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
412
413
414
415
416
417
418
419
420
421
|
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
VG2 VG2 '4-(2-aminoethoxy)-N-(3-chloro-5-pipe' non-polymer 56 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG2
#
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
VG2 O15 O O 0.000 0.000 0.000 0.000
VG2 C14 C C 0.000 0.534 -1.003 0.409
VG2 C16 C CR6 0.000 0.634 -2.212 -0.459
VG2 C30 C CR16 0.000 0.878 -2.065 -1.818
VG2 H30 H H 0.000 1.012 -1.074 -2.234
VG2 C28 C CR6 0.000 0.953 -3.173 -2.648
VG2 C29 C CH3 0.000 1.235 -3.006 -4.118
VG2 H293 H H 0.000 1.994 -2.279 -4.252
VG2 H292 H H 0.000 1.557 -3.930 -4.523
VG2 H291 H H 0.000 0.354 -2.692 -4.614
VG2 C20 C CR6 0.000 0.758 -4.448 -2.090
VG2 O21 O O2 0.000 0.830 -5.583 -2.851
VG2 C22 C CH2 0.000 2.149 -6.160 -3.046
VG2 H221 H H 0.000 2.674 -6.223 -2.091
VG2 H222 H H 0.000 2.727 -5.544 -3.738
VG2 C23 C CH2 0.000 1.982 -7.551 -3.625
VG2 H231 H H 0.000 1.257 -8.100 -3.021
VG2 H232 H H 0.000 2.944 -8.065 -3.593
VG2 N24 N NH2 0.000 1.504 -7.479 -5.031
VG2 H242 H H 0.000 2.132 -7.685 -5.802
VG2 H241 H H 0.000 0.542 -7.222 -5.238
VG2 C18 C CR6 0.000 0.514 -4.606 -0.732
VG2 C19 C CH3 0.000 0.307 -5.979 -0.147
VG2 H193 H H 0.000 1.200 -6.541 -0.239
VG2 H192 H H 0.000 0.049 -5.892 0.876
VG2 H191 H H 0.000 -0.474 -6.470 -0.667
VG2 C17 C CR16 0.000 0.465 -3.482 0.075
VG2 H17 H H 0.000 0.293 -3.595 1.138
VG2 N13 N NH1 0.000 1.023 -1.108 1.650
VG2 H13 H H 0.000 1.457 -1.981 1.914
VG2 C12 C CR6 0.000 0.971 -0.078 2.613
VG2 C11 C CR16 0.000 1.991 0.084 3.533
VG2 H11 H H 0.000 2.847 -0.579 3.521
VG2 C9 C CR6 0.000 1.907 1.102 4.470
VG2 CL CL CL 0.000 3.178 1.294 5.620
VG2 C8 C CR16 0.000 0.828 1.970 4.486
VG2 H8 H H 0.000 0.784 2.766 5.219
VG2 C31 C CR16 0.000 -0.108 0.795 2.628
VG2 H31 H H 0.000 -0.897 0.674 1.897
VG2 C7 C CR6 0.000 -0.196 1.819 3.562
VG2 N1 N NT 0.000 -1.287 2.695 3.554
VG2 C6 C CH2 0.000 -1.297 3.711 4.614
VG2 H6C1 H H 0.000 -0.506 4.437 4.412
VG2 H6C2 H H 0.000 -1.105 3.222 5.571
VG2 C5 C CH2 0.000 -2.639 4.424 4.666
VG2 H5C1 H H 0.000 -2.591 5.204 5.430
VG2 H5C2 H H 0.000 -3.410 3.699 4.936
VG2 C4 C CH2 0.000 -2.976 5.048 3.323
VG2 H4C1 H H 0.000 -2.285 5.873 3.135
VG2 H4C2 H H 0.000 -3.998 5.431 3.360
VG2 C3 C CH2 0.000 -2.858 4.022 2.209
VG2 H3C1 H H 0.000 -2.979 4.530 1.250
VG2 H3C2 H H 0.000 -3.650 3.281 2.330
VG2 C2 C CH2 0.000 -1.506 3.331 2.251
VG2 H2C2 H H 0.000 -0.725 4.074 2.071
VG2 H2C1 H H 0.000 -1.473 2.574 1.464
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
VG2 O15 n/a C14 START
VG2 C14 O15 N13 .
VG2 C16 C14 C30 .
VG2 C30 C16 C28 .
VG2 H30 C30 . .
VG2 C28 C30 C20 .
VG2 C29 C28 H291 .
VG2 H293 C29 . .
VG2 H292 C29 . .
VG2 H291 C29 . .
VG2 C20 C28 C18 .
VG2 O21 C20 C22 .
