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
|
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
URG URG '"N-acetyl-D-alanyl-N~5~-[N-(methylca' non-polymer 82 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URG
#
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
URG OAG O OC -0.500 0.000 0.000 0.000
URG CBF C C 0.000 -1.101 0.542 -0.243
URG OAM O OC -0.500 -2.098 0.279 0.465
URG CAW C CH2 0.000 -1.227 1.512 -1.390
URG HAW H H 0.000 -0.967 1.007 -2.323
URG HAWA H H 0.000 -0.547 2.352 -1.231
URG CBO C CH1 0.000 -2.666 2.025 -1.469
URG HBO H H 0.000 -2.955 2.454 -0.499
URG CBH C C 0.000 -2.764 3.085 -2.535
URG OAH O OC -0.500 -3.533 2.924 -3.509
URG OAN O OC -0.500 -2.076 4.126 -2.447
URG NBD N NH1 0.000 -3.563 0.915 -1.799
URG HNBD H H 0.000 -3.209 0.108 -2.292
URG CBK C C 0.000 -4.862 0.970 -1.444
URG OAK O O 0.000 -5.288 1.938 -0.850
URG CBQ C CH1 0.000 -5.785 -0.172 -1.784
URG HBQ H H 0.000 -5.419 -1.093 -1.310
URG CAX C CH2 0.000 -5.825 -0.361 -3.301
URG HAX H H 0.000 -4.808 -0.494 -3.677
URG HAXA H H 0.000 -6.271 0.521 -3.765
URG CBM C CR6 0.000 -6.649 -1.578 -3.634
URG CAS C CR16 0.000 -6.044 -2.816 -3.734
URG HAS H H 0.000 -4.977 -2.912 -3.576
URG CAQ C CR16 0.000 -6.801 -3.933 -4.036
URG HAQ H H 0.000 -6.328 -4.905 -4.107
URG CAO C CR16 0.000 -8.162 -3.810 -4.246
URG HAO H H 0.000 -8.755 -4.684 -4.485
URG CAP C CR16 0.000 -8.766 -2.569 -4.152
URG HAP H H 0.000 -9.832 -2.472 -4.318
URG CAR C CR16 0.000 -8.010 -1.453 -3.846
URG HAR H H 0.000 -8.483 -0.482 -3.773
URG NBR N N 0.000 -7.133 0.128 -1.293
URG CAD C CH3 0.000 -7.843 1.313 -1.779
URG HADB H H 0.000 -7.534 1.532 -2.769
URG HADA H H 0.000 -8.887 1.131 -1.768
URG HAD H H 0.000 -7.624 2.139 -1.152
URG CBL C C 0.000 -7.720 -0.689 -0.395
URG OAL O O 0.000 -7.132 -1.670 0.007
URG CBP C CH1 0.000 -9.106 -0.381 0.110
URG HBP H H 0.000 -9.725 -0.017 -0.722
URG NBC N NH1 0.000 -9.703 -1.597 0.668
URG HNBC H H 0.000 -10.558 -1.965 0.277
URG C C C 0.000 -9.111 -2.223 1.704
URG CA C CH1 0.000 -9.725 -3.473 2.279
URG HA H H 0.000 -10.736 -3.249 2.647
URG N N NH1 0.000 -8.898 -3.959 3.388
URG HN H H 0.000 -7.916 -3.727 3.424
URG CBE C C 0.000 -9.449 -4.714 4.358
URG OAF O O 0.000 -10.628 -4.994 4.314
URG CAB C CH3 0.000 -8.599 -5.214 5.498
URG HABB H H 0.000 -9.195 -5.787 6.160
URG HABA H H 0.000 -7.815 -5.817 5.118
URG HAB H H 0.000 -8.186 -4.389 6.020
URG CB C CH3 0.000 -9.804 -4.549 1.194
URG HBB H H 0.000 -10.402 -4.200 0.392
