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
|
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
2NH 2NH 'N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYL' non-polymer 109 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NH
#
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
2NH OT2 O OC -0.500 0.000 0.000 0.000
2NH C24 C C 0.000 0.319 -0.844 0.867
2NH OT1 O OC -0.500 1.231 -0.588 1.684
2NH CA5 C CH1 0.000 -0.396 -2.170 0.928
2NH HA5 H H 0.000 -0.408 -2.532 1.965
2NH CB5 C CH2 0.000 0.332 -3.182 0.042
2NH HB51 H H 0.000 1.358 -3.304 0.397
2NH HB52 H H 0.000 0.345 -2.821 -0.988
2NH CG C CH2 0.000 -0.393 -4.527 0.103
2NH HG1 H H 0.000 -1.419 -4.402 -0.250
2NH HG2 H H 0.000 -0.406 -4.886 1.135
2NH SD S S2 0.000 0.469 -5.729 -0.947
2NH CE C CH3 0.000 -0.580 -7.185 -0.688
2NH HE3 H H 0.000 -0.592 -7.446 0.342
2NH HE2 H H 0.000 -1.574 -6.978 -1.002
2NH HE1 H H 0.000 -0.206 -8.007 -1.248
2NH N4 N NH1 0.000 -1.771 -2.004 0.452
2NH HN4 H H 0.000 -1.984 -2.125 -0.528
2NH C22 C C 0.000 -2.752 -1.691 1.321
2NH O23 O O 0.000 -2.496 -1.546 2.497
2NH CA4 C CH1 0.000 -4.167 -1.521 0.831
2NH HA4 H H 0.000 -4.510 -2.458 0.370
2NH CB4 C CH1 0.000 -4.217 -0.396 -0.204
2NH HB4 H H 0.000 -3.564 -0.647 -1.051
2NH CG3 C CH3 0.000 -5.654 -0.223 -0.701
2NH HG33 H H 0.000 -5.689 0.557 -1.418
2NH HG32 H H 0.000 -5.986 -1.125 -1.146
2NH HG31 H H 0.000 -6.285 0.020 0.114
2NH CG4 C CH2 0.000 -3.740 0.909 0.438
2NH HG41 H H 0.000 -2.715 0.785 0.794
2NH HG42 H H 0.000 -4.388 1.158 1.280
2NH CD1 C CH3 0.000 -3.790 2.035 -0.598
2NH HD13 H H 0.000 -3.161 1.795 -1.417
2NH HD12 H H 0.000 -4.784 2.158 -0.944
2NH HD11 H H 0.000 -3.459 2.941 -0.156
2NH N3 N NH1 0.000 -5.038 -1.185 1.959
2NH HN3 H H 0.000 -4.668 -0.672 2.747
2NH C19 C C 0.000 -6.333 -1.558 1.947
2NH O20 O O 0.000 -6.794 -2.111 0.973
2NH CA3 C CH1 0.000 -7.206 -1.290 3.145
2NH HA3 H H 0.000 -6.902 -0.344 3.616
2NH CB3 C CH1 0.000 -7.056 -2.432 4.152
2NH HB3 H H 0.000 -7.762 -2.283 4.982
2NH CG2 C CH3 0.000 -5.626 -2.448 4.696
2NH HG23 H H 0.000 -5.444 -1.558 5.242
2NH HG22 H H 0.000 -5.499 -3.284 5.333
2NH HG21 H H 0.000 -4.941 -2.512 3.890
2NH CG1 C CH3 0.000 -7.354 -3.764 3.461
2NH HG13 H H 0.000 -8.344 -3.754 3.084
2NH HG12 H H 0.000 -6.675 -3.908 2.661
2NH HG11 H H 0.000 -7.251 -4.555 4.158
2NH N2 N NH1 0.000 -8.604 -1.195 2.719
2NH HN2 H H 0.000 -8.924 -1.719 1.917
2NH C17 C C 0.000 -9.464 -0.410 3.397
2NH O18 O O 0.000 -9.081 0.219 4.360
