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
|
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
2AH 2AH '. ' non-polymer 95 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AH
#
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
2AH O55 O O 0.000 0.000 0.000 0.000
2AH C54 C C 0.000 -0.606 0.898 0.549
2AH O56 O O2 0.000 0.038 2.029 0.897
2AH C91 C CH3 0.000 1.455 2.173 0.617
2AH H913 H H 0.000 1.794 3.119 0.958
2AH H912 H H 0.000 1.999 1.409 1.113
2AH H911 H H 0.000 1.624 2.098 -0.428
2AH N51 N NH1 0.000 -1.921 0.764 0.809
2AH H51 H H 0.000 -2.424 1.512 1.266
2AH C47 C CH1 0.000 -2.621 -0.465 0.429
2AH H47 H H 0.000 -2.203 -0.850 -0.511
2AH C48 C CT 0.000 -2.446 -1.513 1.531
2AH C92 C CH3 0.000 -0.956 -1.789 1.741
2AH H923 H H 0.000 -0.834 -2.514 2.504
2AH H922 H H 0.000 -0.533 -2.152 0.840
2AH H921 H H 0.000 -0.466 -0.894 2.025
2AH C50 C CH3 0.000 -3.152 -2.807 1.122
2AH H503 H H 0.000 -2.949 -3.563 1.836
2AH H502 H H 0.000 -4.198 -2.640 1.074
2AH H501 H H 0.000 -2.802 -3.117 0.172
2AH C49 C CH3 0.000 -3.055 -0.990 2.834
2AH H493 H H 0.000 -2.986 -1.737 3.583
2AH H492 H H 0.000 -2.530 -0.126 3.150
2AH H491 H H 0.000 -4.074 -0.744 2.676
2AH C45 C C 0.000 -4.088 -0.173 0.245
2AH O46 O O 0.000 -4.615 0.710 0.888
2AH N43 N NH1 0.000 -4.812 -0.890 -0.637
2AH H43 H H 0.000 -4.358 -1.575 -1.225
2AH N42 N NT 0.000 -6.160 -0.690 -0.735
2AH C44 C CH2 0.000 -6.446 -0.433 -2.154
2AH H441 H H 0.000 -7.527 -0.438 -2.314
2AH H442 H H 0.000 -5.985 -1.211 -2.765
2AH C78 C CR6 0.000 -5.886 0.912 -2.542
2AH C82 C CR16 0.000 -6.641 2.054 -2.346
2AH H82 H H 0.000 -7.633 1.980 -1.918
2AH C83 C CR16 0.000 -6.132 3.289 -2.695
2AH H83 H H 0.000 -6.721 4.183 -2.534
2AH C81 C CR6 0.000 -4.860 3.381 -3.256
2AH C96 C CR6 0.000 -4.308 4.705 -3.640
2AH C95 C CR16 0.000 -5.140 5.654 -4.229
2AH H95 H H 0.000 -6.185 5.433 -4.410
2AH C94 C CR16 0.000 -4.612 6.884 -4.581
2AH H94 H H 0.000 -5.234 7.642 -5.042
2AH N97 N NRD6 0.000 -3.030 4.976 -3.411
2AH C98 C CR16 0.000 -2.502 6.137 -3.741
2AH H98 H H 0.000 -1.452 6.320 -3.548
2AH C93 C CR16 0.000 -3.268 7.125 -4.330
2AH H93 H H 0.000 -2.824 8.077 -4.592
2AH C80 C CR16 0.000 -4.107 2.226 -3.457
2AH H80 H H 0.000 -3.118 2.292 -3.893
2AH C79 C CR16 0.000 -4.623 0.997 -3.099
2AH H79 H H 0.000 -4.039 0.099 -3.255
2AH C41 C CH2 0.000 -6.801 -1.969 -0.402
2AH H411 H H 0.000 -6.210 -2.484 0.358
2AH H412 H H 0.000 -6.861 -2.590 -1.298
2AH C1 C CT 0.000 -8.210 -1.708 0.136
2AH O36 O OH1 0.000 -9.024 -1.165 -0.906
2AH H36 H H 0.000 -8.908 -0.206 -0.937