URG HBA H H 0.000 -8.830 -4.766 0.838
URG HB H H 0.000 -10.236 -5.429 1.597
URG O O O 0.000 -8.084 -1.781 2.174
URG CAV C CH2 0.000 -9.027 0.693 1.195
URG HAV H H 0.000 -8.500 1.567 0.804
URG HAVA H H 0.000 -8.485 0.300 2.057
URG CAT C CH2 0.000 -10.440 1.096 1.619
URG HAT H H 0.000 -10.965 0.221 2.009
URG HATA H H 0.000 -10.981 1.488 0.755
URG CAU C CH2 0.000 -10.362 2.170 2.705
URG HAU H H 0.000 -9.835 3.044 2.313
URG HAUA H H 0.000 -9.820 1.777 3.567
URG NAZ N NH1 0.000 -11.716 2.555 3.110
URG HNAZ H H 0.000 -12.516 2.117 2.678
URG CBG C C 0.000 -11.897 3.513 4.080
URG NAE N N 0.000 -10.865 4.077 4.638
URG HNAE H H 0.000 -9.971 3.833 4.380
URG NBA N NH1 0.000 -13.173 3.875 4.463
URG HNBA H H 0.000 -13.974 3.437 4.030
URG CBI C C 0.000 -13.350 4.813 5.414
URG OAI O O 0.000 -12.386 5.341 5.935
URG NAY N NH1 0.000 -14.596 5.168 5.787
URG HNAY H H 0.000 -15.396 4.729 5.354
URG CAA C CH3 0.000 -14.789 6.188 6.821
URG HAAB H H 0.000 -15.826 6.338 6.984
URG HAAA H H 0.000 -14.335 5.872 7.725
URG HAA H H 0.000 -14.349 7.101 6.508
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
URG OAG n/a CBF START
URG CBF OAG CAW .
URG OAM CBF . .
URG CAW CBF CBO .
URG HAW CAW . .
URG HAWA CAW . .
URG CBO CAW NBD .
URG HBO CBO . .
URG CBH CBO OAN .
URG OAH CBH . .
URG OAN CBH . .
URG NBD CBO CBK .
URG HNBD NBD . .
URG CBK NBD CBQ .
URG OAK CBK . .
URG CBQ CBK NBR .
URG HBQ CBQ . .
URG CAX CBQ CBM .
URG HAX CAX . .
URG HAXA CAX . .
URG CBM CAX CAS .
URG CAS CBM CAQ .
URG HAS CAS . .
URG CAQ CAS CAO .
URG HAQ CAQ . .
URG CAO CAQ CAP .
URG HAO CAO . .
URG CAP CAO CAR .
URG HAP CAP . .
URG CAR CAP HAR .
URG HAR CAR . .
URG NBR CBQ CBL .
URG CAD NBR HAD .
URG HADB CAD . .
URG HADA CAD . .
URG HAD CAD . .
URG CBL NBR CBP .
URG OAL CBL . .
URG CBP CBL CAV .
URG HBP CBP . .
URG NBC CBP C .
URG HNBC NBC . .
URG C NBC O .
URG CA C CB .
URG HA CA . .
URG N CA CBE .
URG HN N . .
URG CBE N CAB .
URG OAF CBE . .
URG CAB CBE HAB .
URG HABB CAB . .
URG HABA CAB . .
URG HAB CAB . .
URG CB CA HB .
URG HBB CB . .
URG HBA CB . .
URG HB CB . .
URG O C . .
URG CAV CBP CAT .
URG HAV CAV . .
URG HAVA CAV . .
URG CAT CAV CAU .
URG HAT CAT . .
URG HATA CAT . .
URG CAU CAT NAZ .
URG HAU CAU . .
URG HAUA CAU . .
URG NAZ CAU CBG .
URG HNAZ NAZ . .
URG CBG NAZ NBA .
URG NAE CBG HNAE .
URG HNAE NAE . .
URG NBA CBG CBI .
URG HNBA NBA . .
URG CBI NBA NAY .
URG OAI CBI . .
URG NAY CBI CAA .
URG HNAY NAY . .
URG CAA NAY HAA .
URG HAAB CAA . .
URG HAAA CAA . .