2NH CA2 C CH1 0.000 -10.902 -0.313 2.958
2NH HA2 H H 0.000 -11.205 -1.259 2.488
2NH N N NH1 0.000 -11.752 -0.052 4.123
2NH HN H H 0.000 -12.481 -0.705 4.373
2NH C15 C C 0.000 -11.561 1.058 4.860
2NH O16 O O 0.000 -10.686 1.842 4.560
2NH CA C CH3 0.000 -12.434 1.327 6.058
2NH HA3A H H 0.000 -13.446 1.395 5.751
2NH HA2A H H 0.000 -12.331 0.537 6.757
2NH HA1 H H 0.000 -12.142 2.238 6.513
2NH CB2 C CH2 0.000 -11.053 0.828 1.951
2NH HB21 H H 0.000 -10.419 0.633 1.084
2NH HB22 H H 0.000 -10.749 1.767 2.419
2NH SG S S2 0.000 -12.784 0.945 1.423
2NH C C CH2 0.000 -12.668 2.339 0.269
2NH H1 H H 0.000 -11.974 2.087 -0.536
2NH H2A H H 0.000 -12.305 3.221 0.799
2NH C2 C C1 0.000 -14.029 2.624 -0.311
2NH H2 H H 0.000 -14.521 1.885 -0.921
2NH C1 C C 0.000 -14.614 3.772 -0.074
2NH C4 C CH3 0.000 -13.858 4.874 0.621
2NH H43 H H 0.000 -13.894 5.755 0.032
2NH H42 H H 0.000 -14.297 5.065 1.566
2NH H41 H H 0.000 -12.848 4.582 0.754
2NH C3 C CH2 0.000 -16.044 3.990 -0.498
2NH H31 H H 0.000 -16.256 3.392 -1.387
2NH H32 H H 0.000 -16.199 5.047 -0.726
2NH C5 C CH2 0.000 -16.981 3.570 0.636
2NH H51 H H 0.000 -16.768 4.168 1.524
2NH H52 H H 0.000 -16.825 2.513 0.864
2NH C7 C C1 0.000 -18.411 3.788 0.213
2NH H7 H H 0.000 -18.720 4.747 -0.169
2NH C6 C C 0.000 -19.279 2.812 0.308
2NH C8 C CH3 0.000 -18.897 1.530 1.001
2NH H83 H H 0.000 -19.605 1.311 1.758
2NH H82 H H 0.000 -18.880 0.738 0.297
2NH H81 H H 0.000 -17.937 1.634 1.436
2NH C9 C CH2 0.000 -20.659 2.972 -0.274
2NH H91 H H 0.000 -20.948 4.024 -0.240
2NH H92 H H 0.000 -21.370 2.382 0.308
2NH C10 C CH2 0.000 -20.659 2.487 -1.726
2NH H101 H H 0.000 -20.368 1.435 -1.758
2NH H102 H H 0.000 -19.948 3.078 -2.306
2NH C11 C C1 0.000 -22.040 2.646 -2.308
2NH H11 H H 0.000 -22.893 2.239 -1.792
2NH C12 C C 0.000 -22.202 3.280 -3.443
2NH C14 C CH3 0.000 -21.001 3.691 -4.257
2NH H143 H H 0.000 -21.014 3.186 -5.188
2NH H142 H H 0.000 -21.026 4.737 -4.423
2NH H141 H H 0.000 -20.115 3.439 -3.733
2NH C13 C CH3 0.000 -23.590 3.600 -3.935
2NH H133 H H 0.000 -24.136 2.702 -4.064
2NH H132 H H 0.000 -24.084 4.214 -3.227
2NH H131 H H 0.000 -23.529 4.111 -4.862
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
2NH OT2 n/a C24 START
2NH C24 OT2 CA5 .
2NH OT1 C24 . .
2NH CA5 C24 N4 .
2NH HA5 CA5 . .
2NH CB5 CA5 CG .
2NH HB51 CB5 . .
2NH HB52 CB5 . .
2NH CG CB5 SD .
2NH HG1 CG . .
2NH HG2 CG . .
2NH SD CG CE .
2NH CE SD HE1 .
2NH HE3 CE . .
2NH HE2 CE . .
2NH HE1 CE . .
