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
|
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
PBS PBS '(2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GA' non-polymer 105 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBS
#
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
PBS O2 O O 0.000 0.000 0.000 0.000
PBS C18 C C 0.000 -0.944 -0.244 -0.720
PBS C19 C CH2 0.000 -0.826 -1.305 -1.784
PBS H191 H H 0.000 -1.002 -0.858 -2.765
PBS H192 H H 0.000 -1.568 -2.086 -1.603
PBS C20 C CH2 0.000 0.578 -1.914 -1.743
PBS H201 H H 0.000 0.752 -2.360 -0.762
PBS H202 H H 0.000 1.318 -1.132 -1.923
PBS C21 C CH2 0.000 0.698 -2.990 -2.824
PBS H211 H H 0.000 0.523 -2.542 -3.804
PBS H212 H H 0.000 -0.044 -3.771 -2.644
PBS C22 C CH2 0.000 2.101 -3.599 -2.782
PBS H221 H H 0.000 2.274 -4.045 -1.801
PBS H222 H H 0.000 2.842 -2.817 -2.962
PBS C23 C CH2 0.000 2.222 -4.676 -3.863
PBS H231 H H 0.000 2.046 -4.229 -4.843
PBS H232 H H 0.000 1.480 -5.457 -3.682
PBS C24 C CH2 0.000 3.625 -5.284 -3.821
PBS H241 H H 0.000 3.800 -5.731 -2.840
PBS H242 H H 0.000 4.366 -4.502 -4.000
PBS C25 C CH3 0.000 3.746 -6.361 -4.901
PBS H253 H H 0.000 3.577 -5.929 -5.855
PBS H252 H H 0.000 4.717 -6.785 -4.876
PBS H251 H H 0.000 3.027 -7.121 -4.729
PBS N N NH1 0.000 -2.101 0.431 -0.569
PBS HN H H 0.000 -2.887 0.227 -1.169
PBS C1 C CH1 0.000 -2.217 1.463 0.465
PBS H1 H H 0.000 -1.633 1.165 1.347
PBS C C CH2 0.000 -1.681 2.790 -0.076
PBS H1A H H 0.000 -0.657 2.652 -0.428
PBS H2A H H 0.000 -1.693 3.539 0.720
PBS OC1 O O2 0.000 -2.504 3.230 -1.158
PBS CG1 C CH1 0.000 -1.955 4.467 -1.617
PBS HG1 H H 0.000 -1.798 5.138 -0.761
PBS CG2 C CH1 0.000 -2.927 5.120 -2.603
PBS HG2 H H 0.000 -2.497 6.060 -2.976
PBS OG3 O OH1 0.000 -4.166 5.390 -1.946
PBS H5 H H 0.000 -4.013 5.992 -1.205
PBS CG3 C CH1 0.000 -3.166 4.165 -3.776
PBS HG3 H H 0.000 -3.692 3.268 -3.421
PBS OG4 O OH1 0.000 -3.951 4.816 -4.777
PBS H4 H H 0.000 -4.806 5.068 -4.403
PBS CG4 C CH1 0.000 -1.808 3.766 -4.367
PBS HG4 H H 0.000 -1.954 2.993 -5.135
PBS OG5 O OH1 0.000 -1.185 4.911 -4.953
PBS HG5 H H 0.000 -1.747 5.257 -5.659
PBS CG C CH1 0.000 -0.921 3.215 -3.249
PBS HG H H 0.000 -1.413 2.349 -2.785
PBS CG5 C CH2 0.000 0.424 2.783 -3.835
PBS HG51 H H 0.000 0.953 3.660 -4.216
PBS HG52 H H 0.000 0.255 2.079 -4.652
PBS OG6 O OH1 0.000 1.208 2.156 -2.818
PBS HG6 H H 0.000 2.058 1.883 -3.190
PBS OG O O2 0.000 -0.706 4.223 -2.261
PBS C2 C CH1 0.000 -3.686 1.628 0.858
PBS H2 H H 0.000 -4.285 1.829 -0.041
PBS O1 O OH1 0.000 -3.815 2.719 1.771
PBS HO1 H H 0.000 -3.352 2.507 2.593
