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
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
|
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
AR8 AR8 '"N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY' non-polymer 121 64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AR8
#
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
AR8 OAF O O 0.000 0.000 0.000 0.000
AR8 NCL N N 1.000 1.130 0.371 0.261
AR8 OAK O OH1 0.000 2.038 -0.439 0.327
AR8 HAK H H 0.000 1.663 -1.298 0.145
AR8 CCG C CR6 0.000 1.377 1.671 0.475
AR8 CAN C CR16 0.000 2.376 2.062 1.376
AR8 HAN H H 0.000 2.960 1.316 1.901
AR8 CCE C CR6 0.000 2.615 3.425 1.590
AR8 NCK N N 1.000 3.567 3.810 2.453
AR8 OAE O O 0.000 4.222 2.975 3.050
AR8 OAJ O OH1 0.000 3.775 4.995 2.640
AR8 HAJ H H 0.000 4.480 5.060 3.280
AR8 CAL C CR16 0.000 1.854 4.393 0.899
AR8 HAL H H 0.000 2.043 5.446 1.070
AR8 CAM C CR16 0.000 0.887 4.014 0.020
AR8 HAM H H 0.000 0.312 4.768 -0.504
AR8 CCF C CR6 0.000 0.630 2.663 -0.212
AR8 NBO N NH1 0.000 -0.350 2.293 -1.101
AR8 HBO H H 0.000 -0.475 1.319 -1.339
AR8 CAR C CH2 0.000 -1.215 3.310 -1.703
AR8 HAR1 H H 0.000 -0.604 4.021 -2.263
AR8 HAR2 H H 0.000 -1.757 3.838 -0.916
AR8 CAS C CH2 0.000 -2.212 2.638 -2.648
AR8 HAS1 H H 0.000 -1.670 2.039 -3.383
AR8 HAS2 H H 0.000 -2.796 3.403 -3.164
AR8 OBR O O2 0.000 -3.087 1.795 -1.895
AR8 CAT C CH2 0.000 -4.064 1.116 -2.688
AR8 HAT1 H H 0.000 -3.561 0.484 -3.423
AR8 HAT2 H H 0.000 -4.687 1.849 -3.205
AR8 CAU C CH2 0.000 -4.940 0.248 -1.782
AR8 HAU1 H H 0.000 -4.307 -0.425 -1.200
AR8 HAU2 H H 0.000 -5.626 -0.340 -2.396
AR8 OBS O O2 0.000 -5.688 1.085 -0.899
AR8 CAV C CH2 0.000 -6.543 0.370 -0.006
AR8 HAV1 H H 0.000 -5.944 -0.301 0.613
AR8 HAV2 H H 0.000 -7.263 -0.215 -0.582
AR8 CAW C CH2 0.000 -7.290 1.361 0.889
AR8 HAW1 H H 0.000 -6.570 2.005 1.399
AR8 HAW2 H H 0.000 -7.875 0.813 1.631
AR8 OBT O O2 0.000 -8.163 2.162 0.089
AR8 CAX C CH2 0.000 -8.912 3.127 0.832
AR8 HAX1 H H 0.000 -8.225 3.807 1.340
AR8 HAX2 H H 0.000 -9.530 2.616 1.572
AR8 CAY C CH2 0.000 -9.806 3.921 -0.122
AR8 HAY1 H H 0.000 -9.195 4.360 -0.913
AR8 HAY2 H H 0.000 -10.310 4.717 0.431
AR8 OBU O O2 0.000 -10.781 3.050 -0.699
AR8 CAZ C CH2 0.000 -11.672 3.695 -1.611
AR8 HAZ1 H H 0.000 -11.098 4.129 -2.433
AR8 HAZ2 H H 0.000 -12.214 4.487 -1.090
AR8 CBA C CH2 0.000 -12.665 2.672 -2.164
AR8 HBA1 H H 0.000 -12.118 1.838 -2.608
AR8 HBA2 H H 0.000 -13.287 3.146 -2.926
AR8 OBV O O2 0.000 -13.493 2.191 -1.104
AR8 CBB C CH2 0.000 -14.461 1.224 -1.515
AR8 HBB1 H H 0.000 -13.951 0.360 -1.947
AR8 HBB2 H H 0.000 -15.120 1.668 -2.265
AR8 CBC C CH2 0.000 -15.287 0.780 -0.306
AR8 HBC1 H H 0.000 -14.618 0.417 0.477
AR8 HBC2 H H 0.000 -15.966 -0.022 -0.604
AR8 OBW O O2 0.000 -16.043 1.888 0.187
AR8 CBD C CH2 0.000 -16.853 1.579 1.322
AR8 HBD1 H H 0.000 -16.217 1.233 2.140
