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
|
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
LTC LTC '"(2S)-1-({3-O-[2-(acetylamino)-4-ami' non-polymer 124 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LTC
#
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
LTC O48 O O 0.000 0.000 0.000 0.000
LTC C48 C C 0.000 0.090 0.333 1.163
LTC C49 C CH3 0.000 1.255 -0.138 1.994
LTC H49B H H 0.000 2.102 -0.274 1.372
LTC H49A H H 0.000 1.476 0.586 2.736
LTC H49 H H 0.000 1.010 -1.057 2.461
LTC N44 N NH1 0.000 -0.854 1.123 1.712
LTC HN44 H H 0.000 -0.781 1.399 2.680
LTC C44 C CH1 0.000 -1.987 1.581 0.903
LTC H44 H H 0.000 -1.656 1.752 -0.130
LTC C43 C CH1 0.000 -2.540 2.885 1.487
LTC H43 H H 0.000 -2.824 2.727 2.537
LTC O42 O OH1 0.000 -1.540 3.904 1.410
LTC HO42 H H 0.000 -1.893 4.728 1.773
LTC C42 C CH1 0.000 -3.770 3.311 0.682
LTC H42 H H 0.000 -4.206 4.217 1.127
LTC N42 N NH2 0.000 -3.377 3.587 -0.707
LTC HN4A H H 0.000 -2.411 3.487 -0.994
LTC HN42 H H 0.000 -4.070 3.879 -1.386
LTC C41 C CH1 0.000 -4.803 2.181 0.705
LTC H41 H H 0.000 -5.127 2.002 1.740
LTC C47 C CH3 0.000 -6.011 2.575 -0.147
LTC H47B H H 0.000 -6.447 3.458 0.244
LTC H47A H H 0.000 -5.699 2.748 -1.144
LTC H47 H H 0.000 -6.725 1.793 -0.132
LTC C45 C CH1 0.000 -3.089 0.517 0.919
LTC H45 H H 0.000 -3.391 0.317 1.956
LTC O41 O O2 0.000 -4.216 0.989 0.178
LTC O2 O O2 0.000 -2.598 -0.686 0.325
LTC C3 C CH1 0.000 -3.505 -1.788 0.408
LTC H3 H H 0.000 -4.528 -1.413 0.553
LTC C2 C CH1 0.000 -3.436 -2.608 -0.884
LTC H2 H H 0.000 -2.403 -2.939 -1.054
LTC O4 O OH1 0.000 -3.867 -1.803 -1.983
LTC HO4 H H 0.000 -3.828 -2.323 -2.797
LTC C1 C CH1 0.000 -4.351 -3.828 -0.753
LTC H1 H H 0.000 -5.390 -3.496 -0.624
LTC C7 C CH2 0.000 -4.243 -4.684 -2.017
LTC H7 H H 0.000 -3.230 -5.086 -2.098
LTC H7A H H 0.000 -4.460 -4.069 -2.893
LTC O5 O OH1 0.000 -5.179 -5.761 -1.945
LTC HO5 H H 0.000 -5.110 -6.301 -2.744
LTC C4 C CH1 0.000 -3.115 -2.683 1.589
LTC H4 H H 0.000 -2.075 -3.016 1.469
LTC O3 O OH1 0.000 -3.244 -1.948 2.808
LTC HO3 H H 0.000 -2.999 -2.514 3.552
LTC C5 C CH1 0.000 -4.042 -3.901 1.623
LTC H5 H H 0.000 -3.740 -4.568 2.442
LTC O1 O O2 0.000 -3.953 -4.600 0.381
LTC O11 O O2 0.000 -5.388 -3.469 1.833
LTC C27 C CH2 0.000 -6.315 -4.537 2.043
LTC H27 H H 0.000 -5.981 -5.147 2.885
LTC H27A H H 0.000 -6.367 -5.155 1.144
LTC C26 C CH1 0.000 -7.699 -3.958 2.347
LTC H26 H H 0.000 -8.375 -4.785 2.606
LTC C28 C CH2 0.000 -7.604 -3.012 3.546
LTC H28 H H 0.000 -7.320 -3.604 4.418
LTC H28A H H 0.000 -8.592 -2.577 3.708
LTC O12 O O2 -0.500 -6.605 -1.919 3.338
LTC C29 C C 0.000 -6.371 -1.099 4.254
LTC C30 C CH2 0.000 -5.446 0.064 4.006
LTC H30 H H 0.000 -5.791 0.622 3.133
