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
|
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
RCC RCC '. ' non-polymer 83 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RCC
#
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
RCC OBD O O 0.000 0.000 0.000 0.000
RCC CAD C CR5 0.000 -1.139 0.393 0.147
RCC C3D C CR55 0.000 -2.275 -0.006 -0.600
RCC C2D C CR5 0.000 -2.687 -0.852 -1.664
RCC CMD C CH3 0.000 -1.801 -1.768 -2.468
RCC HMDB H H 0.000 -0.995 -2.098 -1.865
RCC HMDA H H 0.000 -2.361 -2.605 -2.795
RCC HMD H H 0.000 -1.423 -1.246 -3.308
RCC C1D C CR5 0.000 -4.014 -0.689 -1.824
RCC CHD C CH2 0.000 -4.862 -1.399 -2.847
RCC HHD H H 0.000 -4.284 -1.542 -3.763
RCC HHDA H H 0.000 -5.747 -0.799 -3.067
RCC C4C C CR5 0.000 -5.285 -2.740 -2.304
RCC C3C C CR5 0.000 -6.361 -2.965 -1.510
RCC CAC C CH2 0.000 -7.335 -1.923 -1.022
RCC HAC H H 0.000 -8.318 -2.378 -0.886
RCC HACA H H 0.000 -7.406 -1.118 -1.757
RCC CBC C CH3 0.000 -6.845 -1.354 0.313
RCC HBCB H H 0.000 -5.890 -0.912 0.184
RCC HBCA H H 0.000 -7.527 -0.620 0.660
RCC HBC H H 0.000 -6.776 -2.133 1.029
RCC C2C C CR5 0.000 -6.407 -4.330 -1.226
RCC CMC C CH3 0.000 -7.434 -5.035 -0.377
RCC HMCB H H 0.000 -8.358 -4.521 -0.441
RCC HMCA H H 0.000 -7.558 -6.028 -0.724
RCC HMC H H 0.000 -7.109 -5.051 0.631
RCC C1C C CR5 0.000 -5.331 -4.914 -1.872
RCC CHC C C1 0.000 -4.991 -6.286 -1.858
RCC HHC H H 0.000 -5.596 -6.986 -1.307
RCC OC O O 0.000 -4.016 -6.675 -2.469
RCC NC N NR15 0.000 -4.653 -3.911 -2.531
RCC HNC H H 0.000 -3.797 -4.035 -3.108
RCC CBD C CH1 0.000 -1.620 1.404 1.165
RCC HBD H H 0.000 -1.124 2.372 1.007
RCC CGD C C 0.000 -1.360 0.904 2.563
RCC O2D O O2 -0.500 -0.189 0.680 2.940
RCC CED C CH3 0.000 0.071 0.185 4.327
RCC HEDB H H 0.000 -0.289 0.885 5.044
RCC HEDA H H 0.000 -0.421 -0.746 4.486
RCC HED H H 0.000 1.116 0.047 4.481
RCC O1D O O -0.500 -2.318 0.713 3.345
RCC CHA C CR5 0.000 -3.105 1.527 0.917
RCC C4D C CR55 0.000 -3.421 0.657 -0.148
RCC ND N NR15 0.000 -4.472 0.220 -0.916
RCC HND H H 0.000 -5.459 0.532 -0.821
RCC C1A C C 0.000 -3.977 2.328 1.596
RCC C2A C CH1 0.000 -3.630 3.185 2.795
RCC H2A H H 0.000 -3.281 2.563 3.631
RCC CAA C CH2 0.000 -2.581 4.234 2.425
RCC HAA H H 0.000 -3.004 4.932 1.700
RCC HAAA H H 0.000 -1.711 3.740 1.987
RCC CBA C CH2 0.000 -2.157 4.997 3.682
