1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
VGH VGH '3-[(1R)-1-(2,6-dichloro-3-fluorophen' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGH
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
VGH CL2 CL CL 0.000 0.000 0.000 0.000
VGH C18 C CR6 0.000 -0.291 1.526 0.775
VGH C12 C CR6 0.000 0.759 2.223 1.349
VGH F F F 0.000 2.011 1.717 1.306
VGH C2 C CR16 0.000 0.526 3.440 1.967
VGH H2 H H 0.000 1.346 3.986 2.416
VGH C3 C CR16 0.000 -0.755 3.958 2.011
VGH H3 H H 0.000 -0.938 4.910 2.495
VGH C17 C CR6 0.000 -1.573 2.042 0.825
VGH C13 C CR6 0.000 -1.805 3.261 1.438
VGH CL CL CL 0.000 -3.412 3.912 1.495
VGH C21 C CH1 0.000 -2.718 1.281 0.207
VGH H21 H H 0.000 -3.670 1.696 0.565
VGH C1 C CH3 0.000 -2.648 1.403 -1.316
VGH H13C H H 0.000 -1.730 1.003 -1.662
VGH H12C H H 0.000 -3.452 0.868 -1.752
VGH H11C H H 0.000 -2.714 2.424 -1.593
VGH O27 O O2 0.000 -2.629 -0.096 0.578
VGH C15 C CR6 0.000 -3.786 -0.812 0.580
VGH C19 C CR6 0.000 -3.801 -2.132 1.033
VGH N22 N NH2 0.000 -2.621 -2.718 1.486
VGH H222 H H 0.000 -2.614 -3.679 1.819
VGH H221 H H 0.000 -1.750 -2.194 1.491
VGH N23 N NRD6 0.000 -4.922 -2.833 1.037
VGH C5 C CR16 0.000 -6.064 -2.322 0.618
VGH H5 H H 0.000 -6.961 -2.928 0.641
VGH C14 C CR6 0.000 -6.129 -1.015 0.148
VGH C4 C CR16 0.000 -4.964 -0.240 0.128
VGH H4 H H 0.000 -4.983 0.781 -0.232
VGH C16 C CR5 0.000 -7.417 -0.450 -0.326
VGH C7 C CR15 0.000 -8.617 -1.097 -0.364
VGH H7 H H 0.000 -8.802 -2.118 -0.054
VGH N26 N NR5 0.000 -9.531 -0.237 -0.858
VGH N24 N NRD5 0.000 -8.884 0.974 -1.137
VGH C6 C CR15 0.000 -7.622 0.852 -0.824
VGH H6 H H 0.000 -6.864 1.618 -0.929
VGH C20 C CH1 0.000 -10.952 -0.520 -1.068
VGH H20 H H 0.000 -11.522 0.419 -1.039
VGH C9 C CH2 0.000 -11.456 -1.459 0.032
VGH H91C H H 0.000 -11.361 -0.968 1.003
VGH H92C H H 0.000 -10.862 -2.376 0.030
VGH C11 C CH2 0.000 -12.924 -1.799 -0.228
VGH H111 H H 0.000 -13.518 -0.882 -0.209
VGH H112 H H 0.000 -13.282 -2.479 0.548
VGH N25 N NH1 0.000 -13.054 -2.442 -1.541
VGH H25 H H 0.000 -13.396 -3.381 -1.686
VGH C10 C CH2 0.000 -12.621 -1.542 -2.618
VGH H101 H H 0.000 -13.218 -0.628 -2.590
VGH H102 H H 0.000 -12.760 -2.036 -3.582
VGH C8 C CH2 0.000 -11.143 -1.194 -2.429
VGH H82C H H 0.000 -10.825 -0.513 -3.222
VGH H81C H H 0.000 -10.545 -2.106 -2.473
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
VGH CL2 n/a C18 START
VGH C18 CL2 C17 .
VGH C12 C18 C2 .
VGH F C12 . .
VGH C2 C12 C3 .
VGH H2 C2 . .
VGH C3 C2 H3 .
VGH H3 C3 . .
VGH C17 C18 C21 .
VGH C13 C17 CL .
VGH CL C13 . .
VGH C21 C17 O27 .
VGH H21 C21 . .
VGH C1 C21 H11C .
VGH H13C C1 . .
