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
|
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
989 989 '"2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAM' non-polymer 68 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_989
#
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
989 O43 O O 0.000 0.000 0.000 0.000
989 C40 C C 0.000 -0.667 -0.449 -0.908
989 N44 N NH1 0.000 -0.068 -0.873 -2.038
989 H44 H H 0.000 -0.623 -1.246 -2.795
989 C45 C CH2 0.000 1.389 -0.793 -2.169
989 H451 H H 0.000 1.858 -1.386 -1.381
989 H452 H H 0.000 1.706 0.248 -2.077
989 C46 C CH2 0.000 1.808 -1.337 -3.537
989 H461 H H 0.000 1.337 -0.744 -4.323
989 H462 H H 0.000 1.490 -2.378 -3.627
989 C49 C CH2 0.000 3.329 -1.254 -3.674
989 H491 H H 0.000 3.798 -1.847 -2.886
989 H492 H H 0.000 3.646 -0.213 -3.582
989 C52 C CH2 0.000 3.748 -1.798 -5.041
989 H521 H H 0.000 3.278 -1.205 -5.828
989 H522 H H 0.000 3.430 -2.838 -5.132
989 C55 C CH3 0.000 5.270 -1.715 -5.178
989 H553 H H 0.000 5.581 -0.705 -5.090
989 H552 H H 0.000 5.729 -2.291 -4.416
989 H551 H H 0.000 5.564 -2.090 -6.125
989 C37 C CH1 0.000 -2.166 -0.530 -0.772
989 H37 H H 0.000 -2.541 -1.380 -1.359
989 N41 N NH1 0.000 -2.520 -0.716 0.637
989 H41 H H 0.000 -3.034 -1.536 0.924
989 C61 C C 0.000 -2.160 0.208 1.550
989 C62 C CH3 0.000 -2.523 0.017 3.000
989 H623 H H 0.000 -3.577 -0.040 3.096
989 H622 H H 0.000 -2.088 -0.879 3.359
989 H621 H H 0.000 -2.162 0.836 3.567
989 O66 O O 0.000 -1.544 1.194 1.204
989 C36 C CH2 0.000 -2.796 0.764 -1.290
989 H361 H H 0.000 -2.532 0.902 -2.341
989 H362 H H 0.000 -2.422 1.609 -0.708
989 C7 C CR6 0.000 -4.295 0.682 -1.154
989 C8 C CR16 0.000 -4.899 1.112 -0.013
989 H8 H H 0.000 -4.295 1.512 0.792
989 C9 C CR16 0.000 -6.281 1.046 0.136
989 H9 H H 0.000 -6.737 1.394 1.054
989 C3 C CR66 0.000 -5.069 0.168 -2.207
989 C2 C CR16 0.000 -4.470 -0.287 -3.395
989 H2 H H 0.000 -3.394 -0.242 -3.515
989 C1 C CR16 0.000 -5.249 -0.785 -4.395
989 H1 H H 0.000 -4.786 -1.132 -5.310
989 C6 C CR16 0.000 -6.633 -0.854 -4.257
989 H6 H H 0.000 -7.231 -1.254 -5.067
989 C5 C CR16 0.000 -7.246 -0.427 -3.118
989 H5 H H 0.000 -8.323 -0.487 -3.025
989 C4 C CR66 0.000 -6.475 0.092 -2.067
989 C10 C CR6 0.000 -7.076 0.543 -0.872
989 N17 N N 0.000 -8.460 0.483 -0.713
989 C18 C C 0.000 -9.238 1.471 -1.199
989 O20 O O 0.000 -10.443 1.418 -1.060
989 C21 C C 0.000 -8.619 2.629 -1.906
989 O23 O OC -0.500 -7.377 2.684 -2.048
989 O22 O OC -0.500 -9.341 3.546 -2.357
989 C19 C CR6 0.000 -9.038 -0.597 -0.053
989 C24 C CR6 0.000 -9.384 -0.493 1.302
989 C33 C C 0.000 -9.143 0.764 2.034
989 O35 O OC -0.500 -9.356 0.821 3.266