AR8 HBD2 H H 0.000 -17.564 0.793 1.059
AR8 CBE C CH2 0.000 -17.614 2.832 1.762
AR8 HBE1 H H 0.000 -16.906 3.644 1.940
AR8 HBE2 H H 0.000 -18.162 2.620 2.682
AR8 OBX O O2 0.000 -18.532 3.216 0.736
AR8 CBF C CH2 0.000 -19.298 4.381 1.048
AR8 HBF1 H H 0.000 -18.625 5.225 1.211
AR8 HBF2 H H 0.000 -19.882 4.201 1.953
AR8 CBG C CH2 0.000 -20.242 4.696 -0.115
AR8 HBG1 H H 0.000 -19.664 4.788 -1.037
AR8 HBG2 H H 0.000 -20.761 5.637 0.083
AR8 OBY O O2 0.000 -21.197 3.643 -0.253
AR8 CBL C CH2 0.000 -22.131 3.840 -1.316
AR8 HBL1 H H 0.000 -21.593 3.914 -2.263
AR8 HBL2 H H 0.000 -22.690 4.762 -1.143
AR8 CCD C CR5 0.000 -23.085 2.675 -1.369
AR8 CAO C CR15 0.000 -23.089 1.593 -0.555
AR8 HAO H H 0.000 -22.408 1.392 0.262
AR8 NBM N NRD5 0.000 -24.093 2.505 -2.232
AR8 NBN N NRD5 0.000 -24.682 1.392 -1.970
AR8 NCJ N NR5 0.000 -24.115 0.814 -0.969
AR8 CBK C CH2 0.000 -24.508 -0.470 -0.383
AR8 HBK1 H H 0.000 -23.900 -0.668 0.502
AR8 HBK2 H H 0.000 -24.353 -1.266 -1.114
AR8 CAQ C CH2 0.000 -25.985 -0.419 0.012
AR8 HAQ1 H H 0.000 -26.592 -0.221 -0.874
AR8 HAQ2 H H 0.000 -26.138 0.378 0.743
AR8 CAP C CH2 0.000 -26.395 -1.760 0.624
AR8 HAP1 H H 0.000 -25.786 -1.957 1.509
AR8 HAP2 H H 0.000 -26.240 -2.556 -0.107
AR8 CB C CH2 0.000 -27.873 -1.709 1.020
AR8 HB1C H H 0.000 -28.480 -1.511 0.135
AR8 HB2C H H 0.000 -28.026 -0.912 1.751
AR8 CA C CH1 0.000 -28.283 -3.050 1.632
AR8 HA H H 0.000 -27.613 -3.291 2.469
AR8 C C C 0.000 -29.702 -2.960 2.134
AR8 O O OC -0.500 -30.578 -3.723 1.672
AR8 OXT O OC -0.500 -30.002 -2.122 3.012
AR8 N N NH1 0.000 -28.191 -4.100 0.615
AR8 H H H 0.000 -28.266 -3.863 -0.364
AR8 CCC C C 0.000 -28.005 -5.382 0.985
AR8 OAD O O 0.000 -27.913 -5.668 2.163
AR8 NBQ N NH1 0.000 -27.920 -6.348 0.048
AR8 HBQ H H 0.000 -27.996 -6.111 -0.930
AR8 CCI C CH1 0.000 -27.716 -7.742 0.451
AR8 HCI H H 0.000 -28.249 -7.933 1.393
AR8 CCB C C 0.000 -26.245 -8.001 0.644
AR8 OAC O OC -0.500 -25.849 -9.136 0.990
AR8 OAI O OC -0.500 -25.418 -7.080 0.458
AR8 CBJ C CH2 0.000 -28.259 -8.670 -0.637
AR8 HBJ1 H H 0.000 -28.028 -9.706 -0.380
AR8 HBJ2 H H 0.000 -27.793 -8.421 -1.593
AR8 CBH C CH2 0.000 -29.776 -8.497 -0.747
AR8 HBH1 H H 0.000 -30.005 -7.461 -1.004
AR8 HBH2 H H 0.000 -30.240 -8.745 0.209
AR8 CBZ C C 0.000 -30.310 -9.411 -1.818
AR8 OAA O OC -0.500 -31.534 -9.428 -2.073
AR8 OAG O OC -0.500 -29.529 -10.154 -2.453
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
AR8 OAF n/a NCL START
AR8 NCL OAF CCG .
AR8 OAK NCL HAK .
AR8 HAK OAK . .
AR8 CCG NCL CCF .
AR8 CAN CCG CCE .
AR8 HAN CAN . .
AR8 CCE CAN CAL .
AR8 NCK CCE OAJ .
AR8 OAE NCK . .
AR8 OAJ NCK HAJ .
AR8 HAJ OAJ . .
AR8 CAL CCE CAM .
AR8 HAL CAL . .
AR8 CAM CAL HAM .
AR8 HAM CAM . .
AR8 CCF CCG NBO .
AR8 NBO CCF CAR .
AR8 HBO NBO . .
AR8 CAR NBO CAS .
AR8 HAR1 CAR . .
AR8 HAR2 CAR . .
AR8 CAS CAR OBR .
AR8 HAS1 CAS . .
