1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
|
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
CXT CXT 'CARBOXYATRACTYLOSIDE ' non-polymer 95 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXT
#
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
CXT O25 O OC -0.500 0.000 0.000 0.000
CXT C38 C C 0.000 -0.824 0.715 0.613
CXT O24 O OC -0.500 -0.553 1.911 0.859
CXT C24 C CT 0.000 -2.160 0.126 1.061
CXT C37 C C 0.000 -2.229 0.295 2.556
CXT O23 O OC -0.500 -2.312 -0.711 3.295
CXT O22 O OC -0.500 -2.203 1.440 3.058
CXT C25 C CH1 0.000 -2.203 -1.321 0.629
CXT H25 H H 0.000 -1.876 -1.327 -0.420
CXT C30 C CT 0.000 -3.581 -1.976 0.634
CXT C39 C CH3 0.000 -4.163 -2.118 2.036
CXT H393 H H 0.000 -3.469 -2.622 2.657
CXT H392 H H 0.000 -4.360 -1.157 2.435
CXT H391 H H 0.000 -5.063 -2.672 1.990
CXT C29 C CH1 0.000 -3.476 -3.339 -0.042
CXT H29 H H 0.000 -3.234 -3.111 -1.089
CXT C31 C CH2 0.000 -4.793 -4.089 -0.108
CXT H311 H H 0.000 -4.815 -4.597 -1.074
CXT H312 H H 0.000 -5.583 -3.335 -0.077
CXT C32 C CH2 0.000 -5.012 -5.101 1.004
CXT H321 H H 0.000 -5.834 -5.760 0.716
CXT H322 H H 0.000 -5.281 -4.562 1.915
CXT C33 C CH1 0.000 -3.750 -5.935 1.254
CXT H33 H H 0.000 -3.924 -6.755 1.965
CXT C34 C CH2 0.000 -2.668 -4.938 1.753
CXT H342 H H 0.000 -1.770 -5.421 2.143
CXT H341 H H 0.000 -3.038 -4.215 2.483
CXT C36 C C 0.000 -3.209 -6.428 -0.079
CXT C40 C C2 0.000 -3.538 -7.541 -0.689
CXT H402 H H 0.000 -4.259 -8.202 -0.243
CXT H401 H H 0.000 -3.084 -7.788 -1.632
CXT C35 C CH1 0.000 -2.214 -5.390 -0.567
CXT H35 H H 0.000 -2.474 -5.058 -1.582
CXT O21 O OH1 0.000 -0.888 -5.915 -0.540
CXT H21 H H 0.000 -0.820 -6.649 -1.166
CXT C28 C CT 0.000 -2.331 -4.211 0.434
CXT C27 C CH2 0.000 -1.010 -3.482 0.558
CXT H271 H H 0.000 -0.642 -3.229 -0.438
CXT H272 H H 0.000 -0.286 -4.130 1.058
CXT C26 C CH2 0.000 -1.201 -2.196 1.379
CXT H262 H H 0.000 -0.254 -1.662 1.479
CXT H261 H H 0.000 -1.592 -2.430 2.371
CXT C21 C CH2 0.000 -4.529 -1.096 -0.200
CXT H212 H H 0.000 -5.523 -1.547 -0.213
CXT H211 H H 0.000 -4.150 -1.022 -1.221
CXT C23 C CH2 0.000 -3.242 0.969 0.389
CXT H231 H H 0.000 -2.939 1.139 -0.646
CXT H232 H H 0.000 -3.294 1.926 0.914
CXT C22 C CH1 0.000 -4.609 0.299 0.416
CXT H22 H H 0.000 -4.966 0.226 1.453
CXT O2 O O2 0.000 -5.527 1.088 -0.358
CXT C1 C CH1 0.000 -6.113 2.036 0.537
CXT H1 H H 0.000 -6.485 1.514 1.429
CXT O1 O O2 0.000 -5.128 2.994 0.923
CXT C5 C CH1 0.000 -4.545 3.517 -0.269
CXT H5 H H 0.000 -4.201 2.687 -0.903
