File: R37.cif

package info (click to toggle)
refmac-dictionary 5.41-3
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 217,852 kB
file content (569 lines) | stat: -rw-r--r-- 26,902 bytes parent folder | download | duplicates (3)
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
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
R37      R37 '3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOX' non-polymer        80  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R37
#
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
 R37           O2     O    O         0.000      0.000    0.000    0.000
 R37           C1     C    C         0.000     -0.915    0.739   -0.310
 R37           C16    C    CR6       0.000     -0.665    1.894   -1.192
 R37           C30    C    CR16      0.000     -1.717    2.740   -1.554
 R37           H301   H    H         0.000     -2.718    2.546   -1.190
 R37           C29    C    CR16      0.000     -1.479    3.820   -2.372
 R37           H291   H    H         0.000     -2.292    4.482   -2.645
 R37           C28    C    CR6       0.000     -0.194    4.063   -2.850
 R37           N1     N    NH2       0.000      0.041    5.152   -3.683
 R37           H12    H    H         0.000     -0.717    5.775   -3.948
 R37           H11    H    H         0.000      0.975    5.339   -4.039
 R37           C27    C    CR16      0.000      0.854    3.219   -2.498
 R37           H271   H    H         0.000      1.853    3.411   -2.872
 R37           C26    C    CR16      0.000      0.624    2.141   -1.674
 R37           H261   H    H         0.000      1.441    1.484   -1.400
 R37           N3     N    NH1       0.000     -2.158    0.502    0.154
 R37           HN31   H    H         0.000     -2.932    1.067   -0.165
 R37           C4     C    CH1       0.000     -2.387   -0.573    1.122
 R37           H41    H    H         0.000     -1.748   -1.432    0.872
 R37           C5     C    CH2       0.000     -2.045   -0.076    2.528
 R37           H51    H    H         0.000     -2.752    0.705    2.819
 R37           H52    H    H         0.000     -1.032    0.332    2.533
 R37           C6     C    CH1       0.000     -2.133   -1.239    3.517
 R37           H61    H    H         0.000     -3.125   -1.707    3.445
 R37           C7     C    CH3       0.000     -1.917   -0.718    4.939
 R37           H73    H    H         0.000     -2.661    0.000    5.170
 R37           H72    H    H         0.000     -1.978   -1.523    5.625
 R37           H71    H    H         0.000     -0.960   -0.268    5.010
 R37           C11    C    CH3       0.000     -1.057   -2.275    3.185
 R37           H113   H    H         0.000     -1.056   -3.034    3.923
 R37           H112   H    H         0.000     -1.259   -2.705    2.238
 R37           H111   H    H         0.000     -0.108   -1.804    3.162
 R37           C12    C    CH2       0.000     -3.855   -1.000    1.075
 R37           H121   H    H         0.000     -4.492   -0.127    1.237
 R37           H122   H    H         0.000     -4.044   -1.737    1.858
 R37           C15    C    CH1       0.000     -4.165   -1.613   -0.292
 R37           H151   H    H         0.000     -3.464   -2.435   -0.492
 R37           O14    O    OH1       0.000     -4.029   -0.613   -1.304
 R37           H14O   H    H         0.000     -4.646    0.110   -1.127
 R37           C17    C    CH1       0.000     -5.598   -2.151   -0.296
 R37           H171   H    H         0.000     -5.703   -2.919    0.482
 R37           C18    C    CH2       0.000     -5.908   -2.764   -1.664
 R37           H181   H    H         0.000     -5.156   -3.520   -1.901
 R37           H182   H    H         0.000     -5.889   -1.982   -2.425
 R37           C19    C    CR6       0.000     -7.272   -3.403   -1.630
 R37           C24    C    CR16      0.000     -7.405   -4.730   -1.268
 R37           H241   H    H         0.000     -6.528   -5.312   -1.012
 R37           C23    C    CR16      0.000     -8.657   -5.315   -1.233
 R37           H231   H    H         0.000     -8.763   -6.352   -0.942
 R37           C22    C    CR16      0.000     -9.776   -4.575   -1.569
 R37           H221   H    H         0.000    -10.756   -5.034   -1.546
 R37           C21    C    CR16      0.000     -9.641   -3.248   -1.936
 R37           H211   H    H         0.000    -10.517   -2.668   -2.199
