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
|
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
PRM PRM '3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONI' non-polymer 65 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRM
#
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
PRM N37 N NH2 0.000 0.000 0.000 0.000
PRM H371 H H 0.000 0.142 -0.960 -0.307
PRM H372 H H 0.000 0.815 0.599 0.113
PRM C27 C CR6 0.000 -1.284 0.485 0.259
PRM C28 C CR16 0.000 -1.452 1.805 0.679
PRM H28 H H 0.000 -0.586 2.444 0.801
PRM C29 C CR16 0.000 -2.698 2.297 0.938
PRM H29 H H 0.000 -2.819 3.323 1.263
PRM C25 C CR66 0.000 -3.818 1.478 0.782
PRM C17 C CR66 0.000 -5.169 1.981 1.054
PRM C26 C CR16 0.000 -2.373 -0.347 0.097
PRM H26 H H 0.000 -2.232 -1.370 -0.230
PRM C24 C CR66 0.000 -3.665 0.137 0.357
PRM N23 N NR6 1.000 -4.729 -0.665 0.202
PRM C41 C CH2 0.000 -4.501 -2.043 -0.241
PRM H411 H H 0.000 -5.324 -2.675 0.100
PRM H412 H H 0.000 -3.563 -2.410 0.181
PRM C42 C CH2 0.000 -4.425 -2.081 -1.768
PRM H421 H H 0.000 -3.603 -1.448 -2.107
PRM H422 H H 0.000 -5.364 -1.712 -2.188
PRM C43 C CH2 0.000 -4.188 -3.520 -2.232
PRM H431 H H 0.000 -5.011 -4.152 -1.891
PRM H432 H H 0.000 -3.250 -3.887 -1.810
PRM N44 N NT 1.000 -4.114 -3.556 -3.698
PRM C46 C CH3 0.000 -3.007 -2.707 -4.154
PRM H463 H H 0.000 -3.171 -1.711 -3.833
PRM H462 H H 0.000 -2.097 -3.064 -3.746
PRM H461 H H 0.000 -2.954 -2.733 -5.212
PRM C47 C CH2 0.000 -5.377 -3.062 -4.264
PRM H471 H H 0.000 -5.321 -3.088 -5.354
PRM H472 H H 0.000 -5.545 -2.034 -3.934
PRM C48 C CH3 0.000 -6.531 -3.947 -3.789
PRM H483 H H 0.000 -6.370 -4.945 -4.108
PRM H482 H H 0.000 -6.587 -3.923 -2.731
PRM H481 H H 0.000 -7.443 -3.593 -4.196
PRM C44 C CH2 0.000 -3.887 -4.938 -4.142
PRM H441 H H 0.000 -4.710 -5.570 -3.802
PRM H442 H H 0.000 -2.949 -5.306 -3.721
PRM C45 C CH3 0.000 -3.810 -4.976 -5.670
PRM H453 H H 0.000 -3.012 -4.364 -6.003
PRM H452 H H 0.000 -3.646 -5.972 -5.995
PRM H451 H H 0.000 -4.720 -4.620 -6.082
PRM C22 C CR6 0.000 -5.964 -0.278 0.423
PRM C18 C CR66 0.000 -6.251 1.087 0.873
PRM C19 C CR16 0.000 -7.552 1.525 1.120
PRM H19 H H 0.000 -8.390 0.852 0.985
PRM C20 C CR6 0.000 -7.763 2.826 1.539
PRM N36 N NH2 0.000 -9.063 3.270 1.788
PRM H362 H H 0.000 -9.859 2.648 1.665
PRM H361 H H 0.000 -9.237 4.224 2.098
PRM C21 C CR16 0.000 -6.689 3.699 1.714
PRM H21 H H 0.000 -6.872 4.715 2.042
PRM C16 C CR16 0.000 -5.408 3.287 1.477
PRM H16 H H 0.000 -4.582 3.972 1.618
PRM C30 C CR6 0.000 -7.077 -1.231 0.219
PRM C35 C CR16 0.000 -7.121 -2.422 0.943
PRM H35 H H 0.000 -6.337 -2.655 1.652
PRM C34 C CR16 0.000 -8.166 -3.304 0.753
PRM H34 H H 0.000 -8.206 -4.224 1.323
PRM C33 C CR16 0.000 -9.161 -3.014 -0.162
PRM H33 H H 0.000 -9.975 -3.713 -0.313
PRM C32 C CR16 0.000 -9.122 -1.836 -0.888
PRM H32 H H 0.000 -9.906 -1.614 -1.601
PRM C31 C CR16 0.000 -8.085 -0.944 -0.703
PRM H31 H H 0.000 -8.054 -0.023 -1.271
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
PRM N37 n/a C27 START
PRM H371 N37 . .
