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
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
|
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
VIA VIA '5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-' non-polymer 63 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VIA
#
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
VIA O12 O OS 0.000 0.000 0.000 0.000
VIA S10 S ST 0.000 -0.121 0.478 1.332
VIA O11 O OS 0.000 0.797 0.222 2.385
VIA N14 N N 0.000 -0.219 2.126 1.212
VIA C15 C CH2 0.000 -0.655 2.772 -0.037
VIA H151 H H 0.000 -1.648 3.206 0.098
VIA H152 H H 0.000 -0.687 2.037 -0.844
VIA C16 C CH2 0.000 0.342 3.876 -0.389
VIA H161 H H 0.000 -0.010 4.412 -1.273
VIA H162 H H 0.000 1.316 3.430 -0.599
VIA N17 N NT 0.000 0.461 4.810 0.736
VIA C20 C CH3 0.000 1.412 5.849 0.321
VIA H203 H H 0.000 1.604 6.498 1.136
VIA H202 H H 0.000 2.318 5.396 0.011
VIA H201 H H 0.000 1.002 6.403 -0.482
VIA C18 C CH2 0.000 1.088 4.083 1.845
VIA H181 H H 0.000 1.307 4.779 2.657
VIA H182 H H 0.000 2.017 3.625 1.499
VIA C19 C CH2 0.000 0.135 2.993 2.347
VIA H192 H H 0.000 -0.770 3.447 2.756
VIA H191 H H 0.000 0.624 2.398 3.122
VIA C7 C CR6 0.000 -1.683 -0.100 1.908
VIA C8 C CR16 0.000 -2.669 -0.431 1.003
VIA H8 H H 0.000 -2.484 -0.334 -0.060
VIA C6 C CR16 0.000 -1.915 -0.222 3.268
VIA H6 H H 0.000 -1.136 0.040 3.973
VIA C5 C CR16 0.000 -3.135 -0.676 3.731
VIA H5 H H 0.000 -3.307 -0.773 4.796
VIA C4 C CR6 0.000 -4.138 -1.006 2.833
VIA O3 O O2 0.000 -5.337 -1.451 3.287
VIA C2 C CH2 0.000 -5.258 -1.471 4.714
VIA H21 H H 0.000 -5.054 -0.463 5.081
VIA H22A H H 0.000 -4.453 -2.140 5.024
VIA C1 C CH3 0.000 -6.585 -1.967 5.292
VIA H13 H H 0.000 -7.369 -1.318 4.993
VIA H12 H H 0.000 -6.786 -2.946 4.938
VIA H11 H H 0.000 -6.530 -1.982 6.351
VIA C9 C CR6 0.000 -3.906 -0.890 1.457
VIA C21 C CR6 0.000 -4.965 -1.245 0.494
VIA N22 N NR16 0.000 -4.625 -1.908 -0.654
VIA H22 H H 0.000 -3.630 -2.152 -0.834
VIA C23 C CR6 0.000 -5.574 -2.247 -1.554
VIA O27 O O 0.000 -5.280 -2.837 -2.579
VIA N26 N NRD6 0.000 -6.206 -0.918 0.762
VIA C25 C CR56 0.000 -7.206 -1.218 -0.090
VIA C24 C CR56 0.000 -6.916 -1.899 -1.278
VIA N28 N NR5 0.000 -8.101 -2.074 -1.937
VIA C31 C CH3 0.000 -8.278 -2.736 -3.232
VIA H313 H H 0.000 -7.535 -3.480 -3.347
VIA H312 H H 0.000 -9.237 -3.181 -3.267
VIA H311 H H 0.000 -8.189 -2.020 -4.005
VIA N29 N NRD5 0.000 -9.116 -1.507 -1.157
VIA C30 C CR5 0.000 -8.598 -1.004 -0.069
VIA C32 C CH2 0.000 -9.362 -0.305 1.025
VIA H321 H H 0.000 -10.238 0.189 0.599
VIA H322 H H 0.000 -8.720 0.440 1.498
VIA C33 C CH2 0.000 -9.810 -1.330 2.069
VIA H331 H H 0.000 -8.934 -1.824 2.493
VIA H332 H H 0.000 -10.452 -2.076 1.594
VIA C34 C CH3 0.000 -10.587 -0.621 3.180
VIA H343 H H 0.000 -9.966 0.104 3.643
VIA H342 H H 0.000 -11.439 -0.141 2.770
VIA H341 H H 0.000 -10.899 -1.329 3.906
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
VIA O12 n/a S10 START
VIA S10 O12 C7 .