URG HAA CAA . END
URG CBM CAR . 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
URG CAA NAY single 1.450 0.020
URG NAY CBI single 1.330 0.020
URG OAI CBI double 1.220 0.020
URG CBI NBA single 1.330 0.020
URG NBA CBG single 1.330 0.020
URG NAE CBG double 1.260 0.020
URG CBG NAZ single 1.330 0.020
URG NAZ CAU single 1.450 0.020
URG CAU CAT single 1.524 0.020
URG CAT CAV single 1.524 0.020
URG CAV CBP single 1.524 0.020
URG NBC CBP single 1.450 0.020
URG CBP CBL single 1.500 0.020
URG C NBC single 1.330 0.020
URG O C double 1.220 0.020
URG CA C single 1.500 0.020
URG CB CA single 1.524 0.020
URG N CA single 1.450 0.020
URG CBE N single 1.330 0.020
URG CAB CBE single 1.500 0.020
URG OAF CBE double 1.220 0.020
URG OAL CBL double 1.220 0.020
URG CBL NBR single 1.330 0.020
URG CAD NBR single 1.455 0.020
URG NBR CBQ single 1.455 0.020
URG CBQ CBK single 1.500 0.020
URG CAX CBQ single 1.524 0.020
URG OAK CBK double 1.220 0.020
URG CBK NBD single 1.330 0.020
URG NBD CBO single 1.450 0.020
URG CBH CBO single 1.500 0.020
URG CBO CAW single 1.524 0.020
URG OAN CBH deloc 1.250 0.020
URG OAH CBH deloc 1.250 0.020
URG CAW CBF single 1.510 0.020
URG OAM CBF deloc 1.250 0.020
URG CBF OAG deloc 1.250 0.020
URG CBM CAX single 1.511 0.020
URG CBM CAR double 1.390 0.020
URG CAS CBM single 1.390 0.020
URG CAR CAP single 1.390 0.020
URG CAP CAO double 1.390 0.020
URG CAO CAQ single 1.390 0.020
URG CAQ CAS double 1.390 0.020
URG HAA CAA single 1.059 0.020
URG HAAA CAA single 1.059 0.020
URG HAAB CAA single 1.059 0.020
URG HNAY NAY single 1.010 0.020
URG HNBA NBA single 1.010 0.020
URG HNAE NAE single 0.954 0.020
URG HNAZ NAZ single 1.010 0.020
URG HAU CAU single 1.092 0.020
URG HAUA CAU single 1.092 0.020
URG HAT CAT single 1.092 0.020
URG HATA CAT single 1.092 0.020
URG HAV CAV single 1.092 0.020
URG HAVA CAV single 1.092 0.020
URG HBP CBP single 1.099 0.020
URG HNBC NBC single 1.010 0.020
URG HA CA single 1.099 0.020
URG HB CB single 1.059 0.020
URG HBA CB single 1.059 0.020
URG HBB CB single 1.059 0.020
URG HN N single 1.010 0.020
URG HAB CAB single 1.059 0.020
URG HABA CAB single 1.059 0.020
URG HABB CAB single 1.059 0.020
URG HAD CAD single 1.059 0.020
URG HADA CAD single 1.059 0.020
URG HADB CAD single 1.059 0.020
URG HBQ CBQ single 1.099 0.020
URG HNBD NBD single 1.010 0.020
URG HBO CBO single 1.099 0.020
URG HAW CAW single 1.092 0.020
URG HAWA CAW single 1.092 0.020
URG HAX CAX single 1.092 0.020
URG HAXA CAX single 1.092 0.020
URG HAR CAR single 1.083 0.020
URG HAP CAP single 1.083 0.020
URG HAO CAO single 1.083 0.020
URG HAQ CAQ single 1.083 0.020
