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
|
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
L2A L2A '"(2S,5S,8S,11S,15E,20S)-20-amino-2-(' non-polymer 92 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L2A
#
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
L2A OXT O OC -0.500 0.000 0.000 0.000
L2A C22 C C 0.000 -1.079 -0.588 0.233
L2A O6 O OC -0.500 -1.787 -0.994 -0.716
L2A C17 C CT 0.000 -1.527 -0.807 1.655
L2A C18 C CH3 0.000 -0.305 -0.879 2.572
L2A H18B H H 0.000 0.235 0.031 2.515
L2A H18A H H 0.000 -0.620 -1.039 3.571
L2A H18 H H 0.000 0.320 -1.678 2.269
L2A C19 C CH2 0.000 -2.319 -2.113 1.752
L2A H19 H H 0.000 -3.380 -1.907 1.595
L2A H19A H H 0.000 -2.177 -2.551 2.742
L2A C20 C CH2 0.000 -1.823 -3.091 0.684
L2A H20 H H 0.000 -0.776 -3.336 0.874
L2A H20A H H 0.000 -1.915 -2.629 -0.301
L2A C21 C CH2 0.000 -2.664 -4.368 0.732
L2A H21 H H 0.000 -3.490 -4.232 1.433
L2A H21A H H 0.000 -2.040 -5.201 1.062
L2A C23 C C1 0.000 -3.212 -4.662 -0.641
L2A H23 H H 0.000 -2.608 -4.475 -1.513
L2A CE C C1 0.000 -4.422 -5.145 -0.775
L2A HE H H 0.000 -5.026 -5.332 0.097
L2A CD C CH2 0.000 -4.969 -5.438 -2.147
L2A HD H H 0.000 -5.568 -6.350 -2.112
L2A HDA H H 0.000 -4.141 -5.575 -2.847
L2A CG C CH2 0.000 -5.841 -4.269 -2.609
L2A HG H H 0.000 -5.280 -3.656 -3.318
L2A HGA H H 0.000 -6.121 -3.662 -1.746
L2A CB1 C CH2 0.000 -7.102 -4.809 -3.287
L2A HB1 H H 0.000 -7.632 -5.467 -2.595
L2A HB1A H H 0.000 -6.822 -5.371 -4.180
L2A CA C CT 0.000 -8.010 -3.642 -3.680
L2A N N NH2 0.000 -7.447 -2.959 -4.852
L2A HNA H H 0.000 -7.249 -1.968 -4.815
L2A HN H H 0.000 -7.256 -3.478 -5.699
L2A CB2 C CH3 0.000 -9.404 -4.172 -4.020
L2A HB2B H H 0.000 -9.811 -4.666 -3.176
L2A HB2A H H 0.000 -10.033 -3.365 -4.293
L2A HB2 H H 0.000 -9.336 -4.854 -4.828
L2A C C C 0.000 -8.107 -2.672 -2.531
L2A O O O 0.000 -7.472 -2.868 -1.516
L2A N1 N NH1 0.000 -8.899 -1.586 -2.633
L2A HN1 H H 0.000 -9.421 -1.420 -3.481
L2A N4 N NH1 0.000 -2.403 0.310 2.078
L2A HN4 H H 0.000 -2.631 0.481 3.047
L2A C12 C C 0.000 -2.880 1.092 1.064
L2A O5 O O 0.000 -2.584 0.855 -0.089
L2A C11 C CH1 0.000 -3.777 2.253 1.403
L2A H11 H H 0.000 -3.166 3.124 1.677
L2A C13 C CH2 0.000 -4.686 1.873 2.575
L2A H13 H H 0.000 -4.077 1.494 3.398
L2A H13A H H 0.000 -5.386 1.099 2.255
L2A C14 C CH1 0.000 -5.463 3.107 3.038