AR8 HAS2 CAS . .
AR8 OBR CAS CAT .
AR8 CAT OBR CAU .
AR8 HAT1 CAT . .
AR8 HAT2 CAT . .
AR8 CAU CAT OBS .
AR8 HAU1 CAU . .
AR8 HAU2 CAU . .
AR8 OBS CAU CAV .
AR8 CAV OBS CAW .
AR8 HAV1 CAV . .
AR8 HAV2 CAV . .
AR8 CAW CAV OBT .
AR8 HAW1 CAW . .
AR8 HAW2 CAW . .
AR8 OBT CAW CAX .
AR8 CAX OBT CAY .
AR8 HAX1 CAX . .
AR8 HAX2 CAX . .
AR8 CAY CAX OBU .
AR8 HAY1 CAY . .
AR8 HAY2 CAY . .
AR8 OBU CAY CAZ .
AR8 CAZ OBU CBA .
AR8 HAZ1 CAZ . .
AR8 HAZ2 CAZ . .
AR8 CBA CAZ OBV .
AR8 HBA1 CBA . .
AR8 HBA2 CBA . .
AR8 OBV CBA CBB .
AR8 CBB OBV CBC .
AR8 HBB1 CBB . .
AR8 HBB2 CBB . .
AR8 CBC CBB OBW .
AR8 HBC1 CBC . .
AR8 HBC2 CBC . .
AR8 OBW CBC CBD .
AR8 CBD OBW CBE .
AR8 HBD1 CBD . .
AR8 HBD2 CBD . .
AR8 CBE CBD OBX .
AR8 HBE1 CBE . .
AR8 HBE2 CBE . .
AR8 OBX CBE CBF .
AR8 CBF OBX CBG .
AR8 HBF1 CBF . .
AR8 HBF2 CBF . .
AR8 CBG CBF OBY .
AR8 HBG1 CBG . .
AR8 HBG2 CBG . .
AR8 OBY CBG CBL .
AR8 CBL OBY CCD .
AR8 HBL1 CBL . .
AR8 HBL2 CBL . .
AR8 CCD CBL NBM .
AR8 CAO CCD HAO .
AR8 HAO CAO . .
AR8 NBM CCD NBN .
AR8 NBN NBM NCJ .
AR8 NCJ NBN CBK .
AR8 CBK NCJ CAQ .
AR8 HBK1 CBK . .
AR8 HBK2 CBK . .
AR8 CAQ CBK CAP .
AR8 HAQ1 CAQ . .
AR8 HAQ2 CAQ . .
AR8 CAP CAQ CB .
AR8 HAP1 CAP . .
AR8 HAP2 CAP . .
AR8 CB CAP CA .
AR8 HB1C CB . .
AR8 HB2C CB . .
AR8 CA CB N .
AR8 HA CA . .
AR8 C CA OXT .
AR8 O C . .
AR8 OXT C . .
AR8 N CA CCC .
AR8 H N . .
AR8 CCC N NBQ .
AR8 OAD CCC . .
AR8 NBQ CCC CCI .
AR8 HBQ NBQ . .
AR8 CCI NBQ CBJ .
AR8 HCI CCI . .
AR8 CCB CCI OAI .
AR8 OAC CCB . .
AR8 OAI CCB . .
AR8 CBJ CCI CBH .
AR8 HBJ1 CBJ . .
AR8 HBJ2 CBJ . .
AR8 CBH CBJ CBZ .
AR8 HBH1 CBH . .
AR8 HBH2 CBH . .
AR8 CBZ CBH OAG .
AR8 OAA CBZ . .