CXT C6 C CH2 0.000 -3.355 4.406 0.094
CXT H61 H H 0.000 -3.679 5.179 0.795
CXT H62 H H 0.000 -2.963 4.877 -0.810
CXT O12 O OH1 0.000 -2.334 3.611 0.700
CXT H121 H H 0.000 -1.582 4.173 0.930
CXT C4 C CH1 0.000 -5.581 4.345 -1.034
CXT H4 H H 0.000 -5.943 5.162 -0.394
CXT O5 O O2 0.000 -4.984 4.888 -2.212
CXT S2 S ST 0.000 -5.366 6.361 -2.260
CXT O11 O OS 0.000 -6.731 6.417 -1.865
CXT O10 O OH1 0.000 -4.588 7.069 -1.160
CXT H10 H H 0.000 -4.713 8.005 -1.051
CXT O9 O OS 0.000 -4.843 6.857 -3.484
CXT C3 C CH1 0.000 -6.756 3.439 -1.423
CXT H3 H H 0.000 -6.417 2.686 -2.147
CXT O4 O O2 0.000 -7.796 4.229 -2.006
CXT S1 S ST 0.000 -8.167 3.562 -3.323
CXT O7 O OS 0.000 -9.152 4.399 -3.914
CXT O8 O OS 0.000 -6.937 3.188 -3.926
CXT O6 O OH1 0.000 -8.879 2.259 -2.989
CXT H6 H H 0.000 -9.180 1.714 -3.707
CXT C2 C CH1 0.000 -7.277 2.742 -0.161
CXT H2 H H 0.000 -7.686 3.503 0.518
CXT O3 O O2 -0.500 -8.355 1.746 -0.470
CXT C7 C C 0.000 -9.279 1.473 0.328
CXT O13 O O -0.500 -9.332 2.040 1.442
CXT C8 C CH2 0.000 -10.328 0.460 -0.052
CXT H8C1 H H 0.000 -9.850 -0.503 -0.245
CXT H8C2 H H 0.000 -10.846 0.794 -0.953
CXT C9 C CH1 0.000 -11.333 0.313 1.092
CXT H9 H H 0.000 -10.799 0.063 2.019
CXT C11 C CH3 0.000 -12.325 -0.804 0.758
CXT H113 H H 0.000 -11.802 -1.716 0.629
CXT H112 H H 0.000 -13.022 -0.907 1.550
CXT H111 H H 0.000 -12.841 -0.565 -0.135
CXT C10 C CH3 0.000 -12.091 1.628 1.278
CXT H103 H H 0.000 -12.788 1.527 2.070
CXT H102 H H 0.000 -11.406 2.402 1.510
CXT H101 H H 0.000 -12.606 1.871 0.385
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
CXT O25 n/a C38 START
CXT C38 O25 C24 .
CXT O24 C38 . .
CXT C24 C38 C23 .
CXT C37 C24 O22 .
CXT O23 C37 . .
CXT O22 C37 . .
CXT C25 C24 C30 .
CXT H25 C25 . .
CXT C30 C25 C21 .
CXT C39 C30 H391 .
CXT H393 C39 . .
CXT H392 C39 . .
CXT H391 C39 . .
CXT C29 C30 C31 .
CXT H29 C29 . .
CXT C31 C29 C32 .
CXT H311 C31 . .
CXT H312 C31 . .
CXT C32 C31 C33 .
CXT H321 C32 . .
CXT H322 C32 . .
CXT C33 C32 C36 .
CXT H33 C33 . .
CXT C34 C33 H341 .
CXT H342 C34 . .
CXT H341 C34 . .
CXT C36 C33 C35 .
CXT C40 C36 H401 .
CXT H402 C40 . .
CXT H401 C40 . .
CXT C35 C36 C28 .
CXT H35 C35 . .
CXT O21 C35 H21 .
CXT H21 O21 . .
CXT C28 C35 C27 .
CXT C27 C28 C26 .
CXT H271 C27 . .
CXT H272 C27 . .
CXT C26 C27 H261 .
CXT H262 C26 . .
CXT H261 C26 . .
CXT C21 C30 H211 .
CXT H212 C21 . .
CXT H211 C21 . .
CXT C23 C24 C22 .
CXT H231 C23 . .
CXT H232 C23 . .
CXT C22 C23 O2 .
CXT H22 C22 . .
CXT O2 C22 C1 .
CXT C1 O2 O1 .