 R37           C20    C    CR16      0.000     -8.390   -2.663   -1.967
 R37           H201   H    H         0.000     -8.286   -1.624   -2.255
 R37           N16    N    NH1       0.000     -6.532   -1.054   -0.030
 R37           H161   H    H         0.000     -6.270   -0.103   -0.247
 R37           C25    C    C         0.000     -7.741   -1.315    0.505
 R37           O26    O    O         0.000     -8.056   -2.457    0.766
 R37           C34    C    CH2       0.000     -8.702   -0.187    0.779
 R37           H341   H    H         0.000     -8.931    0.331   -0.155
 R37           H342   H    H         0.000     -8.248    0.515    1.481
 R37           O1     O    O2        0.000     -9.906   -0.713    1.341
 R37           C8     C    CR6       0.000    -10.730    0.344    1.566
 R37           C9     C    CR6       0.000    -10.694    1.006    2.784
 R37           C3     C    CH3       0.000     -9.737    0.558    3.859
 R37           H33    H    H         0.000     -8.879    0.129    3.411
 R37           H32    H    H         0.000     -9.450    1.391    4.446
 R37           H31    H    H         0.000    -10.210   -0.162    4.475
 R37           C10    C    CR16      0.000    -11.529    2.085    3.008
 R37           H101   H    H         0.000    -11.495    2.608    3.956
 R37           C13    C    CR16      0.000    -12.406    2.497    2.023
 R37           H131   H    H         0.000    -13.062    3.340    2.201
 R37           C14    C    CR16      0.000    -12.448    1.835    0.809
 R37           H141   H    H         0.000    -13.137    2.160    0.039
 R37           C      C    CR6       0.000    -11.611    0.760    0.579
 R37           C2     C    CH3       0.000    -11.658    0.039   -0.744
 R37           H23    H    H         0.000    -11.939    0.718   -1.507
 R37           H22    H    H         0.000    -10.701   -0.360   -0.963
 R37           H21    H    H         0.000    -12.365   -0.748   -0.693
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
 R37      O2     n/a    C1     START
 R37      C1     O2     N3     .
 R37      C16    C1     C30    .
 R37      C30    C16    C29    .
 R37      H301   C30    .      .
 R37      C29    C30    C28    .
 R37      H291   C29    .      .
 R37      C28    C29    C27    .
 R37      N1     C28    H11    .
 R37      H12    N1     .      .
 R37      H11    N1     .      .
 R37      C27    C28    C26    .
 R37      H271   C27    .      .
 R37      C26    C27    H261   .
 R37      H261   C26    .      .
 R37      N3     C1     C4     .
 R37      HN31   N3     .      .
 R37      C4     N3     C12    .
 R37      H41    C4     .      .
 R37      C5     C4     C6     .
 R37      H51    C5     .      .
 R37      H52    C5     .      .
 R37      C6     C5     C11    .
 R37      H61    C6     .      .
 R37      C7     C6     H71    .
 R37      H73    C7     .      .
 R37      H72    C7     .      .
 R37      H71    C7     .      .
 R37      C11    C6     H111   .
 R37      H113   C11    .      .
 R37      H112   C11    .      .
 R37      H111   C11    .      .
 R37      C12    C4     C15    .
 R37      H121   C12    .      .
 R37      H122   C12    .      .
 R37      C15    C12    C17    .
 R37      H151   C15    .      .
 R37      O14    C15    H14O   .
 R37      H14O   O14    .      .
 R37      C17    C15    N16    .
 R37      H171   C17    .      .
 R37      C18    C17    C19    .
 R37      H181   C18    .      .
 R37      H182   C18    .      .
 R37      C19    C18    C24    .
 R37      C24    C19    C23    .
 R37      H241   C24    .      .
 R37      C23    C24    C22    .
 R37      H231   C23    .      .
 R37      C22    C23    C21    .
 R37      H221   C22    .      .
 R37      C21    C22    C20    .
 R37      H211   C21    .      .
 R37      C20    C21    H201   .
 R37      H201   C20    .      .
 R37      N16    C17    C25    .
 R37      H161   N16    .      .
 R37      C25    N16    C34    .
 R37      O26    C25    .      .
 R37      C34    C25    O1     .
 R37      H341   C34    .      .
 R37      H342   C34    .      .
 R37      O1     C34    C8     .
 R37      C8     O1     C9     .
 R37      C9     C8     C10    .
 R37      C3     C9     H31    .
 R37      H33    C3     .      .
 R37      H32    C3     .      .
 R37      H31    C3     .      .
 R37      C10    C9     C13    .
 R37      H101   C10    .      .