AR8 OAG CBZ . END
AR8 NCJ CAO . ADD
AR8 CCF CAM . 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
AR8 OAA CBZ deloc 1.250 0.020
AR8 OAG CBZ deloc 1.250 0.020
AR8 CBZ CBH single 1.510 0.020
AR8 CBH CBJ single 1.524 0.020
AR8 CBJ CCI single 1.524 0.020
AR8 CCB CCI single 1.500 0.020
AR8 CCI NBQ single 1.450 0.020
AR8 OAI CCB deloc 1.250 0.020
AR8 OAC CCB deloc 1.250 0.020
AR8 NBQ CCC single 1.330 0.020
AR8 OAD CCC double 1.220 0.020
AR8 CCC N single 1.330 0.020
AR8 N CA single 1.450 0.020
AR8 C CA single 1.500 0.020
AR8 CA CB single 1.524 0.020
AR8 OXT C deloc 1.250 0.020
AR8 O C deloc 1.250 0.020
AR8 CB CAP single 1.524 0.020
AR8 CAP CAQ single 1.524 0.020
AR8 CAQ CBK single 1.524 0.020
AR8 CBK NCJ single 1.462 0.020
AR8 NCJ CAO single 1.337 0.020
AR8 NCJ NBN single 1.402 0.020
AR8 CAO CCD double 1.387 0.020
AR8 NBN NBM double 1.404 0.020
AR8 NBM CCD single 1.350 0.020
AR8 CCD CBL single 1.510 0.020
AR8 CBL OBY single 1.426 0.020
AR8 OBY CBG single 1.426 0.020
AR8 CBG CBF single 1.524 0.020
AR8 CBF OBX single 1.426 0.020
AR8 OBX CBE single 1.426 0.020
AR8 CBE CBD single 1.524 0.020
AR8 CBD OBW single 1.426 0.020
AR8 OBW CBC single 1.426 0.020
AR8 CBC CBB single 1.524 0.020
AR8 CBB OBV single 1.426 0.020
AR8 OBV CBA single 1.426 0.020
AR8 CBA CAZ single 1.524 0.020
AR8 CAZ OBU single 1.426 0.020
AR8 OBU CAY single 1.426 0.020
AR8 CAY CAX single 1.524 0.020
AR8 CAX OBT single 1.426 0.020
AR8 OBT CAW single 1.426 0.020
AR8 CAW CAV single 1.524 0.020
AR8 CAV OBS single 1.426 0.020
AR8 OBS CAU single 1.426 0.020
AR8 CAU CAT single 1.524 0.020
AR8 CAT OBR single 1.426 0.020
AR8 OBR CAS single 1.426 0.020
AR8 CAS CAR single 1.524 0.020
AR8 CAR NBO single 1.450 0.020
AR8 NBO CCF single 1.350 0.020
AR8 CCF CAM single 1.390 0.020
AR8 CCF CCG double 1.487 0.020
AR8 CAM CAL double 1.390 0.020
AR8 CAL CCE single 1.390 0.020
AR8 NCK CCE single 1.400 0.020
AR8 CCE CAN double 1.390 0.020
AR8 OAJ NCK single 1.392 0.020
AR8 OAE NCK double 1.220 0.020
AR8 CAN CCG single 1.390 0.020
AR8 CCG NCL single 1.400 0.020
AR8 OAK NCL single 1.392 0.020
AR8 NCL OAF double 1.220 0.020
AR8 HBH1 CBH single 1.092 0.020
AR8 HBH2 CBH single 1.092 0.020
AR8 HBJ1 CBJ single 1.092 0.020
AR8 HBJ2 CBJ single 1.092 0.020
AR8 HCI CCI single 1.099 0.020
AR8 HBQ NBQ single 1.010 0.020
AR8 H N single 1.010 0.020
AR8 HA CA single 1.099 0.020
AR8 HB1C CB single 1.092 0.020
AR8 HB2C CB single 1.092 0.020
AR8 HAP1 CAP single 1.092 0.020
AR8 HAP2 CAP single 1.092 0.020
AR8 HAQ1 CAQ single 1.092 0.020
AR8 HAQ2 CAQ single 1.092 0.020
AR8 HBK1 CBK single 1.092 0.020
AR8 HBK2 CBK single 1.092 0.020
AR8 HAO CAO single 1.083 0.020
AR8 HBL1 CBL single 1.092 0.020
AR8 HBL2 CBL single 1.092 0.020
AR8 HBG1 CBG single 1.092 0.020
AR8 HBG2 CBG single 1.092 0.020
AR8 HBF1 CBF single 1.092 0.020
AR8 HBF2 CBF single 1.092 0.020
AR8 HBE1 CBE single 1.092 0.020
AR8 HBE2 CBE single 1.092 0.020
