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
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
|
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
075 075 '. ' non-polymer 101 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_075
#
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
075 O2 O O 0.000 0.000 0.000 0.000
075 C10 C C 0.000 -0.399 -0.479 1.058
075 C9 C CH2 0.000 0.415 -1.468 1.866
075 H91 H H 0.000 -0.149 -2.399 1.953
075 H92 H H 0.000 0.587 -1.053 2.861
075 O O O2 0.000 1.655 -1.724 1.240
075 C5 C CR6 0.000 2.212 -2.966 1.436
075 C6 C CR16 0.000 2.505 -3.346 2.741
075 H6 H H 0.000 2.294 -2.674 3.564
075 C7 C CR16 0.000 3.071 -4.596 2.988
075 H7 H H 0.000 3.302 -4.894 4.003
075 C8 C CR16 0.000 3.341 -5.462 1.928
075 H8 H H 0.000 3.780 -6.432 2.123
075 C3 C CR66 0.000 3.044 -5.080 0.609
075 C4 C CR16 0.000 3.294 -5.907 -0.489
075 H4 H H 0.000 3.733 -6.879 -0.300
075 N N NRD6 0.000 3.024 -5.576 -1.772
075 C C CR16 0.000 2.477 -4.360 -1.976
075 H H H 0.000 2.251 -4.071 -2.995
075 C1 C CR16 0.000 2.185 -3.456 -0.967
075 H1 H H 0.000 1.746 -2.493 -1.195
075 C2 C CR66 0.000 2.472 -3.816 0.355
075 N1 N NH1 0.000 -1.617 -0.201 1.659
075 HN1 H H 0.000 -1.838 -0.658 2.533
075 C21 C CH1 0.000 -2.585 0.709 1.099
075 H21 H H 0.000 -2.035 1.467 0.523
075 C11 C CH2 0.000 -3.544 0.009 0.143
075 H111 H H 0.000 -2.940 -0.459 -0.637
075 H112 H H 0.000 -4.178 0.779 -0.302
075 S S ST 0.000 -4.556 -1.214 0.920
075 O6 O OS 0.000 -5.481 -0.537 1.811
075 C28 C CH3 0.000 -5.501 -1.881 -0.429
075 H283 H H 0.000 -5.031 -1.665 -1.363
075 H282 H H 0.000 -5.591 -2.941 -0.340
075 H281 H H 0.000 -6.483 -1.464 -0.446
075 O8 O OS 0.000 -3.690 -2.270 1.416
075 C12 C C 0.000 -3.305 1.426 2.238
075 O5 O O 0.000 -3.127 1.145 3.421
075 N2 N NH1 0.000 -4.140 2.429 1.773
075 HN2 H H 0.000 -4.212 2.571 0.776
075 C13 C CH1 0.000 -4.917 3.283 2.651
075 H13 H H 0.000 -4.365 3.398 3.595
075 C15 C CH2 0.000 -5.087 4.679 2.020
075 H151 H H 0.000 -5.907 5.180 2.539
075 H152 H H 0.000 -5.354 4.539 0.971
075 C22 C CR6 0.000 -3.837 5.523 2.116
075 C27 C CR16 0.000 -2.903 5.467 1.095
075 H27 H H 0.000 -3.067 4.826 0.238
075 C26 C CR16 0.000 -1.748 6.246 1.183
075 H26 H H 0.000 -1.010 6.211 0.391
075 C25 C CR16 0.000 -1.546 7.069 2.291
075 H25 H H 0.000 -0.650 7.673 2.359
075 C24 C CR16 0.000 -2.496 7.115 3.310
075 H24 H H 0.000 -2.339 7.755 4.169
075 C23 C CR16 0.000 -3.650 6.335 3.222
075 H23 H H 0.000 -4.392 6.365 4.010
075 C14 C CH1 0.000 -6.247 2.586 2.956
075 H14 H H 0.000 -6.048 1.581 3.352
075 O1 O OH1 0.000 -7.055 2.480 1.801
075 HO1 H H 0.000 -6.504 2.225 1.050
075 C16 C C 0.000 -7.031 3.376 3.974
075 O3 O O 0.000 -7.804 4.263 3.605
075 N3 N N 0.000 -6.818 3.029 5.304
075 C19 C CH2 0.000 -5.905 1.981 5.749