LTC H30A H H 0.000 -4.436 -0.307 3.823
LTC C31 C CH2 0.000 -5.441 0.981 5.230
LTC H31 H H 0.000 -5.016 0.447 6.082
LTC H31A H H 0.000 -6.464 1.281 5.464
LTC C32 C CH2 0.000 -4.598 2.224 4.933
LTC H32 H H 0.000 -4.973 2.710 4.029
LTC H32A H H 0.000 -3.557 1.930 4.782
LTC C33 C CH2 0.000 -4.690 3.195 6.111
LTC H33 H H 0.000 -4.317 2.708 7.014
LTC H33A H H 0.000 -5.732 3.487 6.261
LTC C34 C CH2 0.000 -3.848 4.438 5.814
LTC H34 H H 0.000 -4.223 4.924 4.911
LTC H34A H H 0.000 -2.807 4.144 5.663
LTC C35 C CH3 0.000 -3.939 5.410 6.993
LTC H35B H H 0.000 -4.949 5.697 7.141
LTC H35A H H 0.000 -3.576 4.940 7.871
LTC H35 H H 0.000 -3.356 6.272 6.790
LTC O13 O O -0.500 -6.905 -1.245 5.375
LTC O10 O O2 -0.500 -8.271 -3.223 1.177
LTC C25 C C 0.000 -9.510 -3.187 1.004
LTC O9 O O -0.500 -10.271 -3.766 1.810
LTC C24 C CH2 0.000 -10.085 -2.446 -0.176
LTC H24 H H 0.000 -9.701 -2.881 -1.101
LTC H24A H H 0.000 -9.794 -1.395 -0.122
LTC C23 C CH2 0.000 -11.611 -2.557 -0.153
LTC H23 H H 0.000 -11.993 -2.122 0.773
LTC H23A H H 0.000 -11.899 -3.609 -0.206
LTC C22 C CH2 0.000 -12.194 -1.805 -1.350
LTC H22 H H 0.000 -11.810 -2.241 -2.275
LTC H22A H H 0.000 -11.903 -0.754 -1.296
LTC C21 C CH2 0.000 -13.721 -1.916 -1.328
LTC H21 H H 0.000 -14.103 -1.481 -0.402
LTC H21A H H 0.000 -14.010 -2.967 -1.381
LTC C20 C CH2 0.000 -14.304 -1.163 -2.526
LTC H20 H H 0.000 -13.920 -1.599 -3.450
LTC H20A H H 0.000 -14.013 -0.112 -2.471
LTC C19 C C1 0.000 -15.806 -1.272 -2.503
LTC H19 H H 0.000 -16.275 -2.239 -2.434
LTC C18 C C1 0.000 -16.544 -0.190 -2.567
LTC H18 H H 0.000 -17.611 -0.257 -2.437
LTC C17 C CH2 0.000 -15.897 1.147 -2.824
LTC H17 H H 0.000 -14.839 1.001 -3.051
LTC H17A H H 0.000 -15.994 1.774 -1.934
LTC C16 C CH2 0.000 -16.586 1.828 -4.007
LTC H16 H H 0.000 -17.644 1.972 -3.778
LTC H16A H H 0.000 -16.489 1.200 -4.894
LTC C15 C CH2 0.000 -15.930 3.186 -4.267
LTC H15 H H 0.000 -14.872 3.041 -4.494
LTC H15A H H 0.000 -16.027 3.813 -3.378
LTC C14 C CH2 0.000 -16.619 3.867 -5.451
LTC H14 H H 0.000 -17.677 4.010 -5.223
LTC H14A H H 0.000 -16.521 3.239 -6.339
LTC C13 C CH2 0.000 -15.963 5.225 -5.710
LTC H13 H H 0.000 -14.905 5.080 -5.937
LTC H13A H H 0.000 -16.061 5.851 -4.821
LTC C12 C CH2 0.000 -16.651 5.906 -6.894
LTC H12 H H 0.000 -17.710 6.049 -6.665
LTC H12A H H 0.000 -16.554 5.277 -7.781
LTC C11 C CH3 0.000 -15.996 7.264 -7.154
LTC H11B H H 0.000 -16.472 7.738 -7.975
LTC H11A H H 0.000 -16.090 7.876 -6.294
LTC H11 H H 0.000 -14.968 7.127 -7.377
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
LTC O48 n/a C48 START
LTC C48 O48 N44 .
LTC C49 C48 H49 .
LTC H49B C49 . .
LTC H49A C49 . .
LTC H49 C49 . .
LTC N44 C48 C44 .
LTC HN44 N44 . .
LTC C44 N44 C45 .
LTC H44 C44 . .
