File: MBB.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 (500 lines) | stat: -rw-r--r-- 23,505 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
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
MBB      MBB '"2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)' non-polymer        66  35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBB
#
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
 MBB           C25    C    CH3       0.000      0.000    0.000    0.000
 MBB           H251   H    H         0.000     -0.202    0.209    1.018
 MBB           H252   H    H         0.000     -0.856   -0.434   -0.448
 MBB           H253   H    H         0.000      0.814   -0.675   -0.067
 MBB           C5     C    CR6       0.000      0.348    1.280   -0.716
 MBB           C4     C    CR16      0.000      1.658    1.699   -0.781
 MBB           H4     H    H         0.000      2.439    1.109   -0.317
 MBB           C      C    CR6       0.000      1.980    2.880   -1.441
 MBB           N      N    N         0.000      3.306    3.304   -1.501
 MBB           CN2    C    CH3       0.000      3.663    4.480   -2.298
 MBB           HN23   H    H         0.000      4.175    5.180   -1.688
 MBB           HN22   H    H         0.000      4.291    4.188   -3.100
 MBB           HN21   H    H         0.000      2.784    4.928   -2.684
 MBB           CN1    C    CH3       0.000      4.342    2.576   -0.766
 MBB           HN13   H    H         0.000      4.118    2.586    0.270
 MBB           HN12   H    H         0.000      4.382    1.573   -1.107
 MBB           HN11   H    H         0.000      5.283    3.038   -0.926
 MBB           C1     C    CR6       0.000     -0.656    2.034   -1.325
 MBB           C3     C    CR16      0.000     -0.330    3.220   -1.986
 MBB           H3     H    H         0.000     -1.107    3.811   -2.455
 MBB           C2     C    CR16      0.000      0.981    3.637   -2.043
 MBB           H2     H    H         0.000      1.234    4.556   -2.557
 MBB           C6     C    CR5       0.000     -2.061    1.585   -1.260
 MBB           N2     N    NR15      0.000     -2.962    1.668   -2.289
 MBB           HN2    H    H         0.000     -2.780    2.052   -3.238
 MBB           C8     C    CR56      0.000     -4.155    1.145   -1.832
 MBB           C9     C    CR16      0.000     -5.407    0.964   -2.407
 MBB           H9     H    H         0.000     -5.579    1.269   -3.432
 MBB           C10    C    CR16      0.000     -6.420    0.404   -1.683
 MBB           H10    H    H         0.000     -7.393    0.265   -2.139
 MBB           C11    C    CR6       0.000     -6.211    0.007   -0.358
 MBB           C12    C    CR16      0.000     -4.968    0.186    0.239
 MBB           H12    H    H         0.000     -4.808   -0.111    1.268
 MBB           C7     C    CR56      0.000     -3.927    0.752   -0.500
 MBB           N1     N    NRD5      0.000     -2.635    1.047   -0.212
 MBB           C13    C    CR5       0.000     -7.318   -0.597    0.414
 MBB           N4     N    NR15      0.000     -8.224   -1.493   -0.081
 MBB           HN4    H    H         0.000     -8.257   -1.864   -1.052
 MBB           C15    C    CR56      0.000     -9.088   -1.814    0.951
 MBB           C16    C    CR16      0.000    -10.189   -2.652    1.056
 MBB           H16    H    H         0.000    -10.521   -3.222    0.197
 MBB           C17    C    CR16      0.000    -10.861   -2.759    2.256
 MBB           H17    H    H         0.000    -11.720   -3.413    2.335
 MBB           C18    C    CR6       0.000    -10.439   -2.031    3.366
 MBB           C19    C    CR16      0.000     -9.348   -1.188    3.276
