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
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
|
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
01K 01K '. ' non-polymer 113 64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_01K
#
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
01K O44 O OP -0.666 0.000 0.000 0.000
01K P43 P P 0.000 0.370 -1.061 1.014
01K O45 O OP -0.666 1.513 -0.563 1.870
01K O46 O OP -0.666 0.791 -2.322 0.293
01K O42 O O2 0.000 -0.903 -1.376 1.948
01K C41 C CH1 0.000 -2.176 -1.764 1.426
01K H41 H H 0.000 -2.131 -1.855 0.331
01K C47 C CH1 0.000 -2.638 -3.098 2.062
01K H47 H H 0.000 -3.178 -3.714 1.330
01K O48 O OH1 0.000 -1.530 -3.813 2.611
01K HO48 H H 0.000 -1.843 -4.640 3.002
01K C49 C CH1 0.000 -3.592 -2.609 3.182
01K H49 H H 0.000 -3.021 -2.305 4.071
01K N50 N NR5 0.000 -4.564 -3.651 3.523
01K C51 C CR15 0.000 -5.824 -3.775 3.020
01K H51 H H 0.000 -6.271 -3.107 2.294
01K N52 N NRD5 0.000 -6.411 -4.813 3.541
01K C53 C CR56 0.000 -5.568 -5.417 4.413
01K C58 C CR6 0.000 -5.651 -6.545 5.247
01K N59 N NH2 0.000 -6.802 -7.313 5.287
01K HN5A H H 0.000 -6.857 -8.127 5.891
01K HN59 H H 0.000 -7.604 -7.071 4.714
01K N57 N NRD6 0.000 -4.593 -6.867 5.983
01K C56 C CR16 0.000 -3.490 -6.141 5.949
01K H56 H H 0.000 -2.654 -6.434 6.573
01K N55 N NRD6 0.000 -3.368 -5.076 5.186
01K C54 C CR56 0.000 -4.370 -4.682 4.407
01K O60 O O2 0.000 -4.254 -1.471 2.588
01K C40 C CH1 0.000 -3.260 -0.752 1.839
01K H40 H H 0.000 -2.818 0.036 2.464
01K C39 C CH2 0.000 -3.896 -0.132 0.593
01K H39 H H 0.000 -4.414 -0.908 0.026
01K H39A H H 0.000 -3.117 0.313 -0.029
01K O38 O O2 0.000 -4.829 0.876 0.986
01K P2 P P 0.000 -5.685 1.738 -0.072
01K O1 O OP -0.500 -6.614 0.843 -0.803
01K O37 O OP -0.500 -4.767 2.391 -1.036
01K O3 O O2 0.000 -6.530 2.863 0.712
01K P4 P P 0.000 -7.311 4.195 0.255
01K O35 O OP -0.500 -8.119 3.904 -0.954
01K O36 O OP -0.500 -6.329 5.263 -0.050
01K O5 O O2 0.000 -8.281 4.682 1.445
01K C6 C CH2 0.000 -9.187 5.778 1.311
01K H6 H H 0.000 -9.891 5.570 0.502
01K H6A H H 0.000 -8.627 6.686 1.079
01K C7 C CT 0.000 -9.954 5.970 2.621
01K C8 C CH3 0.000 -10.738 4.698 2.945
01K H8B H H 0.000 -11.353 4.867 3.791
01K H8A H H 0.000 -11.343 4.434 2.116
01K H8 H H 0.000 -10.062 3.909 3.153
01K C9 C CH3 0.000 -8.965 6.262 3.751
01K H9B H H 0.000 -9.488 6.337 4.670
01K H9A H H 0.000 -8.256 5.476 3.814
01K H9 H H 0.000 -8.462 7.174 3.557
01K C10 C CH1 0.000 -10.924 7.145 2.476
01K H10 H H 0.000 -11.546 7.219 3.379
01K O11 O OH1 0.000 -10.184 8.355 2.307
