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
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
|
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
SN8 SN8 '1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDI' non-polymer 83 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SN8
#
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
SN8 OAD O O 0.000 0.000 0.000 0.000
SN8 CAY C C 0.000 -0.918 -0.329 -0.721
SN8 NAV N NH1 0.000 -0.991 0.146 -1.980
SN8 HAV H H 0.000 -1.755 -0.128 -2.580
SN8 CBA C CH1 0.000 0.039 1.061 -2.478
SN8 HBA H H 0.000 1.012 0.787 -2.047
SN8 CAE C CH2 0.000 -0.311 2.494 -2.073
SN8 HAE H H 0.000 -0.364 2.560 -0.984
SN8 HAE1 H H 0.000 -1.279 2.766 -2.500
SN8 CAG C CH2 0.000 0.765 3.450 -2.592
SN8 HAG H H 0.000 1.731 3.177 -2.162
SN8 HAG1 H H 0.000 0.513 4.472 -2.302
SN8 CBB C CH1 0.000 0.838 3.354 -4.118
SN8 HBB H H 0.000 -0.135 3.629 -4.549
SN8 NAW N NH1 0.000 1.871 4.271 -4.617
SN8 HAW H H 0.000 2.832 4.041 -4.825
SN8 CBD C CH1 0.000 1.235 5.589 -4.754
SN8 HBD H H 0.000 0.492 5.725 -3.956
SN8 CAO C CH2 0.000 0.547 5.686 -6.120
SN8 HAO H H 0.000 -0.267 4.960 -6.171
SN8 HAO1 H H 0.000 1.271 5.476 -6.910
SN8 CAS C CH2 0.000 -0.014 7.097 -6.301
SN8 HAS H H 0.000 -0.721 7.311 -5.497
SN8 HAS1 H H 0.000 -0.529 7.160 -7.262
SN8 NBI N NT 0.000 1.080 8.074 -6.266
SN8 CAB C CH3 0.000 0.469 9.399 -6.439
SN8 HAB3 H H 0.000 0.043 9.468 -7.405
SN8 HAB2 H H 0.000 -0.286 9.537 -5.709
SN8 HAB1 H H 0.000 1.211 10.147 -6.326
SN8 CAR C CH2 0.000 1.648 8.045 -4.914
SN8 HAR H H 0.000 0.853 8.213 -4.185
SN8 HAR1 H H 0.000 2.398 8.833 -4.821
SN8 CAN C CH2 0.000 2.300 6.685 -4.656
SN8 HAN1 H H 0.000 2.743 6.675 -3.658
SN8 HAN H H 0.000 3.079 6.506 -5.400
SN8 CAH C CH2 0.000 1.189 1.921 -4.523
SN8 HAH H H 0.000 2.157 1.649 -4.096
SN8 HAH1 H H 0.000 1.242 1.854 -5.612
SN8 CAF C CH2 0.000 0.113 0.967 -4.003
SN8 HAF1 H H 0.000 0.364 -0.056 -4.294
SN8 HAF H H 0.000 -0.853 1.240 -4.433
SN8 CBE C CH1 0.000 -1.978 -1.270 -0.210
SN8 HBE H H 0.000 -1.998 -2.174 -0.835
SN8 CAL C CH2 0.000 -1.662 -1.657 1.237
SN8 HAL H H 0.000 -1.641 -0.758 1.857
SN8 HAL1 H H 0.000 -0.687 -2.148 1.277
SN8 CAJ C CH2 0.000 -2.738 -2.612 1.757
SN8 HAJ1 H H 0.000 -2.512 -2.888 2.789
SN8 HAJ H H 0.000 -2.757 -3.510 1.136
SN8 CAK C CH2 0.000 -3.343 -0.581 -0.266
SN8 HAK H H 0.000 -3.567 -0.304 -1.298
