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
|
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
RIT RIT 'RITONAVIR ' non-polymer 98 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RIT
#
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
RIT O76 O O 0.000 0.000 0.000 0.000
RIT C21 C C 0.000 -0.295 1.043 0.552
RIT N74 N N 0.000 0.669 1.920 0.894
RIT C95 C CH3 0.000 2.060 1.668 0.508
RIT H953 H H 0.000 2.437 2.500 -0.029
RIT H952 H H 0.000 2.648 1.516 1.377
RIT H951 H H 0.000 2.109 0.804 -0.103
RIT C75 C CH2 0.000 0.327 3.126 1.652
RIT H751 H H 0.000 -0.690 3.435 1.403
RIT H752 H H 0.000 1.023 3.927 1.393
RIT C77 C CR5 0.000 0.419 2.836 3.126
RIT N83 N NRD5 0.000 -0.628 2.398 3.794
RIT C82 C CR5 0.000 -0.561 2.136 5.078
RIT C85 C CH1 0.000 -1.641 1.629 6.000
RIT H85 H H 0.000 -2.570 1.484 5.430
RIT C90 C CH3 0.000 -1.879 2.647 7.115
RIT H903 H H 0.000 -2.181 3.570 6.692
RIT H902 H H 0.000 -2.638 2.291 7.763
RIT H901 H H 0.000 -0.984 2.787 7.664
RIT C86 C CH3 0.000 -1.205 0.296 6.611
RIT H863 H H 0.000 -1.039 -0.411 5.839
RIT H862 H H 0.000 -0.310 0.434 7.160
RIT H861 H H 0.000 -1.963 -0.062 7.258
RIT S81 S S2 0.000 1.090 2.531 5.446
RIT C80 C CR15 0.000 1.581 3.025 3.801
RIT H80 H H 0.000 2.540 3.377 3.442
RIT N20 N NH1 0.000 -1.585 1.321 0.823
RIT H20 H H 0.000 -1.823 2.146 1.354
RIT C19 C CH1 0.000 -2.642 0.425 0.346
RIT H19 H H 0.000 -2.321 -0.056 -0.588
RIT C62 C CH1 0.000 -2.918 -0.646 1.402
RIT H62 H H 0.000 -1.978 -1.149 1.668
RIT C68 C CH3 0.000 -3.906 -1.672 0.844
RIT H683 H H 0.000 -3.541 -2.051 -0.075
RIT H682 H H 0.000 -4.017 -2.469 1.534
RIT H681 H H 0.000 -4.846 -1.210 0.687
RIT C64 C CH3 0.000 -3.515 0.010 2.649
RIT H643 H H 0.000 -2.832 0.721 3.037
RIT H642 H H 0.000 -4.422 0.495 2.395
RIT H641 H H 0.000 -3.706 -0.731 3.382
RIT C18 C C 0.000 -3.898 1.219 0.096
RIT O61 O O 0.000 -3.943 2.392 0.397
RIT N58 N NH1 0.000 -4.971 0.624 -0.462
RIT H58 H H 0.000 -4.967 -0.373 -0.629
RIT C15 C CH1 0.000 -6.143 1.423 -0.826
RIT H15 H H 0.000 -6.140 2.360 -0.253
RIT C44 C CH2 0.000 -6.099 1.739 -2.323
RIT H441 H H 0.000 -6.974 2.333 -2.595
RIT H442 H H 0.000 -6.103 0.807 -2.892
RIT C45 C CR6 0.000 -4.847 2.515 -2.635
RIT C52 C CR16 0.000 -4.859 3.896 -2.585
RIT H52 H H 0.000 -5.770 4.421 -2.323
RIT C51 C CR16 0.000 -3.708 4.608 -2.868
RIT H51 H H 0.000 -3.715 5.690 -2.821
RIT C50 C CR16 0.000 -2.548 3.939 -3.210
RIT H50 H H 0.000 -1.647 4.496 -3.434
RIT C49 C CR16 0.000 -2.538 2.557 -3.266
RIT H49 H H 0.000 -1.629 2.033 -3.534
RIT C48 C CR16 0.000 -3.687 1.846 -2.978
RIT H48 H H 0.000 -3.679 0.764 -3.022
