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
720
721
722
723
724
725
726
727
|
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
25A 25A '5'-O-MONOPHOSPHORYLADENYLYL(2'->5')A' non-polymer 101 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25A
#
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
25A OMP O OP -0.500 0.000 0.000 0.000
25A P2 P P 0.000 -0.020 0.786 -1.257
25A OLP O OP -0.500 -0.337 2.202 -0.950
25A "OP'" O O2 0.000 1.424 0.700 -1.966
25A "CP'" C CH2 0.000 2.384 1.133 -1.000
25A H251 H H 0.000 2.341 0.479 -0.127
25A H252 H H 0.000 2.160 2.158 -0.698
25A "CO'" C CH1 0.000 3.784 1.076 -1.614
25A "H24'" H H 0.000 3.995 0.065 -1.991
25A "CN'" C CH1 0.000 4.847 1.495 -0.574
25A "H23'" H H 0.000 4.398 2.135 0.199
25A "ON'" O OH1 0.000 5.449 0.341 0.018
25A H4 H H 0.000 6.111 0.620 0.666
25A "CM'" C CH1 0.000 5.888 2.288 -1.398
25A "H22'" H H 0.000 5.957 3.323 -1.035
25A "OM'" O OH1 0.000 7.166 1.651 -1.337
25A H5 H H 0.000 7.470 1.627 -0.420
25A "CL'" C CH1 0.000 5.328 2.258 -2.836
25A "H21'" H H 0.000 5.777 1.430 -3.403
25A N29 N NR5 0.000 5.580 3.534 -3.510
25A C24 C CR56 0.000 6.716 3.878 -4.196
25A N23 N NRD6 0.000 7.865 3.270 -4.475
25A C22 C CR16 0.000 8.794 3.881 -5.179
25A H22 H H 0.000 9.719 3.357 -5.389
25A N21 N NRD6 0.000 8.641 5.109 -5.641
25A C26 C CR6 0.000 7.527 5.796 -5.412
25A N26 N NH2 0.000 7.375 7.083 -5.900
25A H262 H H 0.000 6.521 7.603 -5.724
25A H261 H H 0.000 8.115 7.521 -6.439
25A C25 C CR56 0.000 6.508 5.188 -4.660
25A N27 N NRD5 0.000 5.274 5.565 -4.247
25A C28 C CR15 0.000 4.729 4.596 -3.569
25A H28 H H 0.000 3.745 4.630 -3.118
25A "OO'" O O2 0.000 3.908 2.045 -2.678
25A "OC'" O O2 0.000 -1.140 0.187 -2.247
25A "CC'" C CH1 0.000 -2.371 0.181 -1.521
25A "H12'" H H 0.000 -2.227 0.565 -0.502
25A "CB'" C CH1 0.000 -3.458 0.995 -2.269
25A "H11'" H H 0.000 -3.364 0.858 -3.355
25A N19 N NR5 0.000 -3.377 2.416 -1.919
25A C14 C CR56 0.000 -2.617 3.365 -2.554
25A N13 N NRD6 0.000 -1.789 3.364 -3.593
25A C12 C CR16 0.000 -1.196 4.474 -3.978
25A H12 H H 0.000 -0.524 4.437 -4.827
25A N11 N NRD6 0.000 -1.389 5.630 -3.371
25A C16 C CR6 0.000 -2.205 5.730 -2.326
25A N16 N NH2 0.000 -2.401 6.946 -1.694
25A H162 H H 0.000 -1.923 7.780 -2.021
25A H161 H H 0.000 -3.024 7.018 -0.896
25A C15 C CR56 0.000 -2.862 4.572 -1.875
25A N17 N NRD5 0.000 -3.735 4.299 -0.876
25A C18 C CR15 0.000 -4.038 3.034 -0.900
25A H18 H H 0.000 -4.716 2.545 -0.211
25A "OE'" O O2 0.000 -4.695 0.423 -1.790
25A "CD'" C CH1 0.000 -2.989 -1.238 -1.494
25A "H13'" H H 0.000 -2.810 -1.716 -0.521
25A "OD'" O OH1 0.000 -2.453 -2.038 -2.550
25A H1 H H 0.000 -2.849 -2.919 -2.517
25A "CE'" C CH1 0.000 -4.496 -0.998 -1.706
