Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite-1.5/data/OpenBabel/ghemical.prm @ 7:bfab27640f5e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
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children
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7
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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1 //
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2 // The parameters int his file are taken from ghemical.
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3 //
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4
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5 // atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94)
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6 // [SMARTS] [atomtype id number] [typerule] [description]
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7 //
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8 // must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!!
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9
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10 atom [*] FFFF
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11 atom [#1] 0100 (-*) "general hydrogen"
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12 atom [#6] 0600 (-*) "general sp3 carbon"
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13 atom [#6]=* 0601 (=*) "general sp2 carbon"
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14 atom [#6]#* 0602 (#*) "general sp carbon"
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15 atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon"
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16 atom [c] 0603 (~*,~*) "aromatic sp2 carbon"
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17 //atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring"
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18 //atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring"
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19 atom [N] 0700 (-*) "general sp3 nitrogen"
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20 atom [N]=* 0701 (=*) "general sp2 nitrogen"
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21 atom [N]#* 0702 (#*) "general sp nitrogen"
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22 atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen"
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23 atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen"
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24 atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen"
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25 atom [O] 0800 (-*) "general sp3 oxygen"
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26 atom [O]=* 0801 (=*) "general sp2 oxygen"
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27 atom [F]* 0900 (-*) "general fluorine"
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28 atom [P] 0F00 (-*) "general sp3 phosphorus"
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29 atom [S] 1000 (-*) "general sp3 sulphur"
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30 atom [S]=* 1001 (=*) "general sp2 sulphur"
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31 atom [S]=[#8] 1002 (=O) "sulfoxide sulphur"
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32 atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur"
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33 atom [Cl]* 1100 (-*) "general chlorine"
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34 atom [Br]* 2300 (-*) "general bromine"
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35 atom [I]* 3500 (-*) "general iodine"
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36
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37 // bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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38 // [id #1] [id #2] [bondtype] [opt] [fc]
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39 //
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40 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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41 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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42 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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43 //
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44 // parameters containing those should be left last since the first matching
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45 // one is chosen. that is, choose normal parameters if there is any matching
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46 // one, and take wildcarded one only if there is no better choice...
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47 //
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48 // [opt] = Å
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49 // [fc] = kcal/(mol * Å^2)
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50
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51 bond 0602 0602 T 1.204 1400.0
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52 bond 0602 0602 S 1.380 700.0
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53 bond 2300 0601 S 1.890 500.0
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54 bond 0602 0601 S 1.440 1340.0
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55 bond 0602 0601 D 1.440 1340.0
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56 bond 0601 0601 D 1.335 1340.0
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57 bond 0601 0601 S 1.470 700.0
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58 bond 0602 0600 S 1.458 640.0
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59 bond 0601 0600 S 1.501 639.0
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60 bond 0600 0600 S 1.540 633.6
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61 bond 2300 0603 S 1.850 500.0
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62 bond 0602 0603 S 1.440 1340.0
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63 bond 0601 0603 S 1.510 1340.0
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64 bond 0600 0603 S 1.525 640.0
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65 bond 0603 0603 C 1.395 1400.0
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66 bond 0603 0603 S 1.480 1000.0
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67 bond 0601 1100 S 1.750 520.0
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68 bond 0600 1100 S 1.767 600.0
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69 bond 0603 1100 S 1.750 513.4
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70 bond 0601 2300 S 1.850 520.0
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71 bond 0600 2300 S 1.867 600.0
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72 bond 0603 2300 S 1.850 513.4
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73 bond 0601 0900 S 1.330 1200.0
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74 bond 0600 0900 S 1.360 600.0
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75 bond 0603 0900 S 1.330 500.0
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76 bond 0602 0100 S 1.056 700.0
