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