMS gradient = 3.16E-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 ---------------------------------------------------------------------------------------- S1 #1 C1 #5 16 3 0 1.672 1.665 0.007 0.018 4.735 O1 #2 C2 #6 59 63 0 1.377 1.360 0.017 0.121 5.787 O1 #2 C5 #9 59 63 0 1.356 1.360 -0.004 0.006 5.787 O2 #3 C7 #11 6 1 0 1.427 1.418 0.009 0.028 5.047 O2 #3 H5 #16 6 21 0 0.974 0.972 0.002 0.003 7.794 N1 #4 C1 #5 10 3 0 1.381 1.369 0.012 0.055 5.829 N1 #4 C6 #10 10 1 0 1.461 1.436 0.025 0.205 4.664 N1 #4 H4 #15 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #5 C2 #6 3 63 1 1.451 1.423 0.028 0.292 5.468 C2 #6 C3 #7 63 64 0 1.386 1.377 0.009 0.043 7.118 C3 #7 C4 #8 64 64 0 1.416 1.418 -0.002 0.001 4.313 C3 #7 H1 #12 64 5 0 1.082 1.080 0.002 0.002 5.506 C4 #8 C5 #9 64 63 0 1.373 1.377 -0.004 0.010 7.118 C4 #8 H2 #13 64 5 0 1.081 1.080 0.001 0.000 5.506 C5 #9 H3 #14 63 5 0 1.081 1.080 0.001 0.001 5.531 C6 #10 C7 #11 1 1 0 1.529 1.508 0.021 0.125 4.258 C6 #10 H6 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H7 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 H8 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 H9 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.9155 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #2 C5 63 59 63 0 107.686 106.313 1.373 0.052 1.273 C7 O2 #3 H5 1 6 21 0 105.940 106.503 -0.563 0.006 0.793 C1 N1 #4 C6 3 10 1 0 127.772 119.600 8.172 1.133 0.821 C1 N1 #4 H4 3 10 28 0 115.413 120.277 -4.864 0.308 0.575 C6 N1 #4 H4 1 10 28 0 116.789 120.066 -3.277 0.133 0.552 S1 C1 #5 N1 16 3 10 0 125.430 123.150 2.280 0.113 1.005 S1 C1 #5 C2 16 3 63 1 120.061 117.454 2.607 0.147 1.006 N1 C1 #5 C2 10 3 63 1 114.508 114.623 -0.115 0.000 1.075 O1 C2 #6 C1 59 63 3 1 117.398 117.219 0.179 0.001 1.158 O1 C2 #6 C3 59 63 64 0 108.475 110.108 -1.633 0.061 1.035 C1 C2 #6 C3 3 63 64 1 134.127 130.065 4.062 0.269 0.766 C2 C3 #7 C4 63 64 64 0 107.220 108.239 -1.019 0.020 0.866 C2 C3 #7 H1 63 64 5 0 126.060 126.170 -0.110 0.000 0.501 C4 C3 #7 H1 64 64 5 0 126.720 127.405 -0.685 0.006 0.546 C3 C4 #8 C5 64 64 63 0 106.099 108.239 -2.140 0.088 0.866 C3 C4 #8 H2 64 64 5 0 127.604 127.405 0.199 0.000 0.546 C5 C4 #8 H2 63 64 5 0 126.297 126.170 0.127 0.000 0.501 O1 C5 #9 C4 59 63 64 0 110.520 110.108 0.412 0.004 1.035 O1 C5 #9 H3 59 63 5 0 115.699 114.076 1.623 0.045 0.784 C4 C5 #9 H3 64 63 5 0 133.781 131.721 2.060 0.053 0.577 N1 C6 #10 C7 10 1 1 0 112.036 109.960 2.076 0.098 1.050 N1 C6 #10 H6 10 1 5 0 109.947 107.646 2.301 0.085 0.740 N1 C6 #10 H7 10 1 5 0 105.838 107.646 -1.808 0.054 0.740 C7 C6 #10 H6 1 1 5 0 110.771 110.549 0.222 0.001 0.636 C7 C6 #10 H7 1 1 5 0 109.686 110.549 -0.863 0.010 0.636 H6 C6 #10 H7 5 1 5 0 108.385 108.836 -0.451 0.002 0.516 O2 C7 #11 C6 6 1 1 0 110.072 108.133 1.939 0.081 0.992 O2 C7 #11 H8 6 1 5 0 108.146 108.577 -0.431 0.003 0.781 O2 C7 #11 H9 6 1 5 0 107.984 108.577 -0.593 0.006 0.781 C6 C7 #11 H8 1 1 5 0 112.044 110.549 1.495 0.031 0.636 C6 C7 #11 H9 1 1 5 0 110.172 110.549 -0.377 0.002 0.636 H8 C7 #11 H9 5 1 5 0 108.305 108.836 -0.531 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 2.8149 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #2 C5 63 59 63 0 107.686 1.373 0.017 0.030 0.497 C5 O1 #2 C2 63 59 63 0 107.686 1.373 -0.004 -0.006 0.497 C7 O2 #3 H5 1 6 21 0 105.940 -0.563 0.009 -0.003 0.256 H5 O2 #3 C7 21 6 1 0 105.940 -0.563 0.002 0.000 0.143 C1 N1 #4 C6 3 10 1 0 127.772 8.172 0.012 0.081 0.340 C6 N1 #4 C1 1 10 3 0 127.772 8.172 0.025 -0.011 -0.021 C1 N1 #4 H4 3 10 28 0 115.413 -4.864 0.012 -0.019 0.137 H4 N1 #4 C1 28 10 3 0 115.413 -4.864 0.002 -0.002 0.066 C6 N1 #4 H4 1 10 28 0 116.789 -3.277 0.025 -0.032 0.155 H4 N1 #4 C6 28 10 1 0 116.789 -3.277 0.002 0.001 -0.051 S1 C1 #5 N1 16 3 10 0 125.430 2.280 0.007 0.021 0.500 N1 C1 #5 S1 10 3 16 0 125.430 2.280 0.012 0.020 0.300 S1 C1 #5 C2 16 3 63 2 120.061 2.607 0.007 0.024 0.500 C2 C1 #5 S1 63 3 16 2 120.061 2.607 0.028 0.055 0.300 N1 C1 #5 C2 10 3 63 2 114.508 -0.115 0.012 -0.001 0.300 C2 C1 #5 N1 63 3 10 2 114.508 -0.115 0.028 -0.002 0.300 O1 C2 #6 C1 59 63 3 1 117.398 0.179 0.017 0.002 0.300 C1 C2 #6 O1 3 63 59 1 117.398 0.179 0.028 0.004 0.300 O1 C2 #6 C3 59 63 64 0 108.475 -1.633 0.017 -0.061 0.852 C3 C2 #6 O1 64 63 59 0 108.475 -1.633 0.009 -0.013 0.332 C1 C2 #6 C3 3 63 64 1 134.127 4.062 0.028 0.086 0.300 C3 C2 #6 C1 64 63 3 1 134.127 4.062 0.009 0.028 0.300 C2 C3 #7 C4 63 64 64 0 107.220 -1.019 0.009 -0.005 0.206 C4 C3 #7 C2 64 64 63 0 107.220 -1.019 -0.002 0.000 0.030 C2 C3 #7 H1 63 64 5 0 126.060 -0.110 0.009 -0.001 0.345 H1 C3 #7 C2 5 64 63 0 126.060 -0.110 0.002 0.000 0.086 C4 C3 #7 H1 64 64 5 0 126.720 -0.685 -0.002 0.001 0.369 H1 C3 #7 C4 5 64 64 0 126.720 -0.685 0.002 0.000 0.085 C3 C4 #8 C5 64 64 63 0 106.099 -2.140 -0.002 0.000 0.030 C5 C4 #8 C3 63 64 64 0 106.099 -2.140 -0.004 0.005 0.206 C3 C4 #8 H2 64 64 5 0 127.604 0.199 -0.002 0.000 0.369 H2 C4 #8 C3 5 64 64 0 127.604 0.199 0.001 0.000 0.085 C5 C4 #8 H2 63 64 5 0 126.297 0.127 -0.004 0.000 0.345 H2 C4 #8 C5 5 64 63 0 126.297 0.127 0.001 0.000 0.086 O1 C5 #9 C4 59 63 64 0 110.520 0.412 -0.004 -0.003 0.852 C4 C5 #9 O1 64 63 59 0 110.520 0.412 -0.004 -0.002 0.332 O1 C5 #9 H3 59 63 5 0 115.699 1.623 -0.004 -0.009 0.588 H3 C5 #9 O1 5 63 59 0 115.699 1.623 0.001 0.000 0.067 C4 C5 #9 H3 64 63 5 0 133.781 2.060 -0.004 -0.008 0.370 H3 C5 #9 C4 5 63 64 0 133.781 2.060 0.001 0.000 0.055 N1 C6 #10 C7 10 1 1 0 112.036 2.076 0.025 0.045 0.338 C7 C6 #10 N1 1 1 10 0 112.036 2.076 0.021 0.020 0.187 N1 C6 #10 H6 10 1 5 0 109.947 2.301 0.025 0.038 0.261 H6 C6 #10 N1 5 1 10 0 109.947 2.301 0.001 0.000 0.043 N1 C6 #10 H7 10 1 5 0 105.838 -1.808 0.025 -0.030 0.261 H7 C6 #10 N1 5 1 10 0 105.838 -1.808 0.002 0.000 0.043 C7 C6 #10 H6 1 1 5 0 110.771 0.222 0.021 0.003 0.227 H6 C6 #10 C7 5 1 1 0 110.771 0.222 0.001 0.000 0.070 C7 C6 #10 H7 1 1 5 0 109.686 -0.863 0.021 -0.010 0.227 H7 C6 #10 C7 5 1 1 0 109.686 -0.863 0.002 0.000 0.070 H6 C6 #10 H7 5 1 5 0 108.385 -0.451 0.001 0.000 0.115 H7 C6 #10 H6 5 1 5 0 108.385 -0.451 0.002 0.000 0.115 O2 C7 #11 C6 6 1 1 0 110.072 1.939 0.009 0.018 0.417 C6 C7 #11 O2 1 1 6 0 110.072 1.939 0.021 0.017 0.173 O2 C7 #11 H8 6 1 5 0 108.146 -0.431 0.009 -0.004 0.436 H8 C7 #11 O2 5 1 6 0 108.146 -0.431 0.001 0.000 0.013 O2 C7 #11 H9 6 1 5 0 107.984 -0.593 0.009 -0.006 0.436 H9 C7 #11 O2 5 1 6 0 107.984 -0.593 0.001 0.000 0.013 C6 C7 #11 H8 1 1 5 0 112.044 1.495 0.021 0.018 0.227 H8 C7 #11 C6 5 1 1 0 112.044 1.495 0.001 0.000 0.070 C6 C7 #11 H9 1 1 5 0 110.172 -0.377 0.021 -0.004 0.227 H9 C7 #11 C6 5 1 1 0 110.172 -0.377 0.001 0.000 0.070 H8 C7 #11 H9 5 1 5 0 108.305 -0.531 0.001 0.000 0.115 H9 C7 #11 H8 5 1 5 0 108.305 -0.531 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2817 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C6 H4 #15 3 10 1 28 1.744 0.001 0.015 C1 N1 H4 C6 #10 3 10 28 1 -1.527 0.001 0.015 C6 N1 H4 C1 #5 1 10 28 3 1.545 0.001 0.015 S1 C1 N1 C2 #6 16 3 10 63 -0.312 0.000 0.130 S1 C1 C2 N1 #4 16 3 63 10 0.294 0.000 0.130 N1 C1 C2 S1 #1 10 3 63 16 -0.280 0.000 0.130 O1 C2 C1 C3 #7 59 63 3 64 0.123 0.000 0.050 O1 C2 C3 C1 #5 59 63 64 3 -0.115 0.000 0.050 C1 C2 C3 O1 #2 3 63 64 59 0.152 0.000 0.050 C2 C3 C4 H1 #12 63 64 64 5 0.000 0.000 0.006 C2 C3 H1 C4 #8 63 64 5 64 0.000 0.000 0.006 C4 C3 H1 C2 #6 64 64 5 63 0.000 0.000 0.006 C3 C4 C5 H2 #13 64 64 63 5 0.000 0.000 0.006 C3 C4 H2 C5 #9 64 64 5 63 0.000 0.000 0.006 C5 C4 H2 C3 #7 63 64 5 64 0.000 0.000 0.006 O1 C5 C4 H3 #14 59 63 64 5 0.000 0.000 0.033 O1 C5 H3 C4 #8 59 63 5 64 0.000 0.000 0.033 C4 C5 H3 O1 #2 64 63 5 59 0.000 0.000 0.033 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0034 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #4 C6 16 3 10 1 0 -0.518 0.000 0.000 6.000 0.000 S1 C1 #5 N1 #4 H4 16 3 10 28 0 -178.587 0.004 0.000 6.000 0.000 S1 C1 #5 C2 #6 O1 16 3 63 59 1 -178.455 0.002 0.000 2.500 0.000 S1 C1 #5 C2 #6 C3 16 3 63 64 1 1.374 0.001 0.000 2.500 0.000 O1 C2 #6 C1 #5 N1 59 63 3 10 1 1.222 0.001 0.000 2.500 0.000 O1 C2 #6 C3 #7 C4 59 63 64 64 0 -0.057 0.000 0.000 7.000 0.000 O1 C2 #6 C3 #7 H1 59 63 64 5 0 179.985 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 C3 59 63 64 64 0 0.023 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 H2 59 63 64 5 0 179.997 0.000 0.000 7.000 0.000 O2 C7 #11 C6 #10 N1 6 1 1 10 0 58.619 0.000 0.000 0.000 0.300 O2 C7 #11 C6 #10 H6 6 1 1 5 0 -178.210 0.001 -0.654 1.072 0.279 O2 C7 #11 C6 #10 H7 6 1 1 5 0 -58.608 0.284 -0.654 1.072 0.279 N1 C1 #5 C2 #6 C3 10 3 63 64 1 -178.949 0.001 0.000 2.500 0.000 N1 C6 #10 C7 #11 H8 10 1 1 5 0 -61.758 0.001 0.000 0.000 0.418 N1 C6 #10 C7 #11 H9 10 1 1 5 0 177.594 0.002 0.000 0.000 0.418 C1 N1 #4 C6 #10 C7 3 10 1 1 0 85.323 0.406 -0.884 0.578 0.818 C1 N1 #4 C6 #10 H6 3 10 1 5 0 -38.312 -1.518 -2.334 1.517 -0.065 C1 N1 #4 C6 #10 H7 3 10 1 5 0 -155.167 0.136 -2.334 1.517 -0.065 C1 C2 #6 O1 #2 C5 3 63 59 63 0 179.941 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 3 63 64 64 0 -179.896 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 63 64 5 0 0.146 0.000 0.000 7.000 0.000 C2 O1 #2 C5 #9 C4 63 59 63 64 0 -0.059 0.000 0.000 7.000 0.000 C2 O1 #2 C5 #9 H3 63 59 63 5 0 179.942 0.000 0.000 7.000 0.000 C2 C1 #5 N1 #4 C6 63 3 10 1 2 179.825 0.000 0.000 6.000 0.000 C2 C1 #5 N1 #4 H4 63 3 10 28 2 1.756 0.006 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 63 64 64 63 0 0.021 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 63 64 64 5 0 -179.952 0.000 0.000 7.000 0.000 C3 C2 #6 O1 #2 C5 64 63 59 63 0 0.071 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H3 64 64 63 5 0 -179.978 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 63 64 64 5 0 179.978 0.000 0.000 7.000 0.000 C6 C7 #11 O2 #3 H5 1 1 6 21 0 -62.031 0.211 0.000 0.270 0.237 C7 C6 #10 N1 #4 H4 1 1 10 28 0 -96.631 0.180 0.750 -0.404 0.369 H1 C3 #7 C4 #8 H2 5 64 64 5 0 0.005 0.000 0.000 7.000 0.000 H2 C4 #8 C5 #9 H3 5 64 63 5 0 -0.004 0.000 0.000 7.000 0.000 H4 N1 #4 C6 #10 H6 28 10 1 5 0 139.734 -0.077 -0.982 -0.207 0.166 H4 N1 #4 C6 #10 H7 28 10 1 5 0 22.879 -0.861 -0.982 -0.207 0.166 H5 O2 #3 C7 #11 H8 21 6 1 5 0 60.670 0.234 0.596 -0.276 0.346 H5 O2 #3 C7 #11 H9 21 6 1 5 0 177.663 0.001 0.596 -0.276 0.346 H6 C6 #10 C7 #11 H8 5 1 1 5 0 61.413 -0.858 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H9 5 1 1 5 0 -59.235 -0.809 0.284 -1.386 0.314 H7 C6 #10 C7 #11 H8 5 1 1 5 0 -178.985 0.000 0.284 -1.386 0.314 H7 C6 #10 C7 #11 H9 5 1 1 5 0 60.367 -0.835 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.4866 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.464 10.114 25.305 -15.191 5.837 -3.487 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.959 -0.070 0.245 -0.315 6.611 4.258 0.098 O2 #3 S1 #1 4.690 -0.080 0.030 -0.111 18.103 4.273 0.102 N1 #4 O1 #2 2.658 1.951 3.172 -1.222 18.802 3.717 0.070 N1 #4 O2 #3 2.886 0.754 1.521 -0.767 42.117 3.742 0.071 C1 #5 O2 #3 3.873 -0.066 0.052 -0.118 -30.218 3.799 0.067 C3 #7 S1 #1 3.285 2.498 4.342 -1.844 4.256 4.459 0.128 C3 #7 N1 #4 3.742 -0.043 0.186 -0.229 7.193 4.055 0.068 C4 #8 S1 #1 4.647 -0.120 0.075 -0.195 4.030 4.459 0.128 C4 #8 N1 #4 4.546 -0.049 0.015 -0.064 7.912 4.055 0.068 C4 #8 C1 #5 3.696 -0.021 0.240 -0.261 -5.236 4.095 0.067 C5 #9 S1 #1 4.909 -0.099 0.037 -0.136 0.254 4.459 0.128 C5 #9 N1 #4 4.003 -0.068 0.080 -0.148 0.598 4.055 0.068 C5 #9 C1 #5 3.563 0.041 0.373 -0.331 -0.362 4.095 0.067 C6 #10 S1 #1 3.252 2.051 3.656 -1.605 -8.602 4.372 0.118 C6 #10 O1 #2 4.097 -0.053 0.021 -0.074 -6.729 3.747 0.067 C6 #10 C2 #6 3.796 -0.049 0.163 -0.211 1.069 4.075 0.067 C7 #11 S1 #1 3.788 0.092 0.693 -0.601 -9.207 4.372 0.118 C7 #11 C1 #5 3.353 0.119 0.520 -0.400 10.758 3.961 0.068 C7 #11 C2 #6 4.566 -0.048 0.015 -0.063 1.108 4.075 0.067 H1 #12 S1 #1 3.131 0.564 1.042 -0.478 -5.951 4.159 0.038 H1 #12 O1 #2 3.287 -0.036 0.035 -0.071 -3.134 3.280 0.036 H1 #12 C1 #5 3.038 0.067 0.242 -0.176 6.351 3.633 0.027 H1 #12 C5 #9 3.279 0.021 0.148 -0.127 -0.112 3.793 0.025 H2 #13 O1 #2 3.283 -0.036 0.036 -0.072 -3.139 3.280 0.036 H2 #13 C2 #6 3.307 0.014 0.134 -0.120 0.612 3.793 0.025 H2 #13 H1 #12 2.723 -0.012 0.064 -0.076 2.021 2.970 0.022 H3 #14 C2 #6 3.204 0.046 0.193 -0.147 0.632 3.793 0.025 H3 #14 C3 #7 3.302 0.015 0.136 -0.121 -1.672 3.793 0.025 H3 #14 H2 #13 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022 H4 #15 O1 #2 2.162 0.002 0.087 -0.084 -15.553 2.443 0.019 H4 #15 C2 #6 2.452 0.800 1.320 -0.521 2.025 3.403 0.031 H4 #15 C5 #9 3.499 -0.030 0.022 -0.052 -0.346 3.403 0.031 H4 #15 C7 #11 3.057 -0.025 0.079 -0.104 8.304 3.276 0.033 H5 #16 N1 #4 2.495 -0.016 0.029 -0.045 -38.100 2.602 0.017 H5 #16 C1 #5 3.326 -0.033 0.029 -0.062 20.656 3.299 0.033 H5 #16 C6 #10 2.569 0.272 0.591 -0.320 11.414 3.276 0.033 H5 #16 H4 #15 2.523 -0.021 0.034 -0.054 19.102 2.614 0.022 H6 #17 S1 #1 2.967 1.089 1.763 -0.674 0.000 4.159 0.038 H6 #17 O2 #3 3.372 -0.035 0.029 -0.064 0.000 3.325 0.035 H6 #17 C1 #5 2.770 0.343 0.662 -0.319 0.000 3.633 0.027 H6 #17 H4 #15 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 H7 #18 S1 #1 4.246 -0.037 0.029 -0.066 0.000 4.159 0.038 H7 #18 O2 #3 2.668 0.199 0.493 -0.295 0.000 3.325 0.035 H7 #18 C1 #5 3.344 -0.017 0.078 -0.094 0.000 3.633 0.027 H7 #18 H4 #15 2.257 0.104 0.272 -0.168 0.000 2.792 0.021 H7 #18 H5 #16 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021 H8 #19 S1 #1 3.269 0.302 0.665 -0.362 0.000 4.159 0.038 H8 #19 N1 #4 2.784 0.259 0.554 -0.294 0.000 3.563 0.030 H8 #19 C1 #5 3.211 0.004 0.127 -0.123 0.000 3.633 0.027 H8 #19 H5 #16 2.269 0.095 0.258 -0.163 0.000 2.792 0.021 H8 #19 H6 #17 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H8 #19 H7 #18 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #20 S1 #1 4.575 -0.030 0.011 -0.041 0.000 4.159 0.038 H9 #20 N1 #4 3.419 -0.028 0.050 -0.078 0.000 3.563 0.030 H9 #20 H5 #16 2.835 -0.021 0.017 -0.038 0.000 2.792 0.021 H9 #20 H6 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H9 #20 H7 #18 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FELYUQ : N-(4-ACETYLPHENYL)ACETOHYDROXAMIC ACID (AT 138 DEG.K, THERA 9909908411 MOL halgren O E = 68.6068 G = 4.80E-07 MMFF94S New Structure Name/Conformational Index: FELYUQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 7 C8 #9 1 N1 #10 10 O2 #11 6 C9 #12 3 O3 #13 7 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 21 H9 #23 5 H10 #24 5 H11 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=OR O1 #8 O=CR C8 #9 CR N1 #10 NC=O O2 #11 -O- C9 #12 C=ON O3 #13 O=CN C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HO H9 #23 HC H10 #24 HC H11 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.117 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.086 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.423 O1 #8 -0.570 C8 #9 0.061 N1 #10 -0.141 O2 #11 -0.435 C9 #12 0.569 O3 #13 -0.570 C10 #14 0.061 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.400 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 C8 #9 0.000 N1 #10 0.000 O2 #11 0.000 C9 #12 0.000 O3 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.60682 Bond Stretching 2.83552 Angle Bending 7.20623 Out-of-Plane Bending 0.01716 Stretch-Bend 1.11410 Bond Torsion Rotatable Bonds 1.12745 Ring Bonds 0.01350 Total Torsion 1.14095 Nonbonded vdW Repulsion 56.92110 vdW Attraction -26.89603 Net vdW 30.02507 Electrostatic 26.26780 RMS gradient = 3.49E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.401 1.374 0.027 0.276 5.573 C1 #1 C6 #6 37 37 0 1.405 1.374 0.031 0.357 5.573 C1 #1 N1 #10 37 10 0 1.422 1.395 0.027 0.278 5.482 C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.339 5.573 C2 #2 H1 #15 37 5 0 1.087 1.084 0.003 0.002 5.306 C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.186 5.573 C3 #3 H2 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.212 5.573 C4 #4 C7 #7 37 3 1 1.493 1.457 0.036 0.387 4.488 C5 #5 C6 #6 37 37 0 1.401 1.374 0.027 0.274 5.573 C5 #5 H3 #17 37 5 0 1.089 1.084 0.005 0.010 5.306 C6 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 O1 #8 3 7 0 1.229 1.222 0.007 0.051 12.950 C7 #7 C8 #9 3 1 0 1.506 1.492 0.014 0.060 4.190 C8 #9 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #9 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #9 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #10 O2 #11 10 6 0 1.416 1.410 0.006 0.017 5.982 N1 #10 C9 #12 10 3 0 1.390 1.369 0.021 0.175 5.829 O2 #11 H8 #22 6 21 0 0.975 0.972 0.003 0.006 7.794 C9 #12 O3 #13 3 7 0 1.231 1.222 0.009 0.077 12.950 C9 #12 C10 #14 3 1 0 1.512 1.492 0.020 0.119 4.190 C10 #14 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.8355 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.498 119.977 -2.479 0.092 0.669 C2 C1 #1 N1 37 37 10 0 122.559 117.918 4.641 0.468 1.025 C6 C1 #1 N1 37 37 10 0 119.943 117.918 2.025 0.091 1.025 C1 C2 #2 C3 37 37 37 0 121.443 119.977 1.466 0.031 0.669 C1 C2 #2 H1 37 37 5 0 121.564 120.571 0.993 0.012 0.563 C3 C2 #2 H1 37 37 5 0 116.993 120.571 -3.578 0.162 0.563 C2 C3 #3 C4 37 37 37 0 120.369 119.977 0.392 0.002 0.669 C2 C3 #3 H2 37 37 5 0 117.914 120.571 -2.657 0.089 0.563 C4 C3 #3 H2 37 37 5 0 121.717 120.571 1.146 0.016 0.563 C3 C4 #4 C5 37 37 37 0 118.861 119.977 -1.116 0.018 0.669 C3 C4 #4 C7 37 37 3 1 122.489 114.475 8.014 1.061 0.798 C5 C4 #4 C7 37 37 3 1 118.649 114.475 4.174 0.296 0.798 C4 C5 #5 C6 37 37 37 0 120.496 119.977 0.519 0.004 0.669 C4 C5 #5 H3 37 37 5 0 120.279 120.571 -0.292 0.001 0.563 C6 C5 #5 H3 37 37 5 0 119.224 120.571 -1.347 0.023 0.563 C1 C6 #6 C5 37 37 37 0 121.333 119.977 1.356 0.027 0.669 C1 C6 #6 H4 37 37 5 0 121.043 120.571 0.472 0.003 0.563 C5 C6 #6 H4 37 37 5 0 117.616 120.571 -2.955 0.110 0.563 C4 C7 #7 O1 37 3 7 1 119.813 119.968 -0.155 0.000 0.734 C4 C7 #7 C8 37 3 1 1 118.995 115.191 3.804 0.325 1.051 O1 C7 #7 C8 7 3 1 0 121.191 124.410 -3.219 0.218 0.938 C7 C8 #9 H5 3 1 5 0 110.359 108.385 1.974 0.055 0.650 C7 C8 #9 H6 3 1 5 0 109.149 108.385 0.764 0.008 0.650 C7 C8 #9 H7 3 1 5 0 110.216 108.385 1.831 0.047 0.650 H5 C8 #9 H6 5 1 5 0 107.892 108.836 -0.944 0.010 0.516 H5 C8 #9 H7 5 1 5 0 110.966 108.836 2.130 0.051 0.516 H6 C8 #9 H7 5 1 5 0 108.185 108.836 -0.651 0.005 0.516 C1 N1 #10 O2 37 10 6 0 115.269 111.476 3.793 0.428 1.393 C1 N1 #10 C9 37 10 3 0 128.203 118.596 9.607 1.931 1.023 O2 N1 #10 C9 6 10 3 0 116.381 110.133 6.248 0.786 0.960 N1 O2 #11 H8 10 6 21 0 100.885 99.688 1.197 0.029 0.923 N1 C9 #12 O3 10 3 7 0 126.013 127.152 -1.139 0.026 0.907 N1 C9 #12 C10 10 3 1 0 114.744 112.735 2.009 0.086 0.984 O3 C9 #12 C10 7 3 1 0 119.241 124.410 -5.169 0.569 0.938 C9 C10 #14 H9 3 1 5 0 110.129 108.385 1.744 0.043 0.650 C9 C10 #14 H10 3 1 5 0 110.168 108.385 1.783 0.045 0.650 C9 C10 #14 H11 3 1 5 0 109.550 108.385 1.165 0.019 0.650 H9 C10 #14 H10 5 1 5 0 110.087 108.836 1.251 0.018 0.516 H9 C10 #14 H11 5 1 5 0 108.466 108.836 -0.370 0.002 0.516 H10 C10 #14 H11 5 1 5 0 108.398 108.836 -0.438 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 7.2062 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.498 -2.479 0.027 0.069 -0.411 C6 C1 #1 C2 37 37 37 0 117.498 -2.479 0.031 0.079 -0.411 C2 C1 #1 N1 37 37 10 0 122.559 4.641 0.027 0.094 0.300 N1 C1 #1 C2 10 37 37 0 122.559 4.641 0.027 0.095 0.300 C6 C1 #1 N1 37 37 10 0 119.943 2.025 0.031 0.047 0.300 N1 C1 #1 C6 10 37 37 0 119.943 2.025 0.027 0.042 0.300 C1 C2 #2 C3 37 37 37 0 121.443 1.466 0.027 -0.041 -0.411 C3 C2 #2 C1 37 37 37 0 121.443 1.466 0.030 -0.045 -0.411 C1 C2 #2 H1 37 37 5 0 121.564 0.993 0.027 0.017 0.250 H1 C2 #2 C1 5 37 37 0 121.564 0.993 0.003 0.002 0.279 C3 C2 #2 H1 37 37 5 0 116.993 -3.578 0.030 -0.067 0.250 H1 C2 #2 C3 5 37 37 0 116.993 -3.578 0.003 -0.006 0.279 C2 C3 #3 C4 37 37 37 0 120.369 0.392 0.030 -0.012 -0.411 C4 C3 #3 C2 37 37 37 0 120.369 0.392 0.022 -0.009 -0.411 C2 C3 #3 H2 37 37 5 0 117.914 -2.657 0.030 -0.050 0.250 H2 C3 #3 C2 5 37 37 0 117.914 -2.657 0.002 -0.004 0.279 C4 C3 #3 H2 37 37 5 0 121.717 1.146 0.022 0.016 0.250 H2 C3 #3 C4 5 37 37 0 121.717 1.146 0.002 0.002 0.279 C3 C4 #4 C5 37 37 37 0 118.861 -1.116 0.022 0.025 -0.411 C5 C4 #4 C3 37 37 37 0 118.861 -1.116 0.024 0.027 -0.411 C3 C4 #4 C7 37 37 3 1 122.489 8.014 0.022 0.096 0.217 C7 C4 #4 C3 3 37 37 1 122.489 8.014 0.036 0.129 0.179 C5 C4 #4 C7 37 37 3 1 118.649 4.174 0.024 0.054 0.217 C7 C4 #4 C5 3 37 37 1 118.649 4.174 0.036 0.067 0.179 C4 C5 #5 C6 37 37 37 0 120.496 0.519 0.024 -0.013 -0.411 C6 C5 #5 C4 37 37 37 0 120.496 0.519 0.027 -0.014 -0.411 C4 C5 #5 H3 37 37 5 0 120.279 -0.292 0.024 -0.004 0.250 H3 C5 #5 C4 5 37 37 0 120.279 -0.292 0.005 -0.001 0.279 C6 C5 #5 H3 37 37 5 0 119.224 -1.347 0.027 -0.023 0.250 H3 C5 #5 C6 5 37 37 0 119.224 -1.347 0.005 -0.005 0.279 C1 C6 #6 C5 37 37 37 0 121.333 1.356 0.031 -0.043 -0.411 C5 C6 #6 C1 37 37 37 0 121.333 1.356 0.027 -0.038 -0.411 C1 C6 #6 H4 37 37 5 0 121.043 0.472 0.031 0.009 0.250 H4 C6 #6 C1 5 37 37 0 121.043 0.472 0.004 0.001 0.279 C5 C6 #6 H4 37 37 5 0 117.616 -2.955 0.027 -0.050 0.250 H4 C6 #6 C5 5 37 37 0 117.616 -2.955 0.004 -0.007 0.279 C4 C7 #7 O1 37 3 7 2 119.813 -0.155 0.036 0.000 0.007 O1 C7 #7 C4 7 3 37 2 119.813 -0.155 0.007 -0.002 0.707 C4 C7 #7 C8 37 3 1 2 118.995 3.804 0.036 0.071 0.207 C8 C7 #7 C4 1 3 37 2 118.995 3.804 0.014 0.030 0.217 O1 C7 #7 C8 7 3 1 0 121.191 -3.219 0.007 -0.052 0.856 C8 C7 #7 O1 1 3 7 0 121.191 -3.219 0.014 -0.018 0.154 C7 C8 #9 H5 3 1 5 0 110.359 1.974 0.014 0.011 0.157 H5 C8 #9 C7 5 1 3 0 110.359 1.974 0.000 0.000 0.115 C7 C8 #9 H6 3 1 5 0 109.149 0.764 0.014 0.004 0.157 H6 C8 #9 C7 5 1 3 0 109.149 0.764 0.002 0.000 0.115 C7 C8 #9 H7 3 1 5 0 110.216 1.831 0.014 0.010 0.157 H7 C8 #9 C7 5 1 3 0 110.216 1.831 0.000 0.000 0.115 H5 C8 #9 H6 5 1 5 0 107.892 -0.944 0.000 0.000 0.115 H6 C8 #9 H5 5 1 5 0 107.892 -0.944 0.002 0.000 0.115 H5 C8 #9 H7 5 1 5 0 110.966 2.130 0.000 0.000 0.115 H7 C8 #9 H5 5 1 5 0 110.966 2.130 0.000 0.000 0.115 H6 C8 #9 H7 5 1 5 0 108.185 -0.651 0.002 0.000 0.115 H7 C8 #9 H6 5 1 5 0 108.185 -0.651 0.000 0.000 0.115 C1 N1 #10 O2 37 10 6 0 115.269 3.793 0.027 0.078 0.300 O2 N1 #10 C1 6 10 37 0 115.269 3.793 0.006 0.018 0.300 C1 N1 #10 C9 37 10 3 0 128.203 9.607 0.027 0.198 0.300 C9 N1 #10 C1 3 10 37 0 128.203 9.607 0.021 0.151 0.300 O2 N1 #10 C9 6 10 3 0 116.381 6.248 0.006 0.051 0.513 C9 N1 #10 O2 3 10 6 0 116.381 6.248 0.021 0.163 0.497 N1 O2 #11 H8 10 6 21 0 100.885 1.197 0.006 0.008 0.419 H8 O2 #11 N1 21 6 10 0 100.885 1.197 0.003 0.002 0.158 N1 C9 #12 O3 10 3 7 0 126.013 -1.139 0.021 -0.021 0.353 O3 C9 #12 N1 7 3 10 0 126.013 -1.139 0.009 -0.020 0.771 N1 C9 #12 C10 10 3 1 0 114.744 2.009 0.021 0.077 0.732 C10 C9 #12 N1 1 3 10 0 114.744 2.009 0.020 0.023 0.223 O3 C9 #12 C10 7 3 1 0 119.241 -5.169 0.009 -0.102 0.856 C10 C9 #12 O3 1 3 7 0 119.241 -5.169 0.020 -0.041 0.154 C9 C10 #14 H9 3 1 5 0 110.129 1.744 0.020 0.014 0.157 H9 C10 #14 C9 5 1 3 0 110.129 1.744 0.001 0.000 0.115 C9 C10 #14 H10 3 1 5 0 110.168 1.783 0.020 0.014 0.157 H10 C10 #14 C9 5 1 3 0 110.168 1.783 0.000 0.000 0.115 C9 C10 #14 H11 3 1 5 0 109.550 1.165 0.020 0.009 0.157 H11 C10 #14 C9 5 1 3 0 109.550 1.165 0.001 0.000 0.115 H9 C10 #14 H10 5 1 5 0 110.087 1.251 0.001 0.000 0.115 H10 C10 #14 H9 5 1 5 0 110.087 1.251 0.000 0.000 0.115 H9 C10 #14 H11 5 1 5 0 108.466 -0.370 0.001 0.000 0.115 H11 C10 #14 H9 5 1 5 0 108.466 -0.370 0.001 0.000 0.115 H10 C10 #14 H11 5 1 5 0 108.398 -0.438 0.000 0.000 0.115 H11 C10 #14 H10 5 1 5 0 108.398 -0.438 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1141 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #10 37 37 37 10 0.233 0.000 0.035 C2 C1 N1 C6 #6 37 37 10 37 -0.246 0.000 0.035 C6 C1 N1 C2 #2 37 37 10 37 0.239 0.000 0.035 C1 C2 C3 H1 #15 37 37 37 5 -0.262 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 0.262 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 -0.251 0.000 0.015 C2 C3 C4 H2 #16 37 37 37 5 -0.105 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 0.103 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 -0.107 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 3 0.000 0.000 0.027 C3 C4 C7 C5 #5 37 37 3 37 0.000 0.000 0.027 C5 C4 C7 C3 #3 37 37 3 37 0.000 0.000 0.027 C4 C5 C6 H3 #17 37 37 37 5 0.326 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 -0.326 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 0.322 0.000 0.015 C1 C6 C5 H4 #18 37 37 37 5 -0.903 0.000 0.015 C1 C6 H4 C5 #5 37 37 5 37 0.901 0.000 0.015 C5 C6 H4 C1 #1 37 37 5 37 -0.871 0.000 0.015 C4 C7 O1 C8 #9 37 3 7 1 -0.171 0.000 0.138 C4 C7 C8 O1 #8 37 3 1 7 0.169 0.000 0.138 O1 C7 C8 C4 #4 7 3 1 37 -0.173 0.000 0.138 C1 N1 O2 C9 #12 37 10 6 3 -3.607 0.004 0.015 C1 N1 C9 O2 #11 37 10 3 6 4.152 0.006 0.015 O2 N1 C9 C1 #1 6 10 3 37 -3.642 0.004 0.015 N1 C9 O3 C10 #14 10 3 7 1 -0.444 0.001 0.129 N1 C9 C10 O3 #13 10 3 1 7 0.396 0.000 0.129 O3 C9 C10 N1 #10 7 3 1 10 -0.412 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0172 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 -0.034 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 179.847 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.103 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H3 37 37 37 5 0 179.729 0.000 0.000 7.000 0.000 C1 N1 #10 O2 #11 H8 37 10 6 21 0 -85.678 0.755 1.200 0.500 -1.000 C1 N1 #10 C9 #12 O3 37 10 3 7 0 4.718 0.041 0.000 6.000 0.000 C1 N1 #10 C9 #12 C10 37 10 3 1 0 -175.772 0.033 0.000 6.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.147 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H4 37 37 37 5 0 178.799 0.003 0.000 7.000 0.000 C2 C1 #1 N1 #10 O2 37 37 10 6 0 178.155 0.006 0.000 6.000 0.000 C2 C1 #1 N1 #10 C9 37 37 10 3 0 -6.438 0.075 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.015 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 3 0 179.943 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.112 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 10 0 -179.611 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.019 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 -179.641 0.000 0.000 7.000 0.000 C3 C4 #4 C7 #7 O1 37 37 3 7 1 -176.706 0.007 0.000 2.256 0.000 C3 C4 #4 C7 #7 C8 37 37 3 1 1 3.099 0.007 0.000 2.428 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 -178.878 0.003 0.000 7.000 0.000 C4 C7 #7 C8 #9 H5 37 3 1 5 2 58.435 0.000 0.000 0.000 0.056 C4 C7 #7 C8 #9 H6 37 3 1 5 2 176.842 0.000 0.000 0.000 0.056 C4 C7 #7 C8 #9 H7 37 3 1 5 2 -64.477 0.001 0.000 0.000 0.056 C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000 C5 C4 #4 C7 #7 O1 37 37 3 7 1 3.252 0.007 0.000 2.256 0.000 C5 C4 #4 C7 #7 C8 37 37 3 1 1 -176.943 0.007 0.000 2.428 0.000 C5 C6 #6 C1 #1 N1 37 37 37 10 0 179.584 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 179.805 0.000 0.000 7.000 0.000 C6 C1 #1 N1 #10 O2 37 37 10 6 0 -1.562 0.004 0.000 6.000 0.000 C6 C1 #1 N1 #10 C9 37 37 10 3 0 173.846 0.069 0.000 6.000 0.000 C6 C5 #5 C4 #4 C7 37 37 37 3 0 -179.979 0.000 0.000 7.000 0.000 C7 C4 #4 C3 #3 H2 3 37 37 5 0 0.067 0.000 0.000 7.000 0.000 C7 C4 #4 C5 #5 H3 3 37 37 5 0 0.399 0.000 0.000 7.000 0.000 O1 C7 #7 C8 #9 H5 7 3 1 5 0 -121.763 -0.554 0.659 -1.407 0.308 O1 C7 #7 C8 #9 H6 7 3 1 5 0 -3.356 0.959 0.659 -1.407 0.308 O1 C7 #7 C8 #9 H7 7 3 1 5 0 115.325 -0.658 0.659 -1.407 0.308 N1 C1 #1 C2 #2 H1 10 37 37 5 0 0.082 0.000 0.000 7.000 0.000 N1 C1 #1 C6 #6 H4 10 37 37 5 0 -1.470 0.005 0.000 7.000 0.000 N1 C9 #12 C10 #14 H9 10 3 1 5 0 -61.274 0.448 -0.687 1.244 0.136 N1 C9 #12 C10 #14 H10 10 3 1 5 0 60.348 0.426 -0.687 1.244 0.136 N1 C9 #12 C10 #14 H11 10 3 1 5 0 179.507 0.000 -0.687 1.244 0.136 O2 N1 #10 C9 #12 O3 6 10 3 7 0 -179.918 0.000 1.234 8.372 -0.539 O2 N1 #10 C9 #12 C10 6 10 3 1 0 -0.408 0.359 -1.152 8.588 1.511 C9 N1 #10 O2 #11 H8 3 10 6 21 0 98.349 -0.642 0.675 -0.185 -1.053 O3 C9 #12 C10 #14 H9 7 3 1 5 0 118.272 -0.611 0.659 -1.407 0.308 O3 C9 #12 C10 #14 H10 7 3 1 5 0 -120.106 -0.581 0.659 -1.407 0.308 O3 C9 #12 C10 #14 H11 7 3 1 5 0 -0.947 0.966 0.659 -1.407 0.308 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.141 0.000 0.000 7.000 0.000 H3 C5 #5 C6 #6 H4 5 37 37 5 0 0.748 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.1409 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.420 30.025 56.921 -26.896 26.268 1.127 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.841 3.374 5.044 -1.671 0.869 4.193 0.068 C5 #5 C2 #2 2.780 4.162 6.075 -1.913 1.980 4.193 0.068 C6 #6 C3 #3 2.782 4.135 6.040 -1.905 1.978 4.193 0.068 C7 #7 C1 #1 4.333 -0.060 0.032 -0.092 3.748 4.095 0.067 C7 #7 C2 #2 3.816 -0.049 0.163 -0.212 -4.086 4.095 0.067 C7 #7 C6 #6 3.783 -0.043 0.181 -0.224 -4.121 4.095 0.067 O1 #8 C3 #3 3.630 -0.042 0.158 -0.200 5.786 3.916 0.061 O1 #8 C5 #5 2.780 1.847 2.961 -1.115 7.526 3.916 0.061 O1 #8 C6 #6 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061 C8 #9 C2 #2 4.381 -0.057 0.026 -0.083 -0.686 4.075 0.067 C8 #9 C3 #3 2.977 1.444 2.457 -1.014 -0.753 4.075 0.067 C8 #9 C5 #5 3.852 -0.057 0.135 -0.192 -0.584 4.075 0.067 N1 #10 C3 #3 3.761 -0.047 0.175 -0.222 1.387 4.055 0.068 N1 #10 C4 #4 4.263 -0.062 0.036 -0.098 -0.939 4.055 0.068 N1 #10 C5 #5 3.739 -0.043 0.188 -0.230 1.395 4.055 0.068 O2 #11 C2 #2 3.714 -0.053 0.131 -0.183 4.323 3.936 0.063 O2 #11 C5 #5 4.129 -0.058 0.034 -0.092 5.191 3.936 0.063 O2 #11 C6 #6 2.729 2.454 3.786 -1.332 5.854 3.936 0.063 C9 #12 C2 #2 3.040 1.191 2.112 -0.921 -6.880 4.095 0.067 C9 #12 C3 #3 4.442 -0.055 0.023 -0.079 -6.310 4.095 0.067 C9 #12 C6 #6 3.770 -0.041 0.189 -0.229 -5.564 4.095 0.067 O3 #13 C1 #1 2.997 0.719 1.408 -0.688 -5.451 3.916 0.061 O3 #13 C2 #2 2.920 1.023 1.837 -0.814 9.560 3.916 0.061 O3 #13 C3 #3 4.260 -0.050 0.020 -0.070 6.587 3.916 0.061 O3 #13 C6 #6 4.384 -0.044 0.014 -0.058 6.404 3.916 0.061 O3 #13 O2 #11 3.557 -0.076 0.068 -0.144 17.139 3.526 0.076 C10 #14 C1 #1 3.824 -0.053 0.148 -0.202 0.459 4.075 0.067 C10 #14 C2 #2 4.530 -0.050 0.017 -0.066 -0.663 4.075 0.067 C10 #14 O2 #11 2.654 2.261 3.573 -1.312 -2.447 3.771 0.068 H1 #15 C4 #4 3.390 -0.003 0.099 -0.102 0.936 3.793 0.025 H1 #15 C5 #5 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H1 #15 C6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H1 #15 N1 #10 2.749 0.314 0.633 -0.320 -1.889 3.563 0.030 H1 #15 C9 #12 2.780 0.326 0.637 -0.311 10.015 3.633 0.027 H1 #15 O3 #13 2.239 1.668 2.518 -0.850 -12.405 3.280 0.036 H2 #16 C1 #1 3.411 -0.006 0.092 -0.098 1.263 3.793 0.025 H2 #16 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #16 C6 #6 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H2 #16 C7 #7 2.789 0.311 0.615 -0.304 5.563 3.633 0.027 H2 #16 C8 #9 2.639 0.583 1.002 -0.418 1.130 3.599 0.028 H2 #16 H1 #15 2.406 0.103 0.272 -0.169 2.282 2.970 0.022 H3 #17 C1 #1 3.423 -0.007 0.088 -0.096 1.259 3.793 0.025 H3 #17 C2 #2 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H3 #17 C3 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H3 #17 C7 #7 2.688 0.510 0.895 -0.386 5.769 3.633 0.027 H3 #17 O1 #8 2.469 0.537 0.993 -0.455 -11.272 3.280 0.036 H4 #18 C2 #2 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #18 C3 #3 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H4 #18 C4 #4 3.396 -0.004 0.097 -0.101 0.934 3.793 0.025 H4 #18 N1 #10 2.692 0.419 0.784 -0.365 -1.928 3.563 0.030 H4 #18 O2 #11 2.374 1.002 1.625 -0.623 -8.950 3.325 0.035 H4 #18 H3 #17 2.437 0.080 0.236 -0.156 2.253 2.970 0.022 H5 #19 C3 #3 2.940 0.242 0.499 -0.256 0.000 3.793 0.025 H5 #19 C4 #4 2.858 0.360 0.667 -0.307 0.000 3.793 0.025 H5 #19 O1 #8 3.108 -0.031 0.072 -0.103 0.000 3.280 0.036 H5 #19 H2 #16 2.439 0.079 0.234 -0.155 0.000 2.970 0.022 H6 #20 C3 #3 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #20 C4 #4 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025 H6 #20 O1 #8 2.503 0.446 0.863 -0.417 0.000 3.280 0.036 H7 #21 C3 #3 2.981 0.196 0.431 -0.235 0.000 3.793 0.025 H7 #21 C4 #4 2.899 0.297 0.577 -0.281 0.000 3.793 0.025 H7 #21 O1 #8 3.072 -0.028 0.083 -0.111 0.000 3.280 0.036 H7 #21 H2 #16 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H8 #22 C1 #1 2.694 0.222 0.507 -0.285 4.247 3.403 0.031 H8 #22 C6 #6 2.926 0.033 0.201 -0.167 -6.696 3.403 0.031 H8 #22 C9 #12 2.781 0.065 0.264 -0.199 20.023 3.299 0.033 H8 #22 C10 #14 3.009 -0.019 0.096 -0.115 2.649 3.276 0.033 H8 #22 H4 #18 2.541 -0.009 0.069 -0.078 7.691 2.792 0.021 H9 #23 N1 #10 2.739 0.329 0.656 -0.327 0.000 3.563 0.030 H9 #23 O2 #11 2.613 0.280 0.617 -0.337 0.000 3.325 0.035 H9 #23 O3 #13 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036 H9 #23 H8 #22 2.625 -0.017 0.046 -0.063 0.000 2.792 0.021 H10 #24 N1 #10 2.733 0.340 0.671 -0.331 0.000 3.563 0.030 H10 #24 O2 #11 2.595 0.314 0.667 -0.353 0.000 3.325 0.035 H10 #24 O3 #13 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036 H11 #25 N1 #10 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H11 #25 O3 #13 2.480 0.505 0.947 -0.442 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENHAH : N,5-DIMETHYL-1,2,4-OXADIAZOLE-3-CARBOXAMIDE (AT 173 DEG.K) 9909908411 MOL halgren O E = 34.0007 G = 7.81E-07 MMFF94S New Structure Name/Conformational Index: FENHAH RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 N2 #2 66 C3 #3 63 O4 #4 59 N5 #5 65 C6 #6 3 O7 #7 7 N8 #8 10 C9 #9 1 C10 #10 1 H8 #11 28 H91 #12 5 H92 #13 5 H93 #14 5 H101 #15 5 H102 #16 5 H103 #17 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B N2 #2 N5B C3 #3 C5A O4 #4 OFUR N5 #5 N5A C6 #6 C=ON O7 #7 O=CN N8 #8 NC=O C9 #9 CR C10 #10 CR H8 #11 HNCO H91 #12 HC H92 #13 HC H93 #14 HC H101 #15 HC H102 #16 HC H103 #17 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.430 N2 #2 -0.565 C3 #3 0.298 O4 #4 -0.019 N5 #5 -0.410 C6 #6 0.716 O7 #7 -0.570 N8 #8 -0.730 C9 #9 0.300 C10 #10 0.180 H8 #11 0.370 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N2 #2 0.000 C3 #3 0.000 O4 #4 0.000 N5 #5 0.000 C6 #6 0.000 O7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H8 #11 0.000 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.00068 Bond Stretching 0.98105 Angle Bending 1.38961 Out-of-Plane Bending 0.00000 Stretch-Bend 0.01166 Bond Torsion Rotatable Bonds -3.01084 Ring Bonds 0.00000 Total Torsion -3.01084 Nonbonded vdW Repulsion 12.53158 vdW Attraction -8.07942 Net vdW 4.45215 Electrostatic 30.17705 RMS gradient = 3.26E-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 N2 #2 64 66 0 1.382 1.369 0.013 0.055 4.456 C1 #1 N5 #5 64 65 0 1.349 1.335 0.014 0.118 8.258 C1 #1 C6 #6 64 3 1 1.474 1.431 0.043 0.635 5.288 N2 #2 C3 #3 66 63 0 1.311 1.313 -0.002 0.002 8.326 C3 #3 O4 #4 63 59 0 1.363 1.360 0.003 0.003 5.787 C3 #3 C10 #10 63 1 0 1.473 1.471 0.002 0.001 4.481 O4 #4 N5 #5 59 65 0 1.394 1.388 0.006 0.014 4.756 C6 #6 O7 #7 3 7 0 1.229 1.222 0.007 0.044 12.950 C6 #6 N8 #8 3 10 0 1.385 1.369 0.016 0.107 5.829 N8 #8 C9 #9 10 1 0 1.437 1.436 0.001 0.000 4.664 N8 #8 H8 #11 10 28 0 1.015 1.015 0.000 0.000 6.663 C9 #9 H91 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #9 H92 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #9 H93 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H101 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 H102 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 H103 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.9810 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 C1 #1 N5 66 64 65 0 113.726 115.369 -1.643 0.063 1.055 N2 C1 #1 C6 66 64 3 1 124.021 121.821 2.200 0.099 0.949 N5 C1 #1 C6 65 64 3 1 122.254 120.954 1.300 0.036 0.973 C1 N2 #2 C3 64 66 63 0 102.575 103.779 -1.204 0.039 1.206 N2 C3 #3 O4 66 63 59 0 113.457 115.592 -2.135 0.120 1.181 N2 C3 #3 C10 66 63 1 0 129.795 127.610 2.185 0.089 0.865 O4 C3 #3 C10 59 63 1 0 116.748 115.253 1.495 0.057 1.175 C3 O4 #4 N5 63 59 65 0 106.630 107.755 -1.125 0.049 1.750 C1 N5 #5 O4 64 65 59 0 103.613 103.452 0.161 0.001 1.788 C1 C6 #6 O7 64 3 7 1 123.450 124.133 -0.683 0.011 1.071 C1 C6 #6 N8 64 3 10 1 114.222 113.233 0.989 0.023 1.098 O7 C6 #6 N8 7 3 10 0 122.328 127.152 -4.824 0.478 0.907 C6 N8 #8 C9 3 10 1 0 121.704 119.600 2.104 0.078 0.821 C6 N8 #8 H8 3 10 28 0 117.664 120.277 -2.613 0.088 0.575 C9 N8 #8 H8 1 10 28 0 120.633 120.066 0.567 0.004 0.552 N8 C9 #9 H91 10 1 5 0 108.790 107.646 1.144 0.021 0.740 N8 C9 #9 H92 10 1 5 0 109.309 107.646 1.663 0.044 0.740 N8 C9 #9 H93 10 1 5 0 109.311 107.646 1.665 0.044 0.740 H91 C9 #9 H92 5 1 5 0 110.012 108.836 1.176 0.016 0.516 H91 C9 #9 H93 5 1 5 0 110.009 108.836 1.173 0.015 0.516 H92 C9 #9 H93 5 1 5 0 109.391 108.836 0.555 0.003 0.516 C3 C10 #10 H101 63 1 5 0 110.693 110.467 0.226 0.001 0.621 C3 C10 #10 H102 63 1 5 0 110.526 110.467 0.059 0.000 0.621 C3 C10 #10 H103 63 1 5 0 110.528 110.467 0.061 0.000 0.621 H101 C10 #10 H102 5 1 5 0 108.232 108.836 -0.604 0.004 0.516 H101 C10 #10 H103 5 1 5 0 108.229 108.836 -0.607 0.004 0.516 H102 C10 #10 H103 5 1 5 0 108.551 108.836 -0.285 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 1.3896 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 C1 #1 N5 66 64 65 0 113.726 -1.643 0.013 -0.004 0.066 N5 C1 #1 N2 65 64 66 0 113.726 -1.643 0.014 -0.024 0.406 N2 C1 #1 C6 66 64 3 1 124.021 2.200 0.013 0.022 0.300 C6 C1 #1 N2 3 64 66 1 124.021 2.200 0.043 0.071 0.300 N5 C1 #1 C6 65 64 3 1 122.254 1.300 0.014 0.014 0.300 C6 C1 #1 N5 3 64 65 1 122.254 1.300 0.043 0.042 0.300 C1 N2 #2 C3 64 66 63 0 102.575 -1.204 0.013 0.007 -0.173 C3 N2 #2 C1 63 66 64 0 102.575 -1.204 -0.002 0.001 0.213 N2 C3 #3 O4 66 63 59 0 113.457 -2.135 -0.002 0.003 0.300 O4 C3 #3 N2 59 63 66 0 113.457 -2.135 0.003 -0.011 0.775 N2 C3 #3 C10 66 63 1 0 129.795 2.185 -0.002 -0.003 0.300 C10 C3 #3 N2 1 63 66 0 129.795 2.185 0.002 0.003 0.300 O4 C3 #3 C10 59 63 1 0 116.748 1.495 0.003 0.003 0.300 C10 C3 #3 O4 1 63 59 0 116.748 1.495 0.002 0.002 0.300 C3 O4 #4 N5 63 59 65 0 106.630 -1.125 0.003 -0.005 0.723 N5 O4 #4 C3 65 59 63 0 106.630 -1.125 0.006 -0.016 0.874 C1 N5 #5 O4 64 65 59 0 103.613 0.161 0.014 0.003 0.594 O4 N5 #5 C1 59 65 64 0 103.613 0.161 0.006 0.003 1.177 C1 C6 #6 O7 64 3 7 2 123.450 -0.683 0.043 -0.022 0.300 O7 C6 #6 C1 7 3 64 2 123.450 -0.683 0.007 -0.004 0.300 C1 C6 #6 N8 64 3 10 2 114.222 0.989 0.043 0.032 0.300 N8 C6 #6 C1 10 3 64 2 114.222 0.989 0.016 0.012 0.300 O7 C6 #6 N8 7 3 10 0 122.328 -4.824 0.007 -0.064 0.771 N8 C6 #6 O7 10 3 7 0 122.328 -4.824 0.016 -0.069 0.353 C6 N8 #8 C9 3 10 1 0 121.704 2.104 0.016 0.029 0.340 C9 N8 #8 C6 1 10 3 0 121.704 2.104 0.001 0.000 -0.021 C6 N8 #8 H8 3 10 28 0 117.664 -2.613 0.016 -0.015 0.137 H8 N8 #8 C6 28 10 3 0 117.664 -2.613 0.000 0.000 0.066 C9 N8 #8 H8 1 10 28 0 120.633 0.567 0.001 0.000 0.155 H8 N8 #8 C9 28 10 1 0 120.633 0.567 0.000 0.000 -0.051 N8 C9 #9 H91 10 1 5 0 108.790 1.144 0.001 0.001 0.261 H91 C9 #9 N8 5 1 10 0 108.790 1.144 -0.001 0.000 0.043 N8 C9 #9 H92 10 1 5 0 109.309 1.663 0.001 0.001 0.261 H92 C9 #9 N8 5 1 10 0 109.309 1.663 0.000 0.000 0.043 N8 C9 #9 H93 10 1 5 0 109.311 1.665 0.001 0.001 0.261 H93 C9 #9 N8 5 1 10 0 109.311 1.665 0.000 0.000 0.043 H91 C9 #9 H92 5 1 5 0 110.012 1.176 -0.001 0.000 0.115 H92 C9 #9 H91 5 1 5 0 110.012 1.176 0.000 0.000 0.115 H91 C9 #9 H93 5 1 5 0 110.009 1.173 -0.001 0.000 0.115 H93 C9 #9 H91 5 1 5 0 110.009 1.173 0.000 0.000 0.115 H92 C9 #9 H93 5 1 5 0 109.391 0.555 0.000 0.000 0.115 H93 C9 #9 H92 5 1 5 0 109.391 0.555 0.000 0.000 0.115 C3 C10 #10 H101 63 1 5 0 110.693 0.226 0.002 0.000 0.300 H101 C10 #10 C3 5 1 63 0 110.693 0.226 0.001 0.000 0.100 C3 C10 #10 H102 63 1 5 0 110.526 0.059 0.002 0.000 0.300 H102 C10 #10 C3 5 1 63 0 110.526 0.059 0.001 0.000 0.100 C3 C10 #10 H103 63 1 5 0 110.528 0.061 0.002 0.000 0.300 H103 C10 #10 C3 5 1 63 0 110.528 0.061 0.001 0.000 0.100 H101 C10 #10 H102 5 1 5 0 108.232 -0.604 0.001 0.000 0.115 H102 C10 #10 H101 5 1 5 0 108.232 -0.604 0.001 0.000 0.115 H101 C10 #10 H103 5 1 5 0 108.229 -0.607 0.001 0.000 0.115 H103 C10 #10 H101 5 1 5 0 108.229 -0.607 0.001 0.000 0.115 H102 C10 #10 H103 5 1 5 0 108.551 -0.285 0.001 0.000 0.115 H103 C10 #10 H102 5 1 5 0 108.551 -0.285 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0117 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 N5 C6 #6 66 64 65 3 0.000 0.000 0.040 N2 C1 C6 N5 #5 66 64 3 65 0.000 0.000 0.040 N5 C1 C6 N2 #2 65 64 3 66 0.000 0.000 0.040 N2 C3 O4 C10 #10 66 63 59 1 0.000 0.000 0.050 N2 C3 C10 O4 #4 66 63 1 59 0.000 0.000 0.050 O4 C3 C10 N2 #2 59 63 1 66 0.000 0.000 0.050 C1 C6 O7 N8 #8 64 3 7 10 0.000 0.000 0.116 C1 C6 N8 O7 #7 64 3 10 7 0.000 0.000 0.116 O7 C6 N8 C1 #1 7 3 10 64 0.000 0.000 0.116 C6 N8 C9 H8 #11 3 10 1 28 0.000 0.000 0.015 C6 N8 H8 C9 #9 3 10 28 1 0.000 0.000 0.015 C9 N8 H8 C6 #6 1 10 28 3 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N2 #2 C3 #3 O4 64 66 63 59 0 0.002 0.000 0.000 7.000 0.000 C1 N2 #2 C3 #3 C10 64 66 63 1 0 180.000 0.000 0.000 7.000 0.000 C1 N5 #5 O4 #4 C3 64 65 59 63 0 0.004 0.000 0.000 7.000 0.000 C1 C6 #6 N8 #8 C9 64 3 10 1 2 180.000 0.000 0.000 6.000 0.000 C1 C6 #6 N8 #8 H8 64 3 10 28 2 -0.003 0.000 0.000 6.000 0.000 N2 C1 #1 N5 #5 O4 66 64 65 59 0 -0.004 0.000 0.000 7.000 0.000 N2 C1 #1 C6 #6 O7 66 64 3 7 1 -0.002 0.000 0.000 2.500 0.000 N2 C1 #1 C6 #6 N8 66 64 3 10 1 -179.997 0.000 0.000 2.500 0.000 N2 C3 #3 O4 #4 N5 66 63 59 65 0 -0.004 0.000 0.000 7.000 0.000 N2 C3 #3 C10 #10 H101 66 63 1 5 0 0.002 0.000 0.000 0.000 0.000 N2 C3 #3 C10 #10 H102 66 63 1 5 0 -119.902 0.000 0.000 0.000 0.000 N2 C3 #3 C10 #10 H103 66 63 1 5 0 119.903 0.000 0.000 0.000 0.000 C3 N2 #2 C1 #1 N5 63 66 64 65 0 0.001 0.000 0.000 7.000 0.000 C3 N2 #2 C1 #1 C6 63 66 64 3 0 180.000 0.000 0.000 7.000 0.000 O4 C3 #3 C10 #10 H101 59 63 1 5 0 180.000 0.000 0.000 0.000 0.000 O4 C3 #3 C10 #10 H102 59 63 1 5 0 60.096 0.000 0.000 0.000 0.000 O4 C3 #3 C10 #10 H103 59 63 1 5 0 -60.099 0.000 0.000 0.000 0.000 O4 N5 #5 C1 #1 C6 59 65 64 3 0 179.998 0.000 0.000 7.000 0.000 N5 C1 #1 C6 #6 O7 65 64 3 7 1 179.997 0.000 0.000 2.500 0.000 N5 C1 #1 C6 #6 N8 65 64 3 10 1 0.001 0.000 0.000 2.500 0.000 N5 O4 #4 C3 #3 C10 65 59 63 1 0 179.998 0.000 0.000 7.000 0.000 C6 N8 #8 C9 #9 H91 3 10 1 5 0 179.998 0.000 -2.334 1.517 -0.065 C6 N8 #8 C9 #9 H92 3 10 1 5 0 59.850 -0.619 -2.334 1.517 -0.065 C6 N8 #8 C9 #9 H93 3 10 1 5 0 -59.856 -0.619 -2.334 1.517 -0.065 O7 C6 #6 N8 #8 C9 7 3 10 1 0 0.004 -0.491 -0.491 6.218 0.000 O7 C6 #6 N8 #8 H8 7 3 10 28 0 -179.999 0.000 1.168 4.857 -0.341 H8 N8 #8 C9 #9 H91 28 10 1 5 0 0.002 -0.816 -0.982 -0.207 0.166 H8 N8 #8 C9 #9 H92 28 10 1 5 0 -120.147 -0.233 -0.982 -0.207 0.166 H8 N8 #8 C9 #9 H93 28 10 1 5 0 120.147 -0.233 -0.982 -0.207 0.166 TOTAL TORSION STRAIN ENERGY = -3.0108 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.618 4.452 12.532 -8.079 30.177 -3.011 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C3 #3 3.531 0.064 0.415 -0.351 14.846 4.095 0.067 C6 #6 O4 #4 3.583 -0.058 0.127 -0.185 -0.937 3.776 0.066 O7 #7 N2 #2 2.927 0.260 0.785 -0.525 26.958 3.559 0.074 O7 #7 C3 #3 4.160 -0.054 0.028 -0.082 -13.402 3.916 0.061 O7 #7 N5 #5 3.597 -0.067 0.106 -0.173 15.949 3.717 0.070 N8 #8 N2 #2 3.705 -0.070 0.087 -0.157 27.372 3.767 0.070 N8 #8 C3 #3 4.473 -0.052 0.019 -0.071 -15.978 4.055 0.068 N8 #8 O4 #4 4.123 -0.053 0.018 -0.071 1.110 3.717 0.070 N8 #8 N5 #5 2.765 2.158 3.469 -1.311 26.467 3.890 0.072 C9 #9 C1 #1 3.758 -0.042 0.184 -0.226 8.441 4.075 0.067 C9 #9 N5 #5 4.198 -0.060 0.028 -0.088 -9.611 3.914 0.070 C9 #9 O7 #7 2.803 1.069 1.939 -0.870 -14.930 3.747 0.067 C10 #10 C1 #1 3.561 0.032 0.352 -0.320 5.339 4.075 0.067 C10 #10 N5 #5 3.593 -0.040 0.205 -0.244 -5.042 3.914 0.070 H8 #11 C1 #1 2.501 0.632 1.092 -0.459 15.534 3.403 0.031 H8 #11 N5 #5 2.326 -0.002 0.070 -0.072 -21.190 2.602 0.017 H91 #12 C6 #6 3.351 -0.017 0.076 -0.093 0.000 3.633 0.027 H91 #12 H8 #11 2.311 0.065 0.209 -0.144 0.000 2.792 0.021 H92 #13 C6 #6 2.759 0.361 0.688 -0.326 0.000 3.633 0.027 H92 #13 O7 #7 2.804 0.047 0.247 -0.200 0.000 3.280 0.036 H92 #13 H8 #11 2.845 -0.021 0.017 -0.037 0.000 2.792 0.021 H93 #14 C6 #6 2.759 0.361 0.687 -0.326 0.000 3.633 0.027 H93 #14 O7 #7 2.804 0.047 0.247 -0.200 0.000 3.280 0.036 H93 #14 H8 #11 2.845 -0.021 0.017 -0.037 0.000 2.792 0.021 H101 #15 C1 #1 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H101 #15 N2 #2 2.698 0.194 0.477 -0.283 0.000 3.368 0.034 H101 #15 O4 #4 3.336 -0.036 0.029 -0.065 0.000 3.280 0.036 H102 #16 N2 #2 3.218 -0.031 0.060 -0.090 0.000 3.368 0.034 H102 #16 O4 #4 2.718 0.109 0.354 -0.246 0.000 3.280 0.036 H103 #17 N2 #2 3.218 -0.031 0.060 -0.090 0.000 3.368 0.034 H103 #17 O4 #4 2.718 0.109 0.354 -0.246 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENJIR : PERHYDRO-7A-(DIMETHYLAMINO)-7,7-DIMETHYLIMIDAZO(4,3-B)THIAZ 9909908411 MOL halgren O E = -18.1061 G = 6.59E-07 MMFF94S New Structure Name/Conformational Index: FENJIR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 C3 #3 1 N4 #4 10 C5 #5 3 S5 #6 16 N6 #7 10 C7 #8 1 C71 #9 1 N71 #10 8 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H6 #19 28 H81 #20 5 H82 #21 5 H83 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 H111 #29 5 H112 #30 5 H113 #31 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR C3 #3 CR N4 #4 NC=S C5 #5 C=SN S5 #6 S=C N6 #7 NC=S C7 #8 CR C71 #9 CR N71 #10 NR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H6 #19 HNCS H81 #20 HC H82 #21 HC H83 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC H111 #29 HC H112 #30 HC H113 #31 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 C2 #2 0.230 C3 #3 0.300 N4 #4 -0.660 C5 #5 0.500 S5 #6 -0.380 N6 #7 -0.730 C7 #8 0.300 C71 #9 0.800 N71 #10 -0.810 C8 #11 0.000 C9 #12 0.000 C10 #13 0.270 C11 #14 0.270 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.370 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C71 #9 0.000 N71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.10610 Bond Stretching 5.89266 Angle Bending 25.30285 Out-of-Plane Bending 1.12481 Stretch-Bend -2.44368 Bond Torsion Rotatable Bonds 1.06664 Ring Bonds 9.42330 Total Torsion 10.48993 Nonbonded vdW Repulsion 61.72605 vdW Attraction -39.72097 Net vdW 22.00509 Electrostatic -80.47776 RMS gradient = 2.09E-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 1 0 1.823 1.805 0.018 0.068 2.893 S1 #1 C71 #9 15 1 0 1.918 1.805 0.113 2.126 2.893 C2 #2 C3 #3 1 1 0 1.521 1.508 0.013 0.049 4.258 C2 #2 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 H22 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #3 N4 #4 1 10 0 1.454 1.436 0.018 0.102 4.664 C3 #3 H31 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #3 H32 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 N4 #4 C5 #5 10 3 0 1.398 1.369 0.029 0.328 5.829 N4 #4 C71 #9 10 1 0 1.463 1.436 0.027 0.229 4.664 C5 #5 S5 #6 3 16 0 1.656 1.665 -0.009 0.031 4.735 C5 #5 N6 #7 3 10 0 1.382 1.369 0.013 0.064 5.829 N6 #7 C7 #8 10 1 0 1.462 1.436 0.026 0.211 4.664 N6 #7 H6 #19 10 28 0 1.013 1.015 -0.002 0.002 6.663 C7 #8 C71 #9 1 1 0 1.596 1.508 0.088 2.002 4.258 C7 #8 C8 #11 1 1 0 1.539 1.508 0.031 0.278 4.258 C7 #8 C9 #12 1 1 0 1.532 1.508 0.024 0.170 4.258 C71 #9 N71 #10 1 8 0 1.471 1.451 0.020 0.144 5.084 N71 #10 C10 #13 8 1 0 1.459 1.451 0.008 0.020 5.084 N71 #10 C11 #14 8 1 0 1.461 1.451 0.010 0.037 5.084 C8 #11 H81 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H82 #21 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #11 H83 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 C9 #12 H91 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #12 H92 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #12 H93 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #13 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H103 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 H111 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 H112 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H113 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 5.8927 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 1 0 95.070 97.335 -2.265 0.189 1.654 S1 C2 #2 C3 15 1 1 0 105.480 107.397 -1.917 0.061 0.743 S1 C2 #2 H21 15 1 5 0 111.523 109.609 1.914 0.046 0.576 S1 C2 #2 H22 15 1 5 0 107.924 109.609 -1.685 0.036 0.576 C3 C2 #2 H21 1 1 5 0 112.121 110.549 1.572 0.034 0.636 C3 C2 #2 H22 1 1 5 0 110.997 110.549 0.448 0.003 0.636 H21 C2 #2 H22 5 1 5 0 108.709 108.836 -0.127 0.000 0.516 C2 C3 #3 N4 1 1 10 0 105.623 109.960 -4.337 0.446 1.050 C2 C3 #3 H31 1 1 5 0 111.163 110.549 0.614 0.005 0.636 C2 C3 #3 H32 1 1 5 0 111.111 110.549 0.562 0.004 0.636 N4 C3 #3 H31 10 1 5 0 108.896 107.646 1.250 0.025 0.740 N4 C3 #3 H32 10 1 5 0 112.313 107.646 4.667 0.342 0.740 H31 C3 #3 H32 5 1 5 0 107.754 108.836 -1.082 0.013 0.516 C3 N4 #4 C5 1 10 3 0 123.425 119.600 3.825 0.256 0.821 C3 N4 #4 C71 1 10 1 0 114.480 117.909 -3.429 0.295 1.117 C5 N4 #4 C71 3 10 1 0 111.141 119.600 -8.459 1.364 0.821 N4 C5 #5 S5 10 3 16 0 129.009 123.150 5.859 0.725 1.005 N4 C5 #5 N6 10 3 10 0 108.963 114.923 -5.960 1.308 1.612 S5 C5 #5 N6 16 3 10 0 121.995 123.150 -1.155 0.030 1.005 C5 N6 #7 C7 3 10 1 0 112.083 119.600 -7.517 1.070 0.821 C5 N6 #7 H6 3 10 28 0 121.726 120.277 1.449 0.026 0.575 C7 N6 #7 H6 1 10 28 0 125.730 120.066 5.664 0.373 0.552 N6 C7 #8 C71 10 1 1 0 102.024 109.960 -7.936 1.530 1.050 N6 C7 #8 C8 10 1 1 0 105.122 109.960 -4.838 0.557 1.050 N6 C7 #8 C9 10 1 1 0 110.550 109.960 0.590 0.008 1.050 C71 C7 #8 C8 1 1 1 0 115.174 109.608 5.566 0.556 0.851 C71 C7 #8 C9 1 1 1 0 115.012 109.608 5.404 0.524 0.851 C8 C7 #8 C9 1 1 1 0 108.316 109.608 -1.292 0.031 0.851 S1 C71 #9 N4 15 1 10 0 98.444 110.502 -12.058 4.012 1.161 S1 C71 #9 C7 15 1 1 0 114.619 107.397 7.222 0.807 0.743 S1 C71 #9 N71 15 1 8 0 105.372 112.356 -6.984 1.256 1.120 N4 C71 #9 C7 10 1 1 0 102.752 109.960 -7.208 1.256 1.050 N4 C71 #9 N71 10 1 8 0 110.328 108.683 1.645 0.074 1.258 C7 C71 #9 N71 1 1 8 0 122.637 108.290 14.347 3.155 0.777 C71 N71 #10 C10 1 8 1 0 116.790 107.018 9.772 2.126 1.090 C71 N71 #10 C11 1 8 1 0 114.599 107.018 7.581 1.301 1.090 C10 N71 #10 C11 1 8 1 0 110.386 107.018 3.368 0.265 1.090 C7 C8 #11 H81 1 1 5 0 111.820 110.549 1.271 0.022 0.636 C7 C8 #11 H82 1 1 5 0 110.574 110.549 0.025 0.000 0.636 C7 C8 #11 H83 1 1 5 0 112.559 110.549 2.010 0.056 0.636 H81 C8 #11 H82 5 1 5 0 105.683 108.836 -3.153 0.115 0.516 H81 C8 #11 H83 5 1 5 0 109.187 108.836 0.351 0.001 0.516 H82 C8 #11 H83 5 1 5 0 106.665 108.836 -2.171 0.054 0.516 C7 C9 #12 H91 1 1 5 0 111.256 110.549 0.707 0.007 0.636 C7 C9 #12 H92 1 1 5 0 110.947 110.549 0.398 0.002 0.636 C7 C9 #12 H93 1 1 5 0 112.292 110.549 1.743 0.042 0.636 H91 C9 #12 H92 5 1 5 0 107.637 108.836 -1.199 0.016 0.516 H91 C9 #12 H93 5 1 5 0 108.748 108.836 -0.088 0.000 0.516 H92 C9 #12 H93 5 1 5 0 105.702 108.836 -3.134 0.114 0.516 N71 C10 #13 H101 8 1 5 0 113.041 110.297 2.744 0.106 0.653 N71 C10 #13 H102 8 1 5 0 113.300 110.297 3.003 0.126 0.653 N71 C10 #13 H103 8 1 5 0 109.322 110.297 -0.975 0.014 0.653 H101 C10 #13 H102 5 1 5 0 108.453 108.836 -0.383 0.002 0.516 H101 C10 #13 H103 5 1 5 0 105.526 108.836 -3.310 0.127 0.516 H102 C10 #13 H103 5 1 5 0 106.727 108.836 -2.109 0.051 0.516 N71 C11 #14 H111 8 1 5 0 110.062 110.297 -0.235 0.001 0.653 N71 C11 #14 H112 8 1 5 0 112.998 110.297 2.701 0.102 0.653 N71 C11 #14 H113 8 1 5 0 112.617 110.297 2.320 0.076 0.653 H111 C11 #14 H112 5 1 5 0 107.453 108.836 -1.383 0.022 0.516 H111 C11 #14 H113 5 1 5 0 105.530 108.836 -3.306 0.127 0.516 H112 C11 #14 H113 5 1 5 0 107.784 108.836 -1.052 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 25.3028 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 1 0 95.070 -2.265 0.018 -0.013 0.125 C71 S1 #1 C2 1 15 1 0 95.070 -2.265 0.113 -0.080 0.125 S1 C2 #2 C3 15 1 1 0 105.480 -1.917 0.018 -0.019 0.217 C3 C2 #2 S1 1 1 15 0 105.480 -1.917 0.013 -0.009 0.139 S1 C2 #2 H21 15 1 5 0 111.523 1.914 0.018 0.023 0.255 H21 C2 #2 S1 5 1 15 0 111.523 1.914 0.000 0.000 0.018 S1 C2 #2 H22 15 1 5 0 107.924 -1.685 0.018 -0.020 0.255 H22 C2 #2 S1 5 1 15 0 107.924 -1.685 0.002 0.000 0.018 C3 C2 #2 H21 1 1 5 0 112.121 1.572 0.013 0.011 0.227 H21 C2 #2 C3 5 1 1 0 112.121 1.572 0.000 0.000 0.070 C3 C2 #2 H22 1 1 5 0 110.997 0.448 0.013 0.003 0.227 H22 C2 #2 C3 5 1 1 0 110.997 0.448 0.002 0.000 0.070 H21 C2 #2 H22 5 1 5 0 108.709 -0.127 0.000 0.000 0.115 H22 C2 #2 H21 5 1 5 0 108.709 -0.127 0.002 0.000 0.115 C2 C3 #3 N4 1 1 10 0 105.623 -4.337 0.013 -0.026 0.187 N4 C3 #3 C2 10 1 1 0 105.623 -4.337 0.018 -0.065 0.338 C2 C3 #3 H31 1 1 5 0 111.163 0.614 0.013 0.004 0.227 H31 C3 #3 C2 5 1 1 0 111.163 0.614 0.003 0.000 0.070 C2 C3 #3 H32 1 1 5 0 111.111 0.562 0.013 0.004 0.227 H32 C3 #3 C2 5 1 1 0 111.111 0.562 0.000 0.000 0.070 N4 C3 #3 H31 10 1 5 0 108.896 1.250 0.018 0.015 0.261 H31 C3 #3 N4 5 1 10 0 108.896 1.250 0.003 0.000 0.043 N4 C3 #3 H32 10 1 5 0 112.313 4.667 0.018 0.054 0.261 H32 C3 #3 N4 5 1 10 0 112.313 4.667 0.000 0.000 0.043 H31 C3 #3 H32 5 1 5 0 107.754 -1.082 0.003 -0.001 0.115 H32 C3 #3 H31 5 1 5 0 107.754 -1.082 0.000 0.000 0.115 C3 N4 #4 C5 1 10 3 0 123.425 3.825 0.018 -0.004 -0.021 C5 N4 #4 C3 3 10 1 0 123.425 3.825 0.029 0.094 0.340 C3 N4 #4 C71 1 10 1 0 114.480 -3.429 0.018 -0.010 0.063 C71 N4 #4 C3 1 10 1 0 114.480 -3.429 0.027 -0.015 0.063 C5 N4 #4 C71 3 10 1 0 111.141 -8.459 0.029 -0.208 0.340 C71 N4 #4 C5 1 10 3 0 111.141 -8.459 0.027 0.012 -0.021 N4 C5 #5 S5 10 3 16 0 129.009 5.859 0.029 0.127 0.300 S5 C5 #5 N4 16 3 10 0 129.009 5.859 -0.009 -0.070 0.500 N4 C5 #5 N6 10 3 10 0 108.963 -5.960 0.029 -0.453 1.050 N6 C5 #5 N4 10 3 10 0 108.963 -5.960 0.013 -0.197 1.050 S5 C5 #5 N6 16 3 10 0 121.995 -1.155 -0.009 0.014 0.500 N6 C5 #5 S5 10 3 16 0 121.995 -1.155 0.013 -0.011 0.300 C5 N6 #7 C7 3 10 1 0 112.083 -7.517 0.013 -0.081 0.340 C7 N6 #7 C5 1 10 3 0 112.083 -7.517 0.026 0.010 -0.021 C5 N6 #7 H6 3 10 28 0 121.726 1.449 0.013 0.006 0.137 H6 N6 #7 C5 28 10 3 0 121.726 1.449 -0.002 0.000 0.066 C7 N6 #7 H6 1 10 28 0 125.730 5.664 0.026 0.057 0.155 H6 N6 #7 C7 28 10 1 0 125.730 5.664 -0.002 0.001 -0.051 N6 C7 #8 C71 10 1 1 0 102.024 -7.936 0.026 -0.173 0.338 C71 C7 #8 N6 1 1 10 0 102.024 -7.936 0.088 -0.328 0.187 N6 C7 #8 C8 10 1 1 0 105.122 -4.838 0.026 -0.106 0.338 C8 C7 #8 N6 1 1 10 0 105.122 -4.838 0.031 -0.071 0.187 N6 C7 #8 C9 10 1 1 0 110.550 0.590 0.026 0.013 0.338 C9 C7 #8 N6 1 1 10 0 110.550 0.590 0.024 0.007 0.187 C71 C7 #8 C8 1 1 1 0 115.174 5.566 0.088 0.254 0.206 C8 C7 #8 C71 1 1 1 0 115.174 5.566 0.031 0.090 0.206 C71 C7 #8 C9 1 1 1 0 115.012 5.404 0.088 0.246 0.206 C9 C7 #8 C71 1 1 1 0 115.012 5.404 0.024 0.067 0.206 C8 C7 #8 C9 1 1 1 0 108.316 -1.292 0.031 -0.021 0.206 C9 C7 #8 C8 1 1 1 0 108.316 -1.292 0.024 -0.016 0.206 S1 C71 #9 N4 15 1 10 0 98.444 -12.058 0.113 -1.707 0.500 N4 C71 #9 S1 10 1 15 0 98.444 -12.058 0.027 -0.244 0.300 S1 C71 #9 C7 15 1 1 0 114.619 7.222 0.113 0.444 0.217 C7 C71 #9 S1 1 1 15 0 114.619 7.222 0.088 0.222 0.139 S1 C71 #9 N71 15 1 8 0 105.372 -6.984 0.113 -0.988 0.500 N71 C71 #9 S1 8 1 15 0 105.372 -6.984 0.020 -0.106 0.300 N4 C71 #9 C7 10 1 1 0 102.752 -7.208 0.027 -0.164 0.338 C7 C71 #9 N4 1 1 10 0 102.752 -7.208 0.088 -0.298 0.187 N4 C71 #9 N71 10 1 8 0 110.328 1.645 0.027 0.033 0.300 N71 C71 #9 N4 8 1 10 0 110.328 1.645 0.020 0.025 0.300 C7 C71 #9 N71 1 1 8 0 122.637 14.347 0.088 0.432 0.136 N71 C71 #9 C7 8 1 1 0 122.637 14.347 0.020 0.205 0.282 C71 N71 #10 C10 1 8 1 0 116.790 9.772 0.020 0.155 0.312 C10 N71 #10 C71 1 8 1 0 116.790 9.772 0.008 0.058 0.312 C71 N71 #10 C11 1 8 1 0 114.599 7.581 0.020 0.120 0.312 C11 N71 #10 C71 1 8 1 0 114.599 7.581 0.010 0.060 0.312 C10 N71 #10 C11 1 8 1 0 110.386 3.368 0.008 0.020 0.312 C11 N71 #10 C10 1 8 1 0 110.386 3.368 0.010 0.027 0.312 C7 C8 #11 H81 1 1 5 0 111.820 1.271 0.031 0.023 0.227 H81 C8 #11 C7 5 1 1 0 111.820 1.271 0.002 0.000 0.070 C7 C8 #11 H82 1 1 5 0 110.574 0.025 0.031 0.000 0.227 H82 C8 #11 C7 5 1 1 0 110.574 0.025 0.005 0.000 0.070 C7 C8 #11 H83 1 1 5 0 112.559 2.010 0.031 0.036 0.227 H83 C8 #11 C7 5 1 1 0 112.559 2.010 -0.001 0.000 0.070 H81 C8 #11 H82 5 1 5 0 105.683 -3.153 0.002 -0.002 0.115 H82 C8 #11 H81 5 1 5 0 105.683 -3.153 0.005 -0.004 0.115 H81 C8 #11 H83 5 1 5 0 109.187 0.351 0.002 0.000 0.115 H83 C8 #11 H81 5 1 5 0 109.187 0.351 -0.001 0.000 0.115 H82 C8 #11 H83 5 1 5 0 106.665 -2.171 0.005 -0.003 0.115 H83 C8 #11 H82 5 1 5 0 106.665 -2.171 -0.001 0.001 0.115 C7 C9 #12 H91 1 1 5 0 111.256 0.707 0.024 0.010 0.227 H91 C9 #12 C7 5 1 1 0 111.256 0.707 0.002 0.000 0.070 C7 C9 #12 H92 1 1 5 0 110.947 0.398 0.024 0.005 0.227 H92 C9 #12 C7 5 1 1 0 110.947 0.398 0.004 0.000 0.070 C7 C9 #12 H93 1 1 5 0 112.292 1.743 0.024 0.024 0.227 H93 C9 #12 C7 5 1 1 0 112.292 1.743 0.002 0.001 0.070 H91 C9 #12 H92 5 1 5 0 107.637 -1.199 0.002 -0.001 0.115 H92 C9 #12 H91 5 1 5 0 107.637 -1.199 0.004 -0.001 0.115 H91 C9 #12 H93 5 1 5 0 108.748 -0.088 0.002 0.000 0.115 H93 C9 #12 H91 5 1 5 0 108.748 -0.088 0.002 0.000 0.115 H92 C9 #12 H93 5 1 5 0 105.702 -3.134 0.004 -0.003 0.115 H93 C9 #12 H92 5 1 5 0 105.702 -3.134 0.002 -0.002 0.115 N71 C10 #13 H101 8 1 5 0 113.041 2.744 0.008 0.019 0.358 H101 C10 #13 N71 5 1 8 0 113.041 2.744 0.001 0.000 0.027 N71 C10 #13 H102 8 1 5 0 113.300 3.003 0.008 0.020 0.358 H102 C10 #13 N71 5 1 8 0 113.300 3.003 0.000 0.000 0.027 N71 C10 #13 H103 8 1 5 0 109.322 -0.975 0.008 -0.007 0.358 H103 C10 #13 N71 5 1 8 0 109.322 -0.975 0.004 0.000 0.027 H101 C10 #13 H102 5 1 5 0 108.453 -0.383 0.001 0.000 0.115 H102 C10 #13 H101 5 1 5 0 108.453 -0.383 0.000 0.000 0.115 H101 C10 #13 H103 5 1 5 0 105.526 -3.310 0.001 -0.001 0.115 H103 C10 #13 H101 5 1 5 0 105.526 -3.310 0.004 -0.004 0.115 H102 C10 #13 H103 5 1 5 0 106.727 -2.109 0.000 0.000 0.115 H103 C10 #13 H102 5 1 5 0 106.727 -2.109 0.004 -0.002 0.115 N71 C11 #14 H111 8 1 5 0 110.062 -0.235 0.010 -0.002 0.358 H111 C11 #14 N71 5 1 8 0 110.062 -0.235 0.004 0.000 0.027 N71 C11 #14 H112 8 1 5 0 112.998 2.701 0.010 0.025 0.358 H112 C11 #14 N71 5 1 8 0 112.998 2.701 0.000 0.000 0.027 N71 C11 #14 H113 8 1 5 0 112.617 2.320 0.010 0.021 0.358 H113 C11 #14 N71 5 1 8 0 112.617 2.320 0.001 0.000 0.027 H111 C11 #14 H112 5 1 5 0 107.453 -1.383 0.004 -0.001 0.115 H112 C11 #14 H111 5 1 5 0 107.453 -1.383 0.000 0.000 0.115 H111 C11 #14 H113 5 1 5 0 105.530 -3.306 0.004 -0.004 0.115 H113 C11 #14 H111 5 1 5 0 105.530 -3.306 0.001 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 107.784 -1.052 0.000 0.000 0.115 H113 C11 #14 H112 5 1 5 0 107.784 -1.052 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4437 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N4 C5 C71 #9 1 10 3 1 35.085 0.405 0.015 C3 N4 C71 C5 #5 1 10 1 3 -31.810 0.333 0.015 C5 N4 C71 C3 #3 3 10 1 1 30.954 0.315 0.015 N4 C5 S5 N6 #7 10 3 16 10 1.948 0.011 0.130 N4 C5 N6 S5 #6 10 3 10 16 -1.600 0.007 0.130 S5 C5 N6 N4 #4 16 3 10 10 1.784 0.009 0.130 C5 N6 C7 H6 #19 3 10 1 28 6.263 0.013 0.015 C5 N6 H6 C7 #8 3 10 28 1 -6.825 0.015 0.015 C7 N6 H6 C5 #5 1 10 28 3 7.153 0.017 0.015 C71 N71 C10 C11 #14 1 8 1 1 43.065 0.000 0.000 C71 N71 C11 C10 #13 1 8 1 1 -42.096 0.000 0.000 C10 N71 C11 C71 #9 1 8 1 1 40.562 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.1248 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 N4 15 1 1 10 5 32.240 0.619 0.200 -0.800 1.500 S1 C2 #2 C3 #3 H31 15 1 1 5 0 -85.720 0.116 1.142 -0.644 0.367 S1 C2 #2 C3 #3 H32 15 1 1 5 0 154.283 0.078 1.142 -0.644 0.367 S1 C71 #9 N4 #4 C3 15 1 10 1 5 41.862 0.000 0.000 0.000 0.000 S1 C71 #9 N4 #4 C5 15 1 10 3 0 -103.726 0.829 0.000 0.000 1.000 S1 C71 #9 C7 #8 N6 15 1 1 10 0 88.850 0.141 0.000 0.000 0.300 S1 C71 #9 C7 #8 C8 15 1 1 1 0 -157.895 0.073 -0.714 0.698 0.000 S1 C71 #9 C7 #8 C9 15 1 1 1 0 -30.848 -0.480 -0.714 0.698 0.000 S1 C71 #9 N71 #10 C10 15 1 8 1 0 -156.076 0.122 0.000 -0.300 0.500 S1 C71 #9 N71 #10 C11 15 1 8 1 0 72.600 -0.221 0.000 -0.300 0.500 C2 S1 #1 C71 #9 N4 1 15 1 10 5 -16.622 0.276 0.000 0.000 0.336 C2 S1 #1 C71 #9 C7 1 15 1 1 0 -124.892 0.282 -1.047 0.170 0.398 C2 S1 #1 C71 #9 N71 1 15 1 8 0 97.272 0.274 0.000 0.000 0.400 C2 C3 #3 N4 #4 C5 1 1 10 3 0 88.725 0.508 -0.884 0.578 0.818 C2 C3 #3 N4 #4 C71 1 1 10 1 5 -52.109 0.000 0.000 0.000 0.000 C3 C2 #2 S1 #1 C71 1 1 15 1 5 -8.644 0.319 0.000 0.000 0.336 C3 N4 #4 C5 #5 S5 1 10 3 16 0 30.646 1.559 0.000 6.000 0.000 C3 N4 #4 C5 #5 N6 1 10 3 10 0 -147.294 1.752 0.000 6.000 0.000 C3 N4 #4 C71 #9 C7 1 10 1 1 0 159.597 0.078 0.000 0.000 0.300 C3 N4 #4 C71 #9 N71 1 10 1 8 0 -68.063 0.013 0.000 0.000 0.300 N4 C3 #3 C2 #2 H21 10 1 1 5 0 153.808 0.168 0.000 0.000 0.418 N4 C3 #3 C2 #2 H22 10 1 1 5 0 -84.397 0.149 0.000 0.000 0.418 N4 C5 #5 N6 #7 C7 10 3 10 1 5 -7.082 0.091 0.000 6.000 0.000 N4 C5 #5 N6 #7 H6 10 3 10 28 0 -179.714 0.000 0.000 3.706 1.254 N4 C71 #9 C7 #8 N6 10 1 1 10 5 -16.774 1.358 0.200 -0.800 1.500 N4 C71 #9 C7 #8 C8 10 1 1 1 0 96.481 0.200 0.000 0.000 0.300 N4 C71 #9 C7 #8 C9 10 1 1 1 0 -136.471 0.248 0.000 0.000 0.300 N4 C71 #9 N71 #10 C10 10 1 8 1 0 -50.753 -0.151 0.000 -0.300 0.500 N4 C71 #9 N71 #10 C11 10 1 8 1 0 177.922 0.001 0.000 -0.300 0.500 C5 N4 #4 C3 #3 H31 3 10 1 5 0 -151.807 0.171 -2.334 1.517 -0.065 C5 N4 #4 C3 #3 H32 3 10 1 5 0 -32.541 -1.740 -2.334 1.517 -0.065 C5 N4 #4 C71 #9 C7 3 10 1 1 5 14.009 0.000 0.000 0.000 0.000 C5 N4 #4 C71 #9 N71 3 10 1 8 0 146.349 0.595 0.000 0.000 1.000 C5 N6 #7 C7 #8 C71 3 10 1 1 5 15.034 0.000 0.000 0.000 0.000 C5 N6 #7 C7 #8 C8 3 10 1 1 0 -105.502 0.919 -0.884 0.578 0.818 C5 N6 #7 C7 #8 C9 3 10 1 1 0 137.821 0.799 -0.884 0.578 0.818 S5 C5 #5 N4 #4 C71 16 3 10 1 0 172.602 0.099 0.000 6.000 0.000 S5 C5 #5 N6 #7 C7 16 3 10 1 0 174.804 0.049 0.000 6.000 0.000 S5 C5 #5 N6 #7 H6 16 3 10 28 0 2.173 0.009 0.000 6.000 0.000 N6 C5 #5 N4 #4 C71 10 3 10 1 5 -5.339 0.052 0.000 6.000 0.000 N6 C7 #8 C71 #9 N71 10 1 1 8 0 -141.378 0.215 0.000 0.000 0.300 N6 C7 #8 C8 #11 H81 10 1 1 5 0 56.290 0.004 0.000 0.000 0.418 N6 C7 #8 C8 #11 H82 10 1 1 5 0 -61.181 0.000 0.000 0.000 0.418 N6 C7 #8 C8 #11 H83 10 1 1 5 0 179.635 0.000 0.000 0.000 0.418 N6 C7 #8 C9 #12 H91 10 1 1 5 0 -173.802 0.011 0.000 0.000 0.418 N6 C7 #8 C9 #12 H92 10 1 1 5 0 66.395 0.012 0.000 0.000 0.418 N6 C7 #8 C9 #12 H93 10 1 1 5 0 -51.648 0.020 0.000 0.000 0.418 C7 C71 #9 N71 #10 C10 1 1 8 1 0 70.364 0.424 -0.439 0.786 0.272 C7 C71 #9 N71 #10 C11 1 1 8 1 0 -60.960 0.275 -0.439 0.786 0.272 C71 S1 #1 C2 #2 H21 1 15 1 5 0 -130.598 0.480 1.143 -0.231 0.447 C71 S1 #1 C2 #2 H22 1 15 1 5 0 110.065 0.589 1.143 -0.231 0.447 C71 N4 #4 C3 #3 H31 1 10 1 5 0 67.359 0.026 0.000 0.000 0.706 C71 N4 #4 C3 #3 H32 1 10 1 5 0 -173.375 0.021 0.000 0.000 0.706 C71 C7 #8 N6 #7 H6 1 1 10 28 0 -172.689 0.010 0.750 -0.404 0.369 C71 C7 #8 C8 #11 H81 1 1 1 5 0 -55.146 0.082 0.639 -0.630 0.264 C71 C7 #8 C8 #11 H82 1 1 1 5 0 -172.616 0.002 0.639 -0.630 0.264 C71 C7 #8 C8 #11 H83 1 1 1 5 0 68.199 -0.093 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H91 1 1 1 5 0 -58.942 0.022 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H92 1 1 1 5 0 -178.745 0.000 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H93 1 1 1 5 0 63.213 -0.037 0.639 -0.630 0.264 C71 N71 #10 C10 #13 H101 1 8 1 5 0 44.846 0.228 0.393 -0.385 0.562 C71 N71 #10 C10 #13 H102 1 8 1 5 0 -79.049 -0.009 0.393 -0.385 0.562 C71 N71 #10 C10 #13 H103 1 8 1 5 0 162.064 0.088 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H111 1 8 1 5 0 -170.821 0.025 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H112 1 8 1 5 0 69.056 -0.038 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H113 1 8 1 5 0 -53.374 0.083 0.393 -0.385 0.562 N71 C71 #9 C7 #8 C8 8 1 1 1 0 -28.123 -0.752 -1.420 -0.092 1.101 N71 C71 #9 C7 #8 C9 8 1 1 1 0 98.924 0.109 -1.420 -0.092 1.101 C8 C7 #8 N6 #7 H6 1 1 10 28 0 66.775 0.193 0.750 -0.404 0.369 C8 C7 #8 C9 #12 H91 1 1 1 5 0 71.517 -0.123 0.639 -0.630 0.264 C8 C7 #8 C9 #12 H92 1 1 1 5 0 -48.287 0.205 0.639 -0.630 0.264 C8 C7 #8 C9 #12 H93 1 1 1 5 0 -166.329 0.006 0.639 -0.630 0.264 C9 C7 #8 N6 #7 H6 1 1 10 28 0 -49.902 0.405 0.750 -0.404 0.369 C9 C7 #8 C8 #11 H81 1 1 1 5 0 174.485 0.001 0.639 -0.630 0.264 C9 C7 #8 C8 #11 H82 1 1 1 5 0 57.015 0.052 0.639 -0.630 0.264 C9 C7 #8 C8 #11 H83 1 1 1 5 0 -62.170 -0.023 0.639 -0.630 0.264 C10 N71 #10 C11 #14 H111 1 8 1 5 0 54.836 0.063 0.393 -0.385 0.562 C10 N71 #10 C11 #14 H112 1 8 1 5 0 -65.287 -0.028 0.393 -0.385 0.562 C10 N71 #10 C11 #14 H113 1 8 1 5 0 172.283 0.017 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H101 1 8 1 5 0 178.089 0.001 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H102 1 8 1 5 0 54.194 0.071 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H103 1 8 1 5 0 -64.693 -0.026 0.393 -0.385 0.562 H21 C2 #2 C3 #3 H31 5 1 1 5 0 35.848 -0.109 0.284 -1.386 0.314 H21 C2 #2 C3 #3 H32 5 1 1 5 0 -84.149 -1.105 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H31 5 1 1 5 0 157.643 -0.094 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H32 5 1 1 5 0 37.645 -0.167 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 10.4899 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -57.406 22.005 61.726 -39.721 -80.478 1.067 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 S1 #1 3.395 0.633 1.660 -1.027 -16.627 4.198 0.129 C5 #5 C2 #2 3.219 0.303 0.824 -0.521 8.761 3.961 0.068 S5 #6 S1 #1 4.743 -0.243 0.145 -0.388 12.111 4.529 0.263 S5 #6 C2 #2 4.067 -0.085 0.294 -0.379 -7.050 4.372 0.118 S5 #6 C3 #3 3.308 1.637 3.075 -1.438 -8.458 4.372 0.118 N6 #7 S1 #1 3.503 0.269 1.067 -0.798 23.542 4.162 0.130 N6 #7 C2 #2 3.977 -0.069 0.057 -0.126 -13.847 3.914 0.070 N6 #7 C3 #3 3.586 -0.038 0.210 -0.247 -15.009 3.914 0.070 C7 #8 C2 #2 3.993 -0.067 0.057 -0.124 4.251 3.938 0.068 C7 #8 C3 #3 3.725 -0.058 0.137 -0.195 5.941 3.938 0.068 C7 #8 S5 #6 3.935 -0.030 0.440 -0.470 -7.128 4.372 0.118 C71 #9 S5 #6 3.975 -0.051 0.388 -0.439 -18.811 4.372 0.118 N71 #10 C2 #2 3.473 0.039 0.381 -0.342 -13.172 3.984 0.070 N71 #10 C3 #3 2.988 1.089 1.988 -0.900 -19.928 3.984 0.070 N71 #10 C5 #5 3.569 -0.003 0.294 -0.297 -27.871 4.006 0.070 N71 #10 S5 #6 5.099 -0.077 0.018 -0.095 19.850 4.401 0.125 N71 #10 N6 #7 3.688 -0.052 0.177 -0.229 39.398 3.962 0.072 C8 #11 S1 #1 4.334 -0.122 0.081 -0.202 0.000 4.180 0.128 C8 #11 N4 #4 3.324 0.112 0.517 -0.405 0.000 3.914 0.070 C8 #11 C5 #5 3.247 0.256 0.750 -0.493 0.000 3.961 0.068 C8 #11 S5 #6 4.650 -0.104 0.053 -0.158 0.000 4.372 0.118 C8 #11 N71 #10 3.114 0.605 1.295 -0.690 0.000 3.984 0.070 C9 #12 S1 #1 3.173 1.697 3.224 -1.527 0.000 4.180 0.128 C9 #12 N4 #4 3.664 -0.054 0.161 -0.215 0.000 3.914 0.070 C9 #12 C5 #5 3.573 -0.020 0.246 -0.266 0.000 3.961 0.068 C9 #12 S5 #6 5.028 -0.075 0.019 -0.094 0.000 4.372 0.118 C9 #12 N71 #10 3.636 -0.034 0.219 -0.253 0.000 3.984 0.070 C10 #13 S1 #1 4.058 -0.124 0.187 -0.311 -7.529 4.180 0.128 C10 #13 C2 #2 4.456 -0.047 0.013 -0.060 4.576 3.938 0.068 C10 #13 C3 #3 3.511 -0.004 0.283 -0.287 7.557 3.938 0.068 C10 #13 N4 #4 2.876 1.414 2.441 -1.027 -15.174 3.914 0.070 C10 #13 C5 #5 3.894 -0.067 0.084 -0.152 11.367 3.961 0.068 C10 #13 S5 #6 5.231 -0.061 0.011 -0.073 -6.452 4.372 0.118 C10 #13 N6 #7 4.146 -0.063 0.033 -0.096 -15.601 3.914 0.070 C10 #13 C7 #8 3.356 0.098 0.481 -0.384 5.925 3.938 0.068 C10 #13 C8 #11 3.185 0.330 0.868 -0.537 0.000 3.938 0.068 C11 #14 S1 #1 3.227 1.340 2.712 -1.372 -9.440 4.180 0.128 C11 #14 C2 #2 4.466 -0.046 0.013 -0.059 4.566 3.938 0.068 C11 #14 C3 #3 4.318 -0.054 0.020 -0.074 6.161 3.938 0.068 C11 #14 N4 #4 3.740 -0.064 0.124 -0.188 -11.715 3.914 0.070 C11 #14 C7 #8 3.238 0.240 0.724 -0.484 6.138 3.938 0.068 C11 #14 C8 #11 3.474 0.014 0.321 -0.307 0.000 3.938 0.068 C11 #14 C9 #12 3.656 -0.048 0.173 -0.220 0.000 3.938 0.068 H21 #15 N4 #4 3.306 -0.021 0.076 -0.097 0.000 3.563 0.030 H21 #15 C71 #9 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028 H22 #16 N4 #4 2.835 0.194 0.456 -0.262 0.000 3.563 0.030 H22 #16 C5 #5 3.226 0.001 0.120 -0.119 0.000 3.633 0.027 H22 #16 S5 #6 3.747 -0.010 0.140 -0.150 0.000 4.159 0.038 H22 #16 C71 #9 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H31 #17 S1 #1 3.105 0.325 0.736 -0.410 0.000 3.929 0.044 H31 #17 C5 #5 3.349 -0.017 0.076 -0.093 0.000 3.633 0.027 H31 #17 S5 #6 4.203 -0.038 0.033 -0.071 0.000 4.159 0.038 H31 #17 C71 #9 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H31 #17 N71 #10 2.712 0.517 0.908 -0.391 0.000 3.667 0.028 H31 #17 C10 #13 3.041 0.052 0.220 -0.168 0.000 3.599 0.028 H31 #17 H21 #15 2.411 0.099 0.266 -0.167 0.000 2.970 0.022 H31 #17 H22 #16 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H32 #18 S1 #1 3.622 -0.028 0.123 -0.151 0.000 3.929 0.044 H32 #18 C5 #5 2.712 0.454 0.818 -0.364 0.000 3.633 0.027 H32 #18 S5 #6 2.910 1.350 2.112 -0.762 0.000 4.159 0.038 H32 #18 C71 #9 3.405 -0.024 0.056 -0.081 0.000 3.599 0.028 H32 #18 H21 #15 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022 H32 #18 H22 #16 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 H6 #19 S5 #6 2.844 -0.027 0.037 -0.065 -12.100 2.912 0.028 H6 #19 C71 #9 3.369 -0.032 0.023 -0.055 21.563 3.276 0.033 H6 #19 C8 #11 2.819 0.034 0.210 -0.176 0.000 3.276 0.033 H6 #19 C9 #12 2.816 0.035 0.212 -0.177 0.000 3.276 0.033 H81 #20 N4 #4 3.159 0.002 0.132 -0.130 0.000 3.563 0.030 H81 #20 C5 #5 3.088 0.043 0.201 -0.158 0.000 3.633 0.027 H81 #20 S5 #6 4.315 -0.036 0.024 -0.060 0.000 4.159 0.038 H81 #20 N6 #7 2.617 0.603 1.041 -0.437 0.000 3.563 0.030 H81 #20 C71 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028 H81 #20 N71 #10 3.177 0.021 0.162 -0.141 0.000 3.667 0.028 H81 #20 C9 #12 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H81 #20 C10 #13 2.793 0.271 0.562 -0.291 0.000 3.599 0.028 H81 #20 C11 #14 3.839 -0.025 0.012 -0.037 0.000 3.599 0.028 H82 #21 C5 #5 3.742 -0.026 0.019 -0.045 0.000 3.633 0.027 H82 #21 N6 #7 2.640 0.542 0.956 -0.414 0.000 3.563 0.030 H82 #21 C71 #9 3.587 -0.028 0.029 -0.057 0.000 3.599 0.028 H82 #21 C9 #12 2.708 0.418 0.772 -0.354 0.000 3.599 0.028 H82 #21 H6 #19 2.665 -0.019 0.038 -0.057 0.000 2.792 0.021 H83 #22 N6 #7 3.365 -0.025 0.061 -0.086 0.000 3.563 0.030 H83 #22 C71 #9 2.996 0.076 0.261 -0.185 0.000 3.599 0.028 H83 #22 N71 #10 3.024 0.093 0.287 -0.194 0.000 3.667 0.028 H83 #22 C9 #12 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H83 #22 C10 #13 3.091 0.031 0.182 -0.151 0.000 3.599 0.028 H83 #22 C11 #14 2.945 0.109 0.316 -0.206 0.000 3.599 0.028 H91 #23 S1 #1 3.290 0.105 0.387 -0.282 0.000 3.929 0.044 H91 #23 N6 #7 3.414 -0.027 0.051 -0.079 0.000 3.563 0.030 H91 #23 C71 #9 2.897 0.150 0.380 -0.230 0.000 3.599 0.028 H91 #23 N71 #10 3.499 -0.025 0.050 -0.075 0.000 3.667 0.028 H91 #23 C8 #11 2.837 0.213 0.475 -0.262 0.000 3.599 0.028 H91 #23 C11 #14 3.088 0.032 0.184 -0.152 0.000 3.599 0.028 H91 #23 H83 #22 2.690 -0.008 0.074 -0.082 0.000 2.970 0.022 H92 #24 S1 #1 4.241 -0.037 0.017 -0.054 0.000 3.929 0.044 H92 #24 N6 #7 2.782 0.262 0.558 -0.296 0.000 3.563 0.030 H92 #24 C71 #9 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 H92 #24 C8 #11 2.644 0.569 0.982 -0.413 0.000 3.599 0.028 H92 #24 H6 #19 2.757 -0.021 0.025 -0.046 0.000 2.792 0.021 H92 #24 H82 #21 2.397 0.109 0.283 -0.173 0.000 2.970 0.022 H92 #24 H83 #22 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H93 #25 S1 #1 2.842 1.086 1.808 -0.722 0.000 3.929 0.044 H93 #25 N4 #4 3.792 -0.026 0.013 -0.039 0.000 3.563 0.030 H93 #25 C5 #5 3.643 -0.027 0.027 -0.054 0.000 3.633 0.027 H93 #25 N6 #7 2.689 0.425 0.793 -0.368 0.000 3.563 0.030 H93 #25 C71 #9 2.945 0.110 0.316 -0.207 0.000 3.599 0.028 H93 #25 C8 #11 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H101 #26 S1 #1 4.298 -0.036 0.014 -0.049 0.000 3.929 0.044 H101 #26 C3 #3 3.046 0.050 0.216 -0.166 0.000 3.599 0.028 H101 #26 N4 #4 2.495 1.046 1.639 -0.593 0.000 3.563 0.030 H101 #26 C5 #5 3.425 -0.023 0.058 -0.081 0.000 3.633 0.027 H101 #26 S5 #6 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038 H101 #26 C7 #8 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H101 #26 C71 #9 2.714 0.407 0.756 -0.349 0.000 3.599 0.028 H101 #26 C8 #11 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H101 #26 C11 #14 3.374 -0.022 0.063 -0.085 0.000 3.599 0.028 H101 #26 H31 #17 2.615 0.005 0.104 -0.099 0.000 2.970 0.022 H101 #26 H81 #20 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H102 #27 N4 #4 3.478 -0.029 0.040 -0.070 0.000 3.563 0.030 H102 #27 C7 #8 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H102 #27 C71 #9 2.959 0.100 0.300 -0.201 0.000 3.599 0.028 H102 #27 C8 #11 2.641 0.576 0.991 -0.415 0.000 3.599 0.028 H102 #27 C11 #14 2.652 0.548 0.952 -0.405 0.000 3.599 0.028 H102 #27 H81 #20 2.203 0.388 0.687 -0.298 0.000 2.970 0.022 H102 #27 H83 #22 2.385 0.120 0.299 -0.179 0.000 2.970 0.022 H103 #28 N4 #4 3.767 -0.027 0.014 -0.041 0.000 3.563 0.030 H103 #28 C71 #9 3.399 -0.024 0.058 -0.081 0.000 3.599 0.028 H103 #28 C11 #14 2.677 0.487 0.868 -0.381 0.000 3.599 0.028 H111 #29 S1 #1 4.063 -0.043 0.029 -0.072 0.000 3.929 0.044 H111 #29 C71 #9 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H111 #29 C10 #13 2.609 0.667 1.116 -0.449 0.000 3.599 0.028 H111 #29 H102 #27 2.906 -0.021 0.029 -0.050 0.000 2.970 0.022 H111 #29 H103 #28 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H112 #30 S1 #1 3.871 -0.044 0.054 -0.098 0.000 3.929 0.044 H112 #30 C7 #8 3.053 0.047 0.210 -0.164 0.000 3.599 0.028 H112 #30 C71 #9 2.845 0.204 0.463 -0.258 0.000 3.599 0.028 H112 #30 C8 #11 2.915 0.134 0.354 -0.221 0.000 3.599 0.028 H112 #30 C9 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H112 #30 C10 #13 2.734 0.369 0.702 -0.333 0.000 3.599 0.028 H112 #30 H83 #22 2.138 0.558 0.920 -0.361 0.000 2.970 0.022 H112 #30 H91 #23 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H112 #30 H102 #27 2.533 0.030 0.152 -0.121 0.000 2.970 0.022 H113 #31 S1 #1 2.793 1.327 2.134 -0.807 0.000 3.929 0.044 H113 #31 C7 #8 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H113 #31 C71 #9 2.724 0.387 0.729 -0.341 0.000 3.599 0.028 H113 #31 C9 #12 3.533 -0.028 0.036 -0.063 0.000 3.599 0.028 H113 #31 C10 #13 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H113 #31 H91 #23 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENJOX : N,N-DIMETHYL-N'-(1-METHYL-1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)P 9909908411 MOL halgren O E = 2.1964 G = 6.01E-07 MMFF94S New Structure Name/Conformational Index: FENJOX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 3 N3 #3 9 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 N10 #10 10 C11 #11 3 S11 #12 16 N12 #13 10 C13 #14 1 C14 #15 1 H41 #16 5 H51 #17 5 H52 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H10 #27 28 H131 #28 5 H132 #29 5 H133 #30 5 H141 #31 5 H142 #32 5 H143 #33 5 H1 #34 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 C=N N3 #3 N=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR N10 #10 NC=S C11 #11 C=SN S11 #12 S=C N12 #13 NC=S C13 #14 CR C14 #15 CR H41 #16 HC H51 #17 HC H52 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H10 #27 HNCS H131 #28 HC H132 #29 HC H133 #30 HC H141 #31 HC H142 #32 HC H143 #33 HC H1 #34 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 C2 #2 0.530 N3 #3 -0.696 C4 #4 0.246 C5 #5 0.230 C6 #6 0.361 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 -0.730 C11 #11 0.500 S11 #12 -0.380 N12 #13 -0.660 C13 #14 0.300 C14 #15 0.300 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.370 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 S11 #12 0.000 N12 #13 0.000 C13 #14 0.000 C14 #15 0.000 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.19640 Bond Stretching 4.06850 Angle Bending 11.65577 Out-of-Plane Bending 0.04513 Stretch-Bend 1.15230 Bond Torsion Rotatable Bonds 2.84190 Ring Bonds -0.49694 Total Torsion 2.34496 Nonbonded vdW Repulsion 66.83013 vdW Attraction -38.81457 Net vdW 28.01556 Electrostatic -45.08582 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 ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 3 0 1.754 1.748 0.006 0.009 3.536 S1 #1 C5 #5 15 1 0 1.799 1.805 -0.006 0.007 2.893 C2 #2 N3 #3 3 9 0 1.302 1.290 0.012 0.097 10.077 C2 #2 C6 #6 3 1 0 1.553 1.492 0.061 1.006 4.190 N3 #3 C4 #4 9 1 0 1.478 1.458 0.020 0.125 4.763 C4 #4 C5 #5 1 1 0 1.518 1.508 0.010 0.032 4.258 C4 #4 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H1 #34 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #5 H51 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #5 H52 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 C7 #7 1 1 0 1.547 1.508 0.039 0.426 4.258 C6 #6 C9 #9 1 1 0 1.537 1.508 0.029 0.245 4.258 C6 #6 N10 #10 1 10 0 1.493 1.436 0.057 0.981 4.664 C7 #7 C8 #8 1 1 0 1.526 1.508 0.018 0.097 4.258 C7 #7 H71 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H72 #20 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #8 H81 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H82 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H83 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H91 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 H92 #25 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #9 H93 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 N10 #10 C11 #11 10 3 0 1.376 1.369 0.007 0.019 5.829 N10 #10 H10 #27 10 28 0 1.015 1.015 0.000 0.000 6.663 C11 #11 S11 #12 3 16 0 1.678 1.665 0.013 0.057 4.735 C11 #11 N12 #13 3 10 0 1.405 1.369 0.036 0.511 5.829 N12 #13 C13 #14 10 1 0 1.462 1.436 0.026 0.220 4.664 N12 #13 C14 #15 10 1 0 1.462 1.436 0.026 0.209 4.664 C13 #14 H131 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C13 #14 H132 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #14 H133 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #15 H141 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #15 H142 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #15 H143 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.0685 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 3 15 1 0 89.957 97.326 -7.369 1.659 1.325 S1 C2 #2 N3 15 3 9 0 116.729 119.679 -2.950 0.202 1.036 S1 C2 #2 C6 15 3 1 0 121.016 113.612 7.404 1.167 1.024 N3 C2 #2 C6 9 3 1 0 122.254 119.788 2.466 0.128 0.978 C2 N3 #3 C4 3 9 1 0 109.498 106.409 3.089 0.180 0.878 N3 C4 #4 C5 9 1 1 0 110.034 108.194 1.840 0.083 1.136 N3 C4 #4 H41 9 1 5 0 109.512 109.894 -0.382 0.002 0.733 N3 C4 #4 H1 9 1 5 0 108.889 109.894 -1.005 0.016 0.733 C5 C4 #4 H41 1 1 5 0 110.012 110.549 -0.537 0.004 0.636 C5 C4 #4 H1 1 1 5 0 111.182 110.549 0.633 0.006 0.636 H41 C4 #4 H1 5 1 5 0 107.153 108.836 -1.683 0.032 0.516 S1 C5 #5 C4 15 1 1 0 102.389 107.397 -5.008 0.423 0.743 S1 C5 #5 H51 15 1 5 0 109.045 109.609 -0.564 0.004 0.576 S1 C5 #5 H52 15 1 5 0 112.447 109.609 2.838 0.100 0.576 C4 C5 #5 H51 1 1 5 0 110.950 110.549 0.401 0.002 0.636 C4 C5 #5 H52 1 1 5 0 112.500 110.549 1.951 0.052 0.636 H51 C5 #5 H52 5 1 5 0 109.333 108.836 0.497 0.003 0.516 C2 C6 #6 C7 3 1 1 0 109.680 107.517 2.163 0.079 0.777 C2 C6 #6 C9 3 1 1 0 108.196 107.517 0.679 0.008 0.777 C2 C6 #6 N10 3 1 10 0 103.682 102.655 1.027 0.015 0.634 C7 C6 #6 C9 1 1 1 0 111.457 109.608 1.849 0.063 0.851 C7 C6 #6 N10 1 1 10 0 112.962 109.960 3.002 0.203 1.050 C9 C6 #6 N10 1 1 10 0 110.486 109.960 0.526 0.006 1.050 C6 C7 #7 C8 1 1 1 0 114.424 109.608 4.816 0.418 0.851 C6 C7 #7 H71 1 1 5 0 110.625 110.549 0.076 0.000 0.636 C6 C7 #7 H72 1 1 5 0 110.047 110.549 -0.502 0.004 0.636 C8 C7 #7 H71 1 1 5 0 108.199 110.549 -2.350 0.078 0.636 C8 C7 #7 H72 1 1 5 0 108.039 110.549 -2.510 0.089 0.636 H71 C7 #7 H72 5 1 5 0 105.051 108.836 -3.785 0.166 0.516 C7 C8 #8 H81 1 1 5 0 111.633 110.549 1.084 0.016 0.636 C7 C8 #8 H82 1 1 5 0 111.636 110.549 1.087 0.016 0.636 C7 C8 #8 H83 1 1 5 0 109.801 110.549 -0.748 0.008 0.636 H81 C8 #8 H82 5 1 5 0 108.429 108.836 -0.407 0.002 0.516 H81 C8 #8 H83 5 1 5 0 107.582 108.836 -1.254 0.018 0.516 H82 C8 #8 H83 5 1 5 0 107.593 108.836 -1.243 0.018 0.516 C6 C9 #9 H91 1 1 5 0 111.842 110.549 1.293 0.023 0.636 C6 C9 #9 H92 1 1 5 0 110.934 110.549 0.385 0.002 0.636 C6 C9 #9 H93 1 1 5 0 112.467 110.549 1.918 0.051 0.636 H91 C9 #9 H92 5 1 5 0 107.454 108.836 -1.382 0.022 0.516 H91 C9 #9 H93 5 1 5 0 106.460 108.836 -2.376 0.065 0.516 H92 C9 #9 H93 5 1 5 0 107.397 108.836 -1.439 0.024 0.516 C6 N10 #10 C11 1 10 3 0 133.635 119.600 14.035 3.198 0.821 C6 N10 #10 H10 1 10 28 0 111.134 120.066 -8.932 1.026 0.552 C11 N10 #10 H10 3 10 28 0 114.944 120.277 -5.333 0.372 0.575 N10 C11 #11 S11 10 3 16 0 124.254 123.150 1.104 0.027 1.005 N10 C11 #11 N12 10 3 10 0 112.711 114.923 -2.212 0.176 1.612 S11 C11 #11 N12 16 3 10 0 123.035 123.150 -0.115 0.000 1.005 C11 N12 #13 C13 3 10 1 0 122.364 119.600 2.764 0.135 0.821 C11 N12 #13 C14 3 10 1 0 123.041 119.600 3.441 0.208 0.821 C13 N12 #13 C14 1 10 1 0 114.437 117.909 -3.472 0.302 1.117 N12 C13 #14 H131 10 1 5 0 112.206 107.646 4.560 0.327 0.740 N12 C13 #14 H132 10 1 5 0 108.607 107.646 0.961 0.015 0.740 N12 C13 #14 H133 10 1 5 0 109.019 107.646 1.373 0.030 0.740 H131 C13 #14 H132 5 1 5 0 109.676 108.836 0.840 0.008 0.516 H131 C13 #14 H133 5 1 5 0 107.871 108.836 -0.965 0.011 0.516 H132 C13 #14 H133 5 1 5 0 109.428 108.836 0.592 0.004 0.516 N12 C14 #15 H141 10 1 5 0 108.489 107.646 0.843 0.011 0.740 N12 C14 #15 H142 10 1 5 0 111.826 107.646 4.180 0.275 0.740 N12 C14 #15 H143 10 1 5 0 109.317 107.646 1.671 0.045 0.740 H141 C14 #15 H142 5 1 5 0 109.922 108.836 1.086 0.013 0.516 H141 C14 #15 H143 5 1 5 0 109.485 108.836 0.649 0.005 0.516 H142 C14 #15 H143 5 1 5 0 107.778 108.836 -1.058 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 11.6558 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 3 15 1 0 89.957 -7.369 0.006 -0.034 0.300 C5 S1 #1 C2 1 15 3 0 89.957 -7.369 -0.006 0.033 0.300 S1 C2 #2 N3 15 3 9 0 116.729 -2.950 0.006 -0.022 0.500 N3 C2 #2 S1 9 3 15 0 116.729 -2.950 0.012 -0.026 0.300 S1 C2 #2 C6 15 3 1 0 121.016 7.404 0.006 0.056 0.500 C6 C2 #2 S1 1 3 15 0 121.016 7.404 0.061 0.342 0.300 N3 C2 #2 C6 9 3 1 0 122.254 2.466 0.012 0.022 0.300 C6 C2 #2 N3 1 3 9 0 122.254 2.466 0.061 0.114 0.300 C2 N3 #3 C4 3 9 1 0 109.498 3.089 0.012 0.053 0.580 C4 N3 #3 C2 1 9 3 0 109.498 3.089 0.020 0.049 0.326 N3 C4 #4 C5 9 1 1 0 110.034 1.840 0.020 0.027 0.300 C5 C4 #4 N3 1 1 9 0 110.034 1.840 0.010 0.014 0.300 N3 C4 #4 H41 9 1 5 0 109.512 -0.382 0.020 -0.008 0.418 H41 C4 #4 N3 5 1 9 0 109.512 -0.382 0.002 0.000 0.040 N3 C4 #4 H1 9 1 5 0 108.889 -1.005 0.020 -0.021 0.418 H1 C4 #4 N3 5 1 9 0 108.889 -1.005 0.004 0.000 0.040 C5 C4 #4 H41 1 1 5 0 110.012 -0.537 0.010 -0.003 0.227 H41 C4 #4 C5 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 C5 C4 #4 H1 1 1 5 0 111.182 0.633 0.010 0.004 0.227 H1 C4 #4 C5 5 1 1 0 111.182 0.633 0.004 0.000 0.070 H41 C4 #4 H1 5 1 5 0 107.153 -1.683 0.002 -0.001 0.115 H1 C4 #4 H41 5 1 5 0 107.153 -1.683 0.004 -0.002 0.115 S1 C5 #5 C4 15 1 1 0 102.389 -5.008 -0.006 0.016 0.217 C4 C5 #5 S1 1 1 15 0 102.389 -5.008 0.010 -0.018 0.139 S1 C5 #5 H51 15 1 5 0 109.045 -0.564 -0.006 0.002 0.255 H51 C5 #5 S1 5 1 15 0 109.045 -0.564 0.001 0.000 0.018 S1 C5 #5 H52 15 1 5 0 112.447 2.838 -0.006 -0.011 0.255 H52 C5 #5 S1 5 1 15 0 112.447 2.838 0.000 0.000 0.018 C4 C5 #5 H51 1 1 5 0 110.950 0.401 0.010 0.002 0.227 H51 C5 #5 C4 5 1 1 0 110.950 0.401 0.001 0.000 0.070 C4 C5 #5 H52 1 1 5 0 112.500 1.951 0.010 0.011 0.227 H52 C5 #5 C4 5 1 1 0 112.500 1.951 0.000 0.000 0.070 H51 C5 #5 H52 5 1 5 0 109.333 0.497 0.001 0.000 0.115 H52 C5 #5 H51 5 1 5 0 109.333 0.497 0.000 0.000 0.115 C2 C6 #6 C7 3 1 1 0 109.680 2.163 0.061 0.031 0.092 C7 C6 #6 C2 1 1 3 0 109.680 2.163 0.039 0.044 0.211 C2 C6 #6 C9 3 1 1 0 108.196 0.679 0.061 0.010 0.092 C9 C6 #6 C2 1 1 3 0 108.196 0.679 0.029 0.010 0.211 C2 C6 #6 N10 3 1 10 0 103.682 1.027 0.061 0.006 0.038 N10 C6 #6 C2 10 1 3 0 103.682 1.027 0.057 0.029 0.195 C7 C6 #6 C9 1 1 1 0 111.457 1.849 0.039 0.037 0.206 C9 C6 #6 C7 1 1 1 0 111.457 1.849 0.029 0.028 0.206 C7 C6 #6 N10 1 1 10 0 112.962 3.002 0.039 0.055 0.187 N10 C6 #6 C7 10 1 1 0 112.962 3.002 0.057 0.146 0.338 C9 C6 #6 N10 1 1 10 0 110.486 0.526 0.029 0.007 0.187 N10 C6 #6 C9 10 1 1 0 110.486 0.526 0.057 0.026 0.338 C6 C7 #7 C8 1 1 1 0 114.424 4.816 0.039 0.097 0.206 C8 C7 #7 C6 1 1 1 0 114.424 4.816 0.018 0.045 0.206 C6 C7 #7 H71 1 1 5 0 110.625 0.076 0.039 0.002 0.227 H71 C7 #7 C6 5 1 1 0 110.625 0.076 0.001 0.000 0.070 C6 C7 #7 H72 1 1 5 0 110.047 -0.502 0.039 -0.011 0.227 H72 C7 #7 C6 5 1 1 0 110.047 -0.502 0.004 0.000 0.070 C8 C7 #7 H71 1 1 5 0 108.199 -2.350 0.018 -0.024 0.227 H71 C7 #7 C8 5 1 1 0 108.199 -2.350 0.001 -0.001 0.070 C8 C7 #7 H72 1 1 5 0 108.039 -2.510 0.018 -0.026 0.227 H72 C7 #7 C8 5 1 1 0 108.039 -2.510 0.004 -0.002 0.070 H71 C7 #7 H72 5 1 5 0 105.051 -3.785 0.001 -0.001 0.115 H72 C7 #7 H71 5 1 5 0 105.051 -3.785 0.004 -0.004 0.115 C7 C8 #8 H81 1 1 5 0 111.633 1.084 0.018 0.011 0.227 H81 C8 #8 C7 5 1 1 0 111.633 1.084 0.001 0.000 0.070 C7 C8 #8 H82 1 1 5 0 111.636 1.087 0.018 0.011 0.227 H82 C8 #8 C7 5 1 1 0 111.636 1.087 0.001 0.000 0.070 C7 C8 #8 H83 1 1 5 0 109.801 -0.748 0.018 -0.008 0.227 H83 C8 #8 C7 5 1 1 0 109.801 -0.748 0.002 0.000 0.070 H81 C8 #8 H82 5 1 5 0 108.429 -0.407 0.001 0.000 0.115 H82 C8 #8 H81 5 1 5 0 108.429 -0.407 0.001 0.000 0.115 H81 C8 #8 H83 5 1 5 0 107.582 -1.254 0.001 0.000 0.115 H83 C8 #8 H81 5 1 5 0 107.582 -1.254 0.002 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 107.593 -1.243 0.001 0.000 0.115 H83 C8 #8 H82 5 1 5 0 107.593 -1.243 0.002 -0.001 0.115 C6 C9 #9 H91 1 1 5 0 111.842 1.293 0.029 0.021 0.227 H91 C9 #9 C6 5 1 1 0 111.842 1.293 0.002 0.001 0.070 C6 C9 #9 H92 1 1 5 0 110.934 0.385 0.029 0.006 0.227 H92 C9 #9 C6 5 1 1 0 110.934 0.385 0.004 0.000 0.070 C6 C9 #9 H93 1 1 5 0 112.467 1.918 0.029 0.032 0.227 H93 C9 #9 C6 5 1 1 0 112.467 1.918 0.000 0.000 0.070 H91 C9 #9 H92 5 1 5 0 107.454 -1.382 0.002 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.454 -1.382 0.004 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 106.460 -2.376 0.002 -0.002 0.115 H93 C9 #9 H91 5 1 5 0 106.460 -2.376 0.000 0.000 0.115 H92 C9 #9 H93 5 1 5 0 107.397 -1.439 0.004 -0.002 0.115 H93 C9 #9 H92 5 1 5 0 107.397 -1.439 0.000 0.000 0.115 C6 N10 #10 C11 1 10 3 0 133.635 14.035 0.057 -0.042 -0.021 C11 N10 #10 C6 3 10 1 0 133.635 14.035 0.007 0.081 0.340 C6 N10 #10 H10 1 10 28 0 111.134 -8.932 0.057 -0.199 0.155 H10 N10 #10 C6 28 10 1 0 111.134 -8.932 0.000 0.000 -0.051 C11 N10 #10 H10 3 10 28 0 114.944 -5.333 0.007 -0.012 0.137 H10 N10 #10 C11 28 10 3 0 114.944 -5.333 0.000 0.000 0.066 N10 C11 #11 S11 10 3 16 0 124.254 1.104 0.007 0.006 0.300 S11 C11 #11 N10 16 3 10 0 124.254 1.104 0.013 0.018 0.500 N10 C11 #11 N12 10 3 10 0 112.711 -2.212 0.007 -0.039 1.050 N12 C11 #11 N10 10 3 10 0 112.711 -2.212 0.036 -0.211 1.050 S11 C11 #11 N12 16 3 10 0 123.035 -0.115 0.013 -0.002 0.500 N12 C11 #11 S11 10 3 16 0 123.035 -0.115 0.036 -0.003 0.300 C11 N12 #13 C13 3 10 1 0 122.364 2.764 0.036 0.085 0.340 C13 N12 #13 C11 1 10 3 0 122.364 2.764 0.026 -0.004 -0.021 C11 N12 #13 C14 3 10 1 0 123.041 3.441 0.036 0.106 0.340 C14 N12 #13 C11 1 10 3 0 123.041 3.441 0.026 -0.005 -0.021 C13 N12 #13 C14 1 10 1 0 114.437 -3.472 0.026 -0.014 0.063 C14 N12 #13 C13 1 10 1 0 114.437 -3.472 0.026 -0.014 0.063 N12 C13 #14 H131 10 1 5 0 112.206 4.560 0.026 0.079 0.261 H131 C13 #14 N12 5 1 10 0 112.206 4.560 -0.001 0.000 0.043 N12 C13 #14 H132 10 1 5 0 108.607 0.961 0.026 0.017 0.261 H132 C13 #14 N12 5 1 10 0 108.607 0.961 0.001 0.000 0.043 N12 C13 #14 H133 10 1 5 0 109.019 1.373 0.026 0.024 0.261 H133 C13 #14 N12 5 1 10 0 109.019 1.373 0.002 0.000 0.043 H131 C13 #14 H132 5 1 5 0 109.676 0.840 -0.001 0.000 0.115 H132 C13 #14 H131 5 1 5 0 109.676 0.840 0.001 0.000 0.115 H131 C13 #14 H133 5 1 5 0 107.871 -0.965 -0.001 0.000 0.115 H133 C13 #14 H131 5 1 5 0 107.871 -0.965 0.002 0.000 0.115 H132 C13 #14 H133 5 1 5 0 109.428 0.592 0.001 0.000 0.115 H133 C13 #14 H132 5 1 5 0 109.428 0.592 0.002 0.000 0.115 N12 C14 #15 H141 10 1 5 0 108.489 0.843 0.026 0.014 0.261 H141 C14 #15 N12 5 1 10 0 108.489 0.843 0.001 0.000 0.043 N12 C14 #15 H142 10 1 5 0 111.826 4.180 0.026 0.070 0.261 H142 C14 #15 N12 5 1 10 0 111.826 4.180 0.000 0.000 0.043 N12 C14 #15 H143 10 1 5 0 109.317 1.671 0.026 0.028 0.261 H143 C14 #15 N12 5 1 10 0 109.317 1.671 0.002 0.000 0.043 H141 C14 #15 H142 5 1 5 0 109.922 1.086 0.001 0.000 0.115 H142 C14 #15 H141 5 1 5 0 109.922 1.086 0.000 0.000 0.115 H141 C14 #15 H143 5 1 5 0 109.485 0.649 0.001 0.000 0.115 H143 C14 #15 H141 5 1 5 0 109.485 0.649 0.002 0.000 0.115 H142 C14 #15 H143 5 1 5 0 107.778 -1.058 0.000 0.000 0.115 H143 C14 #15 H142 5 1 5 0 107.778 -1.058 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1523 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 C6 #6 15 3 9 1 0.399 0.000 0.130 S1 C2 C6 N3 #3 15 3 1 9 -0.416 0.000 0.130 N3 C2 C6 S1 #1 9 3 1 15 0.422 0.001 0.130 C6 N10 C11 H10 #27 1 10 3 28 6.194 0.013 0.015 C6 N10 H10 C11 #11 1 10 28 3 -4.803 0.008 0.015 C11 N10 H10 C6 #6 3 10 28 1 4.941 0.008 0.015 N10 C11 S11 N12 #13 10 3 16 10 0.000 0.000 0.130 N10 C11 N12 S11 #12 10 3 10 16 0.000 0.000 0.130 S11 C11 N12 N10 #10 16 3 10 10 0.000 0.000 0.130 C11 N12 C13 C14 #15 3 10 1 1 -4.041 0.005 0.015 C11 N12 C14 C13 #14 3 10 1 1 4.072 0.005 0.015 C13 N12 C14 C11 #11 1 10 1 3 -3.749 0.005 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0451 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 15 3 9 1 5 3.508 0.045 0.000 12.000 0.000 S1 C2 #2 C6 #6 C7 15 3 1 1 0 -62.539 0.316 0.000 0.400 0.300 S1 C2 #2 C6 #6 C9 15 3 1 1 0 59.231 0.295 0.000 0.400 0.300 S1 C2 #2 C6 #6 N10 15 3 1 10 0 176.564 0.004 0.000 0.400 0.300 S1 C5 #5 C4 #4 N3 15 1 1 9 5 34.922 0.479 0.200 -0.800 1.500 S1 C5 #5 C4 #4 H41 15 1 1 5 0 155.663 0.071 1.142 -0.644 0.367 S1 C5 #5 C4 #4 H1 15 1 1 5 0 -85.799 0.116 1.142 -0.644 0.367 C2 S1 #1 C5 #5 C4 3 15 1 1 5 -27.274 0.192 0.000 0.000 0.336 C2 S1 #1 C5 #5 H51 3 15 1 5 0 90.313 0.203 0.000 0.000 0.400 C2 S1 #1 C5 #5 H52 3 15 1 5 0 -148.250 0.218 0.000 0.000 0.400 C2 N3 #3 C4 #4 C5 3 9 1 1 5 -25.985 0.000 0.000 0.000 0.000 C2 N3 #3 C4 #4 H41 3 9 1 5 0 -147.027 -0.286 0.204 -0.335 -0.352 C2 N3 #3 C4 #4 H1 3 9 1 5 0 96.105 -0.471 0.204 -0.335 -0.352 C2 C6 #6 C7 #7 C8 3 1 1 1 0 -62.475 -0.074 0.066 -0.156 0.143 C2 C6 #6 C7 #7 H71 3 1 1 5 0 175.017 0.000 -0.256 0.058 0.000 C2 C6 #6 C7 #7 H72 3 1 1 5 0 59.378 -0.150 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H91 3 1 1 5 0 -63.471 -0.139 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H92 3 1 1 5 0 56.483 -0.158 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H93 3 1 1 5 0 176.788 0.000 -0.256 0.058 0.000 C2 C6 #6 N10 #10 C11 3 1 10 3 0 -177.858 0.003 3.219 -2.699 1.875 C2 C6 #6 N10 #10 H10 3 1 10 28 0 8.785 0.524 0.207 0.461 0.324 N3 C2 #2 S1 #1 C5 9 3 15 1 5 15.553 0.102 0.000 1.423 0.000 N3 C2 #2 C6 #6 C7 9 3 1 1 0 117.953 0.611 0.000 0.400 0.300 N3 C2 #2 C6 #6 C9 9 3 1 1 0 -120.277 0.598 0.000 0.400 0.300 N3 C2 #2 C6 #6 N10 9 3 1 10 0 -2.944 0.299 0.000 0.400 0.300 N3 C4 #4 C5 #5 H51 9 1 1 5 0 -81.299 0.084 0.000 0.000 0.300 N3 C4 #4 C5 #5 H52 9 1 1 5 0 155.861 0.105 0.000 0.000 0.300 C4 N3 #3 C2 #2 C6 1 9 3 1 0 -176.964 0.045 0.000 16.000 0.000 C5 S1 #1 C2 #2 C6 1 15 3 1 0 -163.981 0.108 0.000 1.423 0.000 C6 C7 #7 C8 #8 H81 1 1 1 5 0 -61.183 -0.010 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H82 1 1 1 5 0 60.362 0.002 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H83 1 1 1 5 0 179.598 0.000 0.639 -0.630 0.264 C6 N10 #10 C11 #11 S11 1 10 3 16 0 -6.248 0.071 0.000 6.000 0.000 C6 N10 #10 C11 #11 N12 1 10 3 10 0 173.730 0.072 0.000 6.000 0.000 C7 C6 #6 C9 #9 H91 1 1 1 5 0 57.200 0.049 0.639 -0.630 0.264 C7 C6 #6 C9 #9 H92 1 1 1 5 0 177.153 0.000 0.639 -0.630 0.264 C7 C6 #6 C9 #9 H93 1 1 1 5 0 -62.542 -0.028 0.639 -0.630 0.264 C7 C6 #6 N10 #10 C11 1 1 10 3 0 63.485 -0.170 -0.884 0.578 0.818 C7 C6 #6 N10 #10 H10 1 1 10 28 0 -109.872 0.234 0.750 -0.404 0.369 C8 C7 #7 C6 #6 C9 1 1 1 1 0 177.729 0.002 0.103 0.681 0.332 C8 C7 #7 C6 #6 N10 1 1 1 10 0 52.635 0.011 0.000 0.000 0.300 C9 C6 #6 C7 #7 H71 1 1 1 5 0 55.221 0.081 0.639 -0.630 0.264 C9 C6 #6 C7 #7 H72 1 1 1 5 0 -60.418 0.001 0.639 -0.630 0.264 C9 C6 #6 N10 #10 C11 1 1 10 3 0 -62.134 -0.194 -0.884 0.578 0.818 C9 C6 #6 N10 #10 H10 1 1 10 28 0 124.509 0.252 0.750 -0.404 0.369 N10 C6 #6 C7 #7 H71 10 1 1 5 0 -69.873 0.027 0.000 0.000 0.418 N10 C6 #6 C7 #7 H72 10 1 1 5 0 174.488 0.009 0.000 0.000 0.418 N10 C6 #6 C9 #9 H91 10 1 1 5 0 -176.337 0.004 0.000 0.000 0.418 N10 C6 #6 C9 #9 H92 10 1 1 5 0 -56.384 0.004 0.000 0.000 0.418 N10 C6 #6 C9 #9 H93 10 1 