1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LIZ LIZ 'N-{(1S,2S)-2-[bis(carboxymethyl)amin' non-polymer 89 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIZ
#
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
LIZ S1 S S1 0.000 0.000 0.000 0.000
LIZ C26 C C 0.000 -0.368 -0.359 1.634
LIZ N5 N NH1 0.000 0.605 -0.776 2.467
LIZ HN5 H H 0.000 0.397 -0.943 3.442
LIZ C28 C CT 0.000 1.963 -0.987 1.961
LIZ C27 C CH2 0.000 2.862 -1.475 3.099
LIZ H27 H H 0.000 2.469 -2.414 3.495
LIZ H27A H H 0.000 2.881 -0.726 3.893
LIZ O13 O OH1 0.000 4.186 -1.682 2.605
LIZ HO13 H H 0.000 4.753 -1.991 3.324
LIZ C30 C CH2 0.000 2.511 0.329 1.407
LIZ H30 H H 0.000 1.842 0.703 0.629
LIZ H30A H H 0.000 3.503 0.159 0.982
LIZ O12 O OH1 0.000 2.602 1.289 2.462
LIZ HO12 H H 0.000 2.948 2.121 2.111
LIZ C29 C CH2 0.000 1.935 -2.037 0.848
LIZ H29 H H 0.000 2.957 -2.276 0.548
LIZ H29A H H 0.000 1.388 -1.641 -0.011
LIZ O11 O OH1 0.000 1.287 -3.218 1.324
LIZ HO11 H H 0.000 1.269 -3.880 0.620
LIZ N4 N NH1 0.000 -1.631 -0.225 2.085
LIZ HN4 H H 0.000 -1.863 -0.508 3.026
LIZ C22 C CR6 0.000 -2.620 0.305 1.249
LIZ C21 C CR16 0.000 -2.979 -0.364 0.085
LIZ H21 H H 0.000 -2.492 -1.295 -0.177
LIZ C23 C CR16 0.000 -3.246 1.499 1.581
LIZ H23 H H 0.000 -2.969 2.023 2.487
LIZ C24 C CR16 0.000 -4.222 2.019 0.754
LIZ H24 H H 0.000 -4.710 2.950 1.012
LIZ C19 C CR6 0.000 -4.576 1.351 -0.403
LIZ C20 C CR16 0.000 -3.956 0.161 -0.737
LIZ H20 H H 0.000 -4.237 -0.360 -1.644
LIZ C25 C CH2 0.000 -5.643 1.921 -1.305
LIZ H25 H H 0.000 -5.367 1.749 -2.347
LIZ H25A H H 0.000 -5.734 2.995 -1.126
LIZ C11 C CH1 0.000 -6.980 1.238 -1.009
LIZ H11 H H 0.000 -6.849 0.147 -1.040
LIZ N1 N NT 0.000 -7.449 1.638 0.325
LIZ C2 C CH2 0.000 -8.545 2.609 0.228
LIZ H2 H H 0.000 -8.905 2.853 1.230
LIZ H2A H H 0.000 -9.362 2.179 -0.356
LIZ C1 C C 0.000 -8.049 3.861 -0.447
LIZ O1 O OC -0.500 -8.840 4.802 -0.681
LIZ O2 O OC -0.500 -6.846 3.962 -0.775
LIZ C4 C CH2 0.000 -7.851 0.466 1.114
LIZ H4 H H 0.000 -8.539 -0.148 0.529
LIZ H4A H H 0.000 -8.349 0.797 2.028
LIZ C3 C C 0.000 -6.631 -0.343 1.470
LIZ O3 O OC -0.500 -5.492 0.073 1.162
LIZ O4 O OC -0.500 -6.757 -1.431 2.074
LIZ C12 C CH2 0.000 -8.009 1.658 -2.058
LIZ H12 H H 0.000 -7.534 1.691 -3.041