 MBB           H19    H    H         0.000     -9.030   -0.617    4.139
 MBB           C14    C    CR56      0.000     -8.657   -1.075    2.066
 MBB           N3     N    NRD5      0.000     -7.576   -0.356    1.676
 MBB           N5     N    NT        0.000    -11.130   -2.150    4.577
 MBB           C23    C    CH2       0.000    -11.747   -0.845    4.840
 MBB           H231   H    H         0.000    -12.360   -0.556    3.984
 MBB           H232   H    H         0.000    -10.964   -0.099    4.993
 MBB           C22    C    CH2       0.000    -12.622   -0.932    6.090
 MBB           H221   H    H         0.000    -13.035    0.055    6.312
 MBB           H222   H    H         0.000    -12.015   -1.268    6.934
 MBB           N6     N    NT        0.000    -13.716   -1.883    5.862
 MBB           C24    C    CH3       0.000    -14.441   -2.007    7.133
 MBB           H243   H    H         0.000    -15.179   -2.762    7.047
 MBB           H242   H    H         0.000    -13.762   -2.265    7.904
 MBB           H241   H    H         0.000    -14.906   -1.084    7.366
 MBB           C21    C    CH2       0.000    -13.099   -3.188    5.599
 MBB           H211   H    H         0.000    -13.882   -3.934    5.445
 MBB           H212   H    H         0.000    -12.486   -3.478    6.455
 MBB           C20    C    CH2       0.000    -12.224   -3.101    4.348
 MBB           H202   H    H         0.000    -12.831   -2.764    3.505
 MBB           H201   H    H         0.000    -11.811   -4.087    4.126
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
 MBB      C25    n/a    C5     START
 MBB      H251   C25    .      .
 MBB      H252   C25    .      .
 MBB      H253   C25    .      .
 MBB      C5     C25    C1     .
 MBB      C4     C5     C      .
 MBB      H4     C4     .      .
 MBB      C      C4     N      .
 MBB      N      C      CN1    .
 MBB      CN2    N      HN21   .
 MBB      HN23   CN2    .      .
 MBB      HN22   CN2    .      .
 MBB      HN21   CN2    .      .
 MBB      CN1    N      HN11   .
 MBB      HN13   CN1    .      .
 MBB      HN12   CN1    .      .
 MBB      HN11   CN1    .      .
 MBB      C1     C5     C6     .
 MBB      C3     C1     C2     .
 MBB      H3     C3     .      .
 MBB      C2     C3     H2     .
 MBB      H2     C2     .      .
 MBB      C6     C1     N2     .
 MBB      N2     C6     C8     .
 MBB      HN2    N2     .      .
 MBB      C8     N2     C9     .
 MBB      C9     C8     C10    .
 MBB      H9     C9     .      .
 MBB      C10    C9     C11    .
 MBB      H10    C10    .      .
 MBB      C11    C10    C13    .
 MBB      C12    C11    C7     .
 MBB      H12    C12    .      .
 MBB      C7     C12    N1     .
 MBB      N1     C7     .      .
 MBB      C13    C11    N4     .
 MBB      N4     C13    C15    .
 MBB      HN4    N4     .      .
 MBB      C15    N4     C16    .
 MBB      C16    C15    C17    .
 MBB      H16    C16    .      .
 MBB      C17    C16    C18    .
 MBB      H17    C17    .      .
 MBB      C18    C17    N5     .
 MBB      C19    C18    C14    .
 MBB      H19    C19    .      .
 MBB      C14    C19    N3     .
 MBB      N3     C14    .      .
 MBB      N5     C18    C23    .
 MBB      C23    N5     C22    .
 MBB      H231   C23    .      .
 MBB      H232   C23    .      .
 MBB      C22    C23    N6     .
 MBB      H221   C22    .      .
 MBB      H222   C22    .      .
 MBB      N6     C22    C21    .
 MBB      C24    N6     H241   .
 MBB      H243   C24    .      .
 MBB      H242   C24    .      .
 MBB      H241   C24    .      .
 MBB      C21    N6     C20    .
 MBB      H211   C21    .      .
 MBB      H212   C21    .      .
 MBB      C20    C21    H201   .
 MBB      H202   C20    .      .