AR8 HBD1 CBD single 1.092 0.020
AR8 HBD2 CBD single 1.092 0.020
AR8 HBC1 CBC single 1.092 0.020
AR8 HBC2 CBC single 1.092 0.020
AR8 HBB1 CBB single 1.092 0.020
AR8 HBB2 CBB single 1.092 0.020
AR8 HBA1 CBA single 1.092 0.020
AR8 HBA2 CBA single 1.092 0.020
AR8 HAZ1 CAZ single 1.092 0.020
AR8 HAZ2 CAZ single 1.092 0.020
AR8 HAY1 CAY single 1.092 0.020
AR8 HAY2 CAY single 1.092 0.020
AR8 HAX1 CAX single 1.092 0.020
AR8 HAX2 CAX single 1.092 0.020
AR8 HAW1 CAW single 1.092 0.020
AR8 HAW2 CAW single 1.092 0.020
AR8 HAV1 CAV single 1.092 0.020
AR8 HAV2 CAV single 1.092 0.020
AR8 HAU1 CAU single 1.092 0.020
AR8 HAU2 CAU single 1.092 0.020
AR8 HAT1 CAT single 1.092 0.020
AR8 HAT2 CAT single 1.092 0.020
AR8 HAS1 CAS single 1.092 0.020
AR8 HAS2 CAS single 1.092 0.020
AR8 HAR1 CAR single 1.092 0.020
AR8 HAR2 CAR single 1.092 0.020
AR8 HBO NBO single 1.010 0.020
AR8 HAM CAM single 1.083 0.020
AR8 HAL CAL single 1.083 0.020
AR8 HAN CAN single 1.083 0.020
AR8 HAJ OAJ single 0.967 0.020
AR8 HAK OAK 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
AR8 OAF NCL OAK 120.000 3.000
AR8 OAF NCL CCG 120.000 3.000
AR8 OAK NCL CCG 120.000 3.000
AR8 NCL OAK HAK 109.470 3.000
AR8 NCL CCG CAN 120.000 3.000
AR8 NCL CCG CCF 120.000 3.000
AR8 CAN CCG CCF 120.000 3.000
AR8 CCG CAN HAN 120.000 3.000
AR8 CCG CAN CCE 120.000 3.000
AR8 HAN CAN CCE 120.000 3.000
AR8 CAN CCE NCK 120.000 3.000
AR8 CAN CCE CAL 120.000 3.000
AR8 NCK CCE CAL 120.000 3.000
AR8 CCE NCK OAE 120.000 3.000
AR8 CCE NCK OAJ 120.000 3.000
AR8 OAE NCK OAJ 120.000 3.000
AR8 NCK OAJ HAJ 109.470 3.000
AR8 CCE CAL HAL 120.000 3.000
AR8 CCE CAL CAM 120.000 3.000
AR8 HAL CAL CAM 120.000 3.000
AR8 CAL CAM HAM 120.000 3.000
AR8 CAL CAM CCF 120.000 3.000
AR8 HAM CAM CCF 120.000 3.000
AR8 CCG CCF NBO 120.000 3.000
AR8 CCG CCF CAM 120.000 3.000
AR8 NBO CCF CAM 120.000 3.000
AR8 CCF NBO HBO 120.000 3.000
AR8 CCF NBO CAR 120.000 3.000
AR8 HBO NBO CAR 118.500 3.000
AR8 NBO CAR HAR1 109.470 3.000
AR8 NBO CAR HAR2 109.470 3.000
AR8 NBO CAR CAS 112.000 3.000
AR8 HAR1 CAR HAR2 107.900 3.000
AR8 HAR1 CAR CAS 109.470 3.000
AR8 HAR2 CAR CAS 109.470 3.000
AR8 CAR CAS HAS1 109.470 3.000
AR8 CAR CAS HAS2 109.470 3.000
AR8 CAR CAS OBR 109.470 3.000
AR8 HAS1 CAS HAS2 107.900 3.000
AR8 HAS1 CAS OBR 109.470 3.000
AR8 HAS2 CAS OBR 109.470 3.000
AR8 CAS OBR CAT 111.800 3.000
AR8 OBR CAT HAT1 109.470 3.000
AR8 OBR CAT HAT2 109.470 3.000
AR8 OBR CAT CAU 109.470 3.000
AR8 HAT1 CAT HAT2 107.900 3.000
AR8 HAT1 CAT CAU 109.470 3.000
AR8 HAT2 CAT CAU 109.470 3.000
AR8 CAT CAU HAU1 109.470 3.000
AR8 CAT CAU HAU2 109.470 3.000
AR8 CAT CAU OBS 109.470 3.000
AR8 HAU1 CAU HAU2 107.900 3.000
AR8 HAU1 CAU OBS 109.470 3.000
AR8 HAU2 CAU OBS 109.470 3.000
AR8 CAU OBS CAV 111.800 3.000
AR8 OBS CAV HAV1 109.470 3.000
AR8 OBS CAV HAV2 109.470 3.000
AR8 OBS CAV CAW 109.470 3.000
AR8 HAV1 CAV HAV2 107.900 3.000
AR8 HAV1 CAV CAW 109.470 3.000
