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
|
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
MBQ MBQ '2-HYDROXY-5-({1-[(4-METHYLPHENOXY)ME' peptide 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBQ
#
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
MBQ N N NH2 0.000 0.000 0.000 0.000
MBQ HN1 H H 0.000 0.523 -0.794 -0.337
MBQ HN2 H H 0.000 0.470 0.868 0.209
MBQ CA C CH1 0.000 -1.425 -0.106 0.184
MBQ HA H H 0.000 -1.636 -0.030 1.260
MBQ CB C CH2 0.000 -2.159 1.046 -0.528
MBQ HB2 H H 0.000 -2.239 0.778 -1.584
MBQ HB3 H H 0.000 -1.540 1.940 -0.426
MBQ CQ1 C CR6 0.000 -3.521 1.317 0.022
MBQ CQ6 C CR16 0.000 -4.620 0.649 -0.517
MBQ HQ6 H H 0.000 -4.477 -0.057 -1.326
MBQ CQ5 C CR6 0.000 -5.909 0.883 -0.020
MBQ CQ4 C CR6 0.000 -6.077 1.801 1.028
MBQ OQ4 O OH1 0.000 -7.318 2.050 1.532
MBQ HQ4 H H 0.000 -7.499 2.999 1.490
MBQ CQ3 C CR16 0.000 -4.978 2.469 1.567
MBQ HQ3 H H 0.000 -5.117 3.176 2.376
MBQ CQ2 C CR6 0.000 -3.700 2.227 1.064
MBQ OQ2 O OH1 0.000 -2.637 2.889 1.601
MBQ HQ2 H H 0.000 -2.872 3.817 1.741
MBQ NQ5 N NH1 0.000 -7.002 0.207 -0.570
MBQ HNQ5 H H 0.000 -7.773 0.030 0.059
MBQ CAD C C 0.000 -7.161 -0.245 -1.851
MBQ CAC C C1 0.000 -6.629 0.296 -2.962
MBQ HAC H H 0.000 -6.000 1.164 -2.854
MBQ CAB C C1 0.000 -6.859 -0.234 -4.324
MBQ HAB H H 0.000 -7.486 -1.100 -4.451
MBQ OAA O O 0.000 -6.355 0.290 -5.312
MBQ CAE C CH2 0.000 -8.046 -1.463 -1.989
MBQ HAE1 H H 0.000 -7.478 -2.274 -2.449
MBQ HAE2 H H 0.000 -8.905 -1.219 -2.618
MBQ OAF O O2 0.000 -8.498 -1.868 -0.703
MBQ CAG C CR6 0.000 -8.797 -3.196 -0.544
MBQ CAH C CR16 0.000 -8.632 -3.793 0.701
MBQ HAH H H 0.000 -8.271 -3.212 1.540
MBQ CAI C CR16 0.000 -8.934 -5.145 0.862
MBQ HAI H H 0.000 -8.809 -5.616 1.829
MBQ CAJ C CR6 0.000 -9.399 -5.891 -0.221
MBQ CAK C CH3 0.000 -9.721 -7.337 -0.048
MBQ HAK1 H H 0.000 -10.768 -7.452 0.050
MBQ HAK2 H H 0.000 -9.382 -7.874 -0.894
MBQ HAK3 H H 0.000 -9.240 -7.701 0.821
MBQ CAL C CR16 0.000 -9.561 -5.284 -1.466
MBQ HAL H H 0.000 -9.922 -5.863 -2.308
MBQ CAM C CR16 0.000 -9.259 -3.932 -1.629
MBQ HAM H H 0.000 -9.385 -3.459 -2.594
MBQ C C C 0.000 -1.943 -1.451 -0.303
MBQ OXT O OC -0.500 -2.892 -1.923 0.363
MBQ O O OC -0.500 -1.459 -2.050 -1.289
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
MBQ N n/a CA START
MBQ HN1 N . .
MBQ HN2 N . .
MBQ CA N C .
MBQ HA CA . .
MBQ CB CA CQ1 .
MBQ HB2 CB . .
MBQ HB3 CB . .
MBQ CQ1 CB CQ6 .
MBQ CQ6 CQ1 CQ5 .
MBQ HQ6 CQ6 . .
MBQ CQ5 CQ6 NQ5 .
MBQ CQ4 CQ5 CQ3 .
MBQ OQ4 CQ4 HQ4 .
MBQ HQ4 OQ4 . .