VIA O11 S10 . .
VIA N14 S10 C15 .
VIA C15 N14 C16 .
VIA H151 C15 . .
VIA H152 C15 . .
VIA C16 C15 N17 .
VIA H161 C16 . .
VIA H162 C16 . .
VIA N17 C16 C18 .
VIA C20 N17 H201 .
VIA H203 C20 . .
VIA H202 C20 . .
VIA H201 C20 . .
VIA C18 N17 C19 .
VIA H181 C18 . .
VIA H182 C18 . .
VIA C19 C18 H191 .
VIA H192 C19 . .
VIA H191 C19 . .
VIA C7 S10 C6 .
VIA C8 C7 H8 .
VIA H8 C8 . .
VIA C6 C7 C5 .
VIA H6 C6 . .
VIA C5 C6 C4 .
VIA H5 C5 . .
VIA C4 C5 C9 .
VIA O3 C4 C2 .
VIA C2 O3 C1 .
VIA H21 C2 . .
VIA H22A C2 . .
VIA C1 C2 H11 .
VIA H13 C1 . .
VIA H12 C1 . .
VIA H11 C1 . .
VIA C9 C4 C21 .
VIA C21 C9 N26 .
VIA N22 C21 C23 .
VIA H22 N22 . .
VIA C23 N22 O27 .
VIA O27 C23 . .
VIA N26 C21 C25 .
VIA C25 N26 C30 .
VIA C24 C25 N28 .
VIA N28 C24 N29 .
VIA C31 N28 H311 .
VIA H313 C31 . .
VIA H312 C31 . .
VIA H311 C31 . .
VIA N29 N28 . .
VIA C30 C25 C32 .
VIA C32 C30 C33 .
VIA H321 C32 . .
VIA H322 C32 . .
VIA C33 C32 C34 .
VIA H331 C33 . .
VIA H332 C33 . .
VIA C34 C33 H341 .
VIA H343 C34 . .
VIA H342 C34 . .
VIA H341 C34 . END
VIA C30 N29 . ADD
VIA C24 C23 . ADD
VIA C9 C8 . ADD
VIA N14 C19 . 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
VIA C34 C33 single 1.513 0.020
VIA H341 C34 single 1.059 0.020
VIA H342 C34 single 1.059 0.020
VIA H343 C34 single 1.059 0.020
VIA C33 C32 single 1.524 0.020
VIA H331 C33 single 1.092 0.020
VIA H332 C33 single 1.092 0.020
VIA C32 C30 single 1.510 0.020
VIA H321 C32 single 1.092 0.020
VIA H322 C32 single 1.092 0.020
VIA C30 N29 double 1.350 0.020
VIA C30 C25 single 1.490 0.020
VIA N29 N28 single 1.402 0.020
VIA C31 N28 single 1.485 0.020
VIA N28 C24 single 1.337 0.020
VIA H311 C31 single 1.059 0.020
VIA H312 C31 single 1.059 0.020
VIA H313 C31 single 1.059 0.020
VIA C24 C23 single 1.490 0.020
VIA C24 C25 double 1.490 0.020
VIA O27 C23 double 1.250 0.020
VIA C23 N22 single 1.337 0.020
VIA N22 C21 single 1.337 0.020
VIA H22 N22 single 1.040 0.020
VIA N26 C21 double 1.350 0.020
VIA C21 C9 single 1.487 0.020
VIA C25 N26 single 1.355 0.020
VIA C9 C8 double 1.390 0.020
VIA C9 C4 single 1.487 0.020
VIA C8 C7 single 1.390 0.020
VIA H8 C8 single 1.083 0.020
VIA C6 C7 double 1.390 0.020
VIA C7 S10 single 1.595 0.020
VIA C5 C6 single 1.390 0.020
VIA H6 C6 single 1.083 0.020
VIA C4 C5 double 1.390 0.020
VIA H5 C5 single 1.083 0.020
