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
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
|
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
PXT PXT 'PECTENOTOXIN-2 ' non-polymer 129 61 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXT
#
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
PXT O6 O O 0.000 0.000 0.000 0.000
PXT C14 C C 0.000 -0.761 -0.696 0.631
PXT C15 C CH1 0.000 -1.061 -0.650 2.111
PXT H15 H H 0.000 -0.202 -1.076 2.648
PXT O5 O O2 0.000 -2.207 -1.484 2.361
PXT C12 C CT 0.000 -2.269 -2.488 1.307
PXT C42 C CH3 0.000 -1.400 -3.664 1.757
PXT H423 H H 0.000 -0.404 -3.333 1.904
PXT H422 H H 0.000 -1.778 -4.056 2.666
PXT H421 H H 0.000 -1.413 -4.420 1.015
PXT C13 C CH2 0.000 -1.613 -1.829 0.077
PXT H132 H H 0.000 -2.363 -1.421 -0.604
PXT H131 H H 0.000 -0.978 -2.534 -0.462
PXT C16 C CH1 0.000 -1.288 0.759 2.621
PXT H16 H H 0.000 -1.428 0.702 3.710
PXT C17 C CH2 0.000 -0.057 1.630 2.353
PXT H172 H H 0.000 0.217 1.571 1.298
PXT H171 H H 0.000 0.780 1.289 2.965
PXT O7 O O2 0.000 -2.454 1.369 2.062
PXT C21 C CT 0.000 -2.647 2.745 2.460
PXT C20 C CH2 0.000 -2.450 2.817 3.990
PXT H201 H H 0.000 -2.712 1.878 4.481
PXT H202 H H 0.000 -3.022 3.633 4.438
PXT C19 C CH2 0.000 -0.938 3.089 4.165
PXT H192 H H 0.000 -0.440 2.306 4.741
PXT H191 H H 0.000 -0.741 4.059 4.625
PXT O8 O O2 0.000 -1.529 3.483 1.910
PXT C18 C CT 0.000 -0.398 3.086 2.714
PXT C43 C CH3 0.000 0.803 4.019 2.540
PXT H433 H H 0.000 1.599 3.692 3.158
PXT H432 H H 0.000 1.117 4.008 1.528
PXT H431 H H 0.000 0.529 5.006 2.812
PXT C22 C CH1 0.000 -3.987 3.295 2.012
PXT H22 H H 0.000 -4.691 2.466 1.852
PXT C23 C CH2 0.000 -4.581 4.289 3.027
PXT H231 H H 0.000 -3.820 4.932 3.474
PXT H232 H H 0.000 -5.144 3.790 3.817
PXT C24 C CH2 0.000 -5.543 5.146 2.167
PXT H241 H H 0.000 -5.425 6.215 2.359
PXT H242 H H 0.000 -6.588 4.864 2.314
PXT C25 C CT 0.000 -5.122 4.832 0.714
PXT O9 O O2 0.000 -3.876 4.074 0.805
PXT C44 C CH3 0.000 -4.859 6.123 -0.039
PXT H443 H H 0.000 -5.754 6.684 -0.098
PXT H442 H H 0.000 -4.122 6.684 0.473
PXT H441 H H 0.000 -4.517 5.897 -1.015
PXT C26 C CH2 0.000 -6.137 3.912 0.054
PXT H261 H H 0.000 -6.591 3.331 0.859
PXT H262 H H 0.000 -5.567 3.247 -0.598
PXT C27 C CH1 0.000 -7.224 4.601 -0.750
PXT H27 H H 0.000 -7.424 5.581 -0.295
PXT C45 C CH3 0.000 -6.795 4.819 -2.207
PXT H453 H H 0.000 -7.606 5.217 -2.760
PXT H452 H H 0.000 -5.982 5.499 -2.239
PXT H451 H H 0.000 -6.498 3.895 -2.632
PXT C28 C C1 0.000 -8.496 3.794 -0.723
PXT H28 H H 0.000 -9.372 4.279 -0.327
PXT C29 C C 0.000 -8.638 2.549 -1.140
PXT C46 C CH3 0.000 -7.486 1.720 -1.650
PXT H463 H H 0.000 -7.821 1.091 -2.434
PXT H462 H H 0.000 -6.722 2.358 -2.013
PXT H461 H H 0.000 -7.102 1.124 -0.862
PXT C30 C C1 0.000 -9.983 1.940 -1.071
PXT H30 H H 0.000 -10.746 2.441 -0.499
PXT C31 C C1 0.000 -10.290 0.807 -1.680
PXT H31 H H 0.000 -9.556 0.312 -2.294
PXT C32 C CH1 0.000 -11.668 0.202 -1.520
PXT H32 H H 0.000 -12.081 0.460 -0.534
PXT C33 C CH1 0.000 -11.551 -1.328 -1.661
PXT H33 H H 0.000 -12.124 -1.819 -0.862
