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CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:13:59 -0400 |
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// // The parameters int his file are taken from ghemical. // // atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94) // [SMARTS] [atomtype id number] [typerule] [description] // // must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!! atom [*] FFFF atom [#1] 0100 (-*) "general hydrogen" atom [#6] 0600 (-*) "general sp3 carbon" atom [#6]=* 0601 (=*) "general sp2 carbon" atom [#6]#* 0602 (#*) "general sp carbon" atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon" atom [c] 0603 (~*,~*) "aromatic sp2 carbon" //atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring" //atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring" atom [N] 0700 (-*) "general sp3 nitrogen" atom [N]=* 0701 (=*) "general sp2 nitrogen" atom [N]#* 0702 (#*) "general sp nitrogen" atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen" atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen" atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen" atom [O] 0800 (-*) "general sp3 oxygen" atom [O]=* 0801 (=*) "general sp2 oxygen" atom [F]* 0900 (-*) "general fluorine" atom [P] 0F00 (-*) "general sp3 phosphorus" atom [S] 1000 (-*) "general sp3 sulphur" atom [S]=* 1001 (=*) "general sp2 sulphur" atom [S]=[#8] 1002 (=O) "sulfoxide sulphur" atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur" atom [Cl]* 1100 (-*) "general chlorine" atom [Br]* 2300 (-*) "general bromine" atom [I]* 3500 (-*) "general iodine" // bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) // [id #1] [id #2] [bondtype] [opt] [fc] // // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! // // parameters containing those should be left last since the first matching // one is chosen. that is, choose normal parameters if there is any matching // one, and take wildcarded one only if there is no better choice... // // [opt] = Å // [fc] = kcal/(mol * Å^2) bond 0602 0602 T 1.204 1400.0 bond 0602 0602 S 1.380 700.0 bond 2300 0601 S 1.890 500.0 bond 0602 0601 S 1.440 1340.0 bond 0602 0601 D 1.440 1340.0 bond 0601 0601 D 1.335 1340.0 bond 0601 0601 S 1.470 700.0 bond 0602 0600 S 1.458 640.0 bond 0601 0600 S 1.501 639.0 bond 0600 0600 S 1.540 633.6 bond 2300 0603 S 1.850 500.0 bond 0602 0603 S 1.440 1340.0 bond 0601 0603 S 1.510 1340.0 bond 0600 0603 S 1.525 640.0 bond 0603 0603 C 1.395 1400.0 bond 0603 0603 S 1.480 1000.0 bond 0601 1100 S 1.750 520.0 bond 0600 1100 S 1.767 600.0 bond 0603 1100 S 1.750 513.4 bond 0601 2300 S 1.850 520.0 bond 0600 2300 S 1.867 600.0 bond 0603 2300 S 1.850 513.4 bond 0601 0900 S 1.330 1200.0 bond 0600 0900 S 1.360 600.0 bond 0603 0900 S 1.330 500.0 bond 0602 0100 S 1.056 700.0 bond 0601 0100 S 1.089 692.0 bond 0600 0100 S 1.100 662.4 bond 0603 0100 S 1.084 692.0 bond 0600 3500 S 2.050 490.0 //added 20050225 bond 0601 3500 S 2.050 490.0 //added 20050225 bond 0602 3500 S 2.050 490.0 //added 20050225 bond 0603 3500 S 2.050 490.0 bond 0602 0702 T 1.158 1600.0 bond 0602 0701 S 1.330 1300.0 bond 0602 0701 D 1.330 1300.0 bond 0601 0701 D 1.270 1305.9 bond 0601 0701 S 1.444 1300.0 bond 0600 0701 S 1.440 760.2 bond 0603 0701 S 1.346 1305.9 bond 0701 0701 D 1.346 1305.9 bond 0701 0701 S 1.418 1300.0 bond 0601 0700 S 1.330 1300.0 bond 0600 0700 S 1.470 760.0 bond 0603 0700 S 1.410 720.0 bond 0100 0700 S 1.080 692.0 bond 0601 0704 S 1.330 1300.0 bond 0600 0704 S 1.470 760.0 