LTC C43 C44 C42 .
LTC H43 C43 . .
LTC O42 C43 HO42 .
LTC HO42 O42 . .
LTC C42 C43 C41 .
LTC H42 C42 . .
LTC N42 C42 HN42 .
LTC HN4A N42 . .
LTC HN42 N42 . .
LTC C41 C42 C47 .
LTC H41 C41 . .
LTC C47 C41 H47 .
LTC H47B C47 . .
LTC H47A C47 . .
LTC H47 C47 . .
LTC C45 C44 O2 .
LTC H45 C45 . .
LTC O41 C45 . .
LTC O2 C45 C3 .
LTC C3 O2 C4 .
LTC H3 C3 . .
LTC C2 C3 C1 .
LTC H2 C2 . .
LTC O4 C2 HO4 .
LTC HO4 O4 . .
LTC C1 C2 C7 .
LTC H1 C1 . .
LTC C7 C1 O5 .
LTC H7 C7 . .
LTC H7A C7 . .
LTC O5 C7 HO5 .
LTC HO5 O5 . .
LTC C4 C3 C5 .
LTC H4 C4 . .
LTC O3 C4 HO3 .
LTC HO3 O3 . .
LTC C5 C4 O11 .
LTC H5 C5 . .
LTC O1 C5 . .
LTC O11 C5 C27 .
LTC C27 O11 C26 .
LTC H27 C27 . .
LTC H27A C27 . .
LTC C26 C27 O10 .
LTC H26 C26 . .
LTC C28 C26 O12 .
LTC H28 C28 . .
LTC H28A C28 . .
LTC O12 C28 C29 .
LTC C29 O12 O13 .
LTC C30 C29 C31 .
LTC H30 C30 . .
LTC H30A C30 . .
LTC C31 C30 C32 .
LTC H31 C31 . .
LTC H31A C31 . .
LTC C32 C31 C33 .
LTC H32 C32 . .
LTC H32A C32 . .
LTC C33 C32 C34 .
LTC H33 C33 . .
LTC H33A C33 . .
LTC C34 C33 C35 .
LTC H34 C34 . .
LTC H34A C34 . .
LTC C35 C34 H35 .
LTC H35B C35 . .
LTC H35A C35 . .
LTC H35 C35 . .
LTC O13 C29 . .
LTC O10 C26 C25 .
LTC C25 O10 C24 .
LTC O9 C25 . .
LTC C24 C25 C23 .
LTC H24 C24 . .
LTC H24A C24 . .
LTC C23 C24 C22 .
LTC H23 C23 . .
LTC H23A C23 . .
LTC C22 C23 C21 .
LTC H22 C22 . .
LTC H22A C22 . .
LTC C21 C22 C20 .
LTC H21 C21 . .
LTC H21A C21 . .
LTC C20 C21 C19 .
LTC H20 C20 . .
LTC H20A C20 . .
LTC C19 C20 C18 .
LTC H19 C19 . .
LTC C18 C19 C17 .
LTC H18 C18 . .
LTC C17 C18 C16 .
LTC H17 C17 . .
LTC H17A C17 . .
LTC C16 C17 C15 .
LTC H16 C16 . .
LTC H16A C16 . .
LTC C15 C16 C14 .
LTC H15 C15 . .
LTC H15A C15 . .
LTC C14 C15 C13 .
LTC H14 C14 . .
LTC H14A C14 . .
LTC C13 C14 C12 .
LTC H13 C13 . .
LTC H13A C13 . .
LTC C12 C13 C11 .
LTC H12 C12 . .
LTC H12A C12 . .
LTC C11 C12 H11 .
LTC H11B C11 . .
LTC H11A C11 . .