 R37      C13    C10    C14    .
 R37      H131   C13    .      .
 R37      C14    C13    C      .
 R37      H141   C14    .      .
 R37      C      C14    C2     .
 R37      C2     C      H21    .
 R37      H23    C2     .      .
 R37      H22    C2     .      .
 R37      H21    C2     .      END
 R37      C      C8     .    ADD
 R37      C16    C26    .    ADD
 R37      C19    C20    .    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
 R37      C      C8        double      1.487    0.020
 R37      C      C14       single      1.390    0.020
 R37      C2     C         single      1.506    0.020
 R37      C9     C8        single      1.487    0.020
 R37      C8     O1        single      1.370    0.020
 R37      C10    C9        double      1.390    0.020
 R37      C3     C9        single      1.506    0.020
 R37      C13    C10       single      1.390    0.020
 R37      H101   C10       single      1.083    0.020
 R37      C14    C13       double      1.390    0.020
 R37      H131   C13       single      1.083    0.020
 R37      H141   C14       single      1.083    0.020
 R37      H31    C3        single      1.059    0.020
 R37      H32    C3        single      1.059    0.020
 R37      H33    C3        single      1.059    0.020
 R37      H21    C2        single      1.059    0.020
 R37      H22    C2        single      1.059    0.020
 R37      H23    C2        single      1.059    0.020
 R37      C16    C26       double      1.390    0.020
 R37      C30    C16       single      1.390    0.020
 R37      C16    C1        single      1.500    0.020
 R37      C26    C27       single      1.390    0.020
 R37      H261   C26       single      1.083    0.020
 R37      C27    C28       double      1.390    0.020
 R37      H271   C27       single      1.083    0.020
 R37      C28    C29       single      1.390    0.020
 R37      N1     C28       single      1.355    0.020
 R37      C29    C30       double      1.390    0.020
 R37      H291   C29       single      1.083    0.020
 R37      H11    N1        single      1.010    0.020
 R37      H12    N1        single      1.010    0.020
 R37      H301   C30       single      1.083    0.020
 R37      O1     C34       single      1.426    0.020
 R37      C34    C25       single      1.510    0.020
 R37      H341   C34       single      1.092    0.020
 R37      H342   C34       single      1.092    0.020
 R37      O26    C25       double      1.220    0.020
 R37      C25    N16       single      1.330    0.020
 R37      N16    C17       single      1.450    0.020
 R37      H161   N16       single      1.010    0.020
 R37      O14    C15       single      1.432    0.020
 R37      C15    C12       single      1.524    0.020
 R37      C17    C15       single      1.524    0.020
 R37      H151   C15       single      1.099    0.020
 R37      H14O   O14       single      0.967    0.020
 R37      C12    C4        single      1.524    0.020
 R37      H121   C12       single      1.092    0.020
 R37      H122   C12       single      1.092    0.020
 R37      C5     C4        single      1.524    0.020
 R37      C4     N3        single      1.450    0.020
 R37      H41    C4        single      1.099    0.020
 R37      C6     C5        single      1.524    0.020
 R37      H51    C5        single      1.092    0.020
 R37      H52    C5        single      1.092    0.020
 R37      C11    C6        single      1.524    0.020
 R37      C7     C6        single      1.524    0.020
 R37      H61    C6        single      1.099    0.020
 R37      H111   C11       single      1.059    0.020
 R37      H112   C11       single      1.059    0.020
 R37      H113   C11       single      1.059    0.020
 R37      H71    C7        single      1.059    0.020
 R37      H72    C7        single      1.059    0.020
 R37      H73    C7        single      1.059    0.020
 R37      N3     C1        single      1.330    0.020
 R37      HN31   N3        single      1.010    0.020
 R37      C1     O2        double      1.220    0.020
 R37      C18    C17       single      1.524    0.020
 R37      H171   C17       single      1.099    0.020
 R37      C19    C18       single      1.511    0.020
 R37      H181   C18       single      1.092    0.020
 R37      H182   C18       single      1.092    0.020
