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
|
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
XS2 XS2 'METHYL4,4II,4III,4IV-TETRATHIO-BETA-' non-polymer 91 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XS2
#
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
XS2 O28 O OH1 0.000 0.000 0.000 0.000
XS2 H2 H H 0.000 0.499 0.331 -0.759
XS2 C28 C CH1 0.000 -0.976 -0.935 -0.447
XS2 H28 H H 0.000 -0.829 -1.118 -1.521
XS2 C29 C CH2 0.000 -2.371 -0.358 -0.231
XS2 H292 H H 0.000 -2.479 0.530 -0.856
XS2 H291 H H 0.000 -2.470 -0.077 0.820
XS2 O30 O O2 0.000 -3.384 -1.305 -0.568
XS2 C27 C CH1 0.000 -0.819 -2.258 0.308
XS2 H27 H H 0.000 -0.819 -2.053 1.387
XS2 O27 O OH1 0.000 0.413 -2.879 -0.043
XS2 H3 H H 0.000 1.124 -2.225 -0.004
XS2 C26 C CH1 0.000 -1.976 -3.210 -0.017
XS2 H26 H H 0.000 -1.911 -4.104 0.619
XS2 O26 O OH1 0.000 -1.895 -3.589 -1.393
XS2 H5 H H 0.000 -1.086 -3.228 -1.780
XS2 C25 C CH1 0.000 -3.310 -2.493 0.230
XS2 H25 H H 0.000 -3.354 -2.201 1.288
XS2 S4 S S2 0.000 -4.725 -3.591 -0.123
XS2 C22 C CH1 0.000 -6.063 -2.419 0.274
XS2 H22 H H 0.000 -5.988 -1.567 -0.417
XS2 C21 C CH1 0.000 -5.949 -1.883 1.707
XS2 H21 H H 0.000 -5.007 -1.328 1.820
XS2 C20 C CH1 0.000 -7.137 -0.951 1.988
XS2 H20 H H 0.000 -7.052 -0.065 1.344
XS2 O20 O OH1 0.000 -7.069 -0.538 3.349
XS2 H8 H H 0.000 -6.144 -0.402 3.596
XS2 O21 O OH1 0.000 -5.991 -2.959 2.649
XS2 H6 H H 0.000 -5.146 -3.012 3.115
XS2 C23 C CH2 0.000 -7.425 -3.081 0.065
XS2 H231 H H 0.000 -7.515 -3.934 0.740
XS2 H232 H H 0.000 -7.500 -3.426 -0.968
XS2 O24 O O2 0.000 -8.472 -2.144 0.333
XS2 C19 C CH1 0.000 -8.466 -1.661 1.681
XS2 H19 H H 0.000 -8.580 -2.514 2.364
XS2 S3 S S2 0.000 -9.874 -0.516 1.923
XS2 C16 C CH1 0.000 -11.216 -1.672 1.481
XS2 H16 H H 0.000 -11.076 -1.985 0.437
XS2 C15 C CH1 0.000 -11.183 -2.920 2.370
XS2 H15 H H 0.000 -11.158 -2.616 3.426
XS2 O15 O OH1 0.000 -10.024 -3.699 2.072
XS2 H9 H H 0.000 -9.941 -3.800 1.114
XS2 C14 C CH1 0.000 -12.416 -3.799 2.121
XS2 H14 H H 0.000 -12.326 -4.279 1.136
XS2 O14 O OH1 0.000 -12.443 -4.804 3.134
XS2 H11 H H 0.000 -11.637 -4.747 3.664
XS2 C17 C CH2 0.000 -12.563 -0.965 1.597
XS2 H171 H H 0.000 -12.579 -0.111 0.916
XS2 H172 H H 0.000 -12.696 -0.613 2.622
XS2 O18 O O2 0.000 -13.619 -1.865 1.260
XS2 C13 C CH1 0.000 -13.703 -2.968 2.163
XS2 H13 H H 0.000 -13.840 -2.579 3.183
XS2 S2 S S2 0.000 -15.144 -4.009 1.733