 MBB      H201   C20    .      END
 MBB      C      C2     .    ADD
 MBB      C6     N1     .    ADD
 MBB      C7     C8     .    ADD
 MBB      C13    N3     .    ADD
 MBB      C14    C15    .    ADD
 MBB      N5     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
 MBB      C      C2        double      1.390    0.020
 MBB      C      C4        single      1.390    0.020
 MBB      N      C         single      1.400    0.020
 MBB      C3     C1        double      1.390    0.020
 MBB      C1     C5        single      1.487    0.020
 MBB      C6     C1        single      1.490    0.020
 MBB      C2     C3        single      1.390    0.020
 MBB      H2     C2        single      1.083    0.020
 MBB      H3     C3        single      1.083    0.020
 MBB      C4     C5        double      1.390    0.020
 MBB      H4     C4        single      1.083    0.020
 MBB      C5     C25       single      1.506    0.020
 MBB      CN1    N         single      1.455    0.020
 MBB      CN2    N         single      1.455    0.020
 MBB      C6     N1        double      1.350    0.020
 MBB      N2     C6        single      1.340    0.020
 MBB      C7     C8        double      1.490    0.020
 MBB      C7     C12       single      1.390    0.020
 MBB      N1     C7        single      1.350    0.020
 MBB      C9     C8        single      1.390    0.020
 MBB      C8     N2        single      1.340    0.020
 MBB      C10    C9        double      1.390    0.020
 MBB      H9     C9        single      1.083    0.020
 MBB      C11    C10       single      1.390    0.020
 MBB      H10    C10       single      1.083    0.020
 MBB      C12    C11       double      1.390    0.020
 MBB      C13    C11       single      1.490    0.020
 MBB      H12    C12       single      1.083    0.020
 MBB      HN2    N2        single      1.040    0.020
 MBB      C13    N3        double      1.350    0.020
 MBB      N4     C13       single      1.340    0.020
 MBB      C14    C15       double      1.490    0.020
 MBB      N3     C14       single      1.350    0.020
 MBB      C14    C19       single      1.390    0.020
 MBB      C16    C15       single      1.390    0.020
 MBB      C15    N4        single      1.340    0.020
 MBB      C17    C16       double      1.390    0.020
 MBB      H16    C16       single      1.083    0.020
 MBB      C18    C17       single      1.390    0.020
 MBB      H17    C17       single      1.083    0.020
 MBB      C19    C18       double      1.390    0.020
 MBB      N5     C18       single      1.405    0.020
 MBB      HN4    N4        single      1.040    0.020
 MBB      H19    C19       single      1.083    0.020
 MBB      N5     C20       single      1.469    0.020
 MBB      C23    N5        single      1.469    0.020
 MBB      C21    N6        single      1.469    0.020
 MBB      N6     C22       single      1.469    0.020
 MBB      C24    N6        single      1.469    0.020
 MBB      C20    C21       single      1.524    0.020
 MBB      H201   C20       single      1.092    0.020
 MBB      H202   C20       single      1.092    0.020
 MBB      H211   C21       single      1.092    0.020
 MBB      H212   C21       single      1.092    0.020
 MBB      C22    C23       single      1.524    0.020
 MBB      H221   C22       single      1.092    0.020
 MBB      H222   C22       single      1.092    0.020
 MBB      H231   C23       single      1.092    0.020
 MBB      H232   C23       single      1.092    0.020
 MBB      H241   C24       single      1.059    0.020
 MBB      H242   C24       single      1.059    0.020
 MBB      H243   C24       single      1.059    0.020
 MBB      HN11   CN1       single      1.059    0.020
 MBB      HN12   CN1       single      1.059    0.020
 MBB      HN13   CN1       single      1.059    0.020