PBS C3 C CH1 0.000 -4.183 0.343 1.525
PBS H3 H H 0.000 -3.584 0.142 2.424
PBS O32 O OH1 0.000 -4.054 -0.748 0.612
PBS H32 H H 0.000 -4.582 -0.570 -0.179
PBS C4 C CH2 0.000 -5.652 0.509 1.917
PBS H41 H H 0.000 -6.259 0.621 1.017
PBS H42 H H 0.000 -5.764 1.397 2.543
PBS C5 C CH2 0.000 -6.114 -0.726 2.694
PBS H51 H H 0.000 -5.506 -0.837 3.594
PBS H52 H H 0.000 -6.001 -1.613 2.068
PBS C6 C CH2 0.000 -7.584 -0.561 3.088
PBS H61 H H 0.000 -8.191 -0.448 2.187
PBS H62 H H 0.000 -7.696 0.328 3.713
PBS C7 C CH2 0.000 -8.046 -1.795 3.864
PBS H71 H H 0.000 -7.438 -1.907 4.765
PBS H72 H H 0.000 -7.933 -2.682 3.238
PBS C8 C CH2 0.000 -9.515 -1.629 4.257
PBS H81 H H 0.000 -10.122 -1.517 3.356
PBS H82 H H 0.000 -9.627 -0.742 4.883
PBS C9 C CH2 0.000 -9.977 -2.865 5.034
PBS H91 H H 0.000 -9.368 -2.977 5.934
PBS H92 H H 0.000 -9.864 -3.752 4.407
PBS C10 C CH2 0.000 -11.447 -2.700 5.427
PBS H101 H H 0.000 -12.054 -2.587 4.526
PBS H102 H H 0.000 -11.558 -1.812 6.053
PBS C11 C CH2 0.000 -11.909 -3.934 6.204
PBS H111 H H 0.000 -11.300 -4.046 7.104
PBS H112 H H 0.000 -11.796 -4.821 5.578
PBS C12 C CH2 0.000 -13.378 -3.768 6.597
PBS H121 H H 0.000 -13.985 -3.656 5.696
PBS H122 H H 0.000 -13.489 -2.880 7.223
PBS C13 C CH2 0.000 -13.840 -5.003 7.374
PBS H131 H H 0.000 -13.231 -5.115 8.274
PBS H132 H H 0.000 -13.727 -5.890 6.747
PBS C14 C CH2 0.000 -15.310 -4.838 7.767
PBS H141 H H 0.000 -15.917 -4.725 6.866
PBS H142 H H 0.000 -15.421 -3.950 8.393
PBS C15 C CH2 0.000 -15.771 -6.073 8.544
PBS H151 H H 0.000 -15.163 -6.185 9.444
PBS H152 H H 0.000 -15.658 -6.960 7.917
PBS C16 C CH2 0.000 -17.241 -5.908 8.937
PBS H161 H H 0.000 -17.847 -5.795 8.036
PBS H162 H H 0.000 -17.352 -5.019 9.562
PBS C17 C CH3 0.000 -17.702 -7.142 9.714
PBS H173 H H 0.000 -17.114 -7.253 10.589
PBS H172 H H 0.000 -18.721 -7.031 9.988
PBS H171 H H 0.000 -17.595 -8.006 9.108
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
PBS O2 n/a C18 START
PBS C18 O2 N .
PBS C19 C18 C20 .
PBS H191 C19 . .
PBS H192 C19 . .
PBS C20 C19 C21 .
PBS H201 C20 . .
PBS H202 C20 . .
PBS C21 C20 C22 .
PBS H211 C21 . .
PBS H212 C21 . .
PBS C22 C21 C23 .
PBS H221 C22 . .
PBS H222 C22 . .
PBS C23 C22 C24 .
PBS H231 C23 . .
PBS H232 C23 . .
PBS C24 C23 C25 .
PBS H241 C24 . .
PBS H242 C24 . .
PBS C25 C24 H251 .
PBS H253 C25 . .
PBS H252 C25 . .
PBS H251 C25 . .
PBS N C18 C1 .
PBS HN N . .
PBS C1 N C2 .
PBS H1 C1 . .
PBS C C1 OC1 .
PBS H1A C . .
PBS H2A C . .
PBS OC1 C CG1 .
PBS CG1 OC1 CG2 .
PBS HG1 CG1 . .
PBS CG2 CG1 CG3 .
PBS HG2 CG2 . .
PBS OG3 CG2 H5 .