SN8 HAK1 H H 0.000 -3.321 0.318 0.354
SN8 CAI C CH2 0.000 -4.419 -1.536 0.254
SN8 HAI H H 0.000 -4.440 -2.433 -0.368
SN8 HAI1 H H 0.000 -5.393 -1.043 0.212
SN8 CBC C CH1 0.000 -4.102 -1.922 1.699
SN8 HBC H H 0.000 -4.082 -1.018 2.324
SN8 NAX N NH1 0.000 -5.133 -2.837 2.197
SN8 HAX H H 0.000 -4.986 -3.835 2.153
SN8 CBF C C 0.000 -6.317 -2.329 2.733
SN8 CBG C CR6 0.000 -7.389 -3.220 3.242
SN8 CAP C C1 0.000 -6.549 -1.009 2.810
SN8 HAP H H 0.000 -5.821 -0.301 2.451
SN8 CAT C CH2 0.000 -7.850 -0.538 3.408
SN8 HAT H H 0.000 -8.036 0.485 3.074
SN8 HAT1 H H 0.000 -7.758 -0.554 4.496
SN8 NBJ N NT 0.000 -8.959 -1.396 2.998
SN8 CAC C CH3 0.000 -10.130 -0.973 3.779
SN8 HAC3 H H 0.000 -10.987 -1.495 3.441
SN8 HAC2 H H 0.000 -9.967 -1.187 4.803
SN8 HAC1 H H 0.000 -10.279 0.068 3.655
SN8 CBH C CR6 0.000 -8.684 -2.706 3.371
SN8 CAQ C CR16 0.000 -9.693 -3.522 3.866
SN8 HAQ H H 0.000 -10.699 -3.136 3.971
SN8 CAM C CR16 0.000 -9.413 -4.826 4.225
SN8 HAM H H 0.000 -10.203 -5.458 4.610
SN8 CAZ C CR6 0.000 -8.130 -5.332 4.097
SN8 CAA C CH3 0.000 -7.842 -6.758 4.489
SN8 HAA3 H H 0.000 -6.840 -6.837 4.823
SN8 HAA2 H H 0.000 -8.497 -7.050 5.268
SN8 HAA1 H H 0.000 -7.985 -7.391 3.652
SN8 CAU C CR16 0.000 -7.114 -4.533 3.609
SN8 HAU H H 0.000 -6.109 -4.927 3.513
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
SN8 OAD n/a CAY START
SN8 CAY OAD CBE .
SN8 NAV CAY CBA .
SN8 HAV NAV . .
SN8 CBA NAV CAE .
SN8 HBA CBA . .
SN8 CAE CBA CAG .
SN8 HAE CAE . .
SN8 HAE1 CAE . .
SN8 CAG CAE CBB .
SN8 HAG CAG . .
SN8 HAG1 CAG . .
SN8 CBB CAG CAH .
SN8 HBB CBB . .
SN8 NAW CBB CBD .
SN8 HAW NAW . .
SN8 CBD NAW CAO .
SN8 HBD CBD . .
SN8 CAO CBD CAS .
SN8 HAO CAO . .
SN8 HAO1 CAO . .
SN8 CAS CAO NBI .
SN8 HAS CAS . .
SN8 HAS1 CAS . .
SN8 NBI CAS CAR .
SN8 CAB NBI HAB1 .
SN8 HAB3 CAB . .
SN8 HAB2 CAB . .
SN8 HAB1 CAB . .
SN8 CAR NBI CAN .
SN8 HAR CAR . .
SN8 HAR1 CAR . .
SN8 CAN CAR HAN .
SN8 HAN1 CAN . .
SN8 HAN CAN . .
SN8 CAH CBB CAF .
SN8 HAH CAH . .
SN8 HAH1 CAH . .
SN8 CAF CAH HAF .
SN8 HAF1 CAF . .
SN8 HAF CAF . .
SN8 CBE CAY CAK .
SN8 HBE CBE . .
SN8 CAL CBE CAJ .
SN8 HAL CAL . .
SN8 HAL1 CAL . .
SN8 CAJ CAL HAJ .
SN8 HAJ1 CAJ . .
SN8 HAJ CAJ . .
SN8 CAK CBE CAI .
SN8 HAK CAK . .
SN8 HAK1 CAK . .
SN8 CAI CAK CBC .
SN8 HAI CAI . .
SN8 HAI1 CAI . .
SN8 CBC CAI NAX .
SN8 HBC CBC . .