XS2 C10 C CH1 0.000 -16.435 -2.727 1.884
XS2 H10 H H 0.000 -16.194 -1.907 1.193
XS2 C9 C CH1 0.000 -17.812 -3.287 1.510
XS2 H12 H H 0.000 -18.000 -4.207 2.081
XS2 O9 O OH1 0.000 -17.858 -3.576 0.113
XS2 HO9 H H 0.000 -17.695 -2.766 -0.389
XS2 C8 C CH1 0.000 -18.916 -2.264 1.812
XS2 H17 H H 0.000 -18.856 -1.440 1.087
XS2 O8 O OH1 0.000 -20.171 -2.926 1.669
XS2 HO8 H H 0.000 -20.754 -2.393 1.112
XS2 C11 C CH2 0.000 -16.447 -2.174 3.305
XS2 H111 H H 0.000 -15.471 -1.736 3.527
XS2 H112 H H 0.000 -16.646 -2.988 4.005
XS2 O12 O O2 0.000 -17.459 -1.174 3.432
XS2 C7 C CH1 0.000 -18.771 -1.701 3.232
XS2 H7 H H 0.000 -18.940 -2.513 3.953
XS2 S1 S S2 0.000 -20.014 -0.390 3.521
XS2 C4 C CH1 0.000 -19.550 0.020 5.240
XS2 H4 H H 0.000 -18.493 0.319 5.250
XS2 C3 C CH1 0.000 -20.387 1.191 5.771
XS2 H18 H H 0.000 -21.456 0.988 5.613
XS2 O3 O OH1 0.000 -20.013 2.379 5.076
XS2 HO3 H H 0.000 -19.984 2.201 4.126
XS2 C2 C CH1 0.000 -20.110 1.384 7.266
XS2 H23 H H 0.000 -19.076 1.736 7.388
XS2 O2 O OH1 0.000 -20.992 2.358 7.815
XS2 HO2 H H 0.000 -20.607 2.717 8.626
XS2 C5 C CH2 0.000 -19.706 -1.221 6.117
XS2 H51 H H 0.000 -19.021 -1.991 5.755
XS2 H52 H H 0.000 -20.734 -1.581 6.032
XS2 O6 O O2 0.000 -19.415 -0.926 7.486
XS2 C1 C CH1 0.000 -20.274 0.074 8.036
XS2 H1 H H 0.000 -19.970 0.250 9.078
XS2 O1 O O2 0.000 -21.642 -0.331 8.036
XS2 C6 C CH3 0.000 -21.822 -1.547 8.746
XS2 H63 H H 0.000 -22.630 -1.444 9.422
XS2 H62 H H 0.000 -22.030 -2.327 8.061
XS2 H61 H H 0.000 -20.938 -1.775 9.284
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
XS2 O28 n/a C28 START
XS2 H2 O28 . .
XS2 C28 O28 C27 .
XS2 H28 C28 . .
XS2 C29 C28 O30 .
XS2 H292 C29 . .
XS2 H291 C29 . .
XS2 O30 C29 . .
XS2 C27 C28 C26 .
XS2 H27 C27 . .
XS2 O27 C27 H3 .
XS2 H3 O27 . .
XS2 C26 C27 C25 .
XS2 H26 C26 . .
XS2 O26 C26 H5 .
XS2 H5 O26 . .
XS2 C25 C26 S4 .
XS2 H25 C25 . .
XS2 S4 C25 C22 .
XS2 C22 S4 C23 .
XS2 H22 C22 . .
XS2 C21 C22 O21 .
XS2 H21 C21 . .
XS2 C20 C21 O20 .
XS2 H20 C20 . .
XS2 O20 C20 H8 .
XS2 H8 O20 . .
XS2 O21 C21 H6 .
XS2 H6 O21 . .
XS2 C23 C22 O24 .
XS2 H231 C23 . .
XS2 H232 C23 . .
XS2 O24 C23 C19 .
XS2 C19 O24 S3 .
XS2 H19 C19 . .
XS2 S3 C19 C16 .
XS2 C16 S3 C17 .
XS2 H16 C16 . .
XS2 C15 C16 C14 .
XS2 H15 C15 . .
XS2 O15 C15 H9 .
XS2 H9 O15 . .
XS2 C14 C15 O14 .
XS2 H14 C14 . .
XS2 O14 C14 H11 .
XS2 H11 O14 . .
XS2 C17 C16 O18 .