25A "H14'" H H 0.000 -4.822 -1.477 -2.640
25A "CF'" C CH2 0.000 -5.286 -1.568 -0.526
25A H151 H H 0.000 -5.033 -1.015 0.381
25A H152 H H 0.000 -5.030 -2.621 -0.392
25A "OF'" O O2 0.000 -6.685 -1.445 -0.786
25A P1 P P 0.000 -7.451 -2.061 0.490
25A OBP O OP -0.500 -7.168 -1.230 1.685
25A OCP O OP -0.500 -6.978 -3.447 0.728
25A "O2'" O O2 0.000 -9.036 -2.076 0.209
25A "C2'" C CH1 0.000 -9.646 -2.738 1.320
25A "H2'" H H 0.000 -8.889 -3.063 2.046
25A "C3'" C CH1 0.000 -10.506 -3.934 0.845
25A "H3'" H H 0.000 -9.974 -4.881 1.013
25A "O3'" O OH1 0.000 -10.845 -3.790 -0.536
25A H2 H H 0.000 -11.382 -4.544 -0.816
25A "C4'" C CH1 0.000 -11.771 -3.863 1.724
25A "H4'" H H 0.000 -12.655 -3.692 1.094
25A "C5'" C CH2 0.000 -11.933 -5.167 2.506
25A "H5'1" H H 0.000 -11.103 -5.276 3.207
25A "H5'2" H H 0.000 -11.935 -6.010 1.812
25A "O5'" O O2 0.000 -13.167 -5.139 3.228
25A P P P 0.000 -13.272 -6.533 4.025
25A O3P O OP -0.666 -13.130 -7.682 3.051
25A O2P O OP -0.666 -14.616 -6.620 4.714
25A O1P O OP -0.666 -12.169 -6.609 5.058
25A "C1'" C CH1 0.000 -10.701 -1.825 1.994
25A "H1'" H H 0.000 -11.236 -1.230 1.241
25A "O4'" O O2 0.000 -11.598 -2.762 2.632
25A N9 N NR5 0.000 -10.075 -0.952 2.990
25A C4 C CR56 0.000 -9.546 0.292 2.760
25A C5 C CR56 0.000 -9.063 0.743 4.001
25A N7 N NRD5 0.000 -9.311 -0.234 4.905
25A C8 C CR15 0.000 -9.904 -1.231 4.313
25A H8 H H 0.000 -10.216 -2.146 4.801
25A N3 N NRD6 0.000 -9.428 1.080 1.696
25A C2 C CR16 0.000 -8.860 2.263 1.797
25A H3 H H 0.000 -8.776 2.878 0.910
25A N1 N NRD6 0.000 -8.388 2.727 2.939
25A C6 C CR6 0.000 -8.465 2.013 4.058
25A N6 N NH2 0.000 -7.966 2.509 5.250
25A HN62 H H 0.000 -7.534 3.427 5.286
25A HN61 H H 0.000 -8.027 1.960 6.102
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
25A OMP n/a P2 START
25A P2 OMP "OC'" .
25A OLP P2 . .
25A "OP'" P2 "CP'" .
25A "CP'" "OP'" "CO'" .
25A H251 "CP'" . .
25A H252 "CP'" . .
25A "CO'" "CP'" "CN'" .
25A "H24'" "CO'" . .
25A "CN'" "CO'" "CM'" .
25A "H23'" "CN'" . .
25A "ON'" "CN'" H4 .
25A H4 "ON'" . .
25A "CM'" "CN'" "CL'" .
25A "H22'" "CM'" . .
25A "OM'" "CM'" H5 .
25A H5 "OM'" . .
25A "CL'" "CM'" "OO'" .
25A "H21'" "CL'" . .
25A N29 "CL'" C24 .
25A C24 N29 N23 .
25A N23 C24 C22 .
25A C22 N23 N21 .
25A H22 C22 . .
25A N21 C22 C26 .
25A C26 N21 C25 .
25A N26 C26 H261 .
25A H262 N26 . .
25A H261 N26 . .
25A C25 C26 N27 .
25A N27 C25 C28 .
25A C28 N27 H28 .
25A H28 C28 . .
25A "OO'" "CL'" . .
25A "OC'" P2 "CC'" .
25A "CC'" "OC'" "CD'" .
25A "H12'" "CC'" . .
25A "CB'" "CC'" "OE'" .
25A "H11'" "CB'" . .
25A N19 "CB'" C14 .
25A C14 N19 N13 .
25A N13 C14 C12 .
25A C12 N13 N11 .
25A H12 C12 . .
25A N11 C12 C16 .
25A C16 N11 C15 .
25A N16 C16 H161 .
25A H162 N16 . .
25A H161 N16 . .