075 H191 H H 0.000 -4.871 2.271 5.550
075 H192 H H 0.000 -6.125 1.044 5.232
075 S1 S S2 0.000 -6.137 1.759 7.528
075 C18 C CT 0.000 -7.653 2.779 7.588
075 C30 C CH3 0.000 -8.863 1.856 7.378
075 H303 H H 0.000 -9.758 2.415 7.479
075 H302 H H 0.000 -8.823 1.432 6.407
075 H301 H H 0.000 -8.849 1.081 8.100
075 C29 C CH3 0.000 -7.770 3.480 8.942
075 H293 H H 0.000 -8.303 4.388 8.827
075 H292 H H 0.000 -8.286 2.853 9.623
075 H291 H H 0.000 -6.802 3.686 9.320
075 C17 C CH1 0.000 -7.498 3.736 6.392
075 H17 H H 0.000 -8.491 4.063 6.053
075 C20 C C 0.000 -6.636 4.942 6.656
075 O4 O O 0.000 -5.487 4.789 7.054
075 N4 N NH1 0.000 -7.265 6.148 6.410
075 HN4 H H 0.000 -8.221 6.134 6.084
075 C31 C CH1 0.000 -6.626 7.419 6.598
075 H31 H H 0.000 -5.549 7.311 6.406
075 C35 C CH1 0.000 -6.830 8.009 8.011
075 H35 H H 0.000 -6.062 7.630 8.701
075 O7 O OH1 0.000 -8.137 7.693 8.497
075 HO7 H H 0.000 -8.562 8.497 8.823
075 C39 C CH2 0.000 -6.714 9.536 7.861
075 H391 H H 0.000 -5.689 9.904 7.942
075 H392 H H 0.000 -7.354 10.090 8.552
075 C36 C CR6 0.000 -7.208 9.728 6.458
075 C32 C CR6 0.000 -7.168 8.526 5.738
075 C37 C CR16 0.000 -7.621 10.909 5.861
075 H37 H H 0.000 -7.642 11.836 6.421
075 C38 C CR16 0.000 -8.010 10.873 4.522
075 H38 H H 0.000 -8.348 11.781 4.037
075 C34 C CR16 0.000 -7.967 9.673 3.797
075 H34 H H 0.000 -8.271 9.663 2.758
075 C33 C CR16 0.000 -7.536 8.489 4.401
075 H33 H H 0.000 -7.491 7.565 3.839
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
075 O2 n/a C10 START
075 C10 O2 N1 .
075 C9 C10 O .
075 H91 C9 . .
075 H92 C9 . .
075 O C9 C5 .
075 C5 O C6 .
075 C6 C5 C7 .
075 H6 C6 . .
075 C7 C6 C8 .
075 H7 C7 . .
075 C8 C7 C3 .
075 H8 C8 . .
075 C3 C8 C2 .
075 C4 C3 N .
075 H4 C4 . .
075 N C4 C .
075 C N C1 .
075 H C . .
075 C1 C H1 .
075 H1 C1 . .
075 C2 C3 . .
075 N1 C10 C21 .
075 HN1 N1 . .
075 C21 N1 C12 .
075 H21 C21 . .
075 C11 C21 S .
075 H111 C11 . .
075 H112 C11 . .
075 S C11 O8 .
075 O6 S . .
075 C28 S H281 .
075 H283 C28 . .
075 H282 C28 . .
075 H281 C28 . .
075 O8 S . .
075 C12 C21 N2 .
075 O5 C12 . .
075 N2 C12 C13 .
075 HN2 N2 . .
075 C13 N2 C14 .
075 H13 C13 . .
075 C15 C13 C22 .
075 H151 C15 . .
075 H152 C15 . .
075 C22 C15 C27 .
075 C27 C22 C26 .
075 H27 C27 . .
075 C26 C27 C25 .
075 H26 C26 . .
075 C25 C26 C24 .
075 H25 C25 . .
075 C24 C25 C23 .
075 H24 C24 . .
075 C23 C24 H23 .
075 H23 C23 . .
075 C14 C13 C16 .
075 H14 C14 . .
075 O1 C14 HO1 .
075 HO1 O1 . .
075 C16 C14 N3 .
075 O3 C16 . .
075 N3 C16 C17 .
075 C19 N3 S1 .
075 H191 C19 . .
075 H192 C19 . .
075 S1 C19 C18 .
075 C18 S1 C29 .
075 C30 C18 H301 .
075 H303 C30 . .
075 H302 C30 . .
075 H301 C30 . .
075 C29 C18 H291 .
075 H293 C29 . .
075 H292 C29 . .
075 H291 C29 . .
075 C17 N3 C20 .