2AH C24 C CH2 0.000 -8.819 -3.023 0.627
2AH H241 H H 0.000 -9.828 -2.838 1.002
2AH H242 H H 0.000 -8.203 -3.431 1.431
2AH C25 C CR6 0.000 -8.877 -4.007 -0.513
2AH C30 C CR16 0.000 -9.945 -3.987 -1.390
2AH H30 H H 0.000 -10.743 -3.266 -1.256
2AH C29 C CR16 0.000 -9.995 -4.887 -2.438
2AH H29 H H 0.000 -10.828 -4.867 -3.130
2AH C28 C CR16 0.000 -8.981 -5.812 -2.604
2AH H28 H H 0.000 -9.022 -6.520 -3.423
2AH C27 C CR16 0.000 -7.916 -5.835 -1.724
2AH H27 H H 0.000 -7.122 -6.560 -1.854
2AH C26 C CR16 0.000 -7.863 -4.932 -0.678
2AH H26 H H 0.000 -7.028 -4.950 0.011
2AH C2 C C 0.000 -8.138 -0.730 1.279
2AH O3 O O 0.000 -7.117 -0.627 1.926
2AH N4 N NH1 0.000 -9.207 0.031 1.585
2AH H4 H H 0.000 -10.058 -0.055 1.047
2AH C5 C CH1 0.000 -9.137 0.982 2.696
2AH H5 H H 0.000 -8.503 0.582 3.500
2AH C13 C CH1 0.000 -10.553 1.286 3.232
2AH H13 H H 0.000 -10.783 0.660 4.106
2AH O14 O OH1 0.000 -11.533 1.106 2.207
2AH H14 H H 0.000 -12.410 1.301 2.563
2AH C12 C CH2 0.000 -10.442 2.771 3.637
2AH H121 H H 0.000 -10.159 2.881 4.685
2AH H122 H H 0.000 -11.376 3.307 3.455
2AH C11 C CR6 0.000 -9.352 3.341 2.755
2AH C6 C CR6 0.000 -8.599 2.313 2.217
2AH C10 C CR16 0.000 -9.039 4.656 2.451
2AH H10 H H 0.000 -9.626 5.462 2.874
2AH C9 C CR16 0.000 -7.982 4.942 1.610
2AH H9 H H 0.000 -7.741 5.971 1.374
2AH C8 C CR16 0.000 -7.232 3.914 1.071
2AH H8 H H 0.000 -6.402 4.137 0.411
2AH C7 C CR16 0.000 -7.541 2.603 1.373
2AH H7 H H 0.000 -6.954 1.798 0.948
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
2AH O55 n/a C54 START
2AH C54 O55 N51 .
2AH O56 C54 C91 .
2AH C91 O56 H911 .
2AH H913 C91 . .
2AH H912 C91 . .
2AH H911 C91 . .
2AH N51 C54 C47 .
2AH H51 N51 . .
2AH C47 N51 C45 .
2AH H47 C47 . .
2AH C48 C47 C49 .
2AH C92 C48 H921 .
2AH H923 C92 . .
2AH H922 C92 . .
2AH H921 C92 . .
2AH C50 C48 H501 .
2AH H503 C50 . .
2AH H502 C50 . .
2AH H501 C50 . .
2AH C49 C48 H491 .
2AH H493 C49 . .
2AH H492 C49 . .
2AH H491 C49 . .
2AH C45 C47 N43 .
2AH O46 C45 . .
2AH N43 C45 N42 .
2AH H43 N43 . .
2AH N42 N43 C41 .
2AH C44 N42 C78 .
2AH H441 C44 . .
2AH H442 C44 . .
2AH C78 C44 C82 .
2AH C82 C78 C83 .
2AH H82 C82 . .
2AH C83 C82 C81 .
2AH H83 C83 . .
2AH C81 C83 C80 .
2AH C96 C81 N97 .
2AH C95 C96 C94 .
2AH H95 C95 . .
2AH C94 C95 H94 .
2AH H94 C94 . .
2AH N97 C96 C98 .
2AH C98 N97 C93 .
2AH H98 C98 . .
2AH C93 C98 H93 .
2AH H93 C93 . .
2AH C80 C81 C79 .
2AH H80 C80 . .
2AH C79 C80 H79 .
2AH H79 C79 . .
2AH C41 N42 C1 .
2AH H411 C41 . .
2AH H412 C41 . .
2AH C1 C41 C2 .
2AH O36 C1 H36 .
2AH H36 O36 . .
2AH C24 C1 C25 .
2AH H241 C24 . .