25A C15 C16 N17 .
25A N17 C15 C18 .
25A C18 N17 H18 .
25A H18 C18 . .
25A "OE'" "CB'" . .
25A "CD'" "CC'" "CE'" .
25A "H13'" "CD'" . .
25A "OD'" "CD'" H1 .
25A H1 "OD'" . .
25A "CE'" "CD'" "CF'" .
25A "H14'" "CE'" . .
25A "CF'" "CE'" "OF'" .
25A H151 "CF'" . .
25A H152 "CF'" . .
25A "OF'" "CF'" P1 .
25A P1 "OF'" "O2'" .
25A OBP P1 . .
25A OCP P1 . .
25A "O2'" P1 "C2'" .
25A "C2'" "O2'" "C1'" .
25A "H2'" "C2'" . .
25A "C3'" "C2'" "C4'" .
25A "H3'" "C3'" . .
25A "O3'" "C3'" H2 .
25A H2 "O3'" . .
25A "C4'" "C3'" "C5'" .
25A "H4'" "C4'" . .
25A "C5'" "C4'" "O5'" .
25A "H5'1" "C5'" . .
25A "H5'2" "C5'" . .
25A "O5'" "C5'" P .
25A P "O5'" O1P .
25A O3P P . .
25A O2P P . .
25A O1P P . .
25A "C1'" "C2'" N9 .
25A "H1'" "C1'" . .
25A "O4'" "C1'" . .
25A N9 "C1'" C4 .
25A C4 N9 N3 .
25A C5 C4 N7 .
25A N7 C5 C8 .
25A C8 N7 H8 .
25A H8 C8 . .
25A N3 C4 C2 .
25A C2 N3 N1 .
25A H3 C2 . .
25A N1 C2 C6 .
25A C6 N1 N6 .
25A N6 C6 HN61 .
25A HN62 N6 . .
25A HN61 N6 . END
25A "C4'" "O4'" . ADD
25A N9 C8 . ADD
25A C5 C6 . ADD
25A "CE'" "OE'" . ADD
25A N19 C18 . ADD
25A C15 C14 . ADD
25A "CO'" "OO'" . ADD
25A N29 C28 . ADD
25A C25 C24 . 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
25A O1P P deloc 1.510 0.020
25A O2P P deloc 1.510 0.020
25A O3P P deloc 1.510 0.020
25A P "O5'" single 1.610 0.020
25A "O5'" "C5'" single 1.426 0.020
25A "C5'" "C4'" single 1.524 0.020
25A "H5'1" "C5'" single 1.092 0.020
25A "H5'2" "C5'" single 1.092 0.020
25A "C4'" "O4'" single 1.426 0.020
25A "C4'" "C3'" single 1.524 0.020
25A "H4'" "C4'" single 1.099 0.020
25A "O4'" "C1'" single 1.426 0.020
25A "C1'" "C2'" single 1.524 0.020
25A N9 "C1'" single 1.485 0.020
25A "H1'" "C1'" single 1.099 0.020
25A "C2'" "O2'" single 1.426 0.020
25A "C3'" "C2'" single 1.524 0.020
25A "H2'" "C2'" single 1.099 0.020
25A "O2'" P1 single 1.610 0.020
25A "O3'" "C3'" single 1.432 0.020
25A "H3'" "C3'" single 1.099 0.020
25A H2 "O3'" single 0.967 0.020
25A N9 C8 single 1.337 0.020
25A C4 N9 single 1.337 0.020
25A C8 N7 double 1.350 0.020
25A H8 C8 single 1.083 0.020
25A N7 C5 single 1.350 0.020
25A C5 C6 single 1.490 0.020
25A C5 C4 double 1.490 0.020
25A N6 C6 single 1.355 0.020
25A C6 N1 double 1.350 0.020
25A HN61 N6 single 1.010 0.020
25A HN62 N6 single 1.010 0.020
25A N3 C4 single 1.355 0.020
25A C2 N3 double 1.337 0.020
25A N1 C2 single 1.337 0.020
25A H3 C2 single 1.083 0.020
25A OBP P1 deloc 1.510 0.020
25A OCP P1 deloc 1.510 0.020
25A P1 "OF'" single 1.610 0.020
25A "OF'" "CF'" single 1.426 0.020
25A "CF'" "CE'" single 1.524 0.020
25A H151 "CF'" single 1.092 0.020
25A H152 "CF'" single 1.092 0.020
25A "CE'" "OE'" single 1.426 0.020
25A "CE'" "CD'" single 1.524 0.020
25A "H14'" "CE'" single 1.099 0.020