01K HO11 H H 0.000 -9.637 8.289 1.512
01K C12 C C 0.000 -11.806 6.922 1.276
01K O34 O O 0.000 -11.697 7.637 0.302
01K N13 N NH1 0.000 -12.717 5.929 1.283
01K HN13 H H 0.000 -12.854 5.376 2.118
01K C14 C CH2 0.000 -13.508 5.650 0.082
01K H14 H H 0.000 -12.839 5.390 -0.741
01K H14A H H 0.000 -14.085 6.538 -0.187
01K C15 C CH2 0.000 -14.460 4.485 0.355
01K H15 H H 0.000 -15.127 4.746 1.179
01K H15A H H 0.000 -13.881 3.599 0.625
01K C16 C C 0.000 -15.273 4.199 -0.880
01K O33 O O 0.000 -15.108 4.862 -1.881
01K N17 N NH1 0.000 -16.184 3.206 -0.872
01K HN17 H H 0.000 -16.322 2.654 -0.037
01K C18 C CH2 0.000 -16.975 2.927 -2.074
01K H18 H H 0.000 -16.306 2.667 -2.897
01K H18A H H 0.000 -17.552 3.815 -2.343
01K C19 C CH2 0.000 -17.927 1.762 -1.800
01K H19 H H 0.000 -18.594 2.024 -0.976
01K H19A H H 0.000 -17.348 0.876 -1.530
01K S20 S S2 0.000 -18.906 1.417 -3.288
01K C21 C CH2 0.000 -19.954 0.030 -2.773
01K H21 H H 0.000 -20.571 0.335 -1.925
01K H21A H H 0.000 -19.325 -0.813 -2.479
01K C22 C C 0.000 -20.842 -0.381 -3.920
01K O32 O O 0.000 -20.775 0.205 -4.979
01K NZ N NH1 0.000 -21.712 -1.399 -3.768
01K HNZ H H 0.000 -21.770 -1.887 -2.885
01K CE C CH2 0.000 -22.575 -1.798 -4.882
01K HE H H 0.000 -21.956 -2.101 -5.730
01K HEA H H 0.000 -23.203 -0.954 -5.175
01K CD C CH2 0.000 -23.460 -2.968 -4.450
01K HD H H 0.000 -24.077 -2.663 -3.602
01K HDA H H 0.000 -22.830 -3.810 -4.155
01K CG C CH2 0.000 -24.361 -3.385 -5.613
01K HG H H 0.000 -23.743 -3.690 -6.461
01K HGA H H 0.000 -24.989 -2.541 -5.907
01K CB C CH2 0.000 -25.246 -4.555 -5.179
01K HB H H 0.000 -25.862 -4.249 -4.331
01K HBA H H 0.000 -24.617 -5.397 -4.885
01K CA C CH1 0.000 -26.148 -4.972 -6.344
01K HA H H 0.000 -26.716 -4.100 -6.697
01K C C C 0.000 -27.104 -6.040 -5.882
01K N64 N NH2 0.000 -27.966 -5.785 -4.877
01K HN6A H H 0.000 -28.611 -6.500 -4.563
01K HN64 H H 0.000 -27.975 -4.876 -4.429
01K O O O 0.000 -27.098 -7.131 -6.413
01K N N NH1 0.000 -25.324 -5.493 -7.437
01K HN H H 0.000 -24.413 -5.884 -7.241
01K C61 C C 0.000 -25.781 -5.451 -8.704
01K O62 O O 0.000 -26.873 -4.982 -8.940
01K C63 C CH3 0.000 -24.933 -5.987 -9.829
01K H63B H H 0.000 -25.449 -5.873 -10.748
01K H63A H H 0.000 -24.019 -5.453 -9.870
01K H63 H H 0.000 -24.733 -7.015 -9.664
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
01K O44 n/a P43 START
01K P43 O44 O42 .
01K O45 P43 . .
01K O46 P43 . .
01K O42 P43 C41 .
01K C41 O42 C47 .
01K H41 C41 . .
01K C47 C41 C49 .
01K H47 C47 . .
01K O48 C47 HO48 .
01K HO48 O48 . .
01K C49 C47 O60 .
01K H49 C49 . .
01K N50 C49 C51 .
01K C51 N50 N52 .