075 H17 C17 . .
075 C20 C17 N4 .
075 O4 C20 . .
075 N4 C20 C31 .
075 HN4 N4 . .
075 C31 N4 C35 .
075 H31 C31 . .
075 C35 C31 C39 .
075 H35 C35 . .
075 O7 C35 HO7 .
075 HO7 O7 . .
075 C39 C35 C36 .
075 H391 C39 . .
075 H392 C39 . .
075 C36 C39 C37 .
075 C32 C36 . .
075 C37 C36 C38 .
075 H37 C37 . .
075 C38 C37 C34 .
075 H38 C38 . .
075 C34 C38 C33 .
075 H34 C34 . .
075 C33 C34 H33 .
075 H33 C33 . END
075 C31 C32 . ADD
075 C32 C33 . ADD
075 C17 C18 . ADD
075 C22 C23 . ADD
075 C5 C2 . ADD
075 C2 C1 . 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
075 O4 C20 double 1.220 0.020
075 C20 C17 single 1.500 0.020
075 N4 C20 single 1.330 0.020
075 C31 N4 single 1.450 0.020
075 HN4 N4 single 1.010 0.020
075 C35 C31 single 1.524 0.020
075 C31 C32 single 1.480 0.020
075 H31 C31 single 1.099 0.020
075 C32 C33 double 1.390 0.020
075 C32 C36 single 1.487 0.020
075 C33 C34 single 1.390 0.020
075 H33 C33 single 1.083 0.020
075 C34 C38 double 1.390 0.020
075 H34 C34 single 1.083 0.020
075 C38 C37 single 1.390 0.020
075 H38 C38 single 1.083 0.020
075 C37 C36 double 1.390 0.020
075 H37 C37 single 1.083 0.020
075 C36 C39 single 1.511 0.020
075 C39 C35 single 1.524 0.020
075 H391 C39 single 1.092 0.020
075 H392 C39 single 1.092 0.020
075 O7 C35 single 1.432 0.020
075 H35 C35 single 1.099 0.020
075 HO7 O7 single 0.967 0.020
075 C17 C18 single 1.524 0.020
075 C17 N3 single 1.455 0.020
075 H17 C17 single 1.099 0.020
075 C29 C18 single 1.524 0.020
075 C18 S1 single 1.762 0.020
075 C30 C18 single 1.524 0.020
075 H291 C29 single 1.059 0.020
075 H292 C29 single 1.059 0.020
075 H293 C29 single 1.059 0.020
075 H301 C30 single 1.059 0.020
075 H302 C30 single 1.059 0.020
075 H303 C30 single 1.059 0.020
075 S1 C19 single 1.762 0.020
075 C19 N3 single 1.455 0.020
075 H191 C19 single 1.092 0.020
075 H192 C19 single 1.092 0.020
075 N3 C16 single 1.330 0.020
075 C16 C14 single 1.500 0.020
075 O3 C16 double 1.220 0.020
075 O1 C14 single 1.432 0.020
075 C14 C13 single 1.524 0.020
075 H14 C14 single 1.099 0.020
075 HO1 O1 single 0.967 0.020
075 C13 N2 single 1.450 0.020
075 C15 C13 single 1.524 0.020
075 H13 C13 single 1.099 0.020
075 C22 C15 single 1.511 0.020
075 H151 C15 single 1.092 0.020
075 H152 C15 single 1.092 0.020
075 C22 C23 double 1.390 0.020
075 C27 C22 single 1.390 0.020
075 C23 C24 single 1.390 0.020
075 H23 C23 single 1.083 0.020
075 C24 C25 double 1.390 0.020
075 H24 C24 single 1.083 0.020
075 C25 C26 single 1.390 0.020
075 H25 C25 single 1.083 0.020
075 C26 C27 double 1.390 0.020
075 H26 C26 single 1.083 0.020
075 H27 C27 single 1.083 0.020
075 N2 C12 single 1.330 0.020
075 HN2 N2 single 1.010 0.020
075 C12 C21 single 1.500 0.020
075 O5 C12 double 1.220 0.020
075 C11 C21 single 1.524 0.020