25A "OE'" "CB'" single 1.426 0.020
25A N19 "CB'" single 1.485 0.020
25A "CB'" "CC'" single 1.524 0.020
25A "H11'" "CB'" single 1.099 0.020
25A N19 C18 single 1.337 0.020
25A C14 N19 single 1.337 0.020
25A C18 N17 double 1.350 0.020
25A H18 C18 single 1.083 0.020
25A N17 C15 single 1.350 0.020
25A C15 C14 double 1.490 0.020
25A C15 C16 single 1.490 0.020
25A N13 C14 single 1.355 0.020
25A C12 N13 double 1.337 0.020
25A N11 C12 single 1.337 0.020
25A H12 C12 single 1.083 0.020
25A C16 N11 double 1.350 0.020
25A N16 C16 single 1.355 0.020
25A H161 N16 single 1.010 0.020
25A H162 N16 single 1.010 0.020
25A "CC'" "OC'" single 1.426 0.020
25A "CD'" "CC'" single 1.524 0.020
25A "H12'" "CC'" single 1.099 0.020
25A "OC'" P2 single 1.610 0.020
25A "OD'" "CD'" single 1.432 0.020
25A "H13'" "CD'" single 1.099 0.020
25A H1 "OD'" single 0.967 0.020
25A OLP P2 deloc 1.510 0.020
25A P2 OMP deloc 1.510 0.020
25A "OP'" P2 single 1.610 0.020
25A "CP'" "OP'" single 1.426 0.020
25A "CO'" "CP'" single 1.524 0.020
25A H251 "CP'" single 1.092 0.020
25A H252 "CP'" single 1.092 0.020
25A "CO'" "OO'" single 1.426 0.020
25A "CN'" "CO'" single 1.524 0.020
25A "H24'" "CO'" single 1.099 0.020
25A "OO'" "CL'" single 1.426 0.020
25A N29 "CL'" single 1.485 0.020
25A "CL'" "CM'" single 1.524 0.020
25A "H21'" "CL'" single 1.099 0.020
25A N29 C28 single 1.337 0.020
25A C24 N29 single 1.337 0.020
25A C28 N27 double 1.350 0.020
25A H28 C28 single 1.083 0.020
25A N27 C25 single 1.350 0.020
25A C25 C24 double 1.490 0.020
25A C25 C26 single 1.490 0.020
25A N23 C24 single 1.355 0.020
25A C22 N23 double 1.337 0.020
25A N21 C22 single 1.337 0.020
25A H22 C22 single 1.083 0.020
25A C26 N21 double 1.350 0.020
25A N26 C26 single 1.355 0.020
25A H261 N26 single 1.010 0.020
25A H262 N26 single 1.010 0.020
25A "OM'" "CM'" single 1.432 0.020
25A "CM'" "CN'" single 1.524 0.020
25A "H22'" "CM'" single 1.099 0.020
25A H5 "OM'" single 0.967 0.020
25A "ON'" "CN'" single 1.432 0.020
25A "H23'" "CN'" single 1.099 0.020
25A H4 "ON'" single 0.967 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
25A OMP P2 OLP 119.900 3.000
25A OMP P2 "OP'" 108.200 3.000
25A OMP P2 "OC'" 108.200 3.000
25A OLP P2 "OP'" 108.200 3.000
25A OLP P2 "OC'" 108.200 3.000
25A "OP'" P2 "OC'" 102.600 3.000
25A P2 "OP'" "CP'" 120.500 3.000
25A "OP'" "CP'" H251 109.470 3.000
25A "OP'" "CP'" H252 109.470 3.000
25A "OP'" "CP'" "CO'" 109.470 3.000
25A H251 "CP'" H252 107.900 3.000
25A H251 "CP'" "CO'" 109.470 3.000
25A H252 "CP'" "CO'" 109.470 3.000
25A "CP'" "CO'" "H24'" 108.340 3.000
25A "CP'" "CO'" "CN'" 111.000 3.000
25A "CP'" "CO'" "OO'" 109.470 3.000
25A "H24'" "CO'" "CN'" 108.340 3.000
25A "H24'" "CO'" "OO'" 109.470 3.000
