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
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
|
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
XT2 XT2 '. ' non-polymer 124 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XT2
#
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
XT2 O2 O OC -0.500 0.000 0.000 0.000
XT2 C1 C C 0.000 -0.356 -0.520 -1.081
XT2 O1 O OC -0.500 -0.245 0.120 -2.150
XT2 C2 C CT 0.000 -0.915 -1.920 -1.095
XT2 O3 O OH1 0.000 -1.926 -2.018 -2.100
XT2 HO3 H H 0.000 -2.635 -1.391 -1.906
XT2 C44 C CH3 0.000 0.207 -2.914 -1.402
XT2 H44B H H 0.000 -0.204 -3.879 -1.547
XT2 H44A H H 0.000 0.717 -2.613 -2.280
XT2 H44 H H 0.000 0.889 -2.940 -0.591
XT2 C3 C CH2 0.000 -1.521 -2.241 0.273
XT2 H3 H H 0.000 -2.267 -1.485 0.526
XT2 H3A H H 0.000 -0.733 -2.241 1.028
XT2 C4 C CH1 0.000 -2.184 -3.619 0.226
XT2 H4 H H 0.000 -2.894 -3.656 -0.613
XT2 C5 C CH2 0.000 -2.932 -3.871 1.537
XT2 H5 H H 0.000 -3.726 -3.131 1.654
XT2 H5A H H 0.000 -2.236 -3.792 2.375
XT2 C6 C CH2 0.000 -3.542 -5.276 1.508
XT2 H6 H H 0.000 -4.278 -5.340 0.705
XT2 H6A H H 0.000 -4.028 -5.485 2.463
XT2 C7 C CH1 0.000 -2.428 -6.299 1.266
XT2 H7 H H 0.000 -1.714 -6.270 2.101
XT2 O5 O OH1 0.000 -2.994 -7.607 1.166
XT2 HO5 H H 0.000 -3.455 -7.821 1.988
XT2 C8 C CT 0.000 -1.703 -5.953 -0.038
XT2 O4 O O2 0.000 -1.184 -4.624 0.049
XT2 C9 C C1 0.000 -0.574 -6.921 -0.258
XT2 H9 H H 0.000 0.058 -7.173 0.576
XT2 C10 C C 0.000 -0.328 -7.467 -1.411
XT2 C43 C CH3 0.000 0.836 -8.418 -1.529
XT2 H43B H H 0.000 0.487 -9.369 -1.838
XT2 H43A H H 0.000 1.526 -8.047 -2.242
XT2 H43 H H 0.000 1.316 -8.508 -0.589
XT2 C11 C CH2 0.000 -1.158 -7.187 -2.633
XT2 H11 H H 0.000 -1.819 -8.035 -2.824
XT2 H11A H H 0.000 -0.501 -7.039 -3.492
XT2 C12 C CH1 0.000 -1.996 -5.925 -2.407
XT2 H12 H H 0.000 -1.346 -5.040 -2.429
XT2 O6 O O2 0.000 -2.629 -6.027 -1.125
XT2 C13 C CH1 0.000 -3.060 -5.810 -3.500
XT2 H13 H H 0.000 -3.702 -6.702 -3.481
XT2 C42 C CH3 0.000 -2.379 -5.701 -4.865
XT2 H42B H H 0.000 -3.115 -5.622 -5.623
XT2 H42A H H 0.000 -1.760 -4.842 -4.885
XT2 H42 H H 0.000 -1.789 -6.564 -5.037
XT2 C14 C C1 0.000 -3.899 -4.582 -3.258
XT2 H14 H H 0.000 -3.438 -3.609 -3.242
XT2 C15 C C1 0.000 -5.190 -4.698 -3.067
XT2 H15 H H 0.000 -5.652 -5.670 -3.084
XT2 C16 C CH1 0.000 -6.029 -3.470 -2.825
XT2 H16 H H 0.000 -5.393 -2.574 -2.835
XT2 C17 C CH2 0.000 -7.115 -3.354 -3.911
XT2 H17 H H 0.000 -7.095 -4.202 -4.600
XT2 H17A H H 0.000 -7.029 -2.425 -4.478
XT2 C18 C CH2 0.000 -8.447 -3.359 -3.121
XT2 H18 H H 0.000 -8.916 -4.345 -3.079
XT2 H18A H H 0.000 -9.169 -2.630 -3.495
XT2 C19 C CT 0.000 -7.983 -2.947 -1.706
XT2 O7 O O2 0.000 -6.701 -3.579 -1.557
XT2 C20 C CH2 0.000 -8.961 -3.474 -0.662
XT2 H20 H H 0.000 -8.978 -4.566 -0.696
XT2 H20A H H 0.000 -9.961 -3.090 -0.873
XT2 C21 C CH2 0.000 -8.516 -3.011 0.730