VIA O3 C4 single 1.370 0.020
VIA C2 O3 single 1.426 0.020
VIA C1 C2 single 1.513 0.020
VIA H21 C2 single 1.092 0.020
VIA H22A C2 single 1.092 0.020
VIA H11 C1 single 1.059 0.020
VIA H12 C1 single 1.059 0.020
VIA H13 C1 single 1.059 0.020
VIA O11 S10 double 1.436 0.020
VIA S10 O12 double 1.436 0.020
VIA N14 S10 single 1.520 0.020
VIA N14 C19 single 1.455 0.020
VIA C15 N14 single 1.455 0.020
VIA C19 C18 single 1.524 0.020
VIA H191 C19 single 1.092 0.020
VIA H192 C19 single 1.092 0.020
VIA C18 N17 single 1.469 0.020
VIA H181 C18 single 1.092 0.020
VIA H182 C18 single 1.092 0.020
VIA C20 N17 single 1.469 0.020
VIA N17 C16 single 1.469 0.020
VIA H201 C20 single 1.059 0.020
VIA H202 C20 single 1.059 0.020
VIA H203 C20 single 1.059 0.020
VIA C16 C15 single 1.524 0.020
VIA H161 C16 single 1.092 0.020
VIA H162 C16 single 1.092 0.020
VIA H151 C15 single 1.092 0.020
VIA H152 C15 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
VIA O12 S10 O11 109.500 3.000
VIA O12 S10 N14 109.500 3.000
VIA O12 S10 C7 109.500 3.000
VIA O11 S10 N14 109.500 3.000
VIA O11 S10 C7 109.500 3.000
VIA N14 S10 C7 109.500 3.000
VIA S10 N14 C15 120.000 3.000
VIA S10 N14 C19 120.000 3.000
VIA C15 N14 C19 120.000 3.000
VIA N14 C15 H151 109.470 3.000
VIA N14 C15 H152 109.470 3.000
VIA N14 C15 C16 105.000 3.000
VIA H151 C15 H152 107.900 3.000
VIA H151 C15 C16 109.470 3.000
VIA H152 C15 C16 109.470 3.000
VIA C15 C16 H161 109.470 3.000
VIA C15 C16 H162 109.470 3.000
VIA C15 C16 N17 109.470 3.000
VIA H161 C16 H162 107.900 3.000
VIA H161 C16 N17 109.470 3.000
VIA H162 C16 N17 109.470 3.000
VIA C16 N17 C20 109.470 3.000
VIA C16 N17 C18 109.470 3.000
VIA C20 N17 C18 109.470 3.000
VIA N17 C20 H203 109.470 3.000
VIA N17 C20 H202 109.470 3.000
VIA N17 C20 H201 109.470 3.000
VIA H203 C20 H202 109.470 3.000
VIA H203 C20 H201 109.470 3.000
VIA H202 C20 H201 109.470 3.000
VIA N17 C18 H181 109.470 3.000
VIA N17 C18 H182 109.470 3.000
VIA N17 C18 C19 109.470 3.000
VIA H181 C18 H182 107.900 3.000
VIA H181 C18 C19 109.470 3.000
VIA H182 C18 C19 109.470 3.000
VIA C18 C19 H192 109.470 3.000
VIA C18 C19 H191 109.470 3.000
VIA C18 C19 N14 105.000 3.000
VIA H192 C19 H191 107.900 3.000
VIA H192 C19 N14 109.470 3.000
VIA H191 C19 N14 109.470 3.000
VIA S10 C7 C8 120.000 3.000