25A "CN'" "CO'" "OO'" 109.470 3.000
25A "CO'" "CN'" "H23'" 108.340 3.000
25A "CO'" "CN'" "ON'" 109.470 3.000
25A "CO'" "CN'" "CM'" 111.000 3.000
25A "H23'" "CN'" "ON'" 109.470 3.000
25A "H23'" "CN'" "CM'" 108.340 3.000
25A "ON'" "CN'" "CM'" 109.470 3.000
25A "CN'" "ON'" H4 109.470 3.000
25A "CN'" "CM'" "H22'" 108.340 3.000
25A "CN'" "CM'" "OM'" 109.470 3.000
25A "CN'" "CM'" "CL'" 111.000 3.000
25A "H22'" "CM'" "OM'" 109.470 3.000
25A "H22'" "CM'" "CL'" 108.340 3.000
25A "OM'" "CM'" "CL'" 109.470 3.000
25A "CM'" "OM'" H5 109.470 3.000
25A "CM'" "CL'" "H21'" 108.340 3.000
25A "CM'" "CL'" N29 109.470 3.000
25A "CM'" "CL'" "OO'" 109.470 3.000
25A "H21'" "CL'" N29 109.470 3.000
25A "H21'" "CL'" "OO'" 109.470 3.000
25A N29 "CL'" "OO'" 109.470 3.000
25A "CL'" N29 C24 126.000 3.000
25A "CL'" N29 C28 126.000 3.000
25A C24 N29 C28 108.000 3.000
25A N29 C24 N23 132.000 3.000
25A N29 C24 C25 108.000 3.000
25A N23 C24 C25 120.000 3.000
25A C24 N23 C22 120.000 3.000
25A N23 C22 H22 120.000 3.000
25A N23 C22 N21 120.000 3.000
25A H22 C22 N21 120.000 3.000
25A C22 N21 C26 120.000 3.000
25A N21 C26 N26 120.000 3.000
25A N21 C26 C25 120.000 3.000
25A N26 C26 C25 120.000 3.000
25A C26 N26 H262 120.000 3.000
25A C26 N26 H261 120.000 3.000
25A H262 N26 H261 120.000 3.000
25A C26 C25 N27 132.000 3.000
25A C26 C25 C24 120.000 3.000
25A N27 C25 C24 108.000 3.000
25A C25 N27 C28 108.000 3.000
25A N27 C28 H28 126.000 3.000
25A N27 C28 N29 108.000 3.000
25A H28 C28 N29 126.000 3.000
25A "CL'" "OO'" "CO'" 111.800 3.000
25A P2 "OC'" "CC'" 120.500 3.000
25A "OC'" "CC'" "H12'" 109.470 3.000
25A "OC'" "CC'" "CB'" 109.470 3.000
25A "OC'" "CC'" "CD'" 109.470 3.000
25A "H12'" "CC'" "CB'" 108.340 3.000
25A "H12'" "CC'" "CD'" 108.340 3.000
25A "CB'" "CC'" "CD'" 111.000 3.000
25A "CC'" "CB'" "H11'" 108.340 3.000
25A "CC'" "CB'" N19 109.470 3.000
25A "CC'" "CB'" "OE'" 109.470 3.000
25A "H11'" "CB'" N19 109.470 3.000
25A "H11'" "CB'" "OE'" 109.470 3.000
25A N19 "CB'" "OE'" 109.470 3.000
25A "CB'" N19 C14 126.000 3.000
25A "CB'" N19 C18 126.000 3.000
25A C14 N19 C18 108.000 3.000
25A N19 C14 N13 132.000 3.000
25A N19 C14 C15 108.000 3.000
25A N13 C14 C15 120.000 3.000
25A C14 N13 C12 120.000 3.000
25A N13 C12 H12 120.000 3.000
25A N13 C12 N11 120.000 3.000
25A H12 C12 N11 120.000 3.000
25A C12 N11 C16 120.000 3.000
25A N11 C16 N16 120.000 3.000
25A N11 C16 C15 120.000 3.000
25A N16 C16 C15 120.000 3.000
25A C16 N16 H162 120.000 3.000
25A C16 N16 H161 120.000 3.000
25A H162 N16 H161 120.000 3.000
25A C16 C15 N17 132.000 3.000
25A C16 C15 C14 120.000 3.000
25A N17 C15 C14 108.000 3.000
25A C15 N17 C18 108.000 3.000
25A N17 C18 H18 126.000 3.000
25A N17 C18 N19 108.000 3.000
25A H18 C18 N19 126.000 3.000