XT2 H21 H H 0.000 -7.547 -3.452 0.973
XT2 H21A H H 0.000 -9.253 -3.321 1.474
XT2 C22 C CH1 0.000 -8.399 -1.485 0.730
XT2 H22 H H 0.000 -9.383 -1.042 0.521
XT2 C23 C CH1 0.000 -7.406 -1.057 -0.355
XT2 H23 H H 0.000 -6.413 -1.472 -0.135
XT2 O8 O O2 0.000 -7.858 -1.533 -1.625
XT2 C24 C CH1 0.000 -7.333 0.476 -0.384
XT2 H24 H H 0.000 -8.289 0.888 -0.734
XT2 O10 O OH1 0.000 -6.277 0.894 -1.254
XT2 HO10 H H 0.000 -6.236 1.859 -1.268
XT2 C25 C C 0.000 -7.054 0.954 1.026
XT2 C41 C C2 0.000 -6.111 1.830 1.270
XT2 H41A H H 0.000 -5.930 2.154 2.278
XT2 H41 H H 0.000 -5.522 2.220 0.459
XT2 C26 C CH1 0.000 -7.899 0.385 2.146
XT2 H26 H H 0.000 -7.457 0.650 3.116
XT2 O9 O O2 0.000 -7.937 -1.039 2.006
XT2 C27 C CH1 0.000 -9.319 0.949 2.055
XT2 H27 H H 0.000 -9.790 0.608 1.123
XT2 O11 O OH1 0.000 -10.085 0.492 3.171
XT2 HO11 H H 0.000 -9.630 0.726 3.991
XT2 C28 C CH2 0.000 -9.262 2.478 2.067
XT2 H28 H H 0.000 -8.603 2.823 1.267
XT2 H28A H H 0.000 -8.875 2.819 3.029
XT2 C29 C CH1 0.000 -10.668 3.042 1.851
XT2 H29 H H 0.000 -11.351 2.623 2.603
XT2 C40 C CH3 0.000 -11.159 2.666 0.452
XT2 H40B H H 0.000 -12.132 3.056 0.301
XT2 H40A H H 0.000 -10.501 3.070 -0.275
XT2 H40 H H 0.000 -11.184 1.611 0.356
XT2 C30 C CH1 0.000 -10.633 4.566 1.986
XT2 H30 H H 0.000 -10.197 4.837 2.958
XT2 C31 C CH2 0.000 -12.057 5.119 1.894
XT2 H31 H H 0.000 -12.655 4.731 2.720
XT2 H31A H H 0.000 -12.507 4.816 0.946
XT2 C32 C CH2 0.000 -12.007 6.649 1.970
XT2 H32 H H 0.000 -11.606 6.955 2.939
XT2 H32A H H 0.000 -13.014 7.056 1.850
XT2 C33 C CH2 0.000 -11.104 7.176 0.851
XT2 H33 H H 0.000 -11.018 8.262 0.931
XT2 H33A H H 0.000 -11.534 6.917 -0.119
XT2 C34 C CT 0.000 -9.718 6.542 0.982
XT2 O12 O O2 0.000 -9.837 5.119 0.936
XT2 C35 C CH1 0.000 -8.830 7.017 -0.172
XT2 H35 H H 0.000 -9.256 6.678 -1.126
XT2 C45 C CH3 0.000 -8.752 8.545 -0.162
XT2 H45B H H 0.000 -8.138 8.873 -0.960
XT2 H45A H H 0.000 -9.724 8.950 -0.275
XT2 H45 H H 0.000 -8.339 8.873 0.757
XT2 C36 C CH2 0.000 -7.426 6.431 -0.001
XT2 H36 H H 0.000 -6.772 6.809 -0.790
XT2 H36A H H 0.000 -7.473 5.341 -0.060
XT2 C37 C CH2 0.000 -6.873 6.846 1.366
XT2 H37 H H 0.000 -6.777 7.933 1.407
XT2 H37A H H 0.000 -5.894 6.389 1.519
XT2 C38 C CH2 0.000 -7.835 6.376 2.460
XT2 H38A H H 0.000 -7.467 6.705 3.434
XT2 H38 H H 0.000 -7.897 5.286 2.445
XT2 O13 O O2 0.000 -9.130 6.932 2.225
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
XT2 O2 n/a C1 START
XT2 C1 O2 C2 .
XT2 O1 C1 . .
XT2 C2 C1 C3 .
XT2 O3 C2 HO3 .
XT2 HO3 O3 . .
XT2 C44 C2 H44 .
XT2 H44B C44 . .
XT2 H44A C44 . .
XT2 H44 C44 . .
XT2 C3 C2 C4 .
XT2 H3 C3 . .
XT2 H3A C3 . .
XT2 C4 C3 C5 .
XT2 H4 C4 . .
XT2 C5 C4 C6 .
XT2 H5 C5 . .
XT2 H5A C5 . .
XT2 C6 C5 C7 .
XT2 H6 C6 . .
XT2 H6A C6 . .
XT2 C7 C6 C8 .
XT2 H7 C7 . .
XT2 O5 C7 HO5 .
XT2 HO5 O5 . .
XT2 C8 C7 C9 .
XT2 O4 C8 . .
XT2 C9 C8 C10 .
XT2 H9 C9 . .
XT2 C10 C9 C11 .
