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
|
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
AB2 AB2 '"[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{I' non-polymer 88 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AB2
#
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
AB2 O6 O O 0.000 0.000 0.000 0.000
AB2 C25 C C 0.000 -0.918 -0.326 0.725
AB2 N3 N NH1 0.000 -0.713 -0.471 2.050
AB2 HN3 H H 0.000 -1.476 -0.742 2.653
AB2 C26 C CH1 0.000 0.618 -0.236 2.614
AB2 H26 H H 0.000 1.128 0.569 2.067
AB2 C34 C CR6 0.000 1.441 -1.506 2.566
AB2 C33 C CR16 0.000 2.113 -2.102 1.514
AB2 H33 H H 0.000 2.094 -1.645 0.533
AB2 C32 C CR16 0.000 2.808 -3.280 1.711
AB2 H32 H H 0.000 3.333 -3.743 0.885
AB2 C31 C CR16 0.000 2.832 -3.866 2.962
AB2 H31 H H 0.000 3.377 -4.789 3.118
AB2 C30 C CR16 0.000 2.161 -3.274 4.015
AB2 H30 H H 0.000 2.180 -3.734 4.995
AB2 C29 C CR6 0.000 1.464 -2.092 3.819
AB2 C28 C CH2 0.000 0.660 -1.256 4.792
AB2 H281 H H 0.000 1.181 -1.138 5.745
AB2 H282 H H 0.000 -0.328 -1.686 4.970
AB2 C27 C CH1 0.000 0.509 0.121 4.112
AB2 H27 H H 0.000 -0.471 0.562 4.338
AB2 O7 O OH1 0.000 1.564 1.003 4.501
AB2 HO7 H H 0.000 1.477 1.213 5.441
AB2 O5 O O2 0.000 -2.142 -0.542 0.207
AB2 C24 C CH2 0.000 -2.364 -0.386 -1.220
AB2 H241 H H 0.000 -1.719 -1.077 -1.766
AB2 H242 H H 0.000 -2.129 0.639 -1.515
AB2 C23 C CR5 0.000 -3.806 -0.683 -1.539
AB2 C22 C CR15 0.000 -4.772 -1.043 -0.663
AB2 H22 H H 0.000 -4.664 -1.174 0.407
AB2 N4 N NRD5 0.000 -4.383 -0.644 -2.746
AB2 N5 N NRD5 0.000 -5.624 -0.964 -2.625
AB2 N2 N NR5 0.000 -5.902 -1.205 -1.391
AB2 C14 C CH1 0.000 -7.212 -1.595 -0.868
AB2 H14 H H 0.000 -7.798 -2.073 -1.665
AB2 C15 C CH2 0.000 -7.027 -2.579 0.290
AB2 H151 H H 0.000 -7.995 -2.779 0.755
AB2 H152 H H 0.000 -6.351 -2.147 1.030
AB2 C16 C CR6 0.000 -6.445 -3.867 -0.235
AB2 C21 C CR16 0.000 -7.275 -4.831 -0.776
AB2 H21 H H 0.000 -8.344 -4.662 -0.820
AB2 C20 C CR16 0.000 -6.740 -6.010 -1.261
AB2 H20 H H 0.000 -7.389 -6.763 -1.691
AB2 C19 C CR16 0.000 -5.376 -6.228 -1.196
AB2 H19 H H 0.000 -4.958 -7.153 -1.573
AB2 C18 C CR16 0.000 -4.547 -5.266 -0.651
AB2 H18 H H 0.000 -3.479 -5.438 -0.601
AB2 C17 C CR16 0.000 -5.081 -4.086 -0.170
AB2 H17 H H 0.000 -4.432 -3.332 0.257
AB2 C13 C CH1 0.000 -7.951 -0.353 -0.367
AB2 H13 H H 0.000 -8.019 0.385 -1.178
AB2 O4 O OH1 0.000 -7.239 0.214 0.734