SN8 NAX CBC CBF .
SN8 HAX NAX . .
SN8 CBF NAX CAP .
SN8 CBG CBF . .
SN8 CAP CBF CAT .
SN8 HAP CAP . .
SN8 CAT CAP NBJ .
SN8 HAT CAT . .
SN8 HAT1 CAT . .
SN8 NBJ CAT CBH .
SN8 CAC NBJ HAC1 .
SN8 HAC3 CAC . .
SN8 HAC2 CAC . .
SN8 HAC1 CAC . .
SN8 CBH NBJ CAQ .
SN8 CAQ CBH CAM .
SN8 HAQ CAQ . .
SN8 CAM CAQ CAZ .
SN8 HAM CAM . .
SN8 CAZ CAM CAU .
SN8 CAA CAZ HAA1 .
SN8 HAA3 CAA . .
SN8 HAA2 CAA . .
SN8 HAA1 CAA . .
SN8 CAU CAZ HAU .
SN8 HAU CAU . END
SN8 CBG CAU . ADD
SN8 CBG CBH . ADD
SN8 CBC CAJ . ADD
SN8 CBA CAF . ADD
SN8 CBD CAN . 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
SN8 CBG CAU single 1.390 0.020
SN8 CBG CBH double 1.487 0.020
SN8 CBG CBF single 1.500 0.020
SN8 CAU CAZ double 1.390 0.020
SN8 HAU CAU single 1.083 0.020
SN8 CAA CAZ single 1.506 0.020
SN8 CAZ CAM single 1.390 0.020
SN8 HAA1 CAA single 1.059 0.020
SN8 HAA2 CAA single 1.059 0.020
SN8 HAA3 CAA single 1.059 0.020
SN8 CAM CAQ double 1.390 0.020
SN8 HAM CAM single 1.083 0.020
SN8 CAQ CBH single 1.390 0.020
SN8 HAQ CAQ single 1.083 0.020
SN8 CBH NBJ single 1.405 0.020
SN8 CAC NBJ single 1.469 0.020
SN8 NBJ CAT single 1.469 0.020
SN8 HAC1 CAC single 1.059 0.020
SN8 HAC2 CAC single 1.059 0.020
SN8 HAC3 CAC single 1.059 0.020
SN8 CAT CAP single 1.510 0.020
SN8 HAT CAT single 1.092 0.020
SN8 HAT1 CAT single 1.092 0.020
SN8 CAP CBF double 1.340 0.020
SN8 HAP CAP single 1.077 0.020
SN8 CBF NAX single 1.330 0.020
SN8 NAX CBC single 1.450 0.020
SN8 HAX NAX single 1.010 0.020
SN8 CBC CAJ single 1.524 0.020
SN8 CBC CAI single 1.524 0.020
SN8 HBC CBC single 1.099 0.020
SN8 CAJ CAL single 1.524 0.020
SN8 HAJ CAJ single 1.092 0.020
SN8 HAJ1 CAJ single 1.092 0.020
SN8 CAL CBE single 1.524 0.020
SN8 HAL CAL single 1.092 0.020
SN8 HAL1 CAL single 1.092 0.020
SN8 CAI CAK single 1.524 0.020
SN8 HAI CAI single 1.092 0.020
SN8 HAI1 CAI single 1.092 0.020
SN8 CAK CBE single 1.524 0.020
SN8 HAK CAK single 1.092 0.020
SN8 HAK1 CAK single 1.092 0.020
SN8 CBE CAY single 1.500 0.020
SN8 HBE CBE single 1.099 0.020
SN8 CAY OAD double 1.220 0.020
SN8 NAV CAY single 1.330 0.020
SN8 CBA NAV single 1.450 0.020
SN8 HAV NAV single 1.010 0.020
SN8 CBA CAF single 1.524 0.020
SN8 CAE CBA single 1.524 0.020
SN8 HBA CBA single 1.099 0.020
SN8 CAF CAH single 1.524 0.020
SN8 HAF CAF single 1.092 0.020