25A "CB'" "OE'" "CE'" 111.800 3.000
25A "CC'" "CD'" "H13'" 108.340 3.000
25A "CC'" "CD'" "OD'" 109.470 3.000
25A "CC'" "CD'" "CE'" 111.000 3.000
25A "H13'" "CD'" "OD'" 109.470 3.000
25A "H13'" "CD'" "CE'" 108.340 3.000
25A "OD'" "CD'" "CE'" 109.470 3.000
25A "CD'" "OD'" H1 109.470 3.000
25A "CD'" "CE'" "H14'" 108.340 3.000
25A "CD'" "CE'" "CF'" 111.000 3.000
25A "CD'" "CE'" "OE'" 109.470 3.000
25A "H14'" "CE'" "CF'" 108.340 3.000
25A "H14'" "CE'" "OE'" 109.470 3.000
25A "CF'" "CE'" "OE'" 109.470 3.000
25A "CE'" "CF'" H151 109.470 3.000
25A "CE'" "CF'" H152 109.470 3.000
25A "CE'" "CF'" "OF'" 109.470 3.000
25A H151 "CF'" H152 107.900 3.000
25A H151 "CF'" "OF'" 109.470 3.000
25A H152 "CF'" "OF'" 109.470 3.000
25A "CF'" "OF'" P1 120.500 3.000
25A "OF'" P1 OBP 108.200 3.000
25A "OF'" P1 OCP 108.200 3.000
25A "OF'" P1 "O2'" 102.600 3.000
25A OBP P1 OCP 119.900 3.000
25A OBP P1 "O2'" 108.200 3.000
25A OCP P1 "O2'" 108.200 3.000
25A P1 "O2'" "C2'" 120.500 3.000
25A "O2'" "C2'" "H2'" 109.470 3.000
25A "O2'" "C2'" "C3'" 109.470 3.000
25A "O2'" "C2'" "C1'" 109.470 3.000
25A "H2'" "C2'" "C3'" 108.340 3.000
25A "H2'" "C2'" "C1'" 108.340 3.000
25A "C3'" "C2'" "C1'" 111.000 3.000
25A "C2'" "C3'" "H3'" 108.340 3.000
25A "C2'" "C3'" "O3'" 109.470 3.000
25A "C2'" "C3'" "C4'" 111.000 3.000
25A "H3'" "C3'" "O3'" 109.470 3.000
25A "H3'" "C3'" "C4'" 108.340 3.000
25A "O3'" "C3'" "C4'" 109.470 3.000
25A "C3'" "O3'" H2 109.470 3.000
25A "C3'" "C4'" "H4'" 108.340 3.000
25A "C3'" "C4'" "C5'" 111.000 3.000
25A "C3'" "C4'" "O4'" 109.470 3.000
25A "H4'" "C4'" "C5'" 108.340 3.000
25A "H4'" "C4'" "O4'" 109.470 3.000
25A "C5'" "C4'" "O4'" 109.470 3.000
25A "C4'" "C5'" "H5'1" 109.470 3.000
25A "C4'" "C5'" "H5'2" 109.470 3.000
25A "C4'" "C5'" "O5'" 109.470 3.000
25A "H5'1" "C5'" "H5'2" 107.900 3.000
25A "H5'1" "C5'" "O5'" 109.470 3.000
25A "H5'2" "C5'" "O5'" 109.470 3.000
25A "C5'" "O5'" P 120.500 3.000
25A "O5'" P O3P 108.200 3.000
25A "O5'" P O2P 108.200 3.000
25A "O5'" P O1P 108.200 3.000
25A O3P P O2P 119.900 3.000
25A O3P P O1P 119.900 3.000
25A O2P P O1P 119.900 3.000
25A "C2'" "C1'" "H1'" 108.340 3.000
25A "C2'" "C1'" "O4'" 109.470 3.000
25A "C2'" "C1'" N9 109.470 3.000
25A "H1'" "C1'" "O4'" 109.470 3.000
25A "H1'" "C1'" N9 109.470 3.000
25A "O4'" "C1'" N9 109.470 3.000
25A "C1'" "O4'" "C4'" 111.800 3.000
25A "C1'" N9 C4 126.000 3.000
25A "C1'" N9 C8 126.000 3.000
25A C4 N9 C8 108.000 3.000
25A N9 C4 C5 108.000 3.000
25A N9 C4 N3 132.000 3.000
25A C5 C4 N3 120.000 3.000
25A C4 C5 N7 108.000 3.000
25A C4 C5 C6 120.000 3.000
25A N7 C5 C6 132.000 3.000
25A C5 N7 C8 108.000 3.000
25A N7 C8 H8 126.000 3.000
25A N7 C8 N9 108.000 3.000
25A H8 C8 N9 126.000 3.000
25A C4 N3 C2 120.000 3.000
