File: MZ8.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 (509 lines) | stat: -rw-r--r-- 23,915 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
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
MZ8      MZ8 'N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YL' non-polymer        69  38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MZ8
#
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
 MZ8           O22    O    O         0.000      0.000    0.000    0.000
 MZ8           C21    C    C         0.000     -0.180    1.084    0.521
 MZ8           C22    C    CR6       0.000      0.936    2.048    0.627
 MZ8           C27    C    CR16      0.000      2.199    1.715    0.136
 MZ8           H27    H    H         0.000      2.365    0.747   -0.321
 MZ8           C26    C    CR6       0.000      3.238    2.624    0.234
 MZ8           O27    O    OH1       0.000      4.467    2.306   -0.249
 MZ8           HO27   H    H         0.000      4.985    1.879    0.447
 MZ8           C25    C    CR16      0.000      3.025    3.860    0.830
 MZ8           H25    H    H         0.000      3.841    4.569    0.910
 MZ8           C24    C    CR16      0.000      1.776    4.190    1.322
 MZ8           H24    H    H         0.000      1.616    5.155    1.786
 MZ8           C23    C    CR16      0.000      0.732    3.293    1.225
 MZ8           H23    H    H         0.000     -0.245    3.554    1.612
 MZ8           N20    N    NH1       0.000     -1.397    1.406    1.002
 MZ8           HN20   H    H         0.000     -1.547    2.307    1.435
 MZ8           C19    C    CH1       0.000     -2.503    0.451    0.897
 MZ8           H19    H    H         0.000     -2.412   -0.113   -0.042
 MZ8           C32    C    CH2       0.000     -2.453   -0.518    2.081
 MZ8           H321   H    H         0.000     -3.327   -1.172    2.052
 MZ8           H322   H    H         0.000     -2.454    0.048    3.014
 MZ8           C38    C    CR6       0.000     -1.199   -1.349    1.997
 MZ8           C37    C    CR16      0.000     -0.038   -0.911    2.605
 MZ8           H37    H    H         0.000     -0.029    0.031    3.139
 MZ8           C36    C    CR16      0.000      1.112   -1.676    2.533
 MZ8           H36    H    H         0.000      2.020   -1.336    3.016
 MZ8           C35    C    CR16      0.000      1.102   -2.874    1.844
 MZ8           H35    H    H         0.000      2.003   -3.472    1.784
 MZ8           C34    C    CR16      0.000     -0.058   -3.309    1.231
 MZ8           H34    H    H         0.000     -0.065   -4.248    0.691
 MZ8           C33    C    CR16      0.000     -1.208   -2.547    1.307
 MZ8           H33    H    H         0.000     -2.117   -2.888    0.826
 MZ8           C17    C    CH1       0.000     -3.833    1.207    0.912
 MZ8           H17    H    H         0.000     -3.832    1.965    0.116
 MZ8           O18    O    OH1       0.000     -4.004    1.846    2.179
 MZ8           HO18   H    H         0.000     -4.005    1.178    2.878
 MZ8           C16    C    CH2       0.000     -4.981    0.224    0.678
 MZ8           H161   H    H         0.000     -5.035   -0.477    1.513
 MZ8           H162   H    H         0.000     -4.802   -0.329   -0.248
 MZ8           N11    N    N         0.000     -6.242    0.961    0.573
 MZ8           C12    C    CH2       0.000     -6.984    1.321    1.784
 MZ8           H121   H    H         0.000     -7.840    1.942    1.515
 MZ8           H122   H    H         0.000     -6.330    1.877    2.459
 MZ8           C13    C    CH1       0.000     -7.472    0.047    2.478
 MZ8           H13    H    H         0.000     -6.614   -0.602    2.699
 MZ8           C15    C    CH3       0.000     -8.449   -0.691    1.562
 MZ8           H153   H    H         0.000     -7.937   -1.029    0.698
 MZ8           H152   H    H         0.000     -8.858   -1.522    2.076