01K H51 C51 . .
01K N52 C51 C53 .
01K C53 N52 C58 .
01K C58 C53 N57 .
01K N59 C58 HN59 .
01K HN5A N59 . .
01K HN59 N59 . .
01K N57 C58 C56 .
01K C56 N57 N55 .
01K H56 C56 . .
01K N55 C56 C54 .
01K C54 N55 . .
01K O60 C49 C40 .
01K C40 O60 C39 .
01K H40 C40 . .
01K C39 C40 O38 .
01K H39 C39 . .
01K H39A C39 . .
01K O38 C39 P2 .
01K P2 O38 O3 .
01K O1 P2 . .
01K O37 P2 . .
01K O3 P2 P4 .
01K P4 O3 O5 .
01K O35 P4 . .
01K O36 P4 . .
01K O5 P4 C6 .
01K C6 O5 C7 .
01K H6 C6 . .
01K H6A C6 . .
01K C7 C6 C10 .
01K C8 C7 H8 .
01K H8B C8 . .
01K H8A C8 . .
01K H8 C8 . .
01K C9 C7 H9 .
01K H9B C9 . .
01K H9A C9 . .
01K H9 C9 . .
01K C10 C7 C12 .
01K H10 C10 . .
01K O11 C10 HO11 .
01K HO11 O11 . .
01K C12 C10 N13 .
01K O34 C12 . .
01K N13 C12 C14 .
01K HN13 N13 . .
01K C14 N13 C15 .
01K H14 C14 . .
01K H14A C14 . .
01K C15 C14 C16 .
01K H15 C15 . .
01K H15A C15 . .
01K C16 C15 N17 .
01K O33 C16 . .
01K N17 C16 C18 .
01K HN17 N17 . .
01K C18 N17 C19 .
01K H18 C18 . .
01K H18A C18 . .
01K C19 C18 S20 .
01K H19 C19 . .
01K H19A C19 . .
01K S20 C19 C21 .
01K C21 S20 C22 .
01K H21 C21 . .
01K H21A C21 . .
01K C22 C21 NZ .
01K O32 C22 . .
01K NZ C22 CE .
01K HNZ NZ . .
01K CE NZ CD .
01K HE CE . .
01K HEA CE . .
01K CD CE CG .
01K HD CD . .
01K HDA CD . .
01K CG CD CB .
01K HG CG . .
01K HGA CG . .
01K CB CG CA .
01K HB CB . .
01K HBA CB . .
01K CA CB N .
01K HA CA . .
01K C CA O .
01K N64 C HN64 .
01K HN6A N64 . .
01K HN64 N64 . .
01K O C . .
01K N CA C61 .
01K HN N . .
01K C61 N C63 .
01K O62 C61 . .
01K C63 C61 H63 .
01K H63B C63 . .
01K H63A C63 . .
01K H63 C63 . END
01K C40 C41 . ADD
01K C54 N50 . ADD
01K C54 C53 . 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
01K O1 P2 deloc 1.510 0.020
01K O37 P2 deloc 1.510 0.020
01K P2 O38 single 1.610 0.020
01K O3 P2 single 1.610 0.020
01K P4 O3 single 1.610 0.020
01K O35 P4 deloc 1.510 0.020
01K O5 P4 single 1.610 0.020
01K O36 P4 deloc 1.510 0.020
01K C6 O5 single 1.426 0.020
01K C7 C6 single 1.524 0.020
01K H6 C6 single 1.092 0.020
01K H6A C6 single 1.092 0.020
01K C10 C7 single 1.524 0.020
01K C9 C7 single 1.524 0.020
01K C8 C7 single 1.524 0.020
01K H8 C8 single 1.059 0.020
01K H8A C8 single 1.059 0.020
01K H8B C8 single 1.059 0.020
01K H9 C9 single 1.059 0.020
01K H9A C9 single 1.059 0.020
01K H9B C9 single 1.059 0.020
01K C12 C10 single 1.500 0.020
01K O11 C10 single 1.432 0.020
01K H10 C10 single 1.099 0.020
01K HO11 O11 single 0.967 0.020
01K O34 C12 double 1.220 0.020
01K N13 C12 single 1.330 0.020
01K C14 N13 single 1.450 0.020
01K HN13 N13 single 1.010 0.020
