File: 77B.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 (536 lines) | stat: -rw-r--r-- 25,214 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
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
77B      77B '"BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)' non-polymer        73  38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_77B
#
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
 77B           O6     O    O        -0.500      0.000    0.000    0.000
 77B           C8     C    C         0.000      0.002   -0.302    1.214
 77B           O7     O    O2       -0.500      0.339    0.548    2.069
 77B           C9     C    CH2       0.000      0.751    1.946    1.714
 77B           H91    H    H         0.000     -0.080    2.417    1.186
 77B           H92    H    H         0.000      1.615    1.883    1.049
 77B           C10    C    CR6       0.000      1.107    2.766    2.926
 77B           C11    C    CR16      0.000      2.409    2.784    3.391
 77B           H11    H    H         0.000      3.173    2.209    2.882
 77B           C12    C    CR16      0.000      2.737    3.537    4.503
 77B           H12    H    H         0.000      3.757    3.550    4.867
 77B           C13    C    CR16      0.000      1.762    4.273    5.150
 77B           H13    H    H         0.000      2.018    4.862    6.021
 77B           C15    C    CR16      0.000      0.134    3.506    3.570
 77B           H15    H    H         0.000     -0.884    3.498    3.201
 77B           C14    C    CR16      0.000      0.459    4.256    4.685
 77B           H14    H    H         0.000     -0.305    4.830    5.194
 77B           C7     C    CH1       0.000     -0.400   -1.688    1.646
 77B           H7     H    H         0.000     -1.091   -1.626    2.499
 77B           C30    C    CH2       0.000      0.852   -2.498    2.047
 77B           H301   H    H         0.000      0.995   -2.541    3.128
 77B           H302   H    H         0.000      1.763   -2.121    1.576
 77B           C29    C    CH2       0.000      0.538   -3.918    1.506
 77B           H291   H    H         0.000     -0.100   -4.501    2.174
 77B           H292   H    H         0.000      1.433   -4.495    1.264
 77B           C28    C    CH2       0.000     -0.237   -3.591    0.205
 77B           H281   H    H         0.000     -0.896   -4.410   -0.089
 77B           H282   H    H         0.000      0.440   -3.356   -0.619
 77B           N2     N    N         0.000     -1.044   -2.403    0.534
 77B           C6     C    C         0.000     -2.181   -2.029   -0.085
 77B           O5     O    O         0.000     -2.696   -0.964    0.183
 77B           C5     C    CH1       0.000     -2.813   -2.935   -1.110
 77B           H5     H    H         0.000     -2.972   -3.931   -0.672
 77B           C24    C    CH1       0.000     -1.889   -3.053   -2.324
 77B           H24    H    H         0.000     -0.880   -3.335   -1.991
 77B           C25    C    CH3       0.000     -2.429   -4.124   -3.274
 77B           H253   H    H         0.000     -2.572   -5.029   -2.743
 77B           H252   H    H         0.000     -3.354   -3.804   -3.679
 77B           H251   H    H         0.000     -1.737   -4.282   -4.061
 77B           C26    C    CH2       0.000     -1.828   -1.709   -3.052
 77B           H261   H    H         0.000     -2.842   -1.357   -3.250
 77B           H262   H    H         0.000     -1.296   -1.832   -3.998
 77B           C27    C    CH3       0.000     -1.093   -0.690   -2.180
 77B           H273   H    H         0.000     -0.726    0.099   -2.786
 77B           H272   H    H         0.000     -1.759   -0.294   -1.456
 77B           H271   H    H         0.000     -0.280   -1.161   -1.688
 77B           N1     N    NH1       0.000     -4.100   -2.375   -1.530
 77B           HN1    H    H         0.000     -4.221   -1.374   -1.585
 77B           C4     C    C         0.000     -5.122   -3.196   -1.844
 77B           O4     O    O         0.000     -5.004   -4.395   -1.696