LIZ H12A H H 0.000 -8.398 2.648 -1.810
LIZ N2 N NT 0.000 -9.113 0.688 -2.078
LIZ C6 C CH2 0.000 -9.556 0.422 -3.453
LIZ H6 H H 0.000 -9.714 1.369 -3.973
LIZ H6A H H 0.000 -10.493 -0.140 -3.430
LIZ C5 C C 0.000 -8.504 -0.381 -4.174
LIZ O5 O OC -0.500 -7.497 -0.791 -3.555
LIZ O6 O OC -0.500 -8.637 -0.637 -5.391
LIZ C13 C CH1 0.000 -10.231 1.146 -1.243
LIZ H13 H H 0.000 -9.969 1.027 -0.183
LIZ C14 C CH1 0.000 -11.476 0.314 -1.558
LIZ H14 H H 0.000 -11.738 0.433 -2.619
LIZ N3 N NT 0.000 -11.204 -1.102 -1.277
LIZ C10 C CH2 0.000 -10.088 -1.596 -2.096
LIZ H10 H H 0.000 -9.202 -0.986 -1.909
LIZ H10A H H 0.000 -10.357 -1.531 -3.152
LIZ C9 C C 0.000 -9.797 -3.030 -1.737
LIZ O9 O OC -0.500 -10.535 -3.633 -0.926
LIZ O10 O OC -0.500 -8.820 -3.618 -2.251
LIZ C8 C CH2 0.000 -12.407 -1.920 -1.478
LIZ H8 H H 0.000 -12.128 -2.869 -1.941
LIZ H8A H H 0.000 -13.102 -1.388 -2.131
LIZ C7 C C 0.000 -13.064 -2.182 -0.148
LIZ O8 O OC -0.500 -14.176 -2.753 -0.101
LIZ O7 O OC -0.500 -12.498 -1.827 0.910
LIZ C18 C CH2 0.000 -12.641 0.791 -0.688
LIZ H18 H H 0.000 -12.382 0.671 0.366
LIZ H18A H H 0.000 -13.530 0.197 -0.913
LIZ C17 C CH2 0.000 -12.925 2.266 -0.981
LIZ H17 H H 0.000 -13.757 2.606 -0.361
LIZ H17A H H 0.000 -13.186 2.384 -2.035
LIZ C16 C CH2 0.000 -11.680 3.097 -0.666
LIZ H16 H H 0.000 -11.422 2.979 0.388
LIZ H16A H H 0.000 -11.884 4.150 -0.874
LIZ C15 C CH2 0.000 -10.515 2.621 -1.535
LIZ H15A H H 0.000 -9.627 3.215 -1.310
LIZ H15 H H 0.000 -10.775 2.741 -2.589
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
LIZ S1 n/a C26 START
LIZ C26 S1 N4 .
LIZ N5 C26 C28 .
LIZ HN5 N5 . .
LIZ C28 N5 C29 .
LIZ C27 C28 O13 .
LIZ H27 C27 . .
LIZ H27A C27 . .
LIZ O13 C27 HO13 .
LIZ HO13 O13 . .
LIZ C30 C28 O12 .
LIZ H30 C30 . .
LIZ H30A C30 . .
LIZ O12 C30 HO12 .
LIZ HO12 O12 . .
LIZ C29 C28 O11 .
LIZ H29 C29 . .
LIZ H29A C29 . .
LIZ O11 C29 HO11 .
LIZ HO11 O11 . .
LIZ N4 C26 C22 .
LIZ HN4 N4 . .
LIZ C22 N4 C23 .
LIZ C21 C22 H21 .
LIZ H21 C21 . .
LIZ C23 C22 C24 .
LIZ H23 C23 . .
LIZ C24 C23 C19 .
LIZ H24 C24 . .
LIZ C19 C24 C25 .
LIZ C20 C19 H20 .
LIZ H20 C20 . .
LIZ C25 C19 C11 .
LIZ H25 C25 . .
LIZ H25A C25 . .
LIZ C11 C25 C12 .
LIZ H11 C11 . .
LIZ N1 C11 C4 .
LIZ C2 N1 C1 .
LIZ H2 C2 . .
LIZ H2A C2 . .
LIZ C1 C2 O2 .
LIZ O1 C1 . .