PRM H372 N37 . .
PRM C27 N37 C26 .
PRM C28 C27 C29 .
PRM H28 C28 . .
PRM C29 C28 C25 .
PRM H29 C29 . .
PRM C25 C29 C17 .
PRM C17 C25 . .
PRM C26 C27 C24 .
PRM H26 C26 . .
PRM C24 C26 N23 .
PRM N23 C24 C22 .
PRM C41 N23 C42 .
PRM H411 C41 . .
PRM H412 C41 . .
PRM C42 C41 C43 .
PRM H421 C42 . .
PRM H422 C42 . .
PRM C43 C42 N44 .
PRM H431 C43 . .
PRM H432 C43 . .
PRM N44 C43 C44 .
PRM C46 N44 H461 .
PRM H463 C46 . .
PRM H462 C46 . .
PRM H461 C46 . .
PRM C47 N44 C48 .
PRM H471 C47 . .
PRM H472 C47 . .
PRM C48 C47 H481 .
PRM H483 C48 . .
PRM H482 C48 . .
PRM H481 C48 . .
PRM C44 N44 C45 .
PRM H441 C44 . .
PRM H442 C44 . .
PRM C45 C44 H451 .
PRM H453 C45 . .
PRM H452 C45 . .
PRM H451 C45 . .
PRM C22 N23 C30 .
PRM C18 C22 C19 .
PRM C19 C18 C20 .
PRM H19 C19 . .
PRM C20 C19 C21 .
PRM N36 C20 H361 .
PRM H362 N36 . .
PRM H361 N36 . .
PRM C21 C20 C16 .
PRM H21 C21 . .
PRM C16 C21 H16 .
PRM H16 C16 . .
PRM C30 C22 C35 .
PRM C35 C30 C34 .
PRM H35 C35 . .
PRM C34 C35 C33 .
PRM H34 C34 . .
PRM C33 C34 C32 .
PRM H33 C33 . .
PRM C32 C33 C31 .
PRM H32 C32 . .
PRM C31 C32 H31 .
PRM H31 C31 . END
PRM C16 C17 . ADD
PRM C17 C18 . ADD
PRM C24 C25 . ADD
PRM C30 C31 . 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
PRM C16 C17 double 1.390 0.020
PRM C16 C21 single 1.390 0.020
PRM H16 C16 single 1.083 0.020
PRM C17 C18 single 1.490 0.020
PRM C17 C25 single 1.490 0.020
PRM C19 C18 double 1.390 0.020
PRM C18 C22 single 1.490 0.020
PRM C20 C19 single 1.390 0.020
PRM H19 C19 single 1.083 0.020
PRM C21 C20 double 1.390 0.020
PRM N36 C20 single 1.355 0.020
PRM H21 C21 single 1.083 0.020
PRM C22 N23 double 1.337 0.020
PRM C30 C22 single 1.487 0.020
PRM N23 C24 single 1.410 0.020
PRM C41 N23 single 1.465 0.020
PRM C24 C25 double 1.490 0.020
PRM C24 C26 single 1.390 0.020
PRM C25 C29 single 1.390 0.020
PRM C26 C27 double 1.390 0.020
PRM H26 C26 single 1.083 0.020
PRM C28 C27 single 1.390 0.020
PRM C27 N37 single 1.355 0.020
PRM C29 C28 double 1.390 0.020
PRM H28 C28 single 1.083 0.020
PRM H29 C29 single 1.083 0.020
PRM C30 C31 double 1.390 0.020
PRM C35 C30 single 1.390 0.020
PRM C31 C32 single 1.390 0.020
PRM H31 C31 single 1.083 0.020
PRM C32 C33 double 1.390 0.020
PRM H32 C32 single 1.083 0.020
PRM C33 C34 single 1.390 0.020
PRM H33 C33 single 1.083 0.020
PRM C34 C35 double 1.390 0.020
PRM H34 C34 single 1.083 0.020
PRM H35 C35 single 1.083 0.020
PRM H361 N36 single 1.010 0.020
PRM H362 N36 single 1.010 0.020
PRM H371 N37 single 1.010 0.020