LTC H11 C11 . END
LTC C1 O1 . ADD
LTC C41 O41 . 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
LTC C1 O1 single 1.426 0.020
LTC C1 C2 single 1.524 0.020
LTC C7 C1 single 1.524 0.020
LTC O1 C5 single 1.426 0.020
LTC C2 C3 single 1.524 0.020
LTC O4 C2 single 1.432 0.020
LTC C3 O2 single 1.426 0.020
LTC O2 C45 single 1.426 0.020
LTC C4 C3 single 1.524 0.020
LTC O3 C4 single 1.432 0.020
LTC C5 C4 single 1.524 0.020
LTC O11 C5 single 1.426 0.020
LTC O5 C7 single 1.432 0.020
LTC O9 C25 deloc 1.220 0.020
LTC C25 O10 deloc 1.454 0.020
LTC O10 C26 single 1.426 0.020
LTC C11 C12 single 1.513 0.020
LTC C27 O11 single 1.426 0.020
LTC C12 C13 single 1.524 0.020
LTC O12 C28 single 1.426 0.020
LTC C29 O12 deloc 1.454 0.020
LTC C13 C14 single 1.524 0.020
LTC O13 C29 deloc 1.220 0.020
LTC C14 C15 single 1.524 0.020
LTC C15 C16 single 1.524 0.020
LTC C16 C17 single 1.524 0.020
LTC C17 C18 single 1.510 0.020
LTC C18 C19 double 1.330 0.020
LTC C19 C20 single 1.510 0.020
LTC C20 C21 single 1.524 0.020
LTC C21 C22 single 1.524 0.020
LTC C22 C23 single 1.524 0.020
LTC C23 C24 single 1.524 0.020
LTC C24 C25 single 1.510 0.020
LTC C26 C27 single 1.524 0.020
LTC C28 C26 single 1.524 0.020
LTC C30 C29 single 1.510 0.020
LTC C31 C30 single 1.524 0.020
LTC C32 C31 single 1.524 0.020
LTC C33 C32 single 1.524 0.020
LTC C34 C33 single 1.524 0.020
LTC C35 C34 single 1.513 0.020
LTC C41 O41 single 1.426 0.020
LTC C41 C42 single 1.524 0.020
LTC C47 C41 single 1.524 0.020
LTC O41 C45 single 1.426 0.020
LTC N42 C42 single 1.450 0.020
LTC C42 C43 single 1.524 0.020
LTC O42 C43 single 1.432 0.020
LTC C43 C44 single 1.524 0.020
LTC C44 N44 single 1.450 0.020
LTC C45 C44 single 1.524 0.020
LTC N44 C48 single 1.330 0.020
LTC C48 O48 double 1.220 0.020
LTC C49 C48 single 1.500 0.020
LTC H1 C1 single 1.099 0.020
LTC H2 C2 single 1.099 0.020
LTC H3 C3 single 1.099 0.020
LTC HO3 O3 single 0.967 0.020
LTC H4 C4 single 1.099 0.020
LTC HO4 O4 single 0.967 0.020
LTC H5 C5 single 1.099 0.020
LTC HO5 O5 single 0.967 0.020
LTC H7 C7 single 1.092 0.020
LTC H7A C7 single 1.092 0.020
LTC H11 C11 single 1.059 0.020
LTC H11A C11 single 1.059 0.020
LTC H11B C11 single 1.059 0.020
LTC H12 C12 single 1.092 0.020
LTC H12A C12 single 1.092 0.020
LTC H13 C13 single 1.092 0.020
LTC H13A C13 single 1.092 0.020
LTC H14 C14 single 1.092 0.020
LTC H14A C14 single 1.092 0.020
LTC H15 C15 single 1.092 0.020
LTC H15A C15 single 1.092 0.020
LTC H16 C16 single 1.092 0.020
LTC H16A C16 single 1.092 0.020
LTC H17 C17 single 1.092 0.020
LTC H17A C17 single 1.092 0.020
LTC H18 C18 single 1.077 0.020
LTC H19 C19 single 1.077 0.020
LTC H20 C20 single 1.092 0.020
LTC H20A C20 single 1.092 0.020
LTC H21 C21 single 1.092 0.020
LTC H21A C21 single 1.092 0.020
LTC H22 C22 single 1.092 0.020
LTC H22A C22 single 1.092 0.020
LTC H23 C23 single 1.092 0.020
LTC H23A C23 single 1.092 0.020
LTC H24 C24 single 1.092 0.020