RCC HBAA H H 0.000 -1.660 4.312 4.372
RCC HBA H H 0.000 -3.040 5.421 4.164
RCC CGA C C 0.000 -1.209 6.104 3.301
RCC O2A O OC -0.500 -0.737 6.855 4.184
RCC O1A O OC -0.500 -0.892 6.273 2.103
RCC C3A C CH1 0.000 -4.977 3.857 3.139
RCC H3A H H 0.000 -4.900 4.950 3.048
RCC CMA C CH3 0.000 -5.434 3.463 4.544
RCC HMAB H H 0.000 -6.358 3.934 4.762
RCC HMAA H H 0.000 -5.555 2.412 4.596
RCC HMA H H 0.000 -4.708 3.769 5.252
RCC C4A C C 0.000 -5.918 3.298 2.094
RCC NA N N 0.000 -5.264 2.479 1.311
RCC CHB C C1 0.000 -7.278 3.610 1.982
RCC HHB H H 0.000 -7.732 4.298 2.674
RCC C1B C CR5 0.000 -8.040 3.032 0.980
RCC C2B C CR5 0.000 -9.412 3.262 0.762
RCC CMB C CH3 0.000 -10.302 4.171 1.569
RCC HMBB H H 0.000 -11.293 3.797 1.557
RCC HMBA H H 0.000 -9.952 4.212 2.568
RCC HMB H H 0.000 -10.287 5.143 1.149
RCC C3B C CR5 0.000 -9.792 2.501 -0.327
RCC CAB C C1 0.000 -11.138 2.423 -0.918
RCC HAB H H 0.000 -11.946 2.997 -0.496
RCC CBB C C2 0.000 -11.357 1.642 -1.974
RCC HBBA H H 0.000 -10.550 1.065 -2.399
RCC HBB H H 0.000 -12.342 1.582 -2.410
RCC C4B C CR5 0.000 -8.590 1.783 -0.781
RCC OB O O 0.000 -8.524 1.011 -1.720
RCC NB N NR15 0.000 -7.575 2.135 0.031
RCC HNB H H 0.000 -6.597 1.788 -0.042
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
RCC OBD n/a CAD START
RCC CAD OBD CBD .
RCC C3D CAD C2D .
RCC C2D C3D C1D .
RCC CMD C2D HMD .
RCC HMDB CMD . .
RCC HMDA CMD . .
RCC HMD CMD . .
RCC C1D C2D CHD .
RCC CHD C1D C4C .
RCC HHD CHD . .
RCC HHDA CHD . .
RCC C4C CHD NC .
RCC C3C C4C C2C .
RCC CAC C3C CBC .
RCC HAC CAC . .
RCC HACA CAC . .
RCC CBC CAC HBC .
RCC HBCB CBC . .
RCC HBCA CBC . .
RCC HBC CBC . .
RCC C2C C3C C1C .
RCC CMC C2C HMC .
RCC HMCB CMC . .
RCC HMCA CMC . .
RCC HMC CMC . .
RCC C1C C2C CHC .
RCC CHC C1C OC .
RCC HHC CHC . .
RCC OC CHC . .
RCC NC C4C HNC .
RCC HNC NC . .
RCC CBD CAD CHA .
RCC HBD CBD . .
RCC CGD CBD O1D .
RCC O2D CGD CED .
RCC CED O2D HED .
RCC HEDB CED . .
RCC HEDA CED . .
RCC HED CED . .
RCC O1D CGD . .
RCC CHA CBD C1A .
RCC C4D CHA ND .
RCC ND C4D HND .
RCC HND ND . .
RCC C1A CHA C2A .
RCC C2A C1A C3A .
RCC H2A C2A . .
RCC CAA C2A CBA .
RCC HAA CAA . .
RCC HAAA CAA . .
RCC CBA CAA CGA .
RCC HBAA CBA . .
RCC HBA CBA . .
RCC CGA CBA O1A .
RCC O2A CGA . .
RCC O1A CGA . .
RCC C3A C2A C4A .
RCC H3A C3A . .
RCC CMA C3A HMA .
