File: MCJ.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 (562 lines) | stat: -rw-r--r-- 26,424 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
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
MCJ      MCJ 'N-[(2,3-dihydroxyphenyl)carbonyl]-O-' non-polymer        77  49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCJ
#
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
 MCJ           O41    O    O         0.000      0.000    0.000    0.000
 MCJ           C40    C    C         0.000     -0.437   -0.664    0.920
 MCJ           C42    C    CR6       0.000      0.488   -1.271    1.895
 MCJ           C47    C    CR16      0.000     -0.012   -2.031    2.957
 MCJ           H47    H    H         0.000     -1.080   -2.172    3.067
 MCJ           C46    C    CR16      0.000      0.855   -2.601    3.863
 MCJ           H46    H    H         0.000      0.466   -3.196    4.680
 MCJ           C45    C    CR16      0.000      2.222   -2.418    3.736
 MCJ           H45    H    H         0.000      2.896   -2.867    4.455
 MCJ           C44    C    CR6       0.000      2.731   -1.663    2.692
 MCJ           O49    O    OH1       0.000      4.076   -1.488    2.572
 MCJ           HO49   H    H         0.000      4.342   -0.697    3.059
 MCJ           C43    C    CR6       0.000      1.869   -1.086    1.766
 MCJ           O48    O    OH1       0.000      2.365   -0.346    0.741
 MCJ           HO48   H    H         0.000      2.429    0.579    1.014
 MCJ           N37    N    NH1       0.000     -1.767   -0.844    1.048
 MCJ           HN37   H    H         0.000     -2.130   -1.396    1.813
 MCJ           C36    C    CH1       0.000     -2.684   -0.241    0.079
 MCJ           H36    H    H         0.000     -2.288    0.732   -0.244
 MCJ           C38    C    CH2       0.000     -2.824   -1.163   -1.134
 MCJ           H38    H    H         0.000     -1.835   -1.374   -1.546
 MCJ           H38A   H    H         0.000     -3.437   -0.673   -1.894
 MCJ           O39    O    OH1       0.000     -3.447   -2.385   -0.734
 MCJ           HO39   H    H         0.000     -3.535   -2.968   -1.500
 MCJ           C34    C    C         0.000     -4.035   -0.046    0.720
 MCJ           O35    O    O        -0.500     -4.218   -0.390    1.909
 MCJ           O33    O    O2       -0.500     -4.972    0.458    0.063
 MCJ           C32    C    CH2       0.000     -6.313    0.653    0.697
 MCJ           H32    H    H         0.000     -6.181    1.299    1.567
 MCJ           H32A   H    H         0.000     -6.674   -0.325    1.023
 MCJ           C22    C    CH1       0.000     -7.328    1.281   -0.259
 MCJ           H22    H    H         0.000     -7.393    0.677   -1.174
 MCJ           N1     N    NH1       0.000     -6.902    2.641   -0.600
 MCJ           HN1    H    H         0.000     -6.720    2.886   -1.563
 MCJ           C19    C    C         0.000     -6.752    3.565    0.369
 MCJ           O7     O    O         0.000     -6.972    3.270    1.529
 MCJ           C16    C    CR6       0.000     -6.322    4.933    0.025
 MCJ           C13    C    CR16      0.000     -6.068    5.275   -1.306
 MCJ           H13    H    H         0.000     -6.187    4.535   -2.088
 MCJ           C10    C    CR16      0.000     -5.665    6.554   -1.624
 MCJ           H10    H    H         0.000     -5.469    6.817   -2.656
 MCJ           C7     C    CR16      0.000     -5.511    7.506   -0.629
 MCJ           H7     H    H         0.000     -5.194    8.509   -0.888
 MCJ           C4     C    CR6       0.000     -5.758    7.183    0.693
 MCJ           O4     O    OH1       0.000     -5.604    8.122    1.664
 MCJ           H29    H    H         0.000     -4.696    8.096    1.995