CXT H1 C1 . .
CXT O1 C1 C5 .
CXT C5 O1 C4 .
CXT H5 C5 . .
CXT C6 C5 O12 .
CXT H61 C6 . .
CXT H62 C6 . .
CXT O12 C6 H121 .
CXT H121 O12 . .
CXT C4 C5 C3 .
CXT H4 C4 . .
CXT O5 C4 S2 .
CXT S2 O5 O9 .
CXT O11 S2 . .
CXT O10 S2 H10 .
CXT H10 O10 . .
CXT O9 S2 . .
CXT C3 C4 C2 .
CXT H3 C3 . .
CXT O4 C3 S1 .
CXT S1 O4 O6 .
CXT O7 S1 . .
CXT O8 S1 . .
CXT O6 S1 H6 .
CXT H6 O6 . .
CXT C2 C3 O3 .
CXT H2 C2 . .
CXT O3 C2 C7 .
CXT C7 O3 C8 .
CXT O13 C7 . .
CXT C8 C7 C9 .
CXT H8C1 C8 . .
CXT H8C2 C8 . .
CXT C9 C8 C10 .
CXT H9 C9 . .
CXT C11 C9 H111 .
CXT H113 C11 . .
CXT H112 C11 . .
CXT H111 C11 . .
CXT C10 C9 H101 .
CXT H103 C10 . .
CXT H102 C10 . .
CXT H101 C10 . END
CXT C1 C2 . ADD
CXT C21 C22 . ADD
CXT C25 C26 . ADD
CXT C28 C29 . ADD
CXT C28 C34 . 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
CXT C1 C2 single 1.524 0.020
CXT O1 C1 single 1.426 0.020
CXT C1 O2 single 1.426 0.020
CXT H1 C1 single 1.099 0.020
CXT C2 C3 single 1.524 0.020
CXT O3 C2 single 1.426 0.020
CXT H2 C2 single 1.099 0.020
CXT C3 C4 single 1.524 0.020
CXT O4 C3 single 1.426 0.020
CXT H3 C3 single 1.099 0.020
CXT C4 C5 single 1.524 0.020
CXT O5 C4 single 1.426 0.020
CXT H4 C4 single 1.099 0.020
CXT C6 C5 single 1.524 0.020
CXT C5 O1 single 1.426 0.020
CXT H5 C5 single 1.099 0.020
CXT O12 C6 single 1.432 0.020
CXT H61 C6 single 1.092 0.020
CXT H62 C6 single 1.092 0.020
CXT C8 C7 single 1.510 0.020
CXT C7 O3 deloc 1.454 0.020
CXT O13 C7 deloc 1.220 0.020
CXT C9 C8 single 1.524 0.020
CXT H8C1 C8 single 1.092 0.020
CXT H8C2 C8 single 1.092 0.020
CXT C10 C9 single 1.524 0.020
CXT C11 C9 single 1.524 0.020
CXT H9 C9 single 1.099 0.020
CXT H101 C10 single 1.059 0.020
CXT H102 C10 single 1.059 0.020
CXT H103 C10 single 1.059 0.020
CXT H111 C11 single 1.059 0.020
CXT H112 C11 single 1.059 0.020
CXT H113 C11 single 1.059 0.020
CXT O2 C22 single 1.426 0.020
CXT S1 O4 single 1.535 0.020
CXT O6 S1 single 1.635 0.020
CXT O7 S1 double 1.436 0.020
CXT O8 S1 double 1.436 0.020
CXT H6 O6 single 0.967 0.020
CXT S2 O5 single 1.535 0.020
CXT O9 S2 double 1.436 0.020
CXT O10 S2 single 1.635 0.020
CXT O11 S2 double 1.436 0.020
CXT H10 O10 single 0.967 0.020
CXT H121 O12 single 0.967 0.020
CXT C21 C22 single 1.524 0.020
CXT C21 C30 single 1.524 0.020
CXT H211 C21 single 1.092 0.020
CXT H212 C21 single 1.092 0.020
CXT C22 C23 single 1.524 0.020
CXT H22 C22 single 1.099 0.020
CXT C23 C24 single 1.524 0.020
CXT H231 C23 single 1.092 0.020
CXT H232 C23 single 1.092 0.020
CXT C25 C24 single 1.524 0.020
CXT C37 C24 single 1.507 0.020