989 O34 O OC -0.500 -8.726 1.772 1.424
989 C25 C CR16 0.000 -9.969 -1.583 1.951
989 H25 H H 0.000 -10.247 -1.507 2.995
989 C26 C CR16 0.000 -10.191 -2.755 1.261
989 H26 H H 0.000 -10.641 -3.600 1.767
989 C27 C CR16 0.000 -9.843 -2.857 -0.075
989 H27 H H 0.000 -10.021 -3.783 -0.608
989 C28 C CR16 0.000 -9.271 -1.786 -0.732
989 H28 H H 0.000 -9.003 -1.874 -1.777
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
989 O43 n/a C40 START
989 C40 O43 C37 .
989 N44 C40 C45 .
989 H44 N44 . .
989 C45 N44 C46 .
989 H451 C45 . .
989 H452 C45 . .
989 C46 C45 C49 .
989 H461 C46 . .
989 H462 C46 . .
989 C49 C46 C52 .
989 H491 C49 . .
989 H492 C49 . .
989 C52 C49 C55 .
989 H521 C52 . .
989 H522 C52 . .
989 C55 C52 H551 .
989 H553 C55 . .
989 H552 C55 . .
989 H551 C55 . .
989 C37 C40 C36 .
989 H37 C37 . .
989 N41 C37 C61 .
989 H41 N41 . .
989 C61 N41 O66 .
989 C62 C61 H621 .
989 H623 C62 . .
989 H622 C62 . .
989 H621 C62 . .
989 O66 C61 . .
989 C36 C37 C7 .
989 H361 C36 . .
989 H362 C36 . .
989 C7 C36 C3 .
989 C8 C7 C9 .
989 H8 C8 . .
989 C9 C8 H9 .
989 H9 C9 . .
989 C3 C7 C2 .
989 C2 C3 C1 .
989 H2 C2 . .
989 C1 C2 C6 .
989 H1 C1 . .
989 C6 C1 C5 .
989 H6 C6 . .
989 C5 C6 C4 .
989 H5 C5 . .
989 C4 C5 C10 .
989 C10 C4 N17 .
989 N17 C10 C19 .
989 C18 N17 C21 .
989 O20 C18 . .
989 C21 C18 O22 .
989 O23 C21 . .
989 O22 C21 . .
989 C19 N17 C24 .
989 C24 C19 C25 .
989 C33 C24 O34 .
989 O35 C33 . .
989 O34 C33 . .
989 C25 C24 C26 .
989 H25 C25 . .
989 C26 C25 C27 .
989 H26 C26 . .
989 C27 C26 C28 .
989 H27 C27 . .
989 C28 C27 H28 .
989 H28 C28 . END
989 C19 C28 . ADD
989 C10 C9 . ADD
989 C3 C4 . 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
989 O22 C21 deloc 1.250 0.020
989 O23 C21 deloc 1.250 0.020
989 C21 C18 single 1.460 0.020
989 O20 C18 double 1.220 0.020
989 C18 N17 single 1.330 0.020
989 C19 N17 single 1.400 0.020
989 N17 C10 single 1.400 0.020
989 C19 C28 double 1.390 0.020
989 C24 C19 single 1.487 0.020
989 C28 C27 single 1.390 0.020
989 H28 C28 single 1.083 0.020
989 C27 C26 double 1.390 0.020
989 H27 C27 single 1.083 0.020
989 C26 C25 single 1.390 0.020
989 H26 C26 single 1.083 0.020
989 C25 C24 double 1.390 0.020
989 H25 C25 single 1.083 0.020
989 C33 C24 single 1.500 0.020
989 O34 C33 deloc 1.250 0.020
989 O35 C33 deloc 1.250 0.020
989 C10 C9 double 1.390 0.020
989 C10 C4 single 1.490 0.020
989 C9 C8 single 1.390 0.020
989 H9 C9 single 1.083 0.020
989 C8 C7 double 1.390 0.020
989 H8 C8 single 1.083 0.020
989 C3 C7 single 1.490 0.020
989 C7 C36 single 1.511 0.020
989 C3 C4 double 1.490 0.020
989 C2 C3 single 1.390 0.020
989 C4 C5 single 1.390 0.020