075 C21 N1 single 1.450 0.020
075 H21 C21 single 1.099 0.020
075 S C11 single 1.662 0.020
075 H111 C11 single 1.092 0.020
075 H112 C11 single 1.092 0.020
075 O6 S double 1.436 0.020
075 O8 S double 1.436 0.020
075 C28 S single 1.662 0.020
075 H281 C28 single 1.059 0.020
075 H282 C28 single 1.059 0.020
075 H283 C28 single 1.059 0.020
075 N1 C10 single 1.330 0.020
075 HN1 N1 single 1.010 0.020
075 C10 O2 double 1.220 0.020
075 C9 C10 single 1.510 0.020
075 O C9 single 1.426 0.020
075 H91 C9 single 1.092 0.020
075 H92 C9 single 1.092 0.020
075 C5 O single 1.370 0.020
075 C6 C5 double 1.390 0.020
075 C5 C2 single 1.490 0.020
075 C2 C1 double 1.390 0.020
075 C2 C3 single 1.490 0.020
075 C1 C single 1.390 0.020
075 H1 C1 single 1.083 0.020
075 C3 C8 single 1.390 0.020
075 C4 C3 double 1.390 0.020
075 N C4 single 1.337 0.020
075 H4 C4 single 1.083 0.020
075 C N double 1.337 0.020
075 H C single 1.083 0.020
075 C8 C7 double 1.390 0.020
075 H8 C8 single 1.083 0.020
075 C7 C6 single 1.390 0.020
075 H7 C7 single 1.083 0.020
075 H6 C6 single 1.083 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
075 O2 C10 C9 120.500 3.000
075 O2 C10 N1 123.000 3.000
075 C9 C10 N1 116.500 3.000
075 C10 C9 H91 109.470 3.000
075 C10 C9 H92 109.470 3.000
075 C10 C9 O 109.470 3.000
075 H91 C9 H92 107.900 3.000
075 H91 C9 O 109.470 3.000
075 H92 C9 O 109.470 3.000
075 C9 O C5 120.000 3.000
075 O C5 C6 120.000 3.000
075 O C5 C2 120.000 3.000
075 C6 C5 C2 120.000 3.000
075 C5 C6 H6 120.000 3.000
075 C5 C6 C7 120.000 3.000
075 H6 C6 C7 120.000 3.000
075 C6 C7 H7 120.000 3.000
075 C6 C7 C8 120.000 3.000
075 H7 C7 C8 120.000 3.000
075 C7 C8 H8 120.000 3.000
075 C7 C8 C3 120.000 3.000
075 H8 C8 C3 120.000 3.000
075 C8 C3 C4 120.000 3.000
075 C8 C3 C2 120.000 3.000
075 C4 C3 C2 120.000 3.000
075 C3 C4 H4 120.000 3.000
075 C3 C4 N 120.000 3.000
075 H4 C4 N 120.000 3.000
075 C4 N C 120.000 3.000
075 N C H 120.000 3.000
075 N C C1 120.000 3.000
075 H C C1 120.000 3.000
075 C C1 H1 120.000 3.000
075 C C1 C2 120.000 3.000
075 H1 C1 C2 120.000 3.000
075 C3 C2 C5 120.000 3.000
075 C3 C2 C1 120.000 3.000
075 C5 C2 C1 120.000 3.000
075 C10 N1 HN1 120.000 3.000
075 C10 N1 C21 121.500 3.000
075 HN1 N1 C21 118.500 3.000
075 N1 C21 H21 108.550 3.000
075 N1 C21 C11 110.000 3.000
075 N1 C21 C12 111.600 3.000
075 H21 C21 C11 108.340 3.000
075 H21 C21 C12 108.810 3.000
075 C11 C21 C12 109.470 3.000
075 C21 C11 H111 109.470 3.000
075 C21 C11 H112 109.470 3.000
075 C21 C11 S 109.500 3.000
075 H111 C11 H112 107.900 3.000
075 H111 C11 S 109.500 3.000
075 H112 C11 S 109.500 3.000
075 C11 S C28 109.500 3.000
075 C11 S O6 109.500 3.000
075 C11 S O8 109.500 3.000
075 C28 S O6 109.500 3.000
075 C28 S O8 109.500 3.000
075 O6 S O8 109.500 3.000