CXT C24 C38 single 1.507 0.020
CXT C25 C26 single 1.524 0.020
CXT C30 C25 single 1.524 0.020
CXT H25 C25 single 1.099 0.020
CXT C26 C27 single 1.524 0.020
CXT H261 C26 single 1.092 0.020
CXT H262 C26 single 1.092 0.020
CXT C27 C28 single 1.524 0.020
CXT H271 C27 single 1.092 0.020
CXT H272 C27 single 1.092 0.020
CXT C28 C29 single 1.524 0.020
CXT C28 C34 single 1.524 0.020
CXT C28 C35 single 1.524 0.020
CXT C29 C30 single 1.524 0.020
CXT C31 C29 single 1.524 0.020
CXT H29 C29 single 1.099 0.020
CXT C39 C30 single 1.524 0.020
CXT C32 C31 single 1.524 0.020
CXT H311 C31 single 1.092 0.020
CXT H312 C31 single 1.092 0.020
CXT C33 C32 single 1.524 0.020
CXT H321 C32 single 1.092 0.020
CXT H322 C32 single 1.092 0.020
CXT C34 C33 single 1.524 0.020
CXT C36 C33 single 1.500 0.020
CXT H33 C33 single 1.099 0.020
CXT H341 C34 single 1.092 0.020
CXT H342 C34 single 1.092 0.020
CXT C35 C36 single 1.500 0.020
CXT O21 C35 single 1.432 0.020
CXT H35 C35 single 1.099 0.020
CXT C40 C36 double 1.320 0.020
CXT O22 C37 deloc 1.250 0.020
CXT O23 C37 deloc 1.250 0.020
CXT O24 C38 deloc 1.250 0.020
CXT C38 O25 deloc 1.250 0.020
CXT H391 C39 single 1.059 0.020
CXT H392 C39 single 1.059 0.020
CXT H393 C39 single 1.059 0.020
CXT H401 C40 single 1.077 0.020
CXT H402 C40 single 1.077 0.020
CXT H21 O21 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CXT O25 C38 O24 123.000 3.000
CXT O25 C38 C24 118.500 3.000
CXT O24 C38 C24 118.500 3.000
CXT C38 C24 C37 109.500 3.000
CXT C38 C24 C25 109.470 3.000
CXT C38 C24 C23 109.470 3.000
CXT C37 C24 C25 109.470 3.000
CXT C37 C24 C23 109.470 3.000
CXT C25 C24 C23 111.000 3.000
CXT C24 C37 O23 118.500 3.000
CXT C24 C37 O22 118.500 3.000
CXT O23 C37 O22 123.000 3.000
CXT C24 C25 H25 108.340 3.000
CXT C24 C25 C30 109.500 3.000
CXT C24 C25 C26 111.000 3.000
CXT H25 C25 C30 108.340 3.000
CXT H25 C25 C26 108.340 3.000
CXT C30 C25 C26 111.000 3.000
CXT C25 C30 C29 111.000 3.000
CXT C25 C30 C39 111.000 3.000
CXT C25 C30 C21 111.000 3.000
CXT C29 C30 C39 111.000 3.000
CXT C29 C30 C21 111.000 3.000
CXT C39 C30 C21 111.000 3.000
CXT C30 C29 H29 108.340 3.000
CXT C30 C29 C31 111.000 3.000
CXT C30 C29 C28 109.500 3.000
CXT H29 C29 C31 108.340 3.000
CXT H29 C29 C28 108.340 3.000
CXT C31 C29 C28 111.000 3.000
CXT C29 C31 H311 109.470 3.000
CXT C29 C31 H312 109.470 3.000
CXT C29 C31 C32 111.000 3.000
CXT H311 C31 H312 107.900 3.000
CXT H311 C31 C32 109.470 3.000
CXT H312 C31 C32 109.470 3.000
CXT C31 C32 H321 109.470 3.000
CXT C31 C32 H322 109.470 3.000
CXT C31 C32 C33 111.000 3.000