SN8 HAF1 CAF single 1.092 0.020
SN8 CAH CBB single 1.524 0.020
SN8 HAH CAH single 1.092 0.020
SN8 HAH1 CAH single 1.092 0.020
SN8 CAG CAE single 1.524 0.020
SN8 HAE CAE single 1.092 0.020
SN8 HAE1 CAE single 1.092 0.020
SN8 CBB CAG single 1.524 0.020
SN8 HAG CAG single 1.092 0.020
SN8 HAG1 CAG single 1.092 0.020
SN8 NAW CBB single 1.450 0.020
SN8 HBB CBB single 1.099 0.020
SN8 CBD NAW single 1.450 0.020
SN8 HAW NAW single 1.010 0.020
SN8 CBD CAN single 1.524 0.020
SN8 CAO CBD single 1.524 0.020
SN8 HBD CBD single 1.099 0.020
SN8 CAN CAR single 1.524 0.020
SN8 HAN CAN single 1.092 0.020
SN8 HAN1 CAN single 1.092 0.020
SN8 CAR NBI single 1.469 0.020
SN8 HAR CAR single 1.092 0.020
SN8 HAR1 CAR single 1.092 0.020
SN8 CAB NBI single 1.469 0.020
SN8 NBI CAS single 1.469 0.020
SN8 HAB1 CAB single 1.059 0.020
SN8 HAB2 CAB single 1.059 0.020
SN8 HAB3 CAB single 1.059 0.020
SN8 CAS CAO single 1.524 0.020
SN8 HAS CAS single 1.092 0.020
SN8 HAS1 CAS single 1.092 0.020
SN8 HAO CAO single 1.092 0.020
SN8 HAO1 CAO 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
SN8 OAD CAY NAV 123.000 3.000
SN8 OAD CAY CBE 120.500 3.000
SN8 NAV CAY CBE 116.500 3.000
SN8 CAY NAV HAV 120.000 3.000
SN8 CAY NAV CBA 121.500 3.000
SN8 HAV NAV CBA 118.500 3.000
SN8 NAV CBA HBA 108.550 3.000
SN8 NAV CBA CAE 110.000 3.000
SN8 NAV CBA CAF 110.000 3.000
SN8 HBA CBA CAE 108.340 3.000
SN8 HBA CBA CAF 108.340 3.000
SN8 CAE CBA CAF 109.470 3.000
SN8 CBA CAE HAE 109.470 3.000
SN8 CBA CAE HAE1 109.470 3.000
SN8 CBA CAE CAG 111.000 3.000
SN8 HAE CAE HAE1 107.900 3.000
SN8 HAE CAE CAG 109.470 3.000
SN8 HAE1 CAE CAG 109.470 3.000
SN8 CAE CAG HAG 109.470 3.000
SN8 CAE CAG HAG1 109.470 3.000
SN8 CAE CAG CBB 111.000 3.000
SN8 HAG CAG HAG1 107.900 3.000
SN8 HAG CAG CBB 109.470 3.000
SN8 HAG1 CAG CBB 109.470 3.000
SN8 CAG CBB HBB 108.340 3.000
SN8 CAG CBB NAW 110.000 3.000
SN8 CAG CBB CAH 109.470 3.000
SN8 HBB CBB NAW 108.550 3.000
SN8 HBB CBB CAH 108.340 3.000
SN8 NAW CBB CAH 110.000 3.000
SN8 CBB NAW HAW 118.500 3.000
SN8 CBB NAW CBD 120.000 3.000
SN8 HAW NAW CBD 118.500 3.000
SN8 NAW CBD HBD 108.550 3.000
SN8 NAW CBD CAO 110.000 3.000
SN8 NAW CBD CAN 110.000 3.000
SN8 HBD CBD CAO 108.340 3.000
SN8 HBD CBD CAN 108.340 3.000
SN8 CAO CBD CAN 109.470 3.000
SN8 CBD CAO HAO 109.470 3.000
SN8 CBD CAO HAO1 109.470 3.000