PBS H5 OG3 . .
PBS CG3 CG2 CG4 .
PBS HG3 CG3 . .
PBS OG4 CG3 H4 .
PBS H4 OG4 . .
PBS CG4 CG3 CG .
PBS HG4 CG4 . .
PBS OG5 CG4 HG5 .
PBS HG5 OG5 . .
PBS CG CG4 OG .
PBS HG CG . .
PBS CG5 CG OG6 .
PBS HG51 CG5 . .
PBS HG52 CG5 . .
PBS OG6 CG5 HG6 .
PBS HG6 OG6 . .
PBS OG CG . .
PBS C2 C1 C3 .
PBS H2 C2 . .
PBS O1 C2 HO1 .
PBS HO1 O1 . .
PBS C3 C2 C4 .
PBS H3 C3 . .
PBS O32 C3 H32 .
PBS H32 O32 . .
PBS C4 C3 C5 .
PBS H41 C4 . .
PBS H42 C4 . .
PBS C5 C4 C6 .
PBS H51 C5 . .
PBS H52 C5 . .
PBS C6 C5 C7 .
PBS H61 C6 . .
PBS H62 C6 . .
PBS C7 C6 C8 .
PBS H71 C7 . .
PBS H72 C7 . .
PBS C8 C7 C9 .
PBS H81 C8 . .
PBS H82 C8 . .
PBS C9 C8 C10 .
PBS H91 C9 . .
PBS H92 C9 . .
PBS C10 C9 C11 .
PBS H101 C10 . .
PBS H102 C10 . .
PBS C11 C10 C12 .
PBS H111 C11 . .
PBS H112 C11 . .
PBS C12 C11 C13 .
PBS H121 C12 . .
PBS H122 C12 . .
PBS C13 C12 C14 .
PBS H131 C13 . .
PBS H132 C13 . .
PBS C14 C13 C15 .
PBS H141 C14 . .
PBS H142 C14 . .
PBS C15 C14 C16 .
PBS H151 C15 . .
PBS H152 C15 . .
PBS C16 C15 C17 .
PBS H161 C16 . .
PBS H162 C16 . .
PBS C17 C16 H171 .
PBS H173 C17 . .
PBS H172 C17 . .
PBS H171 C17 . END
PBS CG1 OG . 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
PBS C17 C16 single 1.513 0.020
PBS H171 C17 single 1.059 0.020
PBS H172 C17 single 1.059 0.020
PBS H173 C17 single 1.059 0.020
PBS C16 C15 single 1.524 0.020
PBS H161 C16 single 1.092 0.020
PBS H162 C16 single 1.092 0.020
PBS C15 C14 single 1.524 0.020
PBS H151 C15 single 1.092 0.020
PBS H152 C15 single 1.092 0.020
PBS C14 C13 single 1.524 0.020
PBS H141 C14 single 1.092 0.020
PBS H142 C14 single 1.092 0.020
PBS C13 C12 single 1.524 0.020
PBS H131 C13 single 1.092 0.020
PBS H132 C13 single 1.092 0.020
PBS C12 C11 single 1.524 0.020
PBS H121 C12 single 1.092 0.020
PBS H122 C12 single 1.092 0.020
PBS C11 C10 single 1.524 0.020
PBS H111 C11 single 1.092 0.020
PBS H112 C11 single 1.092 0.020
PBS C10 C9 single 1.524 0.020
PBS H101 C10 single 1.092 0.020
PBS H102 C10 single 1.092 0.020
PBS C9 C8 single 1.524 0.020
PBS H91 C9 single 1.092 0.020
PBS H92 C9 single 1.092 0.020
PBS C8 C7 single 1.524 0.020
PBS H81 C8 single 1.092 0.020
PBS H82 C8 single 1.092 0.020
PBS C7 C6 single 1.524 0.020
PBS H71 C7 single 1.092 0.020
PBS H72 C7 single 1.092 0.020
PBS C6 C5 single 1.524 0.020
PBS H61 C6 single 1.092 0.020
PBS H62 C6 single 1.092 0.020
PBS C5 C4 single 1.524 0.020
PBS H51 C5 single 1.092 0.020
PBS H52 C5 single 1.092 0.020
PBS C4 C3 single 1.524 0.020
PBS H41 C4 single 1.092 0.020
PBS H42 C4 single 1.092 0.020
PBS O32 C3 single 1.432 0.020
PBS C3 C2 single 1.524 0.020