XS2 H171 C17 . .
XS2 H172 C17 . .
XS2 O18 C17 C13 .
XS2 C13 O18 S2 .
XS2 H13 C13 . .
XS2 S2 C13 C10 .
XS2 C10 S2 C11 .
XS2 H10 C10 . .
XS2 C9 C10 C8 .
XS2 H12 C9 . .
XS2 O9 C9 HO9 .
XS2 HO9 O9 . .
XS2 C8 C9 O8 .
XS2 H17 C8 . .
XS2 O8 C8 HO8 .
XS2 HO8 O8 . .
XS2 C11 C10 O12 .
XS2 H111 C11 . .
XS2 H112 C11 . .
XS2 O12 C11 C7 .
XS2 C7 O12 S1 .
XS2 H7 C7 . .
XS2 S1 C7 C4 .
XS2 C4 S1 C5 .
XS2 H4 C4 . .
XS2 C3 C4 C2 .
XS2 H18 C3 . .
XS2 O3 C3 HO3 .
XS2 HO3 O3 . .
XS2 C2 C3 O2 .
XS2 H23 C2 . .
XS2 O2 C2 HO2 .
XS2 HO2 O2 . .
XS2 C5 C4 O6 .
XS2 H51 C5 . .
XS2 H52 C5 . .
XS2 O6 C5 C1 .
XS2 C1 O6 O1 .
XS2 H1 C1 . .
XS2 O1 C1 C6 .
XS2 C6 O1 H61 .
XS2 H63 C6 . .
XS2 H62 C6 . .
XS2 H61 C6 . END
XS2 C1 C2 . ADD
XS2 C7 C8 . ADD
XS2 C13 C14 . ADD
XS2 C19 C20 . ADD
XS2 C25 O30 . 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
XS2 O1 C1 single 1.426 0.020
XS2 C1 C2 single 1.524 0.020
XS2 C1 O6 single 1.426 0.020
XS2 H1 C1 single 1.099 0.020
XS2 C6 O1 single 1.426 0.020
XS2 H61 C6 single 1.059 0.020
XS2 H62 C6 single 1.059 0.020
XS2 H63 C6 single 1.059 0.020
XS2 O2 C2 single 1.432 0.020
XS2 C2 C3 single 1.524 0.020
XS2 H23 C2 single 1.099 0.020
XS2 HO2 O2 single 0.967 0.020
XS2 O3 C3 single 1.432 0.020
XS2 C3 C4 single 1.524 0.020
XS2 H18 C3 single 1.099 0.020
XS2 HO3 O3 single 0.967 0.020
XS2 C4 S1 single 1.765 0.020
XS2 C5 C4 single 1.524 0.020
XS2 H4 C4 single 1.099 0.020
XS2 S1 C7 single 1.765 0.020
XS2 O6 C5 single 1.426 0.020
XS2 H51 C5 single 1.092 0.020
XS2 H52 C5 single 1.092 0.020
XS2 C7 C8 single 1.524 0.020
XS2 C7 O12 single 1.426 0.020
XS2 H7 C7 single 1.099 0.020
XS2 O8 C8 single 1.432 0.020
XS2 C8 C9 single 1.524 0.020
XS2 H17 C8 single 1.099 0.020
XS2 HO8 O8 single 0.967 0.020
XS2 O9 C9 single 1.432 0.020
XS2 C9 C10 single 1.524 0.020
XS2 H12 C9 single 1.099 0.020
XS2 HO9 O9 single 0.967 0.020
XS2 C10 S2 single 1.765 0.020
XS2 C11 C10 single 1.524 0.020
XS2 H10 C10 single 1.099 0.020
XS2 S2 C13 single 1.765 0.020
XS2 O12 C11 single 1.426 0.020
XS2 H111 C11 single 1.092 0.020
XS2 H112 C11 single 1.092 0.020
XS2 C13 C14 single 1.524 0.020
XS2 C13 O18 single 1.426 0.020
XS2 H13 C13 single 1.099 0.020
XS2 O14 C14 single 1.432 0.020
XS2 C14 C15 single 1.524 0.020
XS2 H14 C14 single 1.099 0.020
XS2 H11 O14 single 0.967 0.020
XS2 O15 C15 single 1.432 0.020
XS2 C15 C16 single 1.524 0.020
XS2 H15 C15 single 1.099 0.020
XS2 H9 O15 single 0.967 0.020