XT2 C43 C10 H43 .
XT2 H43B C43 . .
XT2 H43A C43 . .
XT2 H43 C43 . .
XT2 C11 C10 C12 .
XT2 H11 C11 . .
XT2 H11A C11 . .
XT2 C12 C11 C13 .
XT2 H12 C12 . .
XT2 O6 C12 . .
XT2 C13 C12 C14 .
XT2 H13 C13 . .
XT2 C42 C13 H42 .
XT2 H42B C42 . .
XT2 H42A C42 . .
XT2 H42 C42 . .
XT2 C14 C13 C15 .
XT2 H14 C14 . .
XT2 C15 C14 C16 .
XT2 H15 C15 . .
XT2 C16 C15 C17 .
XT2 H16 C16 . .
XT2 C17 C16 C18 .
XT2 H17 C17 . .
XT2 H17A C17 . .
XT2 C18 C17 C19 .
XT2 H18 C18 . .
XT2 H18A C18 . .
XT2 C19 C18 C20 .
XT2 O7 C19 . .
XT2 C20 C19 C21 .
XT2 H20 C20 . .
XT2 H20A C20 . .
XT2 C21 C20 C22 .
XT2 H21 C21 . .
XT2 H21A C21 . .
XT2 C22 C21 C23 .
XT2 H22 C22 . .
XT2 C23 C22 C24 .
XT2 H23 C23 . .
XT2 O8 C23 . .
XT2 C24 C23 C25 .
XT2 H24 C24 . .
XT2 O10 C24 HO10 .
XT2 HO10 O10 . .
XT2 C25 C24 C26 .
XT2 C41 C25 H41 .
XT2 H41A C41 . .
XT2 H41 C41 . .
XT2 C26 C25 C27 .
XT2 H26 C26 . .
XT2 O9 C26 . .
XT2 C27 C26 C28 .
XT2 H27 C27 . .
XT2 O11 C27 HO11 .
XT2 HO11 O11 . .
XT2 C28 C27 C29 .
XT2 H28 C28 . .
XT2 H28A C28 . .
XT2 C29 C28 C30 .
XT2 H29 C29 . .
XT2 C40 C29 H40 .
XT2 H40B C40 . .
XT2 H40A C40 . .
XT2 H40 C40 . .
XT2 C30 C29 C31 .
XT2 H30 C30 . .
XT2 C31 C30 C32 .
XT2 H31 C31 . .
XT2 H31A C31 . .
XT2 C32 C31 C33 .
XT2 H32 C32 . .
XT2 H32A C32 . .
XT2 C33 C32 C34 .
XT2 H33 C33 . .
XT2 H33A C33 . .
XT2 C34 C33 C35 .
XT2 O12 C34 . .
XT2 C35 C34 C36 .
XT2 H35 C35 . .
XT2 C45 C35 H45 .
XT2 H45B C45 . .
XT2 H45A C45 . .
XT2 H45 C45 . .
XT2 C36 C35 C37 .
XT2 H36 C36 . .
XT2 H36A C36 . .
XT2 C37 C36 C38 .
XT2 H37 C37 . .
XT2 H37A C37 . .
XT2 C38 C37 O13 .
XT2 H38A C38 . .
XT2 H38 C38 . .
XT2 O13 C38 . END
XT2 C4 O4 . ADD
XT2 O6 C8 . ADD
XT2 O7 C16 . ADD
XT2 O8 C19 . ADD
XT2 O9 C22 . ADD
XT2 O12 C30 . ADD
XT2 O13 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
XT2 C1 O2 deloc 1.250 0.020
XT2 C2 C1 single 1.507 0.020
XT2 O1 C1 deloc 1.250 0.020
XT2 C44 C2 single 1.524 0.020
XT2 C3 C2 single 1.524 0.020
XT2 O3 C2 single 1.432 0.020
XT2 C4 C3 single 1.524 0.020
XT2 H3 C3 single 1.092 0.020
XT2 H3A C3 single 1.092 0.020
XT2 HO3 O3 single 0.967 0.020
XT2 C5 C4 single 1.524 0.020
XT2 C4 O4 single 1.426 0.020
XT2 H4 C4 single 1.099 0.020
XT2 O4 C8 single 1.426 0.020
XT2 C6 C5 single 1.524 0.020
XT2 H5 C5 single 1.092 0.020
XT2 H5A C5 single 1.092 0.020
XT2 O5 C7 single 1.432 0.020
XT2 HO5 O5 single 0.967 0.020
XT2 C7 C6 single 1.524 0.020
XT2 H6 C6 single 1.092 0.020
XT2 H6A C6 single 1.092 0.020
XT2 O6 C12 single 1.426 0.020
XT2 O6 C8 single 1.426 0.020
XT2 C8 C7 single 1.524 0.020
XT2 H7 C7 single 1.099 0.020
XT2 O7 C19 single 1.426 0.020
XT2 O7 C16 single 1.426 0.020
XT2 C9 C8 single 1.510 0.020
XT2 O8 C23 single 1.426 0.020
XT2 O8 C19 single 1.426 0.020
XT2 C10 C9 double 1.340 0.020
XT2 H9 C9 single 1.077 0.020
XT2 O9 C26 single 1.426 0.020
XT2 O9 C22 single 1.426 0.020
XT2 C11 C10 single 1.510 0.020
XT2 C43 C10 single 1.500 0.020
XT2 O10 C24 single 1.432 0.020