URG HAS CAS single 1.083 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
URG OAG CBF OAM 123.000 3.000
URG OAG CBF CAW 118.500 3.000
URG OAM CBF CAW 118.500 3.000
URG CBF CAW HAW 109.470 3.000
URG CBF CAW HAWA 109.470 3.000
URG CBF CAW CBO 109.470 3.000
URG HAW CAW HAWA 107.900 3.000
URG HAW CAW CBO 109.470 3.000
URG HAWA CAW CBO 109.470 3.000
URG CAW CBO HBO 108.340 3.000
URG CAW CBO CBH 109.470 3.000
URG CAW CBO NBD 110.000 3.000
URG HBO CBO CBH 108.810 3.000
URG HBO CBO NBD 108.550 3.000
URG CBH CBO NBD 111.600 3.000
URG CBO CBH OAH 118.500 3.000
URG CBO CBH OAN 118.500 3.000
URG OAH CBH OAN 123.000 3.000
URG CBO NBD HNBD 118.500 3.000
URG CBO NBD CBK 121.500 3.000
URG HNBD NBD CBK 120.000 3.000
URG NBD CBK OAK 123.000 3.000
URG NBD CBK CBQ 116.500 3.000
URG OAK CBK CBQ 120.500 3.000
URG CBK CBQ HBQ 108.810 3.000
URG CBK CBQ CAX 109.470 3.000
URG CBK CBQ NBR 111.600 3.000
URG HBQ CBQ CAX 108.340 3.000
URG HBQ CBQ NBR 109.470 3.000
URG CAX CBQ NBR 105.000 3.000
URG CBQ CAX HAX 109.470 3.000
URG CBQ CAX HAXA 109.470 3.000
URG CBQ CAX CBM 109.470 3.000
URG HAX CAX HAXA 107.900 3.000
URG HAX CAX CBM 109.470 3.000
URG HAXA CAX CBM 109.470 3.000
URG CAX CBM CAS 120.000 3.000
URG CAX CBM CAR 120.000 3.000
URG CAS CBM CAR 120.000 3.000
URG CBM CAS HAS 120.000 3.000
URG CBM CAS CAQ 120.000 3.000
URG HAS CAS CAQ 120.000 3.000
URG CAS CAQ HAQ 120.000 3.000
URG CAS CAQ CAO 120.000 3.000
URG HAQ CAQ CAO 120.000 3.000
URG CAQ CAO HAO 120.000 3.000
URG CAQ CAO CAP 120.000 3.000
URG HAO CAO CAP 120.000 3.000
URG CAO CAP HAP 120.000 3.000
URG CAO CAP CAR 120.000 3.000
URG HAP CAP CAR 120.000 3.000
URG CAP CAR HAR 120.000 3.000
URG CAP CAR CBM 120.000 3.000
URG HAR CAR CBM 120.000 3.000
URG CBQ NBR CAD 120.000 3.000
URG CBQ NBR CBL 121.000 3.000
URG CAD NBR CBL 127.000 3.000
URG NBR CAD HADB 109.470 3.000
URG NBR CAD HADA 109.470 3.000
URG NBR CAD HAD 109.470 3.000
URG HADB CAD HADA 109.470 3.000
URG HADB CAD HAD 109.470 3.000
URG HADA CAD HAD 109.470 3.000
URG NBR CBL OAL 123.000 3.000
URG NBR CBL CBP 116.500 3.000
URG OAL CBL CBP 120.500 3.000
URG CBL CBP HBP 108.810 3.000
URG CBL CBP NBC 111.600 3.000
URG CBL CBP CAV 109.470 3.000
URG HBP CBP NBC 108.550 3.000
URG HBP CBP CAV 108.340 3.000
URG NBC CBP CAV 110.000 3.000
URG CBP NBC HNBC 118.500 3.000
URG CBP NBC C 121.500 3.000
URG HNBC NBC C 120.000 3.000
URG NBC C CA 116.500 3.000
URG NBC C O 123.000 3.000
URG CA C O 120.500 3.000
URG C CA HA 108.810 3.000
URG C CA N 111.600 3.000
URG C CA CB 109.470 3.000
URG HA CA N 108.550 3.000
URG HA CA CB 108.340 3.000
URG N CA CB 110.000 3.000
URG CA N HN 118.500 3.000
URG CA N CBE 121.500 3.000