 MBB      HN21   CN2       single      1.059    0.020
 MBB      HN22   CN2       single      1.059    0.020
 MBB      HN23   CN2       single      1.059    0.020
 MBB      H251   C25       single      1.059    0.020
 MBB      H252   C25       single      1.059    0.020
 MBB      H253   C25       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
 MBB      H251   C25    H252    109.470    3.000
 MBB      H251   C25    H253    109.470    3.000
 MBB      H252   C25    H253    109.470    3.000
 MBB      H251   C25    C5      109.470    3.000
 MBB      H252   C25    C5      109.470    3.000
 MBB      H253   C25    C5      109.470    3.000
 MBB      C25    C5     C4      120.000    3.000
 MBB      C25    C5     C1      120.000    3.000
 MBB      C4     C5     C1      120.000    3.000
 MBB      C5     C4     H4      120.000    3.000
 MBB      C5     C4     C       120.000    3.000
 MBB      H4     C4     C       120.000    3.000
 MBB      C4     C      N       120.000    3.000
 MBB      C4     C      C2      120.000    3.000
 MBB      N      C      C2      120.000    3.000
 MBB      C      N      CN2     120.000    3.000
 MBB      C      N      CN1     120.000    3.000
 MBB      CN2    N      CN1     120.000    3.000
 MBB      N      CN2    HN23    109.470    3.000
 MBB      N      CN2    HN22    109.470    3.000
 MBB      N      CN2    HN21    109.470    3.000
 MBB      HN23   CN2    HN22    109.470    3.000
 MBB      HN23   CN2    HN21    109.470    3.000
 MBB      HN22   CN2    HN21    109.470    3.000
 MBB      N      CN1    HN13    109.470    3.000
 MBB      N      CN1    HN12    109.470    3.000
 MBB      N      CN1    HN11    109.470    3.000
 MBB      HN13   CN1    HN12    109.470    3.000
 MBB      HN13   CN1    HN11    109.470    3.000
 MBB      HN12   CN1    HN11    109.470    3.000
 MBB      C5     C1     C3      120.000    3.000
 MBB      C5     C1     C6      120.000    3.000
 MBB      C3     C1     C6      120.000    3.000
 MBB      C1     C3     H3      120.000    3.000
 MBB      C1     C3     C2      120.000    3.000
 MBB      H3     C3     C2      120.000    3.000
 MBB      C3     C2     H2      120.000    3.000
 MBB      C3     C2     C       120.000    3.000
 MBB      H2     C2     C       120.000    3.000
 MBB      C1     C6     N2      108.000    3.000
 MBB      C1     C6     N1      126.000    3.000
 MBB      N2     C6     N1      108.000    3.000
 MBB      C6     N2     HN2     126.000    3.000
 MBB      C6     N2     C8      108.000    3.000
 MBB      HN2    N2     C8      126.000    3.000
 MBB      N2     C8     C9      132.000    3.000
 MBB      N2     C8     C7      108.000    3.000
 MBB      C9     C8     C7      120.000    3.000
 MBB      C8     C9     H9      120.000    3.000
 MBB      C8     C9     C10     120.000    3.000
 MBB      H9     C9     C10     120.000    3.000
 MBB      C9     C10    H10     120.000    3.000
 MBB      C9     C10    C11     120.000    3.000
 MBB      H10    C10    C11     120.000    3.000
 MBB      C10    C11    C12     120.000    3.000
 MBB      C10    C11    C13     120.000    3.000
 MBB      C12    C11    C13     120.000    3.000
 MBB      C11    C12    H12     120.000    3.000
 MBB      C11    C12    C7      120.000    3.000
 MBB      H12    C12    C7      120.000    3.000
 MBB      C12    C7     N1      132.000    3.000
 MBB      C12    C7     C8      120.000    3.000
 MBB      N1     C7     C8      108.000    3.000
 MBB      C7     N1     C6      108.000    3.000
 MBB      C11    C13    N4      108.000    3.000
 MBB      C11    C13    N3      126.000    3.000
 MBB      N4     C13    N3      108.000    3.000
 MBB      C13    N4     HN4     126.000    3.000
 MBB      C13    N4     C15     108.000    3.000