25A N3 C2 H3 120.000 3.000
25A N3 C2 N1 120.000 3.000
25A H3 C2 N1 120.000 3.000
25A C2 N1 C6 120.000 3.000
25A N1 C6 N6 120.000 3.000
25A N1 C6 C5 120.000 3.000
25A N6 C6 C5 120.000 3.000
25A C6 N6 HN62 120.000 3.000
25A C6 N6 HN61 120.000 3.000
25A HN62 N6 HN61 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
25A var_1 OMP P2 "OP'" "CP'" -55.024 20.000 1
25A var_2 P2 "OP'" "CP'" "CO'" -179.956 20.000 1
25A var_3 "OP'" "CP'" "CO'" "CN'" -178.132 20.000 3
25A var_4 "CP'" "CO'" "OO'" "CL'" 150.000 20.000 1
25A var_5 "CP'" "CO'" "CN'" "CM'" -150.000 20.000 3
25A var_6 "CO'" "CN'" "ON'" H4 179.978 20.000 1
25A var_7 "CO'" "CN'" "CM'" "CL'" 0.000 20.000 3
25A var_8 "CN'" "CM'" "OM'" H5 -61.367 20.000 1
25A var_9 "CN'" "CM'" "CL'" "OO'" 30.000 20.000 3
25A var_10 "CM'" "CL'" N29 C24 86.514 20.000 1
25A CONST_1 "CL'" N29 C28 N27 180.000 0.000 0
25A CONST_2 "CL'" N29 C24 N23 0.000 0.000 0
25A CONST_3 N29 C24 N23 C22 180.000 0.000 0
25A CONST_4 C24 N23 C22 N21 0.000 0.000 0
25A CONST_5 N23 C22 N21 C26 0.000 0.000 0
25A CONST_6 C22 N21 C26 C25 0.000 0.000 0
25A CONST_7 N21 C26 N26 H261 -0.098 0.000 0
25A CONST_8 N21 C26 C25 N27 180.000 0.000 0
25A CONST_9 C26 C25 C24 N29 180.000 0.000 0
25A CONST_10 C26 C25 N27 C28 180.000 0.000 0
25A CONST_11 C25 N27 C28 N29 0.000 0.000 0
25A var_11 "CM'" "CL'" "OO'" "CO'" -30.000 20.000 1
25A var_12 OMP P2 "OC'" "CC'" 55.006 20.000 1
25A var_13 P2 "OC'" "CC'" "CD'" -124.356 20.000 1
25A var_14 "OC'" "CC'" "CB'" "OE'" 150.000 20.000 3
25A var_15 "CC'" "CB'" N19 C14 89.104 20.000 1
25A CONST_12 "CB'" N19 C18 N17 180.000 0.000 0
25A CONST_13 "CB'" N19 C14 N13 0.000 0.000 0
25A CONST_14 N19 C14 N13 C12 180.000 0.000 0
25A CONST_15 C14 N13 C12 N11 0.000 0.000 0
25A CONST_16 N13 C12 N11 C16 0.000 0.000 0
25A CONST_17 C12 N11 C16 C15 0.000 0.000 0
25A CONST_18 N11 C16 N16 H161 -179.973 0.000 0
25A CONST_19 N11 C16 C15 N17 180.000 0.000 0
25A CONST_20 C16 C15 C14 N19 180.000 0.000 0
25A CONST_21 C16 C15 N17 C18 180.000 0.000 0
25A CONST_22 C15 N17 C18 N19 0.000 0.000 0
25A var_16 "CC'" "CB'" "OE'" "CE'" -30.000 20.000 1
25A var_17 "OC'" "CC'" "CD'" "CE'" -150.000 20.000 3
25A var_18 "CC'" "CD'" "OD'" H1 179.950 20.000 1
25A var_19 "CC'" "CD'" "CE'" "CF'" -120.000 20.000 3
25A var_20 "CD'" "CE'" "OE'" "CB'" 30.000 20.000 1
25A var_21 "CD'" "CE'" "CF'" "OF'" -175.017 20.000 3
25A var_22 "CE'" "CF'" "OF'" P1 179.995 20.000 1
25A var_23 "CF'" "OF'" P1 "O2'" -174.982 20.000 1
25A var_24 "OF'" P1 "O2'" "C2'" 174.993 20.000 1
25A var_25 P1 "O2'" "C2'" "C1'" 122.920 20.000 1
25A var_26 "O2'" "C2'" "C3'" "C4'" -150.000 20.000 3
25A var_27 "C2'" "C3'" "O3'" H2 -179.991 20.000 1
25A var_28 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
