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
|
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
MMB MMB '"(2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,' non-polymer 59 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMB
#
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
MMB O3 O OC -0.500 0.000 0.000 0.000
MMB C6 C C 0.000 0.041 -0.087 1.247
MMB O2 O OC -0.500 -0.032 -1.182 1.847
MMB C2 C CH1 0.000 0.181 1.091 2.200
MMB H2 H H 0.000 1.072 0.916 2.819
MMB C4 C C 0.000 0.381 2.417 1.460
MMB C32 C CH3 0.000 -0.721 2.934 0.560
MMB H323 H H 0.000 -0.372 2.980 -0.440
MMB H322 H H 0.000 -1.556 2.284 0.610
MMB H321 H H 0.000 -1.012 3.904 0.874
MMB N4 N N 0.000 1.505 3.043 1.644
MMB O1 O O2 0.000 1.550 4.233 0.907
MMB C26 C CH2 0.000 2.798 4.859 1.155
MMB H261 H H 0.000 3.611 4.199 0.844
MMB H262 H H 0.000 2.896 5.078 2.220
MMB C29 C CH2 0.000 2.864 6.155 0.361
MMB H291 H H 0.000 2.043 6.797 0.687
MMB H292 H H 0.000 2.739 5.915 -0.696
MMB C28 C CH3 0.000 4.185 6.876 0.566
MMB H283 H H 0.000 4.190 7.773 0.003
MMB H282 H H 0.000 4.308 7.105 1.593
MMB H281 H H 0.000 4.981 6.255 0.246
MMB C1 C CH2 0.000 -1.031 1.197 3.142
MMB H11A H H 0.000 -1.328 0.180 3.406
MMB H12A H H 0.000 -1.837 1.676 2.581
MMB C7 C CR6 0.000 -0.755 1.985 4.400
MMB C12 C CR16 0.000 -0.977 3.352 4.407
MMB H12 H H 0.000 -1.343 3.852 3.519
MMB C11 C CR16 0.000 -0.723 4.080 5.571
MMB H11 H H 0.000 -0.892 5.149 5.589
MMB C10 C CR6 0.000 -0.250 3.429 6.711
MMB C9 C CR16 0.000 -0.032 2.052 6.687
MMB H9 H H 0.000 0.335 1.547 7.572
MMB C8 C CR16 0.000 -0.286 1.324 5.525
MMB H8 H H 0.000 -0.119 0.255 5.501
MMB O4 O O2 0.000 -0.003 4.139 7.846
MMB C13 C CH2 0.000 -0.248 5.544 7.800
MMB H131 H H 0.000 -1.304 5.726 7.589
MMB H132 H H 0.000 0.362 5.997 7.015
MMB C14 C CR5 0.000 0.111 6.148 9.126
MMB N1 N NRD5 0.000 -0.826 6.239 10.101
MMB C3 C CR5 0.000 -0.150 6.804 11.076
MMB O5 O O2 0.000 1.154 7.081 10.799
MMB C15 C CR5 0.000 1.307 6.645 9.518
MMB C5 C CH3 0.000 2.634 6.807 8.912
MMB H53 H H 0.000 2.551 7.434 8.066
MMB H52 H H 0.000 3.285 7.243 9.620
MMB H51 H H 0.000 2.998 5.859 8.623
MMB C18 C CR6 0.000 -0.586 7.171 12.394
MMB C17 C CR16 0.000 0.305 7.769 13.290
MMB H17 H H 0.000 1.328 7.956 12.989
MMB C19 C CR16 0.000 -1.907 6.935 12.789
MMB H19 H H 0.000 -2.602 6.474 12.099
MMB C20 C CR16 0.000 -2.331 7.292 14.070
MMB H20 H H 0.000 -3.354 7.106 14.373
MMB C21 C CR16 0.000 -1.437 7.888 14.959
MMB H21 H H 0.000 -1.767 8.166 15.953
MMB C16 C CR16 0.000 -0.119 8.126 14.571
MMB H16 H H 0.000 0.575 8.587 15.262
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
MMB O3 n/a C6 START
MMB C6 O3 C2 .
MMB O2 C6 . .
MMB C2 C6 C1 .
MMB H2 C2 . .
MMB C4 C2 N4 .
MMB C32 C4 H321 .
MMB H323 C32 . .
MMB H322 C32 . .
MMB H321 C32 . .
MMB N4 C4 O1 .
MMB O1 N4 C26 .
MMB C26 O1 C29 .
MMB H261 C26 . .
MMB H262 C26 . .
MMB C29 C26 C28 .