RIT C14 C CH2 0.000 -7.416 0.635 -0.509
RIT H141 H H 0.000 -7.368 -0.344 -0.992
RIT H142 H H 0.000 -8.285 1.181 -0.882
RIT C13 C CH1 0.000 -7.538 0.452 1.005
RIT H13 H H 0.000 -7.469 1.432 1.498
RIT O41 O OH1 0.000 -6.482 -0.390 1.470
RIT HO4 H H 0.000 -6.526 -1.242 1.014
RIT C12 C CH1 0.000 -8.886 -0.192 1.334
RIT H12 H H 0.000 -9.699 0.456 0.976
RIT C26 C CH2 0.000 -9.009 -0.374 2.847
RIT H261 H H 0.000 -8.939 0.599 3.337
RIT H262 H H 0.000 -8.201 -1.018 3.202
RIT C28 C CR6 0.000 -10.337 -1.009 3.172
RIT C35 C CR16 0.000 -11.440 -0.214 3.417
RIT H35 H H 0.000 -11.350 0.865 3.379
RIT C34 C CR16 0.000 -12.660 -0.796 3.709
RIT H34 H H 0.000 -13.527 -0.173 3.894
RIT C33 C CR16 0.000 -12.773 -2.172 3.766
RIT H33 H H 0.000 -13.728 -2.628 3.999
RIT C32 C CR16 0.000 -11.668 -2.966 3.526
RIT H32 H H 0.000 -11.757 -4.045 3.570
RIT C31 C CR16 0.000 -10.450 -2.385 3.229
RIT H31 H H 0.000 -9.584 -3.008 3.040
RIT N11 N NH1 0.000 -8.977 -1.497 0.675
RIT H11 H H 0.000 -8.141 -2.038 0.507
RIT C10 C C 0.000 -10.178 -1.977 0.293
RIT O24 O O 0.000 -11.185 -1.327 0.495
RIT O7 O O2 0.000 -10.263 -3.176 -0.311
RIT C6 C CH2 0.000 -11.555 -3.693 -0.723
RIT H61 H H 0.000 -12.011 -3.004 -1.437
RIT H62A H H 0.000 -12.203 -3.791 0.151
RIT C2 C CR5 0.000 -11.375 -5.042 -1.369
RIT S3 S S2 0.000 -11.090 -5.456 -3.085
RIT C4 C CR15 0.000 -11.013 -7.181 -2.888
RIT H4 H H 0.000 -10.852 -7.944 -3.639
RIT N5 N NRD5 0.000 -11.199 -7.321 -1.596
RIT C1 C CR15 0.000 -11.377 -6.279 -0.811
RIT H1 H H 0.000 -11.521 -6.407 0.255
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
RIT O76 n/a C21 START
RIT C21 O76 N20 .
RIT N74 C21 C75 .
RIT C95 N74 H951 .
RIT H953 C95 . .
RIT H952 C95 . .
RIT H951 C95 . .
RIT C75 N74 C77 .
RIT H751 C75 . .
RIT H752 C75 . .
RIT C77 C75 N83 .
RIT N83 C77 C82 .
RIT C82 N83 S81 .
RIT C85 C82 C86 .
RIT H85 C85 . .
RIT C90 C85 H901 .
RIT H903 C90 . .
RIT H902 C90 . .
RIT H901 C90 . .
RIT C86 C85 H861 .
RIT H863 C86 . .
RIT H862 C86 . .
RIT H861 C86 . .
RIT S81 C82 C80 .
RIT C80 S81 H80 .
RIT H80 C80 . .
RIT N20 C21 C19 .
RIT H20 N20 . .
RIT C19 N20 C18 .
RIT H19 C19 . .
RIT C62 C19 C64 .
RIT H62 C62 . .
RIT C68 C62 H681 .
RIT H683 C68 . .
RIT H682 C68 . .
RIT H681 C68 . .
RIT C64 C62 H641 .
RIT H643 C64 . .
RIT H642 C64 . .
RIT H641 C64 . .
RIT C18 C19 N58 .
RIT O61 C18 . .
RIT N58 C18 C15 .
RIT H58 N58 . .
RIT C15 N58 C14 .
RIT H15 C15 . .
RIT C44 C15 C45 .
RIT H441 C44 . .
RIT H442 C44 . .
RIT C45 C44 C52 .
RIT C52 C45 C51 .
RIT H52 C52 . .
RIT C51 C52 C50 .
RIT H51 C51 . .
RIT C50 C51 C49 .
RIT H50 C50 . .
RIT C49 C50 C48 .
RIT H49 C49 . .
RIT C48 C49 H48 .