LTC H24A C24 single 1.092 0.020
LTC H26 C26 single 1.099 0.020
LTC H27 C27 single 1.092 0.020
LTC H27A C27 single 1.092 0.020
LTC H28 C28 single 1.092 0.020
LTC H28A C28 single 1.092 0.020
LTC H30 C30 single 1.092 0.020
LTC H30A C30 single 1.092 0.020
LTC H31 C31 single 1.092 0.020
LTC H31A C31 single 1.092 0.020
LTC H32 C32 single 1.092 0.020
LTC H32A C32 single 1.092 0.020
LTC H33 C33 single 1.092 0.020
LTC H33A C33 single 1.092 0.020
LTC H34 C34 single 1.092 0.020
LTC H34A C34 single 1.092 0.020
LTC H35 C35 single 1.059 0.020
LTC H35A C35 single 1.059 0.020
LTC H35B C35 single 1.059 0.020
LTC H41 C41 single 1.099 0.020
LTC H42 C42 single 1.099 0.020
LTC HN42 N42 single 1.010 0.020
LTC HN4A N42 single 1.010 0.020
LTC HO42 O42 single 0.967 0.020
LTC H43 C43 single 1.099 0.020
LTC H44 C44 single 1.099 0.020
LTC HN44 N44 single 1.010 0.020
LTC H45 C45 single 1.099 0.020
LTC H47 C47 single 1.059 0.020
LTC H47A C47 single 1.059 0.020
LTC H47B C47 single 1.059 0.020
LTC H49 C49 single 1.059 0.020
LTC H49A C49 single 1.059 0.020
LTC H49B C49 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
LTC O48 C48 C49 123.000 3.000
LTC O48 C48 N44 123.000 3.000
LTC C49 C48 N44 116.500 3.000
LTC C48 C49 H49B 109.470 3.000
LTC C48 C49 H49A 109.470 3.000
LTC C48 C49 H49 109.470 3.000
LTC H49B C49 H49A 109.470 3.000
LTC H49B C49 H49 109.470 3.000
LTC H49A C49 H49 109.470 3.000
LTC C48 N44 HN44 120.000 3.000
LTC C48 N44 C44 121.500 3.000
LTC HN44 N44 C44 118.500 3.000
LTC N44 C44 H44 108.550 3.000
LTC N44 C44 C43 110.000 3.000
LTC N44 C44 C45 110.000 3.000
LTC H44 C44 C43 108.340 3.000
LTC H44 C44 C45 108.340 3.000
LTC C43 C44 C45 111.000 3.000
LTC C44 C43 H43 108.340 3.000
LTC C44 C43 O42 109.470 3.000
LTC C44 C43 C42 111.000 3.000
LTC H43 C43 O42 109.470 3.000
LTC H43 C43 C42 108.340 3.000
LTC O42 C43 C42 109.470 3.000
LTC C43 O42 HO42 109.470 3.000
LTC C43 C42 H42 108.340 3.000
LTC C43 C42 N42 109.470 3.000
LTC C43 C42 C41 111.000 3.000
LTC H42 C42 N42 109.470 3.000
LTC H42 C42 C41 108.340 3.000
LTC N42 C42 C41 109.470 3.000
LTC C42 N42 HN4A 120.000 3.000
LTC C42 N42 HN42 120.000 3.000
LTC HN4A N42 HN42 120.000 3.000
LTC C42 C41 H41 108.340 3.000
LTC C42 C41 C47 111.000 3.000
LTC C42 C41 O41 109.470 3.000
LTC H41 C41 C47 108.340 3.000
LTC H41 C41 O41 109.470 3.000
LTC C47 C41 O41 109.470 3.000
LTC C41 C47 H47B 109.470 3.000
LTC C41 C47 H47A 109.470 3.000
LTC C41 C47 H47 109.470 3.000
LTC H47B C47 H47A 109.470 3.000
LTC H47B C47 H47 109.470 3.000
LTC H47A C47 H47 109.470 3.000
LTC C44 C45 H45 108.340 3.000
LTC C44 C45 O41 109.470 3.000
LTC C44 C45 O2 109.470 3.000
LTC H45 C45 O41 109.470 3.000
LTC H45 C45 O2 109.470 3.000
LTC O41 C45 O2 109.470 3.000
LTC C45 O41 C41 111.800 3.000
LTC C45 O2 C3 111.800 3.000
LTC O2 C3 H3 109.470 3.000
LTC O2 C3 C2 109.470 3.000
LTC O2 C3 C4 109.470 3.000
LTC H3 C3 C2 108.340 3.000
LTC H3 C3 C4 108.340 3.000