2NH N4 CA5 C22 .
2NH HN4 N4 . .
2NH C22 N4 CA4 .
2NH O23 C22 . .
2NH CA4 C22 N3 .
2NH HA4 CA4 . .
2NH CB4 CA4 CG4 .
2NH HB4 CB4 . .
2NH CG3 CB4 HG31 .
2NH HG33 CG3 . .
2NH HG32 CG3 . .
2NH HG31 CG3 . .
2NH CG4 CB4 CD1 .
2NH HG41 CG4 . .
2NH HG42 CG4 . .
2NH CD1 CG4 HD11 .
2NH HD13 CD1 . .
2NH HD12 CD1 . .
2NH HD11 CD1 . .
2NH N3 CA4 C19 .
2NH HN3 N3 . .
2NH C19 N3 CA3 .
2NH O20 C19 . .
2NH CA3 C19 N2 .
2NH HA3 CA3 . .
2NH CB3 CA3 CG1 .
2NH HB3 CB3 . .
2NH CG2 CB3 HG21 .
2NH HG23 CG2 . .
2NH HG22 CG2 . .
2NH HG21 CG2 . .
2NH CG1 CB3 HG11 .
2NH HG13 CG1 . .
2NH HG12 CG1 . .
2NH HG11 CG1 . .
2NH N2 CA3 C17 .
2NH HN2 N2 . .
2NH C17 N2 CA2 .
2NH O18 C17 . .
2NH CA2 C17 CB2 .
2NH HA2 CA2 . .
2NH N CA2 C15 .
2NH HN N . .
2NH C15 N CA .
2NH O16 C15 . .
2NH CA C15 HA1 .
2NH HA3A CA . .
2NH HA2A CA . .
2NH HA1 CA . .
2NH CB2 CA2 SG .
2NH HB21 CB2 . .
2NH HB22 CB2 . .
2NH SG CB2 C .
2NH C SG C2 .
2NH H1 C . .
2NH H2A C . .
2NH C2 C C1 .
2NH H2 C2 . .
2NH C1 C2 C3 .
2NH C4 C1 H41 .
2NH H43 C4 . .
2NH H42 C4 . .
2NH H41 C4 . .
2NH C3 C1 C5 .
2NH H31 C3 . .
2NH H32 C3 . .
2NH C5 C3 C7 .
2NH H51 C5 . .
2NH H52 C5 . .
2NH C7 C5 C6 .
2NH H7 C7 . .
2NH C6 C7 C9 .
2NH C8 C6 H81 .
2NH H83 C8 . .
2NH H82 C8 . .
2NH H81 C8 . .
2NH C9 C6 C10 .
2NH H91 C9 . .
2NH H92 C9 . .
2NH C10 C9 C11 .
2NH H101 C10 . .
2NH H102 C10 . .
2NH C11 C10 C12 .
2NH H11 C11 . .
2NH C12 C11 C13 .
2NH C14 C12 H141 .
2NH H143 C14 . .
2NH H142 C14 . .
2NH H141 C14 . .
2NH C13 C12 H131 .
2NH H133 C13 . .
2NH H132 C13 . .