PXT C34 C CH2 0.000 -12.183 -1.653 -3.028
PXT H341 H H 0.000 -13.066 -2.286 -2.924
PXT H342 H H 0.000 -11.468 -2.134 -3.699
PXT C35 C CH1 0.000 -12.593 -0.291 -3.607
PXT H35 H H 0.000 -11.898 -0.004 -4.408
PXT O11 O O2 0.000 -12.535 0.670 -2.550
PXT C36 C CT 0.000 -14.016 -0.369 -4.163
PXT C37 C C 0.000 -14.449 0.994 -4.620
PXT O13 O OH1 0.000 -13.578 1.746 -5.339
PXT HO13 H H 0.000 -13.986 2.595 -5.565
PXT C38 C C 0.000 -15.627 1.491 -4.357
PXT C47 C CH3 0.000 -15.967 2.867 -4.868
PXT H473 H H 0.000 -15.286 3.572 -4.467
PXT H472 H H 0.000 -15.904 2.878 -5.925
PXT H471 H H 0.000 -16.952 3.122 -4.571
PXT C39 C CH2 0.000 -16.657 0.737 -3.561
PXT H391 H H 0.000 -17.634 0.848 -4.037
PXT H392 H H 0.000 -16.700 1.143 -2.548
PXT C40 C CH2 0.000 -16.280 -0.745 -3.504
PXT H402 H H 0.000 -16.438 -1.208 -4.481
PXT H401 H H 0.000 -16.891 -1.257 -2.757
PXT O14 O O2 0.000 -14.897 -0.847 -3.143
PXT O12 O OH1 0.000 -14.042 -1.271 -5.271
PXT HO12 H H 0.000 -14.941 -1.322 -5.623
PXT O10 O O2 -0.500 -10.126 -1.776 -1.606
PXT C1 C C 0.000 -9.762 -2.742 -0.899
PXT O1 O O -0.500 -10.602 -3.463 -0.316
PXT C2 C CH1 0.000 -8.288 -3.025 -0.746
PXT H2 H H 0.000 -7.921 -2.559 0.180
PXT C41 C CH3 0.000 -7.535 -2.439 -1.942
PXT H413 H H 0.000 -7.700 -1.393 -1.987
PXT H412 H H 0.000 -6.498 -2.627 -1.835
PXT H411 H H 0.000 -7.884 -2.889 -2.835
PXT C3 C CH1 0.000 -8.047 -4.536 -0.683
PXT H3 H H 0.000 -8.830 -5.051 -1.256
PXT O2 O O2 0.000 -6.776 -4.837 -1.250
PXT C4 C CH2 0.000 -8.105 -4.996 0.772
PXT H41 H H 0.000 -9.127 -4.886 1.139
PXT H42 H H 0.000 -7.436 -4.372 1.368
PXT C5 C CH2 0.000 -7.676 -6.455 0.885
PXT H51 H H 0.000 -8.407 -7.078 0.363
PXT H52 H H 0.000 -7.649 -6.734 1.940
PXT C6 C CH2 0.000 -6.296 -6.662 0.266
PXT H61 H H 0.000 -6.364 -7.441 -0.496
PXT H62 H H 0.000 -5.603 -6.979 1.049
PXT C7 C CT 0.000 -5.791 -5.368 -0.369
PXT C8 C CH2 0.000 -4.513 -5.666 -1.177
PXT H81 H H 0.000 -4.642 -5.428 -2.235
PXT H82 H H 0.000 -4.208 -6.710 -1.075
PXT C9 C CH2 0.000 -3.434 -4.752 -0.571
PXT H92 H H 0.000 -3.243 -3.878 -1.198
PXT H91 H H 0.000 -2.498 -5.287 -0.398
PXT O3 O O2 0.000 -5.456 -4.423 0.644
PXT C10 C CH1 0.000 -4.023 -4.300 0.773
PXT H10 H H 0.000 -3.656 -4.942 1.586
PXT C11 C CH1 0.000 -3.712 -2.849 1.067
PXT H11 H H 0.000 -4.261 -2.585 1.982
PXT O4 O OH1 0.000 -4.247 -2.044 0.017
PXT HO4 H H 0.000 -5.204 -2.173 -0.029
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
PXT O6 n/a C14 START
PXT C14 O6 C15 .
PXT C15 C14 C16 .
PXT H15 C15 . .
PXT O5 C15 C12 .
PXT C12 O5 C13 .
PXT C42 C12 H421 .
PXT H423 C42 . .
PXT H422 C42 . .
PXT H421 C42 . .
PXT C13 C12 H131 .
PXT H132 C13 . .
PXT H131 C13 . .
PXT C16 C15 O7 .
PXT H16 C16 . .
PXT C17 C16 H171 .
PXT H172 C17 . .
PXT H171 C17 . .
PXT O7 C16 C21 .
PXT C21 O7 C22 .
PXT C20 C21 C19 .
PXT H201 C20 . .
PXT H202 C20 . .
PXT C19 C20 H191 .
PXT H192 C19 . .
PXT H191 C19 . .
PXT O8 C21 C18 .
PXT C18 O8 C43 .
PXT C43 C18 H431 .
PXT H433 C43 . .
PXT H432 C43 . .
PXT H431 C43 . .
PXT C22 C21 C23 .
PXT H22 C22 . .