AR8 HAV2 CAV CAW 109.470 3.000
AR8 CAV CAW HAW1 109.470 3.000
AR8 CAV CAW HAW2 109.470 3.000
AR8 CAV CAW OBT 109.470 3.000
AR8 HAW1 CAW HAW2 107.900 3.000
AR8 HAW1 CAW OBT 109.470 3.000
AR8 HAW2 CAW OBT 109.470 3.000
AR8 CAW OBT CAX 111.800 3.000
AR8 OBT CAX HAX1 109.470 3.000
AR8 OBT CAX HAX2 109.470 3.000
AR8 OBT CAX CAY 109.470 3.000
AR8 HAX1 CAX HAX2 107.900 3.000
AR8 HAX1 CAX CAY 109.470 3.000
AR8 HAX2 CAX CAY 109.470 3.000
AR8 CAX CAY HAY1 109.470 3.000
AR8 CAX CAY HAY2 109.470 3.000
AR8 CAX CAY OBU 109.470 3.000
AR8 HAY1 CAY HAY2 107.900 3.000
AR8 HAY1 CAY OBU 109.470 3.000
AR8 HAY2 CAY OBU 109.470 3.000
AR8 CAY OBU CAZ 111.800 3.000
AR8 OBU CAZ HAZ1 109.470 3.000
AR8 OBU CAZ HAZ2 109.470 3.000
AR8 OBU CAZ CBA 109.470 3.000
AR8 HAZ1 CAZ HAZ2 107.900 3.000
AR8 HAZ1 CAZ CBA 109.470 3.000
AR8 HAZ2 CAZ CBA 109.470 3.000
AR8 CAZ CBA HBA1 109.470 3.000
AR8 CAZ CBA HBA2 109.470 3.000
AR8 CAZ CBA OBV 109.470 3.000
AR8 HBA1 CBA HBA2 107.900 3.000
AR8 HBA1 CBA OBV 109.470 3.000
AR8 HBA2 CBA OBV 109.470 3.000
AR8 CBA OBV CBB 111.800 3.000
AR8 OBV CBB HBB1 109.470 3.000
AR8 OBV CBB HBB2 109.470 3.000
AR8 OBV CBB CBC 109.470 3.000
AR8 HBB1 CBB HBB2 107.900 3.000
AR8 HBB1 CBB CBC 109.470 3.000
AR8 HBB2 CBB CBC 109.470 3.000
AR8 CBB CBC HBC1 109.470 3.000
AR8 CBB CBC HBC2 109.470 3.000
AR8 CBB CBC OBW 109.470 3.000
AR8 HBC1 CBC HBC2 107.900 3.000
AR8 HBC1 CBC OBW 109.470 3.000
AR8 HBC2 CBC OBW 109.470 3.000
AR8 CBC OBW CBD 111.800 3.000
AR8 OBW CBD HBD1 109.470 3.000
AR8 OBW CBD HBD2 109.470 3.000
AR8 OBW CBD CBE 109.470 3.000
AR8 HBD1 CBD HBD2 107.900 3.000
AR8 HBD1 CBD CBE 109.470 3.000
AR8 HBD2 CBD CBE 109.470 3.000
AR8 CBD CBE HBE1 109.470 3.000
AR8 CBD CBE HBE2 109.470 3.000
AR8 CBD CBE OBX 109.470 3.000
AR8 HBE1 CBE HBE2 107.900 3.000
AR8 HBE1 CBE OBX 109.470 3.000
AR8 HBE2 CBE OBX 109.470 3.000
AR8 CBE OBX CBF 111.800 3.000
AR8 OBX CBF HBF1 109.470 3.000
AR8 OBX CBF HBF2 109.470 3.000
AR8 OBX CBF CBG 109.470 3.000
AR8 HBF1 CBF HBF2 107.900 3.000
AR8 HBF1 CBF CBG 109.470 3.000
AR8 HBF2 CBF CBG 109.470 3.000
AR8 CBF CBG HBG1 109.470 3.000
AR8 CBF CBG HBG2 109.470 3.000
AR8 CBF CBG OBY 109.470 3.000
AR8 HBG1 CBG HBG2 107.900 3.000
AR8 HBG1 CBG OBY 109.470 3.000
AR8 HBG2 CBG OBY 109.470 3.000
AR8 CBG OBY CBL 111.800 3.000
AR8 OBY CBL HBL1 109.470 3.000
AR8 OBY CBL HBL2 109.470 3.000
AR8 OBY CBL CCD 109.500 3.000
AR8 HBL1 CBL HBL2 107.900 3.000
AR8 HBL1 CBL CCD 109.470 3.000
AR8 HBL2 CBL CCD 109.470 3.000
AR8 CBL CCD CAO 126.000 3.000
AR8 CBL CCD NBM 126.000 3.000
AR8 CAO CCD NBM 108.000 3.000
AR8 CCD CAO HAO 126.000 3.000
AR8 CCD CAO NCJ 108.000 3.000
AR8 HAO CAO NCJ 126.000 3.000
AR8 CCD NBM NBN 108.000 3.000
AR8 NBM NBN NCJ 108.000 3.000
AR8 NBN NCJ CBK 108.000 3.000
AR8 NBN NCJ CAO 108.000 3.000
AR8 CBK NCJ CAO 126.000 3.000
AR8 NCJ CBK HBK1 109.500 3.000
AR8 NCJ CBK HBK2 109.500 3.000
AR8 NCJ CBK CAQ 109.500 3.000
AR8 HBK1 CBK HBK2 107.900 3.000