2NH H131 C13 . END
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
2NH CD1 CG4 single 1.513 0.020
2NH HD11 CD1 single 1.059 0.020
2NH HD12 CD1 single 1.059 0.020
2NH HD13 CD1 single 1.059 0.020
2NH CG4 CB4 single 1.524 0.020
2NH HG41 CG4 single 1.092 0.020
2NH HG42 CG4 single 1.092 0.020
2NH CG3 CB4 single 1.524 0.020
2NH CB4 CA4 single 1.524 0.020
2NH HB4 CB4 single 1.099 0.020
2NH HG31 CG3 single 1.059 0.020
2NH HG32 CG3 single 1.059 0.020
2NH HG33 CG3 single 1.059 0.020
2NH N3 CA4 single 1.450 0.020
2NH CA4 C22 single 1.500 0.020
2NH HA4 CA4 single 1.099 0.020
2NH C19 N3 single 1.330 0.020
2NH HN3 N3 single 1.010 0.020
2NH O20 C19 double 1.220 0.020
2NH CA3 C19 single 1.500 0.020
2NH N2 CA3 single 1.450 0.020
2NH CB3 CA3 single 1.524 0.020
2NH HA3 CA3 single 1.099 0.020
2NH C17 N2 single 1.330 0.020
2NH HN2 N2 single 1.010 0.020
2NH O18 C17 double 1.220 0.020
2NH CA2 C17 single 1.500 0.020
2NH CB2 CA2 single 1.524 0.020
2NH N CA2 single 1.450 0.020
2NH HA2 CA2 single 1.099 0.020
2NH SG CB2 single 1.762 0.020
2NH HB21 CB2 single 1.092 0.020
2NH HB22 CB2 single 1.092 0.020
2NH C SG single 1.762 0.020
2NH C2 C single 1.510 0.020
2NH H1 C single 1.092 0.020
2NH H2A C single 1.092 0.020
2NH C1 C2 double 1.340 0.020
2NH H2 C2 single 1.077 0.020
2NH C4 C1 single 1.500 0.020
2NH C3 C1 single 1.510 0.020
2NH H41 C4 single 1.059 0.020
2NH H42 C4 single 1.059 0.020
2NH H43 C4 single 1.059 0.020
2NH C5 C3 single 1.524 0.020
2NH H31 C3 single 1.092 0.020
2NH H32 C3 single 1.092 0.020
2NH C7 C5 single 1.510 0.020
2NH H51 C5 single 1.092 0.020
2NH H52 C5 single 1.092 0.020
2NH C6 C7 double 1.340 0.020
2NH H7 C7 single 1.077 0.020
2NH C8 C6 single 1.500 0.020
2NH C9 C6 single 1.510 0.020
2NH H81 C8 single 1.059 0.020
2NH H82 C8 single 1.059 0.020
2NH H83 C8 single 1.059 0.020
2NH C10 C9 single 1.524 0.020
2NH H91 C9 single 1.092 0.020
2NH H92 C9 single 1.092 0.020
2NH C11 C10 single 1.510 0.020
2NH H101 C10 single 1.092 0.020
2NH H102 C10 single 1.092 0.020
2NH C12 C11 double 1.340 0.020
2NH H11 C11 single 1.077 0.020
2NH C13 C12 single 1.500 0.020
2NH C14 C12 single 1.500 0.020
2NH H131 C13 single 1.059 0.020
2NH H132 C13 single 1.059 0.020
2NH H133 C13 single 1.059 0.020
2NH H141 C14 single 1.059 0.020
2NH H142 C14 single 1.059 0.020
2NH H143 C14 single 1.059 0.020
2NH C15 N single 1.330 0.020
2NH HN N single 1.010 0.020
2NH CA C15 single 1.500 0.020
2NH O16 C15 double 1.220 0.020
2NH HA1 CA single 1.059 0.020
2NH HA2A CA single 1.059 0.020
2NH HA3A CA single 1.059 0.020