XT2 HO10 O10 single 0.967 0.020
XT2 C12 C11 single 1.524 0.020
XT2 H11 C11 single 1.092 0.020
XT2 H11A C11 single 1.092 0.020
XT2 O11 C27 single 1.432 0.020
XT2 HO11 O11 single 0.967 0.020
XT2 C13 C12 single 1.524 0.020
XT2 H12 C12 single 1.099 0.020
XT2 O12 C34 single 1.426 0.020
XT2 O12 C30 single 1.426 0.020
XT2 C14 C13 single 1.510 0.020
XT2 C42 C13 single 1.524 0.020
XT2 H13 C13 single 1.099 0.020
XT2 O13 C38 single 1.426 0.020
XT2 O13 C34 single 1.426 0.020
XT2 C15 C14 double 1.330 0.020
XT2 H14 C14 single 1.077 0.020
XT2 C16 C15 single 1.510 0.020
XT2 H15 C15 single 1.077 0.020
XT2 C17 C16 single 1.524 0.020
XT2 H16 C16 single 1.099 0.020
XT2 C18 C17 single 1.524 0.020
XT2 H17 C17 single 1.092 0.020
XT2 H17A C17 single 1.092 0.020
XT2 C19 C18 single 1.524 0.020
XT2 H18 C18 single 1.092 0.020
XT2 H18A C18 single 1.092 0.020
XT2 C20 C19 single 1.524 0.020
XT2 C21 C20 single 1.524 0.020
XT2 H20 C20 single 1.092 0.020
XT2 H20A C20 single 1.092 0.020
XT2 C22 C21 single 1.524 0.020
XT2 H21 C21 single 1.092 0.020
XT2 H21A C21 single 1.092 0.020
XT2 C23 C22 single 1.524 0.020
XT2 H22 C22 single 1.099 0.020
XT2 C24 C23 single 1.524 0.020
XT2 H23 C23 single 1.099 0.020
XT2 C25 C24 single 1.500 0.020
XT2 H24 C24 single 1.099 0.020
XT2 C41 C25 double 1.320 0.020
XT2 C26 C25 single 1.500 0.020
XT2 C27 C26 single 1.524 0.020
XT2 H26 C26 single 1.099 0.020
XT2 C28 C27 single 1.524 0.020
XT2 H27 C27 single 1.099 0.020
XT2 C29 C28 single 1.524 0.020
XT2 H28 C28 single 1.092 0.020
XT2 H28A C28 single 1.092 0.020
XT2 C30 C29 single 1.524 0.020
XT2 C40 C29 single 1.524 0.020
XT2 H29 C29 single 1.099 0.020
XT2 C31 C30 single 1.524 0.020
XT2 H30 C30 single 1.099 0.020
XT2 C32 C31 single 1.524 0.020
XT2 H31 C31 single 1.092 0.020
XT2 H31A C31 single 1.092 0.020
XT2 C33 C32 single 1.524 0.020
XT2 H32 C32 single 1.092 0.020
XT2 H32A C32 single 1.092 0.020
XT2 C34 C33 single 1.524 0.020
XT2 H33 C33 single 1.092 0.020
XT2 H33A C33 single 1.092 0.020
XT2 C35 C34 single 1.524 0.020
XT2 C45 C35 single 1.524 0.020
XT2 C36 C35 single 1.524 0.020
XT2 H35 C35 single 1.099 0.020
XT2 C37 C36 single 1.524 0.020
XT2 H36 C36 single 1.092 0.020
XT2 H36A C36 single 1.092 0.020
XT2 C38 C37 single 1.524 0.020
XT2 H37 C37 single 1.092 0.020
XT2 H37A C37 single 1.092 0.020
XT2 H38 C38 single 1.092 0.020
XT2 H38A C38 single 1.092 0.020
XT2 H40 C40 single 1.059 0.020
XT2 H40A C40 single 1.059 0.020
XT2 H40B C40 single 1.059 0.020
XT2 H41 C41 single 1.077 0.020
XT2 H41A C41 single 1.077 0.020
XT2 H42 C42 single 1.059 0.020
XT2 H42A C42 single 1.059 0.020
XT2 H42B C42 single 1.059 0.020
XT2 H43 C43 single 1.059 0.020
XT2 H43A C43 single 1.059 0.020
XT2 H43B C43 single 1.059 0.020
XT2 H44 C44 single 1.059 0.020
XT2 H44A C44 single 1.059 0.020
XT2 H44B C44 single 1.059 0.020
XT2 H45 C45 single 1.059 0.020
XT2 H45A C45 single 1.059 0.020
