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
|
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
HYC HYC 'O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ES' non-polymer 100 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HYC
#
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
HYC O36 O O -0.500 0.000 0.000 0.000
HYC C36 C C 0.000 -0.644 0.260 1.041
HYC O35 O O2 -0.500 -0.036 0.543 2.097
HYC C35 C CH2 0.000 1.459 0.588 2.193
HYC H351 H H 0.000 1.820 1.328 1.475
HYC H352 H H 0.000 1.843 -0.398 1.922
HYC C34 C CH1 0.000 1.945 0.958 3.596
HYC H34 H H 0.000 1.480 1.901 3.916
HYC C33 C CH1 0.000 3.479 1.101 3.598
HYC H33 H H 0.000 3.890 0.858 2.608
HYC O33 O OH1 0.000 3.863 2.422 3.988
HYC HO31 H H 0.000 4.827 2.474 4.041
HYC C32 C CH1 0.000 3.953 0.066 4.652
HYC H32 H H 0.000 4.262 -0.871 4.169
HYC O32 O OH1 0.000 5.010 0.599 5.451
HYC HO21 H H 0.000 5.797 0.723 4.903
HYC O34 O O2 0.000 1.610 -0.090 4.521
HYC C31 C CH1 0.000 2.671 -0.146 5.498
HYC H31 H H 0.000 2.559 0.659 6.238
HYC N49 N NR5 0.000 2.697 -1.454 6.160
HYC C44 C CR56 0.000 3.229 -1.728 7.394
HYC N43 N NRD6 0.000 3.830 -1.012 8.337
HYC C42 C CR16 0.000 4.236 -1.578 9.454
HYC H42 H H 0.000 4.726 -0.966 10.201
HYC C48 C CR15 0.000 2.200 -2.620 5.658
HYC H48 H H 0.000 1.718 -2.727 4.695
HYC N47 N NRD5 0.000 2.392 -3.585 6.510
HYC C45 C CR56 0.000 3.020 -3.102 7.607
HYC C46 C CR6 0.000 3.470 -3.661 8.815
HYC N46 N NH2 0.000 3.299 -5.008 9.079
HYC HN42 H H 0.000 3.628 -5.408 9.953
HYC HN41 H H 0.000 2.844 -5.612 8.402
HYC N41 N NRD6 0.000 4.066 -2.866 9.698
HYC C28 C CH2 0.000 -2.150 0.235 1.020
HYC H281 H H 0.000 -2.533 1.221 1.291
HYC H282 H H 0.000 -2.510 -0.505 1.738
HYC C27 C CH2 0.000 -2.636 -0.135 -0.382
HYC H271 H H 0.000 -2.249 -1.120 -0.652
HYC H272 H H 0.000 -2.274 0.606 -1.099
HYC C26 C CH2 0.000 -4.165 -0.162 -0.403
HYC H261 H H 0.000 -4.549 0.824 -0.131
HYC H262 H H 0.000 -4.525 -0.901 0.315
HYC C25 C CH2 0.000 -4.651 -0.531 -1.805
HYC H251 H H 0.000 -4.265 -1.517 -2.075
HYC H252 H H 0.000 -4.288 0.209 -2.522
HYC C24 C CH2 0.000 -6.180 -0.557 -1.826
HYC H241 H H 0.000 -6.564 0.429 -1.555
HYC H242 H H 0.000 -6.541 -1.297 -1.108
HYC C23 C CH2 0.000 -6.666 -0.927 -3.229
HYC H231 H H 0.000 -6.280 -1.912 -3.499
HYC H232 H H 0.000 -6.304 -0.186 -3.945
HYC C22 C CH2 0.000 -8.196 -0.953 -3.248
HYC H221 H H 0.000 -8.580 0.032 -2.977