AB2 HO4 H H 0.000 -7.180 -0.436 1.448
AB2 C12 C CH2 0.000 -9.360 -0.744 0.085
AB2 H121 H H 0.000 -9.293 -1.398 0.957
AB2 H122 H H 0.000 -9.868 -1.271 -0.726
AB2 N1 N N 0.000 -10.114 0.462 0.434
AB2 C8 C CH2 0.000 -10.009 1.028 1.781
AB2 H81 H H 0.000 -10.225 2.098 1.742
AB2 H82 H H 0.000 -8.997 0.876 2.160
AB2 C9 C CH1 0.000 -11.012 0.336 2.706
AB2 H9 H H 0.000 -12.018 0.399 2.268
AB2 C11 C CH3 0.000 -11.006 1.025 4.071
AB2 H113 H H 0.000 -11.701 0.546 4.712
AB2 H112 H H 0.000 -10.037 0.964 4.494
AB2 H111 H H 0.000 -11.277 2.043 3.956
AB2 C10 C CH3 0.000 -10.620 -1.133 2.873
AB2 H103 H H 0.000 -11.260 -1.591 3.583
AB2 H102 H H 0.000 -10.712 -1.632 1.943
AB2 H101 H H 0.000 -9.618 -1.196 3.210
AB2 S1 S ST 0.000 -11.087 1.185 -0.694
AB2 O2 O OS 0.000 -11.290 0.212 -1.710
AB2 O3 O OS 0.000 -12.116 1.834 0.041
AB2 C5 C CR6 0.000 -10.151 2.475 -1.448
AB2 C4 C CR16 0.000 -9.393 2.209 -2.574
AB2 H4 H H 0.000 -9.375 1.210 -2.991
AB2 C3 C CR16 0.000 -8.658 3.218 -3.166
AB2 H3 H H 0.000 -8.064 3.010 -4.047
AB2 C6 C CR16 0.000 -10.176 3.749 -0.913
AB2 H6 H H 0.000 -10.774 3.954 -0.034
AB2 C7 C CR16 0.000 -9.438 4.760 -1.497
AB2 H7 H H 0.000 -9.450 5.755 -1.071
AB2 C2 C CR6 0.000 -8.681 4.498 -2.631
AB2 O1 O O2 0.000 -7.959 5.493 -3.212
AB2 C1 C CH3 0.000 -8.187 6.673 -2.439
AB2 H13A H H 0.000 -9.220 6.906 -2.445
AB2 H12 H H 0.000 -7.867 6.511 -1.442
AB2 H11 H H 0.000 -7.642 7.480 -2.857
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
AB2 O6 n/a C25 START
AB2 C25 O6 O5 .
AB2 N3 C25 C26 .
AB2 HN3 N3 . .
AB2 C26 N3 C34 .
AB2 H26 C26 . .
AB2 C34 C26 C29 .
AB2 C33 C34 C32 .
AB2 H33 C33 . .
AB2 C32 C33 C31 .
AB2 H32 C32 . .
AB2 C31 C32 C30 .
AB2 H31 C31 . .
AB2 C30 C31 H30 .
AB2 H30 C30 . .
AB2 C29 C34 C28 .
AB2 C28 C29 C27 .
AB2 H281 C28 . .
AB2 H282 C28 . .
AB2 C27 C28 O7 .
AB2 H27 C27 . .
AB2 O7 C27 HO7 .
AB2 HO7 O7 . .
AB2 O5 C25 C24 .
AB2 C24 O5 C23 .
AB2 H241 C24 . .
AB2 H242 C24 . .
AB2 C23 C24 N4 .
AB2 C22 C23 H22 .
AB2 H22 C22 . .
AB2 N4 C23 N5 .
AB2 N5 N4 N2 .
AB2 N2 N5 C14 .
AB2 C14 N2 C13 .
AB2 H14 C14 . .
AB2 C15 C14 C16 .
AB2 H151 C15 . .
AB2 H152 C15 . .
AB2 C16 C15 C21 .
AB2 C21 C16 C20 .
AB2 H21 C21 . .
AB2 C20 C21 C19 .
AB2 H20 C20 . .
AB2 C19 C20 C18 .
AB2 H19 C19 . .
AB2 C18 C19 C17 .
AB2 H18 C18 . .
AB2 C17 C18 H17 .
AB2 H17 C17 . .
AB2 C13 C14 C12 .
AB2 H13 C13 . .
AB2 O4 C13 HO4 .
AB2 HO4 O4 . .
AB2 C12 C13 N1 .