MBQ CQ3 CQ4 CQ2 .
MBQ HQ3 CQ3 . .
MBQ CQ2 CQ3 OQ2 .
MBQ OQ2 CQ2 HQ2 .
MBQ HQ2 OQ2 . .
MBQ NQ5 CQ5 CAD .
MBQ HNQ5 NQ5 . .
MBQ CAD NQ5 CAE .
MBQ CAC CAD CAB .
MBQ HAC CAC . .
MBQ CAB CAC OAA .
MBQ HAB CAB . .
MBQ OAA CAB . .
MBQ CAE CAD OAF .
MBQ HAE1 CAE . .
MBQ HAE2 CAE . .
MBQ OAF CAE CAG .
MBQ CAG OAF CAH .
MBQ CAH CAG CAI .
MBQ HAH CAH . .
MBQ CAI CAH CAJ .
MBQ HAI CAI . .
MBQ CAJ CAI CAL .
MBQ CAK CAJ HAK3 .
MBQ HAK1 CAK . .
MBQ HAK2 CAK . .
MBQ HAK3 CAK . .
MBQ CAL CAJ CAM .
MBQ HAL CAL . .
MBQ CAM CAL HAM .
MBQ HAM CAM . .
MBQ C CA . END
MBQ OXT C . .
MBQ O C . .
MBQ CQ1 CQ2 . ADD
MBQ CAG CAM . 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
MBQ CA N single 1.450 0.020
MBQ CB CA single 1.524 0.020
MBQ C CA single 1.500 0.020
MBQ HA CA single 1.099 0.020
MBQ CQ1 CB single 1.511 0.020
MBQ HB2 CB single 1.092 0.020
MBQ HB3 CB single 1.092 0.020
MBQ CQ1 CQ2 double 1.487 0.020
MBQ CQ6 CQ1 single 1.390 0.020
MBQ OQ2 CQ2 single 1.362 0.020
MBQ CQ2 CQ3 single 1.390 0.020
MBQ HQ2 OQ2 single 0.967 0.020
MBQ CQ3 CQ4 double 1.390 0.020
MBQ HQ3 CQ3 single 1.083 0.020
MBQ OQ4 CQ4 single 1.362 0.020
MBQ CQ4 CQ5 single 1.487 0.020
MBQ HQ4 OQ4 single 0.967 0.020
MBQ CQ5 CQ6 double 1.390 0.020
MBQ NQ5 CQ5 single 1.350 0.020
MBQ HQ6 CQ6 single 1.083 0.020
MBQ CAD NQ5 single 1.330 0.020
MBQ CAC CAD double 1.340 0.020
MBQ CAE CAD single 1.510 0.020
MBQ CAB CAC single 1.460 0.020
MBQ HAC CAC single 1.077 0.020
MBQ OAA CAB double 1.220 0.020
MBQ HAB CAB single 1.077 0.020
MBQ OAF CAE single 1.426 0.020
MBQ HAE1 CAE single 1.092 0.020
MBQ HAE2 CAE single 1.092 0.020
MBQ CAG OAF single 1.370 0.020
MBQ CAG CAM double 1.390 0.020
MBQ CAH CAG single 1.390 0.020
MBQ CAM CAL single 1.390 0.020
MBQ HAM CAM single 1.083 0.020
MBQ CAL CAJ double 1.390 0.020
MBQ HAL CAL single 1.083 0.020
MBQ CAK CAJ single 1.506 0.020
MBQ CAJ CAI single 1.390 0.020
MBQ HAK3 CAK single 1.059 0.020
MBQ HAK2 CAK single 1.059 0.020
MBQ HAK1 CAK single 1.059 0.020
MBQ CAI CAH double 1.390 0.020
MBQ HAI CAI single 1.083 0.020
MBQ HAH CAH single 1.083 0.020
MBQ OXT C deloc 1.250 0.020
MBQ O C deloc 1.250 0.020
MBQ HN1 N single 1.010 0.020
MBQ HN2 N single 1.010 0.020
MBQ HNQ5 NQ5 single 1.010 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
MBQ HN1 N HN2 120.000 3.000
MBQ HN1 N CA 120.000 3.000
MBQ HN2 N CA 120.000 3.000