01K C15 C14 single 1.524 0.020
01K H14 C14 single 1.092 0.020
01K H14A C14 single 1.092 0.020
01K C16 C15 single 1.510 0.020
01K H15 C15 single 1.092 0.020
01K H15A C15 single 1.092 0.020
01K N17 C16 single 1.330 0.020
01K O33 C16 double 1.220 0.020
01K C18 N17 single 1.450 0.020
01K HN17 N17 single 1.010 0.020
01K C19 C18 single 1.524 0.020
01K H18 C18 single 1.092 0.020
01K H18A C18 single 1.092 0.020
01K S20 C19 single 1.762 0.020
01K H19 C19 single 1.092 0.020
01K H19A C19 single 1.092 0.020
01K C21 S20 single 1.762 0.020
01K C22 C21 single 1.510 0.020
01K H21 C21 single 1.092 0.020
01K H21A C21 single 1.092 0.020
01K O32 C22 double 1.220 0.020
01K NZ C22 single 1.330 0.020
01K CE NZ single 1.450 0.020
01K HNZ NZ single 1.010 0.020
01K CD CE single 1.524 0.020
01K HE CE single 1.092 0.020
01K HEA CE single 1.092 0.020
01K CG CD single 1.524 0.020
01K HD CD single 1.092 0.020
01K HDA CD single 1.092 0.020
01K CB CG single 1.524 0.020
01K HG CG single 1.092 0.020
01K HGA CG single 1.092 0.020
01K CA CB single 1.524 0.020
01K HB CB single 1.092 0.020
01K HBA CB single 1.092 0.020
01K C CA single 1.500 0.020
01K N CA single 1.450 0.020
01K HA CA single 1.099 0.020
01K C61 N single 1.330 0.020
01K HN N single 1.010 0.020
01K O C double 1.220 0.020
01K N64 C single 1.332 0.020
01K O38 C39 single 1.426 0.020
01K C40 C41 single 1.524 0.020
01K C39 C40 single 1.524 0.020
01K C40 O60 single 1.426 0.020
01K H40 C40 single 1.099 0.020
01K C47 C41 single 1.524 0.020
01K C41 O42 single 1.426 0.020
01K H41 C41 single 1.099 0.020
01K O45 P43 deloc 1.510 0.020
01K O46 P43 deloc 1.510 0.020
01K C54 N50 single 1.337 0.020
01K C54 C53 double 1.490 0.020
01K C54 N55 single 1.355 0.020
01K C63 C61 single 1.500 0.020
01K H63 C63 single 1.059 0.020
01K H63A C63 single 1.059 0.020
01K H63B C63 single 1.059 0.020
01K O62 C61 double 1.220 0.020
01K HN64 N64 single 1.010 0.020
01K HN6A N64 single 1.010 0.020
01K H39 C39 single 1.092 0.020
01K H39A C39 single 1.092 0.020
01K O60 C49 single 1.426 0.020
01K O42 P43 single 1.610 0.020
01K P43 O44 deloc 1.510 0.020
01K O48 C47 single 1.432 0.020
01K C49 C47 single 1.524 0.020
01K H47 C47 single 1.099 0.020
01K HO48 O48 single 0.967 0.020
01K N50 C49 single 1.485 0.020
01K H49 C49 single 1.099 0.020
01K C51 N50 single 1.337 0.020
01K N52 C51 double 1.350 0.020
01K H51 C51 single 1.083 0.020
01K C53 N52 single 1.350 0.020
01K C58 C53 single 1.490 0.020
01K N55 C56 double 1.337 0.020
01K C56 N57 single 1.337 0.020
01K H56 C56 single 1.083 0.020
01K N57 C58 double 1.350 0.020
01K N59 C58 single 1.355 0.020