989 C5 C6 double 1.390 0.020
989 H5 C5 single 1.083 0.020
989 C6 C1 single 1.390 0.020
989 H6 C6 single 1.083 0.020
989 C1 C2 double 1.390 0.020
989 H1 C1 single 1.083 0.020
989 H2 C2 single 1.083 0.020
989 C36 C37 single 1.524 0.020
989 H361 C36 single 1.092 0.020
989 H362 C36 single 1.092 0.020
989 N41 C37 single 1.450 0.020
989 C37 C40 single 1.500 0.020
989 H37 C37 single 1.099 0.020
989 C61 N41 single 1.330 0.020
989 H41 N41 single 1.010 0.020
989 O66 C61 double 1.220 0.020
989 C62 C61 single 1.500 0.020
989 H621 C62 single 1.059 0.020
989 H622 C62 single 1.059 0.020
989 H623 C62 single 1.059 0.020
989 C40 O43 double 1.220 0.020
989 N44 C40 single 1.330 0.020
989 C45 N44 single 1.450 0.020
989 H44 N44 single 1.010 0.020
989 C46 C45 single 1.524 0.020
989 H451 C45 single 1.092 0.020
989 H452 C45 single 1.092 0.020
989 C49 C46 single 1.524 0.020
989 H461 C46 single 1.092 0.020
989 H462 C46 single 1.092 0.020
989 C52 C49 single 1.524 0.020
989 H491 C49 single 1.092 0.020
989 H492 C49 single 1.092 0.020
989 C55 C52 single 1.513 0.020
989 H521 C52 single 1.092 0.020
989 H522 C52 single 1.092 0.020
989 H551 C55 single 1.059 0.020
989 H552 C55 single 1.059 0.020
989 H553 C55 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
989 O43 C40 N44 123.000 3.000
989 O43 C40 C37 120.500 3.000
989 N44 C40 C37 116.500 3.000
989 C40 N44 H44 120.000 3.000
989 C40 N44 C45 121.500 3.000
989 H44 N44 C45 118.500 3.000
989 N44 C45 H451 109.470 3.000
989 N44 C45 H452 109.470 3.000
989 N44 C45 C46 112.000 3.000
989 H451 C45 H452 107.900 3.000
989 H451 C45 C46 109.470 3.000
989 H452 C45 C46 109.470 3.000
989 C45 C46 H461 109.470 3.000
989 C45 C46 H462 109.470 3.000
989 C45 C46 C49 111.000 3.000
989 H461 C46 H462 107.900 3.000
989 H461 C46 C49 109.470 3.000
989 H462 C46 C49 109.470 3.000
989 C46 C49 H491 109.470 3.000
989 C46 C49 H492 109.470 3.000
989 C46 C49 C52 111.000 3.000
989 H491 C49 H492 107.900 3.000
989 H491 C49 C52 109.470 3.000
989 H492 C49 C52 109.470 3.000
989 C49 C52 H521 109.470 3.000
989 C49 C52 H522 109.470 3.000
989 C49 C52 C55 111.000 3.000
989 H521 C52 H522 107.900 3.000
989 H521 C52 C55 109.470 3.000
989 H522 C52 C55 109.470 3.000
989 C52 C55 H553 109.470 3.000
989 C52 C55 H552 109.470 3.000
989 C52 C55 H551 109.470 3.000
989 H553 C55 H552 109.470 3.000
989 H553 C55 H551 109.470 3.000
989 H552 C55 H551 109.470 3.000
989 C40 C37 H37 108.810 3.000
989 C40 C37 N41 111.600 3.000
989 C40 C37 C36 109.470 3.000
989 H37 C37 N41 108.550 3.000
989 H37 C37 C36 108.340 3.000
989 N41 C37 C36 110.000 3.000
989 C37 N41 H41 118.500 3.000
989 C37 N41 C61 121.500 3.000