MMB H291 C29 . .
MMB H292 C29 . .
MMB C28 C29 H281 .
MMB H283 C28 . .
MMB H282 C28 . .
MMB H281 C28 . .
MMB C1 C2 C7 .
MMB H11A C1 . .
MMB H12A C1 . .
MMB C7 C1 C12 .
MMB C12 C7 C11 .
MMB H12 C12 . .
MMB C11 C12 C10 .
MMB H11 C11 . .
MMB C10 C11 O4 .
MMB C9 C10 C8 .
MMB H9 C9 . .
MMB C8 C9 H8 .
MMB H8 C8 . .
MMB O4 C10 C13 .
MMB C13 O4 C14 .
MMB H131 C13 . .
MMB H132 C13 . .
MMB C14 C13 N1 .
MMB N1 C14 C3 .
MMB C3 N1 C18 .
MMB O5 C3 C15 .
MMB C15 O5 C5 .
MMB C5 C15 H51 .
MMB H53 C5 . .
MMB H52 C5 . .
MMB H51 C5 . .
MMB C18 C3 C19 .
MMB C17 C18 H17 .
MMB H17 C17 . .
MMB C19 C18 C20 .
MMB H19 C19 . .
MMB C20 C19 C21 .
MMB H20 C20 . .
MMB C21 C20 C16 .
MMB H21 C21 . .
MMB C16 C21 H16 .
MMB H16 C16 . END
MMB C7 C8 . ADD
MMB C14 C15 . ADD
MMB C16 C17 . 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
MMB C1 C2 single 1.524 0.020
MMB C7 C1 single 1.511 0.020
MMB H11A C1 single 1.092 0.020
MMB H12A C1 single 1.092 0.020
MMB C4 C2 single 1.500 0.020
MMB C2 C6 single 1.500 0.020
MMB H2 C2 single 1.099 0.020
MMB C32 C4 single 1.500 0.020
MMB N4 C4 double 1.260 0.020
MMB C6 O3 deloc 1.250 0.020
MMB O2 C6 deloc 1.250 0.020
MMB C7 C8 single 1.390 0.020
MMB C12 C7 double 1.390 0.020
MMB C8 C9 double 1.390 0.020
MMB H8 C8 single 1.083 0.020
MMB C9 C10 single 1.390 0.020
MMB H9 C9 single 1.083 0.020
MMB O4 C10 single 1.370 0.020
MMB C10 C11 double 1.390 0.020
MMB C11 C12 single 1.390 0.020
MMB H11 C11 single 1.083 0.020
MMB H12 C12 single 1.083 0.020
MMB C13 O4 single 1.426 0.020
MMB C14 C13 single 1.510 0.020
MMB H131 C13 single 1.092 0.020
MMB H132 C13 single 1.092 0.020
MMB N1 C14 single 1.350 0.020
MMB C14 C15 double 1.490 0.020
MMB C15 O5 single 1.370 0.020
MMB C5 C15 single 1.506 0.020
MMB O5 C3 single 1.370 0.020
MMB C18 C3 single 1.490 0.020
MMB C3 N1 double 1.350 0.020
MMB C16 C21 single 1.390 0.020
MMB C16 C17 double 1.390 0.020
MMB H16 C16 single 1.083 0.020
MMB C17 C18 single 1.390 0.020
MMB H17 C17 single 1.083 0.020
MMB C19 C18 double 1.390 0.020
MMB C20 C19 single 1.390 0.020
MMB H19 C19 single 1.083 0.020
MMB C21 C20 double 1.390 0.020
MMB H20 C20 single 1.083 0.020
MMB H21 C21 single 1.083 0.020
MMB C29 C26 single 1.524 0.020
MMB C26 O1 single 1.426 0.020
MMB H261 C26 single 1.092 0.020
MMB H262 C26 single 1.092 0.020
MMB C28 C29 single 1.513 0.020
MMB H281 C28 single 1.059 0.020
MMB H282 C28 single 1.059 0.020
MMB H283 C28 single 1.059 0.020
MMB H291 C29 single 1.092 0.020
MMB H292 C29 single 1.092 0.020
MMB H321 C32 single 1.059 0.020
MMB H322 C32 single 1.059 0.020
MMB H323 C32 single 1.059 0.020
MMB O1 N4 single 1.255 0.020
MMB H51 C5 single 1.059 0.020
MMB H52 C5 single 1.059 0.020
MMB H53 C5 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
