File: XMB.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 (546 lines) | stat: -rw-r--r-- 25,897 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
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
XMB      XMB '4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL' non-polymer        75  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMB
#
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
 XMB           O28    O    OS        0.000      0.000    0.000    0.000
 XMB           S22    S    ST        0.000     -1.084    0.392    0.832
 XMB           O23    O    OS        0.000     -1.127    1.569    1.625
 XMB           C12    C    CR6       0.000     -1.339   -0.948    1.947
 XMB           C15    C    CR16      0.000     -1.980   -0.716    3.163
 XMB           H15    H    H         0.000     -2.315    0.284    3.407
 XMB           C14    C    CR16      0.000     -2.192   -1.728    4.047
 XMB           H14    H    H         0.000     -2.690   -1.533    4.989
 XMB           C13    C    CR66      0.000     -1.761   -3.029    3.733
 XMB           C18    C    CR16      0.000     -1.968   -4.100    4.619
 XMB           H18    H    H         0.000     -2.472   -3.936    5.563
 XMB           C20    C    CR6       0.000     -1.531   -5.345    4.283
 XMB           CL21   CL   CL        0.000     -1.783   -6.665    5.381
 XMB           C19    C    CR16      0.000     -0.889   -5.577    3.065
 XMB           H19    H    H         0.000     -0.556   -6.578    2.820
 XMB           C17    C    CR16      0.000     -0.677   -4.565    2.182
 XMB           H17    H    H         0.000     -0.177   -4.759    1.241
 XMB           C16    C    CR66      0.000     -1.109   -3.264    2.497
 XMB           C11    C    CR16      0.000     -0.908   -2.194    1.610
 XMB           H11    H    H         0.000     -0.411   -2.359    0.661
 XMB           N24    N    NH1       0.000     -2.407    0.469   -0.161
 XMB           H24    H    H         0.000     -2.307    0.289   -1.150
 XMB           C26    C    CH2       0.000     -3.721    0.798    0.396
 XMB           H261   H    H         0.000     -3.625    1.641    1.082
 XMB           H262   H    H         0.000     -4.114   -0.066    0.936
 XMB           C25    C    CH1       0.000     -4.677    1.169   -0.740
 XMB           H25    H    H         0.000     -4.814    0.302   -1.402
 XMB           C1     C    C         0.000     -6.009    1.575   -0.162
 XMB           N3     N    N         0.000     -6.936    0.637    0.118
 XMB           C9     C    CH2       0.000     -6.604   -0.781   -0.029
 XMB           H91    H    H         0.000     -6.755   -1.287    0.927
 XMB           H92    H    H         0.000     -5.558   -0.877   -0.329
 XMB           C10    C    CH2       0.000     -7.500   -1.414   -1.090
 XMB           H101   H    H         0.000     -7.255   -2.474   -1.189
 XMB           H102   H    H         0.000     -7.341   -0.914   -2.048
 XMB           S6     S    ST        0.000     -9.236   -1.237   -0.594
 XMB           O7     O    OS        0.000    -10.070   -1.652   -1.667
 XMB           O8     O    OS        0.000     -9.411   -1.811    0.694
 XMB           C5     C    CH2       0.000     -9.314    0.571   -0.450
 XMB           H51    H    H         0.000    -10.310    0.869   -0.115
 XMB           H52    H    H         0.000     -9.108    1.024   -1.423
 XMB           C4     C    CH2       0.000     -8.270    1.043    0.565
 XMB           H42    H    H         0.000     -8.482    0.594    1.538
 XMB           H41    H    H         0.000     -8.312    2.131    0.650
 XMB           O2     O    O         0.000     -6.247    2.745    0.048
 XMB           N27    N    NH1       0.000     -4.115    2.288   -1.507
 XMB           H27    H    H         0.000     -3.458    2.978   -1.173
 XMB           C29    C    CH2       0.000     -4.695    2.209   -2.855
 XMB           H291   H    H         0.000     -5.782    2.290   -2.789
 XMB           H292   H    H         0.000     -4.429    1.253   -3.310
 XMB           C37    C    CH1       0.000     -4.148    3.353   -3.713
 XMB           H37    H    H         0.000     -3.049    3.328   -3.703