LTC C2 C3 C4 111.000 3.000
LTC C3 C2 H2 108.340 3.000
LTC C3 C2 O4 109.470 3.000
LTC C3 C2 C1 111.000 3.000
LTC H2 C2 O4 109.470 3.000
LTC H2 C2 C1 108.340 3.000
LTC O4 C2 C1 109.470 3.000
LTC C2 O4 HO4 109.470 3.000
LTC C2 C1 H1 108.340 3.000
LTC C2 C1 C7 111.000 3.000
LTC C2 C1 O1 109.470 3.000
LTC H1 C1 C7 108.340 3.000
LTC H1 C1 O1 109.470 3.000
LTC C7 C1 O1 109.470 3.000
LTC C1 C7 H7 109.470 3.000
LTC C1 C7 H7A 109.470 3.000
LTC C1 C7 O5 109.470 3.000
LTC H7 C7 H7A 107.900 3.000
LTC H7 C7 O5 109.470 3.000
LTC H7A C7 O5 109.470 3.000
LTC C7 O5 HO5 109.470 3.000
LTC C3 C4 H4 108.340 3.000
LTC C3 C4 O3 109.470 3.000
LTC C3 C4 C5 111.000 3.000
LTC H4 C4 O3 109.470 3.000
LTC H4 C4 C5 108.340 3.000
LTC O3 C4 C5 109.470 3.000
LTC C4 O3 HO3 109.470 3.000
LTC C4 C5 H5 108.340 3.000
LTC C4 C5 O1 109.470 3.000
LTC C4 C5 O11 109.470 3.000
LTC H5 C5 O1 109.470 3.000
LTC H5 C5 O11 109.470 3.000
LTC O1 C5 O11 109.470 3.000
LTC C5 O1 C1 111.800 3.000
LTC C5 O11 C27 111.800 3.000
LTC O11 C27 H27 109.470 3.000
LTC O11 C27 H27A 109.470 3.000
LTC O11 C27 C26 109.470 3.000
LTC H27 C27 H27A 107.900 3.000
LTC H27 C27 C26 109.470 3.000
LTC H27A C27 C26 109.470 3.000
LTC C27 C26 H26 108.340 3.000
LTC C27 C26 C28 109.470 3.000
LTC C27 C26 O10 109.470 3.000
LTC H26 C26 C28 108.340 3.000
LTC H26 C26 O10 109.470 3.000
LTC C28 C26 O10 109.470 3.000
LTC C26 C28 H28 109.470 3.000
LTC C26 C28 H28A 109.470 3.000
LTC C26 C28 O12 109.470 3.000
LTC H28 C28 H28A 107.900 3.000
LTC H28 C28 O12 109.470 3.000
LTC H28A C28 O12 109.470 3.000
LTC C28 O12 C29 120.000 3.000
LTC O12 C29 C30 120.000 3.000
LTC O12 C29 O13 119.000 3.000
LTC C30 C29 O13 120.500 3.000
LTC C29 C30 H30 109.470 3.000
LTC C29 C30 H30A 109.470 3.000
LTC C29 C30 C31 109.470 3.000
LTC H30 C30 H30A 107.900 3.000
LTC H30 C30 C31 109.470 3.000
LTC H30A C30 C31 109.470 3.000
LTC C30 C31 H31 109.470 3.000
LTC C30 C31 H31A 109.470 3.000
LTC C30 C31 C32 111.000 3.000
LTC H31 C31 H31A 107.900 3.000
LTC H31 C31 C32 109.470 3.000
LTC H31A C31 C32 109.470 3.000
LTC C31 C32 H32 109.470 3.000
LTC C31 C32 H32A 109.470 3.000
LTC C31 C32 C33 111.000 3.000
LTC H32 C32 H32A 107.900 3.000
LTC H32 C32 C33 109.470 3.000
LTC H32A C32 C33 109.470 3.000
LTC C32 C33 H33 109.470 3.000
LTC C32 C33 H33A 109.470 3.000
LTC C32 C33 C34 111.000 3.000
LTC H33 C33 H33A 107.900 3.000
LTC H33 C33 C34 109.470 3.000
LTC H33A C33 C34 109.470 3.000
LTC C33 C34 H34 109.470 3.000
LTC C33 C34 H34A 109.470 3.000
LTC C33 C34 C35 111.000 3.000
LTC H34 C34 H34A 107.900 3.000
LTC H34 C34 C35 109.470 3.000
LTC H34A C34 C35 109.470 3.000
LTC C34 C35 H35B 109.470 3.000
LTC C34 C35 H35A 109.470 3.000
LTC C34 C35 H35 109.470 3.000
LTC H35B C35 H35A 109.470 3.000
LTC H35B C35 H35 109.470 3.000
LTC H35A C35 H35 109.470 3.000
LTC C26 O10 C25 111.800 3.000
LTC O10 C25 O9 119.000 3.000
LTC O10 C25 C24 120.000 3.000
LTC O9 C25 C24 120.500 3.000