URG HN N CBE 120.000 3.000
URG N CBE OAF 123.000 3.000
URG N CBE CAB 116.500 3.000
URG OAF CBE CAB 123.000 3.000
URG CBE CAB HABB 109.470 3.000
URG CBE CAB HABA 109.470 3.000
URG CBE CAB HAB 109.470 3.000
URG HABB CAB HABA 109.470 3.000
URG HABB CAB HAB 109.470 3.000
URG HABA CAB HAB 109.470 3.000
URG CA CB HBB 109.470 3.000
URG CA CB HBA 109.470 3.000
URG CA CB HB 109.470 3.000
URG HBB CB HBA 109.470 3.000
URG HBB CB HB 109.470 3.000
URG HBA CB HB 109.470 3.000
URG CBP CAV HAV 109.470 3.000
URG CBP CAV HAVA 109.470 3.000
URG CBP CAV CAT 111.000 3.000
URG HAV CAV HAVA 107.900 3.000
URG HAV CAV CAT 109.470 3.000
URG HAVA CAV CAT 109.470 3.000
URG CAV CAT HAT 109.470 3.000
URG CAV CAT HATA 109.470 3.000
URG CAV CAT CAU 111.000 3.000
URG HAT CAT HATA 107.900 3.000
URG HAT CAT CAU 109.470 3.000
URG HATA CAT CAU 109.470 3.000
URG CAT CAU HAU 109.470 3.000
URG CAT CAU HAUA 109.470 3.000
URG CAT CAU NAZ 112.000 3.000
URG HAU CAU HAUA 107.900 3.000
URG HAU CAU NAZ 109.470 3.000
URG HAUA CAU NAZ 109.470 3.000
URG CAU NAZ HNAZ 118.500 3.000
URG CAU NAZ CBG 121.500 3.000
URG HNAZ NAZ CBG 120.000 3.000
URG NAZ CBG NAE 120.000 3.000
URG NAZ CBG NBA 120.000 3.000
URG NAE CBG NBA 120.000 3.000
URG CBG NAE HNAE 120.000 3.000
URG CBG NBA HNBA 120.000 3.000
URG CBG NBA CBI 120.000 3.000
URG HNBA NBA CBI 120.000 3.000
URG NBA CBI OAI 123.000 3.000
URG NBA CBI NAY 120.000 3.000
URG OAI CBI NAY 123.000 3.000
URG CBI NAY HNAY 120.000 3.000
URG CBI NAY CAA 121.500 3.000
URG HNAY NAY CAA 118.500 3.000
URG NAY CAA HAAB 109.470 3.000
URG NAY CAA HAAA 109.470 3.000
URG NAY CAA HAA 109.470 3.000
URG HAAB CAA HAAA 109.470 3.000
URG HAAB CAA HAA 109.470 3.000
URG HAAA CAA HAA 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
URG var_1 OAG CBF CAW CBO 179.977 20.000 3
URG var_2 CBF CAW CBO NBD -64.943 20.000 3
URG var_3 CAW CBO CBH OAN -59.961 20.000 3
URG var_4 CAW CBO NBD CBK 154.988 20.000 3
URG CONST_1 CBO NBD CBK CBQ 180.000 0.000 0
URG var_5 NBD CBK CBQ NBR 179.988 20.000 3
URG var_6 CBK CBQ CAX CBM 174.991 20.000 3
URG var_7 CBQ CAX CBM CAS -90.289 20.000 2
URG CONST_2 CAX CBM CAR CAP 180.000 0.000 0
URG CONST_3 CAX CBM CAS CAQ 180.000 0.000 0
URG CONST_4 CBM CAS CAQ CAO 0.000 0.000 0
URG CONST_5 CAS CAQ CAO CAP 0.000 0.000 0
URG CONST_6 CAQ CAO CAP CAR 0.000 0.000 0
URG CONST_7 CAO CAP CAR CBM 0.000 0.000 0
URG var_8 CBK CBQ NBR CBL -120.012 20.000 3
URG var_9 CBQ NBR CAD HAD -89.989 20.000 1
URG CONST_8 CBQ NBR CBL CBP 180.000 0.000 0
URG var_10 NBR CBL CBP CAV -79.996 20.000 3
URG var_11 CBL CBP NBC C 60.017 20.000 3
URG CONST_9 CBP NBC C O 0.000 0.000 0
URG var_12 NBC C CA CB 60.011 20.000 3