MMB O3 C6 O2 123.000 3.000
MMB O3 C6 C2 118.500 3.000
MMB O2 C6 C2 118.500 3.000
MMB C6 C2 H2 108.810 3.000
MMB C6 C2 C4 111.000 3.000
MMB C6 C2 C1 109.470 3.000
MMB H2 C2 C4 108.810 3.000
MMB H2 C2 C1 108.340 3.000
MMB C4 C2 C1 109.470 3.000
MMB C2 C4 C32 120.000 3.000
MMB C2 C4 N4 116.500 3.000
MMB C32 C4 N4 116.500 3.000
MMB C4 C32 H323 109.470 3.000
MMB C4 C32 H322 109.470 3.000
MMB C4 C32 H321 109.470 3.000
MMB H323 C32 H322 109.470 3.000
MMB H323 C32 H321 109.470 3.000
MMB H322 C32 H321 109.470 3.000
MMB C4 N4 O1 120.000 3.000
MMB N4 O1 C26 120.000 3.000
MMB O1 C26 H261 109.470 3.000
MMB O1 C26 H262 109.470 3.000
MMB O1 C26 C29 109.470 3.000
MMB H261 C26 H262 107.900 3.000
MMB H261 C26 C29 109.470 3.000
MMB H262 C26 C29 109.470 3.000
MMB C26 C29 H291 109.470 3.000
MMB C26 C29 H292 109.470 3.000
MMB C26 C29 C28 111.000 3.000
MMB H291 C29 H292 107.900 3.000
MMB H291 C29 C28 109.470 3.000
MMB H292 C29 C28 109.470 3.000
MMB C29 C28 H283 109.470 3.000
MMB C29 C28 H282 109.470 3.000
MMB C29 C28 H281 109.470 3.000
MMB H283 C28 H282 109.470 3.000
MMB H283 C28 H281 109.470 3.000
MMB H282 C28 H281 109.470 3.000
MMB C2 C1 H11A 109.470 3.000
MMB C2 C1 H12A 109.470 3.000
MMB C2 C1 C7 109.470 3.000
MMB H11A C1 H12A 107.900 3.000
MMB H11A C1 C7 109.470 3.000
MMB H12A C1 C7 109.470 3.000
MMB C1 C7 C12 120.000 3.000
MMB C1 C7 C8 120.000 3.000
MMB C12 C7 C8 120.000 3.000
MMB C7 C12 H12 120.000 3.000
MMB C7 C12 C11 120.000 3.000
MMB H12 C12 C11 120.000 3.000
MMB C12 C11 H11 120.000 3.000
MMB C12 C11 C10 120.000 3.000
MMB H11 C11 C10 120.000 3.000
MMB C11 C10 C9 120.000 3.000
MMB C11 C10 O4 120.000 3.000
MMB C9 C10 O4 120.000 3.000
MMB C10 C9 H9 120.000 3.000
MMB C10 C9 C8 120.000 3.000
MMB H9 C9 C8 120.000 3.000
MMB C9 C8 H8 120.000 3.000
MMB C9 C8 C7 120.000 3.000
MMB H8 C8 C7 120.000 3.000
MMB C10 O4 C13 120.000 3.000
MMB O4 C13 H131 109.470 3.000
MMB O4 C13 H132 109.470 3.000
MMB O4 C13 C14 109.500 3.000
MMB H131 C13 H132 107.900 3.000
MMB H131 C13 C14 109.470 3.000
MMB H132 C13 C14 109.470 3.000
MMB C13 C14 N1 126.000 3.000
MMB C13 C14 C15 126.000 3.000
MMB N1 C14 C15 108.000 3.000
MMB C14 N1 C3 108.000 3.000
MMB N1 C3 O5 108.000 3.000
MMB N1 C3 C18 126.000 3.000
MMB O5 C3 C18 126.000 3.000
MMB C3 O5 C15 108.000 3.000
MMB O5 C15 C5 108.000 3.000
MMB O5 C15 C14 108.000 3.000
MMB C5 C15 C14 126.000 3.000
MMB C15 C5 H53 109.470 3.000
MMB C15 C5 H52 109.470 3.000
MMB C15 C5 H51 109.470 3.000
MMB H53 C5 H52 109.470 3.000
MMB H53 C5 H51 109.470 3.000
MMB H52 C5 H51 109.470 3.000
MMB C3 C18 C17 120.000 3.000
MMB C3 C18 C19 120.000 3.000
MMB C17 C18 C19 120.000 3.000
MMB C18 C17 H17 120.000 3.000
MMB C18 C17 C16 120.000 3.000
MMB H17 C17 C16 120.000 3.000
MMB C18 C19 H19 120.000 3.000