 XMB           C38    C    CH2       0.000     -4.652    3.201   -5.151
 XMB           H381   H    H         0.000     -5.743    3.149   -5.152
 XMB           H382   H    H         0.000     -4.245    2.286   -5.587
 XMB           C34    C    CH2       0.000     -4.196    4.407   -5.974
 XMB           H342   H    H         0.000     -4.531    4.287   -7.006
 XMB           H341   H    H         0.000     -3.106    4.469   -5.951
 XMB           C41    C    CH2       0.000     -4.637    4.693   -3.153
 XMB           H411   H    H         0.000     -4.219    4.848   -2.156
 XMB           H412   H    H         0.000     -5.727    4.688   -3.093
 XMB           C36    C    CH2       0.000     -4.181    5.821   -4.080
 XMB           H361   H    H         0.000     -3.092    5.808   -4.156
 XMB           H362   H    H         0.000     -4.505    6.779   -3.668
 XMB           N31    N    NT        0.000     -4.768    5.636   -5.412
 XMB           C32    C    CR6       0.000     -4.309    6.688   -6.201
 XMB           C33    C    CR16      0.000     -4.679    8.003   -5.923
 XMB           H33    H    H         0.000     -5.331    8.226   -5.087
 XMB           C35    C    CR16      0.000     -3.464    6.453   -7.284
 XMB           H35    H    H         0.000     -3.148    5.446   -7.526
 XMB           C40    C    CR16      0.000     -3.036    7.521   -8.044
 XMB           H40    H    H         0.000     -2.387    7.347   -8.893
 XMB           N39    N    NRD6      0.000     -3.409    8.753   -7.750
 XMB           C30    C    CR16      0.000     -4.203    9.017   -6.730
 XMB           H30    H    H         0.000     -4.484   10.042   -6.522
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
 XMB      O28    n/a    S22    START
 XMB      S22    O28    N24    .
 XMB      O23    S22    .      .
 XMB      C12    S22    C15    .
 XMB      C15    C12    C14    .
 XMB      H15    C15    .      .
 XMB      C14    C15    C13    .
 XMB      H14    C14    .      .
 XMB      C13    C14    C18    .
 XMB      C18    C13    C20    .
 XMB      H18    C18    .      .
 XMB      C20    C18    C19    .
 XMB      CL21   C20    .      .
 XMB      C19    C20    C17    .
 XMB      H19    C19    .      .
 XMB      C17    C19    C16    .
 XMB      H17    C17    .      .
 XMB      C16    C17    C11    .
 XMB      C11    C16    H11    .
 XMB      H11    C11    .      .
 XMB      N24    S22    C26    .
 XMB      H24    N24    .      .
 XMB      C26    N24    C25    .
 XMB      H261   C26    .      .
 XMB      H262   C26    .      .
 XMB      C25    C26    N27    .
 XMB      H25    C25    .      .
 XMB      C1     C25    O2     .
 XMB      N3     C1     C9     .
 XMB      C9     N3     C10    .
 XMB      H91    C9     .      .
 XMB      H92    C9     .      .
 XMB      C10    C9     S6     .
 XMB      H101   C10    .      .
 XMB      H102   C10    .      .
 XMB      S6     C10    C5     .
 XMB      O7     S6     .      .
 XMB      O8     S6     .      .
 XMB      C5     S6     C4     .
 XMB      H51    C5     .      .
 XMB      H52    C5     .      .
 XMB      C4     C5     H41    .
 XMB      H42    C4     .      .
 XMB      H41    C4     .      .
 XMB      O2     C1     .      .
 XMB      N27    C25    C29    .
 XMB      H27    N27    .      .
 XMB      C29    N27    C37    .
 XMB      H291   C29    .      .
 XMB      H292   C29    .      .
 XMB      C37    C29    C41    .
 XMB      H37    C37    .      .
 XMB      C38    C37    C34    .
 XMB      H381   C38    .      .
 XMB      H382   C38    .      .
 XMB      C34    C38    H341   .
 XMB      H342   C34    .      .
 XMB      H341   C34    .      .
 XMB      C41    C37    C36    .
 XMB      H411   C41    .      .
 XMB      H412   C41    .      .
 XMB      C36    C41    N31    .
 XMB      H361   C36    .      .
 XMB      H362   C36    .      .
 XMB      N31    C36    C32    .
 XMB      C32    N31    C35    .
 XMB      C33    C32    H33    .
 XMB      H33    C33    .      .
 XMB      C35    C32    C40    .
 XMB      H35    C35    .      .
 XMB      C40    C35    N39    .
 XMB      H40    C40    .      .
 XMB      N39    C40    C30    .
 XMB      C30    N39    H30    .