RCC HMAB CMA . .
RCC HMAA CMA . .
RCC HMA CMA . .
RCC C4A C3A CHB .
RCC NA C4A . .
RCC CHB C4A C1B .
RCC HHB CHB . .
RCC C1B CHB C2B .
RCC C2B C1B C3B .
RCC CMB C2B HMB .
RCC HMBB CMB . .
RCC HMBA CMB . .
RCC HMB CMB . .
RCC C3B C2B C4B .
RCC CAB C3B CBB .
RCC HAB CAB . .
RCC CBB CAB HBB .
RCC HBBA CBB . .
RCC HBB CBB . .
RCC C4B C3B NB .
RCC OB C4B . .
RCC NB C4B HNB .
RCC HNB NB . END
RCC NA C1A . ADD
RCC NB C1B . ADD
RCC NC C1C . ADD
RCC ND C1D . ADD
RCC C3D C4D . 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
RCC NA C1A single 1.330 0.020
RCC NA C4A double 1.260 0.020
RCC NB C1B single 1.340 0.020
RCC NB C4B single 1.340 0.020
RCC OB C4B double 1.285 0.020
RCC NC C1C single 1.340 0.020
RCC NC C4C single 1.340 0.020
RCC OC CHC double 1.220 0.020
RCC ND C1D single 1.340 0.020
RCC ND C4D single 1.395 0.020
RCC C2A C1A single 1.500 0.020
RCC C1A CHA double 1.490 0.020
RCC O1A CGA deloc 1.250 0.020
RCC C2B C1B single 1.490 0.020
RCC C1B CHB double 1.483 0.020
RCC C1C C2C double 1.490 0.020
RCC CHC C1C single 1.483 0.020
RCC C1D C2D double 1.490 0.020
RCC CHD C1D single 1.510 0.020
RCC O1D CGD deloc 1.220 0.020
RCC C3A C2A single 1.524 0.020
RCC CAA C2A single 1.524 0.020
RCC O2A CGA deloc 1.250 0.020
RCC C3B C2B double 1.490 0.020
RCC CMB C2B single 1.506 0.020
RCC C2C C3C single 1.490 0.020
RCC CMC C2C single 1.506 0.020
RCC C2D C3D single 1.490 0.020
RCC CMD C2D single 1.506 0.020
RCC CED O2D single 1.426 0.020
RCC O2D CGD deloc 1.454 0.020
RCC C4A C3A single 1.500 0.020
RCC CMA C3A single 1.524 0.020
RCC C4B C3B single 1.490 0.020
RCC CAB C3B single 1.483 0.020
RCC C3C C4C double 1.490 0.020
RCC CAC C3C single 1.510 0.020
RCC C3D C4D double 1.390 0.020
RCC C3D CAD single 1.490 0.020
RCC CHB C4A single 1.475 0.020
RCC C4C CHD single 1.510 0.020
RCC C4D CHA single 1.490 0.020
RCC CBA CAA single 1.524 0.020
RCC CBB CAB double 1.320 0.020
RCC CBC CAC single 1.513 0.020
RCC CBD CAD single 1.480 0.020
RCC CAD OBD double 1.285 0.020
RCC CGA CBA single 1.510 0.020
RCC CGD CBD single 1.500 0.020
RCC CHA CBD single 1.480 0.020
RCC HNB NB single 1.040 0.020
RCC HNC NC single 1.040 0.020
RCC HND ND single 1.040 0.020
RCC H2A C2A single 1.099 0.020
RCC H3A C3A single 1.099 0.020
RCC HAA CAA single 1.092 0.020
RCC HAAA CAA single 1.092 0.020
RCC HAB CAB single 1.077 0.020