MBQ N CA HA 109.470 3.000
MBQ N CA CB 109.470 3.000
MBQ N CA C 109.470 3.000
MBQ HA CA CB 108.340 3.000
MBQ HA CA C 108.810 3.000
MBQ CB CA C 109.470 3.000
MBQ CA CB HB2 109.470 3.000
MBQ CA CB HB3 109.470 3.000
MBQ CA CB CQ1 109.470 3.000
MBQ HB2 CB HB3 107.900 3.000
MBQ HB2 CB CQ1 109.470 3.000
MBQ HB3 CB CQ1 109.470 3.000
MBQ CB CQ1 CQ6 120.000 3.000
MBQ CB CQ1 CQ2 120.000 3.000
MBQ CQ6 CQ1 CQ2 120.000 3.000
MBQ CQ1 CQ6 HQ6 120.000 3.000
MBQ CQ1 CQ6 CQ5 120.000 3.000
MBQ HQ6 CQ6 CQ5 120.000 3.000
MBQ CQ6 CQ5 CQ4 120.000 3.000
MBQ CQ6 CQ5 NQ5 120.000 3.000
MBQ CQ4 CQ5 NQ5 120.000 3.000
MBQ CQ5 CQ4 OQ4 120.000 3.000
MBQ CQ5 CQ4 CQ3 120.000 3.000
MBQ OQ4 CQ4 CQ3 120.000 3.000
MBQ CQ4 OQ4 HQ4 109.470 3.000
MBQ CQ4 CQ3 HQ3 120.000 3.000
MBQ CQ4 CQ3 CQ2 120.000 3.000
MBQ HQ3 CQ3 CQ2 120.000 3.000
MBQ CQ3 CQ2 OQ2 120.000 3.000
MBQ CQ3 CQ2 CQ1 120.000 3.000
MBQ OQ2 CQ2 CQ1 120.000 3.000
MBQ CQ2 OQ2 HQ2 109.470 3.000
MBQ CQ5 NQ5 HNQ5 120.000 3.000
MBQ CQ5 NQ5 CAD 120.000 3.000
MBQ HNQ5 NQ5 CAD 120.000 3.000
MBQ NQ5 CAD CAC 120.000 3.000
MBQ NQ5 CAD CAE 116.500 3.000
MBQ CAC CAD CAE 120.000 3.000
MBQ CAD CAC HAC 120.000 3.000
MBQ CAD CAC CAB 120.000 3.000
MBQ HAC CAC CAB 120.000 3.000
MBQ CAC CAB HAB 120.000 3.000
MBQ CAC CAB OAA 120.000 3.000
MBQ HAB CAB OAA 123.000 3.000
MBQ CAD CAE HAE1 109.470 3.000
MBQ CAD CAE HAE2 109.470 3.000
MBQ CAD CAE OAF 109.470 3.000
MBQ HAE1 CAE HAE2 107.900 3.000
MBQ HAE1 CAE OAF 109.470 3.000
MBQ HAE2 CAE OAF 109.470 3.000
MBQ CAE OAF CAG 120.000 3.000
MBQ OAF CAG CAH 120.000 3.000
MBQ OAF CAG CAM 120.000 3.000
MBQ CAH CAG CAM 120.000 3.000
MBQ CAG CAH HAH 120.000 3.000
MBQ CAG CAH CAI 120.000 3.000
MBQ HAH CAH CAI 120.000 3.000
MBQ CAH CAI HAI 120.000 3.000
MBQ CAH CAI CAJ 120.000 3.000
MBQ HAI CAI CAJ 120.000 3.000
MBQ CAI CAJ CAK 120.000 3.000
MBQ CAI CAJ CAL 120.000 3.000
MBQ CAK CAJ CAL 120.000 3.000
MBQ CAJ CAK HAK1 109.470 3.000
MBQ CAJ CAK HAK2 109.470 3.000
MBQ CAJ CAK HAK3 109.470 3.000
MBQ HAK1 CAK HAK2 109.470 3.000
MBQ HAK1 CAK HAK3 109.470 3.000
MBQ HAK2 CAK HAK3 109.470 3.000
MBQ CAJ CAL HAL 120.000 3.000
MBQ CAJ CAL CAM 120.000 3.000
MBQ HAL CAL CAM 120.000 3.000
MBQ CAL CAM HAM 120.000 3.000
MBQ CAL CAM CAG 120.000 3.000
MBQ HAM CAM CAG 120.000 3.000
MBQ CA C OXT 118.500 3.000
MBQ CA C O 118.500 3.000
MBQ OXT C O 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