 XMB      H30    C30    .      END
 XMB      N3     C4     .    ADD
 XMB      C11    C12    .    ADD
 XMB      C13    C16    .    ADD
 XMB      C30    C33    .    ADD
 XMB      N31    C34    .    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
 XMB      O2     C1        double      1.220    0.020
 XMB      N3     C1        single      1.330    0.020
 XMB      C1     C25       single      1.500    0.020
 XMB      N3     C4        single      1.455    0.020
 XMB      C9     N3        single      1.455    0.020
 XMB      C4     C5        single      1.524    0.020
 XMB      H41    C4        single      1.092    0.020
 XMB      H42    C4        single      1.092    0.020
 XMB      C5     S6        single      1.662    0.020
 XMB      H51    C5        single      1.092    0.020
 XMB      H52    C5        single      1.092    0.020
 XMB      O7     S6        double      1.436    0.020
 XMB      O8     S6        double      1.436    0.020
 XMB      S6     C10       single      1.662    0.020
 XMB      C10    C9        single      1.524    0.020
 XMB      H91    C9        single      1.092    0.020
 XMB      H92    C9        single      1.092    0.020
 XMB      H101   C10       single      1.092    0.020
 XMB      H102   C10       single      1.092    0.020
 XMB      C11    C12       double      1.390    0.020
 XMB      C11    C16       single      1.390    0.020
 XMB      H11    C11       single      1.083    0.020
 XMB      C15    C12       single      1.390    0.020
 XMB      C12    S22       single      1.595    0.020
 XMB      C13    C14       single      1.390    0.020
 XMB      C13    C16       double      1.490    0.020
 XMB      C18    C13       single      1.390    0.020
 XMB      C14    C15       double      1.390    0.020
 XMB      H14    C14       single      1.083    0.020
 XMB      H15    C15       single      1.083    0.020
 XMB      C16    C17       single      1.390    0.020
 XMB      C17    C19       double      1.390    0.020
 XMB      H17    C17       single      1.083    0.020
 XMB      C20    C18       double      1.390    0.020
 XMB      H18    C18       single      1.083    0.020
 XMB      C19    C20       single      1.390    0.020
 XMB      H19    C19       single      1.083    0.020
 XMB      CL21   C20       single      1.795    0.020
 XMB      O23    S22       double      1.436    0.020
 XMB      N24    S22       single      1.600    0.020
 XMB      S22    O28       double      1.436    0.020
 XMB      C26    N24       single      1.450    0.020
 XMB      H24    N24       single      1.010    0.020
 XMB      C25    C26       single      1.524    0.020
 XMB      N27    C25       single      1.450    0.020
 XMB      H25    C25       single      1.099    0.020
 XMB      H261   C26       single      1.092    0.020
 XMB      H262   C26       single      1.092    0.020
 XMB      C29    N27       single      1.450    0.020
 XMB      H27    N27       single      1.010    0.020
 XMB      C37    C29       single      1.524    0.020
 XMB      H291   C29       single      1.092    0.020
 XMB      H292   C29       single      1.092    0.020
 XMB      C30    C33       double      1.390    0.020
 XMB      C30    N39       single      1.337    0.020
 XMB      H30    C30       single      1.083    0.020
 XMB      C32    N31       single      1.405    0.020
 XMB      N31    C34       single      1.469    0.020
 XMB      N31    C36       single      1.469    0.020
 XMB      C33    C32       single      1.390    0.020
 XMB      C35    C32       double      1.390    0.020
 XMB      H33    C33       single      1.083    0.020
 XMB      C34    C38       single      1.524    0.020
 XMB      H341   C34       single      1.092    0.020
 XMB      H342   C34       single      1.092    0.020
 XMB      C40    C35       single      1.390    0.020
 XMB      H35    C35       single      1.083    0.020
 XMB      C36    C41       single      1.524    0.020
 XMB      H361   C36       single      1.092    0.020
 XMB      H362   C36       single      1.092    0.020
 XMB      C38    C37       single      1.524    0.020
 XMB      C41    C37       single      1.524    0.020