 77B           C3     C    CH1       0.000     -6.411   -2.625   -2.377
 77B           H3     H    H         0.000     -6.434   -2.367   -3.445
 77B           O1     O    O2        0.000     -7.633   -3.086   -1.798
 77B           C2     C    CH1       0.000     -7.248   -1.755   -1.437
 77B           H2     H    H         0.000     -6.861   -1.609   -0.419
 77B           C16    C    C         0.000     -8.023   -0.612   -2.042
 77B           O2     O    O         0.000     -9.235   -0.643   -2.056
 77B           N3     N    NH1       0.000     -7.369    0.443   -2.564
 77B           HN3    H    H         0.000     -6.359    0.469   -2.550
 77B           C17    C    CH2       0.000     -8.122    1.554   -3.151
 77B           H171   H    H         0.000     -8.772    1.994   -2.392
 77B           H172   H    H         0.000     -8.731    1.184   -3.979
 77B           C18    C    CR6       0.000     -7.163    2.599   -3.659
 77B           C19    C    CR16      0.000     -6.695    2.533   -4.959
 77B           H19    H    H         0.000     -7.018    1.732   -5.611
 77B           C23    C    CR16      0.000     -6.754    3.625   -2.829
 77B           H23    H    H         0.000     -7.125    3.681   -1.813
 77B           C22    C    CR16      0.000     -5.870    4.581   -3.294
 77B           H22    H    H         0.000     -5.544    5.382   -2.641
 77B           C21    C    CR16      0.000     -5.402    4.515   -4.594
 77B           H21    H    H         0.000     -4.712    5.265   -4.959
 77B           C20    C    CR16      0.000     -5.814    3.492   -5.426
 77B           H20    H    H         0.000     -5.447    3.441   -6.443
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
 77B      O6     n/a    C8     START
 77B      C8     O6     C7     .
 77B      O7     C8     C9     .
 77B      C9     O7     C10    .
 77B      H91    C9     .      .
 77B      H92    C9     .      .
 77B      C10    C9     C15    .
 77B      C11    C10    C12    .
 77B      H11    C11    .      .
 77B      C12    C11    C13    .
 77B      H12    C12    .      .
 77B      C13    C12    H13    .
 77B      H13    C13    .      .
 77B      C15    C10    C14    .
 77B      H15    C15    .      .
 77B      C14    C15    H14    .
 77B      H14    C14    .      .
 77B      C7     C8     C30    .
 77B      H7     C7     .      .
 77B      C30    C7     C29    .
 77B      H301   C30    .      .
 77B      H302   C30    .      .
 77B      C29    C30    C28    .
 77B      H291   C29    .      .
 77B      H292   C29    .      .
 77B      C28    C29    N2     .
 77B      H281   C28    .      .
 77B      H282   C28    .      .
 77B      N2     C28    C6     .
 77B      C6     N2     C5     .
 77B      O5     C6     .      .
 77B      C5     C6     N1     .
 77B      H5     C5     .      .
 77B      C24    C5     C26    .
 77B      H24    C24    .      .
 77B      C25    C24    H251   .
 77B      H253   C25    .      .
 77B      H252   C25    .      .
 77B      H251   C25    .      .
 77B      C26    C24    C27    .
 77B      H261   C26    .      .
 77B      H262   C26    .      .
 77B      C27    C26    H271   .
 77B      H273   C27    .      .
 77B      H272   C27    .      .
 77B      H271   C27    .      .
 77B      N1     C5     C4     .
 77B      HN1    N1     .      .
 77B      C4     N1     C3     .
 77B      O4     C4     .      .
 77B      C3     C4     C2     .
 77B      H3     C3     .      .
 77B      O1     C3     .      .
 77B      C2     C3     C16    .
 77B      H2     C2     .      .
 77B      C16    C2     N3     .
 77B      O2     C16    .      .
 77B      N3     C16    C17    .
 77B      HN3    N3     .      .
 77B      C17    N3     C18    .
 77B      H171   C17    .      .
 77B      H172   C17    .      .
 77B      C18    C17    C23    .
 77B      C19    C18    H19    .
 77B      H19    C19    .      .
 77B      C23    C18    C22    .
 77B      H23    C23    .      .
 77B      C22    C23    C21    .
 77B      H22    C22    .      .
 77B      C21    C22    C20    .
 77B      H21    C21    .      .
 77B      C20    C21    H20    .