LTC C25 C24 H24 109.470 3.000
LTC C25 C24 H24A 109.470 3.000
LTC C25 C24 C23 109.470 3.000
LTC H24 C24 H24A 107.900 3.000
LTC H24 C24 C23 109.470 3.000
LTC H24A C24 C23 109.470 3.000
LTC C24 C23 H23 109.470 3.000
LTC C24 C23 H23A 109.470 3.000
LTC C24 C23 C22 111.000 3.000
LTC H23 C23 H23A 107.900 3.000
LTC H23 C23 C22 109.470 3.000
LTC H23A C23 C22 109.470 3.000
LTC C23 C22 H22 109.470 3.000
LTC C23 C22 H22A 109.470 3.000
LTC C23 C22 C21 111.000 3.000
LTC H22 C22 H22A 107.900 3.000
LTC H22 C22 C21 109.470 3.000
LTC H22A C22 C21 109.470 3.000
LTC C22 C21 H21 109.470 3.000
LTC C22 C21 H21A 109.470 3.000
LTC C22 C21 C20 111.000 3.000
LTC H21 C21 H21A 107.900 3.000
LTC H21 C21 C20 109.470 3.000
LTC H21A C21 C20 109.470 3.000
LTC C21 C20 H20 109.470 3.000
LTC C21 C20 H20A 109.470 3.000
LTC C21 C20 C19 109.470 3.000
LTC H20 C20 H20A 107.900 3.000
LTC H20 C20 C19 109.470 3.000
LTC H20A C20 C19 109.470 3.000
LTC C20 C19 H19 120.000 3.000
LTC C20 C19 C18 120.000 3.000
LTC H19 C19 C18 120.000 3.000
LTC C19 C18 H18 120.000 3.000
LTC C19 C18 C17 120.000 3.000
LTC H18 C18 C17 120.000 3.000
LTC C18 C17 H17 109.470 3.000
LTC C18 C17 H17A 109.470 3.000
LTC C18 C17 C16 109.470 3.000
LTC H17 C17 H17A 107.900 3.000
LTC H17 C17 C16 109.470 3.000
LTC H17A C17 C16 109.470 3.000
LTC C17 C16 H16 109.470 3.000
LTC C17 C16 H16A 109.470 3.000
LTC C17 C16 C15 111.000 3.000
LTC H16 C16 H16A 107.900 3.000
LTC H16 C16 C15 109.470 3.000
LTC H16A C16 C15 109.470 3.000
LTC C16 C15 H15 109.470 3.000
LTC C16 C15 H15A 109.470 3.000
LTC C16 C15 C14 111.000 3.000
LTC H15 C15 H15A 107.900 3.000
LTC H15 C15 C14 109.470 3.000
LTC H15A C15 C14 109.470 3.000
LTC C15 C14 H14 109.470 3.000
LTC C15 C14 H14A 109.470 3.000
LTC C15 C14 C13 111.000 3.000
LTC H14 C14 H14A 107.900 3.000
LTC H14 C14 C13 109.470 3.000
LTC H14A C14 C13 109.470 3.000
LTC C14 C13 H13 109.470 3.000
LTC C14 C13 H13A 109.470 3.000
LTC C14 C13 C12 111.000 3.000
LTC H13 C13 H13A 107.900 3.000
LTC H13 C13 C12 109.470 3.000
LTC H13A C13 C12 109.470 3.000
LTC C13 C12 H12 109.470 3.000
LTC C13 C12 H12A 109.470 3.000
LTC C13 C12 C11 111.000 3.000
LTC H12 C12 H12A 107.900 3.000
LTC H12 C12 C11 109.470 3.000
LTC H12A C12 C11 109.470 3.000
LTC C12 C11 H11B 109.470 3.000
LTC C12 C11 H11A 109.470 3.000
LTC C12 C11 H11 109.470 3.000
LTC H11B C11 H11A 109.470 3.000
LTC H11B C11 H11 109.470 3.000
LTC H11A C11 H11 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
LTC var_1 O48 C48 C49 H49 -89.984 20.000 1
LTC CONST_1 O48 C48 N44 C44 0.000 0.000 0
LTC var_2 C48 N44 C44 C45 85.364 20.000 3
LTC var_3 N44 C44 C43 C42 180.000 20.000 3
LTC var_4 C44 C43 O42 HO42 179.577 20.000 1
LTC var_5 C44 C43 C42 C41 60.000 20.000 3
LTC var_6 C43 C42 N42 HN42 179.672 20.000 1
LTC var_7 C43 C42 C41 C47 180.000 20.000 3
LTC var_8 C42 C41 O41 C45 60.000 20.000 1
LTC var_9 C42 C41 C47 H47 179.961 20.000 3
LTC var_10 N44 C44 C45 O2 -60.000 20.000 3
