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
|
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
2LI 2LI 'N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylp' non-polymer 73 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2LI
#
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
2LI O25 O O 0.000 0.000 0.000 0.000
2LI C22 C C 0.000 -0.725 -0.904 0.359
2LI C23 C CH3 0.000 -0.277 -2.335 0.205
2LI H23B H H 0.000 -0.245 -2.801 1.156
2LI H23A H H 0.000 -0.957 -2.855 -0.419
2LI H23 H H 0.000 0.689 -2.359 -0.231
2LI N21 N NH1 0.000 -1.930 -0.629 0.894
2LI HN21 H H 0.000 -2.534 -1.381 1.193
2LI C20 C CH1 0.000 -2.366 0.762 1.043
2LI H20 H H 0.000 -3.367 0.786 1.495
2LI C26 C CH2 0.000 -1.381 1.510 1.945
2LI H26 H H 0.000 -1.655 2.567 1.984
2LI H26A H H 0.000 -0.371 1.412 1.541
2LI C27 C CR6 0.000 -1.428 0.927 3.333
2LI C32 C CR16 0.000 -2.308 1.439 4.268
2LI H32 H H 0.000 -2.966 2.256 4.002
2LI C31 C CR6 0.000 -2.347 0.908 5.545
2LI F33 F F 0.000 -3.207 1.409 6.460
2LI C30 C CR16 0.000 -1.506 -0.137 5.886
2LI H30 H H 0.000 -1.537 -0.554 6.886
2LI C29 C CR6 0.000 -0.626 -0.650 4.949
2LI F34 F F 0.000 0.196 -1.669 5.281
2LI C28 C CR16 0.000 -0.587 -0.117 3.672
2LI H28 H H 0.000 0.102 -0.517 2.939
2LI C19 C CH1 0.000 -2.410 1.433 -0.331
2LI H19 H H 0.000 -1.409 1.410 -0.783
2LI O24 O OH1 0.000 -2.835 2.790 -0.186
2LI HO24 H H 0.000 -3.716 2.810 0.212
2LI C18 C CH2 0.000 -3.394 0.684 -1.232
2LI H18 H H 0.000 -4.404 0.782 -0.828
2LI H18A H H 0.000 -3.120 -0.372 -1.270
2LI N17 N NH1 0.000 -3.349 1.254 -2.586
2LI HN17 H H 0.000 -2.779 2.042 -2.857
2LI C6 C CT 0.000 -4.244 0.524 -3.494
2LI C5 C CH2 0.000 -4.249 1.210 -4.866
2LI H5A H H 0.000 -4.769 0.584 -5.594
2LI H5 H H 0.000 -3.224 1.382 -5.201
2LI C1 C CH2 0.000 -5.663 0.521 -2.918
2LI H1 H H 0.000 -5.694 -0.121 -2.035
2LI H1A H H 0.000 -6.358 0.140 -3.669
2LI C2 C CH2 0.000 -6.062 1.948 -2.528
2LI H2 H H 0.000 -5.487 2.270 -1.657
2LI H2A H H 0.000 -7.128 1.986 -2.294
2LI C3 C CR5 0.000 -5.768 2.861 -3.691
2LI N37 N NR15 0.000 -6.226 4.107 -3.903
2LI HN37 H H 0.000 -6.864 4.639 -3.277
2LI N36 N NRD5 0.000 -5.690 4.561 -5.117
2LI C35 C CR15 0.000 -4.934 3.612 -5.612
2LI H35 H H 0.000 -4.381 3.660 -6.542