PXT C23 C22 C24 .
PXT H231 C23 . .
PXT H232 C23 . .
PXT C24 C23 C25 .
PXT H241 C24 . .
PXT H242 C24 . .
PXT C25 C24 C26 .
PXT O9 C25 . .
PXT C44 C25 H441 .
PXT H443 C44 . .
PXT H442 C44 . .
PXT H441 C44 . .
PXT C26 C25 C27 .
PXT H261 C26 . .
PXT H262 C26 . .
PXT C27 C26 C28 .
PXT H27 C27 . .
PXT C45 C27 H451 .
PXT H453 C45 . .
PXT H452 C45 . .
PXT H451 C45 . .
PXT C28 C27 C29 .
PXT H28 C28 . .
PXT C29 C28 C30 .
PXT C46 C29 H461 .
PXT H463 C46 . .
PXT H462 C46 . .
PXT H461 C46 . .
PXT C30 C29 C31 .
PXT H30 C30 . .
PXT C31 C30 C32 .
PXT H31 C31 . .
PXT C32 C31 C33 .
PXT H32 C32 . .
PXT C33 C32 O10 .
PXT H33 C33 . .
PXT C34 C33 C35 .
PXT H341 C34 . .
PXT H342 C34 . .
PXT C35 C34 C36 .
PXT H35 C35 . .
PXT O11 C35 . .
PXT C36 C35 O12 .
PXT C37 C36 C38 .
PXT O13 C37 HO13 .
PXT HO13 O13 . .
PXT C38 C37 C39 .
PXT C47 C38 H471 .
PXT H473 C47 . .
PXT H472 C47 . .
PXT H471 C47 . .
PXT C39 C38 C40 .
PXT H391 C39 . .
PXT H392 C39 . .
PXT C40 C39 O14 .
PXT H402 C40 . .
PXT H401 C40 . .
PXT O14 C40 . .
PXT O12 C36 HO12 .
PXT HO12 O12 . .
PXT O10 C33 C1 .
PXT C1 O10 C2 .
PXT O1 C1 . .
PXT C2 C1 C3 .
PXT H2 C2 . .
PXT C41 C2 H411 .
PXT H413 C41 . .
PXT H412 C41 . .
PXT H411 C41 . .
PXT C3 C2 C4 .
PXT H3 C3 . .
PXT O2 C3 . .
PXT C4 C3 C5 .
PXT H41 C4 . .
PXT H42 C4 . .
PXT C5 C4 C6 .
PXT H51 C5 . .
PXT H52 C5 . .
PXT C6 C5 C7 .
PXT H61 C6 . .
PXT H62 C6 . .
PXT C7 C6 O3 .
PXT C8 C7 C9 .
PXT H81 C8 . .
PXT H82 C8 . .
PXT C9 C8 H91 .
PXT H92 C9 . .
PXT H91 C9 . .
PXT O3 C7 C10 .
PXT C10 O3 C11 .
PXT H10 C10 . .
PXT C11 C10 O4 .
PXT H11 C11 . .
PXT O4 C11 HO4 .
PXT HO4 O4 . END
PXT C7 O2 . ADD
PXT C11 C12 . ADD
PXT C13 C14 . ADD
PXT C18 C17 . ADD
PXT C18 C19 . ADD
PXT C10 C9 . ADD
PXT C22 O9 . ADD
PXT C32 O11 . ADD
PXT C36 O14 . 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
PXT C7 C6 single 1.524 0.020
PXT C7 O2 single 1.426 0.020
PXT C8 C7 single 1.524 0.020
PXT O3 C7 single 1.426 0.020
PXT O4 C11 single 1.432 0.020
PXT C11 C10 single 1.524 0.020
PXT C11 C12 single 1.524 0.020
PXT H11 C11 single 1.099 0.020
PXT O12 C36 single 1.432 0.020
PXT HO12 O12 single 0.967 0.020
PXT C13 C12 single 1.524 0.020
PXT C13 C14 single 1.510 0.020
PXT H131 C13 single 1.092 0.020
PXT H132 C13 single 1.092 0.020
PXT C18 O8 single 1.426 0.020
PXT C18 C19 single 1.524 0.020
PXT C18 C17 single 1.524 0.020
PXT C43 C18 single 1.524 0.020
PXT C15 C14 single 1.500 0.020
PXT C14 O6 double 1.220 0.020
PXT O5 C15 single 1.426 0.020
PXT C16 C15 single 1.524 0.020
PXT H15 C15 single 1.099 0.020
PXT C17 C16 single 1.524 0.020
PXT H171 C17 single 1.092 0.020
PXT H172 C17 single 1.092 0.020
PXT O1 C1 deloc 1.220 0.020
PXT C12 O5 single 1.426 0.020
PXT C42 C12 single 1.524 0.020
PXT H421 C42 single 1.059 0.020
PXT H422 C42 single 1.059 0.020
PXT H423 C42 single 1.059 0.020
PXT HO4 O4 single 0.967 0.020
PXT C10 O3 single 1.426 0.020
PXT C10 C9 single 1.524 0.020
PXT H10 C10 single 1.099 0.020
PXT C9 C8 single 1.524 0.020
PXT H91 C9 single 1.092 0.020
PXT H92 C9 single 1.092 0.020
PXT H81 C8 single 1.092 0.020
PXT H82 C8 single 1.092 0.020
PXT O2 C3 single 1.426 0.020