1 5 0 63.921 0.004 0.000 0.000 0.418 N10 C11 #11 N12 #13 C13 10 3 10 1 0 160.190 0.689 0.000 6.000 0.000 N10 C11 #11 N12 #13 C14 10 3 10 1 0 -24.632 1.042 0.000 6.000 0.000 C11 N12 #13 C13 #14 H131 3 10 1 5 0 -23.504 -2.039 -2.334 1.517 -0.065 C11 N12 #13 C13 #14 H132 3 10 1 5 0 97.907 0.436 -2.334 1.517 -0.065 C11 N12 #13 C13 #14 H133 3 10 1 5 0 -142.931 0.271 -2.334 1.517 -0.065 C11 N12 #13 C14 #15 H141 3 10 1 5 0 101.642 0.473 -2.334 1.517 -0.065 C11 N12 #13 C14 #15 H142 3 10 1 5 0 -19.754 -2.141 -2.334 1.517 -0.065 C11 N12 #13 C14 #15 H143 3 10 1 5 0 -139.024 0.316 -2.334 1.517 -0.065 S11 C11 #11 N10 #10 H10 16 3 10 28 0 166.917 0.307 0.000 6.000 0.000 S11 C11 #11 N12 #13 C13 16 3 10 1 0 -19.831 0.691 0.000 6.000 0.000 S11 C11 #11 N12 #13 C14 16 3 10 1 0 155.347 1.044 0.000 6.000 0.000 N12 C11 #11 N10 #10 H10 10 3 10 28 0 -13.105 1.303 0.000 3.706 1.254 C13 N12 #13 C14 #15 H141 1 10 1 5 0 -82.831 0.224 0.000 0.000 0.706 C13 N12 #13 C14 #15 H142 1 10 1 5 0 155.773 0.248 0.000 0.000 0.706 C13 N12 #13 C14 #15 H143 1 10 1 5 0 36.503 0.235 0.000 0.000 0.706 C14 N12 #13 C13 #14 H131 1 10 1 5 0 160.936 0.162 0.000 0.000 0.706 C14 N12 #13 C13 #14 H132 1 10 1 5 0 -77.654 0.140 0.000 0.000 0.706 C14 N12 #13 C13 #14 H133 1 10 1 5 0 41.509 0.153 0.000 0.000 0.706 H41 C4 #4 C5 #5 H51 5 1 1 5 0 39.442 -0.225 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H52 5 1 1 5 0 -83.397 -1.106 0.284 -1.386 0.314 H51 C5 #5 C4 #4 H1 5 1 1 5 0 157.980 -0.091 0.284 -1.386 0.314 H52 C5 #5 C4 #4 H1 5 1 1 5 0 35.141 -0.086 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H81 5 1 1 5 0 62.633 -0.884 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H82 5 1 1 5 0 -175.822 -0.003 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H83 5 1 1 5 0 -56.586 -0.743 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H81 5 1 1 5 0 175.872 -0.003 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H82 5 1 1 5 0 -62.583 -0.883 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H83 5 1 1 5 0 56.652 -0.745 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.3450 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -14.228 28.016 66.830 -38.815 -45.086 2.842 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C4 #4 3.769 -0.062 0.118 -0.181 5.793 3.938 0.068 C6 #6 C5 #5 4.016 -0.067 0.053 -0.119 5.087 3.938 0.068 C7 #7 S1 #1 3.351 0.734 1.809 -1.076 0.000 4.180 0.128 C7 #7 N3 #3 3.536 -0.036 0.212 -0.248 0.000 3.867 0.069 C8 #8 S1 #1 3.968 -0.113 0.247 -0.360 0.000 4.180 0.128 C8 #8 C2 #2 3.080 0.636 1.329 -0.692 0.000 3.961 0.068 C8 #8 N3 #3 3.669 -0.061 0.135 -0.195 0.000 3.867 0.069 C9 #9 S1 #1 3.282 1.035 2.264 -1.229 0.000 4.180 0.128 C9 #9 N3 #3 3.522 -0.032 0.223 -0.255 0.000 3.867 0.069 C9 #9 C5 #5 4.485 -0.045 0.012 -0.058 0.000 3.938 0.068 C9 #9 C8 #8 3.932 -0.068 0.069 -0.137 0.000 3.938 0.068 N10 #10 S1 #1 4.076 -0.128 0.170 -0.298 16.349 4.162 0.130 N10 #10 N3 #3 2.625 3.268 4.942 -1.674 47.303 3.841 0.072 N10 #10 C4 #4 4.099 -0.065 0.039 -0.103 -14.375 3.914 0.070 N10 #10 C8 #8 3.020 0.735 1.485 -0.750 0.000 3.914 0.070 C11 #11 C2 #2 3.764 -0.058 0.139 -0.196 17.304 3.984 0.068 C11 #11 N3 #3 3.933 -0.068 0.060 -0.129 -29.011 3.892 0.069 C11 #11 C7 #7 3.321 0.154 0.580 -0.426 0.000 3.961 0.068 C11 #11 C8 #8 3.726 -0.055 0.147 -0.202 0.000 3.961 0.068 C11 #11 C9 #9 3.257 0.240 0.724 -0.483 0.000 3.961 0.068 S11 #12 C2 #2 4.821 -0.094 0.035 -0.129 -13.729 4.387 0.120 S11 #12 C6 #6 3.367 1.277 2.561 -1.283 -10.000 4.372 0.118 S11 #12 C7 #7 3.540 0.567 1.497 -0.931 0.000 4.372 0.118 S11 #12 C8 #8 4.154 -0.104 0.226 -0.330 0.000 4.372 0.118 S11 #12 C9 #9 3.578 0.462 1.331 -0.869 0.000 4.372 0.118 N12 #13 N3 #3 4.359 -0.049 0.014 -0.063 34.608 3.841 0.072 N12 #13 C6 #6 3.785 -0.067 0.107 -0.174 -15.481 3.914 0.070 N12 #13 C9 #9 4.438 -0.048 0.014 -0.061 0.000 3.914 0.070 C13 #14 N10 #10 3.671 -0.056 0.157 -0.212 -14.663 3.914 0.070 C13 #14 S11 #12 3.140 3.131 5.136 -2.005 -8.902 4.372 0.118 C14 #15 C2 #2 4.535 -0.044 0.012 -0.056 11.520 3.961 0.068 C14 #15 N3 #3 3.958 -0.068 0.051 -0.119 -17.307 3.867 0.069 C14 #15 C6 #6 4.198 -0.060 0.030 -0.089 8.471 3.938 0.068 C14 #15 N10 #10 2.785 2.064 3.323 -1.260 -19.249 3.914 0.070 C14 #15 S11 #12 4.041 -0.077 0.318 -0.395 -6.943 4.372 0.118 H41 #16 S1 #1 3.555 -0.016 0.155 -0.171 0.000 3.929 0.044 H41 #16 C2 #2 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H51 #17 C2 #2 2.968 0.111 0.315 -0.204 0.000 3.633 0.027 H51 #17 N3 #3 2.895 0.091 0.301 -0.210 0.000 3.489 0.031 H51 #17 H41 #16 2.387 0.118 0.296 -0.178 0.000 2.970 0.022 H52 #18 C2 #2 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027 H52 #18 N3 #3 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031 H52 #18 H41 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H71 #19 S1 #1 4.326 -0.035 0.013 -0.047 0.000 3.929 0.044 H71 #19 C2 #2 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027 H71 #19 C9 #9 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H71 #19 N10 #10 2.880 0.147 0.384 -0.237 0.000 3.563 0.030 H71 #19 C11 #11 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H71 #19 S11 #12 2.916 1.320 2.073 -0.753 0.000 4.159 0.038 H72 #20 S1 #1 2.948 0.691 1.263 -0.572 0.000 3.929 0.044 H72 #20 C2 #2 2.766 0.350 0.672 -0.321 0.000 3.633 0.027 H72 #20 C9 #9 2.798 0.264 0.551 -0.287 0.000 3.599 0.028 H72 #20 N10 #10 3.471 -0.029 0.041 -0.070 0.000 3.563 0.030 H72 #20 S11 #12 4.480 -0.032 0.015 -0.047 0.000 4.159 0.038 H81 #21 C2 #2 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027 H81 #21 C6 #6 2.870 0.176 0.420 -0.244 0.000 3.599 0.028 H81 #21 N10 #10 2.731 0.343 0.676 -0.333 0.000 3.563 0.030 H81 #21 C11 #11 3.143 0.023 0.164 -0.141 0.000 3.633 0.027 H81 #21 S11 #12 3.673 0.007 0.178 -0.171 0.000 4.159 0.038 H81 #21 H71 #19 2.510 0.040 0.168 -0.129 0.000 2.970 0.022 H81 #21 H72 #20 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #22 S1 #1 3.478 0.005 0.202 -0.197 0.000 3.929 0.044 H82 #22 C2 #2 2.764 0.353 0.676 -0.323 0.000 3.633 0.027 H82 #22 N3 #3 3.160 -0.012 0.107 -0.119 0.000 3.489 0.031 H82 #22 C4 #4 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028 H82 #22 C6 #6 2.864 0.183 0.430 -0.247 0.000 3.599 0.028 H82 #22 N10 #10 3.359 -0.025 0.063 -0.087 0.000 3.563 0.030 H82 #22 H71 #19 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022 H82 #22 H72 #20 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H83 #23 C6 #6 3.519 -0.028 0.037 -0.065 0.000 3.599 0.028 H83 #23 H71 #19 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H83 #23 H72 #20 2.444 0.075 0.229 -0.153 0.000 2.970 0.022 H91 #24 S1 #1 2.927 0.757 1.355 -0.598 0.000 3.929 0.044 H91 #24 C2 #2 2.788 0.312 0.617 -0.305 0.000 3.633 0.027 H91 #24 C7 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H91 #24 N10 #10 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030 H91 #24 S11 #12 4.482 -0.032 0.014 -0.047 0.000 4.159 0.038 H91 #24 H71 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H91 #24 H72 #20 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H92 #25 S1 #1 3.536 -0.011 0.166 -0.177 0.000 3.929 0.044 H92 #25 C2 #2 2.718 0.443 0.803 -0.360 0.000 3.633 0.027 H92 #25 N3 #3 3.455 -0.031 0.035 -0.066 0.000 3.489 0.031 H92 #25 C7 #7 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H92 #25 N10 #10 2.726 0.354 0.691 -0.337 0.000 3.563 0.030 H92 #25 C11 #11 3.474 -0.025 0.049 -0.074 0.000 3.633 0.027 H92 #25 S11 #12 4.050 -0.037 0.053 -0.090 0.000 4.159 0.038 H93 #26 S1 #1 4.315 -0.035 0.013 -0.048 0.000 3.929 0.044 H93 #26 C2 #2 3.482 -0.025 0.047 -0.072 0.000 3.633 0.027 H93 #26 C7 #7 2.847 0.202 0.459 -0.257 0.000 3.599 0.028 H93 #26 N10 #10 2.806 0.230 0.510 -0.280 0.000 3.563 0.030 H93 #26 C11 #11 3.109 0.035 0.186 -0.151 0.000 3.633 0.027 H93 #26 S11 #12 2.933 1.239 1.964 -0.725 0.000 4.159 0.038 H93 #26 H71 #19 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H10 #27 C2 #2 2.304 1.188 1.853 -0.665 20.749 3.299 0.033 H10 #27 N3 #3 2.008 0.146 0.317 -0.171 -41.549 2.561 0.018 H10 #27 C4 #4 3.455 -0.030 0.017 -0.047 8.624 3.276 0.033 H10 #27 C7 #7 3.148 -0.031 0.055 -0.086 0.000 3.276 0.033 H10 #27 C8 #8 3.292 -0.033 0.031 -0.064 0.000 3.276 0.033 H10 #27 C9 #9 3.203 -0.033 0.044 -0.077 0.000 3.276 0.033 H10 #27 N12 #13 2.389 -0.010 0.050 -0.060 -24.940 2.602 0.017 H10 #27 C14 #15 2.369 0.810 1.347 -0.538 15.243 3.276 0.033 H10 #27 H81 #21 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021 H131 #28 C11 #11 2.671 0.552 0.954 -0.402 0.000 3.633 0.027 H131 #28 S11 #12 2.793 2.060 3.050 -0.989 0.000 4.159 0.038 H131 #28 C14 #15 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H132 #29 C11 #11 3.065 0.053 0.219 -0.166 0.000 3.633 0.027 H132 #29 S11 #12 3.457 0.107 0.360 -0.253 0.000 4.159 0.038 H132 #29 C14 #15 2.845 0.204 0.462 -0.258 0.000 3.599 0.028 H133 #30 C11 #11 3.324 -0.014 0.084 -0.098 0.000 3.633 0.027 H133 #30 S11 #12 4.147 -0.038 0.039 -0.077 0.000 4.159 0.038 H133 #30 C14 #15 2.579 0.763 1.246 -0.483 0.000 3.599 0.028 H141 #31 N10 #10 3.146 0.005 0.139 -0.134 0.000 3.563 0.030 H141 #31 C11 #11 3.096 0.040 0.195 -0.155 0.000 3.633 0.027 H141 #31 C13 #14 2.886 0.160 0.396 -0.235 0.000 3.599 0.028 H141 #31 H10 #27 2.459 0.005 0.102 -0.097 0.000 2.792 0.021 H141 #31 H133 #30 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H142 #32 C2 #2 3.863 -0.024 0.012 -0.037 0.000 3.633 0.027 H142 #32 N3 #3 3.300 -0.027 0.063 -0.090 0.000 3.489 0.031 H142 #32 C6 #6 3.699 -0.027 0.020 -0.047 0.000 3.599 0.028 H142 #32 N10 #10 2.504 1.006 1.585 -0.579 0.000 3.563 0.030 H142 #32 C11 #11 2.666 0.565 0.972 -0.407 0.000 3.633 0.027 H142 #32 S11 #12 4.222 -0.038 0.031 -0.069 0.000 4.159 0.038 H142 #32 C13 #14 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028 H142 #32 H10 #27 2.056 0.417 0.723 -0.306 0.000 2.792 0.021 H143 #33 N10 #10 3.782 -0.026 0.014 -0.040 0.000 3.563 0.030 H143 #33 C11 #11 3.317 -0.014 0.086 -0.099 0.000 3.633 0.027 H143 #33 C13 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028 H143 #33 H132 #29 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H143 #33 H133 #30 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H1 #34 S1 #1 3.027 0.478 0.960 -0.482 0.000 3.929 0.044 H1 #34 C2 #2 2.827 0.254 0.533 -0.279 0.000 3.633 0.027 H1 #34 H51 #17 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H1 #34 H52 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENJUD : 3'-(2-MERCAPTOETHYL)-2'-THIOXOSPIRO-1,5'-(CYCLOPENTANE)IMID 9909908411 MOL halgren O E = -15.2176 G = 5.25E-07 MMFF94S New Structure Name/Conformational Index: FENJUD RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 S2 #3 16 N3 #4 10 C4 #5 3 O4 #6 7 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 S11 #14 15 H1 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H81 #20 5 H82 #21 5 H91 #22 5 H92 #23 5 H101 #24 5 H102 #25 5 H111 #26 5 H112 #27 5 H113 #28 71 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=S C2 #2 C=SN S2 #3 S=C N3 #4 NC=O C4 #5 C=ON O4 #6 O=CN C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR S11 #14 S H1 #15 HNCS H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H81 #20 HC H82 #21 HC H91 #22 HC H92 #23 HC H101 #24 HC H102 #25 HC H111 #26 HC H112 #27 HC H113 #28 HS OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.730 C2 #2 0.500 S2 #3 -0.380 N3 #4 -0.420 C4 #5 0.569 O4 #6 -0.570 C5 #7 0.361 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.300 C11 #13 0.230 S11 #14 -0.410 H1 #15 0.370 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.180 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 S2 #3 0.000 N3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 S11 #14 0.000 H1 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.21762 Bond Stretching 1.57852 Angle Bending 11.55360 Out-of-Plane Bending 0.00496 Stretch-Bend -0.30132 Bond Torsion Rotatable Bonds -3.00431 Ring Bonds 5.64569 Total Torsion 2.64138 Nonbonded vdW Repulsion 35.35340 vdW Attraction -25.11385 Net vdW 10.23956 Electrostatic -40.93432 RMS gradient = 2.32E-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 ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.377 1.369 0.008 0.029 5.829 N1 #1 C5 #7 10 1 0 1.442 1.436 0.006 0.011 4.664 N1 #1 H1 #15 10 28 0 1.014 1.015 -0.001 0.001 6.663 C2 #2 S2 #3 3 16 0 1.656 1.665 -0.009 0.031 4.735 C2 #2 N3 #4 3 10 0 1.366 1.369 -0.003 0.004 5.829 N3 #4 C4 #5 10 3 0 1.376 1.369 0.007 0.022 5.829 N3 #4 C10 #12 10 1 0 1.461 1.436 0.025 0.193 4.664 C4 #5 O4 #6 3 7 0 1.224 1.222 0.002 0.004 12.950 C4 #5 C5 #7 3 1 0 1.538 1.492 0.046 0.583 4.190 C5 #7 C6 #8 1 1 0 1.529 1.508 0.021 0.134 4.258 C5 #7 C9 #11 1 1 0 1.532 1.508 0.024 0.170 4.258 C6 #8 C7 #9 1 1 0 1.523 1.508 0.015 0.065 4.258 C6 #8 H61 #16 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #8 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #9 C8 #10 1 1 0 1.519 1.508 0.011 0.039 4.258 C7 #9 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #9 H72 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #10 C9 #11 1 1 0 1.526 1.508 0.018 0.099 4.258 C8 #10 H81 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #10 H82 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #11 H91 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #11 H92 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #12 C11 #13 1 1 0 1.529 1.508 0.021 0.130 4.258 C10 #12 H101 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #12 H102 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #13 S11 #14 1 15 0 1.817 1.805 0.012 0.031 2.893 C11 #13 H111 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #13 H112 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 S11 #14 H113 #28 15 71 0 1.342 1.341 0.001 0.000 4.014 TOTAL BOND STRAIN ENERGY = 1.5785 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 10 1 0 112.540 119.600 -7.060 0.941 0.821 C2 N1 #1 H1 3 10 28 0 122.036 120.277 1.759 0.039 0.575 C5 N1 #1 H1 1 10 28 0 125.424 120.066 5.358 0.334 0.552 N1 C2 #2 S2 10 3 16 0 121.752 123.150 -1.398 0.043 1.005 N1 C2 #2 N3 10 3 10 0 108.748 114.923 -6.175 1.406 1.612 S2 C2 #2 N3 16 3 10 0 129.500 123.150 6.350 0.849 1.005 C2 N3 #4 C4 3 10 3 0 110.116 120.274 -10.158 1.717 0.709 C2 N3 #4 C10 3 10 1 0 127.907 119.600 8.307 1.170 0.821 C4 N3 #4 C10 3 10 1 0 121.956 119.600 2.356 0.098 0.821 N3 C4 #5 O4 10 3 7 0 125.928 127.152 -1.224 0.030 0.907 N3 C4 #5 C5 10 3 1 0 108.663 112.735 -4.072 0.368 0.984 O4 C4 #5 C5 7 3 1 0 125.406 124.410 0.996 0.020 0.938 N1 C5 #7 C4 10 1 3 0 99.914 102.655 -2.741 0.106 0.634 N1 C5 #7 C6 10 1 1 0 112.783 109.960 2.823 0.180 1.050 N1 C5 #7 C9 10 1 1 0 113.259 109.960 3.299 0.245 1.050 C4 C5 #7 C6 3 1 1 0 111.761 107.517 4.244 0.298 0.777 C4 C5 #7 C9 3 1 1 0 112.007 107.517 4.490 0.333 0.777 C6 C5 #7 C9 1 1 1 0 107.157 109.608 -2.451 0.114 0.851 C5 C6 #8 C7 1 1 1 0 104.109 109.608 -5.499 0.586 0.851 C5 C6 #8 H61 1 1 5 0 110.814 110.549 0.265 0.001 0.636 C5 C6 #8 H62 1 1 5 0 113.585 110.549 3.036 0.126 0.636 C7 C6 #8 H61 1 1 5 0 109.305 110.549 -1.244 0.022 0.636 C7 C6 #8 H62 1 1 5 0 111.354 110.549 0.805 0.009 0.636 H61 C6 #8 H62 5 1 5 0 107.635 108.836 -1.201 0.016 0.516 C6 C7 #9 C8 1 1 1 0 103.192 109.608 -6.416 0.802 0.851 C6 C7 #9 H71 1 1 5 0 110.337 110.549 -0.212 0.001 0.636 C6 C7 #9 H72 1 1 5 0 112.284 110.549 1.735 0.041 0.636 C8 C7 #9 H71 1 1 5 0 110.312 110.549 -0.237 0.001 0.636 C8 C7 #9 H72 1 1 5 0 112.374 110.549 1.825 0.046 0.636 H71 C7 #9 H72 5 1 5 0 108.299 108.836 -0.537 0.003 0.516 C7 C8 #10 C9 1 1 1 0 104.146 109.608 -5.462 0.578 0.851 C7 C8 #10 H81 1 1 5 0 110.035 110.549 -0.514 0.004 0.636 C7 C8 #10 H82 1 1 5 0 112.435 110.549 1.886 0.049 0.636 C9 C8 #10 H81 1 1 5 0 109.894 110.549 -0.655 0.006 0.636 C9 C8 #10 H82 1 1 5 0 112.242 110.549 1.693 0.039 0.636 H81 C8 #10 H82 5 1 5 0 108.059 108.836 -0.777 0.007 0.516 C5 C9 #11 C8 1 1 1 0 105.050 109.608 -4.558 0.400 0.851 C5 C9 #11 H91 1 1 5 0 113.150 110.549 2.601 0.093 0.636 C5 C9 #11 H92 1 1 5 0 111.369 110.549 0.820 0.009 0.636 C8 C9 #11 H91 1 1 5 0 110.511 110.549 -0.038 0.000 0.636 C8 C9 #11 H92 1 1 5 0 109.394 110.549 -1.155 0.019 0.636 H91 C9 #11 H92 5 1 5 0 107.355 108.836 -1.481 0.025 0.516 N3 C10 #12 C11 10 1 1 0 111.248 109.960 1.288 0.038 1.050 N3 C10 #12 H101 10 1 5 0 109.204 107.646 1.558 0.039 0.740 N3 C10 #12 H102 10 1 5 0 107.803 107.646 0.157 0.000 0.740 C11 C10 #12 H101 1 1 5 0 110.575 110.549 0.026 0.000 0.636 C11 C10 #12 H102 1 1 5 0 109.957 110.549 -0.592 0.005 0.636 H101 C10 #12 H102 5 1 5 0 107.954 108.836 -0.882 0.009 0.516 C10 C11 #13 S11 1 1 15 0 111.190 107.397 3.793 0.228 0.743 C10 C11 #13 H111 1 1 5 0 110.782 110.549 0.233 0.001 0.636 C10 C11 #13 H112 1 1 5 0 110.492 110.549 -0.057 0.000 0.636 S11 C11 #13 H111 15 1 5 0 108.424 109.609 -1.185 0.018 0.576 S11 C11 #13 H112 15 1 5 0 108.447 109.609 -1.162 0.017 0.576 H111 C11 #13 H112 5 1 5 0 107.385 108.836 -1.451 0.024 0.516 C11 S11 #14 H113 1 15 71 0 96.662 96.494 0.168 0.001 0.931 TOTAL ANGLE STRAIN ENERGY = 11.5536 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 10 1 0 112.540 -7.060 0.008 -0.051 0.340 C5 N1 #1 C2 1 10 3 0 112.540 -7.060 0.006 0.002 -0.021 C2 N1 #1 H1 3 10 28 0 122.036 1.759 0.008 0.005 0.137 H1 N1 #1 C2 28 10 3 0 122.036 1.759 -0.001 0.000 0.066 C5 N1 #1 H1 1 10 28 0 125.424 5.358 0.006 0.012 0.155 H1 N1 #1 C5 28 10 1 0 125.424 5.358 -0.001 0.001 -0.051 N1 C2 #2 S2 10 3 16 0 121.752 -1.398 0.008 -0.009 0.300 S2 C2 #2 N1 16 3 10 0 121.752 -1.398 -0.009 0.017 0.500 N1 C2 #2 N3 10 3 10 0 108.748 -6.175 0.008 -0.137 1.050 N3 C2 #2 N1 10 3 10 0 108.748 -6.175 -0.003 0.050 1.050 S2 C2 #2 N3 16 3 10 0 129.500 6.350 -0.009 -0.075 0.500 N3 C2 #2 S2 10 3 16 0 129.500 6.350 -0.003 -0.015 0.300 C2 N3 #4 C4 3 10 3 0 110.116 -10.158 -0.003 -0.017 -0.219 C4 N3 #4 C2 3 10 3 0 110.116 -10.158 0.007 0.040 -0.219 C2 N3 #4 C10 3 10 1 0 127.907 8.307 -0.003 -0.022 0.340 C10 N3 #4 C2 1 10 3 0 127.907 8.307 0.025 -0.011 -0.021 C4 N3 #4 C10 3 10 1 0 121.956 2.356 0.007 0.015 0.340 C10 N3 #4 C4 1 10 3 0 121.956 2.356 0.025 -0.003 -0.021 N3 C4 #5 O4 10 3 7 0 125.928 -1.224 0.007 -0.008 0.353 O4 C4 #5 N3 7 3 10 0 125.928 -1.224 0.002 -0.005 0.771 N3 C4 #5 C5 10 3 1 0 108.663 -4.072 0.007 -0.054 0.732 C5 C4 #5 N3 1 3 10 0 108.663 -4.072 0.046 -0.105 0.223 O4 C4 #5 C5 7 3 1 0 125.406 0.996 0.002 0.004 0.856 C5 C4 #5 O4 1 3 7 0 125.406 0.996 0.046 0.018 0.154 N1 C5 #7 C4 10 1 3 0 99.914 -2.741 0.006 -0.008 0.195 C4 C5 #7 N1 3 1 10 0 99.914 -2.741 0.046 -0.012 0.038 N1 C5 #7 C6 10 1 1 0 112.783 2.823 0.006 0.014 0.338 C6 C5 #7 N1 1 1 10 0 112.783 2.823 0.021 0.028 0.187 N1 C5 #7 C9 10 1 1 0 113.259 3.299 0.006 0.016 0.338 C9 C5 #7 N1 1 1 10 0 113.259 3.299 0.024 0.037 0.187 C4 C5 #7 C6 3 1 1 0 111.761 4.244 0.046 0.045 0.092 C6 C5 #7 C4 1 1 3 0 111.761 4.244 0.021 0.048 0.211 C4 C5 #7 C9 3 1 1 0 112.007 4.490 0.046 0.048 0.092 C9 C5 #7 C4 1 1 3 0 112.007 4.490 0.024 0.057 0.211 C6 C5 #7 C9 1 1 1 0 107.157 -2.451 0.021 -0.027 0.206 C9 C5 #7 C6 1 1 1 0 107.157 -2.451 0.024 -0.031 0.206 C5 C6 #8 C7 1 1 1 0 104.109 -5.499 0.021 -0.061 0.206 C7 C6 #8 C5 1 1 1 0 104.109 -5.499 0.015 -0.042 0.206 C5 C6 #8 H61 1 1 5 0 110.814 0.265 0.021 0.003 0.227 H61 C6 #8 C5 5 1 1 0 110.814 0.265 0.004 0.000 0.070 C5 C6 #8 H62 1 1 5 0 113.585 3.036 0.021 0.037 0.227 H62 C6 #8 C5 5 1 1 0 113.585 3.036 0.002 0.001 0.070 C7 C6 #8 H61 1 1 5 0 109.305 -1.244 0.015 -0.011 0.227 H61 C6 #8 C7 5 1 1 0 109.305 -1.244 0.004 -0.001 0.070 C7 C6 #8 H62 1 1 5 0 111.354 0.805 0.015 0.007 0.227 H62 C6 #8 C7 5 1 1 0 111.354 0.805 0.002 0.000 0.070 H61 C6 #8 H62 5 1 5 0 107.635 -1.201 0.004 -0.002 0.115 H62 C6 #8 H61 5 1 5 0 107.635 -1.201 0.002 -0.001 0.115 C6 C7 #9 C8 1 1 1 0 103.192 -6.416 0.015 -0.049 0.206 C8 C7 #9 C6 1 1 1 0 103.192 -6.416 0.011 -0.038 0.206 C6 C7 #9 H71 1 1 5 0 110.337 -0.212 0.015 -0.002 0.227 H71 C7 #9 C6 5 1 1 0 110.337 -0.212 0.003 0.000 0.070 C6 C7 #9 H72 1 1 5 0 112.284 1.735 0.015 0.015 0.227 H72 C7 #9 C6 5 1 1 0 112.284 1.735 0.001 0.000 0.070 C8 C7 #9 H71 1 1 5 0 110.312 -0.237 0.011 -0.002 0.227 H71 C7 #9 C8 5 1 1 0 110.312 -0.237 0.003 0.000 0.070 C8 C7 #9 H72 1 1 5 0 112.374 1.825 0.011 0.012 0.227 H72 C7 #9 C8 5 1 1 0 112.374 1.825 0.001 0.000 0.070 H71 C7 #9 H72 5 1 5 0 108.299 -0.537 0.003 -0.001 0.115 H72 C7 #9 H71 5 1 5 0 108.299 -0.537 0.001 0.000 0.115 C7 C8 #10 C9 1 1 1 0 104.146 -5.462 0.011 -0.032 0.206 C9 C8 #10 C7 1 1 1 0 104.146 -5.462 0.018 -0.052 0.206 C7 C8 #10 H81 1 1 5 0 110.035 -0.514 0.011 -0.003 0.227 H81 C8 #10 C7 5 1 1 0 110.035 -0.514 0.004 0.000 0.070 C7 C8 #10 H82 1 1 5 0 112.435 1.886 0.011 0.012 0.227 H82 C8 #10 C7 5 1 1 0 112.435 1.886 0.001 0.000 0.070 C9 C8 #10 H81 1 1 5 0 109.894 -0.655 0.018 -0.007 0.227 H81 C8 #10 C9 5 1 1 0 109.894 -0.655 0.004 0.000 0.070 C9 C8 #10 H82 1 1 5 0 112.242 1.693 0.018 0.018 0.227 H82 C8 #10 C9 5 1 1 0 112.242 1.693 0.001 0.000 0.070 H81 C8 #10 H82 5 1 5 0 108.059 -0.777 0.004 -0.001 0.115 H82 C8 #10 H81 5 1 5 0 108.059 -0.777 0.001 0.000 0.115 C5 C9 #11 C8 1 1 1 0 105.050 -4.558 0.024 -0.057 0.206 C8 C9 #11 C5 1 1 1 0 105.050 -4.558 0.018 -0.043 0.206 C5 C9 #11 H91 1 1 5 0 113.150 2.601 0.024 0.036 0.227 H91 C9 #11 C5 5 1 1 0 113.150 2.601 0.003 0.001 0.070 C5 C9 #11 H92 1 1 5 0 111.369 0.820 0.024 0.011 0.227 H92 C9 #11 C5 5 1 1 0 111.369 0.820 0.004 0.001 0.070 C8 C9 #11 H91 1 1 5 0 110.511 -0.038 0.018 0.000 0.227 H91 C9 #11 C8 5 1 1 0 110.511 -0.038 0.003 0.000 0.070 C8 C9 #11 H92 1 1 5 0 109.394 -1.155 0.018 -0.012 0.227 H92 C9 #11 C8 5 1 1 0 109.394 -1.155 0.004 -0.001 0.070 H91 C9 #11 H92 5 1 5 0 107.355 -1.481 0.003 -0.001 0.115 H92 C9 #11 H91 5 1 5 0 107.355 -1.481 0.004 -0.002 0.115 N3 C10 #12 C11 10 1 1 0 111.248 1.288 0.025 0.027 0.338 C11 C10 #12 N3 1 1 10 0 111.248 1.288 0.021 0.013 0.187 N3 C10 #12 H101 10 1 5 0 109.204 1.558 0.025 0.025 0.261 H101 C10 #12 N3 5 1 10 0 109.204 1.558 0.002 0.000 0.043 N3 C10 #12 H102 10 1 5 0 107.803 0.157 0.025 0.003 0.261 H102 C10 #12 N3 5 1 10 0 107.803 0.157 0.004 0.000 0.043 C11 C10 #12 H101 1 1 5 0 110.575 0.026 0.021 0.000 0.227 H101 C10 #12 C11 5 1 1 0 110.575 0.026 0.002 0.000 0.070 C11 C10 #12 H102 1 1 5 0 109.957 -0.592 0.021 -0.007 0.227 H102 C10 #12 C11 5 1 1 0 109.957 -0.592 0.004 0.000 0.070 H101 C10 #12 H102 5 1 5 0 107.954 -0.882 0.002 -0.001 0.115 H102 C10 #12 H101 5 1 5 0 107.954 -0.882 0.004 -0.001 0.115 C10 C11 #13 S11 1 1 15 0 111.190 3.793 0.021 0.028 0.139 S11 C11 #13 C10 15 1 1 0 111.190 3.793 0.012 0.026 0.217 C10 C11 #13 H111 1 1 5 0 110.782 0.233 0.021 0.003 0.227 H111 C11 #13 C10 5 1 1 0 110.782 0.233 0.002 0.000 0.070 C10 C11 #13 H112 1 1 5 0 110.492 -0.057 0.021 -0.001 0.227 H112 C11 #13 C10 5 1 1 0 110.492 -0.057 0.002 0.000 0.070 S11 C11 #13 H111 15 1 5 0 108.424 -1.185 0.012 -0.009 0.255 H111 C11 #13 S11 5 1 15 0 108.424 -1.185 0.002 0.000 0.018 S11 C11 #13 H112 15 1 5 0 108.447 -1.162 0.012 -0.009 0.255 H112 C11 #13 S11 5 1 15 0 108.447 -1.162 0.002 0.000 0.018 H111 C11 #13 H112 5 1 5 0 107.385 -1.451 0.002 -0.001 0.115 H112 C11 #13 H111 5 1 5 0 107.385 -1.451 0.002 -0.001 0.115 C11 S11 #14 H113 1 15 71 0 96.662 0.168 0.012 0.000 0.080 H113 S11 #14 C11 71 15 1 0 96.662 0.168 0.001 0.000 -0.012 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3013 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 H1 #15 3 10 1 28 0.000 0.000 0.015 C2 N1 H1 C5 #7 3 10 28 1 0.000 0.000 0.015 C5 N1 H1 C2 #2 1 10 28 3 0.000 0.000 0.015 N1 C2 S2 N3 #4 10 3 16 10 0.279 0.000 0.130 N1 C2 N3 S2 #3 10 3 10 16 -0.251 0.000 0.130 S2 C2 N3 N1 #1 16 3 10 10 0.308 0.000 0.130 C2 N3 C4 C10 #12 3 10 3 1 -1.318 0.001 0.015 C2 N3 C10 C4 #5 3 10 1 3 1.568 0.001 0.015 C4 N3 C10 C2 #2 3 10 1 3 -1.458 0.001 0.015 N3 C4 O4 C5 #7 10 3 7 1 0.536 0.001 0.129 N3 C4 C5 O4 #6 10 3 1 7 -0.458 0.001 0.129 O4 C4 C5 N3 #4 7 3 1 10 0.532 0.001 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0050 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 10 3 10 3 0 1.045 0.002 0.000 6.000 0.000 N1 C2 #2 N3 #4 C10 10 3 10 1 0 179.375 0.001 0.000 6.000 0.000 N1 C5 #7 C4 #5 N3 10 1 3 10 5 1.253 0.000 0.000 0.000 0.000 N1 C5 #7 C4 #5 O4 10 1 3 7 0 -178.186 0.009 0.530 2.905 2.756 N1 C5 #7 C6 #8 C7 10 1 1 1 0 -144.378 0.194 0.000 0.000 0.300 N1 C5 #7 C6 #8 H61 10 1 1 5 0 -26.977 0.242 0.000 0.000 0.418 N1 C5 #7 C6 #8 H62 10 1 1 5 0 94.329 0.256 0.000 0.000 0.418 N1 C5 #7 C9 #11 C8 10 1 1 1 0 119.351 0.300 0.000 0.000 0.300 N1 C5 #7 C9 #11 H91 10 1 1 5 0 -1.284 0.418 0.000 0.000 0.418 N1 C5 #7 C9 #11 H92 10 1 1 5 0 -122.326 0.416 0.000 0.000 0.418 C2 N1 #1 C5 #7 C4 3 10 1 3 5 -0.651 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #7 C6 3 10 1 1 0 -119.441 1.031 -0.884 0.578 0.818 C2 N1 #1 C5 #7 C9 3 10 1 1 0 118.635 1.032 -0.884 0.578 0.818 C2 N3 #4 C4 #5 O4 3 10 3 7 0 177.971 -0.001 0.733 -0.543 -0.163 C2 N3 #4 C4 #5 C5 3 10 3 1 5 -1.464 0.004 0.000 6.000 0.000 C2 N3 #4 C10 #12 C11 3 10 1 1 0 -92.699 0.622 -0.884 0.578 0.818 C2 N3 #4 C10 #12 H101 3 10 1 5 0 29.626 -1.844 -2.334 1.517 -0.065 C2 N3 #4 C10 #12 H102 3 10 1 5 0 146.670 0.228 -2.334 1.517 -0.065 S2 C2 #2 N1 #1 C5 16 3 10 1 0 179.536 0.000 0.000 6.000 0.000 S2 C2 #2 N1 #1 H1 16 3 10 28 0 -0.521 0.000 0.000 6.000 0.000 S2 C2 #2 N3 #4 C4 16 3 10 3 0 -178.629 0.003 0.000 6.000 0.000 S2 C2 #2 N3 #4 C10 16 3 10 1 0 -0.299 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 C5 10 3 10 1 5 -0.169 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 10 3 10 28 0 179.774 0.000 0.000 3.706 1.254 N3 C4 #5 C5 #7 C6 10 3 1 1 0 120.794 1.717 -0.763 1.244 0.986 N3 C4 #5 C5 #7 C9 10 3 1 1 0 -118.947 1.741 -0.763 1.244 0.986 N3 C10 #12 C11 #13 S11 10 1 1 15 0 -177.880 0.001 0.000 0.000 0.300 N3 C10 #12 C11 #13 H111 10 1 1 5 0 -57.237 0.002 0.000 0.000 0.418 N3 C10 #12 C11 #13 H112 10 1 1 5 0 61.644 0.001 0.000 0.000 0.418 C4 N3 #4 C10 #12 C11 3 10 1 1 0 85.452 0.410 -0.884 0.578 0.818 C4 N3 #4 C10 #12 H101 3 10 1 5 0 -152.223 0.166 -2.334 1.517 -0.065 C4 N3 #4 C10 #12 H102 3 10 1 5 0 -35.178 -1.641 -2.334 1.517 -0.065 C4 C5 #7 N1 #1 H1 3 1 10 28 0 179.409 0.000 0.207 0.461 0.324 C4 C5 #7 C6 #8 C7 3 1 1 1 0 103.984 -0.003 0.066 -0.156 0.143 C4 C5 #7 C6 #8 H61 3 1 1 5 0 -138.615 -0.007 -0.256 0.058 0.000 C4 C5 #7 C6 #8 H62 3 1 1 5 0 -17.308 -0.245 -0.256 0.058 0.000 C4 C5 #7 C9 #11 C8 3 1 1 1 0 -128.573 0.053 0.066 -0.156 0.143 C4 C5 #7 C9 #11 H91 3 1 1 5 0 110.792 -0.032 -0.256 0.058 0.000 C4 C5 #7 C9 #11 H92 3 1 1 5 0 -10.249 -0.252 -0.256 0.058 0.000 O4 C4 #5 N3 #4 C10 7 3 10 1 0 -0.476 -0.491 -0.491 6.218 0.000 O4 C4 #5 C5 #7 C6 7 3 1 1 0 -58.644 0.729 0.825 0.139 0.325 O4 C4 #5 C5 #7 C9 7 3 1 1 0 61.615 0.717 0.825 0.139 0.325 C5 C4 #5 N3 #4 C10 1 3 10 1 0 -179.911 0.000 0.831 6.061 0.522 C5 C6 #8 C7 #9 C8 1 1 1 1 5 36.555 0.309 0.144 -0.547 1.126 C5 C6 #8 C7 #9 H71 1 1 1 5 0 -81.293 -0.174 0.639 -0.630 0.264 C5 C6 #8 C7 #9 H72 1 1 1 5 0 157.793 0.013 0.639 -0.630 0.264 C5 C9 #11 C8 #10 C7 1 1 1 1 5 28.376 0.623 0.144 -0.547 1.126 C5 C9 #11 C8 #10 H81 1 1 1 5 0 -89.460 -0.179 0.639 -0.630 0.264 C5 C9 #11 C8 #10 H82 1 1 1 5 0 150.266 0.017 0.639 -0.630 0.264 C6 C5 #7 N1 #1 H1 1 1 10 28 0 60.618 0.252 0.750 -0.404 0.369 C6 C5 #7 C9 #11 C8 1 1 1 1 5 -5.667 1.240 0.144 -0.547 1.126 C6 C5 #7 C9 #11 H91 1 1 1 5 0 -126.302 -0.022 0.639 -0.630 0.264 C6 C5 #7 C9 #11 H92 1 1 1 5 0 112.657 -0.086 0.639 -0.630 0.264 C6 C7 #9 C8 #10 C9 1 1 1 1 5 -40.493 0.165 0.144 -0.547 1.126 C6 C7 #9 C8 #10 H81 1 1 1 5 0 77.246 -0.159 0.639 -0.630 0.264 C6 C7 #9 C8 #10 H82 1 1 1 5 0 -162.254 0.010 0.639 -0.630 0.264 C7 C6 #8 C5 #7 C9 1 1 1 1 5 -19.074 0.949 0.144 -0.547 1.126 C7 C8 #10 C9 #11 H91 1 1 1 5 0 150.737 0.017 0.639 -0.630 0.264 C7 C8 #10 C9 #11 H92 1 1 1 5 0 -91.272 -0.176 0.639 -0.630 0.264 C8 C7 #9 C6 #8 H61 1 1 1 5 0 -81.886 -0.175 0.639 -0.630 0.264 C8 C7 #9 C6 #8 H62 1 1 1 5 0 159.323 0.012 0.639 -0.630 0.264 C9 C5 #7 N1 #1 H1 1 1 10 28 0 -61.306 0.245 0.750 -0.404 0.369 C9 C5 #7 C6 #8 H61 1 1 1 5 0 98.327 -0.156 0.639 -0.630 0.264 C9 C5 #7 C6 #8 H62 1 1 1 5 0 -140.366 0.013 0.639 -0.630 0.264 C9 C8 #10 C7 #9 H71 1 1 1 5 0 77.372 -0.160 0.639 -0.630 0.264 C9 C8 #10 C7 #9 H72 1 1 1 5 0 -161.669 0.010 0.639 -0.630 0.264 C10 C11 #13 S11 #14 H113 1 1 15 71 0 66.737 -0.366 -0.376 -0.133 0.288 S11 C11 #13 C10 #12 H101 15 1 1 5 0 60.591 0.363 1.142 -0.644 0.367 S11 C11 #13 C10 #12 H102 15 1 1 5 0 -58.527 0.401 1.142 -0.644 0.367 H61 C6 #8 C7 #9 H71 5 1 1 5 0 160.266 -0.073 0.284 -1.386 0.314 H61 C6 #8 C7 #9 H72 5 1 1 5 0 39.352 -0.222 0.284 -1.386 0.314 H62 C6 #8 C7 #9 H71 5 1 1 5 0 41.475 -0.291 0.284 -1.386 0.314 H62 C6 #8 C7 #9 H72 5 1 1 5 0 -79.439 -1.097 0.284 -1.386 0.314 H71 C7 #9 C8 #10 H81 5 1 1 5 0 -164.889 -0.043 0.284 -1.386 0.314 H71 C7 #9 C8 #10 H82 5 1 1 5 0 -44.389 -0.385 0.284 -1.386 0.314 H72 C7 #9 C8 #10 H81 5 1 1 5 0 -43.930 -0.370 0.284 -1.386 0.314 H72 C7 #9 C8 #10 H82 5 1 1 5 0 76.570 -1.081 0.284 -1.386 0.314 H81 C8 #10 C9 #11 H91 5 1 1 5 0 32.901 -0.014 0.284 -1.386 0.314 H81 C8 #10 C9 #11 H92 5 1 1 5 0 150.892 -0.160 0.284 -1.386 0.314 H82 C8 #10 C9 #11 H91 5 1 1 5 0 -87.373 -1.099 0.284 -1.386 0.314 H82 C8 #10 C9 #11 H92 5 1 1 5 0 30.617 0.057 0.284 -1.386 0.314 H101 C10 #12 C11 #13 H111 5 1 1 5 0 -178.766 0.000 0.284 -1.386 0.314 H101 C10 #12 C11 #13 H112 5 1 1 5 0 -59.885 -0.824 0.284 -1.386 0.314 H102 C10 #12 C11 #13 H111 5 1 1 5 0 62.116 -0.873 0.284 -1.386 0.314 H102 C10 #12 C11 #13 H112 5 1 1 5 0 -179.003 0.000 0.284 -1.386 0.314 H111 C11 #13 S11 #14 H113 5 1 15 71 0 -55.285 0.324 0.229 0.203 0.440 H112 C11 #13 S11 #14 H113 5 1 15 71 0 -171.587 0.027 0.229 0.203 0.440 TOTAL TORSION STRAIN ENERGY = 2.6414 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -33.699 10.240 35.353 -25.114 -40.934 -3.004 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 S2 #3 3.869 0.025 0.570 -0.544 -13.741 4.387 0.120 O4 #6 N1 #1 3.475 -0.054 0.163 -0.217 29.407 3.717 0.070 O4 #6 C2 #2 3.427 -0.026 0.221 -0.247 -20.415 3.776 0.066 O4 #6 S2 #3 4.999 -0.056 0.012 -0.068 14.246 4.258 0.098 C5 #7 S2 #3 3.918 -0.020 0.463 -0.483 -8.612 4.372 0.118 C6 #8 C2 #2 3.455 0.037 0.367 -0.330 0.000 3.961 0.068 C6 #8 S2 #3 4.905 -0.085 0.026 -0.111 0.000 4.372 0.118 C6 #8 N3 #4 3.477 0.002 0.304 -0.302 0.000 3.914 0.070 C6 #8 O4 #6 3.075 0.244 0.725 -0.480 0.000 3.747 0.067 C7 #9 N1 #1 3.631 -0.049 0.179 -0.228 0.000 3.914 0.070 C7 #9 C4 #5 3.368 0.104 0.493 -0.389 0.000 3.961 0.068 C7 #9 O4 #6 3.515 -0.053 0.149 -0.202 0.000 3.747 0.067 C8 #10 N1 #1 3.476 0.003 0.305 -0.303 0.000 3.914 0.070 C8 #10 C4 #5 3.620 -0.034 0.210 -0.244 0.000 3.961 0.068 C8 #10 O4 #6 3.952 -0.060 0.033 -0.094 0.000 3.747 0.067 C9 #11 C2 #2 3.456 0.036 0.365 -0.329 0.000 3.961 0.068 C9 #11 S2 #3 4.916 -0.084 0.026 -0.109 0.000 4.372 0.118 C9 #11 N3 #4 3.468 0.006 0.314 -0.307 0.000 3.914 0.070 C9 #11 O4 #6 3.103 0.203 0.657 -0.454 0.000 3.747 0.067 C10 #12 N1 #1 3.655 -0.053 0.166 -0.219 -14.729 3.914 0.070 C10 #12 S2 #3 3.319 1.567 2.976 -1.409 -8.431 4.372 0.118 C10 #12 O4 #6 2.878 0.746 1.482 -0.735 -14.549 3.747 0.067 C10 #12 C5 #7 3.775 -0.063 0.116 -0.179 7.057 3.938 0.068 C11 #13 N1 #1 4.442 -0.047 0.013 -0.061 -12.414 3.914 0.070 C11 #13 C2 #2 3.388 0.086 0.460 -0.374 8.330 3.961 0.068 C11 #13 S2 #3 3.985 -0.055 0.377 -0.432 -7.193 4.372 0.118 C11 #13 C4 #5 3.264 0.229 0.706 -0.477 9.835 3.961 0.068 C11 #13 O4 #6 3.463 -0.044 0.179 -0.222 -12.392 3.747 0.067 C11 #13 C5 #7 4.525 -0.043 0.011 -0.054 6.028 3.938 0.068 S11 #14 C2 #2 5.028 -0.067 0.012 -0.079 -13.405 4.198 0.129 S11 #14 S2 #3 5.345 -0.147 0.030 -0.177 9.589 4.529 0.263 S11 #14 N3 #4 4.087 -0.129 0.164 -0.293 10.368 4.162 0.130 S11 #14 C4 #5 4.876 -0.079 0.018 -0.097 -15.727 4.198 0.129 S11 #14 O4 #6 4.827 -0.059 0.011 -0.070 15.914 4.040 0.113 H1 #15 S2 #3 2.840 -0.027 0.038 -0.065 -12.117 2.912 0.028 H1 #15 C4 #5 3.278 -0.033 0.036 -0.068 15.756 3.299 0.033 H1 #15 C6 #8 2.898 0.004 0.151 -0.147 0.000 3.276 0.033 H1 #15 C9 #11 2.913 0.000 0.142 -0.142 0.000 3.276 0.033 H61 #16 N1 #1 2.555 0.803 1.313 -0.510 0.000 3.563 0.030 H61 #16 C2 #2 3.678 -0.027 0.023 -0.051 0.000 3.633 0.027 H61 #16 C4 #5 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027 H61 #16 C8 #10 2.795 0.268 0.558 -0.289 0.000 3.599 0.028 H61 #16 C9 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H61 #16 H1 #15 2.596 -0.015 0.053 -0.068 0.000 2.792 0.021 H62 #17 N1 #1 3.059 0.033 0.194 -0.160 0.000 3.563 0.030 H62 #17 C2 #2 3.697 -0.027 0.022 -0.049 0.000 3.633 0.027 H62 #17 N3 #4 3.479 -0.029 0.040 -0.069 0.000 3.563 0.030 H62 #17 C4 #5 2.598 0.766 1.245 -0.479 0.000 3.633 0.027 H62 #17 O4 #6 2.906 0.003 0.163 -0.159 0.000 3.280 0.036 H62 #17 C8 #10 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H62 #17 C9 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H71 #18 C4 #5 3.306 -0.012 0.089 -0.102 0.000 3.633 0.027 H71 #18 O4 #6 3.060 -0.027 0.087 -0.114 0.000 3.280 0.036 H71 #18 C5 #7 2.825 0.228 0.499 -0.270 0.000 3.599 0.028 H71 #18 C9 #11 2.784 0.285 0.582 -0.297 0.000 3.599 0.028 H71 #18 H61 #16 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H71 #18 H62 #17 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H72 #19 C5 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H72 #19 C9 #11 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028 H72 #19 H61 #16 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H72 #19 H62 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022 H81 #20 N1 #1 3.589 -0.030 0.027 -0.057 0.000 3.563 0.030 H81 #20 C5 #7 2.916 0.133 0.353 -0.220 0.000 3.599 0.028 H81 #20 C6 #8 2.759 0.323 0.637 -0.314 0.000 3.599 0.028 H81 #20 H61 #16 2.732 -0.013 0.062 -0.074 0.000 2.970 0.022 H81 #20 H71 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H81 #20 H72 #19 2.434 0.081 0.238 -0.157 0.000 2.970 0.022 H82 #21 C5 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H82 #21 C6 #8 3.361 -0.021 0.067 -0.088 0.000 3.599 0.028 H82 #21 H71 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H82 #21 H72 #19 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022 H91 #22 N1 #1 2.552 0.814 1.327 -0.514 0.000 3.563 0.030 H91 #22 C2 #2 3.522 -0.027 0.041 -0.067 0.000 3.633 0.027 H91 #22 N3 #4 3.832 -0.025 0.012 -0.037 0.000 3.563 0.030 H91 #22 C4 #5 3.243 -0.002 0.113 -0.115 0.000 3.633 0.027 H91 #22 C6 #8 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H91 #22 C7 #9 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H91 #22 H1 #15 2.710 -0.021 0.031 -0.051 0.000 2.792 0.021 H91 #22 H81 #20 2.356 0.147 0.341 -0.194 0.000 2.970 0.022 H91 #22 H82 #21 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H92 #23 N1 #1 3.240 -0.013 0.097 -0.110 0.000 3.563 0.030 H92 #23 C2 #2 3.902 -0.023 0.011 -0.034 0.000 3.633 0.027 H92 #23 N3 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030 H92 #23 C4 #5 2.550 0.945 1.485 -0.540 0.000 3.633 0.027 H92 #23 O4 #6 2.740 0.090 0.322 -0.233 0.000 3.280 0.036 H92 #23 C6 #8 3.163 0.009 0.139 -0.130 0.000 3.599 0.028 H92 #23 C7 #9 2.902 0.145 0.371 -0.227 0.000 3.599 0.028 H92 #23 H71 #18 2.873 -0.021 0.033 -0.054 0.000 2.970 0.022 H92 #23 H81 #20 3.020 -0.021 0.017 -0.039 0.000 2.970 0.022 H92 #23 H82 #21 2.367 0.137 0.325 -0.188 0.000 2.970 0.022 H101 #24 C2 #2 2.715 0.449 0.812 -0.362 0.000 3.633 0.027 H101 #24 S2 #3 2.960 1.120 1.804 -0.685 0.000 4.159 0.038 H101 #24 C4 #5 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027 H101 #24 S11 #14 2.971 0.622 1.167 -0.544 0.000 3.929 0.044 H102 #25 C2 #2 3.328 -0.015 0.082 -0.097 0.000 3.633 0.027 H102 #25 S2 #3 4.267 -0.037 0.027 -0.064 0.000 4.159 0.038 H102 #25 C4 #5 2.614 0.714 1.175 -0.461 0.000 3.633 0.027 H102 #25 O4 #6 2.594 0.261 0.593 -0.332 0.000 3.280 0.036 H102 #25 S11 #14 2.944 0.703 1.280 -0.577 0.000 3.929 0.044 H111 #26 C2 #2 3.749 -0.026 0.018 -0.045 0.000 3.633 0.027 H111 #26 N3 #4 2.717 0.371 0.715 -0.345 0.000 3.563 0.030 H111 #26 C4 #5 3.048 0.062 0.234 -0.172 0.000 3.633 0.027 H111 #26 O4 #6 2.986 -0.016 0.117 -0.133 0.000 3.280 0.036 H111 #26 H101 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H111 #26 H102 #25 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H112 #27 C2 #2 3.243 -0.002 0.113 -0.115 0.000 3.633 0.027 H112 #27 S2 #3 3.509 0.073 0.302 -0.229 0.000 4.159 0.038 H112 #27 N3 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030 H112 #27 C4 #5 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027 H112 #27 H101 #24 2.515 0.038 0.165 -0.127 0.000 2.970 0.022 H112 #27 H102 #25 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H113 #28 C10 #12 2.948 -0.008 0.123 -0.132 4.488 3.276 0.033 H113 #28 H102 #25 2.620 -0.017 0.047 -0.064 0.000 2.792 0.021 H113 #28 H111 #26 2.580 -0.014 0.057 -0.071 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENNUH : C,C-BIS(DIMETHYLAMINO)METHYLENE-PHOSPHINE (AT -110 DEG.C) 9909908411 MOL halgren O E = -43.1927 G = 6.34E-07 MMFF94S New Structure Name/Conformational Index: FENNUH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 75 N1 #2 40 N2 #3 40 C1 #4 3 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 H1 #9 71 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 -P=C N1 #2 NC=P N2 #3 NC=P C1 #4 C=P C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR H1 #9 HP H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.343 N1 #2 -0.788 N2 #3 -0.788 C1 #4 0.347 C2 #5 0.369 C3 #6 0.369 C4 #7 0.369 C5 #8 0.369 H1 #9 0.096 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -43.19268 Bond Stretching 0.53194 Angle Bending 2.06668 Out-of-Plane Bending 0.19773 Stretch-Bend 0.45716 Bond Torsion Rotatable Bonds 14.82671 Ring Bonds 0.00000 Total Torsion 14.82671 Nonbonded vdW Repulsion 36.10701 vdW Attraction -19.64165 Net vdW 16.46536 Electrostatic -77.73826 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 ---------------------------------------------------------------------------------------- P1 #1 C1 #4 75 3 0 1.730 1.710 0.020 0.111 4.191 P1 #1 H1 #9 75 71 0 1.419 1.423 -0.004 0.004 2.852 N1 #2 C1 #4 40 3 0 1.385 1.370 0.015 0.098 6.110 N1 #2 C2 #5 40 1 0 1.460 1.446 0.014 0.063 4.922 N1 #2 C3 #6 40 1 0 1.461 1.446 0.015 0.078 4.922 N2 #3 C1 #4 40 3 0 1.381 1.370 0.011 0.055 6.110 N2 #3 C4 #7 40 1 0 1.458 1.446 0.012 0.054 4.922 N2 #3 C5 #8 40 1 0 1.458 1.446 0.012 0.047 4.922 C2 #5 H21 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #5 H22 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #5 H23 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #6 H31 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 H32 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H33 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H42 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H43 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H51 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H52 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H53 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.5319 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 H1 3 75 71 0 96.653 95.899 0.754 0.009 0.729 C1 N1 #2 C2 3 40 1 0 122.032 118.319 3.713 0.296 1.007 C1 N1 #2 C3 3 40 1 0 123.060 118.319 4.741 0.480 1.007 C2 N1 #2 C3 1 40 1 0 114.484 113.703 0.781 0.014 1.064 C1 N2 #3 C4 3 40 1 0 121.089 118.319 2.770 0.166 1.007 C1 N2 #3 C5 3 40 1 0 123.328 118.319 5.009 0.534 1.007 C4 N2 #3 C5 1 40 1 0 115.000 113.703 1.297 0.039 1.064 P1 C1 #4 N1 75 3 40 0 122.306 122.163 0.143 0.000 0.790 P1 C1 #4 N2 75 3 40 0 121.403 122.163 -0.760 0.010 0.790 N1 C1 #4 N2 40 3 40 0 116.290 117.002 -0.712 0.013 1.146 N1 C2 #5 H21 40 1 5 0 110.876 109.870 1.006 0.016 0.719 N1 C2 #5 H22 40 1 5 0 110.190 109.870 0.320 0.002 0.719 N1 C2 #5 H23 40 1 5 0 112.001 109.870 2.131 0.071 0.719 H21 C2 #5 H22 5 1 5 0 108.161 108.836 -0.675 0.005 0.516 H21 C2 #5 H23 5 1 5 0 106.580 108.836 -2.256 0.058 0.516 H22 C2 #5 H23 5 1 5 0 108.888 108.836 0.052 0.000 0.516 N1 C3 #6 H31 40 1 5 0 111.000 109.870 1.130 0.020 0.719 N1 C3 #6 H32 40 1 5 0 110.592 109.870 0.722 0.008 0.719 N1 C3 #6 H33 40 1 5 0 111.314 109.870 1.444 0.033 0.719 H31 C3 #6 H32 5 1 5 0 107.917 108.836 -0.919 0.010 0.516 H31 C3 #6 H33 5 1 5 0 106.463 108.836 -2.373 0.065 0.516 H32 C3 #6 H33 5 1 5 0 109.412 108.836 0.576 0.004 0.516 N2 C4 #7 H41 40 1 5 0 110.390 109.870 0.520 0.004 0.719 N2 C4 #7 H42 40 1 5 0 112.024 109.870 2.154 0.072 0.719 N2 C4 #7 H43 40 1 5 0 110.227 109.870 0.357 0.002 0.719 H41 C4 #7 H42 5 1 5 0 107.213 108.836 -1.623 0.030 0.516 H41 C4 #7 H43 5 1 5 0 108.404 108.836 -0.432 0.002 0.516 H42 C4 #7 H43 5 1 5 0 108.461 108.836 -0.375 0.002 0.516 N2 C5 #8 H51 40 1 5 0 110.508 109.870 0.638 0.006 0.719 N2 C5 #8 H52 40 1 5 0 110.709 109.870 0.839 0.011 0.719 N2 C5 #8 H53 40 1 5 0 111.380 109.870 1.510 0.036 0.719 H51 C5 #8 H52 5 1 5 0 108.043 108.836 -0.793 0.007 0.516 H51 C5 #8 H53 5 1 5 0 106.949 108.836 -1.887 0.041 0.516 H52 C5 #8 H53 5 1 5 0 109.120 108.836 0.284 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 2.0667 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 H1 3 75 71 0 96.653 0.754 0.020 0.006 0.150 C1 N1 #2 C2 3 40 1 0 122.032 3.713 0.015 0.042 0.300 C2 N1 #2 C1 1 40 3 0 122.032 3.713 0.014 0.038 0.300 C1 N1 #2 C3 3 40 1 0 123.060 4.741 0.015 0.054 0.300 C3 N1 #2 C1 1 40 3 0 123.060 4.741 0.015 0.054 0.300 C2 N1 #2 C3 1 40 1 0 114.484 0.781 0.014 0.008 0.300 C3 N1 #2 C2 1 40 1 0 114.484 0.781 0.015 0.009 0.300 C1 N2 #3 C4 3 40 1 0 121.089 2.770 0.011 0.024 0.300 C4 N2 #3 C1 1 40 3 0 121.089 2.770 0.012 0.026 0.300 C1 N2 #3 C5 3 40 1 0 123.328 5.009 0.011 0.043 0.300 C5 N2 #3 C1 1 40 3 0 123.328 5.009 0.012 0.044 0.300 C4 N2 #3 C5 1 40 1 0 115.000 1.297 0.012 0.012 0.300 C5 N2 #3 C4 1 40 1 0 115.000 1.297 0.012 0.011 0.300 P1 C1 #4 N1 75 3 40 0 122.306 0.143 0.020 0.004 0.500 N1 C1 #4 P1 40 3 75 0 122.306 0.143 0.015 0.002 0.300 P1 C1 #4 N2 75 3 40 0 121.403 -0.760 0.020 -0.019 0.500 N2 C1 #4 P1 40 3 75 0 121.403 -0.760 0.011 -0.006 0.300 N1 C1 #4 N2 40 3 40 0 116.290 -0.712 0.015 -0.013 0.482 N2 C1 #4 N1 40 3 40 0 116.290 -0.712 0.011 -0.010 0.482 N1 C2 #5 H21 40 1 5 0 110.876 1.006 0.014 0.011 0.335 H21 C2 #5 N1 5 1 40 0 110.876 1.006 0.003 0.000 0.023 N1 C2 #5 H22 40 1 5 0 110.190 0.320 0.014 0.004 0.335 H22 C2 #5 N1 5 1 40 0 110.190 0.320 0.001 0.000 0.023 N1 C2 #5 H23 40 1 5 0 112.001 2.131 0.014 0.024 0.335 H23 C2 #5 N1 5 1 40 0 112.001 2.131 0.002 0.000 0.023 H21 C2 #5 H22 5 1 5 0 108.161 -0.675 0.003 -0.001 0.115 H22 C2 #5 H21 5 1 5 0 108.161 -0.675 0.001 0.000 0.115 H21 C2 #5 H23 5 1 5 0 106.580 -2.256 0.003 -0.002 0.115 H23 C2 #5 H21 5 1 5 0 106.580 -2.256 0.002 -0.001 0.115 H22 C2 #5 H23 5 1 5 0 108.888 0.052 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 108.888 0.052 0.002 0.000 0.115 N1 C3 #6 H31 40 1 5 0 111.000 1.130 0.015 0.014 0.335 H31 C3 #6 N1 5 1 40 0 111.000 1.130 0.003 0.000 0.023 N1 C3 #6 H32 40 1 5 0 110.592 0.722 0.015 0.009 0.335 H32 C3 #6 N1 5 1 40 0 110.592 0.722 0.002 0.000 0.023 N1 C3 #6 H33 40 1 5 0 111.314 1.444 0.015 0.018 0.335 H33 C3 #6 N1 5 1 40 0 111.314 1.444 0.002 0.000 0.023 H31 C3 #6 H32 5 1 5 0 107.917 -0.919 0.003 -0.001 0.115 H32 C3 #6 H31 5 1 5 0 107.917 -0.919 0.002 0.000 0.115 H31 C3 #6 H33 5 1 5 0 106.463 -2.373 0.003 -0.002 0.115 H33 C3 #6 H31 5 1 5 0 106.463 -2.373 0.002 -0.002 0.115 H32 C3 #6 H33 5 1 5 0 109.412 0.576 0.002 0.000 0.115 H33 C3 #6 H32 5 1 5 0 109.412 0.576 0.002 0.000 0.115 N2 C4 #7 H41 40 1 5 0 110.390 0.520 0.012 0.005 0.335 H41 C4 #7 N2 5 1 40 0 110.390 0.520 0.002 0.000 0.023 N2 C4 #7 H42 40 1 5 0 112.024 2.154 0.012 0.023 0.335 H42 C4 #7 N2 5 1 40 0 112.024 2.154 0.002 0.000 0.023 N2 C4 #7 H43 40 1 5 0 110.227 0.357 0.012 0.004 0.335 H43 C4 #7 N2 5 1 40 0 110.227 0.357 0.002 0.000 0.023 H41 C4 #7 H42 5 1 5 0 107.213 -1.623 0.002 -0.001 0.115 H42 C4 #7 H41 5 1 5 0 107.213 -1.623 0.002 -0.001 0.115 H41 C4 #7 H43 5 1 5 0 108.404 -0.432 0.002 0.000 0.115 H43 C4 #7 H41 5 1 5 0 108.404 -0.432 0.002 0.000 0.115 H42 C4 #7 H43 5 1 5 0 108.461 -0.375 0.002 0.000 0.115 H43 C4 #7 H42 5 1 5 0 108.461 -0.375 0.002 0.000 0.115 N2 C5 #8 H51 40 1 5 0 110.508 0.638 0.012 0.006 0.335 H51 C5 #8 N2 5 1 40 0 110.508 0.638 0.003 0.000 0.023 N2 C5 #8 H52 40 1 5 0 110.709 0.839 0.012 0.008 0.335 H52 C5 #8 N2 5 1 40 0 110.709 0.839 0.002 0.000 0.023 N2 C5 #8 H53 40 1 5 0 111.380 1.510 0.012 0.015 0.335 H53 C5 #8 N2 5 1 40 0 111.380 1.510 0.002 0.000 0.023 H51 C5 #8 H52 5 1 5 0 108.043 -0.793 0.003 -0.001 0.115 H52 C5 #8 H51 5 1 5 0 108.043 -0.793 0.002 0.000 0.115 H51 C5 #8 H53 5 1 5 0 106.949 -1.887 0.003 -0.001 0.115 H53 C5 #8 H51 5 1 5 0 106.949 -1.887 0.002 -0.001 0.115 H52 C5 #8 H53 5 1 5 0 109.120 0.284 0.002 0.000 0.115 H53 C5 #8 H52 5 1 5 0 109.120 0.284 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4572 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C3 #6 3 40 1 1 6.601 0.029 0.030 C1 N1 C3 C2 #5 3 40 1 1 -6.678 0.029 0.030 C2 N1 C3 C1 #4 1 40 1 3 6.147 0.025 0.030 C1 N2 C4 C5 #8 3 40 1 1 7.673 0.039 0.030 C1 N2 C5 C4 #7 3 40 1 1 -7.866 0.041 0.030 C4 N2 C5 C1 #4 1 40 1 3 7.248 0.035 0.030 P1 C1 N1 N2 #3 75 3 40 40 0.339 0.000 0.130 P1 C1 N2 N1 #2 75 3 40 40 -0.336 0.000 0.130 N1 C1 N2 P1 #1 40 3 40 75 0.319 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1977 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #4 N1 #2 C2 75 3 40 1 0 149.306 1.016 0.000 3.900 0.000 P1 C1 #4 N1 #2 C3 75 3 40 1 0 -22.811 0.586 0.000 3.900 0.000 P1 C1 #4 N2 #3 C4 75 3 40 1 0 127.045 2.485 0.000 3.900 0.000 P1 C1 #4 N2 #3 C5 75 3 40 1 0 -43.759 1.866 0.000 3.900 0.000 N1 C1 #4 P1 #1 H1 40 3 75 71 0 178.763 0.009 0.000 19.000 0.000 N1 C1 #4 N2 #3 C4 40 3 40 1 0 -52.581 2.460 0.000 3.900 0.000 N1 C1 #4 N2 #3 C5 40 3 40 1 0 136.615 1.840 0.000 3.900 0.000 N2 C1 #4 P1 #1 H1 40 3 75 71 0 -0.840 0.004 0.000 19.000 0.000 N2 C1 #4 N1 #2 C2 40 3 40 1 0 -31.072 1.039 0.000 3.900 0.000 N2 C1 #4 N1 #2 C3 40 3 40 1 0 156.811 0.605 0.000 3.900 0.000 C1 N1 #2 C2 #5 H21 3 40 1 5 0 -139.636 0.190 0.000 0.000 0.250 C1 N1 #2 C2 #5 H22 3 40 1 5 0 100.649 0.191 0.000 0.000 0.250 C1 N1 #2 C2 #5 H23 3 40 1 5 0 -20.722 0.183 0.000 0.000 0.250 C1 N1 #2 C3 #6 H31 3 40 1 5 0 -160.299 0.061 0.000 0.000 0.250 C1 N1 #2 C3 #6 H32 3 40 1 5 0 79.951 0.062 0.000 0.000 0.250 C1 N1 #2 C3 #6 H33 3 40 1 5 0 -41.900 0.052 0.000 0.000 0.250 C1 N2 #3 C4 #7 H41 3 40 1 5 0 -125.423 0.245 0.000 0.000 0.250 C1 N2 #3 C4 #7 H42 3 40 1 5 0 -6.022 0.244 0.000 0.000 0.250 C1 N2 #3 C4 #7 H43 3 40 1 5 0 114.847 0.245 0.000 0.000 0.250 C1 N2 #3 C5 #8 H51 3 40 1 5 0 -149.080 0.131 0.000 0.000 0.250 C1 N2 #3 C5 #8 H52 3 40 1 5 0 91.254 0.133 0.000 0.000 0.250 C1 N2 #3 C5 #8 H53 3 40 1 5 0 -30.351 0.123 0.000 0.000 0.250 C2 N1 #2 C3 #6 H31 1 40 1 5 0 27.042 0.144 0.000 0.000 0.250 C2 N1 #2 C3 #6 H32 1 40 1 5 0 -92.709 0.143 0.000 0.000 0.250 C2 N1 #2 C3 #6 H33 1 40 1 5 0 145.441 0.155 0.000 0.000 0.250 C3 N1 #2 C2 #5 H21 1 40 1 5 0 33.108 0.105 0.000 0.000 0.250 C3 N1 #2 C2 #5 H22 1 40 1 5 0 -86.607 0.103 0.000 0.000 0.250 C3 N1 #2 C2 #5 H23 1 40 1 5 0 152.021 0.112 0.000 0.000 0.250 C4 N2 #3 C5 #8 H51 1 40 1 5 0 39.605 0.065 0.000 0.000 0.250 C4 N2 #3 C5 #8 H52 1 40 1 5 0 -80.061 0.063 0.000 0.000 0.250 C4 N2 #3 C5 #8 H53 1 40 1 5 0 158.334 0.072 0.000 0.000 0.250 C5 N2 #3 C4 #7 H41 1 40 1 5 0 46.105 0.032 0.000 0.000 0.250 C5 N2 #3 C4 #7 H42 1 40 1 5 0 165.506 0.034 0.000 0.000 0.250 C5 N2 #3 C4 #7 H43 1 40 1 5 0 -73.625 0.030 0.000 0.000 0.250 TOTAL TORSION STRAIN ENERGY = 14.8267 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -46.446 16.465 36.107 -19.642 -77.738 14.827 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 P1 #1 4.036 -0.067 0.332 -0.399 -7.722 4.393 0.115 C2 #5 N2 #3 2.849 1.582 2.671 -1.089 -24.991 3.914 0.070 C3 #6 P1 #1 3.160 2.985 4.912 -1.928 -9.828 4.393 0.115 C3 #6 N2 #3 3.692 -0.058 0.146 -0.205 -19.365 3.914 0.070 C4 #7 P1 #1 3.896 0.008 0.509 -0.502 -7.996 4.393 0.115 C4 #7 N1 #2 2.961 0.969 1.821 -0.851 -24.063 3.914 0.070 C4 #7 C2 #5 3.155 0.393 0.965 -0.572 14.117 3.938 0.068 C4 #7 C3 #6 4.200 -0.059 0.029 -0.089 10.644 3.938 0.068 C5 #8 P1 #1 3.252 2.115 3.721 -1.607 -9.556 4.393 0.115 C5 #8 N1 #2 3.611 -0.044 0.192 -0.236 -19.791 3.914 0.070 C5 #8 C2 #5 3.957 -0.068 0.064 -0.131 11.291 3.938 0.068 H1 #9 N2 #3 2.624 -0.017 0.016 -0.033 -7.033 2.602 0.017 H1 #9 C5 #8 2.603 0.220 0.514 -0.294 4.426 3.276 0.033 H21 #10 N2 #3 3.867 -0.024 0.010 -0.035 0.000 3.563 0.030 H21 #10 C1 #4 3.308 -0.012 0.089 -0.101 0.000 3.633 0.027 H21 #10 C3 #6 2.562 0.823 1.327 -0.504 0.000 3.599 0.028 H22 #11 N2 #3 3.179 -0.002 0.123 -0.125 0.000 3.563 0.030 H22 #11 C1 #4 3.081 0.046 0.206 -0.160 0.000 3.633 0.027 H22 #11 C3 #6 2.937 0.115 0.325 -0.210 0.000 3.599 0.028 H22 #11 C4 #7 2.960 0.099 0.299 -0.200 0.000 3.599 0.028 H23 #12 P1 #1 4.192 -0.037 0.036 -0.072 0.000 4.182 0.037 H23 #12 N2 #3 2.612 0.619 1.062 -0.443 0.000 3.563 0.030 H23 #12 C1 #4 2.639 0.639 1.073 -0.434 0.000 3.633 0.027 H23 #12 C3 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H23 #12 C4 #7 3.073 0.038 0.195 -0.157 0.000 3.599 0.028 H23 #12 C5 #8 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H31 #13 P1 #1 4.240 -0.036 0.031 -0.067 0.000 4.182 0.037 H31 #13 C1 #4 3.382 -0.020 0.068 -0.088 0.000 3.633 0.027 H31 #13 C2 #5 2.537 0.920 1.457 -0.537 0.000 3.599 0.028 H31 #13 H21 #10 2.389 0.116 0.294 -0.177 0.000 2.970 0.022 H31 #13 H22 #11 2.736 -0.013 0.060 -0.074 0.000 2.970 0.022 H32 #14 P1 #1 3.211 0.413 0.820 -0.406 0.000 4.182 0.037 H32 #14 C1 #4 2.958 0.118 0.327 -0.208 0.000 3.633 0.027 H32 #14 C2 #5 2.992 0.078 0.265 -0.187 0.000 3.599 0.028 H32 #14 H21 #10 2.816 -0.019 0.042 -0.061 0.000 2.970 0.022 H33 #15 P1 #1 3.028 0.884 1.476 -0.591 0.000 4.182 0.037 H33 #15 C1 #4 2.732 0.414 0.761 -0.348 0.000 3.633 0.027 H33 #15 C2 #5 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H41 #16 P1 #1 4.333 -0.035 0.023 -0.058 0.000 4.182 0.037 H41 #16 C1 #4 3.222 0.002 0.122 -0.120 0.000 3.633 0.027 H41 #16 C5 #8 2.637 0.588 1.009 -0.420 0.000 3.599 0.028 H42 #17 P1 #1 3.987 -0.033 0.067 -0.100 0.000 4.182 0.037 H42 #17 N1 #2 2.730 0.345 0.679 -0.334 0.000 3.563 0.030 H42 #17 C1 #4 2.590 0.792 1.280 -0.488 0.000 3.633 0.027 H42 #17 C2 #5 3.060 0.044 0.205 -0.161 0.000 3.599 0.028 H42 #17 C3 #6 3.691 -0.027 0.020 -0.048 0.000 3.599 0.028 H42 #17 C5 #8 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H42 #17 H22 #11 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H43 #18 N1 #2 3.367 -0.025 0.061 -0.086 0.000 3.563 0.030 H43 #18 C1 #4 3.159 0.018 0.154 -0.136 0.000 3.633 0.027 H43 #18 C2 #5 3.057 0.045 0.207 -0.162 0.000 3.599 0.028 H43 #18 C5 #8 2.838 0.212 0.475 -0.262 0.000 3.599 0.028 H43 #18 H22 #11 2.707 -0.010 0.069 -0.079 0.000 2.970 0.022 H43 #18 H23 #12 2.779 -0.017 0.050 -0.067 0.000 2.970 0.022 H51 #19 P1 #1 4.317 -0.035 0.024 -0.060 0.000 4.182 0.037 H51 #19 C1 #4 3.344 -0.017 0.078 -0.094 0.000 3.633 0.027 H51 #19 C4 #7 2.598 0.701 1.162 -0.461 0.000 3.599 0.028 H51 #19 H41 #16 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022 H51 #19 H43 #18 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H52 #20 P1 #1 3.347 0.216 0.528 -0.311 0.000 4.182 0.037 H52 #20 C1 #4 3.035 0.068 0.245 -0.177 0.000 3.633 0.027 H52 #20 C4 #7 2.896 0.151 0.381 -0.230 0.000 3.599 0.028 H52 #20 H1 #9 2.288 0.080 0.234 -0.154 0.000 2.792 0.021 H52 #20 H41 #16 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H53 #21 P1 #1 3.145 0.551 1.015 -0.464 0.000 4.182 0.037 H53 #21 N1 #2 3.734 -0.027 0.016 -0.044 0.000 3.563 0.030 H53 #21 C1 #4 2.680 0.528 0.921 -0.393 0.000 3.633 0.027 H53 #21 C4 #7 3.378 -0.022 0.062 -0.085 0.000 3.599 0.028 H53 #21 H1 #9 2.622 -0.017 0.047 -0.064 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FENYIG : T-BUTYL 2-DIAZO-1,3-DIOXO-HEXAHYDRO-1H-PYRAZOLO(1,2-A)-PYRI 9909908411 MOL halgren O E = 14.9265 G = 7.29E-07 MMFF94S New Structure Name/Conformational Index: FENYIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 C2 #3 3 C3 #4 3 O2 #5 7 N1 #6 10 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 N2 #11 10 N3 #12 53 N4 #13 47 C8 #14 3 O3 #15 7 O4 #16 6 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON O1 #2 O=CN C2 #3 C=N C3 #4 C=ON O2 #5 O=CN N1 #6 NC=O C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR N2 #11 NC=O N3 #12 =N= N4 #13 NAZT C8 #14 COO O3 #15 O=CO O4 #16 OC=O C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.630 O1 #2 -0.570 C2 #3 0.013 C3 #4 0.630 O2 #5 -0.570 N1 #6 -0.360 C4 #7 0.361 C5 #8 0.000 C6 #9 0.000 C7 #10 0.300 N2 #11 -0.360 N3 #12 0.357 N4 #13 -0.370 C8 #14 0.659 O3 #15 -0.570 O4 #16 -0.430 C9 #17 0.280 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O2 #5 0.000 N1 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 N3 #12 0.000 N4 #13 0.000 C8 #14 0.000 O3 #15 0.000 O4 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.92653 Bond Stretching 3.61798 Angle Bending 30.67756 Out-of-Plane Bending 0.71920 Stretch-Bend -0.35181 Bond Torsion Rotatable Bonds 3.75603 Ring Bonds -7.08957 Total Torsion -3.33353 Nonbonded vdW Repulsion 54.27739 vdW Attraction -36.95378 Net vdW 17.32361 Electrostatic -33.72646 RMS gradient = 3.61E-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 ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.207 1.222 -0.015 0.226 12.950 C1 #1 C2 #3 3 3 1 1.471 1.489 -0.018 0.102 4.418 C1 #1 N2 #11 3 10 0 1.379 1.369 0.010 0.042 5.829 C2 #3 C3 #4 3 3 1 1.471 1.489 -0.018 0.108 4.418 C2 #3 N3 #12 3 53 0 1.299 1.320 -0.021 0.249 7.637 C3 #4 O2 #5 3 7 0 1.206 1.222 -0.016 0.239 12.950 C3 #4 N1 #6 3 10 0 1.377 1.369 0.008 0.024 5.829 N1 #6 C4 #7 10 1 0 1.452 1.436 0.016 0.083 4.664 N1 #6 N2 #11 10 10 0 1.425 1.374 0.051 0.682 3.977 C4 #7 C5 #8 1 1 0 1.529 1.508 0.021 0.134 4.258 C4 #7 C8 #14 1 3 0 1.534 1.492 0.042 0.489 4.190 C4 #7 H1 #21 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #8 C6 #9 1 1 0 1.529 1.508 0.021 0.125 4.258 C5 #8 H2 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H3 #23 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #9 C7 #10 1 1 0 1.522 1.508 0.014 0.059 4.258 C6 #9 H4 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #9 H5 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #10 N2 #11 1 10 0 1.443 1.436 0.007 0.016 4.664 C7 #10 H6 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #10 H7 #27 1 5 0 1.097 1.093 0.004 0.004 4.766 N3 #12 N4 #13 53 47 0 1.141 1.140 0.001 0.001 12.192 C8 #14 O3 #15 3 7 0 1.223 1.222 0.001 0.002 12.950 C8 #14 O4 #16 3 6 0 1.363 1.355 0.008 0.024 5.801 O4 #16 C9 #17 6 1 0 1.452 1.418 0.034 0.386 5.047 C9 #17 C10 #18 1 1 0 1.532 1.508 0.024 0.175 4.258 C9 #17 C11 #19 1 1 0 1.536 1.508 0.028 0.230 4.258 C9 #17 C12 #20 1 1 0 1.532 1.508 0.024 0.173 4.258 C10 #18 H8 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #18 H9 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 H10 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #19 H11 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #19 H12 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #19 H13 #33 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #20 H14 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #20 H15 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #20 H16 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 3.6180 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 3 1 125.348 117.024 8.324 1.315 0.919 O1 C1 #1 N2 7 3 10 0 132.537 127.152 5.385 0.555 0.907 C2 C1 #1 N2 3 3 10 1 101.991 110.421 -8.430 1.863 1.129 C1 C2 #3 C3 3 3 3 2 112.484 121.775 -9.291 1.656 0.822 C1 C2 #3 N3 3 3 53 1 123.794 109.169 14.625 4.926 1.170 C3 C2 #3 N3 3 3 53 1 123.721 109.169 14.552 4.880 1.170 C2 C3 #4 O2 3 3 7 1 125.966 117.024 8.942 1.510 0.919 C2 C3 #4 N1 3 3 10 1 101.980 110.421 -8.441 1.868 1.129 O2 C3 #4 N1 7 3 10 0 132.011 127.152 4.859 0.454 0.907 C3 N1 #6 C4 3 10 1 0 125.564 119.600 5.964 0.614 0.821 C3 N1 #6 N2 3 10 10 0 111.846 115.377 -3.531 0.332 1.184 C4 N1 #6 N2 1 10 10 0 120.246 111.009 9.237 2.182 1.247 N1 C4 #7 C5 10 1 1 0 112.384 109.960 2.424 0.133 1.050 N1 C4 #7 C8 10 1 3 0 109.612 102.655 6.957 0.640 0.634 N1 C4 #7 H1 10 1 5 0 106.604 107.646 -1.042 0.018 0.740 C5 C4 #7 C8 1 1 3 0 110.842 107.517 3.325 0.184 0.777 C5 C4 #7 H1 1 1 5 0 110.365 110.549 -0.184 0.000 0.636 C8 C4 #7 H1 3 1 5 0 106.799 108.385 -1.586 0.036 0.650 C4 C5 #8 C6 1 1 1 0 111.342 109.608 1.734 0.055 0.851 C4 C5 #8 H2 1 1 5 0 110.905 110.549 0.356 0.002 0.636 C4 C5 #8 H3 1 1 5 0 109.082 110.549 -1.467 0.030 0.636 C6 C5 #8 H2 1 1 5 0 109.606 110.549 -0.943 0.012 0.636 C6 C5 #8 H3 1 1 5 0 108.701 110.549 -1.848 0.048 0.636 H2 C5 #8 H3 5 1 5 0 107.083 108.836 -1.753 0.035 0.516 C5 C6 #9 C7 1 1 1 0 110.508 109.608 0.900 0.015 0.851 C5 C6 #9 H4 1 1 5 0 109.984 110.549 -0.565 0.004 0.636 C5 C6 #9 H5 1 1 5 0 109.716 110.549 -0.833 0.010 0.636 C7 C6 #9 H4 1 1 5 0 109.796 110.549 -0.753 0.008 0.636 C7 C6 #9 H5 1 1 5 0 109.743 110.549 -0.806 0.009 0.636 H4 C6 #9 H5 5 1 5 0 107.028 108.836 -1.808 0.037 0.516 C6 C7 #10 N2 1 1 10 0 112.602 109.960 2.642 0.158 1.050 C6 C7 #10 H6 1 1 5 0 110.839 110.549 0.290 0.001 0.636 C6 C7 #10 H7 1 1 5 0 110.532 110.549 -0.017 0.000 0.636 N2 C7 #10 H6 10 1 5 0 108.657 107.646 1.011 0.016 0.740 N2 C7 #10 H7 10 1 5 0 107.154 107.646 -0.492 0.004 0.740 H6 C7 #10 H7 5 1 5 0 106.820 108.836 -2.016 0.047 0.516 C1 N2 #11 N1 3 10 10 0 111.574 115.377 -3.803 0.385 1.184 C1 N2 #11 C7 3 10 1 0 125.966 119.600 6.366 0.697 0.821 N1 N2 #11 C7 10 10 1 0 119.250 111.009 8.241 1.750 1.247 C2 N3 #12 N4 3 53 47 0 179.783 180.000 -0.217 0.001 0.574 C4 C8 #14 O3 1 3 7 0 124.808 124.410 0.398 0.003 0.938 C4 C8 #14 O4 1 3 6 0 109.468 109.716 -0.248 0.001 1.043 O3 C8 #14 O4 7 3 6 0 125.684 124.425 1.259 0.040 1.155 C8 O4 #16 C9 3 6 1 0 120.781 108.055 12.726 2.986 0.923 O4 C9 #17 C10 6 1 1 0 111.193 108.133 3.060 0.199 0.992 O4 C9 #17 C11 6 1 1 0 104.680 108.133 -3.453 0.266 0.992 O4 C9 #17 C12 6 1 1 0 111.303 108.133 3.170 0.214 0.992 C10 C9 #17 C11 1 1 1 0 108.641 109.608 -0.967 0.018 0.851 C10 C9 #17 C12 1 1 1 0 112.036 109.608 2.428 0.108 0.851 C11 C9 #17 C12 1 1 1 0 108.661 109.608 -0.947 0.017 0.851 C9 C10 #18 H8 1 1 5 0 111.329 110.549 0.780 0.008 0.636 C9 C10 #18 H9 1 1 5 0 110.766 110.549 0.217 0.001 0.636 C9 C10 #18 H10 1 1 5 0 111.975 110.549 1.426 0.028 0.636 H8 C10 #18 H9 5 1 5 0 108.560 108.836 -0.276 0.001 0.516 H8 C10 #18 H10 5 1 5 0 107.368 108.836 -1.468 0.025 0.516 H9 C10 #18 H10 5 1 5 0 106.638 108.836 -2.198 0.055 0.516 C9 C11 #19 H11 1 1 5 0 111.828 110.549 1.279 0.023 0.636 C9 C11 #19 H12 1 1 5 0 110.817 110.549 0.268 0.001 0.636 C9 C11 #19 H13 1 1 5 0 110.820 110.549 0.271 0.001 0.636 H11 C11 #19 H12 5 1 5 0 108.411 108.836 -0.425 0.002 0.516 H11 C11 #19 H13 5 1 5 0 108.417 108.836 -0.419 0.002 0.516 H12 C11 #19 H13 5 1 5 0 106.352 108.836 -2.484 0.071 0.516 C9 C12 #20 H14 1 1 5 0 111.327 110.549 0.778 0.008 0.636 C9 C12 #20 H15 1 1 5 0 111.970 110.549 1.421 0.028 0.636 C9 C12 #20 H16 1 1 5 0 110.779 110.549 0.230 0.001 0.636 H14 C12 #20 H15 5 1 5 0 107.374 108.836 -1.462 0.024 0.516 H14 C12 #20 H16 5 1 5 0 108.548 108.836 -0.288 0.001 0.516 H15 C12 #20 H16 5 1 5 0 106.638 108.836 -2.198 0.056 0.516 TOTAL ANGLE STRAIN ENERGY = 30.6776 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 3 1 125.348 8.324 -0.015 -0.277 0.866 C2 C1 #1 O1 3 3 7 1 125.348 8.324 -0.018 0.034 -0.093 O1 C1 #1 N2 7 3 10 0 132.537 5.385 -0.015 -0.160 0.771 N2 C1 #1 O1 10 3 7 0 132.537 5.385 0.010 0.048 0.353 C2 C1 #1 N2 3 3 10 1 101.991 -8.430 -0.018 0.112 0.300 N2 C1 #1 C2 10 3 3 1 101.991 -8.430 0.010 -0.064 0.300 C1 C2 #3 C3 3 3 3 3 112.484 -9.291 -0.018 0.123 0.300 C3 C2 #3 C1 3 3 3 3 112.484 -9.291 -0.018 0.127 0.300 C1 C2 #3 N3 3 3 53 1 123.794 14.625 -0.018 -0.194 0.300 N3 C2 #3 C1 53 3 3 1 123.794 14.625 -0.021 -0.230 0.300 C3 C2 #3 N3 3 3 53 1 123.721 14.552 -0.018 -0.199 0.300 N3 C2 #3 C3 53 3 3 1 123.721 14.552 -0.021 -0.229 0.300 C2 C3 #4 O2 3 3 7 1 125.966 8.942 -0.018 0.038 -0.093 O2 C3 #4 C2 7 3 3 1 125.966 8.942 -0.016 -0.307 0.866 C2 C3 #4 N1 3 3 10 1 101.980 -8.441 -0.018 0.115 0.300 N1 C3 #4 C2 10 3 3 1 101.980 -8.441 0.008 -0.048 0.300 O2 C3 #4 N1 7 3 10 0 132.011 4.859 -0.016 -0.148 0.771 N1 C3 #4 O2 10 3 7 0 132.011 4.859 0.008 0.033 0.353 C3 N1 #6 C4 3 10 1 0 125.564 5.964 0.008 0.038 0.340 C4 N1 #6 C3 1 10 3 0 125.564 5.964 0.016 -0.005 -0.021 C3 N1 #6 N2 3 10 10 0 111.846 -3.531 0.008 -0.020 0.300 N2 N1 #6 C3 10 10 3 0 111.846 -3.531 0.051 -0.137 0.300 C4 N1 #6 N2 1 10 10 0 120.246 9.237 0.016 0.111 0.300 N2 N1 #6 C4 10 10 1 0 120.246 9.237 0.051 0.358 0.300 N1 C4 #7 C5 10 1 1 0 112.384 2.424 0.016 0.033 0.338 C5 C4 #7 N1 1 1 10 0 112.384 2.424 0.021 0.024 0.187 N1 C4 #7 C8 10 1 3 0 109.612 6.957 0.016 0.054 0.195 C8 C4 #7 N1 3 1 10 0 109.612 6.957 0.042 0.028 0.038 N1 C4 #7 H1 10 1 5 0 106.604 -1.042 0.016 -0.011 0.261 H1 C4 #7 N1 5 1 10 0 106.604 -1.042 0.004 0.000 0.043 C5 C4 #7 C8 1 1 3 0 110.842 3.325 0.021 0.038 0.211 C8 C4 #7 C5 3 1 1 0 110.842 3.325 0.042 0.032 0.092 C5 C4 #7 H1 1 1 5 0 110.365 -0.184 0.021 -0.002 0.227 H1 C4 #7 C5 5 1 1 0 110.365 -0.184 0.004 0.000 0.070 C8 C4 #7 H1 3 1 5 0 106.799 -1.586 0.042 -0.026 0.157 H1 C4 #7 C8 5 1 3 0 106.799 -1.586 0.004 -0.002 0.115 C4 C5 #8 C6 1 1 1 0 111.342 1.734 0.021 0.019 0.206 C6 C5 #8 C4 1 1 1 0 111.342 1.734 0.021 0.019 0.206 C4 C5 #8 H2 1 1 5 0 110.905 0.356 0.021 0.004 0.227 H2 C5 #8 C4 5 1 1 0 110.905 0.356 0.003 0.000 0.070 C4 C5 #8 H3 1 1 5 0 109.082 -1.467 0.021 -0.018 0.227 H3 C5 #8 C4 5 1 1 0 109.082 -1.467 0.004 -0.001 0.070 C6 C5 #8 H2 1 1 5 0 109.606 -0.943 0.021 -0.011 0.227 H2 C5 #8 C6 5 1 1 0 109.606 -0.943 0.003 0.000 0.070 C6 C5 #8 H3 1 1 5 0 108.701 -1.848 0.021 -0.022 0.227 H3 C5 #8 C6 5 1 1 0 108.701 -1.848 0.004 -0.001 0.070 H2 C5 #8 H3 5 1 5 0 107.083 -1.753 0.003 -0.002 0.115 H3 C5 #8 H2 5 1 5 0 107.083 -1.753 0.004 -0.002 0.115 C5 C6 #9 C7 1 1 1 0 110.508 0.900 0.021 0.010 0.206 C7 C6 #9 C5 1 1 1 0 110.508 0.900 0.014 0.007 0.206 C5 C6 #9 H4 1 1 5 0 109.984 -0.565 0.021 -0.007 0.227 H4 C6 #9 C5 5 1 1 0 109.984 -0.565 0.003 0.000 0.070 C5 C6 #9 H5 1 1 5 0 109.716 -0.833 0.021 -0.010 0.227 H5 C6 #9 C5 5 1 1 0 109.716 -0.833 0.003 -0.001 0.070 C7 C6 #9 H4 1 1 5 0 109.796 -0.753 0.014 -0.006 0.227 H4 C6 #9 C7 5 1 1 0 109.796 -0.753 0.003 0.000 0.070 C7 C6 #9 H5 1 1 5 0 109.743 -0.806 0.014 -0.006 0.227 H5 C6 #9 C7 5 1 1 0 109.743 -0.806 0.003 0.000 0.070 H4 C6 #9 H5 5 1 5 0 107.028 -1.808 0.003 -0.001 0.115 H5 C6 #9 H4 5 1 5 0 107.028 -1.808 0.003 -0.002 0.115 C6 C7 #10 N2 1 1 10 0 112.602 2.642 0.014 0.018 0.187 N2 C7 #10 C6 10 1 1 0 112.602 2.642 0.007 0.015 0.338 C6 C7 #10 H6 1 1 5 0 110.839 0.290 0.014 0.002 0.227 H6 C7 #10 C6 5 1 1 0 110.839 0.290 0.003 0.000 0.070 C6 C7 #10 H7 1 1 5 0 110.532 -0.017 0.014 0.000 0.227 H7 C7 #10 C6 5 1 1 0 110.532 -0.017 0.004 0.000 0.070 N2 C7 #10 H6 10 1 5 0 108.657 1.011 0.007 0.005 0.261 H6 C7 #10 N2 5 1 10 0 108.657 1.011 0.003 0.000 0.043 N2 C7 #10 H7 10 1 5 0 107.154 -0.492 0.007 -0.002 0.261 H7 C7 #10 N2 5 1 10 0 107.154 -0.492 0.004 0.000 0.043 H6 C7 #10 H7 5 1 5 0 106.820 -2.016 0.003 -0.001 0.115 H7 C7 #10 H6 5 1 5 0 106.820 -2.016 0.004 -0.002 0.115 C1 N2 #11 N1 3 10 10 0 111.574 -3.803 0.010 -0.029 0.300 N1 N2 #11 C1 10 10 3 0 111.574 -3.803 0.051 -0.147 0.300 C1 N2 #11 C7 3 10 1 0 125.966 6.366 0.010 0.055 0.340 C7 N2 #11 C1 1 10 3 0 125.966 6.366 0.007 -0.002 -0.021 N1 N2 #11 C7 10 10 1 0 119.250 8.241 0.051 0.319 0.300 C7 N2 #11 N1 1 10 10 0 119.250 8.241 0.007 0.043 0.300 C4 C8 #14 O3 1 3 7 0 124.808 0.398 0.042 0.006 0.154 O3 C8 #14 C4 7 3 1 0 124.808 0.398 0.001 0.001 0.856 C4 C8 #14 O4 1 3 6 0 109.468 -0.248 0.042 -0.009 0.338 O4 C8 #14 C4 6 3 1 0 109.468 -0.248 0.008 -0.003 0.732 O3 C8 #14 O4 7 3 6 0 125.684 1.259 0.001 0.003 0.578 O4 C8 #14 O3 6 3 7 0 125.684 1.259 0.008 0.012 0.494 C8 O4 #16 C9 3 6 1 0 120.781 12.726 0.008 0.061 0.252 C9 O4 #16 C8 1 6 3 0 120.781 12.726 0.034 -0.165 -0.153 O4 C9 #17 C10 6 1 1 0 111.193 3.060 0.034 0.108 0.417 C10 C9 #17 O4 1 1 6 0 111.193 3.060 0.024 0.033 0.173 O4 C9 #17 C11 6 1 1 0 104.680 -3.453 0.034 -0.122 0.417 C11 C9 #17 O4 1 1 6 0 104.680 -3.453 0.028 -0.042 0.173 O4 C9 #17 C12 6 1 1 0 111.303 3.170 0.034 0.112 0.417 C12 C9 #17 O4 1 1 6 0 111.303 3.170 0.024 0.034 0.173 C10 C9 #17 C11 1 1 1 0 108.641 -0.967 0.024 -0.012 0.206 C11 C9 #17 C10 1 1 1 0 108.641 -0.967 0.028 -0.014 0.206 C10 C9 #17 C12 1 1 1 0 112.036 2.428 0.024 0.031 0.206 C12 C9 #17 C10 1 1 1 0 112.036 2.428 0.024 0.031 0.206 C11 C9 #17 C12 1 1 1 0 108.661 -0.947 0.028 -0.014 0.206 C12 C9 #17 C11 1 1 1 0 108.661 -0.947 0.024 -0.012 0.206 C9 C10 #18 H8 1 1 5 0 111.329 0.780 0.024 0.011 0.227 H8 C10 #18 C9 5 1 1 0 111.329 0.780 0.002 0.000 0.070 C9 C10 #18 H9 1 1 5 0 110.766 0.217 0.024 0.003 0.227 H9 C10 #18 C9 5 1 1 0 110.766 0.217 0.003 0.000 0.070 C9 C10 #18 H10 1 1 5 0 111.975 1.426 0.024 0.020 0.227 H10 C10 #18 C9 5 1 1 0 111.975 1.426 0.001 0.000 0.070 H8 C10 #18 H9 5 1 5 0 108.560 -0.276 0.002 0.000 0.115 H9 C10 #18 H8 5 1 5 0 108.560 -0.276 0.003 0.000 0.115 H8 C10 #18 H10 5 1 5 0 107.368 -1.468 0.002 -0.001 0.115 H10 C10 #18 H8 5 1 5 0 107.368 -1.468 0.001 0.000 0.115 H9 C10 #18 H10 5 1 5 0 106.638 -2.198 0.003 -0.002 0.115 H10 C10 #18 H9 5 1 5 0 106.638 -2.198 0.001 -0.001 0.115 C9 C11 #19 H11 1 1 5 0 111.828 1.279 0.028 0.021 0.227 H11 C11 #19 C9 5 1 1 0 111.828 1.279 0.002 0.000 0.070 C9 C11 #19 H12 1 1 5 0 110.817 0.268 0.028 0.004 0.227 H12 C11 #19 C9 5 1 1 0 110.817 0.268 0.003 0.000 0.070 C9 C11 #19 H13 1 1 5 0 110.820 0.271 0.028 0.004 0.227 H13 C11 #19 C9 5 1 1 0 110.820 0.271 0.003 0.000 0.070 H11 C11 #19 H12 5 1 5 0 108.411 -0.425 0.002 0.000 0.115 H12 C11 #19 H11 5 1 5 0 108.411 -0.425 0.003 0.000 0.115 H11 C11 #19 H13 5 1 5 0 108.417 -0.419 0.002 0.000 0.115 H13 C11 #19 H11 5 1 5 0 108.417 -0.419 0.003 0.000 0.115 H12 C11 #19 H13 5 1 5 0 106.352 -2.484 0.003 -0.002 0.115 H13 C11 #19 H12 5 1 5 0 106.352 -2.484 0.003 -0.002 0.115 C9 C12 #20 H14 1 1 5 0 111.327 0.778 0.024 0.011 0.227 H14 C12 #20 C9 5 1 1 0 111.327 0.778 0.002 0.000 0.070 C9 C12 #20 H15 1 1 5 0 111.970 1.421 0.024 0.020 0.227 H15 C12 #20 C9 5 1 1 0 111.970 1.421 0.001 0.000 0.070 C9 C12 #20 H16 1 1 5 0 110.779 0.230 0.024 0.003 0.227 H16 C12 #20 C9 5 1 1 0 110.779 0.230 0.003 0.000 0.070 H14 C12 #20 H15 5 1 5 0 107.374 -1.462 0.002 -0.001 0.115 H15 C12 #20 H14 5 1 5 0 107.374 -1.462 0.001 0.000 0.115 H14 C12 #20 H16 5 1 5 0 108.548 -0.288 0.002 0.000 0.115 H16 C12 #20 H14 5 1 5 0 108.548 -0.288 0.003 0.000 0.115 H15 C12 #20 H16 5 1 5 0 106.638 -2.198 0.001 -0.001 0.115 H16 C12 #20 H15 5 1 5 0 106.638 -2.198 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3518 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N2 #11 7 3 3 10 3.551 0.036 0.130 O1 C1 N2 C2 #3 7 3 10 3 -3.931 0.044 0.130 C2 C1 N2 O1 #2 3 3 10 7 2.960 0.025 0.130 C1 C2 C3 N3 #12 3 3 3 53 -0.141 0.000 0.130 C1 C2 N3 C3 #4 3 3 53 3 0.157 0.000 0.130 C3 C2 N3 C1 #1 3 3 53 3 -0.157 0.000 0.130 C2 C3 O2 N1 #6 3 3 7 10 -2.107 0.013 0.130 C2 C3 N1 O2 #5 3 3 10 7 1.743 0.009 0.130 O2 C3 N1 C2 #3 7 3 10 3 -2.295 0.015 0.130 C3 N1 C4 N2 #11 3 10 1 10 -16.200 0.086 0.015 C3 N1 N2 C4 #7 3 10 10 1 14.153 0.066 0.015 C4 N1 N2 C3 #4 1 10 10 3 -15.231 0.076 0.015 C1 N2 N1 C7 #10 3 10 10 1 16.538 0.090 0.015 C1 N2 C7 N1 #6 3 10 1 10 -19.090 0.120 0.015 N1 N2 C7 C1 #1 10 10 1 3 17.662 0.103 0.015 C4 C8 O3 O4 #16 1 3 7 6 -2.074 0.013 0.141 C4 C8 O4 O3 #15 1 3 6 7 1.806 0.010 0.141 O3 C8 O4 C4 #7 7 3 6 1 -2.096 0.014 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7192 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #3 C3 #4 O2 3 3 3 7 1 -177.764 0.001 0.000 0.600 0.000 C1 C2 #3 C3 #4 N1 3 3 3 10 1 0.082 0.000 0.000 0.600 0.000 C1 N2 #11 N1 #6 C3 3 10 10 3 0 3.814 0.000 0.000 0.000 0.000 C1 N2 #11 N1 #6 C4 3 10 10 1 0 167.372 0.000 0.000 0.000 0.000 C1 N2 #11 C7 #10 C6 3 10 1 1 0 -163.363 0.174 -0.884 0.578 0.818 C1 N2 #11 C7 #10 H6 3 10 1 5 0 -40.183 -1.443 -2.334 1.517 -0.065 C1 N2 #11 C7 #10 H7 3 10 1 5 0 74.895 -0.067 -2.334 1.517 -0.065 O1 C1 #1 C2 #3 C3 7 3 3 3 1 -174.342 0.006 0.000 0.600 0.000 O1 C1 #1 C2 #3 N3 7 3 3 53 1 5.488 0.005 0.000 0.600 0.000 O1 C1 #1 N2 #11 N1 7 3 10 10 0 172.625 0.099 0.000 6.000 0.000 O1 C1 #1 N2 #11 C7 7 3 10 1 0 13.216 -0.159 -0.491 6.218 0.000 C2 C1 #1 N2 #11 N1 3 3 10 10 2 -3.356 0.021 0.000 6.000 0.000 C2 C1 #1 N2 #11 C7 3 3 10 1 2 -162.765 0.527 0.000 6.000 0.000 C2 C3 #4 N1 #6 C4 3 3 10 1 2 -164.709 0.417 0.000 6.000 0.000 C2 C3 #4 N1 #6 N2 3 3 10 10 2 -2.202 0.009 0.000 6.000 0.000 C3 C2 #3 C1 #1 N2 3 3 3 10 1 2.028 0.001 0.000 0.600 0.000 C3 N1 #6 C4 #7 C5 3 10 1 1 0 -163.639 0.169 -0.884 0.578 0.818 C3 N1 #6 C4 #7 C8 3 10 1 3 0 72.634 -0.171 3.219 -2.699 1.875 C3 N1 #6 C4 #7 H1 3 10 1 5 0 -42.606 -1.343 -2.334 1.517 -0.065 C3 N1 #6 N2 #11 C7 3 10 10 1 0 164.772 0.000 0.000 0.000 0.000 O2 C3 #4 C2 #3 N3 7 3 3 53 1 2.406 0.001 0.000 0.600 0.000 O2 C3 #4 N1 #6 C4 7 3 10 1 0 12.945 -0.173 -0.491 6.218 0.000 O2 C3 #4 N1 #6 N2 7 3 10 10 0 175.452 0.038 0.000 6.000 0.000 N1 C3 #4 C2 #3 N3 10 3 3 53 1 -179.748 0.000 0.000 0.600 0.000 N1 C4 #7 C5 #8 C6 10 1 1 1 0 -47.595 0.031 0.000 0.000 0.300 N1 C4 #7 C5 #8 H2 10 1 1 5 0 -169.932 0.028 0.000 0.000 0.418 N1 C4 #7 C5 #8 H3 10 1 1 5 0 72.366 0.042 0.000 0.000 0.418 N1 C4 #7 C8 #14 O3 10 1 3 7 0 27.412 2.680 0.530 2.905 2.756 N1 C4 #7 C8 #14 O4 10 1 3 6 0 -154.787 0.185 0.000 0.400 0.300 N1 N2 #11 C7 #10 C6 10 10 1 1 0 38.652 0.084 0.000 0.000 0.300 N1 N2 #11 C7 #10 H6 10 10 1 5 0 161.833 0.063 0.000 0.000 0.300 N1 N2 #11 C7 #10 H7 10 10 1 5 0 -83.089 0.097 0.000 0.000 0.300 C4 N1 #6 N2 #11 C7 1 10 10 1 0 -31.669 0.000 0.000 0.000 0.000 C4 C5 #8 C6 #9 C7 1 1 1 1 0 56.223 0.554 0.103 0.681 0.332 C4 C5 #8 C6 #9 H4 1 1 1 5 0 177.607 0.000 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H5 1 1 1 5 0 -64.920 -0.058 0.639 -0.630 0.264 C4 C8 #14 O4 #16 C9 1 3 6 1 0 -179.857 0.000 -1.244 5.482 0.365 C5 C4 #7 N1 #6 N2 1 1 10 10 0 35.202 0.110 0.000 0.000 0.300 C5 C4 #7 C8 #14 O3 1 1 3 7 0 -97.214 0.720 0.825 0.139 0.325 C5 C4 #7 C8 #14 O4 1 1 3 6 0 80.586 -0.339 -0.117 -0.333 0.202 C5 C6 #9 C7 #10 N2 1 1 1 10 0 -50.964 0.016 0.000 0.000 0.300 C5 C6 #9 C7 #10 H6 1 1 1 5 0 -172.918 0.002 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H7 1 1 1 5 0 68.841 -0.099 0.639 -0.630 0.264 C6 C5 #8 C4 #7 C8 1 1 1 3 0 75.444 -0.083 0.066 -0.156 0.143 C6 C5 #8 C4 #7 H1 1 1 1 5 0 -166.445 0.006 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H2 1 1 1 5 0 179.306 0.000 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H3 1 1 1 5 0 -63.963 -0.046 0.639 -0.630 0.264 N2 C1 #1 C2 #3 N3 10 3 3 53 1 -178.142 0.001 0.000 0.600 0.000 N2 N1 #6 C4 #7 C8 10 10 1 3 0 -88.524 0.138 0.000 0.000 0.300 N2 N1 #6 C4 #7 H1 10 10 1 5 0 156.235 0.102 0.000 0.000 0.300 N2 C7 #10 C6 #9 H4 10 1 1 5 0 -172.460 0.016 0.000 0.000 0.418 N2 C7 #10 C6 #9 H5 10 1 1 5 0 70.163 0.029 0.000 0.000 0.418 C8 C4 #7 C5 #8 H2 3 1 1 5 0 -46.893 -0.185 -0.256 0.058 0.000 C8 C4 #7 C5 #8 H3 3 1 1 5 0 -164.595 -0.001 -0.256 0.058 0.000 C8 O4 #16 C9 #17 C10 3 6 1 1 0 63.600 -0.392 -0.547 0.000 0.320 C8 O4 #16 C9 #17 C11 3 6 1 1 0 -179.274 0.000 -0.547 0.000 0.320 C8 O4 #16 C9 #17 C12 3 6 1 1 0 -62.070 -0.401 -0.547 0.000 0.320 O3 C8 #14 C4 #7 H1 7 3 1 5 0 142.528 -0.240 0.659 -1.407 0.308 O3 C8 #14 O4 #16 C9 7 3 6 1 0 -2.080 -0.241 0.682 7.184 -0.935 O4 C8 #14 C4 #7 H1 6 3 1 5 0 -39.672 -0.169 0.000 -0.624 0.330 O4 C9 #17 C10 #18 H8 6 1 1 5 0 170.491 0.042 -0.654 1.072 0.279 O4 C9 #17 C10 #18 H9 6 1 1 5 0 49.594 0.103 -0.654 1.072 0.279 O4 C9 #17 C10 #18 H10 6 1 1 5 0 -69.303 0.512 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H11 6 1 1 5 0 -179.952 0.000 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H12 6 1 1 5 0 58.967 0.292 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H13 6 1 1 5 0 -58.860 0.289 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H14 6 1 1 5 0 -170.662 0.040 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H15 6 1 1 5 0 69.129 0.508 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H16 6 1 1 5 0 -49.772 0.106 -0.654 1.072 0.279 C10 C9 #17 C11 #19 H11 1 1 1 5 0 -61.086 -0.009 0.639 -0.630 0.264 C10 C9 #17 C11 #19 H12 1 1 1 5 0 177.833 0.000 0.639 -0.630 0.264 C10 C9 #17 C11 #19 H13 1 1 1 5 0 60.005 0.007 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H14 1 1 1 5 0 64.139 -0.048 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H15 1 1 1 5 0 -56.071 0.067 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H16 1 1 1 5 0 -174.971 0.001 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H8 1 1 1 5 0 55.806 0.071 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H9 1 1 1 5 0 -65.092 -0.060 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H10 1 1 1 5 0 176.012 0.001 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H14 1 1 1 5 0 -55.904 0.070 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H15 1 1 1 5 0 -176.114 0.001 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H16 1 1 1 5 0 64.986 -0.058 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H8 1 1 1 5 0 -64.248 -0.050 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H9 1 1 1 5 0 174.854 0.001 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H10 1 1 1 5 0 55.958 0.069 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H11 1 1 1 5 0 61.045 -0.008 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H12 1 1 1 5 0 -60.037 0.006 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H13 1 1 1 5 0 -177.864 0.000 0.639 -0.630 0.264 H1 C4 #7 C5 #8 H2 5 1 1 5 0 71.219 -1.028 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H3 5 1 1 5 0 -46.484 -0.451 0.284 -1.386 0.314 H2 C5 #8 C6 #9 H4 5 1 1 5 0 -59.310 -0.810 0.284 -1.386 0.314 H2 C5 #8 C6 #9 H5 5 1 1 5 0 58.163 -0.783 0.284 -1.386 0.314 H3 C5 #8 C6 #9 H4 5 1 1 5 0 57.421 -0.764 0.284 -1.386 0.314 H3 C5 #8 C6 #9 H5 5 1 1 5 0 174.894 -0.005 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H6 5 1 1 5 0 65.587 -0.942 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H7 5 1 1 5 0 -52.654 -0.636 0.284 -1.386 0.314 H5 C6 #9 C7 #10 H6 5 1 1 5 0 -51.791 -0.612 0.284 -1.386 0.314 H5 C6 #9 C7 #10 H7 5 1 1 5 0 -170.032 -0.018 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.3335 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -12.647 17.324 54.277 -36.954 -33.726 3.756 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #2 3.597 -0.059 0.121 -0.180 -24.520 3.776 0.066 O2 #5 C1 #1 3.602 -0.059 0.119 -0.179 -24.491 3.776 0.066 N1 #6 O1 #2 3.504 -0.058 0.147 -0.206 14.384 3.717 0.070 C4 #7 C1 #1 3.668 -0.046 0.178 -0.224 15.239 3.961 0.068 C4 #7 C2 #3 3.623 -0.035 0.207 -0.242 0.328 3.961 0.068 C4 #7 O2 #5 3.051 0.287 0.793 -0.506 -16.533 3.747 0.067 C5 #8 C1 #1 4.235 -0.059 0.029 -0.087 0.000 3.961 0.068 C5 #8 C3 #4 3.785 -0.062 0.120 -0.182 0.000 3.961 0.068 C6 #9 C1 #1 3.779 -0.061 0.123 -0.184 0.000 3.961 0.068 C6 #9 C3 #4 4.228 -0.059 0.029 -0.088 0.000 3.961 0.068 C6 #9 N1 #6 2.866 1.474 2.523 -1.049 0.000 3.914 0.070 C7 #10 O1 #2 3.064 0.263 0.755 -0.492 -13.681 3.747 0.067 C7 #10 C2 #3 3.614 -0.033 0.214 -0.247 0.273 3.961 0.068 C7 #10 C3 #4 3.648 -0.041 0.191 -0.232 12.734 3.961 0.068 C7 #10 C4 #7 2.943 1.107 2.000 -0.894 9.018 3.938 0.068 N2 #11 O2 #5 3.505 -0.058 0.147 -0.205 14.380 3.717 0.070 N2 #11 C5 #8 2.872 1.440 2.476 -1.036 0.000 3.914 0.070 N3 #12 O1 #2 2.895 0.638 1.345 -0.706 -17.187 3.717 0.070 N3 #12 O2 #5 2.903 0.614 1.309 -0.695 -17.145 3.717 0.070 N3 #12 N1 #6 3.469 -0.004 0.300 -0.305 -9.089 3.890 0.072 N3 #12 N2 #11 3.471 -0.006 0.297 -0.303 -9.082 3.890 0.072 N4 #13 C1 #1 3.481 0.010 0.322 -0.311 -16.440 3.938 0.070 N4 #13 O1 #2 3.682 -0.070 0.079 -0.149 18.768 3.717 0.070 N4 #13 C3 #4 3.478 0.012 0.325 -0.313 -16.453 3.938 0.070 N4 #13 O2 #5 3.687 -0.070 0.077 -0.147 18.740 3.717 0.070 C8 #14 C1 #1 4.305 -0.057 0.025 -0.082 31.659 3.984 0.068 C8 #14 C2 #3 4.197 -0.062 0.035 -0.096 0.690 3.984 0.068 C8 #14 C3 #4 3.168 0.447 1.047 -0.600 32.134 3.984 0.068 C8 #14 O2 #5 3.509 -0.047 0.165 -0.212 -35.047 3.776 0.066 C8 #14 C6 #9 3.159 0.424 1.012 -0.588 0.000 3.961 0.068 C8 #14 C7 #10 3.794 -0.063 0.117 -0.180 17.086 3.961 0.068 C8 #14 N2 #11 3.274 0.194 0.657 -0.463 -17.779 3.938 0.070 O3 #15 C1 #1 4.047 -0.057 0.027 -0.083 -29.104 3.776 0.066 O3 #15 C2 #3 4.040 -0.057 0.027 -0.084 -0.620 3.776 0.066 O3 #15 C3 #4 3.361 -0.001 0.279 -0.280 -34.962 3.776 0.066 O3 #15 O2 #5 3.828 -0.060 0.023 -0.084 27.824 3.493 0.076 O3 #15 N1 #6 2.800 1.029 1.906 -0.877 17.940 3.717 0.070 O3 #15 C5 #8 3.335 -0.001 0.283 -0.284 0.000 3.747 0.067 O3 #15 C6 #9 3.459 -0.043 0.181 -0.224 0.000 3.747 0.067 O3 #15 C7 #10 3.876 -0.064 0.043 -0.107 -14.467 3.747 0.067 O3 #15 N2 #11 3.245 0.035 0.374 -0.338 20.683 3.717 0.070 O4 #16 C3 #4 4.208 -0.051 0.018 -0.069 -21.126 3.799 0.067 O4 #16 N1 #6 3.582 -0.066 0.124 -0.189 10.619 3.742 0.071 O4 #16 C5 #8 3.083 0.270 0.773 -0.503 0.000 3.771 0.068 O4 #16 C6 #9 4.028 -0.059 0.029 -0.088 0.000 3.771 0.068 C9 #17 C4 #7 3.755 -0.061 0.124 -0.185 6.617 3.938 0.068 C9 #17 C5 #8 4.406 -0.049 0.016 -0.065 0.000 3.938 0.068 C9 #17 O3 #15 2.831 0.940 1.758 -0.818 -13.798 3.747 0.067 C10 #18 C4 #7 4.403 -0.049 0.016 -0.065 0.000 3.938 0.068 C10 #18 C8 #14 3.038 0.777 1.533 -0.756 0.000 3.961 0.068 C10 #18 O3 #15 3.033 0.321 0.846 -0.525 0.000 3.747 0.067 C11 #19 C8 #14 3.674 -0.047 0.174 -0.221 0.000 3.961 0.068 C11 #19 O3 #15 4.299 -0.043 0.011 -0.054 0.000 3.747 0.067 C12 #20 C4 #7 4.400 -0.049 0.016 -0.065 0.000 3.938 0.068 C12 #20 C8 #14 3.027 0.818 1.591 -0.774 0.000 3.961 0.068 C12 #20 O3 #15 3.039 0.308 0.826 -0.518 0.000 3.747 0.067 H1 #21 C3 #4 2.685 0.516 0.904 -0.388 0.000 3.633 0.027 H1 #21 O2 #5 2.819 0.039 0.232 -0.194 0.000 3.280 0.036 H1 #21 C6 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H1 #21 C7 #10 3.859 -0.024 0.011 -0.036 0.000 3.599 0.028 H1 #21 N2 #11 3.341 -0.024 0.067 -0.091 0.000 3.563 0.030 H1 #21 O3 #15 3.207 -0.036 0.048 -0.084 0.000 3.280 0.036 H1 #21 O4 #16 2.448 0.697 1.209 -0.512 0.000 3.325 0.035 H1 #21 C9 #17 3.865 -0.024 0.011 -0.035 0.000 3.599 0.028 H2 #22 N1 #6 3.417 -0.028 0.051 -0.078 0.000 3.563 0.030 H2 #22 C7 #10 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H2 #22 C8 #14 2.679 0.530 0.924 -0.394 0.000 3.633 0.027 H2 #22 O3 #15 3.587 -0.029 0.011 -0.040 0.000 3.280 0.036 H2 #22 O4 #16 2.775 0.089 0.318 -0.228 0.000 3.325 0.035 H2 #22 H1 #21 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H3 #23 N1 #6 2.827 0.203 0.469 -0.267 0.000 3.563 0.030 H3 #23 C7 #10 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H3 #23 N2 #11 3.221 -0.010 0.105 -0.115 0.000 3.563 0.030 H3 #23 C8 #14 3.453 -0.024 0.052 -0.077 0.000 3.633 0.027 H3 #23 H1 #21 2.412 0.098 0.264 -0.167 0.000 2.970 0.022 H4 #24 C4 #7 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H4 #24 N2 #11 3.399 -0.027 0.054 -0.081 0.000 3.563 0.030 H4 #24 H2 #22 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H4 #24 H3 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H5 #25 N1 #6 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H5 #25 C4 #7 2.806 0.252 0.534 -0.282 0.000 3.599 0.028 H5 #25 N2 #11 2.810 0.224 0.502 -0.277 0.000 3.563 0.030 H5 #25 C8 #14 2.868 0.204 0.459 -0.255 0.000 3.633 0.027 H5 #25 O3 #15 2.873 0.015 0.186 -0.172 0.000 3.280 0.036 H5 #25 H2 #22 2.479 0.055 0.195 -0.140 0.000 2.970 0.022 H5 #25 H3 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #26 C1 #1 2.707 0.465 0.833 -0.368 0.000 3.633 0.027 H6 #26 O1 #2 2.849 0.025 0.206 -0.181 0.000 3.280 0.036 H6 #26 N1 #6 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030 H6 #26 C5 #8 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #26 H4 #24 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H6 #26 H5 #25 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H7 #27 C1 #1 2.893 0.176 0.417 -0.240 0.000 3.633 0.027 H7 #27 O1 #2 3.327 -0.036 0.030 -0.066 0.000 3.280 0.036 H7 #27 C2 #3 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H7 #27 N1 #6 2.898 0.131 0.359 -0.228 0.000 3.563 0.030 H7 #27 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H7 #27 C5 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H7 #27 H3 #23 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H7 #27 H4 #24 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H7 #27 H5 #25 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #28 O4 #16 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035 H8 #28 C11 #19 2.712 0.410 0.761 -0.351 0.000 3.599 0.028 H8 #28 C12 #20 2.842 0.207 0.467 -0.260 0.000 3.599 0.028 H9 #29 C8 #14 3.252 -0.004 0.109 -0.113 0.000 3.633 0.027 H9 #29 O3 #15 3.451 -0.033 0.019 -0.052 0.000 3.280 0.036 H9 #29 O4 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H9 #29 C11 #19 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H9 #29 C12 #20 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H10 #30 C8 #14 2.891 0.179 0.420 -0.242 0.000 3.633 0.027 H10 #30 O3 #15 2.468 0.541 0.998 -0.457 0.000 3.280 0.036 H10 #30 O4 #16 2.824 0.056 0.260 -0.204 0.000 3.325 0.035 H10 #30 C11 #19 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H10 #30 C12 #20 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H11 #31 O4 #16 3.347 -0.035 0.032 -0.068 0.000 3.325 0.035 H11 #31 C10 #18 2.763 0.317 0.629 -0.311 0.000 3.599 0.028 H11 #31 C12 #20 2.763 0.317 0.629 -0.311 0.000 3.599 0.028 H11 #31 H8 #28 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H12 #32 C8 #14 3.911 -0.023 0.011 -0.034 0.000 3.633 0.027 H12 #32 O4 #16 2.608 0.290 0.632 -0.341 0.000 3.325 0.035 H12 #32 C10 #18 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H12 #32 C12 #20 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H13 #33 C8 #14 3.917 -0.023 0.010 -0.033 0.000 3.633 0.027 H13 #33 O4 #16 2.607 0.292 0.634 -0.342 0.000 3.325 0.035 H13 #33 C10 #18 2.740 0.358 0.686 -0.329 0.000 3.599 0.028 H13 #33 C12 #20 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H13 #33 H8 #28 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #33 H9 #29 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 H14 #34 O4 #16 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035 H14 #34 C10 #18 2.841 0.208 0.468 -0.260 0.000 3.599 0.028 H14 #34 C11 #19 2.713 0.408 0.758 -0.350 0.000 3.599 0.028 H14 #34 H8 #28 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H14 #34 H11 #31 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H14 #34 H12 #32 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H15 #35 C8 #14 2.878 0.193 0.441 -0.249 0.000 3.633 0.027 H15 #35 O3 #15 2.475 0.521 0.970 -0.449 0.000 3.280 0.036 H15 #35 O4 #16 2.824 0.056 0.260 -0.204 0.000 3.325 0.035 H15 #35 C10 #18 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H15 #35 C11 #19 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H15 #35 H10 #30 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H16 #36 C8 #14 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027 H16 #36 O3 #15 3.463 -0.033 0.018 -0.051 0.000 3.280 0.036 H16 #36 O4 #16 2.662 0.207 0.507 -0.299 0.000 3.325 0.035 H16 #36 C10 #18 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H16 #36 C11 #19 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H16 #36 H12 #32 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FESCAH : TRIFORMAMIDE 9909908411 MOL halgren O E = -66.5685 G = 7.93E-07 MMFF94S New Structure Name/Conformational Index: FESCAH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 O1 #3 7 H1 #4 5 C1A #5 3 C1B #6 3 O1A #7 7 H1A #8 5 O1B #9 7 H1B #10 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 C=ON O1 #3 O=CN H1 #4 HC C1A #5 C=ON C1B #6 C=ON O1A #7 O=CN H1A #8 HC O1B #9 O=CN H1B #10 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.180 C1 #2 0.570 O1 #3 -0.570 H1 #4 0.060 C1A #5 0.570 C1B #6 0.570 O1A #7 -0.570 H1A #8 0.060 O1B #9 -0.570 H1B #10 0.060 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 H1 #4 0.000 C1A #5 0.000 C1B #6 0.000 O1A #7 0.000 H1A #8 0.000 O1B #9 0.000 H1B #10 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -66.56849 Bond Stretching 0.11912 Angle Bending 0.65754 Out-of-Plane Bending 0.00000 Stretch-Bend -0.09678 Bond Torsion Rotatable Bonds 0.29700 Ring Bonds 0.00000 Total Torsion 0.29700 Nonbonded vdW Repulsion 16.63798 vdW Attraction -7.44592 Net vdW 9.19206 Electrostatic -76.73743 RMS gradient = 4.24E-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 1.374 1.369 0.005 0.012 5.829 N1 #1 C1A #5 10 3 0 1.374 1.369 0.005 0.012 5.829 N1 #1 C1B #6 10 3 0 1.374 1.369 0.005 0.012 5.829 C1 #2 O1 #3 3 7 0 1.227 1.222 0.005 0.026 12.950 C1 #2 H1 #4 3 5 0 1.103 1.101 0.002 0.002 4.650 C1A #5 O1A #7 3 7 0 1.227 1.222 0.005 0.026 12.950 C1A #5 H1A #8 3 5 0 1.103 1.101 0.002 0.002 4.650 C1B #6 O1B #9 3 7 0 1.227 1.222 0.005 0.026 12.950 C1B #6 H1B #10 3 5 0 1.103 1.101 0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.1191 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 3 10 3 0 119.999 120.274 -0.275 0.001 0.709 C1 N1 #1 C1B 3 10 3 0 120.000 120.274 -0.274 0.001 0.709 C1A N1 #1 C1B 3 10 3 0 120.001 120.274 -0.273 0.001 0.709 N1 C1 #2 O1 10 3 7 0 125.882 127.152 -1.270 0.032 0.907 N1 C1 #2 H1 10 3 5 0 113.560 111.761 1.799 0.061 0.874 O1 C1 #2 H1 7 3 5 0 120.558 123.439 -2.881 0.124 0.670 N1 C1A #5 O1A 10 3 7 0 125.879 127.152 -1.273 0.032 0.907 N1 C1A #5 H1A 10 3 5 0 113.561 111.761 1.800 0.061 0.874 O1A C1A #5 H1A 7 3 5 0 120.560 123.439 -2.879 0.124 0.670 N1 C1B #6 O1B 10 3 7 0 125.882 127.152 -1.270 0.032 0.907 N1 C1B #6 H1B 10 3 5 0 113.561 111.761 1.800 0.061 0.874 O1B C1B #6 H1B 7 3 5 0 120.558 123.439 -2.881 0.124 0.670 TOTAL ANGLE STRAIN ENERGY = 0.6575 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 3 10 3 0 119.999 -0.275 0.005 0.001 -0.219 C1A N1 #1 C1 3 10 3 0 119.999 -0.275 0.005 0.001 -0.219 C1 N1 #1 C1B 3 10 3 0 120.000 -0.274 0.005 0.001 -0.219 C1B N1 #1 C1 3 10 3 0 120.000 -0.274 0.005 0.001 -0.219 C1A N1 #1 C1B 3 10 3 0 120.001 -0.273 0.005 0.001 -0.219 C1B N1 #1 C1A 3 10 3 0 120.001 -0.273 0.005 0.001 -0.219 N1 C1 #2 O1 10 3 7 0 125.882 -1.270 0.005 -0.006 0.353 O1 C1 #2 N1 7 3 10 0 125.882 -1.270 0.005 -0.013 0.771 N1 C1 #2 H1 10 3 5 0 113.560 1.799 0.005 0.015 0.619 H1 C1 #2 N1 5 3 10 0 113.560 1.799 0.002 0.002 0.169 O1 C1 #2 H1 7 3 5 0 120.558 -2.881 0.005 -0.031 0.805 H1 C1 #2 O1 5 3 7 0 120.558 -2.881 0.002 -0.001 0.032 N1 C1A #5 O1A 10 3 7 0 125.879 -1.273 0.005 -0.006 0.353 O1A C1A #5 N1 7 3 10 0 125.879 -1.273 0.005 -0.013 0.771 N1 C1A #5 H1A 10 3 5 0 113.561 1.800 0.005 0.015 0.619 H1A C1A #5 N1 5 3 10 0 113.561 1.800 0.002 0.002 0.169 O1A C1A #5 H1A 7 3 5 0 120.560 -2.879 0.005 -0.031 0.805 H1A C1A #5 O1A 5 3 7 0 120.560 -2.879 0.002 -0.001 0.032 N1 C1B #6 O1B 10 3 7 0 125.882 -1.270 0.005 -0.006 0.353 O1B C1B #6 N1 7 3 10 0 125.882 -1.270 0.005 -0.013 0.771 N1 C1B #6 H1B 10 3 5 0 113.561 1.800 0.005 0.015 0.619 H1B C1B #6 N1 5 3 10 0 113.561 1.800 0.002 0.002 0.169 O1B C1B #6 H1B 7 3 5 0 120.558 -2.881 0.005 -0.031 0.805 H1B C1B #6 O1B 5 3 7 0 120.558 -2.881 0.002 -0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0968 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C1A C1B #6 3 10 3 3 0.000 0.000 0.015 C1 N1 C1B C1A #5 3 10 3 3 0.000 0.000 0.015 C1A N1 C1B C1 #2 3 10 3 3 0.000 0.000 0.015 N1 C1 O1 H1 #4 10 3 7 5 0.000 0.000 0.102 N1 C1 H1 O1 #3 10 3 5 7 0.000 0.000 0.102 O1 C1 H1 N1 #1 7 3 5 10 0.000 0.000 0.102 N1 C1A O1A H1A #8 10 3 7 5 0.000 0.000 0.102 N1 C1A H1A O1A #7 10 3 5 7 0.000 0.000 0.102 O1A C1A H1A N1 #1 7 3 5 10 0.000 0.000 0.102 N1 C1B O1B H1B #10 10 3 7 5 0.000 0.000 0.102 N1 C1B H1B O1B #9 10 3 5 7 0.000 0.000 0.102 O1B C1B H1B N1 #1 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #1 C1A #5 O1A 3 10 3 7 0 180.000 0.000 0.733 -0.543 -0.163 C1 N1 #1 C1A #5 H1A 3 10 3 5 0 0.000 -0.471 -0.705 5.383 0.234 C1 N1 #1 C1B #6 O1B 3 10 3 7 0 0.000 0.570 0.733 -0.543 -0.163 C1 N1 #1 C1B #6 H1B 3 10 3 5 0 180.000 0.000 -0.705 5.383 0.234 O1 C1 #2 N1 #1 C1A 7 3 10 3 0 0.000 0.570 0.733 -0.543 -0.163 O1 C1 #2 N1 #1 C1B 7 3 10 3 0 180.000 0.000 0.733 -0.543 -0.163 H1 C1 #2 N1 #1 C1A 5 3 10 3 0 180.000 0.000 -0.705 5.383 0.234 H1 C1 #2 N1 #1 C1B 5 3 10 3 0 0.000 -0.471 -0.705 5.383 0.234 C1A N1 #1 C1B #6 O1B 3 10 3 7 0 180.000 0.000 0.733 -0.543 -0.163 C1A N1 #1 C1B #6 H1B 3 10 3 5 0 0.000 -0.471 -0.705 5.383 0.234 C1B N1 #1 C1A #5 O1A 3 10 3 7 0 0.000 0.570 0.733 -0.543 -0.163 C1B N1 #1 C1A #5 H1A 3 10 3 5 0 180.000 0.000 -0.705 5.383 0.234 TOTAL TORSION STRAIN ENERGY = 0.2970 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.248 9.192 16.638 -7.446 -76.737 0.297 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1A #5 O1 #3 2.788 1.251 2.186 -0.935 -28.515 3.776 0.066 C1A #5 H1 #4 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 C1B #6 O1 #3 3.536 -0.051 0.150 -0.201 -22.563 3.776 0.066 C1B #6 H1 #4 2.509 1.122 1.720 -0.599 3.329 3.633 0.027 O1A #7 C1 #2 3.536 -0.051 0.150 -0.201 -22.562 3.776 0.066 O1A #7 O1 #3 4.015 -0.049 0.012 -0.061 26.543 3.493 0.076 O1A #7 C1B #6 2.788 1.251 2.186 -0.935 -28.514 3.776 0.066 H1A #8 C1 #2 2.509 1.122 1.720 -0.599 3.329 3.633 0.027 H1A #8 O1 #3 2.386 0.827 1.394 -0.567 -4.663 3.280 0.036 H1A #8 C1B #6 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 O1B #9 C1 #2 2.788 1.251 2.186 -0.935 -28.514 3.776 0.066 O1B #9 O1 #3 4.015 -0.049 0.012 -0.061 26.544 3.493 0.076 O1B #9 H1 #4 2.386 0.827 1.394 -0.567 -4.662 3.280 0.036 O1B #9 C1A #5 3.536 -0.051 0.150 -0.201 -22.562 3.776 0.066 O1B #9 O1A #7 4.015 -0.049 0.012 -0.061 26.543 3.493 0.076 H1B #10 C1 #2 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 H1B #10 C1A #5 2.509 1.121 1.720 -0.599 3.329 3.633 0.027 H1B #10 O1A #7 2.386 0.827 1.394 -0.567 -4.663 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FESMIZ : O-(2,2,2-TRICHLORO-1-HYDROXYETHYL)-BENZAMIDOXIME (AT 173 DE 9909908411 MOL halgren O E = 71.4883 G = 6.56E-07 MMFF94S New Structure Name/Conformational Index: FESMIZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 C1 #4 1 C2 #5 1 C3 #6 3 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 N1 #13 9 N2 #14 40 O1 #15 6 O2 #16 6 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H8 #24 28 H9 #25 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL C1 #4 CR C2 #5 CR C3 #6 C=N C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB N1 #13 N=C N2 #14 NC=N O1 #15 OR O2 #16 OR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCN H8 #24 HNCN H9 #25 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 C1 #4 0.870 C2 #5 0.560 C3 #6 0.414 C4 #7 0.086 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 N1 #13 -0.513 N2 #14 -0.850 O1 #15 -0.680 O2 #16 -0.217 H1 #17 0.000 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H8 #24 0.400 H9 #25 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 N1 #13 0.000 N2 #14 0.000 O1 #15 0.000 O2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 71.48832 Bond Stretching 3.38447 Angle Bending 7.04429 Out-of-Plane Bending 0.13239 Stretch-Bend 0.01463 Bond Torsion Rotatable Bonds 3.16511 Ring Bonds 0.03358 Total Torsion 3.19869 Nonbonded vdW Repulsion 50.26390 vdW Attraction -25.51665 Net vdW 24.74725 Electrostatic 32.96659 RMS gradient = 3.42E-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 C1 #4 12 1 0 1.805 1.773 0.032 0.206 2.974 CL2 #2 C1 #4 12 1 0 1.800 1.773 0.027 0.150 2.974 CL3 #3 C1 #4 12 1 0 1.799 1.773 0.026 0.135 2.974 C1 #4 C2 #5 1 1 0 1.553 1.508 0.045 0.576 4.258 C2 #5 O1 #15 1 6 0 1.433 1.418 0.015 0.077 5.047 C2 #5 O2 #16 1 6 0 1.438 1.418 0.020 0.135 5.047 C2 #5 H1 #17 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #6 C4 #7 3 37 1 1.497 1.457 0.040 0.481 4.488 C3 #6 N1 #13 3 9 0 1.304 1.290 0.014 0.142 10.077 C3 #6 N2 #14 3 40 0 1.368 1.370 -0.002 0.003 6.110 C4 #7 C5 #8 37 37 0 1.401 1.374 0.027 0.273 5.573 C4 #7 C9 #12 37 37 0 1.401 1.374 0.027 0.267 5.573 C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.191 5.573 C5 #8 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.157 5.573 C6 #9 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #10 C8 #11 37 37 0 1.395 1.374 0.021 0.163 5.573 C7 #10 H4 #20 37 5 0 1.087 1.084 0.003 0.005 5.306 C8 #11 C9 #12 37 37 0 1.397 1.374 0.023 0.205 5.573 C8 #11 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 