 MBB      HN4    N4     C15     126.000    3.000
 MBB      N4     C15    C16     132.000    3.000
 MBB      N4     C15    C14     108.000    3.000
 MBB      C16    C15    C14     120.000    3.000
 MBB      C15    C16    H16     120.000    3.000
 MBB      C15    C16    C17     120.000    3.000
 MBB      H16    C16    C17     120.000    3.000
 MBB      C16    C17    H17     120.000    3.000
 MBB      C16    C17    C18     120.000    3.000
 MBB      H17    C17    C18     120.000    3.000
 MBB      C17    C18    C19     120.000    3.000
 MBB      C17    C18    N5      120.000    3.000
 MBB      C19    C18    N5      120.000    3.000
 MBB      C18    C19    H19     120.000    3.000
 MBB      C18    C19    C14     120.000    3.000
 MBB      H19    C19    C14     120.000    3.000
 MBB      C19    C14    N3      132.000    3.000
 MBB      C19    C14    C15     120.000    3.000
 MBB      N3     C14    C15     108.000    3.000
 MBB      C14    N3     C13     108.000    3.000
 MBB      C18    N5     C23     109.500    3.000
 MBB      C18    N5     C20     109.500    3.000
 MBB      C23    N5     C20     109.470    3.000
 MBB      N5     C23    H231    109.470    3.000
 MBB      N5     C23    H232    109.470    3.000
 MBB      N5     C23    C22     109.470    3.000
 MBB      H231   C23    H232    107.900    3.000
 MBB      H231   C23    C22     109.470    3.000
 MBB      H232   C23    C22     109.470    3.000
 MBB      C23    C22    H221    109.470    3.000
 MBB      C23    C22    H222    109.470    3.000
 MBB      C23    C22    N6      109.470    3.000
 MBB      H221   C22    H222    107.900    3.000
 MBB      H221   C22    N6      109.470    3.000
 MBB      H222   C22    N6      109.470    3.000
 MBB      C22    N6     C24     109.470    3.000
 MBB      C22    N6     C21     109.470    3.000
 MBB      C24    N6     C21     109.470    3.000
 MBB      N6     C24    H243    109.470    3.000
 MBB      N6     C24    H242    109.470    3.000
 MBB      N6     C24    H241    109.470    3.000
 MBB      H243   C24    H242    109.470    3.000
 MBB      H243   C24    H241    109.470    3.000
 MBB      H242   C24    H241    109.470    3.000
 MBB      N6     C21    H211    109.470    3.000
 MBB      N6     C21    H212    109.470    3.000
 MBB      N6     C21    C20     109.470    3.000
 MBB      H211   C21    H212    107.900    3.000
 MBB      H211   C21    C20     109.470    3.000
 MBB      H212   C21    C20     109.470    3.000
 MBB      C21    C20    H202    109.470    3.000
 MBB      C21    C20    H201    109.470    3.000
 MBB      C21    C20    N5      109.470    3.000
 MBB      H202   C20    H201    107.900    3.000
 MBB      H202   C20    N5      109.470    3.000
 MBB      H201   C20    N5      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
 MBB      var_1    H253   C25    C5     C1       149.416   20.000   1
 MBB      CONST_1  C25    C5     C4     C        180.000    0.000   0
 MBB      CONST_2  C5     C4     C      N        180.000    0.000   0
 MBB      CONST_3  C4     C      C2     C3         0.000    0.000   0
 MBB      var_2    C4     C      N      CN1       -5.596   20.000   1
 MBB      var_3    C      N      CN2    HN21       5.052   20.000   1
 MBB      var_4    C      N      CN1    HN11    -179.968   20.000   1
 MBB      CONST_4  C25    C5     C1     C6         0.000    0.000   0
 MBB      CONST_5  C5     C1     C3     C2         0.000    0.000   0
 MBB      CONST_6  C1     C3     C2     C          0.000    0.000   0
 MBB      var_5    C5     C1     C6     N2      -140.310   20.000   1
 MBB      CONST_7  C1     C6     N1     C7       180.000    0.000   0
 MBB      CONST_8  C1     C6     N2     C8       180.000    0.000   0
 MBB      CONST_9  C6     N2     C8     C9       180.000    0.000   0