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77 bond 0601 0100 S 1.089 692.0
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78 bond 0600 0100 S 1.100 662.4
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79 bond 0603 0100 S 1.084 692.0
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80 bond 0600 3500 S 2.050 490.0 //added 20050225
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81 bond 0601 3500 S 2.050 490.0 //added 20050225
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82 bond 0602 3500 S 2.050 490.0 //added 20050225
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83 bond 0603 3500 S 2.050 490.0
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84 bond 0602 0702 T 1.158 1600.0
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85 bond 0602 0701 S 1.330 1300.0
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86 bond 0602 0701 D 1.330 1300.0
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87 bond 0601 0701 D 1.270 1305.9
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88 bond 0601 0701 S 1.444 1300.0
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89 bond 0600 0701 S 1.440 760.2
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90 bond 0603 0701 S 1.346 1305.9
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91 bond 0701 0701 D 1.346 1305.9
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92 bond 0701 0701 S 1.418 1300.0
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93 bond 0601 0700 S 1.330 1300.0
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94 bond 0600 0700 S 1.470 760.0
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95 bond 0603 0700 S 1.410 720.0
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96 bond 0100 0700 S 1.080 692.0
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97 bond 0601 0704 S 1.330 1300.0
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98 bond 0600 0704 S 1.470 760.0
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99 bond 0603 0704 S 1.410 720.0
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100 bond 0601 0705 S 1.345 870.1
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101 bond 0600 0705 S 1.450 677.6
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102 bond 0603 0705 S 1.416 1090.1
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103 bond 0100 0705 S 1.000 700.0
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104 bond 0701 0705 S 1.440 667.6
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105 bond 0705 0705 S 1.450 744.5
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106 bond 0603 0703 C 1.346 1305.9
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107 bond 0703 0703 C 1.330 1400.0
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108 bond 0601 0801 D 1.220 1555.2
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109 bond 0705 0801 S 1.240 1120.0
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110 bond 0705 0801 D 1.210 680.0
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111 bond 0601 0800 S 1.330 699.8
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112 bond 0600 0800 S 1.430 618.9
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113 bond 0603 0800 S 1.390 700.0
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114 bond 0100 0800 S 0.950 1007.5
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115 bond 0701 0800 S 1.405 1200.0
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116 bond 0705 0800 S 1.400 620.0
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117 bond 0800 0800 S 1.480 1172.2
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118 bond 0600 0F00 S 1.830 407.6
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119 bond 0801 0F00 S 1.490 1400.0
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120 bond 0801 0F00 D 1.490 1400.0
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Marcel Schumann <schumann.marcel@gmail.com>
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121 bond 0800 0F00 S 1.600 800.0
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122 bond 0601 1001 D 1.710 400.0
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Marcel Schumann <schumann.marcel@gmail.com>
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123 bond 0600 1001 S 1.800 381.6
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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124 bond 0603 1001 S 1.740 700.0
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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125 bond 0601 1000 S 1.780 360.0
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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126 bond 0600 1000 S 1.817 381.6
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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127 bond 0603 1000 S 1.770 360.0
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Marcel Schumann <schumann.marcel@gmail.com>
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128 bond 0700 1000 S 1.625 360.0
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Marcel Schumann <schumann.marcel@gmail.com>
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129 bond 0704 1000 S 1.625 360.0
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Marcel Schumann <schumann.marcel@gmail.com>
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130 bond 0801 1000 D 1.450 600.0
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Marcel Schumann <schumann.marcel@gmail.com>
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131 bond 1000 1000 S 2.030 600.0
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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132 bond 0601 1002 S 1.710 360.0
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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133 bond 0600 1002 S 1.800 381.6
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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134 bond 0801 1002 D 1.450 600.0
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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135 bond 0800 1002 S 1.500 600.0
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136 bond 0600 1003 S 1.800 381.6
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parents:
diff changeset
137 bond 0801 1003 D 1.450 600.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
138 bond 0800 1003 S 1.500 600.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
139 bond FFFF 0100 S 1.008 700.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
140
bfab27640f5e CADDSuite version 1.5
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parents:
diff changeset
141 // angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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parents:
diff changeset
142 // [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc]
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parents:
diff changeset
143 //
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parents:
diff changeset
144 // ordering should be made similarly as in parameters1.txt!!!!!!!
bfab27640f5e CADDSuite version 1.5
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parents:
diff changeset
145 // original Tripos 5.2 did not contain the bond types here at all...