CXT H321 C32 H322 107.900 3.000
CXT H321 C32 C33 109.470 3.000
CXT H322 C32 C33 109.470 3.000
CXT C32 C33 H33 108.340 3.000
CXT C32 C33 C34 109.470 3.000
CXT C32 C33 C36 109.470 3.000
CXT H33 C33 C34 108.340 3.000
CXT H33 C33 C36 108.810 3.000
CXT C34 C33 C36 109.470 3.000
CXT C33 C34 H342 109.470 3.000
CXT C33 C34 H341 109.470 3.000
CXT C33 C34 C28 111.000 3.000
CXT H342 C34 H341 107.900 3.000
CXT H342 C34 C28 109.470 3.000
CXT H341 C34 C28 109.470 3.000
CXT C33 C36 C40 120.000 3.000
CXT C33 C36 C35 120.000 3.000
CXT C40 C36 C35 120.000 3.000
CXT C36 C40 H402 120.000 3.000
CXT C36 C40 H401 120.000 3.000
CXT H402 C40 H401 120.000 3.000
CXT C36 C35 H35 108.810 3.000
CXT C36 C35 O21 109.470 3.000
CXT C36 C35 C28 109.470 3.000
CXT H35 C35 O21 109.470 3.000
CXT H35 C35 C28 108.340 3.000
CXT O21 C35 C28 109.470 3.000
CXT C35 O21 H21 109.470 3.000
CXT C35 C28 C27 111.000 3.000
CXT C35 C28 C29 111.000 3.000
CXT C35 C28 C34 111.000 3.000
CXT C29 C28 C34 111.000 3.000
CXT C27 C28 C29 111.000 3.000
CXT C27 C28 C34 111.000 3.000
CXT C28 C27 H271 109.470 3.000
CXT C28 C27 H272 109.470 3.000
CXT C28 C27 C26 111.000 3.000
CXT H271 C27 H272 107.900 3.000
CXT H271 C27 C26 109.470 3.000
CXT H272 C27 C26 109.470 3.000
CXT C27 C26 H262 109.470 3.000
CXT C27 C26 H261 109.470 3.000
CXT C27 C26 C25 111.000 3.000
CXT H262 C26 H261 107.900 3.000
CXT H262 C26 C25 109.470 3.000
CXT H261 C26 C25 109.470 3.000
CXT C30 C39 H393 109.470 3.000
CXT C30 C39 H392 109.470 3.000
CXT C30 C39 H391 109.470 3.000
CXT H393 C39 H392 109.470 3.000
CXT H393 C39 H391 109.470 3.000
CXT H392 C39 H391 109.470 3.000
CXT C30 C21 H212 109.470 3.000
CXT C30 C21 H211 109.470 3.000
CXT C30 C21 C22 111.000 3.000
CXT H212 C21 H211 107.900 3.000
CXT H212 C21 C22 109.470 3.000
CXT H211 C21 C22 109.470 3.000
CXT C24 C23 H231 109.470 3.000
CXT C24 C23 H232 109.470 3.000
CXT C24 C23 C22 111.000 3.000
CXT H231 C23 H232 107.900 3.000
CXT H231 C23 C22 109.470 3.000
CXT H232 C23 C22 109.470 3.000
CXT C23 C22 H22 108.340 3.000
CXT C23 C22 O2 109.470 3.000
CXT C23 C22 C21 109.470 3.000
CXT H22 C22 O2 109.470 3.000
CXT H22 C22 C21 108.340 3.000
CXT O2 C22 C21 109.470 3.000
CXT C22 O2 C1 111.800 3.000
CXT O2 C1 H1 109.470 3.000
CXT O2 C1 O1 109.470 3.000
CXT O2 C1 C2 109.470 3.000
CXT H1 C1 O1 109.470 3.000
CXT H1 C1 C2 108.340 3.000
CXT O1 C1 C2 109.470 3.000
CXT C1 O1 C5 111.800 3.000
CXT O1 C5 H5 109.470 3.000
CXT O1 C5 C6 109.470 3.000
CXT O1 C5 C4 109.470 3.000
CXT H5 C5 C6 108.340 3.000
CXT H5 C5 C4 108.340 3.000