PXT C6 C5 single 1.524 0.020
PXT H61 C6 single 1.092 0.020
PXT H62 C6 single 1.092 0.020
PXT C5 C4 single 1.524 0.020
PXT H51 C5 single 1.092 0.020
PXT H52 C5 single 1.092 0.020
PXT C4 C3 single 1.524 0.020
PXT H41 C4 single 1.092 0.020
PXT H42 C4 single 1.092 0.020
PXT C3 C2 single 1.524 0.020
PXT H3 C3 single 1.099 0.020
PXT C2 C1 single 1.500 0.020
PXT C41 C2 single 1.524 0.020
PXT H2 C2 single 1.099 0.020
PXT H411 C41 single 1.059 0.020
PXT H412 C41 single 1.059 0.020
PXT H413 C41 single 1.059 0.020
PXT C1 O10 deloc 1.454 0.020
PXT O7 C16 single 1.426 0.020
PXT H16 C16 single 1.099 0.020
PXT H431 C43 single 1.059 0.020
PXT H432 C43 single 1.059 0.020
PXT H433 C43 single 1.059 0.020
PXT C19 C20 single 1.524 0.020
PXT H191 C19 single 1.092 0.020
PXT H192 C19 single 1.092 0.020
PXT O8 C21 single 1.426 0.020
PXT C22 C21 single 1.524 0.020
PXT C20 C21 single 1.524 0.020
PXT C21 O7 single 1.426 0.020
PXT H201 C20 single 1.092 0.020
PXT H202 C20 single 1.092 0.020
PXT C23 C22 single 1.524 0.020
PXT C22 O9 single 1.426 0.020
PXT H22 C22 single 1.099 0.020
PXT O9 C25 single 1.426 0.020
PXT C26 C25 single 1.524 0.020
PXT C25 C24 single 1.524 0.020
PXT C44 C25 single 1.524 0.020
PXT H441 C44 single 1.059 0.020
PXT H442 C44 single 1.059 0.020
PXT H443 C44 single 1.059 0.020
PXT C24 C23 single 1.524 0.020
PXT H241 C24 single 1.092 0.020
PXT H242 C24 single 1.092 0.020
PXT H231 C23 single 1.092 0.020
PXT H232 C23 single 1.092 0.020
PXT C27 C26 single 1.524 0.020
PXT H261 C26 single 1.092 0.020
PXT H262 C26 single 1.092 0.020
PXT C28 C27 single 1.510 0.020
PXT C45 C27 single 1.524 0.020
PXT H27 C27 single 1.099 0.020
PXT H451 C45 single 1.059 0.020
PXT H452 C45 single 1.059 0.020
PXT H453 C45 single 1.059 0.020
PXT C29 C28 double 1.340 0.020
PXT H28 C28 single 1.077 0.020
PXT C30 C29 single 1.475 0.020
PXT C46 C29 single 1.500 0.020
PXT H461 C46 single 1.059 0.020
PXT H462 C46 single 1.059 0.020
PXT H463 C46 single 1.059 0.020
PXT C31 C30 double 1.330 0.020
PXT H30 C30 single 1.077 0.020
PXT C32 C31 single 1.510 0.020
PXT H31 C31 single 1.077 0.020
PXT C33 C32 single 1.524 0.020
PXT C32 O11 single 1.426 0.020
PXT H32 C32 single 1.099 0.020
PXT O11 C35 single 1.426 0.020
PXT C35 C34 single 1.524 0.020
PXT C36 C35 single 1.524 0.020
PXT H35 C35 single 1.099 0.020
PXT C34 C33 single 1.524 0.020
PXT H341 C34 single 1.092 0.020
PXT H342 C34 single 1.092 0.020
PXT O10 C33 single 1.426 0.020
PXT H33 C33 single 1.099 0.020
PXT C37 C36 single 1.507 0.020
PXT C36 O14 single 1.426 0.020
PXT O14 C40 single 1.426 0.020
PXT C40 C39 single 1.524 0.020
PXT H401 C40 single 1.092 0.020
PXT H402 C40 single 1.092 0.020
PXT C39 C38 single 1.510 0.020
PXT H391 C39 single 1.092 0.020
PXT H392 C39 single 1.092 0.020
PXT C47 C38 single 1.500 0.020
PXT C38 C37 double 1.330 0.020
PXT H471 C47 single 1.059 0.020
PXT H472 C47 single 1.059 0.020
PXT H473 C47 single 1.059 0.020
PXT O13 C37 single 1.330 0.020
PXT HO13 O13 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
PXT O6 C14 C15 120.500 3.000
PXT O6 C14 C13 120.500 3.000