AB2 H121 C12 . .
AB2 H122 C12 . .
AB2 N1 C12 S1 .
AB2 C8 N1 C9 .
AB2 H81 C8 . .
AB2 H82 C8 . .
AB2 C9 C8 C10 .
AB2 H9 C9 . .
AB2 C11 C9 H111 .
AB2 H113 C11 . .
AB2 H112 C11 . .
AB2 H111 C11 . .
AB2 C10 C9 H101 .
AB2 H103 C10 . .
AB2 H102 C10 . .
AB2 H101 C10 . .
AB2 S1 N1 C5 .
AB2 O2 S1 . .
AB2 O3 S1 . .
AB2 C5 S1 C6 .
AB2 C4 C5 C3 .
AB2 H4 C4 . .
AB2 C3 C4 H3 .
AB2 H3 C3 . .
AB2 C6 C5 C7 .
AB2 H6 C6 . .
AB2 C7 C6 C2 .
AB2 H7 C7 . .
AB2 C2 C7 O1 .
AB2 O1 C2 C1 .
AB2 C1 O1 H11 .
AB2 H13A C1 . .
AB2 H12 C1 . .
AB2 H11 C1 . END
AB2 C2 C3 . ADD
AB2 C16 C17 . ADD
AB2 N2 C22 . ADD
AB2 C26 C27 . ADD
AB2 C29 C30 . 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
AB2 C1 O1 single 1.426 0.020
AB2 H11 C1 single 1.059 0.020
AB2 H12 C1 single 1.059 0.020
AB2 H13A C1 single 1.059 0.020
AB2 O1 C2 single 1.370 0.020
AB2 C2 C3 double 1.390 0.020
AB2 C2 C7 single 1.390 0.020
AB2 C3 C4 single 1.390 0.020
AB2 H3 C3 single 1.083 0.020
AB2 C4 C5 double 1.390 0.020
AB2 H4 C4 single 1.083 0.020
AB2 C6 C5 single 1.390 0.020
AB2 C5 S1 single 1.595 0.020
AB2 C7 C6 double 1.390 0.020
AB2 H6 C6 single 1.083 0.020
AB2 H7 C7 single 1.083 0.020
AB2 O2 S1 double 1.436 0.020
AB2 O3 S1 double 1.436 0.020
AB2 S1 N1 single 1.520 0.020
AB2 C8 N1 single 1.455 0.020
AB2 N1 C12 single 1.455 0.020
AB2 C9 C8 single 1.524 0.020
AB2 H81 C8 single 1.092 0.020
AB2 H82 C8 single 1.092 0.020
AB2 C10 C9 single 1.524 0.020
AB2 C11 C9 single 1.524 0.020
AB2 H9 C9 single 1.099 0.020
AB2 H101 C10 single 1.059 0.020
AB2 H102 C10 single 1.059 0.020
AB2 H103 C10 single 1.059 0.020
AB2 H111 C11 single 1.059 0.020
AB2 H112 C11 single 1.059 0.020
AB2 H113 C11 single 1.059 0.020
AB2 C12 C13 single 1.524 0.020
AB2 H121 C12 single 1.092 0.020
AB2 H122 C12 single 1.092 0.020
AB2 O4 C13 single 1.432 0.020
AB2 C13 C14 single 1.524 0.020
AB2 H13 C13 single 1.099 0.020
AB2 HO4 O4 single 0.967 0.020
AB2 C15 C14 single 1.524 0.020
AB2 C14 N2 single 1.485 0.020
AB2 H14 C14 single 1.099 0.020
AB2 C16 C15 single 1.511 0.020
AB2 H151 C15 single 1.092 0.020
AB2 H152 C15 single 1.092 0.020
AB2 C16 C17 double 1.390 0.020
AB2 C21 C16 single 1.390 0.020
AB2 C17 C18 single 1.390 0.020
AB2 H17 C17 single 1.083 0.020
AB2 C18 C19 double 1.390 0.020
AB2 H18 C18 single 1.083 0.020
AB2 C19 C20 single 1.390 0.020
AB2 H19 C19 single 1.083 0.020
AB2 C20 C21 double 1.390 0.020
AB2 H20 C20 single 1.083 0.020