MMB C18 C19 C20 120.000 3.000
MMB H19 C19 C20 120.000 3.000
MMB C19 C20 H20 120.000 3.000
MMB C19 C20 C21 120.000 3.000
MMB H20 C20 C21 120.000 3.000
MMB C20 C21 H21 120.000 3.000
MMB C20 C21 C16 120.000 3.000
MMB H21 C21 C16 120.000 3.000
MMB C21 C16 H16 120.000 3.000
MMB C21 C16 C17 120.000 3.000
MMB H16 C16 C17 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
MMB var_1 O3 C6 C2 C1 119.086 20.000 3
MMB var_2 C6 C2 C4 N4 -116.489 20.000 3
MMB var_3 C2 C4 C32 H321 123.065 20.000 1
MMB CONST_1 C2 C4 N4 O1 180.000 0.000 0
MMB var_4 C4 N4 O1 C26 -179.997 20.000 1
MMB var_5 N4 O1 C26 C29 -179.995 20.000 1
MMB var_6 O1 C26 C29 C28 -179.353 20.000 3
MMB var_7 C26 C29 C28 H281 60.269 20.000 3
MMB var_8 C6 C2 C1 C7 158.979 20.000 3
MMB var_9 C2 C1 C7 C12 90.068 20.000 2
MMB CONST_2 C1 C7 C8 C9 180.000 0.000 0
MMB CONST_3 C1 C7 C12 C11 180.000 0.000 0
MMB CONST_4 C7 C12 C11 C10 0.000 0.000 0
MMB CONST_5 C12 C11 C10 O4 180.000 0.000 0
MMB CONST_6 C11 C10 C9 C8 0.000 0.000 0
MMB CONST_7 C10 C9 C8 C7 0.000 0.000 0
MMB var_10 C11 C10 O4 C13 -0.105 20.000 1
MMB var_11 C10 O4 C13 C14 -178.711 20.000 1
MMB var_12 O4 C13 C14 N1 -89.943 20.000 2
MMB CONST_8 C13 C14 C15 O5 180.000 0.000 0
MMB CONST_9 C13 C14 N1 C3 180.000 0.000 0
MMB CONST_10 C14 N1 C3 C18 180.000 0.000 0
MMB CONST_11 N1 C3 O5 C15 0.000 0.000 0
MMB CONST_12 C3 O5 C15 C5 180.000 0.000 0
MMB var_13 O5 C15 C5 H51 121.144 20.000 1
MMB var_14 N1 C3 C18 C19 -0.058 20.000 1
MMB CONST_13 C3 C18 C17 C16 180.000 0.000 0
MMB CONST_14 C3 C18 C19 C20 180.000 0.000 0
MMB CONST_15 C18 C19 C20 C21 0.000 0.000 0
MMB CONST_16 C19 C20 C21 C16 0.000 0.000 0
MMB CONST_17 C20 C21 C16 C17 0.000 0.000 0
MMB CONST_18 C21 C16 C17 C18 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
MMB chir_01 C2 C1 C4 C6 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
MMB plan-1 C4 0.020
MMB plan-1 C2 0.020
MMB plan-1 C32 0.020
MMB plan-1 N4 0.020
MMB plan-1 O1 0.020
MMB plan-2 C6 0.020
MMB plan-2 C2 0.020
MMB plan-2 O2 0.020
MMB plan-2 O3 0.020
MMB plan-3 C7 0.020
MMB plan-3 C1 0.020
MMB plan-3 C8 0.020
MMB plan-3 C12 0.020
MMB plan-3 C9 0.020
MMB plan-3 C10 0.020
MMB plan-3 C11 0.020
MMB plan-3 H8 0.020
MMB plan-3 H9 0.020
MMB plan-3 O4 0.020
MMB plan-3 H11 0.020
MMB plan-3 H12 0.020
MMB plan-4 C14 0.020
MMB plan-4 C13 0.020
MMB plan-4 C15 0.020
MMB plan-4 N1 0.020
MMB plan-4 O5 0.020
MMB plan-4 C3 0.020
MMB plan-4 C5 0.020
MMB plan-4 C18 0.020
MMB plan-5 C16 0.020
MMB plan-5 C17 0.020
MMB plan-5 C21 0.020
MMB plan-5 H16 0.020
MMB plan-5 C18 0.020
MMB plan-5 C19 0.020
MMB plan-5 C20 0.020
MMB plan-5 H17 0.020
MMB plan-5 C3 0.020
MMB plan-5 H19 0.020
MMB plan-5 H20 0.020
MMB plan-5 H21 0.020
# ------------------------------------------------------
|