RCC HAC CAC single 1.092 0.020
RCC HACA CAC single 1.092 0.020
RCC HBA CBA single 1.092 0.020
RCC HBAA CBA single 1.092 0.020
RCC HBB CBB single 1.077 0.020
RCC HBBA CBB single 1.077 0.020
RCC HBC CBC single 1.059 0.020
RCC HBCA CBC single 1.059 0.020
RCC HBCB CBC single 1.059 0.020
RCC HBD CBD single 1.099 0.020
RCC HED CED single 1.059 0.020
RCC HEDA CED single 1.059 0.020
RCC HEDB CED single 1.059 0.020
RCC HHB CHB single 1.077 0.020
RCC HHC CHC single 1.077 0.020
RCC HHD CHD single 1.092 0.020
RCC HHDA CHD single 1.092 0.020
RCC HMA CMA single 1.059 0.020
RCC HMAA CMA single 1.059 0.020
RCC HMAB CMA single 1.059 0.020
RCC HMB CMB single 1.059 0.020
RCC HMBA CMB single 1.059 0.020
RCC HMBB CMB single 1.059 0.020
RCC HMC CMC single 1.059 0.020
RCC HMCA CMC single 1.059 0.020
RCC HMCB CMC single 1.059 0.020
RCC HMD CMD single 1.059 0.020
RCC HMDA CMD single 1.059 0.020
RCC HMDB CMD single 1.059 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
RCC OBD CAD C3D 108.000 3.000
RCC OBD CAD CBD 108.000 3.000
RCC C3D CAD CBD 108.000 3.000
RCC CAD C3D C2D 108.000 3.000
RCC CAD C3D C4D 108.000 3.000
RCC C2D C3D C4D 108.000 3.000
RCC C3D C2D CMD 108.000 3.000
RCC C3D C2D C1D 108.000 3.000
RCC CMD C2D C1D 126.000 3.000
RCC C2D CMD HMDB 109.470 3.000
RCC C2D CMD HMDA 109.470 3.000
RCC C2D CMD HMD 109.470 3.000
RCC HMDB CMD HMDA 109.470 3.000
RCC HMDB CMD HMD 109.470 3.000
RCC HMDA CMD HMD 109.470 3.000
RCC C2D C1D CHD 126.000 3.000
RCC C2D C1D ND 108.000 3.000
RCC CHD C1D ND 126.000 3.000
RCC C1D CHD HHD 109.470 3.000
RCC C1D CHD HHDA 109.470 3.000
RCC C1D CHD C4C 109.500 3.000
RCC HHD CHD HHDA 107.900 3.000
RCC HHD CHD C4C 109.470 3.000
RCC HHDA CHD C4C 109.470 3.000
RCC CHD C4C C3C 126.000 3.000
RCC CHD C4C NC 126.000 3.000
RCC C3C C4C NC 108.000 3.000
RCC C4C C3C CAC 126.000 3.000
RCC C4C C3C C2C 108.000 3.000
RCC CAC C3C C2C 126.000 3.000
RCC C3C CAC HAC 109.470 3.000
RCC C3C CAC HACA 109.470 3.000
RCC C3C CAC CBC 109.470 3.000
RCC HAC CAC HACA 107.900 3.000
RCC HAC CAC CBC 109.470 3.000
RCC HACA CAC CBC 109.470 3.000
RCC CAC CBC HBCB 109.470 3.000
RCC CAC CBC HBCA 109.470 3.000
RCC CAC CBC HBC 109.470 3.000
RCC HBCB CBC HBCA 109.470 3.000
RCC HBCB CBC HBC 109.470 3.000
RCC HBCA CBC HBC 109.470 3.000
RCC C3C C2C CMC 126.000 3.000
RCC C3C C2C C1C 108.000 3.000
RCC CMC C2C C1C 126.000 3.000