MBQ var_1 HN2 N CA C 175.000 20.000 1
MBQ var_2 N CA CB CQ1 -157.807 20.000 3
MBQ var_3 CA CB CQ1 CQ6 -90.000 20.000 2
MBQ CONST_1 CB CQ1 CQ2 CQ3 180.000 0.000 0
MBQ CONST_2 CB CQ1 CQ6 CQ5 180.000 0.000 0
MBQ CONST_3 CQ1 CQ6 CQ5 NQ5 180.000 0.000 0
MBQ CONST_4 CQ6 CQ5 CQ4 CQ3 0.000 0.000 0
MBQ var_4 CQ5 CQ4 OQ4 HQ4 -124.729 20.000 1
MBQ CONST_5 CQ5 CQ4 CQ3 CQ2 0.000 0.000 0
MBQ CONST_6 CQ4 CQ3 CQ2 OQ2 180.000 0.000 0
MBQ var_5 CQ3 CQ2 OQ2 HQ2 -42.784 20.000 1
MBQ var_6 CQ6 CQ5 NQ5 CAD -29.991 20.000 1
MBQ CONST_7 CQ5 NQ5 CAD CAE 180.000 0.000 0
MBQ CONST_8 NQ5 CAD CAC CAB -179.010 0.000 0
MBQ var_7 CAD CAC CAB OAA -179.969 20.000 1
MBQ var_8 NQ5 CAD CAE OAF -0.903 20.000 3
MBQ var_9 CAD CAE OAF CAG -152.648 20.000 1
MBQ var_10 CAE OAF CAG CAH 149.942 20.000 1
MBQ CONST_9 OAF CAG CAM CAL 180.000 0.000 0
MBQ CONST_10 OAF CAG CAH CAI 180.000 0.000 0
MBQ CONST_11 CAG CAH CAI CAJ 0.000 0.000 0
MBQ CONST_12 CAH CAI CAJ CAL 0.000 0.000 0
MBQ var_11 CAI CAJ CAK HAK3 -19.383 20.000 1
MBQ CONST_13 CAI CAJ CAL CAM 0.000 0.000 0
MBQ CONST_14 CAJ CAL CAM CAG 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
MBQ chir_01 CA N CB C 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
MBQ plan-1 N 0.020
MBQ plan-1 CA 0.020
MBQ plan-1 HN1 0.020
MBQ plan-1 HN2 0.020
MBQ plan-2 CQ1 0.020
MBQ plan-2 CB 0.020
MBQ plan-2 CQ2 0.020
MBQ plan-2 CQ6 0.020
MBQ plan-2 CQ3 0.020
MBQ plan-2 CQ4 0.020
MBQ plan-2 CQ5 0.020
MBQ plan-2 OQ2 0.020
MBQ plan-2 HQ3 0.020
MBQ plan-2 OQ4 0.020
MBQ plan-2 NQ5 0.020
MBQ plan-2 HQ6 0.020
MBQ plan-2 HNQ5 0.020
MBQ plan-3 NQ5 0.020
MBQ plan-3 CQ5 0.020
MBQ plan-3 CAD 0.020
MBQ plan-3 HNQ5 0.020
MBQ plan-4 CAD 0.020
MBQ plan-4 NQ5 0.020
MBQ plan-4 CAC 0.020
MBQ plan-4 CAE 0.020
MBQ plan-4 CAB 0.020
MBQ plan-4 HAC 0.020
MBQ plan-4 HNQ5 0.020
MBQ plan-4 HAB 0.020
MBQ plan-5 CAB 0.020
MBQ plan-5 CAC 0.020
MBQ plan-5 OAA 0.020
MBQ plan-5 HAB 0.020
MBQ plan-5 HAC 0.020
MBQ plan-6 CAG 0.020
MBQ plan-6 OAF 0.020
MBQ plan-6 CAM 0.020
MBQ plan-6 CAH 0.020
MBQ plan-6 CAL 0.020
MBQ plan-6 CAJ 0.020
MBQ plan-6 CAI 0.020
MBQ plan-6 HAM 0.020
MBQ plan-6 HAL 0.020
MBQ plan-6 CAK 0.020
MBQ plan-6 HAI 0.020
MBQ plan-6 HAH 0.020
MBQ plan-7 C 0.020
MBQ plan-7 CA 0.020
MBQ plan-7 OXT 0.020
MBQ plan-7 O 0.020
# ------------------------------------------------------
|