 MZ8           H151   H    H         0.000     -9.230   -0.036    1.274
 MZ8           C14    C    CH3       0.000     -8.180    0.418    3.784
 MZ8           H143   H    H         0.000     -8.519   -0.462    4.266
 MZ8           H142   H    H         0.000     -7.505    0.930    4.420
 MZ8           H141   H    H         0.000     -9.008    1.045    3.572
 MZ8           S8     S    ST        0.000     -6.830    1.389   -0.916
 MZ8           O9     O    OS        0.000     -5.700    1.546   -1.764
 MZ8           O10    O    OS        0.000     -7.781    2.420   -0.690
 MZ8           C5     C    CR6       0.000     -7.731    0.009   -1.537
 MZ8           C6     C    CR16      0.000     -7.064   -1.014   -2.198
 MZ8           H6     H    H         0.000     -5.991   -0.954   -2.332
 MZ8           C7     C    CR16      0.000     -7.744   -2.091   -2.680
 MZ8           H7     H    H         0.000     -7.206   -2.884   -3.185
 MZ8           C2     C    CR56      0.000     -9.142   -2.180   -2.527
 MZ8           C3     C    CR56      0.000     -9.808   -1.144   -1.864
 MZ8           C4     C    CR16      0.000     -9.096   -0.052   -1.373
 MZ8           H4     H    H         0.000     -9.616    0.748   -0.861
 MZ8           N1     N    NRD5      0.000     -9.992   -3.144   -2.930
 MZ8           C1     C    CR15      0.000    -11.235   -2.994   -2.666
 MZ8           H1     H    H         0.000    -12.006   -3.703   -2.940
 MZ8           S1     S    S2        0.000    -11.524   -1.535   -1.829
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
 MZ8      O22    n/a    C21    START
 MZ8      C21    O22    N20    .
 MZ8      C22    C21    C27    .
 MZ8      C27    C22    C26    .
 MZ8      H27    C27    .      .
 MZ8      C26    C27    C25    .
 MZ8      O27    C26    HO27   .
 MZ8      HO27   O27    .      .
 MZ8      C25    C26    C24    .
 MZ8      H25    C25    .      .
 MZ8      C24    C25    C23    .
 MZ8      H24    C24    .      .
 MZ8      C23    C24    H23    .
 MZ8      H23    C23    .      .
 MZ8      N20    C21    C19    .
 MZ8      HN20   N20    .      .
 MZ8      C19    N20    C17    .
 MZ8      H19    C19    .      .
 MZ8      C32    C19    C38    .
 MZ8      H321   C32    .      .
 MZ8      H322   C32    .      .
 MZ8      C38    C32    C37    .
 MZ8      C37    C38    C36    .
 MZ8      H37    C37    .      .
 MZ8      C36    C37    C35    .
 MZ8      H36    C36    .      .
 MZ8      C35    C36    C34    .
 MZ8      H35    C35    .      .
 MZ8      C34    C35    C33    .
 MZ8      H34    C34    .      .
 MZ8      C33    C34    H33    .
 MZ8      H33    C33    .      .
 MZ8      C17    C19    C16    .
 MZ8      H17    C17    .      .
 MZ8      O18    C17    HO18   .
 MZ8      HO18   O18    .      .
 MZ8      C16    C17    N11    .
 MZ8      H161   C16    .      .
 MZ8      H162   C16    .      .
 MZ8      N11    C16    S8     .
 MZ8      C12    N11    C13    .
 MZ8      H121   C12    .      .
 MZ8      H122   C12    .      .
 MZ8      C13    C12    C14    .
 MZ8      H13    C13    .      .
 MZ8      C15    C13    H151   .
 MZ8      H153   C15    .      .
 MZ8      H152   C15    .      .
 MZ8      H151   C15    .      .
 MZ8      C14    C13    H141   .
 MZ8      H143   C14    .      .
 MZ8      H142   C14    .      .
 MZ8      H141   C14    .      .
 MZ8      S8     N11    C5     .
 MZ8      O9     S8     .      .
 MZ8      O10    S8     .      .
 MZ8      C5     S8     C6     .
 MZ8      C6     C5     C7     .
 MZ8      H6     C6     .      .
 MZ8      C7     C6     C2     .
 MZ8      H7     C7     .      .
 MZ8      C2     C7     N1     .
 MZ8      C3     C2     C4     .
 MZ8      C4     C3     H4     .
 MZ8      H4     C4     .      .
 MZ8      N1     C2     C1     .
 MZ8      C1     N1     S1     .
 MZ8      H1     C1     .      .