L2A H14 H H 0.000 -4.767 3.834 3.480
L2A C16 C CH3 0.000 -6.500 2.693 4.083
L2A H16B H H 0.000 -7.040 3.546 4.404
L2A H16A H H 0.000 -7.171 1.992 3.658
L2A H16 H H 0.000 -6.011 2.252 4.913
L2A C15 C CH3 0.000 -6.171 3.742 1.840
L2A H15B H H 0.000 -5.480 3.874 1.048
L2A H15A H H 0.000 -6.959 3.111 1.518
L2A H15 H H 0.000 -6.568 4.684 2.121
L2A N3 N NH1 0.000 -4.602 2.578 0.221
L2A HN3 H H 0.000 -4.240 3.125 -0.546
L2A C6 C C 0.000 -5.877 2.100 0.222
L2A O4 O O 0.000 -6.289 1.452 1.160
L2A C5 C CH1 0.000 -6.769 2.385 -0.958
L2A H5 H H 0.000 -6.222 2.185 -1.891
L2A C7 C CH2 0.000 -7.216 3.849 -0.928
L2A H7 H H 0.000 -6.337 4.497 -0.898
L2A H7A H H 0.000 -7.826 4.024 -0.040
L2A C8 C CH1 0.000 -8.037 4.157 -2.183
L2A H8 H H 0.000 -8.870 3.445 -2.259
L2A C10 C CH3 0.000 -7.144 4.033 -3.419
L2A H10B H H 0.000 -6.762 3.047 -3.482
L2A H10A H H 0.000 -7.712 4.246 -4.288
L2A H10 H H 0.000 -6.340 4.718 -3.346
L2A C9 C CH3 0.000 -8.589 5.581 -2.094
L2A H9B H H 0.000 -9.206 5.669 -1.238
L2A H9A H H 0.000 -7.786 6.268 -2.020
L2A H9 H H 0.000 -9.157 5.795 -2.962
L2A N2 N NH1 0.000 -7.953 1.501 -0.877
L2A HN2 H H 0.000 -8.781 1.752 -0.355
L2A C2 C C 0.000 -7.846 0.320 -1.558
L2A O1 O O 0.000 -6.843 0.056 -2.186
L2A C1 C CH1 0.000 -9.002 -0.646 -1.513
L2A H1 H H 0.000 -9.947 -0.090 -1.587
L2A C3 C CH2 0.000 -8.968 -1.420 -0.194
L2A H3 H H 0.000 -9.072 -0.722 0.639
L2A H3A H H 0.000 -8.017 -1.949 -0.108
L2A C4 C C 0.000 -10.101 -2.413 -0.163
L2A O2 O OC -0.500 -10.885 -2.496 -1.135
L2A O3 O OC -0.500 -10.258 -3.154 0.832
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
L2A OXT n/a C22 START
L2A C22 OXT C17 .
L2A O6 C22 . .
L2A C17 C22 N4 .
L2A C18 C17 H18 .
L2A H18B C18 . .
L2A H18A C18 . .
L2A H18 C18 . .
L2A C19 C17 C20 .
L2A H19 C19 . .
L2A H19A C19 . .
L2A C20 C19 C21 .
L2A H20 C20 . .
L2A H20A C20 . .
L2A C21 C20 C23 .
L2A H21 C21 . .
L2A H21A C21 . .
L2A C23 C21 CE .
L2A H23 C23 . .
L2A CE C23 CD .
L2A HE CE . .
L2A CD CE CG .
L2A HD CD . .
L2A HDA CD . .
L2A CG CD CB1 .
L2A HG CG . .
L2A HGA CG . .
L2A CB1 CG CA .
L2A HB1 CB1 . .
L2A HB1A CB1 . .
L2A CA CB1 C .
L2A N CA HN .
L2A HNA N . .
L2A HN N . .
L2A CB2 CA HB2 .
L2A HB2B CB2 . .
L2A HB2A CB2 . .
L2A HB2 CB2 . .
L2A C CA N1 .
L2A O C . .
L2A N1 C HN1 .
L2A HN1 N1 . .
L2A N4 C17 C12 .