PBS H3 C3 single 1.099 0.020
PBS H32 O32 single 0.967 0.020
PBS O1 C2 single 1.432 0.020
PBS C2 C1 single 1.524 0.020
PBS H2 C2 single 1.099 0.020
PBS HO1 O1 single 0.967 0.020
PBS C1 N single 1.450 0.020
PBS C C1 single 1.524 0.020
PBS H1 C1 single 1.099 0.020
PBS N C18 single 1.330 0.020
PBS HN N single 1.010 0.020
PBS C18 O2 double 1.220 0.020
PBS C19 C18 single 1.510 0.020
PBS C20 C19 single 1.524 0.020
PBS H191 C19 single 1.092 0.020
PBS H192 C19 single 1.092 0.020
PBS C21 C20 single 1.524 0.020
PBS H201 C20 single 1.092 0.020
PBS H202 C20 single 1.092 0.020
PBS C22 C21 single 1.524 0.020
PBS H211 C21 single 1.092 0.020
PBS H212 C21 single 1.092 0.020
PBS C23 C22 single 1.524 0.020
PBS H221 C22 single 1.092 0.020
PBS H222 C22 single 1.092 0.020
PBS C24 C23 single 1.524 0.020
PBS H231 C23 single 1.092 0.020
PBS H232 C23 single 1.092 0.020
PBS C25 C24 single 1.513 0.020
PBS H241 C24 single 1.092 0.020
PBS H242 C24 single 1.092 0.020
PBS H251 C25 single 1.059 0.020
PBS H252 C25 single 1.059 0.020
PBS H253 C25 single 1.059 0.020
PBS OC1 C single 1.426 0.020
PBS H1A C single 1.092 0.020
PBS H2A C single 1.092 0.020
PBS CG1 OC1 single 1.426 0.020
PBS CG1 OG single 1.426 0.020
PBS CG2 CG1 single 1.524 0.020
PBS HG1 CG1 single 1.099 0.020
PBS OG CG single 1.426 0.020
PBS CG5 CG single 1.524 0.020
PBS CG CG4 single 1.524 0.020
PBS HG CG single 1.099 0.020
PBS OG6 CG5 single 1.432 0.020
PBS HG51 CG5 single 1.092 0.020
PBS HG52 CG5 single 1.092 0.020
PBS HG6 OG6 single 0.967 0.020
PBS OG5 CG4 single 1.432 0.020
PBS CG4 CG3 single 1.524 0.020
PBS HG4 CG4 single 1.099 0.020
PBS HG5 OG5 single 0.967 0.020
PBS OG4 CG3 single 1.432 0.020
PBS CG3 CG2 single 1.524 0.020
PBS HG3 CG3 single 1.099 0.020
PBS H4 OG4 single 0.967 0.020
PBS OG3 CG2 single 1.432 0.020
PBS HG2 CG2 single 1.099 0.020
PBS H5 OG3 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
PBS O2 C18 C19 120.500 3.000
PBS O2 C18 N 123.000 3.000
PBS C19 C18 N 116.500 3.000
PBS C18 C19 H191 109.470 3.000
PBS C18 C19 H192 109.470 3.000
PBS C18 C19 C20 109.470 3.000
PBS H191 C19 H192 107.900 3.000
PBS H191 C19 C20 109.470 3.000
PBS H192 C19 C20 109.470 3.000
PBS C19 C20 H201 109.470 3.000
PBS C19 C20 H202 109.470 3.000
PBS C19 C20 C21 111.000 3.000
PBS H201 C20 H202 107.900 3.000
PBS H201 C20 C21 109.470 3.000
PBS H202 C20 C21 109.470 3.000
PBS C20 C21 H211 109.470 3.000
PBS C20 C21 H212 109.470 3.000
PBS C20 C21 C22 111.000 3.000
PBS H211 C21 H212 107.900 3.000
PBS H211 C21 C22 109.470 3.000
PBS H212 C21 C22 109.470 3.000