 MZ8      S1     C1     .      END
 MZ8      C5     C4     .    ADD
 MZ8      C3     S1     .    ADD
 MZ8      C38    C33    .    ADD
 MZ8      C22    C23    .    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
 MZ8      O9     S8        double      1.436    0.020
 MZ8      O10    S8        double      1.436    0.020
 MZ8      S8     N11       single      1.520    0.020
 MZ8      C5     S8        single      1.595    0.020
 MZ8      C5     C4        double      1.390    0.020
 MZ8      C6     C5        single      1.390    0.020
 MZ8      C4     C3        single      1.390    0.020
 MZ8      H4     C4        single      1.083    0.020
 MZ8      C3     S1        single      1.695    0.020
 MZ8      C3     C2        double      1.490    0.020
 MZ8      S1     C1        single      1.745    0.020
 MZ8      C1     N1        double      1.350    0.020
 MZ8      H1     C1        single      1.083    0.020
 MZ8      N1     C2        single      1.350    0.020
 MZ8      C2     C7        single      1.390    0.020
 MZ8      C7     C6        double      1.390    0.020
 MZ8      H7     C7        single      1.083    0.020
 MZ8      H6     C6        single      1.083    0.020
 MZ8      N11    C16       single      1.455    0.020
 MZ8      C12    N11       single      1.455    0.020
 MZ8      C13    C12       single      1.524    0.020
 MZ8      H121   C12       single      1.092    0.020
 MZ8      H122   C12       single      1.092    0.020
 MZ8      C14    C13       single      1.524    0.020
 MZ8      C15    C13       single      1.524    0.020
 MZ8      H13    C13       single      1.099    0.020
 MZ8      H141   C14       single      1.059    0.020
 MZ8      H142   C14       single      1.059    0.020
 MZ8      H143   C14       single      1.059    0.020
 MZ8      H151   C15       single      1.059    0.020
 MZ8      H152   C15       single      1.059    0.020
 MZ8      H153   C15       single      1.059    0.020
 MZ8      C16    C17       single      1.524    0.020
 MZ8      H161   C16       single      1.092    0.020
 MZ8      H162   C16       single      1.092    0.020
 MZ8      C17    C19       single      1.524    0.020
 MZ8      O18    C17       single      1.432    0.020
 MZ8      H17    C17       single      1.099    0.020
 MZ8      HO18   O18       single      0.967    0.020
 MZ8      C19    N20       single      1.450    0.020
 MZ8      C32    C19       single      1.524    0.020
 MZ8      H19    C19       single      1.099    0.020
 MZ8      C38    C32       single      1.511    0.020
 MZ8      H321   C32       single      1.092    0.020
 MZ8      H322   C32       single      1.092    0.020
 MZ8      C37    C38       double      1.390    0.020
 MZ8      C38    C33       single      1.390    0.020
 MZ8      C33    C34       double      1.390    0.020
 MZ8      H33    C33       single      1.083    0.020
 MZ8      C34    C35       single      1.390    0.020
 MZ8      H34    C34       single      1.083    0.020
 MZ8      C35    C36       double      1.390    0.020
 MZ8      H35    C35       single      1.083    0.020
 MZ8      C36    C37       single      1.390    0.020
 MZ8      H36    C36       single      1.083    0.020
 MZ8      H37    C37       single      1.083    0.020
 MZ8      N20    C21       single      1.330    0.020
 MZ8      HN20   N20       single      1.010    0.020
 MZ8      C22    C21       single      1.500    0.020
 MZ8      C21    O22       double      1.220    0.020
 MZ8      C22    C23       double      1.390    0.020
 MZ8      C27    C22       single      1.390    0.020
 MZ8      C23    C24       single      1.390    0.020
 MZ8      H23    C23       single      1.083    0.020
 MZ8      C24    C25       double      1.390    0.020
 MZ8      H24    C24       single      1.083    0.020