URG var_13 C CA N CBE 154.955 20.000 3
URG CONST_10 CA N CBE CAB 180.000 0.000 0
URG var_14 N CBE CAB HAB 60.047 20.000 1
URG var_15 C CA CB HB 179.980 20.000 3
URG var_16 CBL CBP CAV CAT 174.992 20.000 3
URG var_17 CBP CAV CAT CAU 180.000 20.000 3
URG var_18 CAV CAT CAU NAZ -179.997 20.000 3
URG var_19 CAT CAU NAZ CBG -179.973 20.000 3
URG CONST_11 CAU NAZ CBG NBA 180.000 0.000 0
URG CONST_12 NAZ CBG NAE HNAE 0.000 0.000 0
URG CONST_13 NAZ CBG NBA CBI 180.000 0.000 0
URG CONST_14 CBG NBA CBI NAY 180.000 0.000 0
URG CONST_15 NBA CBI NAY CAA 180.000 0.000 0
URG var_20 CBI NAY CAA HAA 59.972 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
URG chir_01 CBP CAV NBC CBL positiv
URG chir_02 CA C CB N negativ
URG chir_03 CBQ NBR CBK CAX positiv
URG chir_04 CBO NBD CBH CAW 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
URG plan-1 NAY 0.020
URG plan-1 CAA 0.020
URG plan-1 CBI 0.020
URG plan-1 HNAY 0.020
URG plan-2 CBI 0.020
URG plan-2 NAY 0.020
URG plan-2 OAI 0.020
URG plan-2 NBA 0.020
URG plan-2 HNAY 0.020
URG plan-2 HNBA 0.020
URG plan-3 NBA 0.020
URG plan-3 CBI 0.020
URG plan-3 CBG 0.020
URG plan-3 HNBA 0.020
URG plan-4 CBG 0.020
URG plan-4 NBA 0.020
URG plan-4 NAE 0.020
URG plan-4 NAZ 0.020
URG plan-4 HNAE 0.020
URG plan-4 HNBA 0.020
URG plan-4 HNAZ 0.020
URG plan-5 NAZ 0.020
URG plan-5 CBG 0.020
URG plan-5 CAU 0.020
URG plan-5 HNAZ 0.020
URG plan-6 NBC 0.020
URG plan-6 CBP 0.020
URG plan-6 C 0.020
URG plan-6 HNBC 0.020
URG plan-7 C 0.020
URG plan-7 NBC 0.020
URG plan-7 O 0.020
URG plan-7 CA 0.020
URG plan-7 HNBC 0.020
URG plan-8 N 0.020
URG plan-8 CA 0.020
URG plan-8 CBE 0.020
URG plan-8 HN 0.020
URG plan-9 CBE 0.020
URG plan-9 N 0.020
URG plan-9 CAB 0.020
URG plan-9 OAF 0.020
URG plan-9 HN 0.020
URG plan-10 CBL 0.020
URG plan-10 CBP 0.020
URG plan-10 OAL 0.020
URG plan-10 NBR 0.020
URG plan-11 NBR 0.020
URG plan-11 CBL 0.020
URG plan-11 CAD 0.020
URG plan-11 CBQ 0.020
URG plan-12 CBK 0.020
URG plan-12 CBQ 0.020
URG plan-12 OAK 0.020
URG plan-12 NBD 0.020
URG plan-12 HNBD 0.020
URG plan-13 NBD 0.020
URG plan-13 CBK 0.020
URG plan-13 CBO 0.020
URG plan-13 HNBD 0.020
URG plan-14 CBH 0.020
URG plan-14 CBO 0.020
URG plan-14 OAN 0.020
URG plan-14 OAH 0.020
URG plan-15 CBF 0.020
URG plan-15 CAW 0.020
URG plan-15 OAM 0.020
URG plan-15 OAG 0.020
URG plan-16 CBM 0.020
URG plan-16 CAX 0.020
URG plan-16 CAR 0.020
URG plan-16 CAS 0.020
URG plan-16 CAP 0.020
URG plan-16 CAO 0.020
URG plan-16 CAQ 0.020
URG plan-16 HAR 0.020
URG plan-16 HAP 0.020
URG plan-16 HAO 0.020
URG plan-16 HAQ 0.020
URG plan-16 HAS 0.020
# ------------------------------------------------------
|