 77B      H20    C20    .      END
 77B      C14    C13    .    ADD
 77B      C20    C19    .    ADD
 77B      C2     O1     .    ADD
 77B      N2     C7     .    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
 77B      C14    C13       single      1.390    0.020
 77B      C14    C15       double      1.390    0.020
 77B      H14    C14       single      1.083    0.020
 77B      C13    C12       double      1.390    0.020
 77B      H13    C13       single      1.083    0.020
 77B      C12    C11       single      1.390    0.020
 77B      H12    C12       single      1.083    0.020
 77B      C11    C10       double      1.390    0.020
 77B      H11    C11       single      1.083    0.020
 77B      C15    C10       single      1.390    0.020
 77B      C10    C9        single      1.511    0.020
 77B      H15    C15       single      1.083    0.020
 77B      C20    C19       single      1.390    0.020
 77B      C20    C21       double      1.390    0.020
 77B      H20    C20       single      1.083    0.020
 77B      C19    C18       double      1.390    0.020
 77B      H19    C19       single      1.083    0.020
 77B      C18    C17       single      1.511    0.020
 77B      C23    C18       single      1.390    0.020
 77B      C17    N3        single      1.450    0.020
 77B      H171   C17       single      1.092    0.020
 77B      H172   C17       single      1.092    0.020
 77B      N3     C16       single      1.330    0.020
 77B      HN3    N3        single      1.010    0.020
 77B      C16    C2        single      1.500    0.020
 77B      O2     C16       double      1.220    0.020
 77B      C2     O1        single      1.426    0.020
 77B      C2     C3        single      1.524    0.020
 77B      H2     C2        single      1.099    0.020
 77B      O1     C3        single      1.426    0.020
 77B      C3     C4        single      1.500    0.020
 77B      H3     C3        single      1.099    0.020
 77B      O4     C4        double      1.220    0.020
 77B      C4     N1        single      1.330    0.020
 77B      C22    C23       double      1.390    0.020
 77B      H23    C23       single      1.083    0.020
 77B      C21    C22       single      1.390    0.020
 77B      H22    C22       single      1.083    0.020
 77B      H21    C21       single      1.083    0.020
 77B      N1     C5        single      1.450    0.020
 77B      HN1    N1        single      1.010    0.020
 77B      C5     C6        single      1.500    0.020
 77B      C24    C5        single      1.524    0.020
 77B      H5     C5        single      1.099    0.020
 77B      O5     C6        double      1.220    0.020
 77B      C6     N2        single      1.330    0.020
 77B      C26    C24       single      1.524    0.020
 77B      C25    C24       single      1.524    0.020
 77B      H24    C24       single      1.099    0.020
 77B      C27    C26       single      1.513    0.020
 77B      H261   C26       single      1.092    0.020
 77B      H262   C26       single      1.092    0.020
 77B      H251   C25       single      1.059    0.020
 77B      H252   C25       single      1.059    0.020
 77B      H253   C25       single      1.059    0.020
 77B      H271   C27       single      1.059    0.020
 77B      H272   C27       single      1.059    0.020
 77B      H273   C27       single      1.059    0.020
 77B      N2     C7        single      1.455    0.020
 77B      N2     C28       single      1.455    0.020
 77B      C7     C8        single      1.500    0.020
 77B      C30    C7        single      1.524    0.020
 77B      H7     C7        single      1.099    0.020
 77B      O7     C8        deloc       1.454    0.020
 77B      C8     O6        deloc       1.220    0.020
 77B      C9     O7        single      1.426    0.020
 77B      H91    C9        single      1.092    0.020
 77B      H92    C9        single      1.092    0.020
 77B      C29    C30       single      1.524    0.020
 77B      H301   C30       single      1.092    0.020