RIT H48 C48 . .
RIT C14 C15 C13 .
RIT H141 C14 . .
RIT H142 C14 . .
RIT C13 C14 C12 .
RIT H13 C13 . .
RIT O41 C13 HO4 .
RIT HO4 O41 . .
RIT C12 C13 N11 .
RIT H12 C12 . .
RIT C26 C12 C28 .
RIT H261 C26 . .
RIT H262 C26 . .
RIT C28 C26 C35 .
RIT C35 C28 C34 .
RIT H35 C35 . .
RIT C34 C35 C33 .
RIT H34 C34 . .
RIT C33 C34 C32 .
RIT H33 C33 . .
RIT C32 C33 C31 .
RIT H32 C32 . .
RIT C31 C32 H31 .
RIT H31 C31 . .
RIT N11 C12 C10 .
RIT H11 N11 . .
RIT C10 N11 O7 .
RIT O24 C10 . .
RIT O7 C10 C6 .
RIT C6 O7 C2 .
RIT H61 C6 . .
RIT H62A C6 . .
RIT C2 C6 S3 .
RIT S3 C2 C4 .
RIT C4 S3 N5 .
RIT H4 C4 . .
RIT N5 C4 C1 .
RIT C1 N5 H1 .
RIT H1 C1 . END
RIT C1 C2 . ADD
RIT C28 C31 . ADD
RIT C45 C48 . ADD
RIT C77 C80 . 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
RIT C1 C2 double 1.387 0.020
RIT C1 N5 single 1.350 0.020
RIT H1 C1 single 1.083 0.020
RIT S3 C2 single 1.745 0.020
RIT C2 C6 single 1.510 0.020
RIT C4 S3 single 1.745 0.020
RIT N5 C4 double 1.350 0.020
RIT H4 C4 single 1.083 0.020
RIT C6 O7 single 1.426 0.020
RIT H61 C6 single 1.092 0.020
RIT H62A C6 single 1.092 0.020
RIT O7 C10 single 1.454 0.020
RIT C10 N11 single 1.330 0.020
RIT O24 C10 double 1.220 0.020
RIT N11 C12 single 1.450 0.020
RIT H11 N11 single 1.010 0.020
RIT C12 C13 single 1.524 0.020
RIT C26 C12 single 1.524 0.020
RIT H12 C12 single 1.099 0.020
RIT C13 C14 single 1.524 0.020
RIT O41 C13 single 1.432 0.020
RIT H13 C13 single 1.099 0.020
RIT C14 C15 single 1.524 0.020
RIT H141 C14 single 1.092 0.020
RIT H142 C14 single 1.092 0.020
RIT C44 C15 single 1.524 0.020
RIT C15 N58 single 1.450 0.020
RIT H15 C15 single 1.099 0.020
RIT C18 C19 single 1.500 0.020
RIT N58 C18 single 1.330 0.020
RIT O61 C18 double 1.220 0.020
RIT C19 N20 single 1.450 0.020
RIT C62 C19 single 1.524 0.020
RIT H19 C19 single 1.099 0.020
RIT N20 C21 single 1.330 0.020
RIT H20 N20 single 1.010 0.020
RIT N74 C21 single 1.330 0.020
RIT C21 O76 double 1.220 0.020
RIT C28 C26 single 1.511 0.020
RIT H261 C26 single 1.092 0.020
RIT H262 C26 single 1.092 0.020
RIT C28 C31 double 1.390 0.020
RIT C35 C28 single 1.390 0.020
RIT C31 C32 single 1.390 0.020
RIT H31 C31 single 1.083 0.020
RIT C32 C33 double 1.390 0.020
RIT H32 C32 single 1.083 0.020
RIT C33 C34 single 1.390 0.020
RIT H33 C33 single 1.083 0.020
RIT C34 C35 double 1.390 0.020
RIT H34 C34 single 1.083 0.020
RIT H35 C35 single 1.083 0.020
RIT HO4 O41 single 0.967 0.020
RIT C45 C44 single 1.511 0.020
RIT H441 C44 single 1.092 0.020
RIT H442 C44 single 1.092 0.020
RIT C45 C48 double 1.390 0.020
RIT C52 C45 single 1.390 0.020
RIT C48 C49 single 1.390 0.020
RIT H48 C48 single 1.083 0.020
RIT C49 C50 double 1.390 0.020
RIT H49 C49 single 1.083 0.020