VG2 C22 O21 C23 .
VG2 H221 C22 . .
VG2 H222 C22 . .
VG2 C23 C22 N24 .
VG2 H231 C23 . .
VG2 H232 C23 . .
VG2 N24 C23 H241 .
VG2 H242 N24 . .
VG2 H241 N24 . .
VG2 C18 C20 C17 .
VG2 C19 C18 H191 .
VG2 H193 C19 . .
VG2 H192 C19 . .
VG2 H191 C19 . .
VG2 C17 C18 H17 .
VG2 H17 C17 . .
VG2 N13 C14 C12 .
VG2 H13 N13 . .
VG2 C12 N13 C31 .
VG2 C11 C12 C9 .
VG2 H11 C11 . .
VG2 C9 C11 C8 .
VG2 CL C9 . .
VG2 C8 C9 H8 .
VG2 H8 C8 . .
VG2 C31 C12 C7 .
VG2 H31 C31 . .
VG2 C7 C31 N1 .
VG2 N1 C7 C6 .
VG2 C6 N1 C5 .
VG2 H6C1 C6 . .
VG2 H6C2 C6 . .
VG2 C5 C6 C4 .
VG2 H5C1 C5 . .
VG2 H5C2 C5 . .
VG2 C4 C5 C3 .
VG2 H4C1 C4 . .
VG2 H4C2 C4 . .
VG2 C3 C4 C2 .
VG2 H3C1 C3 . .
VG2 H3C2 C3 . .
VG2 C2 C3 H2C1 .
VG2 H2C2 C2 . .
VG2 H2C1 C2 . END
VG2 N1 C2 . ADD
VG2 C7 C8 . ADD
VG2 C16 C17 . 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
VG2 N1 C2 single 1.469 0.020
VG2 C6 N1 single 1.469 0.020
VG2 N1 C7 single 1.405 0.020
VG2 C2 C3 single 1.524 0.020
VG2 C3 C4 single 1.524 0.020
VG2 C4 C5 single 1.524 0.020
VG2 C5 C6 single 1.524 0.020
VG2 C7 C8 single 1.390 0.020
VG2 C7 C31 double 1.390 0.020
VG2 C8 C9 double 1.390 0.020
VG2 CL C9 single 1.795 0.020
VG2 C9 C11 single 1.390 0.020
VG2 C11 C12 double 1.390 0.020
VG2 C12 N13 single 1.350 0.020
VG2 C31 C12 single 1.390 0.020
VG2 N13 C14 single 1.330 0.020
VG2 C14 O15 double 1.220 0.020
VG2 C16 C14 single 1.500 0.020
VG2 C16 C17 single 1.390 0.020
VG2 C30 C16 double 1.390 0.020
VG2 C17 C18 double 1.390 0.020
VG2 C19 C18 single 1.506 0.020
VG2 C18 C20 single 1.487 0.020
VG2 O21 C20 single 1.370 0.020
VG2 C20 C28 double 1.487 0.020
VG2 C22 O21 single 1.426 0.020
VG2 C23 C22 single 1.524 0.020
VG2 N24 C23 single 1.450 0.020
VG2 C29 C28 single 1.506 0.020
VG2 C28 C30 single 1.390 0.020
VG2 H2C1 C2 single 1.092 0.020
VG2 H2C2 C2 single 1.092 0.020
VG2 H6C1 C6 single 1.092 0.020
VG2 H6C2 C6 single 1.092 0.020
VG2 H3C1 C3 single 1.092 0.020
VG2 H3C2 C3 single 1.092 0.020
VG2 H4C1 C4 single 1.092 0.020
VG2 H4C2 C4 single 1.092 0.020
VG2 H5C1 C5 single 1.092 0.020
VG2 H5C2 C5 single 1.092 0.020
VG2 H8 C8 single 1.083 0.020
VG2 H31 C31 single 1.083 0.020
VG2 H11 C11 single 1.083 0.020
VG2 H13 N13 single 1.010 0.020
VG2 H17 C17 single 1.083 0.020
VG2 H30 C30 single 1.083 0.020
VG2 H191 C19 single 1.059 0.020
VG2 H192 C19 single 1.059 0.020
VG2 H193 C19 single 1.059 0.020
VG2 H221 C22 single 1.092 0.020
VG2 H222 C22 single 1.092 0.020
VG2 H231 C23 single 1.092 0.020
VG2 H232 C23 single 1.092 0.020
VG2 H241 N24 single 1.010 0.020
VG2 H242 N24 single 1.010 0.020
VG2 H291 C29 single 1.059 0.020
VG2 H292 C29 single 1.059 0.020
VG2 H293 C29 single 1.059 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