01K HN59 N59 single 1.010 0.020
01K HN5A N59 single 1.010 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
01K O44 P43 O45 119.900 3.000
01K O44 P43 O46 119.900 3.000
01K O44 P43 O42 108.200 3.000
01K O45 P43 O46 119.900 3.000
01K O45 P43 O42 108.200 3.000
01K O46 P43 O42 108.200 3.000
01K P43 O42 C41 120.500 3.000
01K O42 C41 H41 109.470 3.000
01K O42 C41 C47 109.470 3.000
01K O42 C41 C40 109.470 3.000
01K H41 C41 C47 108.340 3.000
01K H41 C41 C40 108.340 3.000
01K C47 C41 C40 111.000 3.000
01K C41 C47 H47 108.340 3.000
01K C41 C47 O48 109.470 3.000
01K C41 C47 C49 111.000 3.000
01K H47 C47 O48 109.470 3.000
01K H47 C47 C49 108.340 3.000
01K O48 C47 C49 109.470 3.000
01K C47 O48 HO48 109.470 3.000
01K C47 C49 H49 108.340 3.000
01K C47 C49 N50 109.470 3.000
01K C47 C49 O60 109.470 3.000
01K H49 C49 N50 109.470 3.000
01K H49 C49 O60 109.470 3.000
01K N50 C49 O60 109.470 3.000
01K C49 N50 C51 126.000 3.000
01K C49 N50 C54 126.000 3.000
01K C51 N50 C54 108.000 3.000
01K N50 C51 H51 126.000 3.000
01K N50 C51 N52 108.000 3.000
01K H51 C51 N52 126.000 3.000
01K C51 N52 C53 108.000 3.000
01K N52 C53 C58 132.000 3.000
01K N52 C53 C54 108.000 3.000
01K C58 C53 C54 120.000 3.000
01K C53 C58 N59 120.000 3.000
01K C53 C58 N57 120.000 3.000
01K N59 C58 N57 120.000 3.000
01K C58 N59 HN5A 120.000 3.000
01K C58 N59 HN59 120.000 3.000
01K HN5A N59 HN59 120.000 3.000
01K C58 N57 C56 120.000 3.000
01K N57 C56 H56 120.000 3.000
01K N57 C56 N55 120.000 3.000
01K H56 C56 N55 120.000 3.000
01K C56 N55 C54 120.000 3.000
01K N55 C54 N50 132.000 3.000
01K N55 C54 C53 120.000 3.000
01K N50 C54 C53 108.000 3.000
01K C49 O60 C40 111.800 3.000
01K O60 C40 H40 109.470 3.000
01K O60 C40 C39 109.470 3.000
01K O60 C40 C41 109.470 3.000
01K H40 C40 C39 108.340 3.000
01K H40 C40 C41 108.340 3.000
01K C39 C40 C41 111.000 3.000
01K C40 C39 H39 109.470 3.000
01K C40 C39 H39A 109.470 3.000
01K C40 C39 O38 109.470 3.000
01K H39 C39 H39A 107.900 3.000
01K H39 C39 O38 109.470 3.000
01K H39A C39 O38 109.470 3.000
01K C39 O38 P2 120.500 3.000
01K O38 P2 O1 108.200 3.000
01K O38 P2 O37 108.200 3.000
01K O38 P2 O3 102.600 3.000
01K O1 P2 O37 119.900 3.000
01K O1 P2 O3 108.200 3.000
01K O37 P2 O3 108.200 3.000
01K P2 O3 P4 120.500 3.000
01K O3 P4 O35 108.200 3.000
01K O3 P4 O36 108.200 3.000
01K O3 P4 O5 102.600 3.000
01K O35 P4 O36 119.900 3.000
01K O35 P4 O5 108.200 3.000
01K O36 P4 O5 108.200 3.000
01K P4 O5 C6 120.500 3.000
01K O5 C6 H6 109.470 3.000
01K O5 C6 H6A 109.470 3.000
01K O5 C6 C7 109.500 3.000
01K H6 C6 H6A 107.900 3.000