VGH H12C C1 . .
VGH H11C C1 . .
VGH O27 C21 C15 .
VGH C15 O27 C19 .
VGH C19 C15 N23 .
VGH N22 C19 H221 .
VGH H222 N22 . .
VGH H221 N22 . .
VGH N23 C19 C5 .
VGH C5 N23 C14 .
VGH H5 C5 . .
VGH C14 C5 C16 .
VGH C4 C14 H4 .
VGH H4 C4 . .
VGH C16 C14 C7 .
VGH C7 C16 N26 .
VGH H7 C7 . .
VGH N26 C7 C20 .
VGH N24 N26 C6 .
VGH C6 N24 H6 .
VGH H6 C6 . .
VGH C20 N26 C9 .
VGH H20 C20 . .
VGH C9 C20 C11 .
VGH H91C C9 . .
VGH H92C C9 . .
VGH C11 C9 N25 .
VGH H111 C11 . .
VGH H112 C11 . .
VGH N25 C11 C10 .
VGH H25 N25 . .
VGH C10 N25 C8 .
VGH H101 C10 . .
VGH H102 C10 . .
VGH C8 C10 H81C .
VGH H82C C8 . .
VGH H81C C8 . END
VGH C13 C3 . ADD
VGH C15 C4 . ADD
VGH C16 C6 . ADD
VGH C20 C8 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
VGH CL C13 single 1.795 0.020
VGH C13 C3 single 1.390 0.020
VGH C13 C17 double 1.487 0.020
VGH C3 C2 double 1.390 0.020
VGH C2 C12 single 1.390 0.020
VGH F C12 single 1.345 0.020
VGH C12 C18 double 1.487 0.020
VGH C17 C18 single 1.487 0.020
VGH C21 C17 single 1.480 0.020
VGH C18 CL2 single 1.795 0.020
VGH C1 C21 single 1.524 0.020
VGH O27 C21 single 1.426 0.020
VGH C15 O27 single 1.370 0.020
VGH C15 C4 double 1.390 0.020
VGH C19 C15 single 1.487 0.020
VGH C4 C14 single 1.390 0.020
VGH N22 C19 single 1.355 0.020
VGH N23 C19 double 1.350 0.020
VGH C5 N23 single 1.337 0.020
VGH C14 C5 double 1.390 0.020
VGH C16 C14 single 1.490 0.020
VGH C16 C6 single 1.387 0.020
VGH C7 C16 double 1.387 0.020
VGH C6 N24 double 1.350 0.020
VGH N26 C7 single 1.337 0.020
VGH N24 N26 single 1.402 0.020
VGH C20 N26 single 1.485 0.020
VGH C20 C8 single 1.524 0.020
VGH C9 C20 single 1.524 0.020
VGH C8 C10 single 1.524 0.020
VGH C10 N25 single 1.450 0.020
VGH N25 C11 single 1.450 0.020
VGH C11 C9 single 1.524 0.020
VGH H3 C3 single 1.083 0.020
VGH H2 C2 single 1.083 0.020
VGH H21 C21 single 1.099 0.020
VGH H11C C1 single 1.059 0.020
VGH H12C C1 single 1.059 0.020
VGH H13C C1 single 1.059 0.020
VGH H4 C4 single 1.083 0.020
VGH H221 N22 single 1.010 0.020
VGH H222 N22 single 1.010 0.020
VGH H5 C5 single 1.083 0.020
VGH H6 C6 single 1.083 0.020
VGH H7 C7 single 1.083 0.020
VGH H20 C20 single 1.099 0.020
VGH H81C C8 single 1.092 0.020
VGH H82C C8 single 1.092 0.020
VGH H91C C9 single 1.092 0.020
VGH H92C C9 single 1.092 0.020
VGH H101 C10 single 1.092 0.020
VGH H102 C10 single 1.092 0.020
VGH H25 N25 single 1.010 0.020
VGH H111 C11 single 1.092 0.020
VGH H112 C11 single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
VGH CL2 C18 C12 120.000 3.000
VGH CL2 C18 C17 120.000 3.000
VGH C12 C18 C17 120.000 3.000
VGH C18 C12 F 120.000 3.000