 MCJ           C1     C    CR6       0.000     -6.165    5.894    1.030
 MCJ           O1     O    OH1       0.000     -6.404    5.572    2.327
 MCJ           H28    H    H         0.000     -5.588    5.250    2.733
 MCJ           C25    C    C         0.000     -8.680    1.332    0.407
 MCJ           O10    O    O        -0.500     -9.084    2.399    0.921
 MCJ           O15    O    O2       -0.500     -9.397    0.308    0.446
 MCJ           C30    C    CH2       0.000    -10.738    0.356    1.106
 MCJ           H30    H    H         0.000    -11.336    1.115    0.596
 MCJ           H30A   H    H         0.000    -10.589    0.651    2.146
 MCJ           C24    C    CH1       0.000    -11.467   -0.988    1.054
 MCJ           H24    H    H         0.000    -12.401   -0.921    1.628
 MCJ           C27    C    C         0.000    -10.588   -2.059    1.648
 MCJ           O14    O    OC       -0.500    -10.207   -1.968    2.837
 MCJ           O12    O    OC       -0.500    -10.240   -3.039    0.954
 MCJ           N3     N    NH1       0.000    -11.772   -1.325   -0.339
 MCJ           HN3    H    H         0.000    -11.211   -0.941   -1.086
 MCJ           C21    C    C         0.000    -12.802   -2.147   -0.623
 MCJ           O9     O    O         0.000    -13.477   -2.609    0.276
 MCJ           C18    C    CR6       0.000    -13.110   -2.486   -2.025
 MCJ           C3     C    CR6       0.000    -14.178   -3.339   -2.325
 MCJ           O3     O    OH1       0.000    -14.940   -3.855   -1.327
 MCJ           HO3    H    H         0.000    -14.564   -4.697   -1.039
 MCJ           C15    C    CR16      0.000    -12.330   -1.965   -3.062
 MCJ           H15    H    H         0.000    -11.497   -1.310   -2.836
 MCJ           C12    C    CR16      0.000    -12.619   -2.283   -4.371
 MCJ           H12    H    H         0.000    -12.015   -1.875   -5.171
 MCJ           C9     C    CR16      0.000    -13.681   -3.123   -4.667
 MCJ           H9     H    H         0.000    -13.902   -3.367   -5.698
 MCJ           C6     C    CR6       0.000    -14.459   -3.652   -3.652
 MCJ           O6     O    OH1       0.000    -15.500   -4.474   -3.951
 MCJ           HO6    H    H         0.000    -16.301   -3.948   -4.074
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
 MCJ      O41    n/a    C40    START
 MCJ      C40    O41    N37    .
 MCJ      C42    C40    C47    .
 MCJ      C47    C42    C46    .
 MCJ      H47    C47    .      .
 MCJ      C46    C47    C45    .
 MCJ      H46    C46    .      .
 MCJ      C45    C46    C44    .
 MCJ      H45    C45    .      .
 MCJ      C44    C45    C43    .
 MCJ      O49    C44    HO49   .
 MCJ      HO49   O49    .      .
 MCJ      C43    C44    O48    .
 MCJ      O48    C43    HO48   .
 MCJ      HO48   O48    .      .
 MCJ      N37    C40    C36    .
 MCJ      HN37   N37    .      .
 MCJ      C36    N37    C34    .
 MCJ      H36    C36    .      .
 MCJ      C38    C36    O39    .
 MCJ      H38    C38    .      .
 MCJ      H38A   C38    .      .
 MCJ      O39    C38    HO39   .
 MCJ      HO39   O39    .      .
 MCJ      C34    C36    O33    .
 MCJ      O35    C34    .      .
 MCJ      O33    C34    C32    .
 MCJ      C32    O33    C22    .
 MCJ      H32    C32    .      .
 MCJ      H32A   C32    .      .
 MCJ      C22    C32    C25    .
 MCJ      H22    C22    .      .
 MCJ      N1     C22    C19    .
 MCJ      HN1    N1     .      .
 MCJ      C19    N1     C16    .
 MCJ      O7     C19    .      .
 MCJ      C16    C19    C1     .
 MCJ      C13    C16    C10    .
 MCJ      H13    C13    .      .
 MCJ      C10    C13    C7     .
 MCJ      H10    C10    .      .
 MCJ      C7     C10    C4     .
 MCJ      H7     C7     .      .