L2A HN4 N4 . .
L2A C12 N4 C11 .
L2A O5 C12 . .
L2A C11 C12 N3 .
L2A H11 C11 . .
L2A C13 C11 C14 .
L2A H13 C13 . .
L2A H13A C13 . .
L2A C14 C13 C15 .
L2A H14 C14 . .
L2A C16 C14 H16 .
L2A H16B C16 . .
L2A H16A C16 . .
L2A H16 C16 . .
L2A C15 C14 H15 .
L2A H15B C15 . .
L2A H15A C15 . .
L2A H15 C15 . .
L2A N3 C11 C6 .
L2A HN3 N3 . .
L2A C6 N3 C5 .
L2A O4 C6 . .
L2A C5 C6 N2 .
L2A H5 C5 . .
L2A C7 C5 C8 .
L2A H7 C7 . .
L2A H7A C7 . .
L2A C8 C7 C9 .
L2A H8 C8 . .
L2A C10 C8 H10 .
L2A H10B C10 . .
L2A H10A C10 . .
L2A H10 C10 . .
L2A C9 C8 H9 .
L2A H9B C9 . .
L2A H9A C9 . .
L2A H9 C9 . .
L2A N2 C5 C2 .
L2A HN2 N2 . .
L2A C2 N2 C1 .
L2A O1 C2 . .
L2A C1 C2 C3 .
L2A H1 C1 . .
L2A C3 C1 C4 .
L2A H3 C3 . .
L2A H3A C3 . .
L2A C4 C3 O3 .
L2A O2 C4 . .
L2A O3 C4 . END
L2A N1 C1 . 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
L2A HN1 N1 single 1.010 0.020
L2A N1 C single 1.330 0.020
L2A N1 C1 single 1.450 0.020
L2A C3 C1 single 1.524 0.020
L2A H1 C1 single 1.099 0.020
L2A C1 C2 single 1.500 0.020
L2A C2 N2 single 1.330 0.020
L2A O1 C2 double 1.220 0.020
L2A C4 C3 single 1.510 0.020
L2A H3 C3 single 1.092 0.020
L2A H3A C3 single 1.092 0.020
L2A O2 C4 deloc 1.250 0.020
L2A O3 C4 deloc 1.250 0.020
L2A HN2 N2 single 1.010 0.020
L2A N2 C5 single 1.450 0.020
L2A C7 C5 single 1.524 0.020
L2A H5 C5 single 1.099 0.020
L2A C5 C6 single 1.500 0.020
L2A C6 N3 single 1.330 0.020
L2A O4 C6 double 1.220 0.020
L2A H7 C7 single 1.092 0.020
L2A C8 C7 single 1.524 0.020
L2A H7A C7 single 1.092 0.020
L2A C10 C8 single 1.524 0.020
L2A H8 C8 single 1.099 0.020
L2A C9 C8 single 1.524 0.020
L2A H9 C9 single 1.059 0.020
L2A H9A C9 single 1.059 0.020
L2A H9B C9 single 1.059 0.020
L2A H10 C10 single 1.059 0.020
L2A H10B C10 single 1.059 0.020
L2A H10A C10 single 1.059 0.020
L2A HN3 N3 single 1.010 0.020
L2A N3 C11 single 1.450 0.020
L2A C13 C11 single 1.524 0.020
L2A C11 C12 single 1.500 0.020
L2A H11 C11 single 1.099 0.020
L2A C12 N4 single 1.330 0.020
L2A O5 C12 double 1.220 0.020
L2A H13 C13 single 1.092 0.020
L2A C14 C13 single 1.524 0.020
L2A H13A C13 single 1.092 0.020
L2A C15 C14 single 1.524 0.020
L2A C16 C14 single 1.524 0.020
L2A H14 C14 single 1.099 0.020
L2A H15B C15 single 1.059 0.020
L2A H15A C15 single 1.059 0.020
L2A H15 C15 single 1.059 0.020
L2A H16A C16 single 1.059 0.020