HYC H222 H H 0.000 -8.556 -1.693 -2.531
HYC C21 C CH2 0.000 -8.681 -1.323 -4.652
HYC H211 H H 0.000 -8.296 -2.309 -4.922
HYC H212 H H 0.000 -8.319 -0.583 -5.368
HYC C16 C CH1 0.000 -10.211 -1.349 -4.671
HYC H161 H H 0.000 -10.582 -2.019 -3.883
HYC C15 C CH2 0.000 -10.771 0.082 -4.449
HYC H151 H H 0.000 -10.069 0.860 -4.757
HYC H152 H H 0.000 -11.076 0.258 -3.416
HYC C14 C CH1 0.000 -12.003 0.114 -5.361
HYC H14 H H 0.000 -12.835 -0.439 -4.903
HYC C8 C CH1 0.000 -12.460 1.487 -5.810
HYC H8 H H 0.000 -11.650 1.986 -6.360
HYC C7 C CH2 0.000 -12.913 2.367 -4.645
HYC H71 H H 0.000 -12.141 2.395 -3.873
HYC H72 H H 0.000 -13.839 1.977 -4.218
HYC C6 C CH2 0.000 -13.151 3.779 -5.180
HYC H62 H H 0.000 -12.183 4.233 -5.402
HYC H61 H H 0.000 -13.657 4.362 -4.408
HYC C17 C CH1 0.000 -10.751 -1.817 -6.060
HYC H17 H H 0.000 -11.431 -2.672 -5.941
HYC O17 O OH1 0.000 -9.664 -2.158 -6.924
HYC HO7 H H 0.000 -9.164 -2.890 -6.538
HYC C13 C CT 0.000 -11.496 -0.618 -6.634
HYC C18 C CH3 0.000 -10.515 0.283 -7.387
HYC H183 H H 0.000 -9.727 0.568 -6.740
HYC H182 H H 0.000 -10.117 -0.241 -8.217
HYC H181 H H 0.000 -11.021 1.150 -7.728
HYC C12 C CH2 0.000 -12.693 -0.913 -7.514
HYC H121 H H 0.000 -13.440 -1.484 -6.959
HYC H122 H H 0.000 -12.386 -1.479 -8.396
HYC C11 C CH2 0.000 -13.294 0.437 -7.951
HYC H111 H H 0.000 -14.188 0.246 -8.550
HYC H112 H H 0.000 -12.559 0.971 -8.556
HYC C9 C CH1 0.000 -13.664 1.279 -6.739
HYC H9 H H 0.000 -14.439 0.741 -6.175
HYC C10 C CR6 0.000 -14.223 2.615 -7.137
HYC C1 C CR16 0.000 -15.004 2.661 -8.303
HYC H1 H H 0.000 -15.176 1.756 -8.873
HYC C5 C CR6 0.000 -13.994 3.756 -6.428
HYC C4 C CR16 0.000 -14.551 4.956 -6.849
HYC H4 H H 0.000 -14.375 5.859 -6.278
HYC C3 C CR6 0.000 -15.328 5.009 -7.993
HYC O3 O OH1 0.000 -15.868 6.189 -8.398
HYC HO3 H H 0.000 -15.251 6.638 -8.991
HYC C2 C CR16 0.000 -15.553 3.853 -8.725
HYC H2 H H 0.000 -16.157 3.887 -9.624
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
HYC O36 n/a C36 START
HYC C36 O36 C28 .
HYC O35 C36 C35 .
HYC C35 O35 C34 .
HYC H351 C35 . .
HYC H352 C35 . .
HYC C34 C35 O34 .
HYC H34 C34 . .
HYC C33 C34 C32 .
HYC H33 C33 . .
HYC O33 C33 HO31 .
HYC HO31 O33 . .
HYC C32 C33 O32 .
HYC H32 C32 . .
HYC O32 C32 HO21 .
HYC HO21 O32 . .
HYC O34 C34 C31 .
HYC C31 O34 N49 .
HYC H31 C31 . .
HYC N49 C31 C48 .
HYC C44 N49 N43 .
HYC N43 C44 C42 .
HYC C42 N43 H42 .
HYC H42 C42 . .
HYC C48 N49 N47 .
HYC H48 C48 . .