VIA S10 C7 C6 120.000 3.000
VIA C8 C7 C6 120.000 3.000
VIA C7 C8 H8 120.000 3.000
VIA C7 C8 C9 120.000 3.000
VIA H8 C8 C9 120.000 3.000
VIA C7 C6 H6 120.000 3.000
VIA C7 C6 C5 120.000 3.000
VIA H6 C6 C5 120.000 3.000
VIA C6 C5 H5 120.000 3.000
VIA C6 C5 C4 120.000 3.000
VIA H5 C5 C4 120.000 3.000
VIA C5 C4 O3 120.000 3.000
VIA C5 C4 C9 120.000 3.000
VIA O3 C4 C9 120.000 3.000
VIA C4 O3 C2 120.000 3.000
VIA O3 C2 H21 109.470 3.000
VIA O3 C2 H22A 109.470 3.000
VIA O3 C2 C1 109.470 3.000
VIA H21 C2 H22A 107.900 3.000
VIA H21 C2 C1 109.470 3.000
VIA H22A C2 C1 109.470 3.000
VIA C2 C1 H13 109.470 3.000
VIA C2 C1 H12 109.470 3.000
VIA C2 C1 H11 109.470 3.000
VIA H13 C1 H12 109.470 3.000
VIA H13 C1 H11 109.470 3.000
VIA H12 C1 H11 109.470 3.000
VIA C4 C9 C21 120.000 3.000
VIA C4 C9 C8 120.000 3.000
VIA C21 C9 C8 120.000 3.000
VIA C9 C21 N22 120.000 3.000
VIA C9 C21 N26 120.000 3.000
VIA N22 C21 N26 120.000 3.000
VIA C21 N22 H22 120.000 3.000
VIA C21 N22 C23 120.000 3.000
VIA H22 N22 C23 120.000 3.000
VIA N22 C23 O27 120.000 3.000
VIA N22 C23 C24 120.000 3.000
VIA O27 C23 C24 120.000 3.000
VIA C21 N26 C25 120.000 3.000
VIA N26 C25 C24 120.000 3.000
VIA N26 C25 C30 120.000 3.000
VIA C24 C25 C30 108.000 3.000
VIA C25 C24 N28 108.000 3.000
VIA C25 C24 C23 120.000 3.000
VIA N28 C24 C23 120.000 3.000
VIA C24 N28 C31 126.000 3.000
VIA C24 N28 N29 108.000 3.000
VIA C31 N28 N29 108.000 3.000
VIA N28 C31 H313 109.470 3.000
VIA N28 C31 H312 109.470 3.000
VIA N28 C31 H311 109.470 3.000
VIA H313 C31 H312 109.470 3.000
VIA H313 C31 H311 109.470 3.000
VIA H312 C31 H311 109.470 3.000
VIA N28 N29 C30 108.000 3.000
VIA C25 C30 C32 126.000 3.000
VIA C25 C30 N29 108.000 3.000
VIA C32 C30 N29 126.000 3.000
VIA C30 C32 H321 109.470 3.000
VIA C30 C32 H322 109.470 3.000
VIA C30 C32 C33 109.470 3.000
VIA H321 C32 H322 107.900 3.000
VIA H321 C32 C33 109.470 3.000
VIA H322 C32 C33 109.470 3.000
VIA C32 C33 H331 109.470 3.000
VIA C32 C33 H332 109.470 3.000
VIA C32 C33 C34 111.000 3.000
VIA H331 C33 H332 107.900 3.000
VIA H331 C33 C34 109.470 3.000
VIA H332 C33 C34 109.470 3.000
VIA C33 C34 H343 109.470 3.000
VIA C33 C34 H342 109.470 3.000
VIA C33 C34 H341 109.470 3.000
VIA H343 C34 H342 109.470 3.000
VIA H343 C34 H341 109.470 3.000
VIA H342 C34 H341 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