 XMB      H37    C37       single      1.099    0.020
 XMB      H381   C38       single      1.092    0.020
 XMB      H382   C38       single      1.092    0.020
 XMB      N39    C40       double      1.337    0.020
 XMB      H40    C40       single      1.083    0.020
 XMB      H411   C41       single      1.092    0.020
 XMB      H412   C41       single      1.092    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
 XMB      O28    S22    O23     109.500    3.000
 XMB      O28    S22    C12     109.500    3.000
 XMB      O28    S22    N24     109.500    3.000
 XMB      O23    S22    C12     109.500    3.000
 XMB      O23    S22    N24     109.500    3.000
 XMB      C12    S22    N24     109.500    3.000
 XMB      S22    C12    C15     120.000    3.000
 XMB      S22    C12    C11     120.000    3.000
 XMB      C15    C12    C11     120.000    3.000
 XMB      C12    C15    H15     120.000    3.000
 XMB      C12    C15    C14     120.000    3.000
 XMB      H15    C15    C14     120.000    3.000
 XMB      C15    C14    H14     120.000    3.000
 XMB      C15    C14    C13     120.000    3.000
 XMB      H14    C14    C13     120.000    3.000
 XMB      C14    C13    C18     120.000    3.000
 XMB      C14    C13    C16     120.000    3.000
 XMB      C18    C13    C16     120.000    3.000
 XMB      C13    C18    H18     120.000    3.000
 XMB      C13    C18    C20     120.000    3.000
 XMB      H18    C18    C20     120.000    3.000
 XMB      C18    C20    CL21    120.000    3.000
 XMB      C18    C20    C19     120.000    3.000
 XMB      CL21   C20    C19     120.000    3.000
 XMB      C20    C19    H19     120.000    3.000
 XMB      C20    C19    C17     120.000    3.000
 XMB      H19    C19    C17     120.000    3.000
 XMB      C19    C17    H17     120.000    3.000
 XMB      C19    C17    C16     120.000    3.000
 XMB      H17    C17    C16     120.000    3.000
 XMB      C17    C16    C11     120.000    3.000
 XMB      C17    C16    C13     120.000    3.000
 XMB      C11    C16    C13     120.000    3.000
 XMB      C16    C11    H11     120.000    3.000
 XMB      C16    C11    C12     120.000    3.000
 XMB      H11    C11    C12     120.000    3.000
 XMB      S22    N24    H24     120.000    3.000
 XMB      S22    N24    C26     120.000    3.000
 XMB      H24    N24    C26     118.500    3.000
 XMB      N24    C26    H261    109.470    3.000
 XMB      N24    C26    H262    109.470    3.000
 XMB      N24    C26    C25     110.000    3.000
 XMB      H261   C26    H262    107.900    3.000
 XMB      H261   C26    C25     109.470    3.000
 XMB      H262   C26    C25     109.470    3.000
 XMB      C26    C25    H25     108.340    3.000
 XMB      C26    C25    C1      109.470    3.000
 XMB      C26    C25    N27     110.000    3.000
 XMB      H25    C25    C1      108.810    3.000
 XMB      H25    C25    N27     108.550    3.000
 XMB      C1     C25    N27     111.600    3.000
 XMB      C25    C1     N3      116.500    3.000
 XMB      C25    C1     O2      120.500    3.000
 XMB      N3     C1     O2      123.000    3.000
 XMB      C1     N3     C9      127.000    3.000
 XMB      C1     N3     C4      127.000    3.000
 XMB      C9     N3     C4      120.000    3.000
 XMB      N3     C9     H91     109.470    3.000
 XMB      N3     C9     H92     109.470    3.000
 XMB      N3     C9     C10     105.000    3.000
 XMB      H91    C9     H92     107.900    3.000
 XMB      H91    C9     C10     109.470    3.000
 XMB      H92    C9     C10     109.470    3.000
 XMB      C9     C10    H101    109.470    3.000
 XMB      C9     C10    H102    109.470    3.000
 XMB      C9     C10    S6      109.500    3.000
 XMB      H101   C10    H102    107.900    3.000
 XMB      H101   C10    S6      109.500    3.000
 XMB      H102   C10    S6      109.500    3.000
 XMB      C10    S6     O7      109.500    3.000
 XMB      C10    S6     O8      109.500    3.000
 XMB      C10    S6     C5      109.500    3.000
 XMB      O7     S6     O8      109.500    3.000
 XMB      O7     S6     C5      109.500    3.000
 XMB      O8     S6     C5      109.500    3.000