 R37      C19    C20       double      1.390    0.020
 R37      C24    C19       single      1.390    0.020
 R37      C20    C21       single      1.390    0.020
 R37      H201   C20       single      1.083    0.020
 R37      C21    C22       double      1.390    0.020
 R37      H211   C21       single      1.083    0.020
 R37      C22    C23       single      1.390    0.020
 R37      H221   C22       single      1.083    0.020
 R37      C23    C24       double      1.390    0.020
 R37      H231   C23       single      1.083    0.020
 R37      H241   C24       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
 R37      O2     C1     C16     120.500    3.000
 R37      O2     C1     N3      123.000    3.000
 R37      C16    C1     N3      120.000    3.000
 R37      C1     C16    C30     120.000    3.000
 R37      C1     C16    C26     120.000    3.000
 R37      C30    C16    C26     120.000    3.000
 R37      C16    C30    H301    120.000    3.000
 R37      C16    C30    C29     120.000    3.000
 R37      H301   C30    C29     120.000    3.000
 R37      C30    C29    H291    120.000    3.000
 R37      C30    C29    C28     120.000    3.000
 R37      H291   C29    C28     120.000    3.000
 R37      C29    C28    N1      120.000    3.000
 R37      C29    C28    C27     120.000    3.000
 R37      N1     C28    C27     120.000    3.000
 R37      C28    N1     H12     120.000    3.000
 R37      C28    N1     H11     120.000    3.000
 R37      H12    N1     H11     120.000    3.000
 R37      C28    C27    H271    120.000    3.000
 R37      C28    C27    C26     120.000    3.000
 R37      H271   C27    C26     120.000    3.000
 R37      C27    C26    H261    120.000    3.000
 R37      C27    C26    C16     120.000    3.000
 R37      H261   C26    C16     120.000    3.000
 R37      C1     N3     HN31    120.000    3.000
 R37      C1     N3     C4      121.500    3.000
 R37      HN31   N3     C4      118.500    3.000
 R37      N3     C4     H41     108.550    3.000
 R37      N3     C4     C5      110.000    3.000
 R37      N3     C4     C12     110.000    3.000
 R37      H41    C4     C5      108.340    3.000
 R37      H41    C4     C12     108.340    3.000
 R37      C5     C4     C12     109.470    3.000
 R37      C4     C5     H51     109.470    3.000
 R37      C4     C5     H52     109.470    3.000
 R37      C4     C5     C6      111.000    3.000
 R37      H51    C5     H52     107.900    3.000
 R37      H51    C5     C6      109.470    3.000
 R37      H52    C5     C6      109.470    3.000
 R37      C5     C6     H61     108.340    3.000
 R37      C5     C6     C7      111.000    3.000
 R37      C5     C6     C11     111.000    3.000
 R37      H61    C6     C7      108.340    3.000
 R37      H61    C6     C11     108.340    3.000
 R37      C7     C6     C11     111.000    3.000
 R37      C6     C7     H73     109.470    3.000
 R37      C6     C7     H72     109.470    3.000
 R37      C6     C7     H71     109.470    3.000
 R37      H73    C7     H72     109.470    3.000
 R37      H73    C7     H71     109.470    3.000
 R37      H72    C7     H71     109.470    3.000
 R37      C6     C11    H113    109.470    3.000
 R37      C6     C11    H112    109.470    3.000
 R37      C6     C11    H111    109.470    3.000
 R37      H113   C11    H112    109.470    3.000
 R37      H113   C11    H111    109.470    3.000
 R37      H112   C11    H111    109.470    3.000
 R37      C4     C12    H121    109.470    3.000
 R37      C4     C12    H122    109.470    3.000
 R37      C4     C12    C15     111.000    3.000
 R37      H121   C12    H122    107.900    3.000
 R37      H121   C12    C15     109.470    3.000
 R37      H122   C12    C15     109.470    3.000
 R37      C12    C15    H151    108.340    3.000
 R37      C12    C15    O14     109.470    3.000
 R37      C12    C15    C17     111.000    3.000
 R37      H151   C15    O14     109.470    3.000
 R37      H151   C15    C17     108.340    3.000
 R37      O14    C15    C17     109.470    3.000
 R37      C15    O14    H14O    109.470    3.000
 R37      C15    C17    H171    108.340    3.000
 R37      C15    C17    C18     111.000    3.000
 R37      C15    C17    N16     110.000    3.000
 R37      H171   C17    C18     108.340    3.000
 R37      H171   C17    N16     108.550    3.000
 R37      C18    C17    N16     110.000    3.000