bond 0603 0704 S 1.410 720.0 bond 0601 0705 S 1.345 870.1 bond 0600 0705 S 1.450 677.6 bond 0603 0705 S 1.416 1090.1 bond 0100 0705 S 1.000 700.0 bond 0701 0705 S 1.440 667.6 bond 0705 0705 S 1.450 744.5 bond 0603 0703 C 1.346 1305.9 bond 0703 0703 C 1.330 1400.0 bond 0601 0801 D 1.220 1555.2 bond 0705 0801 S 1.240 1120.0 bond 0705 0801 D 1.210 680.0 bond 0601 0800 S 1.330 699.8 bond 0600 0800 S 1.430 618.9 bond 0603 0800 S 1.390 700.0 bond 0100 0800 S 0.950 1007.5 bond 0701 0800 S 1.405 1200.0 bond 0705 0800 S 1.400 620.0 bond 0800 0800 S 1.480 1172.2 bond 0600 0F00 S 1.830 407.6 bond 0801 0F00 S 1.490 1400.0 bond 0801 0F00 D 1.490 1400.0 bond 0800 0F00 S 1.600 800.0 bond 0601 1001 D 1.710 400.0 bond 0600 1001 S 1.800 381.6 bond 0603 1001 S 1.740 700.0 bond 0601 1000 S 1.780 360.0 bond 0600 1000 S 1.817 381.6 bond 0603 1000 S 1.770 360.0 bond 0700 1000 S 1.625 360.0 bond 0704 1000 S 1.625 360.0 bond 0801 1000 D 1.450 600.0 bond 1000 1000 S 2.030 600.0 bond 0601 1002 S 1.710 360.0 bond 0600 1002 S 1.800 381.6 bond 0801 1002 D 1.450 600.0 bond 0800 1002 S 1.500 600.0 bond 0600 1003 S 1.800 381.6 bond 0801 1003 D 1.450 600.0 bond 0800 1003 S 1.500 600.0 bond FFFF 0100 S 1.008 700.0 // angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) // [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc] // // ordering should be made similarly as in parameters1.txt!!!!!!! // original Tripos 5.2 did not contain the bond types here at all... // // [opt] = deg // [fc] = kcal/(mol * deg^2) angle 0602 0602 0601 ?? 180.0 0.040 angle 0601 0602 0702 ?? 180.0 0.040 angle 0600 0602 0702 ?? 180.0 0.040 angle 0603 0602 0702 ?? 180.0 0.040 angle 0702 0602 0800 ?? 180.0 0.040 angle 2300 0601 2300 ?? 120.0 0.020 angle 2300 0601 0601 ?? 120.0 0.036 angle 0601 0601 0601 ?? 121.7 0.018 angle 0602 0601 0600 ?? 120.0 0.024 angle 0601 0601 0600 ?? 121.0 0.024 angle 0600 0601 0600 ?? 116.4 0.046 angle 0602 0601 0603 ?? 120.0 0.024 angle 0601 0601 0603 ?? 120.0 0.026 angle 0600 0601 0603 ?? 120.0 0.024 angle 0603 0601 0603 ?? 120.0 0.024 angle 0601 0601 1100 ?? 120.0 0.036 angle 0603 0601 1100 ?? 120.0 0.036 angle 1100 0601 1100 ?? 122.0 0.030 angle 0601 0601 2300 ?? 120.0 0.036 angle 0603 0601 2300 ?? 120.0 0.036 angle 2300 0601 2300 ?? 122.0 0.030 angle 0602 0601 0701 ?? 123.0 0.070 angle 0601 0601 0701 ?? 120.0 0.024 angle 0600 0601 0701 ?? 118.0 0.020 angle 0603 0601 0701 ?? 120.0 0.040 angle 0601 0601 0700 ?? 120.0 0.024 angle 0600 0601 0700 ?? 118.0 0.040 angle 0701 0601 0700 ?? 121.8 0.030 angle 0700 0601 0700 ?? 116.4 0.030 angle 0601 0601 0705 ?? 120.0 0.024 angle 0600 0601 0705 ?? 117.0 0.020 angle 0603 0601 0705 ?? 120.0 0.040 angle 0701 0601 0705 ?? 123.0 0.070 angle 0705 0601 0705 ?? 120.0 0.030 angle 0602 0601 0801 ?? 120.0 0.060 angle 0601 0601 0801 ?? 120.0 0.026 angle 0600 0601 0801 ?? 120.0 0.026 angle 0603 0601 0801 ?? 120.0 0.026 angle 0700 0601 0801 ?? 120.0 0.026 angle 0705 0601 0801 ?? 123.0 0.030 angle 0601 0601 0800 ?? 120.0 0.072 angle 0600 0601 0800 ?? 114.0 0.030 angle 0603 0601 0800 ?? 120.0 0.030 angle 0705 0601 0800 ?? 110.5 0.014 angle 0801 0601 0800 ?? 120.0 0.030 angle 0701 0601 1000 ?? 125.6 0.028 angle 0705 0601 1000 ?? 111.5 0.030 angle 0801 0601 1000 ?? 125.0 0.016 angle 0601 0600 0601 ?? 109.5 0.018 angle 0602 0600 0600 ?? 109.5 0.024 angle 0601 0600 0600 ?? 109.5 0.018 angle 0600 0600 0600 ?? 109.5 0.024 angle 0601 0600 0603 ?? 109.5 0.018 angle 0600 0600 0603 ?? 109.5 0.024 angle 0603 0600 0603 ?? 109.5 0.018 angle 0600 0600 1100 ?? 