2AH H242 C24 . .
2AH C25 C24 C30 .
2AH C30 C25 C29 .
2AH H30 C30 . .
2AH C29 C30 C28 .
2AH H29 C29 . .
2AH C28 C29 C27 .
2AH H28 C28 . .
2AH C27 C28 C26 .
2AH H27 C27 . .
2AH C26 C27 H26 .
2AH H26 C26 . .
2AH C2 C1 N4 .
2AH O3 C2 . .
2AH N4 C2 C5 .
2AH H4 N4 . .
2AH C5 N4 C13 .
2AH H5 C5 . .
2AH C13 C5 C12 .
2AH H13 C13 . .
2AH O14 C13 H14 .
2AH H14 O14 . .
2AH C12 C13 C11 .
2AH H121 C12 . .
2AH H122 C12 . .
2AH C11 C12 C10 .
2AH C6 C11 . .
2AH C10 C11 C9 .
2AH H10 C10 . .
2AH C9 C10 C8 .
2AH H9 C9 . .
2AH C8 C9 C7 .
2AH H8 C8 . .
2AH C7 C8 H7 .
2AH H7 C7 . END
2AH C5 C6 . ADD
2AH C6 C7 . ADD
2AH C25 C26 . ADD
2AH C78 C79 . ADD
2AH C93 C94 . 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
2AH C2 C1 single 1.507 0.020
2AH C24 C1 single 1.524 0.020
2AH O36 C1 single 1.432 0.020
2AH C1 C41 single 1.524 0.020
2AH O3 C2 double 1.220 0.020
2AH N4 C2 single 1.330 0.020
2AH C5 N4 single 1.450 0.020
2AH H4 N4 single 1.010 0.020
2AH C5 C6 single 1.480 0.020
2AH C13 C5 single 1.524 0.020
2AH H5 C5 single 1.099 0.020
2AH C6 C7 double 1.390 0.020
2AH C6 C11 single 1.487 0.020
2AH C7 C8 single 1.390 0.020
2AH H7 C7 single 1.083 0.020
2AH C8 C9 double 1.390 0.020
2AH H8 C8 single 1.083 0.020
2AH C9 C10 single 1.390 0.020
2AH H9 C9 single 1.083 0.020
2AH C10 C11 double 1.390 0.020
2AH H10 C10 single 1.083 0.020
2AH C11 C12 single 1.511 0.020
2AH C12 C13 single 1.524 0.020
2AH H121 C12 single 1.092 0.020
2AH H122 C12 single 1.092 0.020
2AH O14 C13 single 1.432 0.020
2AH H13 C13 single 1.099 0.020
2AH H14 O14 single 0.967 0.020
2AH C25 C24 single 1.511 0.020
2AH H241 C24 single 1.092 0.020
2AH H242 C24 single 1.092 0.020
2AH C25 C26 double 1.390 0.020
2AH C30 C25 single 1.390 0.020
2AH C26 C27 single 1.390 0.020
2AH H26 C26 single 1.083 0.020
2AH C27 C28 double 1.390 0.020
2AH H27 C27 single 1.083 0.020
2AH C28 C29 single 1.390 0.020
2AH H28 C28 single 1.083 0.020
2AH C29 C30 double 1.390 0.020
2AH H29 C29 single 1.083 0.020
2AH H30 C30 single 1.083 0.020
2AH H36 O36 single 0.967 0.020
2AH C41 N42 single 1.469 0.020
2AH H411 C41 single 1.092 0.020
2AH H412 C41 single 1.092 0.020
2AH N42 N43 single 1.410 0.020
2AH C44 N42 single 1.469 0.020
2AH N43 C45 single 1.330 0.020
2AH H43 N43 single 1.010 0.020
2AH C78 C44 single 1.511 0.020
2AH H441 C44 single 1.092 0.020
2AH H442 C44 single 1.092 0.020
2AH O46 C45 double 1.220 0.020
2AH C45 C47 single 1.500 0.020
2AH C48 C47 single 1.524 0.020
2AH C47 N51 single 1.450 0.020
2AH H47 C47 single 1.099 0.020
2AH C49 C48 single 1.524 0.020
2AH C50 C48 single 1.524 0.020
2AH C92 C48 single 1.524 0.020
2AH H491 C49 single 1.059 0.020