PRM H372 N37 single 1.010 0.020
PRM C42 C41 single 1.524 0.020
PRM H411 C41 single 1.092 0.020
PRM H412 C41 single 1.092 0.020
PRM C43 C42 single 1.524 0.020
PRM H421 C42 single 1.092 0.020
PRM H422 C42 single 1.092 0.020
PRM N44 C43 single 1.469 0.020
PRM H431 C43 single 1.092 0.020
PRM H432 C43 single 1.092 0.020
PRM C44 N44 single 1.469 0.020
PRM C46 N44 single 1.469 0.020
PRM C47 N44 single 1.469 0.020
PRM C45 C44 single 1.513 0.020
PRM H441 C44 single 1.092 0.020
PRM H442 C44 single 1.092 0.020
PRM H451 C45 single 1.059 0.020
PRM H452 C45 single 1.059 0.020
PRM H453 C45 single 1.059 0.020
PRM H461 C46 single 1.059 0.020
PRM H462 C46 single 1.059 0.020
PRM H463 C46 single 1.059 0.020
PRM C48 C47 single 1.513 0.020
PRM H471 C47 single 1.092 0.020
PRM H472 C47 single 1.092 0.020
PRM H481 C48 single 1.059 0.020
PRM H482 C48 single 1.059 0.020
PRM H483 C48 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
PRM H371 N37 H372 120.000 3.000
PRM H371 N37 C27 120.000 3.000
PRM H372 N37 C27 120.000 3.000
PRM N37 C27 C28 120.000 3.000
PRM N37 C27 C26 120.000 3.000
PRM C28 C27 C26 120.000 3.000
PRM C27 C28 H28 120.000 3.000
PRM C27 C28 C29 120.000 3.000
PRM H28 C28 C29 120.000 3.000
PRM C28 C29 H29 120.000 3.000
PRM C28 C29 C25 120.000 3.000
PRM H29 C29 C25 120.000 3.000
PRM C29 C25 C17 120.000 3.000
PRM C29 C25 C24 120.000 3.000
PRM C17 C25 C24 120.000 3.000
PRM C25 C17 C16 120.000 3.000
PRM C25 C17 C18 120.000 3.000
PRM C16 C17 C18 120.000 3.000
PRM C27 C26 H26 120.000 3.000
PRM C27 C26 C24 120.000 3.000
PRM H26 C26 C24 120.000 3.000
PRM C26 C24 N23 120.000 3.000
PRM C26 C24 C25 120.000 3.000
PRM N23 C24 C25 120.000 3.000
PRM C24 N23 C41 120.000 3.000
PRM C24 N23 C22 120.000 3.000
PRM C41 N23 C22 120.000 3.000
PRM N23 C41 H411 109.470 3.000
PRM N23 C41 H412 109.470 3.000
PRM N23 C41 C42 109.470 3.000
PRM H411 C41 H412 107.900 3.000
PRM H411 C41 C42 109.470 3.000
PRM H412 C41 C42 109.470 3.000
PRM C41 C42 H421 109.470 3.000
PRM C41 C42 H422 109.470 3.000
PRM C41 C42 C43 111.000 3.000
PRM H421 C42 H422 107.900 3.000
PRM H421 C42 C43 109.470 3.000
PRM H422 C42 C43 109.470 3.000
PRM C42 C43 H431 109.470 3.000
PRM C42 C43 H432 109.470 3.000
PRM C42 C43 N44 109.470 3.000
PRM H431 C43 H432 107.900 3.000
PRM H431 C43 N44 109.470 3.000
PRM H432 C43 N44 109.470 3.000
PRM C43 N44 C46 109.470 3.000
PRM C43 N44 C47 109.470 3.000
PRM C43 N44 C44 109.470 3.000
PRM C46 N44 C47 109.470 3.000
