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comparison CADDSuite-1.0.1/data/OpenBabel/ghemical.prm @ 5:e30a41af9d2b

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author marcel
date Tue, 15 Nov 2011 10:53:16 -0500
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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