2LI C4 C CR5 0.000 -4.965 2.531 -4.735
2LI C7 C CR6 0.000 -3.759 -0.895 -3.644
2LI C12 C CR16 0.000 -4.654 -1.901 -3.960
2LI H12 H H 0.000 -5.702 -1.669 -4.100
2LI C11 C CR6 0.000 -4.209 -3.202 -4.098
2LI C13 C CT 0.000 -5.182 -4.298 -4.448
2LI C14 C CH3 0.000 -6.258 -4.392 -3.364
2LI H14B H H 0.000 -6.943 -5.161 -3.610
2LI H14A H H 0.000 -5.804 -4.610 -2.432
2LI H14 H H 0.000 -6.774 -3.469 -3.296
2LI C16 C CH3 0.000 -5.841 -3.984 -5.793
2LI H16B H H 0.000 -6.525 -4.753 -6.041
2LI H16A H H 0.000 -6.357 -3.061 -5.728
2LI H16 H H 0.000 -5.097 -3.919 -6.545
2LI C15 C CH3 0.000 -4.438 -5.631 -4.545
2LI H15B H H 0.000 -5.122 -6.402 -4.791
2LI H15A H H 0.000 -3.694 -5.567 -5.296
2LI H15 H H 0.000 -3.981 -5.850 -3.614
2LI C10 C CR16 0.000 -2.871 -3.498 -3.917
2LI H10 H H 0.000 -2.523 -4.518 -4.028
2LI C9 C CR16 0.000 -1.978 -2.494 -3.596
2LI H9 H H 0.000 -0.930 -2.727 -3.453
2LI C8 C CR16 0.000 -2.422 -1.192 -3.458
2LI H8 H H 0.000 -1.722 -0.405 -3.205
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
2LI O25 n/a C22 START
2LI C22 O25 N21 .
2LI C23 C22 H23 .
2LI H23B C23 . .
2LI H23A C23 . .
2LI H23 C23 . .
2LI N21 C22 C20 .
2LI HN21 N21 . .
2LI C20 N21 C19 .
2LI H20 C20 . .
2LI C26 C20 C27 .
2LI H26 C26 . .
2LI H26A C26 . .
2LI C27 C26 C28 .
2LI C32 C27 C31 .
2LI H32 C32 . .
2LI C31 C32 C30 .
2LI F33 C31 . .
2LI C30 C31 C29 .
2LI H30 C30 . .
2LI C29 C30 F34 .
2LI F34 C29 . .
2LI C28 C27 H28 .
2LI H28 C28 . .
2LI C19 C20 C18 .
2LI H19 C19 . .
2LI O24 C19 HO24 .
2LI HO24 O24 . .
2LI C18 C19 N17 .
2LI H18 C18 . .
2LI H18A C18 . .
2LI N17 C18 C6 .
2LI HN17 N17 . .
2LI C6 N17 C7 .
2LI C5 C6 H5 .
2LI H5A C5 . .
2LI H5 C5 . .
2LI C1 C6 C2 .
2LI H1 C1 . .
2LI H1A C1 . .
2LI C2 C1 C3 .
2LI H2 C2 . .
2LI H2A C2 . .
2LI C3 C2 C4 .
2LI N37 C3 N36 .
2LI HN37 N37 . .
2LI N36 N37 C35 .
2LI C35 N36 H35 .
2LI H35 C35 . .
2LI C4 C3 . .
2LI C7 C6 C12 .
2LI C12 C7 C11 .
2LI H12 C12 . .
2LI C11 C12 C10 .
2LI C13 C11 C15 .
2LI C14 C13 H14 .
2LI H14B C14 . .
2LI H14A C14 . .
2LI H14 C14 . .
2LI C16 C13 H16 .
2LI H16B C16 . .
2LI H16A C16 . .
2LI H16 C16 . .
2LI C15 C13 H15 .
2LI H15B C15 . .
2LI H15A C15 . .
2LI H15 C15 . .
2LI C10 C11 C9 .
2LI H10 C10 . .
2LI C9 C10 C8 .
2LI H9 C9 . .
2LI C8 C9 H8 .