L2A H16B C16 single 1.059 0.020
L2A H16 C16 single 1.059 0.020
L2A HN N single 1.010 0.020
L2A N CA single 1.462 0.020
L2A HNA N single 1.010 0.020
L2A CA CB1 single 1.524 0.020
L2A CB2 CA single 1.524 0.020
L2A C CA single 1.507 0.020
L2A HB2B CB2 single 1.059 0.020
L2A HB2 CB2 single 1.059 0.020
L2A HB2A CB2 single 1.059 0.020
L2A HB1A CB1 single 1.092 0.020
L2A HB1 CB1 single 1.092 0.020
L2A CB1 CG single 1.524 0.020
L2A HGA CG single 1.092 0.020
L2A CG CD single 1.524 0.020
L2A HG CG single 1.092 0.020
L2A HD CD single 1.092 0.020
L2A HDA CD single 1.092 0.020
L2A CD CE single 1.510 0.020
L2A O C double 1.220 0.020
L2A CE C23 double 1.330 0.020
L2A HE CE single 1.077 0.020
L2A HN4 N4 single 1.010 0.020
L2A N4 C17 single 1.450 0.020
L2A C19 C17 single 1.524 0.020
L2A C18 C17 single 1.524 0.020
L2A C17 C22 single 1.507 0.020
L2A H18A C18 single 1.059 0.020
L2A H18B C18 single 1.059 0.020
L2A H18 C18 single 1.059 0.020
L2A C20 C19 single 1.524 0.020
L2A H19A C19 single 1.092 0.020
L2A H19 C19 single 1.092 0.020
L2A C21 C20 single 1.524 0.020
L2A H20A C20 single 1.092 0.020
L2A H20 C20 single 1.092 0.020
L2A C23 C21 single 1.510 0.020
L2A H21A C21 single 1.092 0.020
L2A H21 C21 single 1.092 0.020
L2A O6 C22 deloc 1.250 0.020
L2A H23 C23 single 1.077 0.020
L2A C22 OXT deloc 1.250 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
L2A OXT C22 O6 123.000 3.000
L2A OXT C22 C17 118.500 3.000
L2A O6 C22 C17 118.500 3.000
L2A C22 C17 C18 109.470 3.000
L2A C22 C17 C19 109.470 3.000
L2A C22 C17 N4 111.600 3.000
L2A C18 C17 C19 111.000 3.000
L2A C18 C17 N4 110.000 3.000
L2A C19 C17 N4 110.000 3.000
L2A C17 C18 H18B 109.470 3.000
L2A C17 C18 H18A 109.470 3.000
L2A C17 C18 H18 109.470 3.000
L2A H18B C18 H18A 109.470 3.000
L2A H18B C18 H18 109.470 3.000
L2A H18A C18 H18 109.470 3.000
L2A C17 C19 H19 109.470 3.000
L2A C17 C19 H19A 109.470 3.000
L2A C17 C19 C20 111.000 3.000
L2A H19 C19 H19A 107.900 3.000
L2A H19 C19 C20 109.470 3.000
L2A H19A C19 C20 109.470 3.000
L2A C19 C20 H20 109.470 3.000
L2A C19 C20 H20A 109.470 3.000
L2A C19 C20 C21 111.000 3.000
L2A H20 C20 H20A 107.900 3.000
L2A H20 C20 C21 109.470 3.000
L2A H20A C20 C21 109.470 3.000
L2A C20 C21 H21 109.470 3.000
L2A C20 C21 H21A 109.470 3.000
L2A C20 C21 C23 109.470 3.000
L2A H21 C21 H21A 107.900 3.000
L2A H21 C21 C23 109.470 3.000