PBS C21 C22 H221 109.470 3.000
PBS C21 C22 H222 109.470 3.000
PBS C21 C22 C23 111.000 3.000
PBS H221 C22 H222 107.900 3.000
PBS H221 C22 C23 109.470 3.000
PBS H222 C22 C23 109.470 3.000
PBS C22 C23 H231 109.470 3.000
PBS C22 C23 H232 109.470 3.000
PBS C22 C23 C24 111.000 3.000
PBS H231 C23 H232 107.900 3.000
PBS H231 C23 C24 109.470 3.000
PBS H232 C23 C24 109.470 3.000
PBS C23 C24 H241 109.470 3.000
PBS C23 C24 H242 109.470 3.000
PBS C23 C24 C25 111.000 3.000
PBS H241 C24 H242 107.900 3.000
PBS H241 C24 C25 109.470 3.000
PBS H242 C24 C25 109.470 3.000
PBS C24 C25 H253 109.470 3.000
PBS C24 C25 H252 109.470 3.000
PBS C24 C25 H251 109.470 3.000
PBS H253 C25 H252 109.470 3.000
PBS H253 C25 H251 109.470 3.000
PBS H252 C25 H251 109.470 3.000
PBS C18 N HN 120.000 3.000
PBS C18 N C1 121.500 3.000
PBS HN N C1 118.500 3.000
PBS N C1 H1 108.550 3.000
PBS N C1 C 110.000 3.000
PBS N C1 C2 110.000 3.000
PBS H1 C1 C 108.340 3.000
PBS H1 C1 C2 108.340 3.000
PBS C C1 C2 111.000 3.000
PBS C1 C H1A 109.470 3.000
PBS C1 C H2A 109.470 3.000
PBS C1 C OC1 109.470 3.000
PBS H1A C H2A 107.900 3.000
PBS H1A C OC1 109.470 3.000
PBS H2A C OC1 109.470 3.000
PBS C OC1 CG1 111.800 3.000
PBS OC1 CG1 HG1 109.470 3.000
PBS OC1 CG1 CG2 109.470 3.000
PBS OC1 CG1 OG 109.470 3.000
PBS HG1 CG1 CG2 108.340 3.000
PBS HG1 CG1 OG 109.470 3.000
PBS CG2 CG1 OG 109.470 3.000
PBS CG1 CG2 HG2 108.340 3.000
PBS CG1 CG2 OG3 109.470 3.000
PBS CG1 CG2 CG3 111.000 3.000
PBS HG2 CG2 OG3 109.470 3.000
PBS HG2 CG2 CG3 108.340 3.000
PBS OG3 CG2 CG3 109.470 3.000
PBS CG2 OG3 H5 109.470 3.000
PBS CG2 CG3 HG3 108.340 3.000
PBS CG2 CG3 OG4 109.470 3.000
PBS CG2 CG3 CG4 111.000 3.000
PBS HG3 CG3 OG4 109.470 3.000
PBS HG3 CG3 CG4 108.340 3.000
PBS OG4 CG3 CG4 109.470 3.000
PBS CG3 OG4 H4 109.470 3.000
PBS CG3 CG4 HG4 108.340 3.000
PBS CG3 CG4 OG5 109.470 3.000
PBS CG3 CG4 CG 111.000 3.000
PBS HG4 CG4 OG5 109.470 3.000
PBS HG4 CG4 CG 108.340 3.000
PBS OG5 CG4 CG 109.470 3.000
PBS CG4 OG5 HG5 109.470 3.000
PBS CG4 CG HG 108.340 3.000
PBS CG4 CG CG5 111.000 3.000
PBS CG4 CG OG 109.470 3.000
PBS HG CG CG5 108.340 3.000
PBS HG CG OG 109.470 3.000
PBS CG5 CG OG 109.470 3.000
PBS CG CG5 HG51 109.470 3.000
PBS CG CG5 HG52 109.470 3.000
PBS CG CG5 OG6 109.470 3.000
PBS HG51 CG5 HG52 107.900 3.000
PBS HG51 CG5 OG6 109.470 3.000
PBS HG52 CG5 OG6 109.470 3.000
PBS CG5 OG6 HG6 109.470 3.000
PBS CG OG CG1 111.800 3.000
PBS C1 C2 H2 108.340 3.000
PBS C1 C2 O1 109.470 3.000
PBS C1 C2 C3 111.000 3.000
PBS H2 C2 O1 109.470 3.000
PBS H2 C2 C3 108.340 3.000
PBS O1 C2 C3 109.470 3.000