2NH CG1 CB3 single 1.524 0.020
2NH CG2 CB3 single 1.524 0.020
2NH HB3 CB3 single 1.099 0.020
2NH HG11 CG1 single 1.059 0.020
2NH HG12 CG1 single 1.059 0.020
2NH HG13 CG1 single 1.059 0.020
2NH HG21 CG2 single 1.059 0.020
2NH HG22 CG2 single 1.059 0.020
2NH HG23 CG2 single 1.059 0.020
2NH O23 C22 double 1.220 0.020
2NH C22 N4 single 1.330 0.020
2NH N4 CA5 single 1.450 0.020
2NH HN4 N4 single 1.010 0.020
2NH CB5 CA5 single 1.524 0.020
2NH CA5 C24 single 1.500 0.020
2NH HA5 CA5 single 1.099 0.020
2NH CG CB5 single 1.524 0.020
2NH HB51 CB5 single 1.092 0.020
2NH HB52 CB5 single 1.092 0.020
2NH SD CG single 1.762 0.020
2NH HG1 CG single 1.092 0.020
2NH HG2 CG single 1.092 0.020
2NH CE SD single 1.762 0.020
2NH HE1 CE single 1.059 0.020
2NH HE2 CE single 1.059 0.020
2NH HE3 CE single 1.059 0.020
2NH OT1 C24 deloc 1.250 0.020
2NH C24 OT2 deloc 1.250 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
2NH OT2 C24 OT1 123.000 3.000
2NH OT2 C24 CA5 118.500 3.000
2NH OT1 C24 CA5 118.500 3.000
2NH C24 CA5 HA5 108.810 3.000
2NH C24 CA5 CB5 109.470 3.000
2NH C24 CA5 N4 111.600 3.000
2NH HA5 CA5 CB5 108.340 3.000
2NH HA5 CA5 N4 108.550 3.000
2NH CB5 CA5 N4 110.000 3.000
2NH CA5 CB5 HB51 109.470 3.000
2NH CA5 CB5 HB52 109.470 3.000
2NH CA5 CB5 CG 111.000 3.000
2NH HB51 CB5 HB52 107.900 3.000
2NH HB51 CB5 CG 109.470 3.000
2NH HB52 CB5 CG 109.470 3.000
2NH CB5 CG HG1 109.470 3.000
2NH CB5 CG HG2 109.470 3.000
2NH CB5 CG SD 109.500 3.000
2NH HG1 CG HG2 107.900 3.000
2NH HG1 CG SD 109.500 3.000
2NH HG2 CG SD 109.500 3.000
2NH CG SD CE 100.027 3.000
2NH SD CE HE3 109.500 3.000
2NH SD CE HE2 109.500 3.000
2NH SD CE HE1 109.500 3.000
2NH HE3 CE HE2 109.470 3.000
2NH HE3 CE HE1 109.470 3.000
2NH HE2 CE HE1 109.470 3.000
2NH CA5 N4 HN4 118.500 3.000
2NH CA5 N4 C22 121.500 3.000
2NH HN4 N4 C22 120.000 3.000
2NH N4 C22 O23 123.000 3.000
2NH N4 C22 CA4 116.500 3.000
2NH O23 C22 CA4 120.500 3.000
2NH C22 CA4 HA4 108.810 3.000
2NH C22 CA4 CB4 109.470 3.000
2NH C22 CA4 N3 111.600 3.000
2NH HA4 CA4 CB4 108.340 3.000
2NH HA4 CA4 N3 108.550 3.000
2NH CB4 CA4 N3 110.000 3.000
2NH CA4 CB4 HB4 108.340 3.000
2NH CA4 CB4 CG3 111.000 3.000
2NH CA4 CB4 CG4 111.000 3.000
2NH HB4 CB4 CG3 108.340 3.000
2NH HB4 CB4 CG4 108.340 3.000
2NH CG3 CB4 CG4 111.000 3.000
2NH CB4 CG3 HG33 109.470 3.000
2NH CB4 CG3 HG32 109.470 3.000
2NH CB4 CG3 HG31 109.470 3.000
2NH HG33 CG3 HG32 109.470 3.000
2NH HG33 CG3 HG31 109.470 3.000
2NH HG32 CG3 HG31 109.470 3.000
2NH CB4 CG4 HG41 109.470 3.000
2NH CB4 CG4 HG42 109.470 3.000