H6 #22 37 5 0 1.086 1.084 0.002 0.001 5.306 N1 #13 O2 #16 9 6 0 1.414 1.395 0.019 0.112 4.491 N2 #14 H7 #23 40 28 0 1.012 1.018 -0.006 0.017 6.576 N2 #14 H8 #24 40 28 0 1.009 1.018 -0.009 0.039 6.576 O1 #15 H9 #25 6 21 0 0.979 0.972 0.007 0.031 7.794 TOTAL BOND STRAIN ENERGY = 3.3845 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 1 12 0 107.369 110.422 -3.053 0.229 1.096 CL1 C1 #4 CL3 12 1 12 0 107.783 110.422 -2.639 0.170 1.096 CL1 C1 #4 C2 12 1 1 0 110.398 108.679 1.719 0.068 1.056 CL2 C1 #4 CL3 12 1 12 0 108.397 110.422 -2.025 0.100 1.096 CL2 C1 #4 C2 12 1 1 0 110.833 108.679 2.154 0.106 1.056 CL3 C1 #4 C2 12 1 1 0 111.897 108.679 3.218 0.234 1.056 C1 C2 #5 O1 1 1 6 0 113.158 108.133 5.025 0.530 0.992 C1 C2 #5 O2 1 1 6 0 110.468 108.133 2.335 0.117 0.992 C1 C2 #5 H1 1 1 5 0 109.417 110.549 -1.132 0.018 0.636 O1 C2 #5 O2 6 1 6 0 108.277 111.368 -3.091 0.247 1.156 O1 C2 #5 H1 6 1 5 0 107.355 108.577 -1.222 0.026 0.781 O2 C2 #5 H1 6 1 5 0 107.994 108.577 -0.583 0.006 0.781 C4 C3 #6 N1 37 3 9 1 117.925 119.569 -1.644 0.060 0.997 C4 C3 #6 N2 37 3 40 1 119.332 118.790 0.542 0.006 0.987 N1 C3 #6 N2 9 3 40 0 122.742 128.078 -5.336 0.546 0.844 C3 C4 #7 C5 3 37 37 1 119.653 114.475 5.178 0.452 0.798 C3 C4 #7 C9 3 37 37 1 120.797 114.475 6.322 0.668 0.798 C5 C4 #7 C9 37 37 37 0 119.548 119.977 -0.429 0.003 0.669 C4 C5 #8 C6 37 37 37 0 120.199 119.977 0.222 0.001 0.669 C4 C5 #8 H2 37 37 5 0 120.460 120.571 -0.111 0.000 0.563 C6 C5 #8 H2 37 37 5 0 119.339 120.571 -1.232 0.019 0.563 C5 C6 #9 C7 37 37 37 0 120.011 119.977 0.034 0.000 0.669 C5 C6 #9 H3 37 37 5 0 119.935 120.571 -0.636 0.005 0.563 C7 C6 #9 H3 37 37 5 0 120.054 120.571 -0.517 0.003 0.563 C6 C7 #10 C8 37 37 37 0 120.068 119.977 0.091 0.000 0.669 C6 C7 #10 H4 37 37 5 0 119.935 120.571 -0.636 0.005 0.563 C8 C7 #10 H4 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C7 C8 #11 C9 37 37 37 0 120.103 119.977 0.126 0.000 0.669 C7 C8 #11 H5 37 37 5 0 119.891 120.571 -0.680 0.006 0.563 C9 C8 #11 H5 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C4 C9 #12 C8 37 37 37 0 120.067 119.977 0.090 0.000 0.669 C4 C9 #12 H6 37 37 5 0 121.051 120.571 0.480 0.003 0.563 C8 C9 #12 H6 37 37 5 0 118.861 120.571 -1.710 0.037 0.563 C3 N1 #13 O2 3 9 6 0 110.900 106.872 4.028 0.546 1.579 C3 N2 #14 H7 3 40 28 0 117.549 114.808 2.741 0.113 0.700 C3 N2 #14 H8 3 40 28 0 123.438 114.808 8.630 1.074 0.700 H7 N2 #14 H8 28 40 28 0 118.354 109.160 9.194 0.971 0.560 C2 O1 #15 H9 1 6 21 0 101.085 106.503 -5.418 0.530 0.793 C2 O2 #16 N1 1 6 9 0 108.476 106.496 1.980 0.138 1.628 TOTAL ANGLE STRAIN ENERGY = 7.0443 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 1 12 0 107.369 -3.053 0.032 -0.125 0.508 CL2 C1 #4 CL1 12 1 12 0 107.369 -3.053 0.027 -0.106 0.508 CL1 C1 #4 CL3 12 1 12 0 107.783 -2.639 0.032 -0.108 0.508 CL3 C1 #4 CL1 12 1 12 0 107.783 -2.639 0.026 -0.087 0.508 CL1 C1 #4 C2 12 1 1 0 110.398 1.719 0.032 0.053 0.386 C2 C1 #4 CL1 1 1 12 0 110.398 1.719 0.045 0.034 0.176 CL2 C1 #4 CL3 12 1 12 0 108.397 -2.025 0.027 -0.070 0.508 CL3 C1 #4 CL2 12 1 12 0 108.397 -2.025 0.026 -0.067 0.508 CL2 C1 #4 C2 12 1 1 0 110.833 2.154 0.027 0.057 0.386 C2 C1 #4 CL2 1 1 12 0 110.833 2.154 0.045 0.043 0.176 CL3 C1 #4 C2 12 1 1 0 111.897 3.218 0.026 0.080 0.386 C2 C1 #4 CL3 1 1 12 0 111.897 3.218 0.045 0.065 0.176 C1 C2 #5 O1 1 1 6 0 113.158 5.025 0.045 0.099 0.173 O1 C2 #5 C1 6 1 1 0 113.158 5.025 0.015 0.078 0.417 C1 C2 #5 O2 1 1 6 0 110.468 2.335 0.045 0.046 0.173 O2 C2 #5 C1 6 1 1 0 110.468 2.335 0.020 0.048 0.417 C1 C2 #5 H1 1 1 5 0 109.417 -1.132 0.045 -0.029 0.227 H1 C2 #5 C1 5 1 1 0 109.417 -1.132 0.005 -0.001 0.070 O1 C2 #5 O2 6 1 6 0 108.277 -3.091 0.015 -0.037 0.320 O2 C2 #5 O1 6 1 6 0 108.277 -3.091 0.020 -0.049 0.320 O1 C2 #5 H1 6 1 5 0 107.355 -1.222 0.015 -0.020 0.436 H1 C2 #5 O1 5 1 6 0 107.355 -1.222 0.005 0.000 0.013 O2 C2 #5 H1 6 1 5 0 107.994 -0.583 0.020 -0.013 0.436 H1 C2 #5 O2 5 1 6 0 107.994 -0.583 0.005 0.000 0.013 C4 C3 #6 N1 37 3 9 2 117.925 -1.644 0.040 -0.050 0.300 N1 C3 #6 C4 9 3 37 2 117.925 -1.644 0.014 -0.018 0.300 C4 C3 #6 N2 37 3 40 1 119.332 0.542 0.040 0.016 0.300 N2 C3 #6 C4 40 3 37 1 119.332 0.542 -0.002 -0.001 0.300 N1 C3 #6 N2 9 3 40 0 122.742 -5.336 0.014 -0.130 0.680 N2 C3 #6 N1 40 3 9 0 122.742 -5.336 -0.002 0.009 0.260 C3 C4 #7 C5 3 37 37 1 119.653 5.178 0.040 0.094 0.179 C5 C4 #7 C3 37 37 3 1 119.653 5.178 0.027 0.076 0.217 C3 C4 #7 C9 3 37 37 1 120.797 6.322 0.040 0.114 0.179 C9 C4 #7 C3 37 37 3 1 120.797 6.322 0.027 0.091 0.217 C5 C4 #7 C9 37 37 37 0 119.548 -0.429 0.027 0.012 -0.411 C9 C4 #7 C5 37 37 37 0 119.548 -0.429 0.027 0.012 -0.411 C4 C5 #8 C6 37 37 37 0 120.199 0.222 0.027 -0.006 -0.411 C6 C5 #8 C4 37 37 37 0 120.199 0.222 0.022 -0.005 -0.411 C4 C5 #8 H2 37 37 5 0 120.460 -0.111 0.027 -0.002 0.250 H2 C5 #8 C4 5 37 37 0 120.460 -0.111 0.003 0.000 0.279 C6 C5 #8 H2 37 37 5 0 119.339 -1.232 0.022 -0.017 0.250 H2 C5 #8 C6 5 37 37 0 119.339 -1.232 0.003 -0.003 0.279 C5 C6 #9 C7 37 37 37 0 120.011 0.034 0.022 -0.001 -0.411 C7 C6 #9 C5 37 37 37 0 120.011 0.034 0.020 -0.001 -0.411 C5 C6 #9 H3 37 37 5 0 119.935 -0.636 0.022 -0.009 0.250 H3 C6 #9 C5 5 37 37 0 119.935 -0.636 0.003 -0.001 0.279 C7 C6 #9 H3 37 37 5 0 120.054 -0.517 0.020 -0.007 0.250 H3 C6 #9 C7 5 37 37 0 120.054 -0.517 0.003 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 120.068 0.091 0.020 -0.002 -0.411 C8 C7 #10 C6 37 37 37 0 120.068 0.091 0.021 -0.002 -0.411 C6 C7 #10 H4 37 37 5 0 119.935 -0.636 0.020 -0.008 0.250 H4 C7 #10 C6 5 37 37 0 119.935 -0.636 0.003 -0.002 0.279 C8 C7 #10 H4 37 37 5 0 119.995 -0.576 0.021 -0.007 0.250 H4 C7 #10 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279 C7 C8 #11 C9 37 37 37 0 120.103 0.126 0.021 -0.003 -0.411 C9 C8 #11 C7 37 37 37 0 120.103 0.126 0.023 -0.003 -0.411 C7 C8 #11 H5 37 37 5 0 119.891 -0.680 0.021 -0.009 0.250 H5 C8 #11 C7 5 37 37 0 119.891 -0.680 0.003 -0.002 0.279 C9 C8 #11 H5 37 37 5 0 120.004 -0.567 0.023 -0.008 0.250 H5 C8 #11 C9 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279 C4 C9 #12 C8 37 37 37 0 120.067 0.090 0.027 -0.002 -0.411 C8 C9 #12 C4 37 37 37 0 120.067 0.090 0.023 -0.002 -0.411 C4 C9 #12 H6 37 37 5 0 121.051 0.480 0.027 0.008 0.250 H6 C9 #12 C4 5 37 37 0 121.051 0.480 0.002 0.001 0.279 C8 C9 #12 H6 37 37 5 0 118.861 -1.710 0.023 -0.025 0.250 H6 C9 #12 C8 5 37 37 0 118.861 -1.710 0.002 -0.002 0.279 C3 N1 #13 O2 3 9 6 0 110.900 4.028 0.014 0.043 0.300 O2 N1 #13 C3 6 9 3 0 110.900 4.028 0.019 0.058 0.300 C3 N2 #14 H7 3 40 28 0 117.549 2.741 -0.002 -0.004 0.228 H7 N2 #14 C3 28 40 3 0 117.549 2.741 -0.006 -0.004 0.104 C3 N2 #14 H8 3 40 28 0 123.438 8.630 -0.002 -0.012 0.228 H8 N2 #14 C3 28 40 3 0 123.438 8.630 -0.009 -0.020 0.104 H7 N2 #14 H8 28 40 28 0 118.354 9.194 -0.006 -0.013 0.094 H8 N2 #14 H7 28 40 28 0 118.354 9.194 -0.009 -0.019 0.094 C2 O1 #15 H9 1 6 21 0 101.085 -5.418 0.015 -0.051 0.256 H9 O1 #15 C2 21 6 1 0 101.085 -5.418 0.007 -0.014 0.143 C2 O2 #16 N1 1 6 9 0 108.476 1.980 0.020 0.029 0.300 N1 O2 #16 C2 9 6 1 0 108.476 1.980 0.019 0.028 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0146 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C3 N1 N2 #14 37 3 9 40 0.272 0.000 0.130 C4 C3 N2 N1 #13 37 3 40 9 -0.275 0.000 0.130 N1 C3 N2 C4 #7 9 3 40 37 0.285 0.000 0.130 C3 C4 C5 C9 #12 3 37 37 37 0.443 0.000 0.027 C3 C4 C9 C5 #8 3 37 37 37 -0.448 0.000 0.027 C5 C4 C9 C3 #6 37 37 37 3 0.442 0.000 0.027 C4 C5 C6 H2 #18 37 37 37 5 0.437 0.000 0.015 C4 C5 H2 C6 #9 37 37 5 37 -0.438 0.000 0.015 C6 C5 H2 C4 #7 37 37 5 37 0.433 0.000 0.015 C5 C6 C7 H3 #19 37 37 37 5 -0.063 0.000 0.015 C5 C6 H3 C7 #10 37 37 5 37 0.063 0.000 0.015 C7 C6 H3 C5 #8 37 37 5 37 -0.063 0.000 0.015 C6 C7 C8 H4 #20 37 37 37 5 -0.333 0.000 0.015 C6 C7 H4 C8 #11 37 37 5 37 0.333 0.000 0.015 C8 C7 H4 C6 #9 37 37 5 37 -0.333 0.000 0.015 C7 C8 C9 H5 #21 37 37 37 5 -0.450 0.000 0.015 C7 C8 H5 C9 #12 37 37 5 37 0.449 0.000 0.015 C9 C8 H5 C7 #10 37 37 5 37 -0.449 0.000 0.015 C4 C9 C8 H6 #22 37 37 37 5 1.456 0.001 0.015 C4 C9 H6 C8 #11 37 37 5 37 -1.471 0.001 0.015 C8 C9 H6 C4 #7 37 37 5 37 1.439 0.001 0.015 C3 N2 H7 H8 #24 3 40 28 28 7.891 0.041 0.030 C3 N2 H8 H7 #23 3 40 28 28 -8.388 0.046 0.030 H7 N2 H8 C3 #6 28 40 28 3 7.951 0.042 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1324 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #4 C2 #5 O1 12 1 1 6 0 -178.832 0.000 0.000 0.000 0.300 CL1 C1 #4 C2 #5 O2 12 1 1 6 0 59.585 0.000 0.000 0.000 0.300 CL1 C1 #4 C2 #5 H1 12 1 1 5 0 -59.178 0.069 0.678 -0.602 0.398 CL2 C1 #4 C2 #5 O1 12 1 1 6 0 -59.998 0.000 0.000 0.000 0.300 CL2 C1 #4 C2 #5 O2 12 1 1 6 0 178.420 0.001 0.000 0.000 0.300 CL2 C1 #4 C2 #5 H1 12 1 1 5 0 59.657 0.062 0.678 -0.602 0.398 CL3 C1 #4 C2 #5 O1 12 1 1 6 0 61.125 0.000 0.000 0.000 0.300 CL3 C1 #4 C2 #5 O2 12 1 1 6 0 -60.458 0.000 0.000 0.000 0.300 CL3 C1 #4 C2 #5 H1 12 1 1 5 0 -179.220 0.000 0.678 -0.602 0.398 C1 C2 #5 O1 #15 H9 1 1 6 21 0 -162.048 0.074 0.000 0.270 0.237 C1 C2 #5 O2 #16 N1 1 1 6 9 0 178.169 0.000 0.000 0.000 0.200 C2 O2 #16 N1 #13 C3 1 6 9 3 0 -176.400 0.014 0.000 3.600 0.000 C3 C4 #7 C5 #8 C6 3 37 37 37 0 179.835 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H2 3 37 37 5 0 0.342 0.000 0.000 7.000 0.000 C3 C4 #7 C9 #12 C8 3 37 37 37 0 -179.915 0.000 0.000 7.000 0.000 C3 C4 #7 C9 #12 H6 3 37 37 5 0 1.784 0.007 0.000 7.000 0.000 C4 C3 #6 N1 #13 O2 37 3 9 6 0 -179.502 0.001 0.000 16.000 0.000 C4 C3 #6 N2 #14 H7 37 3 40 28 2 179.888 0.000 0.000 3.600 0.000 C4 C3 #6 N2 #14 H8 37 3 40 28 2 9.358 0.095 0.000 3.600 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.281 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H3 37 37 37 5 0 -179.792 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 37 37 37 0 -0.134 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 H5 37 37 37 5 0 -179.615 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 N1 37 37 3 9 1 25.794 0.473 0.000 2.500 0.000 C5 C4 #7 C3 #6 N2 37 37 3 40 1 -153.895 0.484 0.000 2.500 0.000 C5 C4 #7 C9 #12 C8 37 37 37 37 0 0.600 0.001 0.000 7.000 0.000 C5 C4 #7 C9 #12 H6 37 37 37 5 0 -177.701 0.011 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.190 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H4 37 37 37 5 0 179.805 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 C9 37 37 37 37 0 -0.674 0.001 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.263 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H5 37 37 37 5 0 179.218 0.001 0.000 7.000 0.000 C7 C6 #9 C5 #8 H2 37 37 37 5 0 179.780 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H6 37 37 37 5 0 178.204 0.007 0.000 7.000 0.000 C8 C7 #10 C6 #9 H3 37 37 37 5 0 -179.737 0.000 0.000 7.000 0.000 C9 C4 #7 C3 #6 N1 37 37 3 9 1 -153.690 0.491 0.000 2.500 0.000 C9 C4 #7 C3 #6 N2 37 37 3 40 1 26.621 0.502 0.000 2.500 0.000 C9 C4 #7 C5 #8 H2 37 37 37 5 0 179.833 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H4 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 N1 C3 #6 N2 #14 H7 9 3 40 28 0 0.216 0.754 1.045 3.785 -0.291 N1 C3 #6 N2 #14 H8 9 3 40 28 0 -170.315 0.096 1.045 3.785 -0.291 N1 O2 #16 C2 #5 O1 9 6 1 6 0 53.743 0.005 0.000 0.000 0.200 N1 O2 #16 C2 #5 H1 9 6 1 5 0 -62.206 0.001 0.000 0.000 0.200 N2 C3 #6 N1 #13 O2 40 3 9 6 0 0.175 0.000 0.000 16.000 0.000 O2 C2 #5 O1 #15 H9 6 1 6 21 0 -39.242 -0.126 1.488 -3.401 -0.320 H1 C2 #5 O1 #15 H9 5 1 6 21 0 77.122 0.167 0.596 -0.276 0.346 H2 C5 #8 C6 #9 H3 5 37 37 5 0 -0.293 0.000 0.000 7.000 0.000 H3 C6 #9 C7 #10 H4 5 37 37 5 0 -0.122 0.000 0.000 7.000 0.000 H4 C7 #10 C8 #11 H5 5 37 37 5 0 -0.397 0.000 0.000 7.000 0.000 H5 C8 #11 C9 #12 H6 5 37 37 5 0 -1.277 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.1987 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.879 24.747 50.264 -25.517 32.967 3.165 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 C2 #5 3.480 0.022 0.336 -0.315 16.349 3.961 0.068 C6 #9 C3 #6 3.792 -0.045 0.176 -0.221 -4.024 4.095 0.067 C7 #10 C3 #6 4.295 -0.062 0.036 -0.098 -4.743 4.095 0.067 C7 #10 C4 #7 2.798 3.912 5.749 -1.837 -1.131 4.193 0.068 C8 #11 C3 #6 3.801 -0.047 0.171 -0.218 -4.014 4.095 0.067 C8 #11 C5 #8 2.791 4.008 5.874 -1.866 1.972 4.193 0.068 C9 #12 C6 #9 2.794 3.972 5.828 -1.856 1.970 4.193 0.068 N1 #13 CL1 #1 4.386 -0.103 0.035 -0.138 11.135 3.952 0.137 N1 #13 CL3 #3 4.398 -0.102 0.034 -0.136 11.106 3.952 0.137 N1 #13 C1 #4 3.704 -0.064 0.120 -0.184 -29.612 3.867 0.069 N1 #13 C5 #8 2.851 2.004 3.216 -1.212 6.606 4.015 0.066 N1 #13 C6 #9 4.232 -0.060 0.034 -0.094 5.968 4.015 0.066 N1 #13 C9 #12 3.639 -0.025 0.227 -0.252 5.195 4.015 0.066 N2 #14 C2 #5 3.984 -0.069 0.056 -0.124 -39.179 3.914 0.070 N2 #14 C5 #8 3.700 -0.033 0.214 -0.247 8.468 4.055 0.068 N2 #14 C8 #11 4.316 -0.060 0.030 -0.090 9.698 4.055 0.068 N2 #14 C9 #12 2.936 1.637 2.731 -1.094 10.633 4.055 0.068 O1 #15 CL1 #1 4.074 -0.120 0.067 -0.187 11.910 3.866 0.132 O1 #15 CL2 #2 3.154 0.546 1.534 -0.988 15.327 3.866 0.132 O1 #15 CL3 #3 3.189 0.438 1.359 -0.921 15.164 3.866 0.132 O1 #15 C3 #6 3.823 -0.067 0.062 -0.129 -24.129 3.799 0.067 O1 #15 N1 #13 2.635 2.009 3.271 -1.262 32.356 3.682 0.073 O2 #16 CL1 #1 3.095 0.774 1.891 -1.117 4.983 3.866 0.132 O2 #16 CL2 #2 4.055 -0.122 0.071 -0.193 3.818 3.866 0.132 O2 #16 CL3 #3 3.134 0.620 1.652 -1.031 4.923 3.866 0.132 O2 #16 C4 #7 3.645 -0.042 0.164 -0.207 -1.261 3.936 0.063 O2 #16 C5 #8 4.238 -0.053 0.024 -0.077 2.521 3.936 0.063 O2 #16 N2 #14 2.554 3.281 4.953 -1.672 17.641 3.742 0.071 H1 #17 CL1 #1 2.938 0.376 0.857 -0.480 0.000 3.713 0.053 H1 #17 CL2 #2 2.948 0.355 0.825 -0.470 0.000 3.713 0.053 H1 #17 CL3 #3 3.744 -0.052 0.047 -0.099 0.000 3.713 0.053 H1 #17 C3 #6 3.776 -0.026 0.017 -0.043 0.000 3.633 0.027 H1 #17 N1 #13 2.556 0.653 1.120 -0.466 0.000 3.489 0.031 H2 #18 C3 #6 2.717 0.444 0.804 -0.360 5.587 3.633 0.027 H2 #18 C7 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #18 C8 #11 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #18 C9 #12 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H2 #18 N1 #13 2.573 0.601 1.048 -0.447 -9.741 3.489 0.031 H3 #19 C4 #7 3.409 -0.006 0.093 -0.098 0.931 3.793 0.025 H3 #19 C8 #11 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H3 #19 C9 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #19 H2 #18 2.472 0.059 0.201 -0.142 2.222 2.970 0.022 H4 #20 C4 #7 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025 H4 #20 C5 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #20 C9 #12 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H4 #20 H3 #19 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H5 #21 C4 #7 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H5 #21 C5 #8 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #21 C6 #9 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #21 H4 #20 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #22 C3 #6 2.750 0.378 0.711 -0.333 5.520 3.633 0.027 H6 #22 C5 #8 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H6 #22 C6 #9 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #22 C7 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #22 N2 #14 2.672 0.463 0.845 -0.383 -15.552 3.563 0.030 H6 #22 H5 #21 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H7 #23 C2 #5 3.565 -0.027 0.011 -0.038 20.576 3.276 0.033 H7 #23 C4 #7 3.384 -0.031 0.034 -0.065 2.501 3.403 0.031 H7 #23 N1 #13 2.549 -0.018 0.019 -0.036 -19.665 2.561 0.018 H7 #23 O2 #16 2.166 0.007 0.095 -0.089 -13.008 2.469 0.019 H8 #24 C4 #7 2.702 0.211 0.491 -0.279 3.120 3.403 0.031 H8 #24 C9 #12 2.718 0.191 0.460 -0.269 -7.197 3.403 0.031 H8 #24 H6 #22 2.235 0.125 0.304 -0.179 8.721 2.792 0.021 H9 #25 C1 #4 3.249 -0.033 0.037 -0.070 26.271 3.276 0.033 H9 #25 C3 #6 3.152 -0.030 0.058 -0.088 17.166 3.299 0.033 H9 #25 N1 #13 2.008 0.146 0.318 -0.171 -33.116 2.561 0.018 H9 #25 O2 #16 2.247 -0.008 0.061 -0.070 -9.412 2.469 0.019 H9 #25 H1 #17 2.317 0.061 0.203 -0.142 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FETWOQ : N-(3,4-DIHYDROXY-7-OXOBICYCLO(3.2.0)HEPT-6-YL)SUCCINIMIDE 9909908411 MOL halgren O E = -14.8866 G = 5.34E-07 MMFF94S New Structure Name/Conformational Index: FETWOQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 20 C6 #6 20 C7 #7 3 C8 #8 3 C9 #9 1 C10 #10 1 C11 #11 3 N1 #12 10 O1 #13 6 O2 #14 6 O3 #15 7 O4 #16 7 O5 #17 7 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 21 H13 #30 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR4R C6 #6 CR4R C7 #7 C=OR C8 #8 C=ON C9 #9 CR C10 #10 CR C11 #11 C=ON N1 #12 NC=O O1 #13 OR O2 #14 OR O3 #15 O=CR O4 #16 O=CN O5 #17 O=CN H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HOR H13 #30 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.053 C2 #2 0.000 C3 #3 0.280 C4 #4 0.280 C5 #5 0.000 C6 #6 0.278 C7 #7 0.464 C8 #8 0.569 C9 #9 0.061 C10 #10 0.061 C11 #11 0.569 N1 #12 -0.345 O1 #13 -0.680 O2 #14 -0.680 O3 #15 -0.570 O4 #16 -0.570 O5 #17 -0.570 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.400 H13 #30 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.88655 Bond Stretching 1.77753 Angle Bending 10.09255 Out-of-Plane Bending 0.04392 Stretch-Bend -0.61205 Bond Torsion Rotatable Bonds 1.01407 Ring Bonds 13.84128 Total Torsion 14.85534 Nonbonded vdW Repulsion 39.26373 vdW Attraction -28.91622 Net vdW 10.34751 Electrostatic -51.39136 RMS gradient = 4.41E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 1 0 1.517 1.504 0.013 0.053 4.650 C1 #1 C5 #5 20 20 0 1.560 1.526 0.034 0.291 3.663 C1 #1 C7 #7 20 3 0 1.551 1.530 0.021 0.099 3.298 C1 #1 H1 #18 20 5 0 1.095 1.093 0.002 0.001 4.852 C2 #2 C3 #3 1 1 0 1.522 1.508 0.014 0.059 4.258 C2 #2 H2 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 H3 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 C4 #4 1 1 0 1.539 1.508 0.031 0.277 4.258 C3 #3 O2 #14 1 6 0 1.425 1.418 0.007 0.017 5.047 C3 #3 H4 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #4 C5 #5 1 20 0 1.531 1.504 0.027 0.228 4.650 C4 #4 O1 #13 1 6 0 1.433 1.418 0.015 0.075 5.047 C4 #4 H5 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 C6 #6 20 20 0 1.564 1.526 0.038 0.356 3.663 C5 #5 H6 #23 20 5 0 1.099 1.093 0.006 0.011 4.852 C6 #6 C7 #7 20 3 0 1.542 1.530 0.012 0.031 3.298 C6 #6 N1 #12 20 10 0 1.471 1.456 0.015 0.063 4.240 C6 #6 H7 #24 20 5 0 1.101 1.093 0.008 0.020 4.852 C7 #7 O3 #15 3 7 0 1.212 1.222 -0.010 0.092 12.950 C8 #8 C9 #9 3 1 0 1.498 1.492 0.006 0.012 4.190 C8 #8 N1 #12 3 10 0 1.365 1.369 -0.004 0.006 5.829 C8 #8 O4 #16 3 7 0 1.221 1.222 -0.001 0.002 12.950 C9 #9 C10 #10 1 1 0 1.512 1.508 0.004 0.006 4.258 C9 #9 H8 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #9 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 C11 #11 1 3 0 1.498 1.492 0.006 0.010 4.190 C10 #10 H10 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #11 N1 #12 3 10 0 1.368 1.369 -0.001 0.000 5.829 C11 #11 O5 #17 3 7 0 1.222 1.222 0.000 0.000 12.950 O1 #13 H12 #29 6 21 0 0.982 0.972 0.010 0.054 7.794 O2 #14 H13 #30 6 21 0 0.975 0.972 0.003 0.004 7.794 TOTAL BOND STRAIN ENERGY = 1.7775 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 1 20 20 0 107.471 113.313 -5.842 0.391 0.502 C2 C1 #1 C7 1 20 3 0 117.008 114.940 2.068 0.084 0.906 C2 C1 #1 H1 1 20 5 0 114.820 114.057 0.763 0.005 0.417 C5 C1 #1 C7 20 20 3 4 86.769 88.961 -2.192 0.163 1.524 C5 C1 #1 H1 20 20 5 0 115.403 113.940 1.463 0.026 0.564 C7 C1 #1 H1 3 20 5 0 112.239 112.989 -0.750 0.008 0.624 C1 C2 #2 C3 20 1 1 0 104.293 108.659 -4.366 0.440 1.021 C1 C2 #2 H2 20 1 5 0 112.532 111.000 1.532 0.036 0.706 C1 C2 #2 H3 20 1 5 0 110.595 111.000 -0.405 0.003 0.706 C3 C2 #2 H2 1 1 5 0 111.753 110.549 1.204 0.020 0.636 C3 C2 #2 H3 1 1 5 0 110.706 110.549 0.157 0.000 0.636 H2 C2 #2 H3 5 1 5 0 107.025 108.836 -1.811 0.038 0.516 C2 C3 #3 C4 1 1 1 0 104.142 109.608 -5.466 0.579 0.851 C2 C3 #3 O2 1 1 6 0 110.774 108.133 2.641 0.149 0.992 C2 C3 #3 H4 1 1 5 0 110.776 110.549 0.227 0.001 0.636 C4 C3 #3 O2 1 1 6 0 109.737 108.133 1.604 0.055 0.992 C4 C3 #3 H4 1 1 5 0 111.928 110.549 1.379 0.026 0.636 O2 C3 #3 H4 6 1 5 0 109.402 108.577 0.825 0.012 0.781 C3 C4 #4 C5 1 1 20 0 106.706 108.659 -1.953 0.087 1.021 C3 C4 #4 O1 1 1 6 0 108.913 108.133 0.780 0.013 0.992 C3 C4 #4 H5 1 1 5 0 112.584 110.549 2.035 0.057 0.636 C5 C4 #4 O1 20 1 6 0 107.620 108.202 -0.582 0.010 1.293 C5 C4 #4 H5 20 1 5 0 113.732 111.000 2.732 0.113 0.706 O1 C4 #4 H5 6 1 5 0 107.114 108.577 -1.463 0.037 0.781 C1 C5 #5 C4 20 20 1 0 104.748 113.313 -8.565 0.856 0.502 C1 C5 #5 C6 20 20 20 4 90.148 90.294 -0.146 0.001 1.149 C1 C5 #5 H6 20 20 5 0 113.779 113.940 -0.161 0.000 0.564 C4 C5 #5 C6 1 20 20 0 124.168 113.313 10.855 1.199 0.502 C4 C5 #5 H6 1 20 5 0 111.277 114.057 -2.780 0.072 0.417 C6 C5 #5 H6 20 20 5 0 110.626 113.940 -3.314 0.139 0.564 C5 C6 #6 C7 20 20 3 4 86.957 88.961 -2.004 0.136 1.524 C5 C6 #6 N1 20 20 10 0 117.310 113.170 4.140 0.377 1.032 C5 C6 #6 H7 20 20 5 0 111.652 113.940 -2.288 0.066 0.564 C7 C6 #6 N1 3 20 10 0 119.903 113.988 5.915 0.747 1.016 C7 C6 #6 H7 3 20 5 0 108.737 112.989 -4.252 0.255 0.624 N1 C6 #6 H7 10 20 5 0 110.329 112.010 -1.681 0.042 0.663 C1 C7 #7 C6 20 3 20 4 91.346 94.800 -3.454 0.401 1.495 C1 C7 #7 O3 20 3 7 0 133.950 129.492 4.458 0.301 0.713 C6 C7 #7 O3 20 3 7 0 134.678 129.492 5.186 0.405 0.713 C9 C8 #8 N1 1 3 10 0 109.431 112.735 -3.304 0.241 0.984 C9 C8 #8 O4 1 3 7 0 123.784 124.410 -0.626 0.008 0.938 N1 C8 #8 O4 10 3 7 0 126.783 127.152 -0.369 0.003 0.907 C8 C9 #9 C10 3 1 1 0 104.153 107.517 -3.364 0.197 0.777 C8 C9 #9 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650 C8 C9 #9 H9 3 1 5 0 110.636 108.385 2.251 0.071 0.650 C10 C9 #9 H8 1 1 5 0 111.540 110.549 0.991 0.014 0.636 C10 C9 #9 H9 1 1 5 0 111.734 110.549 1.185 0.019 0.636 H8 C9 #9 H9 5 1 5 0 109.504 108.836 0.668 0.005 0.516 C9 C10 #10 C11 1 1 3 0 104.062 107.517 -3.455 0.208 0.777 C9 C10 #10 H10 1 1 5 0 111.826 110.549 1.277 0.023 0.636 C9 C10 #10 H11 1 1 5 0 111.454 110.549 0.905 0.011 0.636 C11 C10 #10 H10 3 1 5 0 110.663 108.385 2.278 0.073 0.650 C11 C10 #10 H11 3 1 5 0 109.148 108.385 0.763 0.008 0.650 H10 C10 #10 H11 5 1 5 0 109.560 108.836 0.724 0.006 0.516 C10 C11 #11 N1 1 3 10 0 109.548 112.735 -3.187 0.224 0.984 C10 C11 #11 O5 1 3 7 0 124.102 124.410 -0.308 0.002 0.938 N1 C11 #11 O5 10 3 7 0 126.330 127.152 -0.822 0.014 0.907 C6 N1 #12 C8 20 10 3 0 126.321 122.540 3.781 0.286 0.936 C6 N1 #12 C11 20 10 3 0 122.131 122.540 -0.409 0.003 0.936 C8 N1 #12 C11 3 10 3 0 111.537 120.274 -8.737 1.259 0.709 C4 O1 #13 H12 1 6 21 0 104.604 106.503 -1.899 0.064 0.793 C3 O2 #14 H13 1 6 21 0 106.768 106.503 0.265 0.001 0.793 TOTAL ANGLE STRAIN ENERGY = 10.0926 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 1 20 20 0 107.471 -5.842 0.013 -0.034 0.179 C5 C1 #1 C2 20 20 1 0 107.471 -5.842 0.034 -0.002 0.004 C2 C1 #1 C7 1 20 3 0 117.008 2.068 0.013 0.020 0.300 C7 C1 #1 C2 3 20 1 0 117.008 2.068 0.021 0.033 0.300 C2 C1 #1 H1 1 20 5 0 114.820 0.763 0.013 0.007 0.290 H1 C1 #1 C2 5 20 1 0 114.820 0.763 0.002 0.000 0.098 C5 C1 #1 C7 20 20 3 4 86.769 -2.192 0.034 -0.083 0.437 C7 C1 #1 C5 3 20 20 4 86.769 -2.192 0.021 -0.070 0.607 C5 C1 #1 H1 20 20 5 0 115.403 1.463 0.034 0.010 0.079 H1 C1 #1 C5 5 20 20 0 115.403 1.463 0.002 0.001 0.101 C7 C1 #1 H1 3 20 5 0 112.239 -0.750 0.021 0.002 -0.049 H1 C1 #1 C7 5 20 3 0 112.239 -0.750 0.002 -0.001 0.171 C1 C2 #2 C3 20 1 1 0 104.293 -4.366 0.013 -0.042 0.300 C3 C2 #2 C1 1 1 20 0 104.293 -4.366 0.014 -0.046 0.300 C1 C2 #2 H2 20 1 5 0 112.532 1.532 0.013 0.016 0.327 H2 C2 #2 C1 5 1 20 0 112.532 1.532 0.002 0.000 0.069 C1 C2 #2 H3 20 1 5 0 110.595 -0.405 0.013 -0.004 0.327 H3 C2 #2 C1 5 1 20 0 110.595 -0.405 0.004 0.000 0.069 C3 C2 #2 H2 1 1 5 0 111.753 1.204 0.014 0.010 0.227 H2 C2 #2 C3 5 1 1 0 111.753 1.204 0.002 0.000 0.070 C3 C2 #2 H3 1 1 5 0 110.706 0.157 0.014 0.001 0.227 H3 C2 #2 C3 5 1 1 0 110.706 0.157 0.004 0.000 0.070 H2 C2 #2 H3 5 1 5 0 107.025 -1.811 0.002 -0.001 0.115 H3 C2 #2 H2 5 1 5 0 107.025 -1.811 0.004 -0.002 0.115 C2 C3 #3 C4 1 1 1 0 104.142 -5.466 0.014 -0.040 0.206 C4 C3 #3 C2 1 1 1 0 104.142 -5.466 0.031 -0.088 0.206 C2 C3 #3 O2 1 1 6 0 110.774 2.641 0.014 0.016 0.173 O2 C3 #3 C2 6 1 1 0 110.774 2.641 0.007 0.019 0.417 C2 C3 #3 H4 1 1 5 0 110.776 0.227 0.014 0.002 0.227 H4 C3 #3 C2 5 1 1 0 110.776 0.227 -0.002 0.000 0.070 C4 C3 #3 O2 1 1 6 0 109.737 1.604 0.031 0.022 0.173 O2 C3 #3 C4 6 1 1 0 109.737 1.604 0.007 0.012 0.417 C4 C3 #3 H4 1 1 5 0 111.928 1.379 0.031 0.024 0.227 H4 C3 #3 C4 5 1 1 0 111.928 1.379 -0.002 0.000 0.070 O2 C3 #3 H4 6 1 5 0 109.402 0.825 0.007 0.006 0.436 H4 C3 #3 O2 5 1 6 0 109.402 0.825 -0.002 0.000 0.013 C3 C4 #4 C5 1 1 20 0 106.706 -1.953 0.031 -0.046 0.300 C5 C4 #4 C3 20 1 1 0 106.706 -1.953 0.027 -0.039 0.300 C3 C4 #4 O1 1 1 6 0 108.913 0.780 0.031 0.011 0.173 O1 C4 #4 C3 6 1 1 0 108.913 0.780 0.015 0.012 0.417 C3 C4 #4 H5 1 1 5 0 112.584 2.035 0.031 0.036 0.227 H5 C4 #4 C3 5 1 1 0 112.584 2.035 0.000 0.000 0.070 C5 C4 #4 O1 20 1 6 0 107.620 -0.582 0.027 -0.012 0.300 O1 C4 #4 C5 6 1 20 0 107.620 -0.582 0.015 -0.006 0.300 C5 C4 #4 H5 20 1 5 0 113.732 2.732 0.027 0.060 0.327 H5 C4 #4 C5 5 1 20 0 113.732 2.732 0.000 0.000 0.069 O1 C4 #4 H5 6 1 5 0 107.114 -1.463 0.015 -0.023 0.436 H5 C4 #4 O1 5 1 6 0 107.114 -1.463 0.000 0.000 0.013 C1 C5 #5 C4 20 20 1 0 104.748 -8.565 0.034 -0.003 0.004 C4 C5 #5 C1 1 20 20 0 104.748 -8.565 0.027 -0.103 0.179 C1 C5 #5 C6 20 20 20 4 90.148 -0.146 0.034 -0.004 0.283 C6 C5 #5 C1 20 20 20 4 90.148 -0.146 0.038 -0.004 0.283 C1 C5 #5 H6 20 20 5 0 113.779 -0.161 0.034 -0.001 0.079 H6 C5 #5 C1 5 20 20 0 113.779 -0.161 0.006 0.000 0.101 C4 C5 #5 C6 1 20 20 0 124.168 10.855 0.027 0.131 0.179 C6 C5 #5 C4 20 20 1 0 124.168 10.855 0.038 0.004 0.004 C4 C5 #5 H6 1 20 5 0 111.277 -2.780 0.027 -0.054 0.290 H6 C5 #5 C4 5 20 1 0 111.277 -2.780 0.006 -0.004 0.098 C6 C5 #5 H6 20 20 5 0 110.626 -3.314 0.038 -0.025 0.079 H6 C5 #5 C6 5 20 20 0 110.626 -3.314 0.006 -0.005 0.101 C5 C6 #6 C7 20 20 3 4 86.957 -2.004 0.038 -0.084 0.437 C7 C6 #6 C5 3 20 20 4 86.957 -2.004 0.012 -0.035 0.607 C5 C6 #6 N1 20 20 10 0 117.310 4.140 0.038 0.119 0.300 N1 C6 #6 C5 10 20 20 0 117.310 4.140 0.015 0.045 0.300 C5 C6 #6 H7 20 20 5 0 111.652 -2.288 0.038 -0.017 0.079 H7 C6 #6 C5 5 20 20 0 111.652 -2.288 0.008 -0.004 0.101 C7 C6 #6 N1 3 20 10 0 119.903 5.915 0.012 0.052 0.300 N1 C6 #6 C7 10 20 3 0 119.903 5.915 0.015 0.065 0.300 C7 C6 #6 H7 3 20 5 0 108.737 -4.252 0.012 0.006 -0.049 H7 C6 #6 C7 5 20 3 0 108.737 -4.252 0.008 -0.014 0.171 N1 C6 #6 H7 10 20 5 0 110.329 -1.681 0.015 -0.018 0.300 H7 C6 #6 N1 5 20 10 0 110.329 -1.681 0.008 -0.003 0.100 C1 C7 #7 C6 20 3 20 4 91.346 -3.454 0.021 -0.097 0.536 C6 C7 #7 C1 20 3 20 4 91.346 -3.454 0.012 -0.054 0.536 C1 C7 #7 O3 20 3 7 0 133.950 4.458 0.021 -0.042 -0.181 O3 C7 #7 C1 7 3 20 0 133.950 4.458 -0.010 -0.096 0.865 C6 C7 #7 O3 20 3 7 0 134.678 5.186 0.012 -0.027 -0.181 O3 C7 #7 C6 7 3 20 0 134.678 5.186 -0.010 -0.111 0.865 C9 C8 #8 N1 1 3 10 0 109.431 -3.304 0.006 -0.012 0.223 N1 C8 #8 C9 10 3 1 0 109.431 -3.304 -0.004 0.023 0.732 C9 C8 #8 O4 1 3 7 0 123.784 -0.626 0.006 -0.002 0.154 O4 C8 #8 C9 7 3 1 0 123.784 -0.626 -0.001 0.002 0.856 N1 C8 #8 O4 10 3 7 0 126.783 -0.369 -0.004 0.001 0.353 O4 C8 #8 N1 7 3 10 0 126.783 -0.369 -0.001 0.001 0.771 C8 C9 #9 C10 3 1 1 0 104.153 -3.364 0.006 -0.005 0.092 C10 C9 #9 C8 1 1 3 0 104.153 -3.364 0.004 -0.008 0.211 C8 C9 #9 H8 3 1 5 0 109.154 0.769 0.006 0.002 0.157 H8 C9 #9 C8 5 1 3 0 109.154 0.769 0.001 0.000 0.115 C8 C9 #9 H9 3 1 5 0 110.636 2.251 0.006 0.006 0.157 H9 C9 #9 C8 5 1 3 0 110.636 2.251 0.000 0.000 0.115 C10 C9 #9 H8 1 1 5 0 111.540 0.991 0.004 0.003 0.227 H8 C9 #9 C10 5 1 1 0 111.540 0.991 0.001 0.000 0.070 C10 C9 #9 H9 1 1 5 0 111.734 1.185 0.004 0.003 0.227 H9 C9 #9 C10 5 1 1 0 111.734 1.185 0.000 0.000 0.070 H8 C9 #9 H9 5 1 5 0 109.504 0.668 0.001 0.000 0.115 H9 C9 #9 H8 5 1 5 0 109.504 0.668 0.000 0.000 0.115 C9 C10 #10 C11 1 1 3 0 104.062 -3.455 0.004 -0.008 0.211 C11 C10 #10 C9 3 1 1 0 104.062 -3.455 0.006 -0.005 0.092 C9 C10 #10 H10 1 1 5 0 111.826 1.277 0.004 0.003 0.227 H10 C10 #10 C9 5 1 1 0 111.826 1.277 0.000 0.000 0.070 C9 C10 #10 H11 1 1 5 0 111.454 0.905 0.004 0.002 0.227 H11 C10 #10 C9 5 1 1 0 111.454 0.905 0.001 0.000 0.070 C11 C10 #10 H10 3 1 5 0 110.663 2.278 0.006 0.005 0.157 H10 C10 #10 C11 5 1 3 0 110.663 2.278 0.000 0.000 0.115 C11 C10 #10 H11 3 1 5 0 109.148 0.763 0.006 0.002 0.157 H11 C10 #10 C11 5 1 3 0 109.148 0.763 0.001 0.000 0.115 H10 C10 #10 H11 5 1 5 0 109.560 0.724 0.000 0.000 0.115 H11 C10 #10 H10 5 1 5 0 109.560 0.724 0.001 0.000 0.115 C10 C11 #11 N1 1 3 10 0 109.548 -3.187 0.006 -0.010 0.223 N1 C11 #11 C10 10 3 1 0 109.548 -3.187 -0.001 0.006 0.732 C10 C11 #11 O5 1 3 7 0 124.102 -0.308 0.006 -0.001 0.154 O5 C11 #11 C10 7 3 1 0 124.102 -0.308 0.000 0.000 0.856 N1 C11 #11 O5 10 3 7 0 126.330 -0.822 -0.001 0.001 0.353 O5 C11 #11 N1 7 3 10 0 126.330 -0.822 0.000 0.000 0.771 C6 N1 #12 C8 20 10 3 0 126.321 3.781 0.015 0.041 0.300 C8 N1 #12 C6 3 10 20 0 126.321 3.781 -0.004 -0.011 0.300 C6 N1 #12 C11 20 10 3 0 122.131 -0.409 0.015 -0.004 0.300 C11 N1 #12 C6 3 10 20 0 122.131 -0.409 -0.001 0.000 0.300 C8 N1 #12 C11 3 10 3 0 111.537 -8.737 -0.004 -0.018 -0.219 C11 N1 #12 C8 3 10 3 0 111.537 -8.737 -0.001 -0.005 -0.219 C4 O1 #13 H12 1 6 21 0 104.604 -1.899 0.015 -0.018 0.256 H12 O1 #13 C4 21 6 1 0 104.604 -1.899 0.010 -0.007 0.143 C3 O2 #14 H13 1 6 21 0 106.768 0.265 0.007 0.001 0.256 H13 O2 #14 C3 21 6 1 0 106.768 0.265 0.003 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6121 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C7 C6 O3 #15 20 3 20 7 -1.234 0.005 0.151 C1 C7 O3 C6 #6 20 3 7 20 1.714 0.010 0.151 C6 C7 O3 C1 #1 20 3 7 20 -1.735 0.010 0.151 C9 C8 N1 O4 #16 1 3 10 7 -0.323 0.000 0.129 C9 C8 O4 N1 #12 1 3 7 10 0.367 0.000 0.129 N1 C8 O4 C9 #9 10 3 7 1 -0.381 0.000 0.129 C10 C11 N1 O5 #17 1 3 10 7 1.283 0.005 0.129 C10 C11 O5 N1 #12 1 3 7 10 -1.460 0.006 0.129 N1 C11 O5 C10 #10 10 3 7 1 1.501 0.006 0.129 C6 N1 C8 C11 #11 20 10 3 3 1.097 0.000 0.015 C6 N1 C11 C8 #8 20 10 3 3 -1.044 0.000 0.015 C8 N1 C11 C6 #6 3 10 3 20 0.950 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0439 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 1 1 1 5 -35.813 0.432 0.200 -0.800 1.500 C1 C2 #2 C3 #3 O2 20 1 1 6 0 -153.720 0.121 0.000 0.000 0.300 C1 C2 #2 C3 #3 H4 20 1 1 5 0 84.684 0.109 0.000 0.000 0.300 C1 C5 #5 C4 #4 C3 20 20 1 1 5 -14.246 0.304 0.000 0.000 0.350 C1 C5 #5 C4 #4 O1 20 20 1 6 0 102.523 0.282 0.000 0.000 0.350 C1 C5 #5 C4 #4 H5 20 20 1 5 0 -138.993 0.279 0.000 0.000 0.361 C1 C5 #5 C6 #6 C7 20 20 20 3 4 16.400 0.000 0.000 0.000 0.000 C1 C5 #5 C6 #6 N1 20 20 20 10 0 138.704 0.156 0.000 0.000 0.200 C1 C5 #5 C6 #6 H7 20 20 20 5 0 -92.565 0.147 -0.057 0.000 0.307 C1 C7 #7 C6 #6 C5 20 3 20 20 4 -16.508 -0.247 0.000 0.000 -0.300 C1 C7 #7 C6 #6 N1 20 3 20 10 0 -136.471 -0.248 0.000 0.000 -0.300 C1 C7 #7 C6 #6 H7 20 3 20 5 0 95.340 0.054 0.000 0.000 0.085 C2 C1 #1 C5 #5 C4 1 20 20 1 5 -8.077 0.226 0.000 0.000 0.236 C2 C1 #1 C5 #5 C6 1 20 20 20 0 -133.629 0.080 -0.063 -0.064 0.140 C2 C1 #1 C5 #5 H6 1 20 20 5 0 113.660 0.426 0.067 0.081 0.347 C2 C1 #1 C7 #7 C6 1 20 3 20 0 124.536 -0.296 0.000 0.000 -0.300 C2 C1 #1 C7 #7 O3 1 20 3 7 0 -57.178 0.285 0.000 0.400 0.400 C2 C3 #3 C4 #4 C5 1 1 1 20 5 31.288 0.669 0.200 -0.800 1.500 C2 C3 #3 C4 #4 O1 1 1 1 6 0 -84.619 1.537 -0.688 1.757 0.477 C2 C3 #3 C4 #4 H5 1 1 1 5 0 156.733 0.014 0.639 -0.630 0.264 C2 C3 #3 O2 #14 H13 1 1 6 21 0 -67.483 0.239 0.000 0.270 0.237 C3 C2 #2 C1 #1 C5 1 1 20 20 5 27.384 0.199 0.000 0.000 0.350 C3 C2 #2 C1 #1 C7 1 1 20 3 0 -68.016 0.015 0.000 0.000 0.350 C3 C2 #2 C1 #1 H1 1 1 20 5 0 157.255 0.110 0.000 0.000 0.350 C3 C4 #4 C5 #5 C6 1 1 20 20 0 86.234 0.141 0.000 0.000 0.350 C3 C4 #4 C5 #5 H6 1 1 20 5 0 -137.610 0.281 0.000 0.000 0.350 C3 C4 #4 O1 #13 H12 1 1 6 21 0 -32.715 0.181 0.000 0.270 0.237 C4 C3 #3 C2 #2 H2 1 1 1 5 0 -157.644 0.013 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H3 1 1 1 5 0 83.158 -0.178 0.639 -0.630 0.264 C4 C3 #3 O2 #14 H13 1 1 6 21 0 178.078 0.001 0.000 0.270 0.237 C4 C5 #5 C1 #1 C7 1 20 20 3 0 109.250 0.185 0.000 0.000 0.200 C4 C5 #5 C1 #1 H1 1 20 20 5 0 -137.619 0.324 0.067 0.081 0.347 C4 C5 #5 C6 #6 C7 1 20 20 3 0 -91.624 0.108 0.000 0.000 0.200 C4 C5 #5 C6 #6 N1 1 20 20 10 0 30.680 0.096 0.000 0.000 0.200 C4 C5 #5 C6 #6 H7 1 20 20 5 0 159.410 0.104 0.067 0.081 0.347 C5 C1 #1 C2 #2 H2 20 20 1 5 0 148.699 0.193 0.000 0.000 0.361 C5 C1 #1 C2 #2 H3 20 20 1 5 0 -91.663 0.196 0.000 0.000 0.361 C5 C1 #1 C7 #7 C6 20 20 3 20 4 16.553 -0.247 0.000 0.000 -0.300 C5 C1 #1 C7 #7 O3 20 20 3 7 0 -165.162 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 O2 20 1 1 6 0 149.907 0.151 0.000 0.000 0.300 C5 C4 #4 C3 #3 H4 20 1 1 5 0 -88.432 0.138 0.000 0.000 0.300 C5 C4 #4 O1 #13 H12 20 1 6 21 0 -148.033 0.110 0.000 0.000 0.200 C5 C6 #6 C7 #7 O3 20 20 3 7 0 165.228 0.000 0.000 0.000 0.000 C5 C6 #6 N1 #12 C8 20 20 10 3 0 -76.924 0.000 0.000 0.000 0.000 C5 C6 #6 N1 #12 C11 20 20 10 3 0 104.371 0.000 0.000 0.000 0.000 C6 C5 #5 C1 #1 C7 20 20 20 3 4 -16.302 0.000 0.000 0.000 0.000 C6 C5 #5 C1 #1 H1 20 20 20 5 0 96.829 0.182 -0.057 0.000 0.307 C6 C5 #5 C4 #4 O1 20 20 1 6 0 -156.996 0.112 0.000 0.000 0.350 C6 C5 #5 C4 #4 H5 20 20 1 5 0 -38.512 0.103 0.000 0.000 0.361 C6 C7 #7 C1 #1 H1 20 3 20 5 0 -99.622 0.063 0.000 0.000 0.085 C6 N1 #12 C8 #8 C9 20 10 3 1 0 -173.661 0.073 0.000 6.000 0.000 C6 N1 #12 C8 #8 O4 20 10 3 7 0 6.743 0.083 0.000 6.000 0.000 C6 N1 #12 C11 #11 C10 20 10 3 1 0 -178.782 0.003 0.000 6.000 0.000 C6 N1 #12 C11 #11 O5 20 10 3 7 0 -0.374 0.000 0.000 6.000 0.000 C7 C1 #1 C2 #2 H2 3 20 1 5 0 53.299 0.011 0.000 0.000 0.350 C7 C1 #1 C2 #2 H3 3 20 1 5 0 172.937 0.012 0.000 0.000 0.350 C7 C1 #1 C5 #5 H6 3 20 20 5 0 -129.013 0.078 0.000 0.000 0.083 C7 C6 #6 C5 #5 H6 3 20 20 5 0 131.981 0.075 0.000 0.000 0.083 C7 C6 #6 N1 #12 C8 3 20 10 3 0 26.257 0.000 0.000 0.000 0.000 C7 C6 #6 N1 #12 C11 3 20 10 3 0 -152.448 0.000 0.000 0.000 0.000 C8 C9 #9 C10 #10 C11 3 1 1 3 5 10.903 1.551 0.200 -0.800 1.500 C8 C9 #9 C10 #10 H10 3 1 1 5 0 130.387 -0.011 -0.256 0.058 0.000 C8 C9 #9 C10 #10 H11 3 1 1 5 0 -106.597 -0.038 -0.256 0.058 0.000 C8 N1 #12 C6 #6 H7 3 10 20 5 0 153.719 0.000 0.000 0.000 0.000 C8 N1 #12 C11 #11 C10 3 10 3 1 5 2.340 0.010 0.000 6.000 0.000 C8 N1 #12 C11 #11 O5 3 10 3 7 0 -179.252 0.000 0.733 -0.543 -0.163 C9 C8 #8 N1 #12 C11 1 3 10 3 5 5.160 0.049 0.000 6.000 0.000 C9 C10 #10 C11 #11 N1 1 1 3 10 5 -8.580 0.000 0.000 0.000 0.000 C9 C10 #10 C11 #11 O5 1 1 3 7 0 172.970 0.016 0.825 0.139 0.325 C10 C9 #9 C8 #8 N1 1 1 3 10 5 -10.225 0.000 0.000 0.000 0.000 C10 C9 #9 C8 #8 O4 1 1 3 7 0 169.386 0.036 0.825 0.139 0.325 C11 C10 #10 C9 #9 H8 3 1 1 5 0 -106.698 -0.038 -0.256 0.058 0.000 C11 C10 #10 C9 #9 H9 3 1 1 5 0 130.362 -0.011 -0.256 0.058 0.000 C11 N1 #12 C6 #6 H7 3 10 20 5 0 -24.986 0.000 0.000 0.000 0.000 C11 N1 #12 C8 #8 O4 3 10 3 7 0 -174.436 -0.007 0.733 -0.543 -0.163 N1 C6 #6 C5 #5 H6 10 20 20 5 0 -105.715 0.173 0.000 0.000 0.200 N1 C6 #6 C7 #7 O3 10 20 3 7 0 45.265 0.258 0.000 0.400 0.400 N1 C8 #8 C9 #9 H8 10 3 1 5 0 109.012 1.005 -0.687 1.244 0.136 N1 C8 #8 C9 #9 H9 10 3 1 5 0 -130.426 0.726 -0.687 1.244 0.136 N1 C11 #11 C10 #10 H10 10 3 1 5 0 -128.851 0.755 -0.687 1.244 0.136 N1 C11 #11 C10 #10 H11 10 3 1 5 0 110.505 0.996 -0.687 1.244 0.136 O1 C4 #4 C3 #3 O2 6 1 1 6 0 34.000 1.191 0.408 1.397 0.961 O1 C4 #4 C3 #3 H4 6 1 1 5 0 155.660 0.252 -0.654 1.072 0.279 O1 C4 #4 C5 #5 H6 6 1 20 5 0 -20.840 0.256 0.000 0.000 0.350 O2 C3 #3 C2 #2 H2 6 1 1 5 0 84.449 0.803 -0.654 1.072 0.279 O2 C3 #3 C2 #2 H3 6 1 1 5 0 -34.749 -0.142 -0.654 1.072 0.279 O2 C3 #3 C4 #4 H5 6 1 1 5 0 -84.648 0.806 -0.654 1.072 0.279 O3 C7 #7 C1 #1 H1 7 3 20 5 0 78.663 -0.029 0.000 0.000 -0.131 O3 C7 #7 C6 #6 H7 7 3 20 5 0 -82.924 -0.042 0.000 0.000 -0.131 O4 C8 #8 C9 #9 H8 7 3 1 5 0 -71.378 -0.802 0.659 -1.407 0.308 O4 C8 #8 C9 #9 H9 7 3 1 5 0 49.185 -0.237 0.659 -1.407 0.308 O5 C11 #11 C10 #10 H10 7 3 1 5 0 52.699 -0.350 0.659 -1.407 0.308 O5 C11 #11 C10 #10 H11 7 3 1 5 0 -67.946 -0.742 0.659 -1.407 0.308 H1 C1 #1 C2 #2 H2 5 20 1 5 0 -81.430 0.097 0.000 0.000 0.344 H1 C1 #1 C2 #2 H3 5 20 1 5 0 38.208 0.100 0.000 0.000 0.344 H1 C1 #1 C5 #5 H6 5 20 20 5 0 -15.882 0.355 0.000 0.000 0.424 H2 C2 #2 C3 #3 H4 5 1 1 5 0 -37.147 -0.151 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H4 5 1 1 5 0 -156.345 -0.105 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H5 5 1 1 5 0 37.013 -0.146 0.284 -1.386 0.314 H4 C3 #3 O2 #14 H13 5 1 6 21 0 54.917 0.291 0.596 -0.276 0.346 H5 C4 #4 C5 #5 H6 5 1 20 5 0 97.644 0.239 0.000 0.000 0.344 H5 C4 #4 O1 #13 H12 5 1 6 21 0 89.308 0.192 0.596 -0.276 0.346 H6 C5 #5 C6 #6 H7 5 20 20 5 0 23.016 0.288 0.000 0.000 0.424 H8 C9 #9 C10 #10 H10 5 1 1 5 0 12.786 0.493 0.284 -1.386 0.314 H8 C9 #9 C10 #10 H11 5 1 1 5 0 135.802 -0.370 0.284 -1.386 0.314 H9 C9 #9 C10 #10 H10 5 1 1 5 0 -110.154 -0.835 0.284 -1.386 0.314 H9 C9 #9 C10 #10 H11 5 1 1 5 0 12.863 0.491 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 14.8553 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.030 10.348 39.264 -28.916 -51.391 1.014 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C2 #2 3.427 0.042 0.377 -0.335 0.000 3.938 0.068 C6 #6 C3 #3 3.425 0.043 0.379 -0.336 5.579 3.938 0.068 C7 #7 C3 #3 3.050 0.735 1.473 -0.738 10.438 3.961 0.068 C7 #7 C4 #4 3.094 0.595 1.269 -0.673 10.293 3.961 0.068 C8 #8 C1 #1 4.086 -0.065 0.045 -0.111 2.421 3.961 0.068 C8 #8 C3 #3 3.854 -0.066 0.096 -0.162 13.550 3.961 0.068 C8 #8 C4 #4 3.440 0.046 0.385 -0.339 15.158 3.961 0.068 C8 #8 C5 #5 3.381 0.093 0.472 -0.380 0.000 3.961 0.068 C8 #8 C7 #7 3.106 0.611 1.292 -0.681 20.834 3.984 0.068 C9 #9 C6 #6 3.769 -0.062 0.118 -0.180 1.106 3.938 0.068 C9 #9 C7 #7 4.527 -0.045 0.012 -0.056 2.054 3.961 0.068 C10 #10 C6 #6 3.753 -0.061 0.124 -0.186 1.111 3.938 0.068 C11 #11 C4 #4 4.155 -0.063 0.037 -0.099 12.582 3.961 0.068 C11 #11 C5 #5 3.546 -0.010 0.269 -0.279 0.000 3.961 0.068 C11 #11 C7 #7 3.831 -0.064 0.111 -0.175 16.944 3.984 0.068 N1 #12 C1 #1 3.498 -0.008 0.283 -0.291 -1.284 3.914 0.070 N1 #12 C2 #2 4.418 -0.049 0.014 -0.063 0.000 3.914 0.070 N1 #12 C3 #3 3.945 -0.070 0.063 -0.133 -8.030 3.914 0.070 N1 #12 C4 #4 3.173 0.328 0.874 -0.546 -7.465 3.914 0.070 O1 #13 C1 #1 3.258 0.059 0.411 -0.352 -2.714 3.771 0.068 O1 #13 C2 #2 3.047 0.339 0.881 -0.543 0.000 3.771 0.068 O1 #13 C6 #6 3.857 -0.066 0.051 -0.117 -12.051 3.771 0.068 O1 #13 C7 #7 4.286 -0.047 0.014 -0.061 -24.166 3.799 0.067 O2 #14 C1 #1 3.635 -0.064 0.108 -0.172 -2.436 3.771 0.068 O2 #14 C5 #5 3.661 -0.066 0.099 -0.165 0.000 3.771 0.068 O2 #14 O1 #13 2.607 1.599 2.741 -1.142 43.348 3.558 0.076 O3 #15 C2 #2 3.287 0.024 0.337 -0.313 0.000 3.747 0.067 O3 #15 C3 #3 3.765 -0.066 0.063 -0.129 -13.893 3.747 0.067 O3 #15 C4 #4 4.122 -0.052 0.019 -0.071 -12.704 3.747 0.067 O3 #15 C5 #5 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067 O3 #15 C8 #8 3.439 -0.030 0.211 -0.242 -30.870 3.776 0.066 O3 #15 N1 #12 3.256 0.028 0.360 -0.331 14.816 3.717 0.070 O4 #16 C1 #1 3.873 -0.064 0.043 -0.107 -2.557 3.747 0.067 O4 #16 C2 #2 4.046 -0.056 0.025 -0.080 0.000 3.747 0.067 O4 #16 C3 #3 3.200 0.089 0.461 -0.371 -16.307 3.747 0.067 O4 #16 C4 #4 3.282 0.027 0.342 -0.315 -15.906 3.747 0.067 O4 #16 C5 #5 3.514 -0.053 0.150 -0.203 0.000 3.747 0.067 O4 #16 C6 #6 2.977 0.444 1.036 -0.592 -13.038 3.747 0.067 O4 #16 C7 #7 2.986 0.474 1.077 -0.602 -28.930 3.776 0.066 O4 #16 C10 #10 3.548 -0.058 0.132 -0.190 -2.407 3.747 0.067 O4 #16 C11 #11 3.435 -0.029 0.214 -0.243 -23.176 3.776 0.066 O4 #16 O3 #15 3.139 -0.017 0.289 -0.306 33.834 3.493 0.076 O5 #17 C5 #5 3.854 -0.064 0.046 -0.111 0.000 3.747 0.067 O5 #17 C6 #6 2.886 0.718 1.441 -0.723 -13.442 3.747 0.067 O5 #17 C7 #7 4.341 -0.042 0.011 -0.053 -20.004 3.776 0.066 O5 #17 C8 #8 3.436 -0.029 0.214 -0.243 -23.171 3.776 0.066 O5 #17 C9 #9 3.554 -0.058 0.130 -0.188 -2.403 3.747 0.067 H1 #18 C3 #3 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H1 #18 C4 #4 3.345 -0.020 0.070 -0.091 0.000 3.599 0.028 H1 #18 C6 #6 2.816 0.239 0.515 -0.276 0.000 3.599 0.028 H1 #18 O3 #15 3.052 -0.026 0.089 -0.116 0.000 3.280 0.036 H2 #19 C4 #4 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H2 #19 C5 #5 3.405 -0.024 0.057 -0.081 0.000 3.599 0.028 H2 #19 C7 #7 2.870 0.202 0.456 -0.254 0.000 3.633 0.027 H2 #19 O2 #14 2.910 0.015 0.183 -0.168 0.000 3.325 0.035 H2 #19 O3 #15 3.131 -0.033 0.065 -0.098 0.000 3.280 0.036 H2 #19 H1 #18 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H3 #20 C4 #4 2.853 0.195 0.448 -0.253 0.000 3.599 0.028 H3 #20 C5 #5 2.997 0.075 0.260 -0.185 0.000 3.599 0.028 H3 #20 C7 #7 3.546 -0.027 0.037 -0.064 0.000 3.633 0.027 H3 #20 O1 #13 2.953 0.001 0.154 -0.153 0.000 3.325 0.035 H3 #20 O2 #14 2.533 0.446 0.857 -0.412 0.000 3.325 0.035 H3 #20 H1 #18 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H4 #21 C1 #1 2.853 0.195 0.448 -0.254 0.000 3.599 0.028 H4 #21 C5 #5 2.965 0.096 0.294 -0.198 0.000 3.599 0.028 H4 #21 C6 #6 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #21 C7 #7 2.945 0.129 0.343 -0.215 0.000 3.633 0.027 H4 #21 C8 #8 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H4 #21 N1 #12 3.693 -0.028 0.019 -0.047 0.000 3.563 0.030 H4 #21 O1 #13 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #21 O3 #15 3.380 -0.035 0.025 -0.059 0.000 3.280 0.036 H4 #21 O4 #16 2.371 0.891 1.480 -0.590 0.000 3.280 0.036 H4 #21 H2 #19 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H4 #21 H3 #20 3.047 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #22 C1 #1 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #22 C2 #2 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H5 #22 C6 #6 2.961 0.098 0.298 -0.200 0.000 3.599 0.028 H5 #22 C7 #7 3.593 -0.027 0.032 -0.059 0.000 3.633 0.027 H5 #22 C8 #8 2.901 0.169 0.405 -0.236 0.000 3.633 0.027 H5 #22 C11 #11 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H5 #22 N1 #12 2.859 0.167 0.415 -0.248 0.000 3.563 0.030 H5 #22 O2 #14 2.918 0.012 0.177 -0.165 0.000 3.325 0.035 H5 #22 O4 #16 2.882 0.012 0.180 -0.168 0.000 3.280 0.036 H5 #22 H4 #21 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H6 #23 C2 #2 3.212 -0.002 0.115 -0.118 0.000 3.599 0.028 H6 #23 C3 #3 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H6 #23 C7 #7 3.007 0.085 0.273 -0.188 0.000 3.633 0.027 H6 #23 C11 #11 3.842 -0.025 0.013 -0.038 0.000 3.633 0.027 H6 #23 N1 #12 3.223 -0.010 0.104 -0.114 0.000 3.563 0.030 H6 #23 O1 #13 2.426 0.778 1.321 -0.543 0.000 3.325 0.035 H6 #23 H1 #18 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H6 #23 H5 #22 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H7 #24 C1 #1 2.743 0.352 0.679 -0.327 0.000 3.599 0.028 H7 #24 C4 #4 3.617 -0.028 0.026 -0.054 0.000 3.599 0.028 H7 #24 C8 #8 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027 H7 #24 C11 #11 2.626 0.675 1.122 -0.447 0.000 3.633 0.027 H7 #24 O3 #15 3.026 -0.023 0.100 -0.122 0.000 3.280 0.036 H7 #24 O5 #17 2.567 0.308 0.663 -0.355 0.000 3.280 0.036 H7 #24 H1 #18 2.948 -0.022 0.024 -0.045 0.000 2.970 0.022 H7 #24 H6 #23 2.393 0.113 0.289 -0.176 0.000 2.970 0.022 H8 #25 C11 #11 3.031 0.071 0.249 -0.178 0.000 3.633 0.027 H8 #25 N1 #12 2.989 0.066 0.253 -0.186 0.000 3.563 0.030 H8 #25 O4 #16 2.804 0.047 0.248 -0.201 0.000 3.280 0.036 H9 #26 C11 #11 3.203 0.006 0.131 -0.125 0.000 3.633 0.027 H9 #26 N1 #12 3.143 0.006 0.141 -0.135 0.000 3.563 0.030 H9 #26 O4 #16 2.699 0.126 0.383 -0.257 0.000 3.280 0.036 H10 #27 C8 #8 3.205 0.006 0.130 -0.124 0.000 3.633 0.027 H10 #27 N1 #12 3.137 0.008 0.144 -0.136 0.000 3.563 0.030 H10 #27 O5 #17 2.723 0.104 0.347 -0.243 0.000 3.280 0.036 H10 #27 H8 #25 2.332 0.175 0.382 -0.207 0.000 2.970 0.022 H10 #27 H9 #26 2.859 -0.020 0.035 -0.055 0.000 2.970 0.022 H11 #28 C8 #8 3.031 0.071 0.249 -0.178 0.000 3.633 0.027 H11 #28 N1 #12 3.003 0.059 0.239 -0.181 0.000 3.563 0.030 H11 #28 O5 #17 2.787 0.057 0.266 -0.209 0.000 3.280 0.036 H11 #28 H8 #25 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H11 #28 H9 #26 2.329 0.178 0.387 -0.209 0.000 2.970 0.022 H12 #29 C2 #2 3.122 -0.030 0.061 -0.091 0.000 3.276 0.033 H12 #29 C3 #3 2.333 0.966 1.559 -0.593 11.705 3.276 0.033 H12 #29 C5 #5 3.159 -0.031 0.052 -0.084 0.000 3.276 0.033 H12 #29 O2 #14 1.967 0.120 0.285 -0.165 -44.780 2.469 0.019 H12 #29 H3 #20 2.914 -0.020 0.012 -0.032 0.000 2.792 0.021 H12 #29 H5 #22 2.445 0.009 0.109 -0.100 0.000 2.792 0.021 H13 #30 C2 #2 2.631 0.183 0.457 -0.274 0.000 3.276 0.033 H13 #30 C4 #4 3.260 -0.033 0.035 -0.068 8.428 3.276 0.033 H13 #30 H2 #19 2.737 -0.021 0.027 -0.048 0.000 2.792 0.021 H13 #30 H3 #20 2.761 -0.021 0.024 -0.045 0.000 2.792 0.021 H13 #30 H4 #21 2.260 0.102 0.269 -0.167 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEVNUP : 5,5-DICHLORO-4-CHLOROIMINO-6-HYDROXY-5,6-DIHYDRO-1-METHYLPY 9909908411 MOL halgren O E = -29.9707 G = 4.75E-07 MMFF94S New Structure Name/Conformational Index: FEVNUP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 10 C1 #5 1 C2 #6 3 O1 #7 7 N2 #8 10 C3 #9 3 N3 #10 9 C4 #11 1 C5 #12 1 O2 #13 6 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 28 H5 #18 5 H6 #19 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NC=O C1 #5 CR C2 #6 CONN O1 #7 O=CN N2 #8 NC=O C3 #9 C=N N3 #10 N=C C4 #11 CR C5 #12 CR O2 #13 OR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HNCO H5 #18 HC H6 #19 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 0.002 CL2 #2 -0.290 CL3 #3 -0.290 N1 #4 -0.660 C1 #5 0.300 C2 #6 0.690 O1 #7 -0.570 N2 #8 -0.490 C3 #9 0.449 N3 #10 -0.452 C4 #11 0.641 C5 #12 0.580 O2 #13 -0.680 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.370 H5 #18 0.000 H6 #19 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 O1 #7 0.000 N2 #8 0.000 C3 #9 0.000 N3 #10 0.000 C4 #11 0.000 C5 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -29.97066 Bond Stretching 1.23657 Angle Bending 8.26405 Out-of-Plane Bending 0.17556 Stretch-Bend 0.65311 Bond Torsion Rotatable Bonds -0.95778 Ring Bonds 3.53976 Total Torsion 2.58198 Nonbonded vdW Repulsion 43.72629 vdW Attraction -25.04041 Net vdW 18.68588 Electrostatic -61.56782 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 ---------------------------------------------------------------------------------------- CL1 #1 N3 #10 12 9 0 1.736 1.739 -0.003 0.003 3.635 CL2 #2 C4 #11 12 1 0 1.793 1.773 0.020 0.082 2.974 CL3 #3 C4 #11 12 1 0 1.797 1.773 0.024 0.113 2.974 N1 #4 C1 #5 10 1 0 1.451 1.436 0.015 0.070 4.664 N1 #4 C2 #6 10 3 0 1.374 1.369 0.005 0.009 5.829 N1 #4 C5 #12 10 1 0 1.449 1.436 0.013 0.054 4.664 C1 #5 H1 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #5 H2 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H3 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 O1 #7 3 7 0 1.227 1.222 0.005 0.021 12.950 C2 #6 N2 #8 3 10 0 1.372 1.369 0.003 0.003 5.829 N2 #8 C3 #9 10 3 0 1.383 1.369 0.014 0.075 5.829 N2 #8 H4 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663 C3 #9 N3 #10 3 9 0 1.301 1.290 0.011 0.079 10.077 C3 #9 C4 #11 3 1 0 1.525 1.492 0.033 0.303 4.190 C4 #11 C5 #12 1 1 0 1.544 1.508 0.036 0.363 4.258 C5 #12 O2 #13 1 6 0 1.429 1.418 0.011 0.043 5.047 C5 #12 H5 #18 1 5 0 1.098 1.093 0.005 0.007 4.766 O2 #13 H6 #19 6 21 0 0.975 0.972 0.003 0.006 7.794 TOTAL BOND STRAIN ENERGY = 1.2366 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #4 C2 1 10 3 0 120.246 119.600 0.646 0.007 0.821 C1 N1 #4 C5 1 10 1 0 118.023 117.909 0.114 0.000 1.117 C2 N1 #4 C5 3 10 1 0 120.746 119.600 1.146 0.023 0.821 N1 C1 #5 H1 10 1 5 0 111.670 107.646 4.024 0.255 0.740 N1 C1 #5 H2 10 1 5 0 108.839 107.646 1.193 0.023 0.740 N1 C1 #5 H3 10 1 5 0 108.996 107.646 1.350 0.029 0.740 H1 C1 #5 H2 5 1 5 0 108.847 108.836 0.011 0.000 0.516 H1 C1 #5 H3 5 1 5 0 108.851 108.836 0.015 0.000 0.516 H2 C1 #5 H3 5 1 5 0 109.617 108.836 0.781 0.007 0.516 N1 C2 #6 O1 10 3 7 0 124.471 127.152 -2.681 0.146 0.907 N1 C2 #6 N2 10 3 10 0 115.880 114.923 0.957 0.032 1.612 O1 C2 #6 N2 7 3 10 0 119.636 127.152 -7.516 1.182 0.907 C2 N2 #8 C3 3 10 3 0 128.314 120.274 8.040 0.948 0.709 C2 N2 #8 H4 3 10 28 0 114.310 120.277 -5.967 0.467 0.575 C3 N2 #8 H4 3 10 28 0 117.256 120.277 -3.021 0.117 0.575 N2 C3 #9 N3 10 3 9 0 123.683 120.697 2.986 0.212 1.105 N2 C3 #9 C4 10 3 1 0 115.651 112.735 2.916 0.180 0.984 N3 C3 #9 C4 9 3 1 0 120.597 119.788 0.809 0.014 0.978 CL1 N3 #10 C3 12 9 3 0 112.944 103.303 9.641 2.609 1.373 CL2 C4 #11 CL3 12 1 12 0 108.808 110.422 -1.614 0.063 1.096 CL2 C4 #11 C3 12 1 3 0 111.255 106.064 5.191 0.647 1.136 CL2 C4 #11 C5 12 1 1 0 109.814 108.679 1.135 0.030 1.056 CL3 C4 #11 C3 12 1 3 0 107.073 106.064 1.009 0.025 1.136 CL3 C4 #11 C5 12 1 1 0 110.824 108.679 2.145 0.105 1.056 C3 C4 #11 C5 3 1 1 0 109.041 107.517 1.524 0.039 0.777 N1 C5 #12 C4 10 1 1 0 113.446 109.960 3.486 0.273 1.050 N1 C5 #12 O2 10 1 6 0 105.915 108.568 -2.653 0.225 1.432 N1 C5 #12 H5 10 1 5 0 108.064 107.646 0.418 0.003 0.740 C4 C5 #12 O2 1 1 6 0 113.056 108.133 4.923 0.509 0.992 C4 C5 #12 H5 1 1 5 0 109.302 110.549 -1.247 0.022 0.636 O2 C5 #12 H5 6 1 5 0 106.721 108.577 -1.856 0.060 0.781 C5 O2 #13 H6 1 6 21 0 107.286 106.503 0.783 0.011 0.793 TOTAL ANGLE STRAIN ENERGY = 8.2641 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #4 C2 1 10 3 0 120.246 0.646 0.015 0.000 -0.021 C2 N1 #4 C1 3 10 1 0 120.246 0.646 0.005 0.003 0.340 C1 N1 #4 C5 1 10 1 0 118.023 0.114 0.015 0.000 0.063 C5 N1 #4 C1 1 10 1 0 118.023 0.114 0.013 0.000 0.063 C2 N1 #4 C5 3 10 1 0 120.746 1.146 0.005 0.005 0.340 C5 N1 #4 C2 1 10 3 0 120.746 1.146 0.013 -0.001 -0.021 N1 C1 #5 H1 10 1 5 0 111.670 4.024 0.015 0.039 0.261 H1 C1 #5 N1 5 1 10 0 111.670 4.024 0.000 0.000 0.043 N1 C1 #5 H2 10 1 5 0 108.839 1.193 0.015 0.011 0.261 H2 C1 #5 N1 5 1 10 0 108.839 1.193 0.001 0.000 0.043 N1 C1 #5 H3 10 1 5 0 108.996 1.350 0.015 0.013 0.261 H3 C1 #5 N1 5 1 10 0 108.996 1.350 0.001 0.000 0.043 H1 C1 #5 H2 5 1 5 0 108.847 0.011 0.000 0.000 0.115 H2 C1 #5 H1 5 1 5 0 108.847 0.011 0.001 0.000 0.115 H1 C1 #5 H3 5 1 5 0 108.851 0.015 0.000 0.000 0.115 H3 C1 #5 H1 5 1 5 0 108.851 0.015 0.001 0.000 0.115 H2 C1 #5 H3 5 1 5 0 109.617 0.781 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 109.617 0.781 0.001 0.000 0.115 N1 C2 #6 O1 10 3 7 0 124.471 -2.681 0.005 -0.011 0.353 O1 C2 #6 N1 7 3 10 0 124.471 -2.681 0.005 -0.025 0.771 N1 C2 #6 N2 10 3 10 0 115.880 0.957 0.005 0.012 1.050 N2 C2 #6 N1 10 3 10 0 115.880 0.957 0.003 0.007 1.050 O1 C2 #6 N2 7 3 10 0 119.636 -7.516 0.005 -0.069 0.771 N2 C2 #6 O1 10 3 7 0 119.636 -7.516 0.003 -0.018 0.353 C2 N2 #8 C3 3 10 3 0 128.314 8.040 0.003 -0.012 -0.219 C3 N2 #8 C2 3 10 3 0 128.314 8.040 0.014 -0.060 -0.219 C2 N2 #8 H4 3 10 28 0 114.310 -5.967 0.003 -0.006 0.137 H4 N2 #8 C2 28 10 3 0 114.310 -5.967 -0.004 0.004 0.066 C3 N2 #8 H4 3 10 28 0 117.256 -3.021 0.014 -0.014 0.137 H4 N2 #8 C3 28 10 3 0 117.256 -3.021 -0.004 0.002 0.066 N2 C3 #9 N3 10 3 9 0 123.683 2.986 0.014 0.031 0.300 N3 C3 #9 N2 9 3 10 0 123.683 2.986 0.011 0.024 0.300 N2 C3 #9 C4 10 3 1 0 115.651 2.916 0.014 0.073 0.732 C4 C3 #9 N2 1 3 10 0 115.651 2.916 0.033 0.054 0.223 N3 C3 #9 C4 9 3 1 0 120.597 0.809 0.011 0.006 0.300 C4 C3 #9 N3 1 3 9 0 120.597 0.809 0.033 0.020 0.300 CL1 N3 #10 C3 12 9 3 0 112.944 9.641 -0.003 -0.039 0.500 C3 N3 #10 CL1 3 9 12 0 112.944 9.641 0.011 0.076 0.300 CL2 C4 #11 CL3 12 1 12 0 108.808 -1.614 0.020 -0.041 0.508 CL3 C4 #11 CL2 12 1 12 0 108.808 -1.614 0.024 -0.048 0.508 CL2 C4 #11 C3 12 1 3 0 111.255 5.191 0.020 0.130 0.500 C3 C4 #11 CL2 3 1 12 0 111.255 5.191 0.033 0.128 0.300 CL2 C4 #11 C5 12 1 1 0 109.814 1.135 0.020 0.022 0.386 C5 C4 #11 CL2 1 1 12 0 109.814 1.135 0.036 0.018 0.176 CL3 C4 #11 C3 12 1 3 0 107.073 1.009 0.024 0.030 0.500 C3 C4 #11 CL3 3 1 12 0 107.073 1.009 0.033 0.025 0.300 CL3 C4 #11 C5 12 1 1 0 110.824 2.145 0.024 0.049 0.386 C5 C4 #11 CL3 1 1 12 0 110.824 2.145 0.036 0.034 0.176 C3 C4 #11 C5 3 1 1 0 109.041 1.524 0.033 0.012 0.092 C5 C4 #11 C3 1 1 3 0 109.041 1.524 0.036 0.029 0.211 N1 C5 #12 C4 10 1 1 0 113.446 3.486 0.013 0.038 0.338 C4 C5 #12 N1 1 1 10 0 113.446 3.486 0.036 0.058 0.187 N1 C5 #12 O2 10 1 6 0 105.915 -2.653 0.013 -0.026 0.300 O2 C5 #12 N1 6 1 10 0 105.915 -2.653 0.011 -0.022 0.300 N1 C5 #12 H5 10 1 5 0 108.064 0.418 0.013 0.004 0.261 H5 C5 #12 N1 5 1 10 0 108.064 0.418 0.005 0.000 0.043 C4 C5 #12 O2 1 1 6 0 113.056 4.923 0.036 0.076 0.173 O2 C5 #12 C4 6 1 1 0 113.056 4.923 0.011 0.056 0.417 C4 C5 #12 H5 1 1 5 0 109.302 -1.247 0.036 -0.025 0.227 H5 C5 #12 C4 5 1 1 0 109.302 -1.247 0.005 -0.001 0.070 O2 C5 #12 H5 6 1 5 0 106.721 -1.856 0.011 -0.022 0.436 H5 C5 #12 O2 5 1 6 0 106.721 -1.856 0.005 0.000 0.013 C5 O2 #13 H6 1 6 21 0 107.286 0.783 0.011 0.006 0.256 H6 O2 #13 C5 21 6 1 0 107.286 0.783 0.003 0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6531 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C5 #12 1 10 3 1 9.935 0.032 0.015 C1 N1 C5 C2 #6 1 10 1 3 -9.720 0.031 0.015 C2 N1 C5 C1 #5 3 10 1 1 9.987 0.033 0.015 N1 C2 O1 N2 #8 10 3 7 10 -1.185 0.003 0.113 N1 C2 N2 O1 #7 10 3 10 7 1.086 0.003 0.113 O1 C2 N2 N1 #4 7 3 10 10 -1.124 0.003 0.113 C2 N2 C3 H4 #17 3 10 3 28 3.762 0.005 0.015 C2 N2 H4 C3 #9 3 10 28 3 -3.238 0.003 0.015 C3 N2 H4 C2 #6 3 10 28 3 3.320 0.004 0.015 N2 C3 N3 C4 #11 10 3 9 1 -2.702 0.021 0.130 N2 C3 C4 N3 #10 10 3 1 9 2.494 0.018 0.130 N3 C3 C4 N2 #8 9 3 1 10 -2.612 0.019 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1756 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 N3 #10 C3 #9 N2 12 9 3 10 0 -2.027 0.020 0.000 16.000 0.000 CL1 N3 #10 C3 #9 C4 12 9 3 1 0 -178.887 0.006 0.000 16.000 0.000 CL2 C4 #11 C3 #9 N2 12 1 3 10 0 150.532 0.243 0.000 0.400 0.300 CL2 C4 #11 C3 #9 N3 12 1 3 9 0 -32.366 0.246 0.000 0.400 0.300 CL2 C4 #11 C5 #12 N1 12 1 1 10 0 -168.772 0.025 0.000 0.000 0.300 CL2 C4 #11 C5 #12 O2 12 1 1 6 0 -48.146 0.028 0.000 0.000 0.300 CL2 C4 #11 C5 #12 H5 12 1 1 5 0 70.564 -0.054 0.678 -0.602 0.398 CL3 C4 #11 C3 #9 N2 12 1 3 10 0 -90.695 0.555 0.000 0.400 0.300 CL3 C4 #11 C3 #9 N3 12 1 3 9 0 86.407 0.520 0.000 0.400 0.300 CL3 C4 #11 C5 #12 N1 12 1 1 10 0 70.985 0.024 0.000 0.000 0.300 CL3 C4 #11 C5 #12 O2 12 1 1 6 0 -168.390 0.027 0.000 0.000 0.300 CL3 C4 #11 C5 #12 H5 12 1 1 5 0 -49.679 0.237 0.678 -0.602 0.398 N1 C2 #6 N2 #8 C3 10 3 10 3 0 -10.094 0.184 0.000 6.000 0.000 N1 C2 #6 N2 #8 H4 10 3 10 28 0 174.035 0.070 0.000 3.706 1.254 N1 C5 #12 C4 #11 C3 10 1 1 3 0 -46.632 0.035 0.000 0.000 0.300 N1 C5 #12 O2 #13 H6 10 1 6 21 0 -178.405 0.000 0.000 0.000 0.200 C1 N1 #4 C2 #6 O1 1 10 3 7 0 2.663 -0.477 -0.491 6.218 0.000 C1 N1 #4 C2 #6 N2 1 10 3 10 0 -178.654 0.003 0.000 6.000 0.000 C1 N1 #4 C5 #12 C4 1 10 1 1 0 -151.993 0.134 0.000 0.000 0.300 C1 N1 #4 C5 #12 O2 1 10 1 6 0 83.427 0.099 0.000 0.000 0.300 C1 N1 #4 C5 #12 H5 1 10 1 5 0 -30.632 0.341 0.000 0.000 0.706 C2 N1 #4 C1 #5 H1 3 10 1 5 0 -13.872 -2.270 -2.334 1.517 -0.065 C2 N1 #4 C1 #5 H2 3 10 1 5 0 106.318 0.501 -2.334 1.517 -0.065 C2 N1 #4 C1 #5 H3 3 10 1 5 0 -134.170 0.370 -2.334 1.517 -0.065 C2 N1 #4 C5 #12 C4 3 10 1 1 0 39.337 -0.335 -0.884 0.578 0.818 C2 N1 #4 C5 #12 O2 3 10 1 6 0 -85.243 0.377 0.000 0.000 1.000 C2 N1 #4 C5 #12 H5 3 10 1 5 0 160.697 0.085 -2.334 1.517 -0.065 C2 N2 #8 C3 #9 N3 3 10 3 9 0 -178.642 0.003 0.000 6.000 0.000 C2 N2 #8 C3 #9 C4 3 10 3 1 0 -1.640 0.005 0.000 6.000 0.000 O1 C2 #6 N1 #4 C5 7 3 10 1 0 171.083 0.146 -0.491 6.218 0.000 O1 C2 #6 N2 #8 C3 7 3 10 3 0 168.657 -0.028 0.733 -0.543 -0.163 O1 C2 #6 N2 #8 H4 7 3 10 28 0 -7.214 0.911 1.168 4.857 -0.341 N2 C2 #6 N1 #4 C5 10 3 10 1 0 -10.234 0.189 0.000 6.000 0.000 N2 C3 #9 C4 #11 C5 10 3 1 1 0 29.266 0.095 -0.763 1.244 0.986 C3 C4 #11 C5 #12 O2 3 1 1 6 0 73.994 -0.460 -0.679 -0.029 0.000 C3 C4 #11 C5 #12 H5 3 1 1 5 0 -167.296 0.000 -0.256 0.058 0.000 N3 C3 #9 N2 #8 H4 9 3 10 28 0 -2.875 0.015 0.000 6.000 0.000 N3 C3 #9 C4 #11 C5 9 3 1 1 0 -153.632 0.201 0.000 0.400 0.300 C4 C3 #9 N2 #8 H4 1 3 10 28 0 174.127 0.093 -0.259 5.934 1.326 C4 C5 #12 O2 #13 H6 1 1 6 21 0 56.773 0.191 0.000 0.270 0.237 C5 N1 #4 C1 #5 H1 1 10 1 5 0 177.399 0.003 0.000 0.000 0.706 C5 N1 #4 C1 #5 H2 1 10 1 5 0 -62.412 0.003 0.000 0.000 0.706 C5 N1 #4 C1 #5 H3 1 10 1 5 0 57.101 0.004 0.000 0.000 0.706 H5 C5 #12 O2 #13 H6 5 1 6 21 0 -63.423 0.213 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 2.5820 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.840 18.686 43.726 -25.040 -61.568 -0.958 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 4.679 -0.180 0.047 -0.228 -0.041 4.089 0.276 CL3 #3 CL1 #1 4.807 -0.158 0.033 -0.191 -0.040 4.089 0.276 N1 #4 CL2 #2 4.056 -0.138 0.115 -0.253 11.613 3.995 0.139 N1 #4 CL3 #3 3.278 0.518 1.527 -1.009 14.330 3.995 0.139 C1 #5 CL3 #3 4.293 -0.118 0.057 -0.176 -6.654 4.017 0.136 C2 #6 CL1 #1 4.125 -0.134 0.104 -0.237 0.110 4.038 0.136 C2 #6 CL2 #2 4.562 -0.095 0.028 -0.122 -14.407 4.038 0.136 C2 #6 CL3 #3 3.674 -0.061 0.444 -0.505 -17.841 4.038 0.136 O1 #7 C1 #5 2.810 1.039 1.897 -0.858 -14.898 3.747 0.067 N2 #8 CL1 #1 2.781 5.245 8.138 -2.894 -0.086 3.995 0.139 N2 #8 CL2 #2 3.958 -0.139 0.157 -0.297 8.831 3.995 0.139 N2 #8 CL3 #3 3.403 0.204 0.996 -0.792 10.249 3.995 0.139 N2 #8 C1 #5 3.673 -0.056 0.156 -0.211 -9.836 3.914 0.070 C3 #9 N1 #4 2.840 1.765 2.919 -1.154 -25.547 3.938 0.070 C3 #9 C1 #5 4.289 -0.056 0.024 -0.080 10.312 3.961 0.068 C3 #9 O1 #7 3.553 -0.054 0.142 -0.195 -17.692 3.776 0.066 N3 #10 CL2 #2 2.989 1.916 3.593 -1.677 10.744 3.952 0.137 N3 #10 CL3 #3 3.366 0.202 0.982 -0.780 9.558 3.952 0.137 N3 #10 N1 #4 4.138 -0.061 0.027 -0.088 23.659 3.841 0.072 N3 #10 C2 #6 3.659 -0.056 0.150 -0.207 -20.944 3.892 0.069 C4 #11 CL1 #1 4.007 -0.136 0.140 -0.276 0.079 4.017 0.136 C4 #11 C1 #5 3.792 -0.064 0.109 -0.173 12.469 3.938 0.068 C4 #11 C2 #6 2.909 1.381 2.381 -0.999 37.232 3.961 0.068 C4 #11 O1 #7 4.120 -0.052 0.019 -0.071 -29.097 3.747 0.067 C5 #12 O1 #7 3.599 -0.062 0.111 -0.173 -22.571 3.747 0.067 C5 #12 N2 #8 2.722 2.649 4.106 -1.457 -25.537 3.914 0.070 C5 #12 N3 #10 3.681 -0.062 0.129 -0.191 -17.504 3.867 0.069 O2 #13 CL2 #2 2.994 1.315 2.697 -1.382 16.134 3.866 0.132 O2 #13 CL3 #3 4.049 -0.122 0.073 -0.195 11.983 3.866 0.132 O2 #13 C1 #5 3.080 0.275 0.781 -0.506 -16.237 3.771 0.068 O2 #13 C2 #6 3.079 0.317 0.842 -0.526 -37.348 3.799 0.067 O2 #13 O1 #7 4.112 -0.045 0.010 -0.055 30.923 3.526 0.076 O2 #13 N2 #8 3.261 0.041 0.389 -0.349 33.421 3.742 0.071 O2 #13 C3 #9 3.086 0.303 0.820 -0.518 -24.246 3.799 0.067 O2 #13 N3 #10 4.081 -0.055 0.019 -0.074 24.705 3.682 0.073 H1 #14 C2 #6 2.566 0.882 1.401 -0.519 0.000 3.633 0.027 H1 #14 O1 #7 2.418 0.703 1.223 -0.520 0.000 3.280 0.036 H1 #14 C5 #12 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028 H2 #15 C2 #6 3.066 0.053 0.218 -0.166 0.000 3.633 0.027 H2 #15 O1 #7 3.415 -0.034 0.021 -0.056 0.000 3.280 0.036 H2 #15 C5 #12 2.767 0.312 0.620 -0.309 0.000 3.599 0.028 H2 #15 O2 #13 2.844 0.045 0.240 -0.195 0.000 3.325 0.035 H3 #16 CL3 #3 4.078 -0.041 0.016 -0.057 0.000 3.713 0.053 H3 #16 C2 #6 3.230 0.000 0.118 -0.118 0.000 3.633 0.027 H3 #16 C5 #12 2.730 0.375 0.711 -0.336 0.000 3.599 0.028 H3 #16 O2 #13 3.563 -0.030 0.014 -0.045 0.000 3.325 0.035 H4 #17 CL1 #1 2.298 0.039 0.216 -0.177 0.105 2.681 0.032 H4 #17 O1 #7 2.402 -0.019 0.024 -0.042 -21.420 2.443 0.019 H4 #17 N3 #10 2.574 -0.018 0.017 -0.034 -15.874 2.561 0.018 H4 #17 C4 #11 3.381 -0.032 0.022 -0.054 17.214 3.276 0.033 H5 #18 CL2 #2 3.013 0.242 0.650 -0.408 0.000 3.713 0.053 H5 #18 CL3 #3 2.849 0.598 1.182 -0.584 0.000 3.713 0.053 H5 #18 C1 #5 2.556 0.846 1.358 -0.512 0.000 3.599 0.028 H5 #18 C2 #6 3.319 -0.014 0.085 -0.099 0.000 3.633 0.027 H5 #18 N2 #8 3.740 -0.027 0.016 -0.043 0.000 3.563 0.030 H5 #18 C3 #9 3.441 -0.024 0.055 -0.078 0.000 3.633 0.027 H5 #18 H2 #15 2.801 -0.018 0.045 -0.063 0.000 2.970 0.022 H5 #18 H3 #16 2.372 0.132 0.318 -0.186 0.000 2.970 0.022 H6 #19 CL2 #2 2.491 -0.023 0.082 -0.105 -15.161 2.681 0.032 H6 #19 C3 #9 3.412 -0.031 0.021 -0.053 17.230 3.299 0.033 H6 #19 C4 #11 2.614 0.205 0.492 -0.286 23.971 3.276 0.033 H6 #19 H5 #18 2.288 0.080 0.234 -0.154 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEYLUQ : 1,4-DINITROFURAZANO(3,4-B)PIPERAZINE (POLYMORPH I) 9909908411 MOL halgren O E = -71.6717 G = 8.28E-07 MMFF94S New Structure Name/Conformational Index: FEYLUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 N1 #6 65 N2 #7 65 N3 #8 40 N4 #9 40 N5 #10 45 N6 #11 45 C1 #12 1 C2 #13 1 C3 #14 64 C4 #15 64 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 O2N N1 #6 N5A N2 #7 N5A N3 #8 NC=N N4 #9 NC=N N5 #10 NO2 N6 #11 NO2 C1 #12 CR C2 #13 CR C3 #14 C5B C4 #15 C5B H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 N1 #6 -0.410 N2 #7 -0.410 N3 #8 -0.456 N4 #9 -0.456 N5 #10 1.044 N6 #11 1.044 C1 #12 0.369 C2 #13 0.369 C3 #14 0.372 C4 #15 0.372 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 N6 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -71.67171 Bond Stretching 0.86780 Angle Bending 11.28726 Out-of-Plane Bending 0.76465 Stretch-Bend 0.55358 Bond Torsion Rotatable Bonds 5.13218 Ring Bonds -0.24904 Total Torsion 4.88314 Nonbonded vdW Repulsion 51.12999 vdW Attraction -24.91433 Net vdW 26.21565 Electrostatic -116.24379 RMS gradient = 3.22E-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 #6 59 65 0 1.385 1.388 -0.003 0.004 4.756 O1 #1 N2 #7 59 65 0 1.385 1.388 -0.003 0.004 4.756 O2 #2 N5 #10 32 45 0 1.235 1.233 0.002 0.004 9.420 O3 #3 N5 #10 32 45 0 1.232 1.233 -0.001 0.001 9.420 O4 #4 N6 #11 32 45 0 1.235 1.233 0.002 0.004 9.420 O5 #5 N6 #11 32 45 0 1.232 1.233 -0.001 0.001 9.420 N1 #6 C3 #14 65 64 0 1.333 1.335 -0.002 0.003 8.258 N2 #7 C4 #15 65 64 0 1.333 1.335 -0.002 0.003 8.258 N3 #8 N5 #10 40 45 0 1.366 1.356 0.010 0.029 4.305 N3 #8 C1 #12 40 1 0 1.460 1.446 0.014 0.071 4.922 N3 #8 C3 #14 40 64 0 1.365 1.351 0.014 0.095 6.644 N4 #9 N6 #11 40 45 0 1.366 1.356 0.010 0.029 4.305 N4 #9 C2 #13 40 1 0 1.460 1.446 0.014 0.071 4.922 N4 #9 C4 #15 40 64 0 1.365 1.351 0.014 0.095 6.644 C1 #12 C2 #13 1 1 0 1.542 1.508 0.034 0.331 4.258 C1 #12 H1 #16 1 5 0 1.097 1.093 0.004 0.007 4.766 C1 #12 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766 C2 #13 H3 #18 1 5 0 1.098 1.093 0.005 0.007 4.766 C2 #13 H4 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #14 C4 #15 64 64 0 1.436 1.418 0.018 0.093 4.313 TOTAL BOND STRAIN ENERGY = 0.8678 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 111.341 107.683 3.658 0.501 1.754 O1 N1 #6 C3 59 65 64 0 105.701 103.452 2.249 0.195 1.788 O1 N2 #7 C4 59 65 64 0 105.703 103.452 2.251 0.196 1.788 N5 N3 #8 C1 45 40 1 0 118.368 112.226 6.142 0.968 1.223 N5 N3 #8 C3 45 40 64 0 121.047 111.332 9.715 2.474 1.283 C1 N3 #8 C3 1 40 64 0 119.124 115.483 3.641 0.301 1.064 N6 N4 #9 C2 45 40 1 0 118.374 112.226 6.148 0.970 1.223 N6 N4 #9 C4 45 40 64 0 121.045 111.332 9.713 2.473 1.283 C2 N4 #9 C4 1 40 64 0 119.121 115.483 3.638 0.301 1.064 O2 N5 #10 O3 32 45 32 0 125.808 128.036 -2.228 0.162 1.467 O2 N5 #10 N3 32 45 40 0 115.744 116.432 -0.688 0.016 1.497 O3 N5 #10 N3 32 45 40 0 118.354 116.432 1.922 0.120 1.497 O4 N6 #11 O5 32 45 32 0 125.816 128.036 -2.220 0.161 1.467 O4 N6 #11 N4 32 45 40 0 115.741 116.432 -0.691 0.016 1.497 O5 N6 #11 N4 32 45 40 0 118.349 116.432 1.917 0.119 1.497 N3 C1 #12 C2 40 1 1 0 111.041 108.678 2.363 0.136 1.130 N3 C1 #12 H1 40 1 5 0 111.888 109.870 2.018 0.063 0.719 N3 C1 #12 H2 40 1 5 0 109.193 109.870 -0.677 0.007 0.719 C2 C1 #12 H1 1 1 5 0 107.497 110.549 -3.052 0.133 0.636 C2 C1 #12 H2 1 1 5 0 109.408 110.549 -1.141 0.018 0.636 H1 C1 #12 H2 5 1 5 0 107.727 108.836 -1.109 0.014 0.516 N4 C2 #13 C1 40 1 1 0 111.048 108.678 2.370 0.137 1.130 N4 C2 #13 H3 40 1 5 0 111.879 109.870 2.009 0.063 0.719 N4 C2 #13 H4 40 1 5 0 109.189 109.870 -0.681 0.007 0.719 C1 C2 #13 H3 1 1 5 0 107.497 110.549 -3.052 0.133 0.636 C1 C2 #13 H4 1 1 5 0 109.412 110.549 -1.137 0.018 0.636 H3 C2 #13 H4 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 N1 C3 #14 N3 65 64 40 0 130.766 129.125 1.641 0.056 0.958 N1 C3 #14 C4 65 64 64 0 108.623 113.570 -4.947 0.508 0.916 N3 C3 #14 C4 40 64 64 0 120.594 123.853 -3.259 0.221 0.928 N2 C4 #15 N4 65 64 40 0 130.769 129.125 1.644 0.056 0.958 N2 C4 #15 C3 65 64 64 0 108.623 113.570 -4.947 0.508 0.916 N4 C4 #15 C3 40 64 64 0 120.591 123.853 -3.262 0.221 0.928 TOTAL ANGLE STRAIN ENERGY = 11.2873 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 111.341 3.658 -0.003 -0.009 0.300 N2 O1 #1 N1 65 59 65 0 111.341 3.658 -0.003 -0.009 0.300 O1 N1 #6 C3 59 65 64 0 105.701 2.249 -0.003 -0.022 1.177 C3 N1 #6 O1 64 65 59 0 105.701 2.249 -0.002 -0.007 0.594 O1 N2 #7 C4 59 65 64 0 105.703 2.251 -0.003 -0.022 1.177 C4 N2 #7 O1 64 65 59 0 105.703 2.251 -0.002 -0.007 0.594 N5 N3 #8 C1 45 40 1 0 118.368 6.142 0.010 0.045 0.300 C1 N3 #8 N5 1 40 45 0 118.368 6.142 0.014 0.066 0.300 N5 N3 #8 C3 45 40 64 0 121.047 9.715 0.010 0.071 0.300 C3 N3 #8 N5 64 40 45 0 121.047 9.715 0.014 0.104 0.300 C1 N3 #8 C3 1 40 64 0 119.124 3.641 0.014 0.039 0.300 C3 N3 #8 C1 64 40 1 0 119.124 3.641 0.014 0.039 0.300 N6 N4 #9 C2 45 40 1 0 118.374 6.148 0.010 0.045 0.300 C2 N4 #9 N6 1 40 45 0 118.374 6.148 0.014 0.067 0.300 N6 N4 #9 C4 45 40 64 0 121.045 9.713 0.010 0.071 0.300 C4 N4 #9 N6 64 40 45 0 121.045 9.713 0.014 0.105 0.300 C2 N4 #9 C4 1 40 64 0 119.121 3.638 0.014 0.039 0.300 C4 N4 #9 C2 64 40 1 0 119.121 3.638 0.014 0.039 0.300 O2 N5 #10 O3 32 45 32 0 125.808 -2.228 0.002 -0.004 0.300 O3 N5 #10 O2 32 45 32 0 125.808 -2.228 -0.001 0.002 0.300 O2 N5 #10 N3 32 45 40 0 115.744 -0.688 0.002 -0.001 0.300 N3 N5 #10 O2 40 45 32 0 115.744 -0.688 0.010 -0.005 0.300 O3 N5 #10 N3 32 45 40 0 118.354 1.922 -0.001 -0.002 0.300 N3 N5 #10 O3 40 45 32 0 118.354 1.922 0.010 0.014 0.300 O4 N6 #11 O5 32 45 32 0 125.816 -2.220 0.002 -0.004 0.300 O5 N6 #11 O4 32 45 32 0 125.816 -2.220 -0.001 0.002 0.300 O4 N6 #11 N4 32 45 40 0 115.741 -0.691 0.002 -0.001 0.300 N4 N6 #11 O4 40 45 32 0 115.741 -0.691 0.010 -0.005 0.300 O5 N6 #11 N4 32 45 40 0 118.349 1.917 -0.001 -0.002 0.300 N4 N6 #11 O5 40 45 32 0 118.349 1.917 0.010 0.014 0.300 N3 C1 #12 C2 40 1 1 0 111.041 2.363 0.014 0.026 0.300 C2 C1 #12 N3 1 1 40 0 111.041 2.363 0.034 0.061 0.300 N3 C1 #12 H1 40 1 5 0 111.888 2.018 0.014 0.024 0.335 H1 C1 #12 N3 5 1 40 0 111.888 2.018 0.004 0.001 0.023 N3 C1 #12 H2 40 1 5 0 109.193 -0.677 0.014 -0.008 0.335 H2 C1 #12 N3 5 1 40 0 109.193 -0.677 0.005 0.000 0.023 C2 C1 #12 H1 1 1 5 0 107.497 -3.052 0.034 -0.059 0.227 H1 C1 #12 C2 5 1 1 0 107.497 -3.052 0.004 -0.002 0.070 C2 C1 #12 H2 1 1 5 0 109.408 -1.141 0.034 -0.022 0.227 H2 C1 #12 C2 5 1 1 0 109.408 -1.141 0.005 -0.001 0.070 H1 C1 #12 H2 5 1 5 0 107.727 -1.109 0.004 -0.001 0.115 H2 C1 #12 H1 5 1 5 0 107.727 -1.109 0.005 -0.002 0.115 N4 C2 #13 C1 40 1 1 0 111.048 2.370 0.014 0.026 0.300 C1 C2 #13 N4 1 1 40 0 111.048 2.370 0.034 0.061 0.300 N4 C2 #13 H3 40 1 5 0 111.879 2.009 0.014 0.024 0.335 H3 C2 #13 N4 5 1 40 0 111.879 2.009 0.005 0.001 0.023 N4 C2 #13 H4 40 1 5 0 109.189 -0.681 0.014 -0.008 0.335 H4 C2 #13 N4 5 1 40 0 109.189 -0.681 0.005 0.000 0.023 C1 C2 #13 H3 1 1 5 0 107.497 -3.052 0.034 -0.059 0.227 H3 C2 #13 C1 5 1 1 0 107.497 -3.052 0.005 -0.002 0.070 C1 C2 #13 H4 1 1 5 0 109.412 -1.137 0.034 -0.022 0.227 H4 C2 #13 C1 5 1 1 0 109.412 -1.137 0.005 -0.001 0.070 H3 C2 #13 H4 5 1 5 0 107.729 -1.107 0.005 -0.001 0.115 H4 C2 #13 H3 5 1 5 0 107.729 -1.107 0.005 -0.002 0.115 N1 C3 #14 N3 65 64 40 0 130.766 1.641 -0.002 -0.003 0.300 N3 C3 #14 N1 40 64 65 0 130.766 1.641 0.014 0.018 0.300 N1 C3 #14 C4 65 64 64 0 108.623 -4.947 -0.002 0.010 0.403 C4 C3 #14 N1 64 64 65 0 108.623 -4.947 0.018 -0.017 0.079 N3 C3 #14 C4 40 64 64 0 120.594 -3.259 0.014 -0.035 0.300 C4 C3 #14 N3 64 64 40 0 120.594 -3.259 0.018 -0.043 0.300 N2 C4 #15 N4 65 64 40 0 130.769 1.644 -0.002 -0.003 0.300 N4 C4 #15 N2 40 64 65 0 130.769 1.644 0.014 0.018 0.300 N2 C4 #15 C3 65 64 64 0 108.623 -4.947 -0.002 0.011 0.403 C3 C4 #15 N2 64 64 65 0 108.623 -4.947 0.018 -0.017 0.079 N4 C4 #15 C3 40 64 64 0 120.591 -3.262 0.014 -0.035 0.300 C3 C4 #15 N4 64 64 40 0 120.591 -3.262 0.018 -0.043 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5536 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N5 N3 C1 C3 #14 45 40 1 64 11.892 0.093 0.030 N5 N3 C3 C1 #12 45 40 64 1 -12.219 0.098 0.030 C1 N3 C3 N5 #10 1 40 64 45 11.980 0.094 0.030 N6 N4 C2 C4 #15 45 40 1 64 11.887 0.093 0.030 N6 N4 C4 C2 #13 45 40 64 1 -12.213 0.098 0.030 C2 N4 C4 N6 #11 1 40 64 45 11.974 0.094 0.030 O2 N5 O3 N3 #8 32 45 32 40 3.250 0.035 0.150 O2 N5 N3 O3 #3 32 45 40 32 -2.926 0.028 0.150 O3 N5 N3 O2 #2 32 45 40 32 2.995 0.029 0.150 O4 N6 O5 N4 #9 32 45 32 40 3.248 0.035 0.150 O4 N6 N4 O5 #5 32 45 40 32 -2.924 0.028 0.150 O5 N6 N4 O4 #4 32 45 40 32 2.993 0.029 0.150 N1 C3 N3 C4 #15 65 64 40 64 1.458 0.002 0.040 N1 C3 C4 N3 #8 65 64 64 40 -1.165 0.001 0.040 N3 C3 C4 N1 #6 40 64 64 65 1.283 0.001 0.040 N2 C4 N4 C3 #14 65 64 40 64 1.472 0.002 0.040 N2 C4 C3 N4 #9 65 64 64 40 -1.177 0.001 0.040 N4 C4 C3 N2 #7 40 64 64 65 1.295 0.001 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7646 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #6 C3 #14 N3 59 65 64 40 0 179.263 0.001 0.000 7.000 0.000 O1 N1 #6 C3 #14 C4 59 65 64 64 0 0.801 0.001 0.000 7.000 0.000 O1 N2 #7 C4 #15 N4 59 65 64 40 0 179.254 0.001 0.000 7.000 0.000 O1 N2 #7 C4 #15 C3 59 65 64 64 0 0.808 0.001 0.000 7.000 0.000 O2 N5 #10 N3 #8 C1 32 45 40 1 0 15.570 0.259 0.000 3.600 0.000 O2 N5 #10 N3 #8 C3 32 45 40 64 0 -150.512 0.872 0.000 3.600 0.000 O3 N5 #10 N3 #8 C1 32 45 40 1 0 -161.104 0.378 0.000 3.600 0.000 O3 N5 #10 N3 #8 C3 32 45 40 64 0 32.814 1.057 0.000 3.600 0.000 O4 N6 #11 N4 #9 C2 32 45 40 1 0 15.572 0.259 0.000 3.600 0.000 O4 N6 #11 N4 #9 C4 32 45 40 64 0 -150.517 0.872 0.000 3.600 0.000 O5 N6 #11 N4 #9 C2 32 45 40 1 0 -161.105 0.378 0.000 3.600 0.000 O5 N6 #11 N4 #9 C4 32 45 40 64 0 32.806 1.057 0.000 3.600 0.000 N1 O1 #1 N2 #7 C4 65 59 65 64 0 -0.330 0.000 0.000 7.000 0.000 N1 C3 #14 N3 #8 N5 65 64 40 45 0 0.399 0.000 0.000 3.600 0.000 N1 C3 #14 N3 #8 C1 65 64 40 1 0 -165.580 0.223 0.000 3.600 0.000 N1 C3 #14 C4 #15 N2 65 64 64 65 0 -1.049 0.002 0.000 7.000 0.000 N1 C3 #14 C4 #15 N4 65 64 64 40 0 -179.683 0.000 0.000 7.000 0.000 N2 O1 #1 N1 #6 C3 65 59 65 64 0 -0.319 0.000 0.000 7.000 0.000 N2 C4 #15 N4 #9 N6 65 64 40 45 0 0.417 0.000 0.000 3.600 0.000 N2 C4 #15 N4 #9 C2 65 64 40 1 0 -165.570 0.224 0.000 3.600 0.000 N2 C4 #15 C3 #14 N3 65 64 64 40 0 -179.696 0.000 0.000 7.000 0.000 N3 C1 #12 C2 #13 N4 40 1 1 40 0 48.869 0.025 0.000 0.000 0.300 N3 C1 #12 C2 #13 H3 40 1 1 5 0 171.551 0.014 0.000 0.000 0.300 N3 C1 #12 C2 #13 H4 40 1 1 5 0 -71.729 0.027 0.000 0.000 0.300 N3 C3 #14 C4 #15 N4 40 64 64 40 0 1.671 0.006 0.000 7.000 0.000 N4 C2 #13 C1 #12 H1 40 1 1 5 0 171.557 0.014 0.000 0.000 0.300 N4 C2 #13 C1 #12 H2 40 1 1 5 0 -71.728 0.027 0.000 0.000 0.300 N5 N3 #8 C1 #12 C2 45 40 1 1 0 155.823 0.087 0.000 0.000 0.250 N5 N3 #8 C1 #12 H1 45 40 1 5 0 35.710 0.088 0.000 0.000 0.250 N5 N3 #8 C1 #12 H2 45 40 1 5 0 -83.453 0.083 0.000 0.000 0.250 N5 N3 #8 C3 #14 C4 45 40 64 64 0 178.705 0.002 0.000 3.600 0.000 N6 N4 #9 C2 #13 C1 45 40 1 1 0 155.821 0.087 0.000 0.000 0.250 N6 N4 #9 C2 #13 H3 45 40 1 5 0 35.708 0.088 0.000 0.000 0.250 N6 N4 #9 C2 #13 H4 45 40 1 5 0 -83.450 0.083 0.000 0.000 0.250 N6 N4 #9 C4 #15 C3 45 40 64 64 0 178.706 0.002 0.000 3.600 0.000 C1 N3 #8 C3 #14 C4 1 40 64 64 0 12.726 0.175 0.000 3.600 0.000 C1 C2 #13 N4 #9 C4 1 1 40 64 0 -37.818 0.075 0.000 0.000 0.250 C2 N4 #9 C4 #15 C3 1 40 64 64 0 12.720 0.175 0.000 3.600 0.000 C2 C1 #12 N3 #8 C3 1 1 40 64 0 -37.821 0.075 0.000 0.000 0.250 C3 N3 #8 C1 #12 H1 64 40 1 5 0 -157.935 0.075 0.000 0.000 0.250 C3 N3 #8 C1 #12 H2 64 40 1 5 0 82.903 0.080 0.000 0.000 0.250 C4 N4 #9 C2 #13 H3 64 40 1 5 0 -157.930 0.075 0.000 0.000 0.250 C4 N4 #9 C2 #13 H4 64 40 1 5 0 82.912 0.080 0.000 0.000 0.250 H1 C1 #12 C2 #13 H3 5 1 1 5 0 -65.760 -0.945 0.284 -1.386 0.314 H1 C1 #12 C2 #13 H4 5 1 1 5 0 50.959 -0.587 0.284 -1.386 0.314 H2 C1 #12 C2 #13 H3 5 1 1 5 0 50.954 -0.587 0.284 -1.386 0.314 H2 C1 #12 C2 #13 H4 5 1 1 5 0 167.674 -0.028 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.8831 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -84.896 26.216 51.130 -24.914 -116.244 5.132 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 4.138 -0.046 0.011 -0.056 -9.969 3.559 0.076 O5 #5 O1 #1 4.138 -0.046 0.011 -0.056 -9.969 3.559 0.076 N1 #6 O2 #2 4.084 -0.060 0.025 -0.085 17.112 3.767 0.072 N1 #6 O3 #3 2.773 1.423 2.469 -1.046 25.058 3.767 0.072 N2 #7 O4 #4 4.084 -0.060 0.025 -0.085 17.111 3.767 0.072 N2 #7 O5 #5 2.773 1.423 2.470 -1.047 25.058 3.767 0.072 N3 #8 O1 #1 3.515 -0.060 0.141 -0.201 -7.704 3.717 0.070 N3 #8 N2 #7 3.533 -0.030 0.241 -0.271 12.990 3.890 0.072 N4 #9 O1 #1 3.515 -0.060 0.141 -0.201 -7.704 3.717 0.070 N4 #9 N1 #6 3.533 -0.030 0.241 -0.271 12.990 3.890 0.072 N4 #9 N3 #8 2.826 1.678 2.818 -1.141 18.018 3.890 0.072 N5 #10 O1 #1 4.260 -0.049 0.015 -0.064 19.448 3.805 0.067 N5 #10 N1 #6 2.944 1.258 2.238 -0.980 -35.576 3.962 0.072 N5 #10 N4 #9 4.191 -0.065 0.035 -0.099 -37.282 3.962 0.072 N6 #11 O1 #1 4.260 -0.049 0.015 -0.064 19.448 3.805 0.067 N6 #11 N2 #7 2.944 1.258 2.238 -0.980 -35.575 3.962 0.072 N6 #11 N3 #8 4.191 -0.065 0.035 -0.099 -37.282 3.962 0.072 C1 #12 O2 #2 2.622 2.805 4.306 -1.501 -17.890 3.795 0.069 C1 #12 O3 #3 3.529 -0.050 0.172 -0.222 -13.356 3.795 0.069 C1 #12 O4 #4 4.112 -0.057 0.024 -0.081 -15.312 3.795 0.069 C1 #12 N1 #6 3.718 -0.062 0.134 -0.195 -9.996 3.914 0.070 C1 #12 N2 #7 4.130 -0.063 0.035 -0.098 -12.015 3.914 0.070 C1 #12 N6 #11 3.710 -0.051 0.171 -0.222 25.525 3.984 0.070 C2 #13 O2 #2 4.112 -0.057 0.024 -0.082 -15.313 3.795 0.069 C2 #13 O4 #4 2.622 2.804 4.304 -1.500 -17.889 3.795 0.069 C2 #13 O5 #5 3.529 -0.050 0.172 -0.222 -13.356 3.795 0.069 C2 #13 N1 #6 4.129 -0.063 0.035 -0.098 -12.015 3.914 0.070 C2 #13 N2 #7 3.718 -0.062 0.134 -0.195 -9.996 3.914 0.070 C2 #13 N5 #10 3.710 -0.051 0.171 -0.222 25.526 3.984 0.070 C3 #14 O2 #2 3.416 0.057 0.392 -0.334 -13.894 3.955 0.064 C3 #14 O3 #3 2.731 2.630 4.034 -1.404 -17.313 3.955 0.064 C3 #14 O5 #5 4.143 -0.060 0.035 -0.095 -15.310 3.955 0.064 C3 #14 N6 #11 3.692 -0.013 0.268 -0.281 25.836 4.115 0.069 C3 #14 C2 #13 2.821 2.652 4.082 -1.430 11.906 4.075 0.067 C4 #15 O3 #3 4.143 -0.060 0.035 -0.095 -15.310 3.955 0.064 C4 #15 O4 #4 3.416 0.057 0.391 -0.334 -13.894 3.955 0.064 C4 #15 O5 #5 2.731 2.631 4.035 -1.404 -17.314 3.955 0.064 C4 #15 N5 #10 3.692 -0.013 0.268 -0.281 25.836 4.115 0.069 C4 #15 C1 #12 2.821 2.651 4.081 -1.429 11.906 4.075 0.067 H1 #16 O2 #2 2.447 0.799 1.343 -0.544 0.000 3.368 0.034 H1 #16 N4 #9 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H1 #16 N5 #10 2.615 0.800 1.293 -0.493 0.000 3.667 0.028 H1 #16 C3 #14 3.336 0.007 0.120 -0.113 0.000 3.793 0.025 H1 #16 C4 #15 3.832 -0.024 0.022 -0.046 0.000 3.793 0.025 H2 #17 O2 #2 2.824 0.078 0.295 -0.217 0.000 3.368 0.034 H2 #17 N4 #9 2.821 0.211 0.481 -0.271 0.000 3.563 0.030 H2 #17 N5 #10 2.887 0.214 0.476 -0.261 0.000 3.667 0.028 H2 #17 N6 #11 3.925 -0.024 0.012 -0.036 0.000 3.667 0.028 H2 #17 C3 #14 2.893 0.304 0.588 -0.284 0.000 3.793 0.025 H2 #17 C4 #15 3.183 0.054 0.208 -0.154 0.000 3.793 0.025 H3 #18 O4 #4 2.447 0.799 1.343 -0.544 0.000 3.368 0.034 H3 #18 N3 #8 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H3 #18 N6 #11 2.615 0.800 1.293 -0.493 0.000 3.667 0.028 H3 #18 C3 #14 3.832 -0.024 0.022 -0.046 0.000 3.793 0.025 H3 #18 C4 #15 3.336 0.007 0.120 -0.113 0.000 3.793 0.025 H3 #18 H1 #16 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H3 #18 H2 #17 2.410 0.100 0.267 -0.168 0.000 2.970 0.022 H4 #19 O4 #4 2.824 0.078 0.295 -0.217 0.000 3.368 0.034 H4 #19 N3 #8 2.821 0.211 0.481 -0.271 0.000 3.563 0.030 H4 #19 N5 #10 3.925 -0.024 0.012 -0.036 0.000 3.667 0.028 H4 #19 N6 #11 2.887 0.214 0.476 -0.261 0.000 3.667 0.028 H4 #19 C3 #14 3.183 0.055 0.208 -0.154 0.000 3.793 0.025 H4 #19 C4 #15 2.893 0.304 0.588 -0.284 0.000 3.793 0.025 H4 #19 H1 #16 2.410 0.100 0.267 -0.168 0.000 2.970 0.022 H4 #19 H2 #17 3.066 -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: FEZPOP : DIPOTASSIUM 1,2-HYDRAZINE-BIS(MONOTHIOCARBOXYLATE) DIHYDRAT 9909908411 MOL halgren O E = 1.2195 G = 9.27E-07 MMFF94S New Structure Name/Conformational Index: FEZPOP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 35 N1 #3 10 C1 #4 3 H1 #5 28 N1B #6 10 C1B #7 3 H1B #8 28 S1B #9 16 O1B #10 35 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OM2 N1 #3 NC=S C1 #4 C=SN H1 #5 HNCS N1B #6 NC=S C1B #7 C=SN H1B #8 HNCS S1B #9 S=C O1B #10 OM2 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.861 N1 #3 -0.430 C1 #4 0.301 H1 #5 0.370 N1B #6 -0.430 C1B #7 0.301 H1B #8 0.370 S1B #9 -0.380 O1B #10 -0.861 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -1.000 N1 #3 0.000 C1 #4 0.000 H1 #5 0.000 N1B #6 0.000 C1B #7 0.000 H1B #8 0.000 S1B #9 0.000 O1B #10 -1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.21949 Bond Stretching 0.94937 Angle Bending 7.37364 Out-of-Plane Bending 0.00000 Stretch-Bend -0.96926 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 14.52463 vdW Attraction -6.78123 Net vdW 7.74340 Electrostatic -13.87766 RMS gradient = 2.76E-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 ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.693 1.665 0.028 0.257 4.735 O1 #2 C1 #4 35 3 0 1.247 1.237 0.010 0.073 11.012 N1 #3 C1 #4 10 3 0 1.384 1.369 0.015 0.091 5.829 N1 #3 H1 #5 10 28 0 1.014 1.015 -0.001 0.001 6.663 N1 #3 N1B #6 10 10 0 1.394 1.374 0.020 0.107 3.977 N1B #6 C1B #7 10 3 0 1.384 1.369 0.015 0.090 5.829 N1B #6 H1B #8 10 28 0 1.014 1.015 -0.001 0.001 6.663 C1B #7 S1B #9 3 16 0 1.693 1.665 0.028 0.255 4.735 C1B #7 O1B #10 3 35 0 1.247 1.237 0.010 0.074 11.012 TOTAL BOND STRAIN ENERGY = 0.9494 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 3 10 28 0 123.880 120.277 3.603 0.160 0.575 C1 N1 #3 N1B 3 10 10 0 122.029 115.377 6.652 1.095 1.184 H1 N1 #3 N1B 28 10 10 0 114.092 114.715 -0.623 0.006 0.735 S1 C1 #4 O1 16 3 35 0 123.337 130.230 -6.893 1.124 1.030 S1 C1 #4 N1 16 3 10 0 115.953 123.150 -7.197 1.198 1.005 O1 C1 #4 N1 35 3 10 0 120.710 122.649 -1.939 0.102 1.223 N1 N1B #6 C1B 10 10 3 0 122.029 115.377 6.652 1.095 1.184 N1 N1B #6 H1B 10 10 28 0 114.084 114.715 -0.631 0.006 0.735 C1B N1B #6 H1B 3 10 28 0 123.888 120.277 3.611 0.160 0.575 N1B C1B #7 S1B 10 3 16 0 115.955 123.150 -7.195 1.198 1.005 N1B C1B #7 O1B 10 3 35 0 120.714 122.649 -1.935 0.102 1.223 S1B C1B #7 O1B 16 3 35 0 123.332 130.230 -6.898 1.126 1.030 TOTAL ANGLE STRAIN ENERGY = 7.3736 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 3 10 28 0 123.880 3.603 0.015 0.019 0.137 H1 N1 #3 C1 28 10 3 0 123.880 3.603 -0.001 -0.001 0.066 C1 N1 #3 N1B 3 10 10 0 122.029 6.652 0.015 0.075 0.300 N1B N1 #3 C1 10 10 3 0 122.029 6.652 0.020 0.099 0.300 H1 N1 #3 N1B 28 10 10 0 114.092 -0.623 -0.001 0.000 0.100 N1B N1 #3 H1 10 10 28 0 114.092 -0.623 0.020 -0.009 0.300 S1 C1 #4 O1 16 3 35 0 123.337 -6.893 0.028 -0.245 0.500 O1 C1 #4 S1 35 3 16 0 123.337 -6.893 0.010 -0.050 0.300 S1 C1 #4 N1 16 3 10 0 115.953 -7.197 0.028 -0.255 0.500 N1 C1 #4 S1 10 3 16 0 115.953 -7.197 0.015 -0.081 0.300 O1 C1 #4 N1 35 3 10 0 120.710 -1.939 0.010 -0.014 0.300 N1 C1 #4 O1 10 3 35 0 120.710 -1.939 0.015 -0.022 0.300 N1 N1B #6 C1B 10 10 3 0 122.029 6.652 0.020 0.099 0.300 C1B N1B #6 N1 3 10 10 0 122.029 6.652 0.015 0.074 0.300 N1 N1B #6 H1B 10 10 28 0 114.084 -0.631 0.020 -0.009 0.300 H1B N1B #6 N1 28 10 10 0 114.084 -0.631 -0.001 0.000 0.100 C1B N1B #6 H1B 3 10 28 0 123.888 3.611 0.015 0.018 0.137 H1B N1B #6 C1B 28 10 3 0 123.888 3.611 -0.001 -0.001 0.066 N1B C1B #7 S1B 10 3 16 0 115.955 -7.195 0.015 -0.081 0.300 S1B C1B #7 N1B 16 3 10 0 115.955 -7.195 0.028 -0.254 0.500 N1B C1B #7 O1B 10 3 35 0 120.714 -1.935 0.015 -0.022 0.300 O1B C1B #7 N1B 35 3 10 0 120.714 -1.935 0.010 -0.014 0.300 S1B C1B #7 O1B 16 3 35 0 123.332 -6.898 0.028 -0.244 0.500 O1B C1B #7 S1B 35 3 16 0 123.332 -6.898 0.010 -0.051 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9693 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 N1B #6 3 10 28 10 0.000 0.000 0.015 C1 N1 N1B H1 #5 3 10 10 28 0.000 0.000 0.015 H1 N1 N1B C1 #4 28 10 10 3 0.000 0.000 0.015 S1 C1 O1 N1 #3 16 3 35 10 0.000 0.000 0.130 S1 C1 N1 O1 #2 16 3 10 35 0.000 0.000 0.130 O1 C1 N1 S1 #1 35 3 10 16 0.000 0.000 0.130 N1 N1B C1B H1B #8 10 10 3 28 0.000 0.000 0.015 N1 N1B H1B C1B #7 10 10 28 3 0.000 0.000 0.015 C1B N1B H1B N1 #3 3 10 28 10 0.000 0.000 0.015 N1B C1B S1B O1B #10 10 3 16 35 0.000 0.000 0.130 N1B C1B O1B S1B #9 10 3 35 16 0.000 0.000 0.130 S1B C1B O1B N1B #6 16 3 35 10 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #3 H1 16 3 10 28 0 0.006 0.000 0.000 6.000 0.000 S1 C1 #4 N1 #3 N1B 16 3 10 10 0 179.997 0.000 0.000 6.000 0.000 O1 C1 #4 N1 #3 H1 35 3 10 28 0 -179.994 0.000 0.000 6.000 0.000 O1 C1 #4 N1 #3 N1B 35 3 10 10 0 -0.004 0.000 0.000 6.000 0.000 N1 N1B #6 C1B #7 S1B 10 10 3 16 0 -179.997 0.000 0.000 6.000 0.000 N1 N1B #6 C1B #7 O1B 10 10 3 35 0 0.003 0.000 0.000 6.000 0.000 C1 N1 #3 N1B #6 C1B 3 10 10 3 0 -180.000 0.000 0.000 0.000 0.000 C1 N1 #3 N1B #6 H1B 3 10 10 28 0 0.008 0.000 0.000 0.000 0.000 H1 N1 #3 N1B #6 C1B 28 10 10 3 0 -0.008 0.000 0.000 0.000 0.000 H1 N1 #3 N1B #6 H1B 28 10 10 28 0 -180.000 0.000 0.000 0.000 0.000 H1B N1B #6 C1B #7 S1B 28 10 3 16 0 -0.006 0.000 0.000 6.000 0.000 H1B N1B #6 C1B #7 O1B 28 10 3 35 0 179.994 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.134 7.743 14.525 -6.781 -13.878 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #5 S1 #1 2.775 -0.025 0.051 -0.076 -12.396 2.912 0.028 N1B #6 S1 #1 3.939 -0.039 0.420 -0.459 10.202 4.358 0.119 N1B #6 O1 #2 2.762 3.931 5.802 -1.871 32.791 4.122 0.071 C1B #7 S1 #1 5.036 -0.077 0.020 -0.097 -7.469 4.387 0.120 C1B #7 O1 #2 4.145 -0.070 0.073 -0.143 -20.515 4.159 0.070 C1B #7 C1 #4 3.701 -0.048 0.171 -0.219 6.016 3.984 0.068 C1B #7 H1 #5 2.553 0.329 0.674 -0.345 10.654 3.299 0.033 H1B #8 O1 #2 2.392 0.014 0.099 -0.085 -43.323 2.768 0.016 H1B #8 C1 #4 2.553 0.329 0.674 -0.345 10.654 3.299 0.033 S1B #9 O1 #2 5.150 -0.090 0.024 -0.114 20.893 4.503 0.138 S1B #9 N1 #3 3.939 -0.039 0.420 -0.459 10.203 4.358 0.119 S1B #9 C1 #4 5.036 -0.077 0.020 -0.097 -7.469 4.387 0.120 S1B #9 H1B #8 2.775 -0.025 0.051 -0.076 -12.396 2.912 0.028 O1B #10 S1 #1 5.150 -0.090 0.024 -0.114 20.893 4.503 0.138 O1B #10 O1 #2 4.876 -0.052 0.015 -0.067 49.971 4.305 0.076 O1B #10 N1 #3 2.762 3.931 5.802 -1.871 32.791 4.122 0.071 O1B #10 C1 #4 4.145 -0.070 0.073 -0.143 -20.514 4.159 0.070 O1B #10 H1 #5 2.392 0.014 0.099 -0.085 -43.321 2.768 0.016 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FEZRUX : 3-METHYL-8-PHENYL-1,4-DIHYDRO-6H-PYRIMIDO(1,2-B)-1,2,4,5-TE 9909908411 MOL halgren O E = 39.9235 G = 8.08E-07 MMFF94S New Structure Name/Conformational Index: FEZRUX RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 5 SUBRING 1 has 8 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 N1 #2 10 N2 #3 40 N3 #4 9 N4 #5 40 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 3 C4 #10 3 C5 #11 2 C6 #12 2 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 C12 #18 37 H1 #19 28 H2 #20 28 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN N1 #2 NC=O N2 #3 NC=N N3 #4 N=C N4 #5 NC=N N5 #6 N=C C1 #7 CR C2 #8 C=N C3 #9 CGD C4 #10 C=ON C5 #11 C=C C6 #12 C=C C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB C12 #18 CB H1 #19 HNCN H2 #20 HNCN H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 N1 #2 -0.100 N2 #3 -0.470 N3 #4 -0.492 N4 #5 -0.408 N5 #6 -0.621 C1 #7 0.061 C2 #8 0.439 C3 #9 0.560 C4 #10 0.616 C5 #11 -0.136 C6 #12 0.143 C7 #13 0.028 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 C12 #18 -0.150 H1 #19 0.400 H2 #20 0.400 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.150 H7 #25 0.150 H8 #26 0.150 H9 #27 0.150 H10 #28 0.150 H11 #29 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.92355 Bond Stretching 2.59345 Angle Bending 11.52814 Out-of-Plane Bending 0.00766 Stretch-Bend 0.40793 Bond Torsion Rotatable Bonds 6.08103 Ring Bonds 1.18700 Total Torsion 7.26803 Nonbonded vdW Repulsion 68.20034 vdW Attraction -31.90538 Net vdW 36.29495 Electrostatic -18.17662 RMS gradient = 3.69E-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 ---------------------------------------------------------------------------------------- O1 #1 C4 #10 7 3 0 1.229 1.222 0.007 0.048 12.950 N1 #2 N2 #3 10 40 0 1.395 1.382 0.013 0.049 3.841 N1 #2 C3 #9 10 3 0 1.383 1.369 0.014 0.082 5.829 N1 #2 C4 #10 10 3 0 1.374 1.369 0.005 0.009 5.829 N2 #3 C2 #8 40 3 0 1.375 1.370 0.005 0.011 6.110 N2 #3 H1 #19 40 28 0 1.016 1.018 -0.002 0.002 6.576 N3 #4 N4 #5 9 40 0 1.368 1.352 0.016 0.079 4.382 N3 #4 C2 #8 9 3 0 1.304 1.290 0.014 0.141 10.077 N4 #5 C3 #9 40 3 0 1.376 1.370 0.006 0.014 6.110 N4 #5 H2 #20 40 28 0 1.016 1.018 -0.002 0.003 6.576 N5 #6 C3 #9 9 3 0 1.300 1.290 0.010 0.078 10.077 N5 #6 C6 #12 9 2 1 1.378 1.360 0.018 0.145 6.385 C1 #7 C2 #8 1 3 0 1.509 1.492 0.017 0.088 4.190 C1 #7 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #7 H4 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #7 H5 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 C5 #11 3 2 1 1.470 1.468 0.002 0.002 4.565 C5 #11 C6 #12 2 2 0 1.342 1.333 0.009 0.055 9.505 C5 #11 H6 #24 2 5 0 1.081 1.083 -0.002 0.001 5.170 C6 #12 C7 #13 2 37 1 1.483 1.449 0.034 0.395 5.007 C7 #13 C8 #14 37 37 0 1.403 1.374 0.029 0.326 5.573 C7 #13 C12 #18 37 37 0 1.404 1.374 0.030 0.343 5.573 C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.204 5.573 C8 #14 H7 #25 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.138 5.573 C9 #15 H8 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #16 C11 #17 37 37 0 1.393 1.374 0.019 0.142 5.573 C10 #16 H9 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #17 C12 #18 37 37 0 1.398 1.374 0.024 0.216 5.573 C11 #17 H10 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #18 H11 #29 37 5 0 1.087 1.084 0.003 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.5935 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C3 40 10 3 0 118.745 113.680 5.065 0.660 1.216 N2 N1 #2 C4 40 10 3 0 117.822 113.680 4.142 0.444 1.216 C3 N1 #2 C4 3 10 3 0 123.433 120.274 3.159 0.152 0.709 N1 N2 #3 C2 10 40 3 0 118.358 111.261 7.097 1.332 1.269 N1 N2 #3 H1 10 40 28 0 116.953 109.725 7.228 0.869 0.799 C2 N2 #3 H1 3 40 28 0 124.689 114.808 9.881 1.395 0.700 N4 N3 #4 C2 40 9 3 0 114.267 109.440 4.827 0.674 1.365 N3 N4 #5 C3 9 40 3 0 126.001 119.822 6.179 0.886 1.106 N3 N4 #5 H2 9 40 28 0 118.169 112.549 5.620 0.515 0.774 C3 N4 #5 H2 3 40 28 0 115.829 114.808 1.021 0.016 0.700 C3 N5 #6 C6 3 9 2 1 117.944 109.856 8.088 1.680 1.242 C2 C1 #7 H3 3 1 5 0 110.856 108.385 2.471 0.086 0.650 C2 C1 #7 H4 3 1 5 0 109.356 108.385 0.971 0.013 0.650 C2 C1 #7 H5 3 1 5 0 109.347 108.385 0.962 0.013 0.650 H3 C1 #7 H4 5 1 5 0 109.109 108.836 0.273 0.001 0.516 H3 C1 #7 H5 5 1 5 0 109.108 108.836 0.272 0.001 0.516 H4 C1 #7 H5 5 1 5 0 109.038 108.836 0.202 0.000 0.516 N2 C2 #8 N3 40 3 9 0 125.828 128.078 -2.250 0.095 0.844 N2 C2 #8 C1 40 3 1 0 116.640 118.457 -1.817 0.072 0.979 N3 C2 #8 C1 9 3 1 0 117.531 119.788 -2.257 0.111 0.978 N1 C3 #9 N4 10 3 40 0 116.801 119.697 -2.896 0.205 1.093 N1 C3 #9 N5 10 3 9 0 121.733 120.697 1.036 0.026 1.105 N4 C3 #9 N5 40 3 9 0 121.466 128.078 -6.612 0.846 0.844 O1 C4 #10 N1 7 3 10 0 124.853 127.152 -2.299 0.107 0.907 O1 C4 #10 C5 7 3 2 1 121.052 122.623 -1.571 0.051 0.936 N1 C4 #10 C5 10 3 2 1 114.095 111.721 2.374 0.127 1.042 C4 C5 #11 C6 3 2 2 1 118.577 111.297 7.280 0.601 0.545 C4 C5 #11 H6 3 2 5 1 116.900 117.291 -0.391 0.002 0.487 C6 C5 #11 H6 2 2 5 0 124.520 121.004 3.516 0.141 0.535 N5 C6 #12 C5 9 2 2 1 124.209 123.536 0.673 0.009 0.960 N5 C6 #12 C7 9 2 37 2 116.962 119.536 -2.574 0.145 0.981 C5 C6 #12 C7 2 2 37 1 118.805 117.508 1.297 0.022 0.598 C6 C7 #13 C8 2 37 37 1 119.654 119.695 -0.041 0.000 0.712 C6 C7 #13 C12 2 37 37 1 121.907 119.695 2.212 0.075 0.712 C8 C7 #13 C12 37 37 37 0 118.425 119.977 -1.552 0.036 0.669 C7 C8 #14 C9 37 37 37 0 120.849 119.977 0.872 0.011 0.669 C7 C8 #14 H7 37 37 5 0 119.999 120.571 -0.572 0.004 0.563 C9 C8 #14 H7 37 37 5 0 119.152 120.571 -1.419 0.025 0.563 C8 C9 #15 C10 37 37 37 0 120.010 119.977 0.033 0.000 0.669 C8 C9 #15 H8 37 37 5 0 119.873 120.571 -0.698 0.006 0.563 C10 C9 #15 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C9 C10 #16 C11 37 37 37 0 119.905 119.977 -0.072 0.000 0.669 C9 C10 #16 H9 37 37 5 0 120.015 120.571 -0.556 0.004 0.563 C11 C10 #16 H9 37 37 5 0 120.078 120.571 -0.493 0.003 0.563 C10 C11 #17 C12 37 37 37 0 120.090 119.977 0.113 0.000 0.669 C10 C11 #17 H10 37 37 5 0 119.950 120.571 -0.621 0.005 0.563 C12 C11 #17 H10 37 37 5 0 119.958 120.571 -0.613 0.005 0.563 C7 C12 #18 C11 37 37 37 0 120.711 119.977 0.734 0.008 0.669 C7 C12 #18 H11 37 37 5 0 120.672 120.571 0.101 0.000 0.563 C11 C12 #18 H11 37 37 5 0 118.610 120.571 -1.961 0.048 0.563 TOTAL ANGLE STRAIN ENERGY = 11.5281 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C3 40 10 3 0 118.745 5.065 0.013 0.052 0.300 C3 N1 #2 N2 3 10 40 0 118.745 5.065 0.014 0.054 0.300 N2 N1 #2 C4 40 10 3 0 117.822 4.142 0.013 0.042 0.300 C4 N1 #2 N2 3 10 40 0 117.822 4.142 0.005 0.014 0.300 C3 N1 #2 C4 3 10 3 0 123.433 3.159 0.014 -0.025 -0.219 C4 N1 #2 C3 3 10 3 0 123.433 3.159 0.005 -0.008 -0.219 N1 N2 #3 C2 10 40 3 0 118.358 7.097 0.013 0.072 0.300 C2 N2 #3 N1 3 40 10 0 118.358 7.097 0.005 0.026 0.300 N1 N2 #3 H1 10 40 28 0 116.953 7.228 0.013 0.074 0.300 H1 N2 #3 N1 28 40 10 0 116.953 7.228 -0.002 -0.004 0.100 C2 N2 #3 H1 3 40 28 0 124.689 9.881 0.005 0.028 0.228 H1 N2 #3 C2 28 40 3 0 124.689 9.881 -0.002 -0.005 0.104 N4 N3 #4 C2 40 9 3 0 114.267 4.827 0.016 0.059 0.300 C2 N3 #4 N4 3 9 40 0 114.267 4.827 0.014 0.051 0.300 N3 N4 #5 C3 9 40 3 0 126.001 6.179 0.016 0.075 0.300 C3 N4 #5 N3 3 40 9 0 126.001 6.179 0.006 0.026 0.300 N3 N4 #5 H2 9 40 28 0 118.169 5.620 0.016 0.068 0.300 H2 N4 #5 N3 28 40 9 0 118.169 5.620 -0.002 -0.003 0.100 C3 N4 #5 H2 3 40 28 0 115.829 1.021 0.006 0.003 0.228 H2 N4 #5 C3 28 40 3 0 115.829 1.021 -0.002 -0.001 0.104 C3 N5 #6 C6 3 9 2 1 117.944 8.088 0.010 0.064 0.300 C6 N5 #6 C3 2 9 3 1 117.944 8.088 0.018 0.110 0.300 C2 C1 #7 H3 3 1 5 0 110.856 2.471 0.017 0.017 0.157 H3 C1 #7 C2 5 1 3 0 110.856 2.471 0.000 0.000 0.115 C2 C1 #7 H4 3 1 5 0 109.356 0.971 0.017 0.007 0.157 H4 C1 #7 C2 5 1 3 0 109.356 0.971 0.001 0.000 0.115 C2 C1 #7 H5 3 1 5 0 109.347 0.962 0.017 0.007 0.157 H5 C1 #7 C2 5 1 3 0 109.347 0.962 0.001 0.000 0.115 H3 C1 #7 H4 5 1 5 0 109.109 0.273 0.000 0.000 0.115 H4 C1 #7 H3 5 1 5 0 109.109 0.273 0.001 0.000 0.115 H3 C1 #7 H5 5 1 5 0 109.108 0.272 0.000 0.000 0.115 H5 C1 #7 H3 5 1 5 0 109.108 0.272 0.001 0.000 0.115 H4 C1 #7 H5 5 1 5 0 109.038 0.202 0.001 0.000 0.115 H5 C1 #7 H4 5 1 5 0 109.038 0.202 0.001 0.000 0.115 N2 C2 #8 N3 40 3 9 0 125.828 -2.250 0.005 -0.007 0.260 N3 C2 #8 N2 9 3 40 0 125.828 -2.250 0.014 -0.054 0.680 N2 C2 #8 C1 40 3 1 0 116.640 -1.817 0.005 -0.007 0.300 C1 C2 #8 N2 1 3 40 0 116.640 -1.817 0.017 -0.024 0.300 N3 C2 #8 C1 9 3 1 0 117.531 -2.257 0.014 -0.024 0.300 C1 C2 #8 N3 1 3 9 0 117.531 -2.257 0.017 -0.030 0.300 N1 C3 #9 N4 10 3 40 0 116.801 -2.896 0.014 -0.031 0.300 N4 C3 #9 N1 40 3 10 0 116.801 -2.896 0.006 -0.012 0.300 N1 C3 #9 N5 10 3 9 0 121.733 1.036 0.014 0.011 0.300 N5 C3 #9 N1 9 3 10 0 121.733 1.036 0.010 0.008 0.300 N4 C3 #9 N5 40 3 9 0 121.466 -6.612 0.006 -0.024 0.260 N5 C3 #9 N4 9 3 40 0 121.466 -6.612 0.010 -0.118 0.680 O1 C4 #10 N1 7 3 10 0 124.853 -2.299 0.007 -0.032 0.771 N1 C4 #10 O1 10 3 7 0 124.853 -2.299 0.005 -0.009 0.353 O1 C4 #10 C5 7 3 2 1 121.052 -1.571 0.007 -0.023 0.794 C5 C4 #10 O1 2 3 7 1 121.052 -1.571 0.002 -0.002 0.214 N1 C4 #10 C5 10 3 2 1 114.095 2.374 0.005 0.016 0.600 C5 C4 #10 N1 2 3 10 1 114.095 2.374 0.002 0.004 0.298 C4 C5 #11 C6 3 2 2 2 118.577 7.280 0.002 0.005 0.112 C6 C5 #11 C4 2 2 3 2 118.577 7.280 0.009 0.026 0.155 C4 C5 #11 H6 3 2 5 1 116.900 -0.391 0.002 -0.001 0.264 H6 C5 #11 C4 5 2 3 1 116.900 -0.391 -0.002 0.000 0.156 C6 C5 #11 H6 2 2 5 0 124.520 3.516 0.009 0.017 0.207 H6 C5 #11 C6 5 2 2 0 124.520 3.516 -0.002 -0.002 0.157 N5 C6 #12 C5 9 2 2 2 124.209 0.673 0.018 0.009 0.300 C5 C6 #12 N5 2 2 9 2 124.209 0.673 0.009 0.005 0.300 N5 C6 #12 C7 9 2 37 3 116.962 -2.574 0.018 -0.035 0.300 C7 C6 #12 N5 37 2 9 3 116.962 -2.574 0.034 -0.066 0.300 C5 C6 #12 C7 2 2 37 2 118.805 1.297 0.009 0.004 0.143 C7 C6 #12 C5 37 2 2 2 118.805 1.297 0.034 0.019 0.172 C6 C7 #13 C8 2 37 37 1 119.654 -0.041 0.034 -0.001 0.321 C8 C7 #13 C6 37 37 2 1 119.654 -0.041 0.029 -0.001 0.235 C6 C7 #13 C12 2 37 37 1 121.907 2.212 0.034 0.061 0.321 C12 C7 #13 C6 37 37 2 1 121.907 2.212 0.030 0.039 0.235 C8 C7 #13 C12 37 37 37 0 118.425 -1.552 0.029 0.047 -0.411 C12 C7 #13 C8 37 37 37 0 118.425 -1.552 0.030 0.048 -0.411 C7 C8 #14 C9 37 37 37 0 120.849 0.872 0.029 -0.026 -0.411 C9 C8 #14 C7 37 37 37 0 120.849 0.872 0.023 -0.021 -0.411 C7 C8 #14 H7 37 37 5 0 119.999 -0.572 0.029 -0.011 0.250 H7 C8 #14 C7 5 37 37 0 119.999 -0.572 0.004 -0.002 0.279 C9 C8 #14 H7 37 37 5 0 119.152 -1.419 0.023 -0.021 0.250 H7 C8 #14 C9 5 37 37 0 119.152 -1.419 0.004 -0.004 0.279 C8 C9 #15 C10 37 37 37 0 120.010 0.033 0.023 -0.001 -0.411 C10 C9 #15 C8 37 37 37 0 120.010 0.033 0.019 -0.001 -0.411 C8 C9 #15 H8 37 37 5 0 119.873 -0.698 0.023 -0.010 0.250 H8 C9 #15 C8 5 37 37 0 119.873 -0.698 0.003 -0.001 0.279 C10 C9 #15 H8 37 37 5 0 120.117 -0.454 0.019 -0.005 0.250 H8 C9 #15 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C9 C10 #16 C11 37 37 37 0 119.905 -0.072 0.019 0.001 -0.411 C11 C10 #16 C9 37 37 37 0 119.905 -0.072 0.019 0.001 -0.411 C9 C10 #16 H9 37 37 5 0 120.015 -0.556 0.019 -0.007 0.250 H9 C10 #16 C9 5 37 37 0 120.015 -0.556 0.003 -0.001 0.279 C11 C10 #16 H9 37 37 5 0 120.078 -0.493 0.019 -0.006 0.250 H9 C10 #16 C11 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279 C10 C11 #17 C12 37 37 37 0 120.090 0.113 0.019 -0.002 -0.411 C12 C11 #17 C10 37 37 37 0 120.090 0.113 0.024 -0.003 -0.411 C10 C11 #17 H10 37 37 5 0 119.950 -0.621 0.019 -0.007 0.250 H10 C11 #17 C10 5 37 37 0 119.950 -0.621 0.003 -0.001 0.279 C12 C11 #17 H10 37 37 5 0 119.958 -0.613 0.024 -0.009 0.250 H10 C11 #17 C12 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279 C7 C12 #18 C11 37 37 37 0 120.711 0.734 0.030 -0.023 -0.411 C11 C12 #18 C7 37 37 37 0 120.711 0.734 0.024 -0.018 -0.411 C7 C12 #18 H11 37 37 5 0 120.672 0.101 0.030 0.002 0.250 H11 C12 #18 C7 5 37 37 0 120.672 0.101 0.003 0.000 0.279 C11 C12 #18 H11 37 37 5 0 118.610 -1.961 0.024 -0.029 0.250 H11 C12 #18 C11 5 37 37 0 118.610 -1.961 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4079 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 C4 #10 40 10 3 3 0.177 0.000 0.015 N2 N1 C4 C3 #9 40 10 3 3 -0.175 0.000 0.015 C3 N1 C4 N2 #3 3 10 3 40 0.186 0.000 0.015 N1 N2 C2 H1 #19 10 40 3 28 -0.168 0.000 0.030 N1 N2 H1 C2 #8 10 40 28 3 0.166 0.000 0.030 C2 N2 H1 N1 #2 3 40 28 10 -0.180 0.000 0.030 N3 N4 C3 H2 #20 9 40 3 28 0.243 0.000 0.030 N3 N4 H2 C3 #9 9 40 28 3 -0.223 0.000 0.030 C3 N4 H2 N3 #4 3 40 28 9 0.219 0.000 0.030 N2 C2 N3 C1 #7 40 3 9 1 0.000 0.000 0.130 N2 C2 C1 N3 #4 40 3 1 9 0.000 0.000 0.130 N3 C2 C1 N2 #3 9 3 1 40 0.000 0.000 0.130 N1 C3 N4 N5 #6 10 3 40 9 0.059 0.000 0.130 N1 C3 N5 N4 #5 10 3 9 40 -0.062 0.000 0.130 N4 C3 N5 N1 #2 40 3 9 10 0.061 0.000 0.130 O1 C4 N1 C5 #11 7 3 10 2 0.000 0.000 0.116 O1 C4 C5 N1 #2 7 3 2 10 0.000 0.000 0.116 N1 C4 C5 O1 #1 10 3 2 7 0.000 0.000 0.116 C4 C5 C6 H6 #24 3 2 2 5 0.578 0.000 0.012 C4 C5 H6 C6 #12 3 2 5 2 -0.569 0.000 0.012 C6 C5 H6 C4 #10 2 2 5 3 0.616 0.000 0.012 N5 C6 C5 C7 #13 9 2 2 37 -1.627 0.001 0.020 N5 C6 C7 C5 #11 9 2 37 2 1.509 0.001 0.020 C5 C6 C7 N5 #6 2 2 37 9 -1.535 0.001 0.020 C6 C7 C8 C12 #18 2 37 37 37 -1.179 0.001 0.031 C6 C7 C12 C8 #14 2 37 37 37 1.207 0.001 0.031 C8 C7 C12 C6 #12 37 37 37 2 -1.165 0.001 0.031 C7 C8 C9 H7 #25 37 37 37 5 0.000 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 0.000 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H8 #26 37 37 37 5 0.251 0.000 0.015 C8 C9 H8 C10 #16 37 37 5 37 -0.251 0.000 0.015 C10 C9 H8 C8 #14 37 37 5 37 0.251 0.000 0.015 C9 C10 C11 H9 #27 37 37 37 5 0.457 0.000 0.015 C9 C10 H9 C11 #17 37 37 5 37 -0.458 0.000 0.015 C11 C10 H9 C9 #15 37 37 5 37 0.458 0.000 0.015 C10 C11 C12 H10 #28 37 37 37 5 0.403 0.000 0.015 C10 C11 H10 C12 #18 37 37 5 37 -0.403 0.000 0.015 C12 C11 H10 C10 #16 37 37 5 37 0.403 0.000 0.015 C7 C12 C11 H11 #29 37 37 37 5 -0.839 0.000 0.015 C7 C12 H11 C11 #17 37 37 5 37 0.838 0.000 0.015 C11 C12 H11 C7 #13 37 37 5 37 -0.821 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0077 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #10 N1 #2 N2 7 3 10 40 0 -0.129 0.000 0.000 6.000 0.000 O1 C4 #10 N1 #2 C3 7 3 10 3 0 -179.919 0.000 0.733 -0.543 -0.163 O1 C4 #10 C5 #11 C6 7 3 2 2 1 -179.439 0.000 0.362 1.978 0.000 O1 C4 #10 C5 #11 H6 7 3 2 5 1 1.209 0.001 0.000 2.046 0.000 N1 N2 #3 C2 #8 N3 10 40 3 9 0 -0.100 0.000 0.000 3.900 0.000 N1 N2 #3 C2 #8 C1 10 40 3 1 0 179.900 0.000 0.000 3.900 0.000 N1 C3 #9 N4 #5 N3 10 3 40 9 0 -0.065 0.000 0.000 3.900 0.000 N1 C3 #9 N4 #5 H2 10 3 40 28 0 179.665 0.000 0.000 3.900 0.000 N1 C3 #9 N5 #6 C6 10 3 9 2 0 -0.383 0.001 0.000 16.000 0.000 N1 C4 #10 C5 #11 C6 10 3 2 2 1 0.551 0.380 0.000 1.599 0.380 N1 C4 #10 C5 #11 H6 10 3 2 5 1 -178.801 0.001 0.000 1.409 0.254 N2 N1 #2 C3 #9 N4 40 10 3 40 0 -0.033 0.000 0.000 6.000 0.000 N2 N1 #2 C3 #9 N5 40 10 3 9 0 -179.964 0.000 0.000 6.000 0.000 N2 N1 #2 C4 #10 C5 40 10 3 2 2 179.882 0.000 0.000 6.000 0.000 N2 C2 #8 N3 #4 N4 40 3 9 40 0 0.009 0.000 0.000 16.000 0.000 N2 C2 #8 C1 #7 H3 40 3 1 5 0 -179.997 0.000 0.000 0.400 0.300 N2 C2 #8 C1 #7 H4 40 3 1 5 0 -59.656 0.298 0.000 0.400 0.300 N2 C2 #8 C1 #7 H5 40 3 1 5 0 59.669 0.298 0.000 0.400 0.300 N3 N4 #5 C3 #9 N5 9 40 3 9 0 179.867 0.000 0.000 3.900 0.000 N3 C2 #8 N2 #3 H1 9 3 40 28 0 -179.896 0.000 1.045 3.785 -0.291 N3 C2 #8 C1 #7 H3 9 3 1 5 0 0.004 0.300 0.000 0.400 0.300 N3 C2 #8 C1 #7 H4 9 3 1 5 0 120.345 0.598 0.000 0.400 0.300 N3 C2 #8 C1 #7 H5 9 3 1 5 0 -120.330 0.598 0.000 0.400 0.300 N4 N3 #4 C2 #8 C1 40 9 3 1 0 -179.992 0.000 0.000 16.000 0.000 N4 C3 #9 N1 #2 C4 40 3 10 3 0 179.755 0.000 0.000 6.000 0.000 N4 C3 #9 N5 #6 C6 40 3 9 2 0 179.689 0.000 0.000 16.000 0.000 N5 C3 #9 N1 #2 C4 9 3 10 3 0 -0.176 0.000 0.000 6.000 0.000 N5 C3 #9 N4 #5 H2 9 3 40 28 0 -0.404 0.754 1.045 3.785 -0.291 N5 C6 #12 C5 #11 C4 9 2 2 3 0 -1.180 0.005 0.000 12.000 0.000 N5 C6 #12 C5 #11 H6 9 2 2 5 0 178.119 0.013 0.000 12.000 0.000 N5 C6 #12 C7 #13 C8 9 2 37 37 1 -43.747 0.956 0.000 2.000 0.000 N5 C6 #12 C7 #13 C12 9 2 37 37 1 134.864 1.005 0.000 2.000 0.000 C1 C2 #8 N2 #3 H1 1 3 40 28 0 0.105 0.000 0.000 3.900 0.000 C2 N2 #3 N1 #2 C3 3 40 10 3 0 0.109 0.000 0.000 0.000 0.000 C2 N2 #3 N1 #2 C4 3 40 10 3 0 -179.691 0.000 0.000 0.000 0.000 C2 N3 #4 N4 #5 C3 3 9 40 3 0 0.078 0.000 0.000 3.600 0.000 C2 N3 #4 N4 #5 H2 3 9 40 28 0 -179.646 0.000 0.000 3.600 0.000 C3 N1 #2 N2 #3 H1 3 10 40 28 0 179.920 0.000 0.000 0.000 0.000 C3 N1 #2 C4 #10 C5 3 10 3 2 2 0.092 0.000 0.000 6.000 0.000 C3 N5 #6 C6 #12 C5 3 9 2 2 1 1.098 0.001 0.000 1.800 0.000 C3 N5 #6 C6 #12 C7 3 9 2 37 1 179.272 0.000 0.000 1.800 0.000 C4 N1 #2 N2 #3 H1 3 10 40 28 0 0.120 0.000 0.000 0.000 0.000 C4 C5 #11 C6 #12 C7 3 2 2 37 0 -179.323 0.002 0.000 12.000 0.000 C5 C6 #12 C7 #13 C8 2 2 37 37 1 134.530 1.158 0.000 1.542 0.434 C5 C6 #12 C7 #13 C12 2 2 37 37 1 -46.859 0.870 0.000 1.542 0.434 C6 C7 #13 C8 #14 C9 2 37 37 37 0 179.791 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H7 2 37 37 5 0 -0.209 0.000 0.000 7.000 0.000 C6 C7 #13 C12 #18 C11 2 37 37 37 0 -179.733 0.000 0.000 7.000 0.000 C6 C7 #13 C12 #18 H11 2 37 37 5 0 -0.708 0.001 0.000 7.000 0.000 C7 C6 #12 C5 #11 H6 37 2 2 5 0 -0.024 0.000 0.000 12.