HYC N47 C48 C45 .
HYC C45 N47 C46 .
HYC C46 C45 N41 .
HYC N46 C46 HN41 .
HYC HN42 N46 . .
HYC HN41 N46 . .
HYC N41 C46 . .
HYC C28 C36 C27 .
HYC H281 C28 . .
HYC H282 C28 . .
HYC C27 C28 C26 .
HYC H271 C27 . .
HYC H272 C27 . .
HYC C26 C27 C25 .
HYC H261 C26 . .
HYC H262 C26 . .
HYC C25 C26 C24 .
HYC H251 C25 . .
HYC H252 C25 . .
HYC C24 C25 C23 .
HYC H241 C24 . .
HYC H242 C24 . .
HYC C23 C24 C22 .
HYC H231 C23 . .
HYC H232 C23 . .
HYC C22 C23 C21 .
HYC H221 C22 . .
HYC H222 C22 . .
HYC C21 C22 C16 .
HYC H211 C21 . .
HYC H212 C21 . .
HYC C16 C21 C17 .
HYC H161 C16 . .
HYC C15 C16 C14 .
HYC H151 C15 . .
HYC H152 C15 . .
HYC C14 C15 C8 .
HYC H14 C14 . .
HYC C8 C14 C7 .
HYC H8 C8 . .
HYC C7 C8 C6 .
HYC H71 C7 . .
HYC H72 C7 . .
HYC C6 C7 H61 .
HYC H62 C6 . .
HYC H61 C6 . .
HYC C17 C16 C13 .
HYC H17 C17 . .
HYC O17 C17 HO7 .
HYC HO7 O17 . .
HYC C13 C17 C12 .
HYC C18 C13 H181 .
HYC H183 C18 . .
HYC H182 C18 . .
HYC H181 C18 . .
HYC C12 C13 C11 .
HYC H121 C12 . .
HYC H122 C12 . .
HYC C11 C12 C9 .
HYC H111 C11 . .
HYC H112 C11 . .
HYC C9 C11 C10 .
HYC H9 C9 . .
HYC C10 C9 C5 .
HYC C1 C10 H1 .
HYC H1 C1 . .
HYC C5 C10 C4 .
HYC C4 C5 C3 .
HYC H4 C4 . .
HYC C3 C4 C2 .
HYC O3 C3 HO3 .
HYC HO3 O3 . .
HYC C2 C3 H2 .
HYC H2 C2 . END
HYC C1 C2 . ADD
HYC C5 C6 . ADD
HYC C8 C9 . ADD
HYC C13 C14 . ADD
HYC C31 C32 . ADD
HYC N41 C42 . ADD
HYC C44 C45 . 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
HYC C1 C2 double 1.390 0.020
HYC C1 C10 single 1.390 0.020
HYC H1 C1 single 1.083 0.020
HYC C2 C3 single 1.390 0.020
HYC H2 C2 single 1.083 0.020
HYC O3 C3 single 1.362 0.020
HYC C3 C4 double 1.390 0.020
HYC HO3 O3 single 0.967 0.020
HYC C4 C5 single 1.390 0.020
HYC H4 C4 single 1.083 0.020
HYC C5 C6 single 1.511 0.020
HYC C5 C10 double 1.487 0.020
HYC C6 C7 single 1.524 0.020
HYC H61 C6 single 1.092 0.020
HYC H62 C6 single 1.092 0.020
HYC C7 C8 single 1.524 0.020
HYC H71 C7 single 1.092 0.020
HYC H72 C7 single 1.092 0.020
HYC C8 C9 single 1.524 0.020
HYC C8 C14 single 1.524 0.020
HYC H8 C8 single 1.099 0.020
HYC C10 C9 single 1.480 0.020
HYC C9 C11 single 1.524 0.020
HYC H9 C9 single 1.099 0.020
HYC C11 C12 single 1.524 0.020
HYC H111 C11 single 1.092 0.020
HYC H112 C11 single 1.092 0.020
HYC C12 C13 single 1.524 0.020
HYC H121 C12 single 1.092 0.020
HYC H122 C12 single 1.092 0.020
HYC C13 C14 single 1.524 0.020
HYC C13 C17 single 1.524 0.020
HYC C18 C13 single 1.524 0.020
