File: XIG.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 (527 lines) | stat: -rw-r--r-- 24,580 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
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
XIG      XIG '.                                   ' non-polymer        69  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XIG
#
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
 XIG           O41    O    OC       -0.500      0.000    0.000    0.000
 XIG           C39    C    C         0.000     -0.477    0.425    1.075
 XIG           O40    O    OC       -0.500      0.159    1.259    1.757
 XIG           C33    C    CR6       0.000     -1.795   -0.062    1.543
 XIG           C29    C    CR6       0.000     -2.398    0.517    2.675
 XIG           C30    C    C         0.000     -1.713    1.610    3.399
 XIG           O32    O    OC       -0.500     -1.358    2.642    2.787
 XIG           O31    O    OC       -0.500     -1.488    1.503    4.625
 XIG           C28    C    CR16      0.000     -3.638    0.060    3.113
 XIG           H28    H    H         0.000     -4.101    0.505    3.985
 XIG           C34    C    CR16      0.000     -2.440   -1.090    0.861
 XIG           H34    H    H         0.000     -1.979   -1.533   -0.014
 XIG           C35    C    CR6       0.000     -3.677   -1.550    1.302
 XIG           C36    C    C         0.000     -4.360   -2.647    0.581
 XIG           O38    O    OC       -0.500     -5.520   -2.985    0.908
 XIG           O37    O    OC       -0.500     -3.778   -3.236   -0.357
 XIG           C27    C    CR6       0.000     -4.282   -0.968    2.431
 XIG           C25    C    C         0.000     -5.601   -1.454    2.898
 XIG           O26    O    O         0.000     -5.723   -2.596    3.293
 XIG           N14    N    N         0.000     -6.666   -0.628    2.884
 XIG           C15    C    CH1       0.000     -7.991   -1.135    3.250
 XIG           H15    H    H         0.000     -8.734   -0.337    3.118
 XIG           C24    C    CR6       0.000     -7.976   -1.567    4.693
 XIG           C23    C    CR16      0.000     -7.325   -0.748    5.606
 XIG           H23    H    H         0.000     -6.848    0.162    5.266
 XIG           C22    C    CR16      0.000     -7.282   -1.084    6.944
 XIG           H22    H    H         0.000     -6.771   -0.441    7.650
 XIG           C21    C    CR16      0.000     -7.893   -2.245    7.379
 XIG           H21    H    H         0.000     -7.863   -2.514    8.428
 XIG           C20    C    CR16      0.000     -8.540   -3.060    6.473
 XIG           H20    H    H         0.000     -9.018   -3.969    6.816
 XIG           C19    C    CR6       0.000     -8.583   -2.725    5.127
 XIG           C18    C    CH2       0.000     -9.301   -3.662    4.192
 XIG           H18    H    H         0.000    -10.225   -3.996    4.669
 XIG           H18A   H    H         0.000     -8.661   -4.525    3.997
 XIG           C17    C    CH2       0.000     -9.630   -2.961    2.876
 XIG           H17    H    H         0.000    -10.388   -2.193    3.042
 XIG           H17A   H    H         0.000    -10.001   -3.687    2.150
 XIG           C16    C    CH2       0.000     -8.348   -2.310    2.342
 XIG           H16A   H    H         0.000     -8.509   -1.949    1.324
 XIG           H16    H    H         0.000     -7.531   -3.035    2.345
 XIG           C13    C    CH2       0.000     -6.500    0.777    2.504
 XIG           H13    H    H         0.000     -5.498    1.112    2.780
 XIG           H13A   H    H         0.000     -7.242    1.385    3.026
 XIG           C12    C    CR6       0.000     -6.687    0.921    1.016
 XIG           C11    C    CR16      0.000     -7.947    1.170    0.501
 XIG           H11    H    H         0.000     -8.795    1.262    1.168
 XIG           C10    C    CR16      0.000     -8.125    1.302   -0.861