RCC C2C CMC HMCB 109.470 3.000
RCC C2C CMC HMCA 109.470 3.000
RCC C2C CMC HMC 109.470 3.000
RCC HMCB CMC HMCA 109.470 3.000
RCC HMCB CMC HMC 109.470 3.000
RCC HMCA CMC HMC 109.470 3.000
RCC C2C C1C CHC 117.000 3.000
RCC C2C C1C NC 108.000 3.000
RCC CHC C1C NC 108.000 3.000
RCC C1C CHC HHC 120.000 3.000
RCC C1C CHC OC 120.000 3.000
RCC HHC CHC OC 123.000 3.000
RCC C4C NC HNC 126.000 3.000
RCC C4C NC C1C 108.000 3.000
RCC HNC NC C1C 126.000 3.000
RCC CAD CBD HBD 109.470 3.000
RCC CAD CBD CGD 109.500 3.000
RCC CAD CBD CHA 109.500 3.000
RCC HBD CBD CGD 108.810 3.000
RCC HBD CBD CHA 109.470 3.000
RCC CGD CBD CHA 109.500 3.000
RCC CBD CGD O2D 120.000 3.000
RCC CBD CGD O1D 120.500 3.000
RCC O2D CGD O1D 119.000 3.000
RCC CGD O2D CED 120.000 3.000
RCC O2D CED HEDB 109.470 3.000
RCC O2D CED HEDA 109.470 3.000
RCC O2D CED HED 109.470 3.000
RCC HEDB CED HEDA 109.470 3.000
RCC HEDB CED HED 109.470 3.000
RCC HEDA CED HED 109.470 3.000
RCC CBD CHA C4D 108.000 3.000
RCC CBD CHA C1A 108.000 3.000
RCC C4D CHA C1A 108.000 3.000
RCC CHA C4D ND 108.000 3.000
RCC CHA C4D C3D 108.000 3.000
RCC ND C4D C3D 108.000 3.000
RCC C4D ND HND 108.000 3.000
RCC C4D ND C1D 108.000 3.000
RCC HND ND C1D 126.000 3.000
RCC CHA C1A C2A 120.000 3.000
RCC CHA C1A NA 120.000 3.000
RCC C2A C1A NA 116.500 3.000
RCC C1A C2A H2A 108.810 3.000
RCC C1A C2A CAA 109.470 3.000
RCC C1A C2A C3A 109.470 3.000
RCC H2A C2A CAA 108.340 3.000
RCC H2A C2A C3A 108.340 3.000
RCC CAA C2A C3A 111.000 3.000
RCC C2A CAA HAA 109.470 3.000
RCC C2A CAA HAAA 109.470 3.000
RCC C2A CAA CBA 111.000 3.000
RCC HAA CAA HAAA 107.900 3.000
RCC HAA CAA CBA 109.470 3.000
RCC HAAA CAA CBA 109.470 3.000
RCC CAA CBA HBAA 109.470 3.000
RCC CAA CBA HBA 109.470 3.000
RCC CAA CBA CGA 109.470 3.000
RCC HBAA CBA HBA 107.900 3.000
RCC HBAA CBA CGA 109.470 3.000
RCC HBA CBA CGA 109.470 3.000
RCC CBA CGA O2A 118.500 3.000
RCC CBA CGA O1A 118.500 3.000
RCC O2A CGA O1A 123.000 3.000
RCC C2A C3A H3A 108.340 3.000
RCC C2A C3A CMA 111.000 3.000
RCC C2A C3A C4A 109.470 3.000
RCC H3A C3A CMA 108.340 3.000
RCC H3A C3A C4A 108.810 3.000
RCC CMA C3A C4A 109.470 3.000
RCC C3A CMA HMAB 109.470 3.000
RCC C3A CMA HMAA 109.470 3.000
RCC C3A CMA HMA 109.470 3.000
RCC HMAB CMA HMAA 109.470 3.000
RCC HMAB CMA HMA 109.470 3.000
RCC HMAA CMA HMA 109.470 3.000
RCC C3A C4A NA 116.500 3.000