AR8 HBK1 CBK CAQ 109.470 3.000
AR8 HBK2 CBK CAQ 109.470 3.000
AR8 CBK CAQ HAQ1 109.470 3.000
AR8 CBK CAQ HAQ2 109.470 3.000
AR8 CBK CAQ CAP 111.000 3.000
AR8 HAQ1 CAQ HAQ2 107.900 3.000
AR8 HAQ1 CAQ CAP 109.470 3.000
AR8 HAQ2 CAQ CAP 109.470 3.000
AR8 CAQ CAP HAP1 109.470 3.000
AR8 CAQ CAP HAP2 109.470 3.000
AR8 CAQ CAP CB 111.000 3.000
AR8 HAP1 CAP HAP2 107.900 3.000
AR8 HAP1 CAP CB 109.470 3.000
AR8 HAP2 CAP CB 109.470 3.000
AR8 CAP CB HB1C 109.470 3.000
AR8 CAP CB HB2C 109.470 3.000
AR8 CAP CB CA 111.000 3.000
AR8 HB1C CB HB2C 107.900 3.000
AR8 HB1C CB CA 109.470 3.000
AR8 HB2C CB CA 109.470 3.000
AR8 CB CA HA 108.340 3.000
AR8 CB CA C 109.470 3.000
AR8 CB CA N 110.000 3.000
AR8 HA CA C 108.810 3.000
AR8 HA CA N 108.550 3.000
AR8 C CA N 111.600 3.000
AR8 CA C O 118.500 3.000
AR8 CA C OXT 118.500 3.000
AR8 O C OXT 123.000 3.000
AR8 CA N H 118.500 3.000
AR8 CA N CCC 121.500 3.000
AR8 H N CCC 120.000 3.000
AR8 N CCC OAD 123.000 3.000
AR8 N CCC NBQ 120.000 3.000
AR8 OAD CCC NBQ 123.000 3.000
AR8 CCC NBQ HBQ 120.000 3.000
AR8 CCC NBQ CCI 121.500 3.000
AR8 HBQ NBQ CCI 118.500 3.000
AR8 NBQ CCI HCI 108.550 3.000
AR8 NBQ CCI CCB 111.600 3.000
AR8 NBQ CCI CBJ 110.000 3.000
AR8 HCI CCI CCB 108.810 3.000
AR8 HCI CCI CBJ 108.340 3.000
AR8 CCB CCI CBJ 109.470 3.000
AR8 CCI CCB OAC 118.500 3.000
AR8 CCI CCB OAI 118.500 3.000
AR8 OAC CCB OAI 123.000 3.000
AR8 CCI CBJ HBJ1 109.470 3.000
AR8 CCI CBJ HBJ2 109.470 3.000
AR8 CCI CBJ CBH 111.000 3.000
AR8 HBJ1 CBJ HBJ2 107.900 3.000
AR8 HBJ1 CBJ CBH 109.470 3.000
AR8 HBJ2 CBJ CBH 109.470 3.000
AR8 CBJ CBH HBH1 109.470 3.000
AR8 CBJ CBH HBH2 109.470 3.000
AR8 CBJ CBH CBZ 109.470 3.000
AR8 HBH1 CBH HBH2 107.900 3.000
AR8 HBH1 CBH CBZ 109.470 3.000
AR8 HBH2 CBH CBZ 109.470 3.000
AR8 CBH CBZ OAA 118.500 3.000
AR8 CBH CBZ OAG 118.500 3.000
AR8 OAA CBZ OAG 123.000 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
AR8 var_1 OAF NCL OAK HAK 0.005 20.000 1
AR8 var_2 OAF NCL CCG CCF -32.410 20.000 1
AR8 CONST_1 NCL CCG CAN CCE 180.000 0.000 0
AR8 CONST_2 CCG CAN CCE CAL 0.000 0.000 0
AR8 var_3 CAN CCE NCK OAJ -179.995 20.000 1
AR8 var_4 CCE NCK OAJ HAJ -179.963 20.000 1
AR8 CONST_3 CAN CCE CAL CAM 0.000 0.000 0
AR8 CONST_4 CCE CAL CAM CCF 0.000 0.000 0
AR8 CONST_5 NCL CCG CCF NBO 0.000 0.000 0
AR8 CONST_6 CCG CCF CAM CAL 0.000 0.000 0
AR8 var_5 CCG CCF NBO CAR 173.593 20.000 1
AR8 var_6 CCF NBO CAR CAS -179.991 20.000 3
AR8 var_7 NBO CAR CAS OBR 64.966 20.000 3
AR8 var_8 CAR CAS OBR CAT 179.995 20.000 1
AR8 var_9 CAS OBR CAT CAU -179.983 20.000 1
AR8 var_10 OBR CAT CAU OBS 65.055 20.000 3
AR8 var_11 CAT CAU OBS CAV 179.977 20.000 1
AR8 var_12 CAU OBS CAV CAW 179.975 20.000 1
AR8 var_13 OBS CAV CAW OBT 65.015 20.000 3
AR8 var_14 CAV CAW OBT CAX -179.965 20.000 1
AR8 var_15 CAW OBT CAX CAY 179.984 20.000 1
AR8 var_16 OBT CAX CAY OBU 65.013 20.000 3
AR8 var_17 CAX CAY OBU CAZ -179.969 20.000 1