LIZ O2 C1 . .
LIZ C4 N1 C3 .
LIZ H4 C4 . .
LIZ H4A C4 . .
LIZ C3 C4 O4 .
LIZ O3 C3 . .
LIZ O4 C3 . .
LIZ C12 C11 N2 .
LIZ H12 C12 . .
LIZ H12A C12 . .
LIZ N2 C12 C13 .
LIZ C6 N2 C5 .
LIZ H6 C6 . .
LIZ H6A C6 . .
LIZ C5 C6 O6 .
LIZ O5 C5 . .
LIZ O6 C5 . .
LIZ C13 N2 C14 .
LIZ H13 C13 . .
LIZ C14 C13 C18 .
LIZ H14 C14 . .
LIZ N3 C14 C8 .
LIZ C10 N3 C9 .
LIZ H10 C10 . .
LIZ H10A C10 . .
LIZ C9 C10 O10 .
LIZ O9 C9 . .
LIZ O10 C9 . .
LIZ C8 N3 C7 .
LIZ H8 C8 . .
LIZ H8A C8 . .
LIZ C7 C8 O7 .
LIZ O8 C7 . .
LIZ O7 C7 . .
LIZ C18 C14 C17 .
LIZ H18 C18 . .
LIZ H18A C18 . .
LIZ C17 C18 C16 .
LIZ H17 C17 . .
LIZ H17A C17 . .
LIZ C16 C17 C15 .
LIZ H16 C16 . .
LIZ H16A C16 . .
LIZ C15 C16 H15 .
LIZ H15A C15 . .
LIZ H15 C15 . END
LIZ C13 C15 . ADD
LIZ C20 C21 . 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
LIZ C4 N1 single 1.469 0.020
LIZ N1 C11 single 1.469 0.020
LIZ C2 N1 single 1.469 0.020
LIZ C8 N3 single 1.469 0.020
LIZ C10 N3 single 1.469 0.020
LIZ N3 C14 single 1.469 0.020
LIZ C3 C4 single 1.510 0.020
LIZ C5 C6 single 1.510 0.020
LIZ O6 C5 deloc 1.250 0.020
LIZ O5 C5 deloc 1.250 0.020
LIZ C6 N2 single 1.469 0.020
LIZ C7 C8 single 1.510 0.020
LIZ O7 C7 deloc 1.250 0.020
LIZ O8 C7 deloc 1.250 0.020
LIZ C9 C10 single 1.510 0.020
LIZ C13 C15 single 1.524 0.020
LIZ C14 C13 single 1.524 0.020
LIZ C13 N2 single 1.469 0.020
LIZ C15 C16 single 1.524 0.020
LIZ C17 C18 single 1.524 0.020
LIZ C16 C17 single 1.524 0.020
LIZ C20 C21 double 1.390 0.020
LIZ C20 C19 single 1.390 0.020
LIZ C21 C22 single 1.390 0.020
LIZ C23 C22 double 1.390 0.020
LIZ C22 N4 single 1.350 0.020
LIZ C19 C24 double 1.390 0.020
LIZ C24 C23 single 1.390 0.020
LIZ N4 C26 single 1.330 0.020
LIZ C26 S1 double 1.565 0.020
LIZ N5 C26 single 1.330 0.020
LIZ C28 N5 single 1.450 0.020
LIZ C29 C28 single 1.524 0.020
LIZ C30 C28 single 1.524 0.020
LIZ C27 C28 single 1.524 0.020
LIZ O10 C9 deloc 1.250 0.020
LIZ O9 C9 deloc 1.250 0.020
LIZ C18 C14 single 1.524 0.020
LIZ N2 C12 single 1.469 0.020
LIZ C12 C11 single 1.524 0.020
LIZ C11 C25 single 1.524 0.020
LIZ O4 C3 deloc 1.250 0.020
LIZ O3 C3 deloc 1.250 0.020
LIZ C1 C2 single 1.510 0.020
LIZ O2 C1 deloc 1.250 0.020
LIZ O1 C1 deloc 1.250 0.020
LIZ C25 C19 single 1.511 0.020
LIZ O11 C29 single 1.432 0.020
LIZ O12 C30 single 1.432 0.020