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.438 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H8 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000 C7 C12 #18 C11 #17 C10 37 37 37 37 0 0.388 0.000 0.000 7.000 0.000 C7 C12 #18 C11 #17 H10 37 37 37 5 0 179.923 0.000 0.000 7.000 0.000 C8 C7 #13 C12 #18 C11 37 37 37 37 0 -1.105 0.003 0.000 7.000 0.000 C8 C7 #13 C12 #18 H11 37 37 37 5 0 177.920 0.009 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 -0.307 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 C12 37 37 37 37 0 1.131 0.003 0.000 7.000 0.000 C9 C10 #16 C11 #17 C12 37 37 37 37 0 0.331 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H10 37 37 37 5 0 -179.204 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.562 0.000 0.000 7.000 0.000 C10 C11 #17 C12 #18 H11 37 37 37 5 0 -178.657 0.004 0.000 7.000 0.000 C11 C10 #16 C9 #15 H8 37 37 37 5 0 179.403 0.001 0.000 7.000 0.000 C12 C7 #13 C8 #14 H7 37 37 37 5 0 -178.868 0.003 0.000 7.000 0.000 C12 C11 #17 C10 #16 H9 37 37 37 5 0 179.802 0.000 0.000 7.000 0.000 H7 C8 #14 C9 #15 H8 5 37 37 5 0 -0.148 0.000 0.000 7.000 0.000 H8 C9 #15 C10 #16 H9 5 37 37 5 0 -0.069 0.000 0.000 7.000 0.000 H9 C10 #16 C11 #17 H10 5 37 37 5 0 0.267 0.000 0.000 7.000 0.000 H10 C11 #17 C12 #18 H11 5 37 37 5 0 0.878 0.002 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.2680 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.199 36.295 68.200 -31.905 -18.177 6.081 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 O1 #1 2.737 1.378 2.391 -1.014 23.943 3.717 0.070 N3 #4 N1 #2 2.806 1.558 2.653 -1.095 4.290 3.841 0.072 N4 #5 N2 #3 2.675 3.086 4.705 -1.618 17.529 3.890 0.072 N5 #6 O1 #1 4.054 -0.054 0.019 -0.073 28.645 3.655 0.072 N5 #6 N2 #3 3.595 -0.056 0.165 -0.221 19.942 3.841 0.072 N5 #6 N3 #4 3.617 -0.066 0.130 -0.195 20.751 3.789 0.072 C1 #7 N1 #2 3.743 -0.064 0.123 -0.187 -0.401 3.914 0.070 C1 #7 N4 #5 3.642 -0.050 0.173 -0.224 -1.679 3.914 0.070 C2 #8 O1 #1 4.109 -0.053 0.022 -0.075 -19.978 3.776 0.066 C2 #8 N5 #6 4.013 -0.066 0.047 -0.113 -22.281 3.892 0.069 C3 #9 O1 #1 3.568 -0.056 0.134 -0.190 -21.970 3.776 0.066 C3 #9 C1 #7 4.223 -0.059 0.030 -0.089 2.655 3.961 0.068 C3 #9 C2 #8 2.714 3.190 4.803 -1.613 22.154 3.984 0.068 C4 #10 N3 #4 4.178 -0.059 0.028 -0.087 -23.790 3.892 0.069 C4 #10 N4 #5 3.641 -0.046 0.187 -0.233 -16.948 3.938 0.070 C4 #10 N5 #6 2.824 1.622 2.719 -1.097 -33.124 3.892 0.069 C4 #10 C2 #8 3.621 -0.029 0.224 -0.253 18.333 3.984 0.068 C5 #11 N2 #3 3.678 -0.027 0.230 -0.256 4.257 4.055 0.068 C5 #11 N4 #5 4.117 -0.067 0.056 -0.123 4.409 4.055 0.068 C5 #11 C3 #9 2.742 3.732 5.506 -1.774 -6.773 4.095 0.067 C6 #12 O1 #1 3.539 -0.020 0.215 -0.236 -5.641 3.916 0.061 C6 #12 N1 #2 2.674 4.392 6.376 -1.984 -1.304 4.055 0.068 C6 #12 N2 #3 4.069 -0.068 0.065 -0.133 -5.403 4.055 0.068 C6 #12 N4 #5 3.580 0.013 0.319 -0.306 -3.992 4.055 0.068 C7 #13 N1 #2 4.157 -0.066 0.049 -0.115 -0.224 4.055 0.068 C7 #13 C3 #9 3.631 0.005 0.298 -0.293 1.076 4.095 0.067 C7 #13 C4 #10 3.786 -0.044 0.180 -0.223 1.135 4.095 0.067 C8 #14 N5 #6 2.947 1.359 2.341 -0.981 7.741 4.015 0.066 C8 #14 C3 #9 4.202 -0.065 0.048 -0.113 -6.561 4.095 0.067 C8 #14 C5 #11 3.586 0.087 0.462 -0.375 1.393 4.193 0.068 C9 #15 N5 #6 4.299 -0.057 0.027 -0.085 7.113 4.015 0.066 C9 #15 C5 #11 4.778 -0.045 0.012 -0.058 1.399 4.193 0.068 C9 #15 C6 #12 3.786 -0.021 0.242 -0.264 -1.389 4.193 0.068 C10 #16 C6 #12 4.296 -0.066 0.050 -0.116 -1.634 4.193 0.068 C10 #16 C7 #13 2.813 3.712 5.488 -1.776 -0.371 4.193 0.068 C11 #17 C5 #11 4.371 -0.064 0.040 -0.103 1.528 4.193 0.068 C11 #17 C6 #12 3.805 -0.027 0.228 -0.255 -1.382 4.193 0.068 C11 #17 C8 #14 2.786 4.079 5.967 -1.888 1.976 4.193 0.068 C12 #18 N5 #6 3.622 -0.020 0.240 -0.260 6.318 4.015 0.066 C12 #18 C3 #9 4.726 -0.042 0.010 -0.052 -5.840 4.095 0.067 C12 #18 C4 #10 4.446 -0.055 0.023 -0.078 -6.821 4.095 0.067 C12 #18 C5 #11 3.023 1.725 2.850 -1.125 1.649 4.193 0.068 C12 #18 C9 #15 2.788 4.048 5.927 -1.879 1.974 4.193 0.068 H1 #19 O1 #1 2.387 -0.019 0.025 -0.044 -31.063 2.443 0.019 H1 #19 C1 #7 2.680 0.130 0.374 -0.244 2.226 3.276 0.033 H1 #19 C3 #9 3.293 -0.033 0.034 -0.066 16.688 3.299 0.033 H1 #19 C4 #10 2.516 0.406 0.785 -0.379 23.899 3.299 0.033 H2 #20 N5 #6 2.505 -0.017 0.023 -0.041 -24.218 2.561 0.018 H2 #20 C2 #8 3.166 -0.031 0.055 -0.086 13.598 3.299 0.033 H3 #21 N2 #3 3.375 -0.026 0.059 -0.085 0.000 3.563 0.030 H3 #21 N3 #4 2.505 0.829 1.359 -0.530 0.000 3.489 0.031 H3 #21 N4 #5 3.868 -0.024 0.010 -0.035 0.000 3.563 0.030 H4 #22 N2 #3 2.736 0.335 0.664 -0.329 0.000 3.563 0.030 H4 #22 N3 #4 3.120 -0.004 0.125 -0.129 0.000 3.489 0.031 H4 #22 H1 #19 2.711 -0.021 0.031 -0.051 0.000 2.792 0.021 H5 #23 N2 #3 2.736 0.335 0.664 -0.329 0.000 3.563 0.030 H5 #23 N3 #4 3.120 -0.004 0.125 -0.129 0.000 3.489 0.031 H5 #23 H1 #19 2.712 -0.021 0.031 -0.051 0.000 2.792 0.021 H6 #24 O1 #1 2.595 0.259 0.589 -0.331 -8.050 3.280 0.036 H6 #24 N1 #2 3.357 -0.025 0.063 -0.088 -1.096 3.563 0.030 H6 #24 N5 #6 3.402 -0.031 0.043 -0.074 -6.721 3.489 0.031 H6 #24 C3 #9 3.823 -0.025 0.014 -0.039 7.201 3.633 0.027 H6 #24 C7 #13 2.701 0.720 1.161 -0.441 0.386 3.793 0.025 H6 #24 C8 #14 3.900 -0.024 0.017 -0.041 -1.892 3.793 0.025 H6 #24 C12 #18 2.866 0.346 0.648 -0.302 -2.562 3.793 0.025 H7 #25 N5 #6 2.724 0.275 0.586 -0.311 -11.153 3.489 0.031 H7 #25 C3 #9 3.861 -0.024 0.012 -0.037 7.132 3.633 0.027 H7 #25 C5 #11 3.843 -0.024 0.021 -0.045 -1.735 3.793 0.025 H7 #25 C6 #12 2.704 0.711 1.149 -0.438 1.935 3.793 0.025 H7 #25 C10 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #25 C11 #17 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #25 C12 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #26 C7 #13 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025 H8 #26 C11 #17 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #26 C12 #18 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #26 H7 #25 2.469 0.060 0.204 -0.144 2.225 2.970 0.022 H9 #27 C7 #13 3.900 -0.024 0.017 -0.041 0.358 3.793 0.025 H9 #27 C8 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #27 C12 #18 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #27 H8 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H10 #28 C7 #13 3.418 -0.007 0.090 -0.097 0.306 3.793 0.025 H10 #28 C8 #14 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #28 C9 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #28 H9 #27 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #29 C5 #11 2.865 0.348 0.650 -0.302 -2.317 3.793 0.025 H11 #29 C6 #12 2.762 0.554 0.937 -0.382 1.895 3.793 0.025 H11 #29 C8 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H11 #29 C9 #15 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #29 C10 #16 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H11 #29 H6 #24 2.553 0.023 0.139 -0.116 2.871 2.970 0.022 H11 #29 H10 #28 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FIBLIL : 2-(P-NITROBENZOYL)TETRAHYDRO-2H-1,2-OXAZINE 9909908411 MOL halgren O E = 89.6612 G = 4.77E-07 MMFF94S New Structure Name/Conformational Index: FIBLIL RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 O1 #2 6 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 3 O2 #8 7 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 N2 #15 45 O3 #16 32 O4 #17 32 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O O1 #2 OR C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 C=ON O2 #8 O=CN C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB N2 #15 NO2 O3 #16 O2N O4 #17 O2N H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.325 O1 #2 -0.316 C1 #3 0.280 C2 #4 0.000 C3 #5 0.000 C4 #6 0.300 C5 #7 0.544 O2 #8 -0.570 C6 #9 0.086 C7 #10 -0.150 C8 #11 -0.150 C9 #12 0.133 C10 #13 -0.150 C11 #14 -0.150 N2 #15 0.907 O3 #16 -0.520 O4 #17 -0.520 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 N2 #15 0.000 O3 #16 0.000 O4 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 89.66122 Bond Stretching 2.98897 Angle Bending 8.96665 Out-of-Plane Bending 0.38152 Stretch-Bend 1.22128 Bond Torsion Rotatable Bonds 5.55120 Ring Bonds -5.42812 Total Torsion 0.12309 Nonbonded vdW Repulsion 64.86227 vdW Attraction -32.92785 Net vdW 31.93442 Electrostatic 44.04529 RMS gradient = 3.76E-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 O1 #2 10 6 0 1.414 1.410 0.004 0.005 5.982 N1 #1 C4 #6 10 1 0 1.457 1.436 0.021 0.147 4.664 N1 #1 C5 #7 10 3 0 1.376 1.369 0.007 0.021 5.829 O1 #2 C1 #3 6 1 0 1.433 1.418 0.015 0.084 5.047 C1 #3 C2 #4 1 1 0 1.525 1.508 0.017 0.082 4.258 C1 #3 H5 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #4 C3 #5 1 1 0 1.527 1.508 0.019 0.103 4.258 C2 #4 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 H8 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #5 C4 #6 1 1 0 1.523 1.508 0.015 0.068 4.258 C3 #5 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H10 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #6 H11 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #6 H12 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 O2 #8 3 7 0 1.230 1.222 0.008 0.065 12.950 C5 #7 C6 #9 3 37 1 1.485 1.457 0.028 0.246 4.488 C6 #9 C7 #10 37 37 0 1.401 1.374 0.027 0.269 5.573 C6 #9 C11 #14 37 37 0 1.402 1.374 0.028 0.307 5.573 C7 #10 C8 #11 37 37 0 1.399 1.374 0.025 0.230 5.573 C7 #10 H1 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #11 C9 #12 37 37 0 1.402 1.374 0.028 0.305 5.573 C8 #11 H2 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #12 C10 #13 37 37 0 1.402 1.374 0.028 0.287 5.573 C9 #12 N2 #15 37 45 0 1.469 1.431 0.038 0.450 4.705 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.219 5.573 C10 #13 H3 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C11 #14 H4 #21 37 5 0 1.089 1.084 0.005 0.009 5.306 N2 #15 O3 #16 45 32 0 1.239 1.233 0.006 0.025 9.420 N2 #15 O4 #17 45 32 0 1.239 1.233 0.006 0.028 9.420 TOTAL BOND STRAIN ENERGY = 2.9890 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 C4 6 10 1 0 112.820 108.865 3.955 0.393 1.179 O1 N1 #1 C5 6 10 3 0 119.917 110.133 9.784 1.877 0.960 C4 N1 #1 C5 1 10 3 0 123.519 119.600 3.919 0.269 0.821 N1 O1 #2 C1 10 6 1 0 109.181 105.317 3.864 0.527 1.656 O1 C1 #3 C2 6 1 1 0 110.131 108.133 1.998 0.086 0.992 O1 C1 #3 H5 6 1 5 0 107.668 108.577 -0.909 0.014 0.781 O1 C1 #3 H6 6 1 5 0 109.701 108.577 1.124 0.021 0.781 C2 C1 #3 H5 1 1 5 0 110.051 110.549 -0.498 0.003 0.636 C2 C1 #3 H6 1 1 5 0 111.418 110.549 0.869 0.010 0.636 H5 C1 #3 H6 5 1 5 0 107.769 108.836 -1.067 0.013 0.516 C1 C2 #4 C3 1 1 1 0 110.002 109.608 0.394 0.003 0.851 C1 C2 #4 H7 1 1 5 0 110.557 110.549 0.008 0.000 0.636 C1 C2 #4 H8 1 1 5 0 109.247 110.549 -1.302 0.024 0.636 C3 C2 #4 H7 1 1 5 0 110.465 110.549 -0.084 0.000 0.636 C3 C2 #4 H8 1 1 5 0 108.690 110.549 -1.859 0.049 0.636 H7 C2 #4 H8 5 1 5 0 107.824 108.836 -1.012 0.012 0.516 C2 C3 #5 C4 1 1 1 0 110.359 109.608 0.751 0.010 0.851 C2 C3 #5 H9 1 1 5 0 110.459 110.549 -0.090 0.000 0.636 C2 C3 #5 H10 1 1 5 0 108.932 110.549 -1.617 0.037 0.636 C4 C3 #5 H9 1 1 5 0 110.414 110.549 -0.135 0.000 0.636 C4 C3 #5 H10 1 1 5 0 109.289 110.549 -1.260 0.022 0.636 H9 C3 #5 H10 5 1 5 0 107.319 108.836 -1.517 0.026 0.516 N1 C4 #6 C3 10 1 1 0 110.429 109.960 0.469 0.005 1.050 N1 C4 #6 H11 10 1 5 0 110.109 107.646 2.463 0.097 0.740 N1 C4 #6 H12 10 1 5 0 107.362 107.646 -0.284 0.001 0.740 C3 C4 #6 H11 1 1 5 0 110.447 110.549 -0.102 0.000 0.636 C3 C4 #6 H12 1 1 5 0 110.689 110.549 0.140 0.000 0.636 H11 C4 #6 H12 5 1 5 0 107.721 108.836 -1.115 0.014 0.516 N1 C5 #7 O2 10 3 7 0 123.441 127.152 -3.711 0.281 0.907 N1 C5 #7 C6 10 3 37 1 118.880 112.495 6.385 0.940 1.101 O2 C5 #7 C6 7 3 37 1 117.676 119.968 -2.292 0.086 0.734 C5 C6 #9 C7 3 37 37 1 121.816 114.475 7.341 0.894 0.798 C5 C6 #9 C11 3 37 37 1 118.178 114.475 3.703 0.234 0.798 C7 C6 #9 C11 37 37 37 0 119.926 119.977 -0.051 0.000 0.669 C6 C7 #10 C8 37 37 37 0 120.128 119.977 0.151 0.000 0.669 C6 C7 #10 H1 37 37 5 0 120.466 120.571 -0.105 0.000 0.563 C8 C7 #10 H1 37 37 5 0 119.401 120.571 -1.170 0.017 0.563 C7 C8 #11 C9 37 37 37 0 119.584 119.977 -0.393 0.002 0.669 C7 C8 #11 H2 37 37 5 0 119.117 120.571 -1.454 0.026 0.563 C9 C8 #11 H2 37 37 5 0 121.299 120.571 0.728 0.007 0.563 C8 C9 #12 C10 37 37 37 0 120.617 119.977 0.640 0.006 0.669 C8 C9 #12 N2 37 37 45 0 119.669 112.337 7.332 1.246 1.114 C10 C9 #12 N2 37 37 45 0 119.713 112.337 7.376 1.260 1.114 C9 C10 #13 C11 37 37 37 0 119.424 119.977 -0.553 0.005 0.669 C9 C10 #13 H3 37 37 5 0 121.459 120.571 0.888 0.010 0.563 C11 C10 #13 H3 37 37 5 0 119.116 120.571 -1.455 0.026 0.563 C6 C11 #14 C10 37 37 37 0 120.294 119.977 0.317 0.001 0.669 C6 C11 #14 H4 37 37 5 0 119.918 120.571 -0.653 0.005 0.563 C10 C11 #14 H4 37 37 5 0 119.788 120.571 -0.783 0.008 0.563 C9 N2 #15 O3 37 45 32 0 117.754 117.857 -0.103 0.000 1.298 C9 N2 #15 O4 37 45 32 0 117.673 117.857 -0.184 0.001 1.298 O3 N2 #15 O4 32 45 32 0 124.573 128.036 -3.463 0.395 1.467 TOTAL ANGLE STRAIN ENERGY = 8.9667 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 C4 6 10 1 0 112.820 3.955 0.004 0.013 0.374 C4 N1 #1 O1 1 10 6 0 112.820 3.955 0.021 -0.005 -0.024 O1 N1 #1 C5 6 10 3 0 119.917 9.784 0.004 0.044 0.513 C5 N1 #1 O1 3 10 6 0 119.917 9.784 0.007 0.087 0.497 C4 N1 #1 C5 1 10 3 0 123.519 3.919 0.021 -0.004 -0.021 C5 N1 #1 C4 3 10 1 0 123.519 3.919 0.007 0.024 0.340 N1 O1 #2 C1 10 6 1 0 109.181 3.864 0.004 0.010 0.300 C1 O1 #2 N1 1 6 10 0 109.181 3.864 0.015 0.045 0.300 O1 C1 #3 C2 6 1 1 0 110.131 1.998 0.015 0.032 0.417 C2 C1 #3 O1 1 1 6 0 110.131 1.998 0.017 0.014 0.173 O1 C1 #3 H5 6 1 5 0 107.668 -0.909 0.015 -0.015 0.436 H5 C1 #3 O1 5 1 6 0 107.668 -0.909 0.001 0.000 0.013 O1 C1 #3 H6 6 1 5 0 109.701 1.124 0.015 0.019 0.436 H6 C1 #3 O1 5 1 6 0 109.701 1.124 0.003 0.000 0.013 C2 C1 #3 H5 1 1 5 0 110.051 -0.498 0.017 -0.005 0.227 H5 C1 #3 C2 5 1 1 0 110.051 -0.498 0.001 0.000 0.070 C2 C1 #3 H6 1 1 5 0 111.418 0.869 0.017 0.008 0.227 H6 C1 #3 C2 5 1 1 0 111.418 0.869 0.003 0.001 0.070 H5 C1 #3 H6 5 1 5 0 107.769 -1.067 0.001 0.000 0.115 H6 C1 #3 H5 5 1 5 0 107.769 -1.067 0.003 -0.001 0.115 C1 C2 #4 C3 1 1 1 0 110.002 0.394 0.017 0.003 0.206 C3 C2 #4 C1 1 1 1 0 110.002 0.394 0.019 0.004 0.206 C1 C2 #4 H7 1 1 5 0 110.557 0.008 0.017 0.000 0.227 H7 C2 #4 C1 5 1 1 0 110.557 0.008 0.002 0.000 0.070 C1 C2 #4 H8 1 1 5 0 109.247 -1.302 0.017 -0.012 0.227 H8 C2 #4 C1 5 1 1 0 109.247 -1.302 0.004 -0.001 0.070 C3 C2 #4 H7 1 1 5 0 110.465 -0.084 0.019 -0.001 0.227 H7 C2 #4 C3 5 1 1 0 110.465 -0.084 0.002 0.000 0.070 C3 C2 #4 H8 1 1 5 0 108.690 -1.859 0.019 -0.020 0.227 H8 C2 #4 C3 5 1 1 0 108.690 -1.859 0.004 -0.001 0.070 H7 C2 #4 H8 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115 H8 C2 #4 H7 5 1 5 0 107.824 -1.012 0.004 -0.001 0.115 C2 C3 #5 C4 1 1 1 0 110.359 0.751 0.019 0.007 0.206 C4 C3 #5 C2 1 1 1 0 110.359 0.751 0.015 0.006 0.206 C2 C3 #5 H9 1 1 5 0 110.459 -0.090 0.019 -0.001 0.227 H9 C3 #5 C2 5 1 1 0 110.459 -0.090 0.002 0.000 0.070 C2 C3 #5 H10 1 1 5 0 108.932 -1.617 0.019 -0.017 0.227 H10 C3 #5 C2 5 1 1 0 108.932 -1.617 0.004 -0.001 0.070 C4 C3 #5 H9 1 1 5 0 110.414 -0.135 0.015 -0.001 0.227 H9 C3 #5 C4 5 1 1 0 110.414 -0.135 0.002 0.000 0.070 C4 C3 #5 H10 1 1 5 0 109.289 -1.260 0.015 -0.011 0.227 H10 C3 #5 C4 5 1 1 0 109.289 -1.260 0.004 -0.001 0.070 H9 C3 #5 H10 5 1 5 0 107.319 -1.517 0.002 -0.001 0.115 H10 C3 #5 H9 5 1 5 0 107.319 -1.517 0.004 -0.002 0.115 N1 C4 #6 C3 10 1 1 0 110.429 0.469 0.021 0.009 0.338 C3 C4 #6 N1 1 1 10 0 110.429 0.469 0.015 0.003 0.187 N1 C4 #6 H11 10 1 5 0 110.109 2.463 0.021 0.035 0.261 H11 C4 #6 N1 5 1 10 0 110.109 2.463 0.002 0.000 0.043 N1 C4 #6 H12 10 1 5 0 107.362 -0.284 0.021 -0.004 0.261 H12 C4 #6 N1 5 1 10 0 107.362 -0.284 0.003 0.000 0.043 C3 C4 #6 H11 1 1 5 0 110.447 -0.102 0.015 -0.001 0.227 H11 C4 #6 C3 5 1 1 0 110.447 -0.102 0.002 0.000 0.070 C3 C4 #6 H12 1 1 5 0 110.689 0.140 0.015 0.001 0.227 H12 C4 #6 C3 5 1 1 0 110.689 0.140 0.003 0.000 0.070 H11 C4 #6 H12 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115 H12 C4 #6 H11 5 1 5 0 107.721 -1.115 0.003 -0.001 0.115 N1 C5 #7 O2 10 3 7 0 123.441 -3.711 0.007 -0.023 0.353 O2 C5 #7 N1 7 3 10 0 123.441 -3.711 0.008 -0.060 0.771 N1 C5 #7 C6 10 3 37 2 118.880 6.385 0.007 0.034 0.300 C6 C5 #7 N1 37 3 10 2 118.880 6.385 0.028 0.137 0.300 O2 C5 #7 C6 7 3 37 2 117.676 -2.292 0.008 -0.034 0.707 C6 C5 #7 O2 37 3 7 2 117.676 -2.292 0.028 -0.001 0.007 C5 C6 #9 C7 3 37 37 1 121.816 7.341 0.028 0.094 0.179 C7 C6 #9 C5 37 37 3 1 121.816 7.341 0.027 0.106 0.217 C5 C6 #9 C11 3 37 37 1 118.178 3.703 0.028 0.047 0.179 C11 C6 #9 C5 37 37 3 1 118.178 3.703 0.028 0.057 0.217 C7 C6 #9 C11 37 37 37 0 119.926 -0.051 0.027 0.001 -0.411 C11 C6 #9 C7 37 37 37 0 119.926 -0.051 0.028 0.001 -0.411 C6 C7 #10 C8 37 37 37 0 120.128 0.151 0.027 -0.004 -0.411 C8 C7 #10 C6 37 37 37 0 120.128 0.151 0.025 -0.004 -0.411 C6 C7 #10 H1 37 37 5 0 120.466 -0.105 0.027 -0.002 0.250 H1 C7 #10 C6 5 37 37 0 120.466 -0.105 0.002 0.000 0.279 C8 C7 #10 H1 37 37 5 0 119.401 -1.170 0.025 -0.018 0.250 H1 C7 #10 C8 5 37 37 0 119.401 -1.170 0.002 -0.002 0.279 C7 C8 #11 C9 37 37 37 0 119.584 -0.393 0.025 0.010 -0.411 C9 C8 #11 C7 37 37 37 0 119.584 -0.393 0.028 0.012 -0.411 C7 C8 #11 H2 37 37 5 0 119.117 -1.454 0.025 -0.022 0.250 H2 C8 #11 C7 5 37 37 0 119.117 -1.454 0.004 -0.004 0.279 C9 C8 #11 H2 37 37 5 0 121.299 0.728 0.028 0.013 0.250 H2 C8 #11 C9 5 37 37 0 121.299 0.728 0.004 0.002 0.279 C8 C9 #12 C10 37 37 37 0 120.617 0.640 0.028 -0.019 -0.411 C10 C9 #12 C8 37 37 37 0 120.617 0.640 0.028 -0.018 -0.411 C8 C9 #12 N2 37 37 45 0 119.669 7.332 0.028 0.157 0.300 N2 C9 #12 C8 45 37 37 0 119.669 7.332 0.038 0.209 0.300 C10 C9 #12 N2 37 37 45 0 119.713 7.376 0.028 0.153 0.300 N2 C9 #12 C10 45 37 37 0 119.713 7.376 0.038 0.210 0.300 C9 C10 #13 C11 37 37 37 0 119.424 -0.553 0.028 0.016 -0.411 C11 C10 #13 C9 37 37 37 0 119.424 -0.553 0.024 0.014 -0.411 C9 C10 #13 H3 37 37 5 0 121.459 0.888 0.028 0.015 0.250 H3 C10 #13 C9 5 37 37 0 121.459 0.888 0.004 0.003 0.279 C11 C10 #13 H3 37 37 5 0 119.116 -1.455 0.024 -0.022 0.250 H3 C10 #13 C11 5 37 37 0 119.116 -1.455 0.004 -0.004 0.279 C6 C11 #14 C10 37 37 37 0 120.294 0.317 0.028 -0.009 -0.411 C10 C11 #14 C6 37 37 37 0 120.294 0.317 0.024 -0.008 -0.411 C6 C11 #14 H4 37 37 5 0 119.918 -0.653 0.028 -0.012 0.250 H4 C11 #14 C6 5 37 37 0 119.918 -0.653 0.005 -0.002 0.279 C10 C11 #14 H4 37 37 5 0 119.788 -0.783 0.024 -0.012 0.250 H4 C11 #14 C10 5 37 37 0 119.788 -0.783 0.005 -0.003 0.279 C9 N2 #15 O3 37 45 32 0 117.754 -0.103 0.038 -0.003 0.300 O3 N2 #15 C9 32 45 37 0 117.754 -0.103 0.006 0.000 0.300 C9 N2 #15 O4 37 45 32 0 117.673 -0.184 0.038 -0.005 0.300 O4 N2 #15 C9 32 45 37 0 117.673 -0.184 0.006 -0.001 0.300 O3 N2 #15 O4 32 45 32 0 124.573 -3.463 0.006 -0.016 0.300 O4 N2 #15 O3 32 45 32 0 124.573 -3.463 0.006 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2213 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C4 C5 #7 6 10 1 3 -18.130 0.108 0.015 O1 N1 C5 C4 #6 6 10 3 1 19.324 0.123 0.015 C4 N1 C5 O1 #2 1 10 3 6 -20.123 0.133 0.015 N1 C5 O2 C6 #9 10 3 7 37 -0.580 0.001 0.116 N1 C5 C6 O2 #8 10 3 37 7 0.553 0.001 0.116 O2 C5 C6 N1 #1 7 3 37 10 -0.546 0.001 0.116 C5 C6 C7 C11 #14 3 37 37 37 -2.873 0.005 0.027 C5 C6 C11 C7 #10 3 37 37 37 2.769 0.005 0.027 C7 C6 C11 C5 #7 37 37 37 3 -2.817 0.005 0.027 C6 C7 C8 H1 #18 37 37 37 5 0.681 0.000 0.015 C6 C7 H1 C8 #11 37 37 5 37 -0.684 0.000 0.015 C8 C7 H1 C6 #9 37 37 5 37 0.676 0.000 0.015 C7 C8 C9 H2 #19 37 37 37 5 0.326 0.000 0.015 C7 C8 H2 C9 #12 37 37 5 37 -0.324 0.000 0.015 C9 C8 H2 C7 #10 37 37 5 37 0.331 0.000 0.015 C8 C9 C10 N2 #15 37 37 37 45 0.349 0.000 0.035 C8 C9 N2 C10 #13 37 37 45 37 -0.345 0.000 0.035 C10 C9 N2 C8 #11 37 37 45 37 0.346 0.000 0.035 C9 C10 C11 H3 #20 37 37 37 5 0.261 0.000 0.015 C9 C10 H3 C11 #14 37 37 5 37 -0.267 0.000 0.015 C11 C10 H3 C9 #12 37 37 5 37 0.260 0.000 0.015 C6 C11 C10 H4 #21 37 37 37 5 0.000 0.000 0.015 C6 C11 H4 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C11 H4 C6 #9 37 37 5 37 0.000 0.000 0.015 C9 N2 O3 O4 #17 37 45 32 32 -0.079 0.000 0.150 C9 N2 O4 O3 #16 37 45 32 32 0.078 0.000 0.150 O3 N2 O4 C9 #12 32 45 32 37 -0.084 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3815 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 O1 #2 C1 #3 C2 10 6 1 1 0 -63.054 0.001 0.000 0.000 0.200 N1 O1 #2 C1 #3 H5 10 6 1 5 0 176.946 0.001 0.000 0.000 0.200 N1 O1 #2 C1 #3 H6 10 6 1 5 0 59.928 0.000 0.000 0.000 0.200 N1 C4 #6 C3 #5 C2 10 1 1 1 0 49.983 0.020 0.000 0.000 0.300 N1 C4 #6 C3 #5 H9 10 1 1 5 0 172.388 0.016 0.000 0.000 0.418 N1 C4 #6 C3 #5 H10 10 1 1 5 0 -69.787 0.027 0.000 0.000 0.418 N1 C5 #7 C6 #9 C7 10 3 37 37 1 47.696 1.367 0.000 2.500 0.000 N1 C5 #7 C6 #9 C11 10 3 37 37 1 -135.563 1.225 0.000 2.500 0.000 O1 N1 #1 C4 #6 C3 6 10 1 1 0 -58.045 -0.271 0.000 -0.379 0.565 O1 N1 #1 C4 #6 H11 6 10 1 5 0 179.722 0.000 0.000 0.688 0.665 O1 N1 #1 C4 #6 H12 6 10 1 5 0 62.716 0.547 0.000 0.688 0.665 O1 N1 #1 C5 #7 O2 6 10 3 7 0 -164.932 0.507 1.234 8.372 -0.539 O1 N1 #1 C5 #7 C6 6 10 3 37 2 14.405 0.371 0.000 6.000 0.000 O1 C1 #3 C2 #4 C3 6 1 1 1 0 56.733 0.699 -0.688 1.757 0.477 O1 C1 #3 C2 #4 H7 6 1 1 5 0 179.002 0.000 -0.654 1.072 0.279 O1 C1 #3 C2 #4 H8 6 1 1 5 0 -62.495 0.367 -0.654 1.072 0.279 C1 O1 #2 N1 #1 C4 1 6 10 1 0 64.878 1.248 1.200 0.500 -1.000 C1 O1 #2 N1 #1 C5 1 6 10 3 0 -136.162 -0.424 1.200 0.500 -1.000 C1 C2 #4 C3 #5 C4 1 1 1 1 0 -49.749 0.505 0.103 0.681 0.332 C1 C2 #4 C3 #5 H9 1 1 1 5 0 -172.128 0.002 0.639 -0.630 0.264 C1 C2 #4 C3 #5 H10 1 1 1 5 0 70.236 -0.112 0.639 -0.630 0.264 C2 C3 #5 C4 #6 H11 1 1 1 5 0 172.017 0.002 0.639 -0.630 0.264 C2 C3 #5 C4 #6 H12 1 1 1 5 0 -68.771 -0.099 0.639 -0.630 0.264 C3 C2 #4 C1 #3 H5 1 1 1 5 0 175.282 0.001 0.639 -0.630 0.264 C3 C2 #4 C1 #3 H6 1 1 1 5 0 -65.237 -0.061 0.639 -0.630 0.264 C3 C4 #6 N1 #1 C5 1 1 10 3 0 143.871 0.654 -0.884 0.578 0.818 C4 N1 #1 C5 #7 O2 1 10 3 7 0 -8.318 -0.358 -0.491 6.218 0.000 C4 N1 #1 C5 #7 C6 1 10 3 37 2 171.020 0.146 0.000 6.000 0.000 C4 C3 #5 C2 #4 H7 1 1 1 5 0 -172.072 0.002 0.639 -0.630 0.264 C4 C3 #5 C2 #4 H8 1 1 1 5 0 69.819 -0.108 0.639 -0.630 0.264 C5 N1 #1 C4 #6 H11 3 10 1 5 0 21.638 -2.092 -2.334 1.517 -0.065 C5 N1 #1 C4 #6 H12 3 10 1 5 0 -95.368 0.404 -2.334 1.517 -0.065 C5 C6 #9 C7 #10 C8 3 37 37 37 0 178.535 0.005 0.000 7.000 0.000 C5 C6 #9 C7 #10 H1 3 37 37 5 0 -0.675 0.001 0.000 7.000 0.000 C5 C6 #9 C11 #14 C10 3 37 37 37 0 -178.659 0.004 0.000 7.000 0.000 C5 C6 #9 C11 #14 H4 3 37 37 5 0 1.333 0.004 0.000 7.000 0.000 O2 C5 #7 C6 #9 C7 7 3 37 37 1 -132.928 1.210 0.000 2.256 0.000 O2 C5 #7 C6 #9 C11 7 3 37 37 1 43.813 1.081 0.000 2.256 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.716 0.001 0.000 7.000 0.000 C6 C7 #10 C8 #11 H2 37 37 37 5 0 179.657 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 C9 37 37 37 37 0 0.720 0.001 0.000 7.000 0.000 C6 C11 #14 C10 #13 H3 37 37 37 5 0 -179.579 0.000 0.000 7.000 0.000 C7 C6 #9 C11 #14 C10 37 37 37 37 0 -1.855 0.007 0.000 7.000 0.000 C7 C6 #9 C11 #14 H4 37 37 37 5 0 178.137 0.007 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.423 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 N2 37 37 37 45 0 179.978 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 C11 37 37 37 37 0 1.850 0.007 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 0.421 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H3 37 37 37 5 0 -179.273 0.001 0.000 7.000 0.000 C8 C9 #12 N2 #15 O3 37 37 45 32 0 -179.561 0.000 0.000 1.800 0.000 C8 C9 #12 N2 #15 O4 37 37 45 32 0 0.351 0.000 0.000 1.800 0.000 C9 C8 #11 C7 #10 H1 37 37 37 5 0 178.502 0.005 0.000 7.000 0.000 C9 C10 #13 C11 #14 H4 37 37 37 5 0 -179.272 0.001 0.000 7.000 0.000 C10 C9 #12 C8 #11 H2 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000 C10 C9 #12 N2 #15 O3 37 37 45 32 0 0.837 0.000 0.000 1.800 0.000 C10 C9 #12 N2 #15 O4 37 37 45 32 0 -179.252 0.000 0.000 1.800 0.000 C11 C6 #9 C7 #10 H1 37 37 37 5 0 -177.359 0.015 0.000 7.000 0.000 C11 C10 #13 C9 #12 N2 37 37 37 45 0 -179.981 0.000 0.000 7.000 0.000 N2 C9 #12 C8 #11 H2 45 37 37 5 0 -0.403 0.000 0.000 7.000 0.000 N2 C9 #12 C10 #13 H3 45 37 37 5 0 0.326 0.000 0.000 7.000 0.000 H1 C7 #10 C8 #11 H2 5 37 37 5 0 -1.125 0.003 0.000 7.000 0.000 H3 C10 #13 C11 #14 H4 5 37 37 5 0 0.429 0.000 0.000 7.000 0.000 H5 C1 #3 C2 #4 H7 5 1 1 5 0 -62.450 -0.881 0.284 -1.386 0.314 H5 C1 #3 C2 #4 H8 5 1 1 5 0 56.053 -0.729 0.284 -1.386 0.314 H6 C1 #3 C2 #4 H7 5 1 1 5 0 57.032 -0.754 0.284 -1.386 0.314 H6 C1 #3 C2 #4 H8 5 1 1 5 0 175.535 -0.004 0.284 -1.386 0.314 H7 C2 #4 C3 #5 H9 5 1 1 5 0 65.548 -0.941 0.284 -1.386 0.314 H7 C2 #4 C3 #5 H10 5 1 1 5 0 -52.087 -0.620 0.284 -1.386 0.314 H8 C2 #4 C3 #5 H9 5 1 1 5 0 -52.560 -0.634 0.284 -1.386 0.314 H8 C2 #4 C3 #5 H10 5 1 1 5 0 -170.196 -0.018 0.284 -1.386 0.314 H9 C3 #5 C4 #6 H11 5 1 1 5 0 -65.577 -0.942 0.284 -1.386 0.314 H9 C3 #5 C4 #6 H12 5 1 1 5 0 53.634 -0.664 0.284 -1.386 0.314 H10 C3 #5 C4 #6 H11 5 1 1 5 0 52.248 -0.625 0.284 -1.386 0.314 H10 C3 #5 C4 #6 H12 5 1 1 5 0 171.459 -0.014 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.1231 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 81.531 31.934 64.862 -32.928 44.045 5.551 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.823 1.767 2.922 -1.156 0.000 3.914 0.070 C3 #5 O1 #2 2.864 0.892 1.699 -0.807 0.000 3.771 0.068 C4 #6 C1 #3 2.845 1.679 2.787 -1.109 7.229 3.938 0.068 C5 #7 C1 #3 3.492 0.015 0.323 -0.308 10.706 3.961 0.068 C5 #7 C2 #4 4.184 -0.061 0.033 -0.095 0.000 3.961 0.068 C5 #7 C3 #5 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068 O2 #8 O1 #2 3.549 -0.076 0.070 -0.146 12.444 3.526 0.076 O2 #8 C3 #5 4.172 -0.049 0.016 -0.066 0.000 3.747 0.067 O2 #8 C4 #6 2.870 0.779 1.528 -0.749 -14.591 3.747 0.067 C6 #9 O1 #2 2.817 1.728 2.816 -1.088 -2.362 3.936 0.063 C6 #9 C1 #3 3.930 -0.063 0.105 -0.169 2.014 4.075 0.067 C6 #9 C4 #6 3.833 -0.054 0.144 -0.198 1.659 4.075 0.067 C7 #10 N1 #1 3.046 1.034 1.899 -0.865 3.916 4.055 0.068 C7 #10 O1 #2 2.957 0.956 1.755 -0.799 5.227 3.936 0.063 C7 #10 C1 #3 3.680 -0.021 0.237 -0.259 -3.739 4.075 0.067 C7 #10 C4 #6 4.490 -0.052 0.019 -0.070 -3.293 4.075 0.067 C7 #10 O2 #8 3.491 -0.003 0.254 -0.258 6.014 3.916 0.061 C8 #11 N1 #1 4.397 -0.056 0.024 -0.080 3.636 4.055 0.068 C8 #11 O1 #2 4.118 -0.058 0.035 -0.093 3.771 3.936 0.063 C8 #11 C5 #7 3.799 -0.047 0.172 -0.218 -5.277 4.095 0.067 C9 #12 C5 #7 4.278 -0.062 0.038 -0.100 5.549 4.095 0.067 C9 #12 C6 #9 2.794 3.971 5.826 -1.855 1.004 4.193 0.068 C10 #13 C5 #7 3.771 -0.041 0.188 -0.229 -5.316 4.095 0.067 C10 #13 O2 #8 4.209 -0.052 0.024 -0.076 6.666 3.916 0.061 C10 #13 C7 #10 2.807 3.800 5.603 -1.803 1.962 4.193 0.068 C11 #14 N1 #1 3.608 -0.001 0.290 -0.291 3.315 4.055 0.068 C11 #14 O1 #2 3.941 -0.063 0.062 -0.124 3.938 3.936 0.063 C11 #14 O2 #8 2.857 1.339 2.273 -0.934 7.324 3.916 0.061 C11 #14 C8 #11 2.803 3.855 5.674 -1.820 1.964 4.193 0.068 N2 #15 C6 #9 4.263 -0.066 0.044 -0.110 6.020 4.115 0.069 N2 #15 C7 #10 3.764 -0.036 0.212 -0.248 -8.885 4.115 0.069 N2 #15 C11 #14 3.761 -0.036 0.213 -0.249 -8.890 4.115 0.069 O3 #16 C8 #11 3.587 -0.025 0.218 -0.243 5.341 3.955 0.064 O3 #16 C10 #13 2.743 2.512 3.877 -1.365 6.955 3.955 0.064 O3 #16 C11 #14 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 O4 #17 C7 #10 4.139 -0.060 0.036 -0.096 6.183 3.955 0.064 O4 #17 C8 #11 2.741 2.530 3.902 -1.371 6.960 3.955 0.064 O4 #17 C10 #13 3.586 -0.025 0.219 -0.244 5.342 3.955 0.064 H1 #18 N1 #1 2.873 0.154 0.395 -0.241 -5.532 3.563 0.030 H1 #18 O1 #2 2.699 0.161 0.434 -0.273 -5.716 3.325 0.035 H1 #18 C1 #3 3.009 0.068 0.248 -0.180 4.559 3.599 0.028 H1 #18 C5 #7 2.754 0.371 0.702 -0.330 7.246 3.633 0.027 H1 #18 C9 #12 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025 H1 #18 C10 #13 3.893 -0.024 0.018 -0.041 -1.895 3.793 0.025 H1 #18 C11 #14 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H2 #19 C6 #9 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H2 #19 C10 #13 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H2 #19 C11 #14 3.891 -0.024 0.018 -0.042 -1.896 3.793 0.025 H2 #19 N2 #15 2.717 0.505 0.891 -0.386 12.246 3.667 0.028 H2 #19 O4 #17 2.457 0.760 1.290 -0.530 -10.332 3.368 0.034 H2 #19 H1 #18 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H3 #20 C6 #9 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H3 #20 C7 #10 3.895 -0.024 0.017 -0.041 -1.894 3.793 0.025 H3 #20 C8 #11 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025 H3 #20 N2 #15 2.720 0.499 0.882 -0.384 12.233 3.667 0.028 H3 #20 O3 #16 2.463 0.739 1.262 -0.522 -10.309 3.368 0.034 H4 #21 N1 #1 3.848 -0.025 0.011 -0.036 -4.148 3.563 0.030 H4 #21 C5 #7 2.672 0.548 0.949 -0.400 7.463 3.633 0.027 H4 #21 O2 #8 2.662 0.166 0.446 -0.280 -10.468 3.280 0.036 H4 #21 C7 #10 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #21 C8 #11 3.891 -0.024 0.018 -0.042 -1.896 3.793 0.025 H4 #21 C9 #12 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025 H4 #21 H3 #20 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 H5 #22 N1 #1 3.259 -0.016 0.091 -0.106 0.000 3.563 0.030 H5 #22 C3 #5 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H5 #22 C4 #6 3.839 -0.025 0.012 -0.037 0.000 3.599 0.028 H5 #22 C7 #10 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #23 N1 #1 2.571 0.748 1.239 -0.491 0.000 3.563 0.030 H6 #23 C3 #5 2.804 0.256 0.539 -0.283 0.000 3.599 0.028 H6 #23 C4 #6 3.238 -0.007 0.105 -0.112 0.000 3.599 0.028 H6 #23 C5 #7 3.512 -0.026 0.042 -0.069 0.000 3.633 0.027 H6 #23 C6 #9 3.855 -0.024 0.020 -0.044 0.000 3.793 0.025 H6 #23 C7 #10 3.363 0.002 0.109 -0.108 0.000 3.793 0.025 H6 #23 H1 #18 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H7 #24 N1 #1 3.800 -0.026 0.013 -0.039 0.000 3.563 0.030 H7 #24 O1 #2 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 H7 #24 C4 #6 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H7 #24 H5 #22 2.520 0.035 0.161 -0.126 0.000 2.970 0.022 H7 #24 H6 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H8 #25 N1 #1 3.259 -0.015 0.091 -0.106 0.000 3.563 0.030 H8 #25 O1 #2 2.694 0.167 0.443 -0.277 0.000 3.325 0.035 H8 #25 C4 #6 2.810 0.248 0.528 -0.280 0.000 3.599 0.028 H8 #25 H5 #22 2.461 0.065 0.212 -0.147 0.000 2.970 0.022 H8 #25 H6 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #26 N1 #1 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030 H9 #26 C1 #3 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H9 #26 H7 #24 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H9 #26 H8 #25 2.439 0.079 0.234 -0.155 0.000 2.970 0.022 H10 #27 N1 #1 2.774 0.275 0.576 -0.302 0.000 3.563 0.030 H10 #27 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035 H10 #27 C1 #3 2.811 0.246 0.524 -0.278 0.000 3.599 0.028 H10 #27 C5 #7 3.806 -0.025 0.015 -0.040 0.000 3.633 0.027 H10 #27 H6 #23 2.674 -0.006 0.080 -0.085 0.000 2.970 0.022 H10 #27 H7 #24 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H10 #27 H8 #25 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #28 O1 #2 3.333 -0.035 0.034 -0.070 0.000 3.325 0.035 H11 #28 C1 #3 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H11 #28 C2 #4 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H11 #28 C5 #7 2.628 0.670 1.115 -0.445 0.000 3.633 0.027 H11 #28 O2 #8 2.508 0.434 0.846 -0.412 0.000 3.280 0.036 H11 #28 H9 #26 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H11 #28 H10 #27 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H12 #29 O1 #2 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H12 #29 C1 #3 3.283 -0.014 0.089 -0.102 0.000 3.599 0.028 H12 #29 C2 #4 2.828 0.224 0.492 -0.268 0.000 3.599 0.028 H12 #29 C5 #7 3.018 0.078 0.261 -0.183 0.000 3.633 0.027 H12 #29 O2 #8 3.366 -0.035 0.026 -0.061 0.000 3.280 0.036 H12 #29 H8 #25 2.694 -0.008 0.073 -0.082 0.000 2.970 0.022 H12 #29 H9 #26 2.472 0.058 0.201 -0.142 0.000 2.970 0.022 H12 #29 H10 #27 3.064 -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: FIHXID : (Z)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE MONOHYDRATE 9909908411 MOL halgren O E = -37.4804 G = 3.70E-07 MMFF94S New Structure Name/Conformational Index: FIHXID RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 O5 #6 6 N1 #7 10 N2 #8 10 C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1 C5 #13 3 C6 #14 1 C7 #15 2 C8 #16 1 C9 #17 2 C10 #18 2 C11 #19 2 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 28 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 21 H13 #32 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OR O2 #3 O=CN O3 #4 OR O4 #5 O=CN O5 #6 OR N1 #7 NC=O N2 #8 NC=O C1 #9 CR C2 #10 CONN C3 #11 CR C4 #12 CR C5 #13 C=ON C6 #14 CR C7 #15 C=C C8 #16 CR C9 #17 C=C C10 #18 C=C C11 #19 C=C H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HNCO H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HOR H13 #32 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 O1 #2 -0.560 O2 #3 -0.570 O3 #4 -0.680 O4 #5 -0.570 O5 #6 -0.680 N1 #7 -0.469 N2 #8 -0.490 C1 #9 0.580 C2 #10 0.690 C3 #11 0.000 C4 #12 0.280 C5 #13 0.616 C6 #14 0.280 C7 #15 0.014 C8 #16 0.280 C9 #17 -0.041 C10 #18 -0.150 C11 #19 -0.040 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.370 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.400 H13 #32 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -37.48035 Bond Stretching 2.05520 Angle Bending 9.58069 Out-of-Plane Bending 0.03026 Stretch-Bend 0.32893 Bond Torsion Rotatable Bonds 4.59709 Ring Bonds 9.38552 Total Torsion 13.98261 Nonbonded vdW Repulsion 60.75069 vdW Attraction -36.95772 Net vdW 23.79297 Electrostatic -87.25099 RMS gradient = 3.11E-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 C11 #19 13 2 0 1.854 1.854 0.000 0.000 3.413 O1 #2 C1 #9 6 1 0 1.439 1.418 0.021 0.151 5.047 O1 #2 C6 #14 6 1 0 1.450 1.418 0.032 0.352 5.047 O2 #3 C2 #10 7 3 0 1.229 1.222 0.007 0.045 12.950 O3 #4 C4 #12 6 1 0 1.431 1.418 0.013 0.062 5.047 O3 #4 H12 #31 6 21 0 0.974 0.972 0.002 0.003 7.794 O4 #5 C5 #13 7 3 0 1.228 1.222 0.006 0.031 12.950 O5 #6 C8 #16 6 1 0 1.426 1.418 0.008 0.021 5.047 O5 #6 H13 #32 6 21 0 0.975 0.972 0.003 0.004 7.794 N1 #7 C1 #9 10 1 0 1.460 1.436 0.024 0.182 4.664 N1 #7 C2 #10 10 3 0 1.387 1.369 0.018 0.136 5.829 N1 #7 C9 #17 10 2 0 1.383 1.362 0.021 0.186 6.329 N2 #8 C2 #10 10 3 0 1.368 1.369 -0.001 0.001 5.829 N2 #8 C5 #13 10 3 0 1.365 1.369 -0.004 0.007 5.829 N2 #8 H7 #26 10 28 0 1.008 1.015 -0.007 0.026 6.663 C1 #9 C3 #11 1 1 0 1.522 1.508 0.014 0.062 4.258 C1 #9 H4 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #11 C4 #12 1 1 0 1.509 1.508 0.001 0.000 4.258 C3 #11 H5 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #11 H6 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 C6 #14 1 1 0 1.532 1.508 0.024 0.171 4.258 C4 #12 H8 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #13 C7 #15 3 2 1 1.492 1.468 0.024 0.183 4.565 C6 #14 C8 #16 1 1 0 1.530 1.508 0.022 0.140 4.258 C6 #14 H9 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 C9 #17 2 2 0 1.341 1.333 0.008 0.044 9.505 C7 #15 C10 #18 2 2 1 1.452 1.430 0.022 0.176 5.310 C8 #16 H10 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H11 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #17 H1 #20 2 5 0 1.085 1.083 0.002 0.002 5.170 C10 #18 C11 #19 2 2 0 1.340 1.333 0.007 0.029 9.505 C10 #18 H2 #21 2 5 0 1.091 1.083 0.008 0.021 5.170 C11 #19 H3 #22 2 5 0 1.085 1.083 0.002 0.002 5.170 TOTAL BOND STRAIN ENERGY = 2.0552 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #2 C6 1 6 1 0 107.645 106.926 0.719 0.014 1.197 C4 O3 #4 H12 1 6 21 0 107.609 106.503 1.106 0.021 0.793 C8 O5 #6 H13 1 6 21 0 106.358 106.503 -0.145 0.000 0.793 C1 N1 #7 C2 1 10 3 0 116.725 119.600 -2.875 0.152 0.821 C1 N1 #7 C9 1 10 2 0 121.751 118.916 2.835 0.173 1.004 C2 N1 #7 C9 3 10 2 0 121.518 120.703 0.815 0.014 1.000 C2 N2 #8 C5 3 10 3 0 126.280 120.274 6.006 0.537 0.709 C2 N2 #8 H7 3 10 28 0 116.704 120.277 -3.573 0.165 0.575 C5 N2 #8 H7 3 10 28 0 117.012 120.277 -3.265 0.137 0.575 O1 C1 #9 N1 6 1 10 0 111.552 108.568 2.984 0.274 1.432 O1 C1 #9 C3 6 1 1 0 105.466 108.133 -2.667 0.158 0.992 O1 C1 #9 H4 6 1 5 0 107.542 108.577 -1.035 0.018 0.781 N1 C1 #9 C3 10 1 1 0 113.016 109.960 3.056 0.210 1.050 N1 C1 #9 H4 10 1 5 0 108.564 107.646 0.918 0.014 0.740 C3 C1 #9 H4 1 1 5 0 110.558 110.549 0.009 0.000 0.636 O2 C2 #10 N1 7 3 10 0 124.162 127.152 -2.990 0.181 0.907 O2 C2 #10 N2 7 3 10 0 120.149 127.152 -7.003 1.023 0.907 N1 C2 #10 N2 10 3 10 0 115.689 114.923 0.766 0.021 1.612 C1 C3 #11 C4 1 1 1 0 101.479 109.608 -8.129 1.303 0.851 C1 C3 #11 H5 1 1 5 0 110.505 110.549 -0.044 0.000 0.636 C1 C3 #11 H6 1 1 5 0 112.217 110.549 1.668 0.038 0.636 C4 C3 #11 H5 1 1 5 0 110.210 110.549 -0.339 0.002 0.636 C4 C3 #11 H6 1 1 5 0 113.869 110.549 3.320 0.150 0.636 H5 C3 #11 H6 5 1 5 0 108.444 108.836 -0.392 0.002 0.516 O3 C4 #12 C3 6 1 1 0 108.830 108.133 0.697 0.011 0.992 O3 C4 #12 C6 6 1 1 0 109.401 108.133 1.268 0.035 0.992 O3 C4 #12 H8 6 1 5 0 107.476 108.577 -1.101 0.021 0.781 C3 C4 #12 C6 1 1 1 0 103.567 109.608 -6.041 0.710 0.851 C3 C4 #12 H8 1 1 5 0 113.815 110.549 3.266 0.145 0.636 C6 C4 #12 H8 1 1 5 0 113.628 110.549 3.079 0.129 0.636 O4 C5 #13 N2 7 3 10 0 121.588 127.152 -5.564 0.639 0.907 O4 C5 #13 C7 7 3 2 1 122.143 122.623 -0.480 0.005 0.936 N2 C5 #13 C7 10 3 2 1 116.268 111.721 4.547 0.457 1.042 O1 C6 #14 C4 6 1 1 0 107.211 108.133 -0.922 0.019 0.992 O1 C6 #14 C8 6 1 1 0 108.241 108.133 0.108 0.000 0.992 O1 C6 #14 H9 6 1 5 0 107.330 108.577 -1.247 0.027 0.781 C4 C6 #14 C8 1 1 1 0 113.167 109.608 3.559 0.230 0.851 C4 C6 #14 H9 1 1 5 0 111.464 110.549 0.915 0.012 0.636 C8 C6 #14 H9 1 1 5 0 109.197 110.549 -1.352 0.026 0.636 C5 C7 #15 C9 3 2 2 1 116.877 111.297 5.580 0.357 0.545 C5 C7 #15 C10 3 2 2 2 118.907 118.456 0.451 0.004 0.893 C9 C7 #15 C10 2 2 2 1 124.078 121.550 2.528 0.103 0.747 O5 C8 #16 C6 6 1 1 0 111.503 108.133 3.370 0.241 0.992 O5 C8 #16 H10 6 1 5 0 107.601 108.577 -0.976 0.016 0.781 O5 C8 #16 H11 6 1 5 0 107.867 108.577 -0.710 0.009 0.781 C6 C8 #16 H10 1 1 5 0 110.759 110.549 0.210 0.001 0.636 C6 C8 #16 H11 1 1 5 0 110.495 110.549 -0.054 0.000 0.636 H10 C8 #16 H11 5 1 5 0 108.492 108.836 -0.344 0.001 0.516 N1 C9 #17 C7 10 2 2 0 123.284 120.828 2.456 0.130 1.003 N1 C9 #17 H1 10 2 5 0 116.391 114.859 1.532 0.034 0.667 C7 C9 #17 H1 2 2 5 0 120.323 121.004 -0.681 0.005 0.535 C7 C10 #18 C11 2 2 2 1 128.307 121.550 6.757 0.712 0.747 C7 C10 #18 H2 2 2 5 1 114.055 118.442 -4.387 0.201 0.463 C11 C10 #18 H2 2 2 5 0 117.564 121.004 -3.440 0.142 0.535 BR1 C11 #19 C10 13 2 2 0 127.976 122.717 5.259 0.506 0.867 BR1 C11 #19 H3 13 2 5 0 111.832 113.513 -1.681 0.035 0.566 C10 C11 #19 H3 2 2 5 0 120.160 121.004 -0.844 0.008 0.535 TOTAL ANGLE STRAIN ENERGY = 9.5807 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #2 C6 1 6 1 0 107.645 0.719 0.021 0.012 0.309 C6 O1 #2 C1 1 6 1 0 107.645 0.719 0.032 0.018 0.309 C4 O3 #4 H12 1 6 21 0 107.609 1.106 0.013 0.009 0.256 H12 O3 #4 C4 21 6 1 0 107.609 1.106 0.002 0.001 0.143 C8 O5 #6 H13 1 6 21 0 106.358 -0.145 0.008 -0.001 0.256 H13 O5 #6 C8 21 6 1 0 106.358 -0.145 0.003 0.000 0.143 C1 N1 #7 C2 1 10 3 0 116.725 -2.875 0.024 0.004 -0.021 C2 N1 #7 C1 3 10 1 0 116.725 -2.875 0.018 -0.045 0.340 C1 N1 #7 C9 1 10 2 0 121.751 2.835 0.024 0.051 0.300 C9 N1 #7 C1 2 10 1 0 121.751 2.835 0.021 0.044 0.300 C2 N1 #7 C9 3 10 2 0 121.518 0.815 0.018 0.011 0.300 C9 N1 #7 C2 2 10 3 0 121.518 0.815 0.021 0.013 0.300 C2 N2 #8 C5 3 10 3 0 126.280 6.006 -0.001 0.004 -0.219 C5 N2 #8 C2 3 10 3 0 126.280 6.006 -0.004 0.013 -0.219 C2 N2 #8 H7 3 10 28 0 116.704 -3.573 -0.001 0.002 0.137 H7 N2 #8 C2 28 10 3 0 116.704 -3.573 -0.007 0.004 0.066 C5 N2 #8 H7 3 10 28 0 117.012 -3.265 -0.004 0.004 0.137 H7 N2 #8 C5 28 10 3 0 117.012 -3.265 -0.007 0.004 0.066 O1 C1 #9 N1 6 1 10 0 111.552 2.984 0.021 0.047 0.300 N1 C1 #9 O1 10 1 6 0 111.552 2.984 0.024 0.054 0.300 O1 C1 #9 C3 6 1 1 0 105.466 -2.667 0.021 -0.058 0.417 C3 C1 #9 O1 1 1 6 0 105.466 -2.667 0.014 -0.017 0.173 O1 C1 #9 H4 6 1 5 0 107.542 -1.035 0.021 -0.024 0.436 H4 C1 #9 O1 5 1 6 0 107.542 -1.035 0.005 0.000 0.013 N1 C1 #9 C3 10 1 1 0 113.016 3.056 0.024 0.062 0.338 C3 C1 #9 N1 1 1 10 0 113.016 3.056 0.014 0.021 0.187 N1 C1 #9 H4 10 1 5 0 108.564 0.918 0.024 0.014 0.261 H4 C1 #9 N1 5 1 10 0 108.564 0.918 0.005 0.001 0.043 C3 C1 #9 H4 1 1 5 0 110.558 0.009 0.014 0.000 0.227 H4 C1 #9 C3 5 1 1 0 110.558 0.009 0.005 0.000 0.070 O2 C2 #10 N1 7 3 10 0 124.162 -2.990 0.007 -0.040 0.771 N1 C2 #10 O2 10 3 7 0 124.162 -2.990 0.018 -0.049 0.353 O2 C2 #10 N2 7 3 10 0 120.149 -7.003 0.007 -0.095 0.771 N2 C2 #10 O2 10 3 7 0 120.149 -7.003 -0.001 0.008 0.353 N1 C2 #10 N2 10 3 10 0 115.689 0.766 0.018 0.037 1.050 N2 C2 #10 N1 10 3 10 0 115.689 0.766 -0.001 -0.003 1.050 C1 C3 #11 C4 1 1 1 0 101.479 -8.129 0.014 -0.061 0.206 C4 C3 #11 C1 1 1 1 0 101.479 -8.129 0.001 -0.004 0.206 C1 C3 #11 H5 1 1 5 0 110.505 -0.044 0.014 0.000 0.227 H5 C3 #11 C1 5 1 1 0 110.505 -0.044 0.003 0.000 0.070 C1 C3 #11 H6 1 1 5 0 112.217 1.668 0.014 0.014 0.227 H6 C3 #11 C1 5 1 1 0 112.217 1.668 0.001 0.000 0.070 C4 C3 #11 H5 1 1 5 0 110.210 -0.339 0.001 0.000 0.227 H5 C3 #11 C4 5 1 1 0 110.210 -0.339 0.003 0.000 0.070 C4 C3 #11 H6 1 1 5 0 113.869 3.320 0.001 0.002 0.227 H6 C3 #11 C4 5 1 1 0 113.869 3.320 0.001 0.001 0.070 H5 C3 #11 H6 5 1 5 0 108.444 -0.392 0.003 0.000 0.115 H6 C3 #11 H5 5 1 5 0 108.444 -0.392 0.001 0.000 0.115 O3 C4 #12 C3 6 1 1 0 108.830 0.697 0.013 0.010 0.417 C3 C4 #12 O3 1 1 6 0 108.830 0.697 0.001 0.000 0.173 O3 C4 #12 C6 6 1 1 0 109.401 1.268 0.013 0.018 0.417 C6 C4 #12 O3 1 1 6 0 109.401 1.268 0.024 0.013 0.173 O3 C4 #12 H8 6 1 5 0 107.476 -1.101 0.013 -0.016 0.436 H8 C4 #12 O3 5 1 6 0 107.476 -1.101 0.001 0.000 0.013 C3 C4 #12 C6 1 1 1 0 103.567 -6.041 0.001 -0.003 0.206 C6 C4 #12 C3 1 1 1 0 103.567 -6.041 0.024 -0.076 0.206 C3 C4 #12 H8 1 1 5 0 113.815 3.266 0.001 0.002 0.227 H8 C4 #12 C3 5 1 1 0 113.815 3.266 0.001 0.000 0.070 C6 C4 #12 H8 1 1 5 0 113.628 3.079 0.024 0.042 0.227 H8 C4 #12 C6 5 1 1 0 113.628 3.079 0.001 0.000 0.070 O4 C5 #13 N2 7 3 10 0 121.588 -5.564 0.006 -0.062 0.771 N2 C5 #13 O4 10 3 7 0 121.588 -5.564 -0.004 0.020 0.353 O4 C5 #13 C7 7 3 2 1 122.143 -0.480 0.006 -0.006 0.794 C7 C5 #13 O4 2 3 7 1 122.143 -0.480 0.024 -0.006 0.214 N2 C5 #13 C7 10 3 2 1 116.268 4.547 -0.004 -0.027 0.600 C7 C5 #13 N2 2 3 10 1 116.268 4.547 0.024 0.082 0.298 O1 C6 #14 C4 6 1 1 0 107.211 -0.922 0.032 -0.031 0.417 C4 C6 #14 O1 1 1 6 0 107.211 -0.922 0.024 -0.010 0.173 O1 C6 #14 C8 6 1 1 0 108.241 0.108 0.032 0.004 0.417 C8 C6 #14 O1 1 1 6 0 108.241 0.108 0.022 0.001 0.173 O1 C6 #14 H9 6 1 5 0 107.330 -1.247 0.032 -0.044 0.436 H9 C6 #14 O1 5 1 6 0 107.330 -1.247 0.003 0.000 0.013 C4 C6 #14 C8 1 1 1 0 113.167 3.559 0.024 0.045 0.206 C8 C6 #14 C4 1 1 1 0 113.167 3.559 0.022 0.040 0.206 C4 C6 #14 H9 1 1 5 0 111.464 0.915 0.024 0.013 0.227 H9 C6 #14 C4 5 1 1 0 111.464 0.915 0.003 0.000 0.070 C8 C6 #14 H9 1 1 5 0 109.197 -1.352 0.022 -0.017 0.227 H9 C6 #14 C8 5 1 1 0 109.197 -1.352 0.003 -0.001 0.070 C5 C7 #15 C9 3 2 2 2 116.877 5.580 0.024 0.038 0.112 C9 C7 #15 C5 2 2 3 2 116.877 5.580 0.008 0.018 0.155 C5 C7 #15 C10 3 2 2 3 118.907 0.451 0.024 0.008 0.300 C10 C7 #15 C5 2 2 3 3 118.907 0.451 0.022 0.007 0.300 C9 C7 #15 C10 2 2 2 1 124.078 2.528 0.008 0.011 0.219 C10 C7 #15 C9 2 2 2 1 124.078 2.528 0.022 0.035 0.250 O5 C8 #16 C6 6 1 1 0 111.503 3.370 0.008 0.027 0.417 C6 C8 #16 O5 1 1 6 0 111.503 3.370 0.022 0.032 0.173 O5 C8 #16 H10 6 1 5 0 107.601 -0.976 0.008 -0.008 0.436 H10 C8 #16 O5 5 1 6 0 107.601 -0.976 0.002 0.000 0.013 O5 C8 #16 H11 6 1 5 0 107.867 -0.710 0.008 -0.006 0.436 H11 C8 #16 O5 5 1 6 0 107.867 -0.710 0.001 0.000 0.013 C6 C8 #16 H10 1 1 5 0 110.759 0.210 0.022 0.003 0.227 H10 C8 #16 C6 5 1 1 0 110.759 0.210 0.002 0.000 0.070 C6 C8 #16 H11 1 1 5 0 110.495 -0.054 0.022 -0.001 0.227 H11 C8 #16 C6 5 1 1 0 110.495 -0.054 0.001 0.000 0.070 H10 C8 #16 H11 5 1 5 0 108.492 -0.344 0.002 0.000 0.115 H11 C8 #16 H10 5 1 5 0 108.492 -0.344 0.001 0.000 0.115 N1 C9 #17 C7 10 2 2 0 123.284 2.456 0.021 0.038 0.300 C7 C9 #17 N1 2 2 10 0 123.284 2.456 0.008 0.015 0.300 N1 C9 #17 H1 10 2 5 0 116.391 1.532 0.021 0.024 0.300 H1 C9 #17 N1 5 2 10 0 116.391 1.532 0.002 0.001 0.100 C7 C9 #17 H1 2 2 5 0 120.323 -0.681 0.008 -0.003 0.207 H1 C9 #17 C7 5 2 2 0 120.323 -0.681 0.002 -0.001 0.157 C7 C10 #18 C11 2 2 2 1 128.307 6.757 0.022 0.093 0.250 C11 C10 #18 C7 2 2 2 1 128.307 6.757 0.007 0.024 0.219 C7 C10 #18 H2 2 2 5 1 114.055 -4.387 0.022 -0.065 0.267 H2 C10 #18 C7 5 2 2 1 114.055 -4.387 0.008 -0.013 0.159 C11 C10 #18 H2 2 2 5 0 117.564 -3.440 0.007 -0.012 0.207 H2 C10 #18 C11 5 2 2 0 117.564 -3.440 0.008 -0.010 0.157 BR1 C11 #19 C10 13 2 2 0 127.976 5.259 0.000 0.003 0.500 C10 C11 #19 BR1 2 2 13 0 127.976 5.259 0.007 0.026 0.300 BR1 C11 #19 H3 13 2 5 0 111.832 -1.681 0.000 -0.001 0.350 H3 C11 #19 BR1 5 2 13 0 111.832 -1.681 0.002 -0.001 0.050 C10 C11 #19 H3 2 2 5 0 120.160 -0.844 0.007 -0.003 0.207 H3 C11 #19 C10 5 2 2 0 120.160 -0.844 0.002 -0.001 0.157 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3289 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C9 #17 1 10 3 2 0.714 0.000 0.015 C1 N1 C9 C2 #10 1 10 2 3 -0.750 0.000 0.015 C2 N1 C9 C1 #9 3 10 2 1 0.748 0.000 0.015 C2 N2 C5 H7 #26 3 10 3 28 0.614 0.000 0.015 C2 N2 H7 C5 #13 3 10 28 3 -0.554 0.000 0.015 C5 N2 H7 C2 #10 3 10 28 3 0.556 0.000 0.015 O2 C2 N1 N2 #8 7 3 10 10 -0.186 0.000 0.113 O2 C2 N2 N1 #7 7 3 10 10 0.178 0.000 0.113 N1 C2 N2 O2 #3 10 3 10 7 -0.171 0.000 0.113 O4 C5 N2 C7 #15 7 3 10 2 0.239 0.000 0.116 O4 C5 C7 N2 #8 7 3 2 10 -0.241 0.000 0.116 N2 C5 C7 O4 #5 10 3 2 7 0.227 0.000 0.116 C5 C7 C9 C10 #18 3 2 2 2 3.586 0.006 0.020 C5 C7 C10 C9 #17 3 2 2 2 -3.654 0.006 0.020 C9 C7 C10 C5 #13 2 2 2 3 3.863 0.007 0.020 N1 C9 C7 H1 #20 10 2 2 5 -0.490 0.000 0.020 N1 C9 H1 C7 #15 10 2 5 2 0.457 0.000 0.020 C7 C9 H1 N1 #7 2 2 5 10 -0.474 0.000 0.020 C7 C10 C11 H2 #21 2 2 2 5 -2.969 0.003 0.013 C7 C10 H2 C11 #19 2 2 5 2 2.551 0.002 0.013 C11 C10 H2 C7 #15 2 2 5 2 -2.628 0.002 0.013 BR1 C11 C10 H3 #22 13 2 2 5 1.907 0.002 0.020 BR1 C11 H3 C10 #18 13 2 5 2 -1.619 0.001 0.020 C10 C11 H3 BR1 #1 2 2 5 13 1.738 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0303 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C11 #19 C10 #18 C7 13 2 2 2 0 0.574 0.001 0.000 12.000 0.000 BR1 C11 #19 C10 #18 H2 13 2 2 5 0 -176.076 0.056 0.000 12.000 0.000 O1 C1 #9 N1 #7 C2 6 1 10 3 0 -166.038 0.128 0.000 0.000 1.000 O1 C1 #9 N1 #7 C9 6 1 10 2 0 14.801 0.257 0.000 0.000 0.300 O1 C1 #9 C3 #11 C4 6 1 1 1 5 38.432 0.015 0.000 0.000 0.054 O1 C1 #9 C3 #11 H5 6 1 1 5 0 -78.459 0.697 -0.654 1.072 0.279 O1 C1 #9 C3 #11 H6 6 1 1 5 0 160.368 0.169 -0.654 1.072 0.279 O1 C6 #14 C4 #12 O3 6 1 1 6 0 -98.362 2.226 0.408 1.397 0.961 O1 C6 #14 C4 #12 C3 6 1 1 1 5 17.550 0.043 0.000 0.000 0.054 O1 C6 #14 C4 #12 H8 6 1 1 5 0 141.533 0.543 -0.654 1.072 0.279 O1 C6 #14 C8 #16 O5 6 1 1 6 0 -63.293 1.418 0.408 1.397 0.961 O1 C6 #14 C8 #16 H10 6 1 1 5 0 56.502 0.240 -0.654 1.072 0.279 O1 C6 #14 C8 #16 H11 6 1 1 5 0 176.753 0.005 -0.654 1.072 0.279 O2 C2 #10 N1 #7 C1 7 3 10 1 0 -0.101 -0.491 -0.491 6.218 0.000 O2 C2 #10 N1 #7 C9 7 3 10 2 0 179.061 0.002 0.000 6.000 0.000 O2 C2 #10 N2 #8 C5 7 3 10 3 0 -179.445 0.000 0.733 -0.543 -0.163 O2 C2 #10 N2 #8 H7 7 3 10 28 0 1.243 0.830 1.168 4.857 -0.341 O3 C4 #12 C3 #11 C1 6 1 1 1 0 83.174 1.502 -0.688 1.757 0.477 O3 C4 #12 C3 #11 H5 6 1 1 5 0 -159.720 0.180 -0.654 1.072 0.279 O3 C4 #12 C3 #11 H6 6 1 1 5 0 -37.609 -0.101 -0.654 1.072 0.279 O3 C4 #12 C6 #14 C8 6 1 1 1 0 142.364 0.915 -0.688 1.757 0.477 O3 C4 #12 C6 #14 H9 6 1 1 5 0 18.822 -0.308 -0.654 1.072 0.279 O4 C5 #13 N2 #8 C2 7 3 10 3 0 -178.108 -0.001 0.733 -0.543 -0.163 O4 C5 #13 N2 #8 H7 7 3 10 28 0 1.203 0.829 1.168 4.857 -0.341 O4 C5 #13 C7 #15 C9 7 3 2 2 1 176.454 0.008 0.362 1.978 0.000 O4 C5 #13 C7 #15 C10 7 3 2 2 1 0.551 0.362 0.362 1.978 0.000 O5 C8 #16 C6 #14 C4 6 1 1 1 0 55.386 0.658 -0.688 1.757 0.477 O5 C8 #16 C6 #14 H9 6 1 1 5 0 -179.834 0.000 -0.654 1.072 0.279 N1 C1 #9 O1 #2 C6 10 1 6 1 0 -151.329 0.093 0.000 0.000 0.200 N1 C1 #9 C3 #11 C4 10 1 1 1 0 160.550 0.071 0.000 0.000 0.300 N1 C1 #9 C3 #11 H5 10 1 1 5 0 43.658 0.072 0.000 0.000 0.418 N1 C1 #9 C3 #11 H6 10 1 1 5 0 -77.514 0.082 0.000 0.000 0.418 N1 C2 #10 N2 #8 C5 10 3 10 3 0 0.358 0.000 0.000 6.000 0.000 N1 C2 #10 N2 #8 H7 10 3 10 28 0 -178.955 0.002 0.000 3.706 1.254 N1 C9 #17 C7 #15 C5 10 2 2 3 0 3.136 0.036 0.000 12.000 0.000 N1 C9 #17 C7 #15 C10 10 2 2 2 0 178.804 0.005 0.000 12.000 0.000 N2 C2 #10 N1 #7 C1 10 3 10 1 0 -179.895 0.000 0.000 6.000 0.000 N2 C2 #10 N1 #7 C9 10 3 10 2 0 -0.732 0.001 0.000 6.000 0.000 N2 C5 #13 C7 #15 C9 10 3 2 2 1 -3.278 0.382 0.000 1.599 0.380 N2 C5 #13 C7 #15 C10 10 3 2 2 1 -179.180 0.001 0.000 1.599 0.380 C1 O1 #2 C6 #14 C4 1 6 1 1 5 6.625 -0.575 0.000 0.243 -0.596 C1 O1 #2 C6 #14 C8 1 6 1 1 0 129.019 1.043 -0.681 0.755 0.755 C1 O1 #2 C6 #14 H9 1 6 1 5 0 -113.238 0.995 0.571 0.319 0.570 C1 N1 #7 C9 #17 C7 1 10 2 2 0 177.969 0.008 0.000 6.000 0.000 C1 N1 #7 C9 #17 H1 1 10 2 5 0 -2.578 0.012 0.000 6.000 0.000 C1 C3 #11 C4 #12 C6 1 1 1 1 5 -33.142 0.440 0.144 -0.547 1.126 C1 C3 #11 C4 #12 H8 1 1 1 5 0 -157.003 0.014 0.639 -0.630 0.264 C2 N1 #7 C1 #9 C3 3 10 1 1 0 75.322 0.112 -0.884 0.578 0.818 C2 N1 #7 C1 #9 H4 3 10 1 5 0 -47.712 -1.129 -2.334 1.517 -0.065 C2 N1 #7 C9 #17 C7 3 10 2 2 0 -1.151 0.002 0.000 6.000 0.000 C2 N1 #7 C9 #17 H1 3 10 2 5 0 178.302 0.005 0.000 6.000 0.000 C2 N2 #8 C5 #13 C7 3 10 3 2 2 1.626 0.005 0.000 6.000 0.000 C3 C1 #9 O1 #2 C6 1 1 6 1 5 -28.273 -0.270 0.000 0.243 -0.596 C3 C1 #9 N1 #7 C9 1 1 10 2 0 -103.839 0.249 0.000 0.000 0.300 C3 C4 #12 O3 #4 H12 1 1 6 21 0 66.981 0.237 0.000 0.270 0.237 C3 C4 #12 C6 #14 C8 1 1 1 1 0 -101.723 0.956 0.103 0.681 0.332 C3 C4 #12 C6 #14 H9 1 1 1 5 0 134.735 0.003 0.639 -0.630 0.264 C4 C3 #11 C1 #9 H4 1 1 1 5 0 -77.529 -0.160 0.639 -0.630 0.264 C4 C6 #14 C8 #16 H10 1 1 1 5 0 175.181 0.001 0.639 -0.630 0.264 C4 C6 #14 C8 #16 H11 1 1 1 5 0 -64.568 -0.053 0.639 -0.630 0.264 C5 C7 #15 C9 #17 H1 3 2 2 5 0 -176.297 0.050 0.000 12.000 0.000 C5 C7 #15 C10 #18 C11 3 2 2 2 1 -133.389 0.951 0.000 1.800 0.000 C5 C7 #15 C10 #18 H2 3 2 2 5 1 43.360 0.848 0.000 1.800 0.000 C6 O1 #2 C1 #9 H4 1 6 1 5 0 89.734 0.887 0.571 0.319 0.570 C6 C4 #12 O3 #4 H12 1 1 6 21 0 179.492 0.000 0.000 0.270 0.237 C6 C4 #12 C3 #11 H5 1 1 1 5 0 83.964 -0.179 0.639 -0.630 0.264 C6 C4 #12 C3 #11 H6 1 1 1 5 0 -153.925 0.016 0.639 -0.630 0.264 C6 C8 #16 O5 #6 H13 1 1 6 21 0 68.165 0.243 0.000 0.270 0.237 C7 C5 #13 N2 #8 H7 2 3 10 28 2 -179.064 0.002 0.000 6.561 0.294 C7 C10 #18 C11 #19 H3 2 2 2 5 0 178.369 0.010 0.000 12.000 0.000 C8 C6 #14 C4 #12 H8 1 1 1 5 0 22.260 0.709 0.639 -0.630 0.264 C9 N1 #7 C1 #9 H4 2 10 1 5 0 133.128 0.266 0.000 0.000 0.300 C9 C7 #15 C10 #18 C11 2 2 2 2 1 51.025 1.104 0.094 1.621 0.877 C9 C7 #15 C10 #18 H2 2 2 2 5 1 -132.227 0.047 0.317 1.421 -0.870 C10 C7 #15 C9 #17 H1 2 2 2 5 0 -0.628 0.001 0.000 12.000 0.000 H2 C10 #18 C11 #19 H3 5 2 2 5 0 1.719 0.011 0.000 12.000 0.000 H4 C1 #9 C3 #11 H5 5 1 1 5 0 165.579 -0.039 0.284 -1.386 0.314 H4 C1 #9 C3 #11 H6 5 1 1 5 0 44.407 -0.386 0.284 -1.386 0.314 H5 C3 #11 C4 #12 H8 5 1 1 5 0 -39.896 -0.240 0.284 -1.386 0.314 H6 C3 #11 C4 #12 H8 5 1 1 5 0 82.214 -1.105 0.284 -1.386 0.314 H8 C4 #12 O3 #4 H12 5 1 6 21 0 -56.704 0.271 0.596 -0.276 0.346 H8 C4 #12 C6 #14 H9 5 1 1 5 0 -101.283 -0.974 0.284 -1.386 0.314 H9 C6 #14 C8 #16 H10 5 1 1 5 0 -60.039 -0.827 0.284 -1.386 0.314 H9 C6 #14 C8 #16 H11 5 1 1 5 0 60.212 -0.831 0.284 -1.386 0.314 H10 C8 #16 O5 #6 H13 5 1 6 21 0 -53.479 0.307 0.596 -0.276 0.346 H11 C8 #16 O5 #6 H13 5 1 6 21 0 -170.343 0.018 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 13.9826 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -58.861 23.793 60.751 -36.958 -87.251 4.597 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 3.197 -0.017 0.289 -0.306 29.206 3.558 0.076 O5 #6 BR1 #1 3.945 -0.141 0.188 -0.329 6.217 4.031 0.143 O5 #6 O1 #2 2.880 0.367 0.969 -0.602 32.366 3.558 0.076 N1 #7 BR1 #1 4.621 -0.116 0.038 -0.154 3.668 4.139 0.158 N1 #7 O4 #5 4.008 -0.059 0.026 -0.085 21.881 3.717 0.070 N1 #7 O5 #6 4.182 -0.052 0.017 -0.069 25.030 3.742 0.071 C1 #9 O2 #3 2.749 1.370 2.356 -0.987 -29.421 3.747 0.067 C1 #9 O3 #4 2.958 0.556 1.212 -0.656 -32.658 3.771 0.068 C1 #9 O5 #6 3.586 -0.060 0.128 -0.189 -36.025 3.771 0.068 C1 #9 N2 #8 3.659 -0.054 0.163 -0.217 -19.089 3.914 0.070 C2 #10 O1 #2 3.656 -0.063 0.109 -0.172 -25.964 3.799 0.067 C2 #10 O4 #5 3.543 -0.052 0.147 -0.199 -27.263 3.776 0.066 C3 #11 O2 #3 3.162 0.128 0.529 -0.402 0.000 3.747 0.067 C3 #11 O5 #6 3.206 0.105 0.495 -0.390 0.000 3.771 0.068 C3 #11 N2 #8 4.352 -0.052 0.018 -0.070 0.000 3.914 0.070 C3 #11 C2 #10 3.130 0.495 1.120 -0.625 0.000 3.961 0.068 C4 #12 O5 #6 2.945 0.598 1.273 -0.675 -15.835 3.771 0.068 C4 #12 N1 #7 3.670 -0.055 0.157 -0.213 -8.794 3.914 0.070 C4 #12 C2 #10 4.492 -0.046 0.013 -0.059 14.126 3.961 0.068 C5 #13 BR1 #1 4.638 -0.118 0.040 -0.158 -4.797 4.175 0.157 C5 #13 O2 #3 3.532 -0.051 0.152 -0.203 -24.395 3.776 0.066 C5 #13 N1 #7 2.781 2.240 3.559 -1.319 -25.406 3.938 0.070 C5 #13 C1 #9 4.240 -0.059 0.028 -0.087 27.642 3.961 0.068 C6 #14 N1 #7 3.588 -0.039 0.208 -0.246 -8.991 3.914 0.070 C7 #15 BR1 #1 3.396 1.041 2.460 -1.418 -0.114 4.265 0.162 C7 #15 O1 #2 4.075 -0.060 0.040 -0.100 -0.649 3.936 0.063 C7 #15 O2 #3 4.073 -0.057 0.037 -0.094 -0.661 3.916 0.061 C7 #15 C1 #9 3.730 -0.035 0.201 -0.237 0.550 4.075 0.067 C7 #15 C2 #10 2.845 2.569 3.975 -1.406 0.855 4.095 0.067 C7 #15 C3 #11 4.597 -0.046 0.014 -0.060 0.000 4.075 0.067 C8 #16 BR1 #1 5.016 -0.077 0.013 -0.090 -2.019 4.157 0.156 C8 #16 O3 #4 3.690 -0.067 0.089 -0.156 -12.679 3.771 0.068 C8 #16 N1 #7 4.425 -0.048 0.014 -0.062 -9.747 3.914 0.070 C8 #16 C1 #9 3.478 0.012 0.317 -0.305 11.468 3.938 0.068 C8 #16 C3 #11 3.340 0.112 0.508 -0.395 0.000 3.938 0.068 C9 #17 BR1 #1 3.484 0.653 1.856 -1.202 0.424 4.265 0.162 C9 #17 O1 #2 2.740 2.351 3.650 -1.299 2.050 3.936 0.063 C9 #17 O2 #3 3.558 -0.026 0.201 -0.227 1.613 3.916 0.061 C9 #17 O4 #5 3.545 -0.022 0.211 -0.233 1.619 3.916 0.061 C9 #17 O5 #6 4.032 -0.061 0.046 -0.107 2.268 3.936 0.063 C9 #17 N2 #8 2.704 3.953 5.804 -1.851 1.817 4.055 0.068 C9 #17 C3 #11 3.446 0.120 0.516 -0.396 0.000 4.075 0.067 C9 #17 C4 #12 4.463 -0.053 0.020 -0.073 -0.845 4.075 0.067 C9 #17 C6 #14 4.025 -0.066 0.078 -0.144 -0.936 4.075 0.067 C9 #17 C8 #16 4.451 -0.053 0.021 -0.075 -0.847 4.075 0.067 C10 #18 O4 #5 2.857 1.343 2.280 -0.936 7.326 3.916 0.061 C10 #18 N1 #7 3.748 -0.044 0.182 -0.227 4.614 4.055 0.068 C10 #18 N2 #8 3.749 -0.045 0.182 -0.227 4.819 4.055 0.068 C10 #18 C2 #10 4.296 -0.062 0.036 -0.098 -7.909 4.095 0.067 C11 #19 O4 #5 4.000 -0.060 0.046 -0.106 1.869 3.916 0.061 C11 #19 N1 #7 4.516 -0.050 0.017 -0.067 1.365 4.055 0.068 C11 #19 C5 #13 3.704 -0.023 0.234 -0.258 -1.634 4.095 0.067 C11 #19 C9 #17 3.174 0.934 1.757 -0.823 0.127 4.193 0.068 H1 #20 BR1 #1 3.086 0.391 0.892 -0.501 -1.747 3.900 0.055 H1 #20 O1 #2 2.309 1.360 2.103 -0.743 -11.825 3.325 0.035 H1 #20 O5 #6 3.346 -0.035 0.033 -0.068 -9.975 3.325 0.035 H1 #20 N2 #8 3.787 -0.026 0.014 -0.040 -6.362 3.563 0.030 H1 #20 C1 #9 2.647 0.559 0.969 -0.409 8.034 3.599 0.028 H1 #20 C2 #10 3.369 -0.019 0.071 -0.090 7.539 3.633 0.027 H1 #20 C3 #11 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H1 #20 C5 #13 3.422 -0.023 0.058 -0.081 6.624 3.633 0.027 H1 #20 C6 #14 3.515 -0.028 0.038 -0.065 3.912 3.599 0.028 H1 #20 C8 #16 3.684 -0.027 0.021 -0.048 3.735 3.599 0.028 H1 #20 C10 #18 2.716 0.676 1.102 -0.426 -2.026 3.793 0.025 H1 #20 C11 #19 3.045 0.138 0.342 -0.205 -0.644 3.793 0.025 H2 #21 BR1 #1 3.848 -0.055 0.065 -0.120 -1.054 3.900 0.055 H2 #21 O4 #5 2.706 0.120 0.373 -0.253 -10.304 3.280 0.036 H2 #21 C5 #13 2.768 0.347 0.667 -0.320 8.162 3.633 0.027 H2 #21 C9 #17 3.275 0.022 0.150 -0.128 -0.461 3.793 0.025 H3 #22 C7 #15 3.475 -0.013 0.074 -0.087 0.153 3.793 0.025 H3 #22 H2 #21 2.390 0.116 0.292 -0.177 2.297 2.970 0.022 H4 #23 O2 #3 2.562 0.317 0.676 -0.359 0.000 3.280 0.036 H4 #23 O3 #4 2.782 0.084 0.309 -0.225 0.000 3.325 0.035 H4 #23 C2 #10 2.609 0.731 1.198 -0.467 0.000 3.633 0.027 H4 #23 C4 #12 2.732 0.372 0.706 -0.335 0.000 3.599 0.028 H4 #23 C6 #14 2.806 0.253 0.535 -0.282 0.000 3.599 0.028 H4 #23 C9 #17 3.252 0.029 0.163 -0.134 0.000 3.793 0.025 H5 #24 O1 #2 2.766 0.097 0.330 -0.233 0.000 3.325 0.035 H5 #24 O3 #4 3.321 -0.035 0.036 -0.071 0.000 3.325 0.035 H5 #24 O5 #6 2.693 0.168 0.446 -0.278 0.000 3.325 0.035 H5 #24 N1 #7 2.646 0.527 0.935 -0.408 0.000 3.563 0.030 H5 #24 C2 #10 3.352 -0.017 0.075 -0.093 0.000 3.633 0.027 H5 #24 C6 #14 2.829 0.223 0.490 -0.267 0.000 3.599 0.028 H5 #24 C8 #16 3.293 -0.015 0.086 -0.100 0.000 3.599 0.028 H5 #24 C9 #17 3.265 0.025 0.155 -0.130 0.000 3.793 0.025 H5 #24 H4 #23 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #25 O1 #2 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H6 #25 O2 #3 2.713 0.113 0.361 -0.248 0.000 3.280 0.036 H6 #25 O3 #4 2.552 0.400 0.792 -0.392 0.000 3.325 0.035 H6 #25 N1 #7 2.920 0.113 0.329 -0.217 0.000 3.563 0.030 H6 #25 C2 #10 3.070 0.051 0.215 -0.164 0.000 3.633 0.027 H6 #25 C6 #14 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H6 #25 H4 #23 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H7 #26 O2 #3 2.443 -0.019 0.019 -0.038 -21.067 2.443 0.019 H7 #26 O4 #5 2.470 -0.019 0.016 -0.035 -20.840 2.443 0.019 H7 #26 C7 #15 3.341 -0.031 0.040 -0.071 0.391 3.403 0.031 H7 #26 C9 #17 3.711 -0.025 0.010 -0.035 -1.339 3.403 0.031 H8 #27 O1 #2 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035 H8 #27 O5 #6 2.844 0.045 0.240 -0.195 0.000 3.325 0.035 H8 #27 C1 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #27 C8 #16 2.644 0.568 0.981 -0.413 0.000 3.599 0.028 H8 #27 H5 #24 2.430 0.084 0.243 -0.159 0.000 2.970 0.022 H8 #27 H6 #25 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H9 #28 O3 #4 2.461 0.651 1.145 -0.495 0.000 3.325 0.035 H9 #28 O5 #6 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H9 #28 C1 #9 3.000 0.073 0.256 -0.183 0.000 3.599 0.028 H9 #28 C3 #11 3.245 -0.008 0.102 -0.110 0.000 3.599 0.028 H9 #28 H4 #23 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 H9 #28 H8 #27 2.841 -0.020 0.038 -0.058 0.000 2.970 0.022 H10 #29 O1 #2 2.648 0.226 0.535 -0.309 0.000 3.325 0.035 H10 #29 C4 #12 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #29 H9 #28 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H11 #30 O1 #2 3.372 -0.035 0.029 -0.064 0.000 3.325 0.035 H11 #30 C4 #12 2.850 0.198 0.453 -0.255 0.000 3.599 0.028 H11 #30 H8 #27 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H11 #30 H9 #28 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H12 #31 C1 #9 3.469 -0.030 0.016 -0.045 21.895 3.276 0.033 H12 #31 C3 #11 2.600 0.224 0.520 -0.296 0.000 3.276 0.033 H12 #31 C6 #14 3.260 -0.033 0.035 -0.068 8.426 3.276 0.033 H12 #31 H6 #25 2.380 0.030 0.149 -0.119 0.000 2.792 0.021 H12 #31 H8 #27 2.260 0.102 0.268 -0.167 0.000 2.792 0.021 H13 #32 O1 #2 2.556 -0.018 0.012 -0.030 -28.543 2.469 0.019 H13 #32 C1 #9 3.240 -0.033 0.038 -0.071 23.417 3.276 0.033 H13 #32 C3 #11 3.188 -0.032 0.047 -0.079 0.000 3.276 0.033 H13 #32 C4 #12 3.294 -0.033 0.031 -0.064 11.121 3.276 0.033 H13 #32 C6 #14 2.650 0.161 0.423 -0.262 10.331 3.276 0.033 H13 #32 C9 #17 3.174 -0.023 0.075 -0.099 -1.689 3.403 0.031 H13 #32 H1 #20 2.441 0.010 0.111 -0.101 7.999 2.792 0.021 H13 #32 H5 #24 2.627 -0.017 0.046 -0.063 0.000 2.792 0.021 H13 #32 H10 #29 2.220 0.139 0.326 -0.187 0.000 2.792 0.021 H13 #32 H11 #30 2.833 -0.021 0.018 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FIKJAK : 2,4,4,6,6-PENTACYANOCYCLOHEXENAMINE 9909908411 MOL halgren O E = 43.1226 G = 8.23E-07 MMFF94S New Structure Name/Conformational Index: FIKJAK RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 N1 #12 40 N2 #13 42 N3 #14 42 N4 #15 42 N5 #16 42 N6 #17 42 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP N1 #12 NC=C N2 #13 NSP N3 #14 NSP N4 #15 NSP N5 #16 NSP N6 #17 NSP H1 #18 HNCC H2 #19 HNCC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.038 C2 #2 -0.073 C3 #3 0.138 C4 #4 0.400 C5 #5 0.000 C6 #6 0.538 C7 #7 0.492 C8 #8 0.357 C9 #9 0.357 C10 #10 0.357 C11 #11 0.357 N1 #12 -0.900 N2 #13 -0.557 N3 #14 -0.557 N4 #15 -0.557 N5 #16 -0.557 N6 #17 -0.557 H1 #18 0.400 H2 #19 0.400 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 N4 #15 0.000 N5 #16 0.000 N6 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.12263 Bond Stretching 4.60454 Angle Bending 9.13022 Out-of-Plane Bending 0.00652 Stretch-Bend -0.74536 Bond Torsion Rotatable Bonds -0.52463 Ring Bonds -3.38021 Total Torsion -3.90484 Nonbonded vdW Repulsion 51.23227 vdW Attraction -30.19708 Net vdW 21.03519 Electrostatic 12.99637 RMS gradient = 3.56E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.358 1.333 0.025 0.406 9.505 C1 #1 C6 #6 2 1 0 1.561 1.482 0.079 1.750 4.539 C1 #1 N1 #12 2 40 0 1.385 1.370 0.015 0.091 6.110 C2 #2 C3 #3 2 1 0 1.512 1.482 0.030 0.276 4.539 C2 #2 C7 #7 2 4 1 1.433 1.415 0.018 0.133 5.657 C3 #3 C4 #4 1 1 0 1.538 1.508 0.030 0.262 4.258 C3 #3 H3 #20 1 5 0 1.100 1.093 0.007 0.018 4.766 C3 #3 H4 #21 1 5 0 1.100 1.093 0.007 0.019 4.766 C4 #4 C5 #5 1 1 0 1.541 1.508 0.033 0.306 4.258 C4 #4 C8 #8 1 4 0 1.479 1.459 0.020 0.125 4.707 C4 #4 C9 #9 1 4 0 1.474 1.459 0.015 0.075 4.707 C5 #5 C6 #6 1 1 0 1.556 1.508 0.048 0.653 4.258 C5 #5 H5 #22 1 5 0 1.101 1.093 0.008 0.024 4.766 C5 #5 H6 #23 1 5 0 1.103 1.093 0.010 0.032 4.766 C6 #6 C10 #10 1 4 0 1.483 1.459 0.024 0.179 4.707 C6 #6 C11 #11 1 4 0 1.487 1.459 0.028 0.248 4.707 C7 #7 N2 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582 C8 #8 N3 #14 4 42 0 1.160 1.160 0.000 0.000 16.582 C9 #9 N4 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582 C10 #10 N5 #16 4 42 0 1.160 1.160 0.000 0.000 16.582 C11 #11 N6 #17 4 42 0 1.161 1.160 0.001 0.002 16.582 N1 #12 H1 #18 40 28 0 1.021 1.018 0.003 0.003 6.576 N1 #12 H2 #19 40 28 0 1.020 1.018 0.002 0.001 6.576 TOTAL BOND STRAIN ENERGY = 4.6045 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 2 2 1 0 121.020 122.141 -1.121 0.019 0.672 C2 C1 #1 N1 2 2 40 0 121.832 126.830 -4.998 0.438 0.773 C6 C1 #1 N1 1 2 40 0 117.146 118.515 -1.369 0.041 0.982 C1 C2 #2 C3 2 2 1 0 123.591 122.141 1.450 0.031 0.672 C1 C2 #2 C7 2 2 4 1 120.788 121.053 -0.265 0.001 0.902 C3 C2 #2 C7 1 2 4 1 115.619 121.613 -5.994 0.694 0.846 C2 C3 #3 C4 2 1 1 0 114.347 109.445 4.902 0.374 0.736 C2 C3 #3 H3 2 1 5 0 107.230 110.292 -3.062 0.133 0.632 C2 C3 #3 H4 2 1 5 0 109.462 110.292 -0.830 0.010 0.632 C4 C3 #3 H3 1 1 5 0 110.259 110.549 -0.290 0.001 0.636 C4 C3 #3 H4 1 1 5 0 109.335 110.549 -1.214 0.021 0.636 H3 C3 #3 H4 5 1 5 0 105.852 108.836 -2.984 0.103 0.516 C3 C4 #4 C5 1 1 1 0 108.921 109.608 -0.687 0.009 0.851 C3 C4 #4 C8 1 1 4 0 108.360 110.265 -1.905 0.081 1.006 C3 C4 #4 C9 1 1 4 0 109.856 110.265 -0.409 0.004 1.006 C5 C4 #4 C8 1 1 4 0 108.670 110.265 -1.595 0.057 1.006 C5 C4 #4 C9 1 1 4 0 111.641 110.265 1.376 0.041 1.006 C8 C4 #4 C9 4 1 4 0 109.325 114.186 -4.861 0.511 0.954 C4 C5 #5 C6 1 1 1 0 114.928 109.608 5.320 0.508 0.851 C4 C5 #5 H5 1 1 5 0 110.229 110.549 -0.320 0.001 0.636 C4 C5 #5 H6 1 1 5 0 107.436 110.549 -3.113 0.138 0.636 C6 C5 #5 H5 1 1 5 0 110.155 110.549 -0.394 0.002 0.636 C6 C5 #5 H6 1 1 5 0 108.844 110.549 -1.705 0.041 0.636 H5 C5 #5 H6 5 1 5 0 104.702 108.836 -4.134 0.199 0.516 C1 C6 #6 C5 2 1 1 0 113.853 109.445 4.408 0.304 0.736 C1 C6 #6 C10 2 1 4 0 109.031 109.873 -0.842 0.016 1.022 C1 C6 #6 C11 2 1 4 0 108.385 109.873 -1.488 0.050 1.022 C5 C6 #6 C10 1 1 4 0 109.331 110.265 -0.934 0.019 1.006 C5 C6 #6 C11 1 1 4 0 106.917 110.265 -3.348 0.253 1.006 C10 C6 #6 C11 4 1 4 0 109.227 114.186 -4.959 0.532 0.954 C2 C7 #7 N2 2 4 42 1 179.659 180.000 -0.341 0.001 0.474 C4 C8 #8 N3 1 4 42 0 177.748 180.000 -2.252 0.051 0.463 C4 C9 #9 N4 1 4 42 0 177.906 180.000 -2.094 0.045 0.463 C6 C10 #10 N5 1 4 42 0 178.456 180.000 -1.544 0.024 0.463 C6 C11 #11 N6 1 4 42 0 178.045 180.000 -1.955 0.039 0.463 C1 N1 #12 H1 2 40 28 0 121.697 111.053 10.644 1.763 0.767 C1 N1 #12 H2 2 40 28 0 122.684 111.053 11.631 2.090 0.767 H1 N1 #12 H2 28 40 28 0 115.589 109.160 6.429 0.485 0.560 TOTAL ANGLE STRAIN ENERGY = 9.1302 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 2 2 1 0 121.020 -1.121 0.025 -0.015 0.207 C6 C1 #1 C2 1 2 2 0 121.020 -1.121 0.079 -0.045 0.203 C2 C1 #1 N1 2 2 40 0 121.832 -4.998 0.025 -0.091 0.289 N1 C1 #1 C2 40 2 2 0 121.832 -4.998 0.015 -0.071 0.390 C6 C1 #1 N1 1 2 40 0 117.146 -1.369 0.079 -0.082 0.300 N1 C1 #1 C6 40 2 1 0 117.146 -1.369 0.015 -0.015 0.300 C1 C2 #2 C3 2 2 1 0 123.591 1.450 0.025 0.019 0.207 C3 C2 #2 C1 1 2 2 0 123.591 1.450 0.030 0.022 0.203 C1 C2 #2 C7 2 2 4 2 120.788 -0.265 0.025 -0.005 0.300 C7 C2 #2 C1 4 2 2 2 120.788 -0.265 0.018 -0.004 0.300 C3 C2 #2 C7 1 2 4 2 115.619 -5.994 0.030 -0.135 0.300 C7 C2 #2 C3 4 2 1 2 115.619 -5.994 0.018 -0.083 0.300 C2 C3 #3 C4 2 1 1 0 114.347 4.902 0.030 0.073 0.197 C4 C3 #3 C2 1 1 2 0 114.347 4.902 0.030 0.050 0.136 C2 C3 #3 H3 2 1 5 0 107.230 -3.062 0.030 -0.054 0.234 H3 C3 #3 C2 5 1 2 0 107.230 -3.062 0.007 -0.005 0.088 C2 C3 #3 H4 2 1 5 0 109.462 -0.830 0.030 -0.015 0.234 H4 C3 #3 C2 5 1 2 0 109.462 -0.830 0.007 -0.001 0.088 C4 C3 #3 H3 1 1 5 0 110.259 -0.290 0.030 -0.005 0.227 H3 C3 #3 C4 5 1 1 0 110.259 -0.290 0.007 0.000 0.070 C4 C3 #3 H4 1 1 5 0 109.335 -1.214 0.030 -0.021 0.227 H4 C3 #3 C4 5 1 1 0 109.335 -1.214 0.007 -0.002 0.070 H3 C3 #3 H4 5 1 5 0 105.852 -2.984 0.007 -0.006 0.115 H4 C3 #3 H3 5 1 5 0 105.852 -2.984 0.007 -0.006 0.115 C3 C4 #4 C5 1 1 1 0 108.921 -0.687 0.030 -0.011 0.206 C5 C4 #4 C3 1 1 1 0 108.921 -0.687 0.033 -0.012 0.206 C3 C4 #4 C8 1 1 4 0 108.360 -1.905 0.030 -0.043 0.300 C8 C4 #4 C3 4 1 1 0 108.360 -1.905 0.020 -0.028 0.300 C3 C4 #4 C9 1 1 4 0 109.856 -0.409 0.030 -0.009 0.300 C9 C4 #4 C3 4 1 1 0 109.856 -0.409 0.015 -0.005 0.300 C5 C4 #4 C8 1 1 4 0 108.670 -1.595 0.033 -0.039 0.300 C8 C4 #4 C5 4 1 1 0 108.670 -1.595 0.020 -0.023 0.300 C5 C4 #4 C9 1 1 4 0 111.641 1.376 0.033 0.034 0.300 C9 C4 #4 C5 4 1 1 0 111.641 1.376 0.015 0.016 0.300 C8 C4 #4 C9 4 1 4 0 109.325 -4.861 0.020 -0.072 0.300 C9 C4 #4 C8 4 1 4 0 109.325 -4.861 0.015 -0.055 0.300 C4 C5 #5 C6 1 1 1 0 114.928 5.320 0.033 0.090 0.206 C6 C5 #5 C4 1 1 1 0 114.928 5.320 0.048 0.133 0.206 C4 C5 #5 H5 1 1 5 0 110.229 -0.320 0.033 -0.006 0.227 H5 C5 #5 C4 5 1 1 0 110.229 -0.320 0.008 0.000 0.070 C4 C5 #5 H6 1 1 5 0 107.436 -3.113 0.033 -0.058 0.227 H6 C5 #5 C4 5 1 1 0 107.436 -3.113 0.010 -0.005 0.070 C6 C5 #5 H5 1 1 5 0 110.155 -0.394 0.048 -0.011 0.227 H5 C5 #5 C6 5 1 1 0 110.155 -0.394 0.008 -0.001 0.070 C6 C5 #5 H6 1 1 5 0 108.844 -1.705 0.048 -0.047 0.227 H6 C5 #5 C6 5 1 1 0 108.844 -1.705 0.010 -0.003 0.070 H5 C5 #5 H6 5 1 5 0 104.702 -4.134 0.008 -0.010 0.115 H6 C5 #5 H5 5 1 5 0 104.702 -4.134 0.010 -0.012 0.115 C1 C6 #6 C5 2 1 1 0 113.853 4.408 0.079 0.173 0.197 C5 C6 #6 C1 1 1 2 0 113.853 4.408 0.048 0.073 0.136 C1 C6 #6 C10 2 1 4 0 109.031 -0.842 0.079 -0.050 0.300 C10 C6 #6 C1 4 1 2 0 109.031 -0.842 0.024 -0.015 0.300 C1 C6 #6 C11 2 1 4 0 108.385 -1.488 0.079 -0.089 0.300 C11 C6 #6 C1 4 1 2 0 108.385 -1.488 0.028 -0.031 0.300 C5 C6 #6 C10 1 1 4 0 109.331 -0.934 0.048 -0.034 0.300 C10 C6 #6 C5 4 1 1 0 109.331 -0.934 0.024 -0.017 0.300 C5 C6 #6 C11 1 1 4 0 106.917 -3.348 0.048 -0.122 0.300 C11 C6 #6 C5 4 1 1 0 106.917 -3.348 0.028 -0.070 0.300 C10 C6 #6 C11 4 1 4 0 109.227 -4.959 0.024 -0.088 0.300 C11 C6 #6 C10 4 1 4 0 109.227 -4.959 0.028 -0.104 0.300 C1 N1 #12 H1 2 40 28 0 121.697 10.644 0.015 0.133 0.342 H1 N1 #12 C1 28 40 2 0 121.697 10.644 0.003 0.011 0.156 C1 N1 #12 H2 2 40 28 0 122.684 11.631 0.015 0.146 0.342 H2 N1 #12 C1 28 40 2 0 122.684 11.631 0.002 0.007 0.156 H1 N1 #12 H2 28 40 28 0 115.589 6.429 0.003 0.004 0.094 H2 N1 #12 H1 28 40 28 0 115.589 6.429 0.002 0.002 0.094 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 -------------------------------------------------------------------------------- C2 C1 C6 N1 #12 2 2 1 40 0.487 0.000 0.020 C2 C1 N1 C6 #6 2 2 40 1 -0.491 0.000 0.020 C6 C1 N1 C2 #2 1 2 40 2 0.469 0.000 0.020 C1 C2 C3 C7 #7 2 2 1 4 0.513 0.000 0.020 C1 C2 C7 C3 #3 2 2 4 1 -0.498 0.000 0.020 C3 C2 C7 C1 #1 1 2 4 2 0.474 0.000 0.020 C1 N1 H1 H2 #19 2 40 28 28 1.753 0.002 0.030 C1 N1 H2 H1 #18 2 40 28 28 -1.772 0.002 0.030 H1 N1 H2 C1 #1 28 40 28 2 1.654 0.002 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0065 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 1 1 0 -21.470 -0.891 -0.494 0.274 -0.630 C1 C2 #2 C3 #3 H3 2 2 1 5 0 101.095 -0.607 0.501 -0.410 -0.535 C1 C2 #2 C3 #3 H4 2 2 1 5 0 -144.517 -0.435 0.501 -0.410 -0.535 C1 C6 #6 C5 #5 C4 2 1 1 1 0 32.845 0.106 -0.295 0.438 0.584 C1 C6 #6 C5 #5 H5 2 1 1 5 0 158.068 -0.003 0.321 -0.411 0.144 C1 C6 #6 C5 #5 H6 2 1 1 5 0 -87.669 -0.180 0.321 -0.411 0.144 C2 C1 #1 C6 #6 C5 2 2 1 1 0 -3.352 -1.118 -0.494 0.274 -0.630 C2 C1 #1 C6 #6 C10 2 2 1 4 0 119.017 -0.650 0.000 0.000 -0.650 C2 C1 #1 C6 #6 C11 2 2 1 4 0 -122.184 -0.648 0.000 0.000 -0.650 C2 C1 #1 N1 #12 H1 2 2 40 28 0 -0.994 -0.529 0.000 3.305 -0.530 C2 C1 #1 N1 #12 H2 2 2 40 28 0 -178.910 0.001 0.000 3.305 -0.530 C2 C3 #3 C4 #4 C5 2 1 1 1 0 48.218 0.052 -0.295 0.438 0.584 C2 C3 #3 C4 #4 C8 2 1 1 4 0 166.274 0.037 0.000 0.000 0.300 C2 C3 #3 C4 #4 C9 2 1 1 4 0 -74.349 0.040 0.000 0.000 0.300 C3 C2 #2 C1 #1 C6 1 2 2 1 0 -2.244 -0.384 -0.403 12.000 0.000 C3 C2 #2 C1 #1 N1 1 2 2 40 0 178.329 0.010 0.000 12.000 0.000 C3 C4 #4 C5 #5 C6 1 1 1 1 0 -54.730 0.541 0.103 0.681 0.332 C3 C4 #4 C5 #5 H5 1 1 1 5 0 -179.914 0.000 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H6 1 1 1 5 0 66.556 -0.076 0.639 -0.630 0.264 C4 C3 #3 C2 #2 C7 1 1 2 4 2 157.961 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C10 1 1 1 4 0 -89.359 0.145 0.000 0.000 0.300 C4 C5 #5 C6 #6 C11 1 1 1 4 0 152.511 0.130 0.000 0.000 0.300 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -72.684 -0.132 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H4 1 1 1 5 0 171.334 0.003 0.639 -0.630 0.264 C5 C6 #6 C1 #1 N1 1 1 2 40 0 176.101 0.000 0.000 0.000 0.000 C6 C1 #1 C2 #2 C7 1 2 2 4 0 178.354 0.010 0.000 12.000 0.000 C6 C1 #1 N1 #12 H1 1 2 40 28 0 179.558 0.000 0.000 3.700 0.000 C6 C1 #1 N1 #12 H2 1 2 40 28 0 1.641 0.003 0.000 3.700 0.000 C6 C5 #5 C4 #4 C8 1 1 1 4 0 -172.589 0.011 0.000 0.000 0.300 C6 C5 #5 C4 #4 C9 1 1 1 4 0 66.756 0.009 0.000 0.000 0.300 C7 C2 #2 C1 #1 N1 4 2 2 40 0 -1.073 0.004 0.000 12.000 0.000 C7 C2 #2 C3 #3 H3 4 2 1 5 2 -79.474 0.000 0.000 0.000 0.000 C7 C2 #2 C3 #3 H4 4 2 1 5 2 34.913 0.000 0.000 0.000 0.000 C8 C4 #4 C3 #3 H3 4 1 1 5 0 45.371 0.042 0.000 0.000 0.300 C8 C4 #4 C3 #3 H4 4 1 1 5 0 -70.610 0.023 0.000 0.000 0.300 C8 C4 #4 C5 #5 H5 4 1 1 5 0 62.227 0.001 0.000 0.000 0.300 C8 C4 #4 C5 #5 H6 4 1 1 5 0 -51.304 0.015 0.000 0.000 0.300 C9 C4 #4 C3 #3 H3 4 1 1 5 0 164.749 0.045 0.000 0.000 0.300 C9 C4 #4 C3 #3 H4 4 1 1 5 0 48.767 0.025 0.000 0.000 0.300 C9 C4 #4 C5 #5 H5 4 1 1 5 0 -58.428 0.001 0.000 0.000 0.300 C9 C4 #4 C5 #5 H6 4 1 1 5 0 -171.959 0.013 0.000 0.000 0.300 C10 C6 #6 C1 #1 N1 4 1 2 40 0 -61.530 0.000 0.000 0.000 0.000 C10 C6 #6 C5 #5 H5 4 1 1 5 0 35.864 0.105 0.000 0.000 0.300 C10 C6 #6 C5 #5 H6 4 1 1 5 0 150.127 0.149 0.000 0.000 0.300 C11 C6 #6 C1 #1 N1 4 1 2 40 0 57.269 0.000 0.000 0.000 0.000 C11 C6 #6 C5 #5 H5 4 1 1 5 0 -82.266 0.091 0.000 0.000 0.300 C11 C6 #6 C5 #5 H6 4 1 1 5 0 31.997 0.134 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = -3.9048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.507 21.035 51.232 -30.197 12.996 -0.525 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.947 1.626 2.706 -1.080 -1.270 4.075 0.067 C5 #5 C2 #2 2.903 1.938 3.128 -1.191 0.000 4.075 0.067 C6 #6 C3 #3 3.000 0.853 1.642 -0.789 6.073 3.938 0.068 C7 #7 C4 #4 3.826 -0.056 0.138 -0.195 12.647 4.053 0.067 C7 #7 C5 #5 4.332 -0.058 0.028 -0.086 0.000 4.053 0.067 C7 #7 C6 #6 3.871 -0.061 0.119 -0.180 16.821 4.053 0.067 C8 #8 C1 #1 4.337 -0.064 0.041 -0.105 -1.033 4.174 0.068 C8 #8 C2 #2 3.811 -0.034 0.211 -0.245 -1.686 4.174 0.068 C8 #8 C6 #6 3.873 -0.061 0.119 -0.180 12.200 4.053 0.067 C9 #9 C1 #1 3.408 0.277 0.783 -0.506 -1.310 4.174 0.068 C9 #9 C2 #2 3.143 1.002 1.853 -0.851 -2.039 4.174 0.068 C9 #9 C6 #6 3.139 0.666 1.367 -0.701 15.011 4.053 0.067 C9 #9 C7 #7 4.237 -0.067 0.053 -0.119 13.613 4.154 0.068 C10 #10 C2 #2 3.526 0.126 0.532 -0.406 -1.821 4.174 0.068 C10 #10 C3 #3 4.010 -0.067 0.077 -0.143 4.037 4.053 0.067 C10 #10 C4 #4 3.337 0.230 0.703 -0.473 10.503 4.053 0.067 C10 #10 C7 #7 4.735 -0.045 0.012 -0.057 12.196 4.154 0.068 C10 #10 C8 #8 4.611 -0.051 0.017 -0.068 9.084 4.154 0.068 C10 #10 C9 #9 3.220 0.665 1.372 -0.706 12.949 4.154 0.068 C11 #11 C2 #2 3.542 0.111 0.505 -0.394 -1.812 4.174 0.068 C11 #11 C3 #3 4.080 -0.067 0.061 -0.128 3.968 4.053 0.067 C11 #11 C4 #4 3.803 -0.053 0.149 -0.203 9.233 4.053 0.067 C11 #11 C7 #7 4.724 -0.046 0.013 -0.058 12.223 4.154 0.068 C11 #11 C9 #9 4.555 -0.054 0.020 -0.074 9.197 4.154 0.068 N1 #12 C3 #3 3.806 -0.068 0.100 -0.168 -8.034 3.914 0.070 N1 #12 C4 #4 4.313 -0.054 0.020 -0.074 -27.401 3.914 0.070 N1 #12 C5 #5 3.874 -0.070 0.080 -0.149 0.000 3.914 0.070 N1 #12 C7 #7 2.823 2.416 3.784 -1.367 -38.399 4.032 0.068 N1 #12 C9 #9 4.589 -0.046 0.013 -0.058 -23.005 4.032 0.068 N1 #12 C10 #10 3.000 1.183 2.110 -0.927 -26.247 4.032 0.068 N1 #12 C11 #11 2.952 1.445 2.472 -1.027 -26.664 4.032 0.068 N2 #13 C1 #1 3.489 0.070 0.431 -0.361 1.497 4.055 0.068 N2 #13 C3 #3 3.519 -0.016 0.263 -0.279 -5.373 3.914 0.070 N2 #13 N1 #12 3.576 -0.042 0.207 -0.250 45.920 3.890 0.072 N3 #14 C3 #3 3.438 0.023 0.348 -0.325 -5.497 3.914 0.070 N3 #14 C5 #5 3.443 0.020 0.342 -0.322 0.000 3.914 0.070 N3 #14 C9 #9 3.439 0.096 0.480 -0.385 -14.199 4.032 0.068 N4 #15 C1 #1 4.090 -0.068 0.061 -0.128 1.707 4.055 0.068 N4 #15 C2 #2 3.913 -0.065 0.107 -0.171 3.417 4.055 0.068 N4 #15 C3 #3 3.457 0.012 0.326 -0.314 -5.468 3.914 0.070 N4 #15 C5 #5 3.504 -0.010 0.278 -0.288 0.000 3.914 0.070 N4 #15 C6 #6 3.892 -0.070 0.075 -0.145 -25.258 3.914 0.070 N4 #15 C8 #8 3.435 0.099 0.487 -0.388 -14.216 4.032 0.068 N4 #15 C10 #10 3.561 0.012 0.319 -0.307 -18.294 4.032 0.068 N4 #15 N3 #14 4.348 -0.053 0.017 -0.070 23.436 3.890 0.072 N5 #16 C1 #1 3.493 0.067 0.425 -0.358 1.496 4.055 0.068 N5 #16 C2 #2 4.503 -0.051 0.017 -0.068 2.974 4.055 0.068 N5 #16 C4 #4 4.189 -0.060 0.029 -0.089 -17.456 3.914 0.070 N5 #16 C5 #5 3.473 0.004 0.308 -0.304 0.000 3.914 0.070 N5 #16 C9 #9 3.719 -0.043 0.188 -0.232 -17.527 4.032 0.068 N5 #16 C11 #11 3.429 0.105 0.498 -0.392 -14.244 4.032 0.068 N5 #16 N1 #12 3.782 -0.070 0.103 -0.173 43.446 3.890 0.072 N5 #16 N4 #15 3.719 -0.066 0.128 -0.194 27.345 3.890 0.072 N6 #17 C1 #1 3.477 0.079 0.448 -0.369 1.503 4.055 0.068 N6 #17 C2 #2 4.510 -0.051 0.017 -0.068 2.969 4.055 0.068 N6 #17 C5 #5 3.423 0.032 0.367 -0.335 0.000 3.914 0.070 N6 #17 C10 #10 3.445 0.091 0.471 -0.381 -14.177 4.032 0.068 N6 #17 N1 #12 3.713 -0.066 0.130 -0.196 44.243 3.890 0.072 N6 #17 N5 #16 4.322 -0.054 0.018 -0.072 23.571 3.890 0.072 H1 #18 C2 #2 2.653 0.284 0.599 -0.315 -2.698 3.403 0.031 H1 #18 C6 #6 3.468 -0.030 0.016 -0.045 15.239 3.276 0.033 H1 #18 C7 #7 2.518 0.543 0.971 -0.427 25.450 3.384 0.032 H2 #19 C2 #2 3.328 -0.031 0.042 -0.072 -2.159 3.403 0.031 H2 #19 C6 #6 2.700 0.111 0.343 -0.232 19.495 3.276 0.033 H2 #19 C10 #10 2.869 0.053 0.238 -0.185 16.251 3.384 0.032 H2 #19 C11 #11 2.813 0.088 0.298 -0.210 16.568 3.384 0.032 H3 #20 C1 #1 3.090 0.105 0.291 -0.186 0.000 3.793 0.025 H3 #20 C5 #5 2.854 0.194 0.447 -0.253 0.000 3.599 0.028 H3 #20 C6 #6 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H3 #20 C7 #7 2.884 0.290 0.571 -0.281 0.000 3.763 0.025 H3 #20 C8 #8 2.586 1.078 1.643 -0.564 0.000 3.763 0.025 H3 #20 C9 #9 3.407 -0.009 0.087 -0.096 0.000 3.763 0.025 H3 #20 N2 #13 3.795 -0.026 0.013 -0.039 0.000 3.563 0.030 H3 #20 N3 #14 3.335 -0.023 0.068 -0.092 0.000 3.563 0.030 H4 #21 C1 #1 3.344 0.005 0.117 -0.112 0.000 3.793 0.025 H4 #21 C5 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H4 #21 C7 #7 2.606 0.996 1.533 -0.538 0.000 3.763 0.025 H4 #21 C8 #8 2.773 0.489 0.851 -0.362 0.000 3.763 0.025 H4 #21 C9 #9 2.623 0.930 1.446 -0.516 0.000 3.763 0.025 H4 #21 N2 #13 3.398 -0.027 0.054 -0.081 0.000 3.563 0.030 H4 #21 N3 #14 3.619 -0.029 0.024 -0.054 0.000 3.563 0.030 H4 #21 N4 #15 3.399 -0.027 0.054 -0.081 0.000 3.563 0.030 H5 #22 C1 #1 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H5 #22 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #22 C3 #3 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H5 #22 C8 #8 2.723 0.609 1.015 -0.406 0.000 3.763 0.025 H5 #22 C9 #9 2.746 0.552 0.937 -0.385 0.000 3.763 0.025 H5 #22 C10 #10 2.563 1.180 1.777 -0.597 0.000 3.763 0.025 H5 #22 C11 #11 2.882 0.293 0.576 -0.282 0.000 3.763 0.025 H5 #22 N3 #14 3.538 -0.030 0.033 -0.062 0.000 3.563 0.030 H5 #22 N4 #15 3.580 -0.030 0.028 -0.058 0.000 3.563 0.030 H5 #22 N5 #16 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030 H5 #22 N6 #17 3.739 -0.027 0.016 -0.043 0.000 3.563 0.030 H6 #23 C1 #1 3.079 0.113 0.303 -0.191 0.000 3.793 0.025 H6 #23 C2 #2 3.252 0.029 0.163 -0.134 0.000 3.793 0.025 H6 #23 C3 #3 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H6 #23 C8 #8 2.593 1.049 1.604 -0.555 0.000 3.763 0.025 H6 #23 C9 #9 3.416 -0.010 0.084 -0.094 0.000 3.763 0.025 H6 #23 C10 #10 3.370 -0.004 0.099 -0.103 0.000 3.763 0.025 H6 #23 C11 #11 2.469 1.703 2.461 -0.757 0.000 3.763 0.025 H6 #23 N3 #14 3.357 -0.025 0.063 -0.088 0.000 3.563 0.030 H6 #23 N6 #17 3.170 0.000 0.127 -0.127 0.000 3.563 0.030 H6 #23 H3 #20 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FIKZOO10: 4-PHENYLTHIAZOLE-2(3H)-THIONE 9909908411 MOL halgren O E = 11.5533 G = 9.06E-07 MMFF94S New Structure Name/Conformational Index: FIKZOO10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 2 C8 #8 2 C9 #9 3 N1 #10 10 S1 #11 15 S2 #12 16 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=C C8 #8 C=C C9 #9 C=SN N1 #10 NC=S S1 #11 S S2 #12 S=C H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HNCS OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.028 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.081 C8 #8 -0.049 C9 #9 0.581 N1 #10 -0.539 S1 #11 -0.242 S2 #12 -0.380 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.370 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 S1 #11 0.000 S2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.55329 Bond Stretching 1.80027 Angle Bending 8.50040 Out-of-Plane Bending 0.00446 Stretch-Bend -0.62942 Bond Torsion Rotatable Bonds 4.05700 Ring Bonds 0.03314 Total Torsion 4.09014 Nonbonded vdW Repulsion 31.69105 vdW Attraction -16.39708 Net vdW 15.29397 Electrostatic -17.50654 RMS gradient = 3.21E-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 0.312 5.573 C1 #1 C6 #6 37 37 0 1.402 1.374 0.028 0.303 5.573 C1 #1 C7 #7 37 2 1 1.465 1.449 0.016 0.090 5.007 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.204 5.573 C2 #2 H1 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.141 5.573 C3 #3 H2 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.393 1.374 0.019 0.140 5.573 C4 #4 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.208 5.573 C5 #5 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H5 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 2 2 0 1.341 1.333 0.008 0.045 9.505 C7 #7 N1 #10 2 10 0 1.374 1.362 0.012 0.067 6.329 C8 #8 S1 #11 2 15 0 1.743 1.720 0.023 0.139 3.896 C8 #8 H6 #18 2 5 0 1.081 1.083 -0.002 0.001 5.170 C9 #9 N1 #10 3 10 0 1.375 1.369 0.006 0.016 5.829 C9 #9 S1 #11 3 15 0 1.763 1.748 0.015 0.054 3.536 C9 #9 S2 #12 3 16 0 1.653 1.665 -0.012 0.050 4.735 N1 #10 H7 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663 TOTAL BOND STRAIN ENERGY = 1.8003 OPTIMOL-ANALYZE> # angles A N G L E B E N 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 0 118.695 119.977 -1.282 0.024 0.669 C2 C1 #1 C7 37 37 2 1 120.438 119.695 0.743 0.009 0.712 C6 C1 #1 C7 37 37 2 1 120.863 119.695 1.168 0.021 0.712 C1 C2 #2 C3 37 37 37 0 120.641 119.977 0.664 0.006 0.669 C1 C2 #2 H1 37 37 5 0 120.578 120.571 0.007 0.000 0.563 C3 C2 #2 H1 37 37 5 0 118.772 120.571 -1.799 0.040 0.563 C2 C3 #3 C4 37 37 37 0 120.050 119.977 0.073 0.000 0.669 C2 C3 #3 H2 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C4 C3 #3 H2 37 37 5 0 119.964 120.571 -0.607 0.005 0.563 C3 C4 #4 C5 37 37 37 0 119.922 119.977 -0.055 0.000 0.669 C3 C4 #4 H3 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C5 C4 #4 H3 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C4 C5 #5 C6 37 37 37 0 120.072 119.977 0.095 0.000 0.669 C4 C5 #5 H4 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C6 C5 #5 H4 37 37 5 0 119.955 120.571 -0.616 0.005 0.563 C1 C6 #6 C5 37 37 37 0 120.620 119.977 0.643 0.006 0.669 C1 C6 #6 H5 37 37 5 0 120.648 120.571 0.077 0.000 0.563 C5 C6 #6 H5 37 37 5 0 118.727 120.571 -1.844 0.043 0.563 C1 C7 #7 C8 37 2 2 1 125.933 117.508 8.425 0.876 0.598 C1 C7 #7 N1 37 2 10 1 121.018 117.139 3.879 0.328 1.021 C8 C7 #7 N1 2 2 10 0 113.046 120.828 -7.782 1.404 1.003 C7 C8 #8 S1 2 2 15 0 111.651 121.553 -9.902 2.139 0.931 C7 C8 #8 H6 2 2 5 0 126.116 121.004 5.112 0.296 0.535 S1 C8 #8 H6 15 2 5 0 122.229 119.562 2.667 0.084 0.546 N1 C9 #9 S1 10 3 15 0 107.890 112.206 -4.316 0.491 1.167 N1 C9 #9 S2 10 3 16 0 124.617 123.150 1.467 0.047 1.005 S1 C9 #9 S2 15 3 16 0 127.493 124.329 3.164 0.211 0.981 C7 N1 #10 C9 2 10 3 0 116.164 120.703 -4.539 0.466 1.000 C7 N1 #10 H7 2 10 28 0 122.725 118.553 4.172 0.236 0.638 C9 N1 #10 H7 3 10 28 0 121.097 120.277 0.820 0.008 0.575 C8 S1 #11 C9 2 15 3 0 91.249 98.813 -7.564 1.741 1.318 TOTAL ANGLE STRAIN ENERGY = 8.5004 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -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 0 118.695 -1.282 0.029 0.038 -0.411 C6 C1 #1 C2 37 37 37 0 118.695 -1.282 0.028 0.037 -0.411 C2 C1 #1 C7 37 37 2 1 120.438 0.743 0.029 0.013 0.235 C7 C1 #1 C2 2 37 37 1 120.438 0.743 0.016 0.010 0.321 C6 C1 #1 C7 37 37 2 1 120.863 1.168 0.028 0.020 0.235 C7 C1 #1 C6 2 37 37 1 120.863 1.168 0.016 0.015 0.321 C1 C2 #2 C3 37 37 37 0 120.641 0.664 0.029 -0.020 -0.411 C3 C2 #2 C1 37 37 37 0 120.641 0.664 0.023 -0.016 -0.411 C1 C2 #2 H1 37 37 5 0 120.578 0.007 0.029 0.000 0.250 H1 C2 #2 C1 5 37 37 0 120.578 0.007 0.004 0.000 0.279 C3 C2 #2 H1 37 37 5 0 118.772 -1.799 0.023 -0.026 0.250 H1 C2 #2 C3 5 37 37 0 118.772 -1.799 0.004 -0.005 0.279 C2 C3 #3 C4 37 37 37 0 120.050 0.073 0.023 -0.002 -0.411 C4 C3 #3 C2 37 37 37 0 120.050 0.073 0.019 -0.001 -0.411 C2 C3 #3 H2 37 37 5 0 119.985 -0.586 0.023 -0.008 0.250 H2 C3 #3 C2 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279 C4 C3 #3 H2 37 37 5 0 119.964 -0.607 0.019 -0.007 0.250 H2 C3 #3 C4 5 37 37 0 119.964 -0.607 0.003 -0.001 0.279 C3 C4 #4 C5 37 37 37 0 119.922 -0.055 0.019 0.001 -0.411 C5 C4 #4 C3 37 37 37 0 119.922 -0.055 0.019 0.001 -0.411 C3 C4 #4 H3 37 37 5 0 120.042 -0.529 0.019 -0.006 0.250 H3 C4 #4 C3 5 37 37 0 120.042 -0.529 0.003 -0.001 0.279 C5 C4 #4 H3 37 37 5 0 120.036 -0.535 0.019 -0.006 0.250 H3 C4 #4 C5 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 120.072 0.095 0.019 -0.002 -0.411 C6 C5 #5 C4 37 37 37 0 120.072 0.095 0.023 -0.002 -0.411 C4 C5 #5 H4 37 37 5 0 119.972 -0.599 0.019 -0.007 0.250 H4 C5 #5 C4 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C6 C5 #5 H4 37 37 5 0 119.955 -0.616 0.023 -0.009 0.250 H4 C5 #5 C6 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.620 0.643 0.028 -0.019 -0.411 C5 C6 #6 C1 37 37 37 0 120.620 0.643 0.023 -0.015 -0.411 C1 C6 #6 H5 37 37 5 0 120.648 0.077 0.028 0.001 0.250 H5 C6 #6 C1 5 37 37 0 120.648 0.077 0.004 0.000 0.279 C5 C6 #6 H5 37 37 5 0 118.727 -1.844 0.023 -0.027 0.250 H5 C6 #6 C5 5 37 37 0 118.727 -1.844 0.004 -0.005 0.279 C1 C7 #7 C8 37 2 2 2 125.933 8.425 0.016 0.058 0.172 C8 C7 #7 C1 2 2 37 2 125.933 8.425 0.008 0.025 0.143 C1 C7 #7 N1 37 2 10 2 121.018 3.879 0.016 0.047 0.300 N1 C7 #7 C1 10 2 37 2 121.018 3.879 0.012 0.036 0.300 C8 C7 #7 N1 2 2 10 0 113.046 -7.782 0.008 -0.048 0.300 N1 C7 #7 C8 10 2 2 0 113.046 -7.782 0.012 -0.072 0.300 C7 C8 #8 S1 2 2 15 0 111.651 -9.902 0.008 -0.061 0.300 S1 C8 #8 C7 15 2 2 0 111.651 -9.902 0.023 -0.283 0.500 C7 C8 #8 H6 2 2 5 0 126.116 5.112 0.008 0.022 0.207 H6 C8 #8 C7 5 2 2 0 126.116 5.112 -0.002 -0.004 0.157 S1 C8 #8 H6 15 2 5 0 122.229 2.667 0.023 0.053 0.350 H6 C8 #8 S1 5 2 15 0 122.229 2.667 -0.002 -0.001 0.050 N1 C9 #9 S1 10 3 15 0 107.890 -4.316 0.006 -0.020 0.300 S1 C9 #9 N1 15 3 10 0 107.890 -4.316 0.015 -0.080 0.500 N1 C9 #9 S2 10 3 16 0 124.617 1.467 0.006 0.007 0.300 S2 C9 #9 N1 16 3 10 0 124.617 1.467 -0.012 -0.022 0.500 S1 C9 #9 S2 15 3 16 0 127.493 3.164 0.015 0.059 0.500 S2 C9 #9 S1 16 3 15 0 127.493 3.164 -0.012 -0.048 0.500 C7 N1 #10 C9 2 10 3 0 116.164 -4.539 0.012 -0.042 0.300 C9 N1 #10 C7 3 10 2 0 116.164 -4.539 0.006 -0.021 0.300 C7 N1 #10 H7 2 10 28 0 122.725 4.172 0.012 0.039 0.300 H7 N1 #10 C7 28 10 2 0 122.725 4.172 -0.004 -0.004 0.100 C9 N1 #10 H7 3 10 28 0 121.097 0.820 0.006 0.002 0.137 H7 N1 #10 C9 28 10 3 0 121.097 0.820 -0.004 -0.001 0.066 C8 S1 #11 C9 2 15 3 0 91.249 -7.564 0.023 -0.130 0.300 C9 S1 #11 C8 3 15 2 0 91.249 -7.564 0.015 -0.084 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6294 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 2 0.616 0.000 0.031 C2 C1 C7 C6 #6 37 37 2 37 -0.627 0.000 0.031 C6 C1 C7 C2 #2 37 37 2 37 0.630 0.000 0.031 C1 C2 C3 H1 #13 37 37 37 5 0.945 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 -0.944 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 0.928 0.000 0.015 C2 C3 C4 H2 #14 37 37 37 5 0.188 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.188 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.188 0.000 0.015 C3 C4 C5 H3 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #16 37 37 37 5 -0.174 0.000 0.015 C4 C5 H4 C6 #6 37 37 5 37 0.174 0.000 0.015 C6 C5 H4 C4 #4 37 37 5 37 -0.174 0.000 0.015 C1 C6 C5 H5 #17 37 37 37 5 0.694 0.000 0.015 C1 C6 H5 C5 #5 37 37 5 37 -0.694 0.000 0.015 C5 C6 H5 C1 #1 37 37 5 37 0.681 0.000 0.015 C1 C7 C8 N1 #10 37 2 2 10 -0.500 0.000 0.020 C1 C7 N1 C8 #8 37 2 10 2 0.473 0.000 0.020 C8 C7 N1 C1 #1 2 2 10 37 -0.440 0.000 0.020 C7 C8 S1 H6 #18 2 2 15 5 0.596 0.000 0.020 C7 C8 H6 S1 #11 2 2 5 15 -0.686 0.000 0.020 S1 C8 H6 C7 #7 15 2 5 2 0.655 0.000 0.020 N1 C9 S1 S2 #12 10 3 15 16 0.069 0.000 0.130 N1 C9 S2 S1 #11 10 3 16 15 -0.080 0.000 0.130 S1 C9 S2 N1 #10 15 3 16 10 0.083 0.000 0.130 C7 N1 C9 H7 #19 2 10 3 28 1.135 0.000 0.015 C7 N1 H7 C9 #9 2 10 28 3 -1.211 0.000 0.015 C9 N1 H7 C7 #7 3 10 28 2 1.190 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0045 OPTIMOL-ANALYZE> # torsion T O R S I O N 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 0.171 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H4 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 C1 C7 #7 C8 #8 S1 37 2 2 15 0 179.554 0.001 0.000 12.000 0.000 C1 C7 #7 C8 #8 H6 37 2 2 5 0 0.292 0.000 0.000 12.000 0.000 C1 C7 #7 N1 #10 C9 37 2 10 3 2 -179.652 0.000 0.000 6.000 0.000 C1 C7 #7 N1 #10 H7 37 2 10 28 2 1.697 0.005 0.000 6.