 R37      C17    C18    H181    109.470    3.000
 R37      C17    C18    H182    109.470    3.000
 R37      C17    C18    C19     109.470    3.000
 R37      H181   C18    H182    107.900    3.000
 R37      H181   C18    C19     109.470    3.000
 R37      H182   C18    C19     109.470    3.000
 R37      C18    C19    C24     120.000    3.000
 R37      C18    C19    C20     120.000    3.000
 R37      C24    C19    C20     120.000    3.000
 R37      C19    C24    H241    120.000    3.000
 R37      C19    C24    C23     120.000    3.000
 R37      H241   C24    C23     120.000    3.000
 R37      C24    C23    H231    120.000    3.000
 R37      C24    C23    C22     120.000    3.000
 R37      H231   C23    C22     120.000    3.000
 R37      C23    C22    H221    120.000    3.000
 R37      C23    C22    C21     120.000    3.000
 R37      H221   C22    C21     120.000    3.000
 R37      C22    C21    H211    120.000    3.000
 R37      C22    C21    C20     120.000    3.000
 R37      H211   C21    C20     120.000    3.000
 R37      C21    C20    H201    120.000    3.000
 R37      C21    C20    C19     120.000    3.000
 R37      H201   C20    C19     120.000    3.000
 R37      C17    N16    H161    118.500    3.000
 R37      C17    N16    C25     121.500    3.000
 R37      H161   N16    C25     120.000    3.000
 R37      N16    C25    O26     123.000    3.000
 R37      N16    C25    C34     116.500    3.000
 R37      O26    C25    C34     120.500    3.000
 R37      C25    C34    H341    109.470    3.000
 R37      C25    C34    H342    109.470    3.000
 R37      C25    C34    O1      109.470    3.000
 R37      H341   C34    H342    107.900    3.000
 R37      H341   C34    O1      109.470    3.000
 R37      H342   C34    O1      109.470    3.000
 R37      C34    O1     C8      120.000    3.000
 R37      O1     C8     C9      120.000    3.000
 R37      O1     C8     C       120.000    3.000
 R37      C9     C8     C       120.000    3.000
 R37      C8     C9     C3      120.000    3.000
 R37      C8     C9     C10     120.000    3.000
 R37      C3     C9     C10     120.000    3.000
 R37      C9     C3     H33     109.470    3.000
 R37      C9     C3     H32     109.470    3.000
 R37      C9     C3     H31     109.470    3.000
 R37      H33    C3     H32     109.470    3.000
 R37      H33    C3     H31     109.470    3.000
 R37      H32    C3     H31     109.470    3.000
 R37      C9     C10    H101    120.000    3.000
 R37      C9     C10    C13     120.000    3.000
 R37      H101   C10    C13     120.000    3.000
 R37      C10    C13    H131    120.000    3.000
 R37      C10    C13    C14     120.000    3.000
 R37      H131   C13    C14     120.000    3.000
 R37      C13    C14    H141    120.000    3.000
 R37      C13    C14    C       120.000    3.000
 R37      H141   C14    C       120.000    3.000
 R37      C14    C      C2      120.000    3.000
 R37      C14    C      C8      120.000    3.000
 R37      C2     C      C8      120.000    3.000
 R37      C      C2     H23     109.470    3.000
 R37      C      C2     H22     109.470    3.000
 R37      C      C2     H21     109.470    3.000
 R37      H23    C2     H22     109.470    3.000
 R37      H23    C2     H21     109.470    3.000
 R37      H22    C2     H21     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
 R37      var_1    O2     C1     C16    C30      179.730   20.000   1
 R37      CONST_1  C1     C16    C26    C27      180.000    0.000   0
 R37      CONST_2  C1     C16    C30    C29      180.000    0.000   0
 R37      CONST_3  C16    C30    C29    C28        0.000    0.000   0
 R37      CONST_4  C30    C29    C28    C27        0.000    0.000   0
 R37      CONST_5  C29    C28    N1     H11     -179.984    0.000   0
 R37      CONST_6  C29    C28    C27    C26        0.000    0.000   0
 R37      CONST_7  C28    C27    C26    C16        0.000    0.000   0
 R37      CONST_8  O2     C1     N3     C4         0.000    0.000   0
 R37      var_2    C1     N3     C4     C12     -157.966   20.000   3
 R37      var_3    N3     C4     C5     C6      -173.721   20.000   3
 R37      var_4    C4     C5     C6     C11       65.095   20.000   3
 R37      var_5    C5     C6     C7     H71      -60.069   20.000   3
 R37      var_6    C5     C6     C11    H111      54.593   20.000   3