989 H41 N41 C61 120.000 3.000
989 N41 C61 C62 116.500 3.000
989 N41 C61 O66 123.000 3.000
989 C62 C61 O66 123.000 3.000
989 C61 C62 H623 109.470 3.000
989 C61 C62 H622 109.470 3.000
989 C61 C62 H621 109.470 3.000
989 H623 C62 H622 109.470 3.000
989 H623 C62 H621 109.470 3.000
989 H622 C62 H621 109.470 3.000
989 C37 C36 H361 109.470 3.000
989 C37 C36 H362 109.470 3.000
989 C37 C36 C7 109.470 3.000
989 H361 C36 H362 107.900 3.000
989 H361 C36 C7 109.470 3.000
989 H362 C36 C7 109.470 3.000
989 C36 C7 C8 120.000 3.000
989 C36 C7 C3 120.000 3.000
989 C8 C7 C3 120.000 3.000
989 C7 C8 H8 120.000 3.000
989 C7 C8 C9 120.000 3.000
989 H8 C8 C9 120.000 3.000
989 C8 C9 H9 120.000 3.000
989 C8 C9 C10 120.000 3.000
989 H9 C9 C10 120.000 3.000
989 C7 C3 C2 120.000 3.000
989 C7 C3 C4 120.000 3.000
989 C2 C3 C4 120.000 3.000
989 C3 C2 H2 120.000 3.000
989 C3 C2 C1 120.000 3.000
989 H2 C2 C1 120.000 3.000
989 C2 C1 H1 120.000 3.000
989 C2 C1 C6 120.000 3.000
989 H1 C1 C6 120.000 3.000
989 C1 C6 H6 120.000 3.000
989 C1 C6 C5 120.000 3.000
989 H6 C6 C5 120.000 3.000
989 C6 C5 H5 120.000 3.000
989 C6 C5 C4 120.000 3.000
989 H5 C5 C4 120.000 3.000
989 C5 C4 C10 120.000 3.000
989 C5 C4 C3 120.000 3.000
989 C10 C4 C3 120.000 3.000
989 C4 C10 N17 120.000 3.000
989 C4 C10 C9 120.000 3.000
989 N17 C10 C9 120.000 3.000
989 C10 N17 C18 120.000 3.000
989 C10 N17 C19 120.000 3.000
989 C18 N17 C19 120.000 3.000
989 N17 C18 O20 123.000 3.000
989 N17 C18 C21 116.500 3.000
989 O20 C18 C21 120.500 3.000
989 C18 C21 O23 120.000 3.000
989 C18 C21 O22 120.000 3.000
989 O23 C21 O22 123.000 3.000
989 N17 C19 C24 120.000 3.000
989 N17 C19 C28 120.000 3.000
989 C24 C19 C28 120.000 3.000
989 C19 C24 C33 120.000 3.000
989 C19 C24 C25 120.000 3.000
989 C33 C24 C25 120.000 3.000
989 C24 C33 O35 120.000 3.000
989 C24 C33 O34 120.000 3.000
989 O35 C33 O34 123.000 3.000
989 C24 C25 H25 120.000 3.000
989 C24 C25 C26 120.000 3.000
989 H25 C25 C26 120.000 3.000
989 C25 C26 H26 120.000 3.000
989 C25 C26 C27 120.000 3.000
989 H26 C26 C27 120.000 3.000
989 C26 C27 H27 120.000 3.000
989 C26 C27 C28 120.000 3.000
989 H27 C27 C28 120.000 3.000
989 C27 C28 H28 120.000 3.000
989 C27 C28 C19 120.000 3.000
989 H28 C28 C19 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
989 CONST_1 O43 C40 N44 C45 0.000 0.000 0
989 var_1 C40 N44 C45 C46 179.928 20.000 3
989 var_2 N44 C45 C46 C49 179.997 20.000 3
989 var_3 C45 C46 C49 C52 180.000 20.000 3
989 var_4 C46 C49 C52 C55 180.000 20.000 3
989 var_5 C49 C52 C55 H551 -179.942 20.000 3
989 var_6 O43 C40 C37 C36 90.023 20.000 3
989 var_7 C40 C37 N41 C61 59.975 20.000 3