SN8 CBD CAO CAS 111.000 3.000
SN8 HAO CAO HAO1 107.900 3.000
SN8 HAO CAO CAS 109.470 3.000
SN8 HAO1 CAO CAS 109.470 3.000
SN8 CAO CAS HAS 109.470 3.000
SN8 CAO CAS HAS1 109.470 3.000
SN8 CAO CAS NBI 109.470 3.000
SN8 HAS CAS HAS1 107.900 3.000
SN8 HAS CAS NBI 109.470 3.000
SN8 HAS1 CAS NBI 109.470 3.000
SN8 CAS NBI CAB 109.470 3.000
SN8 CAS NBI CAR 109.470 3.000
SN8 CAB NBI CAR 109.470 3.000
SN8 NBI CAB HAB3 109.470 3.000
SN8 NBI CAB HAB2 109.470 3.000
SN8 NBI CAB HAB1 109.470 3.000
SN8 HAB3 CAB HAB2 109.470 3.000
SN8 HAB3 CAB HAB1 109.470 3.000
SN8 HAB2 CAB HAB1 109.470 3.000
SN8 NBI CAR HAR 109.470 3.000
SN8 NBI CAR HAR1 109.470 3.000
SN8 NBI CAR CAN 109.470 3.000
SN8 HAR CAR HAR1 107.900 3.000
SN8 HAR CAR CAN 109.470 3.000
SN8 HAR1 CAR CAN 109.470 3.000
SN8 CAR CAN HAN1 109.470 3.000
SN8 CAR CAN HAN 109.470 3.000
SN8 CAR CAN CBD 111.000 3.000
SN8 HAN1 CAN HAN 107.900 3.000
SN8 HAN1 CAN CBD 109.470 3.000
SN8 HAN CAN CBD 109.470 3.000
SN8 CBB CAH HAH 109.470 3.000
SN8 CBB CAH HAH1 109.470 3.000
SN8 CBB CAH CAF 111.000 3.000
SN8 HAH CAH HAH1 107.900 3.000
SN8 HAH CAH CAF 109.470 3.000
SN8 HAH1 CAH CAF 109.470 3.000
SN8 CAH CAF HAF1 109.470 3.000
SN8 CAH CAF HAF 109.470 3.000
SN8 CAH CAF CBA 111.000 3.000
SN8 HAF1 CAF HAF 107.900 3.000
SN8 HAF1 CAF CBA 109.470 3.000
SN8 HAF CAF CBA 109.470 3.000
SN8 CAY CBE HBE 108.810 3.000
SN8 CAY CBE CAL 109.470 3.000
SN8 CAY CBE CAK 109.470 3.000
SN8 HBE CBE CAL 108.340 3.000
SN8 HBE CBE CAK 108.340 3.000
SN8 CAL CBE CAK 109.470 3.000
SN8 CBE CAL HAL 109.470 3.000
SN8 CBE CAL HAL1 109.470 3.000
SN8 CBE CAL CAJ 111.000 3.000
SN8 HAL CAL HAL1 107.900 3.000
SN8 HAL CAL CAJ 109.470 3.000
SN8 HAL1 CAL CAJ 109.470 3.000
SN8 CAL CAJ HAJ1 109.470 3.000
SN8 CAL CAJ HAJ 109.470 3.000
SN8 CAL CAJ CBC 111.000 3.000
SN8 HAJ1 CAJ HAJ 107.900 3.000
SN8 HAJ1 CAJ CBC 109.470 3.000
SN8 HAJ CAJ CBC 109.470 3.000
SN8 CBE CAK HAK 109.470 3.000
SN8 CBE CAK HAK1 109.470 3.000
SN8 CBE CAK CAI 111.000 3.000
SN8 HAK CAK HAK1 107.900 3.000
SN8 HAK CAK CAI 109.470 3.000
SN8 HAK1 CAK CAI 109.470 3.000
SN8 CAK CAI HAI 109.470 3.000
SN8 CAK CAI HAI1 109.470 3.000
SN8 CAK CAI CBC 111.000 3.000
SN8 HAI CAI HAI1 107.900 3.000
SN8 HAI CAI CBC 109.470 3.000
SN8 HAI1 CAI CBC 109.470 3.000
SN8 CAI CBC HBC 108.340 3.000