AR8 var_18 CAY OBU CAZ CBA 179.975 20.000 1
AR8 var_19 OBU CAZ CBA OBV 64.968 20.000 3
AR8 var_20 CAZ CBA OBV CBB 179.992 20.000 1
AR8 var_21 CBA OBV CBB CBC 179.988 20.000 1
AR8 var_22 OBV CBB CBC OBW 64.946 20.000 3
AR8 var_23 CBB CBC OBW CBD 179.999 20.000 1
AR8 var_24 CBC OBW CBD CBE -179.971 20.000 1
AR8 var_25 OBW CBD CBE OBX 65.041 20.000 3
AR8 var_26 CBD CBE OBX CBF 179.977 20.000 1
AR8 var_27 CBE OBX CBF CBG -180.000 20.000 1
AR8 var_28 OBX CBF CBG OBY 65.048 20.000 3
AR8 var_29 CBF CBG OBY CBL 179.996 20.000 1
AR8 var_30 CBG OBY CBL CCD 179.986 20.000 1
AR8 var_31 OBY CBL CCD NBM -179.836 20.000 2
AR8 CONST_7 CBL CCD CAO NCJ 180.000 0.000 0
AR8 CONST_8 CBL CCD NBM NBN 180.000 0.000 0
AR8 CONST_9 CCD NBM NBN NCJ 0.000 0.000 0
AR8 CONST_10 NBM NBN NCJ CBK 180.000 0.000 0
AR8 CONST_11 NBN NCJ CAO CCD 0.000 0.000 0
AR8 var_32 NBN NCJ CBK CAQ -55.293 20.000 1
AR8 var_33 NCJ CBK CAQ CAP -179.994 20.000 3
AR8 var_34 CBK CAQ CAP CB 179.977 20.000 3
AR8 var_35 CAQ CAP CB CA 180.000 20.000 3
AR8 var_36 CAP CB CA N -65.020 20.000 3
AR8 var_37 CB CA C OXT -60.015 20.000 3
AR8 var_38 CB CA N CCC 155.030 20.000 3
AR8 CONST_12 CA N CCC NBQ 180.000 0.000 0
AR8 CONST_13 N CCC NBQ CCI 180.000 0.000 0
AR8 var_39 CCC NBQ CCI CBJ 155.005 20.000 3
AR8 var_40 NBQ CCI CCB OAI -0.014 20.000 3
AR8 var_41 NBQ CCI CBJ CBH -64.961 20.000 3
AR8 var_42 CCI CBJ CBH CBZ -179.975 20.000 3
AR8 var_43 CBJ CBH CBZ OAG -0.002 20.000 3
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
AR8 chir_01 CCI CBJ CCB NBQ negativ
AR8 chir_02 CA N C CB 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
AR8 plan-1 CBZ 0.020
AR8 plan-1 OAA 0.020
AR8 plan-1 OAG 0.020
AR8 plan-1 CBH 0.020
AR8 plan-2 CCB 0.020
AR8 plan-2 CCI 0.020
AR8 plan-2 OAI 0.020
AR8 plan-2 OAC 0.020
AR8 plan-3 NBQ 0.020
AR8 plan-3 CCI 0.020
AR8 plan-3 CCC 0.020
AR8 plan-3 HBQ 0.020
AR8 plan-4 CCC 0.020
AR8 plan-4 NBQ 0.020
AR8 plan-4 OAD 0.020
AR8 plan-4 N 0.020
AR8 plan-4 HBQ 0.020
AR8 plan-4 H 0.020
AR8 plan-5 N 0.020
AR8 plan-5 CCC 0.020
AR8 plan-5 CA 0.020
AR8 plan-5 H 0.020
AR8 plan-6 C 0.020
AR8 plan-6 CA 0.020
AR8 plan-6 OXT 0.020
AR8 plan-6 O 0.020
AR8 plan-7 NCJ 0.020
AR8 plan-7 CBK 0.020
AR8 plan-7 CAO 0.020
AR8 plan-7 NBN 0.020
AR8 plan-7 NBM 0.020
AR8 plan-7 CCD 0.020
AR8 plan-7 HAO 0.020
AR8 plan-7 CBL 0.020
AR8 plan-8 NBO 0.020
AR8 plan-8 CAR 0.020
AR8 plan-8 CCF 0.020
AR8 plan-8 HBO 0.020
AR8 plan-9 CCF 0.020
AR8 plan-9 NBO 0.020
AR8 plan-9 CAM 0.020
AR8 plan-9 CCG 0.020
AR8 plan-9 CAL 0.020
AR8 plan-9 CCE 0.020
AR8 plan-9 CAN 0.020
AR8 plan-9 HAM 0.020
AR8 plan-9 HAL 0.020
AR8 plan-9 NCK 0.020
AR8 plan-9 HAN 0.020
AR8 plan-9 NCL 0.020
AR8 plan-9 HBO 0.020
AR8 plan-10 NCK 0.020
AR8 plan-10 CCE 0.020
AR8 plan-10 OAJ 0.020
AR8 plan-10 OAE 0.020
AR8 plan-11 NCL 0.020
AR8 plan-11 CCG 0.020
AR8 plan-11 OAK 0.020
AR8 plan-11 OAF 0.020
# ------------------------------------------------------
|