XS2 C16 S3 single 1.765 0.020
XS2 C17 C16 single 1.524 0.020
XS2 H16 C16 single 1.099 0.020
XS2 S3 C19 single 1.765 0.020
XS2 O18 C17 single 1.426 0.020
XS2 H171 C17 single 1.092 0.020
XS2 H172 C17 single 1.092 0.020
XS2 C19 C20 single 1.524 0.020
XS2 C19 O24 single 1.426 0.020
XS2 H19 C19 single 1.099 0.020
XS2 O21 C21 single 1.432 0.020
XS2 C20 C21 single 1.524 0.020
XS2 C21 C22 single 1.524 0.020
XS2 H21 C21 single 1.099 0.020
XS2 H6 O21 single 0.967 0.020
XS2 O20 C20 single 1.432 0.020
XS2 H20 C20 single 1.099 0.020
XS2 H8 O20 single 0.967 0.020
XS2 O24 C23 single 1.426 0.020
XS2 C23 C22 single 1.524 0.020
XS2 H231 C23 single 1.092 0.020
XS2 H232 C23 single 1.092 0.020
XS2 C22 S4 single 1.765 0.020
XS2 H22 C22 single 1.099 0.020
XS2 S4 C25 single 1.765 0.020
XS2 C25 O30 single 1.426 0.020
XS2 C25 C26 single 1.524 0.020
XS2 H25 C25 single 1.099 0.020
XS2 O30 C29 single 1.426 0.020
XS2 C29 C28 single 1.524 0.020
XS2 H291 C29 single 1.092 0.020
XS2 H292 C29 single 1.092 0.020
XS2 C27 C28 single 1.524 0.020
XS2 C28 O28 single 1.432 0.020
XS2 H28 C28 single 1.099 0.020
XS2 O27 C27 single 1.432 0.020
XS2 C26 C27 single 1.524 0.020
XS2 H27 C27 single 1.099 0.020
XS2 H3 O27 single 0.967 0.020
XS2 O26 C26 single 1.432 0.020
XS2 H26 C26 single 1.099 0.020
XS2 H5 O26 single 0.967 0.020
XS2 H2 O28 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
XS2 H2 O28 C28 109.470 3.000
XS2 O28 C28 H28 109.470 3.000
XS2 O28 C28 C29 109.470 3.000
XS2 O28 C28 C27 109.470 3.000
XS2 H28 C28 C29 108.340 3.000
XS2 H28 C28 C27 108.340 3.000
XS2 C29 C28 C27 111.000 3.000
XS2 C28 C29 H292 109.470 3.000
XS2 C28 C29 H291 109.470 3.000
XS2 C28 C29 O30 109.470 3.000
XS2 H292 C29 H291 107.900 3.000
XS2 H292 C29 O30 109.470 3.000
XS2 H291 C29 O30 109.470 3.000
XS2 C29 O30 C25 111.800 3.000
XS2 C28 C27 H27 108.340 3.000
XS2 C28 C27 O27 109.470 3.000
XS2 C28 C27 C26 111.000 3.000
XS2 H27 C27 O27 109.470 3.000
XS2 H27 C27 C26 108.340 3.000
XS2 O27 C27 C26 109.470 3.000
XS2 C27 O27 H3 109.470 3.000
XS2 C27 C26 H26 108.340 3.000
XS2 C27 C26 O26 109.470 3.000
XS2 C27 C26 C25 111.000 3.000
XS2 H26 C26 O26 109.470 3.000
XS2 H26 C26 C25 108.340 3.000
XS2 O26 C26 C25 109.470 3.000
XS2 C26 O26 H5 109.470 3.000
XS2 C26 C25 H25 108.340 3.000
XS2 C26 C25 S4 109.500 3.000
XS2 C26 C25 O30 109.470 3.000
XS2 H25 C25 S4 109.500 3.000
XS2 H25 C25 O30 109.470 3.000