LIZ O13 C27 single 1.432 0.020
LIZ H4 C4 single 1.092 0.020
LIZ H4A C4 single 1.092 0.020
LIZ H6 C6 single 1.092 0.020
LIZ H6A C6 single 1.092 0.020
LIZ H8 C8 single 1.092 0.020
LIZ H8A C8 single 1.092 0.020
LIZ H10 C10 single 1.092 0.020
LIZ H10A C10 single 1.092 0.020
LIZ H13 C13 single 1.099 0.020
LIZ H15 C15 single 1.092 0.020
LIZ H15A C15 single 1.092 0.020
LIZ H17 C17 single 1.092 0.020
LIZ H17A C17 single 1.092 0.020
LIZ H20 C20 single 1.083 0.020
LIZ H21 C21 single 1.083 0.020
LIZ H24 C24 single 1.083 0.020
LIZ H14 C14 single 1.099 0.020
LIZ H18 C18 single 1.092 0.020
LIZ H18A C18 single 1.092 0.020
LIZ H16 C16 single 1.092 0.020
LIZ H16A C16 single 1.092 0.020
LIZ H12 C12 single 1.092 0.020
LIZ H12A C12 single 1.092 0.020
LIZ H11 C11 single 1.099 0.020
LIZ H2 C2 single 1.092 0.020
LIZ H2A C2 single 1.092 0.020
LIZ H25 C25 single 1.092 0.020
LIZ H25A C25 single 1.092 0.020
LIZ H23 C23 single 1.083 0.020
LIZ HN4 N4 single 1.010 0.020
LIZ HN5 N5 single 1.010 0.020
LIZ H29 C29 single 1.092 0.020
LIZ H29A C29 single 1.092 0.020
LIZ HO11 O11 single 0.967 0.020
LIZ H30 C30 single 1.092 0.020
LIZ H30A C30 single 1.092 0.020
LIZ HO12 O12 single 0.967 0.020
LIZ H27 C27 single 1.092 0.020
LIZ H27A C27 single 1.092 0.020
LIZ 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
LIZ S1 C26 N5 120.000 3.000
LIZ S1 C26 N4 120.000 3.000
LIZ N5 C26 N4 120.000 3.000
LIZ C26 N5 HN5 120.000 3.000
LIZ C26 N5 C28 121.500 3.000
LIZ HN5 N5 C28 118.500 3.000
LIZ N5 C28 C27 110.000 3.000
LIZ N5 C28 C30 110.000 3.000
LIZ N5 C28 C29 110.000 3.000
LIZ C27 C28 C30 111.000 3.000
LIZ C27 C28 C29 111.000 3.000
LIZ C30 C28 C29 111.000 3.000
LIZ C28 C27 H27 109.470 3.000
LIZ C28 C27 H27A 109.470 3.000
LIZ C28 C27 O13 109.470 3.000
LIZ H27 C27 H27A 107.900 3.000
LIZ H27 C27 O13 109.470 3.000
LIZ H27A C27 O13 109.470 3.000
LIZ C27 O13 HO13 109.470 3.000
LIZ C28 C30 H30 109.470 3.000
LIZ C28 C30 H30A 109.470 3.000
LIZ C28 C30 O12 109.470 3.000
LIZ H30 C30 H30A 107.900 3.000
LIZ H30 C30 O12 109.470 3.000
LIZ H30A C30 O12 109.470 3.000
LIZ C30 O12 HO12 109.470 3.000
LIZ C28 C29 H29 109.470 3.000
LIZ C28 C29 H29A 109.470 3.000
LIZ C28 C29 O11 109.470 3.000
LIZ H29 C29 H29A 107.900 3.000
LIZ H29 C29 O11 109.470 3.000
LIZ H29A C29 O11 109.470 3.000