 XIG           H10    H    H         0.000     -9.112    1.497   -1.262
 XIG           C42    C    CR16      0.000     -5.600    0.801    0.170
 XIG           H42    H    H         0.000     -4.615    0.609    0.578
 XIG           C43    C    CR16      0.000     -5.767    0.927   -1.195
 XIG           H43    H    H         0.000     -4.916    0.826   -1.857
 XIG           C9     C    CR6       0.000     -7.033    1.184   -1.719
 XIG           C6     C    CR6       0.000     -7.217    1.325   -3.184
 XIG           C5     C    CR16      0.000     -6.124    1.206   -4.040
 XIG           H5     H    H         0.000     -5.138    1.011   -3.637
 XIG           C4     C    CR16      0.000     -6.300    1.337   -5.402
 XIG           H4     H    H         0.000     -5.451    1.245   -6.068
 XIG           C7     C    CR16      0.000     -8.485    1.576   -3.706
 XIG           H7     H    H         0.000     -9.337    1.664   -3.043
 XIG           C8     C    CR16      0.000     -8.653    1.712   -5.069
 XIG           H8     H    H         0.000     -9.635    1.916   -5.475
 XIG           C3     C    CR6       0.000     -7.563    1.587   -5.919
 XIG           O2     O    O2        0.000     -7.733    1.716   -7.262
 XIG           C1     C    CH3       0.000     -6.569    1.577   -8.079
 XIG           H1B    H    H         0.000     -6.835    1.697   -9.097
 XIG           H1A    H    H         0.000     -5.858    2.314   -7.811
 XIG           H1     H    H         0.000     -6.149    0.615   -7.936
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
 XIG      O41    n/a    C39    START
 XIG      C39    O41    C33    .
 XIG      O40    C39    .      .
 XIG      C33    C39    C34    .
 XIG      C29    C33    C28    .
 XIG      C30    C29    O31    .
 XIG      O32    C30    .      .
 XIG      O31    C30    .      .
 XIG      C28    C29    H28    .
 XIG      H28    C28    .      .
 XIG      C34    C33    C35    .
 XIG      H34    C34    .      .
 XIG      C35    C34    C27    .
 XIG      C36    C35    O37    .
 XIG      O38    C36    .      .
 XIG      O37    C36    .      .
 XIG      C27    C35    C25    .
 XIG      C25    C27    N14    .
 XIG      O26    C25    .      .
 XIG      N14    C25    C13    .
 XIG      C15    N14    C24    .
 XIG      H15    C15    .      .
 XIG      C24    C15    C19    .
 XIG      C23    C24    C22    .
 XIG      H23    C23    .      .
 XIG      C22    C23    C21    .
 XIG      H22    C22    .      .
 XIG      C21    C22    C20    .
 XIG      H21    C21    .      .
 XIG      C20    C21    H20    .
 XIG      H20    C20    .      .
 XIG      C19    C24    C18    .
 XIG      C18    C19    C17    .
 XIG      H18    C18    .      .
 XIG      H18A   C18    .      .
 XIG      C17    C18    C16    .
 XIG      H17    C17    .      .
 XIG      H17A   C17    .      .
 XIG      C16    C17    H16    .
 XIG      H16A   C16    .      .
 XIG      H16    C16    .      .
 XIG      C13    N14    C12    .
 XIG      H13    C13    .      .
 XIG      H13A   C13    .      .
 XIG      C12    C13    C42    .
 XIG      C11    C12    C10    .
 XIG      H11    C11    .      .
 XIG      C10    C11    H10    .
 XIG      H10    C10    .      .
 XIG      C42    C12    C43    .
 XIG      H42    C42    .      .
 XIG      C43    C42    C9     .
 XIG      H43    C43    .      .
 XIG      C9     C43    C6     .
 XIG      C6     C9     C7     .
 XIG      C5     C6     C4     .
 XIG      H5     C5     .      .
 XIG      C4     C5     H4     .
 XIG      H4     C4     .      .
 XIG      C7     C6     C8     .
 XIG      H7     C7     .      .
 XIG      C8     C7     C3     .
 XIG      H8     C8     .      .
 XIG      C3     C8     O2     .
 XIG      O2     C3     C1     .
 XIG      C1     O2     H1     .
 XIG      H1B    C1     .      .
 XIG      H1A    C1     .      .