 MZ8      C25    C26       single      1.390    0.020
 MZ8      H25    C25       single      1.083    0.020
 MZ8      O27    C26       single      1.362    0.020
 MZ8      C26    C27       double      1.390    0.020
 MZ8      HO27   O27       single      0.967    0.020
 MZ8      H27    C27       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
 MZ8      O22    C21    C22     120.500    3.000
 MZ8      O22    C21    N20     123.000    3.000
 MZ8      C22    C21    N20     120.000    3.000
 MZ8      C21    C22    C27     120.000    3.000
 MZ8      C21    C22    C23     120.000    3.000
 MZ8      C27    C22    C23     120.000    3.000
 MZ8      C22    C27    H27     120.000    3.000
 MZ8      C22    C27    C26     120.000    3.000
 MZ8      H27    C27    C26     120.000    3.000
 MZ8      C27    C26    O27     120.000    3.000
 MZ8      C27    C26    C25     120.000    3.000
 MZ8      O27    C26    C25     120.000    3.000
 MZ8      C26    O27    HO27    109.470    3.000
 MZ8      C26    C25    H25     120.000    3.000
 MZ8      C26    C25    C24     120.000    3.000
 MZ8      H25    C25    C24     120.000    3.000
 MZ8      C25    C24    H24     120.000    3.000
 MZ8      C25    C24    C23     120.000    3.000
 MZ8      H24    C24    C23     120.000    3.000
 MZ8      C24    C23    H23     120.000    3.000
 MZ8      C24    C23    C22     120.000    3.000
 MZ8      H23    C23    C22     120.000    3.000
 MZ8      C21    N20    HN20    120.000    3.000
 MZ8      C21    N20    C19     121.500    3.000
 MZ8      HN20   N20    C19     118.500    3.000
 MZ8      N20    C19    H19     108.550    3.000
 MZ8      N20    C19    C32     110.000    3.000
 MZ8      N20    C19    C17     110.000    3.000
 MZ8      H19    C19    C32     108.340    3.000
 MZ8      H19    C19    C17     108.340    3.000
 MZ8      C32    C19    C17     111.000    3.000
 MZ8      C19    C32    H321    109.470    3.000
 MZ8      C19    C32    H322    109.470    3.000
 MZ8      C19    C32    C38     109.470    3.000
 MZ8      H321   C32    H322    107.900    3.000
 MZ8      H321   C32    C38     109.470    3.000
 MZ8      H322   C32    C38     109.470    3.000
 MZ8      C32    C38    C37     120.000    3.000
 MZ8      C32    C38    C33     120.000    3.000
 MZ8      C37    C38    C33     120.000    3.000
 MZ8      C38    C37    H37     120.000    3.000
 MZ8      C38    C37    C36     120.000    3.000
 MZ8      H37    C37    C36     120.000    3.000
 MZ8      C37    C36    H36     120.000    3.000
 MZ8      C37    C36    C35     120.000    3.000
 MZ8      H36    C36    C35     120.000    3.000
 MZ8      C36    C35    H35     120.000    3.000
 MZ8      C36    C35    C34     120.000    3.000
 MZ8      H35    C35    C34     120.000    3.000
 MZ8      C35    C34    H34     120.000    3.000
 MZ8      C35    C34    C33     120.000    3.000
 MZ8      H34    C34    C33     120.000    3.000
 MZ8      C34    C33    H33     120.000    3.000
 MZ8      C34    C33    C38     120.000    3.000
 MZ8      H33    C33    C38     120.000    3.000
 MZ8      C19    C17    H17     108.340    3.000
 MZ8      C19    C17    O18     109.470    3.000
 MZ8      C19    C17    C16     111.000    3.000
 MZ8      H17    C17    O18     109.470    3.000
 MZ8      H17    C17    C16     108.340    3.000
 MZ8      O18    C17    C16     109.470    3.000
 MZ8      C17    O18    HO18    109.470    3.000
 MZ8      C17    C16    H161    109.470    3.000
 MZ8      C17    C16    H162    109.470    3.000
 MZ8      C17    C16    N11     105.000    3.000
 MZ8      H161   C16    H162    107.900    3.000
 MZ8      H161   C16    N11     109.470    3.000
 MZ8      H162   C16    N11     109.470    3.000
 MZ8      C16    N11    C12     120.000    3.000
 MZ8      C16    N11    S8      120.000    3.000