RCC C3A C4A CHB 120.000 3.000
RCC NA C4A CHB 116.500 3.000
RCC C4A NA C1A 120.000 3.000
RCC C4A CHB HHB 120.000 3.000
RCC C4A CHB C1B 120.000 3.000
RCC HHB CHB C1B 120.000 3.000
RCC CHB C1B C2B 117.000 3.000
RCC CHB C1B NB 108.000 3.000
RCC C2B C1B NB 108.000 3.000
RCC C1B C2B CMB 126.000 3.000
RCC C1B C2B C3B 108.000 3.000
RCC CMB C2B C3B 126.000 3.000
RCC C2B CMB HMBB 109.470 3.000
RCC C2B CMB HMBA 109.470 3.000
RCC C2B CMB HMB 109.470 3.000
RCC HMBB CMB HMBA 109.470 3.000
RCC HMBB CMB HMB 109.470 3.000
RCC HMBA CMB HMB 109.470 3.000
RCC C2B C3B CAB 117.000 3.000
RCC C2B C3B C4B 108.000 3.000
RCC CAB C3B C4B 117.000 3.000
RCC C3B CAB HAB 120.000 3.000
RCC C3B CAB CBB 120.000 3.000
RCC HAB CAB CBB 120.000 3.000
RCC CAB CBB HBBA 120.000 3.000
RCC CAB CBB HBB 120.000 3.000
RCC HBBA CBB HBB 120.000 3.000
RCC C3B C4B OB 108.000 3.000
RCC C3B C4B NB 108.000 3.000
RCC OB C4B NB 108.000 3.000
RCC C4B NB HNB 126.000 3.000
RCC C4B NB C1B 108.000 3.000
RCC HNB NB C1B 126.000 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
RCC CONST_1 OBD CAD C3D C2D 0.000 0.000 0
RCC CONST_2 CAD C3D C4D CHA 0.000 0.000 0
RCC CONST_3 CAD C3D C2D C1D 180.000 0.000 0
RCC var_1 C3D C2D CMD HMD -89.973 20.000 1
RCC CONST_4 C3D C2D C1D CHD 180.000 0.000 0
RCC var_2 C2D C1D CHD C4C 85.054 20.000 2
RCC var_3 C1D CHD C4C NC -95.017 20.000 2
RCC CONST_5 CHD C4C C3C C2C 180.000 0.000 0
RCC var_4 C4C C3C CAC CBC -89.990 20.000 2
RCC var_5 C3C CAC CBC HBC -60.045 20.000 3
RCC CONST_6 C4C C3C C2C C1C 0.000 0.000 0
RCC var_6 C3C C2C CMC HMC -89.989 20.000 1
RCC CONST_7 C3C C2C C1C CHC 180.000 0.000 0
RCC var_7 C2C C1C CHC OC 179.997 20.000 1
RCC CONST_8 CHD C4C NC C1C 180.000 0.000 0
RCC CONST_9 C4C NC C1C C2C 0.000 0.000 0
RCC CONST_10 OBD CAD CBD CHA 180.000 0.000 0
RCC var_8 CAD CBD CGD O1D -118.538 20.000 3
RCC var_9 CBD CGD O2D CED 179.973 20.000 1
RCC var_10 CGD O2D CED HED 179.993 20.000 1
RCC CONST_11 CAD CBD CHA C1A 180.000 0.000 0
RCC CONST_12 CBD CHA C4D ND 180.000 0.000 0
RCC CONST_13 CHA C4D ND C1D 180.000 0.000 0
RCC CONST_14 C4D ND C1D C2D 0.000 0.000 0
RCC var_11 CBD CHA C1A C2A -4.176 20.000 1
RCC var_12 CHA C1A C2A C3A 180.000 20.000 3
RCC var_13 C1A C2A CAA CBA -174.776 20.000 3
RCC var_14 C2A CAA CBA CGA -175.377 20.000 3
RCC var_15 CAA CBA CGA O1A -0.038 20.000 3