989 CONST_2 C37 N41 C61 O66 0.000 0.000 0
989 var_8 N41 C61 C62 H621 -179.955 20.000 1
989 var_9 C40 C37 C36 C7 -179.980 20.000 3
989 var_10 C37 C36 C7 C3 -90.330 20.000 2
989 CONST_3 C36 C7 C8 C9 180.000 0.000 0
989 CONST_4 C7 C8 C9 C10 0.000 0.000 0
989 CONST_5 C36 C7 C3 C2 0.000 0.000 0
989 CONST_6 C7 C3 C4 C5 180.000 0.000 0
989 CONST_7 C7 C3 C2 C1 180.000 0.000 0
989 CONST_8 C3 C2 C1 C6 0.000 0.000 0
989 CONST_9 C2 C1 C6 C5 0.000 0.000 0
989 CONST_10 C1 C6 C5 C4 0.000 0.000 0
989 CONST_11 C6 C5 C4 C10 180.000 0.000 0
989 CONST_12 C5 C4 C10 N17 0.000 0.000 0
989 CONST_13 C4 C10 C9 C8 0.000 0.000 0
989 var_11 C4 C10 N17 C19 95.932 20.000 1
989 CONST_14 C10 N17 C18 C21 0.000 0.000 0
989 var_12 N17 C18 C21 O22 179.982 20.000 1
989 var_13 C10 N17 C19 C24 97.707 20.000 1
989 CONST_15 N17 C19 C28 C27 180.000 0.000 0
989 CONST_16 N17 C19 C24 C25 180.000 0.000 0
989 var_14 C19 C24 C33 O34 5.543 20.000 1
989 CONST_17 C19 C24 C25 C26 0.000 0.000 0
989 CONST_18 C24 C25 C26 C27 0.000 0.000 0
989 CONST_19 C25 C26 C27 C28 0.000 0.000 0
989 CONST_20 C26 C27 C28 C19 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
989 chir_01 C37 C36 N41 C40 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
989 plan-1 C21 0.020
989 plan-1 O22 0.020
989 plan-1 O23 0.020
989 plan-1 C18 0.020
989 plan-2 C18 0.020
989 plan-2 C21 0.020
989 plan-2 O20 0.020
989 plan-2 N17 0.020
989 plan-3 N17 0.020
989 plan-3 C18 0.020
989 plan-3 C19 0.020
989 plan-3 C10 0.020
989 plan-4 C19 0.020
989 plan-4 N17 0.020
989 plan-4 C28 0.020
989 plan-4 C24 0.020
989 plan-4 C27 0.020
989 plan-4 C26 0.020
989 plan-4 C25 0.020
989 plan-4 H28 0.020
989 plan-4 H27 0.020
989 plan-4 H26 0.020
989 plan-4 H25 0.020
989 plan-4 C33 0.020
989 plan-5 C33 0.020
989 plan-5 C24 0.020
989 plan-5 O34 0.020
989 plan-5 O35 0.020
989 plan-6 C10 0.020
989 plan-6 N17 0.020
989 plan-6 C9 0.020
989 plan-6 C4 0.020
989 plan-6 C8 0.020
989 plan-6 C7 0.020
989 plan-6 H9 0.020
989 plan-6 H8 0.020
989 plan-6 C3 0.020
989 plan-6 C36 0.020
989 plan-6 C2 0.020
989 plan-6 C5 0.020
989 plan-6 C6 0.020
989 plan-6 C1 0.020
989 plan-6 H5 0.020
989 plan-6 H6 0.020
989 plan-6 H1 0.020
989 plan-6 H2 0.020
989 plan-7 N41 0.020
989 plan-7 C37 0.020
989 plan-7 C61 0.020
989 plan-7 H41 0.020
989 plan-8 C61 0.020
989 plan-8 N41 0.020
989 plan-8 O66 0.020
989 plan-8 C62 0.020
989 plan-8 H41 0.020
989 plan-9 C40 0.020
989 plan-9 C37 0.020
989 plan-9 O43 0.020
989 plan-9 N44 0.020
989 plan-9 H44 0.020
989 plan-10 N44 0.020
989 plan-10 C40 0.020
989 plan-10 C45 0.020
989 plan-10 H44 0.020
# ------------------------------------------------------
|