AB2 H21 C21 single 1.083 0.020
AB2 N2 C22 single 1.337 0.020
AB2 N2 N5 single 1.402 0.020
AB2 C22 C23 double 1.387 0.020
AB2 H22 C22 single 1.083 0.020
AB2 C23 C24 single 1.510 0.020
AB2 N4 C23 single 1.350 0.020
AB2 C24 O5 single 1.426 0.020
AB2 H241 C24 single 1.092 0.020
AB2 H242 C24 single 1.092 0.020
AB2 O5 C25 single 1.454 0.020
AB2 C25 O6 double 1.220 0.020
AB2 N3 C25 single 1.330 0.020
AB2 C26 N3 single 1.450 0.020
AB2 HN3 N3 single 1.010 0.020
AB2 C26 C27 single 1.524 0.020
AB2 C34 C26 single 1.480 0.020
AB2 H26 C26 single 1.099 0.020
AB2 O7 C27 single 1.432 0.020
AB2 C27 C28 single 1.524 0.020
AB2 H27 C27 single 1.099 0.020
AB2 HO7 O7 single 0.967 0.020
AB2 C28 C29 single 1.511 0.020
AB2 H281 C28 single 1.092 0.020
AB2 H282 C28 single 1.092 0.020
AB2 C29 C30 double 1.390 0.020
AB2 C29 C34 single 1.487 0.020
AB2 C30 C31 single 1.390 0.020
AB2 H30 C30 single 1.083 0.020
AB2 C31 C32 double 1.390 0.020
AB2 H31 C31 single 1.083 0.020
AB2 C32 C33 single 1.390 0.020
AB2 H32 C32 single 1.083 0.020
AB2 C33 C34 double 1.390 0.020
AB2 H33 C33 single 1.083 0.020
AB2 N5 N4 double 1.404 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
AB2 O6 C25 N3 123.000 3.000
AB2 O6 C25 O5 119.000 3.000
AB2 N3 C25 O5 118.000 3.000
AB2 C25 N3 HN3 120.000 3.000
AB2 C25 N3 C26 121.500 3.000
AB2 HN3 N3 C26 118.500 3.000
AB2 N3 C26 H26 108.550 3.000
AB2 N3 C26 C34 109.470 3.000
AB2 N3 C26 C27 110.000 3.000
AB2 H26 C26 C34 109.470 3.000
AB2 H26 C26 C27 108.340 3.000
AB2 C34 C26 C27 109.470 3.000
AB2 C26 C34 C33 120.000 3.000
AB2 C26 C34 C29 120.000 3.000
AB2 C33 C34 C29 120.000 3.000
AB2 C34 C33 H33 120.000 3.000
AB2 C34 C33 C32 120.000 3.000
AB2 H33 C33 C32 120.000 3.000
AB2 C33 C32 H32 120.000 3.000
AB2 C33 C32 C31 120.000 3.000
AB2 H32 C32 C31 120.000 3.000
AB2 C32 C31 H31 120.000 3.000
AB2 C32 C31 C30 120.000 3.000
AB2 H31 C31 C30 120.000 3.000
AB2 C31 C30 H30 120.000 3.000
AB2 C31 C30 C29 120.000 3.000
AB2 H30 C30 C29 120.000 3.000
AB2 C34 C29 C28 120.000 3.000
AB2 C34 C29 C30 120.000 3.000
AB2 C28 C29 C30 120.000 3.000
AB2 C29 C28 H281 109.470 3.000
AB2 C29 C28 H282 109.470 3.000
AB2 C29 C28 C27 109.470 3.000
AB2 H281 C28 H282 107.900 3.000
AB2 H281 C28 C27 109.470 3.000
AB2 H282 C28 C27 109.470 3.000
AB2 C28 C27 H27 108.340 3.000
AB2 C28 C27 O7 109.470 3.000
AB2 C28 C27 C26 111.000 3.000
AB2 H27 C27 O7 109.470 3.000
AB2 H27 C27 C26 108.340 3.000