LIZ C29 O11 HO11 109.470 3.000
LIZ C26 N4 HN4 120.000 3.000
LIZ C26 N4 C22 120.000 3.000
LIZ HN4 N4 C22 120.000 3.000
LIZ N4 C22 C21 120.000 3.000
LIZ N4 C22 C23 120.000 3.000
LIZ C21 C22 C23 120.000 3.000
LIZ C22 C21 H21 120.000 3.000
LIZ C22 C21 C20 120.000 3.000
LIZ H21 C21 C20 120.000 3.000
LIZ C22 C23 H23 120.000 3.000
LIZ C22 C23 C24 120.000 3.000
LIZ H23 C23 C24 120.000 3.000
LIZ C23 C24 H24 120.000 3.000
LIZ C23 C24 C19 120.000 3.000
LIZ H24 C24 C19 120.000 3.000
LIZ C24 C19 C20 120.000 3.000
LIZ C24 C19 C25 120.000 3.000
LIZ C20 C19 C25 120.000 3.000
LIZ C19 C20 H20 120.000 3.000
LIZ C19 C20 C21 120.000 3.000
LIZ H20 C20 C21 120.000 3.000
LIZ C19 C25 H25 109.470 3.000
LIZ C19 C25 H25A 109.470 3.000
LIZ C19 C25 C11 109.470 3.000
LIZ H25 C25 H25A 107.900 3.000
LIZ H25 C25 C11 109.470 3.000
LIZ H25A C25 C11 109.470 3.000
LIZ C25 C11 H11 108.340 3.000
LIZ C25 C11 N1 109.500 3.000
LIZ C25 C11 C12 109.470 3.000
LIZ H11 C11 N1 109.500 3.000
LIZ H11 C11 C12 108.340 3.000
LIZ N1 C11 C12 109.500 3.000
LIZ C11 N1 C2 109.470 3.000
LIZ C11 N1 C4 109.470 3.000
LIZ C2 N1 C4 109.470 3.000
LIZ N1 C2 H2 109.470 3.000
LIZ N1 C2 H2A 109.470 3.000
LIZ N1 C2 C1 109.500 3.000
LIZ H2 C2 H2A 107.900 3.000
LIZ H2 C2 C1 109.470 3.000
LIZ H2A C2 C1 109.470 3.000
LIZ C2 C1 O1 118.500 3.000
LIZ C2 C1 O2 118.500 3.000
LIZ O1 C1 O2 123.000 3.000
LIZ N1 C4 H4 109.470 3.000
LIZ N1 C4 H4A 109.470 3.000
LIZ N1 C4 C3 109.500 3.000
LIZ H4 C4 H4A 107.900 3.000
LIZ H4 C4 C3 109.470 3.000
LIZ H4A C4 C3 109.470 3.000
LIZ C4 C3 O3 118.500 3.000
LIZ C4 C3 O4 118.500 3.000
LIZ O3 C3 O4 123.000 3.000
LIZ C11 C12 H12 109.470 3.000
LIZ C11 C12 H12A 109.470 3.000
LIZ C11 C12 N2 109.500 3.000
LIZ H12 C12 H12A 107.900 3.000
LIZ H12 C12 N2 109.470 3.000
LIZ H12A C12 N2 109.470 3.000
LIZ C12 N2 C6 109.470 3.000
LIZ C12 N2 C13 109.470 3.000
LIZ C6 N2 C13 109.470 3.000
LIZ N2 C6 H6 109.470 3.000
LIZ N2 C6 H6A 109.470 3.000
LIZ N2 C6 C5 109.500 3.000
LIZ H6 C6 H6A 107.900 3.000
LIZ H6 C6 C5 109.470 3.000
LIZ H6A C6 C5 109.470 3.000
LIZ C6 C5 O5 118.500 3.000
LIZ C6 C5 O6 118.500 3.000
LIZ O5 C5 O6 123.000 3.000
LIZ N2 C13 H13 109.500 3.000
LIZ N2 C13 C14 109.500 3.000
LIZ N2 C13 C15 109.500 3.000
LIZ H13 C13 C14 108.340 3.000
LIZ H13 C13 C15 108.340 3.000
LIZ C14 C13 C15 111.000 3.000