VIA var_1 O12 S10 N14 C15 22.292 20.000 1
VIA var_2 S10 N14 C19 C18 120.000 20.000 1
VIA var_3 S10 N14 C15 C16 -120.000 20.000 1
VIA var_4 N14 C15 C16 N17 -60.000 20.000 3
VIA var_5 C15 C16 N17 C18 60.000 20.000 1
VIA var_6 C16 N17 C20 H201 65.384 20.000 1
VIA var_7 C16 N17 C18 C19 -60.000 20.000 1
VIA var_8 N17 C18 C19 N14 60.000 20.000 3
VIA var_9 O12 S10 C7 C6 157.377 20.000 1
VIA CONST_1 S10 C7 C8 C9 180.000 0.000 0
VIA CONST_2 S10 C7 C6 C5 180.000 0.000 0
VIA CONST_3 C7 C6 C5 C4 0.000 0.000 0
VIA CONST_4 C6 C5 C4 C9 0.000 0.000 0
VIA var_10 C5 C4 O3 C2 -0.040 20.000 1
VIA var_11 C4 O3 C2 C1 179.997 20.000 1
VIA var_12 O3 C2 C1 H11 -179.985 20.000 3
VIA CONST_5 C5 C4 C9 C21 180.000 0.000 0
VIA CONST_6 C4 C9 C8 C7 0.000 0.000 0
VIA CONST_7 C4 C9 C21 N26 0.000 0.000 0
VIA CONST_8 C9 C21 N22 C23 180.000 0.000 0
VIA CONST_9 C21 N22 C23 O27 180.000 0.000 0
VIA CONST_10 C9 C21 N26 C25 180.000 0.000 0
VIA CONST_11 C21 N26 C25 C30 180.000 0.000 0
VIA CONST_12 N26 C25 C24 N28 180.000 0.000 0
VIA CONST_13 C25 C24 C23 N22 0.000 0.000 0
VIA CONST_14 C25 C24 N28 N29 0.000 0.000 0
VIA var_13 C24 N28 C31 H311 -89.906 20.000 1
VIA CONST_15 C24 N28 N29 C30 0.000 0.000 0
VIA CONST_16 N26 C25 C30 C32 0.000 0.000 0
VIA CONST_17 C25 C30 N29 N28 0.000 0.000 0
VIA var_14 C25 C30 C32 C33 -90.346 20.000 2
VIA var_15 C30 C32 C33 C34 -179.978 20.000 3
VIA var_16 C32 C33 C34 H341 -179.963 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
VIA chir_01 S10 C7 O11 O12 negativ
VIA chir_02 N17 C18 C20 C16 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
VIA plan-1 C30 0.020
VIA plan-1 C32 0.020
VIA plan-1 N29 0.020
VIA plan-1 C25 0.020
VIA plan-1 N28 0.020
VIA plan-1 C31 0.020
VIA plan-1 C24 0.020
VIA plan-1 C23 0.020
VIA plan-1 N22 0.020
VIA plan-1 C21 0.020
VIA plan-1 N26 0.020
VIA plan-1 O27 0.020
VIA plan-1 H22 0.020
VIA plan-1 C9 0.020
VIA plan-2 C9 0.020
VIA plan-2 C21 0.020
VIA plan-2 C8 0.020
VIA plan-2 C4 0.020
VIA plan-2 C7 0.020
VIA plan-2 C6 0.020
VIA plan-2 C5 0.020
VIA plan-2 H8 0.020
VIA plan-2 S10 0.020
VIA plan-2 H6 0.020
VIA plan-2 H5 0.020
VIA plan-2 O3 0.020
VIA plan-3 N14 0.020
VIA plan-3 S10 0.020
VIA plan-3 C19 0.020
VIA plan-3 C15 0.020
# ------------------------------------------------------
|