PXT C15 C14 C13 120.000 3.000
PXT C14 C15 H15 108.810 3.000
PXT C14 C15 O5 109.470 3.000
PXT C14 C15 C16 109.470 3.000
PXT H15 C15 O5 109.470 3.000
PXT H15 C15 C16 108.340 3.000
PXT O5 C15 C16 109.470 3.000
PXT C15 O5 C12 111.800 3.000
PXT O5 C12 C42 109.470 3.000
PXT O5 C12 C13 109.470 3.000
PXT O5 C12 C11 109.470 3.000
PXT C42 C12 C13 111.000 3.000
PXT C42 C12 C11 111.000 3.000
PXT C13 C12 C11 111.000 3.000
PXT C12 C42 H423 109.470 3.000
PXT C12 C42 H422 109.470 3.000
PXT C12 C42 H421 109.470 3.000
PXT H423 C42 H422 109.470 3.000
PXT H423 C42 H421 109.470 3.000
PXT H422 C42 H421 109.470 3.000
PXT C12 C13 H132 109.470 3.000
PXT C12 C13 H131 109.470 3.000
PXT C12 C13 C14 109.470 3.000
PXT H132 C13 H131 107.900 3.000
PXT H132 C13 C14 109.470 3.000
PXT H131 C13 C14 109.470 3.000
PXT C15 C16 H16 108.340 3.000
PXT C15 C16 C17 111.000 3.000
PXT C15 C16 O7 109.470 3.000
PXT H16 C16 C17 108.340 3.000
PXT H16 C16 O7 109.470 3.000
PXT C17 C16 O7 109.470 3.000
PXT C16 C17 H172 109.470 3.000
PXT C16 C17 H171 109.470 3.000
PXT C16 C17 C18 111.000 3.000
PXT H172 C17 H171 107.900 3.000
PXT H172 C17 C18 109.470 3.000
PXT H171 C17 C18 109.470 3.000
PXT C16 O7 C21 111.800 3.000
PXT O7 C21 C20 109.470 3.000
PXT O7 C21 O8 109.500 3.000
PXT O7 C21 C22 109.470 3.000
PXT C20 C21 O8 109.470 3.000
PXT C20 C21 C22 111.000 3.000
PXT O8 C21 C22 109.470 3.000
PXT C21 C20 H201 109.470 3.000
PXT C21 C20 H202 109.470 3.000
PXT C21 C20 C19 111.000 3.000
PXT H201 C20 H202 107.900 3.000
PXT H201 C20 C19 109.470 3.000
PXT H202 C20 C19 109.470 3.000
PXT C20 C19 H192 109.470 3.000
PXT C20 C19 H191 109.470 3.000
PXT C20 C19 C18 111.000 3.000
PXT H192 C19 H191 107.900 3.000
PXT H192 C19 C18 109.470 3.000
PXT H191 C19 C18 109.470 3.000
PXT C21 O8 C18 120.000 3.000
PXT O8 C18 C43 109.470 3.000
PXT O8 C18 C17 109.470 3.000
PXT O8 C18 C19 109.470 3.000
PXT C17 C18 C19 111.000 3.000
PXT C43 C18 C17 111.000 3.000
PXT C43 C18 C19 111.000 3.000
PXT C18 C43 H433 109.470 3.000
PXT C18 C43 H432 109.470 3.000
PXT C18 C43 H431 109.470 3.000
PXT H433 C43 H432 109.470 3.000
PXT H433 C43 H431 109.470 3.000
PXT H432 C43 H431 109.470 3.000
PXT C21 C22 H22 108.340 3.000
PXT C21 C22 C23 111.000 3.000
PXT C21 C22 O9 109.470 3.000
PXT H22 C22 C23 108.340 3.000
PXT H22 C22 O9 109.470 3.000
PXT C23 C22 O9 109.470 3.000
PXT C22 C23 H231 109.470 3.000
PXT C22 C23 H232 109.470 3.000
PXT C22 C23 C24 111.000 3.000
PXT H231 C23 H232 107.900 3.000
PXT H231 C23 C24 109.470 3.000
PXT H232 C23 C24 109.470 3.000
PXT C23 C24 H241 109.470 3.000
PXT C23 C24 H242 109.470 3.000
PXT C23 C24 C25 111.000 3.000
PXT H241 C24 H242 107.900 3.000
PXT H241 C24 C25 109.470 3.000
PXT H242 C24 C25 109.470 3.000
PXT C24 C25 O9 109.470 3.000
PXT C24 C25 C44 111.000 3.000
PXT C24 C25 C26 111.000 3.000
PXT O9 C25 C44 109.470 3.000
PXT O9 C25 C26 109.470 3.000
PXT C44 C25 C26 111.000 3.000
PXT C25 O9 C22 111.800 3.000
PXT C25 C44 H443 109.470 3.000
PXT C25 C44 H442 109.470 3.000
PXT C25 C44 H441 109.470 3.000
PXT H443 C44 H442 109.470 3.000
PXT H443 C44 H441 109.470 3.000
PXT H442 C44 H441 109.470 3.000