075 S C28 H283 109.500 3.000
075 S C28 H282 109.500 3.000
075 S C28 H281 109.500 3.000
075 H283 C28 H282 109.470 3.000
075 H283 C28 H281 109.470 3.000
075 H282 C28 H281 109.470 3.000
075 C21 C12 O5 120.500 3.000
075 C21 C12 N2 116.500 3.000
075 O5 C12 N2 123.000 3.000
075 C12 N2 HN2 120.000 3.000
075 C12 N2 C13 121.500 3.000
075 HN2 N2 C13 118.500 3.000
075 N2 C13 H13 108.550 3.000
075 N2 C13 C15 110.000 3.000
075 N2 C13 C14 110.000 3.000
075 H13 C13 C15 108.340 3.000
075 H13 C13 C14 108.340 3.000
075 C15 C13 C14 111.000 3.000
075 C13 C15 H151 109.470 3.000
075 C13 C15 H152 109.470 3.000
075 C13 C15 C22 109.470 3.000
075 H151 C15 H152 107.900 3.000
075 H151 C15 C22 109.470 3.000
075 H152 C15 C22 109.470 3.000
075 C15 C22 C27 120.000 3.000
075 C15 C22 C23 120.000 3.000
075 C27 C22 C23 120.000 3.000
075 C22 C27 H27 120.000 3.000
075 C22 C27 C26 120.000 3.000
075 H27 C27 C26 120.000 3.000
075 C27 C26 H26 120.000 3.000
075 C27 C26 C25 120.000 3.000
075 H26 C26 C25 120.000 3.000
075 C26 C25 H25 120.000 3.000
075 C26 C25 C24 120.000 3.000
075 H25 C25 C24 120.000 3.000
075 C25 C24 H24 120.000 3.000
075 C25 C24 C23 120.000 3.000
075 H24 C24 C23 120.000 3.000
075 C24 C23 H23 120.000 3.000
075 C24 C23 C22 120.000 3.000
075 H23 C23 C22 120.000 3.000
075 C13 C14 H14 108.340 3.000
075 C13 C14 O1 109.470 3.000
075 C13 C14 C16 109.470 3.000
075 H14 C14 O1 109.470 3.000
075 H14 C14 C16 108.810 3.000
075 O1 C14 C16 109.470 3.000
075 C14 O1 HO1 109.470 3.000
075 C14 C16 O3 120.500 3.000
075 C14 C16 N3 116.500 3.000
075 O3 C16 N3 123.000 3.000
075 C16 N3 C19 127.000 3.000
075 C16 N3 C17 121.000 3.000
075 C19 N3 C17 112.000 3.000
075 N3 C19 H191 109.470 3.000
075 N3 C19 H192 109.470 3.000
075 N3 C19 S1 109.500 3.000
075 H191 C19 H192 107.900 3.000
075 H191 C19 S1 109.500 3.000
075 H192 C19 S1 109.500 3.000
075 C19 S1 C18 94.013 3.000
075 S1 C18 C30 109.500 3.000
075 S1 C18 C29 109.500 3.000
075 S1 C18 C17 109.500 3.000
075 C30 C18 C29 111.000 3.000
075 C30 C18 C17 111.000 3.000
075 C29 C18 C17 111.000 3.000
075 C18 C30 H303 109.470 3.000
075 C18 C30 H302 109.470 3.000
075 C18 C30 H301 109.470 3.000
075 H303 C30 H302 109.470 3.000
075 H303 C30 H301 109.470 3.000
075 H302 C30 H301 109.470 3.000
075 C18 C29 H293 109.470 3.000
075 C18 C29 H292 109.470 3.000
075 C18 C29 H291 109.470 3.000
075 H293 C29 H292 109.470 3.000
075 H293 C29 H291 109.470 3.000
075 H292 C29 H291 109.470 3.000
075 N3 C17 H17 109.470 3.000
075 N3 C17 C20 111.600 3.000
075 N3 C17 C18 109.500 3.000
075 H17 C17 C20 108.810 3.000
075 H17 C17 C18 108.340 3.000
075 C20 C17 C18 109.470 3.000
075 C17 C20 O4 120.500 3.000
075 C17 C20 N4 116.500 3.000
075 O4 C20 N4 123.000 3.000
075 C20 N4 HN4 120.000 3.000
075 C20 N4 C31 121.500 3.000
075 HN4 N4 C31 118.500 3.000