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.173 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H5 37 37 37 5 0 -179.020 0.002 0.000 7.000 0.000 C2 C1 #1 C7 #7 C8 37 37 2 2 1 -134.335 1.165 0.000 1.542 0.434 C2 C1 #1 C7 #7 N1 37 37 2 10 1 45.081 1.003 0.000 2.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.028 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.241 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 2 0 -179.527 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.039 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.759 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.093 0.002 0.000 7.000 0.000 C4 C5 #5 C6 #6 H5 37 37 37 5 0 179.174 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 179.754 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 C7 37 37 37 2 0 179.455 0.001 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -179.144 0.002 0.000 7.000 0.000 C6 C1 #1 C7 #7 C8 37 37 2 2 1 46.395 0.861 0.000 1.542 0.434 C6 C1 #1 C7 #7 N1 37 37 2 10 1 -134.189 1.028 0.000 2.000 0.000 C6 C5 #5 C4 #4 H3 37 37 37 5 0 179.954 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H1 2 37 37 5 0 1.571 0.005 0.000 7.000 0.000 C7 C1 #1 C6 #6 H5 2 37 37 5 0 0.262 0.000 0.000 7.000 0.000 C7 C8 #8 S1 #11 C9 2 2 15 3 0 -0.012 0.000 0.000 1.423 0.000 C7 N1 #10 C9 #9 S1 2 10 3 15 0 0.149 0.000 0.000 6.000 0.000 C7 N1 #10 C9 #9 S2 2 10 3 16 0 -179.767 0.000 0.000 6.000 0.000 C8 C7 #7 N1 #10 C9 2 2 10 3 0 -0.166 0.000 0.000 6.000 0.000 C8 C7 #7 N1 #10 H7 2 2 10 28 0 -178.817 0.003 0.000 6.000 0.000 C8 S1 #11 C9 #9 N1 2 15 3 10 0 -0.074 0.000 0.000 1.423 0.000 C8 S1 #11 C9 #9 S2 2 15 3 16 0 179.838 0.000 0.000 1.423 0.000 C9 S1 #11 C8 #8 H6 3 15 2 5 0 179.283 0.000 0.000 1.423 0.000 N1 C7 #7 C8 #8 S1 10 2 2 15 0 0.098 0.000 0.000 12.000 0.000 N1 C7 #7 C8 #8 H6 10 2 2 5 0 -179.164 0.003 0.000 12.000 0.000 S1 C9 #9 N1 #10 H7 15 3 10 28 0 178.823 0.003 0.000 6.000 0.000 S2 C9 #9 N1 #10 H7 16 3 10 28 0 -1.093 0.002 0.000 6.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 -0.689 0.001 0.000 7.000 0.000 H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.239 0.000 0.000 7.000 0.000 H3 C4 #4 C5 #5 H4 5 37 37 5 0 -0.248 0.000 0.000 7.000 0.000 H4 C5 #5 C6 #6 H5 5 37 37 5 0 -0.624 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.0901 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.844 15.294 31.691 -16.397 -17.507 4.057 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.810 3.761 5.552 -1.791 -0.371 4.193 0.068 C5 #5 C2 #2 2.788 4.060 5.942 -1.882 1.975 4.193 0.068 C6 #6 C3 #3 2.788 4.052 5.932 -1.880 1.974 4.193 0.068 C7 #7 C3 #3 3.773 -0.017 0.253 -0.270 -0.788 4.193 0.068 C7 #7 C4 #4 4.275 -0.067 0.053 -0.120 -0.928 4.193 0.068 C7 #7 C5 #5 3.777 -0.018 0.250 -0.268 -0.787 4.193 0.068 C8 #8 C2 #2 3.641 0.047 0.387 -0.340 0.496 4.193 0.068 C8 #8 C3 #3 4.850 -0.042 0.010 -0.052 0.498 4.193 0.068 C8 #8 C5 #5 4.464 -0.060 0.030 -0.090 0.541 4.193 0.068 C8 #8 C6 #6 3.107 1.233 2.177 -0.943 0.580 4.193 0.068 C9 #9 C1 #1 3.699 -0.022 0.238 -0.260 1.096 4.095 0.067 C9 #9 C2 #2 4.343 -0.060 0.031 -0.091 -6.588 4.095 0.067 N1 #10 C2 #2 3.026 1.131 2.035 -0.904 6.547 4.055 0.068 N1 #10 C3 #3 4.376 -0.057 0.025 -0.082 6.066 4.055 0.068 N1 #10 C6 #6 3.630 -0.010 0.269 -0.279 5.471 4.055 0.068 S1 #11 C1 #1 3.995 -0.099 0.323 -0.423 -0.423 4.286 0.134 S1 #11 C2 #2 4.962 -0.082 0.020 -0.102 2.405 4.286 0.134 S1 #11 C6 #6 4.747 -0.101 0.035 -0.137 2.513 4.286 0.134 S2 #12 C1 #1 5.155 -0.079 0.019 -0.099 -0.689 4.459 0.128 S2 #12 C7 #7 3.906 0.052 0.657 -0.605 -1.928 4.459 0.128 S2 #12 C8 #8 4.148 -0.092 0.317 -0.410 1.105 4.459 0.128 H1 #13 C4 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H1 #13 C5 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #13 C6 #6 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H1 #13 C7 #7 2.718 0.669 1.092 -0.423 1.088 3.793 0.025 H1 #13 C8 #8 3.876 -0.024 0.019 -0.043 -0.622 3.793 0.025 H1 #13 N1 #10 2.839 0.189 0.449 -0.259 -9.292 3.563 0.030 H2 #14 C1 #1 3.416 -0.007 0.091 -0.097 0.306 3.793 0.025 H2 #14 C5 #5 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #14 C6 #6 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #14 H1 #13 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3 #15 C1 #1 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025 H3 #15 C2 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 C6 #6 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 H2 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H4 #16 C1 #1 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H4 #16 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #16 C3 #3 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #17 C2 #2 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H5 #17 C3 #3 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #17 C4 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #17 C7 #7 2.727 0.643 1.057 -0.414 1.084 3.793 0.025 H5 #17 C8 #8 2.938 0.245 0.502 -0.257 -0.817 3.793 0.025 H5 #17 H4 #16 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H6 #18 C1 #1 2.855 0.364 0.673 -0.309 0.365 3.793 0.025 H6 #18 C2 #2 4.051 -0.021 0.010 -0.032 -1.822 3.793 0.025 H6 #18 C6 #6 3.062 0.124 0.321 -0.197 -2.401 3.793 0.025 H6 #18 C9 #9 3.567 -0.027 0.035 -0.062 6.001 3.633 0.027 H6 #18 N1 #10 3.302 -0.020 0.077 -0.098 -6.007 3.563 0.030 H6 #18 H5 #17 2.712 -0.011 0.067 -0.078 2.705 2.970 0.022 H7 #19 C1 #1 2.707 0.206 0.483 -0.277 0.949 3.403 0.031 H7 #19 C2 #2 2.869 0.062 0.252 -0.190 -6.315 3.403 0.031 H7 #19 C8 #8 3.214 -0.026 0.065 -0.091 -1.383 3.403 0.031 H7 #19 S2 #12 2.879 -0.028 0.032 -0.060 -11.954 2.912 0.028 H7 #19 H1 #13 2.541 -0.009 0.069 -0.078 7.113 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FILGEM : 5-CYANO-2-METHYL-(3,4'-BIPYRIDIN)-6(1H)-ONE (INOTROPIC CARD 9909908411 MOL halgren O E = 17.1304 G = 8.79E-07 MMFF94S New Structure Name/Conformational Index: FILGEM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 3 C4 #4 2 C5 #5 2 C6 #6 1 C7 #7 4 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N1 #13 10 N2 #14 42 N3 #15 38 O1 #16 7 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=ON C4 #4 C=C C5 #5 C=C C6 #6 CR C7 #7 CSP C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N1 #13 NC=O N2 #14 NSP N3 #15 NPYD O1 #16 O=CN H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.028 C2 #2 -0.029 C3 #3 0.616 C4 #4 0.079 C5 #5 -0.150 C6 #6 0.138 C7 #7 0.492 C8 #8 0.028 C9 #9 -0.150 C10 #10 0.160 C11 #11 0.160 C12 #12 -0.150 N1 #13 -0.539 N2 #14 -0.557 N3 #15 -0.620 O1 #16 -0.570 H1 #17 0.370 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.13041 Bond Stretching 2.07360 Angle Bending 4.30269 Out-of-Plane Bending 0.00232 Stretch-Bend 0.33026 Bond Torsion Rotatable Bonds 5.56888 Ring Bonds 2.18520 Total Torsion 7.75408 Nonbonded vdW Repulsion 56.89423 vdW Attraction -27.82838 Net vdW 29.06585 Electrostatic -26.39840 RMS gradient = 3.16E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.353 1.333 0.020 0.271 9.505 C1 #1 C5 #5 2 2 1 1.459 1.430 0.029 0.309 5.310 C1 #1 C8 #8 2 37 1 1.475 1.449 0.026 0.226 5.007 C2 #2 C6 #6 2 1 0 1.506 1.482 0.024 0.184 4.539 C2 #2 N1 #13 2 10 0 1.382 1.362 0.020 0.177 6.329 C3 #3 C4 #4 3 2 1 1.486 1.468 0.018 0.098 4.565 C3 #3 N1 #13 3 10 0 1.375 1.369 0.006 0.015 5.829 C3 #3 O1 #16 3 7 0 1.226 1.222 0.004 0.013 12.950 C4 #4 C5 #5 2 2 0 1.344 1.333 0.011 0.080 9.505 C4 #4 C7 #7 2 4 1 1.418 1.415 0.003 0.004 5.657 C5 #5 H2 #18 2 5 0 1.088 1.083 0.005 0.011 5.170 C6 #6 H3 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #6 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 H5 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #7 N2 #14 4 42 0 1.161 1.160 0.001 0.001 16.582 C8 #8 C9 #9 37 37 0 1.396 1.374 0.022 0.180 5.573 C8 #8 C12 #12 37 37 0 1.396 1.374 0.022 0.181 5.573 C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.042 5.573 C9 #9 H6 #22 37 5 0 1.085 1.084 0.001 0.000 5.306 C10 #10 N3 #15 37 38 0 1.350 1.333 0.017 0.116 5.737 C10 #10 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #11 C12 #12 37 37 0 1.384 1.374 0.010 0.042 5.573 C11 #11 N3 #15 37 38 0 1.350 1.333 0.017 0.116 5.737 C11 #11 H8 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C12 #12 H9 #25 37 5 0 1.085 1.084 0.001 0.000 5.306 N1 #13 H1 #17 10 28 0 1.014 1.015 -0.001 0.000 6.663 TOTAL BOND STRAIN ENERGY = 2.0736 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 2 2 2 1 118.709 121.550 -2.841 0.135 0.747 C2 C1 #1 C8 2 2 37 1 121.037 117.508 3.529 0.159 0.598 C5 C1 #1 C8 2 2 37 2 120.254 124.229 -3.975 0.291 0.817 C1 C2 #2 C6 2 2 1 0 126.316 122.141 4.175 0.249 0.672 C1 C2 #2 N1 2 2 10 0 119.127 120.828 -1.701 0.064 1.003 C6 C2 #2 N1 1 2 10 0 114.557 116.707 -2.150 0.104 1.015 C4 C3 #3 N1 2 3 10 1 115.948 111.721 4.227 0.396 1.042 C4 C3 #3 O1 2 3 7 1 122.819 122.623 0.196 0.001 0.936 N1 C3 #3 O1 10 3 7 0 121.234 127.152 -5.918 0.725 0.907 C3 C4 #4 C5 3 2 2 1 118.447 111.297 7.150 0.580 0.545 C3 C4 #4 C7 3 2 4 2 119.742 119.739 0.003 0.000 0.878 C5 C4 #4 C7 2 2 4 1 121.811 121.053 0.758 0.011 0.902 C1 C5 #5 C4 2 2 2 1 122.471 121.550 0.921 0.014 0.747 C1 C5 #5 H2 2 2 5 1 117.019 118.442 -1.423 0.021 0.463 C4 C5 #5 H2 2 2 5 0 120.510 121.004 -0.494 0.003 0.535 C2 C6 #6 H3 2 1 5 0 110.041 110.292 -0.251 0.001 0.632 C2 C6 #6 H4 2 1 5 0 113.666 110.292 3.374 0.154 0.632 C2 C6 #6 H5 2 1 5 0 110.044 110.292 -0.248 0.001 0.632 H3 C6 #6 H4 5 1 5 0 107.326 108.836 -1.510 0.026 0.516 H3 C6 #6 H5 5 1 5 0 108.240 108.836 -0.596 0.004 0.516 H4 C6 #6 H5 5 1 5 0 107.336 108.836 -1.500 0.026 0.516 C4 C7 #7 N2 2 4 42 1 176.761 180.000 -3.239 0.109 0.474 C1 C8 #8 C9 2 37 37 1 120.369 119.695 0.674 0.007 0.712 C1 C8 #8 C12 2 37 37 1 120.367 119.695 0.672 0.007 0.712 C9 C8 #8 C12 37 37 37 0 119.253 119.977 -0.724 0.008 0.669 C8 C9 #9 C10 37 37 37 0 118.167 119.977 -1.810 0.049 0.669 C8 C9 #9 H6 37 37 5 0 121.655 120.571 1.084 0.014 0.563 C10 C9 #9 H6 37 37 5 0 120.178 120.571 -0.393 0.002 0.563 C9 C10 #10 N3 37 37 38 0 123.729 126.139 -2.410 0.077 0.596 C9 C10 #10 H7 37 37 5 0 121.072 120.571 0.501 0.003 0.563 N3 C10 #10 H7 38 37 5 0 115.200 115.588 -0.388 0.002 0.693 C12 C11 #11 N3 37 37 38 0 123.730 126.139 -2.409 0.077 0.596 C12 C11 #11 H8 37 37 5 0 121.069 120.571 0.498 0.003 0.563 N3 C11 #11 H8 38 37 5 0 115.200 115.588 -0.388 0.002 0.693 C8 C12 #12 C11 37 37 37 0 118.165 119.977 -1.812 0.049 0.669 C8 C12 #12 H9 37 37 5 0 121.652 120.571 1.081 0.014 0.563 C11 C12 #12 H9 37 37 5 0 120.183 120.571 -0.388 0.002 0.563 C2 N1 #13 C3 2 10 3 0 125.298 120.703 4.595 0.448 1.000 C2 N1 #13 H1 2 10 28 0 119.843 118.553 1.290 0.023 0.638 C3 N1 #13 H1 3 10 28 0 114.859 120.277 -5.418 0.384 0.575 C10 N3 #15 C11 37 38 37 0 116.953 115.406 1.547 0.056 1.085 TOTAL ANGLE STRAIN ENERGY = 4.3027 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 2 2 2 1 118.709 -2.841 0.020 -0.032 0.219 C5 C1 #1 C2 2 2 2 1 118.709 -2.841 0.029 -0.052 0.250 C2 C1 #1 C8 2 2 37 2 121.037 3.529 0.020 0.026 0.143 C8 C1 #1 C2 37 2 2 2 121.037 3.529 0.026 0.039 0.172 C5 C1 #1 C8 2 2 37 3 120.254 -3.975 0.029 -0.088 0.300 C8 C1 #1 C5 37 2 2 3 120.254 -3.975 0.026 -0.077 0.300 C1 C2 #2 C6 2 2 1 0 126.316 4.175 0.020 0.044 0.207 C6 C2 #2 C1 1 2 2 0 126.316 4.175 0.024 0.052 0.203 C1 C2 #2 N1 2 2 10 0 119.127 -1.701 0.020 -0.026 0.300 N1 C2 #2 C1 10 2 2 0 119.127 -1.701 0.020 -0.026 0.300 C6 C2 #2 N1 1 2 10 0 114.557 -2.150 0.024 -0.039 0.300 N1 C2 #2 C6 10 2 1 0 114.557 -2.150 0.020 -0.033 0.300 C4 C3 #3 N1 2 3 10 1 115.948 4.227 0.018 0.056 0.298 N1 C3 #3 C4 10 3 2 1 115.948 4.227 0.006 0.039 0.600 C4 C3 #3 O1 2 3 7 1 122.819 0.196 0.018 0.002 0.214 O1 C3 #3 C4 7 3 2 1 122.819 0.196 0.004 0.001 0.794 N1 C3 #3 O1 10 3 7 0 121.234 -5.918 0.006 -0.032 0.353 O1 C3 #3 N1 7 3 10 0 121.234 -5.918 0.004 -0.042 0.771 C3 C4 #4 C5 3 2 2 2 118.447 7.150 0.018 0.035 0.112 C5 C4 #4 C3 2 2 3 2 118.447 7.150 0.011 0.030 0.155 C3 C4 #4 C7 3 2 4 3 119.742 0.003 0.018 0.000 0.300 C7 C4 #4 C3 4 2 3 3 119.742 0.003 0.003 0.000 0.300 C5 C4 #4 C7 2 2 4 2 121.811 0.758 0.011 0.006 0.300 C7 C4 #4 C5 4 2 2 2 121.811 0.758 0.003 0.002 0.300 C1 C5 #5 C4 2 2 2 1 122.471 0.921 0.029 0.017 0.250 C4 C5 #5 C1 2 2 2 1 122.471 0.921 0.011 0.006 0.219 C1 C5 #5 H2 2 2 5 1 117.019 -1.423 0.029 -0.028 0.267 H2 C5 #5 C1 5 2 2 1 117.019 -1.423 0.005 -0.003 0.159 C4 C5 #5 H2 2 2 5 0 120.510 -0.494 0.011 -0.003 0.207 H2 C5 #5 C4 5 2 2 0 120.510 -0.494 0.005 -0.001 0.157 C2 C6 #6 H3 2 1 5 0 110.041 -0.251 0.024 -0.004 0.234 H3 C6 #6 C2 5 1 2 0 110.041 -0.251 0.003 0.000 0.088 C2 C6 #6 H4 2 1 5 0 113.666 3.374 0.024 0.048 0.234 H4 C6 #6 C2 5 1 2 0 113.666 3.374 0.000 0.000 0.088 C2 C6 #6 H5 2 1 5 0 110.044 -0.248 0.024 -0.004 0.234 H5 C6 #6 C2 5 1 2 0 110.044 -0.248 0.003 0.000 0.088 H3 C6 #6 H4 5 1 5 0 107.326 -1.510 0.003 -0.001 0.115 H4 C6 #6 H3 5 1 5 0 107.326 -1.510 0.000 0.000 0.115 H3 C6 #6 H5 5 1 5 0 108.240 -0.596 0.003 0.000 0.115 H5 C6 #6 H3 5 1 5 0 108.240 -0.596 0.003 0.000 0.115 H4 C6 #6 H5 5 1 5 0 107.336 -1.500 0.000 0.000 0.115 H5 C6 #6 H4 5 1 5 0 107.336 -1.500 0.003 -0.001 0.115 C1 C8 #8 C9 2 37 37 1 120.369 0.674 0.026 0.014 0.321 C9 C8 #8 C1 37 37 2 1 120.369 0.674 0.022 0.009 0.235 C1 C8 #8 C12 2 37 37 1 120.367 0.672 0.026 0.014 0.321 C12 C8 #8 C1 37 37 2 1 120.367 0.672 0.022 0.009 0.235 C9 C8 #8 C12 37 37 37 0 119.253 -0.724 0.022 0.016 -0.411 C12 C8 #8 C9 37 37 37 0 119.253 -0.724 0.022 0.016 -0.411 C8 C9 #9 C10 37 37 37 0 118.167 -1.810 0.022 0.040 -0.411 C10 C9 #9 C8 37 37 37 0 118.167 -1.810 0.010 0.019 -0.411 C8 C9 #9 H6 37 37 5 0 121.655 1.084 0.022 0.015 0.250 H6 C9 #9 C8 5 37 37 0 121.655 1.084 0.001 0.000 0.279 C10 C9 #9 H6 37 37 5 0 120.178 -0.393 0.010 -0.003 0.250 H6 C9 #9 C10 5 37 37 0 120.178 -0.393 0.001 0.000 0.279 C9 C10 #10 N3 37 37 38 0 123.729 -2.410 0.010 0.027 -0.424 N3 C10 #10 C9 38 37 37 0 123.729 -2.410 0.017 0.048 -0.466 C9 C10 #10 H7 37 37 5 0 121.072 0.501 0.010 0.003 0.250 H7 C10 #10 C9 5 37 37 0 121.072 0.501 0.002 0.001 0.279 N3 C10 #10 H7 38 37 5 0 115.200 -0.388 0.017 -0.006 0.389 H7 C10 #10 N3 5 37 38 0 115.200 -0.388 0.002 -0.001 0.267 C12 C11 #11 N3 37 37 38 0 123.730 -2.409 0.010 0.026 -0.424 N3 C11 #11 C12 38 37 37 0 123.730 -2.409 0.017 0.048 -0.466 C12 C11 #11 H8 37 37 5 0 121.069 0.498 0.010 0.003 0.250 H8 C11 #11 C12 5 37 37 0 121.069 0.498 0.002 0.001 0.279 N3 C11 #11 H8 38 37 5 0 115.200 -0.388 0.017 -0.006 0.389 H8 C11 #11 N3 5 37 38 0 115.200 -0.388 0.002 -0.001 0.267 C8 C12 #12 C11 37 37 37 0 118.165 -1.812 0.022 0.041 -0.411 C11 C12 #12 C8 37 37 37 0 118.165 -1.812 0.010 0.019 -0.411 C8 C12 #12 H9 37 37 5 0 121.652 1.081 0.022 0.015 0.250 H9 C12 #12 C8 5 37 37 0 121.652 1.081 0.001 0.001 0.279 C11 C12 #12 H9 37 37 5 0 120.183 -0.388 0.010 -0.003 0.250 H9 C12 #12 C11 5 37 37 0 120.183 -0.388 0.001 0.000 0.279 C2 N1 #13 C3 2 10 3 0 125.298 4.595 0.020 0.070 0.300 C3 N1 #13 C2 3 10 2 0 125.298 4.595 0.006 0.021 0.300 C2 N1 #13 H1 2 10 28 0 119.843 1.290 0.020 0.020 0.300 H1 N1 #13 C2 28 10 2 0 119.843 1.290 -0.001 0.000 0.100 C3 N1 #13 H1 3 10 28 0 114.859 -5.418 0.006 -0.011 0.137 H1 N1 #13 C3 28 10 3 0 114.859 -5.418 -0.001 0.001 0.066 C10 N3 #15 C11 37 38 37 0 116.953 1.547 0.017 -0.023 -0.342 C11 N3 #15 C10 37 38 37 0 116.953 1.547 0.017 -0.023 -0.342 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3303 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C5 C8 #8 2 2 2 37 0.000 0.000 0.020 C2 C1 C8 C5 #5 2 2 37 2 0.000 0.000 0.020 C5 C1 C8 C2 #2 2 2 37 2 0.000 0.000 0.020 C1 C2 C6 N1 #13 2 2 1 10 0.000 0.000 0.020 C1 C2 N1 C6 #6 2 2 10 1 0.000 0.000 0.020 C6 C2 N1 C1 #1 1 2 10 2 0.000 0.000 0.020 C4 C3 N1 O1 #16 2 3 10 7 0.000 0.000 0.116 C4 C3 O1 N1 #13 2 3 7 10 0.000 0.000 0.116 N1 C3 O1 C4 #4 10 3 7 2 0.000 0.000 0.116 C3 C4 C5 C7 #7 3 2 2 4 0.000 0.000 0.020 C3 C4 C7 C5 #5 3 2 4 2 0.000 0.000 0.020 C5 C4 C7 C3 #3 2 2 4 3 0.000 0.000 0.020 C1 C5 C4 H2 #18 2 2 2 5 0.000 0.000 0.013 C1 C5 H2 C4 #4 2 2 5 2 0.000 0.000 0.013 C4 C5 H2 C1 #1 2 2 5 2 0.000 0.000 0.013 C1 C8 C9 C12 #12 2 37 37 37 -1.062 0.001 0.031 C1 C8 C12 C9 #9 2 37 37 37 1.062 0.001 0.031 C9 C8 C12 C1 #1 37 37 37 2 -1.051 0.001 0.031 C8 C9 C10 H6 #22 37 37 37 5 -0.102 0.000 0.015 C8 C9 H6 C10 #10 37 37 5 37 0.105 0.000 0.015 C10 C9 H6 C8 #8 37 37 5 37 -0.104 0.000 0.015 C9 C10 N3 H7 #23 37 37 38 5 0.000 0.000 0.046 C9 C10 H7 N3 #15 37 37 5 38 0.000 0.000 0.046 N3 C10 H7 C9 #9 38 37 5 37 0.000 0.000 0.046 C12 C11 N3 H8 #24 37 37 38 5 -0.064 0.000 0.046 C12 C11 H8 N3 #15 37 37 5 38 0.062 0.000 0.046 N3 C11 H8 C12 #12 38 37 5 37 -0.059 0.000 0.046 C8 C12 C11 H9 #25 37 37 37 5 0.099 0.000 0.015 C8 C12 H9 C11 #11 37 37 5 37 -0.102 0.000 0.015 C11 C12 H9 C8 #8 37 37 5 37 0.100 0.000 0.015 C2 N1 C3 H1 #17 2 10 3 28 0.000 0.000 0.015 C2 N1 H1 C3 #3 2 10 28 3 0.000 0.000 0.015 C3 N1 H1 C2 #2 3 10 28 2 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C6 #6 H3 2 2 1 5 0 -120.405 -0.716 0.501 -0.410 -0.535 C1 C2 #2 C6 #6 H4 2 2 1 5 0 -0.008 -0.034 0.501 -0.410 -0.535 C1 C2 #2 C6 #6 H5 2 2 1 5 0 120.403 -0.716 0.501 -0.410 -0.535 C1 C2 #2 N1 #13 C3 2 2 10 3 0 0.004 0.000 0.000 6.000 0.000 C1 C2 #2 N1 #13 H1 2 2 10 28 0 -179.996 0.000 0.000 6.000 0.000 C1 C5 #5 C4 #4 C3 2 2 2 3 0 0.001 0.000 0.000 12.000 0.000 C1 C5 #5 C4 #4 C7 2 2 2 4 0 -179.996 0.000 0.000 12.000 0.000 C1 C8 #8 C9 #9 C10 2 37 37 37 0 179.408 0.001 0.000 7.000 0.000 C1 C8 #8 C9 #9 H6 2 37 37 5 0 -0.711 0.001 0.000 7.000 0.000 C1 C8 #8 C12 #12 C11 2 37 37 37 0 -179.410 0.001 0.000 7.000 0.000 C1 C8 #8 C12 #12 H9 2 37 37 5 0 0.705 0.001 0.000 7.000 0.000 C2 C1 #1 C5 #5 C4 2 2 2 2 1 -0.002 0.971 0.094 1.621 0.877 C2 C1 #1 C5 #5 H2 2 2 2 5 1 -179.999 0.000 0.317 1.421 -0.870 C2 C1 #1 C8 #8 C9 2 2 37 37 1 90.615 1.766 0.000 1.542 0.434 C2 C1 #1 C8 #8 C12 2 2 37 37 1 -90.617 1.766 0.000 1.542 0.434 C2 N1 #13 C3 #3 C4 2 10 3 2 2 -0.005 0.000 0.000 6.000 0.000 C2 N1 #13 C3 #3 O1 2 10 3 7 0 -180.000 0.000 0.000 6.000 0.000 C3 C4 #4 C5 #5 H2 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C3 N1 #13 C2 #2 C6 3 10 2 1 0 179.999 0.000 0.000 6.000 0.000 C4 C3 #3 N1 #13 H1 2 3 10 28 2 179.996 0.000 0.000 6.561 0.294 C4 C5 #5 C1 #1 C8 2 2 2 37 1 179.998 0.000 0.000 1.800 0.000 C5 C1 #1 C2 #2 C6 2 2 2 1 0 -179.996 0.000 0.000 12.000 0.000 C5 C1 #1 C2 #2 N1 2 2 2 10 0 -0.001 0.000 0.000 12.000 0.000 C5 C1 #1 C8 #8 C9 2 2 37 37 1 -89.385 1.752 0.000 1.542 0.434 C5 C1 #1 C8 #8 C12 2 2 37 37 1 89.384 1.752 0.000 1.542 0.434 C5 C4 #4 C3 #3 N1 2 2 3 10 1 0.002 0.380 0.000 1.599 0.380 C5 C4 #4 C3 #3 O1 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000 C6 C2 #2 C1 #1 C8 1 2 2 37 0 0.005 0.000 0.000 12.000 0.000 C6 C2 #2 N1 #13 H1 1 2 10 28 0 -0.001 0.000 0.000 6.000 0.000 C7 C4 #4 C3 #3 N1 4 2 3 10 1 179.999 0.000 0.000 2.500 0.000 C7 C4 #4 C3 #3 O1 4 2 3 7 1 -0.006 0.000 0.000 2.500 0.000 C7 C4 #4 C5 #5 H2 4 2 2 5 0 0.002 0.000 0.000 12.000 0.000 C8 C1 #1 C2 #2 N1 37 2 2 10 0 -180.000 0.000 0.000 12.000 0.000 C8 C1 #1 C5 #5 H2 37 2 2 5 1 0.000 0.000 0.000 1.800 0.000 C8 C9 #9 C10 #10 N3 37 37 37 38 0 -0.212 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H7 37 37 37 5 0 179.851 0.000 0.000 7.000 0.000 C8 C12 #12 C11 #11 N3 37 37 37 38 0 0.216 0.000 0.000 7.000 0.000 C8 C12 #12 C11 #11 H8 37 37 37 5 0 -179.859 0.000 0.000 7.000 0.000 C9 C8 #8 C12 #12 C11 37 37 37 37 0 -0.628 0.001 0.000 7.000 0.000 C9 C8 #8 C12 #12 H9 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000 C9 C10 #10 N3 #15 C11 37 37 38 37 0 -0.199 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 C12 37 37 37 37 0 0.626 0.001 0.000 7.000 0.000 C10 N3 #15 C11 #11 C12 37 38 37 37 0 0.196 0.000 0.000 7.000 0.000 C10 N3 #15 C11 #11 H8 37 38 37 5 0 -179.733 0.000 0.000 7.000 0.000 C11 N3 #15 C10 #10 H7 37 38 37 5 0 179.742 0.000 0.000 7.000 0.000 C12 C8 #8 C9 #9 H6 37 37 37 5 0 -179.493 0.001 0.000 7.000 0.000 N1 C2 #2 C6 #6 H3 10 2 1 5 0 59.600 0.000 0.000 0.000 0.000 N1 C2 #2 C6 #6 H4 10 2 1 5 0 179.996 0.000 0.000 0.000 0.000 N1 C2 #2 C6 #6 H5 10 2 1 5 0 -59.592 0.000 0.000 0.000 0.000 N3 C10 #10 C9 #9 H6 38 37 37 5 0 179.906 0.000 0.000 7.000 0.000 N3 C11 #11 C12 #12 H9 38 37 37 5 0 -179.898 0.000 0.000 7.000 0.000 O1 C3 #3 N1 #13 H1 7 3 10 28 0 0.001 0.827 1.168 4.857 -0.341 H6 C9 #9 C10 #10 H7 5 37 37 5 0 -0.031 0.000 0.000 7.000 0.000 H8 C11 #11 C12 #12 H9 5 37 37 5 0 0.028 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.7541 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.236 29.066 56.894 -27.828 -26.398 5.569 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.836 2.653 4.087 -1.434 -1.509 4.095 0.067 C4 #4 C2 #2 2.831 3.485 5.190 -1.705 -0.200 4.193 0.068 C6 #6 C3 #3 3.751 -0.058 0.135 -0.194 5.575 3.961 0.068 C6 #6 C4 #4 4.331 -0.059 0.030 -0.089 0.832 4.075 0.067 C6 #6 C5 #5 3.860 -0.058 0.132 -0.190 -1.320 4.075 0.067 C7 #7 C1 #1 3.768 -0.021 0.243 -0.264 -0.912 4.174 0.068 C7 #7 C2 #2 4.249 -0.067 0.054 -0.120 -1.110 4.174 0.068 C8 #8 C3 #3 4.311 -0.061 0.034 -0.096 1.331 4.095 0.067 C8 #8 C4 #4 3.788 -0.022 0.241 -0.263 0.146 4.193 0.068 C8 #8 C6 #6 3.006 1.280 2.233 -0.952 0.320 4.075 0.067 C9 #9 C2 #2 3.333 0.450 1.052 -0.602 0.322 4.193 0.068 C9 #9 C4 #4 4.612 -0.053 0.020 -0.073 -0.848 4.193 0.068 C9 #9 C5 #5 3.392 0.330 0.867 -0.537 1.628 4.193 0.068 C9 #9 C6 #6 3.647 -0.009 0.265 -0.274 -1.862 4.075 0.067 C10 #10 C1 #1 3.745 -0.007 0.277 -0.283 -0.298 4.193 0.068 C10 #10 C2 #2 4.570 -0.055 0.022 -0.077 -0.336 4.193 0.068 C10 #10 C5 #5 4.618 -0.053 0.019 -0.072 -1.707 4.193 0.068 C10 #10 C6 #6 4.637 -0.045 0.012 -0.057 1.566 4.075 0.067 C11 #11 C1 #1 3.745 -0.007 0.277 -0.283 -0.298 4.193 0.068 C11 #11 C2 #2 4.570 -0.055 0.022 -0.077 -0.336 4.193 0.068 C11 #11 C5 #5 4.618 -0.053 0.019 -0.072 -1.707 4.193 0.068 C11 #11 C6 #6 4.637 -0.045 0.012 -0.057 1.567 4.075 0.067 C11 #11 C9 #9 2.731 4.926 7.069 -2.143 -2.149 4.193 0.068 C12 #12 C2 #2 3.333 0.450 1.052 -0.602 0.322 4.193 0.068 C12 #12 C4 #4 4.612 -0.053 0.020 -0.073 -0.848 4.193 0.068 C12 #12 C5 #5 3.392 0.330 0.867 -0.537 1.628 4.193 0.068 C12 #12 C6 #6 3.647 -0.009 0.265 -0.274 -1.862 4.075 0.067 C12 #12 C10 #10 2.731 4.926 7.068 -2.142 -2.149 4.193 0.068 N1 #13 C5 #5 2.728 3.621 5.369 -1.748 7.248 4.055 0.068 N1 #13 C7 #7 3.725 -0.044 0.185 -0.229 -17.498 4.032 0.068 N1 #13 C8 #8 3.724 -0.039 0.197 -0.237 -1.010 4.055 0.068 N1 #13 C9 #9 4.567 -0.048 0.014 -0.062 5.815 4.055 0.068 N1 #13 C12 #12 4.567 -0.048 0.014 -0.062 5.815 4.055 0.068 N2 #14 C3 #3 3.581 -0.030 0.229 -0.259 -23.525 3.938 0.070 N2 #14 C5 #5 3.458 0.096 0.479 -0.383 5.934 4.055 0.068 N3 #15 C1 #1 4.269 -0.057 0.028 -0.085 1.354 3.995 0.065 N3 #15 C8 #8 2.795 2.328 3.641 -1.313 -1.542 3.995 0.065 O1 #16 C1 #1 4.061 -0.058 0.038 -0.096 1.308 3.916 0.061 O1 #16 C2 #2 3.553 -0.024 0.205 -0.229 1.150 3.916 0.061 O1 #16 C5 #5 3.560 -0.026 0.200 -0.226 5.898 3.916 0.061 O1 #16 C7 #7 2.860 1.233 2.135 -0.902 -24.002 3.889 0.062 O1 #16 N2 #14 3.678 -0.070 0.080 -0.150 28.284 3.717 0.070 H1 #17 C1 #1 3.276 -0.030 0.051 -0.080 -0.787 3.403 0.031 H1 #17 C4 #4 3.332 -0.031 0.041 -0.072 2.164 3.403 0.031 H1 #17 C6 #6 2.560 0.287 0.614 -0.327 4.879 3.276 0.033 H1 #17 O1 #16 2.440 -0.019 0.019 -0.038 -21.091 2.443 0.019 H2 #18 C2 #2 3.381 -0.001 0.103 -0.104 -0.318 3.793 0.025 H2 #18 C3 #3 3.438 -0.024 0.055 -0.079 6.594 3.633 0.027 H2 #18 C7 #7 2.658 0.805 1.279 -0.474 6.790 3.763 0.025 H2 #18 C8 #8 2.714 0.681 1.109 -0.428 0.384 3.793 0.025 H2 #18 C9 #9 3.398 -0.004 0.097 -0.101 -2.167 3.793 0.025 H2 #18 C12 #12 3.398 -0.004 0.097 -0.101 -2.167 3.793 0.025 H2 #18 N1 #13 3.815 -0.026 0.012 -0.038 -6.946 3.563 0.030 H2 #18 N2 #14 3.448 -0.029 0.045 -0.074 -7.932 3.563 0.030 H3 #19 C1 #1 3.253 0.028 0.162 -0.133 0.000 3.793 0.025 H3 #19 C8 #8 3.755 -0.025 0.028 -0.053 0.000 3.793 0.025 H3 #19 N1 #13 2.713 0.377 0.724 -0.347 0.000 3.563 0.030 H3 #19 H1 #17 2.590 -0.015 0.054 -0.069 0.000 2.792 0.021 H4 #20 C1 #1 2.748 0.589 0.984 -0.395 0.000 3.793 0.025 H4 #20 C8 #8 2.617 1.012 1.551 -0.539 0.000 3.793 0.025 H4 #20 C9 #9 3.094 0.103 0.287 -0.185 0.000 3.793 0.025 H4 #20 C10 #10 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #20 C11 #11 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #20 C12 #12 3.094 0.103 0.287 -0.185 0.000 3.793 0.025 H4 #20 N1 #13 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030 H5 #21 C1 #1 3.253 0.028 0.162 -0.133 0.000 3.793 0.025 H5 #21 C8 #8 3.755 -0.025 0.028 -0.053 0.000 3.793 0.025 H5 #21 N1 #13 2.713 0.377 0.724 -0.347 0.000 3.563 0.030 H5 #21 H1 #17 2.589 -0.015 0.054 -0.069 0.000 2.792 0.021 H6 #22 C1 #1 2.733 0.628 1.038 -0.409 -0.381 3.793 0.025 H6 #22 C2 #2 3.415 -0.006 0.091 -0.097 -0.420 3.793 0.025 H6 #22 C5 #5 3.468 -0.013 0.075 -0.088 -2.124 3.793 0.025 H6 #22 C6 #6 3.800 -0.025 0.014 -0.039 1.788 3.599 0.028 H6 #22 C11 #11 3.815 -0.024 0.023 -0.047 2.062 3.793 0.025 H6 #22 C12 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #22 N3 #15 3.380 -0.032 0.041 -0.073 -6.753 3.450 0.032 H7 #23 C8 #8 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H7 #23 C11 #11 3.265 0.025 0.155 -0.130 1.803 3.793 0.025 H7 #23 C12 #12 3.817 -0.024 0.023 -0.047 -1.932 3.793 0.025 H7 #23 H6 #22 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H8 #24 C8 #8 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H8 #24 C9 #9 3.817 -0.024 0.023 -0.047 -1.932 3.793 0.025 H8 #24 C10 #10 3.265 0.025 0.155 -0.130 1.803 3.793 0.025 H9 #25 C1 #1 2.733 0.629 1.038 -0.409 -0.381 3.793 0.025 H9 #25 C2 #2 3.415 -0.006 0.091 -0.097 -0.420 3.793 0.025 H9 #25 C5 #5 3.468 -0.013 0.076 -0.088 -2.124 3.793 0.025 H9 #25 C6 #6 3.800 -0.025 0.014 -0.039 1.788 3.599 0.028 H9 #25 C9 #9 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H9 #25 C10 #10 3.815 -0.024 0.023 -0.047 2.062 3.793 0.025 H9 #25 N3 #15 3.380 -0.032 0.041 -0.073 -6.753 3.450 0.032 H9 #25 H8 #24 2.490 0.049 0.184 -0.136 2.206 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FITGIY : ETHYL 3-AMINO-2-HYDROXY-2,5-DIMETHYL-2H-PYRROLE-4-CARBOXYLA 9909908411 MOL halgren O E = 6.7327 G = 7.43E-07 MMFF94S New Structure Name/Conformational Index: FITGIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 C2 #3 1 C3 #4 2 C4 #5 3 O1 #6 7 O2 #7 6 C5 #8 1 C6 #9 1 C7 #10 2 N2 #11 40 C8 #12 1 C9 #13 1 O3 #14 6 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 28 H10 #24 28 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N C2 #3 CR C3 #4 C=C C4 #5 COO O1 #6 O=CO O2 #7 OC=O C5 #8 CR C6 #9 CR C7 #10 C=C N2 #11 NC=C C8 #12 CR C9 #13 CR O3 #14 OR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HNCC H10 #24 HNCC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.696 C1 #2 0.375 C2 #3 0.061 C3 #4 0.029 C4 #5 0.706 O1 #6 -0.570 O2 #7 -0.430 C5 #8 0.280 C6 #9 0.000 C7 #10 -0.038 N2 #11 -0.900 C8 #12 0.664 C9 #13 0.000 O3 #14 -0.680 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.400 H10 #24 0.400 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 O2 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 O3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.73276 Bond Stretching 0.86515 Angle Bending 15.09845 Out-of-Plane Bending 0.62211 Stretch-Bend -0.37834 Bond Torsion Rotatable Bonds 0.87817 Ring Bonds -1.00806 Total Torsion -0.12989 Nonbonded vdW Repulsion 34.07108 vdW Attraction -22.16173 Net vdW 11.90936 Electrostatic -21.25408 RMS gradient = 4.05E-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 9 3 0 1.305 1.290 0.015 0.164 10.077 N1 #1 C8 #12 9 1 0 1.469 1.458 0.011 0.041 4.763 C1 #2 C2 #3 3 1 0 1.500 1.492 0.008 0.021 4.190 C1 #2 C3 #4 3 2 1 1.469 1.468 0.001 0.000 4.565 C2 #3 H1 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 H2 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #3 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #4 C4 #5 2 3 1 1.465 1.468 -0.003 0.003 4.565 C3 #4 C7 #10 2 2 0 1.339 1.333 0.006 0.027 9.505 C4 #5 O1 #6 3 7 0 1.224 1.222 0.002 0.003 12.950 C4 #5 O2 #7 3 6 0 1.355 1.355 0.000 0.000 5.801 O2 #7 C5 #8 6 1 0 1.433 1.418 0.015 0.085 5.047 C5 #8 C6 #9 1 1 0 1.516 1.508 0.008 0.020 4.258 C5 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #9 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #10 N2 #11 2 40 0 1.372 1.370 0.002 0.001 6.110 C7 #10 C8 #12 2 1 0 1.517 1.482 0.035 0.374 4.539 N2 #11 H9 #23 40 28 0 1.019 1.018 0.001 0.000 6.576 N2 #11 H10 #24 40 28 0 1.016 1.018 -0.002 0.001 6.576 C8 #12 C9 #13 1 1 0 1.527 1.508 0.019 0.101 4.258 C8 #12 O3 #14 1 6 0 1.414 1.418 -0.004 0.005 5.047 C9 #13 H11 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H12 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #13 H13 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 O3 #14 H14 #28 6 21 0 0.972 0.972 0.000 0.000 7.794 TOTAL BOND STRAIN ENERGY = 0.8651 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 3 9 1 0 103.927 106.409 -2.482 0.121 0.878 N1 C1 #2 C2 9 3 1 0 119.850 119.788 0.062 0.000 0.978 N1 C1 #2 C3 9 3 2 1 117.674 122.253 -4.579 0.394 0.831 C2 C1 #2 C3 1 3 2 1 122.474 116.853 5.621 0.736 1.106 C1 C2 #3 H1 3 1 5 0 109.997 108.385 1.612 0.037 0.650 C1 C2 #3 H2 3 1 5 0 110.087 108.385 1.702 0.041 0.650 C1 C2 #3 H3 3 1 5 0 109.948 108.385 1.563 0.034 0.650 H1 C2 #3 H2 5 1 5 0 108.297 108.836 -0.539 0.003 0.516 H1 C2 #3 H3 5 1 5 0 110.177 108.836 1.341 0.020 0.516 H2 C2 #3 H3 5 1 5 0 108.299 108.836 -0.537 0.003 0.516 C1 C3 #4 C4 3 2 3 2 131.507 120.370 11.137 2.139 0.853 C1 C3 #4 C7 3 2 2 1 102.776 111.297 -8.521 0.919 0.545 C4 C3 #4 C7 3 2 2 1 125.685 111.297 14.388 2.225 0.545 C3 C4 #5 O1 2 3 7 1 124.250 122.623 1.627 0.054 0.936 C3 C4 #5 O2 2 3 6 1 110.835 106.510 4.325 0.371 0.932 O1 C4 #5 O2 7 3 6 0 124.914 124.425 0.489 0.006 1.155 C4 O2 #7 C5 3 6 1 0 114.503 108.055 6.448 0.803 0.923 O2 C5 #8 C6 6 1 1 0 108.060 108.133 -0.073 0.000 0.992 O2 C5 #8 H4 6 1 5 0 109.730 108.577 1.153 0.023 0.781 O2 C5 #8 H5 6 1 5 0 109.720 108.577 1.143 0.022 0.781 C6 C5 #8 H4 1 1 5 0 109.763 110.549 -0.786 0.009 0.636 C6 C5 #8 H5 1 1 5 0 109.771 110.549 -0.778 0.008 0.636 H4 C5 #8 H5 5 1 5 0 109.774 108.836 0.938 0.010 0.516 C5 C6 #9 H6 1 1 5 0 110.600 110.549 0.051 0.000 0.636 C5 C6 #9 H7 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C5 C6 #9 H8 1 1 5 0 110.922 110.549 0.373 0.002 0.636 H6 C6 #9 H7 5 1 5 0 106.878 108.836 -1.958 0.044 0.516 H6 C6 #9 H8 5 1 5 0 108.866 108.836 0.030 0.000 0.516 H7 C6 #9 H8 5 1 5 0 108.864 108.836 0.028 0.000 0.516 C3 C7 #10 N2 2 2 40 0 128.686 126.830 1.856 0.058 0.773 C3 C7 #10 C8 2 2 1 0 110.171 122.141 -11.970 2.287 0.672 N2 C7 #10 C8 40 2 1 0 121.114 118.515 2.599 0.143 0.982 C7 N2 #11 H9 2 40 28 0 119.125 111.053 8.072 1.034 0.767 C7 N2 #11 H10 2 40 28 0 118.106 111.053 7.053 0.795 0.767 H9 N2 #11 H10 28 40 28 0 119.631 109.160 10.471 1.248 0.560 N1 C8 #12 C7 9 1 2 0 105.416 109.577 -4.161 0.437 1.118 N1 C8 #12 C9 9 1 1 0 108.600 108.194 0.406 0.004 1.136 N1 C8 #12 O3 9 1 6 0 112.748 116.950 -4.202 0.488 1.224 C7 C8 #12 C9 2 1 1 0 112.737 109.445 3.292 0.171 0.736 C7 C8 #12 O3 2 1 6 0 108.793 108.699 0.094 0.000 1.074 C9 C8 #12 O3 1 1 6 0 108.595 108.133 0.462 0.005 0.992 C8 C9 #13 H11 1 1 5 0 111.306 110.549 0.757 0.008 0.636 C8 C9 #13 H12 1 1 5 0 110.429 110.549 -0.120 0.000 0.636 C8 C9 #13 H13 1 1 5 0 111.945 110.549 1.396 0.027 0.636 H11 C9 #13 H12 5 1 5 0 106.556 108.836 -2.280 0.060 0.516 H11 C9 #13 H13 5 1 5 0 108.554 108.836 -0.282 0.001 0.516 H12 C9 #13 H13 5 1 5 0 107.837 108.836 -0.999 0.011 0.516 C8 O3 #14 H14 1 6 21 0 102.412 106.503 -4.091 0.299 0.793 TOTAL ANGLE STRAIN ENERGY = 15.0985 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 3 9 1 0 103.927 -2.482 0.015 -0.055 0.580 C8 N1 #1 C1 1 9 3 0 103.927 -2.482 0.011 -0.023 0.326 N1 C1 #2 C2 9 3 1 0 119.850 0.062 0.015 0.001 0.300 C2 C1 #2 N1 1 3 9 0 119.850 0.062 0.008 0.000 0.300 N1 C1 #2 C3 9 3 2 1 117.674 -4.579 0.015 -0.107 0.610 C3 C1 #2 N1 2 3 9 1 117.674 -4.579 0.001 -0.002 0.227 C2 C1 #2 C3 1 3 2 2 122.474 5.621 0.008 0.029 0.246 C3 C1 #2 C2 2 3 1 2 122.474 5.621 0.001 0.004 0.409 C1 C2 #3 H1 3 1 5 0 109.997 1.612 0.008 0.005 0.157 H1 C2 #3 C1 5 1 3 0 109.997 1.612 0.000 0.000 0.115 C1 C2 #3 H2 3 1 5 0 110.087 1.702 0.008 0.006 0.157 H2 C2 #3 C1 5 1 3 0 110.087 1.702 0.001 0.001 0.115 C1 C2 #3 H3 3 1 5 0 109.948 1.563 0.008 0.005 0.157 H3 C2 #3 C1 5 1 3 0 109.948 1.563 0.000 0.000 0.115 H1 C2 #3 H2 5 1 5 0 108.297 -0.539 0.000 0.000 0.115 H2 C2 #3 H1 5 1 5 0 108.297 -0.539 0.001 0.000 0.115 H1 C2 #3 H3 5 1 5 0 110.177 1.341 0.000 0.000 0.115 H3 C2 #3 H1 5 1 5 0 110.177 1.341 0.000 0.000 0.115 H2 C2 #3 H3 5 1 5 0 108.299 -0.537 0.001 0.000 0.115 H3 C2 #3 H2 5 1 5 0 108.299 -0.537 0.000 0.000 0.115 C1 C3 #4 C4 3 2 3 3 131.507 11.137 0.001 0.006 0.300 C4 C3 #4 C1 3 2 3 3 131.507 11.137 -0.003 -0.023 0.300 C1 C3 #4 C7 3 2 2 2 102.776 -8.521 0.001 -0.002 0.112 C7 C3 #4 C1 2 2 3 2 102.776 -8.521 0.006 -0.021 0.155 C4 C3 #4 C7 3 2 2 2 125.685 14.388 -0.003 -0.011 0.112 C7 C3 #4 C4 2 2 3 2 125.685 14.388 0.006 0.035 0.155 C3 C4 #5 O1 2 3 7 1 124.250 1.627 -0.003 -0.002 0.214 O1 C4 #5 C3 7 3 2 1 124.250 1.627 0.002 0.006 0.794 C3 C4 #5 O2 2 3 6 1 110.835 4.325 -0.003 -0.013 0.429 O2 C4 #5 C3 6 3 2 1 110.835 4.325 0.000 -0.002 0.473 O1 C4 #5 O2 7 3 6 0 124.914 0.489 0.002 0.001 0.578 O2 C4 #5 O1 6 3 7 0 124.914 0.489 0.000 0.000 0.494 C4 O2 #7 C5 3 6 1 0 114.503 6.448 0.000 -0.002 0.252 C5 O2 #7 C4 1 6 3 0 114.503 6.448 0.015 -0.038 -0.153 O2 C5 #8 C6 6 1 1 0 108.060 -0.073 0.015 -0.001 0.417 C6 C5 #8 O2 1 1 6 0 108.060 -0.073 0.008 0.000 0.173 O2 C5 #8 H4 6 1 5 0 109.730 1.153 0.015 0.020 0.436 H4 C5 #8 O2 5 1 6 0 109.730 1.153 0.003 0.000 0.013 O2 C5 #8 H5 6 1 5 0 109.720 1.143 0.015 0.019 0.436 H5 C5 #8 O2 5 1 6 0 109.720 1.143 0.003 0.000 0.013 C6 C5 #8 H4 1 1 5 0 109.763 -0.786 0.008 -0.004 0.227 H4 C5 #8 C6 5 1 1 0 109.763 -0.786 0.003 0.000 0.070 C6 C5 #8 H5 1 1 5 0 109.771 -0.778 0.008 -0.004 0.227 H5 C5 #8 C6 5 1 1 0 109.771 -0.778 0.003 0.000 0.070 H4 C5 #8 H5 5 1 5 0 109.774 0.938 0.003 0.001 0.115 H5 C5 #8 H4 5 1 5 0 109.774 0.938 0.003 0.001 0.115 C5 C6 #9 H6 1 1 5 0 110.600 0.051 0.008 0.000 0.227 H6 C6 #9 C5 5 1 1 0 110.600 0.051 0.002 0.000 0.070 C5 C6 #9 H7 1 1 5 0 110.599 0.050 0.008 0.000 0.227 H7 C6 #9 C5 5 1 1 0 110.599 0.050 0.002 0.000 0.070 C5 C6 #9 H8 1 1 5 0 110.922 0.373 0.008 0.002 0.227 H8 C6 #9 C5 5 1 1 0 110.922 0.373 0.001 0.000 0.070 H6 C6 #9 H7 5 1 5 0 106.878 -1.958 0.002 -0.001 0.115 H7 C6 #9 H6 5 1 5 0 106.878 -1.958 0.002 -0.001 0.115 H6 C6 #9 H8 5 1 5 0 108.866 0.030 0.002 0.000 0.115 H8 C6 #9 H6 5 1 5 0 108.866 0.030 0.001 0.000 0.115 H7 C6 #9 H8 5 1 5 0 108.864 0.028 0.002 0.000 0.115 H8 C6 #9 H7 5 1 5 0 108.864 0.028 0.001 0.000 0.115 C3 C7 #10 N2 2 2 40 0 128.686 1.856 0.006 0.009 0.289 N2 C7 #10 C3 40 2 2 0 128.686 1.856 0.002 0.003 0.390 C3 C7 #10 C8 2 2 1 0 110.171 -11.970 0.006 -0.039 0.207 C8 C7 #10 C3 1 2 2 0 110.171 -11.970 0.035 -0.214 0.203 N2 C7 #10 C8 40 2 1 0 121.114 2.599 0.002 0.003 0.300 C8 C7 #10 N2 1 2 40 0 121.114 2.599 0.035 0.069 0.300 C7 N2 #11 H9 2 40 28 0 119.125 8.072 0.002 0.011 0.342 H9 N2 #11 C7 28 40 2 0 119.125 8.072 0.001 0.002 0.156 C7 N2 #11 H10 2 40 28 0 118.106 7.053 0.002 0.010 0.342 H10 N2 #11 C7 28 40 2 0 118.106 7.053 -0.002 -0.005 0.156 H9 N2 #11 H10 28 40 28 0 119.631 10.471 0.001 0.002 0.094 H10 N2 #11 H9 28 40 28 0 119.631 10.471 -0.002 -0.004 0.094 N1 C8 #12 C7 9 1 2 0 105.416 -4.161 0.011 -0.035 0.300 C7 C8 #12 N1 2 1 9 0 105.416 -4.161 0.035 -0.110 0.300 N1 C8 #12 C9 9 1 1 0 108.600 0.406 0.011 0.003 0.300 C9 C8 #12 N1 1 1 9 0 108.600 0.406 0.019 0.006 0.300 N1 C8 #12 O3 9 1 6 0 112.748 -4.202 0.011 -0.035 0.300 O3 C8 #12 N1 6 1 9 0 112.748 -4.202 -0.004 0.012 0.300 C7 C8 #12 C9 2 1 1 0 112.737 3.292 0.035 0.057 0.197 C9 C8 #12 C7 1 1 2 0 112.737 3.292 0.019 0.021 0.136 C7 C8 #12 O3 2 1 6 0 108.793 0.094 0.035 0.002 0.183 O3 C8 #12 C7 6 1 2 0 108.793 0.094 -0.004 0.000 0.387 C9 C8 #12 O3 1 1 6 0 108.595 0.462 0.019 0.004 0.173 O3 C8 #12 C9 6 1 1 0 108.595 0.462 -0.004 -0.002 0.417 C8 C9 #13 H11 1 1 5 0 111.306 0.757 0.019 0.008 0.227 H11 C9 #13 C8 5 1 1 0 111.306 0.757 0.003 0.000 0.070 C8 C9 #13 H12 1 1 5 0 110.429 -0.120 0.019 -0.001 0.227 H12 C9 #13 C8 5 1 1 0 110.429 -0.120 0.003 0.000 0.070 C8 C9 #13 H13 1 1 5 0 111.945 1.396 0.019 0.015 0.227 H13 C9 #13 C8 5 1 1 0 111.945 1.396 0.003 0.001 0.070 H11 C9 #13 H12 5 1 5 0 106.556 -2.280 0.003 -0.002 0.115 H12 C9 #13 H11 5 1 5 0 106.556 -2.280 0.003 -0.002 0.115 H11 C9 #13 H13 5 1 5 0 108.554 -0.282 0.003 0.000 0.115 H13 C9 #13 H11 5 1 5 0 108.554 -0.282 0.003 0.000 0.115 H12 C9 #13 H13 5 1 5 0 107.837 -0.999 0.003 -0.001 0.115 H13 C9 #13 H12 5 1 5 0 107.837 -0.999 0.003 -0.001 0.115 C8 O3 #14 H14 1 6 21 0 102.412 -4.091 -0.004 0.010 0.256 H14 O3 #14 C8 21 6 1 0 102.412 -4.091 0.000 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3783 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C3 #4 9 3 1 2 0.550 0.001 0.130 N1 C1 C3 C2 #3 9 3 2 1 -0.538 0.001 0.130 C2 C1 C3 N1 #1 1 3 2 9 0.565 0.001 0.130 C1 C3 C4 C7 #10 3 2 3 2 1.969 0.002 0.020 C1 C3 C7 C4 #5 3 2 2 3 -1.512 0.001 0.020 C4 C3 C7 C1 #2 3 2 2 3 1.815 0.001 0.020 C3 C4 O1 O2 #7 2 3 7 6 0.252 0.000 0.127 C3 C4 O2 O1 #6 2 3 6 7 -0.223 0.000 0.127 O1 C4 O2 C3 #4 7 3 6 2 0.254 0.000 0.127 C3 C7 N2 C8 #12 2 2 40 1 1.836 0.001 0.020 C3 C7 C8 N2 #11 2 2 1 40 -1.527 0.001 0.020 N2 C7 C8 C3 #4 40 2 1 2 1.674 0.001 0.020 C7 N2 H9 H10 #24 2 40 28 28 17.628 0.204 0.030 C7 N2 H10 H9 #23 2 40 28 28 -17.452 0.200 0.030 H9 N2 H10 C7 #10 28 40 28 2 17.719 0.206 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6221 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 H1 9 3 1 5 0 -119.693 0.602 0.000 0.400 0.300 N1 C1 #2 C2 #3 H2 9 3 1 5 0 -0.431 0.300 0.000 0.400 0.300 N1 C1 #2 C2 #3 H3 9 3 1 5 0 118.803 0.607 0.000 0.400 0.300 N1 C1 #2 C3 #4 C4 9 3 2 3 1 178.070 0.003 0.000 2.500 0.000 N1 C1 #2 C3 #4 C7 9 3 2 2 1 0.089 0.777 0.296 1.514 0.481 N1 C8 #12 C7 #10 C3 9 1 2 2 5 1.902 -0.648 0.000 0.000 -0.650 N1 C8 #12 C7 #10 N2 9 1 2 40 0 -176.315 0.000 0.000 0.000 0.000 N1 C8 #12 C9 #13 H11 9 1 1 5 0 179.428 0.000 0.000 0.000 0.300 N1 C8 #12 C9 #13 H12 9 1 1 5 0 61.286 0.000 0.000 0.000 0.300 N1 C8 #12 C9 #13 H13 9 1 1 5 0 -58.878 0.000 0.000 0.000 0.300 N1 C8 #12 O3 #14 H14 9 1 6 21 0 -18.189 0.158 0.000 0.000 0.200 C1 N1 #1 C8 #12 C7 3 9 1 2 5 -1.699 0.000 0.000 0.000 0.000 C1 N1 #1 C8 #12 C9 3 9 1 1 0 119.354 0.000 0.000 0.000 0.000 C1 N1 #1 C8 #12 O3 3 9 1 6 0 -120.253 0.000 0.000 0.000 0.000 C1 C3 #4 C4 #5 O1 3 2 3 7 1 -175.229 0.017 0.000 2.500 0.000 C1 C3 #4 C4 #5 O2 3 2 3 6 1 5.041 0.019 0.000 2.500 0.000 C1 C3 #4 C7 #10 N2 3 2 2 40 0 176.817 0.037 0.000 12.000 0.000 C1 C3 #4 C7 #10 C8 3 2 2 1 5 -1.227 0.006 0.000 12.000 0.000 C2 C1 #2 N1 #1 C8 1 3 9 1 0 -179.529 0.001 0.000 16.000 0.000 C2 C1 #2 C3 #4 C4 1 3 2 3 1 -1.292 0.001 0.000 2.500 0.000 C2 C1 #2 C3 #4 C7 1 3 2 2 1 -179.273 0.000 -0.325 1.553 -0.487 C3 C1 #2 N1 #1 C8 2 3 9 1 5 1.092 0.004 0.000 12.000 0.000 C3 C1 #2 C2 #3 H1 2 3 1 5 2 59.656 0.000 0.000 0.000 0.115 C3 C1 #2 C2 #3 H2 2 3 1 5 2 178.918 0.000 0.000 0.000 0.115 C3 C1 #2 C2 #3 H3 2 3 1 5 2 -61.848 0.000 0.000 0.000 0.115 C3 C4 #5 O2 #7 C5 2 3 6 1 2 179.874 0.000 0.000 5.500 0.000 C3 C7 #10 N2 #11 H9 2 2 40 28 0 -3.304 -0.515 0.000 3.305 -0.530 C3 C7 #10 N2 #11 H10 2 2 40 28 0 -163.225 0.179 0.000 3.305 -0.530 C3 C7 #10 C8 #12 C9 2 2 1 1 0 -116.413 -0.542 -0.494 0.274 -0.630 C3 C7 #10 C8 #12 O3 2 2 1 6 0 123.069 -0.655 0.425 0.168 -0.875 C4 C3 #4 C7 #10 N2 3 2 2 40 0 -1.322 0.006 0.000 12.000 0.000 C4 C3 #4 C7 #10 C8 3 2 2 1 0 -179.365 0.001 0.000 12.000 0.000 C4 O2 #7 C5 #8 C6 3 6 1 1 0 179.826 0.000 -0.547 0.000 0.320 C4 O2 #7 C5 #8 H4 3 6 1 5 0 60.171 0.428 0.572 0.000 -0.304 C4 O2 #7 C5 #8 H5 3 6 1 5 0 -60.516 0.427 0.572 0.000 -0.304 O1 C4 #5 C3 #4 C7 7 3 2 2 1 2.346 0.365 0.362 1.978 0.000 O1 C4 #5 O2 #7 C5 7 3 6 1 0 0.146 -0.253 0.682 7.184 -0.935 O2 C4 #5 C3 #4 C7 6 3 2 2 1 -177.384 0.003 -0.143 1.466 0.000 O2 C5 #8 C6 #9 H6 6 1 1 5 0 59.108 0.295 -0.654 1.072 0.279 O2 C5 #8 C6 #9 H7 6 1 1 5 0 -59.098 0.294 -0.654 1.072 0.279 O2 C5 #8 C6 #9 H8 6 1 1 5 0 -179.993 0.000 -0.654 1.072 0.279 C7 C8 #12 C9 #13 H11 2 1 1 5 0 -64.139 -0.101 0.321 -0.411 0.144 C7 C8 #12 C9 #13 H12 2 1 1 5 0 177.719 0.000 0.321 -0.411 0.144 C7 C8 #12 C9 #13 H13 2 1 1 5 0 57.554 -0.046 0.321 -0.411 0.144 C7 C8 #12 O3 #14 H14 2 1 6 21 0 -134.751 0.137 0.102 0.460 -0.128 N2 C7 #10 C8 #12 C9 40 2 1 1 0 65.371 0.000 0.000 0.000 0.000 N2 C7 #10 C8 #12 O3 40 2 1 6 0 -55.148 0.000 0.000 0.000 0.000 C8 C7 #10 N2 #11 H9 1 2 40 28 0 174.551 0.033 0.000 3.700 0.000 C8 C7 #10 N2 #11 H10 1 2 40 28 0 14.630 0.236 0.000 3.700 0.000 C9 C8 #12 O3 #14 H14 1 1 6 21 0 102.207 0.447 0.000 0.270 0.237 O3 C8 #12 C9 #13 H11 6 1 1 5 0 56.494 0.240 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H12 6 1 1 5 0 -61.648 0.348 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H13 6 1 1 5 0 178.187 0.002 -0.654 1.072 0.279 H4 C5 #8 C6 #9 H6 5 1 1 5 0 178.742 0.000 0.284 -1.386 0.314 H4 C5 #8 C6 #9 H7 5 1 1 5 0 60.537 -0.839 0.284 -1.386 0.314 H4 C5 #8 C6 #9 H8 5 1 1 5 0 -60.359 -0.835 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H6 5 1 1 5 0 -60.518 -0.838 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H7 5 1 1 5 0 -178.724 0.000 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H8 5 1 1 5 0 60.381 -0.835 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.1299 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.467 11.909 34.071 -22.162 -21.254 0.878 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 3.789 -0.067 0.097 -0.165 -31.864 3.892 0.069 C4 #5 C2 #3 3.250 0.251 0.742 -0.490 3.249 3.961 0.068 O1 #6 C1 #2 3.772 -0.066 0.066 -0.132 -13.912 3.776 0.066 O2 #7 N1 #1 4.217 -0.047 0.012 -0.060 23.293 3.682 0.073 O2 #7 C1 #2 2.927 0.723 1.450 -0.728 -13.476 3.799 0.067 O2 #7 C2 #3 2.816 1.119 2.018 -0.899 -3.039 3.771 0.068 C5 #8 C1 #2 4.360 -0.053 0.019 -0.072 7.898 3.961 0.068 C5 #8 C2 #3 4.114 -0.063 0.039 -0.102 1.362 3.938 0.068 C5 #8 C3 #4 3.640 -0.007 0.271 -0.278 0.544 4.075 0.067 C5 #8 O1 #6 2.667 1.959 3.158 -1.198 -14.632 3.747 0.067 C6 #9 C2 #3 4.328 -0.053 0.020 -0.073 0.000 3.938 0.068 C6 #9 C3 #4 4.699 -0.042 0.010 -0.052 0.000 4.075 0.067 C6 #9 C4 #5 3.637 -0.039 0.198 -0.236 0.000 3.961 0.068 C6 #9 O1 #6 4.158 -0.050 0.017 -0.067 0.000 3.747 0.067 C7 #10 C2 #3 3.636 -0.005 0.274 -0.279 -0.157 4.075 0.067 C7 #10 O1 #6 2.937 0.949 1.734 -0.785 1.816 3.916 0.061 C7 #10 O2 #7 3.603 -0.033 0.190 -0.223 1.120 3.936 0.063 N2 #11 N1 #1 3.681 -0.067 0.123 -0.190 41.815 3.841 0.072 N2 #11 C1 #2 3.552 -0.021 0.252 -0.273 -23.310 3.938 0.070 N2 #11 C4 #5 3.054 0.682 1.407 -0.725 -50.957 3.938 0.070 N2 #11 O1 #6 2.922 0.554 1.220 -0.666 57.318 3.717 0.070 C8 #12 C2 #3 3.637 -0.044 0.184 -0.228 2.737 3.938 0.068 C8 #12 C4 #5 3.770 -0.061 0.126 -0.187 30.552 3.961 0.068 C9 #13 C1 #2 3.263 0.231 0.708 -0.477 0.000 3.961 0.068 C9 #13 C3 #4 3.426 0.141 0.552 -0.411 0.000 4.075 0.067 C9 #13 N2 #11 3.148 0.378 0.952 -0.574 0.000 3.914 0.070 O3 #14 C1 #2 3.225 0.109 0.499 -0.390 -19.371 3.799 0.067 O3 #14 C3 #4 3.337 0.105 0.472 -0.367 -1.440 3.936 0.063 O3 #14 N2 #11 2.927 0.611 1.312 -0.701 51.207 3.742 0.071 H1 #15 N1 #1 3.140 -0.008 0.116 -0.124 0.000 3.489 0.031 H1 #15 C3 #4 2.898 0.298 0.580 -0.281 0.000 3.793 0.025 H1 #15 C4 #5 3.221 0.002 0.122 -0.120 0.000 3.633 0.027 H1 #15 O2 #7 2.601 0.302 0.650 -0.347 0.000 3.325 0.035 H1 #15 C5 #8 3.738 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #15 C6 #9 3.855 -0.024 0.012 -0.036 0.000 3.599 0.028 H1 #15 C7 #10 4.028 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #16 N1 #1 2.528 0.745 1.245 -0.500 0.000 3.489 0.031 H2 #16 C3 #4 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H3 #17 N1 #1 3.134 -0.007 0.118 -0.125 0.000 3.489 0.031 H3 #17 C3 #4 2.911 0.279 0.552 -0.273 0.000 3.793 0.025 H3 #17 C4 #5 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027 H3 #17 O2 #7 2.596 0.311 0.663 -0.351 0.000 3.325 0.035 H3 #17 C5 #8 3.754 -0.026 0.016 -0.043 0.000 3.599 0.028 H3 #17 C6 #9 3.826 -0.025 0.013 -0.038 0.000 3.599 0.028 H3 #17 C7 #10 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025 H4 #18 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H4 #18 C4 #5 2.629 0.667 1.111 -0.444 0.000 3.633 0.027 H4 #18 O1 #6 2.643 0.189 0.483 -0.294 0.000 3.280 0.036 H5 #19 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #19 C4 #5 2.632 0.660 1.102 -0.442 0.000 3.633 0.027 H5 #19 O1 #6 2.646 0.186 0.478 -0.292 0.000 3.280 0.036 H6 #20 C4 #5 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H6 #20 O2 #7 2.641 0.236 0.551 -0.314 0.000 3.325 0.035 H6 #20 H4 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #20 H5 #19 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #21 C4 #5 3.921 -0.023 0.010 -0.033 0.000 3.633 0.027 H7 #21 O2 #7 2.641 0.236 0.551 -0.314 0.000 3.325 0.035 H7 #21 H4 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #21 H5 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #22 O2 #7 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H8 #22 H4 #18 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H8 #22 H5 #19 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #23 C3 #4 2.710 0.202 0.477 -0.275 1.040 3.403 0.031 H9 #23 C4 #5 2.793 0.057 0.251 -0.193 32.966 3.299 0.033 H9 #23 O1 #6 2.273 -0.014 0.047 -0.061 -32.591 2.443 0.019 H9 #23 C8 #12 3.436 -0.030 0.018 -0.048 18.979 3.276 0.033 H10 #24 C3 #4 3.304 -0.030 0.046 -0.076 0.856 3.403 0.031 H10 #24 C8 #12 2.679 0.131 0.375 -0.244 24.247 3.276 0.033 H10 #24 C9 #13 3.122 -0.030 0.061 -0.091 0.000 3.276 0.033 H11 #25 N1 #1 3.399 -0.031 0.043 -0.074 0.000 3.489 0.031 H11 #25 C3 #4 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025 H11 #25 C7 #10 2.839 0.393 0.714 -0.321 0.000 3.793 0.025 H11 #25 N2 #11 2.949 0.092 0.295 -0.203 0.000 3.563 0.030 H11 #25 O3 #14 2.641 0.237 0.552 -0.315 0.000 3.325 0.035 H11 #25 H10 #24 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021 H12 #26 N1 #1 2.697 0.319 0.650 -0.331 0.000 3.489 0.031 H12 #26 C1 #2 3.798 -0.026 0.016 -0.041 0.000 3.633 0.027 H12 #26 C7 #10 3.481 -0.014 0.072 -0.086 0.000 3.793 0.025 H12 #26 O3 #14 2.667 0.200 0.495 -0.295 0.000 3.325 0.035 H13 #27 N1 #1 2.700 0.314 0.642 -0.328 0.000 3.489 0.031 H13 #27 C1 #2 3.249 -0.003 0.110 -0.114 0.000 3.633 0.027 H13 #27 C3 #4 3.399 -0.004 0.096 -0.101 0.000 3.793 0.025 H13 #27 C7 #10 2.798 0.474 0.826 -0.352 0.000 3.793 0.025 H13 #27 N2 #11 3.476 -0.029 0.041 -0.070 0.000 3.563 0.030 H13 #27 O3 #14 3.354 -0.035 0.032 -0.067 0.000 3.325 0.035 H14 #28 N1 #1 2.257 0.004 0.084 -0.080 -30.052 2.561 0.018 H14 #28 C1 #2 3.256 -0.033 0.039 -0.071 15.053 3.299 0.033 H14 #28 C7 #10 3.057 -0.007 0.119 -0.126 -1.225 3.403 0.031 H14 #28 C9 #13 2.833 0.027 0.197 -0.170 0.000 3.276 0.033 H14 #28 H12 #26 2.797 -0.021 0.021 -0.042 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FITTIL : 3-METHYLADENINE HYDROCHLORIDE 9909908411 MOL halgren O E = -72.0382 G = 9.17E-07 MMFF94S New Structure Name/Conformational Index: FITTIL RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 N2 #3 58 C2 #4 64 C3 #5 63 C4 #6 37 N3 #7 39 C5 #8 63 N4 #9 66 N5 #10 40 C6 #11 1 H1 #12 5 H2 #13 23 H3 #14 28 H4 #15 28 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB N2 #3 NPD+ C2 #4 C5B C3 #5 C5A C4 #6 CB N3 #7 NPYL C5 #8 C5A N4 #9 N5B N5 #10 NC=N C6 #11 CR H1 #12 HC H2 #13 HPYL H3 #14 HNCN H4 #15 HNCN H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.521 N2 #3 -0.156 C2 #4 0.534 C3 #5 -0.152 C4 #6 0.410 N3 #7 0.033 C5 #8 0.037 N4 #9 -0.565 N5 #10 -0.900 C6 #11 0.488 H1 #12 0.150 H2 #13 0.270 H3 #14 0.400 H4 #15 0.400 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -72.03820 Bond Stretching 0.99407 Angle Bending 8.01435 Out-of-Plane Bending 0.00000 Stretch-Bend -0.90579 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 30.45461 vdW Attraction -15.07971 Net vdW 15.37490 Electrostatic -95.51573 RMS gradient = 3.40E-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 ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.349 1.333 0.016 0.108 5.737 N1 #1 C4 #6 38 37 0 1.347 1.333 0.014 0.078 5.737 C1 #2 N2 #3 37 58 0 1.333 1.326 0.007 0.024 7.432 C1 #2 H1 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 N2 #3 C2 #4 58 64 0 1.375 1.368 0.007 0.024 6.164 N2 #3 C6 #11 58 1 0 1.453 1.451 0.002 0.001 4.329 C2 #4 C3 #5 64 63 0 1.383 1.377 0.006 0.019 7.118 C2 #4 N4 #9 64 66 0 1.365 1.369 -0.004 0.006 4.456 C3 #5 C4 #6 63 37 0 1.383 1.372 0.011 0.051 6.095 C3 #5 N3 #7 63 39 0 1.373 1.364 0.009 0.032 6.301 C4 #6 N5 #10 37 40 0 1.364 1.398 -0.034 0.542 6.168 N3 #7 C5 #8 39 63 0 1.371 1.364 0.007 0.021 6.301 N3 #7 H2 #13 39 23 0 1.013 1.012 0.001 0.000 7.112 C5 #8 N4 #9 63 66 0 1.316 1.313 0.003 0.007 8.326 C5 #8 H5 #16 63 5 0 1.085 1.080 0.005 0.009 5.531 N5 #10 H3 #14 40 28 0 1.014 1.018 -0.004 0.008 6.576 N5 #10 H4 #15 40 28 0 1.007 1.018 -0.011 0.061 6.576 C6 #11 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H7 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.9941 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 119.556 115.406 4.150 0.398 1.085 N1 C1 #2 N2 38 37 58 0 125.803 128.362 -2.559 0.143 0.979 N1 C1 #2 H1 38 37 5 0 116.107 115.588 0.519 0.004 0.693 N2 C1 #2 H1 58 37 5 0 118.090 113.316 4.774 0.338 0.699 C1 N2 #3 C2 37 58 64 0 115.904 117.942 -2.038 0.098 1.061 C1 N2 #3 C6 37 58 1 0 123.117 119.236 3.881 0.322 1.003 C2 N2 #3 C6 64 58 1 0 120.979 121.070 -0.091 0.000 0.961 N2 C2 #4 C3 58 64 63 0 119.768 115.646 4.122 0.389 1.075 N2 C2 #4 N4 58 64 66 0 128.375 126.562 1.813 0.070 0.978 C3 C2 #4 N4 63 64 66 0 111.857 111.621 0.236 0.001 1.038 C2 C3 #5 C4 64 63 37 0 121.811 122.881 -1.070 0.017 0.679 C2 C3 #5 N3 64 63 39 0 104.042 107.255 -3.213 0.188 0.813 C4 C3 #5 N3 37 63 39 0 134.147 132.046 2.101 0.096 1.011 N1 C4 #6 C3 38 37 63 0 117.158 115.386 1.772 0.074 1.095 N1 C4 #6 N5 38 37 40 0 118.451 123.755 -5.304 0.655 1.024 C3 C4 #6 N5 63 37 40 0 124.391 122.904 1.487 0.045 0.943 C3 N3 #7 C5 63 39 63 0 107.614 109.599 -1.985 0.101 1.152 C3 N3 #7 H2 63 39 23 0 126.515 127.770 -1.255 0.019 0.551 C5 N3 #7 H2 63 39 23 0 125.871 127.770 -1.899 0.044 0.551 N3 C5 #8 N4 39 63 66 0 111.781 110.865 0.916 0.019 1.012 N3 C5 #8 H5 39 63 5 0 122.184 121.127 1.057 0.015 0.617 N4 C5 #8 H5 66 63 5 0 126.035 125.134 0.901 0.011 0.643 C2 N4 #9 C5 64 66 63 0 104.706 103.779 0.927 0.023 1.206 C4 N5 #10 H3 37 40 28 0 117.021 110.288 6.733 0.627 0.662 C4 N5 #10 H4 37 40 28 0 124.948 110.288 14.660 2.800 0.662 H3 N5 #10 H4 28 40 28 0 118.031 109.160 8.871 0.906 0.560 N2 C6 #11 H6 58 1 5 0 109.983 105.481 4.502 0.323 0.750 N2 C6 #11 H7 58 1 5 0 108.063 105.481 2.582 0.108 0.750 N2 C6 #11 H8 58 1 5 0 108.060 105.481 2.579 0.107 0.750 H6 C6 #11 H7 5 1 5 0 109.882 108.836 1.046 0.012 0.516 H6 C6 #11 H8 5 1 5 0 109.890 108.836 1.054 0.012 0.516 H7 C6 #11 H8 5 1 5 0 110.923 108.836 2.087 0.049 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0144 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 119.556 4.150 0.016 -0.059 -0.342 C4 N1 #1 C1 37 38 37 0 119.556 4.150 0.014 -0.050 -0.342 N1 C1 #2 N2 38 37 58 0 125.803 -2.559 0.016 -0.032 0.300 N2 C1 #2 N1 58 37 38 0 125.803 -2.559 0.007 -0.013 0.300 N1 C1 #2 H1 38 37 5 0 116.107 0.519 0.016 0.008 0.389 H1 C1 #2 N1 5 37 38 0 116.107 0.519 0.003 0.001 0.267 N2 C1 #2 H1 58 37 5 0 118.090 4.774 0.007 0.024 0.300 H1 C1 #2 N2 5 37 58 0 118.090 4.774 0.003 0.003 0.100 C1 N2 #3 C2 37 58 64 0 115.904 -2.038 0.007 -0.010 0.300 C2 N2 #3 C1 64 58 37 0 115.904 -2.038 0.007 -0.011 0.300 C1 N2 #3 C6 37 58 1 0 123.117 3.881 0.007 0.020 0.300 C6 N2 #3 C1 1 58 37 0 123.117 3.881 0.002 0.006 0.300 C2 N2 #3 C6 64 58 1 0 120.979 -0.091 0.007 -0.001 0.300 C6 N2 #3 C2 1 58 64 0 120.979 -0.091 0.002 0.000 0.300 N2 C2 #4 C3 58 64 63 0 119.768 4.122 0.007 0.023 0.300 C3 C2 #4 N2 63 64 58 0 119.768 4.122 0.006 0.019 0.300 N2 C2 #4 N4 58 64 66 0 128.375 1.813 0.007 0.010 0.300 N4 C2 #4 N2 66 64 58 0 128.375 1.813 -0.004 -0.006 0.300 C3 C2 #4 N4 63 64 66 0 111.857 0.236 0.006 0.001 0.171 N4 C2 #4 C3 66 64 63 0 111.857 0.236 -0.004 0.000 0.078 C2 C3 #5 C4 64 63 37 0 121.811 -1.070 0.006 -0.008 0.497 C4 C3 #5 C2 37 63 64 0 121.811 -1.070 0.011 0.001 -0.045 C2 C3 #5 N3 64 63 39 0 104.042 -3.213 0.006 -0.020 0.409 N3 C3 #5 C2 39 63 64 0 104.042 -3.213 0.009 -0.029 0.422 C4 C3 #5 N3 37 63 39 0 134.147 2.101 0.011 0.010 0.178 N3 C3 #5 C4 39 63 37 0 134.147 2.101 0.009 0.024 0.523 N1 C4 #6 C3 38 37 63 0 117.158 1.772 0.014 0.019 0.300 C3 C4 #6 N1 63 37 38 0 117.158 1.772 0.011 0.015 0.300 N1 C4 #6 N5 38 37 40 0 118.451 -5.304 0.014 -0.056 0.300 N5 C4 #6 N1 40 37 38 0 118.451 -5.304 -0.034 0.135 0.300 C3 C4 #6 N5 63 37 40 0 124.391 1.487 0.011 0.012 0.300 N5 C4 #6 C3 40 37 63 0 124.391 1.487 -0.034 -0.038 0.300 C3 N3 #7 C5 63 39 63 0 107.614 -1.985 0.009 -0.020 0.469 C5 N3 #7 C3 63 39 63 0 107.614 -1.985 0.007 -0.016 0.469 C3 N3 #7 H2 63 39 23 0 126.515 -1.255 0.009 -0.011 0.422 H2 N3 #7 C3 23 39 63 0 126.515 -1.255 0.001 0.000 -0.131 C5 N3 #7 H2 63 39 23 0 125.871 -1.899 0.007 -0.014 0.422 H2 N3 #7 C5 23 39 63 0 125.871 -1.899 0.001 0.000 -0.131 N3 C5 #8 N4 39 63 66 0 111.781 0.916 0.007 0.007 0.436 N4 C5 #8 N3 66 63 39 0 111.781 0.916 0.003 0.004 0.525 N3 C5 #8 H5 39 63 5 0 122.184 1.057 0.007 0.012 0.654 H5 C5 #8 N3 5 63 39 0 122.184 1.057 0.005 0.000 0.009 N4 C5 #8 H5 66 63 5 0 126.035 0.901 0.003 0.004 0.464 H5 C5 #8 N4 5 63 66 0 126.035 0.901 0.005 0.001 0.110 C2 N4 #9 C5 64 66 63 0 104.706 0.927 -0.004 0.002 -0.173 C5 N4 #9 C2 63 66 64 0 104.706 0.927 0.003 0.002 0.213 C4 N5 #10 H3 37 40 28 0 117.021 6.733 -0.034 -0.242 0.423 H3 N5 #10 C4 28 40 37 0 117.021 6.733 -0.004 -0.013 0.186 C4 N5 #10 H4 37 40 28 0 124.948 14.660 -0.034 -0.526 0.423 H4 N5 #10 C4 28 40 37 0 124.948 14.660 -0.011 -0.077 0.186 H3 N5 #10 H4 28 40 28 0 118.031 8.871 -0.004 -0.008 0.094 H4 N5 #10 H3 28 40 28 0 118.031 8.871 -0.011 -0.023 0.094 N2 C6 #11 H6 58 1 5 0 109.983 4.502 0.002 0.007 0.300 H6 C6 #11 N2 5 1 58 0 109.983 4.502 0.000 0.000 0.100 N2 C6 #11 H7 58 1 5 0 108.063 2.582 0.002 0.004 0.300 H7 C6 #11 N2 5 1 58 0 108.063 2.582 0.000 0.000 0.100 N2 C6 #11 H8 58 1 5 0 108.060 2.579 0.002 0.004 0.300 H8 C6 #11 N2 5 1 58 0 108.060 2.579 0.000 0.000 0.100 H6 C6 #11 H7 5 1 5 0 109.882 1.046 0.000 0.000 0.115 H7 C6 #11 H6 5 1 5 0 109.882 1.046 0.000 0.000 0.115 H6 C6 #11 H8 5 1 5 0 109.890 1.054 0.000 0.000 0.115 H8 C6 #11 H6 5 1 5 0 109.890 1.054 0.000 0.000 0.115 H7 C6 #11 H8 5 1 5 0 110.923 2.087 0.000 0.000 0.115 H8 C6 #11 H7 5 1 5 0 110.923 2.087 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9058 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 H1 #12 38 37 58 5 0.000 0.000 0.035 N1 C1 H1 N2 #3 38 37 5 58 0.000 0.000 0.035 N2 C1 H1 N1 #1 58 37 5 38 0.000 0.000 0.035 C1 N2 C2 C6 #11 37 58 64 1 0.000 0.000 0.025 C1 N2 C6 C2 #4 37 58 1 64 0.000 0.000 0.025 C2 N2 C6 C1 #2 64 58 1 37 0.000 0.000 0.025 N2 C2 C3 N4 #9 58 64 63 66 0.000 0.000 0.040 N2 C2 N4 C3 #5 58 64 66 63 0.000 0.000 0.040 C3 C2 N4 N2 #3 63 64 66 58 0.000 0.000 0.040 C2 C3 C4 N3 #7 64 63 37 39 0.000 0.000 0.010 C2 C3 N3 C4 #6 64 63 39 37 0.000 0.000 0.010 C4 C3 N3 C2 #4 37 63 39 64 0.000 0.000 0.010 N1 C4 C3 N5 #10 38 37 63 40 0.000 0.000 0.035 N1 C4 N5 C3 #5 38 37 40 63 0.000 0.000 0.035 C3 C4 N5 N1 #1 63 37 40 38 0.000 0.000 0.035 C3 N3 C5 H2 #13 63 39 63 23 0.000 0.000 -0.014 C3 N3 H2 C5 #8 63 39 23 63 0.000 0.000 -0.014 C5 N3 H2 C3 #5 63 39 23 63 0.000 0.000 -0.014 N3 C5 N4 H5 #16 39 63 66 5 0.000 0.000 0.068 N3 C5 H5 N4 #9 39 63 5 66 0.000 0.000 0.068 N4 C5 H5 N3 #7 66 63 5 39 0.000 0.000 0.068 C4 N5 H3 H4 #15 37 40 28 28 0.000 0.000 0.030 C4 N5 H4 H3 #14 37 40 28 28 0.000 0.000 0.030 H3 N5 H4 C4 #6 28 40 28 37 0.000 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 38 37 58 64 0 0.000 0.000 0.000 6.000 0.000 N1 C1 #2 N2 #3 C6 38 37 58 1 0 -179.997 0.000 0.000 6.000 0.000 N1 C4 #6 C3 #5 C2 38 37 63 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C4 #6 C3 #5 N3 38 37 63 39 0 179.996 0.000 0.000 7.000 0.000 N1 C4 #6 N5 #10 H3 38 37 40 28 0 0.004 0.000 0.000 4.000 0.000 N1 C4 #6 N5 #10 H4 38 37 40 28 0 -180.000 0.000 0.000 4.000 0.000 C1 N1 #1 C4 #6 C3 37 38 37 63 0 0.005 0.000 0.000 7.000 0.000 C1 N1 #1 C4 #6 N5 37 38 37 40 0 -179.998 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #4 C3 37 58 64 63 0 0.005 0.000 0.000 6.000 0.000 C1 N2 #3 C2 #4 N4 37 58 64 66 0 179.996 0.000 0.000 6.000 0.000 C1 N2 #3 C6 #11 H6 37 58 1 5 0 0.004 0.000 0.000 0.000 0.000 C1 N2 #3 C6 #11 H7 37 58 1 5 0 119.953 0.000 0.000 0.000 0.000 C1 N2 #3 C6 #11 H8 37 58 1 5 0 -119.952 0.000 0.000 0.000 0.000 N2 C1 #2 N1 #1 C4 58 37 38 37 0 -0.005 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 C4 58 64 63 37 0 -0.004 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 58 64 63 39 0 179.998 0.000 0.000 7.000 0.000 N2 C2 #4 N4 #9 C5 58 64 66 63 0 -179.996 0.000 0.000 7.000 0.000 C2 N2 #3 C1 #2 H1 64 58 37 5 0 179.993 0.000 0.000 6.000 0.000 C2 N2 #3 C6 #11 H6 64 58 1 5 0 -179.992 0.000 0.000 0.000 0.000 C2 N2 #3 C6 #11 H7 64 58 1 5 0 -60.044 0.000 0.000 0.000 0.000 C2 N2 #3 C6 #11 H8 64 58 1 5 0 60.051 0.000 0.000 0.000 0.000 C2 C3 #5 C4 #6 N5 64 63 37 40 0 -179.998 0.000 0.000 7.000 0.000 C2 C3 #5 N3 #7 C5 64 63 39 63 0 -0.004 0.000 0.000 4.000 0.000 C2 C3 #5 N3 #7 H2 64 63 39 23 0 -179.997 0.000 0.000 4.000 0.000 C2 N4 #9 C5 #8 N3 64 66 63 39 0 0.001 0.000 0.000 7.000 0.000 C2 N4 #9 C5 #8 H5 64 66 63 5 0 -179.998 0.000 0.000 7.000 0.000 C3 C2 #4 N2 #3 C6 63 64 58 1 0 -179.999 0.000 0.000 6.000 0.000 C3 C2 #4 N4 #9 C5 63 64 66 63 0 -0.004 0.000 0.000 7.000 0.000 C3 C4 #6 N5 #10 H3 63 37 40 28 0 -179.999 0.000 0.000 4.000 0.000 C3 C4 #6 N5 #10 H4 63 37 40 28 0 -0.003 0.000 0.000 4.000 0.000 C3 N3 #7 C5 #8 N4 63 39 63 66 0 0.002 0.000 0.000 4.000 0.000 C3 N3 #7 C5 #8 H5 63 39 63 5 0 -179.999 0.000 0.000 4.000 0.000 C4 N1 #1 C1 #2 H1 37 38 37 5 0 -179.998 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 N4 37 63 64 66 0 -179.996 0.000 0.000 7.000 0.000 C4 C3 #5 N3 #7 C5 37 63 39 63 0 179.998 0.000 0.000 4.000 0.000 C4 C3 #5 N3 #7 H2 37 63 39 23 0 0.005 0.000 0.000 4.000 0.000 N3 C3 #5 C2 #4 N4 39 63 64 66 0 0.005 0.000 0.000 7.000 0.000 N3 C3 #5 C4 #6 N5 39 63 37 40 0 0.000 0.000 0.000 7.000 0.000 N4 C2 #4 N2 #3 C6 66 64 58 1 0 -0.008 0.000 0.000 6.000 0.000 N4 C5 #8 N3 #7 H2 66 63 39 23 0 179.995 0.000 0.000 4.000 0.000 C6 N2 #3 C1 #2 H1 1 58 37 5 0 -0.004 0.000 0.000 6.000 0.000 H2 N3 #7 C5 #8 H5 23 39 63 5 0 -0.006 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -80.141 15.375 30.455 -15.080 -95.516 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.727 3.015 4.551 -1.536 -29.705 3.995 0.065 C3 #5 C1 #2 2.644 6.585 9.212 -2.627 -7.301 4.193 0.068 C4 #6 N2 #3 2.795 2.165 3.414 -1.249 -5.599 3.975 0.064 N3 #7 N1 #1 3.673 -0.062 0.136 -0.199 -1.377 3.869 0.071 N3 #7 C1 #2 3.983 -0.067 0.098 -0.165 1.424 4.095 0.069 N3 #7 N2 #3 3.483 -0.026 0.241 -0.267 -0.365 3.846 0.070 C5 #8 N1 #1 4.466 -0.048 0.015 -0.063 -1.664 3.995 0.065 C5 #8 C1 #2 4.372 -0.064 0.040 -0.103 1.428 4.193 0.068 C5 #8 N2 #3 3.471 0.033 0.343 -0.311 -0.403 3.975 0.064 C5 #8 C4 #6 3.585 0.088 0.464 -0.376 1.025 4.193 0.068 N4 #9 N1 #1 4.079 -0.054 0.019 -0.073 28.185 3.680 0.072 N4 #9 C1 #2 3.608 -0.030 0.199 -0.229 -20.053 3.955 0.063 N4 #9 C4 #6 3.582 -0.023 0.217 -0.240 -15.895 3.955 0.063 N5 #10 C1 #2 3.567 0.019 0.333 -0.313 -32.290 4.055 0.068 N5 #10 N2 #3 4.158 -0.056 0.021 -0.078 11.080 3.791 0.071 N5 #10 C2 #4 3.688 -0.030 0.222 -0.252 -32.030 4.055 0.068 N5 #10 N3 #7 3.113 0.524 1.186 -0.662 -2.353 3.938 0.072 N5 #10 C5 #8 4.401 -0.056 0.023 -0.079 -2.451 4.055 0.068 C6 #11 N1 #1 3.721 -0.066 0.104 -0.170 -19.982 3.843 0.069 C6 #11 C3 #5 3.726 -0.034 0.204 -0.239 -4.880 4.075 0.067 C6 #11 C4 #6 4.248 -0.062 0.039 -0.101 15.459 4.075 0.067 C6 #11 C5 #8 4.235 -0.063 0.040 -0.103 1.380 4.075 0.067 C6 #11 N4 #9 2.976 0.556 1.208 -0.652 -22.706 3.795 0.067 H1 #12 C2 #4 3.287 0.019 0.144 -0.125 5.981 3.793 0.025 H1 #12 C3 #5 3.731 -0.024 0.030 -0.055 -1.997 3.793 0.025 H1 #12 C4 #6 3.290 0.018 0.142 -0.124 4.586 3.793 0.025 H1 #12 C6 #11 2.651 0.550 0.956 -0.406 6.750 3.599 0.028 H2 #13 C2 #4 3.160 -0.022 0.080 -0.102 11.191 3.403 0.031 H2 #13 C4 #6 2.944 0.026 0.187 -0.161 9.210 3.403 0.031 H3 #14 N1 #1 2.483 -0.018 0.024 -0.041 -24.389 2.540 0.018 H3 #14 C3 #5 3.312 -0.031 0.044 -0.075 -4.492 3.403 0.031 H4 #15 C3 #5 2.740 0.166 0.422 -0.256 -5.412 3.403 0.031 H4 #15 N3 #7 2.959 -0.007 0.131 -0.138 1.465 3.299 0.034 H4 #15 H2 #13 2.591 -0.022 0.024 -0.046 13.578 2.614 0.022 H5 #16 C2 #4 3.182 0.055 0.209 -0.154 6.175 3.793 0.025 H5 #16 C3 #5 3.247 0.030 0.165 -0.135 -1.718 3.793 0.025 H5 #16 H2 #13 2.544 -0.010 0.068 -0.078 3.889 2.792 0.021 H6 #17 C1 #2 2.556 1.288 1.914 -0.626 0.000 3.793 0.025 H6 #17 C2 #4 3.360 0.002 0.111 -0.108 0.000 3.793 0.025 H6 #17 H1 #12 2.283 0.240 0.478 -0.238 0.000 2.970 0.022 H7 #18 C1 #2 3.136 0.077 0.247 -0.169 0.000 3.793 0.025 H7 #18 C2 #4 2.738 0.615 1.019 -0.404 0.000 3.793 0.025 H7 #18 C3 #5 4.035 -0.022 0.011 -0.033 0.000 3.793 0.025 H7 #18 N4 #9 2.939 0.017 0.180 -0.163 0.000 3.368 0.034 H8 #19 C1 #2 3.136 0.077 0.247 -0.169 0.000 3.793 0.025 H8 #19 C2 #4 2.738 0.615 1.019 -0.404 0.000 3.793 0.025 H8 #19 C3 #5 4.035 -0.022 0.011 -0.033 0.000 3.793 0.025 H8 #19 N4 #9 2.939 0.017 0.180 -0.163 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FIVNUT : 3-(1,5-DIMETHYL-4(1H)-PYRIDON-3-YL)-2-CYANO-N-BUTANETHIOAMI 9909908411 MOL halgren O E = 10.8712 G = 9.56E-07 MMFF94S New Structure Name/Conformational Index: FIVNUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 7 N1 #3 40 N2 #4 10 N3 #5 42 C1 #6 2 C2 #7 2 C3 #8 3 C4 #9 2 C5 #10 2 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 3 C11 #16 4 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 O=CR N1 #3 NC=C N2 #4 NC=S N3 #5 NSP C1 #6 C=C C2 #7 C=C C3 #8 C=OR C4 #9 C=C C5 #10 C=C C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 C=SN C11 #16 CSP C12 #17 CR H1 #18 HNCS H2 #19 HNCS H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.570 N1 #3 -0.569 N2 #4 -0.800 N3 #5 -0.557 C1 #6 -0.050 C2 #7 -0.124 C3 #8 0.541 C4 #9 -0.124 C5 #10 -0.050 C6 #11 0.369 C7 #12 0.138 C8 #13 0.261 C9 #14 0.000 C10 #15 0.379 C11 #16 0.357 C12 #17 0.138 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 10.87125 Bond Stretching 2.91618 Angle Bending 6.08722 Out-of-Plane Bending 0.07927 Stretch-Bend 0.99525 Bond Torsion Rotatable Bonds 0.07636 Ring Bonds -1.30689 Total Torsion -1.23054 Nonbonded vdW Repulsion 67.02687 vdW Attraction -38.72103 Net vdW 28.30584 Electrostatic -26.28198 RMS gradient = 3.74E-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 C10 #15 16 3 0 1.673 1.665 0.008 0.020 4.735 O1 #2 C3 #8 7 3 0 1.229 1.222 0.007 0.046 12.950 N1 #3 C1 #6 40 2 0 1.386 1.370 0.016 0.111 6.110 N1 #3 C5 #10 40 2 0 1.385 1.370 0.015 0.101 6.110 N1 #3 C6 #11 40 1 0 1.466 1.446 0.020 0.132 4.922 N2 #4 C10 #15 10 3 0 1.369 1.369 0.000 0.000 5.829 N2 #4 H1 #18 10 28 0 1.014 1.015 -0.001 0.000 6.663 N2 #4 H2 #19 10 28 0 1.018 1.015 0.003 0.005 6.663 N3 #5 C11 #16 42 4 0 1.161 1.160 0.001 0.001 16.582 C1 #6 C2 #7 2 2 0 1.344 1.333 0.011 0.078 9.505 C1 #6 H3 #20 2 5 0 1.088 1.083 0.005 0.008 5.170 C2 #7 C3 #8 2 3 1 1.498 1.468 0.030 0.278 4.565 C2 #7 C7 #12 2 1 0 1.519 1.482 0.037 0.408 4.539 C3 #8 C4 #9 3 2 1 1.493 1.468 0.025 0.190 4.565 C4 #9 C5 #10 2 2 0 1.341 1.333 0.008 0.042 9.505 C4 #9 C12 #17 2 1 0 1.491 1.482 0.009 0.027 4.539 C5 #10 H4 #21 2 5 0 1.087 1.083 0.004 0.006 5.170 C6 #11 H5 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H6 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 C8 #13 1 1 0 1.555 1.508 0.047 0.619 4.258 C7 #12 C9 #14 1 1 0 1.539 1.508 0.031 0.278 4.258 C7 #12 H8 #25 1 5 0 1.101 1.093 0.008 0.019 4.766 C8 #13 C10 #15 1 3 0 1.530 1.492 0.038 0.400 4.190 C8 #13 C11 #16 1 4 0 1.478 1.459 0.019 0.121 4.707 C8 #13 H9 #26 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #14 H10 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H11 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H12 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #17 H13 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9162 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C5 2 40 2 0 118.226 120.651 -2.425 0.131 0.997 C1 N1 #3 C6 2 40 1 0 120.771 118.873 1.898 0.078 0.998 C5 N1 #3 C6 2 40 1 0 120.909 118.873 2.036 0.089 0.998 C10 N2 #4 H1 3 10 28 0 119.707 120.277 -0.570 0.004 0.575 C10 N2 #4 H2 3 10 28 0 122.647 120.277 2.370 0.070 0.575 H1 N2 #4 H2 28 10 28 0 117.414 115.630 1.784 0.030 0.435 N1 C1 #6 C2 40 2 2 0 125.141 126.830 -1.689 0.049 0.773 N1 C1 #6 H3 40 2 5 0 113.929 112.322 1.607 0.032 0.568 C2 C1 #6 H3 2 2 5 0 120.930 121.004 -0.074 0.000 0.535 C1 C2 #7 C3 2 2 3 1 116.446 111.297 5.149 0.305 0.545 C1 C2 #7 C7 2 2 1 0 123.234 122.141 1.093 0.017 0.672 C3 C2 #7 C7 3 2 1 1 120.317 116.104 4.213 0.264 0.698 O1 C3 #8 C2 7 3 2 1 120.960 122.623 -1.663 0.057 0.936 O1 C3 #8 C4 7 3 2 1 120.804 122.623 -1.819 0.069 0.936 C2 C3 #8 C4 2 3 2 2 118.224 112.562 5.662 0.659 0.976 C3 C4 #9 C5 3 2 2 1 117.201 111.297 5.904 0.399 0.545 C3 C4 #9 C12 3 2 1 1 117.966 116.104 1.862 0.052 0.698 C5 C4 #9 C12 2 2 1 0 124.830 122.141 2.689 0.105 0.672 N1 C5 #10 C4 40 2 2 0 124.615 126.830 -2.215 0.084 0.773 N1 C5 #10 H4 40 2 5 0 114.419 112.322 2.097 0.054 0.568 C4 C5 #10 H4 2 2 5 0 120.966 121.004 -0.038 0.000 0.535 N1 C6 #11 H5 40 1 5 0 111.191 109.870 1.321 0.027 0.719 N1 C6 #11 H6 40 1 5 0 111.279 109.870 1.409 0.031 0.719 N1 C6 #11 H7 40 1 5 0 109.971 109.870 0.101 0.000 0.719 H5 C6 #11 H6 5 1 5 0 107.243 108.836 -1.593 0.029 0.516 H5 C6 #11 H7 5 1 5 0 108.543 108.836 -0.293 0.001 0.516 H6 C6 #11 H7 5 1 5 0 108.510 108.836 -0.326 0.001 0.516 C2 C7 #12 C8 2 1 1 0 114.976 109.445 5.531 0.475 0.736 C2 C7 #12 C9 2 1 1 0 108.890 109.445 -0.555 0.005 0.736 C2 C7 #12 H8 2 1 5 0 107.563 110.292 -2.729 0.105 0.632 C8 C7 #12 C9 1 1 1 0 111.409 109.608 1.801 0.060 0.851 C8 C7 #12 H8 1 1 5 0 107.565 110.549 -2.984 0.127 0.636 C9 C7 #12 H8 1 1 5 0 105.976 110.549 -4.573 0.301 0.636 C7 C8 #13 C10 1 1 3 0 112.736 107.517 5.219 0.447 0.777 C7 C8 #13 C11 1 1 4 0 111.089 110.265 0.824 0.015 1.006 C7 C8 #13 H9 1 1 5 0 108.723 110.549 -1.826 0.047 0.636 C10 C8 #13 C11 3 1 4 0 110.607 109.850 0.757 0.013 1.019 C10 C8 #13 H9 3 1 5 0 107.567 108.385 -0.818 0.010 0.650 C11 C8 #13 H9 4 1 5 0 105.796 111.417 -5.621 0.443 0.615 C7 C9 #14 H10 1 1 5 0 111.741 110.549 1.192 0.020 0.636 C7 C9 #14 H11 1 1 5 0 111.208 110.549 0.659 0.006 0.636 C7 C9 #14 H12 1 1 5 0 111.021 110.549 0.472 0.003 0.636 H10 C9 #14 H11 5 1 5 0 107.735 108.836 -1.101 0.014 0.516 H10 C9 #14 H12 5 1 5 0 107.836 108.836 -1.000 0.011 0.516 H11 C9 #14 H12 5 1 5 0 107.094 108.836 -1.742 0.035 0.516 S1 C10 #15 N2 16 3 10 0 118.741 123.150 -4.409 0.441 1.005 S1 C10 #15 C8 16 3 1 0 125.155 119.986 5.169 0.536 0.949 N2 C10 #15 C8 10 3 1 0 116.071 112.735 3.336 0.234 0.984 N3 C11 #16 C8 42 4 1 0 177.990 180.000 -2.010 0.041 0.463 C4 C12 #17 H13 2 1 5 0 111.738 110.292 1.446 0.029 0.632 C4 C12 #17 H14 2 1 5 0 110.507 110.292 0.215 0.001 0.632 C4 C12 #17 H15 2 1 5 0 110.546 110.292 0.254 0.001 0.632 H13 C12 #17 H14 5 1 5 0 107.682 108.836 -1.154 0.015 0.516 H13 C12 #17 H15 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 H14 C12 #17 H15 5 1 5 0 108.559 108.836 -0.277 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 6.0872 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C5 2 40 2 0 118.226 -2.425 0.016 -0.029 0.300 C5 N1 #3 C1 2 40 2 0 118.226 -2.425 0.015 -0.028 0.300 C1 N1 #3 C6 2 40 1 0 120.771 1.898 0.016 0.023 0.300 C6 N1 #3 C1 1 40 2 0 120.771 1.898 0.020 0.028 0.300 C5 N1 #3 C6 2 40 1 0 120.909 2.036 0.015 0.024 0.300 C6 N1 #3 C5 1 40 2 0 120.909 2.036 0.020 0.030 0.300 C10 N2 #4 H1 3 10 28 0 119.707 -0.570 0.000 0.000 0.137 H1 N2 #4 C10 28 10 3 0 119.707 -0.570 -0.001 0.000 0.066 C10 N2 #4 H2 3 10 28 0 122.647 2.370 0.000 0.000 0.137 H2 N2 #4 C10 28 10 3 0 122.647 2.370 0.003 0.001 0.066 H1 N2 #4 H2 28 10 28 0 117.414 1.784 -0.001 0.000 0.081 H2 N2 #4 H1 28 10 28 0 117.414 1.784 0.003 0.001 0.081 N1 C1 #6 C2 40 2 2 0 125.141 -1.689 0.016 -0.027 0.390 C2 C1 #6 N1 2 2 40 0 125.141 -1.689 0.011 -0.013 0.289 N1 C1 #6 H3 40 2 5 0 113.929 1.607 0.016 0.030 0.463 H3 C1 #6 N1 5 2 40 0 113.929 1.607 0.005 0.001 0.070 C2 C1 #6 H3 2 2 5 0 120.930 -0.074 0.011 0.000 0.207 H3 C1 #6 C2 5 2 2 0 120.930 -0.074 0.005 0.000 0.157 C1 C2 #7 C3 2 2 3 2 116.446 5.149 0.011 0.022 0.155 C3 C2 #7 C1 3 2 2 2 116.446 5.149 0.030 0.043 0.112 C1 C2 #7 C7 2 2 1 0 123.234 1.093 0.011 0.006 0.207 C7 C2 #7 C1 1 2 2 0 123.234 1.093 0.037 0.020 0.203 C3 C2 #7 C7 3 2 1 2 120.317 4.213 0.030 0.093 0.292 C7 C2 #7 C3 1 2 3 2 120.317 4.213 0.037 0.095 0.244 O1 C3 #8 C2 7 3 2 1 120.960 -1.663 0.007 -0.024 0.794 C2 C3 #8 O1 2 3 7 1 120.960 -1.663 0.030 -0.027 0.214 O1 C3 #8 C4 7 3 2 1 120.804 -1.819 0.007 -0.026 0.794 C4 C3 #8 O1 2 3 7 1 120.804 -1.819 0.025 -0.024 0.214 C2 C3 #8 C4 2 3 2 3 118.224 5.662 0.030 0.128 0.300 C4 C3 #8 C2 2 3 2 3 118.224 5.662 0.025 0.105 0.300 C3 C4 #9 C5 3 2 2 2 117.201 5.904 0.025 0.041 0.112 C5 C4 #9 C3 2 2 3 2 117.201 5.904 0.008 0.018 0.155 C3 C4 #9 C12 3 2 1 2 117.966 1.862 0.025 0.034 0.292 C12 C4 #9 C3 1 2 3 2 117.966 1.862 0.009 0.010 0.244 C5 C4 #9 C12 2 2 1 0 124.830 2.689 0.008 0.011 0.207 C12 C4 #9 C5 1 2 2 0 124.830 2.689 0.009 0.012 0.203 N1 C5 #10 C4 40 2 2 0 124.615 -2.215 0.015 -0.033 0.390 C4 C5 #10 N1 2 2 40 0 124.615 -2.215 0.008 -0.013 0.289 N1 C5 #10 H4 40 2 5 0 114.419 2.097 0.015 0.038 0.463 H4 C5 #10 N1 5 2 40 0 114.419 2.097 0.004 0.002 0.070 C4 C5 #10 H4 2 2 5 0 120.966 -0.038 0.008 0.000 0.207 H4 C5 #10 C4 5 2 2 0 120.966 -0.038 0.004 0.000 0.157 N1 C6 #11 H5 40 1 5 0 111.191 1.321 0.020 0.022 0.335 H5 C6 #11 N1 5 1 40 0 111.191 1.321 0.003 0.000 0.023 N1 C6 #11 H6 40 1 5 0 111.279 1.409 0.020 0.023 0.335 H6 C6 #11 N1 5 1 40 0 111.279 1.409 0.003 0.000 0.023 N1 C6 #11 H7 40 1 5 0 109.971 0.101 0.020 0.002 0.335 H7 C6 #11 N1 5 1 40 0 109.971 0.101 0.002 0.000 0.023 H5 C6 #11 H6 5 1 5 0 107.243 -1.593 0.003 -0.001 0.115 H6 C6 #11 H5 5 1 5 0 107.243 -1.593 0.003 -0.001 0.115 H5 C6 #11 H7 5 1 5 0 108.543 -0.293 0.003 0.000 0.115 H7 C6 #11 H5 5 1 5 0 108.543 -0.293 0.002 0.000 0.115 H6 C6 #11 H7 5 1 5 0 108.510 -0.326 0.003 0.000 0.115 H7 C6 #11 H6 5 1 5 0 108.510 -0.326 0.002 0.000 0.115 C2 C7 #12 C8 2 1 1 0 114.976 5.531 0.037 0.100 0.197 C8 C7 #12 C2 1 1 2 0 114.976 5.531 0.047 0.089 0.136 C2 C7 #12 C9 2 1 1 0 108.890 -0.555 0.037 -0.010 0.197 C9 C7 #12 C2 1 1 2 0 108.890 -0.555 0.031 -0.006 0.136 C2 C7 #12 H8 2 1 5 0 107.563 -2.729 0.037 -0.059 0.234 H8 C7 #12 C2 5 1 2 0 107.563 -2.729 0.008 -0.005 0.088 C8 C7 #12 C9 1 1 1 0 111.409 1.801 0.047 0.044 0.206 C9 C7 #12 C8 1 1 1 0 111.409 1.801 0.031 0.029 0.206 C8 C7 #12 H8 1 1 5 0 107.565 -2.984 0.047 -0.080 0.227 H8 C7 #12 C8 5 1 1 0 107.565 -2.984 0.008 -0.004 0.070 C9 C7 #12 H8 1 1 5 0 105.976 -4.573 0.031 -0.081 0.227 H8 C7 #12 C9 5 1 1 0 105.976 -4.573 0.008 -0.006 0.070 C7 C8 #13 C10 1 1 3 0 112.736 5.219 0.047 0.130 0.211 C10 C8 #13 C7 3 1 1 0 112.736 5.219 0.038 0.046 0.092 C7 C8 #13 C11 1 1 4 0 111.089 0.824 0.047 0.029 0.300 C11 C8 #13 C7 4 1 1 0 111.089 0.824 0.019 0.012 0.300 C7 C8 #13 H9 1 1 5 0 108.723 -1.826 0.047 -0.049 0.227 H9 C8 #13 C7 5 1 1 0 108.723 -1.826 0.005 -0.002 0.070 C10 C8 #13 C11 3 1 4 0 110.607 0.757 0.038 0.022 0.300 C11 C8 #13 C10 4 1 3 0 110.607 0.757 0.019 0.011 0.300 C10 C8 #13 H9 3 1 5 0 107.567 -0.818 0.038 -0.012 0.157 H9 C8 #13 C10 5 1 3 0 107.567 -0.818 0.005 -0.001 0.115 C11 C8 #13 H9 4 1 5 0 105.796 -5.621 0.019 -0.082 0.300 H9 C8 #13 C11 5 1 4 0 105.796 -5.621 0.005 -0.007 0.100 C7 C9 #14 H10 1 1 5 0 111.741 1.192 0.031 0.021 0.227 H10 C9 #14 C7 5 1 1 0 111.741 1.192 0.002 0.000 0.070 C7 C9 #14 H11 1 1 5 0 111.208 0.659 0.031 0.012 0.227 H11 C9 #14 C7 5 1 1 0 111.208 0.659 0.002 0.000 0.070 C7 C9 #14 H12 1 1 5 0 111.021 0.472 0.031 0.008 0.227 H12 C9 #14 C7 5 1 1 0 111.021 0.472 0.003 0.000 0.070 H10 C9 #14 H11 5 1 5 0 107.735 -1.101 0.002 -0.001 0.115 H11 C9 #14 H10 5 1 5 0 107.735 -1.101 0.002 -0.001 0.115 H10 C9 #14 H12 5 1 5 0 107.836 -1.000 0.002 -0.001 0.115 H12 C9 #14 H10 5 1 5 0 107.836 -1.000 0.003 -0.001 0.115 H11 C9 #14 H12 5 1 5 0 107.094 -1.742 0.002 -0.001 0.115 H12 C9 #14 H11 5 1 5 0 107.094 -1.742 0.003 -0.002 0.115 S1 C10 #15 N2 16 3 10 0 118.741 -4.409 0.008 -0.043 0.500 N2 C10 #15 S1 10 3 16 0 118.741 -4.409 0.000 -0.001 0.300 S1 C10 #15 C8 16 3 1 0 125.155 5.169 0.008 0.051 0.500 C8 C10 #15 S1 1 3 16 0 125.155 5.169 0.038 0.147 0.300 N2 C10 #15 C8 10 3 1 0 116.071 3.336 0.000 0.001 0.732 C8 C10 #15 N2 1 3 10 0 116.071 3.336 0.038 0.071 0.223 C4 C12 #17 H13 2 1 5 0 111.738 1.446 0.009 0.008 0.234 H13 C12 #17 C4 5 1 2 0 111.738 1.446 0.002 0.001 0.088 C4 C12 #17 H14 2 1 5 0 110.507 0.215 0.009 0.001 0.234 H14 C12 #17 C4 5 1 2 0 110.507 0.215 0.002 0.000 0.088 C4 C12 #17 H15 2 1 5 0 110.546 0.254 0.009 0.001 0.234 H15 C12 #17 C4 5 1 2 0 110.546 0.254 0.002 0.000 0.088 H13 C12 #17 H14 5 1 5 0 107.682 -1.154 0.002 -0.001 0.115 H14 C12 #17 H13 5 1 5 0 107.682 -1.154 0.002 -0.001 0.115 H13 C12 #17 H15 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115 H15 C12 #17 H13 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115 H14 C12 #17 H15 5 1 5 0 108.559 -0.277 0.002 0.000 0.115 H15 C12 #17 H14 5 1 5 0 108.559 -0.277 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9953 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #11 2 40 2 1 3.007 0.006 0.030 C1 N1 C6 C5 #10 2 40 1 2 -3.084 0.006 0.030 C5 N1 C6 C1 #6 2 40 1 2 3.088 0.006 0.030 C10 N2 H1 H2 #19 3 10 28 28 -4.788 0.008 0.015 C10 N2 H2 H1 #18 3 10 28 28 4.940 0.008 0.015 H1 N2 H2 C10 #15 28 10 28 3 -4.685 0.007 0.015 N1 C1 C2 H3 #20 40 2 2 5 -0.237 0.000 0.012 N1 C1 H3 C2 #7 40 2 5 2 0.212 0.000 0.012 C2 C1 H3 N1 #3 2 2 5 40 -0.226 0.000 0.012 C1 C2 C3 C7 #12 2 2 3 1 0.435 0.000 0.026 C1 C2 C7 C3 #8 2 2 1 3 -0.466 0.000 0.026 C3 C2 C7 C1 #6 3 2 1 2 0.451 0.000 0.026 O1 C3 C2 C4 #9 7 3 2 2 1.085 0.003 0.130 O1 C3 C4 C2 #7 7 3 2 2 -1.083 0.003 0.130 C2 C3 C4 O1 #2 2 3 2 7 1.056 0.003 0.130 C3 C4 C5 C12 #17 3 2 2 1 0.445 0.000 0.026 C3 C4 C12 C5 #10 3 2 1 2 -0.448 0.000 0.026 C5 C4 C12 C3 #8 2 2 1 3 0.482 0.000 0.026 N1 C5 C4 H4 #21 40 2 2 5 -0.152 0.000 0.012 N1 C5 H4 C4 #9 40 2 5 2 0.137 0.000 0.012 C4 C5 H4 N1 #3 2 2 5 40 -0.146 0.000 0.012 S1 C10 N2 C8 #13 16 3 10 1 -1.760 0.009 0.130 S1 C10 C8 N2 #4 16 3 1 10 1.887 0.010 0.130 N2 C10 C8 S1 #1 10 3 1 16 -1.718 0.008 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0793 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C10 #15 N2 #4 H1 16 3 10 28 0 -1.465 0.004 0.000 6.000 0.000 S1 C10 #15 N2 #4 H2 16 3 10 28 0 172.846 0.093 0.000 6.000 0.000 S1 C10 #15 C8 #13 C7 16 3 1 1 0 -70.658 0.379 0.000 0.400 0.300 S1 C10 #15 C8 #13 C11 16 3 1 4 0 54.398 0.271 0.000 0.400 0.300 S1 C10 #15 C8 #13 H9 16 3 1 5 0 169.491 0.035 0.000 0.400 0.300 O1 C3 #8 C2 #7 C1 7 3 2 2 1 -175.098 0.015 0.362 1.978 0.000 O1 C3 #8 C2 #7 C7 7 3 2 1 1 4.398 -0.702 -0.401 2.028 -0.318 O1 C3 #8 C4 #9 C5 7 3 2 2 1 175.431 0.013 0.362 1.978 0.000 O1 C3 #8 C4 #9 C12 7 3 2 1 1 -4.065 -0.705 -0.401 2.028 -0.318 N1 C1 #6 C2 #7 C3 40 2 2 3 0 -0.863 0.003 0.000 12.000 0.000 N1 C1 #6 C2 #7 C7 40 2 2 1 0 179.657 0.000 0.000 12.000 0.000 N1 C5 #10 C4 #9 C3 40 2 2 3 0 0.130 0.000 0.000 12.000 0.000 N1 C5 #10 C4 #9 C12 40 2 2 1 0 179.588 0.001 0.000 12.000 0.000 N2 C10 #15 C8 #13 C7 10 3 1 1 0 107.241 1.746 -0.763 1.244 0.986 N2 C10 #15 C8 #13 C11 10 3 1 4 0 -127.703 0.538 0.000 0.400 0.300 N2 C10 #15 C8 #13 H9 10 3 1 5 0 -12.610 -0.498 -0.687 1.244 0.136 C1 N1 #3 C5 #10 C4 2 40 2 2 0 2.741 0.008 0.000 3.700 0.000 C1 N1 #3 C5 #10 H4 2 40 2 5 0 -177.426 0.007 0.000 3.700 0.000 C1 N1 #3 C6 #11 H5 2 40 1 5 0 -33.276 0.104 0.000 0.000 0.250 C1 N1 #3 C6 #11 H6 2 40 1 5 0 -152.759 0.107 0.000 0.000 0.250 C1 N1 #3 C6 #11 H7 2 40 1 5 0 86.975 0.105 0.000 0.000 0.250 C1 C2 #7 C3 #8 C4 2 2 3 2 1 3.670 0.010 0.000 2.500 0.000 C1 C2 #7 C7 #12 C8 2 2 1 1 0 126.923 -0.533 -0.494 0.274 -0.630 C1 C2 #7 C7 #12 C9 2 2 1 1 0 -107.274 -0.486 -0.494 0.274 -0.630 C1 C2 #7 C7 #12 H8 2 2 1 5 0 7.146 -0.024 0.501 -0.410 -0.535 C2 C1 #6 N1 #3 C5 2 2 40 2 0 -2.337 0.006 0.000 3.700 0.000 C2 C1 #6 N1 #3 C6 2 2 40 1 0 -178.836 0.002 0.000 3.700 0.000 C2 C3 #8 C4 #9 C5 2 3 2 2 1 -3.340 0.008 0.000 2.500 0.000 C2 C3 #8 C4 #9 C12 2 3 2 1 1 177.164 0.006 0.000 2.500 0.000 C2 C7 #12 C8 #13 C10 2 1 1 3 0 -44.550 0.046 0.000 0.000 0.300 C2 C7 #12 C8 #13 C11 2 1 1 4 0 -169.343 0.023 0.000 0.000 0.300 C2 C7 #12 C8 #13 H9 2 1 1 5 0 74.632 -0.159 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H10 2 1 1 5 0 -69.229 -0.134 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H11 2 1 1 5 0 170.339 0.000 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H12 2 1 1 5 0 51.203 0.019 0.321 -0.411 0.144 C3 C2 #7 C1 #6 H3 3 2 2 5 0 179.413 0.001 0.000 12.000 0.000 C3 C2 #7 C7 #12 C8 3 2 1 1 2 -52.538 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 C9 3 2 1 1 2 73.266 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 H8 3 2 1 5 2 -172.314 -0.004 0.000 0.000 -0.108 C3 C4 #9 C5 #10 H4 3 2 2 5 0 -179.692 0.000 0.000 12.000 0.000 C3 C4 #9 C12 #17 H13 3 2 1 5 2 -179.816 0.000 0.000 0.000 -0.108 C3 C4 #9 C12 #17 H14 3 2 1 5 2 -59.933 0.000 0.000 0.000 -0.108 C3 C4 #9 C12 #17 H15 3 2 1 5 2 60.272 0.000 0.000 0.000 -0.108 C4 C3 #8 C2 #7 C7 2 3 2 1 1 -176.834 0.008 0.000 2.500 0.000 C4 C5 #10 N1 #3 C6 2 2 40 1 0 179.235 0.001 0.000 3.700 0.000 C5 N1 #3 C1 #6 H3 2 40 2 5 0 177.404 0.008 0.000 3.700 0.000 C5 N1 #3 C6 #11 H5 2 40 1 5 0 150.319 0.123 0.000 0.000 0.250 C5 N1 #3 C6 #11 H6 2 40 1 5 0 30.836 0.120 0.000 0.000 0.250 C5 N1 #3 C6 #11 H7 2 40 1 5 0 -89.430 0.121 0.000 0.000 0.250 C5 C4 #9 C12 #17 H13 2 2 1 5 0 0.730 -0.034 0.501 -0.410 -0.535 C5 C4 #9 C12 #17 H14 2 2 1 5 0 120.613 -0.716 0.501 -0.410 -0.535 C5 C4 #9 C12 #17 H15 2 2 1 5 0 -119.182 -0.719 0.501 -0.410 -0.535 C6 N1 #3 C1 #6 H3 1 40 2 5 0 0.904 0.001 0.000 3.700 0.000 C6 N1 #3 C5 #10 H4 1 40 2 5 0 -0.932 0.001 0.000 3.700 0.000 C7 C2 #7 C1 #6 H3 1 2 2 5 0 -0.067 0.000 0.000 12.000 0.000 C8 C7 #12 C9 #14 H10 1 1 1 5 0 58.616 0.027 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H11 1 1 1 5 0 -61.816 -0.018 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H12 1 1 1 5 0 179.047 0.000 0.639 -0.630 0.264 C8 C10 #15 N2 #4 H1 1 3 10 28 0 -179.506 0.001 -0.259 5.934 1.326 C8 C10 #15 N2 #4 H2 1 3 10 28 0 -5.195 1.092 -0.259 5.934 1.326 C9 C7 #12 C8 #13 C10 1 1 1 3 0 -169.040 0.006 0.066 -0.156 0.143 C9 C7 #12 C8 #13 C11 1 1 1 4 0 66.167 0.008 0.000 0.000 0.300 C9 C7 #12 C8 #13 H9 1 1 1 5 0 -49.858 0.175 0.639 -0.630 0.264 C10 C8 #13 C7 #12 H8 3 1 1 5 0 75.226 -0.106 -0.256 0.058 0.000 C11 C8 #13 C7 #12 H8 4 1 1 5 0 -49.567 0.022 0.000 0.000 0.300 C12 C4 #9 C5 #10 H4 1 2 2 5 0 -0.234 0.000 0.000 12.000 0.000 H8 C7 #12 C8 #13 H9 5 1 1 5 0 -165.592 -0.039 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H10 5 1 1 5 0 175.322 -0.004 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H11 5 1 1 5 0 54.891 -0.698 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H12 5 1 1 5 0 -64.246 -0.917 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.2305 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.100 28.306 67.027 -38.721 -26.282 0.076 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.893 -0.063 0.016 -0.079 14.552 4.258 0.098 N1 #3 S1 #1 5.088 -0.070 0.016 -0.086 13.978 4.358 0.119 N1 #3 O1 #2 4.044 -0.057 0.023 -0.080 26.314 3.717 0.070 N2 #4 O1 #2 3.071 0.223 0.707 -0.483 48.517 3.717 0.070 N3 #5 S1 #1 3.996 -0.066 0.352 -0.418 17.373 4.358 0.119 C1 #6 S1 #1 4.163 -0.097 0.303 -0.400 1.498 4.459 0.128 C1 #6 O1 #2 3.540 -0.020 0.215 -0.235 1.977 3.916 0.061 C1 #6 N2 #4 4.319 -0.060 0.030 -0.090 3.040 4.055 0.068 C2 #7 S1 #1 3.852 0.112 0.774 -0.662 4.003 4.459 0.128 C2 #7 N2 #4 3.467 0.088 0.464 -0.376 9.351 4.055 0.068 C3 #8 S1 #1 4.629 -0.109 0.060 -0.169 -14.594 4.387 0.120 C3 #8 N1 #3 2.816 1.942 3.158 -1.216 -26.760 3.938 0.070 C3 #8 N2 #4 3.318 0.140 0.564 -0.425 -42.687 3.938 0.070 C4 #9 N2 #4 4.262 -0.062 0.036 -0.098 7.628 4.055 0.068 C4 #9 C1 #6 2.806 3.812 5.619 -1.807 0.540 4.193 0.068 C5 #10 O1 #2 3.539 -0.020 0.215 -0.235 1.977 3.916 0.061 C5 #10 C2 #7 2.818 3.654 5.412 -1.758 0.538 4.193 0.068 C6 #11 C2 #7 3.745 -0.039 0.192 -0.231 -2.999 4.075 0.067 C6 #11 C3 #8 4.282 -0.057 0.025 -0.081 15.312 3.961 0.068 C6 #11 C4 #9 3.740 -0.038 0.195 -0.233 -3.003 4.075 0.067 C7 #12 S1 #1 3.493 0.719 1.733 -1.014 -3.692 4.372 0.118 C7 #12 O1 #2 2.910 0.637 1.323 -0.686 -6.629 3.747 0.067 C7 #12 N1 #3 3.824 -0.069 0.094 -0.163 -5.056 3.914 0.070 C7 #12 N2 #4 3.476 0.002 0.305 -0.303 -7.809 3.914 0.070 C7 #12 N3 #5 3.504 -0.010 0.277 -0.287 -5.395 3.914 0.070 C7 #12 C4 #9 3.964 -0.065 0.094 -0.159 -1.062 4.075 0.067 C7 #12 C5 #10 4.336 -0.059 0.030 -0.089 -0.523 4.075 0.067 C8 #13 O1 #2 2.976 0.447 1.041 -0.594 -16.327 3.747 0.067 C8 #13 C1 #6 3.692 -0.025 0.228 -0.253 -0.869 4.075 0.067 C8 #13 C3 #8 3.168 0.405 0.983 -0.578 10.933 3.961 0.068 C8 #13 C4 #9 4.595 -0.047 0.014 -0.060 -2.310 4.075 0.067 C9 #14 S1 #1 4.959 -0.080 0.023 -0.103 0.000 4.372 0.118 C9 #14 O1 #2 3.279 0.029 0.346 -0.317 0.000 3.747 0.067 C9 #14 N3 #5 3.807 -0.068 0.100 -0.168 0.000 3.914 0.070 C9 #14 C1 #6 3.455 0.112 0.501 -0.389 0.000 4.075 0.067 C9 #14 C3 #8 3.225 0.293 0.809 -0.515 0.000 3.961 0.068 C9 #14 C4 #9 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067 C10 #15 O1 #2 3.396 -0.016 0.246 -0.262 -20.815 3.776 0.066 C10 #15 N3 #5 3.502 0.000 0.300 -0.300 -14.806 3.938 0.070 C10 #15 C1 #6 3.788 -0.044 0.178 -0.223 -1.640 4.095 0.067 C10 #15 C2 #7 2.981 1.513 2.556 -1.043 -3.855 4.095 0.067 C10 #15 C3 #8 3.424 0.073 0.436 -0.363 19.606 3.984 0.068 C10 #15 C4 #9 4.583 -0.048 0.015 -0.064 -3.363 4.095 0.067 C10 #15 C9 #14 3.918 -0.068 0.078 -0.146 0.000 3.961 0.068 C11 #16 S1 #1 3.265 2.563 4.424 -1.860 -10.194 4.445 0.127 C11 #16 O1 #2 4.336 -0.046 0.015 -0.060 -15.410 3.889 0.062 C11 #16 N2 #4 3.541 0.022 0.341 -0.318 -19.812 4.032 0.068 C11 #16 C2 #7 3.869 -0.047 0.175 -0.222 -2.809 4.174 0.068 C11 #16 C3 #8 4.599 -0.047 0.014 -0.061 13.804 4.073 0.067 C11 #16 C9 #14 3.062 0.945 1.767 -0.822 0.000 4.053 0.067 C12 #17 O1 #2 2.835 0.923 1.734 -0.811 -6.801 3.747 0.067 C12 #17 N1 #3 3.804 -0.068 0.101 -0.168 -5.083 3.914 0.070 C12 #17 C1 #6 4.296 -0.060 0.034 -0.094 -0.528 4.075 0.067 C12 #17 C2 #7 3.919 -0.063 0.109 -0.172 -1.074 4.075 0.067 H1 #18 S1 #1 2.740 -0.023 0.060 -0.083 -12.553 2.912 0.028 H1 #18 C8 #13 3.399 -0.031 0.021 -0.052 6.972 3.276 0.033 H2 #19 O1 #2 2.403 -0.019 0.023 -0.042 -28.551 2.443 0.019 H2 #19 C2 #7 3.500 -0.030 0.022 -0.052 -4.285 3.403 0.031 H2 #19 C3 #8 2.967 -0.008 0.123 -0.131 22.039 3.299 0.033 H2 #19 C8 #13 2.644 0.168 0.434 -0.266 8.929 3.276 0.033 H3 #20 S1 #1 4.120 -0.038 0.043 -0.081 -4.539 4.159 0.038 H3 #20 C3 #8 3.432 -0.023 0.056 -0.080 5.807 3.633 0.027 H3 #20 C4 #9 3.888 -0.024 0.018 -0.042 -1.566 3.793 0.025 H3 #20 C5 #10 3.327 0.009 0.125 -0.115 -0.553 3.793 0.025 H3 #20 C6 #11 2.591 0.725 1.195 -0.470 5.221 3.599 0.028 H3 #20 C7 #12 2.756 0.329 0.646 -0.317 1.840 3.599 0.028 H3 #20 C9 #14 3.682 -0.027 0.021 -0.048 0.000 3.599 0.028 H4 #21 C1 #6 3.330 0.008 0.123 -0.115 -0.553 3.793 0.025 H4 #21 C2 #7 3.900 -0.024 0.017 -0.041 -1.561 3.793 0.025 H4 #21 C3 #8 3.432 -0.023 0.056 -0.080 5.807 3.633 0.027 H4 #21 C6 #11 2.602 0.691 1.149 -0.458 5.200 3.599 0.028 H4 #21 C12 #17 2.767 0.310 0.619 -0.308 1.833 3.599 0.028 H5 #22 C1 #6 2.653 0.877 1.372 -0.494 0.000 3.793 0.025 H5 #22 C2 #7 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #22 C5 #10 3.345 0.005 0.117 -0.111 0.000 3.793 0.025 H5 #22 H3 #20 2.360 0.144 0.336 -0.192 0.000 2.970 0.022 H6 #23 C1 #6 3.353 0.004 0.113 -0.110 0.000 3.793 0.025 H6 #23 C4 #9 3.970 -0.023 0.014 -0.036 0.000 3.793 0.025 H6 #23 C5 #10 2.646 0.901 1.404 -0.502 0.000 3.793 0.025 H6 #23 H4 #21 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H7 #24 C1 #6 2.974 0.203 0.441 -0.238 0.000 3.793 0.025 H7 #24 C5 #10 2.993 0.184 0.412 -0.229 0.000 3.793 0.025 H7 #24 H3 #20 2.979 -0.022 0.021 -0.042 0.000 2.970 0.022 H7 #24 H4 #21 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H8 #25 S1 #1 3.296 0.264 0.608 -0.344 0.000 4.159 0.038 H8 #25 N3 #5 3.441 -0.028 0.046 -0.075 0.000 3.563 0.030 H8 #25 C1 #6 2.592 1.120 1.693 -0.573 0.000 3.793 0.025 H8 #25 C3 #8 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 H8 #25 C10 #15 2.912 0.158 0.389 -0.231 0.000 3.633 0.027 H8 #25 C11 #16 2.642 0.860 1.352 -0.493 0.000 3.763 0.025 H8 #25 H3 #20 2.369 0.135 0.323 -0.187 0.000 2.970 0.022 H9 #26 S1 #1 3.709 -0.003 0.158 -0.160 0.000 4.159 0.038 H9 #26 O1 #2 2.415 0.714 1.238 -0.524 0.000 3.280 0.036 H9 #26 N2 #4 2.482 1.107 1.720 -0.613 0.000 3.563 0.030 H9 #26 N3 #5 3.114 0.014 0.157 -0.143 0.000 3.563 0.030 H9 #26 C2 #7 2.952 0.228 0.477 -0.250 0.000 3.793 0.025 H9 #26 C3 #8 3.022 0.076 0.257 -0.182 0.000 3.633 0.027 H9 #26 C9 #14 2.704 0.427 0.785 -0.358 0.000 3.599 0.028 H9 #26 H2 #19 2.238 0.122 0.299 -0.178 0.000 2.792 0.021 H9 #26 H8 #25 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 O1 #2 2.744 0.087 0.318 -0.231 0.000 3.280 0.036 H10 #27 C1 #6 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025 H10 #27 C2 #7 2.828 0.413 0.741 -0.328 0.000 3.793 0.025 H10 #27 C3 #8 3.027 0.073 0.253 -0.180 0.000 3.633 0.027 H10 #27 C8 #13 2.812 0.244 0.522 -0.278 0.000 3.599 0.028 H10 #27 C11 #16 3.455 -0.014 0.073 -0.088 0.000 3.763 0.025 H10 #27 H8 #25 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 H9 #26 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H11 #28 N3 #5 3.199 -0.006 0.114 -0.120 0.000 3.563 0.030 H11 #28 C2 #7 3.448 -0.011 0.081 -0.092 0.000 3.793 0.025 H11 #28 C8 #13 2.830 0.222 0.490 -0.267 0.000 3.599 0.028 H11 #28 C11 #16 2.765 0.507 0.875 -0.368 0.000 3.763 0.025 H11 #28 H8 #25 2.435 0.081 0.238 -0.157 0.000 2.970 0.022 H11 #28 H9 #26 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 H12 #29 C1 #6 3.296 0.016 0.139 -0.123 0.000 3.793 0.025 H12 #29 C2 #7 2.673 0.808 1.279 -0.471 0.000 3.793 0.025 H12 #29 C3 #8 3.489 -0.026 0.046 -0.071 0.000 3.633 0.027 H12 #29 C8 #13 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H12 #29 H8 #25 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H13 #30 C3 #8 3.492 -0.026 0.045 -0.071 0.000 3.633 0.027 H13 #30 C5 #10 2.664 0.838 1.320 -0.481 0.000 3.793 0.025 H13 #30 H4 #21 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H14 #31 O1 #2 2.851 0.024 0.204 -0.180 0.000 3.280 0.036 H14 #31 C3 #8 2.840 0.238 0.510 -0.271 0.000 3.633 0.027 H14 #31 C5 #10 3.223 0.039 0.181 -0.142 0.000 3.793 0.025 H15 #32 O1 #2 2.809 0.044 0.243 -0.198 0.000 3.280 0.036 H15 #32 C3 #8 2.843 0.234 0.504 -0.269 0.000 3.633 0.027 H15 #32 C5 #10 3.215 0.041 0.185 -0.144 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FIVRAD : 1-N-BUTYL-3-(1,2-BENZISOTHIAZOL-3-YL)UREA (PHYTOCIDAL AGENT 9909908411 MOL halgren O E = -71.7107 G = 6.12E-07 MMFF94S New Structure Name/Conformational Index: FIVRAD RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 10 N3 #5 10 C1 #6 64 C2 #7 64 C3 #8 63 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 3 C9 #14 1 C10 #15 1 C11 #16 1 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 O=CN N1 #3 N5A N2 #4 NC=O N3 #5 NC=O C1 #6 C5B C2 #7 C5B C3 #8 C5A C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CONN C9 #14 CR C10 #15 CR C11 #16 CR C12 #17 CR H1 #18 HNCO H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.493 N3 #5 -0.730 C1 #6 0.352 C2 #7 0.000 C3 #8 0.040 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.690 C9 #14 0.300 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -71.71064 Bond Stretching 3.10202 Angle Bending 10.11699 Out-of-Plane Bending 0.03999 Stretch-Bend -1.99729 Bond Torsion Rotatable Bonds -6.06739 Ring Bonds 0.00034 Total Torsion -6.06705 Nonbonded vdW Repulsion 50.92583 vdW Attraction -27.83468 Net vdW 23.09116 Electrostatic -99.99646 RMS gradient = 3.14E-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 ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.648 1.684 -0.036 0.347 3.374 S1 #1 C3 #8 44 63 0 1.714 1.717 -0.003 0.002 3.589 O1 #2 C8 #13 7 3 0 1.230 1.222 0.008 0.058 12.950 N1 #3 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258 N2 #4 C1 #6 10 64 0 1.388 1.376 0.012 0.056 5.952 N2 #4 C8 #13 10 3 0 1.361 1.369 -0.008 0.029 5.829 N2 #4 H1 #18 10 28 0 1.008 1.015 -0.007 0.023 6.663 N3 #5 C8 #13 10 3 0 1.357 1.369 -0.012 0.059 5.829 N3 #5 C9 #14 10 1 0 1.444 1.436 0.008 0.022 4.664 N3 #5 H2 #19 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #6 C2 #7 64 64 0 1.454 1.418 0.036 0.372 4.313 C2 #7 C3 #8 64 63 0 1.397 1.377 0.020 0.203 7.118 C2 #7 C7 #12 64 37 0 1.419 1.379 0.040 0.660 6.161 C3 #8 C4 #9 63 37 0 1.405 1.372 0.033 0.452 6.095 C4 #9 C5 #10 37 37 0 1.396 1.374 0.022 0.189 5.573 C4 #9 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #10 C6 #11 37 37 0 1.389 1.374 0.015 0.088 5.573 