PBS C2 O1 HO1 109.470 3.000
PBS C2 C3 H3 108.340 3.000
PBS C2 C3 O32 109.470 3.000
PBS C2 C3 C4 111.000 3.000
PBS H3 C3 O32 109.470 3.000
PBS H3 C3 C4 108.340 3.000
PBS O32 C3 C4 109.470 3.000
PBS C3 O32 H32 109.470 3.000
PBS C3 C4 H41 109.470 3.000
PBS C3 C4 H42 109.470 3.000
PBS C3 C4 C5 111.000 3.000
PBS H41 C4 H42 107.900 3.000
PBS H41 C4 C5 109.470 3.000
PBS H42 C4 C5 109.470 3.000
PBS C4 C5 H51 109.470 3.000
PBS C4 C5 H52 109.470 3.000
PBS C4 C5 C6 111.000 3.000
PBS H51 C5 H52 107.900 3.000
PBS H51 C5 C6 109.470 3.000
PBS H52 C5 C6 109.470 3.000
PBS C5 C6 H61 109.470 3.000
PBS C5 C6 H62 109.470 3.000
PBS C5 C6 C7 111.000 3.000
PBS H61 C6 H62 107.900 3.000
PBS H61 C6 C7 109.470 3.000
PBS H62 C6 C7 109.470 3.000
PBS C6 C7 H71 109.470 3.000
PBS C6 C7 H72 109.470 3.000
PBS C6 C7 C8 111.000 3.000
PBS H71 C7 H72 107.900 3.000
PBS H71 C7 C8 109.470 3.000
PBS H72 C7 C8 109.470 3.000
PBS C7 C8 H81 109.470 3.000
PBS C7 C8 H82 109.470 3.000
PBS C7 C8 C9 111.000 3.000
PBS H81 C8 H82 107.900 3.000
PBS H81 C8 C9 109.470 3.000
PBS H82 C8 C9 109.470 3.000
PBS C8 C9 H91 109.470 3.000
PBS C8 C9 H92 109.470 3.000
PBS C8 C9 C10 111.000 3.000
PBS H91 C9 H92 107.900 3.000
PBS H91 C9 C10 109.470 3.000
PBS H92 C9 C10 109.470 3.000
PBS C9 C10 H101 109.470 3.000
PBS C9 C10 H102 109.470 3.000
PBS C9 C10 C11 111.000 3.000
PBS H101 C10 H102 107.900 3.000
PBS H101 C10 C11 109.470 3.000
PBS H102 C10 C11 109.470 3.000
PBS C10 C11 H111 109.470 3.000
PBS C10 C11 H112 109.470 3.000
PBS C10 C11 C12 111.000 3.000
PBS H111 C11 H112 107.900 3.000
PBS H111 C11 C12 109.470 3.000
PBS H112 C11 C12 109.470 3.000
PBS C11 C12 H121 109.470 3.000
PBS C11 C12 H122 109.470 3.000
PBS C11 C12 C13 111.000 3.000
PBS H121 C12 H122 107.900 3.000
PBS H121 C12 C13 109.470 3.000
PBS H122 C12 C13 109.470 3.000
PBS C12 C13 H131 109.470 3.000
PBS C12 C13 H132 109.470 3.000
PBS C12 C13 C14 111.000 3.000
PBS H131 C13 H132 107.900 3.000
PBS H131 C13 C14 109.470 3.000
PBS H132 C13 C14 109.470 3.000
PBS C13 C14 H141 109.470 3.000
PBS C13 C14 H142 109.470 3.000
PBS C13 C14 C15 111.000 3.000
PBS H141 C14 H142 107.900 3.000
PBS H141 C14 C15 109.470 3.000
PBS H142 C14 C15 109.470 3.000
PBS C14 C15 H151 109.470 3.000
PBS C14 C15 H152 109.470 3.000
PBS C14 C15 C16 111.000 3.000
PBS H151 C15 H152 107.900 3.000
PBS H151 C15 C16 109.470 3.000
PBS H152 C15 C16 109.470 3.000
PBS C15 C16 H161 109.470 3.000
PBS C15 C16 H162 109.470 3.000
PBS C15 C16 C17 111.000 3.000
PBS H161 C16 H162 107.900 3.000
PBS H161 C16 C17 109.470 3.000
PBS H162 C16 C17 109.470 3.000
PBS C16 C17 H173 109.470 3.000