LTC var_11 C44 C45 O41 C41 -60.000 20.000 1
LTC var_12 C44 C45 O2 C3 174.072 20.000 1
LTC var_13 C45 O2 C3 C4 -98.224 20.000 1
LTC var_14 O2 C3 C2 C1 180.000 20.000 3
LTC var_15 C3 C2 O4 HO4 -179.681 20.000 1
LTC var_16 C3 C2 C1 C7 180.000 20.000 3
LTC var_17 C2 C1 O1 C5 60.000 20.000 1
LTC var_18 C2 C1 C7 O5 -175.062 20.000 3
LTC var_19 C1 C7 O5 HO5 -179.976 20.000 1
LTC var_20 O2 C3 C4 C5 180.000 20.000 3
LTC var_21 C3 C4 O3 HO3 179.964 20.000 1
LTC var_22 C3 C4 C5 O11 -60.000 20.000 3
LTC var_23 C4 C5 O1 C1 -60.000 20.000 1
LTC var_24 C4 C5 O11 C27 -172.846 20.000 1
LTC var_25 C5 O11 C27 C26 176.277 20.000 1
LTC var_26 O11 C27 C26 O10 65.711 20.000 3
LTC var_27 C27 C26 C28 O12 56.232 20.000 3
LTC var_28 C26 C28 O12 C29 -176.841 20.000 1
LTC var_29 C28 O12 C29 O13 4.788 20.000 1
LTC var_30 O12 C29 C30 C31 174.438 20.000 3
LTC var_31 C29 C30 C31 C32 -175.117 20.000 3
LTC var_32 C30 C31 C32 C33 175.197 20.000 3
LTC var_33 C31 C32 C33 C34 180.000 20.000 3
LTC var_34 C32 C33 C34 C35 -179.974 20.000 3
LTC var_35 C33 C34 C35 H35 179.975 20.000 3
LTC var_36 C27 C26 O10 C25 149.383 20.000 1
LTC var_37 C26 O10 C25 C24 -179.988 20.000 1
LTC var_38 O10 C25 C24 C23 -179.986 20.000 3
LTC var_39 C25 C24 C23 C22 -179.997 20.000 3
LTC var_40 C24 C23 C22 C21 179.997 20.000 3
LTC var_41 C23 C22 C21 C20 179.991 20.000 3
LTC var_42 C22 C21 C20 C19 -179.981 20.000 3
LTC var_43 C21 C20 C19 C18 127.060 20.000 1
LTC CONST_2 C20 C19 C18 C17 7.073 0.000 0
LTC var_44 C19 C18 C17 C16 127.069 20.000 1
LTC var_45 C18 C17 C16 C15 179.988 20.000 3
LTC var_46 C17 C16 C15 C14 179.980 20.000 3
LTC var_47 C16 C15 C14 C13 179.965 20.000 3
LTC var_48 C15 C14 C13 C12 179.985 20.000 3
LTC var_49 C14 C13 C12 C11 -179.980 20.000 3
LTC var_50 C13 C12 C11 H11 60.012 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
LTC chir_01 C1 O1 C2 C7 negativ
LTC chir_02 C2 C1 C3 O4 positiv
LTC chir_03 C3 C2 O2 C4 positiv
LTC chir_04 C4 C3 O3 C5 negativ
LTC chir_05 C5 O1 C4 O11 negativ
LTC chir_06 C26 O10 C27 C28 negativ
LTC chir_07 C41 O41 C42 C47 negativ
LTC chir_08 C42 C41 N42 C43 positiv
LTC chir_09 C43 C42 O42 C44 positiv
LTC chir_10 C44 C43 N44 C45 negativ
LTC chir_11 C45 O2 O41 C44 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
LTC plan-1 C18 0.020
LTC plan-1 C17 0.020
LTC plan-1 C19 0.020
LTC plan-1 H18 0.020
LTC plan-1 C20 0.020
LTC plan-1 H19 0.020
LTC plan-2 C25 0.020
LTC plan-2 O9 0.020
LTC plan-2 O10 0.020
LTC plan-2 C24 0.020
LTC plan-3 C29 0.020
LTC plan-3 O12 0.020
LTC plan-3 O13 0.020
LTC plan-3 C30 0.020
LTC plan-4 N42 0.020
LTC plan-4 C42 0.020
LTC plan-4 HN42 0.020
LTC plan-4 HN4A 0.020
LTC plan-5 N44 0.020
LTC plan-5 C44 0.020
LTC plan-5 C48 0.020
LTC plan-5 HN44 0.020
LTC plan-6 C48 0.020
LTC plan-6 N44 0.020
LTC plan-6 O48 0.020
LTC plan-6 C49 0.020
LTC plan-6 HN44 0.020
# ------------------------------------------------------
|