C5 #10 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #11 C7 #12 37 37 0 1.400 1.374 0.026 0.252 5.573 C6 #11 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #14 C10 #15 1 1 0 1.525 1.508 0.017 0.085 4.258 C9 #14 H7 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #14 H8 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #15 C11 #16 1 1 0 1.528 1.508 0.020 0.113 4.258 C10 #15 H9 #26 1 5 0 1.097 1.093 0.004 0.006 4.766 C10 #15 H10 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C11 #16 C12 #17 1 1 0 1.520 1.508 0.012 0.045 4.258 C11 #16 H11 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #16 H12 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #17 H13 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.1020 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C3 65 44 63 0 96.566 94.137 2.429 0.288 2.261 S1 N1 #3 C1 44 65 64 0 109.693 103.829 5.864 1.034 1.430 C1 N2 #4 C8 64 10 3 0 129.505 117.574 11.931 2.998 1.048 C1 N2 #4 H1 64 10 28 0 117.453 117.575 -0.122 0.000 0.643 C8 N2 #4 H1 3 10 28 0 113.042 120.277 -7.235 0.693 0.575 C8 N3 #5 C9 3 10 1 0 123.226 119.600 3.626 0.231 0.821 C8 N3 #5 H2 3 10 28 0 116.337 120.277 -3.940 0.201 0.575 C9 N3 #5 H2 1 10 28 0 120.035 120.066 -0.031 0.000 0.552 N1 C1 #6 N2 65 64 10 0 122.608 124.788 -2.180 0.107 1.016 N1 C1 #6 C2 65 64 64 0 115.555 113.570 1.985 0.078 0.916 N2 C1 #6 C2 10 64 64 0 121.836 125.735 -3.899 0.306 0.893 C1 C2 #7 C3 64 64 63 0 110.031 108.239 1.792 0.060 0.866 C1 C2 #7 C7 64 64 37 0 132.427 136.087 -3.660 0.257 0.854 C3 C2 #7 C7 63 64 37 0 117.542 117.966 -0.424 0.004 0.906 S1 C3 #8 C2 44 63 64 0 108.154 108.480 -0.326 0.002 0.853 S1 C3 #8 C4 44 63 37 0 129.262 133.930 -4.668 0.377 0.764 C2 C3 #8 C4 64 63 37 0 122.585 122.881 -0.296 0.001 0.679 C3 C4 #9 C5 63 37 37 0 118.378 111.243 7.135 0.507 0.478 C3 C4 #9 H3 63 37 5 0 120.972 121.238 -0.266 0.001 0.702 C5 C4 #9 H3 37 37 5 0 120.650 120.571 0.079 0.000 0.563 C4 C5 #10 C6 37 37 37 0 120.651 119.977 0.674 0.007 0.669 C4 C5 #10 H4 37 37 5 0 119.571 120.571 -1.000 0.012 0.563 C6 C5 #10 H4 37 37 5 0 119.777 120.571 -0.794 0.008 0.563 C5 C6 #11 C7 37 37 37 0 120.502 119.977 0.525 0.004 0.669 C5 C6 #11 H5 37 37 5 0 119.821 120.571 -0.750 0.007 0.563 C7 C6 #11 H5 37 37 5 0 119.677 120.571 -0.894 0.010 0.563 C2 C7 #12 C6 64 37 37 0 120.343 112.567 7.776 0.530 0.423 C2 C7 #12 H6 64 37 5 0 120.634 121.446 -0.812 0.008 0.523 C6 C7 #12 H6 37 37 5 0 119.023 120.571 -1.548 0.030 0.563 O1 C8 #13 N2 7 3 10 0 119.105 127.152 -8.047 1.360 0.907 O1 C8 #13 N3 7 3 10 0 123.267 127.152 -3.885 0.308 0.907 N2 C8 #13 N3 10 3 10 0 117.627 114.923 2.704 0.253 1.612 N3 C9 #14 C10 10 1 1 0 111.261 109.960 1.301 0.039 1.050 N3 C9 #14 H7 10 1 5 0 107.186 107.646 -0.460 0.003 0.740 N3 C9 #14 H8 10 1 5 0 109.130 107.646 1.484 0.035 0.740 C10 C9 #14 H7 1 1 5 0 110.690 110.549 0.141 0.000 0.636 C10 C9 #14 H8 1 1 5 0 110.665 110.549 0.116 0.000 0.636 H7 C9 #14 H8 5 1 5 0 107.780 108.836 -1.056 0.013 0.516 C9 C10 #15 C11 1 1 1 0 111.376 109.608 1.768 0.058 0.851 C9 C10 #15 H9 1 1 5 0 109.628 110.549 -0.921 0.012 0.636 C9 C10 #15 H10 1 1 5 0 109.532 110.549 -1.017 0.015 0.636 C11 C10 #15 H9 1 1 5 0 109.764 110.549 -0.785 0.009 0.636 C11 C10 #15 H10 1 1 5 0 109.830 110.549 -0.719 0.007 0.636 H9 C10 #15 H10 5 1 5 0 106.593 108.836 -2.243 0.058 0.516 C10 C11 #16 C12 1 1 1 0 111.494 109.608 1.886 0.065 0.851 C10 C11 #16 H11 1 1 5 0 109.860 110.549 -0.689 0.007 0.636 C10 C11 #16 H12 1 1 5 0 109.857 110.549 -0.692 0.007 0.636 C12 C11 #16 H11 1 1 5 0 109.147 110.549 -1.402 0.028 0.636 C12 C11 #16 H12 1 1 5 0 109.156 110.549 -1.393 0.027 0.636 H11 C11 #16 H12 5 1 5 0 107.224 108.836 -1.612 0.030 0.516 C11 C12 #17 H13 1 1 5 0 111.008 110.549 0.459 0.003 0.636 C11 C12 #17 H14 1 1 5 0 111.005 110.549 0.456 0.003 0.636 C11 C12 #17 H15 1 1 5 0 110.260 110.549 -0.289 0.001 0.636 H13 C12 #17 H14 5 1 5 0 108.307 108.836 -0.529 0.003 0.516 H13 C12 #17 H15 5 1 5 0 108.077 108.836 -0.759 0.007 0.516 H14 C12 #17 H15 5 1 5 0 108.079 108.836 -0.757 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 10.1170 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C3 65 44 63 0 96.566 2.429 -0.036 -0.217 0.978 C3 S1 #1 N1 63 44 65 0 96.566 2.429 -0.003 -0.013 0.857 S1 N1 #3 C1 44 65 64 0 109.693 5.864 -0.036 -0.438 0.816 C1 N1 #3 S1 64 65 44 0 109.693 5.864 -0.002 -0.016 0.543 C1 N2 #4 C8 64 10 3 0 129.505 11.931 0.012 0.104 0.300 C8 N2 #4 C1 3 10 64 0 129.505 11.931 -0.008 -0.074 0.300 C1 N2 #4 H1 64 10 28 0 117.453 -0.122 0.012 -0.001 0.300 H1 N2 #4 C1 28 10 64 0 117.453 -0.122 -0.007 0.000 0.100 C8 N2 #4 H1 3 10 28 0 113.042 -7.235 -0.008 0.020 0.137 H1 N2 #4 C8 28 10 3 0 113.042 -7.235 -0.007 0.008 0.066 C8 N3 #5 C9 3 10 1 0 123.226 3.626 -0.012 -0.036 0.340 C9 N3 #5 C8 1 10 3 0 123.226 3.626 0.008 -0.002 -0.021 C8 N3 #5 H2 3 10 28 0 116.337 -3.940 -0.012 0.016 0.137 H2 N3 #5 C8 28 10 3 0 116.337 -3.940 0.002 -0.001 0.066 C9 N3 #5 H2 1 10 28 0 120.035 -0.031 0.008 0.000 0.155 H2 N3 #5 C9 28 10 1 0 120.035 -0.031 0.002 0.000 -0.051 N1 C1 #6 N2 65 64 10 0 122.608 -2.180 -0.002 0.003 0.300 N2 C1 #6 N1 10 64 65 0 122.608 -2.180 0.012 -0.019 0.300 N1 C1 #6 C2 65 64 64 0 115.555 1.985 -0.002 -0.004 0.403 C2 C1 #6 N1 64 64 65 0 115.555 1.985 0.036 0.014 0.079 N2 C1 #6 C2 10 64 64 0 121.836 -3.899 0.012 -0.034 0.300 C2 C1 #6 N2 64 64 10 0 121.836 -3.899 0.036 -0.105 0.300 C1 C2 #7 C3 64 64 63 0 110.031 1.792 0.036 0.005 0.030 C3 C2 #7 C1 63 64 64 0 110.031 1.792 0.020 0.019 0.206 C1 C2 #7 C7 64 64 37 0 132.427 -3.660 0.036 -0.124 0.377 C7 C2 #7 C1 37 64 64 0 132.427 -3.660 0.040 -0.102 0.277 C3 C2 #7 C7 63 64 37 0 117.542 -0.424 0.020 -0.006 0.299 C7 C2 #7 C3 37 64 63 0 117.542 -0.424 0.040 -0.003 0.059 S1 C3 #8 C2 44 63 64 0 108.154 -0.326 -0.003 0.001 0.581 C2 C3 #8 S1 64 63 44 0 108.154 -0.326 0.020 -0.007 0.426 S1 C3 #8 C4 44 63 37 0 129.262 -4.668 -0.003 0.015 0.500 C4 C3 #8 S1 37 63 44 0 129.262 -4.668 0.033 -0.117 0.300 C2 C3 #8 C4 64 63 37 0 122.585 -0.296 0.020 -0.008 0.497 C4 C3 #8 C2 37 63 64 0 122.585 -0.296 0.033 0.001 -0.045 C3 C4 #9 C5 63 37 37 0 118.378 7.135 0.033 -0.128 -0.215 C5 C4 #9 C3 37 37 63 0 118.378 7.135 0.022 -0.069 -0.173 C3 C4 #9 H3 63 37 5 0 120.972 -0.266 0.033 -0.010 0.434 H3 C4 #9 C3 5 37 63 0 120.972 -0.266 0.002 0.000 0.216 C5 C4 #9 H3 37 37 5 0 120.650 0.079 0.022 0.001 0.250 H3 C4 #9 C5 5 37 37 0 120.650 0.079 0.002 0.000 0.279 C4 C5 #10 C6 37 37 37 0 120.651 0.674 0.022 -0.015 -0.411 C6 C5 #10 C4 37 37 37 0 120.651 0.674 0.015 -0.010 -0.411 C4 C5 #10 H4 37 37 5 0 119.571 -1.000 0.022 -0.014 0.250 H4 C5 #10 C4 5 37 37 0 119.571 -1.000 0.004 -0.003 0.279 C6 C5 #10 H4 37 37 5 0 119.777 -0.794 0.015 -0.007 0.250 H4 C5 #10 C6 5 37 37 0 119.777 -0.794 0.004 -0.002 0.279 C5 C6 #11 C7 37 37 37 0 120.502 0.525 0.015 -0.008 -0.411 C7 C6 #11 C5 37 37 37 0 120.502 0.525 0.026 -0.014 -0.411 C5 C6 #11 H5 37 37 5 0 119.821 -0.750 0.015 -0.007 0.250 H5 C6 #11 C5 5 37 37 0 119.821 -0.750 0.004 -0.002 0.279 C7 C6 #11 H5 37 37 5 0 119.677 -0.894 0.026 -0.014 0.250 H5 C6 #11 C7 5 37 37 0 119.677 -0.894 0.004 -0.003 0.279 C2 C7 #12 C6 64 37 37 0 120.343 7.776 0.040 -0.180 -0.229 C6 C7 #12 C2 37 37 64 0 120.343 7.776 0.026 -0.115 -0.229 C2 C7 #12 H6 64 37 5 0 120.634 -0.812 0.040 -0.030 0.364 H6 C7 #12 C2 5 37 64 0 120.634 -0.812 0.003 -0.001 0.167 C6 C7 #12 H6 37 37 5 0 119.023 -1.548 0.026 -0.025 0.250 H6 C7 #12 C6 5 37 37 0 119.023 -1.548 0.003 -0.003 0.279 O1 C8 #13 N2 7 3 10 0 119.105 -8.047 0.008 -0.123 0.771 N2 C8 #13 O1 10 3 7 0 119.105 -8.047 -0.008 0.058 0.353 O1 C8 #13 N3 7 3 10 0 123.267 -3.885 0.008 -0.060 0.771 N3 C8 #13 O1 10 3 7 0 123.267 -3.885 -0.012 0.040 0.353 N2 C8 #13 N3 10 3 10 0 117.627 2.704 -0.008 -0.058 1.050 N3 C8 #13 N2 10 3 10 0 117.627 2.704 -0.012 -0.084 1.050 N3 C9 #14 C10 10 1 1 0 111.261 1.301 0.008 0.009 0.338 C10 C9 #14 N3 1 1 10 0 111.261 1.301 0.017 0.010 0.187 N3 C9 #14 H7 10 1 5 0 107.186 -0.460 0.008 -0.002 0.261 H7 C9 #14 N3 5 1 10 0 107.186 -0.460 0.003 0.000 0.043 N3 C9 #14 H8 10 1 5 0 109.130 1.484 0.008 0.008 0.261 H8 C9 #14 N3 5 1 10 0 109.130 1.484 0.003 0.000 0.043 C10 C9 #14 H7 1 1 5 0 110.690 0.141 0.017 0.001 0.227 H7 C9 #14 C10 5 1 1 0 110.690 0.141 0.003 0.000 0.070 C10 C9 #14 H8 1 1 5 0 110.665 0.116 0.017 0.001 0.227 H8 C9 #14 C10 5 1 1 0 110.665 0.116 0.003 0.000 0.070 H7 C9 #14 H8 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115 H8 C9 #14 H7 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115 C9 C10 #15 C11 1 1 1 0 111.376 1.768 0.017 0.015 0.206 C11 C10 #15 C9 1 1 1 0 111.376 1.768 0.020 0.018 0.206 C9 C10 #15 H9 1 1 5 0 109.628 -0.921 0.017 -0.009 0.227 H9 C10 #15 C9 5 1 1 0 109.628 -0.921 0.004 -0.001 0.070 C9 C10 #15 H10 1 1 5 0 109.532 -1.017 0.017 -0.010 0.227 H10 C10 #15 C9 5 1 1 0 109.532 -1.017 0.004 -0.001 0.070 C11 C10 #15 H9 1 1 5 0 109.764 -0.785 0.020 -0.009 0.227 H9 C10 #15 C11 5 1 1 0 109.764 -0.785 0.004 -0.001 0.070 C11 C10 #15 H10 1 1 5 0 109.830 -0.719 0.020 -0.008 0.227 H10 C10 #15 C11 5 1 1 0 109.830 -0.719 0.004 -0.001 0.070 H9 C10 #15 H10 5 1 5 0 106.593 -2.243 0.004 -0.003 0.115 H10 C10 #15 H9 5 1 5 0 106.593 -2.243 0.004 -0.003 0.115 C10 C11 #16 C12 1 1 1 0 111.494 1.886 0.020 0.019 0.206 C12 C11 #16 C10 1 1 1 0 111.494 1.886 0.012 0.012 0.206 C10 C11 #16 H11 1 1 5 0 109.860 -0.689 0.020 -0.008 0.227 H11 C11 #16 C10 5 1 1 0 109.860 -0.689 0.003 0.000 0.070 C10 C11 #16 H12 1 1 5 0 109.857 -0.692 0.020 -0.008 0.227 H12 C11 #16 C10 5 1 1 0 109.857 -0.692 0.003 0.000 0.070 C12 C11 #16 H11 1 1 5 0 109.147 -1.402 0.012 -0.010 0.227 H11 C11 #16 C12 5 1 1 0 109.147 -1.402 0.003 -0.001 0.070 C12 C11 #16 H12 1 1 5 0 109.156 -1.393 0.012 -0.010 0.227 H12 C11 #16 C12 5 1 1 0 109.156 -1.393 0.003 -0.001 0.070 H11 C11 #16 H12 5 1 5 0 107.224 -1.612 0.003 -0.002 0.115 H12 C11 #16 H11 5 1 5 0 107.224 -1.612 0.003 -0.001 0.115 C11 C12 #17 H13 1 1 5 0 111.008 0.459 0.012 0.003 0.227 H13 C12 #17 C11 5 1 1 0 111.008 0.459 0.002 0.000 0.070 C11 C12 #17 H14 1 1 5 0 111.005 0.456 0.012 0.003 0.227 H14 C12 #17 C11 5 1 1 0 111.005 0.456 0.002 0.000 0.070 C11 C12 #17 H15 1 1 5 0 110.260 -0.289 0.012 -0.002 0.227 H15 C12 #17 C11 5 1 1 0 110.260 -0.289 0.002 0.000 0.070 H13 C12 #17 H14 5 1 5 0 108.307 -0.529 0.002 0.000 0.115 H14 C12 #17 H13 5 1 5 0 108.307 -0.529 0.002 0.000 0.115 H13 C12 #17 H15 5 1 5 0 108.077 -0.759 0.002 0.000 0.115 H15 C12 #17 H13 5 1 5 0 108.077 -0.759 0.002 0.000 0.115 H14 C12 #17 H15 5 1 5 0 108.079 -0.757 0.002 0.000 0.115 H15 C12 #17 H14 5 1 5 0 108.079 -0.757 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9973 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C8 H1 #18 64 10 3 28 0.256 0.000 0.015 C1 N2 H1 C8 #13 64 10 28 3 -0.222 0.000 0.015 C8 N2 H1 C1 #6 3 10 28 64 0.214 0.000 0.015 C8 N3 C9 H2 #19 3 10 1 28 -6.532 0.014 0.015 C8 N3 H2 C9 #14 3 10 28 1 6.095 0.012 0.015 C9 N3 H2 C8 #13 1 10 28 3 -6.311 0.013 0.015 N1 C1 N2 C2 #7 65 64 10 64 0.243 0.000 0.040 N1 C1 C2 N2 #4 65 64 64 10 -0.227 0.000 0.040 N2 C1 C2 N1 #3 10 64 64 65 0.241 0.000 0.040 C1 C2 C3 C7 #12 64 64 63 37 0.000 0.000 -0.011 C1 C2 C7 C3 #8 64 64 37 63 0.000 0.000 -0.011 C3 C2 C7 C1 #6 63 64 37 64 0.000 0.000 -0.011 S1 C3 C2 C4 #9 44 63 64 37 0.000 0.000 0.050 S1 C3 C4 C2 #7 44 63 37 64 0.000 0.000 0.050 C2 C3 C4 S1 #1 64 63 37 44 0.000 0.000 0.050 C3 C4 C5 H3 #20 63 37 37 5 0.000 0.000 0.008 C3 C4 H3 C5 #10 63 37 5 37 0.000 0.000 0.008 C5 C4 H3 C3 #8 37 37 5 63 0.000 0.000 0.008 C4 C5 C6 H4 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #22 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H6 #23 64 37 37 5 0.000 0.000 0.012 C2 C7 H6 C6 #11 64 37 5 37 0.000 0.000 0.012 C6 C7 H6 C2 #7 37 37 5 64 0.000 0.000 0.012 O1 C8 N2 N3 #5 7 3 10 10 -0.243 0.000 0.113 O1 C8 N3 N2 #4 7 3 10 10 0.253 0.000 0.113 N2 C8 N3 O1 #2 10 3 10 7 -0.239 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0400 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C1 #6 N2 44 65 64 10 0 179.927 0.000 0.000 7.000 0.000 S1 N1 #3 C1 #6 C2 44 65 64 64 0 0.196 0.000 0.000 7.000 0.000 S1 C3 #8 C2 #7 C1 44 63 64 64 0 0.027 0.000 0.000 7.000 0.000 S1 C3 #8 C2 #7 C7 44 63 64 37 0 179.992 0.000 0.000 7.000 0.000 S1 C3 #8 C4 #9 C5 44 63 37 37 0 179.996 0.000 0.000 7.000 0.000 S1 C3 #8 C4 #9 H3 44 63 37 5 0 -0.004 0.000 0.000 7.000 0.000 O1 C8 #13 N2 #4 C1 7 3 10 64 0 -178.934 0.002 0.000 6.000 0.000 O1 C8 #13 N2 #4 H1 7 3 10 28 0 0.788 0.828 1.168 4.857 -0.341 O1 C8 #13 N3 #5 C9 7 3 10 1 0 2.292 -0.481 -0.491 6.218 0.000 O1 C8 #13 N3 #5 H2 7 3 10 28 0 175.000 0.033 1.168 4.857 -0.341 N1 S1 #1 C3 #8 C2 65 44 63 64 0 0.070 0.000 0.000 7.000 0.000 N1 S1 #1 C3 #8 C4 65 44 63 37 0 -179.928 0.000 0.000 7.000 0.000 N1 C1 #6 N2 #4 C8 65 64 10 3 0 0.784 0.001 0.000 6.000 0.000 N1 C1 #6 N2 #4 H1 65 64 10 28 0 -178.928 0.002 0.000 6.000 0.000 N1 C1 #6 C2 #7 C3 65 64 64 63 0 -0.146 0.000 0.000 7.000 0.000 N1 C1 #6 C2 #7 C7 65 64 64 37 0 179.895 0.000 0.000 7.000 0.000 N2 C1 #6 C2 #7 C3 10 64 64 63 0 -179.880 0.000 0.000 7.000 0.000 N2 C1 #6 C2 #7 C7 10 64 64 37 0 0.162 0.000 0.000 7.000 0.000 N2 C8 #13 N3 #5 C9 10 3 10 1 0 -177.994 0.007 0.000 6.000 0.000 N2 C8 #13 N3 #5 H2 10 3 10 28 0 -5.287 1.262 0.000 3.706 1.254 N3 C8 #13 N2 #4 C1 10 3 10 64 0 1.340 0.003 0.000 6.000 0.000 N3 C8 #13 N2 #4 H1 10 3 10 28 0 -178.938 0.002 0.000 3.706 1.254 N3 C9 #14 C10 #15 C11 10 1 1 1 0 -179.687 0.000 0.000 0.000 0.300 N3 C9 #14 C10 #15 H9 10 1 1 5 0 -58.011 0.001 0.000 0.000 0.418 N3 C9 #14 C10 #15 H10 10 1 1 5 0 58.618 0.001 0.000 0.000 0.418 C1 N1 #3 S1 #1 C3 64 65 44 63 0 -0.153 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 C4 64 64 63 37 0 -179.975 0.000 0.000 7.000 0.000 C1 C2 #7 C7 #12 C6 64 64 37 37 0 179.970 0.000 0.000 7.000 0.000 C1 C2 #7 C7 #12 H6 64 64 37 5 0 0.002 0.000 0.000 7.000 0.000 C2 C1 #6 N2 #4 C8 64 64 10 3 0 -179.502 0.000 0.000 6.000 0.000 C2 C1 #6 N2 #4 H1 64 64 10 28 0 0.786 0.001 0.000 6.000 0.000 C2 C3 #8 C4 #9 C5 64 63 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 64 63 37 5 0 179.999 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 C5 64 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 H5 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 C6 63 64 37 37 0 0.014 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 H6 63 64 37 5 0 -179.954 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 63 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 63 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 C7 37 63 64 37 0 -0.010 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 179.985 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 179.962 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H3 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H4 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C8 N3 #5 C9 #14 C10 3 10 1 1 0 -157.701 0.299 -0.884 0.578 0.818 C8 N3 #5 C9 #14 H7 3 10 1 5 0 81.157 0.117 -2.334 1.517 -0.065 C8 N3 #5 C9 #14 H8 3 10 1 5 0 -35.305 -1.636 -2.334 1.517 -0.065 C9 C10 #15 C11 #16 C12 1 1 1 1 0 179.975 0.000 0.103 0.681 0.332 C9 C10 #15 C11 #16 H11 1 1 1 5 0 -58.891 0.023 0.639 -0.630 0.264 C9 C10 #15 C11 #16 H12 1 1 1 5 0 58.831 0.024 0.639 -0.630 0.264 C10 C9 #14 N3 #5 H2 1 1 10 28 0 29.850 0.786 0.750 -0.404 0.369 C10 C11 #16 C12 #17 H13 1 1 1 5 0 -60.269 0.003 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H14 1 1 1 5 0 60.252 0.003 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H15 1 1 1 5 0 179.992 0.000 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H7 1 1 1 5 0 -60.619 -0.002 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H8 1 1 1 5 0 58.808 0.024 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H9 1 1 1 5 0 58.378 0.031 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H10 1 1 1 5 0 -58.504 0.029 0.639 -0.630 0.264 H2 N3 #5 C9 #14 H7 28 10 1 5 0 -91.292 -0.598 -0.982 -0.207 0.166 H2 N3 #5 C9 #14 H8 28 10 1 5 0 152.246 -0.028 -0.982 -0.207 0.166 H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H5 C6 #11 C7 #12 H6 5 37 37 5 0 -0.029 0.000 0.000 7.000 0.000 H7 C9 #14 C10 #15 H9 5 1 1 5 0 61.057 -0.850 0.284 -1.386 0.314 H7 C9 #14 C10 #15 H10 5 1 1 5 0 177.687 -0.001 0.284 -1.386 0.314 H8 C9 #14 C10 #15 H9 5 1 1 5 0 -179.516 0.000 0.284 -1.386 0.314 H8 C9 #14 C10 #15 H10 5 1 1 5 0 -62.887 -0.890 0.284 -1.386 0.314 H9 C10 #15 C11 #16 H11 5 1 1 5 0 179.512 0.000 0.284 -1.386 0.314 H9 C10 #15 C11 #16 H12 5 1 1 5 0 -62.766 -0.887 0.284 -1.386 0.314 H10 C10 #15 C11 #16 H11 5 1 1 5 0 62.630 -0.884 0.284 -1.386 0.314 H10 C10 #15 C11 #16 H12 5 1 1 5 0 -179.648 0.000 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H13 5 1 1 5 0 178.183 -0.001 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H14 5 1 1 5 0 -61.296 -0.856 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H15 5 1 1 5 0 58.444 -0.790 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H13 5 1 1 5 0 61.282 -0.855 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H14 5 1 1 5 0 -178.196 -0.001 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H15 5 1 1 5 0 -58.456 -0.790 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -6.0670 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.973 23.091 50.926 -27.835 -99.996 -6.067 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 4.192 -0.049 0.015 -0.064 22.737 3.717 0.070 N2 #4 S1 #1 3.788 -0.058 0.423 -0.481 -5.781 4.162 0.130 N3 #5 S1 #1 4.335 -0.122 0.077 -0.199 -9.990 4.162 0.130 N3 #5 N1 #3 2.714 2.649 4.125 -1.476 44.697 3.890 0.072 C1 #6 O1 #2 3.561 -0.026 0.200 -0.226 -13.832 3.916 0.061 C1 #6 N3 #5 2.876 2.078 3.327 -1.249 -21.862 4.055 0.068 C2 #7 N3 #5 4.326 -0.059 0.029 -0.089 0.000 4.055 0.068 C3 #8 N2 #4 3.648 -0.017 0.254 -0.271 -1.328 4.055 0.068 C4 #9 N1 #3 3.901 -0.064 0.111 -0.175 4.817 4.055 0.068 C4 #9 C1 #6 3.679 0.024 0.342 -0.318 -3.524 4.193 0.068 C5 #10 S1 #1 4.059 -0.116 0.265 -0.381 -1.643 4.286 0.134 C5 #10 C1 #6 4.256 -0.067 0.056 -0.123 -4.069 4.193 0.068 C5 #10 C2 #7 2.822 3.604 5.347 -1.743 0.000 4.193 0.068 C6 #11 S1 #1 4.471 -0.125 0.078 -0.203 -1.991 4.286 0.134 C6 #11 N2 #4 4.532 -0.049 0.016 -0.065 5.360 4.055 0.068 C6 #11 C1 #6 3.855 -0.040 0.195 -0.235 -3.366 4.193 0.068 C6 #11 C3 #8 2.773 4.277 6.225 -1.948 -0.529 4.193 0.068 C7 #12 S1 #1 3.877 -0.047 0.467 -0.514 -1.719 4.286 0.134 C7 #12 N1 #3 3.739 -0.043 0.188 -0.230 5.023 4.055 0.068 C7 #12 N2 #4 3.146 0.659 1.363 -0.704 5.763 4.055 0.068 C7 #12 C4 #9 2.811 3.739 5.523 -1.784 1.958 4.193 0.068 C8 #13 S1 #1 4.587 -0.104 0.041 -0.145 8.929 4.198 0.129 C8 #13 N1 #3 2.973 0.997 1.859 -0.862 -28.968 3.938 0.070 C8 #13 C2 #7 3.787 -0.044 0.179 -0.223 0.000 4.095 0.067 C8 #13 C7 #12 4.503 -0.052 0.019 -0.072 -7.549 4.095 0.067 C9 #14 O1 #2 2.829 0.947 1.767 -0.821 -14.796 3.747 0.067 C9 #14 N1 #3 4.025 -0.068 0.049 -0.116 -12.460 3.914 0.070 C9 #14 N2 #4 3.681 -0.057 0.152 -0.209 -9.876 3.914 0.070 C9 #14 C1 #6 4.318 -0.060 0.031 -0.091 8.026 4.075 0.067 C10 #15 O1 #2 4.256 -0.045 0.013 -0.058 0.000 3.747 0.067 C10 #15 N1 #3 4.392 -0.050 0.016 -0.066 0.000 3.914 0.070 C10 #15 C8 #13 3.716 -0.054 0.152 -0.206 0.000 3.961 0.068 C11 #16 N3 #5 3.801 -0.068 0.101 -0.169 0.000 3.914 0.070 C12 #17 C9 #14 3.874 -0.067 0.084 -0.151 0.000 3.938 0.068 H1 #18 O1 #2 2.358 -0.018 0.030 -0.048 -21.810 2.443 0.019 H1 #18 C2 #7 2.641 0.302 0.626 -0.324 0.000 3.403 0.031 H1 #18 C7 #12 2.812 0.100 0.317 -0.217 -6.440 3.403 0.031 H2 #19 N1 #3 1.895 0.389 0.657 -0.269 -32.181 2.602 0.017 H2 #19 N2 #4 2.459 -0.015 0.035 -0.050 -18.107 2.602 0.017 H2 #19 C1 #6 2.470 0.735 1.232 -0.497 17.153 3.403 0.031 H2 #19 C10 #15 2.628 0.188 0.464 -0.277 0.000 3.276 0.033 H3 #20 S1 #1 3.075 0.379 0.815 -0.436 2.160 3.929 0.044 H3 #20 C2 #7 3.439 -0.010 0.084 -0.093 0.000 3.793 0.025 H3 #20 C6 #11 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #20 C7 #12 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 H4 #21 C2 #7 3.910 -0.024 0.017 -0.040 0.000 3.793 0.025 H4 #21 C3 #8 3.396 -0.004 0.097 -0.101 0.434 3.793 0.025 H4 #21 C7 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H4 #21 H3 #20 2.487 0.051 0.187 -0.137 2.209 2.970 0.022 H5 #22 C2 #7 3.429 -0.008 0.086 -0.095 0.000 3.793 0.025 H5 #22 C3 #8 3.861 -0.024 0.020 -0.044 0.509 3.793 0.025 H5 #22 C4 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #22 H4 #21 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H6 #23 N2 #4 2.969 0.079 0.273 -0.195 -8.134 3.563 0.030 H6 #23 C1 #6 2.957 0.222 0.469 -0.247 4.371 3.793 0.025 H6 #23 C3 #8 3.404 -0.005 0.095 -0.099 0.433 3.793 0.025 H6 #23 C4 #9 3.898 -0.024 0.017 -0.041 -1.893 3.793 0.025 H6 #23 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #23 H1 #18 2.312 0.064 0.208 -0.144 7.802 2.792 0.021 H6 #23 H5 #22 2.466 0.062 0.207 -0.145 2.227 2.970 0.022 H7 #24 O1 #2 3.108 -0.031 0.071 -0.103 0.000 3.280 0.036 H7 #24 C8 #13 2.886 0.184 0.429 -0.245 0.000 3.633 0.027 H7 #24 C11 #16 2.782 0.288 0.586 -0.298 0.000 3.599 0.028 H7 #24 H2 #19 2.664 -0.019 0.038 -0.057 0.000 2.792 0.021 H8 #25 O1 #2 2.560 0.321 0.682 -0.361 0.000 3.280 0.036 H8 #25 C8 #13 2.632 0.658 1.098 -0.441 0.000 3.633 0.027 H8 #25 C11 #16 2.767 0.311 0.619 -0.308 0.000 3.599 0.028 H9 #26 N3 #5 2.692 0.419 0.784 -0.365 0.000 3.563 0.030 H9 #26 C12 #17 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H9 #26 H2 #19 2.483 0.000 0.091 -0.091 0.000 2.792 0.021 H9 #26 H7 #24 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H9 #26 H8 #25 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 N3 #5 2.695 0.413 0.775 -0.362 0.000 3.563 0.030 H10 #27 C8 #13 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H10 #27 C12 #17 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 H10 #27 H2 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021 H10 #27 H7 #24 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 H8 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H11 #28 C9 #14 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H11 #28 H7 #24 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #28 H8 #25 2.549 0.025 0.141 -0.117 0.000 2.970 0.022 H11 #28 H9 #26 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #28 H10 #27 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H12 #29 C9 #14 2.756 0.330 0.646 -0.317 0.000 3.599 0.028 H12 #29 H7 #24 2.564 0.019 0.131 -0.112 0.000 2.970 0.022 H12 #29 H8 #25 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H12 #29 H9 #26 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H12 #29 H10 #27 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 C10 #15 2.781 0.288 0.587 -0.298 0.000 3.599 0.028 H13 #30 H9 #26 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H13 #30 H10 #27 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #30 H11 #28 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 H12 #29 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H14 #31 C10 #15 2.781 0.289 0.587 -0.298 0.000 3.599 0.028 H14 #31 H9 #26 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H14 #31 H10 #27 2.562 0.020 0.133 -0.113 0.000 2.970 0.022 H14 #31 H11 #28 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H14 #31 H12 #29 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #32 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H15 #32 H11 #28 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H15 #32 H12 #29 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FODTUN : N-ACETYL-2,4-METHANOPROLINE-N'-METHYLAMIDE PEPSEQ A=1 PRO* 9909908411 MOL halgren O E = 7.7940 G = 2.64E-07 MMFF94S New Structure Name/Conformational Index: FODTUN RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 O1 #3 7 N1 #4 10 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 1 C8 #10 3 O2 #11 7 N2 #12 10 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 28 H12 #25 5 H13 #26 5 H14 #27 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=ON O1 #3 O=CN N1 #4 NC=O C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CR C8 #10 C=ON O2 #11 O=CN N2 #12 NC=O C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HNCO H12 #25 HC H13 #26 HC H14 #27 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.569 O1 #3 -0.570 N1 #4 -0.585 C3 #5 0.278 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.300 C8 #10 0.577 O2 #11 -0.570 N2 #12 -0.730 C9 #13 0.300 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.370 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 O2 #11 0.000 N2 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.79404 Bond Stretching 4.90995 Angle Bending 33.18410 Out-of-Plane Bending 0.00000 Stretch-Bend -4.91879 Bond Torsion Rotatable Bonds -1.83633 Ring Bonds 1.24298 Total Torsion -0.59335 Nonbonded vdW Repulsion 39.57858 vdW Attraction -23.61060 Net vdW 15.96798 Electrostatic -40.75586 RMS gradient = 3.36E-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 ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.510 1.492 0.018 0.090 4.190 C1 #1 H1 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H2 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 O1 #3 3 7 0 1.228 1.222 0.006 0.036 12.950 C2 #2 N1 #4 3 10 0 1.373 1.369 0.004 0.005 5.829 N1 #4 C3 #5 10 20 0 1.515 1.456 0.059 0.942 4.240 N1 #4 C7 #9 10 1 0 1.468 1.436 0.032 0.320 4.664 C3 #5 C4 #6 20 20 0 1.594 1.526 0.068 1.054 3.663 C3 #5 C5 #7 20 20 0 1.594 1.526 0.068 1.054 3.663 C3 #5 C8 #10 20 3 0 1.565 1.530 0.035 0.274 3.298 C4 #6 C6 #8 20 20 0 1.562 1.526 0.036 0.323 3.663 C4 #6 H4 #17 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #6 H5 #18 20 5 0 1.096 1.093 0.003 0.004 4.852 C5 #7 C6 #8 20 20 0 1.562 1.526 0.036 0.321 3.663 C5 #7 H6 #19 20 5 0 1.096 1.093 0.003 0.004 4.852 C5 #7 H7 #20 20 5 0 1.095 1.093 0.002 0.001 4.852 C6 #8 C7 #9 20 1 0 1.527 1.504 0.023 0.165 4.650 C6 #8 H8 #21 20 5 0 1.089 1.093 -0.004 0.005 4.852 C7 #9 H9 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #9 H10 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 O2 #11 3 7 0 1.240 1.222 0.018 0.295 12.950 C8 #10 N2 #12 3 10 0 1.373 1.369 0.004 0.005 5.829 N2 #12 C9 #13 10 1 0 1.438 1.436 0.002 0.001 4.664 N2 #12 H11 #24 10 28 0 1.020 1.015 0.005 0.011 6.663 C9 #13 H12 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #13 H13 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H14 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.9100 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.482 108.385 1.097 0.017 0.650 C2 C1 #1 H2 3 1 5 0 110.225 108.385 1.840 0.048 0.650 C2 C1 #1 H3 3 1 5 0 110.227 108.385 1.842 0.048 0.650 H1 C1 #1 H2 5 1 5 0 108.381 108.836 -0.455 0.002 0.516 H1 C1 #1 H3 5 1 5 0 108.380 108.836 -0.456 0.002 0.516 H2 C1 #1 H3 5 1 5 0 110.100 108.836 1.264 0.018 0.516 C1 C2 #2 O1 1 3 7 0 119.903 124.410 -4.507 0.431 0.938 C1 C2 #2 N1 1 3 10 0 115.997 112.735 3.262 0.224 0.984 O1 C2 #2 N1 7 3 10 0 124.099 127.152 -3.053 0.189 0.907 C2 N1 #4 C3 3 10 20 0 131.136 122.540 8.596 1.425 0.936 C2 N1 #4 C7 3 10 1 0 124.831 119.600 5.231 0.474 0.821 C3 N1 #4 C7 20 10 1 0 104.033 119.679 -15.646 5.714 0.960 N1 C3 #5 C4 10 20 20 0 102.499 113.170 -10.671 2.768 1.032 N1 C3 #5 C5 10 20 20 0 102.497 113.170 -10.673 2.769 1.032 N1 C3 #5 C8 10 20 3 0 128.062 113.988 14.074 3.978 1.016 C4 C3 #5 C5 20 20 20 4 82.155 90.294 -8.139 1.763 1.149 C4 C3 #5 C8 20 20 3 0 115.793 118.273 -2.480 0.116 0.849 C5 C3 #5 C8 20 20 3 0 115.793 118.273 -2.480 0.116 0.849 C3 C4 #6 C6 20 20 20 4 80.652 90.294 -9.642 2.499 1.149 C3 C4 #6 H4 20 20 5 0 116.348 113.940 2.408 0.070 0.564 C3 C4 #6 H5 20 20 5 0 116.655 113.940 2.715 0.089 0.564 C6 C4 #6 H4 20 20 5 0 116.212 113.940 2.272 0.063 0.564 C6 C4 #6 H5 20 20 5 0 116.158 113.940 2.218 0.060 0.564 H4 C4 #6 H5 5 20 5 0 108.807 109.107 -0.300 0.001 0.439 C3 C5 #7 C6 20 20 20 4 80.656 90.294 -9.638 2.497 1.149 C3 C5 #7 H6 20 20 5 0 116.652 113.940 2.712 0.089 0.564 C3 C5 #7 H7 20 20 5 0 116.348 113.940 2.408 0.071 0.564 C6 C5 #7 H6 20 20 5 0 116.162 113.940 2.222 0.060 0.564 C6 C5 #7 H7 20 20 5 0 116.217 113.940 2.277 0.063 0.564 H6 C5 #7 H7 5 20 5 0 108.801 109.107 -0.306 0.001 0.439 C4 C6 #8 C5 20 20 20 4 84.175 90.294 -6.119 0.983 1.149 C4 C6 #8 C7 20 20 1 0 105.928 113.313 -7.385 0.631 0.502 C4 C6 #8 H8 20 20 5 0 118.260 113.940 4.320 0.224 0.564 C5 C6 #8 C7 20 20 1 0 105.928 113.313 -7.385 0.631 0.502 C5 C6 #8 H8 20 20 5 0 118.264 113.940 4.324 0.224 0.564 C7 C6 #8 H8 1 20 5 0 118.652 114.057 4.595 0.187 0.417 N1 C7 #9 C6 10 1 20 0 97.782 104.838 -7.056 1.397 1.220 N1 C7 #9 H9 10 1 5 0 110.406 107.646 2.760 0.121 0.740 N1 C7 #9 H10 10 1 5 0 110.410 107.646 2.764 0.122 0.740 C6 C7 #9 H9 20 1 5 0 113.170 111.000 2.170 0.072 0.706 C6 C7 #9 H10 20 1 5 0 113.170 111.000 2.170 0.072 0.706 H9 C7 #9 H10 5 1 5 0 111.172 108.836 2.336 0.061 0.516 C3 C8 #10 O2 20 3 7 0 121.735 129.492 -7.757 0.991 0.713 C3 C8 #10 N2 20 3 10 0 118.702 115.213 3.489 0.265 1.019 O2 C8 #10 N2 7 3 10 0 119.563 127.152 -7.589 1.206 0.907 C8 N2 #12 C9 3 10 1 0 122.386 119.600 2.786 0.137 0.821 C8 N2 #12 H11 3 10 28 0 118.960 120.277 -1.317 0.022 0.575 C9 N2 #12 H11 1 10 28 0 118.654 120.066 -1.412 0.024 0.552 N2 C9 #13 H12 10 1 5 0 108.782 107.646 1.136 0.021 0.740 N2 C9 #13 H13 10 1 5 0 109.327 107.646 1.681 0.045 0.740 N2 C9 #13 H14 10 1 5 0 109.326 107.646 1.680 0.045 0.740 H12 C9 #13 H13 5 1 5 0 109.973 108.836 1.137 0.015 0.516 H12 C9 #13 H14 5 1 5 0 109.971 108.836 1.135 0.014 0.516 H13 C9 #13 H14 5 1 5 0 109.443 108.836 0.607 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 33.1841 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.482 1.097 0.018 0.008 0.157 H1 C1 #1 C2 5 1 3 0 109.482 1.097 0.001 0.000 0.115 C2 C1 #1 H2 3 1 5 0 110.225 1.840 0.018 0.013 0.157 H2 C1 #1 C2 5 1 3 0 110.225 1.840 0.000 0.000 0.115 C2 C1 #1 H3 3 1 5 0 110.227 1.842 0.018 0.013 0.157 H3 C1 #1 C2 5 1 3 0 110.227 1.842 0.000 0.000 0.115 H1 C1 #1 H2 5 1 5 0 108.381 -0.455 0.001 0.000 0.115 H2 C1 #1 H1 5 1 5 0 108.381 -0.455 0.000 0.000 0.115 H1 C1 #1 H3 5 1 5 0 108.380 -0.456 0.001 0.000 0.115 H3 C1 #1 H1 5 1 5 0 108.380 -0.456 0.000 0.000 0.115 H2 C1 #1 H3 5 1 5 0 110.100 1.264 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 110.100 1.264 0.000 0.000 0.115 C1 C2 #2 O1 1 3 7 0 119.903 -4.507 0.018 -0.031 0.154 O1 C2 #2 C1 7 3 1 0 119.903 -4.507 0.006 -0.061 0.856 C1 C2 #2 N1 1 3 10 0 115.997 3.262 0.018 0.032 0.223 N1 C2 #2 C1 10 3 1 0 115.997 3.262 0.004 0.022 0.732 O1 C2 #2 N1 7 3 10 0 124.099 -3.053 0.006 -0.037 0.771 N1 C2 #2 O1 10 3 7 0 124.099 -3.053 0.004 -0.010 0.353 C2 N1 #4 C3 3 10 20 0 131.136 8.596 0.004 0.023 0.300 C3 N1 #4 C2 20 10 3 0 131.136 8.596 0.059 0.381 0.300 C2 N1 #4 C7 3 10 1 0 124.831 5.231 0.004 0.016 0.340 C7 N1 #4 C2 1 10 3 0 124.831 5.231 0.032 -0.009 -0.021 C3 N1 #4 C7 20 10 1 0 104.033 -15.646 0.059 -0.694 0.300 C7 N1 #4 C3 1 10 20 0 104.033 -15.646 0.032 -0.376 0.300 N1 C3 #5 C4 10 20 20 0 102.499 -10.671 0.059 -0.474 0.300 C4 C3 #5 N1 20 20 10 0 102.499 -10.671 0.068 -0.543 0.300 N1 C3 #5 C5 10 20 20 0 102.497 -10.673 0.059 -0.474 0.300 C5 C3 #5 N1 20 20 10 0 102.497 -10.673 0.068 -0.543 0.300 N1 C3 #5 C8 10 20 3 0 128.062 14.074 0.059 0.624 0.300 C8 C3 #5 N1 3 20 10 0 128.062 14.074 0.035 0.373 0.300 C4 C3 #5 C5 20 20 20 4 82.155 -8.139 0.068 -0.391 0.283 C5 C3 #5 C4 20 20 20 4 82.155 -8.139 0.068 -0.391 0.283 C4 C3 #5 C8 20 20 3 0 115.793 -2.480 0.068 -0.126 0.300 C8 C3 #5 C4 3 20 20 0 115.793 -2.480 0.035 -0.066 0.300 C5 C3 #5 C8 20 20 3 0 115.793 -2.480 0.068 -0.126 0.300 C8 C3 #5 C5 3 20 20 0 115.793 -2.480 0.035 -0.066 0.300 C3 C4 #6 C6 20 20 20 4 80.652 -9.642 0.068 -0.463 0.283 C6 C4 #6 C3 20 20 20 4 80.652 -9.642 0.036 -0.249 0.283 C3 C4 #6 H4 20 20 5 0 116.348 2.408 0.068 0.032 0.079 H4 C4 #6 C3 5 20 20 0 116.348 2.408 0.001 0.001 0.101 C3 C4 #6 H5 20 20 5 0 116.655 2.715 0.068 0.036 0.079 H5 C4 #6 C3 5 20 20 0 116.655 2.715 0.003 0.002 0.101 C6 C4 #6 H4 20 20 5 0 116.212 2.272 0.036 0.016 0.079 H4 C4 #6 C6 5 20 20 0 116.212 2.272 0.001 0.001 0.101 C6 C4 #6 H5 20 20 5 0 116.158 2.218 0.036 0.016 0.079 H5 C4 #6 C6 5 20 20 0 116.158 2.218 0.003 0.002 0.101 H4 C4 #6 H5 5 20 5 0 108.807 -0.300 0.001 0.000 0.182 H5 C4 #6 H4 5 20 5 0 108.807 -0.300 0.003 0.000 0.182 C3 C5 #7 C6 20 20 20 4 80.656 -9.638 0.068 -0.463 0.283 C6 C5 #7 C3 20 20 20 4 80.656 -9.638 0.036 -0.248 0.283 C3 C5 #7 H6 20 20 5 0 116.652 2.712 0.068 0.036 0.079 H6 C5 #7 C3 5 20 20 0 116.652 2.712 0.003 0.002 0.101 C3 C5 #7 H7 20 20 5 0 116.348 2.408 0.068 0.032 0.079 H7 C5 #7 C3 5 20 20 0 116.348 2.408 0.002 0.001 0.101 C6 C5 #7 H6 20 20 5 0 116.162 2.222 0.036 0.016 0.079 H6 C5 #7 C6 5 20 20 0 116.162 2.222 0.003 0.002 0.101 C6 C5 #7 H7 20 20 5 0 116.217 2.277 0.036 0.016 0.079 H7 C5 #7 C6 5 20 20 0 116.217 2.277 0.002 0.001 0.101 H6 C5 #7 H7 5 20 5 0 108.801 -0.306 0.003 0.000 0.182 H7 C5 #7 H6 5 20 5 0 108.801 -0.306 0.002 0.000 0.182 C4 C6 #8 C5 20 20 20 4 84.175 -6.119 0.036 -0.158 0.283 C5 C6 #8 C4 20 20 20 4 84.175 -6.119 0.036 -0.157 0.283 C4 C6 #8 C7 20 20 1 0 105.928 -7.385 0.036 -0.003 0.004 C7 C6 #8 C4 1 20 20 0 105.928 -7.385 0.023 -0.075 0.179 C4 C6 #8 H8 20 20 5 0 118.260 4.320 0.036 0.031 0.079 H8 C6 #8 C4 5 20 20 0 118.260 4.320 -0.004 -0.004 0.101 C5 C6 #8 C7 20 20 1 0 105.928 -7.385 0.036 -0.003 0.004 C7 C6 #8 C5 1 20 20 0 105.928 -7.385 0.023 -0.075 0.179 C5 C6 #8 H8 20 20 5 0 118.264 4.324 0.036 0.031 0.079 H8 C6 #8 C5 5 20 20 0 118.264 4.324 -0.004 -0.004 0.101 C7 C6 #8 H8 1 20 5 0 118.652 4.595 0.023 0.076 0.290 H8 C6 #8 C7 5 20 1 0 118.652 4.595 -0.004 -0.004 0.098 N1 C7 #9 C6 10 1 20 0 97.782 -7.056 0.032 -0.170 0.300 C6 C7 #9 N1 20 1 10 0 97.782 -7.056 0.023 -0.121 0.300 N1 C7 #9 H9 10 1 5 0 110.406 2.760 0.032 0.058 0.261 H9 C7 #9 N1 5 1 10 0 110.406 2.760 0.000 0.000 0.043 N1 C7 #9 H10 10 1 5 0 110.410 2.764 0.032 0.058 0.261 H10 C7 #9 N1 5 1 10 0 110.410 2.764 0.000 0.000 0.043 C6 C7 #9 H9 20 1 5 0 113.170 2.170 0.023 0.040 0.327 H9 C7 #9 C6 5 1 20 0 113.170 2.170 0.000 0.000 0.069 C6 C7 #9 H10 20 1 5 0 113.170 2.170 0.023 0.040 0.327 H10 C7 #9 C6 5 1 20 0 113.170 2.170 0.000 0.000 0.069 H9 C7 #9 H10 5 1 5 0 111.172 2.336 0.000 0.000 0.115 H10 C7 #9 H9 5 1 5 0 111.172 2.336 0.000 0.000 0.115 C3 C8 #10 O2 20 3 7 0 121.735 -7.757 0.035 0.124 -0.181 O2 C8 #10 C3 7 3 20 0 121.735 -7.757 0.018 -0.305 0.865 C3 C8 #10 N2 20 3 10 0 118.702 3.489 0.035 0.093 0.300 N2 C8 #10 C3 10 3 20 0 118.702 3.489 0.004 0.009 0.300 O2 C8 #10 N2 7 3 10 0 119.563 -7.589 0.018 -0.266 0.771 N2 C8 #10 O2 10 3 7 0 119.563 -7.589 0.004 -0.024 0.353 C8 N2 #12 C9 3 10 1 0 122.386 2.786 0.004 0.008 0.340 C9 N2 #12 C8 1 10 3 0 122.386 2.786 0.002 0.000 -0.021 C8 N2 #12 H11 3 10 28 0 118.960 -1.317 0.004 -0.002 0.137 H11 N2 #12 C8 28 10 3 0 118.960 -1.317 0.005 -0.001 0.066 C9 N2 #12 H11 1 10 28 0 118.654 -1.412 0.002 -0.001 0.155 H11 N2 #12 C9 28 10 1 0 118.654 -1.412 0.005 0.001 -0.051 N2 C9 #13 H12 10 1 5 0 108.782 1.136 0.002 0.001 0.261 H12 C9 #13 N2 5 1 10 0 108.782 1.136 -0.001 0.000 0.043 N2 C9 #13 H13 10 1 5 0 109.327 1.681 0.002 0.002 0.261 H13 C9 #13 N2 5 1 10 0 109.327 1.681 0.000 0.000 0.043 N2 C9 #13 H14 10 1 5 0 109.326 1.680 0.002 0.002 0.261 H14 C9 #13 N2 5 1 10 0 109.326 1.680 0.000 0.000 0.043 H12 C9 #13 H13 5 1 5 0 109.973 1.137 -0.001 0.000 0.115 H13 C9 #13 H12 5 1 5 0 109.973 1.137 0.000 0.000 0.115 H12 C9 #13 H14 5 1 5 0 109.971 1.135 -0.001 0.000 0.115 H14 C9 #13 H12 5 1 5 0 109.971 1.135 0.000 0.000 0.115 H13 C9 #13 H14 5 1 5 0 109.443 0.607 0.000 0.000 0.115 H14 C9 #13 H13 5 1 5 0 109.443 0.607 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.9188 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 O1 N1 #4 1 3 7 10 0.000 0.000 0.129 C1 C2 N1 O1 #3 1 3 10 7 0.000 0.000 0.129 O1 C2 N1 C1 #1 7 3 10 1 0.000 0.000 0.129 C2 N1 C3 C7 #9 3 10 20 1 0.000 0.000 0.015 C2 N1 C7 C3 #5 3 10 1 20 0.000 0.000 0.015 C3 N1 C7 C2 #2 20 10 1 3 0.000 0.000 0.015 C3 C8 O2 N2 #12 20 3 7 10 0.000 0.000 0.129 C3 C8 N2 O2 #11 20 3 10 7 0.000 0.000 0.129 O2 C8 N2 C3 #5 7 3 10 20 0.000 0.000 0.129 C8 N2 C9 H11 #24 3 10 1 28 0.000 0.000 0.015 C8 N2 H11 C9 #13 3 10 28 1 0.000 0.000 0.015 C9 N2 H11 C8 #10 1 10 28 3 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N1 #4 C3 1 3 10 20 0 180.000 0.000 0.000 6.000 0.000 C1 C2 #2 N1 #4 C7 1 3 10 1 0 -0.001 1.353 0.831 6.061 0.522 C2 N1 #4 C3 #5 C4 3 10 20 20 0 137.697 0.000 0.000 0.000 0.000 C2 N1 #4 C3 #5 C5 3 10 20 20 0 -137.701 0.000 0.000 0.000 0.000 C2 N1 #4 C3 #5 C8 3 10 20 3 0 -0.004 0.000 0.000 0.000 0.000 C2 N1 #4 C7 #9 C6 3 10 1 20 0 -180.000 0.000 0.000 0.000 1.000 C2 N1 #4 C7 #9 H9 3 10 1 5 0 -61.670 -0.546 -2.334 1.517 -0.065 C2 N1 #4 C7 #9 H10 3 10 1 5 0 61.669 -0.546 -2.334 1.517 -0.065 O1 C2 #2 C1 #1 H1 7 3 1 5 0 0.003 0.967 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H2 7 3 1 5 0 -119.128 -0.597 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H3 7 3 1 5 0 119.133 -0.597 0.659 -1.407 0.308 O1 C2 #2 N1 #4 C3 7 3 10 20 0 0.001 0.000 0.000 6.000 0.000 O1 C2 #2 N1 #4 C7 7 3 10 1 0 -180.000 0.000 -0.491 6.218 0.000 N1 C2 #2 C1 #1 H1 10 3 1 5 0 -179.996 0.000 -0.687 1.244 0.136 N1 C2 #2 C1 #1 H2 10 3 1 5 0 60.873 0.439 -0.687 1.244 0.136 N1 C2 #2 C1 #1 H3 10 3 1 5 0 -60.867 0.438 -0.687 1.244 0.136 N1 C3 #5 C4 #6 C6 10 20 20 20 0 60.398 0.000 0.000 0.000 0.200 N1 C3 #5 C4 #6 H4 10 20 20 5 0 -54.310 0.004 0.000 0.000 0.200 N1 C3 #5 C4 #6 H5 10 20 20 5 0 175.061 0.003 0.000 0.000 0.200 N1 C3 #5 C5 #7 C6 10 20 20 20 0 -60.398 0.000 0.000 0.000 0.200 N1 C3 #5 C5 #7 H6 10 20 20 5 0 -175.067 0.003 0.000 0.000 0.200 N1 C3 #5 C5 #7 H7 10 20 20 5 0 54.318 0.004 0.000 0.000 0.200 N1 C3 #5 C8 #10 O2 10 20 3 7 0 179.998 0.000 0.000 0.400 0.400 N1 C3 #5 C8 #10 N2 10 20 3 10 0 0.003 -0.300 0.000 0.000 -0.300 N1 C7 #9 C6 #8 C4 10 1 20 20 5 44.188 0.057 0.000 0.000 0.350 N1 C7 #9 C6 #8 C5 10 1 20 20 5 -44.189 0.057 0.000 0.000 0.350 N1 C7 #9 C6 #8 H8 10 1 20 5 0 179.997 0.000 0.000 0.000 0.350 C3 N1 #4 C7 #9 C6 20 10 1 20 5 0.000 0.000 0.000 0.000 0.000 C3 N1 #4 C7 #9 H9 20 10 1 5 0 118.330 0.299 0.000 0.000 0.300 C3 N1 #4 C7 #9 H10 20 10 1 5 0 -118.331 0.299 0.000 0.000 0.300 C3 C4 #6 C6 #8 C5 20 20 20 20 4 41.525 0.000 0.000 0.000 0.000 C3 C4 #6 C6 #8 C7 20 20 20 1 5 -63.412 0.002 0.000 0.000 0.236 C3 C4 #6 C6 #8 H8 20 20 20 5 0 160.574 0.071 -0.057 0.000 0.307 C3 C5 #7 C6 #8 C4 20 20 20 20 4 -41.525 0.000 0.000 0.000 0.000 C3 C5 #7 C6 #8 C7 20 20 20 1 5 63.412 0.002 0.000 0.000 0.236 C3 C5 #7 C6 #8 H8 20 20 20 5 0 -160.570 0.071 -0.057 0.000 0.307 C3 C8 #10 N2 #12 C9 20 3 10 1 0 179.999 0.000 0.000 6.000 0.000 C3 C8 #10 N2 #12 H11 20 3 10 28 0 -0.002 0.000 0.000 6.000 0.000 C4 C3 #5 N1 #4 C7 20 20 10 1 5 -42.303 0.000 0.000 0.000 0.000 C4 C3 #5 C5 #7 C6 20 20 20 20 4 40.744 0.000 0.000 0.000 0.000 C4 C3 #5 C5 #7 H6 20 20 20 5 0 -73.926 0.003 -0.057 0.000 0.307 C4 C3 #5 C5 #7 H7 20 20 20 5 0 155.459 0.108 -0.057 0.000 0.307 C4 C3 #5 C8 #10 O2 20 20 3 7 0 46.864 0.000 0.000 0.000 0.000 C4 C3 #5 C8 #10 N2 20 20 3 10 0 -133.131 -0.266 0.000 0.000 -0.300 C4 C6 #8 C5 #7 H6 20 20 20 5 0 73.668 0.001 -0.057 0.000 0.307 C4 C6 #8 C5 #7 H7 20 20 20 5 0 -156.381 0.101 -0.057 0.000 0.307 C4 C6 #8 C7 #9 H9 20 20 1 5 0 -71.997 0.034 0.000 0.000 0.361 C4 C6 #8 C7 #9 H10 20 20 1 5 0 160.378 0.087 0.000 0.000 0.361 C5 C3 #5 N1 #4 C7 20 20 10 1 5 42.299 0.000 0.000 0.000 0.000 C5 C3 #5 C4 #6 C6 20 20 20 20 4 -40.741 0.000 0.000 0.000 0.000 C5 C3 #5 C4 #6 H4 20 20 20 5 0 -155.449 0.108 -0.057 0.000 0.307 C5 C3 #5 C4 #6 H5 20 20 20 5 0 73.923 0.003 -0.057 0.000 0.307 C5 C3 #5 C8 #10 O2 20 20 3 7 0 -46.873 0.000 0.000 0.000 0.000 C5 C3 #5 C8 #10 N2 20 20 3 10 0 133.132 -0.266 0.000 0.000 -0.300 C5 C6 #8 C4 #6 H4 20 20 20 5 0 156.379 0.101 -0.057 0.000 0.307 C5 C6 #8 C4 #6 H5 20 20 20 5 0 -73.669 0.001 -0.057 0.000 0.307 C5 C6 #8 C7 #9 H9 20 20 1 5 0 -160.375 0.087 0.000 0.000 0.361 C5 C6 #8 C7 #9 H10 20 20 1 5 0 72.001 0.034 0.000 0.000 0.361 C6 C4 #6 C3 #5 C8 20 20 20 3 0 -155.654 0.000 0.000 0.000 0.000 C6 C5 #7 C3 #5 C8 20 20 20 3 0 155.657 0.000 0.000 0.000 0.000 C7 N1 #4 C3 #5 C8 1 10 20 3 0 179.996 0.000 0.000 0.000 0.000 C7 C6 #8 C4 #6 H4 1 20 20 5 0 51.443 0.121 0.067 0.081 0.347 C7 C6 #8 C4 #6 H5 1 20 20 5 0 -178.606 0.001 0.067 0.081 0.347 C7 C6 #8 C5 #7 H6 1 20 20 5 0 178.604 0.001 0.067 0.081 0.347 C7 C6 #8 C5 #7 H7 1 20 20 5 0 -51.445 0.121 0.067 0.081 0.347 C8 C3 #5 C4 #6 H4 3 20 20 5 0 89.637 0.041 0.000 0.000 0.083 C8 C3 #5 C4 #6 H5 3 20 20 5 0 -40.991 0.019 0.000 0.000 0.083 C8 C3 #5 C5 #7 H6 3 20 20 5 0 40.988 0.019 0.000 0.000 0.083 C8 C3 #5 C5 #7 H7 3 20 20 5 0 -89.627 0.041 0.000 0.000 0.083 C8 N2 #12 C9 #13 H12 3 10 1 5 0 179.998 0.000 -2.334 1.517 -0.065 C8 N2 #12 C9 #13 H13 3 10 1 5 0 59.891 -0.617 -2.334 1.517 -0.065 C8 N2 #12 C9 #13 H14 3 10 1 5 0 -59.898 -0.617 -2.334 1.517 -0.065 O2 C8 #10 N2 #12 C9 7 3 10 1 0 0.004 -0.491 -0.491 6.218 0.000 O2 C8 #10 N2 #12 H11 7 3 10 28 0 -179.997 0.000 1.168 4.857 -0.341 H4 C4 #6 C6 #8 H8 5 20 20 5 0 -84.572 0.153 0.000 0.000 0.424 H5 C4 #6 C6 #8 H8 5 20 20 5 0 45.380 0.059 0.000 0.000 0.424 H6 C5 #7 C6 #8 H8 5 20 20 5 0 -45.378 0.059 0.000 0.000 0.424 H7 C5 #7 C6 #8 H8 5 20 20 5 0 84.573 0.153 0.000 0.000 0.424 H8 C6 #8 C7 #9 H9 5 20 1 5 0 63.811 0.003 0.000 0.000 0.344 H8 C6 #8 C7 #9 H10 5 20 1 5 0 -63.813 0.003 0.000 0.000 0.344 H11 N2 #12 C9 #13 H12 28 10 1 5 0 -0.001 -0.816 -0.982 -0.207 0.166 H11 N2 #12 C9 #13 H13 28 10 1 5 0 -120.108 -0.234 -0.982 -0.207 0.166 H11 N2 #12 C9 #13 H14 28 10 1 5 0 120.103 -0.234 -0.982 -0.207 0.166 TOTAL TORSION STRAIN ENERGY = -0.5933 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -26.624 15.968 39.579 -23.611 -40.756 -1.836 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 C1 #1 3.927 -0.068 0.070 -0.138 1.062 3.938 0.068 C3 #5 O1 #3 3.060 0.270 0.765 -0.496 -12.689 3.747 0.067 C4 #6 C2 #2 3.674 -0.047 0.174 -0.221 0.000 3.961 0.068 C4 #6 O1 #3 4.298 -0.043 0.011 -0.054 0.000 3.747 0.067 C5 #7 C2 #2 3.674 -0.047 0.174 -0.221 0.000 3.961 0.068 C5 #7 O1 #3 4.298 -0.043 0.011 -0.054 0.000 3.747 0.067 C6 #8 C1 #1 4.316 -0.054 0.021 -0.074 0.000 3.938 0.068 C6 #8 C2 #2 3.607 -0.031 0.219 -0.250 0.000 3.961 0.068 C7 #9 C1 #1 2.877 1.471 2.504 -1.033 1.558 3.938 0.068 C7 #9 O1 #3 3.653 -0.065 0.092 -0.157 -11.505 3.747 0.067 C8 #10 C2 #2 3.389 0.104 0.492 -0.389 23.779 3.984 0.068 C8 #10 O1 #3 3.225 0.088 0.454 -0.366 -33.346 3.776 0.066 C8 #10 C6 #8 3.522 0.000 0.292 -0.291 0.000 3.961 0.068 C8 #10 C7 #9 3.886 -0.067 0.087 -0.154 10.958 3.961 0.068 O2 #11 N1 #4 3.871 -0.066 0.041 -0.107 21.185 3.717 0.070 O2 #11 C4 #6 3.094 0.215 0.676 -0.462 0.000 3.747 0.067 O2 #11 C5 #7 3.094 0.215 0.676 -0.461 0.000 3.747 0.067 O2 #11 C6 #8 4.069 -0.055 0.023 -0.077 0.000 3.747 0.067 N2 #12 C2 #2 3.194 0.323 0.866 -0.543 -42.521 3.938 0.070 N2 #12 O1 #3 2.543 3.148 4.766 -1.619 53.298 3.717 0.070 N2 #12 N1 #4 3.158 0.329 0.887 -0.558 33.161 3.890 0.072 N2 #12 C4 #6 3.793 -0.067 0.104 -0.172 0.000 3.914 0.070 N2 #12 C5 #7 3.793 -0.067 0.104 -0.172 0.000 3.914 0.070 N2 #12 C7 #9 4.540 -0.043 0.010 -0.053 -15.851 3.914 0.070 C9 #13 C2 #2 4.511 -0.045 0.012 -0.058 12.432 3.961 0.068 C9 #13 O1 #3 3.645 -0.065 0.094 -0.159 -15.373 3.747 0.067 C9 #13 C3 #5 3.882 -0.068 0.081 -0.149 5.284 3.938 0.068 C9 #13 O2 #11 2.758 1.316 2.282 -0.966 -15.172 3.747 0.067 H1 #14 O1 #3 2.487 0.487 0.921 -0.434 0.000 3.280 0.036 H1 #14 N1 #4 3.356 -0.025 0.063 -0.088 0.000 3.563 0.030 H2 #15 O1 #3 3.082 -0.029 0.079 -0.109 0.000 3.280 0.036 H2 #15 N1 #4 2.746 0.319 0.641 -0.322 0.000 3.563 0.030 H2 #15 C7 #9 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H3 #16 O1 #3 3.082 -0.029 0.079 -0.109 0.000 3.280 0.036 H3 #16 N1 #4 2.745 0.319 0.641 -0.322 0.000 3.563 0.030 H3 #16 C7 #9 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H4 #17 C2 #2 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027 H4 #17 N1 #4 2.693 0.418 0.783 -0.365 0.000 3.563 0.030 H4 #17 C5 #7 3.120 0.021 0.163 -0.142 0.000 3.599 0.028 H4 #17 C7 #9 2.720 0.395 0.740 -0.345 0.000 3.599 0.028 H4 #17 C8 #10 3.248 -0.003 0.111 -0.114 0.000 3.633 0.027 H5 #18 N1 #4 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030 H5 #18 C5 #7 2.467 1.241 1.883 -0.642 0.000 3.599 0.028 H5 #18 C7 #9 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H5 #18 C8 #10 2.918 0.152 0.380 -0.228 0.000 3.633 0.027 H5 #18 O2 #11 2.872 0.015 0.187 -0.172 0.000 3.280 0.036 H6 #19 N1 #4 3.443 -0.028 0.046 -0.074 0.000 3.563 0.030 H6 #19 C4 #6 2.467 1.241 1.883 -0.642 0.000 3.599 0.028 H6 #19 C7 #9 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H6 #19 C8 #10 2.918 0.153 0.380 -0.228 0.000 3.633 0.027 H6 #19 O2 #11 2.872 0.015 0.187 -0.172 0.000 3.280 0.036 H6 #19 H5 #18 2.331 0.175 0.382 -0.207 0.000 2.970 0.022 H7 #20 C2 #2 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027 H7 #20 N1 #4 2.693 0.418 0.783 -0.364 0.000 3.563 0.030 H7 #20 C4 #6 3.121 0.021 0.163 -0.142 0.000 3.599 0.028 H7 #20 C7 #9 2.720 0.395 0.740 -0.344 0.000 3.599 0.028 H7 #20 C8 #10 3.248 -0.003 0.111 -0.114 0.000 3.633 0.027 H8 #21 N1 #4 3.296 -0.020 0.079 -0.099 0.000 3.563 0.030 H8 #21 C3 #5 3.090 0.031 0.183 -0.151 0.000 3.599 0.028 H8 #21 H4 #17 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H8 #21 H5 #18 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022 H8 #21 H6 #19 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022 H8 #21 H7 #20 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H9 #22 C1 #1 2.872 0.174 0.417 -0.243 0.000 3.599 0.028 H9 #22 C2 #2 2.856 0.218 0.479 -0.261 0.000 3.633 0.027 H9 #22 C3 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028 H9 #22 C4 #6 2.833 0.218 0.483 -0.265 0.000 3.599 0.028 H9 #22 C5 #7 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H9 #22 H2 #15 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H9 #22 H3 #16 3.008 -0.021 0.018 -0.040 0.000 2.970 0.022 H9 #22 H4 #17 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H9 #22 H8 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 H10 #23 C1 #1 2.872 0.174 0.417 -0.243 0.000 3.599 0.028 H10 #23 C2 #2 2.856 0.218 0.479 -0.261 0.000 3.633 0.027 H10 #23 C3 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028 H10 #23 C4 #6 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H10 #23 C5 #7 2.833 0.218 0.484 -0.265 0.000 3.599 0.028 H10 #23 H2 #15 3.008 -0.021 0.018 -0.040 0.000 2.970 0.022 H10 #23 H3 #16 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H10 #23 H7 #20 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H10 #23 H8 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 H11 #24 C2 #2 2.403 0.735 1.244 -0.508 28.499 3.299 0.033 H11 #24 O1 #3 1.559 1.663 2.347 -0.684 -43.524 2.443 0.019 H11 #24 C3 #5 2.662 0.148 0.403 -0.255 9.447 3.276 0.033 H12 #25 O1 #3 3.557 -0.030 0.013 -0.042 0.000 3.280 0.036 H12 #25 C8 #10 3.344 -0.017 0.078 -0.094 0.000 3.633 0.027 H12 #25 H11 #24 2.283 0.084 0.240 -0.156 0.000 2.792 0.021 H13 #26 C8 #10 2.763 0.355 0.678 -0.323 0.000 3.633 0.027 H13 #26 O2 #11 2.760 0.075 0.297 -0.222 0.000 3.280 0.036 H13 #26 H11 #24 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 H14 #27 C8 #10 2.763 0.355 0.678 -0.323 0.000 3.633 0.027 H14 #27 O2 #11 2.760 0.075 0.297 -0.222 0.000 3.280 0.036 H14 #27 H11 #24 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOGVIG01: 3-((2-(DIAMINOMETHYLENEAMINO)-1,3-THIAZOL-4-YL)METHYLTHIO)- 9909908411 MOL halgren O E = -281.8707 G = 5.76E-07 MMFF94S New Structure Name/Conformational Index: FOGVIG01 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 40 C1 #3 3 N3 #4 9 C2 #5 63 N4 #6 66 C3 #7 64 C4 #8 63 S1 #9 44 C5 #10 1 S2 #11 15 C6 #12 1 C7 #13 1 C8 #14 3 N5 #15 9 S3 #16 18 O1 #17 32 O2 #18 32 N6 #19 43 N7 #20 40 H1 #21 28 H2 #22 28 H3 #23 28 H4 #24 28 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 28 H13 #33 28 H14 #34 28 H15 #35 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=N N2 #2 NC=N C1 #3 CGD N3 #4 N=C C2 #5 C5A N4 #6 N5B C3 #7 C5B C4 #8 C5A S1 #9 STHI C5 #10 CR S2 #11 S C6 #12 CR C7 #13 CR C8 #14 C=N N5 #15 N=C S3 #16 SO2N O1 #17 O2S O2 #18 O2S N6 #19 NSO2 N7 #20 NC=N H1 #21 HNCN H2 #22 HNCN H3 #23 HNCN H4 #24 HNCN H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HNSO H13 #33 HNSO H14 #34 HNCN H15 #35 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.850 N2 #2 -0.850 C1 #3 0.550 N3 #4 -0.576 C2 #5 0.504 N4 #6 -0.565 C3 #7 0.046 C4 #8 -0.110 S1 #9 -0.080 C5 #10 0.411 S2 #11 -0.460 C6 #12 0.230 C7 #13 0.061 C8 #14 0.439 N5 #15 -0.638 S3 #16 1.626 O1 #17 -0.650 O2 #18 -0.650 N6 #19 -0.978 N7 #20 -0.850 H1 #21 0.400 H2 #22 0.400 H3 #23 0.400 H4 #24 0.400 H5 #25 0.150 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.420 H13 #33 0.420 H14 #34 0.400 H15 #35 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 S1 #9 0.000 C5 #10 0.000 S2 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 N5 #15 0.000 S3 #16 0.000 O1 #17 0.000 O2 #18 0.000 N6 #19 0.000 N7 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -281.87064 Bond Stretching 2.42105 Angle Bending 20.75137 Out-of-Plane Bending 1.15433 Stretch-Bend 0.53509 Bond Torsion Rotatable Bonds 11.09886 Ring Bonds 0.01541 Total Torsion 11.11426 Nonbonded vdW Repulsion 44.14741 vdW Attraction -30.44978 Net vdW 13.69763 Electrostatic -331.54438 RMS gradient = 3.19E-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 40 3 0 1.348 1.370 -0.022 0.212 6.110 N1 #1 H1 #21 40 28 0 1.011 1.018 -0.007 0.025 6.576 N1 #1 H2 #22 40 28 0 1.006 1.018 -0.012 0.069 6.576 N2 #2 C1 #3 40 3 0 1.349 1.370 -0.021 0.205 6.110 N2 #2 H3 #23 40 28 0 1.020 1.018 0.002 0.002 6.576 N2 #2 H4 #24 40 28 0 1.005 1.018 -0.013 0.077 6.576 C1 #3 N3 #4 3 9 0 1.292 1.290 0.002 0.002 10.077 N3 #4 C2 #5 9 63 1 1.359 1.345 0.014 0.088 6.824 C2 #5 N4 #6 63 66 0 1.322 1.313 0.009 0.045 8.326 C2 #5 S1 #9 63 44 0 1.732 1.717 0.015 0.054 3.589 N4 #6 C3 #7 66 64 0 1.389 1.369 0.020 0.121 4.456 C3 #7 C4 #8 64 63 0 1.380 1.377 0.003 0.006 7.118 C3 #7 C5 #10 64 1 0 1.495 1.469 0.026 0.216 4.518 C4 #8 S1 #9 63 44 0 1.709 1.717 -0.008 0.017 3.589 C4 #8 H5 #25 63 5 0 1.081 1.080 0.001 0.000 5.531 C5 #10 S2 #11 1 15 0 1.829 1.805 0.024 0.119 2.893 C5 #10 H6 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #10 H7 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 S2 #11 C6 #12 15 1 0 1.829 1.805 0.024 0.112 2.893 C6 #12 C7 #13 1 1 0 1.525 1.508 0.017 0.087 4.258 C6 #12 H8 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H9 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 C8 #14 1 3 0 1.524 1.492 0.032 0.291 4.190 C7 #13 H10 #30 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #13 H11 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #14 N5 #15 3 9 0 1.290 1.290 0.000 0.000 10.077 C8 #14 N7 #20 3 40 0 1.366 1.370 -0.004 0.007 6.110 N5 #15 S3 #16 9 18 0 1.603 1.626 -0.023 0.181 4.465 S3 #16 O1 #17 18 32 0 1.446 1.450 -0.004 0.012 10.748 S3 #16 O2 #18 18 32 0 1.447 1.450 -0.003 0.005 10.748 S3 #16 N6 #19 18 43 0 1.672 1.710 -0.038 0.369 3.301 N6 #19 H12 #32 43 28 0 1.019 1.028 -0.009 0.036 6.265 N6 #19 H13 #33 43 28 0 1.019 1.028 -0.009 0.036 6.265 N7 #20 H14 #34 40 28 0 1.019 1.018 0.001 0.000 6.576 N7 #20 H15 #35 40 28 0 1.014 1.018 -0.004 0.009 6.576 TOTAL BOND STRAIN ENERGY = 2.4211 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 3 40 28 0 117.492 114.808 2.684 0.109 0.700 C1 N1 #1 H2 3 40 28 0 121.915 114.808 7.107 0.737 0.700 H1 N1 #1 H2 28 40 28 0 118.637 109.160 9.477 1.030 0.560 C1 N2 #2 H3 3 40 28 0 116.528 114.808 1.720 0.045 0.700 C1 N2 #2 H4 3 40 28 0 122.526 114.808 7.718 0.865 0.700 H3 N2 #2 H4 28 40 28 0 117.541 109.160 8.381 0.812 0.560 N1 C1 #3 N2 40 3 40 0 110.892 117.002 -6.110 0.978 1.146 N1 C1 #3 N3 40 3 9 0 119.691 128.078 -8.387 1.378 0.844 N2 C1 #3 N3 40 3 9 0 129.414 128.078 1.336 0.033 0.844 C1 N3 #4 C2 3 9 63 1 118.662 109.989 8.673 1.932 1.247 N3 C2 #5 N4 9 63 66 1 128.773 133.020 -4.247 0.371 0.912 N3 C2 #5 S1 9 63 44 1 117.581 124.598 -7.017 1.091 0.963 N4 C2 #5 S1 66 63 44 0 113.645 114.516 -0.871 0.014 0.854 C2 N4 #6 C3 63 66 64 0 111.484 103.779 7.705 1.485 1.206 N4 C3 #7 C4 66 64 63 0 114.230 111.621 2.609 0.152 1.038 N4 C3 #7 C5 66 64 1 0 119.588 120.685 -1.097 0.025 0.952 C4 C3 #7 C5 63 64 1 0 126.172 128.041 -1.869 0.060 0.776 C3 C4 #8 S1 64 63 44 0 110.299 108.480 1.819 0.061 0.853 C3 C4 #8 H5 64 63 5 0 128.518 131.721 -3.203 0.133 0.577 S1 C4 #8 H5 44 63 5 0 121.182 126.141 -4.959 0.219 0.393 C2 S1 #9 C4 63 44 63 0 90.324 88.495 1.829 0.142 1.962 C3 C5 #10 S2 64 1 15 0 113.186 110.703 2.483 0.141 1.059 C3 C5 #10 H6 64 1 5 0 111.315 110.457 0.858 0.010 0.622 C3 C5 #10 H7 64 1 5 0 108.523 110.457 -1.934 0.052 0.622 S2 C5 #10 H6 15 1 5 0 109.369 109.609 -0.240 0.001 0.576 S2 C5 #10 H7 15 1 5 0 107.298 109.609 -2.311 0.069 0.576 H6 C5 #10 H7 5 1 5 0 106.871 108.836 -1.965 0.044 0.516 C5 S2 #11 C6 1 15 1 0 100.447 97.335 3.112 0.343 1.654 S2 C6 #12 C7 15 1 1 0 112.437 107.397 5.040 0.399 0.743 S2 C6 #12 H8 15 1 5 0 106.296 109.609 -3.313 0.142 0.576 S2 C6 #12 H9 15 1 5 0 111.140 109.609 1.531 0.029 0.576 C7 C6 #12 H8 1 1 5 0 108.379 110.549 -2.170 0.067 0.636 C7 C6 #12 H9 1 1 5 0 111.478 110.549 0.929 0.012 0.636 H8 C6 #12 H9 5 1 5 0 106.771 108.836 -2.065 0.049 0.516 C6 C7 #13 C8 1 1 3 0 112.410 107.517 4.893 0.394 0.777 C6 C7 #13 H10 1 1 5 0 108.765 110.549 -1.784 0.045 0.636 C6 C7 #13 H11 1 1 5 0 111.220 110.549 0.671 0.006 0.636 C8 C7 #13 H10 3 1 5 0 107.195 108.385 -1.190 0.020 0.650 C8 C7 #13 H11 3 1 5 0 110.387 108.385 2.002 0.056 0.650 H10 C7 #13 H11 5 1 5 0 106.598 108.836 -2.238 0.058 0.516 C7 C8 #14 N5 1 3 9 0 115.757 119.788 -4.031 0.358 0.978 C7 C8 #14 N7 1 3 40 0 116.080 118.457 -2.377 0.123 0.979 N5 C8 #14 N7 9 3 40 0 128.163 128.078 0.085 0.000 0.844 C8 N5 #15 S3 3 9 18 0 122.073 114.743 7.330 1.347 1.205 N5 S3 #16 O1 9 18 32 0 108.799 109.945 -1.146 0.046 1.583 N5 S3 #16 O2 9 18 32 0 110.911 109.945 0.966 0.032 1.583 N5 S3 #16 N6 9 18 43 0 107.120 109.227 -2.107 0.131 1.323 O1 S3 #16 O2 32 18 32 0 120.183 120.924 -0.741 0.019 1.569 O1 S3 #16 N6 32 18 43 0 104.247 108.548 -4.301 0.655 1.569 O2 S3 #16 N6 32 18 43 0 104.568 108.548 -3.980 0.560 1.569 S3 N6 #19 H12 18 43 28 0 108.771 116.881 -8.110 0.957 0.628 S3 N6 #19 H13 18 43 28 0 108.684 116.881 -8.197 0.978 0.628 H12 N6 #19 H13 28 43 28 0 112.798 112.596 0.202 0.000 0.477 C8 N7 #20 H14 3 40 28 0 120.618 114.808 5.810 0.497 0.700 C8 N7 #20 H15 3 40 28 0 122.043 114.808 7.235 0.763 0.700 H14 N7 #20 H15 28 40 28 0 116.802 109.160 7.642 0.679 0.560 TOTAL ANGLE STRAIN ENERGY = 20.7514 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 3 40 28 0 117.492 2.684 -0.022 -0.033 0.228 H1 N1 #1 C1 28 40 3 0 117.492 2.684 -0.007 -0.005 0.104 C1 N1 #1 H2 3 40 28 0 121.915 7.107 -0.022 -0.088 0.228 H2 N1 #1 C1 28 40 3 0 121.915 7.107 -0.012 -0.022 0.104 H1 N1 #1 H2 28 40 28 0 118.637 9.477 -0.007 -0.016 0.094 H2 N1 #1 H1 28 40 28 0 118.637 9.477 -0.012 -0.027 0.094 C1 N2 #2 H3 3 40 28 0 116.528 1.720 -0.021 -0.021 0.228 H3 N2 #2 C1 28 40 3 0 116.528 1.720 0.002 0.001 0.104 C1 N2 #2 H4 3 40 28 0 122.526 7.718 -0.021 -0.093 0.228 H4 N2 #2 C1 28 40 3 0 122.526 7.718 -0.013 -0.025 0.104 H3 N2 #2 H4 28 40 28 0 117.541 8.381 0.002 0.004 0.094 H4 N2 #2 H3 28 40 28 0 117.541 8.381 -0.013 -0.025 0.094 N1 C1 #3 N2 40 3 40 0 110.892 -6.110 -0.022 0.159 0.482 N2 C1 #3 N1 40 3 40 0 110.892 -6.110 -0.021 0.156 0.482 N1 C1 #3 N3 40 3 9 0 119.691 -8.387 -0.022 0.118 0.260 N3 C1 #3 N1 9 3 40 0 119.691 -8.387 0.002 -0.025 0.680 N2 C1 #3 N3 40 3 9 0 129.414 1.336 -0.021 -0.018 0.260 N3 C1 #3 N2 9 3 40 0 129.414 1.336 0.002 0.004 0.680 C1 N3 #4 C2 3 9 63 2 118.662 8.673 0.002 0.011 0.300 C2 N3 #4 C1 63 9 3 2 118.662 8.673 0.014 0.089 0.300 N3 C2 #5 N4 9 63 66 1 128.773 -4.247 0.014 -0.043 0.300 N4 C2 #5 N3 66 63 9 1 128.773 -4.247 0.009 -0.028 0.300 N3 C2 #5 S1 9 63 44 1 117.581 -7.017 0.014 -0.072 0.300 S1 C2 #5 N3 44 63 9 1 117.581 -7.017 0.015 -0.129 0.500 N4 C2 #5 S1 66 63 44 0 113.645 -0.871 0.009 -0.007 0.365 S1 C2 #5 N4 44 63 66 0 113.645 -0.871 0.015 -0.017 0.542 C2 N4 #6 C3 63 66 64 0 111.484 7.705 0.009 0.036 0.213 C3 N4 #6 C2 64 66 63 0 111.484 7.705 0.020 -0.066 -0.173 N4 C3 #7 C4 66 64 63 0 114.230 2.609 0.020 0.010 0.078 C4 C3 #7 N4 63 64 66 0 114.230 2.609 0.003 0.004 0.171 N4 C3 #7 C5 66 64 1 0 119.588 -1.097 0.020 -0.016 0.300 C5 C3 #7 N4 1 64 66 0 119.588 -1.097 0.026 -0.022 0.300 C4 C3 #7 C5 63 64 1 0 126.172 -1.869 0.003 -0.005 0.300 C5 C3 #7 C4 1 64 63 0 126.172 -1.869 0.026 -0.037 0.300 C3 C4 #8 S1 64 63 44 0 110.299 1.819 0.003 0.007 0.426 S1 C4 #8 C3 44 63 64 0 110.299 1.819 -0.008 -0.022 0.581 C3 C4 #8 H5 64 63 5 0 128.518 -3.203 0.003 -0.010 0.370 H5 C4 #8 C3 5 63 64 0 128.518 -3.203 0.001 0.000 0.055 S1 C4 #8 H5 44 63 5 0 121.182 -4.959 -0.008 0.045 0.446 H5 C4 #8 S1 5 63 44 0 121.182 -4.959 0.001 0.000 -0.015 C2 S1 #9 C4 63 44 63 0 90.324 1.829 0.015 0.040 0.591 C4 S1 #9 C2 63 44 63 0 90.324 1.829 -0.008 -0.022 0.591 C3 C5 #10 S2 64 1 15 0 113.186 2.483 0.026 0.050 0.300 S2 C5 #10 C3 15 1 64 0 113.186 2.483 0.024 0.076 0.500 C3 C5 #10 H6 64 1 5 0 111.315 0.858 0.026 0.017 0.300 H6 C5 #10 C3 5 1 64 0 111.315 0.858 0.000 0.000 0.100 C3 C5 #10 H7 64 1 5 0 108.523 -1.934 0.026 -0.039 0.300 H7 C5 #10 C3 5 1 64 0 108.523 -1.934 0.002 -0.001 0.100 S2 C5 #10 H6 15 1 5 0 109.369 -0.240 0.024 -0.004 0.255 H6 C5 #10 S2 5 1 15 0 109.369 -0.240 0.000 0.000 0.018 S2 C5 #10 H7 15 1 5 0 107.298 -2.311 0.024 -0.036 0.255 H7 C5 #10 S2 5 1 15 0 107.298 -2.311 0.002 0.000 0.018 H6 C5 #10 H7 5 1 5 0 106.871 -1.965 0.000 0.000 0.115 H7 C5 #10 H6 5 1 5 0 106.871 -1.965 0.002 -0.001 0.115 C5 S2 #11 C6 1 15 1 0 100.447 3.112 0.024 0.024 0.125 C6 S2 #11 C5 1 15 1 0 100.447 3.112 0.024 0.023 0.125 S2 C6 #12 C7 15 1 1 0 112.437 5.040 0.024 0.065 0.217 C7 C6 #12 S2 1 1 15 0 112.437 5.040 0.017 0.030 0.139 S2 C6 #12 H8 15 1 5 0 106.296 -3.313 0.024 -0.050 0.255 H8 C6 #12 S2 5 1 15 0 106.296 -3.313 0.002 0.000 0.018 S2 C6 #12 H9 15 1 5 0 111.140 1.531 0.024 0.023 0.255 H9 C6 #12 S2 5 1 15 0 111.140 1.531 0.000 0.000 0.018 C7 C6 #12 H8 1 1 5 0 108.379 -2.170 0.017 -0.021 0.227 H8 C6 #12 C7 5 1 1 0 108.379 -2.170 0.002 -0.001 0.070 C7 C6 #12 H9 1 1 5 0 111.478 0.929 0.017 0.009 0.227 H9 C6 #12 C7 5 1 1 0 111.478 0.929 0.000 0.000 0.070 H8 C6 #12 H9 5 1 5 0 106.771 -2.065 0.002 -0.001 0.115 H9 C6 #12 H8 5 1 5 0 106.771 -2.065 0.000 0.000 0.115 C6 C7 #13 C8 1 1 3 0 112.410 4.893 0.017 0.045 0.211 C8 C7 #13 C6 3 1 1 0 112.410 4.893 0.032 0.036 0.092 C6 C7 #13 H10 1 1 5 0 108.765 -1.784 0.017 -0.017 0.227 H10 C7 #13 C6 5 1 1 0 108.765 -1.784 0.005 -0.001 0.070 C6 C7 #13 H11 1 1 5 0 111.220 0.671 0.017 0.007 0.227 H11 C7 #13 C6 5 1 1 0 111.220 0.671 0.003 0.000 0.070 C8 C7 #13 H10 3 1 5 0 107.195 -1.190 0.032 -0.015 0.157 H10 C7 #13 C8 5 1 3 0 107.195 -1.190 0.005 -0.002 0.115 C8 C7 #13 H11 3 1 5 0 110.387 2.002 0.032 0.025 0.157 H11 C7 #13 C8 5 1 3 0 110.387 2.002 0.003 0.002 0.115 H10 C7 #13 H11 5 1 5 0 106.598 -2.238 0.005 -0.003 0.115 H11 C7 #13 H10 5 1 5 0 106.598 -2.238 0.003 -0.002 0.115 C7 C8 #14 N5 1 3 9 0 115.757 -4.031 0.032 -0.097 0.300 N5 C8 #14 C7 9 3 1 0 115.757 -4.031 0.000 0.001 0.300 C7 C8 #14 N7 1 3 40 0 116.080 -2.377 0.032 -0.057 0.300 N7 C8 #14 C7 40 3 1 0 116.080 -2.377 -0.004 0.007 0.300 N5 C8 #14 N7 9 3 40 0 128.163 0.085 0.000 0.000 0.680 N7 C8 #14 N5 40 3 9 0 128.163 0.085 -0.004 0.000 0.260 C8 N5 #15 S3 3 9 18 0 122.073 7.330 0.000 -0.001 0.300 S3 N5 #15 C8 18 9 3 0 122.073 7.330 -0.023 -0.214 0.500 N5 S3 #16 O1 9 18 32 0 108.799 -1.146 -0.023 0.020 0.300 O1 S3 #16 N5 32 18 9 0 108.799 -1.146 -0.004 0.003 0.300 N5 S3 #16 O2 9 18 32 0 110.911 0.966 -0.023 -0.017 0.300 O2 S3 #16 N5 32 18 9 0 110.911 0.966 -0.003 -0.002 0.300 N5 S3 #16 N6 9 18 43 0 107.120 -2.107 -0.023 0.037 0.300 N6 S3 #16 N5 43 18 9 0 107.120 -2.107 -0.038 0.060 0.300 O1 S3 #16 O2 32 18 32 0 120.183 -0.741 -0.004 0.003 0.404 O2 S3 #16 O1 32 18 32 0 120.183 -0.741 -0.003 0.002 0.404 O1 S3 #16 N6 32 18 43 0 104.247 -4.301 -0.004 0.016 0.384 N6 S3 #16 O1 43 18 32 0 104.247 -4.301 -0.038 0.115 0.281 O2 S3 #16 N6 32 18 43 0 104.568 -3.980 -0.003 0.010 0.384 N6 S3 #16 O2 43 18 32 0 104.568 -3.980 -0.038 0.107 0.281 S3 N6 #19 H12 18 43 28 0 108.771 -8.110 -0.038 0.271 0.350 H12 N6 #19 S3 28 43 18 0 108.771 -8.110 -0.009 0.009 0.050 S3 N6 #19 H13 18 43 28 0 108.684 -8.197 -0.038 0.273 0.350 H13 N6 #19 S3 28 43 18 0 108.684 -8.197 -0.009 0.009 0.050 H12 N6 #19 H13 28 43 28 0 112.798 0.202 -0.009 -0.001 0.150 H13 N6 #19 H12 28 43 28 0 112.798 0.202 -0.009 -0.001 0.150 C8 N7 #20 H14 3 40 28 0 120.618 5.810 -0.004 -0.013 0.228 H14 N7 #20 C8 28 40 3 0 120.618 5.810 0.001 0.001 0.104 C8 N7 #20 H15 3 40 28 0 122.043 7.235 -0.004 -0.016 0.228 H15 N7 #20 C8 28 40 3 0 122.043 7.235 -0.004 -0.008 0.104 H14 N7 #20 H15 28 40 28 0 116.802 7.642 0.001 0.001 0.094 H15 N7 #20 H14 28 40 28 0 116.802 7.642 -0.004 -0.008 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5351 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 H2 #22 3 40 28 28 13.650 0.123 0.030 C1 N1 H2 H1 #21 3 40 28 28 -14.278 0.134 0.030 H1 N1 H2 C1 #3 28 40 28 3 13.799 0.125 0.030 C1 N2 H3 H4 #24 3 40 28 28 17.889 0.210 0.030 C1 N2 H4 H3 #23 3 40 28 28 -19.024 0.238 0.030 H3 N2 H4 C1 #3 28 40 28 3 18.057 0.214 0.030 N1 C1 N2 N3 #4 40 3 40 9 0.533 0.000 0.057 N1 C1 N3 N2 #2 40 3 9 40 -0.573 0.000 0.057 N2 C1 N3 N1 #1 40 3 9 40 0.645 0.001 0.057 N3 C2 N4 S1 #9 9 63 66 44 -0.381 0.000 0.050 N3 C2 S1 N4 #6 9 63 44 66 0.335 0.000 0.050 N4 C2 S1 N3 #4 66 63 44 9 -0.324 0.000 0.050 N4 C3 C4 C5 #10 66 64 63 1 0.969 0.001 0.040 N4 C3 C5 C4 #8 66 64 1 63 -1.016 0.001 0.040 C4 C3 C5 N4 #6 63 64 1 66 1.094 0.001 0.040 C3 C4 S1 H5 #25 64 63 44 5 -0.057 0.000 0.014 C3 C4 H5 S1 #9 64 63 5 44 0.069 0.000 0.014 S1 C4 H5 C3 #7 44 63 5 64 -0.063 0.000 0.014 C7 C8 N5 N7 #20 1 3 9 40 0.093 0.000 0.130 C7 C8 N7 N5 #15 1 3 40 9 -0.094 0.000 0.130 N5 C8 N7 C7 #13 9 3 40 1 0.107 0.000 0.130 S3 N6 H12 H13 #33 18 43 28 28 -52.472 0.000 0.000 S3 N6 H13 H12 #32 18 43 28 28 52.434 0.000 0.000 H12 N6 H13 S3 #16 28 43 28 18 -54.539 0.000 0.000 C8 N7 H14 H15 #35 3 40 28 28 -7.345 0.035 0.030 C8 N7 H15 H14 #34 3 40 28 28 7.458 0.037 0.030 H14 N7 H15 C8 #14 28 40 28 3 -7.080 0.033 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.1543 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 N2 #2 H3 40 3 40 28 0 177.888 0.007 0.508 2.985 0.809 N1 C1 #3 N2 #2 H4 40 3 40 28 0 19.254 1.439 0.508 2.985 0.809 N1 C1 #3 N3 #4 C2 40 3 9 63 0 179.916 0.000 0.000 16.000 0.000 N2 C1 #3 N1 #1 H1 40 3 40 28 0 178.674 0.003 0.508 2.985 0.809 N2 C1 #3 N1 #1 H2 40 3 40 28 0 14.816 1.388 0.508 2.985 0.809 N2 C1 #3 N3 #4 C2 40 3 9 63 0 0.658 0.002 0.000 16.000 0.000 C1 N3 #4 C2 #5 N4 3 9 63 66 1 10.400 0.059 0.000 1.800 0.000 C1 N3 #4 C2 #5 S1 3 9 63 44 1 -170.029 0.054 0.000 1.800 0.000 N3 C1 #3 N1 #1 H1 9 3 40 28 0 -0.712 0.755 1.045 3.785 -0.291 N3 C1 #3 N1 #1 H2 9 3 40 28 0 -164.570 0.242 1.045 3.785 -0.291 N3 C1 #3 N2 #2 H3 9 3 40 28 0 -2.802 0.764 1.045 3.785 -0.291 N3 C1 #3 N2 #2 H4 9 3 40 28 0 -161.435 0.347 1.045 3.785 -0.291 N3 C2 #5 N4 #6 C3 9 63 66 64 0 -179.124 0.002 0.000 7.000 0.000 N3 C2 #5 S1 #9 C4 9 63 44 63 0 179.730 0.000 0.000 7.000 0.000 C2 N4 #6 C3 #7 C4 63 66 64 63 0 -1.477 0.005 0.000 7.000 0.000 C2 N4 #6 C3 #7 C5 63 66 64 1 0 179.637 0.000 0.000 7.000 0.000 C2 S1 #9 C4 #8 C3 63 44 63 64 0 -0.212 0.000 0.000 7.000 0.000 C2 S1 #9 C4 #8 H5 63 44 63 5 0 179.856 0.000 0.000 7.000 0.000 N4 C2 #5 S1 #9 C4 66 63 44 63 0 -0.635 0.001 0.000 7.000 0.000 N4 C3 #7 C4 #8 S1 66 64 63 44 0 0.987 0.002 0.000 7.000 0.000 N4 C3 #7 C4 #8 H5 66 64 63 5 0 -179.087 0.002 0.000 7.000 0.000 N4 C3 #7 C5 #10 S2 66 64 1 15 0 -54.120 0.000 0.000 0.000 0.000 N4 C3 #7 C5 #10 H6 66 64 1 5 0 -177.791 0.000 0.000 0.000 0.000 N4 C3 #7 C5 #10 H7 66 64 1 5 0 64.869 0.000 0.000 0.000 0.000 C3 N4 #6 C2 #5 S1 64 66 63 44 0 1.291 0.004 0.000 7.000 0.000 C3 C5 #10 S2 #11 C6 64 1 15 1 0 -65.454 0.008 0.000 0.000 0.400 C4 C3 #7 C5 #10 S2 63 64 1 15 0 127.138 0.000 0.000 0.000 0.000 C4 C3 #7 C5 #10 H6 63 64 1 5 0 3.468 0.000 0.000 0.000 0.000 C4 C3 #7 C5 #10 H7 63 64 1 5 0 -113.872 0.000 0.000 0.000 0.000 S1 C4 #8 C3 #7 C5 44 63 64 1 0 179.787 0.000 0.000 7.000 0.000 C5 C3 #7 C4 #8 H5 1 64 63 5 0 -0.287 0.000 0.000 7.000 0.000 C5 S2 #11 C6 #12 C7 1 15 1 1 0 -99.584 0.024 -1.047 0.170 0.398 C5 S2 #11 C6 #12 H8 1 15 1 5 0 141.983 0.348 1.143 -0.231 0.447 C5 S2 #11 C6 #12 H9 1 15 1 5 0 26.175 1.307 1.143 -0.231 0.447 S2 C6 #12 C7 #13 C8 15 1 1 3 0 72.574 0.031 0.000 0.000 0.300 S2 C6 #12 C7 #13 H10 15 1 1 5 0 -168.883 0.017 1.142 -0.644 0.367 S2 C6 #12 C7 #13 H11 15 1 1 5 0 -51.782 0.543 1.142 -0.644 0.367 C6 S2 #11 C5 #10 H6 1 15 1 5 0 59.278 0.693 1.143 -0.231 0.447 C6 S2 #11 C5 #10 H7 1 15 1 5 0 174.852 0.009 1.143 -0.231 0.447 C6 C7 #13 C8 #14 N5 1 1 3 9 0 71.582 0.387 0.000 0.400 0.300 C6 C7 #13 C8 #14 N7 1 1 3 40 0 -108.314 0.633 0.000 0.400 0.300 C7 C8 #14 N5 #15 S3 1 3 9 18 0 -176.157 0.072 0.000 16.000 0.000 C7 C8 #14 N7 #20 H14 1 3 40 28 0 -169.401 0.132 0.000 3.900 0.000 C7 C8 #14 N7 #20 H15 1 3 40 28 0 1.924 0.004 0.000 3.900 0.000 C8 C7 #13 C6 #12 H8 3 1 1 5 0 -170.226 0.000 -0.256 0.058 0.000 C8 C7 #13 C6 #12 H9 3 1 1 5 0 -53.002 -0.168 -0.256 0.058 0.000 C8 N5 #15 S3 #16 O1 3 9 18 32 0 95.534 0.000 0.000 0.000 0.000 C8 N5 #15 S3 #16 O2 3 9 18 32 0 -38.782 0.000 0.000 0.000 0.000 C8 N5 #15 S3 #16 N6 3 9 18 43 0 -152.325 0.000 0.000 0.000 0.000 N5 C8 #14 C7 #13 H10 9 3 1 5 0 -47.880 0.249 0.000 0.400 0.300 N5 C8 #14 C7 #13 H11 9 3 1 5 0 -163.603 0.084 0.000 0.400 0.300 N5 C8 #14 N7 #20 H14 9 3 40 28 0 10.718 0.898 1.045 3.785 -0.291 N5 C8 #14 N7 #20 H15 9 3 40 28 0 -177.957 0.004 1.045 3.785 -0.291 N5 S3 #16 N6 #19 H12 9 18 43 28 0 125.644 0.342 0.000 0.000 0.350 N5 S3 #16 N6 #19 H13 9 18 43 28 0 -111.198 0.332 0.000 0.000 0.350 S3 N5 #15 C8 #14 N7 18 9 3 40 0 3.725 0.068 0.000 16.000 0.000 O1 S3 #16 N6 #19 H12 32 18 43 28 0 -119.135 0.396 0.528 0.342 0.000 O1 S3 #16 N6 #19 H13 32 18 43 28 0 4.023 0.529 0.528 0.342 0.000 O2 S3 #16 N6 #19 H12 32 18 43 28 0 7.875 0.532 0.528 0.342 0.000 O2 S3 #16 N6 #19 H13 32 18 43 28 0 131.032 0.285 0.528 0.342 0.000 N7 C8 #14 C7 #13 H10 40 3 1 5 0 132.224 0.490 0.000 0.400 0.300 N7 C8 #14 C7 #13 H11 40 3 1 5 0 16.501 0.280 0.000 0.400 0.300 H8 C6 #12 C7 #13 H10 5 1 1 5 0 -51.683 -0.609 0.284 -1.386 0.314 H8 C6 #12 C7 #13 H11 5 1 1 5 0 65.418 -0.939 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H10 5 1 1 5 0 65.542 -0.941 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H11 5 1 1 5 0 -177.358 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.1143 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -306.748 13.698 44.147 -30.450 -331.544 11.099 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 3.522 0.046 0.386 -0.340 -29.875 4.055 0.068 C2 #5 N2 #2 2.804 2.738 4.207 -1.469 -37.394 4.055 0.068 N4 #6 N1 #1 4.161 -0.054 0.019 -0.073 37.893 3.767 0.070 N4 #6 N2 #2 2.687 2.018 3.266 -1.248 58.298 3.767 0.070 N4 #6 C1 #3 2.815 1.314 2.281 -0.967 -27.032 3.823 0.067 C3 #7 N2 #2 4.040 -0.068 0.071 -0.139 -3.188 4.055 0.068 C3 #7 C1 #3 4.166 -0.066 0.054 -0.120 2.002 4.095 0.067 C3 #7 N3 #4 3.566 0.002 0.289 -0.287 -1.833 4.015 0.066 C4 #8 C1 #3 4.691 -0.043 0.011 -0.055 -4.237 4.095 0.067 C4 #8 N3 #4 3.756 -0.051 0.154 -0.205 4.147 4.015 0.066 S1 #9 N1 #1 4.923 -0.072 0.014 -0.086 4.541 4.162 0.130 S1 #9 N2 #2 4.520 -0.107 0.045 -0.151 4.941 4.162 0.130 S1 #9 C1 #3 3.846 -0.071 0.387 -0.458 -2.812 4.198 0.129 C5 #10 C2 #5 3.636 -0.005 0.274 -0.280 13.998 4.075 0.067 C5 #10 S1 #9 4.006 -0.119 0.219 -0.338 -2.019 4.180 0.128 S2 #11 N2 #2 4.678 -0.092 0.028 -0.121 27.461 4.162 0.130 S2 #11 C2 #5 4.423 -0.128 0.089 -0.218 -17.216 4.286 0.134 S2 #11 N4 #6 3.213 0.888 1.985 -1.098 19.846 4.075 0.118 S2 #11 C4 #8 3.939 -0.079 0.385 -0.464 3.159 4.286 0.134 S2 #11 S1 #9 5.140 -0.152 0.032 -0.184 2.354 4.369 0.268 C6 #12 N4 #6 3.848 -0.067 0.056 -0.123 -11.075 3.795 0.067 C6 #12 C3 #7 3.261 0.394 0.960 -0.566 0.799 4.075 0.067 C6 #12 C4 #8 3.925 -0.063 0.107 -0.170 -2.114 4.075 0.067 C6 #12 S1 #9 5.038 -0.064 0.011 -0.075 -1.201 4.180 0.128 C7 #13 C3 #7 4.426 -0.055 0.023 -0.077 0.209 4.075 0.067 C7 #13 C5 #10 3.687 -0.053 0.156 -0.209 1.671 3.938 0.068 C8 #14 C3 #7 4.403 -0.057 0.026 -0.083 1.513 4.095 0.067 C8 #14 C4 #8 4.653 -0.045 0.013 -0.058 -3.410 4.095 0.067 C8 #14 C5 #10 3.551 -0.012 0.265 -0.276 16.640 3.961 0.068 C8 #14 S2 #11 3.358 0.769 1.870 -1.102 -14.756 4.198 0.129 N5 #15 C3 #7 4.377 -0.054 0.022 -0.075 -2.211 4.015 0.066 N5 #15 C4 #8 4.232 -0.060 0.034 -0.094 5.443 4.015 0.066 N5 #15 C5 #10 3.891 -0.069 0.064 -0.133 -22.096 3.867 0.069 N5 #15 S2 #11 4.121 -0.126 0.128 -0.254 23.366 4.127 0.126 N5 #15 C6 #12 3.068 0.475 1.098 -0.623 -11.723 3.867 0.069 S3 #16 C4 #8 4.579 -0.098 0.032 -0.129 -12.831 4.100 0.133 S3 #16 C5 #10 4.551 -0.087 0.022 -0.109 48.228 3.968 0.135 S3 #16 S2 #11 5.255 -0.105 0.014 -0.119 -46.823 4.203 0.258 S3 #16 C6 #12 4.524 -0.089 0.024 -0.114 27.149 3.968 0.135 S3 #16 C7 #13 3.912 -0.134 0.161 -0.295 6.234 3.968 0.135 O1 #17 C3 #7 4.230 -0.056 0.027 -0.083 -2.330 3.955 0.064 O1 #17 C4 #8 3.640 -0.039 0.182 -0.221 6.435 3.955 0.064 O1 #17 C5 #10 3.987 -0.063 0.036 -0.100 -21.974 3.795 0.069 O1 #17 C8 #14 3.307 0.056 0.406 -0.351 -21.167 3.823 0.068 O2 #18 C8 #14 2.930 0.792 1.559 -0.766 -23.852 3.823 0.068 N6 #19 C8 #14 3.817 -0.067 0.104 -0.171 -27.652 3.938 0.070 N7 #20 C5 #10 3.820 -0.069 0.095 -0.164 -29.979 3.914 0.070 N7 #20 S2 #11 3.662 0.037 0.636 -0.599 34.981 4.162 0.130 N7 #20 C6 #12 3.450 0.016 0.334 -0.318 -13.911 3.914 0.070 N7 #20 S3 #16 2.999 1.795 3.430 -1.634 -112.880 3.945 0.138 N7 #20 O1 #17 3.689 -0.071 0.094 -0.165 49.069 3.767 0.072 N7 #20 O2 #18 2.802 1.251 2.231 -0.980 64.333 3.767 0.072 N7 #20 N6 #19 4.496 -0.045 0.011 -0.056 60.721 3.890 0.072 H1 #21 N3 #4 2.465 -0.017 0.029 -0.045 -22.813 2.561 0.018 H2 #22 N2 #2 2.411 -0.012 0.045 -0.057 -34.409 2.602 0.017 H3 #23 N3 #4 2.626 -0.017 0.013 -0.030 -21.439 2.561 0.018 H3 #23 C2 #5 2.510 0.606 1.055 -0.449 26.161 3.403 0.031 H3 #23 N4 #6 1.948 0.159 0.339 -0.180 -37.585 2.494 0.018 H3 #23 C3 #7 3.205 -0.026 0.067 -0.093 1.885 3.403 0.031 H4 #24 N1 #1 2.431 -0.013 0.041 -0.054 -34.136 2.602 0.017 H4 #24 H2 #22 2.239 0.026 0.145 -0.118 23.214 2.614 0.022 H5 #25 C2 #5 3.499 -0.016 0.068 -0.083 5.306 3.793 0.025 H5 #25 N4 #6 3.368 -0.034 0.034 -0.067 -6.179 3.368 0.034 H5 #25 C5 #10 2.958 0.100 0.301 -0.201 5.104 3.599 0.028 H5 #25 S2 #11 4.403 -0.032 0.010 -0.042 -5.146 3.929 0.044 H5 #25 N5 #15 3.685 -0.028 0.015 -0.044 -8.508 3.489 0.031 H5 #25 S3 #16 3.730 -0.053 0.040 -0.093 21.428 3.643 0.054 H5 #25 O1 #17 2.680 0.225 0.528 -0.304 -11.861 3.368 0.034 H6 #26 N4 #6 3.406 -0.033 0.029 -0.062 0.000 3.368 0.034 H6 #26 C4 #8 2.710 0.692 1.124 -0.431 0.000 3.793 0.025 H6 #26 S1 #9 4.368 -0.033 0.011 -0.044 0.000 3.929 0.044 H6 #26 C6 #12 2.962 0.098 0.297 -0.199 0.000 3.599 0.028 H6 #26 C7 #13 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 H6 #26 C8 #14 2.852 0.222 0.486 -0.264 0.000 3.633 0.027 H6 #26 N5 #15 3.093 0.002 0.139 -0.137 0.000 3.489 0.031 H6 #26 S3 #16 3.546 -0.053 0.076 -0.129 0.000 3.643 0.054 H6 #26 O1 #17 3.006 -0.003 0.141 -0.144 0.000 3.368 0.034 H6 #26 N7 #20 3.047 0.038 0.203 -0.165 0.000 3.563 0.030 H6 #26 H5 #25 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022 H7 #27 C2 #5 3.995 -0.022 0.013 -0.035 0.000 3.793 0.025 H7 #27 N4 #6 2.805 0.089 0.310 -0.220 0.000 3.368 0.034 H7 #27 C4 #8 3.213 0.042 0.187 -0.145 0.000 3.793 0.025 H7 #27 C6 #12 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H8 #28 C3 #7 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025 H8 #28 C5 #10 3.662 -0.028 0.022 -0.050 0.000 3.599 0.028 H8 #28 C8 #14 3.459 -0.025 0.051 -0.076 0.000 3.633 0.027 H9 #29 N4 #6 3.431 -0.033 0.026 -0.059 0.000 3.368 0.034 H9 #29 C3 #7 2.740 0.611 1.013 -0.403 0.000 3.793 0.025 H9 #29 C4 #8 3.089 0.106 0.292 -0.187 0.000 3.793 0.025 H9 #29 S1 #9 4.127 -0.041 0.024 -0.064 0.000 3.929 0.044 H9 #29 C5 #10 2.741 0.356 0.684 -0.328 0.000 3.599 0.028 H9 #29 C8 #14 2.753 0.373 0.704 -0.331 0.000 3.633 0.027 H9 #29 N5 #15 2.805 0.170 0.426 -0.257 0.000 3.489 0.031 H9 #29 N7 #20 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H9 #29 H6 #26 2.827 -0.019 0.040 -0.060 0.000 2.970 0.022 H10 #30 S2 #11 3.745 -0.040 0.082 -0.122 0.000 3.929 0.044 H10 #30 N5 #15 2.573 0.603 1.050 -0.448 0.000 3.489 0.031 H10 #30 S3 #16 4.142 -0.037 0.010 -0.047 0.000 3.643 0.054 H10 #30 N7 #20 3.214 -0.009 0.107 -0.116 0.000 3.563 0.030 H10 #30 H8 #28 2.401 0.106 0.278 -0.172 0.000 2.970 0.022 H10 #30 H9 #29 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H11 #31 S2 #11 2.937 0.723 1.308 -0.585 0.000 3.929 0.044 H11 #31 N5 #15 3.283 -0.026 0.067 -0.093 0.000 3.489 0.031 H11 #31 N7 #20 2.535 0.878 1.415 -0.536 0.000 3.563 0.030 H11 #31 H8 #28 2.526 0.033 0.157 -0.124 0.000 2.970 0.022 H11 #31 H9 #29 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H12 #32 O2 #18 2.409 -0.018 0.029 -0.047 -27.648 2.494 0.019 H13 #33 O1 #17 2.396 -0.018 0.031 -0.049 -27.799 2.494 0.019 H14 #34 C7 #13 3.396 -0.031 0.021 -0.052 1.764 3.276 0.033 H14 #34 S3 #16 2.721 0.224 0.685 -0.460 77.938 3.305 0.065 H14 #34 O2 #18 2.114 0.031 0.141 -0.109 -39.891 2.494 0.019 H15 #35 C6 #12 3.582 -0.026 0.010 -0.037 8.411 3.276 0.033 H15 #35 C7 #13 2.624 0.192 0.471 -0.279 2.273 3.276 0.033 H15 #35 H11 #31 2.281 0.085 0.242 -0.157 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOHXEF : 2-N-PROPYLTHIO-7,8-DIHYDROIMIDAZO(1,2-A)-1,3,5-TRIAZINE-4(6 9909908411 MOL halgren O E = -155.8033 G = 6.74E-07 MMFF94S New Structure Name/Conformational Index: FOHXEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 9 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 S2 #2 15 N8 #3 40 C81 #4 3 N1 #5 9 C2 #6 3 N3 #7 9 C4 #8 3 N5 #9 10 C6 #10 1 C7 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H8 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H111 #24 5 H112 #25 5 H113 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C S2 #2 S N8 #3 NC=N C81 #4 CGD N1 #5 N=C C2 #6 C=N N3 #7 N=C C4 #8 C=SN N5 #9 NC=S C6 #10 CR C7 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H8 #15 HNCN H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC H112 #25 HC H113 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 S2 #2 -0.371 N8 #3 -0.819 C81 #4 0.560 N1 #5 -0.661 C2 #6 0.802 N3 #7 -0.661 C4 #8 0.651 N5 #9 -0.420 C6 #10 0.300 C7 #11 0.369 C9 #12 0.230 C10 #13 0.000 C11 #14 0.000 H8 #15 0.400 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N8 #3 0.000 C81 #4 0.000 N1 #5 0.000 C2 #6 0.000 N3 #7 0.000 C4 #8 0.000 N5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H8 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -155.80331 Bond Stretching 1.08462 Angle Bending 16.26363 Out-of-Plane Bending 0.01410 Stretch-Bend -0.26734 Bond Torsion Rotatable Bonds -2.86946 Ring Bonds 4.22436 Total Torsion 1.35490 Nonbonded vdW Repulsion 38.56230 vdW Attraction -22.86221 Net vdW 15.70009 Electrostatic -189.95331 RMS gradient = 2.52E-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 C4 #8 16 3 0 1.687 1.665 0.022 0.162 4.735 S2 #2 C2 #6 15 3 0 1.755 1.748 0.007 0.013 3.536 S2 #2 C9 #12 15 1 0 1.815 1.805 0.010 0.021 2.893 N8 #3 C81 #4 40 3 0 1.356 1.370 -0.014 0.093 6.110 N8 #3 C7 #11 40 1 0 1.444 1.446 -0.002 0.001 4.922 N8 #3 H8 #15 40 28 0 1.010 1.018 -0.008 0.030 6.576 C81 #4 N1 #5 3 9 0 1.277 1.290 -0.013 0.122 10.077 C81 #4 N5 #9 3 10 0 1.362 1.369 -0.007 0.019 5.829 N1 #5 C2 #6 9 3 1 1.364 1.364 0.000 0.000 6.273 C2 #6 N3 #7 3 9 0 1.289 1.290 -0.001 0.001 10.077 N3 #7 C4 #8 9 3 1 1.367 1.364 0.003 0.003 6.273 C4 #8 N5 #9 3 10 0 1.366 1.369 -0.003 0.005 5.829 N5 #9 C6 #10 10 1 0 1.459 1.436 0.023 0.170 4.664 C6 #10 C7 #11 1 1 0 1.538 1.508 0.030 0.260 4.258 C6 #10 H61 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H71 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 H72 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 C10 #13 1 1 0 1.527 1.508 0.019 0.111 4.258 C9 #12 H91 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #12 H92 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 C11 #14 1 1 0 1.522 1.508 0.014 0.058 4.258 C10 #13 H101 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #13 H102 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #14 H111 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H112 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H113 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.0846 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S2 #2 C9 3 15 1 0 100.391 97.326 3.065 0.267 1.325 C81 N8 #3 C7 3 40 1 0 112.724 118.319 -5.595 0.718 1.007 C81 N8 #3 H8 3 40 28 0 122.792 114.808 7.984 0.924 0.700 C7 N8 #3 H8 1 40 28 0 124.425 112.374 12.051 2.009 0.689 N8 C81 #4 N1 40 3 9 0 127.246 128.078 -0.832 0.013 0.844 N8 C81 #4 N5 40 3 10 0 109.698 119.697 -9.999 2.563 1.093 N1 C81 #4 N5 9 3 10 0 123.056 120.697 2.359 0.133 1.105 C81 N1 #5 C2 3 9 3 1 115.634 111.488 4.146 0.441 1.204 S2 C2 #6 N1 15 3 9 1 117.886 118.787 -0.901 0.019 1.042 S2 C2 #6 N3 15 3 9 0 116.861 119.679 -2.818 0.184 1.036 N1 C2 #6 N3 9 3 9 1 125.251 120.094 5.157 0.629 1.119 C2 N3 #7 C4 3 9 3 1 119.296 111.488 7.808 1.521 1.204 S1 C4 #8 N3 16 3 9 1 121.039 127.665 -6.626 0.943 0.936 S1 C4 #8 N5 16 3 10 0 122.294 123.150 -0.856 0.016 1.005 N3 C4 #8 N5 9 3 10 1 116.668 116.608 0.060 0.000 1.154 C81 N5 #9 C4 3 10 3 0 120.094 120.274 -0.180 0.001 0.709 C81 N5 #9 C6 3 10 1 0 110.302 119.600 -9.298 1.657 0.821 C4 N5 #9 C6 3 10 1 0 129.603 119.600 10.003 1.675 0.821 N5 C6 #10 C7 10 1 1 0 104.706 109.960 -5.254 0.659 1.050 N5 C6 #10 H61 10 1 5 0 109.507 107.646 1.861 0.055 0.740 N5 C6 #10 H62 10 1 5 0 109.926 107.646 2.280 0.083 0.740 C7 C6 #10 H61 1 1 5 0 111.810 110.549 1.261 0.022 0.636 C7 C6 #10 H62 1 1 5 0 111.974 110.549 1.425 0.028 0.636 H61 C6 #10 H62 5 1 5 0 108.842 108.836 0.006 0.000 0.516 N8 C7 #11 C6 40 1 1 0 102.536 108.678 -6.142 0.975 1.130 N8 C7 #11 H71 40 1 5 0 110.957 109.870 1.087 0.018 0.719 N8 C7 #11 H72 40 1 5 0 111.277 109.870 1.407 0.031 0.719 C6 C7 #11 H71 1 1 5 0 111.285 110.549 0.736 0.008 0.636 C6 C7 #11 H72 1 1 5 0 111.466 110.549 0.917 0.012 0.636 H71 C7 #11 H72 5 1 5 0 109.213 108.836 0.377 0.002 0.516 S2 C9 #12 C10 15 1 1 0 111.787 107.397 4.390 0.304 0.743 S2 C9 #12 H91 15 1 5 0 107.092 109.609 -2.517 0.081 0.576 S2 C9 #12 H92 15 1 5 0 110.324 109.609 0.715 0.006 0.576 C10 C9 #12 H91 1 1 5 0 109.461 110.549 -1.088 0.017 0.636 C10 C9 #12 H92 1 1 5 0 111.211 110.549 0.662 0.006 0.636 H91 C9 #12 H92 5 1 5 0 106.750 108.836 -2.086 0.050 0.516 C9 C10 #13 C11 1 1 1 0 111.041 109.608 1.433 0.038 0.851 C9 C10 #13 H101 1 1 5 0 110.285 110.549 -0.264 0.001 0.636 C9 C10 #13 H102 1 1 5 0 110.827 110.549 0.278 0.001 0.636 C11 C10 #13 H101 1 1 5 0 108.710 110.549 -1.839 0.048 0.636 C11 C10 #13 H102 1 1 5 0 108.471 110.549 -2.078 0.061 0.636 H101 C10 #13 H102 5 1 5 0 107.400 108.836 -1.436 0.024 0.516 C10 C11 #14 H111 1 1 5 0 110.247 110.549 -0.302 0.001 0.636 C10 C11 #14 H112 1 1 5 0 111.028 110.549 0.479 0.003 0.636 C10 C11 #14 H113 1 1 5 0 110.968 110.549 0.419 0.002 0.636 H111 C11 #14 H112 5 1 5 0 108.067 108.836 -0.769 0.007 0.516 H111 C11 #14 H113 5 1 5 0 108.084 108.836 -0.752 0.006 0.516 H112 C11 #14 H113 5 1 5 0 108.341 108.836 -0.495 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 16.2636 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S2 #2 C9 3 15 1 0 100.391 3.065 0.007 0.016 0.300 C9 S2 #2 C2 1 15 3 0 100.391 3.065 0.010 0.024 0.300 C81 N8 #3 C7 3 40 1 0 112.724 -5.595 -0.014 0.060 0.300 C7 N8 #3 C81 1 40 3 0 112.724 -5.595 -0.002 0.007 0.300 C81 N8 #3 H8 3 40 28 0 122.792 7.984 -0.014 -0.065 0.228 H8 N8 #3 C81 28 40 3 0 122.792 7.984 -0.008 -0.016 0.104 C7 N8 #3 H8 1 40 28 0 124.425 12.051 -0.002 -0.011 0.238 H8 N8 #3 C7 28 40 1 0 124.425 12.051 -0.008 -0.022 0.091 N8 C81 #4 N1 40 3 9 0 127.246 -0.832 -0.014 0.008 0.260 N1 C81 #4 N8 9 3 40 0 127.246 -0.832 -0.013 0.018 0.680 N8 C81 #4 N5 40 3 10 0 109.698 -9.999 -0.014 0.108 0.300 N5 C81 #4 N8 10 3 40 0 109.698 -9.999 -0.007 0.051 0.300 N1 C81 #4 N5 9 3 10 0 123.056 2.359 -0.013 -0.023 0.300 N5 C81 #4 N1 10 3 9 0 123.056 2.359 -0.007 -0.012 0.300 C81 N1 #5 C2 3 9 3 1 115.634 4.146 -0.013 -0.040 0.300 C2 N1 #5 C81 3 9 3 1 115.634 4.146 0.000 0.001 0.300 S2 C2 #6 N1 15 3 9 1 117.886 -0.901 0.007 -0.008 0.500 N1 C2 #6 S2 9 3 15 1 117.886 -0.901 0.000 0.000 0.300 S2 C2 #6 N3 15 3 9 0 116.861 -2.818 0.007 -0.025 0.500 N3 C2 #6 S2 9 3 15 0 116.861 -2.818 -0.001 0.003 0.300 N1 C2 #6 N3 9 3 9 1 125.251 5.157 0.000 0.001 0.300 N3 C2 #6 N1 9 3 9 1 125.251 5.157 -0.001 -0.005 0.300 C2 N3 #7 C4 3 9 3 1 119.296 7.808 -0.001 -0.008 0.300 C4 N3 #7 C2 3 9 3 1 119.296 7.808 0.003 0.016 0.300 S1 C4 #8 N3 16 3 9 1 121.039 -6.626 0.022 -0.185 0.500 N3 C4 #8 S1 9 3 16 1 121.039 -6.626 0.003 -0.014 0.300 S1 C4 #8 N5 16 3 10 0 122.294 -0.856 0.022 -0.024 0.500 N5 C4 #8 S1 10 3 16 0 122.294 -0.856 -0.003 0.002 0.300 N3 C4 #8 N5 9 3 10 1 116.668 0.060 0.003 0.000 0.300 N5 C4 #8 N3 10 3 9 1 116.668 0.060 -0.003 0.000 0.300 C81 N5 #9 C4 3 10 3 0 120.094 -0.180 -0.007 -0.001 -0.219 C4 N5 #9 C81 3 10 3 0 120.094 -0.180 -0.003 0.000 -0.219 C81 N5 #9 C6 3 10 1 0 110.302 -9.298 -0.007 0.054 0.340 C6 N5 #9 C81 1 10 3 0 110.302 -9.298 0.023 0.011 -0.021 C4 N5 #9 C6 3 10 1 0 129.603 10.003 -0.003 -0.029 0.340 C6 N5 #9 C4 1 10 3 0 129.603 10.003 0.023 -0.012 -0.021 N5 C6 #10 C7 10 1 1 0 104.706 -5.254 0.023 -0.103 0.338 C7 C6 #10 N5 1 1 10 0 104.706 -5.254 0.030 -0.074 0.187 N5 C6 #10 H61 10 1 5 0 109.507 1.861 0.023 0.028 0.261 H61 C6 #10 N5 5 1 10 0 109.507 1.861 0.002 0.000 0.043 N5 C6 #10 H62 10 1 5 0 109.926 2.280 0.023 0.034 0.261 H62 C6 #10 N5 5 1 10 0 109.926 2.280 0.002 0.000 0.043 C7 C6 #10 H61 1 1 5 0 111.810 1.261 0.030 0.022 0.227 H61 C6 #10 C7 5 1 1 0 111.810 1.261 0.002 0.000 0.070 C7 C6 #10 H62 1 1 5 0 111.974 1.425 0.030 0.024 0.227 H62 C6 #10 C7 5 1 1 0 111.974 1.425 0.002 0.000 0.070 H61 C6 #10 H62 5 1 5 0 108.842 0.006 0.002 0.000 0.115 H62 C6 #10 H61 5 1 5 0 108.842 0.006 0.002 0.000 0.115 N8 C7 #11 C6 40 1 1 0 102.536 -6.142 -0.002 0.007 0.300 C6 C7 #11 N8 1 1 40 0 102.536 -6.142 0.030 -0.139 0.300 N8 C7 #11 H71 40 1 5 0 110.957 1.087 -0.002 -0.001 0.335 H71 C7 #11 N8 5 1 40 0 110.957 1.087 0.001 0.000 0.023 N8 C7 #11 H72 40 1 5 0 111.277 1.407 -0.002 -0.002 0.335 H72 C7 #11 N8 5 1 40 0 111.277 1.407 0.001 0.000 0.023 C6 C7 #11 H71 1 1 5 0 111.285 0.736 0.030 0.013 0.227 H71 C7 #11 C6 5 1 1 0 111.285 0.736 0.001 0.000 0.070 C6 C7 #11 H72 1 1 5 0 111.466 0.917 0.030 0.016 0.227 H72 C7 #11 C6 5 1 1 0 111.466 0.917 0.001 0.000 0.070 H71 C7 #11 H72 5 1 5 0 109.213 0.377 0.001 0.000 0.115 H72 C7 #11 H71 5 1 5 0 109.213 0.377 0.001 0.000 0.115 S2 C9 #12 C10 15 1 1 0 111.787 4.390 0.010 0.024 0.217 C10 C9 #12 S2 1 1 15 0 111.787 4.390 0.019 0.030 0.139 S2 C9 #12 H91 15 1 5 0 107.092 -2.517 0.010 -0.016 0.255 H91 C9 #12 S2 5 1 15 0 107.092 -2.517 0.003 0.000 0.018 S2 C9 #12 H92 15 1 5 0 110.324 0.715 0.010 0.005 0.255 H92 C9 #12 S2 5 1 15 0 110.324 0.715 0.002 0.000 0.018 C10 C9 #12 H91 1 1 5 0 109.461 -1.088 0.019 -0.012 0.227 H91 C9 #12 C10 5 1 1 0 109.461 -1.088 0.003 -0.001 0.070 C10 C9 #12 H92 1 1 5 0 111.211 0.662 0.019 0.007 0.227 H92 C9 #12 C10 5 1 1 0 111.211 0.662 0.002 0.000 0.070 H91 C9 #12 H92 5 1 5 0 106.750 -2.086 0.003 -0.002 0.115 H92 C9 #12 H91 5 1 5 0 106.750 -2.086 0.002 -0.001 0.115 C9 C10 #13 C11 1 1 1 0 111.041 1.433 0.019 0.014 0.206 C11 C10 #13 C9 1 1 1 0 111.041 1.433 0.014 0.010 0.206 C9 C10 #13 H101 1 1 5 0 110.285 -0.264 0.019 -0.003 0.227 H101 C10 #13 C9 5 1 1 0 110.285 -0.264 0.004 0.000 0.070 C9 C10 #13 H102 1 1 5 0 110.827 0.278 0.019 0.003 0.227 H102 C10 #13 C9 5 1 1 0 110.827 0.278 0.003 0.000 0.070 C11 C10 #13 H101 1 1 5 0 108.710 -1.839 0.014 -0.015 0.227 H101 C10 #13 C11 5 1 1 0 108.710 -1.839 0.004 -0.001 0.070 C11 C10 #13 H102 1 1 5 0 108.471 -2.078 0.014 -0.016 0.227 H102 C10 #13 C11 5 1 1 0 108.471 -2.078 0.003 -0.001 0.070 H101 C10 #13 H102 5 1 5 0 107.400 -1.436 0.004 -0.002 0.115 H102 C10 #13 H101 5 1 5 0 107.400 -1.436 0.003 -0.001 0.115 C10 C11 #14 H111 1 1 5 0 110.247 -0.302 0.014 -0.002 0.227 H111 C11 #14 C10 5 1 1 0 110.247 -0.302 0.002 0.000 0.070 C10 C11 #14 H112 1 1 5 0 111.028 0.479 0.014 0.004 0.227 H112 C11 #14 C10 5 1 1 0 111.028 0.479 0.002 0.000 0.070 C10 C11 #14 H113 1 1 5 0 110.968 0.419 0.014 0.003 0.227 H113 C11 #14 C10 5 1 1 0 110.968 0.419 0.002 0.000 0.070 H111 C11 #14 H112 5 1 5 0 108.067 -0.769 0.002 0.000 0.115 H112 C11 #14 H111 5 1 5 0 108.067 -0.769 0.002 0.000 0.115 H111 C11 #14 H113 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 H113 C11 #14 H111 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 H112 C11 #14 H113 5 1 5 0 108.341 -0.495 0.002 0.000 0.115 H113 C11 #14 H112 5 1 5 0 108.341 -0.495 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2673 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C81 N8 C7 H8 #15 3 40 1 28 -2.249 0.003 0.030 C81 N8 H8 C7 #11 3 40 28 1 2.468 0.004 0.030 C7 N8 H8 C81 #4 1 40 28 3 -2.515 0.004 0.030 N8 C81 N1 N5 #9 40 3 9 10 0.000 0.000 0.130 N8 C81 N5 N1 #5 40 3 10 9 0.000 0.000 0.130 N1 C81 N5 N8 #3 9 3 10 40 0.000 0.000 0.130 S2 C2 N1 N3 #7 15 3 9 9 0.527 0.001 0.130 S2 C2 N3 N1 #5 15 3 9 9 -0.522 0.001 0.130 N1 C2 N3 S2 #2 9 3 9 15 0.570 0.001 0.130 S1 C4 N3 N5 #9 16 3 9 10 -0.088 0.000 0.130 S1 C4 N5 N3 #7 16 3 10 9 0.089 0.000 0.130 N3 C4 N5 S1 #1 9 3 10 16 -0.084 0.000 0.130 C81 N5 C4 C6 #10 3 10 3 1 0.219 0.000 0.015 C81 N5 C6 C4 #8 3 10 1 3 -0.202 0.000 0.015 C4 N5 C6 C81 #4 3 10 1 3 0.246 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0141 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C4 #8 N3 #7 C2 16 3 9 3 1 179.444 0.000 0.000 1.800 0.000 S1 C4 #8 N5 #9 C81 16 3 10 3 0 -179.514 0.000 0.000 6.000 0.000 S1 C4 #8 N5 #9 C6 16 3 10 1 0 0.201 0.000 0.000 6.000 0.000 S2 C2 #6 N1 #5 C81 15 3 9 3 1 -179.229 0.000 0.000 1.800 0.000 S2 C2 #6 N3 #7 C4 15 3 9 3 0 179.576 0.001 0.000 16.000 0.000 S2 C9 #12 C10 #13 C11 15 1 1 1 0 -177.906 0.001 -0.714 0.698 0.000 S2 C9 #12 C10 #13 H101 15 1 1 5 0 -57.335 0.425 1.142 -0.644 0.367 S2 C9 #12 C10 #13 H102 15 1 1 5 0 61.462 0.347 1.142 -0.644 0.367 N8 C81 #4 N1 #5 C2 40 3 9 3 0 179.812 0.000 0.000 16.000 0.000 N8 C81 #4 N5 #9 C4 40 3 10 3 0 179.933 0.000 0.000 6.000 0.000 N8 C81 #4 N5 #9 C6 40 3 10 1 5 0.167 0.000 0.000 6.000 0.000 N8 C7 #11 C6 #10 N5 40 1 1 10 5 1.766 1.696 0.200 -0.800 1.500 N8 C7 #11 C6 #10 H61 40 1 1 5 0 -116.715 0.298 0.000 0.000 0.300 N8 C7 #11 C6 #10 H62 40 1 1 5 0 120.834 0.300 0.000 0.000 0.300 C81 N8 #3 C7 #11 C6 3 40 1 1 5 -1.812 0.296 0.000 0.000 0.297 C81 N8 #3 C7 #11 H71 3 40 1 5 0 117.093 0.249 0.000 0.000 0.250 C81 N8 #3 C7 #11 H72 3 40 1 5 0 -121.081 0.250 0.000 0.000 0.250 C81 N1 #5 C2 #6 N3 3 9 3 9 1 0.126 0.000 0.000 1.800 0.000 C81 N5 #9 C4 #8 N3 3 10 3 9 2 0.386 0.000 0.000 6.000 0.000 C81 N5 #9 C6 #10 C7 3 10 1 1 5 -1.258 0.000 0.000 0.000 0.000 C81 N5 #9 C6 #10 H61 3 10 1 5 0 118.774 0.495 -2.334 1.517 -0.065 C81 N5 #9 C6 #10 H62 3 10 1 5 0 -121.697 0.479 -2.334 1.517 -0.065 N1 C81 #4 N8 #3 C7 9 3 40 1 0 -178.892 0.001 0.000 3.900 0.000 N1 C81 #4 N8 #3 H8 9 3 40 28 0 -1.567 0.757 1.045 3.785 -0.291 N1 C81 #4 N5 #9 C4 9 3 10 3 0 -0.054 0.000 0.000 6.000 0.000 N1 C81 #4 N5 #9 C6 9 3 10 1 0 -179.820 0.000 0.000 6.000 0.000 N1 C2 #6 S2 #2 C9 9 3 15 1 2 -42.317 0.645 0.000 1.423 0.000 N1 C2 #6 N3 #7 C4 9 3 9 3 0 0.215 0.000 0.000 16.000 0.000 C2 S2 #2 C9 #12 C10 3 15 1 1 0 -69.177 0.023 0.000 0.000 0.400 C2 S2 #2 C9 #12 H91 3 15 1 5 0 170.938 0.022 0.000 0.000 0.400 C2 S2 #2 C9 #12 H92 3 15 1 5 0 55.126 0.006 0.000 0.000 0.400 C2 N1 #5 C81 #4 N5 3 9 3 10 0 -0.204 0.000 0.000 16.000 0.000 C2 N3 #7 C4 #8 N5 3 9 3 10 1 -0.458 0.000 0.000 1.800 0.000 N3 C2 #6 S2 #2 C9 9 3 15 1 0 138.273 0.630 0.000 1.423 0.000 N3 C4 #8 N5 #9 C6 9 3 10 1 2 -179.898 0.000 0.000 6.000 0.000 C4 N5 #9 C6 #10 C7 3 10 1 1 0 179.005 0.001 -0.884 0.578 0.818 C4 N5 #9 C6 #10 H61 3 10 1 5 0 -60.964 -0.574 -2.334 1.517 -0.065 C4 N5 #9 C6 #10 H62 3 10 1 5 0 58.566 -0.671 -2.334 1.517 -0.065 N5 C81 #4 N8 #3 C7 10 3 40 1 5 1.123 0.001 0.000 3.600 0.000 N5 C81 #4 N8 #3 H8 10 3 40 28 0 178.447 0.003 0.000 3.900 0.000 N5 C6 #10 C7 #11 H71 10 1 1 5 0 -116.910 0.415 0.000 0.000 0.418 N5 C6 #10 C7 #11 H72 10 1 1 5 0 120.902 0.418 0.000 0.000 0.418 C6 C7 #11 N8 #3 H8 1 1 40 28 0 -179.086 0.000 0.000 0.000 0.250 C9 C10 #13 C11 #14 H111 1 1 1 5 0 179.886 0.000 0.639 -0.630 0.264 C9 C10 #13 C11 #14 H112 1 1 1 5 0 60.154 0.005 0.639 -0.630 0.264 C9 C10 #13 C11 #14 H113 1 1 1 5 0 -60.400 0.001 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H91 1 1 1 5 0 -59.421 0.015 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H92 1 1 1 5 0 58.290 0.032 0.639 -0.630 0.264 H8 N8 #3 C7 #11 H71 28 40 1 5 0 -60.180 -0.079 0.000 -0.105 0.000 H8 N8 #3 C7 #11 H72 28 40 1 5 0 61.646 -0.081 0.000 -0.105 0.000 H61 C6 #10 C7 #11 H71 5 1 1 5 0 124.609 -0.568 0.284 -1.386 0.314 H61 C6 #10 C7 #11 H72 5 1 1 5 0 2.421 0.594 0.284 -1.386 0.314 H62 C6 #10 C7 #11 H71 5 1 1 5 0 2.159 0.595 0.284 -1.386 0.314 H62 C6 #10 C7 #11 H72 5 1 1 5 0 -120.029 -0.654 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H101 5 1 1 5 0 61.150 -0.853 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H102 5 1 1 5 0 179.947 0.000 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H101 5 1 1 5 0 178.860 0.000 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H102 5 1 1 5 0 -62.343 -0.878 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H111 5 1 1 5 0 58.388 -0.788 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H112 5 1 1 5 0 -61.344 -0.857 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H113 5 1 1 5 0 178.102 -0.001 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H111 5 1 1 5 0 -58.099 -0.781 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H112 5 1 1 5 0 -177.831 -0.001 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H113 5 1 1 5 0 61.615 -0.863 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.3549 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -177.123 15.700 38.562 -22.862 -189.953 -2.869 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 5.251 -0.161 0.038 -0.199 8.831 4.529 0.263 N8 #3 S1 #1 4.891 -0.085 0.026 -0.111 20.920 4.358 0.119 N8 #3 S2 #2 5.038 -0.063 0.011 -0.074 19.832 4.162 0.130 C81 #4 S1 #1 3.936 -0.023 0.464 -0.487 -13.298 4.387 0.120 C81 #4 S2 #2 3.847 -0.071 0.386 -0.457 -13.278 4.198 0.129 N1 #5 S1 #1 4.433 -0.111 0.084 -0.194 18.605 4.330 0.114 C2 #6 S1 #1 3.850 0.042 0.604 -0.562 -19.461 4.387 0.120 C2 #6 N8 #3 3.544 -0.017 0.260 -0.277 -45.527 3.938 0.070 N3 #7 N8 #3 4.006 -0.067 0.042 -0.109 44.329 3.841 0.072 N3 #7 C81 #4 2.662 3.109 4.706 -1.598 -33.987 3.892 0.069 C4 #8 S2 #2 3.895 -0.090 0.332 -0.422 -15.249 4.198 0.129 C4 #8 N8 #3 3.509 -0.003 0.293 -0.296 -37.318 3.938 0.070 C4 #8 N1 #5 2.746 2.239 3.552 -1.313 -38.331 3.892 0.069 N5 #9 S2 #2 4.367 -0.120 0.070 -0.190 11.717 4.162 0.130 N5 #9 C2 #6 2.612 4.268 6.231 -1.963 -31.522 3.938 0.070 C6 #10 S1 #1 3.211 2.399 4.138 -1.739 -8.708 4.372 0.118 C6 #10 N1 #5 3.539 -0.037 0.210 -0.247 -13.764 3.867 0.069 C6 #10 C2 #6 4.054 -0.066 0.050 -0.116 19.473 3.961 0.068 C6 #10 N3 #7 3.737 -0.066 0.107 -0.173 -13.046 3.867 0.069 C7 #11 S1 #1 4.689 -0.102 0.048 -0.149 -9.828 4.372 0.118 C7 #11 N1 #5 3.569 -0.044 0.190 -0.234 -16.791 3.867 0.069 C7 #11 C2 #6 4.526 -0.045 0.012 -0.056 21.480 3.961 0.068 C7 #11 C4 #8 3.721 -0.055 0.149 -0.204 15.868 3.961 0.068 C9 #12 C81 #4 4.181 -0.061 0.034 -0.095 10.108 3.961 0.068 C9 #12 N1 #5 2.976 0.755 1.511 -0.756 -12.511 3.867 0.069 C9 #12 N3 #7 3.831 -0.069 0.078 -0.147 -9.757 3.867 0.069 C10 #13 C81 #4 4.470 -0.047 0.014 -0.061 0.000 3.961 0.068 C10 #13 N1 #5 3.516 -0.030 0.228 -0.258 0.000 3.867 0.069 C10 #13 C2 #6 3.246 0.258 0.752 -0.494 0.000 3.961 0.068 C10 #13 N3 #7 4.038 -0.065 0.040 -0.104 0.000 3.867 0.069 C11 #14 S2 #2 4.146 -0.128 0.142 -0.270 0.000 4.180 0.128 H8 #15 C6 #10 3.312 -0.033 0.029 -0.062 8.893 3.276 0.033 H61 #16 S1 #1 3.188 0.440 0.866 -0.426 0.000 4.159 0.038 H61 #16 N8 #3 3.068 