SN8 CAI CBC NAX 110.000 3.000
SN8 CAI CBC CAJ 109.470 3.000
SN8 HBC CBC NAX 108.550 3.000
SN8 HBC CBC CAJ 108.340 3.000
SN8 NAX CBC CAJ 110.000 3.000
SN8 CBC NAX HAX 118.500 3.000
SN8 CBC NAX CBF 121.500 3.000
SN8 HAX NAX CBF 120.000 3.000
SN8 NAX CBF CBG 120.000 3.000
SN8 NAX CBF CAP 120.000 3.000
SN8 CBG CBF CAP 120.000 3.000
SN8 CBF CBG CAU 120.000 3.000
SN8 CBF CBG CBH 120.000 3.000
SN8 CAU CBG CBH 120.000 3.000
SN8 CBF CAP HAP 120.000 3.000
SN8 CBF CAP CAT 120.500 3.000
SN8 HAP CAP CAT 120.000 3.000
SN8 CAP CAT HAT 109.470 3.000
SN8 CAP CAT HAT1 109.470 3.000
SN8 CAP CAT NBJ 109.500 3.000
SN8 HAT CAT HAT1 107.900 3.000
SN8 HAT CAT NBJ 109.470 3.000
SN8 HAT1 CAT NBJ 109.470 3.000
SN8 CAT NBJ CAC 109.470 3.000
SN8 CAT NBJ CBH 109.500 3.000
SN8 CAC NBJ CBH 109.500 3.000
SN8 NBJ CAC HAC3 109.470 3.000
SN8 NBJ CAC HAC2 109.470 3.000
SN8 NBJ CAC HAC1 109.470 3.000
SN8 HAC3 CAC HAC2 109.470 3.000
SN8 HAC3 CAC HAC1 109.470 3.000
SN8 HAC2 CAC HAC1 109.470 3.000
SN8 NBJ CBH CAQ 120.000 3.000
SN8 NBJ CBH CBG 120.000 3.000
SN8 CAQ CBH CBG 120.000 3.000
SN8 CBH CAQ HAQ 120.000 3.000
SN8 CBH CAQ CAM 120.000 3.000
SN8 HAQ CAQ CAM 120.000 3.000
SN8 CAQ CAM HAM 120.000 3.000
SN8 CAQ CAM CAZ 120.000 3.000
SN8 HAM CAM CAZ 120.000 3.000
SN8 CAM CAZ CAA 120.000 3.000
SN8 CAM CAZ CAU 120.000 3.000
SN8 CAA CAZ CAU 120.000 3.000
SN8 CAZ CAA HAA3 109.470 3.000
SN8 CAZ CAA HAA2 109.470 3.000
SN8 CAZ CAA HAA1 109.470 3.000
SN8 HAA3 CAA HAA2 109.470 3.000
SN8 HAA3 CAA HAA1 109.470 3.000
SN8 HAA2 CAA HAA1 109.470 3.000
SN8 CAZ CAU HAU 120.000 3.000
SN8 CAZ CAU CBG 120.000 3.000
SN8 HAU CAU CBG 120.000 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
SN8 CONST_1 OAD CAY NAV CBA 0.000 0.000 0
SN8 var_1 CAY NAV CBA CAE -84.947 20.000 3
SN8 var_2 NAV CBA CAF CAH 180.000 20.000 3
SN8 var_3 NAV CBA CAE CAG 180.000 20.000 3
SN8 var_4 CBA CAE CAG CBB 60.000 20.000 3
SN8 var_5 CAE CAG CBB CAH -60.000 20.000 3
SN8 var_6 CAG CBB NAW CBD -84.955 20.000 3
SN8 var_7 CBB NAW CBD CAO -85.582 20.000 3
SN8 var_8 NAW CBD CAN CAR 180.000 20.000 3
SN8 var_9 NAW CBD CAO CAS 180.000 20.000 3
SN8 var_10 CBD CAO CAS NBI 60.000 20.000 3
SN8 var_11 CAO CAS NBI CAR -60.000 20.000 1
SN8 var_12 CAS NBI CAB HAB1 174.526 20.000 1
SN8 var_13 CAS NBI CAR CAN 60.000 20.000 1
SN8 var_14 NBI CAR CAN CBD -60.000 20.000 3