 XIG      H1     C1     .      END
 XIG      C3     C4     .    ADD
 XIG      C9     C10    .    ADD
 XIG      C15    C16    .    ADD
 XIG      C19    C20    .    ADD
 XIG      C27    C28    .    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
 XIG      H1A    C1        single      1.059    0.020
 XIG      C1     O2        single      1.426    0.020
 XIG      H1     C1        single      1.059    0.020
 XIG      H1B    C1        single      1.059    0.020
 XIG      O2     C3        single      1.370    0.020
 XIG      C3     C4        double      1.390    0.020
 XIG      C3     C8        single      1.390    0.020
 XIG      C4     C5        single      1.390    0.020
 XIG      H4     C4        single      1.083    0.020
 XIG      H5     C5        single      1.083    0.020
 XIG      C5     C6        double      1.390    0.020
 XIG      C6     C9        single      1.487    0.020
 XIG      C7     C6        single      1.390    0.020
 XIG      H7     C7        single      1.083    0.020
 XIG      C8     C7        double      1.390    0.020
 XIG      H8     C8        single      1.083    0.020
 XIG      C9     C43       double      1.390    0.020
 XIG      C9     C10       single      1.390    0.020
 XIG      C10    C11       double      1.390    0.020
 XIG      H10    C10       single      1.083    0.020
 XIG      C11    C12       single      1.390    0.020
 XIG      H11    C11       single      1.083    0.020
 XIG      C12    C13       single      1.511    0.020
 XIG      C42    C12       double      1.390    0.020
 XIG      H13    C13       single      1.092    0.020
 XIG      H13A   C13       single      1.092    0.020
 XIG      C13    N14       single      1.455    0.020
 XIG      C15    N14       single      1.455    0.020
 XIG      N14    C25       single      1.330    0.020
 XIG      C24    C15       single      1.480    0.020
 XIG      C15    C16       single      1.524    0.020
 XIG      H15    C15       single      1.099    0.020
 XIG      C16    C17       single      1.524    0.020
 XIG      H16    C16       single      1.092    0.020
 XIG      H16A   C16       single      1.092    0.020
 XIG      C17    C18       single      1.524    0.020
 XIG      H17    C17       single      1.092    0.020
 XIG      H17A   C17       single      1.092    0.020
 XIG      H18A   C18       single      1.092    0.020
 XIG      H18    C18       single      1.092    0.020
 XIG      C18    C19       single      1.511    0.020
 XIG      C19    C20       double      1.390    0.020
 XIG      C19    C24       single      1.487    0.020
 XIG      H20    C20       single      1.083    0.020
 XIG      C20    C21       single      1.390    0.020
 XIG      H21    C21       single      1.083    0.020
 XIG      C21    C22       double      1.390    0.020
 XIG      H22    C22       single      1.083    0.020
 XIG      C22    C23       single      1.390    0.020
 XIG      C23    C24       double      1.390    0.020
 XIG      H23    C23       single      1.083    0.020
 XIG      O26    C25       double      1.220    0.020
 XIG      C25    C27       single      1.500    0.020
 XIG      C27    C28       double      1.390    0.020
 XIG      C27    C35       single      1.487    0.020
 XIG      H28    C28       single      1.083    0.020
 XIG      C28    C29       single      1.390    0.020
 XIG      C30    C29       single      1.500    0.020
 XIG      C29    C33       double      1.487    0.020
 XIG      O32    C30       deloc       1.250    0.020
 XIG      O31    C30       deloc       1.250    0.020
 XIG      C34    C33       single      1.390    0.020
 XIG      C33    C39       single      1.500    0.020
 XIG      C35    C34       double      1.390    0.020
 XIG      H34    C34       single      1.083    0.020
 XIG      C36    C35       single      1.500    0.020
 XIG      O38    C36       deloc       1.250    0.020
 XIG      O37    C36       deloc       1.250    0.020