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
146 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
147 // [opt] = deg
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
148 // [fc] = kcal/(mol * deg^2)
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
149
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
150 angle 0602 0602 0601 ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
151 angle 0601 0602 0702 ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
152 angle 0600 0602 0702 ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
153 angle 0603 0602 0702 ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
154 angle 0702 0602 0800 ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
155 angle 2300 0601 2300 ?? 120.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
156 angle 2300 0601 0601 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
157 angle 0601 0601 0601 ?? 121.7 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
158 angle 0602 0601 0600 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
159 angle 0601 0601 0600 ?? 121.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
160 angle 0600 0601 0600 ?? 116.4 0.046
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
161 angle 0602 0601 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
162 angle 0601 0601 0603 ?? 120.0 0.026
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
163 angle 0600 0601 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
164 angle 0603 0601 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
165 angle 0601 0601 1100 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
166 angle 0603 0601 1100 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
167 angle 1100 0601 1100 ?? 122.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
168 angle 0601 0601 2300 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
169 angle 0603 0601 2300 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
170 angle 2300 0601 2300 ?? 122.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
171 angle 0602 0601 0701 ?? 123.0 0.070
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
172 angle 0601 0601 0701 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
173 angle 0600 0601 0701 ?? 118.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
174 angle 0603 0601 0701 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
175 angle 0601 0601 0700 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
176 angle 0600 0601 0700 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
177 angle 0701 0601 0700 ?? 121.8 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
178 angle 0700 0601 0700 ?? 116.4 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
179 angle 0601 0601 0705 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
180 angle 0600 0601 0705 ?? 117.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
181 angle 0603 0601 0705 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
182 angle 0701 0601 0705 ?? 123.0 0.070
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
183 angle 0705 0601 0705 ?? 120.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
184 angle 0602 0601 0801 ?? 120.0 0.060
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
185 angle 0601 0601 0801 ?? 120.0 0.026
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
186 angle 0600 0601 0801 ?? 120.0 0.026
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
187 angle 0603 0601 0801 ?? 120.0 0.026
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
188 angle 0700 0601 0801 ?? 120.0 0.026
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
189 angle 0705 0601 0801 ?? 123.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
190 angle 0601 0601 0800 ?? 120.0 0.072
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
191 angle 0600 0601 0800 ?? 114.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
192 angle 0603 0601 0800 ?? 120.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
193 angle 0705 0601 0800 ?? 110.5 0.014
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
194 angle 0801 0601 0800 ?? 120.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
195 angle 0701 0601 1000 ?? 125.6 0.028
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
196 angle 0705 0601 1000 ?? 111.5 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
197 angle 0801 0601 1000 ?? 125.0 0.016
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
198 angle 0601 0600 0601 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
199 angle 0602 0600 0600 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
200 angle 0601 0600 0600 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
201 angle 0600 0600 0600 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
202 angle 0601 0600 0603 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
203 angle 0600 0600 0603 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
204 angle 0603 0600 0603 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
205 angle 0600 0600 1100 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
206 angle 1100 0600 1100 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
207 angle 0600 0600 2300 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
208 angle 2300 0600 2300 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
209 angle 0603 0600 0900 ?? 110.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
210 angle 0900 0600 0900 ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
211 angle 0601 0600 0100 ?? 110.0 0.016
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
212 angle 0100 0600 0100 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
213 angle 0600 0600 0701 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
214 angle 0601 0600 0700 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
215 angle 0600 0600 0700 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
216 angle 0603 0600 0700 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
217 angle 0601 0600 0705 ?? 109.5 0.022
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
218 angle 0600 0600 0705 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
219 angle 0603 0600 0705 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
220 angle 0100 0600 0705 ?? 110.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
221 angle 0701 0600 0705 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
222 angle 0705 0600 0705 ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
223 angle 0900 0600 0703 ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
224 angle 0601 0600 0800 ?? 109.5 0.022
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
225 angle 0600 0600 0800 ?? 109.5 0.022
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
226 angle 0603 0600 0800 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
227 angle 0705 0600 0800 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
228 angle 0800 0600 0800 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
229 angle 0600 0600 0F00 ?? 112.0 0.014
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
230 angle 0601 0600 1001 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
231 angle 0600 0600 1001 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
232 angle 0705 0600 1001 ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
233 angle 0601 0600 1000 ?? 107.8 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
234 angle 0600 0600 1000 ?? 107.8 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
235 angle 0603 0600 1000 ?? 107.8 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
236 angle 0705 0600 1000 ?? 109.5 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
237 angle 0800 0600 1000 ?? 107.8 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
238 angle 2300 0603 0603 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
239 angle 0601 0603 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
240 angle 0600 0603 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
241 angle 0603 0603 0603 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
242 angle 0603 0603 1100 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
243 angle 0603 0603 2300 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