CXT C6 C5 C4 111.000 3.000
CXT C5 C6 H61 109.470 3.000
CXT C5 C6 H62 109.470 3.000
CXT C5 C6 O12 109.470 3.000
CXT H61 C6 H62 107.900 3.000
CXT H61 C6 O12 109.470 3.000
CXT H62 C6 O12 109.470 3.000
CXT C6 O12 H121 109.470 3.000
CXT C5 C4 H4 108.340 3.000
CXT C5 C4 O5 109.470 3.000
CXT C5 C4 C3 111.000 3.000
CXT H4 C4 O5 109.470 3.000
CXT H4 C4 C3 108.340 3.000
CXT O5 C4 C3 109.470 3.000
CXT C4 O5 S2 120.000 3.000
CXT O5 S2 O10 109.500 3.000
CXT O5 S2 O11 109.500 3.000
CXT O5 S2 O9 109.500 3.000
CXT O10 S2 O11 109.500 3.000
CXT O10 S2 O9 109.500 3.000
CXT O11 S2 O9 109.500 3.000
CXT S2 O10 H10 120.000 3.000
CXT C4 C3 H3 108.340 3.000
CXT C4 C3 O4 109.470 3.000
CXT C4 C3 C2 111.000 3.000
CXT H3 C3 O4 109.470 3.000
CXT H3 C3 C2 108.340 3.000
CXT O4 C3 C2 109.470 3.000
CXT C3 O4 S1 120.000 3.000
CXT O4 S1 O7 109.500 3.000
CXT O4 S1 O8 109.500 3.000
CXT O4 S1 O6 109.500 3.000
CXT O7 S1 O8 109.500 3.000
CXT O7 S1 O6 109.500 3.000
CXT O8 S1 O6 109.500 3.000
CXT S1 O6 H6 120.000 3.000
CXT C3 C2 H2 108.340 3.000
CXT C3 C2 O3 109.470 3.000
CXT C3 C2 C1 111.000 3.000
CXT H2 C2 O3 109.470 3.000
CXT H2 C2 C1 108.340 3.000
CXT O3 C2 C1 109.470 3.000
CXT C2 O3 C7 111.800 3.000
CXT O3 C7 O13 119.000 3.000
CXT O3 C7 C8 120.000 3.000
CXT O13 C7 C8 120.500 3.000
CXT C7 C8 H8C1 109.470 3.000
CXT C7 C8 H8C2 109.470 3.000
CXT C7 C8 C9 109.470 3.000
CXT H8C1 C8 H8C2 107.900 3.000
CXT H8C1 C8 C9 109.470 3.000
CXT H8C2 C8 C9 109.470 3.000
CXT C8 C9 H9 108.340 3.000
CXT C8 C9 C11 111.000 3.000
CXT C8 C9 C10 111.000 3.000
CXT H9 C9 C11 108.340 3.000
CXT H9 C9 C10 108.340 3.000
CXT C11 C9 C10 111.000 3.000
CXT C9 C11 H113 109.470 3.000
CXT C9 C11 H112 109.470 3.000
CXT C9 C11 H111 109.470 3.000
CXT H113 C11 H112 109.470 3.000
CXT H113 C11 H111 109.470 3.000
CXT H112 C11 H111 109.470 3.000
CXT C9 C10 H103 109.470 3.000
CXT C9 C10 H102 109.470 3.000
CXT C9 C10 H101 109.470 3.000
CXT H103 C10 H102 109.470 3.000
CXT H103 C10 H101 109.470 3.000
CXT H102 C10 H101 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
CXT var_1 O25 C38 C24 C23 -120.918 20.000 1
CXT var_2 C38 C24 C37 O22 61.400 20.000 1
CXT var_3 C38 C24 C25 C30 -150.000 20.000 1
CXT var_4 C24 C25 C26 C27 -150.000 20.000 3
CXT var_5 C24 C25 C30 C21 60.000 20.000 1
CXT var_6 C25 C30 C29 C31 180.000 20.000 1
CXT var_7 C30 C29 C31 C32 -90.000 20.000 3
CXT var_8 C29 C31 C32 C33 -30.000 20.000 3
CXT var_9 C31 C32 C33 C36 -60.000 20.000 3
CXT var_10 C32 C33 C34 C28 -60.000 20.000 3
CXT var_11 C32 C33 C36 C35 91.245 20.000 3
CXT CONST_1 C33 C36 C40 H401 -179.780 0.000 0