RIT C50 C51 single 1.390 0.020
RIT H50 C50 single 1.083 0.020
RIT C51 C52 double 1.390 0.020
RIT H51 C51 single 1.083 0.020
RIT H52 C52 single 1.083 0.020
RIT H58 N58 single 1.010 0.020
RIT C64 C62 single 1.524 0.020
RIT C68 C62 single 1.524 0.020
RIT H62 C62 single 1.099 0.020
RIT H641 C64 single 1.059 0.020
RIT H642 C64 single 1.059 0.020
RIT H643 C64 single 1.059 0.020
RIT H681 C68 single 1.059 0.020
RIT H682 C68 single 1.059 0.020
RIT H683 C68 single 1.059 0.020
RIT C75 N74 single 1.455 0.020
RIT C95 N74 single 1.455 0.020
RIT C77 C75 single 1.510 0.020
RIT H751 C75 single 1.092 0.020
RIT H752 C75 single 1.092 0.020
RIT C77 C80 double 1.387 0.020
RIT N83 C77 single 1.350 0.020
RIT C80 S81 single 1.745 0.020
RIT H80 C80 single 1.083 0.020
RIT S81 C82 single 1.745 0.020
RIT C82 N83 double 1.350 0.020
RIT C85 C82 single 1.480 0.020
RIT C86 C85 single 1.524 0.020
RIT C90 C85 single 1.524 0.020
RIT H85 C85 single 1.099 0.020
RIT H861 C86 single 1.059 0.020
RIT H862 C86 single 1.059 0.020
RIT H863 C86 single 1.059 0.020
RIT H901 C90 single 1.059 0.020
RIT H902 C90 single 1.059 0.020
RIT H903 C90 single 1.059 0.020
RIT H951 C95 single 1.059 0.020
RIT H952 C95 single 1.059 0.020
RIT H953 C95 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
RIT O76 C21 N74 123.000 3.000
RIT O76 C21 N20 123.000 3.000
RIT N74 C21 N20 120.000 3.000
RIT C21 N74 C95 127.000 3.000
RIT C21 N74 C75 127.000 3.000
RIT C95 N74 C75 120.000 3.000
RIT N74 C95 H953 109.470 3.000
RIT N74 C95 H952 109.470 3.000
RIT N74 C95 H951 109.470 3.000
RIT H953 C95 H952 109.470 3.000
RIT H953 C95 H951 109.470 3.000
RIT H952 C95 H951 109.470 3.000
RIT N74 C75 H751 109.470 3.000
RIT N74 C75 H752 109.470 3.000
RIT N74 C75 C77 109.500 3.000
RIT H751 C75 H752 107.900 3.000
RIT H751 C75 C77 109.470 3.000
RIT H752 C75 C77 109.470 3.000
RIT C75 C77 N83 126.000 3.000
RIT C75 C77 C80 126.000 3.000
RIT N83 C77 C80 108.000 3.000
RIT C77 N83 C82 108.000 3.000
RIT N83 C82 C85 126.000 3.000
RIT N83 C82 S81 108.000 3.000
RIT C85 C82 S81 108.000 3.000
RIT C82 C85 H85 109.470 3.000
RIT C82 C85 C90 109.470 3.000
RIT C82 C85 C86 109.470 3.000
RIT H85 C85 C90 108.340 3.000
RIT H85 C85 C86 108.340 3.000
RIT C90 C85 C86 111.000 3.000
RIT C85 C90 H903 109.470 3.000
RIT C85 C90 H902 109.470 3.000
RIT C85 C90 H901 109.470 3.000
RIT H903 C90 H902 109.470 3.000
RIT H903 C90 H901 109.470 3.000
RIT H902 C90 H901 109.470 3.000
RIT C85 C86 H863 109.470 3.000
RIT C85 C86 H862 109.470 3.000
RIT C85 C86 H861 109.470 3.000
RIT H863 C86 H862 109.470 3.000
RIT H863 C86 H861 109.470 3.000
RIT H862 C86 H861 109.470 3.000
RIT C82 S81 C80 97.436 3.000
RIT S81 C80 H80 108.000 3.000
RIT S81 C80 C77 108.000 3.000