 XIG      O40    C39       deloc       1.250    0.020
 XIG      C39    O41       deloc       1.250    0.020
 XIG      H42    C42       single      1.083    0.020
 XIG      C43    C42       single      1.390    0.020
 XIG      H43    C43       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
 XIG      O41    C39    O40     123.000    3.000
 XIG      O41    C39    C33     120.000    3.000
 XIG      O40    C39    C33     120.000    3.000
 XIG      C39    C33    C29     120.000    3.000
 XIG      C39    C33    C34     120.000    3.000
 XIG      C29    C33    C34     120.000    3.000
 XIG      C33    C29    C30     120.000    3.000
 XIG      C33    C29    C28     120.000    3.000
 XIG      C30    C29    C28     120.000    3.000
 XIG      C29    C30    O32     120.000    3.000
 XIG      C29    C30    O31     120.000    3.000
 XIG      O32    C30    O31     123.000    3.000
 XIG      C29    C28    H28     120.000    3.000
 XIG      C29    C28    C27     120.000    3.000
 XIG      H28    C28    C27     120.000    3.000
 XIG      C33    C34    H34     120.000    3.000
 XIG      C33    C34    C35     120.000    3.000
 XIG      H34    C34    C35     120.000    3.000
 XIG      C34    C35    C36     120.000    3.000
 XIG      C34    C35    C27     120.000    3.000
 XIG      C36    C35    C27     120.000    3.000
 XIG      C35    C36    O38     120.000    3.000
 XIG      C35    C36    O37     120.000    3.000
 XIG      O38    C36    O37     123.000    3.000
 XIG      C35    C27    C25     120.000    3.000
 XIG      C35    C27    C28     120.000    3.000
 XIG      C25    C27    C28     120.000    3.000
 XIG      C27    C25    O26     120.500    3.000
 XIG      C27    C25    N14     120.000    3.000
 XIG      O26    C25    N14     123.000    3.000
 XIG      C25    N14    C15     121.000    3.000
 XIG      C25    N14    C13     127.000    3.000
 XIG      C15    N14    C13     112.000    3.000
 XIG      N14    C15    H15     109.470    3.000
 XIG      N14    C15    C24     109.500    3.000
 XIG      N14    C15    C16     105.000    3.000
 XIG      H15    C15    C24     109.470    3.000
 XIG      H15    C15    C16     108.340    3.000
 XIG      C24    C15    C16     109.470    3.000
 XIG      C15    C24    C23     120.000    3.000
 XIG      C15    C24    C19     120.000    3.000
 XIG      C23    C24    C19     120.000    3.000
 XIG      C24    C23    H23     120.000    3.000
 XIG      C24    C23    C22     120.000    3.000
 XIG      H23    C23    C22     120.000    3.000
 XIG      C23    C22    H22     120.000    3.000
 XIG      C23    C22    C21     120.000    3.000
 XIG      H22    C22    C21     120.000    3.000
 XIG      C22    C21    H21     120.000    3.000
 XIG      C22    C21    C20     120.000    3.000
 XIG      H21    C21    C20     120.000    3.000
 XIG      C21    C20    H20     120.000    3.000
 XIG      C21    C20    C19     120.000    3.000
 XIG      H20    C20    C19     120.000    3.000
 XIG      C24    C19    C18     120.000    3.000
 XIG      C24    C19    C20     120.000    3.000
 XIG      C18    C19    C20     120.000    3.000
 XIG      C19    C18    H18     109.470    3.000
 XIG      C19    C18    H18A    109.470    3.000
 XIG      C19    C18    C17     109.470    3.000
 XIG      H18    C18    H18A    107.900    3.000
 XIG      H18    C18    C17     109.470    3.000
 XIG      H18A   C18    C17     109.470    3.000
 XIG      C18    C17    H17     109.470    3.000
 XIG      C18    C17    H17A    109.470    3.000
 XIG      C18    C17    C16     111.000    3.000
 XIG      H17    C17    H17A    107.900    3.000
 XIG      H17    C17    C16     109.470    3.000
 XIG      H17A   C17    C16     109.470    3.000
 XIG      C17    C16    H16A    109.470    3.000
 XIG      C17    C16    H16     109.470    3.000
 XIG      C17    C16    C15     111.000    3.000
 XIG      H16A   C16    H16     107.900    3.000
 XIG      H16A   C16    C15     109.470    3.000
 XIG      H16    C16    C15     109.470    3.000