HYC C14 C15 single 1.524 0.020
HYC H14 C14 single 1.099 0.020
HYC C15 C16 single 1.524 0.020
HYC H151 C15 single 1.092 0.020
HYC H152 C15 single 1.092 0.020
HYC C17 C16 single 1.524 0.020
HYC C16 C21 single 1.524 0.020
HYC H161 C16 single 1.099 0.020
HYC O17 C17 single 1.432 0.020
HYC H17 C17 single 1.099 0.020
HYC HO7 O17 single 0.967 0.020
HYC H181 C18 single 1.059 0.020
HYC H182 C18 single 1.059 0.020
HYC H183 C18 single 1.059 0.020
HYC C21 C22 single 1.524 0.020
HYC H211 C21 single 1.092 0.020
HYC H212 C21 single 1.092 0.020
HYC C22 C23 single 1.524 0.020
HYC H221 C22 single 1.092 0.020
HYC H222 C22 single 1.092 0.020
HYC C23 C24 single 1.524 0.020
HYC H231 C23 single 1.092 0.020
HYC H232 C23 single 1.092 0.020
HYC C24 C25 single 1.524 0.020
HYC H241 C24 single 1.092 0.020
HYC H242 C24 single 1.092 0.020
HYC C25 C26 single 1.524 0.020
HYC H251 C25 single 1.092 0.020
HYC H252 C25 single 1.092 0.020
HYC C26 C27 single 1.524 0.020
HYC H261 C26 single 1.092 0.020
HYC H262 C26 single 1.092 0.020
HYC C27 C28 single 1.524 0.020
HYC H271 C27 single 1.092 0.020
HYC H272 C27 single 1.092 0.020
HYC C28 C36 single 1.510 0.020
HYC H281 C28 single 1.092 0.020
HYC H282 C28 single 1.092 0.020
HYC C31 C32 single 1.524 0.020
HYC C31 O34 single 1.426 0.020
HYC N49 C31 single 1.485 0.020
HYC H31 C31 single 1.099 0.020
HYC O32 C32 single 1.432 0.020
HYC C32 C33 single 1.524 0.020
HYC H32 C32 single 1.099 0.020
HYC HO21 O32 single 0.967 0.020
HYC O33 C33 single 1.432 0.020
HYC C33 C34 single 1.524 0.020
HYC H33 C33 single 1.099 0.020
HYC HO31 O33 single 0.967 0.020
HYC O34 C34 single 1.426 0.020
HYC C34 C35 single 1.524 0.020
HYC H34 C34 single 1.099 0.020
HYC C35 O35 single 1.426 0.020
HYC H351 C35 single 1.092 0.020
HYC H352 C35 single 1.092 0.020
HYC O35 C36 deloc 1.454 0.020
HYC C36 O36 deloc 1.220 0.020
HYC N41 C42 double 1.337 0.020
HYC N41 C46 single 1.350 0.020
HYC C42 N43 single 1.337 0.020
HYC H42 C42 single 1.083 0.020
HYC N43 C44 double 1.355 0.020
HYC C44 C45 single 1.490 0.020
HYC C44 N49 single 1.337 0.020
HYC C46 C45 double 1.490 0.020
HYC C45 N47 single 1.350 0.020
HYC N46 C46 single 1.355 0.020
HYC HN41 N46 single 1.010 0.020
HYC HN42 N46 single 1.010 0.020
HYC N47 C48 double 1.350 0.020
HYC C48 N49 single 1.337 0.020
HYC H48 C48 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
HYC O36 C36 O35 119.000 3.000
HYC O36 C36 C28 120.500 3.000