0.030 0.187 -0.157 0.000 3.563 0.030 H61 #16 C81 #4 3.041 0.065 0.240 -0.175 0.000 3.633 0.027 H61 #16 C4 #8 2.895 0.174 0.414 -0.239 0.000 3.633 0.027 H62 #17 S1 #1 3.165 0.487 0.933 -0.446 0.000 4.159 0.038 H62 #17 N8 #3 3.098 0.019 0.167 -0.148 0.000 3.563 0.030 H62 #17 C81 #4 3.064 0.054 0.220 -0.166 0.000 3.633 0.027 H62 #17 C4 #8 2.888 0.182 0.425 -0.243 0.000 3.633 0.027 H71 #18 C81 #4 3.056 0.058 0.227 -0.169 0.000 3.633 0.027 H71 #18 N5 #9 3.106 0.017 0.162 -0.145 0.000 3.563 0.030 H71 #18 H8 #15 2.585 -0.014 0.056 -0.070 0.000 2.792 0.021 H71 #18 H61 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H71 #18 H62 #17 2.345 0.159 0.359 -0.200 0.000 2.970 0.022 H72 #19 C81 #4 3.084 0.045 0.204 -0.159 0.000 3.633 0.027 H72 #19 N5 #9 3.136 0.008 0.145 -0.137 0.000 3.563 0.030 H72 #19 H8 #15 2.597 -0.015 0.052 -0.068 0.000 2.792 0.021 H72 #19 H61 #16 2.346 0.159 0.358 -0.199 0.000 2.970 0.022 H72 #19 H62 #17 2.935 -0.022 0.025 -0.047 0.000 2.970 0.022 H91 #20 C2 #6 3.697 -0.027 0.022 -0.049 0.000 3.633 0.027 H91 #20 C11 #14 2.746 0.347 0.671 -0.324 0.000 3.599 0.028 H92 #21 C81 #4 3.767 -0.026 0.017 -0.043 0.000 3.633 0.027 H92 #21 N1 #5 2.604 0.517 0.932 -0.414 0.000 3.489 0.031 H92 #21 C2 #6 2.884 0.186 0.432 -0.246 0.000 3.633 0.027 H92 #21 C11 #14 2.763 0.317 0.628 -0.311 0.000 3.599 0.028 H101 #22 S2 #2 2.948 0.689 1.261 -0.572 0.000 3.929 0.044 H101 #22 C2 #6 3.662 -0.027 0.025 -0.052 0.000 3.633 0.027 H101 #22 H91 #20 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H101 #22 H92 #21 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H102 #23 S2 #2 2.992 0.564 1.084 -0.520 0.000 3.929 0.044 H102 #23 C81 #4 3.724 -0.027 0.020 -0.047 0.000 3.633 0.027 H102 #23 N1 #5 3.001 0.032 0.198 -0.166 0.000 3.489 0.031 H102 #23 C2 #6 2.834 0.245 0.520 -0.275 0.000 3.633 0.027 H102 #23 N3 #7 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031 H102 #23 H91 #20 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H102 #23 H92 #21 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H111 #24 C9 #12 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H111 #24 H101 #22 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H111 #24 H102 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H112 #25 C9 #12 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H112 #25 H91 #20 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H112 #25 H92 #21 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H112 #25 H101 #22 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H112 #25 H102 #23 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H113 #26 C9 #12 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H113 #26 H91 #20 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H113 #26 H92 #21 2.574 0.016 0.126 -0.110 0.000 2.970 0.022 H113 #26 H101 #22 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H113 #26 H102 #23 2.495 0.046 0.180 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOJPAV : 7-P-TOLYL-2,3-DIHYDRO-5H-THIAZOLO(4,3-B)THIAZOLE-3,5-DIONE 9909908411 MOL halgren O E = 11.2192 G = 4.14E-07 MMFF94S New Structure Name/Conformational Index: FOJPAV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 PI PAIR ON O OR S 8 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 C3 #3 3 O3 #4 7 N4 #5 10 C5 #6 3 O5 #7 7 S6 #8 15 C7 #9 2 C71 #10 2 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 1 H21 #18 5 H11 #19 5 H9 #20 5 H10 #21 5 H12 #22 5 H13 #23 5 H141 #24 5 H142 #25 5 H143 #26 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR C3 #3 C=ON O3 #4 O=CN N4 #5 NC=O C5 #6 C=ON O5 #7 O=CN S6 #8 S C7 #9 C=C C71 #10 C=C C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CR H21 #18 HC H11 #19 HC H9 #20 HC H10 #21 HC H12 #22 HC H13 #23 HC H141 #24 HC H142 #25 HC H143 #26 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 C2 #2 0.291 C3 #3 0.569 O3 #4 -0.570 N4 #5 -0.229 C5 #6 0.771 O5 #7 -0.570 S6 #8 -0.242 C7 #9 0.073 C71 #10 0.210 C8 #11 0.028 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.143 C12 #15 -0.150 C13 #16 -0.150 C14 #17 0.143 H21 #18 0.000 H11 #19 0.000 H9 #20 0.150 H10 #21 0.150 H12 #22 0.150 H13 #23 0.150 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000 N4 #5 0.000 C5 #6 0.000 O5 #7 0.000 S6 #8 0.000 C7 #9 0.000 C71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H21 #18 0.000 H11 #19 0.000 H9 #20 0.000 H10 #21 0.000 H12 #22 0.000 H13 #23 0.000 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.21920 Bond Stretching 2.79246 Angle Bending 13.48609 Out-of-Plane Bending 0.01620 Stretch-Bend -1.39236 Bond Torsion Rotatable Bonds 5.43212 Ring Bonds 2.97299 Total Torsion 8.40511 Nonbonded vdW Repulsion 43.30618 vdW Attraction -25.73200 Net vdW 17.57418 Electrostatic -29.66248 RMS gradient = 3.26E-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 1 0 1.827 1.805 0.022 0.098 2.893 S1 #1 C71 #10 15 2 0 1.705 1.720 -0.015 0.061 3.896 C2 #2 C3 #3 1 3 0 1.520 1.492 0.028 0.229 4.190 C2 #2 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 H11 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 O3 #4 3 7 0 1.224 1.222 0.002 0.004 12.950 C3 #3 N4 #5 3 10 0 1.387 1.369 0.018 0.130 5.829 N4 #5 C5 #6 10 3 0 1.385 1.369 0.016 0.101 5.829 N4 #5 C71 #10 10 2 0 1.368 1.362 0.006 0.016 6.329 C5 #6 O5 #7 3 7 0 1.217 1.222 -0.005 0.019 12.950 C5 #6 S6 #8 3 15 0 1.785 1.748 0.037 0.317 3.536 S6 #8 C7 #9 15 2 0 1.746 1.720 0.026 0.179 3.896 C7 #9 C71 #10 2 2 0 1.337 1.333 0.004 0.009 9.505 C7 #9 C8 #11 2 37 1 1.462 1.449 0.013 0.060 5.007 C8 #11 C9 #12 37 37 0 1.401 1.374 0.027 0.287 5.573 C8 #11 C13 #16 37 37 0 1.401 1.374 0.027 0.281 5.573 C9 #12 C10 #13 37 37 0 1.398 1.374 0.024 0.222 5.573 C9 #12 H9 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.228 5.573 C10 #13 H10 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #14 C12 #15 37 37 0 1.399 1.374 0.025 0.230 5.573 C11 #14 C14 #17 37 1 0 1.500 1.486 0.014 0.069 4.957 C12 #15 C13 #16 37 37 0 1.398 1.374 0.024 0.222 5.573 C12 #15 H12 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C13 #16 H13 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C14 #17 H141 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #17 H142 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #17 H143 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.7925 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 2 0 92.238 97.853 -5.615 0.949 1.321 S1 C2 #2 C3 15 1 3 0 106.990 107.192 -0.202 0.001 1.125 S1 C2 #2 H21 15 1 5 0 109.966 109.609 0.357 0.002 0.576 S1 C2 #2 H11 15 1 5 0 109.958 109.609 0.349 0.002 0.576 C3 C2 #2 H21 3 1 5 0 109.616 108.385 1.231 0.021 0.650 C3 C2 #2 H11 3 1 5 0 109.612 108.385 1.227 0.021 0.650 H21 C2 #2 H11 5 1 5 0 110.626 108.836 1.790 0.036 0.516 C2 C3 #3 O3 1 3 7 0 122.598 124.410 -1.812 0.068 0.938 C2 C3 #3 N4 1 3 10 0 110.280 112.735 -2.455 0.132 0.984 O3 C3 #3 N4 7 3 10 0 127.122 127.152 -0.030 0.000 0.907 C3 N4 #5 C5 3 10 3 0 127.394 120.274 7.120 0.749 0.709 C3 N4 #5 C71 3 10 2 0 117.193 120.703 -3.510 0.277 1.000 C5 N4 #5 C71 3 10 2 0 115.413 120.703 -5.290 0.636 1.000 N4 C5 #6 O5 10 3 7 0 130.285 127.152 3.133 0.191 0.907 N4 C5 #6 S6 10 3 15 0 107.245 112.206 -4.961 0.652 1.167 O5 C5 #6 S6 7 3 15 0 122.471 123.313 -0.842 0.017 1.101 C5 S6 #8 C7 3 15 2 0 91.600 98.813 -7.213 1.579 1.318 S6 C7 #9 C71 15 2 2 0 110.565 121.553 -10.988 2.653 0.931 S6 C7 #9 C8 15 2 37 1 119.679 115.757 3.922 0.330 1.007 C71 C7 #9 C8 2 2 37 1 129.757 117.508 12.249 1.799 0.598 S1 C71 #10 N4 15 2 10 0 113.299 117.519 -4.220 0.433 1.078 S1 C71 #10 C7 15 2 2 0 131.519 121.553 9.966 1.886 0.931 N4 C71 #10 C7 10 2 2 0 115.178 120.828 -5.650 0.730 1.003 C7 C8 #11 C9 2 37 37 1 120.820 119.695 1.125 0.020 0.712 C7 C8 #11 C13 2 37 37 1 120.543 119.695 0.848 0.011 0.712 C9 C8 #11 C13 37 37 37 0 118.636 119.977 -1.341 0.027 0.669 C8 C9 #12 C10 37 37 37 0 120.680 119.977 0.703 0.007 0.669 C8 C9 #12 H9 37 37 5 0 120.664 120.571 0.093 0.000 0.563 C10 C9 #12 H9 37 37 5 0 118.655 120.571 -1.916 0.046 0.563 C9 C10 #13 C11 37 37 37 0 120.493 119.977 0.516 0.004 0.669 C9 C10 #13 H10 37 37 5 0 119.206 120.571 -1.365 0.023 0.563 C11 C10 #13 H10 37 37 5 0 120.301 120.571 -0.270 0.001 0.563 C10 C11 #14 C12 37 37 37 0 119.002 119.977 -0.975 0.014 0.669 C10 C11 #14 C14 37 37 1 0 120.464 120.419 0.045 0.000 0.803 C12 C11 #14 C14 37 37 1 0 120.475 120.419 0.056 0.000 0.803 C11 C12 #15 C13 37 37 37 0 120.507 119.977 0.530 0.004 0.669 C11 C12 #15 H12 37 37 5 0 120.272 120.571 -0.299 0.001 0.563 C13 C12 #15 H12 37 37 5 0 119.220 120.571 -1.351 0.023 0.563 C8 C13 #16 C12 37 37 37 0 120.669 119.977 0.692 0.007 0.669 C8 C13 #16 H13 37 37 5 0 120.715 120.571 0.144 0.000 0.563 C12 C13 #16 H13 37 37 5 0 118.614 120.571 -1.957 0.048 0.563 C11 C14 #17 H141 37 1 5 0 110.896 109.491 1.405 0.027 0.627 C11 C14 #17 H142 37 1 5 0 110.895 109.491 1.404 0.027 0.627 C11 C14 #17 H143 37 1 5 0 109.991 109.491 0.500 0.003 0.627 H141 C14 #17 H142 5 1 5 0 107.226 108.836 -1.610 0.030 0.516 H141 C14 #17 H143 5 1 5 0 108.876 108.836 0.040 0.000 0.516 H142 C14 #17 H143 5 1 5 0 108.879 108.836 0.043 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 13.4861 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 2 0 92.238 -5.615 0.022 -0.094 0.300 C71 S1 #1 C2 2 15 1 0 92.238 -5.615 -0.015 0.062 0.300 S1 C2 #2 C3 15 1 3 0 106.990 -0.202 0.022 -0.006 0.500 C3 C2 #2 S1 3 1 15 0 106.990 -0.202 0.028 -0.004 0.300 S1 C2 #2 H21 15 1 5 0 109.966 0.357 0.022 0.005 0.255 H21 C2 #2 S1 5 1 15 0 109.966 0.357 0.000 0.000 0.018 S1 C2 #2 H11 15 1 5 0 109.958 0.349 0.022 0.005 0.255 H11 C2 #2 S1 5 1 15 0 109.958 0.349 0.000 0.000 0.018 C3 C2 #2 H21 3 1 5 0 109.616 1.231 0.028 0.014 0.157 H21 C2 #2 C3 5 1 3 0 109.616 1.231 0.000 0.000 0.115 C3 C2 #2 H11 3 1 5 0 109.612 1.227 0.028 0.014 0.157 H11 C2 #2 C3 5 1 3 0 109.612 1.227 0.000 0.000 0.115 H21 C2 #2 H11 5 1 5 0 110.626 1.790 0.000 0.000 0.115 H11 C2 #2 H21 5 1 5 0 110.626 1.790 0.000 0.000 0.115 C2 C3 #3 O3 1 3 7 0 122.598 -1.812 0.028 -0.020 0.154 O3 C3 #3 C2 7 3 1 0 122.598 -1.812 0.002 -0.008 0.856 C2 C3 #3 N4 1 3 10 0 110.280 -2.455 0.028 -0.039 0.223 N4 C3 #3 C2 10 3 1 0 110.280 -2.455 0.018 -0.081 0.732 O3 C3 #3 N4 7 3 10 0 127.122 -0.030 0.002 0.000 0.771 N4 C3 #3 O3 10 3 7 0 127.122 -0.030 0.018 0.000 0.353 C3 N4 #5 C5 3 10 3 0 127.394 7.120 0.018 -0.070 -0.219 C5 N4 #5 C3 3 10 3 0 127.394 7.120 0.016 -0.062 -0.219 C3 N4 #5 C71 3 10 2 0 117.193 -3.510 0.018 -0.047 0.300 C71 N4 #5 C3 2 10 3 0 117.193 -3.510 0.006 -0.016 0.300 C5 N4 #5 C71 3 10 2 0 115.413 -5.290 0.016 -0.063 0.300 C71 N4 #5 C5 2 10 3 0 115.413 -5.290 0.006 -0.024 0.300 N4 C5 #6 O5 10 3 7 0 130.285 3.133 0.016 0.044 0.353 O5 C5 #6 N4 7 3 10 0 130.285 3.133 -0.005 -0.027 0.771 N4 C5 #6 S6 10 3 15 0 107.245 -4.961 0.016 -0.059 0.300 S6 C5 #6 N4 15 3 10 0 107.245 -4.961 0.037 -0.228 0.500 O5 C5 #6 S6 7 3 15 0 122.471 -0.842 -0.005 0.003 0.300 S6 C5 #6 O5 15 3 7 0 122.471 -0.842 0.037 -0.039 0.500 C5 S6 #8 C7 3 15 2 0 91.600 -7.213 0.037 -0.199 0.300 C7 S6 #8 C5 2 15 3 0 91.600 -7.213 0.026 -0.141 0.300 S6 C7 #9 C71 15 2 2 0 110.565 -10.988 0.026 -0.358 0.500 C71 C7 #9 S6 2 2 15 0 110.565 -10.988 0.004 -0.030 0.300 S6 C7 #9 C8 15 2 37 2 119.679 3.922 0.026 0.128 0.500 C8 C7 #9 S6 37 2 15 2 119.679 3.922 0.013 0.039 0.300 C71 C7 #9 C8 2 2 37 2 129.757 12.249 0.004 0.016 0.143 C8 C7 #9 C71 37 2 2 2 129.757 12.249 0.013 0.069 0.172 S1 C71 #10 N4 15 2 10 0 113.299 -4.220 -0.015 0.077 0.500 N4 C71 #10 S1 10 2 15 0 113.299 -4.220 0.006 -0.019 0.300 S1 C71 #10 C7 15 2 2 0 131.519 9.966 -0.015 -0.183 0.500 C7 C71 #10 S1 2 2 15 0 131.519 9.966 0.004 0.027 0.300 N4 C71 #10 C7 10 2 2 0 115.178 -5.650 0.006 -0.025 0.300 C7 C71 #10 N4 2 2 10 0 115.178 -5.650 0.004 -0.015 0.300 C7 C8 #11 C9 2 37 37 1 120.820 1.125 0.013 0.012 0.321 C9 C8 #11 C7 37 37 2 1 120.820 1.125 0.027 0.018 0.235 C7 C8 #11 C13 2 37 37 1 120.543 0.848 0.013 0.009 0.321 C13 C8 #11 C7 37 37 2 1 120.543 0.848 0.027 0.014 0.235 C9 C8 #11 C13 37 37 37 0 118.636 -1.341 0.027 0.038 -0.411 C13 C8 #11 C9 37 37 37 0 118.636 -1.341 0.027 0.038 -0.411 C8 C9 #12 C10 37 37 37 0 120.680 0.703 0.027 -0.020 -0.411 C10 C9 #12 C8 37 37 37 0 120.680 0.703 0.024 -0.018 -0.411 C8 C9 #12 H9 37 37 5 0 120.664 0.093 0.027 0.002 0.250 H9 C9 #12 C8 5 37 37 0 120.664 0.093 0.004 0.000 0.279 C10 C9 #12 H9 37 37 5 0 118.655 -1.916 0.024 -0.029 0.250 H9 C9 #12 C10 5 37 37 0 118.655 -1.916 0.004 -0.006 0.279 C9 C10 #13 C11 37 37 37 0 120.493 0.516 0.024 -0.013 -0.411 C11 C10 #13 C9 37 37 37 0 120.493 0.516 0.024 -0.013 -0.411 C9 C10 #13 H10 37 37 5 0 119.206 -1.365 0.024 -0.021 0.250 H10 C10 #13 C9 5 37 37 0 119.206 -1.365 0.004 -0.004 0.279 C11 C10 #13 H10 37 37 5 0 120.301 -0.270 0.024 -0.004 0.250 H10 C10 #13 C11 5 37 37 0 120.301 -0.270 0.004 -0.001 0.279 C10 C11 #14 C12 37 37 37 0 119.002 -0.975 0.024 0.025 -0.411 C12 C11 #14 C10 37 37 37 0 119.002 -0.975 0.025 0.025 -0.411 C10 C11 #14 C14 37 37 1 0 120.464 0.045 0.024 0.001 0.311 C14 C11 #14 C10 1 37 37 0 120.464 0.045 0.014 0.001 0.485 C12 C11 #14 C14 37 37 1 0 120.475 0.056 0.025 0.001 0.311 C14 C11 #14 C12 1 37 37 0 120.475 0.056 0.014 0.001 0.485 C11 C12 #15 C13 37 37 37 0 120.507 0.530 0.025 -0.013 -0.411 C13 C12 #15 C11 37 37 37 0 120.507 0.530 0.024 -0.013 -0.411 C11 C12 #15 H12 37 37 5 0 120.272 -0.299 0.025 -0.005 0.250 H12 C12 #15 C11 5 37 37 0 120.272 -0.299 0.004 -0.001 0.279 C13 C12 #15 H12 37 37 5 0 119.220 -1.351 0.024 -0.020 0.250 H12 C12 #15 C13 5 37 37 0 119.220 -1.351 0.004 -0.004 0.279 C8 C13 #16 C12 37 37 37 0 120.669 0.692 0.027 -0.019 -0.411 C12 C13 #16 C8 37 37 37 0 120.669 0.692 0.024 -0.017 -0.411 C8 C13 #16 H13 37 37 5 0 120.715 0.144 0.027 0.002 0.250 H13 C13 #16 C8 5 37 37 0 120.715 0.144 0.004 0.000 0.279 C12 C13 #16 H13 37 37 5 0 118.614 -1.957 0.024 -0.030 0.250 H13 C13 #16 C12 5 37 37 0 118.614 -1.957 0.004 -0.005 0.279 C11 C14 #17 H141 37 1 5 0 110.896 1.405 0.014 0.014 0.287 H141 C14 #17 C11 5 1 37 0 110.896 1.405 0.002 0.001 0.074 C11 C14 #17 H142 37 1 5 0 110.895 1.404 0.014 0.014 0.287 H142 C14 #17 C11 5 1 37 0 110.895 1.404 0.002 0.001 0.074 C11 C14 #17 H143 37 1 5 0 109.991 0.500 0.014 0.005 0.287 H143 C14 #17 C11 5 1 37 0 109.991 0.500 0.001 0.000 0.074 H141 C14 #17 H142 5 1 5 0 107.226 -1.610 0.002 -0.001 0.115 H142 C14 #17 H141 5 1 5 0 107.226 -1.610 0.002 -0.001 0.115 H141 C14 #17 H143 5 1 5 0 108.876 0.040 0.002 0.000 0.115 H143 C14 #17 H141 5 1 5 0 108.876 0.040 0.001 0.000 0.115 H142 C14 #17 H143 5 1 5 0 108.879 0.043 0.002 0.000 0.115 H143 C14 #17 H142 5 1 5 0 108.879 0.043 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3924 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C3 O3 N4 #5 1 3 7 10 0.000 0.000 0.129 C2 C3 N4 O3 #4 1 3 10 7 0.000 0.000 0.129 O3 C3 N4 C2 #2 7 3 10 1 0.000 0.000 0.129 C3 N4 C5 C71 #10 3 10 3 2 -0.333 0.000 0.015 C3 N4 C71 C5 #6 3 10 2 3 0.297 0.000 0.015 C5 N4 C71 C3 #3 3 10 2 3 -0.293 0.000 0.015 N4 C5 O5 S6 #8 10 3 7 15 -0.065 0.000 0.130 N4 C5 S6 O5 #7 10 3 15 7 0.000 0.000 0.130 O5 C5 S6 N4 #5 7 3 15 10 -0.059 0.000 0.130 S6 C7 C71 C8 #11 15 2 2 37 -0.068 0.000 0.020 S6 C7 C8 C71 #10 15 2 37 2 0.074 0.000 0.020 C71 C7 C8 S6 #8 2 2 37 15 -0.083 0.000 0.020 S1 C71 N4 C7 #9 15 2 10 2 -0.538 0.000 0.020 S1 C71 C7 N4 #5 15 2 2 10 0.659 0.000 0.020 N4 C71 C7 S1 #1 10 2 2 15 -0.546 0.000 0.020 C7 C8 C9 C13 #16 2 37 37 37 0.135 0.000 0.031 C7 C8 C13 C9 #12 2 37 37 37 -0.135 0.000 0.031 C9 C8 C13 C7 #9 37 37 37 2 0.132 0.000 0.031 C8 C9 C10 H9 #20 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #21 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #14 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #12 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 C14 #17 37 37 37 1 -2.394 0.005 0.040 C10 C11 C14 C12 #15 37 37 1 37 2.429 0.005 0.040 C12 C11 C14 C10 #13 37 37 1 37 -2.429 0.005 0.040 C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #16 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #14 37 37 5 37 0.000 0.000 0.015 C8 C13 C12 H13 #23 37 37 37 5 0.449 0.000 0.015 C8 C13 H13 C12 #15 37 37 5 37 -0.449 0.000 0.015 C12 C13 H13 C8 #11 37 37 5 37 0.440 0.000 0.015 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 C2 #2 C3 #3 O3 15 1 3 7 0 179.896 0.000 0.000 0.400 0.400 S1 C2 #2 C3 #3 N4 15 1 3 10 5 -0.071 0.000 0.000 0.000 0.000 S1 C71 #10 N4 #5 C3 15 2 10 3 0 -0.146 0.000 0.000 6.000 0.000 S1 C71 #10 N4 #5 C5 15 2 10 3 0 179.525 0.000 0.000 6.000 0.000 S1 C71 #10 C7 #9 S6 15 2 2 15 0 -179.339 0.002 0.000 12.000 0.000 S1 C71 #10 C7 #9 C8 15 2 2 37 0 0.750 0.002 0.000 12.000 0.000 C2 S1 #1 C71 #10 N4 1 15 2 10 5 0.079 0.000 0.000 1.423 0.000 C2 S1 #1 C71 #10 C7 1 15 2 2 0 179.361 0.000 0.000 1.423 0.000 C2 C3 #3 N4 #5 C5 1 3 10 3 0 -179.486 0.000 0.000 6.000 0.000 C2 C3 #3 N4 #5 C71 1 3 10 2 5 0.139 0.000 0.000 6.000 0.000 C3 C2 #2 S1 #1 C71 3 1 15 2 5 -0.003 0.336 0.000 0.000 0.336 C3 N4 #5 C5 #6 O5 3 10 3 7 0 -0.408 0.570 0.733 -0.543 -0.163 C3 N4 #5 C5 #6 S6 3 10 3 15 0 179.524 0.000 0.000 6.000 0.000 C3 N4 #5 C71 #10 C7 3 10 2 2 0 -179.552 0.000 0.000 6.000 0.000 O3 C3 #3 C2 #2 H21 7 3 1 5 0 -60.898 -0.584 0.659 -1.407 0.308 O3 C3 #3 C2 #2 H11 7 3 1 5 0 60.703 -0.579 0.659 -1.407 0.308 O3 C3 #3 N4 #5 C5 7 3 10 3 0 0.548 0.570 0.733 -0.543 -0.163 O3 C3 #3 N4 #5 C71 7 3 10 2 0 -179.827 0.000 0.000 6.000 0.000 N4 C3 #3 C2 #2 H21 10 3 1 5 0 119.134 0.909 -0.687 1.244 0.136 N4 C3 #3 C2 #2 H11 10 3 1 5 0 -119.265 0.907 -0.687 1.244 0.136 N4 C5 #6 S6 #8 C7 10 3 15 2 0 0.057 0.000 0.000 1.423 0.000 N4 C71 #10 C7 #9 S6 10 2 2 15 0 -0.067 0.000 0.000 12.000 0.000 N4 C71 #10 C7 #9 C8 10 2 2 37 0 -179.979 0.000 0.000 12.000 0.000 C5 N4 #5 C71 #10 C7 3 10 2 2 0 0.119 0.000 0.000 6.000 0.000 C5 S6 #8 C7 #9 C71 3 15 2 2 0 0.004 0.000 0.000 1.423 0.000 C5 S6 #8 C7 #9 C8 3 15 2 37 2 179.925 0.000 0.000 1.423 0.000 O5 C5 #6 N4 #5 C71 7 3 10 2 0 179.960 0.000 0.000 6.000 0.000 O5 C5 #6 S6 #8 C7 7 3 15 2 0 179.996 0.000 0.000 1.423 0.000 S6 C5 #6 N4 #5 C71 15 3 10 2 0 -0.107 0.000 0.000 6.000 0.000 S6 C7 #9 C8 #11 C9 15 2 37 37 1 58.775 1.463 0.000 2.000 0.000 S6 C7 #9 C8 #11 C13 15 2 37 37 1 -121.068 1.467 0.000 2.000 0.000 C7 C8 #11 C9 #12 C10 2 37 37 37 0 179.841 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 2 37 37 5 0 -0.131 0.000 0.000 7.000 0.000 C7 C8 #11 C13 #16 C12 2 37 37 37 0 -179.829 0.000 0.000 7.000 0.000 C7 C8 #11 C13 #16 H13 2 37 37 5 0 0.693 0.001 0.000 7.000 0.000 C71 S1 #1 C2 #2 H21 2 15 1 5 0 -118.981 0.400 0.000 0.000 0.400 C71 S1 #1 C2 #2 H11 2 15 1 5 0 118.967 0.400 0.000 0.000 0.400 C71 C7 #9 C8 #11 C9 2 2 37 37 1 -121.321 1.559 0.000 1.542 0.434 C71 C7 #9 C8 #11 C13 2 2 37 37 1 58.836 1.129 0.000 1.542 0.434 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.478 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.545 0.000 0.000 7.000 0.000 C8 C13 #16 C12 #15 C11 37 37 37 37 0 0.455 0.000 0.000 7.000 0.000 C8 C13 #16 C12 #15 H12 37 37 37 5 0 -179.517 0.000 0.000 7.000 0.000 C9 C8 #11 C13 #16 C12 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000 C9 C8 #11 C13 #16 H13 37 37 37 5 0 -179.153 0.002 0.000 7.000 0.000 C9 C10 #13 C11 #14 C12 37 37 37 37 0 1.245 0.003 0.000 7.000 0.000 C9 C10 #13 C11 #14 C14 37 37 37 1 0 178.468 0.005 0.000 7.000 0.000 C10 C9 #12 C8 #11 C13 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000 C10 C11 #14 C12 #15 C13 37 37 37 37 0 -1.234 0.003 0.000 7.000 0.000 C10 C11 #14 C12 #15 H12 37 37 37 5 0 178.738 0.003 0.000 7.000 0.000 C10 C11 #14 C14 #17 H141 37 37 1 5 0 150.922 0.087 0.000 -0.420 0.391 C10 C11 #14 C14 #17 H142 37 37 1 5 0 31.906 0.059 0.000 -0.420 0.391 C10 C11 #14 C14 #17 H143 37 37 1 5 0 -88.587 -0.239 0.000 -0.420 0.391 C11 C10 #13 C9 #12 H9 37 37 37 5 0 179.494 0.001 0.000 7.000 0.000 C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.943 0.000 0.000 7.000 0.000 C12 C11 #14 C10 #13 H10 37 37 37 5 0 -178.778 0.003 0.000 7.000 0.000 C12 C11 #14 C14 #17 H141 37 37 1 5 0 -31.896 0.059 0.000 -0.420 0.391 C12 C11 #14 C14 #17 H142 37 37 1 5 0 -150.912 0.087 0.000 -0.420 0.391 C12 C11 #14 C14 #17 H143 37 37 1 5 0 88.594 -0.239 0.000 -0.420 0.391 C13 C8 #11 C9 #12 H9 37 37 37 5 0 179.715 0.000 0.000 7.000 0.000 C13 C12 #15 C11 #14 C14 37 37 37 1 0 -178.456 0.005 0.000 7.000 0.000 C14 C11 #14 C10 #13 H10 1 37 37 5 0 -1.556 0.005 0.000 7.000 0.000 C14 C11 #14 C12 #15 H12 1 37 37 5 0 1.516 0.005 0.000 7.000 0.000 H9 C9 #12 C10 #13 H10 5 37 37 5 0 -0.483 0.000 0.000 7.000 0.000 H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.029 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.4051 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.656 17.574 43.306 -25.732 -29.662 5.432 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 S1 #1 3.884 -0.106 0.185 -0.291 11.944 4.040 0.113 C5 #6 S1 #1 3.859 -0.076 0.372 -0.449 -16.261 4.198 0.129 C5 #6 C2 #2 3.738 -0.057 0.141 -0.198 14.752 3.961 0.068 C5 #6 O3 #4 2.969 0.518 1.143 -0.624 -36.251 3.776 0.066 O5 #7 C3 #3 3.019 0.394 0.954 -0.561 -26.318 3.776 0.066 O5 #7 O3 #4 3.009 0.075 0.478 -0.403 35.272 3.493 0.076 S6 #8 S1 #1 4.239 -0.259 0.394 -0.654 4.652 4.369 0.268 S6 #8 C2 #2 4.825 -0.080 0.020 -0.100 -4.797 4.180 0.128 S6 #8 C3 #3 3.933 -0.102 0.294 -0.396 -8.609 4.198 0.129 S6 #8 O3 #4 4.668 -0.070 0.017 -0.087 9.709 4.040 0.113 C7 #9 C2 #2 3.883 -0.060 0.122 -0.182 1.338 4.075 0.067 C7 #9 C3 #3 3.546 0.052 0.394 -0.341 2.861 4.095 0.067 C7 #9 O5 #7 3.724 -0.054 0.115 -0.169 -2.731 3.916 0.061 C71 #10 O3 #4 3.518 -0.013 0.231 -0.245 -8.355 3.916 0.061 C71 #10 O5 #7 3.507 -0.009 0.241 -0.250 -8.382 3.916 0.061 C8 #11 S1 #1 3.406 0.891 2.079 -1.189 -0.678 4.286 0.134 C8 #11 N4 #5 3.704 -0.034 0.211 -0.245 -0.431 4.055 0.068 C8 #11 C5 #6 3.959 -0.064 0.103 -0.167 1.360 4.095 0.067 C9 #12 S1 #1 4.459 -0.126 0.080 -0.206 3.657 4.286 0.134 C9 #12 N4 #5 4.666 -0.043 0.011 -0.054 2.419 4.055 0.068 C9 #12 C5 #6 4.733 -0.042 0.010 -0.052 -8.029 4.095 0.067 C9 #12 S6 #8 3.336 1.237 2.596 -1.358 2.670 4.286 0.134 C9 #12 C71 #10 3.606 0.071 0.434 -0.362 -2.146 4.193 0.068 C10 #13 S6 #8 4.648 -0.110 0.047 -0.157 2.566 4.286 0.134 C10 #13 C7 #9 3.774 -0.017 0.252 -0.269 -0.709 4.193 0.068 C10 #13 C71 #10 4.840 -0.042 0.010 -0.053 -2.139 4.193 0.068 C11 #14 C7 #9 4.285 -0.066 0.051 -0.118 -0.798 4.193 0.068 C11 #14 C8 #11 2.823 3.591 5.329 -1.738 -0.353 4.193 0.068 C12 #15 S1 #1 4.777 -0.099 0.033 -0.131 3.415 4.286 0.134 C12 #15 S6 #8 5.035 -0.077 0.016 -0.093 2.370 4.286 0.134 C12 #15 C7 #9 3.772 -0.017 0.254 -0.270 -0.710 4.193 0.068 C12 #15 C71 #10 4.564 -0.055 0.023 -0.078 -2.267 4.193 0.068 C12 #15 C9 #12 2.786 4.080 5.969 -1.889 1.976 4.193 0.068 C13 #16 S1 #1 3.625 0.241 1.036 -0.795 4.487 4.286 0.134 C13 #16 N4 #5 4.474 -0.052 0.019 -0.071 2.521 4.055 0.068 C13 #16 S6 #8 3.857 -0.034 0.497 -0.531 2.314 4.286 0.134 C13 #16 C71 #10 3.225 0.746 1.489 -0.743 -2.395 4.193 0.068 C13 #16 C10 #13 2.787 4.075 5.962 -1.887 1.976 4.193 0.068 C14 #17 C8 #11 4.323 -0.059 0.031 -0.090 0.310 4.075 0.067 C14 #17 C9 #12 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C14 #17 C13 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067 H21 #18 O3 #4 2.752 0.081 0.307 -0.226 0.000 3.280 0.036 H21 #18 N4 #5 3.108 0.016 0.160 -0.145 0.000 3.563 0.030 H21 #18 C71 #10 3.285 0.019 0.144 -0.125 0.000 3.793 0.025 H11 #19 O3 #4 2.751 0.081 0.308 -0.227 0.000 3.280 0.036 H11 #19 N4 #5 3.109 0.016 0.160 -0.144 0.000 3.563 0.030 H11 #19 C71 #10 3.285 0.019 0.144 -0.125 0.000 3.793 0.025 H9 #20 S6 #8 3.153 0.251 0.623 -0.372 -3.764 3.929 0.044 H9 #20 C7 #9 2.724 0.651 1.069 -0.417 0.978 3.793 0.025 H9 #20 C71 #10 3.789 -0.025 0.025 -0.049 2.725 3.793 0.025 H9 #20 C11 #14 3.403 -0.005 0.095 -0.100 -1.553 3.793 0.025 H9 #20 C12 #15 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #20 C13 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #21 C8 #11 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H10 #21 C12 #15 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H10 #21 C13 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C14 #17 2.731 0.373 0.709 -0.335 1.928 3.599 0.028 H10 #21 H9 #20 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H12 #22 C8 #11 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H12 #22 C9 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H12 #22 C10 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #22 C14 #17 2.731 0.374 0.709 -0.336 1.928 3.599 0.028 H13 #23 S1 #1 3.336 0.072 0.330 -0.258 -4.870 3.929 0.044 H13 #23 S6 #8 4.081 -0.042 0.027 -0.069 -2.918 3.929 0.044 H13 #23 C7 #9 2.719 0.666 1.088 -0.422 0.979 3.793 0.025 H13 #23 C71 #10 3.119 0.087 0.262 -0.175 3.301 3.793 0.025 H13 #23 C9 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #23 C10 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H13 #23 C11 #14 3.403 -0.005 0.095 -0.100 -1.553 3.793 0.025 H13 #23 H12 #22 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 H141 #24 C10 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025 H141 #24 C12 #15 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H141 #24 C13 #16 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H141 #24 H12 #22 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H142 #25 C9 #12 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H142 #25 C10 #13 2.677 0.796 1.263 -0.467 0.000 3.793 0.025 H142 #25 C12 #15 3.379 -0.001 0.104 -0.104 0.000 3.793 0.025 H142 #25 H10 #21 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H143 #26 C10 #13 3.020 0.158 0.374 -0.216 0.000 3.793 0.025 H143 #26 C12 #15 3.021 0.158 0.373 -0.215 0.000 3.793 0.025 H143 #26 H10 #21 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H143 #26 H12 #22 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FONCOA : (3R,6R)-3-ISOBUTYL-1,4-DIAZABICYCLO(4.2.0)OCTANE-2,5-DIONE 9909908411 MOL halgren O E = 50.4318 G = 5.57E-07 MMFF94S New Structure Name/Conformational Index: FONCOA RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 11 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 3 C4 #4 1 O1 #5 7 C5 #6 3 N1 #7 10 C6 #8 1 C7 #9 20 O2 #10 7 N2 #11 10 C8 #12 20 C9 #13 20 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 28 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 C=ON C4 #4 CR O1 #5 O=CN C5 #6 C=ON N1 #7 NC=O C6 #8 CR C7 #9 CR4R O2 #10 O=CN N2 #11 NC=O C8 #12 CR4R C9 #13 CR4R C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HNCO H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.569 C4 #4 0.361 O1 #5 -0.570 C5 #6 0.577 N1 #7 -0.510 C6 #8 0.000 C7 #9 0.278 O2 #10 -0.570 N2 #11 -0.730 C8 #12 0.000 C9 #13 0.225 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.370 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 C5 #6 0.000 N1 #7 0.000 C6 #8 0.000 C7 #9 0.000 O2 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 50.43187 Bond Stretching 2.86353 Angle Bending 8.34806 Out-of-Plane Bending 0.99663 Stretch-Bend -0.16209 Bond Torsion Rotatable Bonds -4.58627 Ring Bonds 12.52950 Total Torsion 7.94323 Nonbonded vdW Repulsion 39.47729 vdW Attraction -25.40438 Net vdW 14.07291 Electrostatic 16.36960 RMS gradient = 2.73E-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 ---------------------------------------------------------------------------------------- C1 #1 C6 #8 1 1 0 1.529 1.508 0.021 0.130 4.258 C1 #1 H1 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #1 H2 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H3 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #2 C4 #4 1 1 0 1.536 1.508 0.028 0.222 4.258 C2 #2 C6 #8 1 1 0 1.543 1.508 0.035 0.351 4.258 C2 #2 H6 #20 1 5 0 1.098 1.093 0.005 0.010 4.766 C2 #2 H7 #21 1 5 0 1.099 1.093 0.006 0.011 4.766 C3 #3 C4 #4 3 1 0 1.551 1.492 0.059 0.932 4.190 C3 #3 N1 #7 3 10 0 1.370 1.369 0.001 0.001 5.829 C3 #3 O2 #10 3 7 0 1.226 1.222 0.004 0.015 12.950 C4 #4 N2 #11 1 10 0 1.470 1.436 0.034 0.362 4.664 C4 #4 H16 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 O1 #5 C5 #6 7 3 0 1.231 1.222 0.009 0.070 12.950 C5 #6 C7 #9 3 20 0 1.565 1.530 0.035 0.275 3.298 C5 #6 N2 #11 3 10 0 1.383 1.369 0.014 0.076 5.829 N1 #7 C7 #9 10 20 0 1.461 1.456 0.005 0.009 4.240 N1 #7 C9 #13 10 20 0 1.441 1.456 -0.015 0.068 4.240 C6 #8 C10 #14 1 1 0 1.532 1.508 0.024 0.165 4.258 C6 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #9 C8 #12 20 20 0 1.542 1.526 0.016 0.069 3.663 C7 #9 H8 #22 20 5 0 1.097 1.093 0.004 0.007 4.852 N2 #11 H5 #19 10 28 0 1.012 1.015 -0.003 0.003 6.663 C8 #12 C9 #13 20 20 0 1.542 1.526 0.016 0.068 3.663 C8 #12 H9 #23 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #12 H10 #24 20 5 0 1.096 1.093 0.003 0.004 4.852 C9 #13 H11 #25 20 5 0 1.092 1.093 -0.001 0.000 4.852 C9 #13 H12 #26 20 5 0 1.093 1.093 0.000 0.000 4.852 C10 #14 H13 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H15 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.8635 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 C1 #1 H1 1 1 5 0 111.277 110.549 0.728 0.007 0.636 C6 C1 #1 H2 1 1 5 0 111.349 110.549 0.800 0.009 0.636 C6 C1 #1 H3 1 1 5 0 110.770 110.549 0.221 0.001 0.636 H1 C1 #1 H2 5 1 5 0 108.255 108.836 -0.581 0.004 0.516 H1 C1 #1 H3 5 1 5 0 107.940 108.836 -0.896 0.009 0.516 H2 C1 #1 H3 5 1 5 0 107.080 108.836 -1.756 0.035 0.516 C4 C2 #2 C6 1 1 1 0 115.472 109.608 5.864 0.615 0.851 C4 C2 #2 H6 1 1 5 0 109.048 110.549 -1.501 0.032 0.636 C4 C2 #2 H7 1 1 5 0 108.690 110.549 -1.859 0.049 0.636 C6 C2 #2 H6 1 1 5 0 108.512 110.549 -2.037 0.059 0.636 C6 C2 #2 H7 1 1 5 0 108.717 110.549 -1.832 0.047 0.636 H6 C2 #2 H7 5 1 5 0 105.990 108.836 -2.846 0.093 0.516 C4 C3 #3 N1 1 3 10 0 111.644 112.735 -1.091 0.026 0.984 C4 C3 #3 O2 1 3 7 0 124.740 124.410 0.330 0.002 0.938 N1 C3 #3 O2 10 3 7 0 123.263 127.152 -3.889 0.309 0.907 C2 C4 #4 C3 1 1 3 0 110.653 107.517 3.136 0.164 0.777 C2 C4 #4 N2 1 1 10 0 111.815 109.960 1.855 0.078 1.050 C2 C4 #4 H16 1 1 5 0 110.869 110.549 0.320 0.001 0.636 C3 C4 #4 N2 3 1 10 0 110.153 102.655 7.498 0.740 0.634 C3 C4 #4 H16 3 1 5 0 106.101 108.385 -2.284 0.075 0.650 N2 C4 #4 H16 10 1 5 0 107.036 107.646 -0.610 0.006 0.740 O1 C5 #6 C7 7 3 20 0 126.094 129.492 -3.398 0.185 0.713 O1 C5 #6 N2 7 3 10 0 119.198 127.152 -7.954 1.328 0.907 C7 C5 #6 N2 20 3 10 0 114.697 115.213 -0.516 0.006 1.019 C3 N1 #7 C7 3 10 20 0 127.490 122.540 4.950 0.485 0.936 C3 N1 #7 C9 3 10 20 0 132.094 122.540 9.554 1.748 0.936 C7 N1 #7 C9 20 10 20 4 95.353 91.694 3.659 0.395 1.381 C1 C6 #8 C2 1 1 1 0 112.518 109.608 2.910 0.155 0.851 C1 C6 #8 C10 1 1 1 0 109.665 109.608 0.057 0.000 0.851 C1 C6 #8 H4 1 1 5 0 108.207 110.549 -2.342 0.078 0.636 C2 C6 #8 C10 1 1 1 0 109.607 109.608 -0.001 0.000 0.851 C2 C6 #8 H4 1 1 5 0 109.408 110.549 -1.141 0.018 0.636 C10 C6 #8 H4 1 1 5 0 107.289 110.549 -3.260 0.152 0.636 C5 C7 #9 N1 3 20 10 0 113.127 113.988 -0.861 0.017 1.016 C5 C7 #9 C8 3 20 20 0 119.674 118.273 1.401 0.036 0.849 C5 C7 #9 H8 3 20 5 0 111.867 112.989 -1.122 0.017 0.624 N1 C7 #9 C8 10 20 20 4 85.086 87.497 -2.411 0.190 1.468 N1 C7 #9 H8 10 20 5 0 110.744 112.010 -1.266 0.024 0.663 C8 C7 #9 H8 20 20 5 0 113.472 113.940 -0.468 0.003 0.564 C4 N2 #11 C5 1 10 3 0 122.834 119.600 3.234 0.184 0.821 C4 N2 #11 H5 1 10 28 0 120.647 120.066 0.581 0.004 0.552 C5 N2 #11 H5 3 10 28 0 114.353 120.277 -5.924 0.461 0.575 C7 C8 #12 C9 20 20 20 4 88.179 90.294 -2.115 0.114 1.149 C7 C8 #12 H9 20 20 5 0 115.321 113.940 1.381 0.023 0.564 C7 C8 #12 H10 20 20 5 0 114.419 113.940 0.479 0.003 0.564 C9 C8 #12 H9 20 20 5 0 115.118 113.940 1.178 0.017 0.564 C9 C8 #12 H10 20 20 5 0 113.950 113.940 0.010 0.000 0.564 H9 C8 #12 H10 5 20 5 0 108.835 109.107 -0.272 0.001 0.439 N1 C9 #13 C8 10 20 20 4 85.779 87.497 -1.718 0.096 1.468 N1 C9 #13 H11 10 20 5 0 114.936 112.010 2.926 0.122 0.663 N1 C9 #13 H12 10 20 5 0 112.704 112.010 0.694 0.007 0.663 C8 C9 #13 H11 20 20 5 0 115.188 113.940 1.249 0.019 0.564 C8 C9 #13 H12 20 20 5 0 115.602 113.940 1.662 0.034 0.564 H11 C9 #13 H12 5 20 5 0 110.699 109.107 1.592 0.024 0.439 C6 C10 #14 H13 1 1 5 0 111.314 110.549 0.765 0.008 0.636 C6 C10 #14 H14 1 1 5 0 110.820 110.549 0.271 0.001 0.636 C6 C10 #14 H15 1 1 5 0 110.818 110.549 0.269 0.001 0.636 H13 C10 #14 H14 5 1 5 0 108.006 108.836 -0.830 0.008 0.516 H13 C10 #14 H15 5 1 5 0 108.078 108.836 -0.758 0.007 0.516 H14 C10 #14 H15 5 1 5 0 107.664 108.836 -1.172 0.016 0.516 TOTAL ANGLE STRAIN ENERGY = 8.3481 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 C1 #1 H1 1 1 5 0 111.277 0.728 0.021 0.009 0.227 H1 C1 #1 C6 5 1 1 0 111.277 0.728 0.002 0.000 0.070 C6 C1 #1 H2 1 1 5 0 111.349 0.800 0.021 0.010 0.227 H2 C1 #1 C6 5 1 1 0 111.349 0.800 0.001 0.000 0.070 C6 C1 #1 H3 1 1 5 0 110.770 0.221 0.021 0.003 0.227 H3 C1 #1 C6 5 1 1 0 110.770 0.221 0.002 0.000 0.070 H1 C1 #1 H2 5 1 5 0 108.255 -0.581 0.002 0.000 0.115 H2 C1 #1 H1 5 1 5 0 108.255 -0.581 0.001 0.000 0.115 H1 C1 #1 H3 5 1 5 0 107.940 -0.896 0.002 -0.001 0.115 H3 C1 #1 H1 5 1 5 0 107.940 -0.896 0.002 -0.001 0.115 H2 C1 #1 H3 5 1 5 0 107.080 -1.756 0.001 -0.001 0.115 H3 C1 #1 H2 5 1 5 0 107.080 -1.756 0.002 -0.001 0.115 C4 C2 #2 C6 1 1 1 0 115.472 5.864 0.028 0.084 0.206 C6 C2 #2 C4 1 1 1 0 115.472 5.864 0.035 0.106 0.206 C4 C2 #2 H6 1 1 5 0 109.048 -1.501 0.028 -0.024 0.227 H6 C2 #2 C4 5 1 1 0 109.048 -1.501 0.005 -0.001 0.070 C4 C2 #2 H7 1 1 5 0 108.690 -1.859 0.028 -0.029 0.227 H7 C2 #2 C4 5 1 1 0 108.690 -1.859 0.006 -0.002 0.070 C6 C2 #2 H6 1 1 5 0 108.512 -2.037 0.035 -0.041 0.227 H6 C2 #2 C6 5 1 1 0 108.512 -2.037 0.005 -0.002 0.070 C6 C2 #2 H7 1 1 5 0 108.717 -1.832 0.035 -0.037 0.227 H7 C2 #2 C6 5 1 1 0 108.717 -1.832 0.006 -0.002 0.070 H6 C2 #2 H7 5 1 5 0 105.990 -2.846 0.005 -0.004 0.115 H7 C2 #2 H6 5 1 5 0 105.990 -2.846 0.006 -0.005 0.115 C4 C3 #3 N1 1 3 10 0 111.644 -1.091 0.059 -0.036 0.223 N1 C3 #3 C4 10 3 1 0 111.644 -1.091 0.001 -0.003 0.732 C4 C3 #3 O2 1 3 7 0 124.740 0.330 0.059 0.008 0.154 O2 C3 #3 C4 7 3 1 0 124.740 0.330 0.004 0.003 0.856 N1 C3 #3 O2 10 3 7 0 123.263 -3.889 0.001 -0.005 0.353 O2 C3 #3 N1 7 3 10 0 123.263 -3.889 0.004 -0.031 0.771 C2 C4 #4 C3 1 1 3 0 110.653 3.136 0.028 0.046 0.211 C3 C4 #4 C2 3 1 1 0 110.653 3.136 0.059 0.043 0.092 C2 C4 #4 N2 1 1 10 0 111.815 1.855 0.028 0.024 0.187 N2 C4 #4 C2 10 1 1 0 111.815 1.855 0.034 0.053 0.338 C2 C4 #4 H16 1 1 5 0 110.869 0.320 0.028 0.005 0.227 H16 C4 #4 C2 5 1 1 0 110.869 0.320 0.003 0.000 0.070 C3 C4 #4 N2 3 1 10 0 110.153 7.498 0.059 0.042 0.038 N2 C4 #4 C3 10 1 3 0 110.153 7.498 0.034 0.125 0.195 C3 C4 #4 H16 3 1 5 0 106.101 -2.284 0.059 -0.053 0.157 H16 C4 #4 C3 5 1 3 0 106.101 -2.284 0.003 -0.002 0.115 N2 C4 #4 H16 10 1 5 0 107.036 -0.610 0.034 -0.014 0.261 H16 C4 #4 N2 5 1 10 0 107.036 -0.610 0.003 0.000 0.043 O1 C5 #6 C7 7 3 20 0 126.094 -3.398 0.009 -0.064 0.865 C7 C5 #6 O1 20 3 7 0 126.094 -3.398 0.035 0.054 -0.181 O1 C5 #6 N2 7 3 10 0 119.198 -7.954 0.009 -0.134 0.771 N2 C5 #6 O1 10 3 7 0 119.198 -7.954 0.014 -0.096 0.353 C7 C5 #6 N2 20 3 10 0 114.697 -0.516 0.035 -0.014 0.300 N2 C5 #6 C7 10 3 20 0 114.697 -0.516 0.014 -0.005 0.300 C3 N1 #7 C7 3 10 20 0 127.490 4.950 0.001 0.005 0.300 C7 N1 #7 C3 20 10 3 0 127.490 4.950 0.005 0.021 0.300 C3 N1 #7 C9 3 10 20 0 132.094 9.554 0.001 0.009 0.300 C9 N1 #7 C3 20 10 3 0 132.094 9.554 -0.015 -0.106 0.300 C7 N1 #7 C9 20 10 20 4 95.353 3.659 0.005 0.015 0.300 C9 N1 #7 C7 20 10 20 4 95.353 3.659 -0.015 -0.040 0.300 C1 C6 #8 C2 1 1 1 0 112.518 2.910 0.021 0.032 0.206 C2 C6 #8 C1 1 1 1 0 112.518 2.910 0.035 0.053 0.206 C1 C6 #8 C10 1 1 1 0 109.665 0.057 0.021 0.001 0.206 C10 C6 #8 C1 1 1 1 0 109.665 0.057 0.024 0.001 0.206 C1 C6 #8 H4 1 1 5 0 108.207 -2.342 0.021 -0.028 0.227 H4 C6 #8 C1 5 1 1 0 108.207 -2.342 0.003 -0.001 0.070 C2 C6 #8 C10 1 1 1 0 109.607 -0.001 0.035 0.000 0.206 C10 C6 #8 C2 1 1 1 0 109.607 -0.001 0.024 0.000 0.206 C2 C6 #8 H4 1 1 5 0 109.408 -1.141 0.035 -0.023 0.227 H4 C6 #8 C2 5 1 1 0 109.408 -1.141 0.003 -0.001 0.070 C10 C6 #8 H4 1 1 5 0 107.289 -3.260 0.024 -0.044 0.227 H4 C6 #8 C10 5 1 1 0 107.289 -3.260 0.003 -0.002 0.070 C5 C7 #9 N1 3 20 10 0 113.127 -0.861 0.035 -0.023 0.300 N1 C7 #9 C5 10 20 3 0 113.127 -0.861 0.005 -0.004 0.300 C5 C7 #9 C8 3 20 20 0 119.674 1.401 0.035 0.037 0.300 C8 C7 #9 C5 20 20 3 0 119.674 1.401 0.016 0.017 0.300 C5 C7 #9 H8 3 20 5 0 111.867 -1.122 0.035 0.005 -0.049 H8 C7 #9 C5 5 20 3 0 111.867 -1.122 0.004 -0.002 0.171 N1 C7 #9 C8 10 20 20 4 85.086 -2.411 0.005 -0.010 0.300 C8 C7 #9 N1 20 20 10 4 85.086 -2.411 0.016 -0.030 0.300 N1 C7 #9 H8 10 20 5 0 110.744 -1.266 0.005 -0.005 0.300 H8 C7 #9 N1 5 20 10 0 110.744 -1.266 0.004 -0.001 0.100 C8 C7 #9 H8 20 20 5 0 113.472 -0.468 0.016 -0.002 0.079 H8 C7 #9 C8 5 20 20 0 113.472 -0.468 0.004 -0.001 0.101 C4 N2 #11 C5 1 10 3 0 122.834 3.234 0.034 -0.006 -0.021 C5 N2 #11 C4 3 10 1 0 122.834 3.234 0.014 0.038 0.340 C4 N2 #11 H5 1 10 28 0 120.647 0.581 0.034 0.008 0.155 H5 N2 #11 C4 28 10 1 0 120.647 0.581 -0.003 0.000 -0.051 C5 N2 #11 H5 3 10 28 0 114.353 -5.924 0.014 -0.028 0.137 H5 N2 #11 C5 28 10 3 0 114.353 -5.924 -0.003 0.003 0.066 C7 C8 #12 C9 20 20 20 4 88.179 -2.115 0.016 -0.025 0.283 C9 C8 #12 C7 20 20 20 4 88.179 -2.115 0.016 -0.024 0.283 C7 C8 #12 H9 20 20 5 0 115.321 1.381 0.016 0.004 0.079 H9 C8 #12 C7 5 20 20 0 115.321 1.381 0.001 0.000 0.101 C7 C8 #12 H10 20 20 5 0 114.419 0.479 0.016 0.002 0.079 H10 C8 #12 C7 5 20 20 0 114.419 0.479 0.003 0.000 0.101 C9 C8 #12 H9 20 20 5 0 115.118 1.178 0.016 0.004 0.079 H9 C8 #12 C9 5 20 20 0 115.118 1.178 0.001 0.000 0.101 C9 C8 #12 H10 20 20 5 0 113.950 0.010 0.016 0.000 0.079 H10 C8 #12 C9 5 20 20 0 113.950 0.010 0.003 0.000 0.101 H9 C8 #12 H10 5 20 5 0 108.835 -0.272 0.001 0.000 0.182 H10 C8 #12 H9 5 20 5 0 108.835 -0.272 0.003 0.000 0.182 N1 C9 #13 C8 10 20 20 4 85.779 -1.718 -0.015 0.019 0.300 C8 C9 #13 N1 20 20 10 4 85.779 -1.718 0.016 -0.021 0.300 N1 C9 #13 H11 10 20 5 0 114.936 2.926 -0.015 -0.032 0.300 H11 C9 #13 N1 5 20 10 0 114.936 2.926 -0.001 -0.001 0.100 N1 C9 #13 H12 10 20 5 0 112.704 0.694 -0.015 -0.008 0.300 H12 C9 #13 N1 5 20 10 0 112.704 0.694 0.000 0.000 0.100 C8 C9 #13 H11 20 20 5 0 115.188 1.249 0.016 0.004 0.079 H11 C9 #13 C8 5 20 20 0 115.188 1.249 -0.001 0.000 0.101 C8 C9 #13 H12 20 20 5 0 115.602 1.662 0.016 0.005 0.079 H12 C9 #13 C8 5 20 20 0 115.602 1.662 0.000 0.000 0.101 H11 C9 #13 H12 5 20 5 0 110.699 1.592 -0.001 -0.001 0.182 H12 C9 #13 H11 5 20 5 0 110.699 1.592 0.000 0.000 0.182 C6 C10 #14 H13 1 1 5 0 111.314 0.765 0.024 0.010 0.227 H13 C10 #14 C6 5 1 1 0 111.314 0.765 0.002 0.000 0.070 C6 C10 #14 H14 1 1 5 0 110.820 0.271 0.024 0.004 0.227 H14 C10 #14 C6 5 1 1 0 110.820 0.271 0.002 0.000 0.070 C6 C10 #14 H15 1 1 5 0 110.818 0.269 0.024 0.004 0.227 H15 C10 #14 C6 5 1 1 0 110.818 0.269 0.002 0.000 0.070 H13 C10 #14 H14 5 1 5 0 108.006 -0.830 0.002 -0.001 0.115 H14 C10 #14 H13 5 1 5 0 108.006 -0.830 0.002 -0.001 0.115 H13 C10 #14 H15 5 1 5 0 108.078 -0.758 0.002 -0.001 0.115 H15 C10 #14 H13 5 1 5 0 108.078 -0.758 0.002 0.000 0.115 H14 C10 #14 H15 5 1 5 0 107.664 -1.172 0.002 -0.001 0.115 H15 C10 #14 H14 5 1 5 0 107.664 -1.172 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1621 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C3 N1 O2 #10 1 3 10 7 5.463 0.084 0.129 C4 C3 O2 N1 #7 1 3 7 10 -6.182 0.108 0.129 N1 C3 O2 C4 #4 10 3 7 1 6.075 0.104 0.129 O1 C5 C7 N2 #11 7 3 20 10 -1.137 0.004 0.129 O1 C5 N2 C7 #9 7 3 10 20 1.052 0.003 0.129 C7 C5 N2 O1 #5 20 3 10 7 -1.011 0.003 0.129 C3 N1 C7 C9 #13 3 10 20 20 -22.907 0.173 0.015 C3 N1 C9 C7 #9 3 10 20 20 24.595 0.199 0.015 C7 N1 C9 C3 #3 20 10 20 3 -18.071 0.107 0.015 C4 N2 C5 H5 #19 1 10 3 28 -15.146 0.075 0.015 C4 N2 H5 C5 #6 1 10 28 3 14.784 0.072 0.015 C5 N2 H5 C4 #4 3 10 28 1 -13.945 0.064 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9966 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C6 #8 C2 #2 C4 1 1 1 1 0 59.957 0.588 0.103 0.681 0.332 C1 C6 #8 C2 #2 H6 1 1 1 5 0 -62.776 -0.031 0.639 -0.630 0.264 C1 C6 #8 C2 #2 H7 1 1 1 5 0 -177.620 0.000 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H13 1 1 1 5 0 61.840 -0.019 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H14 1 1 1 5 0 -58.383 0.031 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H15 1 1 1 5 0 -177.848 0.000 0.639 -0.630 0.264 C2 C4 #4 C3 #3 N1 1 1 3 10 0 -167.833 0.143 -0.763 1.244 0.986 C2 C4 #4 C3 #3 O2 1 1 3 7 0 18.820 1.070 0.825 0.139 0.325 C2 C4 #4 N2 #11 C5 1 1 10 3 0 170.621 0.058 -0.884 0.578 0.818 C2 C4 #4 N2 #11 H5 1 1 10 28 0 -27.058 0.838 0.750 -0.404 0.369 C2 C6 #8 C1 #1 H1 1 1 1 5 0 55.013 0.084 0.639 -0.630 0.264 C2 C6 #8 C1 #1 H2 1 1 1 5 0 -65.861 -0.068 0.639 -0.630 0.264 C2 C6 #8 C1 #1 H3 1 1 1 5 0 175.094 0.001 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H13 1 1 1 5 0 -62.149 -0.023 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H14 1 1 1 5 0 177.629 0.000 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H15 1 1 1 5 0 58.164 0.034 0.639 -0.630 0.264 C3 C4 #4 C2 #2 C6 3 1 1 1 0 -174.323 0.002 0.066 -0.156 0.143 C3 C4 #4 C2 #2 H6 3 1 1 5 0 -51.875 -0.171 -0.256 0.058 0.000 C3 C4 #4 C2 #2 H7 3 1 1 5 0 63.240 -0.139 -0.256 0.058 0.000 C3 C4 #4 N2 #11 C5 3 1 10 3 0 47.146 1.458 3.219 -2.699 1.875 C3 C4 #4 N2 #11 H5 3 1 10 28 0 -150.534 0.282 0.207 0.461 0.324 C3 N1 #7 C7 #9 C5 3 10 20 3 0 18.352 0.000 0.000 0.000 0.000 C3 N1 #7 C7 #9 C8 3 10 20 20 0 138.590 0.000 0.000 0.000 0.000 C3 N1 #7 C7 #9 H8 3 10 20 5 0 -108.150 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 C8 3 10 20 20 0 -136.910 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 H11 3 10 20 5 0 -21.041 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 H12 3 10 20 5 0 107.062 0.000 0.000 0.000 0.000 C4 C2 #2 C6 #8 C10 1 1 1 1 0 -177.740 0.002 0.103 0.681 0.332 C4 C2 #2 C6 #8 H4 1 1 1 5 0 -60.354 0.002 0.639 -0.630 0.264 C4 C3 #3 N1 #7 C7 1 3 10 20 0 13.299 0.317 0.000 6.000 0.000 C4 C3 #3 N1 #7 C9 1 3 10 20 0 161.661 0.594 0.000 6.000 0.000 C4 N2 #11 C5 #6 O1 1 10 3 7 0 165.901 0.362 -0.491 6.218 0.000 C4 N2 #11 C5 #6 C7 1 10 3 20 0 -15.258 0.416 0.000 6.000 0.000 O1 C5 #6 C7 #9 N1 7 3 20 10 0 160.904 0.135 0.000 0.400 0.400 O1 C5 #6 C7 #9 C8 7 3 20 20 0 63.079 0.000 0.000 0.000 0.000 O1 C5 #6 C7 #9 H8 7 3 20 5 0 -73.193 -0.015 0.000 0.000 -0.131 O1 C5 #6 N2 #11 H5 7 3 10 28 0 2.567 0.838 1.168 4.857 -0.341 C5 C7 #9 N1 #7 C9 3 20 10 20 0 -138.635 0.000 0.000 0.000 0.000 C5 C7 #9 C8 #12 C9 3 20 20 20 0 130.961 0.000 0.000 0.000 0.000 C5 C7 #9 C8 #12 H9 3 20 20 5 0 -111.987 0.079 0.000 0.000 0.083 C5 C7 #9 C8 #12 H10 3 20 20 5 0 15.390 0.070 0.000 0.000 0.083 C5 N2 #11 C4 #4 H16 3 10 1 5 0 -67.779 -0.311 -2.334 1.517 -0.065 N1 C3 #3 C4 #4 N2 10 3 1 10 0 -43.683 0.603 0.465 -0.241 1.850 N1 C3 #3 C4 #4 H16 10 3 1 5 0 71.832 0.685 -0.687 1.244 0.136 N1 C7 #9 C5 #6 N2 10 20 3 10 0 -17.845 -0.239 0.000 0.000 -0.300 N1 C7 #9 C8 #12 C9 10 20 20 20 4 17.086 0.000 0.000 0.000 0.000 N1 C7 #9 C8 #12 H9 10 20 20 5 0 134.138 0.174 0.000 0.000 0.200 N1 C7 #9 C8 #12 H10 10 20 20 5 0 -98.484 0.143 0.000 0.000 0.200 N1 C9 #13 C8 #12 C7 10 20 20 20 4 -17.316 0.000 0.000 0.000 0.000 N1 C9 #13 C8 #12 H9 10 20 20 5 0 -134.554 0.172 0.000 0.000 0.200 N1 C9 #13 C8 #12 H10 10 20 20 5 0 98.691 0.144 0.000 0.000 0.200 C6 C2 #2 C4 #4 N2 1 1 1 10 0 62.485 0.001 0.000 0.000 0.300 C6 C2 #2 C4 #4 H16 1 1 1 5 0 -56.878 0.054 0.639 -0.630 0.264 C7 C5 #6 N2 #11 H5 20 3 10 28 0 -178.591 0.004 0.000 6.000 0.000 C7 N1 #7 C3 #3 O2 20 10 3 7 0 -173.239 0.083 0.000 6.000 0.000 C7 N1 #7 C9 #13 C8 20 10 20 20 4 18.380 0.000 0.000 0.000 0.000 C7 N1 #7 C9 #13 H11 20 10 20 5 0 134.249 0.000 0.000 0.000 0.000 C7 N1 #7 C9 #13 H12 20 10 20 5 0 -97.648 0.000 0.000 0.000 0.000 C7 C8 #12 C9 #13 H11 20 20 20 5 0 -132.940 0.264 -0.057 0.000 0.307 C7 C8 #12 C9 #13 H12 20 20 20 5 0 95.875 0.174 -0.057 0.000 0.307 O2 C3 #3 C4 #4 N2 7 3 1 10 0 142.970 2.981 0.530 2.905 2.756 O2 C3 #3 C4 #4 H16 7 3 1 5 0 -101.515 -0.846 0.659 -1.407 0.308 O2 C3 #3 N1 #7 C9 7 3 10 20 0 -24.877 1.062 0.000 6.000 0.000 N2 C4 #4 C2 #2 H6 10 1 1 5 0 -175.068 0.007 0.000 0.000 0.418 N2 C4 #4 C2 #2 H7 10 1 1 5 0 -59.953 0.000 0.000 0.000 0.418 N2 C5 #6 C7 #9 C8 10 3 20 20 0 -115.670 -0.296 0.000 0.000 -0.300 N2 C5 #6 C7 #9 H8 10 3 20 5 0 108.058 -0.272 0.000 0.000 -0.300 C8 C7 #9 N1 #7 C9 20 20 10 20 4 -18.397 0.000 0.000 0.000 0.000 C9 N1 #7 C7 #9 H8 20 10 20 5 0 94.863 0.000 0.000 0.000 0.000 C9 C8 #12 C7 #9 H8 20 20 20 5 0 -93.416 0.154 -0.057 0.000 0.307 C10 C6 #8 C1 #1 H1 1 1 1 5 0 -67.257 -0.083 0.639 -0.630 0.264 C10 C6 #8 C1 #1 H2 1 1 1 5 0 171.869 0.002 0.639 -0.630 0.264 C10 C6 #8 C1 #1 H3 1 1 1 5 0 52.824 0.122 0.639 -0.630 0.264 C10 C6 #8 C2 #2 H6 1 1 1 5 0 59.527 0.014 0.639 -0.630 0.264 C10 C6 #8 C2 #2 H7 1 1 1 5 0 -55.317 0.079 0.639 -0.630 0.264 H1 C1 #1 C6 #8 H4 5 1 1 5 0 176.014 -0.003 0.284 -1.386 0.314 H2 C1 #1 C6 #8 H4 5 1 1 5 0 55.141 -0.705 0.284 -1.386 0.314 H3 C1 #1 C6 #8 H4 5 1 1 5 0 -63.905 -0.910 0.284 -1.386 0.314 H4 C6 #8 C2 #2 H6 5 1 1 5 0 176.914 -0.002 0.284 -1.386 0.314 H4 C6 #8 C2 #2 H7 5 1 1 5 0 62.069 -0.872 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H13 5 1 1 5 0 179.145 0.000 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H14 5 1 1 5 0 58.923 -0.801 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H15 5 1 1 5 0 -60.542 -0.839 0.284 -1.386 0.314 H5 N2 #11 C4 #4 H16 28 10 1 5 0 94.541 -0.555 -0.982 -0.207 0.166 H6 C2 #2 C4 #4 H16 5 1 1 5 0 65.570 -0.942 0.284 -1.386 0.314 H7 C2 #2 C4 #4 H16 5 1 1 5 0 -179.315 0.000 0.284 -1.386 0.314 H8 C7 #9 C8 #12 H9 5 20 20 5 0 23.637 0.281 0.000 0.000 0.424 H8 C7 #9 C8 #12 H10 5 20 20 5 0 151.014 0.201 0.000 0.000 0.424 H9 C8 #12 C9 #13 H11 5 20 20 5 0 109.822 0.395 0.000 0.000 0.424 H9 C8 #12 C9 #13 H12 5 20 20 5 0 -21.364 0.305 0.000 0.000 0.424 H10 C8 #12 C9 #13 H11 5 20 20 5 0 -16.934 0.346 0.000 0.000 0.424 H10 C8 #12 C9 #13 H12 5 20 20 5 0 -148.119 0.233 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 7.9432 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.856 14.073 39.477 -25.404 16.370 -4.586 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 4.495 -0.046 0.013 -0.059 0.000 3.961 0.068 C4 #4 C1 #1 3.120 0.474 1.087 -0.614 0.000 3.938 0.068 O1 #5 C3 #3 4.174 -0.050 0.018 -0.068 -25.498 3.776 0.066 O1 #5 C4 #4 3.603 -0.063 0.109 -0.172 -14.032 3.747 0.067 C5 #6 C2 #2 3.800 -0.063 0.115 -0.178 0.000 3.961 0.068 C5 #6 C3 #3 2.959 1.200 2.130 -0.930 27.178 3.984 0.068 N1 #7 C2 #2 3.744 -0.064 0.123 -0.187 0.000 3.914 0.070 N1 #7 O1 #5 3.678 -0.070 0.080 -0.150 19.422 3.717 0.070 C6 #8 C3 #3 3.951 -0.068 0.070 -0.138 0.000 3.961 0.068 C6 #8 C5 #6 4.441 -0.049 0.015 -0.064 0.000 3.961 0.068 C7 #9 C2 #2 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068 C7 #9 C4 #4 2.862 1.568 2.636 -1.069 8.587 3.938 0.068 O2 #10 C2 #2 2.851 0.852 1.633 -0.781 0.000 3.747 0.067 O2 #10 C5 #6 4.157 -0.051 0.019 -0.070 -25.962 3.776 0.066 O2 #10 C7 #9 3.654 -0.065 0.091 -0.157 -10.653 3.747 0.067 N2 #11 C1 #1 3.746 -0.064 0.122 -0.186 0.000 3.914 0.070 N2 #11 N1 #7 2.748 2.308 3.670 -1.362 33.142 3.890 0.072 N2 #11 C6 #8 3.096 0.503 1.142 -0.640 0.000 3.914 0.070 N2 #11 O2 #10 3.569 -0.065 0.117 -0.182 28.643 3.717 0.070 C8 #12 C3 #3 3.276 0.213 0.678 -0.466 0.000 3.961 0.068 C8 #12 C4 #4 4.044 -0.066 0.048 -0.114 0.000 3.938 0.068 C8 #12 O1 #5 3.302 0.015 0.318 -0.303 0.000 3.747 0.067 C8 #12 O2 #10 4.107 -0.053 0.020 -0.073 0.000 3.747 0.067 C8 #12 N2 #11 3.644 -0.051 0.172 -0.223 0.000 3.914 0.070 C9 #13 C4 #4 3.822 -0.066 0.099 -0.165 5.226 3.938 0.068 C9 #13 C5 #6 3.481 0.021 0.335 -0.314 9.156 3.961 0.068 C9 #13 O2 #10 3.043 0.301 0.815 -0.514 -10.327 3.747 0.067 C9 #13 N2 #11 3.993 -0.069 0.054 -0.123 -13.494 3.914 0.070 C10 #14 C4 #4 3.923 -0.068 0.071 -0.139 0.000 3.938 0.068 C10 #14 N2 #11 4.463 -0.046 0.013 -0.059 0.000 3.914 0.070 H1 #15 C2 #2 2.782 0.287 0.584 -0.298 0.000 3.599 0.028 H1 #15 C4 #4 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H1 #15 C10 #14 2.819 0.236 0.509 -0.274 0.000 3.599 0.028 H2 #16 C2 #2 2.868 0.179 0.424 -0.245 0.000 3.599 0.028 H2 #16 C4 #4 2.857 0.190 0.441 -0.251 0.000 3.599 0.028 H2 #16 N2 #11 3.310 -0.021 0.075 -0.096 0.000 3.563 0.030 H2 #16 C10 #14 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H3 #17 C2 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #17 C10 #14 2.695 0.446 0.811 -0.365 0.000 3.599 0.028 H4 #18 C4 #4 2.858 0.189 0.440 -0.251 0.000 3.599 0.028 H4 #18 N2 #11 2.788 0.254 0.545 -0.292 0.000 3.563 0.030 H4 #18 H1 #15 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #18 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H4 #18 H3 #17 2.511 0.040 0.168 -0.129 0.000 2.970 0.022 H5 #19 C1 #1 3.568 -0.027 0.011 -0.038 0.000 3.276 0.033 H5 #19 C2 #2 2.668 0.142 0.393 -0.251 0.000 3.276 0.033 H5 #19 C3 #3 3.382 -0.032 0.024 -0.056 15.278 3.299 0.033 H5 #19 O1 #5 2.406 -0.019 0.023 -0.042 -21.389 2.443 0.019 H5 #19 C6 #8 2.799 0.044 0.227 -0.184 0.000 3.276 0.033 H5 #19 C7 #9 3.394 -0.031 0.021 -0.052 7.439 3.276 0.033 H5 #19 H4 #18 2.163 0.210 0.431 -0.221 0.000 2.792 0.021 H6 #20 C1 #1 2.806 0.254 0.536 -0.282 0.000 3.599 0.028 H6 #20 C3 #3 2.699 0.485 0.861 -0.376 0.000 3.633 0.027 H6 #20 O2 #10 2.590 0.268 0.603 -0.335 0.000 3.280 0.036 H6 #20 N2 #11 3.423 -0.028 0.049 -0.077 0.000 3.563 0.030 H6 #20 C10 #14 2.726 0.383 0.723 -0.340 0.000 3.599 0.028 H6 #20 H1 #15 2.589 0.012 0.117 -0.105 0.000 2.970 0.022 H6 #20 H4 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #21 C1 #1 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #21 C3 #3 2.785 0.317 0.624 -0.307 0.000 3.633 0.027 H7 #21 O2 #10 2.944 -0.007 0.139 -0.146 0.000 3.280 0.036 H7 #21 N2 #11 2.729 0.348 0.682 -0.335 0.000 3.563 0.030 H7 #21 C10 #14 2.695 0.446 0.812 -0.365 0.000 3.599 0.028 H7 #21 H4 #18 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H7 #21 H5 #19 2.812 -0.021 0.019 -0.040 0.000 2.792 0.021 H8 #22 C3 #3 3.184 0.011 0.141 -0.130 0.000 3.633 0.027 H8 #22 C4 #4 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H8 #22 O1 #5 2.954 -0.010 0.134 -0.143 0.000 3.280 0.036 H8 #22 N2 #11 3.150 0.005 0.137 -0.133 0.000 3.563 0.030 H8 #22 C9 #13 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H9 #23 C5 #6 3.404 -0.022 0.062 -0.084 0.000 3.633 0.027 H9 #23 N1 #7 2.942 0.096 0.303 -0.206 0.000 3.563 0.030 H9 #23 H8 #22 2.481 0.054 0.192 -0.139 0.000 2.970 0.022 H10 #24 C3 #3 3.628 -0.027 0.028 -0.055 0.000 3.633 0.027 H10 #24 O1 #5 3.223 -0.036 0.045 -0.081 0.000 3.280 0.036 H10 #24 C5 #6 2.811 0.277 0.566 -0.289 0.000 3.633 0.027 H10 #24 N1 #7 2.654 0.506 0.906 -0.400 0.000 3.563 0.030 H10 #24 N2 #11 3.689 -0.028 0.019 -0.047 0.000 3.563 0.030 H10 #24 H8 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #25 C3 #3 2.844 0.233 0.501 -0.269 0.000 3.633 0.027 H11 #25 C7 #9 3.044 0.051 0.218 -0.167 0.000 3.599 0.028 H11 #25 O2 #10 2.959 -0.011 0.131 -0.141 0.000 3.280 0.036 H11 #25 H9 #23 2.954 -0.022 0.023 -0.045 0.000 2.970 0.022 H11 #25 H10 #24 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H12 #26 C3 #3 3.224 0.002 0.121 -0.120 0.000 3.633 0.027 H12 #26 C7 #9 2.743 0.352 0.678 -0.326 0.000 3.599 0.028 H12 #26 O2 #10 3.561 -0.030 0.012 -0.042 0.000 3.280 0.036 H12 #26 H8 #22 2.895 -0.021 0.030 -0.051 0.000 2.970 0.022 H12 #26 H9 #23 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H12 #26 H10 #24 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #27 C1 #1 2.776 0.298 0.600 -0.302 0.000 3.599 0.028 H13 #27 C2 #2 2.786 0.282 0.578 -0.295 0.000 3.599 0.028 H13 #27 H1 #15 2.649 -0.002 0.089 -0.091 0.000 2.970 0.022 H13 #27 H3 #17 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #27 H4 #18 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #27 H6 #20 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H13 #27 H7 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #28 C1 #1 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H14 #28 C2 #2 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H14 #28 H3 #17 2.474 0.057 0.199 -0.142 0.000 2.970 0.022 H14 #28 H4 #18 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H15 #29 C1 #1 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H15 #29 C2 #2 2.746 0.347 0.671 -0.324 0.000 3.599 0.028 H15 #29 H4 #18 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H15 #29 H6 #20 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H15 #29 H7 #21 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H16 #30 C1 #1 2.786 0.281 0.576 -0.295 0.000 3.599 0.028 H16 #30 C5 #6 2.825 0.257 0.537 -0.280 0.000 3.633 0.027 H16 #30 N1 #7 2.732 0.342 0.673 -0.332 0.000 3.563 0.030 H16 #30 C6 #8 2.853 0.195 0.449 -0.254 0.000 3.599 0.028 H16 #30 C7 #9 3.014 0.066 0.244 -0.178 0.000 3.599 0.028 H16 #30 O2 #10 3.011 -0.021 0.106 -0.126 0.000 3.280 0.036 H16 #30 H1 #15 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H16 #30 H2 #16 2.257 0.282 0.537 -0.256 0.000 2.970 0.022 H16 #30 H5 #19 2.706 -0.020 0.031 -0.052 0.000 2.792 0.021 H16 #30 H6 #20 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H16 #30 H7 #21 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FORJUR : 5-AMINO-1-(2,6-DIMETHYLPHENYL)-3-METHYLTHIO-1H-1,2,4-TRIAZO 9909908411 MOL halgren O E = 45.5971 G = 8.78E-07 MMFF94S New Structure Name/Conformational Index: FORJUR RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 N1 #2 39 N2 #3 65 C3 #4 64 N4 #5 66 C5 #6 63 N6 #7 40 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 1 C14 #15 1 C15 #16 1 H9 #17 5 H10 #18 5 H11 #19 5 H131 #20 5 H132 #21 5 H133 #22 5 H141 #23 5 H142 #24 5 H143 #25 5 H151 #26 5 H152 #27 5 H153 #28 5 H61 #29 28 H62 #30 28 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S N1 #2 NPYL N2 #3 N5A C3 #4 C5B N4 #5 N5B C5 #6 C5A N6 #7 NC=N C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CR C14 #15 CR C15 #16 CR H9 #17 HC H10 #18 HC H11 #19 HC H131 #20 HC H132 #21 HC H133 #22 HC H141 #23 HC H142 #24 HC H143 #25 HC H151 #26 HC H152 #27 HC H153 #28 HC H61 #29 HNCN H62 #30 HNCN OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.285 N1 #2 0.593 N2 #3 -0.707 C3 #4 0.571 N4 #5 -0.565 C5 #6 0.271 N6 #7 -0.884 C7 #8 -0.023 C8 #9 -0.143 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.143 C13 #14 0.143 C14 #15 0.143 C15 #16 0.230 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.400 H62 #30 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C3 #4 0.000 N4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 C14 #15 0.000 C15 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.000 H62 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 45.59708 Bond Stretching 3.74534 Angle Bending 6.81456 Out-of-Plane Bending 0.13885 Stretch-Bend 0.83879 Bond Torsion Rotatable Bonds 13.80066 Ring Bonds 0.91403 Total Torsion 14.71469 Nonbonded vdW Repulsion 57.88827 vdW Attraction -32.10869 Net vdW 25.77958 Electrostatic -6.43474 RMS gradient = 2.92E-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 64 0 1.745 1.747 -0.002 0.002 3.548 S1 #1 C15 #16 15 1 0 1.803 1.805 -0.002 0.001 2.893 N1 #2 N2 #3 39 65 0 1.356 1.339 0.017 0.116 5.513 N1 #2 C5 #6 39 63 0 1.397 1.364 0.033 0.451 6.301 N1 #2 C7 #8 39 37 1 1.421 1.388 0.033 0.424 5.650 N2 #3 C3 #4 65 64 0 1.333 1.335 -0.002 0.003 8.258 C3 #4 N4 #5 64 66 0 1.364 1.369 -0.005 0.008 4.456 N4 #5 C5 #6 66 63 0 1.309 1.313 -0.004 0.008 8.326 C5 #6 N6 #7 63 40 0 1.345 1.348 -0.003 0.004 6.733 N6 #7 H61 #29 40 28 0 1.014 1.018 -0.004 0.006 6.576 N6 #7 H62 #30 40 28 0 1.014 1.018 -0.004 0.009 6.576 C7 #8 C8 #9 37 37 0 1.418 1.374 0.044 0.717 5.573 C7 #8 C12 #13 37 37 0 1.417 1.374 0.043 0.689 5.573 C8 #9 C9 #10 37 37 0 1.404 1.374 0.030 0.349 5.573 C8 #9 C14 #15 37 1 0 1.508 1.486 0.022 0.160 4.957 C9 #10 C10 #11 37 37 0 1.391 1.374 0.017 0.117 5.573 C9 #10 H11 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C10 #11 C11 #12 37 37 0 1.391 1.374 0.017 0.118 5.573 C10 #11 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 C12 #13 37 37 0 1.405 1.374 0.031 0.371 5.573 C11 #12 H9 #17 37 5 0 1.089 1.084 0.005 0.009 5.306 C12 #13 C13 #14 37 1 0 1.508 1.486 0.022 0.162 4.957 C13 #14 H131 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #14 H132 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #14 H133 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #15 H141 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #15 H142 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #15 H143 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H151 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H152 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H153 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.7453 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 S1 #1 C15 64 15 1 0 101.490 98.066 3.424 0.328 1.306 N2 N1 #2 C5 65 39 63 0 109.245 112.087 -2.842 0.232 1.284 N2 N1 #2 C7 65 39 37 1 121.487 121.090 0.397 0.004 1.080 C5 N1 #2 C7 63 39 37 1 129.261 125.312 3.949 0.307 0.922 N1 N2 #3 C3 39 65 64 0 102.051 101.550 0.501 0.010 1.738 S1 C3 #4 N2 15 64 65 0 122.956 121.049 1.907 0.079 1.008 S1 C3 #4 N4 15 64 66 0 121.454 121.826 -0.372 0.003 0.990 N2 C3 #4 N4 65 64 66 0 115.578 115.369 0.209 0.001 1.055 C3 N4 #5 C5 64 66 63 0 103.439 103.779 -0.340 0.003 1.206 N1 C5 #6 N4 39 63 66 0 109.349 110.865 -1.516 0.052 1.012 N1 C5 #6 N6 39 63 40 0 125.122 119.261 5.861 0.803 1.112 N4 C5 #6 N6 66 63 40 0 125.412 130.926 -5.514 0.651 0.940 C5 N6 #7 H61 63 40 28 0 119.138 116.188 2.950 0.125 0.670 C5 N6 #7 H62 63 40 28 0 123.906 116.188 7.718 0.828 0.670 H61 N6 #7 H62 28 40 28 0 116.591 109.160 7.431 0.643 0.560 N1 C7 #8 C8 39 37 37 1 119.281 114.622 4.659 0.496 1.078 N1 C7 #8 C12 39 37 37 1 120.392 114.622 5.770 0.755 1.078 C8 C7 #8 C12 37 37 37 0 120.323 119.977 0.346 0.002 0.669 C7 C8 #9 C9 37 37 37 0 118.850 119.977 -1.127 0.019 0.669 C7 C8 #9 C14 37 37 1 0 123.490 120.419 3.071 0.162 0.803 C9 C8 #9 C14 37 37 1 0 117.652 120.419 -2.767 0.137 0.803 C8 C9 #10 C10 37 37 37 0 120.961 119.977 0.984 0.014 0.669 C8 C9 #10 H11 37 37 5 0 120.322 120.571 -0.249 0.001 0.563 C10 C9 #10 H11 37 37 5 0 118.713 120.571 -1.858 0.043 0.563 C9 C10 #11 C11 37 37 37 0 120.004 119.977 0.027 0.000 0.669 C9 C10 #11 H10 37 37 5 0 119.960 120.571 -0.611 0.005 0.563 C11 C10 #11 H10 37 37 5 0 120.027 120.571 -0.544 0.004 0.563 C10 C11 #12 C12 37 37 37 0 121.030 119.977 1.053 0.016 0.669 C10 C11 #12 H9 37 37 5 0 118.665 120.571 -1.906 0.045 0.563 C12 C11 #12 H9 37 37 5 0 120.271 120.571 -0.300 0.001 0.563 C7 C12 #13 C11 37 37 37 0 118.729 119.977 -1.248 0.023 0.669 C7 C12 #13 C13 37 37 1 0 124.446 120.419 4.027 0.277 0.803 C11 C12 #13 C13 37 37 1 0 116.756 120.419 -3.663 0.242 0.803 C12 C13 #14 H131 37 1 5 0 112.033 109.491 2.542 0.087 0.627 C12 C13 #14 H132 37 1 5 0 110.352 109.491 0.861 0.010 0.627 C12 C13 #14 H133 37 1 5 0 110.609 109.491 1.118 0.017 0.627 H131 C13 #14 H132 5 1 5 0 105.787 108.836 -3.049 0.107 0.516 H131 C13 #14 H133 5 1 5 0 109.968 108.836 1.132 0.014 0.516 H132 C13 #14 H133 5 1 5 0 107.906 108.836 -0.930 0.010 0.516 C8 C14 #15 H141 37 1 5 0 111.036 109.491 1.545 0.032 0.627 C8 C14 #15 H142 37 1 5 0 111.216 109.491 1.725 0.040 0.627 C8 C14 #15 H143 37 1 5 0 110.410 109.491 0.919 0.012 0.627 H141 C14 #15 H142 5 1 5 0 106.351 108.836 -2.485 0.071 0.516 H141 C14 #15 H143 5 1 5 0 110.156 108.836 1.320 0.020 0.516 H142 C14 #15 H143 5 1 5 0 107.540 108.836 -1.296 0.019 0.516 S1 C15 #16 H151 15 1 5 0 109.035 109.609 -0.574 0.004 0.576 S1 C15 #16 H152 15 1 5 0 110.916 109.609 1.307 0.021 0.576 S1 C15 #16 H153 15 1 5 0 110.904 109.609 1.295 0.021 0.576 H151 C15 #16 H152 5 1 5 0 108.143 108.836 -0.693 0.005 0.516 H151 C15 #16 H153 5 1 5 0 108.153 108.836 -0.683 0.005 0.516 H152 C15 #16 H153 5 1 5 0 109.603 108.836 0.767 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 6.8146 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 S1 #1 C15 64 15 1 0 101.490 3.424 -0.002 -0.006 0.300 C15 S1 #1 C3 1 15 64 0 101.490 3.424 -0.002 -0.004 0.300 N2 N1 #2 C5 65 39 63 0 109.245 -2.842 0.017 -0.063 0.506 C5 N1 #2 N2 63 39 65 0 109.245 -2.842 0.033 -0.172 0.741 N2 N1 #2 C7 65 39 37 1 121.487 0.397 0.017 0.005 0.300 C7 N1 #2 N2 37 39 65 1 121.487 0.397 0.033 0.010 0.300 C5 N1 #2 C7 63 39 37 1 129.261 3.949 0.033 0.097 0.300 C7 N1 #2 C5 37 39 63 1 129.261 3.949 0.033 0.099 0.300 N1 N2 #3 C3 39 65 64 0 102.051 0.501 0.017 0.012 0.528 C3 N2 #3 N1 64 65 39 0 102.051 0.501 -0.002 -0.002 0.644 S1 C3 #4 N2 15 64 65 0 122.956 1.907 -0.002 -0.006 0.500 N2 C3 #4 S1 65 64 15 0 122.956 1.907 -0.002 -0.003 0.300 S1 C3 #4 N4 15 64 66 0 121.454 -0.372 -0.002 0.001 0.500 N4 C3 #4 S1 66 64 15 0 121.454 -0.372 -0.005 0.001 0.300 N2 C3 #4 N4 65 64 66 0 115.578 0.209 -0.002 0.000 0.406 N4 C3 #4 N2 66 64 65 0 115.578 0.209 -0.005 0.000 0.066 C3 N4 #5 C5 64 66 63 0 103.439 -0.340 -0.005 -0.001 -0.173 C5 N4 #5 C3 63 66 64 0 103.439 -0.340 -0.004 0.001 0.213 N1 C5 #6 N4 39 63 66 0 109.349 -1.516 0.033 -0.054 0.436 N4 C5 #6 N1 66 63 39 0 109.349 -1.516 -0.004 0.007 0.525 N1 C5 #6 N6 39 63 40 0 125.122 5.861 0.033 0.144 0.300 N6 C5 #6 N1 40 63 39 0 125.122 5.861 -0.003 -0.013 0.300 N4 C5 #6 N6 66 63 40 0 125.412 -5.514 -0.004 0.015 0.300 N6 C5 #6 N4 40 63 66 0 125.412 -5.514 -0.003 0.012 0.300 C5 N6 #7 H61 63 40 28 0 119.138 2.950 -0.003 -0.006 0.300 H61 N6 #7 C5 28 40 63 0 119.138 2.950 -0.004 -0.003 0.100 C5 N6 #7 H62 63 40 28 0 123.906 7.718 -0.003 -0.017 0.300 H62 N6 #7 C5 28 40 63 0 123.906 7.718 -0.004 -0.008 0.100 H61 N6 #7 H62 28 40 28 0 116.591 7.431 -0.004 -0.006 0.094 H62 N6 #7 H61 28 40 28 0 116.591 7.431 -0.004 -0.007 0.094 N1 C7 #8 C8 39 37 37 2 119.281 4.659 0.033 0.117 0.300 C8 C7 #8 N1 37 37 39 2 119.281 4.659 0.044 0.155 0.300 N1 C7 #8 C12 39 37 37 2 120.392 5.770 0.033 0.145 0.300 C12 C7 #8 N1 37 37 39 2 120.392 5.770 0.043 0.188 0.300 C8 C7 #8 C12 37 37 37 0 120.323 0.346 0.044 -0.016 -0.411 C12 C7 #8 C8 37 37 37 0 120.323 0.346 0.043 -0.015 -0.411 C7 C8 #9 C9 37 37 37 0 118.850 -1.127 0.044 0.051 -0.411 C9 C8 #9 C7 37 37 37 0 118.850 -1.127 0.030 0.035 -0.411 C7 C8 #9 C14 37 37 1 0 123.490 3.071 0.044 0.106 0.311 C14 C8 #9 C7 1 37 37 0 123.490 3.071 0.022 0.081 0.485 C9 C8 #9 C14 37 37 1 0 117.652 -2.767 0.030 -0.066 0.311 C14 C8 #9 C9 1 37 37 0 117.652 -2.767 0.022 -0.073 0.485 C8 C9 #10 C10 37 37 37 0 120.961 0.984 0.030 -0.031 -0.411 C10 C9 #10 C8 37 37 37 0 120.961 0.984 0.017 -0.018 -0.411 C8 C9 #10 H11 37 37 5 0 120.322 -0.249 0.030 -0.005 0.250 H11 C9 #10 C8 5 37 37 0 120.322 -0.249 0.005 -0.001 0.279 C10 C9 #10 H11 37 37 5 0 118.713 -1.858 0.017 -0.020 0.250 H11 C9 #10 C10 5 37 37 0 118.713 -1.858 0.005 -0.006 0.279 C9 C10 #11 C11 37 37 37 0 120.004 0.027 0.017 0.000 -0.411 C11 C10 #11 C9 37 37 37 0 120.004 0.027 0.017 0.000 -0.411 C9 C10 #11 H10 37 37 5 0 119.960 -0.611 0.017 -0.007 0.250 H10 C10 #11 C9 5 37 37 0 119.960 -0.611 0.003 -0.001 0.279 C11 C10 #11 H10 37 37 5 0 120.027 -0.544 0.017 -0.006 0.250 H10 C10 #11 C11 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279 C10 C11 #12 C12 37 37 37 0 121.030 1.053 0.017 -0.019 -0.411 C12 C11 #12 C10 37 37 37 0 121.030 1.053 0.031 -0.034 -0.411 C10 C11 #12 H9 37 37 5 0 118.665 -1.906 0.017 -0.021 0.250 H9 C11 #12 C10 5 37 37 0 118.665 -1.906 0.005 -0.007 0.279 C12 C11 #12 H9 37 37 5 0 120.271 -0.300 0.031 -0.006 0.250 H9 C11 #12 C12 5 37 37 0 120.271 -0.300 0.005 -0.001 0.279 C7 C12 #13 C11 37 37 37 0 118.729 -1.248 0.043 0.056 -0.411 C11 C12 #13 C7 37 37 37 0 118.729 -1.248 0.031 0.040 -0.411 C7 C12 #13 C13 37 37 1 0 124.446 4.027 0.043 0.136 0.311 C13 C12 #13 C7 1 37 37 0 124.446 4.027 0.022 0.107 0.485 C11 C12 #13 C13 37 37 1 0 116.756 -3.663 0.031 -0.090 0.311 C13 C12 #13 C11 1 37 37 0 116.756 -3.663 0.022 -0.097 0.485 C12 C13 #14 H131 37 1 5 0 112.033 2.542 0.022 0.040 0.287 H131 C13 #14 C12 5 1 37 0 112.033 2.542 0.001 0.000 0.074 C12 C13 #14 H132 37 1 5 0 110.352 0.861 0.022 0.014 0.287 H132 C13 #14 C12 5 1 37 0 110.352 0.861 0.003 0.001 0.074 C12 C13 #14 H133 37 1 5 0 110.609 1.118 0.022 0.018 0.287 H133 C13 #14 C12 5 1 37 0 110.609 1.118 0.000 0.000 0.074 H131 C13 #14 H132 5 1 5 0 105.787 -3.049 0.001 -0.001 0.115 H132 C13 #14 H131 5 1 5 0 105.787 -3.049 0.003 -0.003 0.115 H131 C13 #14 H133 5 1 5 0 109.968 1.132 0.001 0.000 0.115 H133 C13 #14 H131 5 1 5 0 109.968 1.132 0.000 0.000 0.115 H132 C13 #14 H133 5 1 5 0 107.906 -0.930 0.003 -0.001 0.115 H133 C13 #14 H132 5 1 5 0 107.906 -0.930 0.000 0.000 0.115 C8 C14 #15 H141 37 1 5 0 111.036 1.545 0.022 0.024 0.287 H141 C14 #15 C8 5 1 37 0 111.036 1.545 0.002 0.000 0.074 C8 C14 #15 H142 37 1 5 0 111.216 1.725 0.022 0.027 0.287 H142 C14 #15 C8 5 1 37 0 111.216 1.725 0.003 0.001 0.074 C8 C14 #15 H143 37 1 5 0 110.410 0.919 0.022 0.014 0.287 H143 C14 #15 C8 5 1 37 0 110.410 0.919 0.001 0.000 0.074 H141 C14 #15 H142 5 1 5 0 106.351 -2.485 0.002 -0.001 0.115 H142 C14 #15 H141 5 1 5 0 106.351 -2.485 0.003 -0.002 0.115 H141 C14 #15 H143 5 1 5 0 110.156 1.320 0.002 0.001 0.115 H143 C14 #15 H141 5 1 5 0 110.156 1.320 0.001 0.000 0.115 H142 C14 #15 H143 5 1 5 0 107.540 -1.296 0.003 -0.001 0.115 H143 C14 #15 H142 5 1 5 0 107.540 -1.296 0.001 0.000 0.115 S1 C15 #16 H151 15 1 5 0 109.035 -0.574 -0.002 0.001 0.255 H151 C15 #16 S1 5 1 15 0 109.035 -0.574 0.001 0.000 0.018 S1 C15 #16 H152 15 1 5 0 110.916 1.307 -0.002 -0.001 0.255 H152 C15 #16 S1 5 1 15 0 110.916 1.307 0.001 0.000 0.018 S1 C15 #16 H153 15 1 5 0 110.904 1.295 -0.002 -0.001 0.255 H153 C15 #16 S1 5 1 15 0 110.904 1.295 0.001 0.000 0.018 H151 C15 #16 H152 5 1 5 0 108.143 -0.693 0.001 0.000 0.115 H152 C15 #16 H151 5 1 5 0 108.143 -0.693 0.001 0.000 0.115 H151 C15 #16 H153 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H153 C15 #16 H151 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H152 C15 #16 H153 5 1 5 0 109.603 0.767 0.001 0.000 0.115 H153 C15 #16 H152 5 1 5 0 109.603 0.767 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8388 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C5 C7 #8 65 39 63 37 -0.755 0.000 0.020 N2 N1 C7 C5 #6 65 39 37 63 0.835 0.000 0.020 C5 N1 C7 N2 #3 63 39 37 65 -0.920 0.000 0.020 S1 C3 N2 N4 #5 15 64 65 66 1.134 0.001 0.040 S1 C3 N4 N2 #3 15 64 66 65 -1.115 0.001 0.040 N2 C3 N4 S1 #1 65 64 66 15 1.055 0.001 0.040 N1 C5 N4 N6 #7 39 63 66 40 -3.068 0.010 0.050 N1 C5 N6 N4 #5 39 63 40 66 3.539 0.014 0.050 N4 C5 N6 N1 #2 66 63 40 39 -3.552 0.014 0.050 C5 N6 H61 H62 #30 63 40 28 28 -5.949 0.023 0.030 C5 N6 H62 H61 #29 63 40 28 28 6.262 0.026 0.030 H61 N6 H62 C5 #6 28 40 28 63 -5.811 0.022 0.030 N1 C7 C8 C12 #13 39 37 37 37 -0.625 0.000 0.035 N1 C7 C12 C8 #9 39 37 37 37 0.632 0.000 0.035 C8 C7 C12 N1 #2 37 37 37 39 -0.631 0.000 0.035 C7 C8 C9 C14 #15 37 37 37 1 -0.864 0.001 0.040 C7 C8 C14 C9 #10 37 37 1 37 0.908 0.001 0.040 C9 C8 C14 C7 #8 37 37 1 37 -0.855 0.001 0.040 C8 C9 C10 H11 #19 37 37 37 5 -0.663 0.000 0.015 C8 C9 H11 C10 #11 37 37 5 37 0.659 0.000 0.015 C10 C9 H11 C8 #9 37 37 5 37 -0.649 0.000 0.015 C9 C10 C11 H10 #18 37 37 37 5 0.964 0.000 0.015 C9 C10 H10 C11 #12 37 37 5 37 -0.963 0.000 0.015 C11 C10 H10 C9 #10 37 37 5 37 0.964 0.000 0.015 C10 C11 C12 H9 #17 37 37 37 5 1.859 0.001 0.015 C10 C11 H9 C12 #13 37 37 5 37 -1.816 0.001 0.015 C12 C11 H9 C10 #11 37 37 5 37 1.845 0.001 0.015 C7 C12 C11 C13 #14 37 37 37 1 -2.573 0.006 0.040 C7 C12 C13 C11 #12 37 37 1 37 2.736 0.007 0.040 C11 C12 C13 C7 #8 37 37 1 37 -2.527 0.006 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1388 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C3 #4 N2 #3 N1 15 64 65 39 0 177.851 0.010 0.000 7.000 0.000 S1 C3 #4 N4 #5 C5 15 64 66 63 0 178.638 0.004 0.000 7.000 0.000 N1 N2 #3 C3 #4 N4 39 65 64 66 0 -3.406 0.025 0.000 7.000 0.000 N1 C5 #6 N4 #5 C3 39 63 66 64 0 3.623 0.028 0.000 7.000 0.000 N1 C5 #6 N6 #7 H61 39 63 40 28 0 -176.946 0.010 0.000 3.600 0.000 N1 C5 #6 N6 #7 H62 39 63 40 28 0 -4.120 0.019 0.000 3.600 0.000 N1 C7 #8 C8 #9 C9 39 37 37 37 0 -178.760 0.003 0.000 7.000 0.000 N1 C7 #8 C8 #9 C14 39 37 37 1 0 0.204 0.000 0.000 7.000 0.000 N1 C7 #8 C12 #13 C11 39 37 37 37 0 177.004 0.019 0.000 7.000 0.000 N1 C7 #8 C12 #13 C13 39 37 37 1 0 -6.116 0.079 0.000 7.000 0.000 N2 N1 #2 C5 #6 N4 65 39 63 66 0 -6.016 0.044 0.000 4.000 0.000 N2 N1 #2 C5 #6 N6 65 39 63 40 0 170.233 0.115 0.000 4.000 0.000 N2 N1 #2 C7 #8 C8 65 39 37 37 1 -48.429 3.358 0.000 6.000 0.000 N2 N1 #2 C7 #8 C12 65 39 37 37 1 130.847 3.433 0.000 6.000 0.000 N2 C3 #4 S1 #1 C15 65 64 15 1 0 -2.352 0.002 0.000 1.423 0.000 N2 C3 #4 N4 #5 C5 65 64 66 63 0 -0.126 0.000 0.000 7.000 0.000 C3 S1 #1 C15 #16 H151 64 15 1 5 0 -179.605 0.000 0.000 0.000 0.400 C3 S1 #1 C15 #16 H152 64 15 1 5 0 61.415 0.001 0.000 0.000 0.400 C3 S1 #1 C15 #16 H153 64 15 1 5 0 -60.621 0.000 0.000 0.000 0.400 C3 N2 #3 N1 #2 C5 64 65 39 63 0 5.433 0.036 0.000 4.000 0.000 C3 N2 #3 N1 #2 C7 64 65 39 37 0 -175.452 0.025 0.000 4.000 0.000 C3 N4 #5 C5 #6 N6 64 66 63 40 0 -172.612 0.116 0.000 7.000 0.000 N4 C3 #4 S1 #1 C15 66 64 15 1 0 178.977 0.000 0.000 1.423 0.000 N4 C5 #6 N1 #2 C7 66 63 39 37 0 174.959 0.031 0.000 4.000 0.000 N4 C5 #6 N6 #7 H61 66 63 40 28 0 -1.290 0.002 0.000 3.600 0.000 N4 C5 #6 N6 #7 H62 66 63 40 28 0 171.536 0.078 0.000 3.600 0.000 C5 N1 #2 C7 #8 C8 63 39 37 37 1 130.492 3.470 0.000 6.000 0.000 C5 N1 #2 C7 #8 C12 63 39 37 37 1 -50.232 3.545 0.000 6.000 0.000 N6 C5 #6 N1 #2 C7 40 63 39 37 0 -8.792 0.093 0.000 4.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.774 0.001 0.000 7.000 0.000 C7 C8 #9 C9 #10 H11 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C7 C8 #9 C14 #15 H141 37 37 1 5 0 -46.091 -0.168 0.000 -0.420 0.391 C7 C8 #9 C14 #15 H142 37 37 1 5 0 -164.311 0.032 0.000 -0.420 0.391 C7 C8 #9 C14 #15 H143 37 37 1 5 0 76.389 -0.329 0.000 -0.420 0.391 C7 C12 #13 C11 #12 C10 37 37 37 37 0 2.830 0.017 0.000 7.000 0.000 C7 C12 #13 C11 #12 H9 37 37 37 5 0 -179.323 0.001 0.000 7.000 0.000 C7 C12 #13 C13 #14 H131 37 37 1 5 0 -27.239 0.136 0.000 -0.420 0.391 C7 C12 #13 C13 #14 H132 37 37 1 5 0 -144.830 0.108 0.000 -0.420 0.391 C7 C12 #13 C13 #14 H133 37 37 1 5 0 95.839 -0.161 0.000 -0.420 0.391 C8 C7 #8 C12 #13 C11 37 37 37 37 0 -3.728 0.030 0.000 7.000 0.000 C8 C7 #8 C12 #13 C13 37 37 37 1 0 173.152 0.100 0.000 7.000 0.000 C8 C9 #10 C10 #11 C11 37 37 37 37 0 -1.697 0.006 0.000 7.000 0.000 C8 C9 #10 C10 #11 H10 37 37 37 5 0 179.416 0.001 0.000 7.000 0.000 C9 C8 #9 C7 #8 C12 37 37 37 37 0 1.964 0.008 0.000 7.000 0.000 C9 C8 #9 C14 #15 H141 37 37 1 5 0 132.884 0.123 0.000 -0.420 0.391 C9 C8 #9 C14 #15 H142 37 37 1 5 0 14.665 0.309 0.000 -0.420 0.391 C9 C8 #9 C14 #15 H143 37 37 1 5 0 -104.636 -0.062 0.000 -0.420 0.391 C9 C10 #11 C11 #12 C12 37 37 37 37 0 -0.146 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 H9 37 37 37 5 0 -178.027 0.008 0.000 7.000 0.000 C10 C9 #10 C8 #9 C14 37 37 37 1 0 -178.250 0.007 0.000 7.000 0.000 C10 C11 #12 C12 #13 C13 37 37 37 1 0 -174.289 0.069 0.000 7.000 0.000 C11 C10 #11 C9 #10 H11 37 37 37 5 0 179.060 0.002 0.000 7.000 0.000 C11 C12 #13 C13 #14 H131 37 37 1 5 0 149.696 0.092 0.000 -0.420 0.391 C11 C12 #13 C13 #14 H132 37 37 1 5 0 32.105 0.055 0.000 -0.420 0.391 C11 C12 #13 C13 #14 H133 37 37 1 5 0 -87.226 -0.252 0.000 -0.420 0.391 C12 C7 #8 C8 #9 C14 37 37 37 1 0 -179.072 0.002 0.000 7.000 0.000 C12 C11 #12 C10 #11 H10 37 37 37 5 0 178.741 0.003 0.000 7.000 0.000 C13 C12 #13 C11 #12 H9 1 37 37 5 0 3.559 0.027 0.000 7.000 0.000 C14 C8 #9 C9 #10 H11 1 37 37 5 0 0.981 0.002 0.000 7.000 0.000 H9 C11 #12 C10 #11 H10 5 37 37 5 0 0.860 0.002 0.000 7.000 0.000 H10 C10 #11 C9 #10 H11 5 37 37 5 0 0.172 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.7147 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.146 25.780 57.888 -32.109 -6.435 13.801 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 S1 #1 3.790 -0.042 0.477 -0.519 -10.954 4.198 0.133 C5 #6 S1 #1 3.778 0.030 0.638 -0.608 -5.016 4.286 0.134 N6 #7 S1 #1 5.025 -0.064 0.011 -0.075 16.485 4.162 0.130 N6 #7 N2 #3 3.533 -0.030 0.241 -0.271 43.436 3.890 0.072 N6 #7 C3 #4 3.411 0.142 0.561 -0.418 -36.325 4.055 0.068 C7 #8 S1 #1 5.087 -0.073 0.014 -0.087 0.424 4.286 0.134 C7 #8 C3 #4 3.460 0.224 0.697 -0.473 -0.932 4.193 0.068 C7 #8 N4 #5 3.591 -0.026 0.210 -0.236 0.889 3.955 0.063 C7 #8 N6 #7 3.075 0.914 1.730 -0.816 1.621 4.055 0.068 C8 #9 N2 #3 2.990 1.313 2.288 -0.975 8.309 4.055 0.068 C8 #9 C3 #4 4.206 -0.068 0.065 -0.133 -6.393 4.193 0.068 C8 #9 C5 #6 3.665 0.032 0.358 -0.326 -2.603 4.193 0.068 C8 #9 N6 #7 4.203 -0.065 0.043 -0.107 9.905 4.055 0.068 C9 #10 N1 #2 3.727 -0.031 0.224 -0.255 -5.862 4.095 0.069 C9 #10 N2 #3 4.345 -0.059 0.028 -0.086 8.011 4.055 0.068 C10 #11 N1 #2 4.226 -0.066 0.046 -0.112 -6.903 4.095 0.069 C10 #11 C7 #8 2.805 3.822 5.631 -1.810 0.301 4.193 0.068 C11 #12 N1 #2 3.735 -0.033 0.218 -0.251 -5.850 4.095 0.069 C11 #12 C5 #6 4.518 -0.057 0.026 -0.083 -2.949 4.193 0.068 C11 #12 N6 #7 4.484 -0.052 0.018 -0.070 9.711 4.055 0.068 C11 #12 C8 #9 2.810 3.757 5.546 -1.790 1.874 4.193 0.068 C12 #13 N2 #3 3.576 0.015 0.323 -0.308 6.967 4.055 0.068 C12 #13 C3 #4 4.448 -0.060 0.032 -0.092 -6.050 4.193 0.068 C12 #13 N4 #5 4.333 -0.050 0.019 -0.069 6.147 3.955 0.063 C12 #13 C5 #6 3.179 0.914 1.728 -0.815 -2.994 4.193 0.068 C12 #13 N6 #7 3.298 0.300 0.820 -0.520 12.583 4.055 0.068 C12 #13 C9 #10 2.812 3.734 5.516 -1.782 1.873 4.193 0.068 C13 #14 N1 #2 2.992 0.990 1.850 -0.860 6.962 3.961 0.070 C13 #14 N2 #3 4.074 -0.066 0.042 -0.107 -8.166 3.914 0.070 C13 #14 C3 #4 4.591 -0.047 0.014 -0.061 5.863 4.075 0.067 C13 #14 N4 #5 4.213 -0.051 0.017 -0.068 -6.319 3.795 0.067 C13 #14 C5 #6 3.195 0.550 1.195 -0.645 3.972 4.075 0.067 C13 #14 N6 #7 3.134 0.409 1.000 -0.591 -13.229 3.914 0.070 C13 #14 C8 #9 3.871 -0.059 0.127 -0.186 -1.308 4.075 0.067 C13 #14 C9 #10 4.313 -0.060 0.032 -0.092 -1.638 4.075 0.067 C13 #14 C10 #11 3.779 -0.046 0.172 -0.218 -1.400 4.075 0.067 C14 #15 N1 #2 2.945 1.217 2.169 -0.951 7.071 3.961 0.070 C14 #15 N2 #3 2.927 1.129 2.045 -0.916 -11.312 3.914 0.070 C14 #15 C3 #4 4.072 -0.067 0.067 -0.134 6.600 4.075 0.067 C14 #15 C5 #6 4.095 -0.066 0.062 -0.129 3.110 4.075 0.067 C14 #15 C10 #11 3.787 -0.047 0.167 -0.214 -1.397 4.075 0.067 C14 #15 C11 #12 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067 C14 #15 C12 #13 3.866 -0.058 0.129 -0.188 -1.310 4.075 0.067 C15 #16 N1 #2 4.249 -0.060 0.028 -0.088 10.529 3.961 0.070 C15 #16 N2 #3 2.903 1.257 2.224 -0.967 -13.711 3.914 0.070 C15 #16 N4 #5 4.064 -0.058 0.028 -0.086 -7.871 3.795 0.067 H9 #17 C7 #8 3.422 -0.007 0.089 -0.096 -0.247 3.793 0.025 H9 #17 C8 #9 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H9 #17 C9 #10 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H9 #17 C13 #14 2.665 0.515 0.907 -0.392 1.974 3.599 0.028 H10 #18 C7 #8 3.892 -0.024 0.018 -0.041 -0.291 3.793 0.025 H10 #18 C8 #9 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025 H10 #18 C12 #13 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025 H10 #18 H9 #17 2.458 0.067 0.214 -0.148 2.234 2.970 0.022 H11 #19 C7 #8 3.424 -0.008 0.088 -0.096 -0.247 3.793 0.025 H11 #19 C11 #12 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H11 #19 C12 #13 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025 H11 #19 C14 #15 2.683 0.473 0.848 -0.376 1.961 3.599 0.028 H11 #19 H10 #18 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H131 #20 N1 #2 2.694 0.513 0.907 -0.394 0.000 3.633 0.028 H131 #20 N2 #3 3.541 -0.030 0.032 -0.062 0.000 3.563 0.030 H131 #20 C3 #4 3.870 -0.024 0.019 -0.043 0.000 3.793 0.025 H131 #20 N4 #5 3.545 -0.031 0.017 -0.048 0.000 3.368 0.034 H131 #20 C5 #6 2.795 0.479 0.833 -0.354 0.000 3.793 0.025 H131 #20 N6 #7 3.059 0.033 0.194 -0.160 0.000 3.563 0.030 H131 #20 C7 #8 2.772 0.531 0.904 -0.374 0.000 3.793 0.025 H131 #20 C11 #12 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H132 #21 C7 #8 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025 H132 #21 C10 #11 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H132 #21 C11 #12 2.609 1.047 1.597 -0.550 0.000 3.793 0.025 H132 #21 H9 #17 2.403 0.105 0.275 -0.171 0.000 2.970 0.022 H133 #22 N1 #2 3.422 -0.023 0.060 -0.084 0.000 3.633 0.028 H133 #22 C5 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H133 #22 N6 #7 2.715 0.374 0.719 -0.346 0.000 3.563 0.030 H133 #22 C7 #8 3.149 0.071 0.235 -0.165 0.000 3.793 0.025 H133 #22 C11 #12 2.979 0.198 0.433 -0.235 0.000 3.793 0.025 H133 #22 H9 #17 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H141 #23 N1 #2 2.773 0.349 0.676 -0.327 0.000 3.633 0.028 H141 #23 N2 #3 2.768 0.283 0.589 -0.306 0.000 3.563 0.030 H141 #23 C3 #4 3.644 -0.023 0.041 -0.064 0.000 3.793 0.025 H141 #23 C5 #6 3.630 -0.023 0.043 -0.065 0.000 3.793 0.025 H141 #23 C7 #8 2.822 0.424 0.757 -0.333 0.000 3.793 0.025 H141 #23 C9 #10 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H142 #24 C7 #8 3.462 -0.012 0.077 -0.089 0.000 3.793 0.025 H142 #24 C9 #10 2.582 1.165 1.753 -0.587 0.000 3.793 0.025 H142 #24 C10 #11 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025 H142 #24 H11 #19 2.320 0.189 0.404 -0.214 0.000 2.970 0.022 H143 #25 N1 #2 3.155 0.020 0.162 -0.142 0.000 3.633 0.028 H143 #25 N2 #3 2.688 0.429 0.798 -0.369 0.000 3.563 0.030 H143 #25 C3 #4 3.868 -0.024 0.019 -0.043 0.000 3.793 0.025 H143 #25 C7 #8 3.003 0.174 0.398 -0.224 0.000 3.793 0.025 H143 #25 C9 #10 3.115 0.090 0.266 -0.177 0.000 3.793 0.025 H151 #26 C3 #4 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025 H152 #27 N2 #3 2.810 0.224 0.502 -0.278 0.000 3.563 0.030 H152 #27 C3 #4 2.959 0.220 0.466 -0.246 0.000 3.793 0.025 H153 #28 N2 #3 2.827 0.203 0.470 -0.267 0.000 3.563 0.030 H153 #28 C3 #4 2.951 0.228 0.478 -0.250 0.000 3.793 0.025 H61 #29 N1 #2 3.331 -0.034 0.030 -0.064 17.462 3.299 0.034 H61 #29 N4 #5 2.604 -0.017 0.010 -0.027 -21.218 2.494 0.018 H62 #30 N1 #2 2.732 0.104 0.335 -0.232 21.223 3.299 0.034 H62 #30 C7 #8 2.882 0.054 0.239 -0.184 -1.042 3.403 0.031 H62 #30 C12 #13 2.878 0.057 0.243 -0.186 -6.511 3.403 0.031 H62 #30 C13 #14 2.902 0.003 0.149 -0.146 6.457 3.276 0.033 H62 #30 H133 #22 2.349 0.044 0.174 -0.130 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOSDIA : 1-DIETHYLENEAMIDOTHIOPHOSPHORYL-2-TRICHLOROMETHYL-DELTA-2-- 9909908411 MOL halgren O E = 45.6577 G = 9.48E-07 MMFF94S New Structure Name/Conformational Index: FOSDIA RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 72 P1 #5 25 N1 #6 8 N2 #7 8 N3 #8 40 N4 #9 9 C1 #10 22 C2 #11 22 C3 #12 22 C4 #13 22 C5 #14 3 C6 #15 1 C7 #16 1 C8 #17 1 H11 #18 5 H12 #19 5 H21 #20 5 H22 #21 5 H31 #22 5 H32 #23 5 H41 #24 5 H42 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 S-P P1 #5 PTET N1 #6 NR N2 #7 NR N3 #8 NC=N N4 #9 N=C C1 #10 CR3R C2 #11 CR3R C3 #12 CR3R C4 #13 CR3R C5 #14 C=N C6 #15 CR C7 #16 CR C8 #17 CR H11 #18 HC H12 #19 HC H21 #20 HC H22 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC H42 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 -0.677 P1 #5 1.489 N1 #6 -0.584 N2 #7 -0.584 N3 #8 -0.695 N4 #9 -0.696 C1 #10 -0.042 C2 #11 -0.042 C3 #12 -0.042 C4 #13 -0.042 C5 #14 0.439 C6 #15 0.246 C7 #16 0.369 C8 #17 0.931 H11 #18 0.100 H12 #19 0.100 H21 #20 0.100 H22 #21 0.100 H31 #22 0.100 H32 #23 0.100 H41 #24 0.100 H42 #25 0.100 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000 P1 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 45.65771 Bond Stretching 2.84611 Angle Bending 20.18125 Out-of-Plane Bending 0.27644 Stretch-Bend 0.11393 Bond Torsion Rotatable Bonds 4.33372 Ring Bonds 11.48504 Total Torsion 15.81876 Nonbonded vdW Repulsion 56.10196 vdW Attraction -39.22281 Net vdW 16.87915 Electrostatic -10.45792 RMS gradient = 3.19E-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 C8 #17 12 1 0 1.811 1.773 0.038 0.290 2.974 CL2 #2 C8 #17 12 1 0 1.776 1.773 0.003 0.002 2.974 CL3 #3 C8 #17 12 1 0 1.769 1.773 -0.004 0.004 2.974 S1 #4 P1 #5 72 25 0 1.960 1.950 0.010 0.026 3.744 P1 #5 N1 #6 25 8 0 1.678 1.660 0.018 0.099 4.629 P1 #5 N2 #7 25 8 0 1.665 1.660 0.005 0.007 4.629 P1 #5 N3 #8 25 40 0 1.654 1.660 -0.006 0.014 4.629 N1 #6 C1 #10 8 22 0 1.459 1.457 0.002 0.001 4.223 N1 #6 C2 #11 8 22 0 1.456 1.457 -0.001 0.000 4.223 N2 #7 C3 #12 8 22 0 1.462 1.457 0.005 0.008 4.223 N2 #7 C4 #13 8 22 0 1.457 1.457 0.000 0.000 4.223 N3 #8 C5 #14 40 3 0 1.397 1.370 0.027 0.307 6.110 N3 #8 C7 #16 40 1 0 1.456 1.446 0.010 0.033 4.922 N4 #9 C5 #14 9 3 0 1.322 1.290 0.032 0.718 10.077 N4 #9 C6 #15 9 1 0 1.468 1.458 0.010 0.033 4.763 C1 #10 C2 #11 22 22 0 1.507 1.499 0.008 0.018 3.969 C1 #10 H11 #18 22 5 0 1.083 1.082 0.001 0.000 5.191 C1 #10 H12 #19 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #11 H21 #20 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #11 H22 #21 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #12 C4 #13 22 22 0 1.499 1.499 0.000 0.000 3.969 C3 #12 H31 #22 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #12 H32 #23 22 5 0 1.082 1.082 0.000 0.000 5.191 C4 #13 H41 #24 22 5 0 1.083 1.082 0.001 0.001 5.191 C4 #13 H42 #25 22 5 0 1.082 1.082 0.000 0.000 5.191 C5 #14 C8 #17 3 1 0 1.561 1.492 0.069 1.257 4.190 C6 #15 C7 #16 1 1 0 1.516 1.508 0.008 0.020 4.258 C6 #15 H61 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #15 H62 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #16 H71 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #16 H72 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.8461 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #5 N1 72 25 8 0 114.366 117.767 -3.401 0.254 0.977 S1 P1 #5 N2 72 25 8 0 119.019 117.767 1.252 0.033 0.977 S1 P1 #5 N3 72 25 40 0 116.653 114.441 2.212 0.109 1.035 N1 P1 #5 N2 8 25 8 0 101.299 105.341 -4.042 0.451 1.224 N1 P1 #5 N3 8 25 40 0 102.530 103.617 -1.087 0.033 1.265 N2 P1 #5 N3 8 25 40 0 100.380 103.617 -3.237 0.297 1.265 P1 N1 #6 C1 25 8 22 0 121.420 115.361 6.059 0.691 0.896 P1 N1 #6 C2 25 8 22 0 122.514 115.361 7.153 0.955 0.896 C1 N1 #6 C2 22 8 22 3 62.259 57.087 5.172 0.118 0.209 P1 N2 #7 C3 25 8 22 0 120.220 115.361 4.859 0.448 0.896 P1 N2 #7 C4 25 8 22 0 123.491 115.361 8.130 1.225 0.896 C3 N2 #7 C4 22 8 22 3 61.799 57.087 4.712 0.098 0.209 P1 N3 #8 C5 25 40 3 0 134.676 121.724 12.952 2.743 0.820 P1 N3 #8 C7 25 40 1 0 115.871 114.483 1.388 0.038 0.912 C5 N3 #8 C7 3 40 1 0 108.188 118.319 -10.131 2.426 1.007 C5 N4 #9 C6 3 9 1 0 107.604 106.409 1.195 0.027 0.878 N1 C1 #10 C2 8 22 22 3 58.786 61.507 -2.721 0.029 0.176 N1 C1 #10 H11 8 22 5 0 116.160 115.758 0.402 0.002 0.621 N1 C1 #10 H12 8 22 5 0 118.751 115.758 2.993 0.119 0.621 C2 C1 #10 H11 22 22 5 0 117.897 117.875 0.022 0.000 0.583 C2 C1 #10 H12 22 22 5 0 118.581 117.875 0.706 0.006 0.583 H11 C1 #10 H12 5 22 5 0 115.140 114.938 0.202 0.000 0.242 N1 C2 #11 C1 8 22 22 3 58.955 61.507 -2.552 0.026 0.176 N1 C2 #11 H21 8 22 5 0 115.937 115.758 0.179 0.000 0.621 N1 C2 #11 H22 8 22 5 0 119.166 115.758 3.408 0.154 0.621 C1 C2 #11 H21 22 22 5 0 118.025 117.875 0.150 0.000 0.583 C1 C2 #11 H22 22 22 5 0 118.308 117.875 0.433 0.002 0.583 H21 C2 #11 H22 5 22 5 0 115.061 114.938 0.123 0.000 0.242 N2 C3 #12 C4 8 22 22 3 58.943 61.507 -2.564 0.026 0.176 N2 C3 #12 H31 8 22 5 0 115.774 115.758 0.016 0.000 0.621 N2 C3 #12 H32 8 22 5 0 118.670 115.758 2.912 0.113 0.621 C4 C3 #12 H31 22 22 5 0 118.352 117.875 0.477 0.003 0.583 C4 C3 #12 H32 22 22 5 0 117.561 117.875 -0.314 0.001 0.583 H31 C3 #12 H32 5 22 5 0 115.716 114.938 0.778 0.003 0.242 N2 C4 #13 C3 8 22 22 3 59.258 61.507 -2.249 0.020 0.176 N2 C4 #13 H41 8 22 5 0 115.893 115.758 0.135 0.000 0.621 N2 C4 #13 H42 8 22 5 0 119.762 115.758 4.004 0.212 0.621 C3 C4 #13 H41 22 22 5 0 118.179 117.875 0.304 0.001 0.583 C3 C4 #13 H42 22 22 5 0 117.699 117.875 -0.176 0.000 0.583 H41 C4 #13 H42 5 22 5 0 114.912 114.938 -0.026 0.000 0.242 N3 C5 #14 N4 40 3 9 0 113.881 128.078 -14.197 4.099 0.844 N3 C5 #14 C8 40 3 1 0 128.334 118.457 9.877 1.949 0.979 N4 C5 #14 C8 9 3 1 0 117.753 119.788 -2.035 0.090 0.978 N4 C6 #15 C7 9 1 1 0 106.667 108.194 -1.527 0.059 1.136 N4 C6 #15 H61 9 1 5 0 109.977 109.894 0.083 0.000 0.733 N4 C6 #15 H62 9 1 5 0 109.917 109.894 0.023 0.000 0.733 C7 C6 #15 H61 1 1 5 0 111.175 110.549 0.626 0.005 0.636 C7 C6 #15 H62 1 1 5 0 111.170 110.549 0.621 0.005 0.636 H61 C6 #15 H62 5 1 5 0 107.942 108.836 -0.894 0.009 0.516 N3 C7 #16 C6 40 1 1 0 103.604 108.678 -5.074 0.660 1.130 N3 C7 #16 H71 40 1 5 0 112.327 109.870 2.457 0.094 0.719 N3 C7 #16 H72 40 1 5 0 111.789 109.870 1.919 0.057 0.719 C6 C7 #16 H71 1 1 5 0 110.105 110.549 -0.444 0.003 0.636 C6 C7 #16 H72 1 1 5 0 109.390 110.549 -1.159 0.019 0.636 H71 C7 #16 H72 5 1 5 0 109.469 108.836 0.633 0.005 0.516 CL1 C8 #17 CL2 12 1 12 0 106.701 110.422 -3.721 0.341 1.096 CL1 C8 #17 CL3 12 1 12 0 105.716 110.422 -4.706 0.550 1.096 CL1 C8 #17 C5 12 1 3 0 110.351 106.064 4.287 0.444 1.136 CL2 C8 #17 CL3 12 1 12 0 113.750 110.422 3.328 0.260 1.096 CL2 C8 #17 C5 12 1 3 0 108.740 106.064 2.676 0.175 1.136 CL3 C8 #17 C5 12 1 3 0 111.432 106.064 5.368 0.691 1.136 TOTAL ANGLE STRAIN ENERGY = 20.1812 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #5 N1 72 25 8 0 114.366 -3.401 0.010 -0.021 0.250 N1 P1 #5 S1 8 25 72 0 114.366 -3.401 0.018 -0.038 0.250 S1 P1 #5 N2 72 25 8 0 119.019 1.252 0.010 0.008 0.250 N2 P1 #5 S1 8 25 72 0 119.019 1.252 0.005 0.004 0.250 S1 P1 #5 N3 72 25 40 0 116.653 2.212 0.010 0.014 0.250 N3 P1 #5 S1 40 25 72 0 116.653 2.212 -0.006 -0.009 0.250 N1 P1 #5 N2 8 25 8 0 101.299 -4.042 0.018 -0.054 0.300 N2 P1 #5 N1 8 25 8 0 101.299 -4.042 0.005 -0.015 0.300 N1 P1 #5 N3 8 25 40 0 102.530 -1.087 0.018 -0.014 0.300 N3 P1 #5 N1 40 25 8 0 102.530 -1.087 -0.006 0.005 0.300 N2 P1 #5 N3 8 25 40 0 100.380 -3.237 0.005 -0.012 0.300 N3 P1 #5 N2 40 25 8 0 100.380 -3.237 -0.006 0.016 0.300 P1 N1 #6 C1 25 8 22 0 121.420 6.059 0.018 0.134 0.500 C1 N1 #6 P1 22 8 25 0 121.420 6.059 0.002 0.009 0.300 P1 N1 #6 C2 25 8 22 0 122.514 7.153 0.018 0.158 0.500 C2 N1 #6 P1 22 8 25 0 122.514 7.153 -0.001 -0.004 0.300 C1 N1 #6 C2 22 8 22 5 62.259 5.172 0.002 0.007 0.300 C2 N1 #6 C1 22 8 22 5 62.259 5.172 -0.001 -0.003 0.300 P1 N2 #7 C3 25 8 22 0 120.220 4.859 0.005 0.029 0.500 C3 N2 #7 P1 22 8 25 0 120.220 4.859 0.005 0.019 0.300 P1 N2 #7 C4 25 8 22 0 123.491 8.130 0.005 0.049 0.500 C4 N2 #7 P1 22 8 25 0 123.491 8.130 0.000 0.002 0.300 C3 N2 #7 C4 22 8 22 5 61.799 4.712 0.005 0.018 0.300 C4 N2 #7 C3 22 8 22 5 61.799 4.712 0.000 0.001 0.300 P1 N3 #8 C5 25 40 3 0 134.676 12.952 -0.006 -0.105 0.500 C5 N3 #8 P1 3 40 25 0 134.676 12.952 0.027 0.265 0.300 P1 N3 #8 C7 25 40 1 0 115.871 1.388 -0.006 -0.011 0.500 C7 N3 #8 P1 1 40 25 0 115.871 1.388 0.010 0.010 0.300 C5 N3 #8 C7 3 40 1 0 108.188 -10.131 0.027 -0.207 0.300 C7 N3 #8 C5 1 40 3 0 108.188 -10.131 0.010 -0.075 0.300 C5 N4 #9 C6 3 9 1 0 107.604 1.195 0.032 0.057 0.580 C6 N4 #9 C5 1 9 3 0 107.604 1.195 0.010 0.010 0.326 N1 C1 #10 C2 8 22 22 5 58.786 -2.721 0.002 -0.004 0.300 C2 C1 #10 N1 22 22 8 5 58.786 -2.721 0.008 -0.017 0.300 N1 C1 #10 H11 8 22 5 0 116.160 0.402 0.002 0.001 0.300 H11 C1 #10 N1 5 22 8 0 116.160 0.402 0.001 0.000 0.100 N1 C1 #10 H12 8 22 5 0 118.751 2.993 0.002 0.004 0.300 H12 C1 #10 N1 5 22 8 0 118.751 2.993 0.001 0.001 0.100 C2 C1 #10 H11 22 22 5 0 117.897 0.022 0.008 0.000 0.108 H11 C1 #10 C2 5 22 22 0 117.897 0.022 0.001 0.000 0.181 C2 C1 #10 H12 22 22 5 0 118.581 0.706 0.008 0.002 0.108 H12 C1 #10 C2 5 22 22 0 118.581 0.706 0.001 0.000 0.181 H11 C1 #10 H12 5 22 5 0 115.140 0.202 0.001 0.000 0.254 H12 C1 #10 H11 5 22 5 0 115.140 0.202 0.001 0.000 0.254 N1 C2 #11 C1 8 22 22 5 58.955 -2.552 -0.001 0.001 0.300 C1 C2 #11 N1 22 22 8 5 58.955 -2.552 0.008 -0.016 0.300 N1 C2 #11 H21 8 22 5 0 115.937 0.179 -0.001 0.000 0.300 H21 C2 #11 N1 5 22 8 0 115.937 0.179 0.001 0.000 0.100 N1 C2 #11 H22 8 22 5 0 119.166 3.408 -0.001 -0.002 0.300 H22 C2 #11 N1 5 22 8 0 119.166 3.408 0.000 0.000 0.100 C1 C2 #11 H21 22 22 5 0 118.025 0.150 0.008 0.000 0.108 H21 C2 #11 C1 5 22 22 0 118.025 0.150 0.001 0.000 0.181 C1 C2 #11 H22 22 22 5 0 118.308 0.433 0.008 0.001 0.108 H22 C2 #11 C1 5 22 22 0 118.308 0.433 0.000 0.000 0.181 H21 C2 #11 H22 5 22 5 0 115.061 0.123 0.001 0.000 0.254 H22 C2 #11 H21 5 22 5 0 115.061 0.123 0.000 0.000 0.254 N2 C3 #12 C4 8 22 22 5 58.943 -2.564 0.005 -0.010 0.300 C4 C3 #12 N2 22 22 8 5 58.943 -2.564 0.000 0.000 0.300 N2 C3 #12 H31 8 22 5 0 115.774 0.016 0.005 0.000 0.300 H31 C3 #12 N2 5 22 8 0 115.774 0.016 0.000 0.000 0.100 N2 C3 #12 H32 8 22 5 0 118.670 2.912 0.005 0.011 0.300 H32 C3 #12 N2 5 22 8 0 118.670 2.912 0.000 0.000 0.100 C4 C3 #12 H31 22 22 5 0 118.352 0.477 0.000 0.000 0.108 H31 C3 #12 C4 5 22 22 0 118.352 0.477 0.000 0.000 0.181 C4 C3 #12 H32 22 22 5 0 117.561 -0.314 0.000 0.000 0.108 H32 C3 #12 C4 5 22 22 0 117.561 -0.314 0.000 0.000 0.181 H31 C3 #12 H32 5 22 5 0 115.716 0.778 0.000 0.000 0.254 H32 C3 #12 H31 5 22 5 0 115.716 0.778 0.000 0.000 0.254 N2 C4 #13 C3 8 22 22 5 59.258 -2.249 0.000 -0.001 0.300 C3 C4 #13 N2 22 22 8 5 59.258 -2.249 0.000 0.000 0.300 N2 C4 #13 H41 8 22 5 0 115.893 0.135 0.000 0.000 0.300 H41 C4 #13 N2 5 22 8 0 115.893 0.135 0.001 0.000 0.100 N2 C4 #13 H42 8 22 5 0 119.762 4.004 0.000 0.001 0.300 H42 C4 #13 N2 5 22 8 0 119.762 4.004 0.000 0.000 0.100 C3 C4 #13 H41 22 22 5 0 118.179 0.304 0.000 0.000 0.108 H41 C4 #13 C3 5 22 22 0 118.179 0.304 0.001 0.000 0.181 C3 C4 #13 H42 22 22 5 0 117.699 -0.176 0.000 0.000 0.108 H42 C4 #13 C3 5 22 22 0 117.699 -0.176 0.000 0.000 0.181 H41 C4 #13 H42 5 22 5 0 114.912 -0.026 0.001 0.000 0.254 H42 C4 #13 H41 5 22 5 0 114.912 -0.026 0.000 0.000 0.254 N3 C5 #14 N4 40 3 9 0 113.881 -14.197 0.027 -0.252 0.260 N4 C5 #14 N3 9 3 40 0 113.881 -14.197 0.032 -0.788 0.680 N3 C5 #14 C8 40 3 1 0 128.334 9.877 0.027 0.202 0.300 C8 C5 #14 N3 1 3 40 0 128.334 9.877 0.069 0.514 0.300 N4 C5 #14 C8 9 3 1 0 117.753 -2.035 0.032 -0.050 0.300 C8 C5 #14 N4 1 3 9 0 117.753 -2.035 0.069 -0.106 0.300 N4 C6 #15 C7 9 1 1 0 106.667 -1.527 0.010 -0.011 0.300 C7 C6 #15 N4 1 1 9 0 106.667 -1.527 0.008 -0.009 0.300 N4 C6 #15 H61 9 1 5 0 109.977 0.083 0.010 0.001 0.418 H61 C6 #15 N4 5 1 9 0 109.977 0.083 0.002 0.000 0.040 N4 C6 #15 H62 9 1 5 0 109.917 0.023 0.010 0.000 0.418 H62 C6 #15 N4 5 1 9 0 109.917 0.023 0.002 0.000 0.040 C7 C6 #15 H61 1 1 5 0 111.175 0.626 0.008 0.003 0.227 H61 C6 #15 C7 5 1 1 0 111.175 0.626 0.002 0.000 0.070 C7 C6 #15 H62 1 1 5 0 111.170 0.621 0.008 0.003 0.227 H62 C6 #15 C7 5 1 1 0 111.170 0.621 0.002 0.000 0.070 H61 C6 #15 H62 5 1 5 0 107.942 -0.894 0.002 -0.001 0.115 H62 C6 #15 H61 5 1 5 0 107.942 -0.894 0.002 -0.001 0.115 N3 C7 #16 C6 40 1 1 0 103.604 -5.074 0.010 -0.037 0.300 C6 C7 #16 N3 1 1 40 0 103.604 -5.074 0.008 -0.032 0.300 N3 C7 #16 H71 40 1 5 0 112.327 2.457 0.010 0.020 0.335 H71 C7 #16 N3 5 1 40 0 112.327 2.457 0.002 0.000 0.023 N3 C7 #16 H72 40 1 5 0 111.789 1.919 0.010 0.016 0.335 H72 C7 #16 N3 5 1 40 0 111.789 1.919 0.001 0.000 0.023 C6 C7 #16 H71 1 1 5 0 110.105 -0.444 0.008 -0.002 0.227 H71 C7 #16 C6 5 1 1 0 110.105 -0.444 0.002 0.000 0.070 C6 C7 #16 H72 1 1 5 0 109.390 -1.159 0.008 -0.005 0.227 H72 C7 #16 C6 5 1 1 0 109.390 -1.159 0.001 0.000 0.070 H71 C7 #16 H72 5 1 5 0 109.469 0.633 0.002 0.000 0.115 H72 C7 #16 H71 5 1 5 0 109.469 0.633 0.001 0.000 0.115 CL1 C8 #17 CL2 12 1 12 0 106.701 -3.721 0.038 -0.182 0.508 CL2 C8 #17 CL1 12 1 12 0 106.701 -3.721 0.003 -0.016 0.508 CL1 C8 #17 CL3 12 1 12 0 105.716 -4.706 0.038 -0.230 0.508 CL3 C8 #17 CL1 12 1 12 0 105.716 -4.706 -0.004 0.025 0.508 CL1 C8 #17 C5 12 1 3 0 110.351 4.287 0.038 0.206 0.500 C5 C8 #17 CL1 3 1 12 0 110.351 4.287 0.069 0.223 0.300 CL2 C8 #17 CL3 12 1 12 0 113.750 3.328 0.003 0.014 0.508 CL3 C8 #17 CL2 12 1 12 0 113.750 3.328 -0.004 -0.018 0.508 CL2 C8 #17 C5 12 1 3 0 108.740 2.676 0.003 0.011 0.500 C5 C8 #17 CL2 3 1 12 0 108.740 2.676 0.069 0.139 0.300 CL3 C8 #17 C5 12 1 3 0 111.432 5.368 -0.004 -0.028 0.500 C5 C8 #17 CL3 3 1 12 0 111.432 5.368 0.069 0.280 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1139 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C2 #11 25 8 22 22 -54.571 0.000 0.000 P1 N1 C2 C1 #10 25 8 22 22 55.548 0.000 0.000 C1 N1 C2 P1 #5 22 8 22 25 -51.782 0.000 0.000 P1 N2 C3 C4 #13 25 8 22 22 -53.410 0.000 0.000 P1 N2 C4 C3 #12 25 8 22 22 56.296 0.000 0.000 C3 N2 C4 P1 #5 22 8 22 25 -51.929 0.000 0.000 P1 N3 C5 C7 #16 25 40 3 1 13.186 0.114 0.030 P1 N3 C7 C5 #14 25 40 1 3 -10.386 0.071 0.030 C5 N3 C7 P1 #5 3 40 1 25 9.831 0.064 0.030 N3 C5 N4 C8 #17 40 3 9 1 1.680 