25A var_29 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
25A var_30 "C3'" "C4'" "C5'" "O5'" -174.984 20.000 3
25A var_31 "C4'" "C5'" "O5'" P -179.960 20.000 1
25A var_32 "C5'" "O5'" P O1P 64.942 20.000 1
25A var_33 "O2'" "C2'" "C1'" N9 -90.000 20.000 3
25A var_34 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
25A var_35 "C2'" "C1'" N9 C4 89.104 20.000 1
25A CONST_23 "C1'" N9 C8 N7 180.000 0.000 0
25A CONST_24 "C1'" N9 C4 N3 0.000 0.000 0
25A CONST_25 N9 C4 C5 N7 0.000 0.000 0
25A CONST_26 C4 C5 C6 N1 0.000 0.000 0
25A CONST_27 C4 C5 N7 C8 0.000 0.000 0
25A CONST_28 C5 N7 C8 N9 0.000 0.000 0
25A CONST_29 N9 C4 N3 C2 180.000 0.000 0
25A CONST_30 C4 N3 C2 N1 0.000 0.000 0
25A CONST_31 N3 C2 N1 C6 0.000 0.000 0
25A CONST_32 C2 N1 C6 N6 180.000 0.000 0
25A CONST_33 N1 C6 N6 HN61 -179.982 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
25A chir_01 "C4'" "C5'" "O4'" "C3'" negativ
25A chir_02 "C1'" "O4'" "C2'" N9 positiv
25A chir_03 "C2'" "C1'" "O2'" "C3'" positiv
25A chir_04 "C3'" "C4'" "C2'" "O3'" positiv
25A chir_05 "CE'" "CF'" "OE'" "CD'" negativ
25A chir_06 "CB'" "OE'" N19 "CC'" negativ
25A chir_07 "CC'" "CB'" "OC'" "CD'" positiv
25A chir_08 "CD'" "CE'" "CC'" "OD'" positiv
25A chir_09 "CO'" "CP'" "OO'" "CN'" negativ
25A chir_10 "CL'" "OO'" N29 "CM'" negativ
25A chir_11 "CM'" "CL'" "OM'" "CN'" positiv
25A chir_12 "CN'" "CO'" "CM'" "ON'" 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
25A plan-1 N9 0.020
25A plan-1 "C1'" 0.020
25A plan-1 C8 0.020
25A plan-1 C4 0.020
25A plan-1 N7 0.020
25A plan-1 H8 0.020
25A plan-1 C5 0.020
25A plan-1 C6 0.020
25A plan-1 N3 0.020
25A plan-1 C2 0.020
25A plan-1 N1 0.020
25A plan-1 N6 0.020
25A plan-1 H3 0.020
25A plan-1 HN62 0.020
25A plan-1 HN61 0.020
25A plan-2 N6 0.020
25A plan-2 C6 0.020
25A plan-2 HN61 0.020
25A plan-2 HN62 0.020
25A plan-3 N19 0.020
25A plan-3 "CB'" 0.020
25A plan-3 C18 0.020
25A plan-3 C14 0.020
25A plan-3 N17 0.020
25A plan-3 H18 0.020
25A plan-3 C15 0.020
25A plan-3 C16 0.020
25A plan-3 N13 0.020
25A plan-3 C12 0.020
25A plan-3 N11 0.020
25A plan-3 H12 0.020
25A plan-3 N16 0.020
25A plan-3 H162 0.020
25A plan-3 H161 0.020
25A plan-4 N16 0.020
25A plan-4 C16 0.020
25A plan-4 H161 0.020
25A plan-4 H162 0.020
25A plan-5 N29 0.020
25A plan-5 "CL'" 0.020
25A plan-5 C28 0.020
25A plan-5 C24 0.020
25A plan-5 N27 0.020
25A plan-5 H28 0.020
25A plan-5 C25 0.020
25A plan-5 C26 0.020
25A plan-5 N23 0.020
25A plan-5 C22 0.020
25A plan-5 N21 0.020
25A plan-5 H22 0.020
25A plan-5 N26 0.020
25A plan-5 H262 0.020
25A plan-5 H261 0.020
25A plan-6 N26 0.020
25A plan-6 C26 0.020
25A plan-6 H261 0.020
25A plan-6 H262 0.020
# ------------------------------------------------------
|