 MCJ      C4     C7     O4     .
 MCJ      O4     C4     H29    .
 MCJ      H29    O4     .      .
 MCJ      C1     C16    O1     .
 MCJ      O1     C1     H28    .
 MCJ      H28    O1     .      .
 MCJ      C25    C22    O15    .
 MCJ      O10    C25    .      .
 MCJ      O15    C25    C30    .
 MCJ      C30    O15    C24    .
 MCJ      H30    C30    .      .
 MCJ      H30A   C30    .      .
 MCJ      C24    C30    N3     .
 MCJ      H24    C24    .      .
 MCJ      C27    C24    O12    .
 MCJ      O14    C27    .      .
 MCJ      O12    C27    .      .
 MCJ      N3     C24    C21    .
 MCJ      HN3    N3     .      .
 MCJ      C21    N3     C18    .
 MCJ      O9     C21    .      .
 MCJ      C18    C21    C15    .
 MCJ      C3     C18    O3     .
 MCJ      O3     C3     HO3    .
 MCJ      HO3    O3     .      .
 MCJ      C15    C18    C12    .
 MCJ      H15    C15    .      .
 MCJ      C12    C15    C9     .
 MCJ      H12    C12    .      .
 MCJ      C9     C12    C6     .
 MCJ      H9     C9     .      .
 MCJ      C6     C9     O6     .
 MCJ      O6     C6     HO6    .
 MCJ      HO6    O6     .      END
 MCJ      C1     C4     .    ADD
 MCJ      C3     C6     .    ADD
 MCJ      C42    C43    .    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
 MCJ      C1     C16       double      1.487    0.020
 MCJ      C1     C4        single      1.487    0.020
 MCJ      C19    N1        single      1.330    0.020
 MCJ      HN1    N1        single      1.010    0.020
 MCJ      O1     C1        single      1.362    0.020
 MCJ      C3     C6        single      1.487    0.020
 MCJ      C21    N3        single      1.330    0.020
 MCJ      HN3    N3        single      1.010    0.020
 MCJ      O3     C3        single      1.362    0.020
 MCJ      HO3    O3        single      0.967    0.020
 MCJ      C4     C7        double      1.390    0.020
 MCJ      O4     C4        single      1.362    0.020
 MCJ      O6     C6        single      1.362    0.020
 MCJ      C6     C9        double      1.390    0.020
 MCJ      HO6    O6        single      0.967    0.020
 MCJ      C7     C10       single      1.390    0.020
 MCJ      H7     C7        single      1.083    0.020
 MCJ      H9     C9        single      1.083    0.020
 MCJ      O9     C21       double      1.220    0.020
 MCJ      H10    C10       single      1.083    0.020
 MCJ      O10    C25       deloc       1.220    0.020
 MCJ      C9     C12       single      1.390    0.020
 MCJ      H12    C12       single      1.083    0.020
 MCJ      O12    C27       deloc       1.250    0.020
 MCJ      C10    C13       double      1.390    0.020
 MCJ      H13    C13       single      1.083    0.020
 MCJ      C12    C15       double      1.390    0.020
 MCJ      H15    C15       single      1.083    0.020
 MCJ      O15    C25       deloc       1.454    0.020
 MCJ      C13    C16       single      1.390    0.020
 MCJ      C3     C18       double      1.487    0.020
 MCJ      C15    C18       single      1.390    0.020
 MCJ      O7     C19       double      1.220    0.020
 MCJ      C16    C19       single      1.500    0.020
 MCJ      C18    C21       single      1.500    0.020
 MCJ      N1     C22       single      1.450    0.020
 MCJ      H22    C22       single      1.099    0.020
 MCJ      N3     C24       single      1.450    0.020
 MCJ      H24    C24       single      1.099    0.020
 MCJ      C25    C22       single      1.500    0.020
 MCJ      O14    C27       deloc       1.250    0.020
 MCJ      C27    C24       single      1.500    0.020
 MCJ      C30    O15       single      1.426    0.020