HYC O35 C36 C28 120.000 3.000
HYC C36 O35 C35 120.000 3.000
HYC O35 C35 H351 109.470 3.000
HYC O35 C35 H352 109.470 3.000
HYC O35 C35 C34 109.470 3.000
HYC H351 C35 H352 107.900 3.000
HYC H351 C35 C34 109.470 3.000
HYC H352 C35 C34 109.470 3.000
HYC C35 C34 H34 108.340 3.000
HYC C35 C34 C33 111.000 3.000
HYC C35 C34 O34 109.470 3.000
HYC H34 C34 C33 108.340 3.000
HYC H34 C34 O34 109.470 3.000
HYC C33 C34 O34 109.470 3.000
HYC C34 C33 H33 108.340 3.000
HYC C34 C33 O33 109.470 3.000
HYC C34 C33 C32 111.000 3.000
HYC H33 C33 O33 109.470 3.000
HYC H33 C33 C32 108.340 3.000
HYC O33 C33 C32 109.470 3.000
HYC C33 O33 HO31 109.470 3.000
HYC C33 C32 H32 108.340 3.000
HYC C33 C32 O32 109.470 3.000
HYC C33 C32 C31 111.000 3.000
HYC H32 C32 O32 109.470 3.000
HYC H32 C32 C31 108.340 3.000
HYC O32 C32 C31 109.470 3.000
HYC C32 O32 HO21 109.470 3.000
HYC C34 O34 C31 111.800 3.000
HYC O34 C31 H31 109.470 3.000
HYC O34 C31 N49 109.470 3.000
HYC O34 C31 C32 109.470 3.000
HYC H31 C31 N49 109.470 3.000
HYC H31 C31 C32 108.340 3.000
HYC N49 C31 C32 109.470 3.000
HYC C31 N49 C44 126.000 3.000
HYC C31 N49 C48 126.000 3.000
HYC C44 N49 C48 108.000 3.000
HYC N49 C44 N43 132.000 3.000
HYC N49 C44 C45 108.000 3.000
HYC N43 C44 C45 120.000 3.000
HYC C44 N43 C42 120.000 3.000
HYC N43 C42 H42 120.000 3.000
HYC N43 C42 N41 120.000 3.000
HYC H42 C42 N41 120.000 3.000
HYC N49 C48 H48 126.000 3.000
HYC N49 C48 N47 108.000 3.000
HYC H48 C48 N47 126.000 3.000
HYC C48 N47 C45 108.000 3.000
HYC N47 C45 C46 132.000 3.000
HYC N47 C45 C44 108.000 3.000
HYC C46 C45 C44 120.000 3.000
HYC C45 C46 N46 120.000 3.000
HYC C45 C46 N41 120.000 3.000
HYC N46 C46 N41 120.000 3.000
HYC C46 N46 HN42 120.000 3.000
HYC C46 N46 HN41 120.000 3.000
HYC HN42 N46 HN41 120.000 3.000
HYC C46 N41 C42 120.000 3.000
HYC C36 C28 H281 109.470 3.000
HYC C36 C28 H282 109.470 3.000
HYC C36 C28 C27 109.470 3.000
HYC H281 C28 H282 107.900 3.000
HYC H281 C28 C27 109.470 3.000
HYC H282 C28 C27 109.470 3.000
HYC C28 C27 H271 109.470 3.000
HYC C28 C27 H272 109.470 3.000
HYC C28 C27 C26 111.000 3.000
HYC H271 C27 H272 107.900 3.000
HYC H271 C27 C26 109.470 3.000
HYC H272 C27 C26 109.470 3.000
HYC C27 C26 H261 109.470 3.000
HYC C27 C26 H262 109.470 3.000
HYC C27 C26 C25 111.000 3.000
HYC H261 C26 H262 107.900 3.000
HYC H261 C26 C25 109.470 3.000
HYC H262 C26 C25 109.470 3.000
HYC C26 C25 H251 109.470 3.000