2LI H8 C8 . END
2LI C4 C5 . ADD
2LI C4 C35 . ADD
2LI C7 C8 . ADD
2LI C28 C29 . 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
2LI C4 C5 single 1.510 0.020
2LI C4 C3 double 1.490 0.020
2LI C4 C35 single 1.387 0.020
2LI C5 C6 single 1.524 0.020
2LI H5 C5 single 1.092 0.020
2LI H5A C5 single 1.092 0.020
2LI C6 N17 single 1.450 0.020
2LI C1 C6 single 1.524 0.020
2LI C7 C6 single 1.500 0.020
2LI C12 C7 double 1.390 0.020
2LI C7 C8 single 1.390 0.020
2LI C8 C9 double 1.390 0.020
2LI H8 C8 single 1.083 0.020
2LI C10 C11 double 1.390 0.020
2LI C9 C10 single 1.390 0.020
2LI H10 C10 single 1.083 0.020
2LI C14 C13 single 1.524 0.020
2LI C16 C13 single 1.524 0.020
2LI C13 C11 single 1.500 0.020
2LI C15 C13 single 1.524 0.020
2LI H15 C15 single 1.059 0.020
2LI H15A C15 single 1.059 0.020
2LI H15B C15 single 1.059 0.020
2LI C26 C20 single 1.524 0.020
2LI C20 N21 single 1.450 0.020
2LI C19 C20 single 1.524 0.020
2LI H20 C20 single 1.099 0.020
2LI N21 C22 single 1.330 0.020
2LI C23 C22 single 1.500 0.020
2LI C22 O25 double 1.220 0.020
2LI C27 C26 single 1.511 0.020
2LI H26 C26 single 1.092 0.020
2LI H26A C26 single 1.092 0.020
2LI C28 C29 double 1.390 0.020
2LI C28 C27 single 1.390 0.020
2LI H28 C28 single 1.083 0.020
2LI F34 C29 single 1.345 0.020
2LI C29 C30 single 1.390 0.020
2LI C30 C31 double 1.390 0.020
2LI H30 C30 single 1.083 0.020
2LI C31 C32 single 1.390 0.020
2LI F33 C31 single 1.345 0.020
2LI C32 C27 double 1.390 0.020
2LI H32 C32 single 1.083 0.020
2LI HN21 N21 single 1.010 0.020
2LI H23 C23 single 1.059 0.020
2LI H23A C23 single 1.059 0.020
2LI H23B C23 single 1.059 0.020
2LI O24 C19 single 1.432 0.020
2LI C18 C19 single 1.524 0.020
2LI H19 C19 single 1.099 0.020
2LI HO24 O24 single 0.967 0.020
2LI N17 C18 single 1.450 0.020
2LI H18 C18 single 1.092 0.020
2LI H18A C18 single 1.092 0.020
2LI HN17 N17 single 1.010 0.020
2LI C35 N36 double 1.350 0.020
2LI H35 C35 single 1.083 0.020
2LI C3 C2 single 1.510 0.020
2LI N37 C3 single 1.340 0.020
2LI N36 N37 single 1.402 0.020
2LI C2 C1 single 1.524 0.020
2LI H2 C2 single 1.092 0.020
2LI H2A C2 single 1.092 0.020
2LI H1 C1 single 1.092 0.020
2LI H1A C1 single 1.092 0.020
2LI H9 C9 single 1.083 0.020
2LI C11 C12 single 1.390 0.020
2LI H12 C12 single 1.083 0.020
2LI H16 C16 single 1.059 0.020
2LI H16A C16 single 1.059 0.020
2LI H16B C16 single 1.059 0.020