L2A H21A C21 C23 109.470 3.000
L2A C21 C23 H23 120.000 3.000
L2A C21 C23 CE 120.000 3.000
L2A H23 C23 CE 120.000 3.000
L2A C23 CE HE 120.000 3.000
L2A C23 CE CD 120.000 3.000
L2A HE CE CD 120.000 3.000
L2A CE CD HD 109.470 3.000
L2A CE CD HDA 109.470 3.000
L2A CE CD CG 109.470 3.000
L2A HD CD HDA 107.900 3.000
L2A HD CD CG 109.470 3.000
L2A HDA CD CG 109.470 3.000
L2A CD CG HG 109.470 3.000
L2A CD CG HGA 109.470 3.000
L2A CD CG CB1 111.000 3.000
L2A HG CG HGA 107.900 3.000
L2A HG CG CB1 109.470 3.000
L2A HGA CG CB1 109.470 3.000
L2A CG CB1 HB1 109.470 3.000
L2A CG CB1 HB1A 109.470 3.000
L2A CG CB1 CA 111.000 3.000
L2A HB1 CB1 HB1A 107.900 3.000
L2A HB1 CB1 CA 109.470 3.000
L2A HB1A CB1 CA 109.470 3.000
L2A CB1 CA N 109.500 3.000
L2A CB1 CA CB2 111.000 3.000
L2A CB1 CA C 109.470 3.000
L2A N CA CB2 109.500 3.000
L2A N CA C 109.500 3.000
L2A CB2 CA C 109.470 3.000
L2A CA N HNA 120.000 3.000
L2A CA N HN 120.000 3.000
L2A HNA N HN 120.000 3.000
L2A CA CB2 HB2B 109.470 3.000
L2A CA CB2 HB2A 109.470 3.000
L2A CA CB2 HB2 109.470 3.000
L2A HB2B CB2 HB2A 109.470 3.000
L2A HB2B CB2 HB2 109.470 3.000
L2A HB2A CB2 HB2 109.470 3.000
L2A CA C O 120.500 3.000
L2A CA C N1 116.500 3.000
L2A O C N1 123.000 3.000
L2A C N1 HN1 120.000 3.000
L2A C N1 C1 121.500 3.000
L2A HN1 N1 C1 118.500 3.000
L2A C17 N4 HN4 118.500 3.000
L2A C17 N4 C12 121.500 3.000
L2A HN4 N4 C12 120.000 3.000
L2A N4 C12 O5 123.000 3.000
L2A N4 C12 C11 116.500 3.000
L2A O5 C12 C11 120.500 3.000
L2A C12 C11 H11 108.810 3.000
L2A C12 C11 C13 109.470 3.000
L2A C12 C11 N3 111.600 3.000
L2A H11 C11 C13 108.340 3.000
L2A H11 C11 N3 108.550 3.000
L2A C13 C11 N3 110.000 3.000
L2A C11 C13 H13 109.470 3.000
L2A C11 C13 H13A 109.470 3.000
L2A C11 C13 C14 111.000 3.000
L2A H13 C13 H13A 107.900 3.000
L2A H13 C13 C14 109.470 3.000
L2A H13A C13 C14 109.470 3.000
L2A C13 C14 H14 108.340 3.000
L2A C13 C14 C16 111.000 3.000
L2A C13 C14 C15 111.000 3.000
L2A H14 C14 C16 108.340 3.000
L2A H14 C14 C15 108.340 3.000
L2A C16 C14 C15 111.000 3.000
L2A C14 C16 H16B 109.470 3.000
L2A C14 C16 H16A 109.470 3.000
L2A C14 C16 H16 109.470 3.000
L2A H16B C16 H16A 109.470 3.000
L2A H16B C16 H16 109.470 3.000
L2A H16A C16 H16 109.470 3.000
L2A C14 C15 H15B 109.470 3.000
L2A C14 C15 H15A 109.470 3.000
L2A C14 C15 H15 109.470 3.000
L2A H15B C15 H15A 109.470 3.000