LIZ C13 C14 H14 108.340 3.000
LIZ C13 C14 N3 109.500 3.000
LIZ C13 C14 C18 111.000 3.000
LIZ H14 C14 N3 109.500 3.000
LIZ H14 C14 C18 108.340 3.000
LIZ N3 C14 C18 109.500 3.000
LIZ C14 N3 C10 109.470 3.000
LIZ C14 N3 C8 109.470 3.000
LIZ C10 N3 C8 109.470 3.000
LIZ N3 C10 H10 109.470 3.000
LIZ N3 C10 H10A 109.470 3.000
LIZ N3 C10 C9 109.500 3.000
LIZ H10 C10 H10A 107.900 3.000
LIZ H10 C10 C9 109.470 3.000
LIZ H10A C10 C9 109.470 3.000
LIZ C10 C9 O9 118.500 3.000
LIZ C10 C9 O10 118.500 3.000
LIZ O9 C9 O10 123.000 3.000
LIZ N3 C8 H8 109.470 3.000
LIZ N3 C8 H8A 109.470 3.000
LIZ N3 C8 C7 109.500 3.000
LIZ H8 C8 H8A 107.900 3.000
LIZ H8 C8 C7 109.470 3.000
LIZ H8A C8 C7 109.470 3.000
LIZ C8 C7 O8 118.500 3.000
LIZ C8 C7 O7 118.500 3.000
LIZ O8 C7 O7 123.000 3.000
LIZ C14 C18 H18 109.470 3.000
LIZ C14 C18 H18A 109.470 3.000
LIZ C14 C18 C17 111.000 3.000
LIZ H18 C18 H18A 107.900 3.000
LIZ H18 C18 C17 109.470 3.000
LIZ H18A C18 C17 109.470 3.000
LIZ C18 C17 H17 109.470 3.000
LIZ C18 C17 H17A 109.470 3.000
LIZ C18 C17 C16 111.000 3.000
LIZ H17 C17 H17A 107.900 3.000
LIZ H17 C17 C16 109.470 3.000
LIZ H17A C17 C16 109.470 3.000
LIZ C17 C16 H16 109.470 3.000
LIZ C17 C16 H16A 109.470 3.000
LIZ C17 C16 C15 111.000 3.000
LIZ H16 C16 H16A 107.900 3.000
LIZ H16 C16 C15 109.470 3.000
LIZ H16A C16 C15 109.470 3.000
LIZ C16 C15 H15A 109.470 3.000
LIZ C16 C15 H15 109.470 3.000
LIZ C16 C15 C13 111.000 3.000
LIZ H15A C15 H15 107.900 3.000
LIZ H15A C15 C13 109.470 3.000
LIZ H15 C15 C13 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
LIZ CONST_1 S1 C26 N5 C28 0.000 0.000 0
LIZ var_1 C26 N5 C28 C29 -59.214 20.000 1
LIZ var_2 N5 C28 C27 O13 179.961 20.000 1
LIZ var_3 C28 C27 O13 HO13 -179.977 20.000 1
LIZ var_4 N5 C28 C30 O12 62.918 20.000 1
LIZ var_5 C28 C30 O12 HO12 -179.980 20.000 1
LIZ var_6 N5 C28 C29 O11 -53.620 20.000 1
LIZ var_7 C28 C29 O11 HO11 179.954 20.000 1
LIZ CONST_2 S1 C26 N4 C22 0.000 0.000 0
LIZ var_8 C26 N4 C22 C23 -116.683 20.000 1
LIZ CONST_3 N4 C22 C21 C20 180.000 0.000 0
LIZ CONST_4 N4 C22 C23 C24 180.000 0.000 0
LIZ CONST_5 C22 C23 C24 C19 0.000 0.000 0
LIZ CONST_6 C23 C24 C19 C25 180.000 0.000 0
LIZ CONST_7 C24 C19 C20 C21 0.000 0.000 0
LIZ CONST_8 C19 C20 C21 C22 0.000 0.000 0
LIZ var_9 C24 C19 C25 C11 -97.847 20.000 2