PXT C25 C26 H261 109.470 3.000
PXT C25 C26 H262 109.470 3.000
PXT C25 C26 C27 111.000 3.000
PXT H261 C26 H262 107.900 3.000
PXT H261 C26 C27 109.470 3.000
PXT H262 C26 C27 109.470 3.000
PXT C26 C27 H27 108.340 3.000
PXT C26 C27 C45 111.000 3.000
PXT C26 C27 C28 109.470 3.000
PXT H27 C27 C45 108.340 3.000
PXT H27 C27 C28 108.810 3.000
PXT C45 C27 C28 109.470 3.000
PXT C27 C45 H453 109.470 3.000
PXT C27 C45 H452 109.470 3.000
PXT C27 C45 H451 109.470 3.000
PXT H453 C45 H452 109.470 3.000
PXT H453 C45 H451 109.470 3.000
PXT H452 C45 H451 109.470 3.000
PXT C27 C28 H28 120.000 3.000
PXT C27 C28 C29 120.500 3.000
PXT H28 C28 C29 120.000 3.000
PXT C28 C29 C46 120.000 3.000
PXT C28 C29 C30 120.000 3.000
PXT C46 C29 C30 120.000 3.000
PXT C29 C46 H463 109.470 3.000
PXT C29 C46 H462 109.470 3.000
PXT C29 C46 H461 109.470 3.000
PXT H463 C46 H462 109.470 3.000
PXT H463 C46 H461 109.470 3.000
PXT H462 C46 H461 109.470 3.000
PXT C29 C30 H30 120.000 3.000
PXT C29 C30 C31 120.000 3.000
PXT H30 C30 C31 120.000 3.000
PXT C30 C31 H31 120.000 3.000
PXT C30 C31 C32 120.000 3.000
PXT H31 C31 C32 120.000 3.000
PXT C31 C32 H32 108.810 3.000
PXT C31 C32 C33 109.470 3.000
PXT C31 C32 O11 109.500 3.000
PXT H32 C32 C33 108.340 3.000
PXT H32 C32 O11 109.470 3.000
PXT C33 C32 O11 109.470 3.000
PXT C32 C33 H33 108.340 3.000
PXT C32 C33 C34 111.000 3.000
PXT C32 C33 O10 109.470 3.000
PXT H33 C33 C34 108.340 3.000
PXT H33 C33 O10 109.470 3.000
PXT C34 C33 O10 109.470 3.000
PXT C33 C34 H341 109.470 3.000
PXT C33 C34 H342 109.470 3.000
PXT C33 C34 C35 111.000 3.000
PXT H341 C34 H342 107.900 3.000
PXT H341 C34 C35 109.470 3.000
PXT H342 C34 C35 109.470 3.000
PXT C34 C35 H35 108.340 3.000
PXT C34 C35 O11 109.470 3.000
PXT C34 C35 C36 111.000 3.000
PXT H35 C35 O11 109.470 3.000
PXT H35 C35 C36 108.340 3.000
PXT O11 C35 C36 109.470 3.000
PXT C35 O11 C32 111.800 3.000
PXT C35 C36 C37 109.470 3.000
PXT C35 C36 O12 109.470 3.000
PXT C35 C36 O14 109.470 3.000
PXT C37 C36 O12 109.470 3.000
PXT C37 C36 O14 109.470 3.000
PXT O12 C36 O14 109.470 3.000
PXT C36 C37 O13 120.000 3.000
PXT C36 C37 C38 120.000 3.000
PXT O13 C37 C38 120.000 3.000
PXT C37 O13 HO13 109.470 3.000
PXT C37 C38 C47 120.000 3.000
PXT C37 C38 C39 120.000 3.000
PXT C47 C38 C39 120.000 3.000
PXT C38 C47 H473 109.470 3.000
PXT C38 C47 H472 109.470 3.000
PXT C38 C47 H471 109.470 3.000
PXT H473 C47 H472 109.470 3.000
PXT H473 C47 H471 109.470 3.000
PXT H472 C47 H471 109.470 3.000
PXT C38 C39 H391 109.470 3.000
PXT C38 C39 H392 109.470 3.000
PXT C38 C39 C40 109.470 3.000
PXT H391 C39 H392 107.900 3.000
PXT H391 C39 C40 109.470 3.000
PXT H392 C39 C40 109.470 3.000
PXT C39 C40 H402 109.470 3.000
PXT C39 C40 H401 109.470 3.000
PXT C39 C40 O14 109.470 3.000
PXT H402 C40 H401 107.900 3.000
PXT H402 C40 O14 109.470 3.000
PXT H401 C40 O14 109.470 3.000
PXT C40 O14 C36 111.800 3.000
PXT C36 O12 HO12 109.470 3.000
PXT C33 O10 C1 111.800 3.000
PXT O10 C1 O1 119.000 3.000
PXT O10 C1 C2 120.000 3.000
PXT O1 C1 C2 120.500 3.000
PXT C1 C2 H2 108.810 3.000
PXT C1 C2 C41 109.470 3.000
PXT C1 C2 C3 109.470 3.000