 77B      H302   C30       single      1.092    0.020
 77B      C28    C29       single      1.524    0.020
 77B      H291   C29       single      1.092    0.020
 77B      H292   C29       single      1.092    0.020
 77B      H281   C28       single      1.092    0.020
 77B      H282   C28       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
 77B      O6     C8     O7      119.000    3.000
 77B      O6     C8     C7      120.500    3.000
 77B      O7     C8     C7      120.000    3.000
 77B      C8     O7     C9      120.000    3.000
 77B      O7     C9     H91     109.470    3.000
 77B      O7     C9     H92     109.470    3.000
 77B      O7     C9     C10     109.470    3.000
 77B      H91    C9     H92     107.900    3.000
 77B      H91    C9     C10     109.470    3.000
 77B      H92    C9     C10     109.470    3.000
 77B      C9     C10    C11     120.000    3.000
 77B      C9     C10    C15     120.000    3.000
 77B      C11    C10    C15     120.000    3.000
 77B      C10    C11    H11     120.000    3.000
 77B      C10    C11    C12     120.000    3.000
 77B      H11    C11    C12     120.000    3.000
 77B      C11    C12    H12     120.000    3.000
 77B      C11    C12    C13     120.000    3.000
 77B      H12    C12    C13     120.000    3.000
 77B      C12    C13    H13     120.000    3.000
 77B      C12    C13    C14     120.000    3.000
 77B      H13    C13    C14     120.000    3.000
 77B      C10    C15    H15     120.000    3.000
 77B      C10    C15    C14     120.000    3.000
 77B      H15    C15    C14     120.000    3.000
 77B      C15    C14    H14     120.000    3.000
 77B      C15    C14    C13     120.000    3.000
 77B      H14    C14    C13     120.000    3.000
 77B      C8     C7     H7      108.810    3.000
 77B      C8     C7     C30     109.470    3.000
 77B      C8     C7     N2      111.600    3.000
 77B      H7     C7     C30     108.340    3.000
 77B      H7     C7     N2      109.470    3.000
 77B      C30    C7     N2      105.000    3.000
 77B      C7     C30    H301    109.470    3.000
 77B      C7     C30    H302    109.470    3.000
 77B      C7     C30    C29     111.000    3.000
 77B      H301   C30    H302    107.900    3.000
 77B      H301   C30    C29     109.470    3.000
 77B      H302   C30    C29     109.470    3.000
 77B      C30    C29    H291    109.470    3.000
 77B      C30    C29    H292    109.470    3.000
 77B      C30    C29    C28     111.000    3.000
 77B      H291   C29    H292    107.900    3.000
 77B      H291   C29    C28     109.470    3.000
 77B      H292   C29    C28     109.470    3.000
 77B      C29    C28    H281    109.470    3.000
 77B      C29    C28    H282    109.470    3.000
 77B      C29    C28    N2      105.000    3.000
 77B      H281   C28    H282    107.900    3.000
 77B      H281   C28    N2      109.470    3.000
 77B      H282   C28    N2      109.470    3.000
 77B      C28    N2     C6      127.000    3.000
 77B      C28    N2     C7      112.000    3.000
 77B      C6     N2     C7      121.000    3.000
 77B      N2     C6     O5      123.000    3.000
 77B      N2     C6     C5      116.500    3.000
 77B      O5     C6     C5      120.500    3.000
 77B      C6     C5     H5      108.810    3.000
 77B      C6     C5     C24     109.470    3.000
 77B      C6     C5     N1      111.600    3.000
 77B      H5     C5     C24     108.340    3.000
 77B      H5     C5     N1      108.550    3.000
 77B      C24    C5     N1      110.000    3.000
 77B      C5     C24    H24     108.340    3.000
 77B      C5     C24    C25     111.000    3.000
 77B      C5     C24    C26     111.000    3.000
 77B      H24    C24    C25     108.340    3.000
 77B      H24    C24    C26     108.340    3.000
 77B      C25    C24    C26     111.000    3.000
 77B      C24    C25    H253    109.470    3.000
 77B      C24    C25    H252    109.470    3.000
 77B      C24    C25    H251    109.470    3.000
 77B      H253   C25    H252    109.470    3.000