 R37      var_7    N3     C4     C12    C15       64.986   20.000   3
 R37      var_8    C4     C12    C15    C17      175.047   20.000   3
 R37      var_9    C12    C15    O14    H14O     -59.990   20.000   1
 R37      var_10   C12    C15    C17    N16       60.010   20.000   3
 R37      var_11   C15    C17    C18    C19      175.003   20.000   3
 R37      var_12   C17    C18    C19    C24      -90.258   20.000   2
 R37      CONST_9  C18    C19    C20    C21      180.000    0.000   0
 R37      CONST_10 C18    C19    C24    C23      180.000    0.000   0
 R37      CONST_11 C19    C24    C23    C22        0.000    0.000   0
 R37      CONST_12 C24    C23    C22    C21        0.000    0.000   0
 R37      CONST_13 C23    C22    C21    C20        0.000    0.000   0
 R37      CONST_14 C22    C21    C20    C19        0.000    0.000   0
 R37      var_13   C15    C17    N16    C25     -155.006   20.000   3
 R37      CONST_15 C17    N16    C25    C34      180.000    0.000   0
 R37      var_14   N16    C25    C34    O1       179.952   20.000   3
 R37      var_15   C25    C34    O1     C8       179.972   20.000   1
 R37      var_16   C34    O1     C8     C9       -90.229   20.000   1
 R37      CONST_16 O1     C8     C9     C10      180.000    0.000   0
 R37      var_17   C8     C9     C3     H31      -90.587   20.000   1
 R37      CONST_17 C8     C9     C10    C13        0.000    0.000   0
 R37      CONST_18 C9     C10    C13    C14        0.000    0.000   0
 R37      CONST_19 C10    C13    C14    C          0.000    0.000   0
 R37      CONST_20 C13    C14    C      C2       180.000    0.000   0
 R37      CONST_21 C14    C      C8     O1       180.000    0.000   0
 R37      var_18   C14    C      C2     H21      -89.930   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
 R37      chir_01  C15    O14    C12    C17       negativ
 R37      chir_02  C4     C12    C5     N3        positiv
 R37      chir_03  C6     C5     C11    C7        negativ
 R37      chir_04  C17    N16    C15    C18       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
 R37      plan-1    C         0.020
 R37      plan-1    C8        0.020
 R37      plan-1    C14       0.020
 R37      plan-1    C2        0.020
 R37      plan-1    C9        0.020
 R37      plan-1    C10       0.020
 R37      plan-1    C13       0.020
 R37      plan-1    O1        0.020
 R37      plan-1    C3        0.020
 R37      plan-1    H101      0.020
 R37      plan-1    H131      0.020
 R37      plan-1    H141      0.020
 R37      plan-2    C16       0.020
 R37      plan-2    C26       0.020
 R37      plan-2    C30       0.020
 R37      plan-2    C1        0.020
 R37      plan-2    C27       0.020
 R37      plan-2    C28       0.020
 R37      plan-2    C29       0.020
 R37      plan-2    H261      0.020
 R37      plan-2    H271      0.020
 R37      plan-2    N1        0.020
 R37      plan-2    H291      0.020
 R37      plan-2    H301      0.020
 R37      plan-2    H12       0.020
 R37      plan-2    H11       0.020
 R37      plan-3    N1        0.020
 R37      plan-3    C28       0.020
 R37      plan-3    H11       0.020
 R37      plan-3    H12       0.020
 R37      plan-4    C25       0.020
 R37      plan-4    C34       0.020
 R37      plan-4    O26       0.020
 R37      plan-4    N16       0.020
 R37      plan-4    H161      0.020
 R37      plan-5    N16       0.020
 R37      plan-5    C25       0.020
 R37      plan-5    C17       0.020
 R37      plan-5    H161      0.020
 R37      plan-6    N3        0.020
 R37      plan-6    C4        0.020
 R37      plan-6    C1        0.020
 R37      plan-6    HN31      0.020
 R37      plan-7    C1        0.020
 R37      plan-7    C16       0.020
 R37      plan-7    N3        0.020
 R37      plan-7    O2        0.020
 R37      plan-7    HN31      0.020
 R37      plan-8    C19       0.020
 R37      plan-8    C18       0.020
 R37      plan-8    C20       0.020
 R37      plan-8    C24       0.020
 R37      plan-8    C21       0.020
 R37      plan-8    C22       0.020
 R37      plan-8    C23       0.020
 R37      plan-8    H201      0.020
 R37      plan-8    H211      0.020
 R37      plan-8    H221      0.020
 R37      plan-8    H231      0.020
 R37      plan-8    H241      0.020
# ------------------------------------------------------