244 angle 0603 0603 0900 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
245 angle 0603 0603 3500 ?? 120.0 0.036
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
246 angle 0600 0603 0701 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
247 angle 0603 0603 0701 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
248 angle 0701 0603 0701 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
249 angle 0603 0603 0700 ?? 120.0 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
250 angle 0600 0603 0705 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
251 angle 0603 0603 0705 ?? 120.0 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
252 angle 0701 0603 0705 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
253 angle 0705 0603 0705 ?? 120.0 0.030
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
254 angle 0601 0603 0703 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
255 angle 0600 0603 0703 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
256 angle 0603 0603 0703 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
257 angle 0705 0603 0703 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
258 angle 0600 0603 0800 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
259 angle 0603 0603 0800 ?? 120.0 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
260 angle 0603 0603 1001 ?? 120.0 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
261 angle 0603 0603 1000 ?? 120.0 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
262 angle 0602 0701 0601 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
263 angle 0601 0701 0601 ?? 123.0 0.080
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
264 angle 0601 0701 0600 ?? 110.0 0.082
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
265 angle 0601 0701 0603 ?? 123.0 0.080
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
266 angle 0600 0701 0603 ?? 110.0 0.082
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
267 angle 0603 0701 0603 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
268 angle 0601 0701 0701 ?? 112.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
269 angle 0600 0701 0701 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
270 angle 0603 0701 0701 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
271 angle 0601 0701 0705 ?? 120.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
272 angle 0601 0701 0800 ?? 105.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
273 angle 0601 0700 0600 ?? 110.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
274 angle 0600 0700 0600 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
275 angle 0600 0700 0603 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
276 angle 0603 0700 0603 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
277 angle 0600 0700 1001 ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
278 angle 0600 0704 0600 ?? 109.5 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
279 angle 0601 0705 0601 ?? 120.0 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
280 angle 0601 0705 0600 ?? 118.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
281 angle 0600 0705 0600 ?? 122.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
282 angle 0601 0705 0603 ?? 120.0 0.052
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
283 angle 0600 0705 0603 ?? 118.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
284 angle 0603 0705 0603 ?? 120.0 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
285 angle 0601 0705 0100 ?? 119.0 0.016
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
286 angle 0600 0705 0100 ?? 117.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
287 angle 0601 0705 0701 ?? 120.0 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
288 angle 0600 0705 0701 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
289 angle 0603 0705 0701 ?? 109.5 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
290 angle 0601 0705 0705 ?? 120.0 0.018
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
291 angle 0600 0705 0705 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
292 angle 0603 0705 0705 ?? 120.0 0.052
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
293 angle 0601 0705 0801 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
294 angle 0600 0705 0801 ?? 120.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
295 angle 0603 0705 0801 ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
296 angle 0801 0705 0801 ?? 120.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
297 angle 0603 0703 0603 ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
298 angle 0601 0800 0601 ?? 110.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
299 angle 0601 0800 0600 ?? 109.5 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
300 angle 0600 0800 0600 ?? 109.5 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
301 angle 0601 0800 0603 ?? 110.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
302 angle 0600 0800 0603 ?? 110.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
303 angle 0603 0800 0603 ?? 110.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
304 angle 0601 0800 0701 ?? 108.5 0.044
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
305 angle 0600 0800 0800 ?? 103.9 0.094
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
306 angle 0600 0800 0F00 ?? 120.0 0.010
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
307 angle 0801 0F00 0801 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
308 angle 0801 0F00 0800 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
309 angle 0800 0F00 0800 ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
310 angle 0600 1001 0700 ?? 111.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
311 angle 0603 1001 0700 ?? 111.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
312 angle 0601 1000 0600 ?? 94.3 0.022
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
313 angle 0600 1000 0600 ?? 98.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
314 angle 0603 1000 0603 ?? 97.5 0.062
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
315 angle 0603 1000 1000 ?? 102.9 0.060
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
316 angle 0801 1003 0801 ?? 118.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
317 angle FFFF 0601 0100 ?? 120.0 0.012
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
318 angle FFFF 0600 0100 ?? 109.5 0.016
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
319 angle FFFF 1002 0801 ?? 107.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
320 angle FFFF 1003 0801 ?? 107.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
321 angle FFFF 0602 FFFF ?? 180.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
322 angle FFFF 0601 FFFF ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
323 angle FFFF 0600 FFFF ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
324 angle FFFF 0603 FFFF ?? 120.0 0.024
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
325 angle FFFF 0702 FFFF ?? 180.0 0.080
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
326 angle FFFF 0701 FFFF ?? 120.0 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
327 angle FFFF 0700 FFFF ?? 109.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
328 angle FFFF 0704 FFFF ?? 109.5 0.010
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
329 angle FFFF 0705 FFFF ?? 120.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
330 angle FFFF 0703 FFFF ?? 120.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
331 angle FFFF 0800 FFFF ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
332 angle FFFF 0F00 FFFF ?? 109.5 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
333 angle FFFF 1001 FFFF ?? 110.5 0.040
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
334 angle FFFF 1000 FFFF ?? 97.0 0.020
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
335
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
336 // torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
337 // [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s]
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
338 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
339 // ordering should be made similarly as in parameters1.txt!!!!!!!