RIT H80 C80 C77 126.000 3.000
RIT C21 N20 H20 120.000 3.000
RIT C21 N20 C19 121.500 3.000
RIT H20 N20 C19 118.500 3.000
RIT N20 C19 H19 108.550 3.000
RIT N20 C19 C62 110.000 3.000
RIT N20 C19 C18 111.600 3.000
RIT H19 C19 C62 108.340 3.000
RIT H19 C19 C18 108.810 3.000
RIT C62 C19 C18 109.470 3.000
RIT C19 C62 H62 108.340 3.000
RIT C19 C62 C68 111.000 3.000
RIT C19 C62 C64 111.000 3.000
RIT H62 C62 C68 108.340 3.000
RIT H62 C62 C64 108.340 3.000
RIT C68 C62 C64 111.000 3.000
RIT C62 C68 H683 109.470 3.000
RIT C62 C68 H682 109.470 3.000
RIT C62 C68 H681 109.470 3.000
RIT H683 C68 H682 109.470 3.000
RIT H683 C68 H681 109.470 3.000
RIT H682 C68 H681 109.470 3.000
RIT C62 C64 H643 109.470 3.000
RIT C62 C64 H642 109.470 3.000
RIT C62 C64 H641 109.470 3.000
RIT H643 C64 H642 109.470 3.000
RIT H643 C64 H641 109.470 3.000
RIT H642 C64 H641 109.470 3.000
RIT C19 C18 O61 120.500 3.000
RIT C19 C18 N58 116.500 3.000
RIT O61 C18 N58 123.000 3.000
RIT C18 N58 H58 120.000 3.000
RIT C18 N58 C15 121.500 3.000
RIT H58 N58 C15 118.500 3.000
RIT N58 C15 H15 108.550 3.000
RIT N58 C15 C44 110.000 3.000
RIT N58 C15 C14 110.000 3.000
RIT H15 C15 C44 108.340 3.000
RIT H15 C15 C14 108.340 3.000
RIT C44 C15 C14 109.470 3.000
RIT C15 C44 H441 109.470 3.000
RIT C15 C44 H442 109.470 3.000
RIT C15 C44 C45 109.470 3.000
RIT H441 C44 H442 107.900 3.000
RIT H441 C44 C45 109.470 3.000
RIT H442 C44 C45 109.470 3.000
RIT C44 C45 C52 120.000 3.000
RIT C44 C45 C48 120.000 3.000
RIT C52 C45 C48 120.000 3.000
RIT C45 C52 H52 120.000 3.000
RIT C45 C52 C51 120.000 3.000
RIT H52 C52 C51 120.000 3.000
RIT C52 C51 H51 120.000 3.000
RIT C52 C51 C50 120.000 3.000
RIT H51 C51 C50 120.000 3.000
RIT C51 C50 H50 120.000 3.000
RIT C51 C50 C49 120.000 3.000
RIT H50 C50 C49 120.000 3.000
RIT C50 C49 H49 120.000 3.000
RIT C50 C49 C48 120.000 3.000
RIT H49 C49 C48 120.000 3.000
RIT C49 C48 H48 120.000 3.000
RIT C49 C48 C45 120.000 3.000
RIT H48 C48 C45 120.000 3.000
RIT C15 C14 H141 109.470 3.000
RIT C15 C14 H142 109.470 3.000
RIT C15 C14 C13 111.000 3.000
RIT H141 C14 H142 107.900 3.000
RIT H141 C14 C13 109.470 3.000
RIT H142 C14 C13 109.470 3.000
RIT C14 C13 H13 108.340 3.000
RIT C14 C13 O41 109.470 3.000
RIT C14 C13 C12 111.000 3.000
RIT H13 C13 O41 109.470 3.000
RIT H13 C13 C12 108.340 3.000
RIT O41 C13 C12 109.470 3.000
RIT C13 O41 HO4 109.470 3.000
RIT C13 C12 H12 108.340 3.000
RIT C13 C12 C26 111.000 3.000
RIT C13 C12 N11 110.000 3.000
RIT H12 C12 C26 108.340 3.000
RIT H12 C12 N11 108.550 3.000
RIT C26 C12 N11 110.000 3.000
RIT C12 C26 H261 109.470 3.000
RIT C12 C26 H262 109.470 3.000
RIT C12 C26 C28 109.470 3.000
RIT H261 C26 H262 107.900 3.000
RIT H261 C26 C28 109.470 3.000