0.008 0.130 N3 C5 C8 N4 #9 40 3 1 9 -1.959 0.011 0.130 N4 C5 C8 N3 #8 9 3 1 40 1.736 0.009 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2764 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C8 #17 C5 #14 N3 12 1 3 40 0 -170.547 0.029 0.000 0.400 0.300 CL1 C8 #17 C5 #14 N4 12 1 3 9 0 11.667 0.289 0.000 0.400 0.300 CL2 C8 #17 C5 #14 N3 12 1 3 40 0 72.741 0.397 0.000 0.400 0.300 CL2 C8 #17 C5 #14 N4 12 1 3 9 0 -105.045 0.629 0.000 0.400 0.300 CL3 C8 #17 C5 #14 N3 12 1 3 40 0 -53.420 0.267 0.000 0.400 0.300 CL3 C8 #17 C5 #14 N4 12 1 3 9 0 128.794 0.527 0.000 0.400 0.300 S1 P1 #5 N1 #6 C1 72 25 8 22 0 -40.568 0.075 0.000 0.000 0.316 S1 P1 #5 N1 #6 C2 72 25 8 22 0 34.512 0.121 0.000 0.000 0.316 S1 P1 #5 N2 #7 C3 72 25 8 22 0 -66.115 0.008 0.000 0.000 0.316 S1 P1 #5 N2 #7 C4 72 25 8 22 0 8.201 0.302 0.000 0.000 0.316 S1 P1 #5 N3 #8 C5 72 25 40 3 0 -46.506 0.038 0.000 0.000 0.316 S1 P1 #5 N3 #8 C7 72 25 40 1 0 148.180 0.173 0.000 0.000 0.316 P1 N1 #6 C1 #10 C2 25 8 22 22 0 112.978 0.287 0.000 0.000 0.297 P1 N1 #6 C1 #10 H11 25 8 22 5 0 -138.850 0.230 0.000 0.000 0.297 P1 N1 #6 C1 #10 H12 25 8 22 5 0 5.185 0.292 0.000 0.000 0.297 P1 N1 #6 C2 #11 C1 25 8 22 22 0 -111.300 0.282 0.000 0.000 0.297 P1 N1 #6 C2 #11 H21 25 8 22 5 0 140.214 0.221 0.000 0.000 0.297 P1 N1 #6 C2 #11 H22 25 8 22 5 0 -3.967 0.294 0.000 0.000 0.297 P1 N2 #7 C3 #12 C4 25 8 22 22 0 114.347 0.291 0.000 0.000 0.297 P1 N2 #7 C3 #12 H31 25 8 22 5 0 -136.699 0.244 0.000 0.000 0.297 P1 N2 #7 C3 #12 H32 25 8 22 5 0 7.712 0.285 0.000 0.000 0.297 P1 N2 #7 C4 #13 C3 25 8 22 22 0 -109.271 0.274 0.000 0.000 0.297 P1 N2 #7 C4 #13 H41 25 8 22 5 0 141.942 0.209 0.000 0.000 0.297 P1 N2 #7 C4 #13 H42 25 8 22 5 0 -2.837 0.295 0.000 0.000 0.297 P1 N3 #8 C5 #14 N4 25 40 3 9 0 -168.335 0.159 0.000 3.900 0.000 P1 N3 #8 C5 #14 C8 25 40 3 1 0 13.807 0.222 0.000 3.900 0.000 P1 N3 #8 C7 #16 C6 25 40 1 1 0 169.942 0.017 0.000 0.000 0.250 P1 N3 #8 C7 #16 H71 25 40 1 5 0 51.144 0.013 0.000 0.000 0.250 P1 N3 #8 C7 #16 H72 25 40 1 5 0 -72.374 0.025 0.000 0.000 0.250 N1 P1 #5 N2 #7 C3 8 25 8 22 0 60.181 0.000 0.000 0.000 0.316 N1 P1 #5 N2 #7 C4 8 25 8 22 0 134.496 0.273 0.000 0.000 0.316 N1 P1 #5 N3 #8 C5 8 25 40 3 0 -172.268 0.013 0.000 0.000 0.316 N1 P1 #5 N3 #8 C7 8 25 40 1 0 22.418 0.219 0.000 0.000 0.316 N1 C1 #10 C2 #11 H21 8 22 22 5 0 104.947 0.201 0.000 0.000 0.236 N1 C1 #10 C2 #11 H22 8 22 22 5 0 -108.776 0.216 0.000 0.000 0.236 N1 C2 #11 C1 #10 H11 8 22 22 5 0 -105.219 0.202 0.000 0.000 0.236 N1 C2 #11 C1 #10 H12 8 22 22 5 0 108.081 0.214 0.000 0.000 0.236 N2 P1 #5 N1 #6 C1 8 25 8 22 0 -169.880 0.022 0.000 0.000 0.316 N2 P1 #5 N1 #6 C2 8 25 8 22 0 -94.800 0.197 0.000 0.000 0.316 N2 P1 #5 N3 #8 C5 8 25 40 3 0 83.565 0.106 0.000 0.000 0.316 N2 P1 #5 N3 #8 C7 8 25 40 1 0 -81.749 0.092 0.000 0.000 0.316 N2 C3 #12 C4 #13 H41 8 22 22 5 0 104.938 0.201 0.000 0.000 0.236 N2 C3 #12 C4 #13 H42 8 22 22 5 0 -109.881 0.220 0.000 0.000 0.236 N2 C4 #13 C3 #12 H31 8 22 22 5 0 -104.584 0.200 0.000 0.000 0.236 N2 C4 #13 C3 #12 H32 8 22 22 5 0 108.507 0.215 0.000 0.000 0.236 N3 P1 #5 N1 #6 C1 40 25 8 22 0 86.669 0.131 0.000 0.000 0.316 N3 P1 #5 N1 #6 C2 40 25 8 22 0 161.749 0.067 0.000 0.000 0.316 N3 P1 #5 N2 #7 C3 40 25 8 22 0 165.341 0.044 0.000 0.000 0.316 N3 P1 #5 N2 #7 C4 40 25 8 22 0 -120.344 0.316 0.000 0.000 0.316 N3 C5 #14 N4 #9 C6 40 3 9 1 5 2.548 0.024 0.000 12.000 0.000 N3 C7 #16 C6 #15 N4 40 1 1 9 5 0.529 1.700 0.200 -0.800 1.500 N3 C7 #16 C6 #15 H61 40 1 1 5 0 120.425 0.300 0.000 0.000 0.300 N3 C7 #16 C6 #15 H62 40 1 1 5 0 -119.291 0.300 0.000 0.000 0.300 N4 C5 #14 N3 #8 C7 9 3 40 1 5 -2.229 0.005 0.000 3.600 0.000 N4 C6 #15 C7 #16 H71 9 1 1 5 0 120.848 0.300 0.000 0.000 0.300 N4 C6 #15 C7 #16 H72 9 1 1 5 0 -118.814 0.300 0.000 0.000 0.300 C1 N1 #6 C2 #11 H21 22 8 22 5 0 -108.486 0.271 0.000 0.000 0.297 C1 N1 #6 C2 #11 H22 22 8 22 5 0 107.333 0.266 0.000 0.000 0.297 C2 N1 #6 C1 #10 H11 22 8 22 5 0 108.172 0.269 0.000 0.000 0.297 C2 N1 #6 C1 #10 H12 22 8 22 5 0 -107.793 0.268 0.000 0.000 0.297 C3 N2 #7 C4 #13 H41 22 8 22 5 0 -108.787 0.272 0.000 0.000 0.297 C3 N2 #7 C4 #13 H42 22 8 22 5 0 106.434 0.261 0.000 0.000 0.297 C4 N2 #7 C3 #12 H31 22 8 22 5 0 108.953 0.273 0.000 0.000 0.297 C4 N2 #7 C3 #12 H32 22 8 22 5 0 -106.636 0.262 0.000 0.000 0.297 C5 N3 #8 C7 #16 C6 3 40 1 1 5 0.881 0.297 0.000 0.000 0.297 C5 N3 #8 C7 #16 H71 3 40 1 5 0 -117.917 0.249 0.000 0.000 0.250 C5 N3 #8 C7 #16 H72 3 40 1 5 0 118.565 0.250 0.000 0.000 0.250 C5 N4 #9 C6 #15 C7 3 9 1 1 5 -1.831 0.000 0.000 0.000 0.000 C5 N4 #9 C6 #15 H61 3 9 1 5 0 -122.497 -0.542 0.204 -0.335 -0.352 C5 N4 #9 C6 #15 H62 3 9 1 5 0 118.795 -0.556 0.204 -0.335 -0.352 C6 N4 #9 C5 #14 C8 1 9 3 1 0 -179.351 0.002 0.000 16.000 0.000 C7 N3 #8 C5 #14 C8 1 40 3 1 0 179.914 0.000 0.000 3.900 0.000 H11 C1 #10 C2 #11 H21 5 22 22 5 0 -0.271 0.236 0.000 0.000 0.236 H11 C1 #10 C2 #11 H22 5 22 22 5 0 146.005 0.143 0.000 0.000 0.236 H12 C1 #10 C2 #11 H21 5 22 22 5 0 -146.972 0.137 0.000 0.000 0.236 H12 C1 #10 C2 #11 H22 5 22 22 5 0 -0.696 0.236 0.000 0.000 0.236 H31 C3 #12 C4 #13 H41 5 22 22 5 0 0.354 0.236 0.000 0.000 0.236 H31 C3 #12 C4 #13 H42 5 22 22 5 0 145.535 0.145 0.000 0.000 0.236 H32 C3 #12 C4 #13 H41 5 22 22 5 0 -146.555 0.139 0.000 0.000 0.236 H32 C3 #12 C4 #13 H42 5 22 22 5 0 -1.374 0.236 0.000 0.000 0.236 H61 C6 #15 C7 #16 H71 5 1 1 5 0 -119.256 -0.668 0.284 -1.386 0.314 H61 C6 #15 C7 #16 H72 5 1 1 5 0 1.081 0.597 0.284 -1.386 0.314 H62 C6 #15 C7 #16 H71 5 1 1 5 0 1.028 0.597 0.284 -1.386 0.314 H62 C6 #15 C7 #16 H72 5 1 1 5 0 121.366 -0.629 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.8188 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.755 16.879 56.102 -39.223 -10.458 4.334 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #4 CL1 #1 5.526 -0.104 0.014 -0.118 11.698 4.441 0.248 S1 #4 CL2 #2 3.518 1.736 3.985 -2.248 18.279 4.441 0.248 S1 #4 CL3 #3 3.538 1.585 3.755 -2.170 18.180 4.441 0.248 P1 #5 CL2 #2 4.056 -0.248 0.172 -0.420 -34.926 3.930 0.258 P1 #5 CL3 #3 3.536 -0.063 0.965 -1.029 -39.992 3.930 0.258 N2 #7 CL3 #3 3.529 0.091 0.793 -0.702 15.712 4.059 0.141 N3 #8 CL1 #1 4.136 -0.133 0.089 -0.222 11.994 3.995 0.139 N3 #8 CL2 #2 3.454 0.119 0.839 -0.720 14.330 3.995 0.139 N3 #8 CL3 #3 3.348 0.321 1.200 -0.880 14.773 3.995 0.139 N4 #9 CL1 #1 2.870 3.195 5.366 -2.171 17.213 3.952 0.137 N4 #9 CL2 #2 3.574 -0.047 0.483 -0.529 13.873 3.952 0.137 N4 #9 CL3 #3 3.803 -0.129 0.223 -0.353 13.045 3.952 0.137 N4 #9 S1 #4 5.014 -0.071 0.018 -0.088 30.909 4.351 0.112 N4 #9 P1 #5 3.900 -0.130 0.086 -0.216 -65.348 3.762 0.137 N4 #9 N2 #7 4.393 -0.051 0.016 -0.067 30.373 3.917 0.071 C1 #10 S1 #4 3.450 1.007 2.172 -1.164 2.024 4.407 0.119 C1 #10 N2 #7 3.982 -0.070 0.076 -0.145 1.515 4.006 0.070 C1 #10 N3 #8 3.427 0.043 0.388 -0.345 2.091 3.938 0.070 C2 #11 S1 #4 3.430 1.098 2.305 -1.207 2.036 4.407 0.119 C2 #11 N2 #7 3.503 0.032 0.367 -0.335 1.719 4.006 0.070 C2 #11 N3 #8 3.978 -0.069 0.061 -0.130 1.805 3.938 0.070 C3 #12 CL3 #3 4.605 -0.091 0.025 -0.115 0.869 4.038 0.136 C3 #12 S1 #4 3.743 0.189 0.877 -0.688 1.868 4.407 0.119 C3 #12 N1 #6 3.112 0.666 1.385 -0.719 1.932 4.006 0.070 C3 #12 N3 #8 3.937 -0.070 0.070 -0.140 1.824 3.938 0.070 C3 #12 C1 #10 4.443 -0.050 0.016 -0.066 0.130 3.984 0.068 C3 #12 C2 #11 3.468 0.041 0.375 -0.334 0.166 3.984 0.068 C4 #13 CL3 #3 3.320 0.485 1.460 -0.975 1.200 4.038 0.136 C4 #13 S1 #4 3.462 0.954 2.092 -1.138 2.017 4.407 0.119 C4 #13 N1 #6 3.849 -0.065 0.116 -0.182 1.567 4.006 0.070 C4 #13 N3 #8 3.712 -0.058 0.147 -0.205 1.933 3.938 0.070 C4 #13 C2 #11 4.468 -0.049 0.015 -0.064 0.130 3.984 0.068 C5 #14 S1 #4 3.744 0.189 0.876 -0.687 -19.520 4.407 0.119 C5 #14 N1 #6 3.986 -0.070 0.074 -0.144 -15.816 4.006 0.070 C5 #14 N2 #7 3.453 0.067 0.435 -0.368 -18.225 4.006 0.070 C5 #14 C4 #13 4.295 -0.057 0.026 -0.083 -1.409 3.984 0.068 C6 #15 CL1 #1 4.330 -0.115 0.051 -0.166 -5.409 4.017 0.136 C6 #15 CL2 #2 4.699 -0.080 0.017 -0.097 -4.988 4.017 0.136 C6 #15 CL3 #3 4.858 -0.067 0.011 -0.078 -4.827 4.017 0.136 C6 #15 P1 #5 3.889 -0.130 0.112 -0.242 23.162 3.842 0.131 C6 #15 N1 #6 4.239 -0.062 0.031 -0.093 -11.121 3.984 0.070 C6 #15 N2 #7 4.341 -0.057 0.023 -0.080 -10.863 3.984 0.070 C7 #16 CL2 #2 4.653 -0.084 0.020 -0.103 -7.558 4.017 0.136 C7 #16 CL3 #3 4.649 -0.084 0.020 -0.104 -7.564 4.017 0.136 C7 #16 S1 #4 4.327 -0.116 0.142 -0.258 -14.226 4.393 0.117 C7 #16 N1 #6 2.733 3.059 4.648 -1.589 -19.288 3.984 0.070 C7 #16 N2 #7 3.238 0.312 0.849 -0.537 -16.326 3.984 0.070 C7 #16 C1 #10 3.462 0.032 0.358 -0.326 -1.466 3.961 0.068 C7 #16 C2 #11 4.165 -0.062 0.035 -0.097 -1.221 3.961 0.068 C7 #16 C3 #12 4.490 -0.046 0.013 -0.059 -1.134 3.961 0.068 C8 #17 S1 #4 3.729 0.190 0.869 -0.679 -55.412 4.393 0.117 C8 #17 P1 #5 3.540 -0.081 0.366 -0.447 96.174 3.842 0.131 C8 #17 N2 #7 4.100 -0.067 0.048 -0.116 -43.494 3.984 0.070 C8 #17 C4 #13 4.473 -0.047 0.014 -0.061 -2.871 3.961 0.068 C8 #17 C6 #15 3.735 -0.059 0.132 -0.192 15.071 3.938 0.068 C8 #17 C7 #16 3.841 -0.066 0.093 -0.160 21.997 3.938 0.068 H11 #18 S1 #4 4.497 -0.032 0.015 -0.046 -4.946 4.182 0.037 H11 #18 P1 #5 3.604 -0.056 0.034 -0.091 10.149 3.449 0.061 H11 #18 C7 #16 3.616 -0.028 0.026 -0.054 3.343 3.599 0.028 H12 #19 S1 #4 3.032 0.890 1.490 -0.599 -7.299 4.182 0.037 H12 #19 P1 #5 2.897 0.132 0.509 -0.377 12.586 3.449 0.061 H12 #19 N3 #8 3.515 -0.030 0.035 -0.065 -6.474 3.563 0.030 H12 #19 C7 #16 3.836 -0.025 0.012 -0.037 3.154 3.599 0.028 H21 #20 S1 #4 4.472 -0.033 0.016 -0.048 -4.974 4.182 0.037 H21 #20 P1 #5 3.617 -0.056 0.033 -0.089 10.112 3.449 0.061 H21 #20 C3 #12 3.756 -0.026 0.018 -0.044 -0.366 3.633 0.027 H21 #20 H11 #18 2.523 0.034 0.159 -0.125 0.968 2.970 0.022 H21 #20 H12 #19 3.125 -0.020 0.011 -0.031 0.785 2.970 0.022 H22 #21 S1 #4 3.000 1.006 1.647 -0.640 -7.374 4.182 0.037 H22 #21 P1 #5 2.925 0.101 0.456 -0.354 12.468 3.449 0.061 H22 #21 N2 #7 3.661 -0.028 0.028 -0.056 -5.225 3.667 0.028 H22 #21 C3 #12 3.438 -0.024 0.055 -0.079 -0.400 3.633 0.027 H22 #21 H11 #18 3.118 -0.020 0.012 -0.031 0.786 2.970 0.022 H22 #21 H12 #19 2.538 0.028 0.148 -0.120 0.962 2.970 0.022 H31 #22 P1 #5 3.569 -0.058 0.039 -0.097 10.248 3.449 0.061 H31 #22 N1 #6 3.692 -0.028 0.025 -0.053 -5.182 3.667 0.028 H32 #23 S1 #4 3.484 0.099 0.345 -0.245 -6.365 4.182 0.037 H32 #23 P1 #5 2.866 0.171 0.575 -0.404 12.720 3.449 0.061 H32 #23 N1 #6 3.005 0.105 0.308 -0.202 -6.347 3.667 0.028 H32 #23 C2 #11 2.909 0.161 0.394 -0.232 -0.471 3.633 0.027 H32 #23 H22 #21 2.635 0.001 0.095 -0.094 1.237 2.970 0.022 H41 #24 CL3 #3 3.437 -0.035 0.139 -0.174 -2.762 3.713 0.053 H41 #24 S1 #4 4.432 -0.033 0.018 -0.051 -5.018 4.182 0.037 H41 #24 P1 #5 3.623 -0.056 0.032 -0.088 10.098 3.449 0.061 H41 #24 H31 #22 2.525 0.034 0.158 -0.124 0.967 2.970 0.022 H41 #24 H32 #23 3.110 -0.020 0.012 -0.032 0.788 2.970 0.022 H42 #25 CL3 #3 3.058 0.180 0.552 -0.371 -3.099 3.713 0.053 H42 #25 S1 #4 2.980 1.087 1.755 -0.669 -7.423 4.182 0.037 H42 #25 P1 #5 2.948 0.079 0.415 -0.336 12.370 3.449 0.061 H42 #25 H31 #22 3.109 -0.020 0.012 -0.032 0.789 2.970 0.022 H42 #25 H32 #23 2.503 0.043 0.174 -0.131 0.975 2.970 0.022 H61 #26 N3 #8 3.097 0.020 0.168 -0.148 0.000 3.563 0.030 H61 #26 C5 #14 3.011 0.082 0.268 -0.186 0.000 3.633 0.027 H62 #27 N3 #8 3.089 0.022 0.173 -0.151 0.000 3.563 0.030 H62 #27 C5 #14 2.987 0.098 0.294 -0.196 0.000 3.633 0.027 H71 #28 P1 #5 2.842 0.206 0.632 -0.427 0.000 3.449 0.061 H71 #28 N1 #6 2.705 0.534 0.931 -0.397 0.000 3.667 0.028 H71 #28 N2 #7 2.916 0.182 0.427 -0.245 0.000 3.667 0.028 H71 #28 N4 #9 3.142 -0.008 0.115 -0.123 0.000 3.489 0.031 H71 #28 C1 #10 3.706 -0.027 0.021 -0.048 0.000 3.633 0.027 H71 #28 C5 #14 3.062 0.055 0.222 -0.167 0.000 3.633 0.027 H71 #28 H61 #26 2.892 -0.021 0.030 -0.051 0.000 2.970 0.022 H71 #28 H62 #27 2.288 0.232 0.466 -0.234 0.000 2.970 0.022 H72 #29 S1 #4 4.505 -0.032 0.014 -0.046 0.000 4.182 0.037 H72 #29 P1 #5 3.001 0.037 0.337 -0.300 0.000 3.449 0.061 H72 #29 N1 #6 2.593 0.877 1.397 -0.520 0.000 3.667 0.028 H72 #29 N2 #7 3.922 -0.024 0.012 -0.036 0.000 3.667 0.028 H72 #29 N4 #9 3.120 -0.004 0.125 -0.129 0.000 3.489 0.031 H72 #29 C1 #10 2.865 0.207 0.463 -0.256 0.000 3.633 0.027 H72 #29 C2 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027 H72 #29 C5 #14 3.060 0.055 0.223 -0.167 0.000 3.633 0.027 H72 #29 H11 #18 2.785 -0.017 0.049 -0.066 0.000 2.970 0.022 H72 #29 H61 #26 2.275 0.252 0.494 -0.243 0.000 2.970 0.022 H72 #29 H62 #27 2.895 -0.021 0.030 -0.051 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOVHUT : 6-(BETA-D-RIBOFURANOSYL)(1,3,5)TRIAZINE-2,4-DIAMINE HEMIHYD 9909908411 MOL halgren O E = -292.2655 G = 7.07E-07 MMFF94S New Structure Name/Conformational Index: FOVHUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 11 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 9 C21 #2 3 N21 #3 40 H121 #4 28 H221 #5 28 N31 #6 9 C41 #7 1 N41 #8 8 H414 #9 23 H241 #10 23 N51 #11 40 C61 #12 3 C11_ #13 1 H1 #14 5 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 N=C C21 #2 C=N N21 #3 NC=N H121 #4 HNCN H221 #5 HNCN N31 #6 N=C C41 #7 CR N41 #8 NR H414 #9 HNR H241 #10 HNR N51 #11 NC=N C61 #12 C=N C11_ #13 CR H1 #14 HC H2 #15 HNCN H3 #16 HC H4 #17 HC H5 #18 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.661 C21 #2 0.711 N21 #3 -0.850 H121 #4 0.400 H221 #5 0.400 N31 #6 -0.696 C41 #7 0.885 N41 #8 -0.990 H414 #9 0.360 H241 #10 0.360 N51 #11 -0.819 C61 #12 0.439 C11_ #13 0.061 H1 #14 0.000 H2 #15 0.400 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 C21 #2 0.000 N21 #3 0.000 H121 #4 0.000 H221 #5 0.000 N31 #6 0.000 C41 #7 0.000 N41 #8 0.000 H414 #9 0.000 H241 #10 0.000 N51 #11 0.000 C61 #12 0.000 C11_ #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -292.26552 Bond Stretching 1.22180 Angle Bending 16.03801 Out-of-Plane Bending 0.27111 Stretch-Bend 0.54851 Bond Torsion Rotatable Bonds 1.80234 Ring Bonds 0.63925 Total Torsion 2.44159 Nonbonded vdW Repulsion 19.72796 vdW Attraction -10.25875 Net vdW 9.46921 Electrostatic -322.25575 RMS gradient = 4.40E-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 ---------------------------------------------------------------------------------------- N11 #1 C21 #2 9 3 1 1.361 1.364 -0.003 0.004 6.273 N11 #1 C61 #12 9 3 0 1.291 1.290 0.001 0.001 10.077 C21 #2 N21 #3 3 40 0 1.349 1.370 -0.021 0.210 6.110 C21 #2 N31 #6 3 9 0 1.288 1.290 -0.002 0.002 10.077 N21 #3 H121 #4 40 28 0 1.007 1.018 -0.011 0.056 6.576 N21 #3 H221 #5 40 28 0 1.006 1.018 -0.012 0.064 6.576 N31 #6 C41 #7 9 1 0 1.440 1.458 -0.018 0.114 4.763 C41 #7 N41 #8 1 8 0 1.441 1.451 -0.010 0.037 5.084 C41 #7 N51 #11 1 40 0 1.411 1.446 -0.035 0.463 4.922 C41 #7 H1 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 N41 #8 H414 #9 8 23 0 1.018 1.019 -0.001 0.000 6.490 N41 #8 H241 #10 8 23 0 1.017 1.019 -0.002 0.001 6.490 N51 #11 C61 #12 40 3 0 1.351 1.370 -0.019 0.169 6.110 N51 #11 H2 #15 40 28 0 1.008 1.018 -0.010 0.046 6.576 C61 #12 C11_ #13 3 1 0 1.505 1.492 0.013 0.048 4.190 C11_ #13 H3 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C11_ #13 H4 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C11_ #13 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2218 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 N11 #1 C61 3 9 3 1 117.369 111.488 5.881 0.876 1.204 N11 C21 #2 N21 9 3 40 1 115.827 124.152 -8.325 1.636 1.018 N11 C21 #2 N31 9 3 9 1 125.670 120.094 5.576 0.733 1.119 N21 C21 #2 N31 40 3 9 0 118.500 128.078 -9.578 1.811 0.844 C21 N21 #3 H121 3 40 28 0 119.063 114.808 4.255 0.270 0.700 C21 N21 #3 H221 3 40 28 0 119.624 114.808 4.816 0.344 0.700 H121 N21 #3 H221 28 40 28 0 121.312 109.160 12.152 1.659 0.560 C21 N31 #6 C41 3 9 1 0 116.643 106.409 10.234 1.872 0.878 N31 C41 #7 N41 9 1 8 0 106.153 114.080 -7.927 1.647 1.133 N31 C41 #7 N51 9 1 40 0 114.878 116.728 -1.850 0.082 1.084 N31 C41 #7 H1 9 1 5 0 106.992 109.894 -2.902 0.138 0.733 N41 C41 #7 N51 8 1 40 0 115.172 123.962 -8.790 1.733 0.964 N41 C41 #7 H1 8 1 5 0 106.124 110.297 -4.173 0.257 0.653 N51 C41 #7 H1 40 1 5 0 106.920 109.870 -2.950 0.140 0.719 C41 N41 #8 H414 1 8 23 0 104.673 109.062 -4.389 0.332 0.763 C41 N41 #8 H241 1 8 23 0 104.305 109.062 -4.757 0.391 0.763 H414 N41 #8 H241 23 8 23 0 103.807 105.998 -2.191 0.064 0.595 C41 N51 #11 C61 1 40 3 0 118.463 118.319 0.144 0.000 1.007 C41 N51 #11 H2 1 40 28 0 116.890 112.374 4.516 0.298 0.689 C61 N51 #11 H2 3 40 28 0 123.302 114.808 8.494 1.041 0.700 N11 C61 #12 N51 9 3 40 0 122.536 128.078 -5.542 0.590 0.844 N11 C61 #12 C11_ 9 3 1 0 118.975 119.788 -0.813 0.014 0.978 N51 C61 #12 C11_ 40 3 1 0 118.482 118.457 0.025 0.000 0.979 C61 C11_ #13 H3 3 1 5 0 109.157 108.385 0.772 0.008 0.650 C61 C11_ #13 H4 3 1 5 0 110.697 108.385 2.312 0.075 0.650 C61 C11_ #13 H5 3 1 5 0 109.685 108.385 1.300 0.024 0.650 H3 C11_ #13 H4 5 1 5 0 109.138 108.836 0.302 0.001 0.516 H3 C11_ #13 H5 5 1 5 0 109.032 108.836 0.196 0.000 0.516 H4 C11_ #13 H5 5 1 5 0 109.106 108.836 0.270 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 16.0380 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 N11 #1 C61 3 9 3 1 117.369 5.881 -0.003 -0.014 0.300 C61 N11 #1 C21 3 9 3 1 117.369 5.881 0.001 0.004 0.300 N11 C21 #2 N21 9 3 40 1 115.827 -8.325 -0.003 0.019 0.300 N21 C21 #2 N11 40 3 9 1 115.827 -8.325 -0.021 0.134 0.300 N11 C21 #2 N31 9 3 9 1 125.670 5.576 -0.003 -0.013 0.300 N31 C21 #2 N11 9 3 9 1 125.670 5.576 -0.002 -0.007 0.300 N21 C21 #2 N31 40 3 9 0 118.500 -9.578 -0.021 0.134 0.260 N31 C21 #2 N21 9 3 40 0 118.500 -9.578 -0.002 0.029 0.680 C21 N21 #3 H121 3 40 28 0 119.063 4.255 -0.021 -0.052 0.228 H121 N21 #3 C21 28 40 3 0 119.063 4.255 -0.011 -0.012 0.104 C21 N21 #3 H221 3 40 28 0 119.624 4.816 -0.021 -0.059 0.228 H221 N21 #3 C21 28 40 3 0 119.624 4.816 -0.012 -0.014 0.104 H121 N21 #3 H221 28 40 28 0 121.312 12.152 -0.011 -0.031 0.094 H221 N21 #3 H121 28 40 28 0 121.312 12.152 -0.012 -0.033 0.094 C21 N31 #6 C41 3 9 1 0 116.643 10.234 -0.002 -0.026 0.580 C41 N31 #6 C21 1 9 3 0 116.643 10.234 -0.018 -0.150 0.326 N31 C41 #7 N41 9 1 8 0 106.153 -7.927 -0.018 0.107 0.300 N41 C41 #7 N31 8 1 9 0 106.153 -7.927 -0.010 0.060 0.300 N31 C41 #7 N51 9 1 40 0 114.878 -1.850 -0.018 0.025 0.300 N51 C41 #7 N31 40 1 9 0 114.878 -1.850 -0.035 0.049 0.300 N31 C41 #7 H1 9 1 5 0 106.992 -2.902 -0.018 0.055 0.418 H1 C41 #7 N31 5 1 9 0 106.992 -2.902 0.004 -0.001 0.040 N41 C41 #7 N51 8 1 40 0 115.172 -8.790 -0.010 0.066 0.300 N51 C41 #7 N41 40 1 8 0 115.172 -8.790 -0.035 0.231 0.300 N41 C41 #7 H1 8 1 5 0 106.124 -4.173 -0.010 0.037 0.358 H1 C41 #7 N41 5 1 8 0 106.124 -4.173 0.004 -0.001 0.027 N51 C41 #7 H1 40 1 5 0 106.920 -2.950 -0.035 0.087 0.335 H1 C41 #7 N51 5 1 40 0 106.920 -2.950 0.004 -0.001 0.023 C41 N41 #8 H414 1 8 23 0 104.673 -4.389 -0.010 0.034 0.309 H414 N41 #8 C41 23 8 1 0 104.673 -4.389 -0.001 0.001 0.135 C41 N41 #8 H241 1 8 23 0 104.305 -4.757 -0.010 0.037 0.309 H241 N41 #8 C41 23 8 1 0 104.305 -4.757 -0.002 0.003 0.135 H414 N41 #8 H241 23 8 23 0 103.807 -2.191 -0.001 0.001 0.190 H241 N41 #8 H414 23 8 23 0 103.807 -2.191 -0.002 0.002 0.190 C41 N51 #11 C61 1 40 3 0 118.463 0.144 -0.035 -0.004 0.300 C61 N51 #11 C41 3 40 1 0 118.463 0.144 -0.019 -0.002 0.300 C41 N51 #11 H2 1 40 28 0 116.890 4.516 -0.035 -0.094 0.238 H2 N51 #11 C41 28 40 1 0 116.890 4.516 -0.010 -0.010 0.091 C61 N51 #11 H2 3 40 28 0 123.302 8.494 -0.019 -0.094 0.228 H2 N51 #11 C61 28 40 3 0 123.302 8.494 -0.010 -0.022 0.104 N11 C61 #12 N51 9 3 40 0 122.536 -5.542 0.001 -0.010 0.680 N51 C61 #12 N11 40 3 9 0 122.536 -5.542 -0.019 0.070 0.260 N11 C61 #12 C11_ 9 3 1 0 118.975 -0.813 0.001 -0.001 0.300 C11_ C61 #12 N11 1 3 9 0 118.975 -0.813 0.013 -0.008 0.300 N51 C61 #12 C11_ 40 3 1 0 118.482 0.025 -0.019 0.000 0.300 C11_ C61 #12 N51 1 3 40 0 118.482 0.025 0.013 0.000 0.300 C61 C11_ #13 H3 3 1 5 0 109.157 0.772 0.013 0.004 0.157 H3 C11_ #13 C61 5 1 3 0 109.157 0.772 0.001 0.000 0.115 C61 C11_ #13 H4 3 1 5 0 110.697 2.312 0.013 0.012 0.157 H4 C11_ #13 C61 5 1 3 0 110.697 2.312 0.000 0.000 0.115 C61 C11_ #13 H5 3 1 5 0 109.685 1.300 0.013 0.007 0.157 H5 C11_ #13 C61 5 1 3 0 109.685 1.300 0.001 0.000 0.115 H3 C11_ #13 H4 5 1 5 0 109.138 0.302 0.001 0.000 0.115 H4 C11_ #13 H3 5 1 5 0 109.138 0.302 0.000 0.000 0.115 H3 C11_ #13 H5 5 1 5 0 109.032 0.196 0.001 0.000 0.115 H5 C11_ #13 H3 5 1 5 0 109.032 0.196 0.001 0.000 0.115 H4 C11_ #13 H5 5 1 5 0 109.106 0.270 0.000 0.000 0.115 H5 C11_ #13 H4 5 1 5 0 109.106 0.270 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5485 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N11 C21 N21 N31 #6 9 3 40 9 0.501 0.001 0.130 N11 C21 N31 N21 #3 9 3 9 40 -0.555 0.001 0.130 N21 C21 N31 N11 #1 40 3 9 9 0.513 0.001 0.130 C21 N21 H121 H221 #5 3 40 28 28 0.282 0.000 0.030 C21 N21 H221 H121 #4 3 40 28 28 -0.283 0.000 0.030 H121 N21 H221 C21 #2 28 40 28 3 0.288 0.000 0.030 C41 N41 H414 H241 #10 1 8 23 23 66.577 0.000 0.000 C41 N41 H241 H414 #9 1 8 23 23 -66.359 0.000 0.000 H414 N41 H241 C41 #7 23 8 23 1 66.076 0.000 0.000 C41 N51 C61 H2 #15 1 40 3 28 11.390 0.085 0.030 C41 N51 H2 C61 #12 1 40 28 3 -11.225 0.083 0.030 C61 N51 H2 C41 #7 3 40 28 1 11.989 0.095 0.030 N11 C61 N51 C11_ #13 9 3 40 1 -0.852 0.002 0.130 N11 C61 C11_ N51 #11 9 3 1 40 0.821 0.002 0.130 N51 C61 C11_ N11 #1 40 3 1 9 -0.817 0.002 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2711 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N11 C21 #2 N21 #3 H121 9 3 40 28 2 0.173 0.000 0.000 3.600 0.000 N11 C21 #2 N21 #3 H221 9 3 40 28 2 -179.503 0.000 0.000 3.600 0.000 N11 C21 #2 N31 #6 C41 9 3 9 1 0 -2.908 0.041 0.000 16.000 0.000 N11 C61 #12 N51 #11 C41 9 3 40 1 0 12.868 0.193 0.000 3.900 0.000 N11 C61 #12 N51 #11 H2 9 3 40 28 0 179.201 0.001 1.045 3.785 -0.291 N11 C61 #12 C11_ #13 H3 9 3 1 5 0 -109.487 0.633 0.000 0.400 0.300 N11 C61 #12 C11_ #13 H4 9 3 1 5 0 10.663 0.291 0.000 0.400 0.300 N11 C61 #12 C11_ #13 H5 9 3 1 5 0 131.112 0.502 0.000 0.400 0.300 C21 N11 #1 C61 #12 N51 3 9 3 40 0 4.118 0.082 0.000 16.000 0.000 C21 N11 #1 C61 #12 C11_ 3 9 3 1 0 -176.856 0.048 0.000 16.000 0.000 C21 N31 #6 C41 #7 N41 3 9 1 8 0 147.590 0.000 0.000 0.000 0.000 C21 N31 #6 C41 #7 N51 3 9 1 40 0 19.096 0.000 0.000 0.000 0.000 C21 N31 #6 C41 #7 H1 3 9 1 5 0 -99.404 -0.500 0.204 -0.335 -0.352 N21 C21 #2 N11 #1 C61 40 3 9 3 1 169.951 0.055 0.000 1.800 0.000 N21 C21 #2 N31 #6 C41 40 3 9 1 0 177.724 0.028 -0.704 18.216 0.000 H121 N21 #3 C21 #2 N31 28 40 3 9 0 179.603 0.000 1.045 3.785 -0.291 H221 N21 #3 C21 #2 N31 28 40 3 9 0 -0.073 0.754 1.045 3.785 -0.291 N31 C21 #2 N11 #1 C61 9 3 9 3 1 -9.432 0.048 0.000 1.800 0.000 N31 C41 #7 N41 #8 H414 9 1 8 23 0 47.028 -0.105 0.000 -0.300 0.500 N31 C41 #7 N41 #8 H241 9 1 8 23 0 -61.717 -0.232 0.000 -0.300 0.500 N31 C41 #7 N51 #11 C61 9 1 40 3 0 -24.058 0.163 0.000 0.000 0.250 N31 C41 #7 N51 #11 H2 9 1 40 28 0 168.735 0.021 0.000 0.000 0.250 C41 N51 #11 C61 #12 C11_ 1 40 3 1 0 -166.163 0.223 0.000 3.900 0.000 N41 C41 #7 N51 #11 C61 8 1 40 3 0 -147.892 0.139 0.000 0.000 0.250 N41 C41 #7 N51 #11 H2 8 1 40 28 0 44.901 0.037 0.000 0.000 0.250 H414 N41 #8 C41 #7 N51 23 8 1 40 0 175.349 0.005 0.000 -0.300 0.500 H414 N41 #8 C41 #7 H1 23 8 1 5 0 -66.578 -0.466 -0.152 -0.440 0.357 H241 N41 #8 C41 #7 N51 23 8 1 40 0 66.604 -0.238 0.000 -0.300 0.500 H241 N41 #8 C41 #7 H1 23 8 1 5 0 -175.323 0.002 -0.152 -0.440 0.357 N51 C61 #12 C11_ #13 H3 40 3 1 5 0 69.579 0.370 0.000 0.400 0.300 N51 C61 #12 C11_ #13 H4 40 3 1 5 0 -170.271 0.030 0.000 0.400 0.300 N51 C61 #12 C11_ #13 H5 40 3 1 5 0 -49.822 0.254 0.000 0.400 0.300 C61 N51 #11 C41 #7 H1 3 40 1 5 0 94.482 0.154 0.000 0.000 0.250 C11_ C61 #12 N51 #11 H2 1 3 40 28 0 0.170 0.000 0.000 3.900 0.000 H1 C41 #7 N51 #11 H2 5 1 40 28 0 -72.725 -0.096 0.000 -0.105 0.000 TOTAL TORSION STRAIN ENERGY = 2.4416 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -310.984 9.469 19.728 -10.259 -322.256 1.802 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H121 #4 N11 #1 2.455 -0.016 0.030 -0.047 -26.286 2.561 0.018 N31 #6 H221 #5 2.474 -0.017 0.027 -0.044 -27.468 2.561 0.018 C41 #7 N11 #1 2.734 2.194 3.494 -1.300 -52.332 3.867 0.069 C41 #7 N21 #3 3.571 -0.034 0.220 -0.254 -51.742 3.914 0.070 N41 #8 N11 #1 4.011 -0.069 0.052 -0.121 53.511 3.917 0.071 N41 #8 C21 #2 3.433 0.084 0.466 -0.382 -50.338 4.006 0.070 N41 #8 N21 #3 4.516 -0.048 0.013 -0.061 61.203 3.962 0.072 H414 #9 C21 #2 3.603 -0.026 0.010 -0.037 23.265 3.299 0.033 H414 #9 N31 #6 2.331 -0.008 0.057 -0.065 -26.206 2.561 0.018 H241 #10 C21 #2 3.415 -0.031 0.021 -0.052 24.528 3.299 0.033 H241 #10 N31 #6 2.444 -0.016 0.032 -0.048 -25.020 2.561 0.018 N51 #11 C21 #2 2.645 3.771 5.582 -1.811 -53.811 3.938 0.070 N51 #11 N21 #3 3.986 -0.070 0.053 -0.123 57.287 3.890 0.072 N51 #11 H241 #10 2.619 -0.017 0.016 -0.033 -27.516 2.602 0.017 C61 #12 N21 #3 3.463 0.021 0.343 -0.322 -26.456 3.938 0.070 C61 #12 N31 #6 2.713 2.548 3.964 -1.416 -27.537 3.892 0.069 C61 #12 N41 #8 3.585 -0.010 0.279 -0.288 -29.778 4.006 0.070 C11_ #13 C21 #2 3.657 -0.043 0.185 -0.228 2.914 3.961 0.068 C11_ #13 N31 #6 4.218 -0.056 0.022 -0.078 -3.303 3.867 0.069 C11_ #13 C41 #7 3.740 -0.060 0.130 -0.190 3.548 3.938 0.068 H1 #14 N11 #1 3.239 -0.022 0.079 -0.101 0.000 3.489 0.031 H1 #14 C21 #2 2.879 0.192 0.440 -0.248 0.000 3.633 0.027 H1 #14 H414 #9 2.296 0.075 0.226 -0.151 0.000 2.792 0.021 H1 #14 H241 #10 2.853 -0.021 0.016 -0.037 0.000 2.792 0.021 H1 #14 C61 #12 2.888 0.182 0.425 -0.243 0.000 3.633 0.027 H2 #15 N41 #8 2.645 -0.017 0.018 -0.035 -36.589 2.657 0.017 H2 #15 C11_ #13 2.666 0.144 0.397 -0.252 2.238 3.276 0.033 H2 #15 H1 #14 2.476 0.001 0.094 -0.092 0.000 2.792 0.021 H3 #16 N11 #1 3.052 0.014 0.163 -0.149 0.000 3.489 0.031 H3 #16 N51 #11 2.813 0.221 0.497 -0.276 0.000 3.563 0.030 H3 #16 H2 #15 2.830 -0.021 0.018 -0.039 0.000 2.792 0.021 H4 #17 N11 #1 2.527 0.750 1.251 -0.502 0.000 3.489 0.031 H4 #17 C21 #2 3.878 -0.024 0.012 -0.036 0.000 3.633 0.027 H4 #17 N51 #11 3.358 -0.025 0.063 -0.087 0.000 3.563 0.030 H5 #18 N11 #1 3.179 -0.015 0.100 -0.114 0.000 3.489 0.031 H5 #18 N51 #11 2.689 0.427 0.795 -0.368 0.000 3.563 0.030 H5 #18 H2 #15 2.602 -0.016 0.051 -0.067 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOVRUD : 6-(4-(IMIDAZOL-1-YL-3-IUM)PHENYL)-5-METHYL-2,3,4,5-TETRAHYD 9909908411 MOL halgren O E = 96.9040 G = 9.07E-07 MMFF94S New Structure Name/Conformational Index: FOVRUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 10 C3 #3 3 C4 #4 1 C5 #5 1 C6 #6 3 O7 #7 7 C8 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 N12 #15 81 C22 #16 80 N32 #17 81 C42 #18 78 C52 #19 78 H2 #20 28 H41 #21 5 H42 #22 5 H5 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H21 #27 5 H31 #28 5 H51 #29 5 H61 #30 5 H22 #31 5 H32 #32 36 H421 #33 5 H52 #34 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C N2 #2 NC=O C3 #3 C=ON C4 #4 CR C5 #5 CR C6 #6 C=N O7 #7 O=CN C8 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB N12 #15 NIM+ C22 #16 CIM+ N32 #17 NIM+ C42 #18 C5 C52 #19 C5 H2 #20 HNCO H41 #21 HC H42 #22 HC H5 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H21 #27 HC H31 #28 HC H51 #29 HC H61 #30 HC H22 #31 HC H32 #32 HIM+ H421 #33 HC H52 #34 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.512 N2 #2 -0.368 C3 #3 0.569 C4 #4 0.061 C5 #5 0.061 C6 #6 0.303 O7 #7 -0.570 C8 #8 0.000 C11 #9 0.086 C21 #10 -0.150 C31 #11 -0.150 C41 #12 0.387 C51 #13 -0.150 C61 #14 -0.150 N12 #15 -0.637 C22 #16 0.650 N32 #17 -0.700 C42 #18 0.200 C52 #19 0.200 H2 #20 0.370 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.150 H31 #28 0.150 H51 #29 0.150 H61 #30 0.150 H22 #31 0.150 H32 #32 0.450 H421 #33 0.150 H52 #34 0.150 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 N12 #15 0.500 C22 #16 0.000 N32 #17 0.500 C42 #18 0.000 C52 #19 0.000 H2 #20 0.000 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.000 H31 #28 0.000 H51 #29 0.000 H61 #30 0.000 H22 #31 0.000 H32 #32 0.000 H421 #33 0.000 H52 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 96.90400 Bond Stretching 3.45215 Angle Bending 15.50484 Out-of-Plane Bending 0.10676 Stretch-Bend 1.52826 Bond Torsion Rotatable Bonds -1.32381 Ring Bonds 3.51589 Total Torsion 2.19208 Nonbonded vdW Repulsion 69.91975 vdW Attraction -36.38203 Net vdW 33.53772 Electrostatic 40.58219 RMS gradient = 3.63E-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 ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 10 0 1.361 1.347 0.014 0.058 4.480 N1 #1 C6 #6 9 3 0 1.301 1.290 0.011 0.089 10.077 N2 #2 C3 #3 10 3 0 1.371 1.369 0.002 0.002 5.829 N2 #2 H2 #20 10 28 0 1.016 1.015 0.001 0.001 6.663 C3 #3 C4 #4 3 1 0 1.503 1.492 0.011 0.033 4.190 C3 #3 O7 #7 3 7 0 1.227 1.222 0.005 0.023 12.950 C4 #4 C5 #5 1 1 0 1.522 1.508 0.014 0.061 4.258 C4 #4 H41 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 H42 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 C6 #6 1 3 0 1.524 1.492 0.032 0.282 4.190 C5 #5 C8 #8 1 1 0 1.530 1.508 0.022 0.140 4.258 C5 #5 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 C11 #9 3 37 1 1.504 1.457 0.047 0.646 4.488 C8 #8 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H82 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 C21 #10 37 37 0 1.403 1.374 0.029 0.324 5.573 C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.248 5.573 C21 #10 C31 #11 37 37 0 1.400 1.374 0.026 0.267 5.573 C21 #10 H21 #27 37 5 0 1.091 1.084 0.007 0.017 5.306 C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.123 5.573 C31 #11 H31 #28 37 5 0 1.083 1.084 -0.001 0.000 5.306 C41 #12 C51 #13 37 37 0 1.395 1.374 0.021 0.162 5.573 C41 #12 N12 #15 37 81 1 1.471 1.440 0.031 0.296 4.531 C51 #13 C61 #14 37 37 0 1.404 1.374 0.030 0.350 5.573 C51 #13 H51 #29 37 5 0 1.083 1.084 -0.001 0.001 5.306 C61 #14 H61 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 N12 #15 C22 #16 81 80 0 1.347 1.335 0.012 0.085 8.237 N12 #15 C52 #19 81 78 0 1.400 1.381 0.019 0.120 5.046 C22 #16 N32 #17 80 81 0 1.338 1.335 0.003 0.004 8.237 C22 #16 H22 #31 80 5 0 1.082 1.076 0.006 0.013 5.633 N32 #17 C42 #18 81 78 0 1.369 1.381 -0.012 0.055 5.046 N32 #17 H32 #32 81 36 0 1.018 1.016 0.002 0.002 6.980 C42 #18 C52 #19 78 78 0 1.367 1.374 -0.007 0.019 5.573 C42 #18 H421 #33 78 5 0 1.076 1.080 -0.004 0.006 5.506 C52 #19 H52 #34 78 5 0 1.076 1.080 -0.004 0.006 5.506 TOTAL BOND STRAIN ENERGY = 3.4521 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 10 9 3 0 118.536 109.548 8.988 2.265 1.365 N1 N2 #2 C3 9 10 3 0 126.162 116.443 9.719 2.266 1.174 N1 N2 #2 H2 9 10 28 0 116.943 114.501 2.442 0.097 0.751 C3 N2 #2 H2 3 10 28 0 116.828 120.277 -3.449 0.154 0.575 N2 C3 #3 C4 10 3 1 0 115.163 112.735 2.428 0.125 0.984 N2 C3 #3 O7 10 3 7 0 122.111 127.152 -5.041 0.523 0.907 C4 C3 #3 O7 1 3 7 0 122.635 124.410 -1.775 0.066 0.938 C3 C4 #4 C5 3 1 1 0 111.200 107.517 3.683 0.225 0.777 C3 C4 #4 H41 3 1 5 0 107.071 108.385 -1.314 0.025 0.650 C3 C4 #4 H42 3 1 5 0 109.297 108.385 0.912 0.012 0.650 C5 C4 #4 H41 1 1 5 0 110.117 110.549 -0.432 0.003 0.636 C5 C4 #4 H42 1 1 5 0 111.024 110.549 0.475 0.003 0.636 H41 C4 #4 H42 5 1 5 0 107.999 108.836 -0.837 0.008 0.516 C4 C5 #5 C6 1 1 3 0 109.008 107.517 1.491 0.037 0.777 C4 C5 #5 C8 1 1 1 0 111.574 109.608 1.966 0.071 0.851 C4 C5 #5 H5 1 1 5 0 107.232 110.549 -3.317 0.157 0.636 C6 C5 #5 C8 3 1 1 0 109.915 107.517 2.398 0.096 0.777 C6 C5 #5 H5 3 1 5 0 110.158 108.385 1.773 0.044 0.650 C8 C5 #5 H5 1 1 5 0 108.917 110.549 -1.632 0.038 0.636 N1 C6 #6 C5 9 3 1 0 121.803 119.788 2.015 0.086 0.978 N1 C6 #6 C11 9 3 37 1 118.214 119.569 -1.355 0.040 0.997 C5 C6 #6 C11 1 3 37 1 119.959 115.191 4.768 0.506 1.051 C5 C8 #8 H81 1 1 5 0 111.202 110.549 0.653 0.006 0.636 C5 C8 #8 H82 1 1 5 0 111.890 110.549 1.341 0.025 0.636 C5 C8 #8 H83 1 1 5 0 110.723 110.549 0.174 0.000 0.636 H81 C8 #8 H82 5 1 5 0 106.992 108.836 -1.844 0.039 0.516 H81 C8 #8 H83 5 1 5 0 107.783 108.836 -1.053 0.013 0.516 H82 C8 #8 H83 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 C6 C11 #9 C21 3 37 37 1 118.540 114.475 4.065 0.281 0.798 C6 C11 #9 C61 3 37 37 1 122.941 114.475 8.466 1.180 0.798 C21 C11 #9 C61 37 37 37 0 118.518 119.977 -1.459 0.032 0.669 C11 C21 #10 C31 37 37 37 0 121.109 119.977 1.132 0.019 0.669 C11 C21 #10 H21 37 37 5 0 120.178 120.571 -0.393 0.002 0.563 C31 C21 #10 H21 37 37 5 0 118.713 120.571 -1.858 0.043 0.563 C21 C31 #11 C41 37 37 37 0 119.586 119.977 -0.391 0.002 0.669 C21 C31 #11 H31 37 37 5 0 117.401 120.571 -3.170 0.127 0.563 C41 C31 #11 H31 37 37 5 0 123.007 120.571 2.436 0.072 0.563 C31 C41 #12 C51 37 37 37 0 120.251 119.977 0.274 0.001 0.669 C31 C41 #12 N12 37 37 81 1 119.602 111.759 7.843 1.407 1.104 C51 C41 #12 N12 37 37 81 1 120.147 111.759 8.388 1.603 1.104 C41 C51 #13 C61 37 37 37 0 119.870 119.977 -0.107 0.000 0.669 C41 C51 #13 H51 37 37 5 0 122.980 120.571 2.409 0.070 0.563 C61 C51 #13 H51 37 37 5 0 117.147 120.571 -3.424 0.148 0.563 C11 C61 #14 C51 37 37 37 0 120.665 119.977 0.688 0.007 0.669 C11 C61 #14 H61 37 37 5 0 121.405 120.571 0.834 0.009 0.563 C51 C61 #14 H61 37 37 5 0 117.927 120.571 -2.644 0.088 0.563 C41 N12 #15 C22 37 81 80 1 124.651 123.333 1.318 0.035 0.940 C41 N12 #15 C52 37 81 78 1 127.619 126.208 1.411 0.038 0.884 C22 N12 #15 C52 80 81 78 0 107.729 110.556 -2.827 0.171 0.957 N12 C22 #16 N32 81 80 81 0 108.047 108.609 -0.562 0.008 1.205 N12 C22 #16 H22 81 80 5 0 127.718 125.682 2.036 0.058 0.651 N32 C22 #16 H22 81 80 5 0 124.232 125.682 -1.450 0.030 0.651 C22 N32 #17 C42 80 81 78 0 110.406 110.556 -0.150 0.000 0.957 C22 N32 #17 H32 80 81 36 0 124.138 124.787 -0.649 0.005 0.575 C42 N32 #17 H32 78 81 36 0 125.456 124.658 0.798 0.008 0.578 N32 C42 #18 C52 81 78 78 0 106.245 105.130 1.115 0.035 1.302 N32 C42 #18 H421 81 78 5 0 119.223 109.881 9.342 0.969 0.542 C52 C42 #18 H421 78 78 5 0 134.532 128.000 6.532 0.487 0.546 N12 C52 #19 C42 81 78 78 0 107.573 105.130 2.443 0.167 1.302 N12 C52 #19 H52 81 78 5 0 120.808 109.881 10.927 1.310 0.542 C42 C52 #19 H52 78 78 5 0 131.616 128.000 3.616 0.153 0.546 TOTAL ANGLE STRAIN ENERGY = 15.5048 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 10 9 3 0 118.536 8.988 0.014 0.092 0.300 C6 N1 #1 N2 3 9 10 0 118.536 8.988 0.011 0.076 0.300 N1 N2 #2 C3 9 10 3 0 126.162 9.719 0.014 0.100 0.300 C3 N2 #2 N1 3 10 9 0 126.162 9.719 0.002 0.018 0.300 N1 N2 #2 H2 9 10 28 0 116.943 2.442 0.014 0.025 0.300 H2 N2 #2 N1 28 10 9 0 116.943 2.442 0.001 0.001 0.100 C3 N2 #2 H2 3 10 28 0 116.828 -3.449 0.002 -0.003 0.137 H2 N2 #2 C3 28 10 3 0 116.828 -3.449 0.001 -0.001 0.066 N2 C3 #3 C4 10 3 1 0 115.163 2.428 0.002 0.011 0.732 C4 C3 #3 N2 1 3 10 0 115.163 2.428 0.011 0.014 0.223 N2 C3 #3 O7 10 3 7 0 122.111 -5.041 0.002 -0.011 0.353 O7 C3 #3 N2 7 3 10 0 122.111 -5.041 0.005 -0.049 0.771 C4 C3 #3 O7 1 3 7 0 122.635 -1.775 0.011 -0.007 0.154 O7 C3 #3 C4 7 3 1 0 122.635 -1.775 0.005 -0.019 0.856 C3 C4 #4 C5 3 1 1 0 111.200 3.683 0.011 0.009 0.092 C5 C4 #4 C3 1 1 3 0 111.200 3.683 0.014 0.028 0.211 C3 C4 #4 H41 3 1 5 0 107.071 -1.314 0.011 -0.005 0.157 H41 C4 #4 C3 5 1 3 0 107.071 -1.314 0.004 -0.001 0.115 C3 C4 #4 H42 3 1 5 0 109.297 0.912 0.011 0.004 0.157 H42 C4 #4 C3 5 1 3 0 109.297 0.912 0.002 0.001 0.115 C5 C4 #4 H41 1 1 5 0 110.117 -0.432 0.014 -0.004 0.227 H41 C4 #4 C5 5 1 1 0 110.117 -0.432 0.004 0.000 0.070 C5 C4 #4 H42 1 1 5 0 111.024 0.475 0.014 0.004 0.227 H42 C4 #4 C5 5 1 1 0 111.024 0.475 0.002 0.000 0.070 H41 C4 #4 H42 5 1 5 0 107.999 -0.837 0.004 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 107.999 -0.837 0.002 -0.001 0.115 C4 C5 #5 C6 1 1 3 0 109.008 1.491 0.014 0.011 0.211 C6 C5 #5 C4 3 1 1 0 109.008 1.491 0.032 0.011 0.092 C4 C5 #5 C8 1 1 1 0 111.574 1.966 0.014 0.015 0.206 C8 C5 #5 C4 1 1 1 0 111.574 1.966 0.022 0.022 0.206 C4 C5 #5 H5 1 1 5 0 107.232 -3.317 0.014 -0.027 0.227 H5 C5 #5 C4 5 1 1 0 107.232 -3.317 0.002 -0.001 0.070 C6 C5 #5 C8 3 1 1 0 109.915 2.398 0.032 0.017 0.092 C8 C5 #5 C6 1 1 3 0 109.915 2.398 0.022 0.028 0.211 C6 C5 #5 H5 3 1 5 0 110.158 1.773 0.032 0.022 0.157 H5 C5 #5 C6 5 1 3 0 110.158 1.773 0.002 0.001 0.115 C8 C5 #5 H5 1 1 5 0 108.917 -1.632 0.022 -0.020 0.227 H5 C5 #5 C8 5 1 1 0 108.917 -1.632 0.002 -0.001 0.070 N1 C6 #6 C5 9 3 1 0 121.803 2.015 0.011 0.017 0.300 C5 C6 #6 N1 1 3 9 0 121.803 2.015 0.032 0.048 0.300 N1 C6 #6 C11 9 3 37 2 118.214 -1.355 0.011 -0.011 0.300 C11 C6 #6 N1 37 3 9 2 118.214 -1.355 0.047 -0.048 0.300 C5 C6 #6 C11 1 3 37 2 119.959 4.768 0.032 0.082 0.217 C11 C6 #6 C5 37 3 1 2 119.959 4.768 0.047 0.116 0.207 C5 C8 #8 H81 1 1 5 0 111.202 0.653 0.022 0.008 0.227 H81 C8 #8 C5 5 1 1 0 111.202 0.653 0.002 0.000 0.070 C5 C8 #8 H82 1 1 5 0 111.890 1.341 0.022 0.017 0.227 H82 C8 #8 C5 5 1 1 0 111.890 1.341 0.002 0.001 0.070 C5 C8 #8 H83 1 1 5 0 110.723 0.174 0.022 0.002 0.227 H83 C8 #8 C5 5 1 1 0 110.723 0.174 0.002 0.000 0.070 H81 C8 #8 H82 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115 H81 C8 #8 H83 5 1 5 0 107.783 -1.053 0.002 -0.001 0.115 H83 C8 #8 H81 5 1 5 0 107.783 -1.053 0.002 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 108.062 -0.774 0.002 -0.001 0.115 H83 C8 #8 H82 5 1 5 0 108.062 -0.774 0.002 0.000 0.115 C6 C11 #9 C21 3 37 37 1 118.540 4.065 0.047 0.086 0.179 C21 C11 #9 C6 37 37 3 1 118.540 4.065 0.029 0.065 0.217 C6 C11 #9 C61 3 37 37 1 122.941 8.466 0.047 0.178 0.179 C61 C11 #9 C6 37 37 3 1 122.941 8.466 0.026 0.118 0.217 C21 C11 #9 C61 37 37 37 0 118.518 -1.459 0.029 0.044 -0.411 C61 C11 #9 C21 37 37 37 0 118.518 -1.459 0.026 0.038 -0.411 C11 C21 #10 C31 37 37 37 0 121.109 1.132 0.029 -0.034 -0.411 C31 C21 #10 C11 37 37 37 0 121.109 1.132 0.026 -0.031 -0.411 C11 C21 #10 H21 37 37 5 0 120.178 -0.393 0.029 -0.007 0.250 H21 C21 #10 C11 5 37 37 0 120.178 -0.393 0.007 -0.002 0.279 C31 C21 #10 H21 37 37 5 0 118.713 -1.858 0.026 -0.031 0.250 H21 C21 #10 C31 5 37 37 0 118.713 -1.858 0.007 -0.009 0.279 C21 C31 #11 C41 37 37 37 0 119.586 -0.391 0.026 0.011 -0.411 C41 C31 #11 C21 37 37 37 0 119.586 -0.391 0.018 0.007 -0.411 C21 C31 #11 H31 37 37 5 0 117.401 -3.170 0.026 -0.053 0.250 H31 C31 #11 C21 5 37 37 0 117.401 -3.170 -0.001 0.002 0.279 C41 C31 #11 H31 37 37 5 0 123.007 2.436 0.018 0.027 0.250 H31 C31 #11 C41 5 37 37 0 123.007 2.436 -0.001 -0.002 0.279 C31 C41 #12 C51 37 37 37 0 120.251 0.274 0.018 -0.005 -0.411 C51 C41 #12 C31 37 37 37 0 120.251 0.274 0.021 -0.006 -0.411 C31 C41 #12 N12 37 37 81 2 119.602 7.843 0.018 0.105 0.300 N12 C41 #12 C31 81 37 37 2 119.602 7.843 0.031 0.184 0.300 C51 C41 #12 N12 37 37 81 2 120.147 8.388 0.021 0.130 0.300 N12 C41 #12 C51 81 37 37 2 120.147 8.388 0.031 0.196 0.300 C41 C51 #13 C61 37 37 37 0 119.870 -0.107 0.021 0.002 -0.411 C61 C51 #13 C41 37 37 37 0 119.870 -0.107 0.030 0.003 -0.411 C41 C51 #13 H51 37 37 5 0 122.980 2.409 0.021 0.031 0.250 H51 C51 #13 C41 5 37 37 0 122.980 2.409 -0.001 -0.002 0.279 C61 C51 #13 H51 37 37 5 0 117.147 -3.424 0.030 -0.065 0.250 H51 C51 #13 C61 5 37 37 0 117.147 -3.424 -0.001 0.003 0.279 C11 C61 #14 C51 37 37 37 0 120.665 0.688 0.026 -0.018 -0.411 C51 C61 #14 C11 37 37 37 0 120.665 0.688 0.030 -0.022 -0.411 C11 C61 #14 H61 37 37 5 0 121.405 0.834 0.026 0.013 0.250 H61 C61 #14 C11 5 37 37 0 121.405 0.834 0.003 0.002 0.279 C51 C61 #14 H61 37 37 5 0 117.927 -2.644 0.030 -0.051 0.250 H61 C61 #14 C51 5 37 37 0 117.927 -2.644 0.003 -0.006 0.279 C41 N12 #15 C22 37 81 80 1 124.651 1.318 0.031 0.031 0.300 C22 N12 #15 C41 80 81 37 1 124.651 1.318 0.012 0.012 0.300 C41 N12 #15 C52 37 81 78 1 127.619 1.411 0.031 0.033 0.300 C52 N12 #15 C41 78 81 37 1 127.619 1.411 0.019 0.020 0.300 C22 N12 #15 C52 80 81 78 0 107.729 -2.827 0.012 -0.036 0.419 C52 N12 #15 C22 78 81 80 0 107.729 -2.827 0.019 -0.048 0.366 N12 C22 #16 N32 81 80 81 0 108.047 -0.562 0.012 -0.013 0.732 N32 C22 #16 N12 81 80 81 0 108.047 -0.562 0.003 -0.003 0.732 N12 C22 #16 H22 81 80 5 0 127.718 2.036 0.012 0.043 0.691 H22 C22 #16 N12 5 80 81 0 127.718 2.036 0.006 -0.003 -0.101 N32 C22 #16 H22 81 80 5 0 124.232 -1.450 0.003 -0.007 0.691 H22 C22 #16 N32 5 80 81 0 124.232 -1.450 0.006 0.002 -0.101 C22 N32 #17 C42 80 81 78 0 110.406 -0.150 0.003 0.000 0.419 C42 N32 #17 C22 78 81 80 0 110.406 -0.150 -0.012 0.002 0.366 C22 N32 #17 H32 80 81 36 0 124.138 -0.649 0.003 -0.002 0.422 H32 N32 #17 C22 36 81 80 0 124.138 -0.649 0.002 0.000 0.018 C42 N32 #17 H32 78 81 36 0 125.456 0.798 -0.012 -0.009 0.368 H32 N32 #17 C42 36 81 78 0 125.456 0.798 0.002 0.000 0.021 N32 C42 #18 C52 81 78 78 0 106.245 1.115 -0.012 -0.011 0.314 C52 C42 #18 N32 78 78 81 0 106.245 1.115 -0.007 0.008 -0.398 N32 C42 #18 H421 81 78 5 0 119.223 9.342 -0.012 -0.071 0.250 H421 C42 #18 N32 5 78 81 0 119.223 9.342 -0.004 -0.008 0.083 C52 C42 #18 H421 78 78 5 0 134.532 6.532 -0.007 -0.028 0.250 H421 C42 #18 C52 5 78 78 0 134.532 6.532 -0.004 -0.018 0.279 N12 C52 #19 C42 81 78 78 0 107.573 2.443 0.019 0.036 0.314 C42 C52 #19 N12 78 78 81 0 107.573 2.443 -0.007 0.017 -0.398 N12 C52 #19 H52 81 78 5 0 120.808 10.927 0.019 0.127 0.250 H52 C52 #19 N12 5 78 81 0 120.808 10.927 -0.004 -0.009 0.083 C42 C52 #19 H52 78 78 5 0 131.616 3.616 -0.007 -0.015 0.250 H52 C52 #19 C42 5 78 78 0 131.616 3.616 -0.004 -0.010 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5283 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C3 H2 #20 9 10 3 28 2.739 0.002 0.015 N1 N2 H2 C3 #3 9 10 28 3 -2.480 0.002 0.015 C3 N2 H2 N1 #1 3 10 28 9 2.478 0.002 0.015 N2 C3 C4 O7 #7 10 3 1 7 2.858 0.023 0.129 N2 C3 O7 C4 #4 10 3 7 1 -3.054 0.026 0.129 C4 C3 O7 N2 #2 1 3 7 10 3.072 0.027 0.129 N1 C6 C5 C11 #9 9 3 1 37 1.582 0.007 0.130 N1 C6 C11 C5 #5 9 3 37 1 -1.526 0.007 0.130 C5 C6 C11 N1 #1 1 3 37 9 1.552 0.007 0.130 C6 C11 C21 C61 #14 3 37 37 37 -0.335 0.000 0.027 C6 C11 C61 C21 #10 3 37 37 37 0.351 0.000 0.027 C21 C11 C61 C6 #6 37 37 37 3 -0.335 0.000 0.027 C11 C21 C31 H21 #27 37 37 37 5 0.062 0.000 0.015 C11 C21 H21 C31 #11 37 37 5 37 -0.061 0.000 0.015 C31 C21 H21 C11 #9 37 37 5 37 0.060 0.000 0.015 C21 C31 C41 H31 #28 37 37 37 5 0.703 0.000 0.015 C21 C31 H31 C41 #12 37 37 5 37 -0.689 0.000 0.015 C41 C31 H31 C21 #10 37 37 5 37 0.729 0.000 0.015 C31 C41 C51 N12 #15 37 37 37 81 0.085 0.000 0.035 C31 C41 N12 C51 #13 37 37 81 37 -0.085 0.000 0.035 C51 C41 N12 C31 #11 37 37 81 37 0.085 0.000 0.035 C41 C51 C61 H51 #29 37 37 37 5 -0.482 0.000 0.015 C41 C51 H51 C61 #14 37 37 5 37 0.498 0.000 0.015 C61 C51 H51 C41 #12 37 37 5 37 -0.470 0.000 0.015 C11 C61 C51 H61 #30 37 37 37 5 -0.580 0.000 0.015 C11 C61 H61 C51 #13 37 37 5 37 0.584 0.000 0.015 C51 C61 H61 C11 #9 37 37 5 37 -0.564 0.000 0.015 C41 N12 C22 C52 #19 37 81 80 78 0.250 0.000 0.025 C41 N12 C52 C22 #16 37 81 78 80 -0.260 0.000 0.025 C22 N12 C52 C41 #12 80 81 78 37 0.216 0.000 0.025 N12 C22 N32 H22 #31 81 80 81 5 -0.472 0.000 0.057 N12 C22 H22 N32 #17 81 80 5 81 0.568 0.000 0.057 N32 C22 H22 N12 #15 81 80 5 81 -0.543 0.000 0.057 C22 N32 C42 H32 #32 80 81 78 36 -0.202 0.000 0.016 C22 N32 H32 C42 #18 80 81 36 78 0.229 0.000 0.016 C42 N32 H32 C22 #16 78 81 36 80 -0.233 0.000 0.016 N32 C42 C52 H421 #33 81 78 78 5 0.116 0.000 0.046 N32 C42 H421 C52 #19 81 78 5 78 -0.128 0.000 0.046 C52 C42 H421 N32 #17 78 78 5 81 0.156 0.000 0.046 N12 C52 C42 H52 #34 81 78 78 5 -0.488 0.000 0.046 N12 C52 H52 C42 #18 81 78 5 78 0.541 0.000 0.046 C42 C52 H52 N12 #15 78 78 5 81 -0.622 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1068 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 C4 9 10 3 1 0 -2.675 0.013 0.000 6.000 0.000 N1 N2 #2 C3 #3 O7 9 10 3 7 0 -179.300 0.001 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 9 3 1 1 0 34.401 0.243 0.000 0.400 0.300 N1 C6 #6 C5 #5 C8 9 3 1 1 0 -88.176 0.535 0.000 0.400 0.300 N1 C6 #6 C5 #5 H5 9 3 1 5 0 151.802 0.225 0.000 0.400 0.300 N1 C6 #6 C11 #9 C21 9 3 37 37 1 -12.135 0.110 0.000 2.500 0.000 N1 C6 #6 C11 #9 C61 9 3 37 37 1 167.465 0.118 0.000 2.500 0.000 N2 N1 #1 C6 #6 C5 10 9 3 1 0 -3.554 0.061 0.000 16.000 0.000 N2 N1 #1 C6 #6 C11 10 9 3 37 0 178.242 0.015 0.000 16.000 0.000 N2 C3 #3 C4 #4 C5 10 3 1 1 0 34.495 0.081 -0.763 1.244 0.986 N2 C3 #3 C4 #4 H41 10 3 1 5 0 -85.838 0.922 -0.687 1.244 0.136 N2 C3 #3 C4 #4 H42 10 3 1 5 0 157.418 0.199 -0.687 1.244 0.136 C3 N2 #2 N1 #1 C6 3 10 9 3 0 -14.449 0.374 0.000 6.000 0.000 C3 C4 #4 C5 #5 C6 3 1 1 3 0 -47.485 0.253 0.443 0.000 -1.140 C3 C4 #4 C5 #5 C8 3 1 1 1 0 74.089 -0.084 0.066 -0.156 0.143 C3 C4 #4 C5 #5 H5 3 1 1 5 0 -166.725 0.000 -0.256 0.058 0.000 C4 C3 #3 N2 #2 H2 1 3 10 28 0 174.256 0.089 -0.259 5.934 1.326 C4 C5 #5 C6 #6 C11 1 1 3 37 2 -147.425 0.343 0.000 0.500 0.350 C4 C5 #5 C8 #8 H81 1 1 1 5 0 178.684 0.000 0.639 -0.630 0.264 C4 C5 #5 C8 #8 H82 1 1 1 5 0 -61.734 -0.017 0.639 -0.630 0.264 C4 C5 #5 C8 #8 H83 1 1 1 5 0 58.882 0.023 0.639 -0.630 0.264 C5 C4 #4 C3 #3 O7 1 1 3 7 0 -148.899 0.268 0.825 0.139 0.325 C5 C6 #6 C11 #9 C21 1 3 37 37 1 169.626 0.079 0.000 2.428 0.000 C5 C6 #6 C11 #9 C61 1 3 37 37 1 -10.773 0.085 0.000 2.428 0.000 C6 N1 #1 N2 #2 H2 3 9 10 28 0 168.623 0.233 0.000 6.000 0.000 C6 C5 #5 C4 #4 H41 3 1 1 5 0 71.031 -0.118 -0.256 0.058 0.000 C6 C5 #5 C4 #4 H42 3 1 1 5 0 -169.410 0.000 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H81 3 1 1 5 0 -60.269 -0.148 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H82 3 1 1 5 0 59.314 -0.150 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H83 3 1 1 5 0 179.929 0.000 -0.256 0.058 0.000 C6 C11 #9 C21 #10 C31 3 37 37 37 0 179.748 0.000 0.000 7.000 0.000 C6 C11 #9 C21 #10 H21 3 37 37 5 0 -0.180 0.000 0.000 7.000 0.000 C6 C11 #9 C61 #14 C51 3 37 37 37 0 -179.632 0.000 0.000 7.000 0.000 C6 C11 #9 C61 #14 H61 3 37 37 5 0 -0.311 0.000 0.000 7.000 0.000 O7 C3 #3 N2 #2 H2 7 3 10 28 0 -2.370 0.836 1.168 4.857 -0.341 O7 C3 #3 C4 #4 H41 7 3 1 5 0 90.768 -0.921 0.659 -1.407 0.308 O7 C3 #3 C4 #4 H42 7 3 1 5 0 -25.976 0.542 0.659 -1.407 0.308 C8 C5 #5 C4 #4 H41 1 1 1 5 0 -167.394 0.005 0.639 -0.630 0.264 C8 C5 #5 C4 #4 H42 1 1 1 5 0 -47.835 0.214 0.639 -0.630 0.264 C8 C5 #5 C6 #6 C11 1 1 3 37 2 89.997 0.675 0.000 0.500 0.350 C11 C6 #6 C5 #5 H5 37 3 1 5 2 -30.024 0.028 0.000 0.000 0.056 C11 C21 #10 C31 #11 C41 37 37 37 37 0 -0.173 0.000 0.000 7.000 0.000 C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.381 0.001 0.000 7.000 0.000 C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000 C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.481 0.001 0.000 7.000 0.000 C21 C11 #9 C61 #14 C51 37 37 37 37 0 -0.031 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 H61 37 37 37 5 0 179.290 0.001 0.000 7.000 0.000 C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.117 0.000 0.000 7.000 0.000 C21 C31 #11 C41 #12 N12 37 37 37 81 0 -179.785 0.000 0.000 7.000 0.000 C31 C21 #10 C11 #9 C61 37 37 37 37 0 0.130 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.405 0.001 0.000 7.000 0.000 C31 C41 #12 N12 #15 C22 37 37 81 80 1 173.583 0.060 0.000 4.800 0.000 C31 C41 #12 N12 #15 C52 37 37 81 78 1 -6.102 0.054 0.000 4.800 0.000 C41 C31 #11 C21 #10 H21 37 37 37 5 0 179.756 0.000 0.000 7.000 0.000 C41 C51 #13 C61 #14 H61 37 37 37 5 0 -179.367 0.001 0.000 7.000 0.000 C41 N12 #15 C22 #16 N32 37 81 80 81 0 -179.914 0.000 0.000 4.000 0.000 C41 N12 #15 C22 #16 H22 37 81 80 5 0 -0.511 0.000 0.000 4.000 0.000 C41 N12 #15 C52 #19 C42 37 81 78 78 0 179.853 0.000 0.000 4.000 0.000 C41 N12 #15 C52 #19 H52 37 81 78 5 0 -0.714 0.001 0.000 4.000 0.000 C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000 C51 C41 #12 N12 #15 C22 37 37 81 80 1 -6.319 0.058 0.000 4.800 0.000 C51 C41 #12 N12 #15 C52 37 37 81 78 1 173.996 0.053 0.000 4.800 0.000 C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000 C61 C51 #13 C41 #12 N12 37 37 37 81 0 179.882 0.000 0.000 7.000 0.000 N12 C41 #12 C31 #11 H31 81 37 37 5 0 -0.624 0.001 0.000 7.000 0.000 N12 C41 #12 C51 #13 H51 81 37 37 5 0 -0.693 0.001 0.000 7.000 0.000 N12 C22 #16 N32 #17 C42 81 80 81 78 0 0.164 0.000 0.000 4.000 0.000 N12 C22 #16 N32 #17 H32 81 80 81 36 0 179.920 0.000 0.000 4.000 0.000 N12 C52 #19 C42 #18 N32 81 78 78 81 0 -0.027 0.000 0.000 7.000 0.000 N12 C52 #19 C42 #18 H421 81 78 78 5 0 179.810 0.000 0.000 7.000 0.000 C22 N12 #15 C52 #19 C42 80 81 78 78 0 0.126 0.000 0.000 4.000 0.000 C22 N12 #15 C52 #19 H52 80 81 78 5 0 179.558 0.000 0.000 4.000 0.000 C22 N32 #17 C42 #18 C52 80 81 78 78 0 -0.083 0.000 0.000 4.000 0.000 C22 N32 #17 C42 #18 H421 80 81 78 5 0 -179.950 0.000 0.000 4.000 0.000 N32 C22 #16 N12 #15 C52 81 80 81 78 0 -0.176 0.000 0.000 4.000 0.000 N32 C42 #18 C52 #19 H52 81 78 78 5 0 -179.375 0.001 0.000 7.000 0.000 C42 N32 #17 C22 #16 H22 78 81 80 5 0 -179.265 0.001 0.000 4.000 0.000 C52 N12 #15 C22 #16 H22 78 81 80 5 0 179.226 0.001 0.000 4.000 0.000 C52 C42 #18 N32 #17 H32 78 78 81 36 0 -179.835 0.000 0.000 4.000 0.000 H41 C4 #4 C5 #5 H5 5 1 1 5 0 -48.209 -0.505 0.284 -1.386 0.314 H42 C4 #4 C5 #5 H5 5 1 1 5 0 71.351 -1.030 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H81 5 1 1 5 0 60.503 -0.838 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H82 5 1 1 5 0 -179.914 0.000 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H83 5 1 1 5 0 -59.298 -0.810 0.284 -1.386 0.314 H21 C21 #10 C31 #11 H31 5 37 37 5 0 0.548 0.001 0.000 7.000 0.000 H51 C51 #13 C61 #14 H61 5 37 37 5 0 1.175 0.003 0.000 7.000 0.000 H22 C22 #16 N32 #17 H32 5 80 81 36 0 0.491 0.000 0.000 4.000 0.000 H32 N32 #17 C42 #18 H421 36 81 78 5 0 0.298 0.000 0.000 4.000 0.000 H421 C42 #18 C52 #19 H52 5 78 78 5 0 0.462 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.1921 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.796 33.538 69.920 -36.382 40.582 -1.324 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.826 1.497 2.551 -1.054 -2.705 3.867 0.069 C5 #5 N2 #2 2.757 2.309 3.652 -1.343 -1.992 3.914 0.070 C6 #6 C3 #3 2.806 2.241 3.546 -1.304 15.025 3.984 0.068 O7 #7 N1 #1 3.544 -0.069 0.106 -0.175 20.224 3.655 0.072 O7 #7 C5 #5 3.601 -0.062 0.110 -0.173 -2.372 3.747 0.067 O7 #7 C6 #6 4.027 -0.058 0.029 -0.086 -14.057 3.776 0.066 C8 #8 N1 #1 3.263 0.133 0.552 -0.418 0.000 3.867 0.069 C8 #8 N2 #2 3.398 0.049 0.399 -0.351 0.000 3.914 0.070 C8 #8 C3 #3 3.131 0.493 1.117 -0.624 0.000 3.961 0.068 C8 #8 O7 #7 4.005 -0.058 0.028 -0.086 0.000 3.747 0.067 C11 #9 N2 #2 3.666 -0.023 0.239 -0.262 -2.126 4.055 0.068 C11 #9 C3 #3 4.302 -0.062 0.035 -0.097 3.743 4.095 0.067 C11 #9 C4 #4 3.822 -0.053 0.149 -0.202 0.338 4.075 0.067 C11 #9 C8 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067 C21 #10 N1 #1 2.802 2.425 3.779 -1.354 6.706 4.015 0.066 C21 #10 N2 #2 4.156 -0.066 0.050 -0.116 4.358 4.055 0.068 C21 #10 C5 #5 3.883 -0.060 0.122 -0.182 -0.579 4.075 0.067 C21 #10 C8 #8 4.677 -0.043 0.011 -0.054 0.000 4.075 0.067 C31 #11 N1 #1 4.199 -0.062 0.037 -0.099 6.002 4.015 0.066 C31 #11 C6 #6 3.801 -0.047 0.171 -0.218 -2.937 4.095 0.067 C41 #12 C6 #6 4.316 -0.061 0.034 -0.095 8.913 4.095 0.067 C41 #12 C11 #9 2.813 3.720 5.498 -1.778 2.902 4.193 0.068 C51 #13 C5 #5 4.440 -0.054 0.022 -0.076 -0.677 4.075 0.067 C51 #13 C6 #6 3.835 -0.052 0.153 -0.205 -2.912 4.095 0.067 C51 #13 C21 #10 2.786 4.084 5.974 -1.890 1.976 4.193 0.068 C61 #14 N1 #1 3.690 -0.039 0.191 -0.230 5.114 4.015 0.066 C61 #14 C4 #4 4.437 -0.054 0.022 -0.076 -0.677 4.075 0.067 C61 #14 C5 #5 3.038 1.119 2.009 -0.890 -0.738 4.075 0.067 C61 #14 C8 #8 3.559 0.033 0.355 -0.321 0.000 4.075 0.067 C61 #14 C31 #11 2.795 3.954 5.804 -1.850 1.970 4.193 0.068 N12 #15 C11 #9 4.284 -0.054 0.024 -0.079 -4.207 3.975 0.064 N12 #15 C21 #10 3.759 -0.055 0.130 -0.185 6.247 3.975 0.064 N12 #15 C61 #14 3.772 -0.056 0.125 -0.181 6.227 3.975 0.064 C22 #16 C31 #11 3.730 -0.039 0.188 -0.228 -6.424 4.055 0.066 C22 #16 C51 #13 2.942 1.557 2.608 -1.052 -8.116 4.055 0.066 C22 #16 C61 #14 4.345 -0.057 0.027 -0.084 -7.367 4.055 0.066 N32 #17 C41 #12 3.593 -0.021 0.227 -0.248 -18.520 3.975 0.064 N32 #17 C51 #13 4.248 -0.056 0.027 -0.083 8.113 3.975 0.064 C42 #18 C31 #11 4.336 -0.065 0.044 -0.109 -2.271 4.193 0.068 C42 #18 C41 #12 3.666 0.032 0.357 -0.325 5.187 4.193 0.068 C42 #18 C51 #13 4.688 -0.049 0.016 -0.065 -2.103 4.193 0.068 C52 #19 C21 #10 4.416 -0.062 0.035 -0.097 -2.230 4.193 0.068 C52 #19 C31 #11 3.017 1.761 2.899 -1.138 -2.436 4.193 0.068 C52 #19 C51 #13 3.808 -0.028 0.226 -0.254 -1.937 4.193 0.068 H2 #20 C4 #4 3.350 -0.032 0.025 -0.057 1.653 3.276 0.033 H2 #20 C6 #6 3.182 -0.031 0.052 -0.083 8.633 3.299 0.033 H2 #20 O7 #7 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019 H41 #21 N1 #1 3.138 -0.008 0.117 -0.124 0.000 3.489 0.031 H41 #21 N2 #2 2.872 0.155 0.396 -0.241 0.000 3.563 0.030 H41 #21 C6 #6 2.813 0.275 0.564 -0.288 0.000 3.633 0.027 H41 #21 O7 #7 2.894 0.007 0.170 -0.163 0.000 3.280 0.036 H41 #21 C8 #8 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H41 #21 C11 #9 3.966 -0.023 0.014 -0.037 0.000 3.793 0.025 H42 #22 N2 #2 3.312 -0.021 0.074 -0.096 0.000 3.563 0.030 H42 #22 C6 #6 3.440 -0.024 0.055 -0.078 0.000 3.633 0.027 H42 #22 O7 #7 2.569 0.305 0.658 -0.353 0.000 3.280 0.036 H42 #22 C8 #8 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H5 #23 N1 #1 3.312 -0.027 0.060 -0.087 0.000 3.489 0.031 H5 #23 N2 #2 3.746 -0.027 0.016 -0.043 0.000 3.563 0.030 H5 #23 C3 #3 3.409 -0.022 0.061 -0.083 0.000 3.633 0.027 H5 #23 C11 #9 2.733 0.629 1.038 -0.409 0.000 3.793 0.025 H5 #23 C51 #13 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025 H5 #23 C61 #14 2.718 0.670 1.094 -0.424 0.000 3.793 0.025 H5 #23 H41 #21 2.380 0.124 0.306 -0.182 0.000 2.970 0.022 H5 #23 H42 #22 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H81 #24 N1 #1 3.670 -0.029 0.016 -0.045 0.000 3.489 0.031 H81 #24 C4 #4 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #24 C6 #6 2.761 0.359 0.684 -0.325 0.000 3.633 0.027 H81 #24 C11 #9 3.183 0.055 0.208 -0.154 0.000 3.793 0.025 H81 #24 C61 #14 3.034 0.146 0.355 -0.209 0.000 3.793 0.025 H81 #24 H5 #23 2.505 0.042 0.172 -0.131 0.000 2.970 0.022 H82 #25 N1 #1 3.096 0.002 0.138 -0.136 0.000 3.489 0.031 H82 #25 N2 #2 2.988 0.067 0.254 -0.187 0.000 3.563 0.030 H82 #25 C3 #3 2.860 0.213 0.472 -0.259 0.000 3.633 0.027 H82 #25 C4 #4 2.813 0.243 0.520 -0.277 0.000 3.599 0.028 H82 #25 C6 #6 2.763 0.354 0.677 -0.323 0.000 3.633 0.027 H82 #25 O7 #7 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036 H82 #25 C11 #9 3.837 -0.024 0.021 -0.046 0.000 3.793 0.025 H82 #25 H42 #22 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H82 #25 H5 #23 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #26 C3 #3 3.561 -0.027 0.036 -0.063 0.000 3.633 0.027 H83 #26 C4 #4 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H83 #26 C6 #6 3.460 -0.025 0.051 -0.076 0.000 3.633 0.027 H83 #26 H42 #22 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H83 #26 H5 #23 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H21 #27 N1 #1 2.468 0.981 1.565 -0.583 -10.128 3.489 0.031 H21 #27 N2 #2 3.734 -0.027 0.016 -0.044 -4.844 3.563 0.030 H21 #27 C6 #6 2.697 0.489 0.867 -0.378 4.118 3.633 0.027 H21 #27 C41 #12 3.394 -0.003 0.098 -0.101 4.198 3.793 0.025 H21 #27 C51 #13 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H21 #27 C61 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H31 #28 C11 #9 3.400 -0.004 0.096 -0.100 0.933 3.793 0.025 H31 #28 C51 #13 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H31 #28 C61 #14 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H31 #28 N12 #15 2.734 0.187 0.462 -0.275 -8.549 3.409 0.033 H31 #28 C52 #19 2.736 0.621 1.027 -0.406 3.576 3.793 0.025 H31 #28 H21 #27 2.423 0.090 0.251 -0.162 2.266 2.970 0.022 H51 #29 C11 #9 3.394 -0.003 0.098 -0.101 0.935 3.793 0.025 H51 #29 C21 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H51 #29 C31 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H51 #29 N12 #15 2.747 0.172 0.438 -0.266 -8.508 3.409 0.033 H51 #29 C22 #16 2.675 0.442 0.810 -0.368 11.881 3.563 0.029 H61 #30 C5 #5 2.707 0.421 0.776 -0.355 1.102 3.599 0.028 H61 #30 C6 #6 2.804 0.288 0.583 -0.294 3.964 3.633 0.027 H61 #30 C8 #8 3.018 0.064 0.240 -0.176 0.000 3.599 0.028 H61 #30 C21 #10 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H61 #30 C31 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H61 #30 C41 #12 3.393 -0.003 0.098 -0.102 4.200 3.793 0.025 H61 #30 H5 #23 2.177 0.448 0.769 -0.321 0.000 2.970 0.022 H61 #30 H81 #24 2.458 0.066 0.214 -0.147 0.000 2.970 0.022 H61 #30 H51 #29 2.408 0.101 0.270 -0.169 2.280 2.970 0.022 H22 #31 C41 #12 2.867 0.344 0.645 -0.301 4.956 3.793 0.025 H22 #31 C51 #13 2.778 0.518 0.886 -0.369 -2.642 3.793 0.025 H22 #31 C42 #18 3.258 0.027 0.159 -0.132 2.259 3.793 0.025 H22 #31 C52 #19 3.274 0.022 0.150 -0.128 2.248 3.793 0.025 H22 #31 H51 #29 2.136 0.563 0.926 -0.363 3.418 2.970 0.022 H32 #32 N12 #15 3.150 -0.036 0.035 -0.071 -22.311 3.146 0.036 H32 #32 C52 #19 3.174 -0.023 0.075 -0.099 6.953 3.403 0.031 H32 #32 H22 #31 2.518 -0.006 0.077 -0.083 6.546 2.792 0.021 H421 #33 N12 #15 3.300 -0.032 0.050 -0.081 -7.104 3.409 0.033 H421 #33 C22 #16 3.222 -0.010 0.101 -0.111 7.421 3.563 0.029 H421 #33 H32 #32 2.487 -0.001 0.089 -0.090 6.626 2.792 0.021 H52 #34 C31 #11 2.773 0.528 0.900 -0.373 -2.647 3.793 0.025 H52 #34 C41 #12 2.859 0.359 0.665 -0.307 4.970 3.793 0.025 H52 #34 C22 #16 3.232 -0.011 0.097 -0.109 7.399 3.563 0.029 H52 #34 N32 #17 3.250 -0.030 0.060 -0.090 -7.924 3.409 0.033 H52 #34 H31 #28 2.135 0.567 0.932 -0.365 3.420 2.970 0.022 H52 #34 H421 #33 2.837 -0.020 0.039 -0.058 1.941 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FOWPOW : 6-(4-METHOXYANILINO)-7-OXO-7,8-DIHYDROTETRAZOLO(5,1-B)(1,2, 9909908411 MOL halgren O E = 60.1055 G = 9.06E-07 MMFF94S New Structure Name/Conformational Index: FOWPOW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 N1 #3 66 N2 #4 66 N3 #5 65 N4 #6 39 N5 #7 9 N6 #8 10 N7 #9 40 C1 #10 63 C2 #11 3 C3 #12 3 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 1 H60 #20 28 H7 #21 28 H5 #22 5 H6 #23 5 H8 #24 5 H9 #25 5 H110 #26 5 H210 #27 5 H310 #28 5 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 OC=C N1 #3 N5B N2 #4 N5B N3 #5 N5A N4 #6 NPYL N5 #7 N=C N6 #8 NC=O N7 #9 NC=N C1 #10 C5A C2 #11 C=N C3 #12 C=ON C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CR H60 #20 HNCO H7 #21 HNCN H5 #22 HC H6 #23 HC H8 #24 HC H9 #25 HC H110 #26 HC H210 #27 HC H310 #28 HC OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.363 N1 #3 -0.338 N2 #4 0.000 N3 #5 -0.418 N4 #6 0.772 N5 #7 -0.652 N6 #8 -0.494 N7 #9 -0.550 C1 #10 0.251 C2 #11 0.500 C3 #12 0.630 C4 #13 0.100 C5 #14 -0.150 C6 #15 -0.150 C7 #16 0.083 C8 #17 -0.150 C9 #18 -0.150 C10 #19 0.280 H60 #20 0.370 H7 #21 0.400 H5 #22 0.150 H6 #23 0.150 H8 #24 0.150 H9 #25 0.150 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 N6 #8 0.000 N7 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 H60 #20 0.000 H7 #21 0.000 H5 #22 0.000 H6 #23 0.000 H8 #24 0.000 H9 #25 0.000 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.10552 Bond Stretching 3.83308 Angle Bending 16.72805 Out-of-Plane Bending 0.00000 Stretch-Bend 0.30854 Bond Torsion Rotatable Bonds 3.77071 Ring Bonds 0.82700 Total Torsion 4.59771 Nonbonded vdW Repulsion 61.20991 vdW Attraction -29.21297 Net vdW 31.99695 Electrostatic 2.64119 RMS gradient = 3.19E-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 C3 #12 7 3 0 1.224 1.222 0.002 0.005 12.950 O2 #2 C7 #16 6 37 0 1.366 1.376 -0.010 0.039 5.614 O2 #2 C10 #19 6 1 0 1.422 1.418 0.004 0.007 5.047 N1 #3 N2 #4 66 66 0 1.380 1.368 0.012 0.038 3.874 N1 #3 C1 #10 66 63 0 1.309 1.313 -0.004 0.009 8.326 N2 #4 N3 #5 66 65 0 1.330 1.323 0.007 0.028 7.243 N3 #5 N4 #6 65 39 0 1.338 1.339 -0.001 0.000 5.513 N4 #6 N5 #7 39 9 1 1.346 1.337 0.009 0.028 4.685 N4 #6 C1 #10 39 63 0 1.374 1.364 0.010 0.048 6.301 N5 #7 C2 #11 9 3 0 1.306 1.290 0.016 0.186 10.077 N6 #8 C1 #10 10 63 0 1.362 1.369 -0.007 0.020 6.137 N6 #8 C3 #12 10 3 0 1.370 1.369 0.001 0.001 5.829 N6 #8 H60 #20 10 28 0 1.010 1.015 -0.005 0.013 6.663 N7 #9 C2 #11 40 3 0 1.383 1.370 0.013 0.068 6.110 N7 #9 C4 #13 40 37 0 1.404 1.398 0.006 0.015 6.168 N7 #9 H7 #21 40 28 0 1.019 1.018 0.001 0.001 6.576 C2 #11 C3 #12 3 3 1 1.574 1.489 0.085 1.924 4.418 C4 #13 C5 #14 37 37 0 1.404 1.374 0.030 0.336 5.573 C4 #13 C9 #18 37 37 0 1.397 1.374 0.023 0.211 5.573 C5 #14 C6 #15 37 37 0 1.399 1.374 0.025 0.244 5.573 C5 #14 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #15 C7 #16 37 37 0 1.393 1.374 0.019 0.135 5.573 C6 #15 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #16 C8 #17 37 37 0 1.392 1.374 0.018 0.119 5.573 C8 #17 C9 #18 37 37 0 1.404 1.374 0.030 0.345 5.573 C8 #17 H8 #24 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #18 H9 #25 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #19 H110 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #19 H210 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #19 H310 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.8331 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O2 #2 C10 37 6 1 0 116.803 102.846 13.957 4.143 1.075 N2 N1 #3 C1 66 66 63 0 105.102 106.735 -1.633 0.083 1.406 N1 N2 #4 N3 66 66 65 0 111.414 111.306 0.108 0.000 1.932 N2 N3 #5 N4 66 65 39 0 105.355 106.360 -1.005 0.035 1.589 N3 N4 #6 N5 65 39 9 1 123.403 122.487 0.916 0.021 1.170 N3 N4 #6 C1 65 39 63 0 108.860 112.087 -3.227 0.300 1.284 N5 N4 #6 C1 9 39 63 1 127.737 127.725 0.012 0.000 0.981 N4 N5 #7 C2 39 9 3 1 114.575 108.538 6.037 1.068 1.396 C1 N6 #8 C3 63 10 3 0 117.747 115.381 2.366 0.132 1.091 C1 N6 #8 H60 63 10 28 0 120.897 118.099 2.798 0.108 0.640 C3 N6 #8 H60 3 10 28 0 121.356 120.277 1.079 0.015 0.575 C2 N7 #9 C4 3 40 37 0 130.891 116.655 14.236 4.225 1.056 C2 N7 #9 H7 3 40 28 0 114.495 114.808 -0.313 0.002 0.700 C4 N7 #9 H7 37 40 28 0 114.614 110.288 4.326 0.263 0.662 N1 C1 #10 N4 66 63 39 0 109.268 110.865 -1.597 0.057 1.012 N1 C1 #10 N6 66 63 10 0 130.050 127.617 2.433 0.125 0.981 N4 C1 #10 N6 39 63 10 0 120.682 120.356 0.326 0.003 1.084 N5 C2 #11 N7 9 3 40 0 125.414 128.078 -2.664 0.134 0.844 N5 C2 #11 C3 9 3 3 1 121.978 115.704 6.274 0.866 1.050 N7 C2 #11 C3 40 3 3 1 112.608 117.124 -4.516 0.463 1.003 O1 C3 #12 N6 7 3 10 0 123.984 127.152 -3.168 0.204 0.907 O1 C3 #12 C2 7 3 3 1 118.734 117.024 1.710 0.058 0.919 N6 C3 #12 C2 10 3 3 1 117.282 110.421 6.861 1.109 1.129 N7 C4 #13 C5 40 37 37 0 118.222 121.633 -3.411 0.273 1.045 N7 C4 #13 C9 40 37 37 0 124.484 121.633 2.851 0.182 1.045 C5 C4 #13 C9 37 37 37 0 117.294 119.977 -2.683 0.108 0.669 C4 C5 #14 C6 37 37 37 0 121.369 119.977 1.392 0.028 0.669 C4 C5 #14 H5 37 37 5 0 120.588 120.571 0.017 0.000 0.563 C6 C5 #14 H5 37 37 5 0 118.043 120.571 -2.528 0.080 0.563 C5 C6 #15 C7 37 37 37 0 120.614 119.977 0.637 0.006 0.669 C5 C6 #15 H6 37 37 5 0 119.712 120.571 -0.859 0.009 0.563 C7 C6 #15 H6 37 37 5 0 119.675 120.571 -0.896 0.010 0.563 O2 C7 #16 C6 6 37 37 0 114.919 116.495 -1.576 0.053 0.968 O2 C7 #16 C8 6 37 37 0 126.291 116.495 9.796 1.897 0.968 C6 C7 #16 C8 37 37 37 0 118.790 119.977 -1.187 0.021 0.669 C7 C8 #17 C9 37 37 37 0 120.428 119.977 0.451 0.003 0.669 C7 C8 #17 H8 37 37 5 0 121.887 120.571 1.316 0.021 0.563 C9 C8 #17 H8 37 37 5 0 117.685 120.571 -2.886 0.105 0.563 C4 C9 #18 C8 37 37 37 0 121.504 119.977 1.527 0.034 0.669 C4 C9 #18 H9 37 37 5 0 121.390 120.571 0.819 0.008 0.563 C8 C9 #18 H9 37 37 5 0 117.105 120.571 -3.466 0.152 0.563 O2 C10 #19 H110 6 1 5 0 107.776 108.577 -0.801 0.011 0.781 O2 C10 #19 H210 6 1 5 0 111.134 108.577 2.557 0.110 0.781 O2 C10 #19 H310 6 1 5 0 111.136 108.577 2.559 0.110 0.781 H110 C10 #19 H210 5 1 5 0 107.700 108.836 -1.136 0.015 0.516 H110 C10 #19 H310 5 1 5 0 107.699 108.836 -1.137 0.015 0.516 H210 C10 #19 H310 5 1 5 0 111.209 108.836 2.373 0.063 0.516 TOTAL ANGLE STRAIN ENERGY = 16.7281 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O2 #2 C10 37 6 1 0 116.803 13.957 -0.010 -0.128 0.375 C10 O2 #2 C7 1 6 37 0 116.803 13.957 0.004 0.025 0.163 N2 N1 #3 C1 66 66 63 0 105.102 -1.633 0.012 -0.004 0.077 C1 N1 #3 N2 63 66 66 0 105.102 -1.633 -0.004 0.004 0.234 N1 N2 #4 N3 66 66 65 0 111.414 0.108 0.012 0.000 0.101 N3 N2 #4 N1 65 66 66 0 111.414 0.108 0.007 0.000 0.199 N2 N3 #5 N4 66 65 39 0 105.355 -1.005 0.007 -0.005 0.258 N4 N3 #5 N2 39 65 66 0 105.355 -1.005 -0.001 0.001 0.397 N3 N4 #6 N5 65 39 9 1 123.403 0.916 -0.001 0.000 0.300 N5 N4 #6 N3 9 39 65 1 123.403 0.916 0.009 0.006 0.300 N3 N4 #6 C1 65 39 63 0 108.860 -3.227 -0.001 0.002 0.506 C1 N4 #6 N3 63 39 65 0 108.860 -3.227 0.010 -0.062 0.741 N5 N4 #6 C1 9 39 63 1 127.737 0.012 0.009 0.000 0.300 C1 N4 #6 N5 63 39 9 1 127.737 0.012 0.010 0.000 0.300 N4 N5 #7 C2 39 9 3 2 114.575 6.037 0.009 0.041 0.300 C2 N5 #7 N4 3 9 39 2 114.575 6.037 0.016 0.074 0.300 C1 N6 #8 C3 63 10 3 0 117.747 2.366 -0.007 -0.012 0.300 C3 N6 #8 C1 3 10 63 0 117.747 2.366 0.001 0.002 0.300 C1 N6 #8 H60 63 10 28 0 120.897 2.798 -0.007 -0.014 0.300 H60 N6 #8 C1 28 10 63 0 120.897 2.798 -0.005 -0.004 0.100 C3 N6 #8 H60 3 10 28 0 121.356 1.079 0.001 0.000 0.137 H60 N6 #8 C3 28 10 3 0 121.356 1.079 -0.005 -0.001 0.066 C2 N7 #9 C4 3 40 37 0 130.891 14.236 0.013 0.135 0.300 C4 N7 #9 C2 37 40 3 0 130.891 14.236 0.006 0.062 0.300 C2 N7 #9 H7 3 40 28 0 114.495 -0.313 0.013 -0.002 0.228 H7 N7 #9 C2 28 40 3 0 114.495 -0.313 0.001 0.000 0.104 C4 N7 #9 H7 37 40 28 0 114.614 4.326 0.006 0.027 0.423 H7 N7 #9 C4 28 40 37 0 114.614 4.326 0.001 0.002 0.186 N1 C1 #10 N4 66 63 39 0 109.268 -1.597 -0.004 0.008 0.525 N4 C1 #10 N1 39 63 66 0 109.268 -1.597 0.010 -0.018 0.436 N1 C1 #10 N6 66 63 10 0 130.050 2.433 -0.004 -0.007 0.300 N6 C1 #10 N1 10 63 66 0 130.050 2.433 -0.007 -0.012 0.300 N4 C1 #10 N6 39 63 10 0 120.682 0.326 0.010 0.003 0.300 N6 C1 #10 N4 10 63 39 0 120.682 0.326 -0.007 -0.002 0.300 N5 C2 #11 N7 9 3 40 0 125.414 -2.664 0.016 -0.074 0.680 N7 C2 #11 N5 40 3 9 0 125.414 -2.664 0.013 -0.022 0.260 N5 C2 #11 C3 9 3 3 1 121.978 6.274 0.016 0.077 0.300 C3 C2 #11 N5 3 3 9 1 121.978 6.274 0.085 0.400 0.300 N7 C2 #11 C3 40 3 3 1 112.608 -4.516 0.013 -0.043 0.300 C3 C2 #11 N7 3 3 40 1 112.608 -4.516 0.085 -0.288 0.300 O1 C3 #12 N6 7 3 10 0 123.984 -3.168 0.002 -0.014 0.771 N6 C3 #12 O1 10 3 7 0 123.984 -3.168 0.001 -0.003 0.353 O1 C3 #12 C2 7 3 3 1 118.734 1.710 0.002 0.008 0.866 C2 C3 #12 O1 3 3 7 1 118.734 1.710 0.085 -0.034 -0.093 N6 C3 #12 C2 10 3 3 1 117.282 6.861 0.001 0.006 0.300 C2 C3 #12 N6 3 3 10 1 117.282 6.861 0.085 0.437 0.300 N7 C4 #13 C5 40 37 37 0 118.222 -3.411 0.006 -0.045 0.901 C5 C4 #13 N7 37 37 40 0 118.222 -3.411 0.030 -0.110 0.429 N7 C4 #13 C9 40 37 37 0 124.484 2.851 0.006 0.037 0.901 C9 C4 #13 N7 37 37 40 0 124.484 2.851 0.023 0.072 0.429 C5 C4 #13 C9 37 37 37 0 117.294 -2.683 0.030 0.083 -0.411 C9 C4 #13 C5 37 37 37 0 117.294 -2.683 0.023 0.065 -0.411 C4 C5 #14 C6 37 37 37 0 121.369 1.392 0.030 -0.043 -0.411 C6 C5 #14 C4 37 37 37 0 121.369 1.392 0.025 -0.036 -0.411 C4 C5 #14 H5 37 37 5 0 120.588 0.017 0.030 0.000 0.250 H5 C5 #14 C4 5 37 37 0 120.588 0.017 0.004 0.000 0.279 C6 C5 #14 H5 37 37 5 0 118.043 -2.528 0.025 -0.040 0.250 H5 C5 #14 C6 5 37 37 0 118.043 -2.528 0.004 -0.006 0.279 C5 C6 #15 C7 37 37 37 0 120.614 0.637 0.025 -0.017 -0.411 C7 C6 #15 C5 37 37 37 0 120.614 0.637 0.019 -0.012 -0.411 C5 C6 #15 H6 37 37 5 0 119.712 -0.859 0.025 -0.014 0.250 H6 C6 #15 C5 5 37 37 0 119.712 -0.859 0.003 -0.002 0.279 C7 C6 #15 H6 37 37 5 0 119.675 -0.896 0.019 -0.011 0.250 H6 C6 #15 C7 5 37 37 0 119.675 -0.896 0.003 -0.002 0.279 O2 C7 #16 C6 6 37 37 0 114.919 -1.576 -0.010 0.032 0.830 C6 C7 #16 O2 37 37 6 0 114.919 -1.576 0.019 -0.025 0.339 O2 C7 #16 C8 6 37 37 0 126.291 9.796 -0.010 -0.198 0.830 C8 C7 #16 O2 37 37 6 0 126.291 9.796 0.018 0.146 0.339 C6 C7 #16 C8 37 37 37 0 118.790 -1.187 0.019 0.023 -0.411 C8 C7 #16 C6 37 37 37 0 118.790 -1.187 0.018 0.021 -0.411 C7 C8 #17 C9 37 37 37 0 120.428 0.451 0.018 -0.008 -0.411 C9 C8 #17 C7 37 37 37 0 120.428 0.451 0.030 -0.014 -0.411 C7 C8 #17 H8 37 37 5 0 121.887 1.316 0.018 0.014 0.250 H8 C8 #17 C7 5 37 37 0 121.887 1.316 0.001 0.001 0.279 C9 C8 #17 H8 37 37 5 0 117.685 -2.886 0.030 -0.055 0.250 H8 C8 #17 C9 5 37 37 0 117.685 -2.886 0.001 -0.002 0.279 C4 C9 #18 C8 37 37 37 0 121.504 1.527 0.023 -0.037 -0.411 C8 C9 #18 C4 37 37 37 0 121.504 1.527 0.030 -0.048 -0.411 C4 C9 #18 H9 37 37 5 0 121.390 0.819 0.023 0.012 0.250 H9 C9 #18 C4 5 37 37 0 121.390 0.819 0.002 0.001 0.279 C8 C9 #18 H9 37 37 5 0 117.105 -3.466 0.030 -0.066 0.250 H9 C9 #18 C8 5 37 37 0 117.105 -3.466 0.002 -0.004 0.279 O2 C10 #19 H110 6 1 5 0 107.776 -0.801 0.004 -0.004 0.436 H110 C10 #19 O2 5 1 6 0 107.776 -0.801 0.001 0.000 0.013 O2 C10 #19 H210 6 1 5 0 111.134 2.557 0.004 0.012 0.436 H210 C10 #19 O2 5 1 6 0 111.134 2.557 0.002 0.000 0.013 O2 C10 #19 H310 6 1 5 0 111.136 2.559 0.004 0.012 0.436 H310 C10 #19 O2 5 1 6 0 111.136 2.559 0.002 0.000 0.013 H110 C10 #19 H210 5 1 5 0 107.700 -1.136 0.001 0.000 0.115 H210 C10 #19 H110 5 1 5 0 107.700 -1.136 0.002 -0.001 0.115 H110 C10 #19 H310 5 1 5 0 107.699 -1.137 0.001 0.000 0.115 H310 C10 #19 H110 5 1 5 0 107.699 -1.137 0.002 -0.001 0.115 H210 C10 #19 H310 5 1 5 0 111.209 2.373 0.002 0.001 0.115 H310 C10 #19 H210 5 1 5 0 111.209 2.373 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3085 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C1 #10 65 39 9 63 0.000 0.000 0.020 N3 N4 C1 N5 #7 65 39 63 9 0.000 0.000 0.020 N5 N4 C1 N3 #5 9 39 63 65 0.000 0.000 0.020 C1 N6 C3 H60 #20 63 10 3 28 0.000 0.000 0.015 C1 N6 H60 C3 #12 63 10 28 3 0.000 0.000 0.015 C3 N6 H60 C1 #10 3 10 28 63 0.000 0.000 0.015 C2 N7 C4 H7 #21 3 40 37 28 0.000 0.000 0.030 C2 N7 H7 C4 #13 3 40 28 37 0.000 0.000 0.030 C4 N7 H7 C2 #11 37 40 28 3 0.000 0.000 0.030 N1 C1 N4 N6 #8 66 63 39 10 0.000 0.000 0.050 N1 C1 N6 N4 #6 66 63 10 39 0.000 0.000 0.050 N4 C1 N6 N1 #3 39 63 10 66 0.000 0.000 0.050 N5 C2 N7 C3 #12 9 3 40 3 0.000 0.000 0.130 N5 C2 C3 N7 #9 9 3 3 40 0.000 0.000 0.130 N7 C2 C3 N5 #7 40 3 3 9 0.000 0.000 0.130 O1 C3 N6 C2 #11 7 3 10 3 0.000 0.000 0.130 O1 C3 C2 N6 #8 7 3 3 10 0.000 0.000 0.130 N6 C3 C2 O1 #1 10 3 3 7 0.000 0.000 0.130 N7 C4 C5 C9 #18 40 37 37 37 0.000 0.000 0.046 N7 C4 C9 C5 #14 40 37 37 37 0.000 0.000 0.046 C5 C4 C9 N7 #9 37 37 37 40 0.000 0.000 0.046 C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #23 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015 O2 C7 C6 C8 #17 6 37 37 37 0.000 0.000 0.048 O2 C7 C8 C6 #15 6 37 37 37 0.000 0.000 0.048 C6 C7 C8 O2 #2 37 37 37 6 0.000 0.000 0.048 C7 C8 C9 H8 #24 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #18 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #16 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H9 #25 37 37 37 5 0.000 0.000 0.015 C4 C9 H9 C8 #17 37 37 5 37 0.000 0.000 0.015 C8 C9 H9 C4 #13 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #12 N6 #8 C1 7 3 10 63 0 -179.997 0.000 0.000 6.000 0.000 O1 C3 #12 N6 #8 H60 7 3 10 28 0 -0.005 0.827 1.168 4.857 -0.341 O1 C3 #12 C2 #11 N5 7 3 3 9 1 179.999 0.000 0.000 0.600 0.000 O1 C3 #12 C2 #11 N7 7 3 3 40 1 -0.002 0.000 0.000 0.600 0.000 O2 C7 #16 C6 #15 C5 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 O2 C7 #16 C6 #15 H6 6 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 O2 C7 #16 C8 #17 C9 6 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 O2 C7 #16 C8 #17 H8 6 37 37 5 0 0.005 0.000 0.000 7.000 0.000 N1 N2 #4 N3 #5 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000 N1 C1 #10 N4 #6 N3 66 63 39 65 0 0.003 0.000 0.000 4.000 0.000 N1 C1 #10 N4 #6 N5 66 63 39 9 0 180.000 0.000 0.000 4.000 0.000 N1 C1 #10 N6 #8 C3 66 63 10 3 0 179.998 0.000 0.000 6.000 0.000 N1 C1 #10 N6 #8 H60 66 63 10 28 0 0.007 0.000 0.000 6.000 0.000 N2 N1 #3 C1 #10 N4 66 66 63 39 0 -0.003 0.000 0.000 7.000 0.000 N2 N1 #3 C1 #10 N6 66 66 63 10 0 179.995 0.000 0.000 7.000 0.000 N2 N3 #5 N4 #6 N5 66 65 39 9 0 -179.998 0.000 0.000 4.000 0.000 N2 N3 #5 N4 #6 C1 66 65 39 63 0 -0.001 0.000 0.000 4.000 0.000 N3 N2 #4 N1 #3 C1 65 66 66 63 0 0.003 0.000 0.000 7.000 0.000 N3 N4 #6 N5 #7 C2 65 39 9 3 1 179.998 0.000 0.000 6.000 0.000 N3 N4 #6 C1 #10 N6 65 39 63 10 0 -179.996 0.000 0.000 4.000 0.000 N4 N5 #7 C2 #11 N7 39 9 3 40 0 -179.999 0.000 0.000 16.000 0.000 N4 N5 #7 C2 #11 C3 39 9 3 3 0 -0.001 0.000 0.000 16.000 0.000 N4 C1 #10 N6 #8 C3 39 63 10 3 0 -0.003 0.000 0.000 6.000 0.000 N4 C1 #10 N6 #8 H60 39 63 10 28 0 -179.995 0.000 0.000 6.000 0.000 N5 N4 #6 C1 #10 N6 9 39 63 10 0 0.001 0.000 0.000 4.000 0.000 N5 C2 #11 N7 #9 C4 9 3 40 37 0 0.000 0.000 0.000 3.900 0.000 N5 C2 #11 N7 #9 H7 9 3 40 28 0 180.000 0.000 1.045 3.785 -0.291 N5 C2 #11 C3 #12 N6 9 3 3 10 1 -0.001 0.000 0.000 0.600 0.000 N6 C3 #12 C2 #11 N7 10 3 3 40 1 179.997 0.000 0.000 0.600 0.000 N7 C4 #13 C5 #14 C6 40 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N7 C4 #13 C5 #14 H5 40 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N7 C4 #13 C9 #18 C8 40 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 N7 C4 #13 C9 #18 H9 40 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C1 N4 #6 N5 #7 C2 63 39 9 3 1 0.001 0.000 0.000 6.000 0.000 C1 N6 #8 C3 #12 C2 63 10 3 3 2 0.003 0.000 0.000 6.000 0.000 C2 N7 #9 C4 #13 C5 3 40 37 37 0 -179.998 0.000 0.000 4.000 0.000 C2 N7 #9 C4 #13 C9 3 40 37 37 0 0.002 0.000 0.000 4.000 0.000 C2 C3 #12 N6 #8 H60 3 3 10 28 2 179.995 0.000 0.000 6.000 0.000 C3 C2 #11 N7 #9 C4 3 3 40 37 2 -179.998 0.000 0.000 3.600 0.000 C3 C2 #11 N7 #9 H7 3 3 40 28 2 0.001 0.000 0.000 3.600 0.000 C4 C5 #14 C6 #15 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C4 C9 #18 C8 #17 C7 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C4 C9 #18 C8 #17 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C4 #13 N7 #9 H7 37 37 40 28 0 0.002 3.770 0.698 2.542 3.072 C5 C4 #13 C9 #18 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C5 C4 #13 C9 #18 H9 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C6 C5 #14 C4 #13 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #16 O2 #2 C10 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000 C6 C7 #16 C8 #17 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C6 C7 #16 C8 #17 H8 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 O2 #2 C10 #19 H110 37 6 1 5 0 -179.996 0.000 0.000 0.000 0.106 C7 O2 #2 C10 #19 H210 37 6 1 5 0 62.214 0.000 0.000 0.000 0.106 C7 O2 #2 C10 #19 H310 37 6 1 5 0 -62.207 0.000 0.000 0.000 0.106 C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 C8 #17 C9 #18 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C8 C7 #16 O2 #2 C10 37 37 6 1 0 -0.005 0.000 0.000 4.382 0.000 C8 C7 #16 C6 #15 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C4 #13 N7 #9 H7 37 37 40 28 0 -179.998 0.000 0.698 2.542 3.072 C9 C4 #13 C5 #14 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 H5 C5 #14 C6 #15 H6 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H8 C8 #17 C9 #18 H9 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.5977 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.409 31.997 61.210 -29.213 2.641 3.771 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 O1 #1 3.922 -0.064 0.042 -0.106 -36.771 3.776 0.068 N5 #7 O1 #1 3.592 -0.071 0.089 -0.161 25.413 3.655 0.072 N5 #7 N1 #3 3.494 -0.059 0.152 -0.211 15.491 3.709 0.071 N5 #7 N2 #4 3.421 -0.045 0.197 -0.242 0.000 3.709 0.071 N6 #8 N2 #4 3.481 -0.046 0.189 -0.235 0.000 3.767 0.070 N6 #8 N3 #5 3.494 -0.015 0.275 -0.291 14.513 3.890 0.072 N6 #8 N5 #7 2.895 1.048 1.945 -0.897 27.235 3.841 0.072 N7 #9 O1 #1 2.701 1.615 2.717 -1.102 28.380 3.717 0.070 N7 #9 N4 #6 3.556 -0.022 0.258 -0.280 -29.314 3.938 0.072 N7 #9 N6 #8 3.700 -0.064 0.136 -0.200 18.045 3.890 0.072 C1 #10 O1 #1 3.487 -0.002 0.257 -0.259 -10.053 3.916 0.061 C1 #10 N7 #9 4.104 -0.067 0.058 -0.125 -11.013 4.055 0.068 C2 #11 N1 #3 4.006 -0.062 0.036 -0.098 -13.842 3.823 0.067 C2 #11 N2 #4 4.327 -0.046 0.013 -0.059 0.000 3.823 0.067 C2 #11 N3 #5 3.494 0.004 0.307 -0.304 -14.685 3.938 0.070 C2 #11 C1 #10 2.732 3.867 5.683 -1.816 11.211 4.095 0.067 C3 #12 N1 #3 3.603 -0.056 0.141 -0.196 -14.521 3.823 0.067 C3 #12 N2 #4 4.407 -0.042 0.010 -0.052 0.000 3.823 0.067 C3 #12 N3 #5 4.023 -0.068 0.053 -0.121 -21.470 3.938 0.070 C3 #12 N4 #6 2.702 3.441 5.152 -1.711 43.998 3.984 0.070 C4 #13 O1 #1 4.078 -0.057 0.036 -0.093 -4.586 3.916 0.061 C4 #13 O2 #2 4.201 -0.055 0.027 -0.082 -2.832 3.936 0.063 C4 #13 N4 #6 4.388 -0.059 0.028 -0.088 5.774 4.095 0.069 C4 #13 N5 #7 3.059 0.838 1.612 -0.774 -5.224 4.015 0.066 C4 #13 C3 #12 3.843 -0.054 0.149 -0.203 4.031 4.095 0.067 C5 #14 O2 #2 3.627 -0.039 0.175 -0.213 3.683 3.936 0.063 C5 #14 N5 #7 4.439 -0.051 0.018 -0.069 7.235 4.015 0.066 C5 #14 C2 #11 3.748 -0.036 0.203 -0.239 -4.918 4.095 0.067 C6 #15 N7 #9 3.706 -0.035 0.210 -0.244 5.471 4.055 0.068 C7 #16 N7 #9 4.242 -0.063 0.038 -0.101 -3.511 4.055 0.068 C7 #16 C4 #13 2.839 3.389 5.064 -1.675 0.711 4.193 0.068 C8 #17 N5 #7 4.371 -0.054 0.022 -0.076 7.345 4.015 0.066 C8 #17 N7 #9 3.756 -0.046 0.178 -0.224 5.399 4.055 0.068 C8 #17 C2 #11 4.503 -0.052 0.019 -0.072 -5.471 4.095 0.067 C8 #17 C5 #14 2.775 4.233 6.168 -1.935 1.983 4.193 0.068 C9 #18 O2 #2 3.718 -0.053 0.129 -0.182 3.594 3.936 0.063 C9 #18 N4 #6 4.335 -0.062 0.033 -0.095 -8.766 4.095 0.069 C9 #18 N5 #7 3.023 0.981 1.815 -0.833 10.567 4.015 0.066 C9 #18 C2 #11 3.102 0.913 1.722 -0.809 -5.926 4.095 0.067 C9 #18 C3 #12 4.633 -0.046 0.013 -0.059 -6.701 4.095 0.067 C9 #18 C6 #15 2.773 4.263 6.207 -1.944 1.985 4.193 0.068 C10 #19 C6 #15 3.626 -0.001 0.284 -0.285 -2.846 4.075 0.067 C10 #19 C8 #17 2.835 2.512 3.896 -1.384 -3.626 4.075 0.067 C10 #19 C9 #18 4.238 -0.063 0.040 -0.103 -3.252 4.075 0.067 H60 #20 N4 #6 3.296 -0.034 0.034 -0.068 21.250 3.299 0.034 H60 #20 C2 #11 3.458 -0.030 0.018 -0.048 13.133 3.299 0.033 H7 #21 O1 #1 2.214 -0.007 0.065 -0.072 -33.445 2.443 0.019 H7 #21 C3 #12 2.467 0.531 0.961 -0.430 24.939 3.299 0.033 H7 #21 C5 #14 2.511 0.600 1.047 -0.447 -5.834 3.403 0.031 H7 #21 C9 #18 3.344 -0.031 0.039 -0.070 -4.403 3.403 0.031 H5 #22 N7 #9 2.638 0.546 0.961 -0.416 -7.643 3.563 0.030 H5 #22 C7 #16 3.395 -0.003 0.098 -0.101 0.895 3.793 0.025 H5 #22 C8 #17 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H5 #22 C9 #18 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #22 H7 #21 2.294 0.076 0.228 -0.152 8.502 2.792 0.021 H6 #23 O2 #2 2.524 0.467 0.888 -0.421 -5.261 3.325 0.035 H6 #23 C4 #13 3.423 -0.007 0.088 -0.096 1.076 3.793 0.025 H6 #23 C8 #17 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025 H6 #23 C9 #18 3.861 -0.024 0.020 -0.044 -1.911 3.793 0.025 H6 #23 H5 #22 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 H8 #24 O2 #2 2.779 0.086 0.313 -0.226 -4.786 3.325 0.035 H8 #24 C4 #13 3.405 -0.005 0.094 -0.099 1.081 3.793 0.025 H8 #24 C5 #14 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H8 #24 C6 #15 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #24 C10 #19 2.576 0.776 1.264 -0.488 5.312 3.599 0.028 H9 #25 N4 #6 3.549 -0.028 0.038 -0.066 10.678 3.633 0.028 H9 #25 N5 #7 2.353 1.618 2.407 -0.789 -13.513 3.489 0.031 H9 #25 N7 #9 2.767 0.284 0.590 -0.306 -7.293 3.563 0.030 H9 #25 C2 #11 2.874 0.197 0.448 -0.251 8.517 3.633 0.027 H9 #25 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #25 C6 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H9 #25 C7 #16 3.387 -0.002 0.101 -0.103 0.897 3.793 0.025 H9 #25 H8 #24 2.403 0.105 0.275 -0.171 2.284 2.970 0.022 H110 #26 C7 #16 3.278 0.021 0.148 -0.127 0.000 3.793 0.025 H110 #26 C8 #17 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H210 #27 C6 #15 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H210 #27 C7 #16 2.700 0.722 1.164 -0.442 0.000 3.793 0.025 H210 #27 C8 #17 2.830 0.410 0.738 -0.328 0.000 3.793 0.025 H210 #27 H8 #24 2.379 0.126 0.308 -0.182 0.000 2.970 0.022 H310 #28 C6 #15 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H310 #28 C7 #16 2.700 0.722 1.164 -0.442 0.000 3.793 0.025 H310 #28 C8 #17 2.830 0.410 0.738 -0.328 0.000 3.793 0.025 H310 #28 H8 #24 2.379 0.126 0.308 -0.182 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FUCWIJ : N-6--DIDEHYDRO-1,6-DIHYDRO-1-METHYLADENOSINE TRIHYDRATE 9909908411 MOL halgren O E = 71.1974 G = 8.98E-07 MMFF94S New Structure Name/Conformational Index: FUCWIJ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 3 N3 #3 9 C4 #4 63 C5 #5 64 C6 #6 3 N7 #7 66 C8 #8 63 N9 #9 39 C1 #10 1 N6 #11 9 C1_ #12 1 C2_ #13 1 C3_ #14 1 C4_ #15 1 C5_ #16 1 O4_ #17 6 O2_ #18 6 O3_ #19 6 O5_ #20 6 H21 #21 5 H81 #22 5 H61 #23 27 H1_ #24 5 H2_ #25 5 H3_ #26 5 H4_ #27 5 H5_ #28 5 H51_ #29 5 H1 #30 5 H2 #31 5 H3 #32 5 H22 #33 21 H32 #34 21 H52 #35 21 OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=N C2 #2 C=N N3 #3 N=C C4 #4 C5A C5 #5 C5B C6 #6 C=N N7 #7 N5B C8 #8 C5A N9 #9 NPYL C1 #10 CR N6 #11 N=C C1_ #12 CR C2_ #13 CR C3_ #14 CR C4_ #15 CR C5_ #16 CR O4_ #17 OR O2_ #18 OR O3_ #19 OR O5_ #20 OR H21 #21 HC H81 #22 HC H61 #23 HN=C H1_ #24 HC H2_ #25 HC H3_ #26 HC H4_ #27 HC H5_ #28 HC H51_ #29 HC H1 #30 HC H2 #31 HC H3 #32 HC H22 #33 HOR H32 #34 HOR H52 #35 HOR OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.469 C2 #2 0.440 N3 #3 -0.576 C4 #4 -0.026 C5 #5 0.141 C6 #6 0.586 N7 #7 -0.565 C8 #8 0.037 N9 #9 0.048 C1 #10 0.369 N6 #11 -0.850 C1_ #12 0.536 C2_ #13 0.280 C3_ #14 0.280 C4_ #15 0.280 C5_ #16 0.280 O4_ #17 -0.560 O2_ #18 -0.680 O3_ #19 -0.680 O5_ #20 -0.680 H21 #21 0.060 H81 #22 0.150 H61 #23 0.400 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.400 H32 #34 0.400 H52 #35 0.400 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C1 #10 0.000 N6 #11 0.000 C1_ #12 0.000 C2_ #13 0.000 C3_ #14 0.000 C4_ #15 0.000 C5_ #16 0.000 O4_ #17 0.000 O2_ #18 0.000 O3_ #19 0.000 O5_ #20 0.000 H21 #21 0.000 H81 #22 0.000 H61 #23 0.000 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.000 H32 #34 0.000 H52 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 71.19746 Bond Stretching 2.44836 Angle Bending 9.96713 Out-of-Plane Bending 0.00374 Stretch-Bend 0.17466 Bond Torsion Rotatable Bonds 2.66972 Ring Bonds 11.01224 Total Torsion 13.68196 Nonbonded vdW Repulsion 65.65837 vdW Attraction -39.64809 Net vdW 26.01028 Electrostatic 18.91134 RMS gradient = 3.83E-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 40 3 0 1.395 1.370 0.025 0.261 6.110 N1 #1 C6 #6 40 3 0 1.391 1.370 0.021 0.189 6.110 N1 #1 C1 #10 40 1 0 1.456 1.446 0.010 0.035 4.922 C2 #2 N3 #3 3 9 0 1.307 1.290 0.017 0.211 10.077 C2 #2 H21 #21 3 5 0 1.103 1.101 0.002 0.002 4.650 N3 #3 C4 #4 9 63 1 1.360 1.345 0.015 0.106 6.824 C4 #4 C5 #5 63 64 0 1.382 1.377 0.005 0.012 7.118 C4 #4 N9 #9 63 39 0 1.368 1.364 0.004 0.006 6.301 C5 #5 C6 #6 64 3 1 1.451 1.431 0.020 0.147 5.288 C5 #5 N7 #7 64 66 0 1.370 1.369 0.001 0.001 4.456 C6 #6 N6 #11 3 9 0 1.291 1.290 0.001 0.001 10.077 N7 #7 C8 #8 66 63 0 1.318 1.313 0.005 0.014 8.326 C8 #8 N9 #9 63 39 0 1.376 1.364 0.012 0.067 6.301 C8 #8 H81 #22 63 5 0 1.083 1.080 0.003 0.004 5.531 N9 #9 C1_ #12 39 1 0 1.449 1.445 0.004 0.006 6.114 C1 #10 H1 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #10 H2 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #10 H3 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 N6 #11 H61 #23 9 27 0 1.034 1.026 0.008 0.027 6.230 C1_ #12 C2_ #13 1 1 0 1.528 1.508 0.020 0.122 4.258 C1_ #12 O4_ #17 1 6 0 1.439 1.418 0.021 0.152 5.047 C1_ #12 H1_ #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C2_ #13 C3_ #14 1 1 0 1.520 1.508 0.012 0.043 4.258 C2_ #13 O2_ #18 1 6 0 1.432 1.418 0.014 0.065 5.047 C2_ #13 H2_ #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C3_ #14 C4_ #15 1 1 0 1.531 1.508 0.023 0.155 4.258 C3_ #14 O3_ #19 1 6 0 1.439 1.418 0.021 0.149 5.047 C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C4_ #15 C5_ #16 1 1 0 1.530 1.508 0.022 0.145 4.258 C4_ #15 O4_ #17 1 6 0 1.451 1.418 0.033 0.376 5.047 C4_ #15 H4_ #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C5_ #16 O5_ #20 1 6 0 1.424 1.418 0.006 0.012 5.047 C5_ #16 H5_ #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C5_ #16 H51_ #29 1 5 0 1.095 1.093 0.002 0.001 4.766 O2_ #18 H22 #33 6 21 0 0.976 0.972 0.004 0.008 7.794 O3_ #19 H32 #34 6 21 0 0.980 0.972 0.008 0.038 7.794 O5_ #20 H52 #35 6 21 0 0.984 0.972 0.012 0.078 7.794 TOTAL BOND STRAIN ENERGY = 2.4484 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 40 3 0 123.148 128.240 -5.092 0.520 0.883 C2 N1 #1 C1 3 40 1 0 119.848 118.319 1.529 0.051 1.007 C6 N1 #1 C1 3 40 1 0 117.004 118.319 -1.315 0.038 1.007 N1 C2 #2 N3 40 3 9 0 127.357 128.078 -0.721 0.010 0.844 N1 C2 #2 H21 40 3 5 0 113.748 111.684 2.064 0.088 0.959 N3 C2 #2 H21 9 3 5 0 118.895 119.491 -0.596 0.005 0.623 C2 N3 #3 C4 3 9 63 1 110.502 109.989 0.513 0.007 1.247 N3 C4 #4 C5 9 63 64 1 128.327 134.237 -5.910 0.641 0.804 N3 C4 #4 N9 9 63 39 1 127.183 121.741 5.442 0.667 1.068 C5 C4 #4 N9 64 63 39 0 104.488 107.255 -2.767 0.139 0.813 C4 C5 #5 C6 63 64 3 1 119.754 124.890 -5.136 0.496 0.828 C4 C5 #5 N7 63 64 66 0 112.045 111.621 0.424 0.004 1.038 C6 C5 #5 N7 3 64 66 1 128.199 121.821 6.378 0.809 0.949 N1 C6 #6 C5 40 3 64 1 110.911 110.889 0.022 0.000 1.145 N1 C6 #6 N6 40 3 9 0 128.799 128.078 0.721 0.010 0.844 C5 C6 #6 N6 64 3 9 1 120.290 117.060 3.230 0.235 1.053 C5 N7 #7 C8 64 66 63 0 103.966 103.779 0.187 0.001 1.206 N7 C8 #8 N9 66 63 39 0 112.394 110.865 1.529 0.051 1.012 N7 C8 #8 H81 66 63 5 0 125.179 125.134 0.045 0.000 0.643 N9 C8 #8 H81 39 63 5 0 122.427 121.127 1.300 0.023 0.617 C4 N9 #9 C8 63 39 63 0 107.097 109.599 -2.502 0.161 1.152 C4 N9 #9 C1_ 63 39 1 0 128.247 123.380 4.867 0.428 0.854 C8 N9 #9 C1_ 63 39 1 0 124.629 123.380 1.249 0.029 0.854 N1 C1 #10 H1 40 1 5 0 110.437 109.870 0.567 0.005 0.719 N1 C1 #10 H2 40 1 5 0 110.454 109.870 0.584 0.005 0.719 N1 C1 #10 H3 40 1 5 0 112.171 109.870 2.301 0.082 0.719 H1 C1 #10 H2 5 1 5 0 108.761 108.836 -0.075 0.000 0.516 H1 C1 #10 H3 5 1 5 0 107.447 108.836 -1.389 0.022 0.516 H2 C1 #10 H3 5 1 5 0 107.435 108.836 -1.401 0.022 0.516 C6 N6 #11 H61 3 9 27 0 107.060 108.779 -1.719 0.054 0.818 N9 C1_ #12 C2_ 39 1 1 0 114.143 109.170 4.973 0.485 0.927 N9 C1_ #12 O4_ 39 1 6 0 109.558 106.464 3.094 0.305 1.485 N9 C1_ #12 H1_ 39 1 5 0 107.228 106.299 0.929 0.015 0.811 C2_ C1_ #12 O4_ 1 1 6 0 107.207 108.133 -0.926 0.019 0.992 C2_ C1_ #12 H1_ 1 1 5 0 110.812 110.549 0.263 0.001 0.636 O4_ C1_ #12 H1_ 6 1 5 0 107.729 108.577 -0.848 0.012 0.781 C1_ C2_ #13 C3_ 1 1 1 0 100.298 109.608 -9.310 1.722 0.851 C1_ C2_ #13 O2_ 1 1 6 0 113.830 108.133 5.697 0.678 0.992 C1_ C2_ #13 H2_ 1 1 5 0 112.973 110.549 2.424 0.081 0.636 C3_ C2_ #13 O2_ 1 1 6 0 110.561 108.133 2.428 0.126 0.992 C3_ C2_ #13 H2_ 1 1 5 0 110.360 110.549 -0.189 0.000 0.636 O2_ C2_ #13 H2_ 6 1 5 0 108.606 108.577 0.029 0.000 0.781 C2_ C3_ #14 C4_ 1 1 1 0 103.514 109.608 -6.094 0.722 0.851 C2_ C3_ #14 O3_ 1 1 6 0 108.618 108.133 0.485 0.005 0.992 C2_ C3_ #14 H3_ 1 1 5 0 113.703 110.549 3.154 0.136 0.636 C4_ C3_ #14 O3_ 1 1 6 0 109.558 108.133 1.425 0.044 0.992 C4_ C3_ #14 H3_ 1 1 5 0 114.311 110.549 3.762 0.192 0.636 O3_ C3_ #14 H3_ 6 1 5 0 107.012 108.577 -1.565 0.042 0.781 C3_ C4_ #15 C5_ 1 1 1 0 113.500 109.608 3.892 0.275 0.851 C3_ C4_ #15 O4_ 1 1 6 0 107.171 108.133 -0.962 0.020 0.992 C3_ C4_ #15 H4_ 1 1 5 0 111.426 110.549 0.877 0.011 0.636 C5_ C4_ #15 O4_ 1 1 6 0 108.507 108.133 0.374 0.003 0.992 C5_ C4_ #15 H4_ 1 1 5 0 109.076 110.549 -1.473 0.031 0.636 O4_ C4_ #15 H4_ 6 1 5 0 106.896 108.577 -1.681 0.049 0.781 C4_ C5_ #16 O5_ 1 1 6 0 111.879 108.133 3.746 0.297 0.992 C4_ C5_ #16 H5_ 1 1 5 0 110.198 110.549 -0.351 0.002 0.636 C4_ C5_ #16 H51_ 1 1 5 0 110.847 110.549 0.298 0.001 0.636 O5_ C5_ #16 H5_ 6 1 5 0 107.540 108.577 -1.037 0.019 0.781 O5_ C5_ #16 H51_ 6 1 5 0 107.737 108.577 -0.840 0.012 0.781 H5_ C5_ #16 H51_ 5 1 5 0 108.505 108.836 -0.331 0.001 0.516 C1_ O4_ #17 C4_ 1 6 1 0 107.605 106.926 0.679 0.012 1.197 C2_ O2_ #18 H22 1 6 21 0 106.984 106.503 0.481 0.004 0.793 C3_ O3_ #19 H32 1 6 21 0 104.982 106.503 -1.521 0.041 0.793 C5_ O5_ #20 H52 1 6 21 0 106.672 106.503 0.169 0.000 0.793 TOTAL ANGLE STRAIN ENERGY = 9.9671 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 40 3 0 123.148 -5.092 0.025 -0.096 0.300 C6 N1 #1 C2 3 40 3 0 123.148 -5.092 0.021 -0.081 0.300 C2 N1 #1 C1 3 40 1 0 119.848 1.529 0.025 0.029 0.300 C1 N1 #1 C2 1 40 3 0 119.848 1.529 0.010 0.012 0.300 C6 N1 #1 C1 3 40 1 0 117.004 -1.315 0.021 -0.021 0.300 C1 N1 #1 C6 1 40 3 0 117.004 -1.315 0.010 -0.010 0.300 N1 C2 #2 N3 40 3 9 0 127.357 -0.721 0.025 -0.012 0.260 N3 C2 #2 N1 9 3 40 0 127.357 -0.721 0.017 -0.021 0.680 N1 C2 #2 H21 40 3 5 0 113.748 2.064 0.025 0.089 0.685 H21 C2 #2 N1 5 3 40 0 113.748 2.064 0.002 0.001 0.087 N3 C2 #2 H21 9 3 5 0 118.895 -0.596 0.017 -0.017 0.669 H21 C2 #2 N3 5 3 9 0 118.895 -0.596 0.002 0.000 0.037 C2 N3 #3 C4 3 9 63 2 110.502 0.513 0.017 0.007 0.300 C4 N3 #3 C2 63 9 3 2 110.502 0.513 0.015 0.006 0.300 N3 C4 #4 C5 9 63 64 1 128.327 -5.910 0.015 -0.066 0.300 C5 C4 #4 N3 64 63 9 1 128.327 -5.910 0.005 -0.021 0.300 N3 C4 #4 N9 9 63 39 1 127.183 5.442 0.015 0.061 0.300 N9 C4 #4 N3 39 63 9 1 127.183 5.442 0.004 0.015 0.300 C5 C4 #4 N9 64 63 39 0 104.488 -2.767 0.005 -0.014 0.409 N9 C4 #4 C5 39 63 64 0 104.488 -2.767 0.004 -0.011 0.422 C4 C5 #5 C6 63 64 3 1 119.754 -5.136 0.005 -0.019 0.300 C6 C5 #5 C4 3 64 63 1 119.754 -5.136 0.020 -0.078 0.300 C4 C5 #5 N7 63 64 66 0 112.045 0.424 0.005 0.001 0.171 N7 C5 #5 C4 66 64 63 0 112.045 0.424 0.001 0.000 0.078 C6 C5 #5 N7 3 64 66 1 128.199 6.378 0.020 0.096 0.300 N7 C5 #5 C6 66 64 3 1 128.199 6.378 0.001 0.007 0.300 N1 C6 #6 C5 40 3 64 2 110.911 0.022 0.021 0.000 0.300 C5 C6 #6 N1 64 3 40 2 110.911 0.022 0.020 0.000 0.300 N1 C6 #6 N6 40 3 9 0 128.799 0.721 0.021 0.010 0.260 N6 C6 #6 N1 9 3 40 0 128.799 0.721 0.001 0.001 0.680 C5 C6 #6 N6 64 3 9 2 120.290 3.230 0.020 0.049 0.300 N6 C6 #6 C5 9 3 64 2 120.290 3.230 0.001 0.003 0.300 C5 N7 #7 C8 64 66 63 0 103.966 0.187 0.001 0.000 -0.173 C8 N7 #7 C5 63 66 64 0 103.966 0.187 0.005 0.000 0.213 N7 C8 #8 N9 66 63 39 0 112.394 1.529 0.005 0.010 0.525 N9 C8 #8 N7 39 63 66 0 112.394 1.529 0.012 0.021 0.436 N7 C8 #8 H81 66 63 5 0 125.179 0.045 0.005 0.000 0.464 H81 C8 #8 N7 5 63 66 0 125.179 0.045 0.003 0.000 0.110 N9 C8 #8 H81 39 63 5 0 122.427 1.300 0.012 0.026 0.654 H81 C8 #8 N9 5 63 39 0 122.427 1.300 0.003 0.000 0.009 C4 N9 #9 C8 63 39 63 0 107.097 -2.502 0.004 -0.011 0.469 C8 N9 #9 C4 63 39 63 0 107.097 -2.502 0.012 -0.036 0.469 C4 N9 #9 C1_ 63 39 1 0 128.247 4.867 0.004 0.023 0.500 C1_ N9 #9 C4 1 39 63 0 128.247 4.867 0.004 0.014 0.313 C8 N9 #9 C1_ 63 39 1 0 124.629 1.249 0.012 0.019 0.500 C1_ N9 #9 C8 1 39 63 0 124.629 1.249 0.004 0.004 0.313 N1 C1 #10 H1 40 1 5 0 110.437 0.567 0.010 0.005 0.335 H1 C1 #10 N1 5 1 40 0 110.437 0.567 0.002 0.000 0.023 N1 C1 #10 H2 40 1 5 0 110.454 0.584 0.010 0.005 0.335 H2 C1 #10 N1 5 1 40 0 110.454 0.584 0.002 0.000 0.023 N1 C1 #10 H3 40 1 5 0 112.171 2.301 0.010 0.019 0.335 H3 C1 #10 N1 5 1 40 0 112.171 2.301 0.002 0.000 0.023 H1 C1 #10 H2 5 1 5 0 108.761 -0.075 0.002 0.000 0.115 H2 C1 #10 H1 5 1 5 0 108.761 -0.075 0.002 0.000 0.115 H1 C1 #10 H3 5 1 5 0 107.447 -1.389 0.002 -0.001 0.115 H3 C1 #10 H1 5 1 5 0 107.447 -1.389 0.002 -0.001 0.115 H2 C1 #10 H3 5 1 5 0 107.435 -1.401 0.002 -0.001 0.115 H3 C1 #10 H2 5 1 5 0 107.435 -1.401 0.002 -0.001 0.115 C6 N6 #11 H61 3 9 27 0 107.060 -1.719 0.001 -0.002 0.464 H61 N6 #11 C6 27 9 3 0 107.060 -1.719 0.008 -0.007 0.222 N9 C1_ #12 C2_ 39 1 1 0 114.143 4.973 0.004 0.028 0.595 C2_ C1_ #12 N9 1 1 39 0 114.143 4.973 0.020 0.037 0.144 N9 C1_ #12 O4_ 39 1 6 0 109.558 3.094 0.004 0.009 0.300 O4_ C1_ #12 N9 6 1 39 0 109.558 3.094 0.021 0.049 0.300 N9 C1_ #12 H1_ 39 1 5 0 107.228 0.929 0.004 0.005 0.607 H1_ C1_ #12 N9 5 1 39 0 107.228 0.929 0.005 0.001 0.092 C2_ C1_ #12 O4_ 1 1 6 0 107.207 -0.926 0.020 -0.008 0.173 O4_ C1_ #12 C2_ 6 1 1 0 107.207 -0.926 0.021 -0.020 0.417 C2_ C1_ #12 H1_ 1 1 5 0 110.812 0.263 0.020 0.003 0.227 H1_ C1_ #12 C2_ 5 1 1 0 110.812 0.263 0.005 0.000 0.070 O4_ C1_ #12 H1_ 6 1 5 0 107.729 -0.848 0.021 -0.019 0.436 H1_ C1_ #12 O4_ 5 1 6 0 107.729 -0.848 0.005 0.000 0.013 C1_ C2_ #13 C3_ 1 1 1 0 100.298 -9.310 0.020 -0.098 0.206 C3_ C2_ #13 C1_ 1 1 1 0 100.298 -9.310 0.012 -0.058 0.206 C1_ C2_ #13 O2_ 1 1 6 0 113.830 5.697 0.020 0.050 0.173 O2_ C2_ #13 C1_ 6 1 1 0 113.830 5.697 0.014 0.081 0.417 C1_ C2_ #13 H2_ 1 1 5 0 112.973 2.424 0.020 0.028 0.227 H2_ C2_ #13 C1_ 5 1 1 0 112.973 2.424 0.001 0.000 0.070 C3_ C2_ #13 O2_ 1 1 6 0 110.561 2.428 0.012 0.013 0.173 O2_ C2_ #13 C3_ 6 1 1 0 110.561 2.428 0.014 0.034 0.417