L2A H15B C15 H15 109.470 3.000
L2A H15A C15 H15 109.470 3.000
L2A C11 N3 HN3 118.500 3.000
L2A C11 N3 C6 121.500 3.000
L2A HN3 N3 C6 120.000 3.000
L2A N3 C6 O4 123.000 3.000
L2A N3 C6 C5 116.500 3.000
L2A O4 C6 C5 120.500 3.000
L2A C6 C5 H5 108.810 3.000
L2A C6 C5 C7 109.470 3.000
L2A C6 C5 N2 111.600 3.000
L2A H5 C5 C7 108.340 3.000
L2A H5 C5 N2 108.550 3.000
L2A C7 C5 N2 110.000 3.000
L2A C5 C7 H7 109.470 3.000
L2A C5 C7 H7A 109.470 3.000
L2A C5 C7 C8 111.000 3.000
L2A H7 C7 H7A 107.900 3.000
L2A H7 C7 C8 109.470 3.000
L2A H7A C7 C8 109.470 3.000
L2A C7 C8 H8 108.340 3.000
L2A C7 C8 C10 111.000 3.000
L2A C7 C8 C9 111.000 3.000
L2A H8 C8 C10 108.340 3.000
L2A H8 C8 C9 108.340 3.000
L2A C10 C8 C9 111.000 3.000
L2A C8 C10 H10B 109.470 3.000
L2A C8 C10 H10A 109.470 3.000
L2A C8 C10 H10 109.470 3.000
L2A H10B C10 H10A 109.470 3.000
L2A H10B C10 H10 109.470 3.000
L2A H10A C10 H10 109.470 3.000
L2A C8 C9 H9B 109.470 3.000
L2A C8 C9 H9A 109.470 3.000
L2A C8 C9 H9 109.470 3.000
L2A H9B C9 H9A 109.470 3.000
L2A H9B C9 H9 109.470 3.000
L2A H9A C9 H9 109.470 3.000
L2A C5 N2 HN2 118.500 3.000
L2A C5 N2 C2 121.500 3.000
L2A HN2 N2 C2 120.000 3.000
L2A N2 C2 O1 123.000 3.000
L2A N2 C2 C1 116.500 3.000
L2A O1 C2 C1 120.500 3.000
L2A C2 C1 H1 108.810 3.000
L2A C2 C1 C3 109.470 3.000
L2A C2 C1 N1 111.600 3.000
L2A H1 C1 C3 108.340 3.000
L2A H1 C1 N1 108.550 3.000
L2A C3 C1 N1 110.000 3.000
L2A C1 C3 H3 109.470 3.000
L2A C1 C3 H3A 109.470 3.000
L2A C1 C3 C4 109.470 3.000
L2A H3 C3 H3A 107.900 3.000
L2A H3 C3 C4 109.470 3.000
L2A H3A C3 C4 109.470 3.000
L2A C3 C4 O2 118.500 3.000
L2A C3 C4 O3 118.500 3.000
L2A O2 C4 O3 123.000 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
L2A var_1 OXT C22 C17 N4 92.889 20.000 1
L2A var_2 C22 C17 C18 H18 -59.675 20.000 1
L2A var_3 C22 C17 C19 C20 29.241 20.000 1
L2A var_4 C17 C19 C20 C21 -176.990 20.000 3
L2A var_5 C19 C20 C21 C23 126.708 20.000 3
L2A var_6 C20 C21 C23 CE -142.256 20.000 1
L2A CONST_1 C21 C23 CE CD 179.993 0.000 0
L2A var_7 C23 CE CD CG -97.689 20.000 1
L2A var_8 CE CD CG CB1 -137.955 20.000 3
L2A var_9 CD CG CB1 CA 176.925 20.000 3
L2A var_10 CG CB1 CA C -45.509 20.000 1
L2A var_11 CB1 CA N HN 56.087 20.000 1
L2A var_12 CB1 CA CB2 HB2 -59.975 20.000 1
L2A var_13 CB1 CA C N1 -177.491 20.000 1
L2A CONST_2 CA C N1 C1 180.000 0.000 0