AB2 O7 C27 C26 109.470 3.000
AB2 C27 O7 HO7 109.470 3.000
AB2 C25 O5 C24 120.000 3.000
AB2 O5 C24 H241 109.470 3.000
AB2 O5 C24 H242 109.470 3.000
AB2 O5 C24 C23 109.500 3.000
AB2 H241 C24 H242 107.900 3.000
AB2 H241 C24 C23 109.470 3.000
AB2 H242 C24 C23 109.470 3.000
AB2 C24 C23 C22 126.000 3.000
AB2 C24 C23 N4 126.000 3.000
AB2 C22 C23 N4 108.000 3.000
AB2 C23 C22 H22 126.000 3.000
AB2 C23 C22 N2 108.000 3.000
AB2 H22 C22 N2 126.000 3.000
AB2 C23 N4 N5 108.000 3.000
AB2 N4 N5 N2 108.000 3.000
AB2 N5 N2 C14 108.000 3.000
AB2 N5 N2 C22 108.000 3.000
AB2 C14 N2 C22 126.000 3.000
AB2 N2 C14 H14 109.470 3.000
AB2 N2 C14 C15 109.470 3.000
AB2 N2 C14 C13 109.470 3.000
AB2 H14 C14 C15 108.340 3.000
AB2 H14 C14 C13 108.340 3.000
AB2 C15 C14 C13 111.000 3.000
AB2 C14 C15 H151 109.470 3.000
AB2 C14 C15 H152 109.470 3.000
AB2 C14 C15 C16 109.470 3.000
AB2 H151 C15 H152 107.900 3.000
AB2 H151 C15 C16 109.470 3.000
AB2 H152 C15 C16 109.470 3.000
AB2 C15 C16 C21 120.000 3.000
AB2 C15 C16 C17 120.000 3.000
AB2 C21 C16 C17 120.000 3.000
AB2 C16 C21 H21 120.000 3.000
AB2 C16 C21 C20 120.000 3.000
AB2 H21 C21 C20 120.000 3.000
AB2 C21 C20 H20 120.000 3.000
AB2 C21 C20 C19 120.000 3.000
AB2 H20 C20 C19 120.000 3.000
AB2 C20 C19 H19 120.000 3.000
AB2 C20 C19 C18 120.000 3.000
AB2 H19 C19 C18 120.000 3.000
AB2 C19 C18 H18 120.000 3.000
AB2 C19 C18 C17 120.000 3.000
AB2 H18 C18 C17 120.000 3.000
AB2 C18 C17 H17 120.000 3.000
AB2 C18 C17 C16 120.000 3.000
AB2 H17 C17 C16 120.000 3.000
AB2 C14 C13 H13 108.340 3.000
AB2 C14 C13 O4 109.470 3.000
AB2 C14 C13 C12 111.000 3.000
AB2 H13 C13 O4 109.470 3.000
AB2 H13 C13 C12 108.340 3.000
AB2 O4 C13 C12 109.470 3.000
AB2 C13 O4 HO4 109.470 3.000
AB2 C13 C12 H121 109.470 3.000
AB2 C13 C12 H122 109.470 3.000
AB2 C13 C12 N1 105.000 3.000
AB2 H121 C12 H122 107.900 3.000
AB2 H121 C12 N1 109.470 3.000
AB2 H122 C12 N1 109.470 3.000
AB2 C12 N1 C8 120.000 3.000
AB2 C12 N1 S1 120.000 3.000
AB2 C8 N1 S1 120.000 3.000
AB2 N1 C8 H81 109.470 3.000
AB2 N1 C8 H82 109.470 3.000
AB2 N1 C8 C9 105.000 3.000
AB2 H81 C8 H82 107.900 3.000
AB2 H81 C8 C9 109.470 3.000
AB2 H82 C8 C9 109.470 3.000
AB2 C8 C9 H9 108.340 3.000
AB2 C8 C9 C11 111.000 3.000
AB2 C8 C9 C10 111.000 3.000
AB2 H9 C9 C11 108.340 3.000
AB2 H9 C9 C10 108.340 3.000
AB2 C11 C9 C10 111.000 3.000
AB2 C9 C11 H113 109.470 3.000
AB2 C9 C11 H112 109.470 3.000