PXT H2 C2 C41 108.340 3.000
PXT H2 C2 C3 108.340 3.000
PXT C41 C2 C3 111.000 3.000
PXT C2 C41 H413 109.470 3.000
PXT C2 C41 H412 109.470 3.000
PXT C2 C41 H411 109.470 3.000
PXT H413 C41 H412 109.470 3.000
PXT H413 C41 H411 109.470 3.000
PXT H412 C41 H411 109.470 3.000
PXT C2 C3 H3 108.340 3.000
PXT C2 C3 O2 109.470 3.000
PXT C2 C3 C4 111.000 3.000
PXT H3 C3 O2 109.470 3.000
PXT H3 C3 C4 108.340 3.000
PXT O2 C3 C4 109.470 3.000
PXT C3 O2 C7 111.800 3.000
PXT C3 C4 H41 109.470 3.000
PXT C3 C4 H42 109.470 3.000
PXT C3 C4 C5 111.000 3.000
PXT H41 C4 H42 107.900 3.000
PXT H41 C4 C5 109.470 3.000
PXT H42 C4 C5 109.470 3.000
PXT C4 C5 H51 109.470 3.000
PXT C4 C5 H52 109.470 3.000
PXT C4 C5 C6 111.000 3.000
PXT H51 C5 H52 107.900 3.000
PXT H51 C5 C6 109.470 3.000
PXT H52 C5 C6 109.470 3.000
PXT C5 C6 H61 109.470 3.000
PXT C5 C6 H62 109.470 3.000
PXT C5 C6 C7 111.000 3.000
PXT H61 C6 H62 107.900 3.000
PXT H61 C6 C7 109.470 3.000
PXT H62 C6 C7 109.470 3.000
PXT C6 C7 C8 111.000 3.000
PXT C6 C7 O3 109.470 3.000
PXT C6 C7 O2 109.470 3.000
PXT C8 C7 O3 109.470 3.000
PXT C8 C7 O2 109.470 3.000
PXT O3 C7 O2 109.500 3.000
PXT C7 C8 H81 109.470 3.000
PXT C7 C8 H82 109.470 3.000
PXT C7 C8 C9 111.000 3.000
PXT H81 C8 H82 107.900 3.000
PXT H81 C8 C9 109.470 3.000
PXT H82 C8 C9 109.470 3.000
PXT C8 C9 H92 109.470 3.000
PXT C8 C9 H91 109.470 3.000
PXT C8 C9 C10 111.000 3.000
PXT H92 C9 H91 107.900 3.000
PXT H92 C9 C10 109.470 3.000
PXT H91 C9 C10 109.470 3.000
PXT C7 O3 C10 111.800 3.000
PXT O3 C10 H10 109.470 3.000
PXT O3 C10 C11 109.470 3.000
PXT O3 C10 C9 109.470 3.000
PXT H10 C10 C11 108.340 3.000
PXT H10 C10 C9 108.340 3.000
PXT C11 C10 C9 111.000 3.000
PXT C10 C11 H11 108.340 3.000
PXT C10 C11 O4 109.470 3.000
PXT C10 C11 C12 111.000 3.000
PXT H11 C11 O4 109.470 3.000
PXT H11 C11 C12 108.340 3.000
PXT O4 C11 C12 109.470 3.000
PXT C11 O4 HO4 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
PXT var_1 O6 C14 C15 C16 60.000 20.000 3
PXT var_2 C14 C15 O5 C12 30.000 20.000 1
PXT var_3 C15 O5 C12 C13 -30.000 20.000 1
PXT var_4 O5 C12 C42 H421 -179.794 20.000 1
PXT var_5 O5 C12 C13 C14 30.000 20.000 1
PXT var_6 C12 C13 C14 O6 180.000 20.000 3
PXT var_7 C14 C15 C16 O7 65.036 20.000 3
PXT var_8 C15 C16 C17 C18 180.000 20.000 3
PXT var_9 C15 C16 O7 C21 180.000 20.000 1
PXT var_10 C16 O7 C21 C22 180.000 20.000 1
PXT var_11 O7 C21 C20 C19 89.604 20.000 1
PXT var_12 C21 C20 C19 C18 -2.336 20.000 3
PXT var_13 O7 C21 O8 C18 -60.000 20.000 1
PXT var_14 C21 O8 C18 C43 -150.000 20.000 1
PXT var_15 O8 C18 C17 C16 -60.000 20.000 1
PXT var_16 O8 C18 C19 C20 26.960 20.000 1
PXT var_17 O8 C18 C43 H431 59.291 20.000 1
PXT var_18 O7 C21 C22 C23 145.280 20.000 1
PXT var_19 C21 C22 O9 C25 -150.000 20.000 1
PXT var_20 C21 C22 C23 C24 150.000 20.000 3
PXT var_21 C22 C23 C24 C25 -30.000 20.000 3
PXT var_22 C23 C24 C25 C26 120.000 20.000 1
PXT var_23 C24 C25 O9 C22 30.000 20.000 1
PXT var_24 C24 C25 C44 H441 176.712 20.000 1
PXT var_25 C24 C25 C26 C27 94.032 20.000 1
PXT var_26 C25 C26 C27 C28 -149.553 20.000 3
PXT var_27 C26 C27 C45 H451 54.674 20.000 3