2NH CB4 CG4 CD1 111.000 3.000
2NH HG41 CG4 HG42 107.900 3.000
2NH HG41 CG4 CD1 109.470 3.000
2NH HG42 CG4 CD1 109.470 3.000
2NH CG4 CD1 HD13 109.470 3.000
2NH CG4 CD1 HD12 109.470 3.000
2NH CG4 CD1 HD11 109.470 3.000
2NH HD13 CD1 HD12 109.470 3.000
2NH HD13 CD1 HD11 109.470 3.000
2NH HD12 CD1 HD11 109.470 3.000
2NH CA4 N3 HN3 118.500 3.000
2NH CA4 N3 C19 121.500 3.000
2NH HN3 N3 C19 120.000 3.000
2NH N3 C19 O20 123.000 3.000
2NH N3 C19 CA3 116.500 3.000
2NH O20 C19 CA3 120.500 3.000
2NH C19 CA3 HA3 108.810 3.000
2NH C19 CA3 CB3 109.470 3.000
2NH C19 CA3 N2 111.600 3.000
2NH HA3 CA3 CB3 108.340 3.000
2NH HA3 CA3 N2 108.550 3.000
2NH CB3 CA3 N2 110.000 3.000
2NH CA3 CB3 HB3 108.340 3.000
2NH CA3 CB3 CG2 111.000 3.000
2NH CA3 CB3 CG1 111.000 3.000
2NH HB3 CB3 CG2 108.340 3.000
2NH HB3 CB3 CG1 108.340 3.000
2NH CG2 CB3 CG1 111.000 3.000
2NH CB3 CG2 HG23 109.470 3.000
2NH CB3 CG2 HG22 109.470 3.000
2NH CB3 CG2 HG21 109.470 3.000
2NH HG23 CG2 HG22 109.470 3.000
2NH HG23 CG2 HG21 109.470 3.000
2NH HG22 CG2 HG21 109.470 3.000
2NH CB3 CG1 HG13 109.470 3.000
2NH CB3 CG1 HG12 109.470 3.000
2NH CB3 CG1 HG11 109.470 3.000
2NH HG13 CG1 HG12 109.470 3.000
2NH HG13 CG1 HG11 109.470 3.000
2NH HG12 CG1 HG11 109.470 3.000
2NH CA3 N2 HN2 118.500 3.000
2NH CA3 N2 C17 121.500 3.000
2NH HN2 N2 C17 120.000 3.000
2NH N2 C17 O18 123.000 3.000
2NH N2 C17 CA2 116.500 3.000
2NH O18 C17 CA2 120.500 3.000
2NH C17 CA2 HA2 108.810 3.000
2NH C17 CA2 N 111.600 3.000
2NH C17 CA2 CB2 109.470 3.000
2NH HA2 CA2 N 108.550 3.000
2NH HA2 CA2 CB2 108.340 3.000
2NH N CA2 CB2 110.000 3.000
2NH CA2 N HN 118.500 3.000
2NH CA2 N C15 121.500 3.000
2NH HN N C15 120.000 3.000
2NH N C15 O16 123.000 3.000
2NH N C15 CA 116.500 3.000
2NH O16 C15 CA 123.000 3.000
2NH C15 CA HA3A 109.470 3.000
2NH C15 CA HA2A 109.470 3.000
2NH C15 CA HA1 109.470 3.000
2NH HA3A CA HA2A 109.470 3.000
2NH HA3A CA HA1 109.470 3.000
2NH HA2A CA HA1 109.470 3.000
2NH CA2 CB2 HB21 109.470 3.000
2NH CA2 CB2 HB22 109.470 3.000
2NH CA2 CB2 SG 109.500 3.000
2NH HB21 CB2 HB22 107.900 3.000
2NH HB21 CB2 SG 109.500 3.000
2NH HB22 CB2 SG 109.500 3.000
2NH CB2 SG C 100.023 3.000
2NH SG C H1 109.500 3.000
2NH SG C H2A 109.500 3.000
2NH SG C C2 109.500 3.000
2NH H1 C H2A 107.900 3.000
2NH H1 C C2 109.470 3.000
2NH H2A C C2 109.470 3.000
2NH C C2 H2 120.000 3.000
2NH C C2 C1 120.500 3.000
2NH H2 C2 C1 120.000 3.000
2NH C2 C1 C4 120.000 3.000
2NH C2 C1 C3 120.000 3.000
2NH C4 C1 C3 120.000 3.000
2NH C1 C4 H43 109.470 3.000
2NH C1 C4 H42 109.470 3.000