XT2 H45B C45 single 1.059 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
XT2 O2 C1 O1 123.000 3.000
XT2 O2 C1 C2 118.500 3.000
XT2 O1 C1 C2 118.500 3.000
XT2 C1 C2 O3 109.470 3.000
XT2 C1 C2 C44 109.470 3.000
XT2 C1 C2 C3 109.470 3.000
XT2 O3 C2 C44 109.470 3.000
XT2 O3 C2 C3 109.470 3.000
XT2 C44 C2 C3 111.000 3.000
XT2 C2 O3 HO3 109.470 3.000
XT2 C2 C44 H44B 109.470 3.000
XT2 C2 C44 H44A 109.470 3.000
XT2 C2 C44 H44 109.470 3.000
XT2 H44B C44 H44A 109.470 3.000
XT2 H44B C44 H44 109.470 3.000
XT2 H44A C44 H44 109.470 3.000
XT2 C2 C3 H3 109.470 3.000
XT2 C2 C3 H3A 109.470 3.000
XT2 C2 C3 C4 111.000 3.000
XT2 H3 C3 H3A 107.900 3.000
XT2 H3 C3 C4 109.470 3.000
XT2 H3A C3 C4 109.470 3.000
XT2 C3 C4 H4 108.340 3.000
XT2 C3 C4 C5 109.470 3.000
XT2 C3 C4 O4 109.470 3.000
XT2 H4 C4 C5 108.340 3.000
XT2 H4 C4 O4 109.470 3.000
XT2 C5 C4 O4 109.470 3.000
XT2 C4 C5 H5 109.470 3.000
XT2 C4 C5 H5A 109.470 3.000
XT2 C4 C5 C6 111.000 3.000
XT2 H5 C5 H5A 107.900 3.000
XT2 H5 C5 C6 109.470 3.000
XT2 H5A C5 C6 109.470 3.000
XT2 C5 C6 H6 109.470 3.000
XT2 C5 C6 H6A 109.470 3.000
XT2 C5 C6 C7 111.000 3.000
XT2 H6 C6 H6A 107.900 3.000
XT2 H6 C6 C7 109.470 3.000
XT2 H6A C6 C7 109.470 3.000
XT2 C6 C7 H7 108.340 3.000
XT2 C6 C7 O5 109.470 3.000
XT2 C6 C7 C8 111.000 3.000
XT2 H7 C7 O5 109.470 3.000
XT2 H7 C7 C8 108.340 3.000
XT2 O5 C7 C8 109.470 3.000
XT2 C7 O5 HO5 109.470 3.000
XT2 C7 C8 O4 109.470 3.000
XT2 C7 C8 C9 109.470 3.000
XT2 C7 C8 O6 109.470 3.000
XT2 O4 C8 C9 109.470 3.000
XT2 O4 C8 O6 109.500 3.000
XT2 C9 C8 O6 109.470 3.000
XT2 C8 O4 C4 111.800 3.000
XT2 C8 C9 H9 120.000 3.000
XT2 C8 C9 C10 120.500 3.000
XT2 H9 C9 C10 120.000 3.000
XT2 C9 C10 C43 120.000 3.000
XT2 C9 C10 C11 120.000 3.000
XT2 C43 C10 C11 120.000 3.000
XT2 C10 C43 H43B 109.470 3.000
XT2 C10 C43 H43A 109.470 3.000
XT2 C10 C43 H43 109.470 3.000
XT2 H43B C43 H43A 109.470 3.000
XT2 H43B C43 H43 109.470 3.000
XT2 H43A C43 H43 109.470 3.000
XT2 C10 C11 H11 109.470 3.000
XT2 C10 C11 H11A 109.470 3.000
XT2 C10 C11 C12 109.470 3.000
XT2 H11 C11 H11A 107.900 3.000
XT2 H11 C11 C12 109.470 3.000
XT2 H11A C11 C12 109.470 3.000
XT2 C11 C12 H12 108.340 3.000
XT2 C11 C12 O6 109.470 3.000
XT2 C11 C12 C13 111.000 3.000
XT2 H12 C12 O6 109.470 3.000
XT2 H12 C12 C13 108.340 3.000
XT2 O6 C12 C13 109.470 3.000
XT2 C12 O6 C8 111.800 3.000
XT2 C12 C13 H13 108.340 3.000
XT2 C12 C13 C42 111.000 3.000
XT2 C12 C13 C14 109.470 3.000
XT2 H13 C13 C42 108.340 3.000
XT2 H13 C13 C14 108.810 3.000
XT2 C42 C13 C14 109.470 3.000
XT2 C13 C42 H42B 109.470 3.000
XT2 C13 C42 H42A 109.470 3.000
XT2 C13 C42 H42 109.470 3.000
XT2 H42B C42 H42A 109.470 3.000
XT2 H42B C42 H42 109.470 3.000
XT2 H42A C42 H42 109.470 3.000
XT2 C13 C14 H14 120.000 3.000
XT2 C13 C14 C15 120.000 3.000
XT2 H14 C14 C15 120.000 3.000
XT2 C14 C15 H15 120.000 3.000
XT2 C14 C15 C16 120.000 3.000
XT2 H15 C15 C16 120.000 3.000
XT2 C15 C16 H16 108.810 3.000