2LI H14 C14 single 1.059 0.020
2LI H14A C14 single 1.059 0.020
2LI H14B C14 single 1.059 0.020
2LI HN37 N37 single 1.040 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
2LI O25 C22 C23 123.000 3.000
2LI O25 C22 N21 123.000 3.000
2LI C23 C22 N21 116.500 3.000
2LI C22 C23 H23B 109.470 3.000
2LI C22 C23 H23A 109.470 3.000
2LI C22 C23 H23 109.470 3.000
2LI H23B C23 H23A 109.470 3.000
2LI H23B C23 H23 109.470 3.000
2LI H23A C23 H23 109.470 3.000
2LI C22 N21 HN21 120.000 3.000
2LI C22 N21 C20 121.500 3.000
2LI HN21 N21 C20 118.500 3.000
2LI N21 C20 H20 108.550 3.000
2LI N21 C20 C26 110.000 3.000
2LI N21 C20 C19 110.000 3.000
2LI H20 C20 C26 108.340 3.000
2LI H20 C20 C19 108.340 3.000
2LI C26 C20 C19 111.000 3.000
2LI C20 C26 H26 109.470 3.000
2LI C20 C26 H26A 109.470 3.000
2LI C20 C26 C27 109.470 3.000
2LI H26 C26 H26A 107.900 3.000
2LI H26 C26 C27 109.470 3.000
2LI H26A C26 C27 109.470 3.000
2LI C26 C27 C32 120.000 3.000
2LI C26 C27 C28 120.000 3.000
2LI C32 C27 C28 120.000 3.000
2LI C27 C32 H32 120.000 3.000
2LI C27 C32 C31 120.000 3.000
2LI H32 C32 C31 120.000 3.000
2LI C32 C31 F33 120.000 3.000
2LI C32 C31 C30 120.000 3.000
2LI F33 C31 C30 120.000 3.000
2LI C31 C30 H30 120.000 3.000
2LI C31 C30 C29 120.000 3.000
2LI H30 C30 C29 120.000 3.000
2LI C30 C29 F34 120.000 3.000
2LI C30 C29 C28 120.000 3.000
2LI F34 C29 C28 120.000 3.000
2LI C27 C28 H28 120.000 3.000
2LI C27 C28 C29 120.000 3.000
2LI H28 C28 C29 120.000 3.000
2LI C20 C19 H19 108.340 3.000
2LI C20 C19 O24 109.470 3.000
2LI C20 C19 C18 111.000 3.000
2LI H19 C19 O24 109.470 3.000
2LI H19 C19 C18 108.340 3.000
2LI O24 C19 C18 109.470 3.000
2LI C19 O24 HO24 109.470 3.000
2LI C19 C18 H18 109.470 3.000
2LI C19 C18 H18A 109.470 3.000
2LI C19 C18 N17 110.000 3.000
2LI H18 C18 H18A 107.900 3.000
2LI H18 C18 N17 109.470 3.000
2LI H18A C18 N17 109.470 3.000
2LI C18 N17 HN17 118.500 3.000
2LI C18 N17 C6 120.000 3.000
2LI HN17 N17 C6 118.500 3.000
2LI N17 C6 C5 110.000 3.000
2LI N17 C6 C1 110.000 3.000
2LI N17 C6 C7 109.500 3.000
2LI C5 C6 C1 111.000 3.000
2LI C5 C6 C7 109.500 3.000
2LI C1 C6 C7 109.500 3.000
2LI C6 C5 H5A 109.470 3.000
2LI C6 C5 H5 109.470 3.000
2LI C6 C5 C4 109.470 3.000
2LI H5A C5 H5 107.900 3.000
2LI H5A C5 C4 109.470 3.000
2LI H5 C5 C4 109.470 3.000
2LI C6 C1 H1 109.470 3.000
2LI C6 C1 H1A 109.470 3.000
2LI C6 C1 C2 111.000 3.000
2LI H1 C1 H1A 107.900 3.000