 MCJ      C24    C30       single      1.524    0.020
 MCJ      H30    C30       single      1.092    0.020
 MCJ      H30A   C30       single      1.092    0.020
 MCJ      C22    C32       single      1.524    0.020
 MCJ      H32    C32       single      1.092    0.020
 MCJ      H32A   C32       single      1.092    0.020
 MCJ      C32    O33       single      1.426    0.020
 MCJ      O33    C34       deloc       1.454    0.020
 MCJ      O35    C34       deloc       1.220    0.020
 MCJ      C34    C36       single      1.500    0.020
 MCJ      C36    N37       single      1.450    0.020
 MCJ      H36    C36       single      1.099    0.020
 MCJ      HN37   N37       single      1.010    0.020
 MCJ      C38    C36       single      1.524    0.020
 MCJ      H38    C38       single      1.092    0.020
 MCJ      H38A   C38       single      1.092    0.020
 MCJ      O39    C38       single      1.432    0.020
 MCJ      HO39   O39       single      0.967    0.020
 MCJ      N37    C40       single      1.330    0.020
 MCJ      C42    C40       single      1.500    0.020
 MCJ      C40    O41       double      1.220    0.020
 MCJ      C42    C43       single      1.487    0.020
 MCJ      C43    C44       double      1.487    0.020
 MCJ      O48    C43       single      1.362    0.020
 MCJ      O49    C44       single      1.362    0.020
 MCJ      C44    C45       single      1.390    0.020
 MCJ      H45    C45       single      1.083    0.020
 MCJ      C45    C46       double      1.390    0.020
 MCJ      H46    C46       single      1.083    0.020
 MCJ      C47    C42       double      1.390    0.020
 MCJ      C46    C47       single      1.390    0.020
 MCJ      H47    C47       single      1.083    0.020
 MCJ      HO48   O48       single      0.967    0.020
 MCJ      HO49   O49       single      0.967    0.020
 MCJ      H28    O1        single      0.967    0.020
 MCJ      H29    O4        single      0.967    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
 MCJ      O41    C40    C42     120.500    3.000
 MCJ      O41    C40    N37     123.000    3.000
 MCJ      C42    C40    N37     120.000    3.000
 MCJ      C40    C42    C47     120.000    3.000
 MCJ      C40    C42    C43     120.000    3.000
 MCJ      C47    C42    C43     120.000    3.000
 MCJ      C42    C47    H47     120.000    3.000
 MCJ      C42    C47    C46     120.000    3.000
 MCJ      H47    C47    C46     120.000    3.000
 MCJ      C47    C46    H46     120.000    3.000
 MCJ      C47    C46    C45     120.000    3.000
 MCJ      H46    C46    C45     120.000    3.000
 MCJ      C46    C45    H45     120.000    3.000
 MCJ      C46    C45    C44     120.000    3.000
 MCJ      H45    C45    C44     120.000    3.000
 MCJ      C45    C44    O49     120.000    3.000
 MCJ      C45    C44    C43     120.000    3.000
 MCJ      O49    C44    C43     120.000    3.000
 MCJ      C44    O49    HO49    109.470    3.000
 MCJ      C44    C43    O48     120.000    3.000
 MCJ      C44    C43    C42     120.000    3.000
 MCJ      O48    C43    C42     120.000    3.000
 MCJ      C43    O48    HO48    109.470    3.000
 MCJ      C40    N37    HN37    120.000    3.000
 MCJ      C40    N37    C36     121.500    3.000
 MCJ      HN37   N37    C36     118.500    3.000
 MCJ      N37    C36    H36     108.550    3.000
 MCJ      N37    C36    C38     110.000    3.000
 MCJ      N37    C36    C34     111.600    3.000
 MCJ      H36    C36    C38     108.340    3.000
 MCJ      H36    C36    C34     108.810    3.000
 MCJ      C38    C36    C34     109.470    3.000