01K H6 C6 C7 109.470 3.000
01K H6A C6 C7 109.470 3.000
01K C6 C7 C8 111.000 3.000
01K C6 C7 C9 111.000 3.000
01K C6 C7 C10 111.000 3.000
01K C8 C7 C9 111.000 3.000
01K C8 C7 C10 111.000 3.000
01K C9 C7 C10 111.000 3.000
01K C7 C8 H8B 109.470 3.000
01K C7 C8 H8A 109.470 3.000
01K C7 C8 H8 109.470 3.000
01K H8B C8 H8A 109.470 3.000
01K H8B C8 H8 109.470 3.000
01K H8A C8 H8 109.470 3.000
01K C7 C9 H9B 109.470 3.000
01K C7 C9 H9A 109.470 3.000
01K C7 C9 H9 109.470 3.000
01K H9B C9 H9A 109.470 3.000
01K H9B C9 H9 109.470 3.000
01K H9A C9 H9 109.470 3.000
01K C7 C10 H10 108.340 3.000
01K C7 C10 O11 109.470 3.000
01K C7 C10 C12 109.470 3.000
01K H10 C10 O11 109.470 3.000
01K H10 C10 C12 108.810 3.000
01K O11 C10 C12 109.470 3.000
01K C10 O11 HO11 109.470 3.000
01K C10 C12 O34 120.500 3.000
01K C10 C12 N13 116.500 3.000
01K O34 C12 N13 123.000 3.000
01K C12 N13 HN13 120.000 3.000
01K C12 N13 C14 121.500 3.000
01K HN13 N13 C14 118.500 3.000
01K N13 C14 H14 109.470 3.000
01K N13 C14 H14A 109.470 3.000
01K N13 C14 C15 112.000 3.000
01K H14 C14 H14A 107.900 3.000
01K H14 C14 C15 109.470 3.000
01K H14A C14 C15 109.470 3.000
01K C14 C15 H15 109.470 3.000
01K C14 C15 H15A 109.470 3.000
01K C14 C15 C16 109.470 3.000
01K H15 C15 H15A 107.900 3.000
01K H15 C15 C16 109.470 3.000
01K H15A C15 C16 109.470 3.000
01K C15 C16 O33 120.500 3.000
01K C15 C16 N17 116.500 3.000
01K O33 C16 N17 123.000 3.000
01K C16 N17 HN17 120.000 3.000
01K C16 N17 C18 121.500 3.000
01K HN17 N17 C18 118.500 3.000
01K N17 C18 H18 109.470 3.000
01K N17 C18 H18A 109.470 3.000
01K N17 C18 C19 112.000 3.000
01K H18 C18 H18A 107.900 3.000
01K H18 C18 C19 109.470 3.000
01K H18A C18 C19 109.470 3.000
01K C18 C19 H19 109.470 3.000
01K C18 C19 H19A 109.470 3.000
01K C18 C19 S20 109.500 3.000
01K H19 C19 H19A 107.900 3.000
01K H19 C19 S20 109.500 3.000
01K H19A C19 S20 109.500 3.000
01K C19 S20 C21 102.980 3.000
01K S20 C21 H21 109.500 3.000
01K S20 C21 H21A 109.500 3.000
01K S20 C21 C22 109.500 3.000
01K H21 C21 H21A 107.900 3.000
01K H21 C21 C22 109.470 3.000
01K H21A C21 C22 109.470 3.000
01K C21 C22 O32 120.500 3.000
01K C21 C22 NZ 116.500 3.000
01K O32 C22 NZ 123.000 3.000
01K C22 NZ HNZ 120.000 3.000
01K C22 NZ CE 121.500 3.000
01K HNZ NZ CE 118.500 3.000
01K NZ CE HE 109.470 3.000
01K NZ CE HEA 109.470 3.000
01K NZ CE CD 112.000 3.000
01K HE CE HEA 107.900 3.000
01K HE CE CD 109.470 3.000
01K HEA CE CD 109.470 3.000
01K CE CD HD 109.470 3.000
01K CE CD HDA 109.470 3.000
01K CE CD CG 111.000 3.000
01K HD CD HDA 107.900 3.000
01K HD CD CG 109.470 3.000
01K HDA CD CG 109.470 3.000