 XIG      N14    C13    H13     109.470    3.000
 XIG      N14    C13    H13A    109.470    3.000
 XIG      N14    C13    C12     109.470    3.000
 XIG      H13    C13    H13A    107.900    3.000
 XIG      H13    C13    C12     109.470    3.000
 XIG      H13A   C13    C12     109.470    3.000
 XIG      C13    C12    C11     120.000    3.000
 XIG      C13    C12    C42     120.000    3.000
 XIG      C11    C12    C42     120.000    3.000
 XIG      C12    C11    H11     120.000    3.000
 XIG      C12    C11    C10     120.000    3.000
 XIG      H11    C11    C10     120.000    3.000
 XIG      C11    C10    H10     120.000    3.000
 XIG      C11    C10    C9      120.000    3.000
 XIG      H10    C10    C9      120.000    3.000
 XIG      C12    C42    H42     120.000    3.000
 XIG      C12    C42    C43     120.000    3.000
 XIG      H42    C42    C43     120.000    3.000
 XIG      C42    C43    H43     120.000    3.000
 XIG      C42    C43    C9      120.000    3.000
 XIG      H43    C43    C9      120.000    3.000
 XIG      C43    C9     C6      120.000    3.000
 XIG      C43    C9     C10     120.000    3.000
 XIG      C6     C9     C10     120.000    3.000
 XIG      C9     C6     C5      120.000    3.000
 XIG      C9     C6     C7      120.000    3.000
 XIG      C5     C6     C7      120.000    3.000
 XIG      C6     C5     H5      120.000    3.000
 XIG      C6     C5     C4      120.000    3.000
 XIG      H5     C5     C4      120.000    3.000
 XIG      C5     C4     H4      120.000    3.000
 XIG      C5     C4     C3      120.000    3.000
 XIG      H4     C4     C3      120.000    3.000
 XIG      C6     C7     H7      120.000    3.000
 XIG      C6     C7     C8      120.000    3.000
 XIG      H7     C7     C8      120.000    3.000
 XIG      C7     C8     H8      120.000    3.000
 XIG      C7     C8     C3      120.000    3.000
 XIG      H8     C8     C3      120.000    3.000
 XIG      C8     C3     O2      120.000    3.000
 XIG      C8     C3     C4      120.000    3.000
 XIG      O2     C3     C4      120.000    3.000
 XIG      C3     O2     C1      120.000    3.000
 XIG      O2     C1     H1B     109.470    3.000
 XIG      O2     C1     H1A     109.470    3.000
 XIG      O2     C1     H1      109.470    3.000
 XIG      H1B    C1     H1A     109.470    3.000
 XIG      H1B    C1     H1      109.470    3.000
 XIG      H1A    C1     H1      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
 XIG      var_1    O41    C39    C33    C34        6.615   20.000   1
 XIG      CONST_1  C39    C33    C29    C28      180.000    0.000   0
 XIG      var_2    C33    C29    C30    O31     -124.674   20.000   1
 XIG      CONST_2  C33    C29    C28    C27        0.000    0.000   0
 XIG      CONST_3  C39    C33    C34    C35      180.000    0.000   0
 XIG      CONST_4  C33    C34    C35    C27        0.000    0.000   0
 XIG      var_3    C34    C35    C36    O37        5.969   20.000   1
 XIG      CONST_5  C34    C35    C27    C25      180.000    0.000   0
 XIG      CONST_6  C35    C27    C28    C29        0.000    0.000   0
 XIG      var_4    C35    C27    C25    N14     -116.560   20.000   1
 XIG      CONST_7  C27    C25    N14    C13        0.000    0.000   0
 XIG      var_5    C25    N14    C15    C24       64.063   20.000   3
 XIG      var_6    N14    C15    C16    C17      180.000   20.000   3
 XIG      var_7    N14    C15    C24    C19     -150.000   20.000   1
 XIG      CONST_8  C15    C24    C23    C22      180.000    0.000   0
 XIG      CONST_9  C24    C23    C22    C21        0.000    0.000   0
 XIG      CONST_10 C23    C22    C21    C20        0.000    0.000   0
 XIG      CONST_11 C22    C21    C20    C19        0.000    0.000   0
 XIG      CONST_12 C15    C24    C19    C18        0.000    0.000   0
 XIG      CONST_13 C24    C19    C20    C21        0.000    0.000   0
 XIG      var_8    C24    C19    C18    C17      -30.000   20.000   2
 XIG      var_9    C19    C18    C17    C16       60.000   20.000   3