109.5 0.020 angle 1100 0600 1100 ?? 109.5 0.020 angle 0600 0600 2300 ?? 109.5 0.020 angle 2300 0600 2300 ?? 109.5 0.020 angle 0603 0600 0900 ?? 110.0 0.024 angle 0900 0600 0900 ?? 109.5 0.040 angle 0601 0600 0100 ?? 110.0 0.016 angle 0100 0600 0100 ?? 109.5 0.024 angle 0600 0600 0701 ?? 109.5 0.018 angle 0601 0600 0700 ?? 109.5 0.018 angle 0600 0600 0700 ?? 109.5 0.024 angle 0603 0600 0700 ?? 109.5 0.018 angle 0601 0600 0705 ?? 109.5 0.022 angle 0600 0600 0705 ?? 109.5 0.018 angle 0603 0600 0705 ?? 109.5 0.020 angle 0100 0600 0705 ?? 110.0 0.020 angle 0701 0600 0705 ?? 109.5 0.020 angle 0705 0600 0705 ?? 109.5 0.040 angle 0900 0600 0703 ?? 109.5 0.040 angle 0601 0600 0800 ?? 109.5 0.022 angle 0600 0600 0800 ?? 109.5 0.022 angle 0603 0600 0800 ?? 109.5 0.018 angle 0705 0600 0800 ?? 109.5 0.020 angle 0800 0600 0800 ?? 109.5 0.020 angle 0600 0600 0F00 ?? 112.0 0.014 angle 0601 0600 1001 ?? 109.5 0.018 angle 0600 0600 1001 ?? 109.5 0.018 angle 0705 0600 1001 ?? 109.5 0.040 angle 0601 0600 1000 ?? 107.8 0.018 angle 0600 0600 1000 ?? 107.8 0.018 angle 0603 0600 1000 ?? 107.8 0.018 angle 0705 0600 1000 ?? 109.5 0.024 angle 0800 0600 1000 ?? 107.8 0.020 angle 2300 0603 0603 ?? 120.0 0.036 angle 0601 0603 0603 ?? 120.0 0.024 angle 0600 0603 0603 ?? 120.0 0.024 angle 0603 0603 0603 ?? 120.0 0.024 angle 0603 0603 1100 ?? 120.0 0.036 angle 0603 0603 2300 ?? 120.0 0.036 angle 0603 0603 0900 ?? 120.0 0.036 angle 0603 0603 3500 ?? 120.0 0.036 angle 0600 0603 0701 ?? 120.0 0.040 angle 0603 0603 0701 ?? 120.0 0.040 angle 0701 0603 0701 ?? 120.0 0.040 angle 0603 0603 0700 ?? 120.0 0.062 angle 0600 0603 0705 ?? 120.0 0.040 angle 0603 0603 0705 ?? 120.0 0.062 angle 0701 0603 0705 ?? 118.0 0.040 angle 0705 0603 0705 ?? 120.0 0.030 angle 0601 0603 0703 ?? 120.0 0.040 angle 0600 0603 0703 ?? 120.0 0.040 angle 0603 0603 0703 ?? 120.0 0.024 angle 0705 0603 0703 ?? 118.0 0.040 angle 0600 0603 0800 ?? 120.0 0.040 angle 0603 0603 0800 ?? 120.0 0.062 angle 0603 0603 1001 ?? 120.0 0.062 angle 0603 0603 1000 ?? 120.0 0.062 angle 0602 0701 0601 ?? 120.0 0.040 angle 0601 0701 0601 ?? 123.0 0.080 angle 0601 0701 0600 ?? 110.0 0.082 angle 0601 0701 0603 ?? 123.0 0.080 angle 0600 0701 0603 ?? 110.0 0.082 angle 0603 0701 0603 ?? 120.0 0.040 angle 0601 0701 0701 ?? 112.0 0.044 angle 0600 0701 0701 ?? 118.0 0.040 angle 0603 0701 0701 ?? 118.0 0.040 angle 0601 0701 0705 ?? 120.0 0.044 angle 0601 0701 0800 ?? 105.0 0.044 angle 0601 0700 0600 ?? 110.0 0.040 angle 0600 0700 0600 ?? 109.5 0.018 angle 0600 0700 0603 ?? 118.0 0.040 angle 0603 0700 0603 ?? 118.0 0.040 angle 0600 0700 1001 ?? 109.5 0.040 angle 0600 0704 0600 ?? 109.5 0.018 angle 0601 0705 0601 ?? 120.0 0.018 angle 0601 0705 0600 ?? 118.0 0.044 angle 0600 0705 0600 ?? 122.0 0.040 angle 0601 0705 0603 ?? 120.0 0.052 angle 0600 0705 0603 ?? 118.0 0.044 angle 0603 0705 0603 ?? 120.0 0.044 angle 0601 0705 0100 ?? 119.0 0.016 angle 0600 0705 0100 ?? 117.0 0.020 angle 0601 0705 0701 ?? 120.0 0.018 angle 0600 0705 0701 ?? 120.0 0.024 angle 0603 0705 0701 ?? 109.5 0.044 angle 0601 0705 0705 ?? 120.0 0.018 angle 0600 0705 0705 ?? 120.0 0.024 angle 0603 0705 0705 ?? 120.0 0.052 angle 0601 0705 0801 ?? 120.0 0.024 angle 0600 0705 0801 ?? 120.0 0.020 angle 0603 0705 0801 ?? 120.0 0.024 angle 0801 0705 0801 ?? 120.0 0.020 angle 0603 0703 0603 ?? 120.0 0.040 angle 0601 0800 0601 ?? 110.0 0.020 angle 0601 0800 0600 ?? 109.5 0.044 angle 0600 0800 0600 ?? 109.5 0.044 angle 0601 0800 0603 ?? 110.0 0.020 angle 0600 0800 0603 ?? 