AB2 C9 C11 H111 109.470 3.000
AB2 H113 C11 H112 109.470 3.000
AB2 H113 C11 H111 109.470 3.000
AB2 H112 C11 H111 109.470 3.000
AB2 C9 C10 H103 109.470 3.000
AB2 C9 C10 H102 109.470 3.000
AB2 C9 C10 H101 109.470 3.000
AB2 H103 C10 H102 109.470 3.000
AB2 H103 C10 H101 109.470 3.000
AB2 H102 C10 H101 109.470 3.000
AB2 N1 S1 O2 109.500 3.000
AB2 N1 S1 O3 109.500 3.000
AB2 N1 S1 C5 109.500 3.000
AB2 O2 S1 O3 109.500 3.000
AB2 O2 S1 C5 109.500 3.000
AB2 O3 S1 C5 109.500 3.000
AB2 S1 C5 C4 120.000 3.000
AB2 S1 C5 C6 120.000 3.000
AB2 C4 C5 C6 120.000 3.000
AB2 C5 C4 H4 120.000 3.000
AB2 C5 C4 C3 120.000 3.000
AB2 H4 C4 C3 120.000 3.000
AB2 C4 C3 H3 120.000 3.000
AB2 C4 C3 C2 120.000 3.000
AB2 H3 C3 C2 120.000 3.000
AB2 C5 C6 H6 120.000 3.000
AB2 C5 C6 C7 120.000 3.000
AB2 H6 C6 C7 120.000 3.000
AB2 C6 C7 H7 120.000 3.000
AB2 C6 C7 C2 120.000 3.000
AB2 H7 C7 C2 120.000 3.000
AB2 C7 C2 O1 120.000 3.000
AB2 C7 C2 C3 120.000 3.000
AB2 O1 C2 C3 120.000 3.000
AB2 C2 O1 C1 120.000 3.000
AB2 O1 C1 H13A 109.470 3.000
AB2 O1 C1 H12 109.470 3.000
AB2 O1 C1 H11 109.470 3.000
AB2 H13A C1 H12 109.470 3.000
AB2 H13A C1 H11 109.470 3.000
AB2 H12 C1 H11 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
AB2 CONST_1 O6 C25 N3 C26 0.000 0.000 0
AB2 var_1 C25 N3 C26 C34 -87.766 20.000 3
AB2 var_2 N3 C26 C27 C28 90.000 20.000 3
AB2 var_3 N3 C26 C34 C29 -90.000 20.000 1
AB2 CONST_2 C26 C34 C33 C32 180.000 0.000 0
AB2 CONST_3 C34 C33 C32 C31 0.000 0.000 0
AB2 CONST_4 C33 C32 C31 C30 0.000 0.000 0
AB2 CONST_5 C32 C31 C30 C29 0.000 0.000 0
AB2 CONST_6 C26 C34 C29 C28 0.000 0.000 0
AB2 CONST_7 C34 C29 C30 C31 0.000 0.000 0
AB2 var_4 C34 C29 C28 C27 -30.000 20.000 2
AB2 var_5 C29 C28 C27 O7 -90.000 20.000 3
AB2 var_6 C28 C27 O7 HO7 -66.949 20.000 1
AB2 var_7 O6 C25 O5 C24 0.058 20.000 1
AB2 var_8 C25 O5 C24 C23 179.965 20.000 1
AB2 var_9 O5 C24 C23 N4 179.978 20.000 2
AB2 CONST_8 C24 C23 C22 N2 180.000 0.000 0
AB2 CONST_9 C24 C23 N4 N5 180.000 0.000 0
AB2 CONST_10 C23 N4 N5 N2 0.000 0.000 0
AB2 CONST_11 N4 N5 N2 C14 180.000 0.000 0
AB2 CONST_12 N5 N2 C22 C23 0.000 0.000 0
AB2 var_10 N5 N2 C14 C13 -95.304 20.000 1
AB2 var_11 N2 C14 C15 C16 -66.538 20.000 3
AB2 var_12 C14 C15 C16 C21 -83.907 20.000 2
AB2 CONST_13 C15 C16 C17 C18 180.000 0.000 0
AB2 CONST_14 C15 C16 C21 C20 180.000 0.000 0
AB2 CONST_15 C16 C21 C20 C19 0.000 0.000 0
AB2 CONST_16 C21 C20 C19 C18 0.000 0.000 0