PRM C46 N44 C44 109.470 3.000
PRM C47 N44 C44 109.470 3.000
PRM N44 C46 H463 109.470 3.000
PRM N44 C46 H462 109.470 3.000
PRM N44 C46 H461 109.470 3.000
PRM H463 C46 H462 109.470 3.000
PRM H463 C46 H461 109.470 3.000
PRM H462 C46 H461 109.470 3.000
PRM N44 C47 H471 109.470 3.000
PRM N44 C47 H472 109.470 3.000
PRM N44 C47 C48 109.500 3.000
PRM H471 C47 H472 107.900 3.000
PRM H471 C47 C48 109.470 3.000
PRM H472 C47 C48 109.470 3.000
PRM C47 C48 H483 109.470 3.000
PRM C47 C48 H482 109.470 3.000
PRM C47 C48 H481 109.470 3.000
PRM H483 C48 H482 109.470 3.000
PRM H483 C48 H481 109.470 3.000
PRM H482 C48 H481 109.470 3.000
PRM N44 C44 H441 109.470 3.000
PRM N44 C44 H442 109.470 3.000
PRM N44 C44 C45 109.500 3.000
PRM H441 C44 H442 107.900 3.000
PRM H441 C44 C45 109.470 3.000
PRM H442 C44 C45 109.470 3.000
PRM C44 C45 H453 109.470 3.000
PRM C44 C45 H452 109.470 3.000
PRM C44 C45 H451 109.470 3.000
PRM H453 C45 H452 109.470 3.000
PRM H453 C45 H451 109.470 3.000
PRM H452 C45 H451 109.470 3.000
PRM N23 C22 C18 120.000 3.000
PRM N23 C22 C30 120.000 3.000
PRM C18 C22 C30 120.000 3.000
PRM C22 C18 C19 120.000 3.000
PRM C22 C18 C17 120.000 3.000
PRM C19 C18 C17 120.000 3.000
PRM C18 C19 H19 120.000 3.000
PRM C18 C19 C20 120.000 3.000
PRM H19 C19 C20 120.000 3.000
PRM C19 C20 N36 120.000 3.000
PRM C19 C20 C21 120.000 3.000
PRM N36 C20 C21 120.000 3.000
PRM C20 N36 H362 120.000 3.000
PRM C20 N36 H361 120.000 3.000
PRM H362 N36 H361 120.000 3.000
PRM C20 C21 H21 120.000 3.000
PRM C20 C21 C16 120.000 3.000
PRM H21 C21 C16 120.000 3.000
PRM C21 C16 H16 120.000 3.000
PRM C21 C16 C17 120.000 3.000
PRM H16 C16 C17 120.000 3.000
PRM C22 C30 C35 120.000 3.000
PRM C22 C30 C31 120.000 3.000
PRM C35 C30 C31 120.000 3.000
PRM C30 C35 H35 120.000 3.000
PRM C30 C35 C34 120.000 3.000
PRM H35 C35 C34 120.000 3.000
PRM C35 C34 H34 120.000 3.000
PRM C35 C34 C33 120.000 3.000
PRM H34 C34 C33 120.000 3.000
PRM C34 C33 H33 120.000 3.000
PRM C34 C33 C32 120.000 3.000
PRM H33 C33 C32 120.000 3.000
PRM C33 C32 H32 120.000 3.000
PRM C33 C32 C31 120.000 3.000
PRM H32 C32 C31 120.000 3.000
PRM C32 C31 H31 120.000 3.000
PRM C32 C31 C30 120.000 3.000
PRM H31 C31 C30 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
PRM CONST_1 H372 N37 C27 C26 179.968 0.000 0
PRM CONST_2 N37 C27 C28 C29 180.000 0.000 0
PRM CONST_3 C27 C28 C29 C25 0.000 0.000 0
PRM CONST_4 C28 C29 C25 C17 180.000 0.000 0
PRM CONST_5 C29 C25 C17 C16 0.000 0.000 0
PRM CONST_6 C25 C17 C18 C22 0.000 0.000 0