VGH C18 C12 C2 120.000 3.000
VGH F C12 C2 120.000 3.000
VGH C12 C2 H2 120.000 3.000
VGH C12 C2 C3 120.000 3.000
VGH H2 C2 C3 120.000 3.000
VGH C2 C3 H3 120.000 3.000
VGH C2 C3 C13 120.000 3.000
VGH H3 C3 C13 120.000 3.000
VGH C18 C17 C13 120.000 3.000
VGH C18 C17 C21 120.000 3.000
VGH C13 C17 C21 120.000 3.000
VGH C17 C13 CL 120.000 3.000
VGH C17 C13 C3 120.000 3.000
VGH CL C13 C3 120.000 3.000
VGH C17 C21 H21 109.470 3.000
VGH C17 C21 C1 109.470 3.000
VGH C17 C21 O27 109.470 3.000
VGH H21 C21 C1 108.340 3.000
VGH H21 C21 O27 109.470 3.000
VGH C1 C21 O27 109.470 3.000
VGH C21 C1 H13C 109.470 3.000
VGH C21 C1 H12C 109.470 3.000
VGH C21 C1 H11C 109.470 3.000
VGH H13C C1 H12C 109.470 3.000
VGH H13C C1 H11C 109.470 3.000
VGH H12C C1 H11C 109.470 3.000
VGH C21 O27 C15 120.000 3.000
VGH O27 C15 C19 120.000 3.000
VGH O27 C15 C4 120.000 3.000
VGH C19 C15 C4 120.000 3.000
VGH C15 C19 N22 120.000 3.000
VGH C15 C19 N23 120.000 3.000
VGH N22 C19 N23 120.000 3.000
VGH C19 N22 H222 120.000 3.000
VGH C19 N22 H221 120.000 3.000
VGH H222 N22 H221 120.000 3.000
VGH C19 N23 C5 120.000 3.000
VGH N23 C5 H5 120.000 3.000
VGH N23 C5 C14 120.000 3.000
VGH H5 C5 C14 120.000 3.000
VGH C5 C14 C4 120.000 3.000
VGH C5 C14 C16 120.000 3.000
VGH C4 C14 C16 120.000 3.000
VGH C14 C4 H4 120.000 3.000
VGH C14 C4 C15 120.000 3.000
VGH H4 C4 C15 120.000 3.000
VGH C14 C16 C7 126.000 3.000
VGH C14 C16 C6 126.000 3.000
VGH C7 C16 C6 108.000 3.000
VGH C16 C7 H7 126.000 3.000
VGH C16 C7 N26 108.000 3.000
VGH H7 C7 N26 126.000 3.000
VGH C7 N26 N24 108.000 3.000
VGH C7 N26 C20 126.000 3.000
VGH N24 N26 C20 108.000 3.000
VGH N26 N24 C6 108.000 3.000
VGH N24 C6 H6 126.000 3.000
VGH N24 C6 C16 108.000 3.000
VGH H6 C6 C16 126.000 3.000
VGH N26 C20 H20 109.470 3.000
VGH N26 C20 C9 109.470 3.000
VGH N26 C20 C8 109.470 3.000
VGH H20 C20 C9 108.340 3.000
VGH H20 C20 C8 108.340 3.000
VGH C9 C20 C8 109.470 3.000
VGH C20 C9 H91C 109.470 3.000
VGH C20 C9 H92C 109.470 3.000
VGH C20 C9 C11 111.000 3.000
VGH H91C C9 H92C 107.900 3.000
VGH H91C C9 C11 109.470 3.000
VGH H92C C9 C11 109.470 3.000
VGH C9 C11 H111 109.470 3.000
VGH C9 C11 H112 109.470 3.000
VGH C9 C11 N25 112.000 3.000
VGH H111 C11 H112 107.900 3.000
VGH H111 C11 N25 109.470 3.000
VGH H112 C11 N25 109.470 3.000
VGH C11 N25 H25 118.500 3.000
VGH C11 N25 C10 120.000 3.000
VGH H25 N25 C10 118.500 3.000
VGH N25 C10 H101 109.470 3.000
VGH N25 C10 H102 109.470 3.000
VGH N25 C10 C8 112.000 3.000
VGH H101 C10 H102 107.900 3.000
VGH H101 C10 C8 109.470 3.000
VGH H102 C10 C8 109.470 3.000
VGH C10 C8 H82C 109.470 3.000