2AH H492 C49 single 1.059 0.020
2AH H493 C49 single 1.059 0.020
2AH H501 C50 single 1.059 0.020
2AH H502 C50 single 1.059 0.020
2AH H503 C50 single 1.059 0.020
2AH N51 C54 single 1.330 0.020
2AH H51 N51 single 1.010 0.020
2AH C54 O55 double 1.220 0.020
2AH O56 C54 single 1.454 0.020
2AH C91 O56 single 1.426 0.020
2AH C78 C79 double 1.390 0.020
2AH C82 C78 single 1.390 0.020
2AH C79 C80 single 1.390 0.020
2AH H79 C79 single 1.083 0.020
2AH C80 C81 double 1.390 0.020
2AH H80 C80 single 1.083 0.020
2AH C81 C83 single 1.390 0.020
2AH C96 C81 single 1.487 0.020
2AH C83 C82 double 1.390 0.020
2AH H82 C82 single 1.083 0.020
2AH H83 C83 single 1.083 0.020
2AH H911 C91 single 1.059 0.020
2AH H912 C91 single 1.059 0.020
2AH H913 C91 single 1.059 0.020
2AH H921 C92 single 1.059 0.020
2AH H922 C92 single 1.059 0.020
2AH H923 C92 single 1.059 0.020
2AH C93 C94 double 1.390 0.020
2AH C93 C98 single 1.390 0.020
2AH H93 C93 single 1.083 0.020
2AH C94 C95 single 1.390 0.020
2AH H94 C94 single 1.083 0.020
2AH C95 C96 double 1.390 0.020
2AH H95 C95 single 1.083 0.020
2AH N97 C96 single 1.350 0.020
2AH C98 N97 double 1.337 0.020
2AH H98 C98 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
2AH O55 C54 O56 119.000 3.000
2AH O55 C54 N51 123.000 3.000
2AH O56 C54 N51 118.000 3.000
2AH C54 O56 C91 120.000 3.000
2AH O56 C91 H913 109.470 3.000
2AH O56 C91 H912 109.470 3.000
2AH O56 C91 H911 109.470 3.000
2AH H913 C91 H912 109.470 3.000
2AH H913 C91 H911 109.470 3.000
2AH H912 C91 H911 109.470 3.000
2AH C54 N51 H51 120.000 3.000
2AH C54 N51 C47 121.500 3.000
2AH H51 N51 C47 118.500 3.000
2AH N51 C47 H47 108.550 3.000
2AH N51 C47 C48 110.000 3.000
2AH N51 C47 C45 111.600 3.000
2AH H47 C47 C48 108.340 3.000
2AH H47 C47 C45 108.810 3.000
2AH C48 C47 C45 109.470 3.000
2AH C47 C48 C92 111.000 3.000
2AH C47 C48 C50 111.000 3.000
2AH C47 C48 C49 111.000 3.000
2AH C92 C48 C50 111.000 3.000
2AH C92 C48 C49 111.000 3.000
2AH C50 C48 C49 111.000 3.000
2AH C48 C92 H923 109.470 3.000
2AH C48 C92 H922 109.470 3.000
2AH C48 C92 H921 109.470 3.000
2AH H923 C92 H922 109.470 3.000
2AH H923 C92 H921 109.470 3.000
2AH H922 C92 H921 109.470 3.000
2AH C48 C50 H503 109.470 3.000
2AH C48 C50 H502 109.470 3.000
2AH C48 C50 H501 109.470 3.000
2AH H503 C50 H502 109.470 3.000
2AH H503 C50 H501 109.470 3.000
2AH H502 C50 H501 109.470 3.000
2AH C48 C49 H493 109.470 3.000
2AH C48 C49 H492 109.470 3.000
2AH C48 C49 H491 109.470 3.000
2AH H493 C49 H492 109.470 3.000
2AH H493 C49 H491 109.470 3.000
2AH H492 C49 H491 109.470 3.000
2AH C47 C45 O46 120.500 3.000
2AH C47 C45 N43 116.500 3.000
2AH O46 C45 N43 123.000 3.000