HYC C26 C25 H252 109.470 3.000
HYC C26 C25 C24 111.000 3.000
HYC H251 C25 H252 107.900 3.000
HYC H251 C25 C24 109.470 3.000
HYC H252 C25 C24 109.470 3.000
HYC C25 C24 H241 109.470 3.000
HYC C25 C24 H242 109.470 3.000
HYC C25 C24 C23 111.000 3.000
HYC H241 C24 H242 107.900 3.000
HYC H241 C24 C23 109.470 3.000
HYC H242 C24 C23 109.470 3.000
HYC C24 C23 H231 109.470 3.000
HYC C24 C23 H232 109.470 3.000
HYC C24 C23 C22 111.000 3.000
HYC H231 C23 H232 107.900 3.000
HYC H231 C23 C22 109.470 3.000
HYC H232 C23 C22 109.470 3.000
HYC C23 C22 H221 109.470 3.000
HYC C23 C22 H222 109.470 3.000
HYC C23 C22 C21 111.000 3.000
HYC H221 C22 H222 107.900 3.000
HYC H221 C22 C21 109.470 3.000
HYC H222 C22 C21 109.470 3.000
HYC C22 C21 H211 109.470 3.000
HYC C22 C21 H212 109.470 3.000
HYC C22 C21 C16 111.000 3.000
HYC H211 C21 H212 107.900 3.000
HYC H211 C21 C16 109.470 3.000
HYC H212 C21 C16 109.470 3.000
HYC C21 C16 H161 108.340 3.000
HYC C21 C16 C15 109.470 3.000
HYC C21 C16 C17 111.000 3.000
HYC H161 C16 C15 108.340 3.000
HYC H161 C16 C17 108.340 3.000
HYC C15 C16 C17 111.000 3.000
HYC C16 C15 H151 109.470 3.000
HYC C16 C15 H152 109.470 3.000
HYC C16 C15 C14 111.000 3.000
HYC H151 C15 H152 107.900 3.000
HYC H151 C15 C14 109.470 3.000
HYC H152 C15 C14 109.470 3.000
HYC C15 C14 H14 108.340 3.000
HYC C15 C14 C8 111.000 3.000
HYC C15 C14 C13 111.000 3.000
HYC H14 C14 C8 108.340 3.000
HYC H14 C14 C13 108.340 3.000
HYC C8 C14 C13 111.000 3.000
HYC C14 C8 H8 108.340 3.000
HYC C14 C8 C7 111.000 3.000
HYC C14 C8 C9 111.000 3.000
HYC H8 C8 C7 108.340 3.000
HYC H8 C8 C9 108.340 3.000
HYC C7 C8 C9 111.000 3.000
HYC C8 C7 H71 109.470 3.000
HYC C8 C7 H72 109.470 3.000
HYC C8 C7 C6 111.000 3.000
HYC H71 C7 H72 107.900 3.000
HYC H71 C7 C6 109.470 3.000
HYC H72 C7 C6 109.470 3.000
HYC C7 C6 H62 109.470 3.000
HYC C7 C6 H61 109.470 3.000
HYC C7 C6 C5 109.470 3.000
HYC H62 C6 H61 107.900 3.000
HYC H62 C6 C5 109.470 3.000
HYC H61 C6 C5 109.470 3.000
HYC C16 C17 H17 108.340 3.000
HYC C16 C17 O17 109.470 3.000
HYC C16 C17 C13 111.000 3.000
HYC H17 C17 O17 109.470 3.000
HYC H17 C17 C13 108.340 3.000
HYC O17 C17 C13 109.470 3.000
HYC C17 O17 HO7 109.470 3.000
HYC C17 C13 C18 111.000 3.000
HYC C17 C13 C12 111.000 3.000
HYC C17 C13 C14 111.000 3.000
HYC C18 C13 C12 111.000 3.000
HYC C18 C13 C14 111.000 3.000
HYC C12 C13 C14 111.000 3.000
HYC C13 C18 H183 109.470 3.000
HYC C13 C18 H182 109.470 3.000