CXT var_12 C33 C36 C35 C28 -6.790 20.000 3
CXT var_13 C36 C35 O21 H21 64.360 20.000 1
CXT var_14 C36 C35 C28 C27 150.000 20.000 1
CXT var_15 C35 C28 C29 C30 180.000 20.000 1
CXT var_16 C35 C28 C34 C33 -60.000 20.000 1
CXT var_17 C35 C28 C27 C26 180.000 20.000 1
CXT var_18 C28 C27 C26 C25 -60.000 20.000 3
CXT var_19 C25 C30 C39 H391 -173.697 20.000 1
CXT var_20 C25 C30 C21 C22 -60.000 20.000 1
CXT var_21 C30 C21 C22 C23 60.000 20.000 3
CXT var_22 C38 C24 C23 C22 150.000 20.000 1
CXT var_23 C24 C23 C22 O2 180.000 20.000 3
CXT var_24 C23 C22 O2 C1 -89.618 20.000 1
CXT var_25 C22 O2 C1 O1 69.654 20.000 1
CXT var_26 O2 C1 C2 C3 -60.000 20.000 3
CXT var_27 O2 C1 O1 C5 60.000 20.000 1
CXT var_28 C1 O1 C5 C4 60.000 20.000 1
CXT var_29 O1 C5 C6 O12 64.946 20.000 3
CXT var_30 C5 C6 O12 H121 180.000 20.000 1
CXT var_31 O1 C5 C4 C3 -60.000 20.000 3
CXT var_32 C5 C4 O5 S2 -132.749 20.000 1
CXT var_33 C4 O5 S2 O9 -175.985 20.000 1
CXT var_34 O5 S2 O10 H10 -179.955 20.000 1
CXT var_35 C5 C4 C3 C2 60.000 20.000 3
CXT var_36 C4 C3 O4 S1 129.055 20.000 1
CXT var_37 C3 O4 S1 O6 70.267 20.000 1
CXT var_38 O4 S1 O6 H6 -179.964 20.000 1
CXT var_39 C4 C3 C2 O3 180.000 20.000 3
CXT var_40 C3 C2 O3 C7 -149.588 20.000 1
CXT var_41 C2 O3 C7 C8 -179.993 20.000 1
CXT var_42 O3 C7 C8 C9 179.967 20.000 3
CXT var_43 C7 C8 C9 C10 65.009 20.000 3
CXT var_44 C8 C9 C11 H111 -60.000 20.000 3
CXT var_45 C8 C9 C10 H101 59.926 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
CXT chir_01 C1 C2 O1 O2 positiv
CXT chir_02 C2 C1 C3 O3 negativ
CXT chir_03 C3 C2 C4 O4 positiv
CXT chir_04 C4 C3 C5 O5 negativ
CXT chir_05 C5 C4 C6 O1 negativ
CXT chir_06 C9 C8 C10 C11 negativ
CXT chir_07 S1 O4 O6 O7 negativ
CXT chir_08 S2 O5 O9 O10 positiv
CXT chir_09 C22 O2 C21 C23 negativ
CXT chir_10 C24 C23 C25 C37 positiv
CXT chir_11 C25 C24 C26 C30 negativ
CXT chir_12 C28 C27 C29 C34 positiv
CXT chir_13 C29 C28 C30 C31 positiv
CXT chir_14 C30 C21 C25 C29 positiv
CXT chir_15 C33 C32 C34 C36 positiv
CXT chir_16 C35 C28 C36 O21 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
CXT plan-1 C7 0.020
CXT plan-1 C8 0.020
CXT plan-1 O3 0.020
CXT plan-1 O13 0.020
CXT plan-2 C36 0.020
CXT plan-2 C33 0.020
CXT plan-2 C35 0.020
CXT plan-2 C40 0.020
CXT plan-2 H401 0.020
CXT plan-2 H402 0.020
CXT plan-3 C37 0.020
CXT plan-3 C24 0.020
CXT plan-3 O22 0.020
CXT plan-3 O23 0.020
CXT plan-4 C38 0.020
CXT plan-4 C24 0.020
CXT plan-4 O24 0.020
CXT plan-4 O25 0.020
# ------------------------------------------------------
|