PBS C16 C17 H172 109.470 3.000
PBS C16 C17 H171 109.470 3.000
PBS H173 C17 H172 109.470 3.000
PBS H173 C17 H171 109.470 3.000
PBS H172 C17 H171 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
PBS var_1 O2 C18 C19 C20 -0.056 20.000 3
PBS var_2 C18 C19 C20 C21 -179.970 20.000 3
PBS var_3 C19 C20 C21 C22 -179.967 20.000 3
PBS var_4 C20 C21 C22 C23 179.979 20.000 3
PBS var_5 C21 C22 C23 C24 179.976 20.000 3
PBS var_6 C22 C23 C24 C25 -179.979 20.000 3
PBS var_7 C23 C24 C25 H251 -60.005 20.000 3
PBS CONST_1 O2 C18 N C1 0.000 0.000 0
PBS var_8 C18 N C1 C2 -155.009 20.000 3
PBS var_9 N C1 C OC1 64.448 20.000 3
PBS var_10 C1 C OC1 CG1 179.990 20.000 1
PBS var_11 C OC1 CG1 CG2 -169.824 20.000 1
PBS var_12 OC1 CG1 OG CG 60.000 20.000 1
PBS var_13 OC1 CG1 CG2 CG3 -60.000 20.000 3
PBS var_14 CG1 CG2 OG3 H5 60.364 20.000 1
PBS var_15 CG1 CG2 CG3 CG4 -60.000 20.000 3
PBS var_16 CG2 CG3 OG4 H4 -60.747 20.000 1
PBS var_17 CG2 CG3 CG4 CG 60.000 20.000 3
PBS var_18 CG3 CG4 OG5 HG5 -60.442 20.000 1
PBS var_19 CG3 CG4 CG OG -60.000 20.000 3
PBS var_20 CG4 CG CG5 OG6 -174.709 20.000 3
PBS var_21 CG CG5 OG6 HG6 179.975 20.000 1
PBS var_22 CG4 CG OG CG1 60.000 20.000 1
PBS var_23 N C1 C2 C3 65.504 20.000 3
PBS var_24 C1 C2 O1 HO1 -64.998 20.000 1
PBS var_25 C1 C2 C3 C4 179.991 20.000 3
PBS var_26 C2 C3 O32 H32 -59.995 20.000 1
PBS var_27 C2 C3 C4 C5 -174.992 20.000 3
PBS var_28 C3 C4 C5 C6 179.995 20.000 3
PBS var_29 C4 C5 C6 C7 180.000 20.000 3
PBS var_30 C5 C6 C7 C8 -179.995 20.000 3
PBS var_31 C6 C7 C8 C9 179.988 20.000 3
PBS var_32 C7 C8 C9 C10 179.995 20.000 3
PBS var_33 C8 C9 C10 C11 -179.988 20.000 3
PBS var_34 C9 C10 C11 C12 -179.995 20.000 3
PBS var_35 C10 C11 C12 C13 180.000 20.000 3
PBS var_36 C11 C12 C13 C14 179.995 20.000 3
PBS var_37 C12 C13 C14 C15 179.988 20.000 3
PBS var_38 C13 C14 C15 C16 -179.995 20.000 3
PBS var_39 C14 C15 C16 C17 -179.988 20.000 3
PBS var_40 C15 C16 C17 H171 -60.018 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
PBS chir_01 C3 C4 O32 C2 negativ
PBS chir_02 C2 C3 O1 C1 negativ
PBS chir_03 C1 C2 N C negativ
PBS chir_04 CG1 OC1 OG CG2 negativ
PBS chir_05 CG OG CG5 CG4 positiv
PBS chir_06 CG4 CG OG5 CG3 positiv
PBS chir_07 CG3 CG4 OG4 CG2 positiv
PBS chir_08 CG2 CG1 CG3 OG3 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
PBS plan-1 N 0.020
PBS plan-1 C1 0.020
PBS plan-1 C18 0.020
PBS plan-1 HN 0.020
PBS plan-2 C18 0.020
PBS plan-2 N 0.020
PBS plan-2 O2 0.020
PBS plan-2 C19 0.020
PBS plan-2 HN 0.020
# ------------------------------------------------------
|