RIT H262 C26 C28 109.470 3.000
RIT C26 C28 C35 120.000 3.000
RIT C26 C28 C31 120.000 3.000
RIT C35 C28 C31 120.000 3.000
RIT C28 C35 H35 120.000 3.000
RIT C28 C35 C34 120.000 3.000
RIT H35 C35 C34 120.000 3.000
RIT C35 C34 H34 120.000 3.000
RIT C35 C34 C33 120.000 3.000
RIT H34 C34 C33 120.000 3.000
RIT C34 C33 H33 120.000 3.000
RIT C34 C33 C32 120.000 3.000
RIT H33 C33 C32 120.000 3.000
RIT C33 C32 H32 120.000 3.000
RIT C33 C32 C31 120.000 3.000
RIT H32 C32 C31 120.000 3.000
RIT C32 C31 H31 120.000 3.000
RIT C32 C31 C28 120.000 3.000
RIT H31 C31 C28 120.000 3.000
RIT C12 N11 H11 118.500 3.000
RIT C12 N11 C10 121.500 3.000
RIT H11 N11 C10 120.000 3.000
RIT N11 C10 O24 123.000 3.000
RIT N11 C10 O7 118.000 3.000
RIT O24 C10 O7 119.000 3.000
RIT C10 O7 C6 120.000 3.000
RIT O7 C6 H61 109.470 3.000
RIT O7 C6 H62A 109.470 3.000
RIT O7 C6 C2 109.500 3.000
RIT H61 C6 H62A 107.900 3.000
RIT H61 C6 C2 109.470 3.000
RIT H62A C6 C2 109.470 3.000
RIT C6 C2 S3 108.000 3.000
RIT C6 C2 C1 126.000 3.000
RIT S3 C2 C1 108.000 3.000
RIT C2 S3 C4 97.371 3.000
RIT S3 C4 H4 108.000 3.000
RIT S3 C4 N5 108.000 3.000
RIT H4 C4 N5 126.000 3.000
RIT C4 N5 C1 108.000 3.000
RIT N5 C1 H1 126.000 3.000
RIT N5 C1 C2 108.000 3.000
RIT H1 C1 C2 126.000 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
RIT CONST_1 O76 C21 N74 C75 180.000 0.000 0
RIT var_1 C21 N74 C95 H951 5.067 20.000 1
RIT var_2 C21 N74 C75 C77 89.968 20.000 1
RIT var_3 N74 C75 C77 N83 -90.210 20.000 2
RIT CONST_2 C75 C77 C80 S81 180.000 0.000 0
RIT CONST_3 C75 C77 N83 C82 180.000 0.000 0
RIT CONST_4 C77 N83 C82 S81 0.000 0.000 0
RIT var_4 N83 C82 C85 C86 120.301 20.000 1
RIT var_5 C82 C85 C90 H901 -59.994 20.000 3
RIT var_6 C82 C85 C86 H861 -179.988 20.000 3
RIT CONST_5 N83 C82 S81 C80 0.000 0.000 0
RIT CONST_6 C82 S81 C80 C77 0.000 0.000 0
RIT CONST_7 O76 C21 N20 C19 0.000 0.000 0
RIT var_7 C21 N20 C19 C18 -150.000 20.000 3
RIT var_8 N20 C19 C62 C64 66.327 20.000 3
RIT var_9 C19 C62 C68 H681 -66.073 20.000 3
RIT var_10 C19 C62 C64 H641 -179.939 20.000 3
RIT var_11 N20 C19 C18 N58 174.060 20.000 3
RIT CONST_8 C19 C18 N58 C15 180.000 0.000 0
RIT var_12 C18 N58 C15 C14 -141.260 20.000 3
RIT var_13 N58 C15 C44 C45 -60.051 20.000 3
RIT var_14 C15 C44 C45 C52 -90.283 20.000 2
RIT CONST_9 C44 C45 C48 C49 180.000 0.000 0
RIT CONST_10 C44 C45 C52 C51 180.000 0.000 0
RIT CONST_11 C45 C52 C51 C50 0.000 0.000 0
RIT CONST_12 C52 C51 C50 C49 0.000 0.000 0
RIT CONST_13 C51 C50 C49 C48 0.000 0.000 0
RIT CONST_14 C50 C49 C48 C45 0.000 0.000 0
RIT var_15 N58 C15 C14 C13 66.234 20.000 3
RIT var_16 C15 C14 C13 C12 173.506 20.000 3
RIT var_17 C14 C13 O41 HO4 -58.156 20.000 1