VG2 O15 C14 C16 120.500 3.000
VG2 O15 C14 N13 123.000 3.000
VG2 C16 C14 N13 120.000 3.000
VG2 C14 C16 C30 120.000 3.000
VG2 C14 C16 C17 120.000 3.000
VG2 C30 C16 C17 120.000 3.000
VG2 C16 C30 H30 120.000 3.000
VG2 C16 C30 C28 120.000 3.000
VG2 H30 C30 C28 120.000 3.000
VG2 C30 C28 C29 120.000 3.000
VG2 C30 C28 C20 120.000 3.000
VG2 C29 C28 C20 120.000 3.000
VG2 C28 C29 H293 109.470 3.000
VG2 C28 C29 H292 109.470 3.000
VG2 C28 C29 H291 109.470 3.000
VG2 H293 C29 H292 109.470 3.000
VG2 H293 C29 H291 109.470 3.000
VG2 H292 C29 H291 109.470 3.000
VG2 C28 C20 O21 120.000 3.000
VG2 C28 C20 C18 120.000 3.000
VG2 O21 C20 C18 120.000 3.000
VG2 C20 O21 C22 120.000 3.000
VG2 O21 C22 H221 109.470 3.000
VG2 O21 C22 H222 109.470 3.000
VG2 O21 C22 C23 109.470 3.000
VG2 H221 C22 H222 107.900 3.000
VG2 H221 C22 C23 109.470 3.000
VG2 H222 C22 C23 109.470 3.000
VG2 C22 C23 H231 109.470 3.000
VG2 C22 C23 H232 109.470 3.000
VG2 C22 C23 N24 109.470 3.000
VG2 H231 C23 H232 107.900 3.000
VG2 H231 C23 N24 109.470 3.000
VG2 H232 C23 N24 109.470 3.000
VG2 C23 N24 H242 120.000 3.000
VG2 C23 N24 H241 120.000 3.000
VG2 H242 N24 H241 120.000 3.000
VG2 C20 C18 C19 120.000 3.000
VG2 C20 C18 C17 120.000 3.000
VG2 C19 C18 C17 120.000 3.000
VG2 C18 C19 H193 109.470 3.000
VG2 C18 C19 H192 109.470 3.000
VG2 C18 C19 H191 109.470 3.000
VG2 H193 C19 H192 109.470 3.000
VG2 H193 C19 H191 109.470 3.000
VG2 H192 C19 H191 109.470 3.000
VG2 C18 C17 H17 120.000 3.000
VG2 C18 C17 C16 120.000 3.000
VG2 H17 C17 C16 120.000 3.000
VG2 C14 N13 H13 120.000 3.000
VG2 C14 N13 C12 120.000 3.000
VG2 H13 N13 C12 120.000 3.000
VG2 N13 C12 C11 120.000 3.000
VG2 N13 C12 C31 120.000 3.000
VG2 C11 C12 C31 120.000 3.000
VG2 C12 C11 H11 120.000 3.000
VG2 C12 C11 C9 120.000 3.000
VG2 H11 C11 C9 120.000 3.000
VG2 C11 C9 CL 120.000 3.000
VG2 C11 C9 C8 120.000 3.000
VG2 CL C9 C8 120.000 3.000
VG2 C9 C8 H8 120.000 3.000
VG2 C9 C8 C7 120.000 3.000
VG2 H8 C8 C7 120.000 3.000
VG2 C12 C31 H31 120.000 3.000
VG2 C12 C31 C7 120.000 3.000
VG2 H31 C31 C7 120.000 3.000
VG2 C31 C7 N1 120.000 3.000
VG2 C31 C7 C8 120.000 3.000
VG2 N1 C7 C8 120.000 3.000
VG2 C7 N1 C6 109.500 3.000
VG2 C7 N1 C2 109.500 3.000
VG2 C6 N1 C2 109.470 3.000
VG2 N1 C6 H6C1 109.470 3.000
VG2 N1 C6 H6C2 109.470 3.000
VG2 N1 C6 C5 109.470 3.000
VG2 H6C1 C6 H6C2 107.900 3.000
VG2 H6C1 C6 C5 109.470 3.000
VG2 H6C2 C6 C5 109.470 3.000
VG2 C6 C5 H5C1 109.470 3.000
VG2 C6 C5 H5C2 109.470 3.000
VG2 C6 C5 C4 111.000 3.000
VG2 H5C1 C5 H5C2 107.900 3.000
VG2 H5C1 C5 C4 109.470 3.000
VG2 H5C2 C5 C4 109.470 3.000
VG2 C5 C4 H4C1 109.470 3.000
VG2 C5 C4 H4C2 109.470 3.000
VG2 C5 C4 C3 111.000 3.000