 MCJ      C36    C38    H38     109.470    3.000
 MCJ      C36    C38    H38A    109.470    3.000
 MCJ      C36    C38    O39     109.470    3.000
 MCJ      H38    C38    H38A    107.900    3.000
 MCJ      H38    C38    O39     109.470    3.000
 MCJ      H38A   C38    O39     109.470    3.000
 MCJ      C38    O39    HO39    109.470    3.000
 MCJ      C36    C34    O35     120.500    3.000
 MCJ      C36    C34    O33     120.000    3.000
 MCJ      O35    C34    O33     119.000    3.000
 MCJ      C34    O33    C32     120.000    3.000
 MCJ      O33    C32    H32     109.470    3.000
 MCJ      O33    C32    H32A    109.470    3.000
 MCJ      O33    C32    C22     109.470    3.000
 MCJ      H32    C32    H32A    107.900    3.000
 MCJ      H32    C32    C22     109.470    3.000
 MCJ      H32A   C32    C22     109.470    3.000
 MCJ      C32    C22    H22     108.340    3.000
 MCJ      C32    C22    N1      110.000    3.000
 MCJ      C32    C22    C25     109.470    3.000
 MCJ      H22    C22    N1      108.550    3.000
 MCJ      H22    C22    C25     108.810    3.000
 MCJ      N1     C22    C25     111.600    3.000
 MCJ      C22    N1     HN1     118.500    3.000
 MCJ      C22    N1     C19     121.500    3.000
 MCJ      HN1    N1     C19     120.000    3.000
 MCJ      N1     C19    O7      123.000    3.000
 MCJ      N1     C19    C16     120.000    3.000
 MCJ      O7     C19    C16     120.500    3.000
 MCJ      C19    C16    C13     120.000    3.000
 MCJ      C19    C16    C1      120.000    3.000
 MCJ      C13    C16    C1      120.000    3.000
 MCJ      C16    C13    H13     120.000    3.000
 MCJ      C16    C13    C10     120.000    3.000
 MCJ      H13    C13    C10     120.000    3.000
 MCJ      C13    C10    H10     120.000    3.000
 MCJ      C13    C10    C7      120.000    3.000
 MCJ      H10    C10    C7      120.000    3.000
 MCJ      C10    C7     H7      120.000    3.000
 MCJ      C10    C7     C4      120.000    3.000
 MCJ      H7     C7     C4      120.000    3.000
 MCJ      C7     C4     O4      120.000    3.000
 MCJ      C7     C4     C1      120.000    3.000
 MCJ      O4     C4     C1      120.000    3.000
 MCJ      C4     O4     H29     109.470    3.000
 MCJ      C16    C1     O1      120.000    3.000
 MCJ      C16    C1     C4      120.000    3.000
 MCJ      O1     C1     C4      120.000    3.000
 MCJ      C1     O1     H28     109.470    3.000
 MCJ      C22    C25    O10     120.500    3.000
 MCJ      C22    C25    O15     120.000    3.000
 MCJ      O10    C25    O15     119.000    3.000
 MCJ      C25    O15    C30     120.000    3.000
 MCJ      O15    C30    H30     109.470    3.000
 MCJ      O15    C30    H30A    109.470    3.000
 MCJ      O15    C30    C24     109.470    3.000
 MCJ      H30    C30    H30A    107.900    3.000
 MCJ      H30    C30    C24     109.470    3.000
 MCJ      H30A   C30    C24     109.470    3.000
 MCJ      C30    C24    H24     108.340    3.000
 MCJ      C30    C24    C27     109.470    3.000
 MCJ      C30    C24    N3      110.000    3.000
 MCJ      H24    C24    C27     108.810    3.000
 MCJ      H24    C24    N3      108.550    3.000
 MCJ      C27    C24    N3      111.600    3.000
 MCJ      C24    C27    O14     118.500    3.000
 MCJ      C24    C27    O12     118.500    3.000
 MCJ      O14    C27    O12     123.000    3.000
 MCJ      C24    N3     HN3     118.500    3.000
 MCJ      C24    N3     C21     121.500    3.000
 MCJ      HN3    N3     C21     120.000    3.000
 MCJ      N3     C21    O9      123.000    3.000
 MCJ      N3     C21    C18     120.000    3.000