01K CD CG HG 109.470 3.000
01K CD CG HGA 109.470 3.000
01K CD CG CB 111.000 3.000
01K HG CG HGA 107.900 3.000
01K HG CG CB 109.470 3.000
01K HGA CG CB 109.470 3.000
01K CG CB HB 109.470 3.000
01K CG CB HBA 109.470 3.000
01K CG CB CA 111.000 3.000
01K HB CB HBA 107.900 3.000
01K HB CB CA 109.470 3.000
01K HBA CB CA 109.470 3.000
01K CB CA HA 108.340 3.000
01K CB CA C 109.470 3.000
01K CB CA N 110.000 3.000
01K HA CA C 108.810 3.000
01K HA CA N 108.550 3.000
01K C CA N 111.600 3.000
01K CA C N64 120.000 3.000
01K CA C O 120.500 3.000
01K N64 C O 123.000 3.000
01K C N64 HN6A 120.000 3.000
01K C N64 HN64 120.000 3.000
01K HN6A N64 HN64 120.000 3.000
01K CA N HN 118.500 3.000
01K CA N C61 121.500 3.000
01K HN N C61 120.000 3.000
01K N C61 O62 123.000 3.000
01K N C61 C63 116.500 3.000
01K O62 C61 C63 123.000 3.000
01K C61 C63 H63B 109.470 3.000
01K C61 C63 H63A 109.470 3.000
01K C61 C63 H63 109.470 3.000
01K H63B C63 H63A 109.470 3.000
01K H63B C63 H63 109.470 3.000
01K H63A C63 H63 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
01K var_1 O44 P43 O42 C41 55.042 20.000 1
01K var_2 P43 O42 C41 C47 125.181 20.000 1
01K var_3 O42 C41 C47 C49 90.000 20.000 3
01K var_4 C41 C47 O48 HO48 179.985 20.000 1
01K var_5 C41 C47 C49 O60 30.000 20.000 3
01K var_6 C47 C49 N50 C51 -94.944 20.000 1
01K CONST_1 C49 N50 C51 N52 180.000 0.000 0
01K CONST_2 N50 C51 N52 C53 0.000 0.000 0
01K CONST_3 C51 N52 C53 C58 180.000 0.000 0
01K CONST_4 N52 C53 C58 N57 180.000 0.000 0
01K CONST_5 C53 C58 N59 HN59 0.010 0.000 0
01K CONST_6 C53 C58 N57 C56 0.000 0.000 0
01K CONST_7 C58 N57 C56 N55 0.000 0.000 0
01K CONST_8 N57 C56 N55 C54 0.000 0.000 0
01K CONST_9 C56 N55 C54 N50 180.000 0.000 0
01K CONST_10 N55 C54 N50 C49 0.000 0.000 0
01K CONST_11 N55 C54 C53 N52 180.000 0.000 0
01K var_7 C47 C49 O60 C40 -30.000 20.000 1
01K var_8 C49 O60 C40 C39 150.000 20.000 1
01K var_9 O60 C40 C41 O42 -120.000 20.000 3
01K var_10 O60 C40 C39 O38 66.440 20.000 3
01K var_11 C40 C39 O38 P2 179.994 20.000 1
01K var_12 C39 O38 P2 O3 -175.021 20.000 1
01K var_13 O38 P2 O3 P4 164.996 20.000 1
01K var_14 P2 O3 P4 O5 165.038 20.000 1
01K var_15 O3 P4 O5 C6 -174.994 20.000 1
01K var_16 P4 O5 C6 C7 179.939 20.000 1
01K var_17 O5 C6 C7 C10 179.970 20.000 1
01K var_18 C6 C7 C8 H8 66.341 20.000 1
01K var_19 C6 C7 C9 H9 63.371 20.000 1
01K var_20 C6 C7 C10 C12 54.342 20.000 1
01K var_21 C7 C10 O11 HO11 60.056 20.000 1
01K var_22 C7 C10 C12 N13 68.096 20.000 3
01K CONST_12 C10 C12 N13 C14 180.000 0.000 0
01K var_23 C12 N13 C14 C15 -179.979 20.000 3