AB2 CONST_17 C20 C19 C18 C17 0.000 0.000 0
AB2 CONST_18 C19 C18 C17 C16 0.000 0.000 0
AB2 var_13 N2 C14 C13 C12 175.830 20.000 3
AB2 var_14 C14 C13 O4 HO4 -60.017 20.000 1
AB2 var_15 C14 C13 C12 N1 -174.203 20.000 3
AB2 var_16 C13 C12 N1 S1 94.296 20.000 1
AB2 var_17 C12 N1 C8 C9 -85.910 20.000 1
AB2 var_18 N1 C8 C9 C10 65.855 20.000 3
AB2 var_19 C8 C9 C11 H111 59.969 20.000 3
AB2 var_20 C8 C9 C10 H101 54.780 20.000 3
AB2 var_21 C12 N1 S1 C5 -95.381 20.000 1
AB2 var_22 N1 S1 C5 C6 -89.988 20.000 1
AB2 CONST_19 S1 C5 C4 C3 180.000 0.000 0
AB2 CONST_20 C5 C4 C3 C2 0.000 0.000 0
AB2 CONST_21 S1 C5 C6 C7 180.000 0.000 0
AB2 CONST_22 C5 C6 C7 C2 0.000 0.000 0
AB2 CONST_23 C6 C7 C2 O1 180.000 0.000 0
AB2 CONST_24 C7 C2 C3 C4 0.000 0.000 0
AB2 var_23 C7 C2 O1 C1 -0.310 20.000 1
AB2 var_24 C2 O1 C1 H11 -179.932 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
AB2 chir_01 S1 C5 O2 O3 positiv
AB2 chir_02 C9 C8 C10 C11 negativ
AB2 chir_03 C13 C12 O4 C14 negativ
AB2 chir_04 C14 C13 C15 N2 positiv
AB2 chir_05 C26 N3 C27 C34 negativ
AB2 chir_06 C27 C26 O7 C28 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
AB2 plan-1 C2 0.020
AB2 plan-1 O1 0.020
AB2 plan-1 C3 0.020
AB2 plan-1 C7 0.020
AB2 plan-1 C4 0.020
AB2 plan-1 C5 0.020
AB2 plan-1 C6 0.020
AB2 plan-1 H3 0.020
AB2 plan-1 H4 0.020
AB2 plan-1 S1 0.020
AB2 plan-1 H6 0.020
AB2 plan-1 H7 0.020
AB2 plan-2 N1 0.020
AB2 plan-2 S1 0.020
AB2 plan-2 C8 0.020
AB2 plan-2 C12 0.020
AB2 plan-3 C16 0.020
AB2 plan-3 C15 0.020
AB2 plan-3 C17 0.020
AB2 plan-3 C21 0.020
AB2 plan-3 C18 0.020
AB2 plan-3 C19 0.020
AB2 plan-3 C20 0.020
AB2 plan-3 H17 0.020
AB2 plan-3 H18 0.020
AB2 plan-3 H19 0.020
AB2 plan-3 H20 0.020
AB2 plan-3 H21 0.020
AB2 plan-4 N2 0.020
AB2 plan-4 C14 0.020
AB2 plan-4 C22 0.020
AB2 plan-4 N5 0.020
AB2 plan-4 C23 0.020
AB2 plan-4 N4 0.020
AB2 plan-4 H22 0.020
AB2 plan-4 C24 0.020
AB2 plan-5 C25 0.020
AB2 plan-5 O5 0.020
AB2 plan-5 O6 0.020
AB2 plan-5 N3 0.020
AB2 plan-5 HN3 0.020
AB2 plan-6 N3 0.020
AB2 plan-6 C25 0.020
AB2 plan-6 C26 0.020
AB2 plan-6 HN3 0.020
AB2 plan-7 C29 0.020
AB2 plan-7 C28 0.020
AB2 plan-7 C30 0.020
AB2 plan-7 C34 0.020
AB2 plan-7 C31 0.020
AB2 plan-7 C32 0.020
AB2 plan-7 C33 0.020
AB2 plan-7 H30 0.020
AB2 plan-7 H31 0.020
AB2 plan-7 H32 0.020
AB2 plan-7 H33 0.020
AB2 plan-7 C26 0.020
# ------------------------------------------------------
|