 77B      H253   C25    H251    109.470    3.000
 77B      H252   C25    H251    109.470    3.000
 77B      C24    C26    H261    109.470    3.000
 77B      C24    C26    H262    109.470    3.000
 77B      C24    C26    C27     111.000    3.000
 77B      H261   C26    H262    107.900    3.000
 77B      H261   C26    C27     109.470    3.000
 77B      H262   C26    C27     109.470    3.000
 77B      C26    C27    H273    109.470    3.000
 77B      C26    C27    H272    109.470    3.000
 77B      C26    C27    H271    109.470    3.000
 77B      H273   C27    H272    109.470    3.000
 77B      H273   C27    H271    109.470    3.000
 77B      H272   C27    H271    109.470    3.000
 77B      C5     N1     HN1     118.500    3.000
 77B      C5     N1     C4      121.500    3.000
 77B      HN1    N1     C4      120.000    3.000
 77B      N1     C4     O4      123.000    3.000
 77B      N1     C4     C3      116.500    3.000
 77B      O4     C4     C3      120.500    3.000
 77B      C4     C3     H3      108.810    3.000
 77B      C4     C3     O1      109.470    3.000
 77B      C4     C3     C2      109.470    3.000
 77B      H3     C3     O1      109.470    3.000
 77B      H3     C3     C2      108.340    3.000
 77B      O1     C3     C2       57.699    3.000
 77B      C3     O1     C2       64.601    3.000
 77B      C3     C2     H2      108.340    3.000
 77B      C3     C2     C16     109.470    3.000
 77B      C3     C2     O1       57.699    3.000
 77B      H2     C2     C16     108.810    3.000
 77B      H2     C2     O1      109.470    3.000
 77B      C16    C2     O1      109.470    3.000
 77B      C2     C16    O2      120.500    3.000
 77B      C2     C16    N3      116.500    3.000
 77B      O2     C16    N3      123.000    3.000
 77B      C16    N3     HN3     120.000    3.000
 77B      C16    N3     C17     121.500    3.000
 77B      HN3    N3     C17     118.500    3.000
 77B      N3     C17    H171    109.470    3.000
 77B      N3     C17    H172    109.470    3.000
 77B      N3     C17    C18     109.500    3.000
 77B      H171   C17    H172    107.900    3.000
 77B      H171   C17    C18     109.470    3.000
 77B      H172   C17    C18     109.470    3.000
 77B      C17    C18    C19     120.000    3.000
 77B      C17    C18    C23     120.000    3.000
 77B      C19    C18    C23     120.000    3.000
 77B      C18    C19    H19     120.000    3.000
 77B      C18    C19    C20     120.000    3.000
 77B      H19    C19    C20     120.000    3.000
 77B      C18    C23    H23     120.000    3.000
 77B      C18    C23    C22     120.000    3.000
 77B      H23    C23    C22     120.000    3.000
 77B      C23    C22    H22     120.000    3.000
 77B      C23    C22    C21     120.000    3.000
 77B      H22    C22    C21     120.000    3.000
 77B      C22    C21    H21     120.000    3.000
 77B      C22    C21    C20     120.000    3.000
 77B      H21    C21    C20     120.000    3.000
 77B      C21    C20    H20     120.000    3.000
 77B      C21    C20    C19     120.000    3.000
 77B      H20    C20    C19     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
 77B      var_1    O6     C8     O7     C9         0.010   20.000   1
 77B      var_2    C8     O7     C9     C10     -179.989   20.000   1
 77B      var_3    O7     C9     C10    C15      -90.312   20.000   2
 77B      CONST_1  C9     C10    C11    C12      180.000    0.000   0
 77B      CONST_2  C10    C11    C12    C13        0.000    0.000   0
 77B      CONST_3  C11    C12    C13    C14        0.000    0.000   0
 77B      CONST_4  C9     C10    C15    C14      180.000    0.000   0
 77B      CONST_5  C10    C15    C14    C13        0.000    0.000   0
 77B      CONST_6  C15    C14    C13    C12        0.000    0.000   0
 77B      var_4    O6     C8     C7     C30      104.917   20.000   3
 77B      var_5    C8     C7     C30    C29     -150.000   20.000   3
 77B      var_6    C7     C30    C29    C28       30.000   20.000   3
 77B      var_7    C30    C29    C28    N2       -30.000   20.000   3