 XMB      S6     C5     H51     109.500    3.000
 XMB      S6     C5     H52     109.500    3.000
 XMB      S6     C5     C4      109.500    3.000
 XMB      H51    C5     H52     107.900    3.000
 XMB      H51    C5     C4      109.470    3.000
 XMB      H52    C5     C4      109.470    3.000
 XMB      C5     C4     H42     109.470    3.000
 XMB      C5     C4     H41     109.470    3.000
 XMB      C5     C4     N3      105.000    3.000
 XMB      H42    C4     H41     107.900    3.000
 XMB      H42    C4     N3      109.470    3.000
 XMB      H41    C4     N3      109.470    3.000
 XMB      C25    N27    H27     118.500    3.000
 XMB      C25    N27    C29     120.000    3.000
 XMB      H27    N27    C29     118.500    3.000
 XMB      N27    C29    H291    109.470    3.000
 XMB      N27    C29    H292    109.470    3.000
 XMB      N27    C29    C37     110.000    3.000
 XMB      H291   C29    H292    107.900    3.000
 XMB      H291   C29    C37     109.470    3.000
 XMB      H292   C29    C37     109.470    3.000
 XMB      C29    C37    H37     108.340    3.000
 XMB      C29    C37    C38     109.470    3.000
 XMB      C29    C37    C41     109.470    3.000
 XMB      H37    C37    C38     108.340    3.000
 XMB      H37    C37    C41     108.340    3.000
 XMB      C38    C37    C41     109.470    3.000
 XMB      C37    C38    H381    109.470    3.000
 XMB      C37    C38    H382    109.470    3.000
 XMB      C37    C38    C34     111.000    3.000
 XMB      H381   C38    H382    107.900    3.000
 XMB      H381   C38    C34     109.470    3.000
 XMB      H382   C38    C34     109.470    3.000
 XMB      C38    C34    H342    109.470    3.000
 XMB      C38    C34    H341    109.470    3.000
 XMB      C38    C34    N31     109.470    3.000
 XMB      H342   C34    H341    107.900    3.000
 XMB      H342   C34    N31     109.470    3.000
 XMB      H341   C34    N31     109.470    3.000
 XMB      C37    C41    H411    109.470    3.000
 XMB      C37    C41    H412    109.470    3.000
 XMB      C37    C41    C36     111.000    3.000
 XMB      H411   C41    H412    107.900    3.000
 XMB      H411   C41    C36     109.470    3.000
 XMB      H412   C41    C36     109.470    3.000
 XMB      C41    C36    H361    109.470    3.000
 XMB      C41    C36    H362    109.470    3.000
 XMB      C41    C36    N31     109.470    3.000
 XMB      H361   C36    H362    107.900    3.000
 XMB      H361   C36    N31     109.470    3.000
 XMB      H362   C36    N31     109.470    3.000
 XMB      C36    N31    C32     109.500    3.000
 XMB      C36    N31    C34     109.470    3.000
 XMB      C32    N31    C34     109.500    3.000
 XMB      N31    C32    C33     120.000    3.000
 XMB      N31    C32    C35     120.000    3.000
 XMB      C33    C32    C35     120.000    3.000
 XMB      C32    C33    H33     120.000    3.000
 XMB      C32    C33    C30     120.000    3.000
 XMB      H33    C33    C30     120.000    3.000
 XMB      C32    C35    H35     120.000    3.000
 XMB      C32    C35    C40     120.000    3.000
 XMB      H35    C35    C40     120.000    3.000
 XMB      C35    C40    H40     120.000    3.000
 XMB      C35    C40    N39     120.000    3.000
 XMB      H40    C40    N39     120.000    3.000
 XMB      C40    N39    C30     120.000    3.000
 XMB      N39    C30    H30     120.000    3.000
 XMB      N39    C30    C33     120.000    3.000
 XMB      H30    C30    C33     120.000    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
 XMB      var_1    O28    S22    C12    C15      157.389   20.000   1
 XMB      CONST_1  S22    C12    C15    C14      180.000    0.000   0
 XMB      CONST_2  C12    C15    C14    C13        0.000    0.000   0
 XMB      CONST_3  C15    C14    C13    C18      180.000    0.000   0
 XMB      CONST_4  C14    C13    C16    C17      180.000    0.000   0
 XMB      CONST_5  C14    C13    C18    C20      180.000    0.000   0
 XMB      CONST_6  C13    C18    C20    C19        0.000    0.000   0
 XMB      CONST_7  C18    C20    C19    C17        0.000    0.000   0
 XMB      CONST_8  C20    C19    C17    C16        0.000    0.000   0