XT2 C15 C16 C17 109.470 3.000
XT2 C15 C16 O7 109.500 3.000
XT2 H16 C16 C17 108.340 3.000
XT2 H16 C16 O7 109.470 3.000
XT2 C17 C16 O7 109.470 3.000
XT2 C16 C17 H17 109.470 3.000
XT2 C16 C17 H17A 109.470 3.000
XT2 C16 C17 C18 111.000 3.000
XT2 H17 C17 H17A 107.900 3.000
XT2 H17 C17 C18 109.470 3.000
XT2 H17A C17 C18 109.470 3.000
XT2 C17 C18 H18 109.470 3.000
XT2 C17 C18 H18A 109.470 3.000
XT2 C17 C18 C19 111.000 3.000
XT2 H18 C18 H18A 107.900 3.000
XT2 H18 C18 C19 109.470 3.000
XT2 H18A C18 C19 109.470 3.000
XT2 C18 C19 O7 109.470 3.000
XT2 C18 C19 C20 111.000 3.000
XT2 C18 C19 O8 109.470 3.000
XT2 O7 C19 C20 109.470 3.000
XT2 O7 C19 O8 109.500 3.000
XT2 C20 C19 O8 109.470 3.000
XT2 C19 O7 C16 111.800 3.000
XT2 C19 C20 H20 109.470 3.000
XT2 C19 C20 H20A 109.470 3.000
XT2 C19 C20 C21 111.000 3.000
XT2 H20 C20 H20A 107.900 3.000
XT2 H20 C20 C21 109.470 3.000
XT2 H20A C20 C21 109.470 3.000
XT2 C20 C21 H21 109.470 3.000
XT2 C20 C21 H21A 109.470 3.000
XT2 C20 C21 C22 111.000 3.000
XT2 H21 C21 H21A 107.900 3.000
XT2 H21 C21 C22 109.470 3.000
XT2 H21A C21 C22 109.470 3.000
XT2 C21 C22 H22 108.340 3.000
XT2 C21 C22 C23 111.000 3.000
XT2 C21 C22 O9 109.470 3.000
XT2 H22 C22 C23 108.340 3.000
XT2 H22 C22 O9 109.470 3.000
XT2 C23 C22 O9 109.470 3.000
XT2 C22 C23 H23 108.340 3.000
XT2 C22 C23 O8 109.470 3.000
XT2 C22 C23 C24 111.000 3.000
XT2 H23 C23 O8 109.470 3.000
XT2 H23 C23 C24 108.340 3.000
XT2 O8 C23 C24 109.470 3.000
XT2 C23 O8 C19 111.800 3.000
XT2 C23 C24 H24 108.340 3.000
XT2 C23 C24 O10 109.470 3.000
XT2 C23 C24 C25 109.470 3.000
XT2 H24 C24 O10 109.470 3.000
XT2 H24 C24 C25 108.810 3.000
XT2 O10 C24 C25 109.470 3.000
XT2 C24 O10 HO10 109.470 3.000
XT2 C24 C25 C41 120.000 3.000
XT2 C24 C25 C26 120.000 3.000
XT2 C41 C25 C26 120.000 3.000
XT2 C25 C41 H41A 120.000 3.000
XT2 C25 C41 H41 120.000 3.000
XT2 H41A C41 H41 120.000 3.000
XT2 C25 C26 H26 108.810 3.000
XT2 C25 C26 O9 109.470 3.000
XT2 C25 C26 C27 109.470 3.000
XT2 H26 C26 O9 109.470 3.000
XT2 H26 C26 C27 108.340 3.000
XT2 O9 C26 C27 109.470 3.000
XT2 C26 O9 C22 111.800 3.000
XT2 C26 C27 H27 108.340 3.000
XT2 C26 C27 O11 109.470 3.000
XT2 C26 C27 C28 111.000 3.000
XT2 H27 C27 O11 109.470 3.000
XT2 H27 C27 C28 108.340 3.000
XT2 O11 C27 C28 109.470 3.000
XT2 C27 O11 HO11 109.470 3.000
XT2 C27 C28 H28 109.470 3.000
XT2 C27 C28 H28A 109.470 3.000
XT2 C27 C28 C29 111.000 3.000
XT2 H28 C28 H28A 107.900 3.000
XT2 H28 C28 C29 109.470 3.000
XT2 H28A C28 C29 109.470 3.000
XT2 C28 C29 H29 108.340 3.000
XT2 C28 C29 C40 111.000 3.000
XT2 C28 C29 C30 111.000 3.000
XT2 H29 C29 C40 108.340 3.000
XT2 H29 C29 C30 108.340 3.000
XT2 C40 C29 C30 111.000 3.000
XT2 C29 C40 H40B 109.470 3.000
XT2 C29 C40 H40A 109.470 3.000
XT2 C29 C40 H40 109.470 3.000
XT2 H40B C40 H40A 109.470 3.000
XT2 H40B C40 H40 109.470 3.000
XT2 H40A C40 H40 109.470 3.000
XT2 C29 C30 H30 108.340 3.000