PXT var_28 C26 C27 C28 C29 -58.772 20.000 1
PXT CONST_1 C27 C28 C29 C30 -178.106 0.000 0
PXT var_29 C28 C29 C46 H461 95.384 20.000 1
PXT var_30 C28 C29 C30 C31 167.125 20.000 1
PXT CONST_2 C29 C30 C31 C32 177.239 0.000 0
PXT var_31 C30 C31 C32 C33 -150.808 20.000 1
PXT var_32 C31 C32 O11 C35 90.000 20.000 1
PXT var_33 C31 C32 C33 O10 0.000 20.000 3
PXT var_34 C32 C33 C34 C35 0.000 20.000 3
PXT var_35 C33 C34 C35 C36 -120.000 20.000 3
PXT var_36 C34 C35 O11 C32 30.000 20.000 1
PXT var_37 C34 C35 C36 O12 -64.987 20.000 1
PXT var_38 C35 C36 O14 C40 180.000 20.000 1
PXT var_39 C35 C36 C37 C38 -150.000 20.000 1
PXT var_40 C36 C37 O13 HO13 -179.974 20.000 1
PXT var_41 C36 C37 C38 C39 0.000 20.000 1
PXT var_42 C37 C38 C47 H471 179.994 20.000 1
PXT var_43 C37 C38 C39 C40 -30.000 20.000 3
PXT var_44 C38 C39 C40 O14 60.000 20.000 3
PXT var_45 C39 C40 O14 C36 -60.000 20.000 1
PXT var_46 C35 C36 O12 HO12 179.983 20.000 1
PXT var_47 C32 C33 O10 C1 133.449 20.000 1
PXT var_48 C33 O10 C1 C2 -171.901 20.000 1
PXT var_49 O10 C1 C2 C3 -143.987 20.000 3
PXT var_50 C1 C2 C41 H411 -60.520 20.000 3
PXT var_51 C1 C2 C3 C4 -90.206 20.000 3
PXT var_52 C2 C3 O2 C7 120.000 20.000 1
PXT var_53 C2 C3 C4 C5 180.000 20.000 3
PXT var_54 C3 C4 C5 C6 60.000 20.000 3
PXT var_55 C4 C5 C6 C7 0.000 20.000 3
PXT var_56 C5 C6 C7 O3 60.000 20.000 1
PXT var_57 C6 C7 O2 C3 60.000 20.000 1
PXT var_58 C6 C7 C8 C9 -120.000 20.000 1
PXT var_59 C7 C8 C9 C10 30.000 20.000 3
PXT var_60 C6 C7 O3 C10 120.000 20.000 1
PXT var_61 C7 O3 C10 C11 150.000 20.000 1
PXT var_62 O3 C10 C9 C8 -30.000 20.000 3
PXT var_63 O3 C10 C11 O4 -57.301 20.000 3
PXT var_64 C10 C11 C12 O5 -141.973 20.000 1
PXT var_65 C10 C11 O4 HO4 59.968 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
PXT chir_01 C7 C8 O3 O2 negativ
PXT chir_02 C11 C12 O4 C10 negativ
PXT chir_03 C18 C17 C43 C19 positiv
PXT chir_04 C15 C14 O5 C16 positiv
PXT chir_05 C12 C11 C13 O5 negativ
PXT chir_06 C10 C11 C9 O3 positiv
PXT chir_07 C3 O2 C4 C2 negativ
PXT chir_08 C2 C3 C41 C1 negativ
PXT chir_09 C16 C15 C17 O7 negativ
PXT chir_10 C21 O8 O7 C20 negativ
PXT chir_11 C22 C21 O9 C23 positiv
PXT chir_12 C25 O9 C44 C24 positiv
PXT chir_13 C27 C26 C45 C28 negativ
PXT chir_14 C32 C31 O11 C33 negativ
PXT chir_15 C35 O11 C34 C36 negativ
PXT chir_16 C33 C32 C34 O10 negativ
PXT chir_17 C36 O12 C35 O14 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
PXT plan-1 C14 0.020
PXT plan-1 C13 0.020
PXT plan-1 C15 0.020
PXT plan-1 O6 0.020
PXT plan-2 C1 0.020
PXT plan-2 O1 0.020
PXT plan-2 C2 0.020
PXT plan-2 O10 0.020
PXT plan-3 C28 0.020
PXT plan-3 C27 0.020
PXT plan-3 C29 0.020
PXT plan-3 H28 0.020
PXT plan-3 C46 0.020
PXT plan-3 C30 0.020
PXT plan-3 H30 0.020
PXT plan-4 C30 0.020
PXT plan-4 C29 0.020
PXT plan-4 C31 0.020
PXT plan-4 H30 0.020
PXT plan-4 C32 0.020
PXT plan-4 H31 0.020
PXT plan-5 C38 0.020
PXT plan-5 C39 0.020
PXT plan-5 C47 0.020
PXT plan-5 C37 0.020
PXT plan-6 C37 0.020
PXT plan-6 C36 0.020
PXT plan-6 C38 0.020
PXT plan-6 O13 0.020
# ------------------------------------------------------
|