2AH C45 N43 H43 120.000 3.000
2AH C45 N43 N42 120.000 3.000
2AH H43 N43 N42 120.000 3.000
2AH N43 N42 C44 109.500 3.000
2AH N43 N42 C41 109.500 3.000
2AH C44 N42 C41 109.470 3.000
2AH N42 C44 H441 109.470 3.000
2AH N42 C44 H442 109.470 3.000
2AH N42 C44 C78 109.500 3.000
2AH H441 C44 H442 107.900 3.000
2AH H441 C44 C78 109.470 3.000
2AH H442 C44 C78 109.470 3.000
2AH C44 C78 C82 120.000 3.000
2AH C44 C78 C79 120.000 3.000
2AH C82 C78 C79 120.000 3.000
2AH C78 C82 H82 120.000 3.000
2AH C78 C82 C83 120.000 3.000
2AH H82 C82 C83 120.000 3.000
2AH C82 C83 H83 120.000 3.000
2AH C82 C83 C81 120.000 3.000
2AH H83 C83 C81 120.000 3.000
2AH C83 C81 C96 120.000 3.000
2AH C83 C81 C80 120.000 3.000
2AH C96 C81 C80 120.000 3.000
2AH C81 C96 C95 120.000 3.000
2AH C81 C96 N97 120.000 3.000
2AH C95 C96 N97 120.000 3.000
2AH C96 C95 H95 120.000 3.000
2AH C96 C95 C94 120.000 3.000
2AH H95 C95 C94 120.000 3.000
2AH C95 C94 H94 120.000 3.000
2AH C95 C94 C93 120.000 3.000
2AH H94 C94 C93 120.000 3.000
2AH C96 N97 C98 120.000 3.000
2AH N97 C98 H98 120.000 3.000
2AH N97 C98 C93 120.000 3.000
2AH H98 C98 C93 120.000 3.000
2AH C98 C93 H93 120.000 3.000
2AH C98 C93 C94 120.000 3.000
2AH H93 C93 C94 120.000 3.000
2AH C81 C80 H80 120.000 3.000
2AH C81 C80 C79 120.000 3.000
2AH H80 C80 C79 120.000 3.000
2AH C80 C79 H79 120.000 3.000
2AH C80 C79 C78 120.000 3.000
2AH H79 C79 C78 120.000 3.000
2AH N42 C41 H411 109.470 3.000
2AH N42 C41 H412 109.470 3.000
2AH N42 C41 C1 109.500 3.000
2AH H411 C41 H412 107.900 3.000
2AH H411 C41 C1 109.470 3.000
2AH H412 C41 C1 109.470 3.000
2AH C41 C1 O36 109.470 3.000
2AH C41 C1 C24 111.000 3.000
2AH C41 C1 C2 109.470 3.000
2AH O36 C1 C24 109.470 3.000
2AH O36 C1 C2 109.470 3.000
2AH C24 C1 C2 109.470 3.000
2AH C1 O36 H36 109.470 3.000
2AH C1 C24 H241 109.470 3.000
2AH C1 C24 H242 109.470 3.000
2AH C1 C24 C25 109.470 3.000
2AH H241 C24 H242 107.900 3.000
2AH H241 C24 C25 109.470 3.000
2AH H242 C24 C25 109.470 3.000
2AH C24 C25 C30 120.000 3.000
2AH C24 C25 C26 120.000 3.000
2AH C30 C25 C26 120.000 3.000
2AH C25 C30 H30 120.000 3.000
2AH C25 C30 C29 120.000 3.000
2AH H30 C30 C29 120.000 3.000
2AH C30 C29 H29 120.000 3.000
2AH C30 C29 C28 120.000 3.000
2AH H29 C29 C28 120.000 3.000
2AH C29 C28 H28 120.000 3.000
2AH C29 C28 C27 120.000 3.000
2AH H28 C28 C27 120.000 3.000
2AH C28 C27 H27 120.000 3.000
2AH C28 C27 C26 120.000 3.000
2AH H27 C27 C26 120.000 3.000
2AH C27 C26 H26 120.000 3.000
2AH C27 C26 C25 120.000 3.000
2AH H26 C26 C25 120.000 3.000
2AH C1 C2 O3 120.500 3.000
2AH C1 C2 N4 116.500 3.000
2AH O3 C2 N4 123.000 3.000
2AH C2 N4 H4 120.000 3.000
2AH C2 N4 C5 121.500 3.000