 MCJ      O9     C21    C18     120.500    3.000
 MCJ      C21    C18    C3      120.000    3.000
 MCJ      C21    C18    C15     120.000    3.000
 MCJ      C3     C18    C15     120.000    3.000
 MCJ      C18    C3     O3      120.000    3.000
 MCJ      C18    C3     C6      120.000    3.000
 MCJ      O3     C3     C6      120.000    3.000
 MCJ      C3     O3     HO3     109.470    3.000
 MCJ      C18    C15    H15     120.000    3.000
 MCJ      C18    C15    C12     120.000    3.000
 MCJ      H15    C15    C12     120.000    3.000
 MCJ      C15    C12    H12     120.000    3.000
 MCJ      C15    C12    C9      120.000    3.000
 MCJ      H12    C12    C9      120.000    3.000
 MCJ      C12    C9     H9      120.000    3.000
 MCJ      C12    C9     C6      120.000    3.000
 MCJ      H9     C9     C6      120.000    3.000
 MCJ      C9     C6     O6      120.000    3.000
 MCJ      C9     C6     C3      120.000    3.000
 MCJ      O6     C6     C3      120.000    3.000
 MCJ      C6     O6     HO6     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
 MCJ      var_1    O41    C40    C42    C47      179.769   20.000   1
 MCJ      CONST_1  C40    C42    C43    C44      180.000    0.000   0
 MCJ      CONST_2  C40    C42    C47    C46      180.000    0.000   0
 MCJ      CONST_3  C42    C47    C46    C45        0.000    0.000   0
 MCJ      CONST_4  C47    C46    C45    C44        0.000    0.000   0
 MCJ      CONST_5  C46    C45    C44    C43        0.000    0.000   0
 MCJ      var_2    C45    C44    O49    HO49     -90.085   20.000   1
 MCJ      CONST_6  C45    C44    C43    O48      180.000    0.000   0
 MCJ      var_3    C44    C43    O48    HO48     -90.009   20.000   1
 MCJ      CONST_7  O41    C40    N37    C36        0.000    0.000   0
 MCJ      var_4    C40    N37    C36    C34     -155.033   20.000   3
 MCJ      var_5    N37    C36    C38    O39       64.964   20.000   3
 MCJ      var_6    C36    C38    O39    HO39    -180.000   20.000   1
 MCJ      var_7    N37    C36    C34    O33     -179.990   20.000   3
 MCJ      var_8    C36    C34    O33    C32     -179.982   20.000   1
 MCJ      var_9    C34    O33    C32    C22      179.985   20.000   1
 MCJ      var_10   O33    C32    C22    C25      174.991   20.000   3
 MCJ      var_11   C32    C22    N1     C19      -59.905   20.000   3
 MCJ      CONST_8  C22    N1     C19    C16      180.000    0.000   0
 MCJ      var_12   N1     C19    C16    C1       179.991   20.000   1
 MCJ      CONST_9  C19    C16    C13    C10      180.000    0.000   0
 MCJ      CONST_10 C16    C13    C10    C7         0.000    0.000   0
 MCJ      CONST_11 C13    C10    C7     C4         0.000    0.000   0
 MCJ      CONST_12 C10    C7     C4     O4       180.000    0.000   0
 MCJ      var_13   C7     C4     O4     H29      -89.921   20.000   1
 MCJ      CONST_13 C19    C16    C1     O1         0.000    0.000   0
 MCJ      CONST_14 C16    C1     C4     C7         0.000    0.000   0
 MCJ      var_14   C16    C1     O1     H28       90.045   20.000   1
 MCJ      var_15   C32    C22    C25    O15      -79.982   20.000   3
 MCJ      var_16   C22    C25    O15    C30      179.983   20.000   1
 MCJ      var_17   C25    O15    C30    C24      179.993   20.000   1
 MCJ      var_18   O15    C30    C24    N3       -65.007   20.000   3
 MCJ      var_19   C30    C24    C27    O12     -119.983   20.000   3
 MCJ      var_20   C30    C24    N3     C21     -155.007   20.000   3
 MCJ      CONST_15 C24    N3     C21    C18      180.000    0.000   0
 MCJ      var_21   N3     C21    C18    C15        0.462   20.000   1