LIZ var_10 C19 C25 C11 C12 -171.483 20.000 3
LIZ var_11 C25 C11 N1 C4 -131.226 20.000 1
LIZ var_12 C11 N1 C2 C1 -62.577 20.000 1
LIZ var_13 N1 C2 C1 O2 -2.904 20.000 3
LIZ var_14 C11 N1 C4 C3 69.390 20.000 1
LIZ var_15 N1 C4 C3 O4 -175.685 20.000 3
LIZ var_16 C25 C11 C12 N2 160.381 20.000 3
LIZ var_17 C11 C12 N2 C13 95.817 20.000 1
LIZ var_18 C12 N2 C6 C5 71.013 20.000 1
LIZ var_19 N2 C6 C5 O6 -174.894 20.000 3
LIZ var_20 C12 N2 C13 C14 165.799 20.000 1
LIZ var_21 N2 C13 C15 C16 180.000 20.000 3
LIZ var_22 N2 C13 C14 C18 180.000 20.000 3
LIZ var_23 C13 C14 N3 C8 176.048 20.000 1
LIZ var_24 C14 N3 C10 C9 177.476 20.000 1
LIZ var_25 N3 C10 C9 O10 -174.966 20.000 3
LIZ var_26 C14 N3 C8 C7 -98.902 20.000 1
LIZ var_27 N3 C8 C7 O7 -6.760 20.000 3
LIZ var_28 C13 C14 C18 C17 60.000 20.000 3
LIZ var_29 C14 C18 C17 C16 -60.000 20.000 3
LIZ var_30 C18 C17 C16 C15 60.000 20.000 3
LIZ var_31 C17 C16 C15 C13 -60.000 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
LIZ chir_01 N1 C4 C11 C2 negativ
LIZ chir_02 N3 C8 C10 C14 negativ
LIZ chir_03 C13 C15 C14 N2 negativ
LIZ chir_04 C28 N5 C29 C30 negativ
LIZ chir_05 C14 N3 C13 C18 positiv
LIZ chir_06 N2 C6 C13 C12 positiv
LIZ chir_07 C11 N1 C12 C25 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
LIZ plan-1 C5 0.020
LIZ plan-1 C6 0.020
LIZ plan-1 O6 0.020
LIZ plan-1 O5 0.020
LIZ plan-2 C7 0.020
LIZ plan-2 C8 0.020
LIZ plan-2 O7 0.020
LIZ plan-2 O8 0.020
LIZ plan-3 C20 0.020
LIZ plan-3 C21 0.020
LIZ plan-3 C19 0.020
LIZ plan-3 H20 0.020
LIZ plan-3 C22 0.020
LIZ plan-3 C24 0.020
LIZ plan-3 C23 0.020
LIZ plan-3 H21 0.020
LIZ plan-3 N4 0.020
LIZ plan-3 H24 0.020
LIZ plan-3 C25 0.020
LIZ plan-3 H23 0.020
LIZ plan-3 HN4 0.020
LIZ plan-4 C26 0.020
LIZ plan-4 N4 0.020
LIZ plan-4 S1 0.020
LIZ plan-4 N5 0.020
LIZ plan-4 HN4 0.020
LIZ plan-4 HN5 0.020
LIZ plan-5 C9 0.020
LIZ plan-5 C10 0.020
LIZ plan-5 O10 0.020
LIZ plan-5 O9 0.020
LIZ plan-6 C3 0.020
LIZ plan-6 C4 0.020
LIZ plan-6 O4 0.020
LIZ plan-6 O3 0.020
LIZ plan-7 C1 0.020
LIZ plan-7 C2 0.020
LIZ plan-7 O2 0.020
LIZ plan-7 O1 0.020
LIZ plan-8 N4 0.020
LIZ plan-8 C22 0.020
LIZ plan-8 C26 0.020
LIZ plan-8 HN4 0.020
LIZ plan-9 N5 0.020
LIZ plan-9 C26 0.020
LIZ plan-9 C28 0.020
LIZ plan-9 HN5 0.020
# ------------------------------------------------------
|