2LI H1 C1 C2 109.470 3.000
2LI H1A C1 C2 109.470 3.000
2LI C1 C2 H2 109.470 3.000
2LI C1 C2 H2A 109.470 3.000
2LI C1 C2 C3 109.470 3.000
2LI H2 C2 H2A 107.900 3.000
2LI H2 C2 C3 109.470 3.000
2LI H2A C2 C3 109.470 3.000
2LI C2 C3 N37 126.000 3.000
2LI C2 C3 C4 126.000 3.000
2LI N37 C3 C4 108.000 3.000
2LI C3 N37 HN37 126.000 3.000
2LI C3 N37 N36 108.000 3.000
2LI HN37 N37 N36 108.000 3.000
2LI N37 N36 C35 108.000 3.000
2LI N36 C35 H35 126.000 3.000
2LI N36 C35 C4 108.000 3.000
2LI H35 C35 C4 126.000 3.000
2LI C3 C4 C5 126.000 3.000
2LI C3 C4 C35 108.000 3.000
2LI C5 C4 C35 126.000 3.000
2LI C6 C7 C12 120.000 3.000
2LI C6 C7 C8 120.000 3.000
2LI C12 C7 C8 120.000 3.000
2LI C7 C12 H12 120.000 3.000
2LI C7 C12 C11 120.000 3.000
2LI H12 C12 C11 120.000 3.000
2LI C12 C11 C13 120.000 3.000
2LI C12 C11 C10 120.000 3.000
2LI C13 C11 C10 120.000 3.000
2LI C11 C13 C14 109.500 3.000
2LI C11 C13 C16 109.500 3.000
2LI C11 C13 C15 109.500 3.000
2LI C14 C13 C16 111.000 3.000
2LI C14 C13 C15 111.000 3.000
2LI C16 C13 C15 111.000 3.000
2LI C13 C14 H14B 109.470 3.000
2LI C13 C14 H14A 109.470 3.000
2LI C13 C14 H14 109.470 3.000
2LI H14B C14 H14A 109.470 3.000
2LI H14B C14 H14 109.470 3.000
2LI H14A C14 H14 109.470 3.000
2LI C13 C16 H16B 109.470 3.000
2LI C13 C16 H16A 109.470 3.000
2LI C13 C16 H16 109.470 3.000
2LI H16B C16 H16A 109.470 3.000
2LI H16B C16 H16 109.470 3.000
2LI H16A C16 H16 109.470 3.000
2LI C13 C15 H15B 109.470 3.000
2LI C13 C15 H15A 109.470 3.000
2LI C13 C15 H15 109.470 3.000
2LI H15B C15 H15A 109.470 3.000
2LI H15B C15 H15 109.470 3.000
2LI H15A C15 H15 109.470 3.000
2LI C11 C10 H10 120.000 3.000
2LI C11 C10 C9 120.000 3.000
2LI H10 C10 C9 120.000 3.000
2LI C10 C9 H9 120.000 3.000
2LI C10 C9 C8 120.000 3.000
2LI H9 C9 C8 120.000 3.000
2LI C9 C8 H8 120.000 3.000
2LI C9 C8 C7 120.000 3.000
2LI H8 C8 C7 120.000 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
2LI var_1 O25 C22 C23 H23 -0.014 20.000 1
2LI CONST_1 O25 C22 N21 C20 0.000 0.000 0
2LI var_2 C22 N21 C20 C19 59.976 20.000 3
2LI var_3 N21 C20 C26 C27 -64.992 20.000 3
2LI var_4 C20 C26 C27 C28 90.050 20.000 2
2LI CONST_2 C26 C27 C32 C31 180.000 0.000 0
2LI CONST_3 C27 C32 C31 C30 0.000 0.000 0
2LI CONST_4 C32 C31 C30 C29 0.000 0.000 0
2LI CONST_5 C31 C30 C29 F34 180.000 0.000 0
2LI CONST_6 C26 C27 C28 C29 180.000 0.000 0
2LI CONST_7 C27 C28 C29 C30 0.000 0.000 0