 MZ8      C12    N11    S8      120.000    3.000
 MZ8      N11    C12    H121    109.470    3.000
 MZ8      N11    C12    H122    109.470    3.000
 MZ8      N11    C12    C13     105.000    3.000
 MZ8      H121   C12    H122    107.900    3.000
 MZ8      H121   C12    C13     109.470    3.000
 MZ8      H122   C12    C13     109.470    3.000
 MZ8      C12    C13    H13     108.340    3.000
 MZ8      C12    C13    C15     111.000    3.000
 MZ8      C12    C13    C14     111.000    3.000
 MZ8      H13    C13    C15     108.340    3.000
 MZ8      H13    C13    C14     108.340    3.000
 MZ8      C15    C13    C14     111.000    3.000
 MZ8      C13    C15    H153    109.470    3.000
 MZ8      C13    C15    H152    109.470    3.000
 MZ8      C13    C15    H151    109.470    3.000
 MZ8      H153   C15    H152    109.470    3.000
 MZ8      H153   C15    H151    109.470    3.000
 MZ8      H152   C15    H151    109.470    3.000
 MZ8      C13    C14    H143    109.470    3.000
 MZ8      C13    C14    H142    109.470    3.000
 MZ8      C13    C14    H141    109.470    3.000
 MZ8      H143   C14    H142    109.470    3.000
 MZ8      H143   C14    H141    109.470    3.000
 MZ8      H142   C14    H141    109.470    3.000
 MZ8      N11    S8     O9      109.500    3.000
 MZ8      N11    S8     O10     109.500    3.000
 MZ8      N11    S8     C5      109.500    3.000
 MZ8      O9     S8     O10     109.500    3.000
 MZ8      O9     S8     C5      109.500    3.000
 MZ8      O10    S8     C5      109.500    3.000
 MZ8      S8     C5     C6      120.000    3.000
 MZ8      S8     C5     C4      120.000    3.000
 MZ8      C6     C5     C4      120.000    3.000
 MZ8      C5     C6     H6      120.000    3.000
 MZ8      C5     C6     C7      120.000    3.000
 MZ8      H6     C6     C7      120.000    3.000
 MZ8      C6     C7     H7      120.000    3.000
 MZ8      C6     C7     C2      120.000    3.000
 MZ8      H7     C7     C2      120.000    3.000
 MZ8      C7     C2     C3      120.000    3.000
 MZ8      C7     C2     N1      132.000    3.000
 MZ8      C3     C2     N1      108.000    3.000
 MZ8      C2     C3     C4      120.000    3.000
 MZ8      C2     C3     S1      120.000    3.000
 MZ8      C4     C3     S1      120.000    3.000
 MZ8      C3     C4     H4      120.000    3.000
 MZ8      C3     C4     C5      120.000    3.000
 MZ8      H4     C4     C5      120.000    3.000
 MZ8      C2     N1     C1      108.000    3.000
 MZ8      N1     C1     H1      126.000    3.000
 MZ8      N1     C1     S1      108.000    3.000
 MZ8      H1     C1     S1      108.000    3.000
 MZ8      C1     S1     C3       90.859    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
 MZ8      var_1    O22    C21    C22    C27       -0.340   20.000   1
 MZ8      CONST_1  C21    C22    C23    C24      180.000    0.000   0
 MZ8      CONST_2  C21    C22    C27    C26      180.000    0.000   0
 MZ8      CONST_3  C22    C27    C26    C25        0.000    0.000   0
 MZ8      var_2    C27    C26    O27    HO27     -89.740   20.000   1
 MZ8      CONST_4  C27    C26    C25    C24        0.000    0.000   0
 MZ8      CONST_5  C26    C25    C24    C23        0.000    0.000   0
 MZ8      CONST_6  C25    C24    C23    C22        0.000    0.000   0
 MZ8      CONST_7  O22    C21    N20    C19        0.000    0.000   0
 MZ8      var_3    C21    N20    C19    C17     -155.030   20.000   3
 MZ8      var_4    N20    C19    C32    C38      -65.023   20.000   3
 MZ8      var_5    C19    C32    C38    C37       90.010   20.000   2
 MZ8      CONST_8  C32    C38    C33    C34      180.000    0.000   0
 MZ8      CONST_9  C32    C38    C37    C36      180.000    0.000   0
 MZ8      CONST_10 C38    C37    C36    C35        0.000    0.000   0