01K var_24 N13 C14 C15 C16 -179.996 20.000 3
01K var_25 C14 C15 C16 N17 -179.995 20.000 3
01K CONST_13 C15 C16 N17 C18 180.000 0.000 0
01K var_26 C16 N17 C18 C19 -179.989 20.000 3
01K var_27 N17 C18 C19 S20 179.996 20.000 3
01K var_28 C18 C19 S20 C21 179.983 20.000 1
01K var_29 C19 S20 C21 C22 -179.998 20.000 1
01K var_30 S20 C21 C22 NZ -179.994 20.000 3
01K CONST_14 C21 C22 NZ CE 180.000 0.000 0
01K var_31 C22 NZ CE CD 179.988 20.000 3
01K var_32 NZ CE CD CG -179.996 20.000 3
01K var_33 CE CD CG CB -179.970 20.000 3
01K var_34 CD CG CB CA 179.981 20.000 3
01K var_35 CG CB CA N 64.971 20.000 3
01K var_36 CB CA C O -119.996 20.000 3
01K CONST_15 CA C N64 HN64 0.000 0.000 0
01K var_37 CB CA N C61 -154.967 20.000 3
01K CONST_16 CA N C61 C63 180.000 0.000 0
01K var_38 N C61 C63 H63 59.973 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
01K chir_01 C7 C6 C8 C9 negativ
01K chir_02 C10 C7 O11 C12 negativ
01K chir_03 CA CB N C negativ
01K chir_04 C40 C41 C39 O60 negativ
01K chir_05 C41 C40 O42 C47 negativ
01K chir_06 C47 C41 O48 C49 negativ
01K chir_07 C49 O60 C47 N50 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
01K plan-1 C12 0.020
01K plan-1 C10 0.020
01K plan-1 N13 0.020
01K plan-1 O34 0.020
01K plan-1 HN13 0.020
01K plan-2 N13 0.020
01K plan-2 C12 0.020
01K plan-2 C14 0.020
01K plan-2 HN13 0.020
01K plan-3 C16 0.020
01K plan-3 C15 0.020
01K plan-3 N17 0.020
01K plan-3 O33 0.020
01K plan-3 HN17 0.020
01K plan-4 N17 0.020
01K plan-4 C16 0.020
01K plan-4 C18 0.020
01K plan-4 HN17 0.020
01K plan-5 C22 0.020
01K plan-5 C21 0.020
01K plan-5 NZ 0.020
01K plan-5 O32 0.020
01K plan-5 HNZ 0.020
01K plan-6 NZ 0.020
01K plan-6 C22 0.020
01K plan-6 CE 0.020
01K plan-6 HNZ 0.020
01K plan-7 N 0.020
01K plan-7 CA 0.020
01K plan-7 C61 0.020
01K plan-7 HN 0.020
01K plan-8 C 0.020
01K plan-8 CA 0.020
01K plan-8 O 0.020
01K plan-8 N64 0.020
01K plan-8 HN6A 0.020
01K plan-8 HN64 0.020
01K plan-9 C54 0.020
01K plan-9 N50 0.020
01K plan-9 C53 0.020
01K plan-9 N55 0.020
01K plan-9 C56 0.020
01K plan-9 N57 0.020
01K plan-9 C58 0.020
01K plan-9 C49 0.020
01K plan-9 C51 0.020
01K plan-9 N52 0.020
01K plan-9 H51 0.020
01K plan-9 H56 0.020
01K plan-9 N59 0.020
01K plan-9 HN5A 0.020
01K plan-9 HN59 0.020
01K plan-10 C61 0.020
01K plan-10 N 0.020
01K plan-10 C63 0.020
01K plan-10 O62 0.020
01K plan-10 HN 0.020
01K plan-11 N64 0.020
01K plan-11 C 0.020
01K plan-11 HN64 0.020
01K plan-11 HN6A 0.020
01K plan-12 N59 0.020
01K plan-12 C58 0.020
01K plan-12 HN59 0.020
01K plan-12 HN5A 0.020
# ------------------------------------------------------
|