PRM CONST_7 N37 C27 C26 C24 180.000 0.000 0
PRM CONST_8 C27 C26 C24 N23 180.000 0.000 0
PRM CONST_9 C26 C24 C25 C29 0.000 0.000 0
PRM CONST_10 C26 C24 N23 C22 180.000 0.000 0
PRM var_1 C24 N23 C41 C42 -85.357 20.000 1
PRM var_2 N23 C41 C42 C43 -179.986 20.000 3
PRM var_3 C41 C42 C43 N44 -179.979 20.000 3
PRM var_4 C42 C43 N44 C44 -179.990 20.000 1
PRM var_5 C43 N44 C46 H461 -179.991 20.000 1
PRM var_6 C43 N44 C47 C48 -59.992 20.000 1
PRM var_7 N44 C47 C48 H481 -179.980 20.000 3
PRM var_8 C43 N44 C44 C45 179.979 20.000 1
PRM var_9 N44 C44 C45 H451 -59.981 20.000 3
PRM CONST_11 C24 N23 C22 C30 180.000 0.000 0
PRM CONST_12 N23 C22 C18 C19 180.000 0.000 0
PRM CONST_13 C22 C18 C19 C20 180.000 0.000 0
PRM CONST_14 C18 C19 C20 C21 0.000 0.000 0
PRM CONST_15 C19 C20 N36 H361 179.970 0.000 0
PRM CONST_16 C19 C20 C21 C16 0.000 0.000 0
PRM CONST_17 C20 C21 C16 C17 0.000 0.000 0
PRM CONST_18 C21 C16 C17 C25 180.000 0.000 0
PRM CONST_19 N23 C22 C30 C35 0.000 0.000 0
PRM CONST_20 C22 C30 C31 C32 180.000 0.000 0
PRM CONST_21 C22 C30 C35 C34 180.000 0.000 0
PRM CONST_22 C30 C35 C34 C33 0.000 0.000 0
PRM CONST_23 C35 C34 C33 C32 0.000 0.000 0
PRM CONST_24 C34 C33 C32 C31 0.000 0.000 0
PRM CONST_25 C33 C32 C31 C30 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
PRM chir_01 N44 C43 C44 C46 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
PRM plan-1 C16 0.020
PRM plan-1 C17 0.020
PRM plan-1 C21 0.020
PRM plan-1 H16 0.020
PRM plan-1 C19 0.020
PRM plan-1 C20 0.020
PRM plan-1 C18 0.020
PRM plan-1 C25 0.020
PRM plan-1 C22 0.020
PRM plan-1 N23 0.020
PRM plan-1 H19 0.020
PRM plan-1 N36 0.020
PRM plan-1 H21 0.020
PRM plan-1 C30 0.020
PRM plan-1 C24 0.020
PRM plan-1 C41 0.020
PRM plan-1 C26 0.020
PRM plan-1 C27 0.020
PRM plan-1 C28 0.020
PRM plan-1 C29 0.020
PRM plan-1 H26 0.020
PRM plan-1 N37 0.020
PRM plan-1 H28 0.020
PRM plan-1 H29 0.020
PRM plan-1 H362 0.020
PRM plan-1 H361 0.020
PRM plan-1 H371 0.020
PRM plan-1 H372 0.020
PRM plan-2 C30 0.020
PRM plan-2 C22 0.020
PRM plan-2 C31 0.020
PRM plan-2 C35 0.020
PRM plan-2 C32 0.020
PRM plan-2 C33 0.020
PRM plan-2 C34 0.020
PRM plan-2 H31 0.020
PRM plan-2 H32 0.020
PRM plan-2 H33 0.020
PRM plan-2 H34 0.020
PRM plan-2 H35 0.020
PRM plan-3 N36 0.020
PRM plan-3 C20 0.020
PRM plan-3 H361 0.020
PRM plan-3 H362 0.020
PRM plan-4 N37 0.020
PRM plan-4 C27 0.020
PRM plan-4 H371 0.020
PRM plan-4 H372 0.020
# ------------------------------------------------------
|