2AH H4 N4 C5 118.500 3.000
2AH N4 C5 H5 108.550 3.000
2AH N4 C5 C13 110.000 3.000
2AH N4 C5 C6 109.470 3.000
2AH H5 C5 C13 108.340 3.000
2AH H5 C5 C6 109.470 3.000
2AH C13 C5 C6 109.470 3.000
2AH C5 C13 H13 108.340 3.000
2AH C5 C13 O14 109.470 3.000
2AH C5 C13 C12 111.000 3.000
2AH H13 C13 O14 109.470 3.000
2AH H13 C13 C12 108.340 3.000
2AH O14 C13 C12 109.470 3.000
2AH C13 O14 H14 109.470 3.000
2AH C13 C12 H121 109.470 3.000
2AH C13 C12 H122 109.470 3.000
2AH C13 C12 C11 109.470 3.000
2AH H121 C12 H122 107.900 3.000
2AH H121 C12 C11 109.470 3.000
2AH H122 C12 C11 109.470 3.000
2AH C12 C11 C6 120.000 3.000
2AH C12 C11 C10 120.000 3.000
2AH C6 C11 C10 120.000 3.000
2AH C11 C6 C5 120.000 3.000
2AH C11 C6 C7 120.000 3.000
2AH C5 C6 C7 120.000 3.000
2AH C11 C10 H10 120.000 3.000
2AH C11 C10 C9 120.000 3.000
2AH H10 C10 C9 120.000 3.000
2AH C10 C9 H9 120.000 3.000
2AH C10 C9 C8 120.000 3.000
2AH H9 C9 C8 120.000 3.000
2AH C9 C8 H8 120.000 3.000
2AH C9 C8 C7 120.000 3.000
2AH H8 C8 C7 120.000 3.000
2AH C8 C7 H7 120.000 3.000
2AH C8 C7 C6 120.000 3.000
2AH H7 C7 C6 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
2AH var_1 O55 C54 O56 C91 -0.009 20.000 1
2AH var_2 C54 O56 C91 H911 60.018 20.000 1
2AH CONST_1 O55 C54 N51 C47 0.000 0.000 0
2AH var_3 C54 N51 C47 C45 -155.023 20.000 3
2AH var_4 N51 C47 C48 C49 61.202 20.000 1
2AH var_5 C47 C48 C92 H921 59.993 20.000 1
2AH var_6 C47 C48 C50 H501 54.224 20.000 1
2AH var_7 C47 C48 C49 H491 56.666 20.000 1
2AH var_8 N51 C47 C45 N43 149.881 20.000 3
2AH CONST_2 C47 C45 N43 N42 180.000 0.000 0
2AH var_9 C45 N43 N42 C41 -119.281 20.000 1
2AH var_10 N43 N42 C44 C78 -69.716 20.000 1
2AH var_11 N42 C44 C78 C82 -86.429 20.000 2
2AH CONST_3 C44 C78 C79 C80 180.000 0.000 0
2AH CONST_4 C44 C78 C82 C83 180.000 0.000 0
2AH CONST_5 C78 C82 C83 C81 0.000 0.000 0
2AH CONST_6 C82 C83 C81 C80 0.000 0.000 0
2AH CONST_7 C83 C81 C96 N97 180.000 0.000 0
2AH CONST_8 C81 C96 C95 C94 180.000 0.000 0
2AH CONST_9 C96 C95 C94 C93 0.000 0.000 0
2AH CONST_10 C81 C96 N97 C98 180.000 0.000 0
2AH CONST_11 C96 N97 C98 C93 0.000 0.000 0
2AH CONST_12 N97 C98 C93 C94 0.000 0.000 0
2AH CONST_13 C98 C93 C94 C95 0.000 0.000 0
2AH CONST_14 C83 C81 C80 C79 0.000 0.000 0
2AH CONST_15 C81 C80 C79 C78 0.000 0.000 0
2AH var_12 N43 N42 C41 C1 154.076 20.000 1
2AH var_13 N42 C41 C1 C2 -53.807 20.000 1
2AH var_14 C41 C1 O36 H36 -85.899 20.000 1
2AH var_15 C41 C1 C24 C25 -59.398 20.000 1
2AH var_16 C1 C24 C25 C30 -84.706 20.000 2
2AH CONST_16 C24 C25 C26 C27 180.000 0.000 0
2AH CONST_17 C24 C25 C30 C29 180.000 0.000 0
2AH CONST_18 C25 C30 C29 C28 0.000 0.000 0