VGH C10 C8 H81C 109.470 3.000
VGH C10 C8 C20 111.000 3.000
VGH H82C C8 H81C 107.900 3.000
VGH H82C C8 C20 109.470 3.000
VGH H81C C8 C20 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
VGH CONST_1 CL2 C18 C12 C2 180.000 0.000 0
VGH CONST_2 C18 C12 C2 C3 0.000 0.000 0
VGH CONST_3 C12 C2 C3 C13 0.000 0.000 0
VGH CONST_4 CL2 C18 C17 C21 0.000 0.000 0
VGH CONST_5 C18 C17 C13 CL 180.000 0.000 0
VGH CONST_6 C17 C13 C3 C2 0.000 0.000 0
VGH var_1 C18 C17 C21 O27 45.227 20.000 1
VGH var_2 C17 C21 C1 H11C -60.012 20.000 3
VGH var_3 C17 C21 O27 C15 154.743 20.000 1
VGH var_4 C21 O27 C15 C19 -174.806 20.000 1
VGH CONST_7 O27 C15 C4 C14 180.000 0.000 0
VGH CONST_8 O27 C15 C19 N23 180.000 0.000 0
VGH CONST_9 C15 C19 N22 H221 0.082 0.000 0
VGH CONST_10 C15 C19 N23 C5 0.000 0.000 0
VGH CONST_11 C19 N23 C5 C14 0.000 0.000 0
VGH CONST_12 N23 C5 C14 C16 180.000 0.000 0
VGH CONST_13 C5 C14 C4 C15 0.000 0.000 0
VGH var_5 C5 C14 C16 C7 -0.318 20.000 1
VGH CONST_14 C14 C16 C6 N24 180.000 0.000 0
VGH CONST_15 C14 C16 C7 N26 180.000 0.000 0
VGH CONST_16 C16 C7 N26 C20 180.000 0.000 0
VGH CONST_17 C7 N26 N24 C6 0.000 0.000 0
VGH CONST_18 N26 N24 C6 C16 0.000 0.000 0
VGH var_6 C7 N26 C20 C9 34.686 20.000 1
VGH var_7 N26 C20 C8 C10 180.000 20.000 3
VGH var_8 N26 C20 C9 C11 180.000 20.000 3
VGH var_9 C20 C9 C11 N25 60.000 20.000 3
VGH var_10 C9 C11 N25 C10 -60.000 20.000 3
VGH var_11 C11 N25 C10 C8 60.000 20.000 3
VGH var_12 N25 C10 C8 C20 -60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
VGH chir_01 C21 C17 C1 O27 negativ
VGH chir_02 C20 N26 C8 C9 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
VGH plan-1 C13 0.020
VGH plan-1 CL 0.020
VGH plan-1 C3 0.020
VGH plan-1 C17 0.020
VGH plan-1 C2 0.020
VGH plan-1 C12 0.020
VGH plan-1 C18 0.020
VGH plan-1 H3 0.020
VGH plan-1 H2 0.020
VGH plan-1 F 0.020
VGH plan-1 C21 0.020
VGH plan-1 CL2 0.020
VGH plan-2 C15 0.020
VGH plan-2 O27 0.020
VGH plan-2 C4 0.020
VGH plan-2 C19 0.020
VGH plan-2 N23 0.020
VGH plan-2 C5 0.020
VGH plan-2 C14 0.020
VGH plan-2 H4 0.020
VGH plan-2 N22 0.020
VGH plan-2 H5 0.020
VGH plan-2 C16 0.020
VGH plan-2 H222 0.020
VGH plan-2 H221 0.020
VGH plan-3 N22 0.020
VGH plan-3 C19 0.020
VGH plan-3 H221 0.020
VGH plan-3 H222 0.020
VGH plan-4 C16 0.020
VGH plan-4 C14 0.020
VGH plan-4 C6 0.020
VGH plan-4 C7 0.020
VGH plan-4 N26 0.020
VGH plan-4 N24 0.020
VGH plan-4 H6 0.020
VGH plan-4 H7 0.020
VGH plan-4 C20 0.020
VGH plan-5 N25 0.020
VGH plan-5 C10 0.020
VGH plan-5 C11 0.020
VGH plan-5 H25 0.020
# ------------------------------------------------------
|