XS2 S4 C25 O30 109.500 3.000
XS2 C25 S4 C22 98.080 3.000
XS2 S4 C22 H22 109.500 3.000
XS2 S4 C22 C21 109.500 3.000
XS2 S4 C22 C23 109.500 3.000
XS2 H22 C22 C21 108.340 3.000
XS2 H22 C22 C23 108.340 3.000
XS2 C21 C22 C23 111.000 3.000
XS2 C22 C21 H21 108.340 3.000
XS2 C22 C21 C20 111.000 3.000
XS2 C22 C21 O21 109.470 3.000
XS2 H21 C21 C20 108.340 3.000
XS2 H21 C21 O21 109.470 3.000
XS2 C20 C21 O21 109.470 3.000
XS2 C21 C20 H20 108.340 3.000
XS2 C21 C20 O20 109.470 3.000
XS2 C21 C20 C19 111.000 3.000
XS2 H20 C20 O20 109.470 3.000
XS2 H20 C20 C19 108.340 3.000
XS2 O20 C20 C19 109.470 3.000
XS2 C20 O20 H8 109.470 3.000
XS2 C21 O21 H6 109.470 3.000
XS2 C22 C23 H231 109.470 3.000
XS2 C22 C23 H232 109.470 3.000
XS2 C22 C23 O24 109.470 3.000
XS2 H231 C23 H232 107.900 3.000
XS2 H231 C23 O24 109.470 3.000
XS2 H232 C23 O24 109.470 3.000
XS2 C23 O24 C19 111.800 3.000
XS2 O24 C19 H19 109.470 3.000
XS2 O24 C19 S3 109.500 3.000
XS2 O24 C19 C20 109.470 3.000
XS2 H19 C19 S3 109.500 3.000
XS2 H19 C19 C20 108.340 3.000
XS2 S3 C19 C20 109.500 3.000
XS2 C19 S3 C16 97.896 3.000
XS2 S3 C16 H16 109.500 3.000
XS2 S3 C16 C15 109.500 3.000
XS2 S3 C16 C17 109.500 3.000
XS2 H16 C16 C15 108.340 3.000
XS2 H16 C16 C17 108.340 3.000
XS2 C15 C16 C17 111.000 3.000
XS2 C16 C15 H15 108.340 3.000
XS2 C16 C15 O15 109.470 3.000
XS2 C16 C15 C14 111.000 3.000
XS2 H15 C15 O15 109.470 3.000
XS2 H15 C15 C14 108.340 3.000
XS2 O15 C15 C14 109.470 3.000
XS2 C15 O15 H9 109.470 3.000
XS2 C15 C14 H14 108.340 3.000
XS2 C15 C14 O14 109.470 3.000
XS2 C15 C14 C13 111.000 3.000
XS2 H14 C14 O14 109.470 3.000
XS2 H14 C14 C13 108.340 3.000
XS2 O14 C14 C13 109.470 3.000
XS2 C14 O14 H11 109.470 3.000
XS2 C16 C17 H171 109.470 3.000
XS2 C16 C17 H172 109.470 3.000
XS2 C16 C17 O18 109.470 3.000
XS2 H171 C17 H172 107.900 3.000
XS2 H171 C17 O18 109.470 3.000
XS2 H172 C17 O18 109.470 3.000
XS2 C17 O18 C13 111.800 3.000
XS2 O18 C13 H13 109.470 3.000
XS2 O18 C13 S2 109.500 3.000
XS2 O18 C13 C14 109.470 3.000
XS2 H13 C13 S2 109.500 3.000
XS2 H13 C13 C14 108.340 3.000
XS2 S2 C13 C14 109.500 3.000
XS2 C13 S2 C10 97.915 3.000
XS2 S2 C10 H10 109.500 3.000
XS2 S2 C10 C9 109.500 3.000
XS2 S2 C10 C11 109.500 3.000
XS2 H10 C10 C9 108.340 3.000
XS2 H10 C10 C11 108.340 3.000
XS2 C9 C10 C11 111.000 3.000
XS2 C10 C9 H12 108.340 3.000
XS2 C10 C9 O9 109.470 3.000
XS2 C10 C9 C8 111.000 3.000
XS2 H12 C9 O9 109.470 3.000