SN8 var_15 CAG CBB CAH CAF 60.000 20.000 3
SN8 var_16 CBB CAH CAF CBA -60.000 20.000 3
SN8 var_17 OAD CAY CBE CAK 119.951 20.000 3
SN8 var_18 CAY CBE CAL CAJ 180.000 20.000 3
SN8 var_19 CBE CAL CAJ CBC -60.000 20.000 3
SN8 var_20 CAY CBE CAK CAI 180.000 20.000 3
SN8 var_21 CBE CAK CAI CBC 60.000 20.000 3
SN8 var_22 CAK CAI CBC NAX 180.000 20.000 3
SN8 var_23 CAI CBC CAJ CAL 60.000 20.000 3
SN8 var_24 CAI CBC NAX CBF -84.985 20.000 3
SN8 CONST_2 CBC NAX CBF CAP 0.000 0.000 0
SN8 var_25 NAX CBF CBG CAU 30.000 20.000 1
SN8 CONST_3 CBF CBG CAU CAZ 180.000 0.000 0
SN8 CONST_4 CBF CBG CBH NBJ 0.000 0.000 0
SN8 var_26 NAX CBF CAP CAT 180.000 20.000 1
SN8 var_27 CBF CAP CAT NBJ -30.000 20.000 1
SN8 var_28 CAP CAT NBJ CBH 60.000 20.000 1
SN8 var_29 CAT NBJ CAC HAC1 53.835 20.000 1
SN8 var_30 CAT NBJ CBH CAQ 150.000 20.000 1
SN8 CONST_5 NBJ CBH CAQ CAM 180.000 0.000 0
SN8 CONST_6 CBH CAQ CAM CAZ 0.000 0.000 0
SN8 CONST_7 CAQ CAM CAZ CAU 0.000 0.000 0
SN8 var_31 CAM CAZ CAA HAA1 89.953 20.000 1
SN8 CONST_8 CAM CAZ CAU CBG 0.000 0.000 0
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
SN8 chir_01 NBJ CBH CAC CAT negativ
SN8 chir_02 CBC NAX CAJ CAI negativ
SN8 chir_03 CBE CAL CAK CAY negativ
SN8 chir_04 CBA NAV CAF CAE negativ
SN8 chir_05 CBB CAH CAG NAW negativ
SN8 chir_06 CBD NAW CAN CAO negativ
SN8 chir_07 NBI CAR CAB CAS 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
SN8 plan-1 CBG 0.020
SN8 plan-1 CAU 0.020
SN8 plan-1 CBH 0.020
SN8 plan-1 CBF 0.020
SN8 plan-1 CAZ 0.020
SN8 plan-1 CAM 0.020
SN8 plan-1 CAQ 0.020
SN8 plan-1 HAU 0.020
SN8 plan-1 CAA 0.020
SN8 plan-1 HAM 0.020
SN8 plan-1 HAQ 0.020
SN8 plan-1 NBJ 0.020
SN8 plan-2 CAP 0.020
SN8 plan-2 CAT 0.020
SN8 plan-2 CBF 0.020
SN8 plan-2 HAP 0.020
SN8 plan-3 CBF 0.020
SN8 plan-3 CBG 0.020
SN8 plan-3 CAP 0.020
SN8 plan-3 NAX 0.020
SN8 plan-3 HAP 0.020
SN8 plan-3 HAX 0.020
SN8 plan-4 NAX 0.020
SN8 plan-4 CBF 0.020
SN8 plan-4 CBC 0.020
SN8 plan-4 HAX 0.020
SN8 plan-5 CAY 0.020
SN8 plan-5 CBE 0.020
SN8 plan-5 OAD 0.020
SN8 plan-5 NAV 0.020
SN8 plan-5 HAV 0.020
SN8 plan-6 NAV 0.020
SN8 plan-6 CAY 0.020
SN8 plan-6 CBA 0.020
SN8 plan-6 HAV 0.020
SN8 plan-7 NAW 0.020
SN8 plan-7 CBB 0.020
SN8 plan-7 CBD 0.020
SN8 plan-7 HAW 0.020
# ------------------------------------------------------
|