2NH C1 C4 H41 109.470 3.000
2NH H43 C4 H42 109.470 3.000
2NH H43 C4 H41 109.470 3.000
2NH H42 C4 H41 109.470 3.000
2NH C1 C3 H31 109.470 3.000
2NH C1 C3 H32 109.470 3.000
2NH C1 C3 C5 109.470 3.000
2NH H31 C3 H32 107.900 3.000
2NH H31 C3 C5 109.470 3.000
2NH H32 C3 C5 109.470 3.000
2NH C3 C5 H51 109.470 3.000
2NH C3 C5 H52 109.470 3.000
2NH C3 C5 C7 109.470 3.000
2NH H51 C5 H52 107.900 3.000
2NH H51 C5 C7 109.470 3.000
2NH H52 C5 C7 109.470 3.000
2NH C5 C7 H7 120.000 3.000
2NH C5 C7 C6 120.500 3.000
2NH H7 C7 C6 120.000 3.000
2NH C7 C6 C8 120.000 3.000
2NH C7 C6 C9 120.000 3.000
2NH C8 C6 C9 120.000 3.000
2NH C6 C8 H83 109.470 3.000
2NH C6 C8 H82 109.470 3.000
2NH C6 C8 H81 109.470 3.000
2NH H83 C8 H82 109.470 3.000
2NH H83 C8 H81 109.470 3.000
2NH H82 C8 H81 109.470 3.000
2NH C6 C9 H91 109.470 3.000
2NH C6 C9 H92 109.470 3.000
2NH C6 C9 C10 109.470 3.000
2NH H91 C9 H92 107.900 3.000
2NH H91 C9 C10 109.470 3.000
2NH H92 C9 C10 109.470 3.000
2NH C9 C10 H101 109.470 3.000
2NH C9 C10 H102 109.470 3.000
2NH C9 C10 C11 109.470 3.000
2NH H101 C10 H102 107.900 3.000
2NH H101 C10 C11 109.470 3.000
2NH H102 C10 C11 109.470 3.000
2NH C10 C11 H11 120.000 3.000
2NH C10 C11 C12 120.500 3.000
2NH H11 C11 C12 120.000 3.000
2NH C11 C12 C14 120.000 3.000
2NH C11 C12 C13 120.000 3.000
2NH C14 C12 C13 120.000 3.000
2NH C12 C14 H143 109.470 3.000
2NH C12 C14 H142 109.470 3.000
2NH C12 C14 H141 109.470 3.000
2NH H143 C14 H142 109.470 3.000
2NH H143 C14 H141 109.470 3.000
2NH H142 C14 H141 109.470 3.000
2NH C12 C13 H133 109.470 3.000
2NH C12 C13 H132 109.470 3.000
2NH C12 C13 H131 109.470 3.000
2NH H133 C13 H132 109.470 3.000
2NH H133 C13 H131 109.470 3.000
2NH H132 C13 H131 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
2NH var_1 OT2 C24 CA5 N4 -29.993 20.000 3
2NH var_2 C24 CA5 CB5 CG -179.988 20.000 3
2NH var_3 CA5 CB5 CG SD 179.983 20.000 3
2NH var_4 CB5 CG SD CE 179.996 20.000 1
2NH var_5 CG SD CE HE1 -179.974 20.000 1
2NH var_6 C24 CA5 N4 C22 -90.026 20.000 3
2NH CONST_1 CA5 N4 C22 CA4 180.000 0.000 0
2NH var_7 N4 C22 CA4 N3 -179.973 20.000 3
2NH var_8 C22 CA4 CB4 CG4 -59.976 20.000 3
2NH var_9 CA4 CB4 CG3 HG31 60.008 20.000 3
2NH var_10 CA4 CB4 CG4 CD1 179.982 20.000 3
2NH var_11 CB4 CG4 CD1 HD11 179.994 20.000 3
2NH var_12 C22 CA4 N3 C19 -149.981 20.000 3
2NH CONST_2 CA4 N3 C19 CA3 180.000 0.000 0
2NH var_13 N3 C19 CA3 N2 154.208 20.000 3
2NH var_14 C19 CA3 CB3 CG1 -54.764 20.000 3
2NH var_15 CA3 CB3 CG2 HG21 -55.491 20.000 3
2NH var_16 CA3 CB3 CG1 HG11 179.998 20.000 3