XS2 H12 C9 C8 108.340 3.000
XS2 O9 C9 C8 109.470 3.000
XS2 C9 O9 HO9 109.470 3.000
XS2 C9 C8 H17 108.340 3.000
XS2 C9 C8 O8 109.470 3.000
XS2 C9 C8 C7 111.000 3.000
XS2 H17 C8 O8 109.470 3.000
XS2 H17 C8 C7 108.340 3.000
XS2 O8 C8 C7 109.470 3.000
XS2 C8 O8 HO8 109.470 3.000
XS2 C10 C11 H111 109.470 3.000
XS2 C10 C11 H112 109.470 3.000
XS2 C10 C11 O12 109.470 3.000
XS2 H111 C11 H112 107.900 3.000
XS2 H111 C11 O12 109.470 3.000
XS2 H112 C11 O12 109.470 3.000
XS2 C11 O12 C7 111.800 3.000
XS2 O12 C7 H7 109.470 3.000
XS2 O12 C7 S1 109.500 3.000
XS2 O12 C7 C8 109.470 3.000
XS2 H7 C7 S1 109.500 3.000
XS2 H7 C7 C8 108.340 3.000
XS2 S1 C7 C8 109.500 3.000
XS2 C7 S1 C4 97.880 3.000
XS2 S1 C4 H4 109.500 3.000
XS2 S1 C4 C3 109.500 3.000
XS2 S1 C4 C5 109.500 3.000
XS2 H4 C4 C3 108.340 3.000
XS2 H4 C4 C5 108.340 3.000
XS2 C3 C4 C5 111.000 3.000
XS2 C4 C3 H18 108.340 3.000
XS2 C4 C3 O3 109.470 3.000
XS2 C4 C3 C2 111.000 3.000
XS2 H18 C3 O3 109.470 3.000
XS2 H18 C3 C2 108.340 3.000
XS2 O3 C3 C2 109.470 3.000
XS2 C3 O3 HO3 109.470 3.000
XS2 C3 C2 H23 108.340 3.000
XS2 C3 C2 O2 109.470 3.000
XS2 C3 C2 C1 111.000 3.000
XS2 H23 C2 O2 109.470 3.000
XS2 H23 C2 C1 108.340 3.000
XS2 O2 C2 C1 109.470 3.000
XS2 C2 O2 HO2 109.470 3.000
XS2 C4 C5 H51 109.470 3.000
XS2 C4 C5 H52 109.470 3.000
XS2 C4 C5 O6 109.470 3.000
XS2 H51 C5 H52 107.900 3.000
XS2 H51 C5 O6 109.470 3.000
XS2 H52 C5 O6 109.470 3.000
XS2 C5 O6 C1 111.800 3.000
XS2 O6 C1 H1 109.470 3.000
XS2 O6 C1 O1 109.470 3.000
XS2 O6 C1 C2 109.470 3.000
XS2 H1 C1 O1 109.470 3.000
XS2 H1 C1 C2 108.340 3.000
XS2 O1 C1 C2 109.470 3.000
XS2 C1 O1 C6 111.800 3.000
XS2 O1 C6 H63 109.470 3.000
XS2 O1 C6 H62 109.470 3.000
XS2 O1 C6 H61 109.470 3.000
XS2 H63 C6 H62 109.470 3.000
XS2 H63 C6 H61 109.470 3.000
XS2 H62 C6 H61 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
XS2 var_1 H2 O28 C28 C27 125.623 20.000 1
XS2 var_2 O28 C28 C29 O30 180.000 20.000 3
XS2 var_3 C28 C29 O30 C25 60.000 20.000 1
XS2 var_4 O28 C28 C27 C26 180.000 20.000 3
XS2 var_5 C28 C27 O27 H3 47.086 20.000 1
XS2 var_6 C28 C27 C26 C25 -60.000 20.000 3
XS2 var_7 C27 C26 O26 H5 5.396 20.000 1
XS2 var_8 C27 C26 C25 S4 180.000 20.000 3
XS2 var_9 C26 C25 O30 C29 -60.000 20.000 1
XS2 var_10 C26 C25 S4 C22 179.985 20.000 1
XS2 var_11 C25 S4 C22 C23 179.990 20.000 1
XS2 var_12 S4 C22 C21 O21 -60.000 20.000 3
XS2 var_13 C22 C21 C20 O20 180.000 20.000 3
