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