075 N4 C31 H31 108.550 3.000
075 N4 C31 C35 110.000 3.000
075 N4 C31 C32 109.470 3.000
075 H31 C31 C35 108.340 3.000
075 H31 C31 C32 109.470 3.000
075 C35 C31 C32 109.470 3.000
075 C31 C35 H35 108.340 3.000
075 C31 C35 O7 109.470 3.000
075 C31 C35 C39 111.000 3.000
075 H35 C35 O7 109.470 3.000
075 H35 C35 C39 108.340 3.000
075 O7 C35 C39 109.470 3.000
075 C35 O7 HO7 109.470 3.000
075 C35 C39 H391 109.470 3.000
075 C35 C39 H392 109.470 3.000
075 C35 C39 C36 109.470 3.000
075 H391 C39 H392 107.900 3.000
075 H391 C39 C36 109.470 3.000
075 H392 C39 C36 109.470 3.000
075 C39 C36 C32 120.000 3.000
075 C39 C36 C37 120.000 3.000
075 C32 C36 C37 120.000 3.000
075 C36 C32 C31 120.000 3.000
075 C36 C32 C33 120.000 3.000
075 C31 C32 C33 120.000 3.000
075 C36 C37 H37 120.000 3.000
075 C36 C37 C38 120.000 3.000
075 H37 C37 C38 120.000 3.000
075 C37 C38 H38 120.000 3.000
075 C37 C38 C34 120.000 3.000
075 H38 C38 C34 120.000 3.000
075 C38 C34 H34 120.000 3.000
075 C38 C34 C33 120.000 3.000
075 H34 C34 C33 120.000 3.000
075 C34 C33 H33 120.000 3.000
075 C34 C33 C32 120.000 3.000
075 H33 C33 C32 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
075 var_1 O2 C10 C9 O 0.655 20.000 3
075 var_2 C10 C9 O C5 -150.169 20.000 1
075 var_3 C9 O C5 C6 -59.989 20.000 1
075 CONST_1 O C5 C2 C3 180.000 0.000 0
075 CONST_2 O C5 C6 C7 180.000 0.000 0
075 CONST_3 C5 C6 C7 C8 0.000 0.000 0
075 CONST_4 C6 C7 C8 C3 0.000 0.000 0
075 CONST_5 C7 C8 C3 C2 0.000 0.000 0
075 CONST_6 C8 C3 C4 N 180.000 0.000 0
075 CONST_7 C3 C4 N C 0.000 0.000 0
075 CONST_8 C4 N C C1 0.000 0.000 0
075 CONST_9 N C C1 C2 0.000 0.000 0
075 CONST_10 C8 C3 C2 C5 0.000 0.000 0
075 CONST_11 C3 C2 C1 C 0.000 0.000 0
075 CONST_12 O2 C10 N1 C21 0.000 0.000 0
075 var_4 C10 N1 C21 C12 -145.864 20.000 3
075 var_5 N1 C21 C11 S 63.791 20.000 3
075 var_6 C21 C11 S O8 -64.077 20.000 1
075 var_7 C11 S C28 H281 -100.630 20.000 1
075 var_8 N1 C21 C12 N2 173.007 20.000 3
075 CONST_13 C21 C12 N2 C13 180.000 0.000 0
075 var_9 C12 N2 C13 C14 -86.717 20.000 3
075 var_10 N2 C13 C15 C22 -75.974 20.000 3
075 var_11 C13 C15 C22 C27 90.045 20.000 2
075 CONST_14 C15 C22 C23 C24 180.000 0.000 0
075 CONST_15 C15 C22 C27 C26 180.000 0.000 0
075 CONST_16 C22 C27 C26 C25 0.000 0.000 0
075 CONST_17 C27 C26 C25 C24 0.000 0.000 0
075 CONST_18 C26 C25 C24 C23 0.000 0.000 0
075 CONST_19 C25 C24 C23 C22 0.000 0.000 0
075 var_12 N2 C13 C14 C16 174.444 20.000 3
075 var_13 C13 C14 O1 HO1 42.176 20.000 1
075 var_14 C13 C14 C16 N3 -91.292 20.000 3
075 CONST_20 C14 C16 N3 C17 180.000 0.000 0
075 var_15 C16 N3 C19 S1 180.000 20.000 1
075 var_16 N3 C19 S1 C18 0.000 20.000 1
075 var_17 C19 S1 C18 C29 -150.000 20.000 1
075 var_18 S1 C18 C30 H301 55.842 20.000 1