XS2 var_14 C21 C20 O20 H8 37.403 20.000 1
XS2 var_15 C22 C21 O21 H6 115.466 20.000 1
XS2 var_16 S4 C22 C23 O24 180.000 20.000 3
XS2 var_17 C22 C23 O24 C19 -60.000 20.000 1
XS2 var_18 C23 O24 C19 S3 180.000 20.000 1
XS2 var_19 O24 C19 C20 C21 -60.000 20.000 3
XS2 var_20 O24 C19 S3 C16 58.380 20.000 1
XS2 var_21 C19 S3 C16 C17 179.992 20.000 1
XS2 var_22 S3 C16 C15 C14 180.000 20.000 3
XS2 var_23 C16 C15 O15 H9 -47.241 20.000 1
XS2 var_24 C16 C15 C14 O14 180.000 20.000 3
XS2 var_25 C15 C14 O14 H11 -6.128 20.000 1
XS2 var_26 S3 C16 C17 O18 180.000 20.000 3
XS2 var_27 C16 C17 O18 C13 60.000 20.000 1
XS2 var_28 C17 O18 C13 S2 180.000 20.000 1
XS2 var_29 O18 C13 C14 C15 60.000 20.000 3
XS2 var_30 O18 C13 S2 C10 -57.958 20.000 1
XS2 var_31 C13 S2 C10 C11 -59.988 20.000 1
XS2 var_32 S2 C10 C9 C8 180.000 20.000 3
XS2 var_33 C10 C9 O9 HO9 -59.923 20.000 1
XS2 var_34 C10 C9 C8 O8 180.000 20.000 3
XS2 var_35 C9 C8 O8 HO8 -130.791 20.000 1
XS2 var_36 S2 C10 C11 O12 180.000 20.000 3
XS2 var_37 C10 C11 O12 C7 60.000 20.000 1
XS2 var_38 C11 O12 C7 S1 180.000 20.000 1
XS2 var_39 O12 C7 C8 C9 60.000 20.000 3
XS2 var_40 O12 C7 S1 C4 -57.978 20.000 1
XS2 var_41 C7 S1 C4 C5 -59.983 20.000 1
XS2 var_42 S1 C4 C3 C2 180.000 20.000 3
XS2 var_43 C4 C3 O3 HO3 47.295 20.000 1
XS2 var_44 C4 C3 C2 O2 180.000 20.000 3
XS2 var_45 C3 C2 O2 HO2 -158.263 20.000 1
XS2 var_46 S1 C4 C5 O6 180.000 20.000 3
XS2 var_47 C4 C5 O6 C1 60.000 20.000 1
XS2 var_48 C5 O6 C1 O1 60.000 20.000 1
XS2 var_49 O6 C1 C2 C3 60.000 20.000 3
XS2 var_50 O6 C1 O1 C6 57.055 20.000 1
XS2 var_51 C1 O1 C6 H61 11.657 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
XS2 chir_01 C1 O1 C2 O6 positiv
XS2 chir_02 C2 C1 O2 C3 positiv
XS2 chir_03 C3 C2 O3 C4 negativ
XS2 chir_04 C4 C3 S1 C5 positiv
XS2 chir_05 C7 S1 C8 O12 negativ
XS2 chir_06 C8 C7 O8 C9 positiv
XS2 chir_07 C9 C8 O9 C10 negativ
XS2 chir_08 C10 C9 S2 C11 positiv
XS2 chir_09 C13 S2 C14 O18 negativ
XS2 chir_10 C14 C13 O14 C15 positiv
XS2 chir_11 C15 C14 O15 C16 negativ
XS2 chir_12 C16 C15 S3 C17 positiv
XS2 chir_13 C19 S3 C20 O24 positiv
XS2 chir_14 C21 O21 C20 C22 positiv
XS2 chir_15 C20 C19 C21 O20 positiv
XS2 chir_16 C22 C21 C23 S4 positiv
XS2 chir_17 C25 S4 O30 C26 positiv
XS2 chir_18 C28 C29 C27 O28 positiv
XS2 chir_19 C27 C28 O27 C26 positiv
XS2 chir_20 C26 C25 C27 O26 positiv
# ------------------------------------------------------
|