 XIG      var_10   C18    C17    C16    C15      -60.000   20.000   3
 XIG      var_11   C25    N14    C13    C12       90.003   20.000   1
 XIG      var_12   N14    C13    C12    C42      -89.929   20.000   2
 XIG      CONST_14 C13    C12    C11    C10      180.000    0.000   0
 XIG      CONST_15 C12    C11    C10    C9         0.000    0.000   0
 XIG      CONST_16 C13    C12    C42    C43      180.000    0.000   0
 XIG      CONST_17 C12    C42    C43    C9         0.000    0.000   0
 XIG      CONST_18 C42    C43    C9     C6       180.000    0.000   0
 XIG      CONST_19 C43    C9     C10    C11        0.000    0.000   0
 XIG      CONST_20 C43    C9     C6     C7       180.000    0.000   0
 XIG      CONST_21 C9     C6     C5     C4       180.000    0.000   0
 XIG      CONST_22 C6     C5     C4     C3         0.000    0.000   0
 XIG      CONST_23 C9     C6     C7     C8       180.000    0.000   0
 XIG      CONST_24 C6     C7     C8     C3         0.000    0.000   0
 XIG      CONST_25 C7     C8     C3     O2       180.000    0.000   0
 XIG      CONST_26 C8     C3     C4     C5         0.000    0.000   0
 XIG      var_13   C8     C3     O2     C1       179.970   20.000   1
 XIG      var_14   C3     O2     C1     H1        59.914   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
 XIG      chir_01  C15    N14    C16    C24       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
 XIG      plan-1    C3        0.020
 XIG      plan-1    O2        0.020
 XIG      plan-1    C4        0.020
 XIG      plan-1    C8        0.020
 XIG      plan-1    C5        0.020
 XIG      plan-1    C6        0.020
 XIG      plan-1    C7        0.020
 XIG      plan-1    H4        0.020
 XIG      plan-1    H5        0.020
 XIG      plan-1    C9        0.020
 XIG      plan-1    H7        0.020
 XIG      plan-1    H8        0.020
 XIG      plan-2    C9        0.020
 XIG      plan-2    C6        0.020
 XIG      plan-2    C10       0.020
 XIG      plan-2    C43       0.020
 XIG      plan-2    C11       0.020
 XIG      plan-2    C12       0.020
 XIG      plan-2    C42       0.020
 XIG      plan-2    H10       0.020
 XIG      plan-2    H11       0.020
 XIG      plan-2    C13       0.020
 XIG      plan-2    H42       0.020
 XIG      plan-2    H43       0.020
 XIG      plan-3    N14       0.020
 XIG      plan-3    C13       0.020
 XIG      plan-3    C15       0.020
 XIG      plan-3    C25       0.020
 XIG      plan-4    C19       0.020
 XIG      plan-4    C18       0.020
 XIG      plan-4    C20       0.020
 XIG      plan-4    C24       0.020
 XIG      plan-4    C21       0.020
 XIG      plan-4    C22       0.020
 XIG      plan-4    C23       0.020
 XIG      plan-4    H20       0.020
 XIG      plan-4    H21       0.020
 XIG      plan-4    H22       0.020
 XIG      plan-4    H23       0.020
 XIG      plan-4    C15       0.020
 XIG      plan-5    C25       0.020
 XIG      plan-5    N14       0.020
 XIG      plan-5    O26       0.020
 XIG      plan-5    C27       0.020
 XIG      plan-6    C27       0.020
 XIG      plan-6    C25       0.020
 XIG      plan-6    C28       0.020
 XIG      plan-6    C35       0.020
 XIG      plan-6    C29       0.020
 XIG      plan-6    C33       0.020
 XIG      plan-6    C34       0.020
 XIG      plan-6    H28       0.020
 XIG      plan-6    C30       0.020
 XIG      plan-6    C39       0.020
 XIG      plan-6    H34       0.020
 XIG      plan-6    C36       0.020
 XIG      plan-7    C30       0.020
 XIG      plan-7    C29       0.020
 XIG      plan-7    O31       0.020
 XIG      plan-7    O32       0.020
 XIG      plan-8    C36       0.020
 XIG      plan-8    C35       0.020
 XIG      plan-8    O37       0.020
 XIG      plan-8    O38       0.020
 XIG      plan-9    C39       0.020
 XIG      plan-9    C33       0.020
 XIG      plan-9    O40       0.020
 XIG      plan-9    O41       0.020
# ------------------------------------------------------