RCC var_16 C1A C2A C3A C4A 0.000 20.000 3
RCC var_17 C2A C3A CMA HMA 59.937 20.000 3
RCC var_18 C2A C3A C4A CHB 180.000 20.000 3
RCC CONST_15 C3A C4A NA C1A 0.000 0.000 0
RCC CONST_16 C4A NA C1A CHA 180.000 0.000 0
RCC var_19 C3A C4A CHB C1B -179.962 20.000 1
RCC CONST_17 C4A CHB C1B C2B -179.998 0.000 0
RCC CONST_18 CHB C1B C2B C3B 180.000 0.000 0
RCC var_20 C1B C2B CMB HMB 90.008 20.000 1
RCC CONST_19 C1B C2B C3B C4B 0.000 0.000 0
RCC var_21 C2B C3B CAB CBB 179.974 20.000 1
RCC CONST_20 C3B CAB CBB HBB -179.995 0.000 0
RCC CONST_21 C2B C3B C4B NB 0.000 0.000 0
RCC CONST_22 C3B C4B NB C1B 0.000 0.000 0
RCC CONST_23 C4B NB C1B CHB 180.000 0.000 0
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
RCC chir_01 C2A C1A C3A CAA positiv
RCC chir_02 C3A C2A C4A CMA negativ
RCC chir_03 CBD CAD CGD CHA 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
RCC plan-1 NA 0.020
RCC plan-1 C1A 0.020
RCC plan-1 C4A 0.020
RCC plan-2 NB 0.020
RCC plan-2 C1B 0.020
RCC plan-2 C4B 0.020
RCC plan-2 HNB 0.020
RCC plan-2 C2B 0.020
RCC plan-2 C3B 0.020
RCC plan-2 CHB 0.020
RCC plan-2 CMB 0.020
RCC plan-2 CAB 0.020
RCC plan-2 OB 0.020
RCC plan-2 C4A 0.020
RCC plan-2 HHB 0.020
RCC plan-2 HAB 0.020
RCC plan-3 NC 0.020
RCC plan-3 C1C 0.020
RCC plan-3 C4C 0.020
RCC plan-3 HNC 0.020
RCC plan-3 C2C 0.020
RCC plan-3 C3C 0.020
RCC plan-3 CHC 0.020
RCC plan-3 CMC 0.020
RCC plan-3 CAC 0.020
RCC plan-3 CHD 0.020
RCC plan-3 HHC 0.020
RCC plan-4 ND 0.020
RCC plan-4 C1D 0.020
RCC plan-4 C4D 0.020
RCC plan-4 HND 0.020
RCC plan-4 C2D 0.020
RCC plan-4 CHD 0.020
RCC plan-4 C3D 0.020
RCC plan-4 CMD 0.020
RCC plan-4 CAD 0.020
RCC plan-4 CBD 0.020
RCC plan-4 CHA 0.020
RCC plan-4 OBD 0.020
RCC plan-4 C1A 0.020
RCC plan-5 C1A 0.020
RCC plan-5 NA 0.020
RCC plan-5 C2A 0.020
RCC plan-5 CHA 0.020
RCC plan-6 C4A 0.020
RCC plan-6 NA 0.020
RCC plan-6 C3A 0.020
RCC plan-6 CHB 0.020
RCC plan-6 HHB 0.020
RCC plan-7 CAB 0.020
RCC plan-7 C3B 0.020
RCC plan-7 CBB 0.020
RCC plan-7 HAB 0.020
RCC plan-7 HBB 0.020
RCC plan-7 HBBA 0.020
RCC plan-8 CGA 0.020
RCC plan-8 O1A 0.020
RCC plan-8 O2A 0.020
RCC plan-8 CBA 0.020
RCC plan-9 CGD 0.020
RCC plan-9 O1D 0.020
RCC plan-9 O2D 0.020
RCC plan-9 CBD 0.020
RCC plan-10 CHC 0.020
RCC plan-10 OC 0.020
RCC plan-10 C1C 0.020
RCC plan-10 HHC 0.020
# ------------------------------------------------------
|