HYC C13 C18 H181 109.470 3.000
HYC H183 C18 H182 109.470 3.000
HYC H183 C18 H181 109.470 3.000
HYC H182 C18 H181 109.470 3.000
HYC C13 C12 H121 109.470 3.000
HYC C13 C12 H122 109.470 3.000
HYC C13 C12 C11 111.000 3.000
HYC H121 C12 H122 107.900 3.000
HYC H121 C12 C11 109.470 3.000
HYC H122 C12 C11 109.470 3.000
HYC C12 C11 H111 109.470 3.000
HYC C12 C11 H112 109.470 3.000
HYC C12 C11 C9 111.000 3.000
HYC H111 C11 H112 107.900 3.000
HYC H111 C11 C9 109.470 3.000
HYC H112 C11 C9 109.470 3.000
HYC C11 C9 H9 108.340 3.000
HYC C11 C9 C10 109.470 3.000
HYC C11 C9 C8 111.000 3.000
HYC H9 C9 C10 109.470 3.000
HYC H9 C9 C8 108.340 3.000
HYC C10 C9 C8 109.470 3.000
HYC C9 C10 C1 120.000 3.000
HYC C9 C10 C5 120.000 3.000
HYC C1 C10 C5 120.000 3.000
HYC C10 C1 H1 120.000 3.000
HYC C10 C1 C2 120.000 3.000
HYC H1 C1 C2 120.000 3.000
HYC C10 C5 C4 120.000 3.000
HYC C10 C5 C6 120.000 3.000
HYC C4 C5 C6 120.000 3.000
HYC C5 C4 H4 120.000 3.000
HYC C5 C4 C3 120.000 3.000
HYC H4 C4 C3 120.000 3.000
HYC C4 C3 O3 120.000 3.000
HYC C4 C3 C2 120.000 3.000
HYC O3 C3 C2 120.000 3.000
HYC C3 O3 HO3 109.470 3.000
HYC C3 C2 H2 120.000 3.000
HYC C3 C2 C1 120.000 3.000
HYC H2 C2 C1 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
HYC var_1 O36 C36 O35 C35 -0.065 20.000 1
HYC var_2 C36 O35 C35 C34 -179.959 20.000 1
HYC var_3 O35 C35 C34 O34 66.741 20.000 3
HYC var_4 C35 C34 C33 C32 -120.000 20.000 3
HYC var_5 C34 C33 O33 HO31 176.154 20.000 1
HYC var_6 C34 C33 C32 O32 -150.000 20.000 3
HYC var_7 C33 C32 O32 HO21 -67.220 20.000 1
HYC var_8 C35 C34 O34 C31 150.000 20.000 1
HYC var_9 C34 O34 C31 N49 -150.000 20.000 1
HYC var_10 O34 C31 C32 C33 30.000 20.000 3
HYC var_11 O34 C31 N49 C48 23.523 20.000 1
HYC CONST_1 C31 N49 C44 N43 0.000 0.000 0
HYC CONST_2 N49 C44 C45 N47 0.000 0.000 0
HYC CONST_3 N49 C44 N43 C42 180.000 0.000 0
HYC CONST_4 C44 N43 C42 N41 0.000 0.000 0
HYC CONST_5 C31 N49 C48 N47 180.000 0.000 0
HYC CONST_6 N49 C48 N47 C45 0.000 0.000 0
HYC CONST_7 C48 N47 C45 C46 180.000 0.000 0
HYC CONST_8 N47 C45 C46 N41 180.000 0.000 0
HYC CONST_9 C45 C46 N46 HN41 -0.091 0.000 0
HYC CONST_10 C45 C46 N41 C42 0.000 0.000 0
HYC CONST_11 C46 N41 C42 N43 0.000 0.000 0
HYC var_12 O36 C36 C28 C27 0.043 20.000 3
HYC var_13 C36 C28 C27 C26 179.953 20.000 3
HYC var_14 C28 C27 C26 C25 180.000 20.000 3
HYC var_15 C27 C26 C25 C24 -179.962 20.000 3
HYC var_16 C26 C25 C24 C23 180.000 20.000 3
