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