2AH CONST_19 C30 C29 C28 C27 0.000 0.000 0
2AH CONST_20 C29 C28 C27 C26 0.000 0.000 0
2AH CONST_21 C28 C27 C26 C25 0.000 0.000 0
2AH var_17 C41 C1 C2 N4 154.985 20.000 1
2AH CONST_22 C1 C2 N4 C5 180.000 0.000 0
2AH var_18 C2 N4 C5 C13 -156.370 20.000 3
2AH var_19 N4 C5 C6 C11 150.000 20.000 1
2AH var_20 N4 C5 C13 C12 -150.000 20.000 3
2AH var_21 C5 C13 O14 H14 179.991 20.000 1
2AH var_22 C5 C13 C12 C11 30.000 20.000 3
2AH var_23 C13 C12 C11 C10 150.000 20.000 2
2AH CONST_23 C12 C11 C6 C5 0.000 0.000 0
2AH CONST_24 C11 C6 C7 C8 0.000 0.000 0
2AH CONST_25 C12 C11 C10 C9 180.000 0.000 0
2AH CONST_26 C11 C10 C9 C8 0.000 0.000 0
2AH CONST_27 C10 C9 C8 C7 0.000 0.000 0
2AH CONST_28 C9 C8 C7 C6 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
2AH chir_01 C1 C2 C24 O36 negativ
2AH chir_02 C5 N4 C6 C13 negativ
2AH chir_03 C13 C5 C12 O14 negativ
2AH chir_04 N42 C41 N43 C44 negativ
2AH chir_05 C47 C45 C48 N51 positiv
2AH chir_06 C48 C47 C49 C50 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
2AH plan-1 C2 0.020
2AH plan-1 C1 0.020
2AH plan-1 O3 0.020
2AH plan-1 N4 0.020
2AH plan-1 H4 0.020
2AH plan-2 N4 0.020
2AH plan-2 C2 0.020
2AH plan-2 C5 0.020
2AH plan-2 H4 0.020
2AH plan-3 C6 0.020
2AH plan-3 C5 0.020
2AH plan-3 C7 0.020
2AH plan-3 C11 0.020
2AH plan-3 C8 0.020
2AH plan-3 C9 0.020
2AH plan-3 C10 0.020
2AH plan-3 H7 0.020
2AH plan-3 H8 0.020
2AH plan-3 H9 0.020
2AH plan-3 H10 0.020
2AH plan-3 C12 0.020
2AH plan-4 C25 0.020
2AH plan-4 C24 0.020
2AH plan-4 C26 0.020
2AH plan-4 C30 0.020
2AH plan-4 C27 0.020
2AH plan-4 C28 0.020
2AH plan-4 C29 0.020
2AH plan-4 H26 0.020
2AH plan-4 H27 0.020
2AH plan-4 H28 0.020
2AH plan-4 H29 0.020
2AH plan-4 H30 0.020
2AH plan-5 N43 0.020
2AH plan-5 N42 0.020
2AH plan-5 C45 0.020
2AH plan-5 H43 0.020
2AH plan-6 C45 0.020
2AH plan-6 N43 0.020
2AH plan-6 O46 0.020
2AH plan-6 C47 0.020
2AH plan-6 H43 0.020
2AH plan-7 N51 0.020
2AH plan-7 C47 0.020
2AH plan-7 C54 0.020
2AH plan-7 H51 0.020
2AH plan-8 C54 0.020
2AH plan-8 N51 0.020
2AH plan-8 O55 0.020
2AH plan-8 O56 0.020
2AH plan-8 H51 0.020
2AH plan-9 C78 0.020
2AH plan-9 C44 0.020
2AH plan-9 C79 0.020
2AH plan-9 C82 0.020
2AH plan-9 C80 0.020
2AH plan-9 C81 0.020
2AH plan-9 C83 0.020
2AH plan-9 H79 0.020
2AH plan-9 H80 0.020
2AH plan-9 C96 0.020
2AH plan-9 H82 0.020
2AH plan-9 H83 0.020
2AH plan-10 C93 0.020
2AH plan-10 C94 0.020
2AH plan-10 C98 0.020
2AH plan-10 H93 0.020
2AH plan-10 C95 0.020
2AH plan-10 C96 0.020
2AH plan-10 N97 0.020
2AH plan-10 H94 0.020
2AH plan-10 H95 0.020
2AH plan-10 C81 0.020
2AH plan-10 H98 0.020
# ------------------------------------------------------
|