110.0 0.020 angle 0603 0800 0603 ?? 110.0 0.020 angle 0601 0800 0701 ?? 108.5 0.044 angle 0600 0800 0800 ?? 103.9 0.094 angle 0600 0800 0F00 ?? 120.0 0.010 angle 0801 0F00 0801 ?? 109.5 0.020 angle 0801 0F00 0800 ?? 109.5 0.020 angle 0800 0F00 0800 ?? 109.5 0.020 angle 0600 1001 0700 ?? 111.0 0.040 angle 0603 1001 0700 ?? 111.0 0.040 angle 0601 1000 0600 ?? 94.3 0.022 angle 0600 1000 0600 ?? 98.0 0.020 angle 0603 1000 0603 ?? 97.5 0.062 angle 0603 1000 1000 ?? 102.9 0.060 angle 0801 1003 0801 ?? 118.0 0.040 angle FFFF 0601 0100 ?? 120.0 0.012 angle FFFF 0600 0100 ?? 109.5 0.016 angle FFFF 1002 0801 ?? 107.0 0.040 angle FFFF 1003 0801 ?? 107.0 0.040 angle FFFF 0602 FFFF ?? 180.0 0.040 angle FFFF 0601 FFFF ?? 120.0 0.024 angle FFFF 0600 FFFF ?? 109.5 0.020 angle FFFF 0603 FFFF ?? 120.0 0.024 angle FFFF 0702 FFFF ?? 180.0 0.080 angle FFFF 0701 FFFF ?? 120.0 0.040 angle FFFF 0700 FFFF ?? 109.5 0.040 angle FFFF 0704 FFFF ?? 109.5 0.010 angle FFFF 0705 FFFF ?? 120.0 0.020 angle FFFF 0703 FFFF ?? 120.0 0.020 angle FFFF 0800 FFFF ?? 109.5 0.020 angle FFFF 0F00 FFFF ?? 109.5 0.020 angle FFFF 1001 FFFF ?? 110.5 0.040 angle FFFF 1000 FFFF ?? 97.0 0.020 // torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) // [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s] // // ordering should be made similarly as in parameters1.txt!!!!!!! // original Tripos 5.2 did not contain all these bond types here... // // [k] = kcal/mol (rotational barrier ???) torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0 torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0 torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0 torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0 torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0 torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0 torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0 torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0 torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0 torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0 torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0 torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0 torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0 torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0 torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0 torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0 torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0 torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0 torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0 torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0 torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0 torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0 torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0 torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0 torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0 torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0 torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0 torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0 torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0 torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0 torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0 torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0 torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0 torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0 torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0 torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0 torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0 torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0 torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0 torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0 torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0 torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0 torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0 torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0 torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0 torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0 torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0 torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0 torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0 torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0 torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0 torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0 torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0 torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0 torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0 torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0 torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0 torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0 torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0 torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0 torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0 torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0 torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0 torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0 torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0 torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0 torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0 torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0 torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0 torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0 // lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) // [id] [r] [k] // // [r] = Å // [k] = kcal/mol vdw 0100 1.50 0.042 vdw 0600 1.70 0.107 vdw 0601 1.70 0.107 vdw 0602 1.70 0.107 vdw 0603 1.70 0.107 vdw 0604 1.70 0.107 vdw 0605 1.70 0.107 vdw 0700 1.55 0.095 vdw 0701 1.55 0.095 vdw 0702 1.55 0.095 vdw 0703 1.55 0.095 vdw 0704 1.55 0.095 vdw 0705 1.55 0.095 vdw 0800 1.52 0.116 vdw 0801 1.52 0.116 vdw 0900 1.47 0.109 vdw 0F00 1.80 0.314 vdw 1000 1.80 0.314 vdw 1001 1.80 0.314 vdw 1002 1.80 0.314 vdw 1003 1.80 0.314 vdw 1100 1.75 0.314 vdw 2300 1.85 0.434 vdw 3500 1.98 0.623 vdw FFFF 1.50 0.042 // atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) // [id #1] [id #2] [delta] // // THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!! // // sign of [delta] is inverted if order of atoms is switched... // sign of [delta] is inverted if order of atoms is switched... // sign of [delta] is inverted if order of atoms is switched... charge 0601 0100 S +0.100 charge 0602 0100 S +0.200 charge 0603 0100 S +0.100 charge 0604 0100 S +0.050 charge 0700 0100 S +0.100 charge 0701 0100 S +0.200 charge 0702 0100 S +0.250 charge 0703 0100 S +0.250 charge 0704 0100 S +0.200 charge 0705 0100 S +0.150 charge 0800 0100 S +0.250 charge 0801 0601 D +0.100 charge 0900 0100 S +0.500 charge 0900 0600 S +0.125 charge 1002 0801 D +0.200 charge 1003 0801 D +0.200 charge 1100 0600 S +0.150 charge 2300 0600 S +0.175 charge 3500 0600 S +0.200