XT2 C29 C30 C31 111.000 3.000
XT2 C29 C30 O12 109.470 3.000
XT2 H30 C30 C31 108.340 3.000
XT2 H30 C30 O12 109.470 3.000
XT2 C31 C30 O12 109.470 3.000
XT2 C30 C31 H31 109.470 3.000
XT2 C30 C31 H31A 109.470 3.000
XT2 C30 C31 C32 111.000 3.000
XT2 H31 C31 H31A 107.900 3.000
XT2 H31 C31 C32 109.470 3.000
XT2 H31A C31 C32 109.470 3.000
XT2 C31 C32 H32 109.470 3.000
XT2 C31 C32 H32A 109.470 3.000
XT2 C31 C32 C33 111.000 3.000
XT2 H32 C32 H32A 107.900 3.000
XT2 H32 C32 C33 109.470 3.000
XT2 H32A C32 C33 109.470 3.000
XT2 C32 C33 H33 109.470 3.000
XT2 C32 C33 H33A 109.470 3.000
XT2 C32 C33 C34 111.000 3.000
XT2 H33 C33 H33A 107.900 3.000
XT2 H33 C33 C34 109.470 3.000
XT2 H33A C33 C34 109.470 3.000
XT2 C33 C34 O12 109.470 3.000
XT2 C33 C34 C35 111.000 3.000
XT2 C33 C34 O13 109.470 3.000
XT2 O12 C34 C35 109.470 3.000
XT2 O12 C34 O13 109.500 3.000
XT2 C35 C34 O13 109.470 3.000
XT2 C34 O12 C30 111.800 3.000
XT2 C34 C35 H35 108.340 3.000
XT2 C34 C35 C45 111.000 3.000
XT2 C34 C35 C36 111.000 3.000
XT2 H35 C35 C45 108.340 3.000
XT2 H35 C35 C36 108.340 3.000
XT2 C45 C35 C36 111.000 3.000
XT2 C35 C45 H45B 109.470 3.000
XT2 C35 C45 H45A 109.470 3.000
XT2 C35 C45 H45 109.470 3.000
XT2 H45B C45 H45A 109.470 3.000
XT2 H45B C45 H45 109.470 3.000
XT2 H45A C45 H45 109.470 3.000
XT2 C35 C36 H36 109.470 3.000
XT2 C35 C36 H36A 109.470 3.000
XT2 C35 C36 C37 111.000 3.000
XT2 H36 C36 H36A 107.900 3.000
XT2 H36 C36 C37 109.470 3.000
XT2 H36A C36 C37 109.470 3.000
XT2 C36 C37 H37 109.470 3.000
XT2 C36 C37 H37A 109.470 3.000
XT2 C36 C37 C38 111.000 3.000
XT2 H37 C37 H37A 107.900 3.000
XT2 H37 C37 C38 109.470 3.000
XT2 H37A C37 C38 109.470 3.000
XT2 C37 C38 H38A 109.470 3.000
XT2 C37 C38 H38 109.470 3.000
XT2 C37 C38 O13 109.470 3.000
XT2 H38A C38 H38 107.900 3.000
XT2 H38A C38 O13 109.470 3.000
XT2 H38 C38 O13 109.470 3.000
XT2 C38 O13 C34 111.800 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
XT2 var_1 O2 C1 C2 C3 25.240 20.000 1
XT2 var_2 C1 C2 O3 HO3 -60.056 20.000 1
XT2 var_3 C1 C2 C44 H44 67.931 20.000 1
XT2 var_4 C1 C2 C3 C4 175.611 20.000 1
XT2 var_5 C2 C3 C4 C5 -173.358 20.000 3
XT2 var_6 C3 C4 O4 C8 180.000 20.000 1
XT2 var_7 C3 C4 C5 C6 180.000 20.000 3
XT2 var_8 C4 C5 C6 C7 60.000 20.000 3
XT2 var_9 C5 C6 C7 C8 -60.000 20.000 3
XT2 var_10 C6 C7 O5 HO5 -59.993 20.000 1
XT2 var_11 C6 C7 C8 C9 180.000 20.000 1
XT2 var_12 C7 C8 O4 C4 -60.000 20.000 1
XT2 var_13 C7 C8 C9 C10 150.000 20.000 1
XT2 var_14 C8 C9 C10 C11 0.000 20.000 1
XT2 var_15 C9 C10 C43 H43 0.014 20.000 1
XT2 var_16 C9 C10 C11 C12 30.000 20.000 3
XT2 var_17 C10 C11 C12 C13 180.000 20.000 3
XT2 var_18 C11 C12 O6 C8 60.000 20.000 1
XT2 var_19 C12 O6 C8 C7 180.000 20.000 1
XT2 var_20 C11 C12 C13 C14 178.911 20.000 3
XT2 var_21 C12 C13 C42 H42 59.997 20.000 3
XT2 var_22 C12 C13 C14 C15 -119.971 20.000 1
XT2 CONST_1 C13 C14 C15 C16 179.956 0.000 0
XT2 var_23 C14 C15 C16 C17 120.658 20.000 1