L2A var_14 C N1 C1 C2 83.031 20.000 3
L2A var_15 C22 C17 N4 C12 15.110 20.000 1
L2A CONST_3 C17 N4 C12 C11 180.000 0.000 0
L2A var_16 N4 C12 C11 N3 -156.212 20.000 3
L2A var_17 C12 C11 C13 C14 172.544 20.000 3
L2A var_18 C11 C13 C14 C15 52.717 20.000 3
L2A var_19 C13 C14 C16 H16 60.028 20.000 3
L2A var_20 C13 C14 C15 H15 -170.181 20.000 3
L2A var_21 C12 C11 N3 C6 99.784 20.000 3
L2A CONST_4 C11 N3 C6 C5 180.000 0.000 0
L2A var_22 N3 C6 C5 N2 166.211 20.000 3
L2A var_23 C6 C5 C7 C8 175.917 20.000 3
L2A var_24 C5 C7 C8 C9 174.985 20.000 3
L2A var_25 C7 C8 C10 H10 -59.972 20.000 3
L2A var_26 C7 C8 C9 H9 179.995 20.000 3
L2A var_27 C6 C5 N2 C2 -93.042 20.000 3
L2A CONST_5 C5 N2 C2 C1 180.000 0.000 0
L2A var_28 N2 C2 C1 C3 -79.528 20.000 3
L2A var_29 C2 C1 C3 C4 -178.461 20.000 3
L2A var_30 C1 C3 C4 O3 -179.997 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
L2A chir_01 C1 N1 C2 C3 positiv
L2A chir_02 C5 N2 C6 C7 positiv
L2A chir_03 C8 C7 C9 C10 negativ
L2A chir_04 C11 N3 C12 C13 positiv
L2A chir_05 C14 C13 C15 C16 negativ
L2A chir_06 CA N CB2 CB1 negativ
L2A chir_07 C17 N4 C18 C19 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
L2A plan-1 N1 0.020
L2A plan-1 C1 0.020
L2A plan-1 C 0.020
L2A plan-1 HN1 0.020
L2A plan-2 C2 0.020
L2A plan-2 C1 0.020
L2A plan-2 O1 0.020
L2A plan-2 N2 0.020
L2A plan-2 HN2 0.020
L2A plan-3 C4 0.020
L2A plan-3 C3 0.020
L2A plan-3 O2 0.020
L2A plan-3 O3 0.020
L2A plan-4 N2 0.020
L2A plan-4 C2 0.020
L2A plan-4 C5 0.020
L2A plan-4 HN2 0.020
L2A plan-5 C6 0.020
L2A plan-5 C5 0.020
L2A plan-5 O4 0.020
L2A plan-5 N3 0.020
L2A plan-5 HN3 0.020
L2A plan-6 N3 0.020
L2A plan-6 C6 0.020
L2A plan-6 C11 0.020
L2A plan-6 HN3 0.020
L2A plan-7 C12 0.020
L2A plan-7 C11 0.020
L2A plan-7 O5 0.020
L2A plan-7 N4 0.020
L2A plan-7 HN4 0.020
L2A plan-8 N 0.020
L2A plan-8 CA 0.020
L2A plan-8 HN 0.020
L2A plan-8 HNA 0.020
L2A plan-9 C 0.020
L2A plan-9 N1 0.020
L2A plan-9 CA 0.020
L2A plan-9 O 0.020
L2A plan-9 HN1 0.020
L2A plan-10 CE 0.020
L2A plan-10 CD 0.020
L2A plan-10 C23 0.020
L2A plan-10 HE 0.020
L2A plan-10 C21 0.020
L2A plan-10 H23 0.020
L2A plan-11 N4 0.020
L2A plan-11 C12 0.020
L2A plan-11 C17 0.020
L2A plan-11 HN4 0.020
L2A plan-12 C22 0.020
L2A plan-12 C17 0.020
L2A plan-12 O6 0.020
L2A plan-12 OXT 0.020
# ------------------------------------------------------
|