 XMB      CONST_9  C19    C17    C16    C11      180.000    0.000   0
 XMB      CONST_10 C17    C16    C11    C12      180.000    0.000   0
 XMB      CONST_11 C16    C11    C12    S22      180.000    0.000   0
 XMB      var_2    O28    S22    N24    C26      177.585   20.000   1
 XMB      var_3    S22    N24    C26    C25      165.017   20.000   3
 XMB      var_4    N24    C26    C25    N27      -57.189   20.000   3
 XMB      var_5    C26    C25    C1     O2        94.342   20.000   3
 XMB      CONST_12 C25    C1     N3     C9         0.000    0.000   0
 XMB      var_6    C1     N3     C4     C5       120.000   20.000   1
 XMB      var_7    C1     N3     C9     C10     -120.000   20.000   1
 XMB      var_8    N3     C9     C10    S6       -60.000   20.000   3
 XMB      var_9    C9     C10    S6     C5        60.000   20.000   1
 XMB      var_10   C10    S6     C5     C4       -60.000   20.000   1
 XMB      var_11   S6     C5     C4     N3        60.000   20.000   3
 XMB      var_12   C26    C25    N27    C29      155.016   20.000   3
 XMB      var_13   C25    N27    C29    C37     -179.974   20.000   3
 XMB      var_14   N27    C29    C37    C41      -65.552   20.000   3
 XMB      var_15   C29    C37    C38    C34      180.000   20.000   3
 XMB      var_16   C37    C38    C34    N31      -60.000   20.000   3
 XMB      var_17   C29    C37    C41    C36      180.000   20.000   3
 XMB      var_18   C37    C41    C36    N31       60.000   20.000   3
 XMB      var_19   C41    C36    N31    C32      180.000   20.000   1
 XMB      var_20   C36    N31    C34    C38       60.000   20.000   1
 XMB      var_21   C36    N31    C32    C35      114.220   20.000   1
 XMB      CONST_13 N31    C32    C33    C30      180.000    0.000   0
 XMB      CONST_14 N31    C32    C35    C40      180.000    0.000   0
 XMB      CONST_15 C32    C35    C40    N39        0.000    0.000   0
 XMB      CONST_16 C35    C40    N39    C30        0.000    0.000   0
 XMB      CONST_17 C40    N39    C30    C33        0.000    0.000   0
 XMB      CONST_18 N39    C30    C33    C32        0.000    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
 XMB      chir_01  S6     C5     O7     O8        positiv
 XMB      chir_02  S22    C12    O23    N24       positiv
 XMB      chir_03  C25    C1     C26    N27       positiv
 XMB      chir_04  N31    C32    C34    C36       negativ
 XMB      chir_05  C37    C29    C38    C41       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
 XMB      plan-1    C1        0.020
 XMB      plan-1    O2        0.020
 XMB      plan-1    N3        0.020
 XMB      plan-1    C25       0.020
 XMB      plan-2    N3        0.020
 XMB      plan-2    C1        0.020
 XMB      plan-2    C4        0.020
 XMB      plan-2    C9        0.020
 XMB      plan-3    C11       0.020
 XMB      plan-3    C12       0.020
 XMB      plan-3    C16       0.020
 XMB      plan-3    H11       0.020
 XMB      plan-3    C14       0.020
 XMB      plan-3    C15       0.020
 XMB      plan-3    S22       0.020
 XMB      plan-3    C13       0.020
 XMB      plan-3    H14       0.020
 XMB      plan-3    H15       0.020
 XMB      plan-3    C17       0.020
 XMB      plan-3    C19       0.020
 XMB      plan-3    H17       0.020
 XMB      plan-3    C20       0.020
 XMB      plan-3    H19       0.020
 XMB      plan-3    C18       0.020
 XMB      plan-3    CL21      0.020
 XMB      plan-3    H18       0.020
 XMB      plan-4    N24       0.020
 XMB      plan-4    S22       0.020
 XMB      plan-4    C26       0.020
 XMB      plan-4    H24       0.020
 XMB      plan-5    N27       0.020
 XMB      plan-5    C25       0.020
 XMB      plan-5    C29       0.020
 XMB      plan-5    H27       0.020
 XMB      plan-6    C30       0.020
 XMB      plan-6    C33       0.020
 XMB      plan-6    N39       0.020
 XMB      plan-6    H30       0.020
 XMB      plan-6    C32       0.020
 XMB      plan-6    C35       0.020
 XMB      plan-6    C40       0.020
 XMB      plan-6    N31       0.020
 XMB      plan-6    H33       0.020
 XMB      plan-6    H35       0.020
 XMB      plan-6    H40       0.020
# ------------------------------------------------------