2LI var_5 N21 C20 C19 C18 59.998 20.000 3
2LI var_6 C20 C19 O24 HO24 -59.983 20.000 1
2LI var_7 C20 C19 C18 N17 -175.019 20.000 3
2LI var_8 C19 C18 N17 C6 177.773 20.000 3
2LI var_9 C18 N17 C6 C7 -64.236 20.000 1
2LI var_10 N17 C6 C5 C4 -60.000 20.000 1
2LI var_11 N17 C6 C1 C2 60.000 20.000 1
2LI var_12 C6 C1 C2 C3 60.000 20.000 3
2LI var_13 C1 C2 C3 C4 -30.000 20.000 2
2LI CONST_8 C2 C3 N37 N36 180.000 0.000 0
2LI CONST_9 C3 N37 N36 C35 0.000 0.000 0
2LI CONST_10 N37 N36 C35 C4 0.000 0.000 0
2LI CONST_11 C2 C3 C4 C5 0.000 0.000 0
2LI var_14 C3 C4 C5 C6 -30.000 20.000 2
2LI CONST_12 C3 C4 C35 N36 0.000 0.000 0
2LI var_15 N17 C6 C7 C12 153.411 20.000 1
2LI CONST_13 C6 C7 C8 C9 180.000 0.000 0
2LI CONST_14 C6 C7 C12 C11 180.000 0.000 0
2LI CONST_15 C7 C12 C11 C10 0.000 0.000 0
2LI var_16 C12 C11 C13 C15 179.765 20.000 1
2LI var_17 C11 C13 C14 H14 59.941 20.000 1
2LI var_18 C11 C13 C16 H16 59.990 20.000 1
2LI var_19 C11 C13 C15 H15 60.000 20.000 1
2LI CONST_16 C12 C11 C10 C9 0.000 0.000 0
2LI CONST_17 C11 C10 C9 C8 0.000 0.000 0
2LI CONST_18 C10 C9 C8 C7 0.000 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
2LI chir_01 C6 C5 C7 N17 negativ
2LI chir_02 C13 C15 C11 C16 negativ
2LI chir_03 C20 C26 N21 C19 positiv
2LI chir_04 C19 C20 O24 C18 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
2LI plan-1 C4 0.020
2LI plan-1 C5 0.020
2LI plan-1 C35 0.020
2LI plan-1 C3 0.020
2LI plan-1 N37 0.020
2LI plan-1 N36 0.020
2LI plan-1 H35 0.020
2LI plan-1 C2 0.020
2LI plan-1 HN37 0.020
2LI plan-2 C7 0.020
2LI plan-2 C6 0.020
2LI plan-2 C8 0.020
2LI plan-2 C12 0.020
2LI plan-2 C10 0.020
2LI plan-2 C9 0.020
2LI plan-2 C11 0.020
2LI plan-2 H8 0.020
2LI plan-2 H10 0.020
2LI plan-2 H9 0.020
2LI plan-2 C13 0.020
2LI plan-2 H12 0.020
2LI plan-3 C22 0.020
2LI plan-3 N21 0.020
2LI plan-3 C23 0.020
2LI plan-3 O25 0.020
2LI plan-3 HN21 0.020
2LI plan-4 C28 0.020
2LI plan-4 C29 0.020
2LI plan-4 C27 0.020
2LI plan-4 H28 0.020
2LI plan-4 C30 0.020
2LI plan-4 C31 0.020
2LI plan-4 C32 0.020
2LI plan-4 F34 0.020
2LI plan-4 H30 0.020
2LI plan-4 F33 0.020
2LI plan-4 H32 0.020
2LI plan-4 C26 0.020
2LI plan-5 N21 0.020
2LI plan-5 C20 0.020
2LI plan-5 C22 0.020
2LI plan-5 HN21 0.020
2LI plan-6 N17 0.020
2LI plan-6 C6 0.020
2LI plan-6 C18 0.020
2LI plan-6 HN17 0.020
# ------------------------------------------------------
|