XT2 var_24 C15 C16 C17 C18 120.000 20.000 3
XT2 var_25 C16 C17 C18 C19 30.000 20.000 3
XT2 var_26 C17 C18 C19 C20 -150.000 20.000 1
XT2 var_27 C18 C19 O7 C16 30.000 20.000 1
XT2 var_28 C19 O7 C16 C15 -150.000 20.000 1
XT2 var_29 C18 C19 C20 C21 180.000 20.000 1
XT2 var_30 C19 C20 C21 C22 60.000 20.000 3
XT2 var_31 C20 C21 C22 C23 -60.000 20.000 3
XT2 var_32 C21 C22 C23 C24 180.000 20.000 3
XT2 var_33 C22 C23 O8 C19 -60.000 20.000 1
XT2 var_34 C23 O8 C19 C18 180.000 20.000 1
XT2 var_35 C22 C23 C24 C25 60.000 20.000 3
XT2 var_36 C23 C24 O10 HO10 179.964 20.000 1
XT2 var_37 C23 C24 C25 C26 -60.000 20.000 3
XT2 CONST_2 C24 C25 C41 H41 0.046 0.000 0
XT2 var_38 C24 C25 C26 C27 -60.000 20.000 3
XT2 var_39 C25 C26 O9 C22 -60.000 20.000 1
XT2 var_40 C26 O9 C22 C21 180.000 20.000 1
XT2 var_41 C25 C26 C27 C28 -55.529 20.000 3
XT2 var_42 C26 C27 O11 HO11 55.091 20.000 1
XT2 var_43 C26 C27 C28 C29 175.008 20.000 3
XT2 var_44 C27 C28 C29 C30 174.990 20.000 3
XT2 var_45 C28 C29 C40 H40 59.989 20.000 3
XT2 var_46 C28 C29 C30 C31 -175.052 20.000 3
XT2 var_47 C29 C30 C31 C32 180.000 20.000 3
XT2 var_48 C30 C31 C32 C33 60.000 20.000 3
XT2 var_49 C31 C32 C33 C34 -60.000 20.000 3
XT2 var_50 C32 C33 C34 C35 180.000 20.000 1
XT2 var_51 C33 C34 O12 C30 -60.000 20.000 1
XT2 var_52 C34 O12 C30 C29 180.000 20.000 1
XT2 var_53 C33 C34 C35 C36 180.000 20.000 1
XT2 var_54 C34 C35 C45 H45 60.014 20.000 3
XT2 var_55 C34 C35 C36 C37 -60.000 20.000 3
XT2 var_56 C35 C36 C37 C38 60.000 20.000 3
XT2 var_57 C36 C37 C38 O13 -60.000 20.000 3
XT2 var_58 C37 C38 O13 C34 60.000 20.000 1
XT2 var_59 C38 O13 C34 C33 180.000 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
XT2 chir_01 C2 C1 C3 O3 negativ
XT2 chir_02 C4 C3 O4 C5 negativ
XT2 chir_03 C7 O5 C6 C8 positiv
XT2 chir_04 C8 O4 O6 C7 positiv
XT2 chir_05 C12 O6 C11 C13 negativ
XT2 chir_06 C13 C12 C14 C42 negativ
XT2 chir_07 C16 O7 C15 C17 negativ
XT2 chir_08 C19 O7 O8 C18 negativ
XT2 chir_09 C22 O9 C21 C23 positiv
XT2 chir_10 C23 O8 C22 C24 positiv
XT2 chir_11 C24 O10 C23 C25 negativ
XT2 chir_12 C26 O9 C25 C27 negativ
XT2 chir_13 C27 O11 C26 C28 positiv
XT2 chir_14 C29 C28 C30 C40 negativ
XT2 chir_15 C30 O12 C29 C31 positiv
XT2 chir_16 C34 O12 O13 C33 positiv
XT2 chir_17 C35 C34 C36 C45 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
XT2 plan-1 C1 0.020
XT2 plan-1 O1 0.020
XT2 plan-1 C2 0.020
XT2 plan-1 O2 0.020
XT2 plan-2 C9 0.020
XT2 plan-2 C8 0.020
XT2 plan-2 C10 0.020
XT2 plan-2 H9 0.020
XT2 plan-3 C10 0.020
XT2 plan-3 C9 0.020
XT2 plan-3 C11 0.020
XT2 plan-3 C43 0.020
XT2 plan-3 H9 0.020
XT2 plan-4 C14 0.020
XT2 plan-4 C13 0.020
XT2 plan-4 C15 0.020
XT2 plan-4 H14 0.020
XT2 plan-4 C16 0.020
XT2 plan-4 H15 0.020
XT2 plan-5 C25 0.020
XT2 plan-5 C24 0.020
XT2 plan-5 C26 0.020
XT2 plan-5 C41 0.020
XT2 plan-5 H41 0.020
XT2 plan-5 H41A 0.020
# ------------------------------------------------------
|