 MZ8      CONST_11 C37    C36    C35    C34        0.000    0.000   0
 MZ8      CONST_12 C36    C35    C34    C33        0.000    0.000   0
 MZ8      CONST_13 C35    C34    C33    C38        0.000    0.000   0
 MZ8      var_6    N20    C19    C17    C16      175.011   20.000   3
 MZ8      var_7    C19    C17    O18    HO18     -60.030   20.000   1
 MZ8      var_8    C19    C17    C16    N11     -175.007   20.000   3
 MZ8      var_9    C17    C16    N11    S8        94.985   20.000   1
 MZ8      var_10   C16    N11    C12    C13      -65.210   20.000   1
 MZ8      var_11   N11    C12    C13    C14      176.884   20.000   3
 MZ8      var_12   C12    C13    C15    H151     -54.660   20.000   3
 MZ8      var_13   C12    C13    C14    H141      60.008   20.000   3
 MZ8      var_14   C16    N11    S8     C5        84.688   20.000   1
 MZ8      var_15   N11    S8     C5     C6       -84.385   20.000   1
 MZ8      CONST_14 S8     C5     C4     C3       180.000    0.000   0
 MZ8      CONST_15 S8     C5     C6     C7       180.000    0.000   0
 MZ8      CONST_16 C5     C6     C7     C2         0.000    0.000   0
 MZ8      CONST_17 C6     C7     C2     N1       180.000    0.000   0
 MZ8      CONST_18 C7     C2     C3     C4         0.000    0.000   0
 MZ8      CONST_19 C2     C3     S1     C1         0.000    0.000   0
 MZ8      CONST_20 C2     C3     C4     C5         0.000    0.000   0
 MZ8      CONST_21 C7     C2     N1     C1       180.000    0.000   0
 MZ8      CONST_22 C2     N1     C1     S1         0.000    0.000   0
 MZ8      CONST_23 N1     C1     S1     C3         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
 MZ8      chir_01  S8     O9     O10    C5        negativ
 MZ8      chir_02  C13    C12    C14    C15       negativ
 MZ8      chir_03  C17    C16    O18    C19       negativ
 MZ8      chir_04  C19    C17    C32    N20       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
 MZ8      plan-1    C5        0.020
 MZ8      plan-1    S8        0.020
 MZ8      plan-1    C4        0.020
 MZ8      plan-1    C6        0.020
 MZ8      plan-1    C7        0.020
 MZ8      plan-1    C3        0.020
 MZ8      plan-1    H4        0.020
 MZ8      plan-1    S1        0.020
 MZ8      plan-1    C2        0.020
 MZ8      plan-1    C1        0.020
 MZ8      plan-1    N1        0.020
 MZ8      plan-1    H1        0.020
 MZ8      plan-1    H7        0.020
 MZ8      plan-1    H6        0.020
 MZ8      plan-2    N11       0.020
 MZ8      plan-2    S8        0.020
 MZ8      plan-2    C12       0.020
 MZ8      plan-2    C16       0.020
 MZ8      plan-3    C38       0.020
 MZ8      plan-3    C32       0.020
 MZ8      plan-3    C33       0.020
 MZ8      plan-3    C37       0.020
 MZ8      plan-3    C34       0.020
 MZ8      plan-3    C35       0.020
 MZ8      plan-3    C36       0.020
 MZ8      plan-3    H33       0.020
 MZ8      plan-3    H34       0.020
 MZ8      plan-3    H35       0.020
 MZ8      plan-3    H36       0.020
 MZ8      plan-3    H37       0.020
 MZ8      plan-4    N20       0.020
 MZ8      plan-4    C19       0.020
 MZ8      plan-4    C21       0.020
 MZ8      plan-4    HN20      0.020
 MZ8      plan-5    C21       0.020
 MZ8      plan-5    N20       0.020
 MZ8      plan-5    O22       0.020
 MZ8      plan-5    C22       0.020
 MZ8      plan-5    HN20      0.020
 MZ8      plan-6    C22       0.020
 MZ8      plan-6    C21       0.020
 MZ8      plan-6    C23       0.020
 MZ8      plan-6    C27       0.020
 MZ8      plan-6    C24       0.020
 MZ8      plan-6    C25       0.020
 MZ8      plan-6    C26       0.020
 MZ8      plan-6    H23       0.020
 MZ8      plan-6    H24       0.020
 MZ8      plan-6    H25       0.020
 MZ8      plan-6    O27       0.020
 MZ8      plan-6    H27       0.020
# ------------------------------------------------------