VG2 H4C1 C4 H4C2 107.900 3.000
VG2 H4C1 C4 C3 109.470 3.000
VG2 H4C2 C4 C3 109.470 3.000
VG2 C4 C3 H3C1 109.470 3.000
VG2 C4 C3 H3C2 109.470 3.000
VG2 C4 C3 C2 111.000 3.000
VG2 H3C1 C3 H3C2 107.900 3.000
VG2 H3C1 C3 C2 109.470 3.000
VG2 H3C2 C3 C2 109.470 3.000
VG2 C3 C2 H2C2 109.470 3.000
VG2 C3 C2 H2C1 109.470 3.000
VG2 C3 C2 N1 109.470 3.000
VG2 H2C2 C2 H2C1 107.900 3.000
VG2 H2C2 C2 N1 109.470 3.000
VG2 H2C1 C2 N1 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
VG2 var_1 O15 C14 C16 C30 37.816 20.000 1
VG2 CONST_1 C14 C16 C17 C18 180.000 0.000 0
VG2 CONST_2 C14 C16 C30 C28 180.000 0.000 0
VG2 CONST_3 C16 C30 C28 C20 0.000 0.000 0
VG2 var_2 C30 C28 C29 H291 -77.875 20.000 1
VG2 CONST_4 C30 C28 C20 C18 0.000 0.000 0
VG2 var_3 C28 C20 O21 C22 85.764 20.000 1
VG2 var_4 C20 O21 C22 C23 167.083 20.000 1
VG2 var_5 O21 C22 C23 N24 70.594 20.000 3
VG2 var_6 C22 C23 N24 H241 -73.510 20.000 1
VG2 CONST_5 C28 C20 C18 C17 0.000 0.000 0
VG2 var_7 C20 C18 C19 H191 -54.931 20.000 1
VG2 CONST_6 C20 C18 C17 C16 0.000 0.000 0
VG2 CONST_7 O15 C14 N13 C12 0.000 0.000 0
VG2 var_8 C14 N13 C12 C31 33.154 20.000 1
VG2 CONST_8 N13 C12 C11 C9 180.000 0.000 0
VG2 CONST_9 C12 C11 C9 C8 0.000 0.000 0
VG2 CONST_10 C11 C9 C8 C7 0.000 0.000 0
VG2 CONST_11 N13 C12 C31 C7 180.000 0.000 0
VG2 CONST_12 C12 C31 C7 N1 180.000 0.000 0
VG2 CONST_13 C31 C7 C8 C9 0.000 0.000 0
VG2 var_9 C31 C7 N1 C6 178.072 20.000 1
VG2 var_10 C7 N1 C2 C3 180.000 20.000 1
VG2 var_11 C7 N1 C6 C5 180.000 20.000 1
VG2 var_12 N1 C6 C5 C4 -60.000 20.000 3
VG2 var_13 C6 C5 C4 C3 60.000 20.000 3
VG2 var_14 C5 C4 C3 C2 -60.000 20.000 3
VG2 var_15 C4 C3 C2 N1 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
VG2 chir_01 N1 C2 C6 C7 positiv
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
VG2 plan-1 C7 0.020
VG2 plan-1 N1 0.020
VG2 plan-1 C8 0.020
VG2 plan-1 C31 0.020
VG2 plan-1 C9 0.020
VG2 plan-1 C11 0.020
VG2 plan-1 C12 0.020
VG2 plan-1 H8 0.020
VG2 plan-1 CL 0.020
VG2 plan-1 H11 0.020
VG2 plan-1 N13 0.020
VG2 plan-1 H31 0.020
VG2 plan-1 H13 0.020
VG2 plan-2 N13 0.020
VG2 plan-2 C12 0.020
VG2 plan-2 C14 0.020
VG2 plan-2 H13 0.020
VG2 plan-3 C14 0.020
VG2 plan-3 N13 0.020
VG2 plan-3 O15 0.020
VG2 plan-3 C16 0.020
VG2 plan-3 H13 0.020
VG2 plan-4 C16 0.020
VG2 plan-4 C14 0.020
VG2 plan-4 C17 0.020
VG2 plan-4 C30 0.020
VG2 plan-4 C18 0.020
VG2 plan-4 C20 0.020
VG2 plan-4 C28 0.020
VG2 plan-4 H17 0.020
VG2 plan-4 C19 0.020
VG2 plan-4 O21 0.020
VG2 plan-4 C29 0.020
VG2 plan-4 H30 0.020
VG2 plan-5 N24 0.020
VG2 plan-5 C23 0.020
VG2 plan-5 H241 0.020
VG2 plan-5 H242 0.020
# ------------------------------------------------------
|