HYC var_17 C25 C24 C23 C22 179.959 20.000 3
HYC var_18 C24 C23 C22 C21 179.997 20.000 3
HYC var_19 C23 C22 C21 C16 -179.962 20.000 3
HYC var_20 C22 C21 C16 C17 -176.126 20.000 3
HYC var_21 C21 C16 C15 C14 150.000 20.000 3
HYC var_22 C16 C15 C14 C8 -150.000 20.000 3
HYC var_23 C15 C14 C8 C7 -60.000 20.000 3
HYC var_24 C14 C8 C9 C11 -60.000 20.000 3
HYC var_25 C14 C8 C7 C6 180.000 20.000 3
HYC var_26 C8 C7 C6 C5 60.000 20.000 3
HYC var_27 C21 C16 C17 C13 -120.000 20.000 3
HYC var_28 C16 C17 O17 HO7 61.514 20.000 1
HYC var_29 C16 C17 C13 C12 -150.000 20.000 1
HYC var_30 C17 C13 C14 C15 30.000 20.000 1
HYC var_31 C17 C13 C18 H181 -176.103 20.000 1
HYC var_32 C17 C13 C12 C11 180.000 20.000 1
HYC var_33 C13 C12 C11 C9 -60.000 20.000 3
HYC var_34 C12 C11 C9 C10 180.000 20.000 3
HYC var_35 C11 C9 C10 C5 -150.000 20.000 1
HYC CONST_12 C9 C10 C1 C2 180.000 0.000 0
HYC CONST_13 C10 C1 C2 C3 0.000 0.000 0
HYC CONST_14 C9 C10 C5 C4 180.000 0.000 0
HYC var_36 C10 C5 C6 C7 0.000 20.000 2
HYC CONST_15 C10 C5 C4 C3 0.000 0.000 0
HYC CONST_16 C5 C4 C3 C2 0.000 0.000 0
HYC var_37 C4 C3 O3 HO3 89.977 20.000 1
HYC CONST_17 C4 C3 C2 C1 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
HYC chir_01 C8 C7 C9 C14 positiv
HYC chir_02 C9 C8 C10 C11 negativ
HYC chir_03 C13 C12 C14 C17 negativ
HYC chir_04 C14 C8 C13 C15 negativ
HYC chir_05 C16 C15 C17 C21 negativ
HYC chir_06 C17 C13 C16 O17 positiv
HYC chir_07 C31 C32 O34 N49 negativ
HYC chir_08 C32 C31 O32 C33 positiv
HYC chir_09 C33 C32 O33 C34 positiv
HYC chir_10 C34 C33 O34 C35 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
HYC plan-1 C1 0.020
HYC plan-1 C2 0.020
HYC plan-1 C10 0.020
HYC plan-1 H1 0.020
HYC plan-1 C3 0.020
HYC plan-1 C4 0.020
HYC plan-1 C5 0.020
HYC plan-1 H2 0.020
HYC plan-1 O3 0.020
HYC plan-1 H4 0.020
HYC plan-1 C6 0.020
HYC plan-1 C9 0.020
HYC plan-2 C36 0.020
HYC plan-2 C28 0.020
HYC plan-2 O35 0.020
HYC plan-2 O36 0.020
HYC plan-3 N41 0.020
HYC plan-3 C42 0.020
HYC plan-3 C46 0.020
HYC plan-3 N43 0.020
HYC plan-3 H42 0.020
HYC plan-3 C44 0.020
HYC plan-3 C45 0.020
HYC plan-3 N49 0.020
HYC plan-3 N47 0.020
HYC plan-3 C48 0.020
HYC plan-3 N46 0.020
HYC plan-3 H48 0.020
HYC plan-3 C31 0.020
HYC plan-3 HN42 0.020
HYC plan-3 HN41 0.020
HYC plan-4 N46 0.020
HYC plan-4 C46 0.020
HYC plan-4 HN41 0.020
HYC plan-4 HN42 0.020
# ------------------------------------------------------
|