075 var_19 S1 C18 C29 H291 31.434 20.000 1
075 var_20 C16 N3 C17 C20 -90.000 20.000 3
075 var_21 N3 C17 C18 S1 30.000 20.000 1
075 var_22 N3 C17 C20 N4 116.797 20.000 3
075 CONST_21 C17 C20 N4 C31 180.000 0.000 0
075 var_23 C20 N4 C31 C35 -90.949 20.000 3
075 var_24 N4 C31 C32 C36 150.000 20.000 1
075 var_25 N4 C31 C35 C39 -150.000 20.000 3
075 var_26 C31 C35 O7 HO7 -130.036 20.000 1
075 var_27 C31 C35 C39 C36 30.000 20.000 3
075 var_28 C35 C39 C36 C37 150.000 20.000 2
075 CONST_22 C39 C36 C32 C31 0.000 0.000 0
075 CONST_23 C36 C32 C33 C34 0.000 0.000 0
075 CONST_24 C39 C36 C37 C38 180.000 0.000 0
075 CONST_25 C36 C37 C38 C34 0.000 0.000 0
075 CONST_26 C37 C38 C34 C33 0.000 0.000 0
075 CONST_27 C38 C34 C33 C32 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
075 chir_01 C31 N4 C32 C35 negativ
075 chir_02 C35 C31 C39 O7 negativ
075 chir_03 C17 C20 C18 N3 positiv
075 chir_04 C18 C17 C29 C30 negativ
075 chir_05 C14 C16 O1 C13 negativ
075 chir_06 C13 C14 C15 N2 positiv
075 chir_07 C21 C12 C11 N1 positiv
075 chir_08 S C11 O8 C28 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
075 plan-1 C20 0.020
075 plan-1 O4 0.020
075 plan-1 N4 0.020
075 plan-1 C17 0.020
075 plan-1 HN4 0.020
075 plan-2 N4 0.020
075 plan-2 C20 0.020
075 plan-2 C31 0.020
075 plan-2 HN4 0.020
075 plan-3 C32 0.020
075 plan-3 C31 0.020
075 plan-3 C33 0.020
075 plan-3 C36 0.020
075 plan-3 C34 0.020
075 plan-3 C38 0.020
075 plan-3 C37 0.020
075 plan-3 H33 0.020
075 plan-3 H34 0.020
075 plan-3 H38 0.020
075 plan-3 H37 0.020
075 plan-3 C39 0.020
075 plan-4 N3 0.020
075 plan-4 C17 0.020
075 plan-4 C19 0.020
075 plan-4 C16 0.020
075 plan-5 C16 0.020
075 plan-5 N3 0.020
075 plan-5 O3 0.020
075 plan-5 C14 0.020
075 plan-6 C22 0.020
075 plan-6 C15 0.020
075 plan-6 C23 0.020
075 plan-6 C27 0.020
075 plan-6 C24 0.020
075 plan-6 C25 0.020
075 plan-6 C26 0.020
075 plan-6 H23 0.020
075 plan-6 H24 0.020
075 plan-6 H25 0.020
075 plan-6 H26 0.020
075 plan-6 H27 0.020
075 plan-7 N2 0.020
075 plan-7 C13 0.020
075 plan-7 C12 0.020
075 plan-7 HN2 0.020
075 plan-8 C12 0.020
075 plan-8 N2 0.020
075 plan-8 O5 0.020
075 plan-8 C21 0.020
075 plan-8 HN2 0.020
075 plan-9 N1 0.020
075 plan-9 C21 0.020
075 plan-9 C10 0.020
075 plan-9 HN1 0.020
075 plan-10 C10 0.020
075 plan-10 N1 0.020
075 plan-10 O2 0.020
075 plan-10 C9 0.020
075 plan-10 HN1 0.020
075 plan-11 C5 0.020
075 plan-11 O 0.020
075 plan-11 C2 0.020
075 plan-11 C6 0.020
075 plan-11 C8 0.020
075 plan-11 C7 0.020
075 plan-11 C1 0.020
075 plan-11 C3 0.020
075 plan-11 C4 0.020
075 plan-11 N 0.020
075 plan-11 C 0.020
075 plan-11 H1 0.020
075 plan-11 H4 0.020
075 plan-11 H 0.020
075 plan-11 H8 0.020
075 plan-11 H7 0.020
075 plan-11 H6 0.020
# ------------------------------------------------------
|