RIT var_18 C14 C13 C12 N11 59.988 20.000 3
RIT var_19 C13 C12 C26 C28 179.987 20.000 3
RIT var_20 C12 C26 C28 C35 -90.263 20.000 2
RIT CONST_15 C26 C28 C31 C32 180.000 0.000 0
RIT CONST_16 C26 C28 C35 C34 180.000 0.000 0
RIT CONST_17 C28 C35 C34 C33 0.000 0.000 0
RIT CONST_18 C35 C34 C33 C32 0.000 0.000 0
RIT CONST_19 C34 C33 C32 C31 0.000 0.000 0
RIT CONST_20 C33 C32 C31 C28 0.000 0.000 0
RIT var_21 C13 C12 N11 C10 -149.971 20.000 3
RIT CONST_21 C12 N11 C10 O7 180.000 0.000 0
RIT var_22 N11 C10 O7 C6 -179.995 20.000 1
RIT var_23 C10 O7 C6 C2 179.969 20.000 1
RIT var_24 O7 C6 C2 S3 -89.982 20.000 2
RIT CONST_22 C6 C2 S3 C4 180.000 0.000 0
RIT CONST_23 C2 S3 C4 N5 0.000 0.000 0
RIT CONST_24 S3 C4 N5 C1 0.000 0.000 0
RIT CONST_25 C4 N5 C1 C2 0.000 0.000 0
RIT CONST_26 N5 C1 C2 C6 180.000 0.000 0
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
RIT chir_01 C12 N11 C13 C26 positiv
RIT chir_02 C13 C12 C14 O41 positiv
RIT chir_03 C15 C14 C44 N58 positiv
RIT chir_04 C19 C18 N20 C62 negativ
RIT chir_05 C62 C19 C64 C68 negativ
RIT chir_06 C85 C82 C86 C90 negativ
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
RIT plan-1 C1 0.020
RIT plan-1 C2 0.020
RIT plan-1 N5 0.020
RIT plan-1 H1 0.020
RIT plan-1 S3 0.020
RIT plan-1 C4 0.020
RIT plan-1 C6 0.020
RIT plan-1 H4 0.020
RIT plan-2 C10 0.020
RIT plan-2 O7 0.020
RIT plan-2 N11 0.020
RIT plan-2 O24 0.020
RIT plan-2 H11 0.020
RIT plan-3 N11 0.020
RIT plan-3 C10 0.020
RIT plan-3 C12 0.020
RIT plan-3 H11 0.020
RIT plan-4 C18 0.020
RIT plan-4 C19 0.020
RIT plan-4 N58 0.020
RIT plan-4 O61 0.020
RIT plan-4 H58 0.020
RIT plan-5 N20 0.020
RIT plan-5 C19 0.020
RIT plan-5 C21 0.020
RIT plan-5 H20 0.020
RIT plan-6 C21 0.020
RIT plan-6 N20 0.020
RIT plan-6 N74 0.020
RIT plan-6 O76 0.020
RIT plan-6 H20 0.020
RIT plan-7 C28 0.020
RIT plan-7 C26 0.020
RIT plan-7 C31 0.020
RIT plan-7 C35 0.020
RIT plan-7 C32 0.020
RIT plan-7 C33 0.020
RIT plan-7 C34 0.020
RIT plan-7 H31 0.020
RIT plan-7 H32 0.020
RIT plan-7 H33 0.020
RIT plan-7 H34 0.020
RIT plan-7 H35 0.020
RIT plan-8 C45 0.020
RIT plan-8 C44 0.020
RIT plan-8 C48 0.020
RIT plan-8 C52 0.020
RIT plan-8 C49 0.020
RIT plan-8 C50 0.020
RIT plan-8 C51 0.020
RIT plan-8 H48 0.020
RIT plan-8 H49 0.020
RIT plan-8 H50 0.020
RIT plan-8 H51 0.020
RIT plan-8 H52 0.020
RIT plan-9 N58 0.020
RIT plan-9 C15 0.020
RIT plan-9 C18 0.020
RIT plan-9 H58 0.020
RIT plan-10 N74 0.020
RIT plan-10 C21 0.020
RIT plan-10 C75 0.020
RIT plan-10 C95 0.020
RIT plan-11 C77 0.020
RIT plan-11 C75 0.020
RIT plan-11 C80 0.020
RIT plan-11 N83 0.020
RIT plan-11 S81 0.020
RIT plan-11 C82 0.020
RIT plan-11 H80 0.020
RIT plan-11 C85 0.020
# ------------------------------------------------------
|