 MCJ      CONST_16 C21    C18    C3     O3         0.000    0.000   0
 MCJ      CONST_17 C18    C3     C6     C9         0.000    0.000   0
 MCJ      var_22   C18    C3     O3     HO3      -90.191   20.000   1
 MCJ      CONST_18 C21    C18    C15    C12      180.000    0.000   0
 MCJ      CONST_19 C18    C15    C12    C9         0.000    0.000   0
 MCJ      CONST_20 C15    C12    C9     C6         0.000    0.000   0
 MCJ      CONST_21 C12    C9     C6     O6       180.000    0.000   0
 MCJ      var_23   C9     C6     O6     HO6      -89.876   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
 MCJ      chir_01  C22    N1     C25    C32       positiv
 MCJ      chir_02  C24    N3     C27    C30       negativ
 MCJ      chir_03  C36    C34    N37    C38       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
 MCJ      plan-1    C1        0.020
 MCJ      plan-1    O1        0.020
 MCJ      plan-1    C4        0.020
 MCJ      plan-1    C16       0.020
 MCJ      plan-1    C7        0.020
 MCJ      plan-1    C10       0.020
 MCJ      plan-1    C13       0.020
 MCJ      plan-1    O4        0.020
 MCJ      plan-1    H7        0.020
 MCJ      plan-1    H10       0.020
 MCJ      plan-1    H13       0.020
 MCJ      plan-1    C19       0.020
 MCJ      plan-2    N1        0.020
 MCJ      plan-2    C19       0.020
 MCJ      plan-2    C22       0.020
 MCJ      plan-2    HN1       0.020
 MCJ      plan-3    C3        0.020
 MCJ      plan-3    O3        0.020
 MCJ      plan-3    C6        0.020
 MCJ      plan-3    C18       0.020
 MCJ      plan-3    C9        0.020
 MCJ      plan-3    C12       0.020
 MCJ      plan-3    C15       0.020
 MCJ      plan-3    O6        0.020
 MCJ      plan-3    H9        0.020
 MCJ      plan-3    H12       0.020
 MCJ      plan-3    H15       0.020
 MCJ      plan-3    C21       0.020
 MCJ      plan-4    N3        0.020
 MCJ      plan-4    C21       0.020
 MCJ      plan-4    C24       0.020
 MCJ      plan-4    HN3       0.020
 MCJ      plan-5    C19       0.020
 MCJ      plan-5    N1        0.020
 MCJ      plan-5    O7        0.020
 MCJ      plan-5    C16       0.020
 MCJ      plan-5    HN1       0.020
 MCJ      plan-6    C21       0.020
 MCJ      plan-6    N3        0.020
 MCJ      plan-6    O9        0.020
 MCJ      plan-6    C18       0.020
 MCJ      plan-6    HN3       0.020
 MCJ      plan-7    C25       0.020
 MCJ      plan-7    O10       0.020
 MCJ      plan-7    O15       0.020
 MCJ      plan-7    C22       0.020
 MCJ      plan-8    C27       0.020
 MCJ      plan-8    O12       0.020
 MCJ      plan-8    O14       0.020
 MCJ      plan-8    C24       0.020
 MCJ      plan-9    C34       0.020
 MCJ      plan-9    O33       0.020
 MCJ      plan-9    O35       0.020
 MCJ      plan-9    C36       0.020
 MCJ      plan-10   N37       0.020
 MCJ      plan-10   C36       0.020
 MCJ      plan-10   C40       0.020
 MCJ      plan-10   HN37      0.020
 MCJ      plan-11   C40       0.020
 MCJ      plan-11   N37       0.020
 MCJ      plan-11   O41       0.020
 MCJ      plan-11   C42       0.020
 MCJ      plan-11   HN37      0.020
 MCJ      plan-12   C42       0.020
 MCJ      plan-12   C40       0.020
 MCJ      plan-12   C43       0.020
 MCJ      plan-12   C47       0.020
 MCJ      plan-12   C44       0.020
 MCJ      plan-12   C45       0.020
 MCJ      plan-12   C46       0.020
 MCJ      plan-12   O48       0.020
 MCJ      plan-12   O49       0.020
 MCJ      plan-12   H45       0.020
 MCJ      plan-12   H46       0.020
 MCJ      plan-12   H47       0.020
# ------------------------------------------------------