 77B      var_8    C29    C28    N2     C6      -150.000   20.000   1
 77B      var_9    C28    N2     C7     C8       120.000   20.000   3
 77B      CONST_7  C28    N2     C6     C5         0.000    0.000   0
 77B      var_10   N2     C6     C5     N1       174.122   20.000   3
 77B      var_11   C6     C5     C24    C26      -68.045   20.000   3
 77B      var_12   C5     C24    C25    H251    -173.815   20.000   3
 77B      var_13   C5     C24    C26    C27       68.573   20.000   3
 77B      var_14   C24    C26    C27    H271      38.694   20.000   3
 77B      var_15   C6     C5     N1     C4      -145.841   20.000   3
 77B      CONST_8  C5     N1     C4     C3       180.000    0.000   0
 77B      var_16   N1     C4     C3     C2       -66.341   20.000   3
 77B      var_17   C4     C3     O1     C2       106.910   20.000   1
 77B      var_18   C4     C3     C2     C16      146.317   20.000   3
 77B      var_19   C3     C2     C16    N3       -67.641   20.000   3
 77B      CONST_9  C2     C16    N3     C17      180.000    0.000   0
 77B      var_20   C16    N3     C17    C18     -179.999   20.000   3
 77B      var_21   N3     C17    C18    C23      -90.224   20.000   2
 77B      CONST_10 C17    C18    C19    C20      180.000    0.000   0
 77B      CONST_11 C17    C18    C23    C22      180.000    0.000   0
 77B      CONST_12 C18    C23    C22    C21        0.000    0.000   0
 77B      CONST_13 C23    C22    C21    C20        0.000    0.000   0
 77B      CONST_14 C22    C21    C20    C19        0.000    0.000   0
 77B      CONST_15 C21    C20    C19    C18        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
 77B      chir_01  C2     C16    O1     C3        negativ
 77B      chir_02  C3     C2     O1     C4        positiv
 77B      chir_03  C5     N1     C6     C24       positiv
 77B      chir_04  C24    C5     C26    C25       positiv
 77B      chir_05  C7     N2     C8     C30       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
 77B      plan-1    C14       0.020
 77B      plan-1    C13       0.020
 77B      plan-1    C15       0.020
 77B      plan-1    H14       0.020
 77B      plan-1    C12       0.020
 77B      plan-1    C11       0.020
 77B      plan-1    C10       0.020
 77B      plan-1    H13       0.020
 77B      plan-1    H12       0.020
 77B      plan-1    H11       0.020
 77B      plan-1    C9        0.020
 77B      plan-1    H15       0.020
 77B      plan-2    C20       0.020
 77B      plan-2    C19       0.020
 77B      plan-2    C21       0.020
 77B      plan-2    H20       0.020
 77B      plan-2    C18       0.020
 77B      plan-2    C23       0.020
 77B      plan-2    C22       0.020
 77B      plan-2    H19       0.020
 77B      plan-2    C17       0.020
 77B      plan-2    H23       0.020
 77B      plan-2    H22       0.020
 77B      plan-2    H21       0.020
 77B      plan-3    N3        0.020
 77B      plan-3    C17       0.020
 77B      plan-3    C16       0.020
 77B      plan-3    HN3       0.020
 77B      plan-4    C16       0.020
 77B      plan-4    N3        0.020
 77B      plan-4    C2        0.020
 77B      plan-4    O2        0.020
 77B      plan-4    HN3       0.020
 77B      plan-5    C4        0.020
 77B      plan-5    C3        0.020
 77B      plan-5    O4        0.020
 77B      plan-5    N1        0.020
 77B      plan-5    HN1       0.020
 77B      plan-6    N1        0.020
 77B      plan-6    C4        0.020
 77B      plan-6    C5        0.020
 77B      plan-6    HN1       0.020
 77B      plan-7    C6        0.020
 77B      plan-7    C5        0.020
 77B      plan-7    O5        0.020
 77B      plan-7    N2        0.020
 77B      plan-8    N2        0.020
 77B      plan-8    C6        0.020
 77B      plan-8    C7        0.020
 77B      plan-8    C28       0.020
 77B      plan-9    C8        0.020
 77B      plan-9    C7        0.020
 77B      plan-9    O7        0.020
 77B      plan-9    O6        0.020
# ------------------------------------------------------