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
340 // original Tripos 5.2 did not contain all these bond types here...
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
341 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
342 // [k] = kcal/mol (rotational barrier ???)
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
343
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
344 torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
345 torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
346 torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
347 torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
348 torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
349 torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
350 torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
351 torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
352 torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
353 torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
354 torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
355 torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
356 torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
357 torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
358 torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
359 torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
360 torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
361 torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
362 torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
363 torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
364 torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
365 torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
366 torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
367 torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
368 torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
369 torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
370 torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
371 torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
372 torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
373 torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
374 torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
375 torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
376 torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
377 torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
378 torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
379 torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
380 torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
381 torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
382 torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
383 torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
384 torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
385 torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
386 torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
387 torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
388 torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
389 torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
390 torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
391 torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
392 torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
393 torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
394 torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
395 torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
396 torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
397 torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
398 torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
399 torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
400 torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
401 torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
402 torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
403 torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
404 torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
405 torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
406 torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
407 torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
408 torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
409 torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
410 torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
411 torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
412 torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
413 torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
414
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
415 // lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
416 // [id] [r] [k]
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
417 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
418 // [r] = Å
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
419 // [k] = kcal/mol
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
420
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
421 vdw 0100 1.50 0.042
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
422 vdw 0600 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
423 vdw 0601 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
424 vdw 0602 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
425 vdw 0603 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
426 vdw 0604 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
427 vdw 0605 1.70 0.107
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
428 vdw 0700 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
429 vdw 0701 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
430 vdw 0702 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
431 vdw 0703 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
432 vdw 0704 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
433 vdw 0705 1.55 0.095
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
434 vdw 0800 1.52 0.116
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
435 vdw 0801 1.52 0.116
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
436 vdw 0900 1.47 0.109
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
437 vdw 0F00 1.80 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
438 vdw 1000 1.80 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
439 vdw 1001 1.80 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
440 vdw 1002 1.80 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
441 vdw 1003 1.80 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
442 vdw 1100 1.75 0.314
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
443 vdw 2300 1.85 0.434
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
444 vdw 3500 1.98 0.623
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
445 vdw FFFF 1.50 0.042
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
446
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
447 // atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
448 // [id #1] [id #2] [delta]
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
449 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
450 // THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!!
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
451 //
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
452 // sign of [delta] is inverted if order of atoms is switched...
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
453 // sign of [delta] is inverted if order of atoms is switched...
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
454 // sign of [delta] is inverted if order of atoms is switched...
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
455
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
456 charge 0601 0100 S +0.100
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
457 charge 0602 0100 S +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
458 charge 0603 0100 S +0.100
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
459 charge 0604 0100 S +0.050
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
460 charge 0700 0100 S +0.100
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
461 charge 0701 0100 S +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
462 charge 0702 0100 S +0.250
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
463 charge 0703 0100 S +0.250
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
464 charge 0704 0100 S +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
465 charge 0705 0100 S +0.150
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
466 charge 0800 0100 S +0.250
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
467 charge 0801 0601 D +0.100
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
468 charge 0900 0100 S +0.500
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
469 charge 0900 0600 S +0.125
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
470 charge 1002 0801 D +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
471 charge 1003 0801 D +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
472 charge 1100 0600 S +0.150
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
473 charge 2300 0600 S +0.175
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
474 charge 3500 0600 S +0.200
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
475
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
476