 MBB      CONST_10 N2     C8     C9     C10      180.000    0.000   0
 MBB      CONST_11 C8     C9     C10    C11        0.000    0.000   0
 MBB      CONST_12 C9     C10    C11    C13      180.000    0.000   0
 MBB      CONST_13 C10    C11    C12    C7         0.000    0.000   0
 MBB      CONST_14 C11    C12    C7     N1       180.000    0.000   0
 MBB      CONST_15 C12    C7     C8     N2       180.000    0.000   0
 MBB      CONST_16 C12    C7     N1     C6       180.000    0.000   0
 MBB      var_6    C10    C11    C13    N4        39.995   20.000   1
 MBB      CONST_17 C11    C13    N3     C14      180.000    0.000   0
 MBB      CONST_18 C11    C13    N4     C15      180.000    0.000   0
 MBB      CONST_19 C13    N4     C15    C16      180.000    0.000   0
 MBB      CONST_20 N4     C15    C16    C17      180.000    0.000   0
 MBB      CONST_21 C15    C16    C17    C18        0.000    0.000   0
 MBB      CONST_22 C16    C17    C18    N5       180.000    0.000   0
 MBB      CONST_23 C17    C18    C19    C14        0.000    0.000   0
 MBB      CONST_24 C18    C19    C14    N3       180.000    0.000   0
 MBB      CONST_25 C19    C14    C15    N4       180.000    0.000   0
 MBB      CONST_26 C19    C14    N3     C13      180.000    0.000   0
 MBB      var_7    C17    C18    N5     C23     -114.004   20.000   1
 MBB      var_8    C18    N5     C20    C21      180.000   20.000   1
 MBB      var_9    C18    N5     C23    C22      180.000   20.000   1
 MBB      var_10   N5     C23    C22    N6       -60.000   20.000   3
 MBB      var_11   C23    C22    N6     C21       60.000   20.000   1
 MBB      var_12   C22    N6     C24    H241      65.969   20.000   1
 MBB      var_13   C22    N6     C21    C20      -60.000   20.000   1
 MBB      var_14   N6     C21    C20    N5        60.000   20.000   3
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
 MBB      chir_01  N5     C18    C20    C23       positiv
 MBB      chir_02  N6     C21    C22    C24       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
 MBB      plan-1    C         0.020
 MBB      plan-1    C2        0.020
 MBB      plan-1    C4        0.020
 MBB      plan-1    N         0.020
 MBB      plan-1    C1        0.020
 MBB      plan-1    C3        0.020
 MBB      plan-1    C5        0.020
 MBB      plan-1    C6        0.020
 MBB      plan-1    H2        0.020
 MBB      plan-1    H3        0.020
 MBB      plan-1    H4        0.020
 MBB      plan-1    C25       0.020
 MBB      plan-2    N         0.020
 MBB      plan-2    C         0.020
 MBB      plan-2    CN1       0.020
 MBB      plan-2    CN2       0.020
 MBB      plan-3    C6        0.020
 MBB      plan-3    C1        0.020
 MBB      plan-3    N1        0.020
 MBB      plan-3    N2        0.020
 MBB      plan-3    C7        0.020
 MBB      plan-3    C8        0.020
 MBB      plan-3    HN2       0.020
 MBB      plan-3    C9        0.020
 MBB      plan-3    C10       0.020
 MBB      plan-3    C11       0.020
 MBB      plan-3    C12       0.020
 MBB      plan-3    H9        0.020
 MBB      plan-3    H10       0.020
 MBB      plan-3    C13       0.020
 MBB      plan-3    H12       0.020
 MBB      plan-4    C13       0.020
 MBB      plan-4    C11       0.020
 MBB      plan-4    N3        0.020
 MBB      plan-4    N4        0.020
 MBB      plan-4    C14       0.020
 MBB      plan-4    C15       0.020
 MBB      plan-4    HN4       0.020
 MBB      plan-4    C16       0.020
 MBB      plan-4    C17       0.020
 MBB      plan-4    C18       0.020
 MBB      plan-4    C19       0.020
 MBB      plan-4    H16       0.020
 MBB      plan-4    H17       0.020
 MBB      plan-4    N5        0.020
 MBB      plan-4    H19       0.020
# ------------------------------------------------------