2NH var_17 C19 CA3 N2 C17 -150.007 20.000 3
2NH CONST_3 CA3 N2 C17 CA2 180.000 0.000 0
2NH var_18 N2 C17 CA2 CB2 -90.004 20.000 3
2NH var_19 C17 CA2 N C15 59.957 20.000 3
2NH CONST_4 CA2 N C15 CA 180.000 0.000 0
2NH var_20 N C15 CA HA1 -179.962 20.000 1
2NH var_21 C17 CA2 CB2 SG -179.968 20.000 3
2NH var_22 CA2 CB2 SG C 179.997 20.000 1
2NH var_23 CB2 SG C C2 179.985 20.000 1
2NH var_24 SG C C2 C1 116.382 20.000 1
2NH CONST_5 C C2 C1 C3 -171.896 0.000 0
2NH var_25 C2 C1 C4 H41 5.637 20.000 1
2NH var_26 C2 C1 C3 C5 90.023 20.000 3
2NH var_27 C1 C3 C5 C7 180.000 20.000 3
2NH var_28 C3 C5 C7 C6 127.609 20.000 1
2NH CONST_6 C5 C7 C6 C9 -172.240 0.000 0
2NH var_29 C7 C6 C8 H81 6.114 20.000 1
2NH var_30 C7 C6 C9 C10 90.022 20.000 3
2NH var_31 C6 C9 C10 C11 179.962 20.000 3
2NH var_32 C9 C10 C11 C12 127.930 20.000 1
2NH CONST_7 C10 C11 C12 C13 -171.874 0.000 0
2NH var_33 C11 C12 C14 H141 -3.409 20.000 1
2NH var_34 C11 C12 C13 H131 -179.981 20.000 1
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
2NH chir_01 CB4 CG4 CG3 CA4 positiv
2NH chir_02 CA4 CB4 N3 C22 positiv
2NH chir_03 CA3 C19 N2 CB3 negativ
2NH chir_04 CA2 C17 CB2 N positiv
2NH chir_05 CB3 CA3 CG1 CG2 negativ
2NH chir_06 CA5 N4 CB5 C24 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
2NH plan-1 N3 0.020
2NH plan-1 CA4 0.020
2NH plan-1 C19 0.020
2NH plan-1 HN3 0.020
2NH plan-2 C19 0.020
2NH plan-2 N3 0.020
2NH plan-2 O20 0.020
2NH plan-2 CA3 0.020
2NH plan-2 HN3 0.020
2NH plan-3 N2 0.020
2NH plan-3 CA3 0.020
2NH plan-3 C17 0.020
2NH plan-3 HN2 0.020
2NH plan-4 C17 0.020
2NH plan-4 N2 0.020
2NH plan-4 O18 0.020
2NH plan-4 CA2 0.020
2NH plan-4 HN2 0.020
2NH plan-5 C2 0.020
2NH plan-5 C 0.020
2NH plan-5 C1 0.020
2NH plan-5 H2 0.020
2NH plan-5 C4 0.020
2NH plan-5 C3 0.020
2NH plan-6 C7 0.020
2NH plan-6 C5 0.020
2NH plan-6 C6 0.020
2NH plan-6 H7 0.020
2NH plan-6 C8 0.020
2NH plan-6 C9 0.020
2NH plan-7 C11 0.020
2NH plan-7 C10 0.020
2NH plan-7 C12 0.020
2NH plan-7 H11 0.020
2NH plan-7 C13 0.020
2NH plan-7 C14 0.020
2NH plan-8 N 0.020
2NH plan-8 CA2 0.020
2NH plan-8 C15 0.020
2NH plan-8 HN 0.020
2NH plan-9 C15 0.020
2NH plan-9 N 0.020
2NH plan-9 CA 0.020
2NH plan-9 O16 0.020
2NH plan-9 HN 0.020
2NH plan-10 C22 0.020
2NH plan-10 CA4 0.020
2NH plan-10 O23 0.020
2NH plan-10 N4 0.020
2NH plan-10 HN4 0.020
2NH plan-11 N4 0.020
2NH plan-11 C22 0.020
2NH plan-11 CA5 0.020
2NH plan-11 HN4 0.020
2NH plan-12 C24 0.020
2NH plan-12 CA5 0.020
2NH plan-12 OT1 0.020
2NH plan-12 OT2 0.020
# ------------------------------------------------------
|
