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
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
|
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
MQQ MQQ 'N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHE' non-polymer 83 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MQQ
#
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
MQQ O21 O OS 0.000 0.000 0.000 0.000
MQQ S1 S ST 0.000 -0.559 1.236 -0.424
MQQ O11 O OS 0.000 -0.019 2.487 -0.020
MQQ C41 C CR6 0.000 -0.262 1.224 -2.160
MQQ C31 C CR16 0.000 -0.131 0.022 -2.831
MQQ H31 H H 0.000 -0.207 -0.912 -2.288
MQQ C21 C CR16 0.000 0.098 0.012 -4.194
MQQ H21 H H 0.000 0.193 -0.929 -4.720
MQQ C51 C CR16 0.000 -0.155 2.416 -2.852
MQQ H51 H H 0.000 -0.252 3.358 -2.326
MQQ C6 C CR16 0.000 0.078 2.407 -4.214
MQQ H6 H H 0.000 0.162 3.341 -4.756
MQQ C1 C CR16 0.000 0.204 1.205 -4.886
MQQ H1 H H 0.000 0.386 1.197 -5.954
MQQ CM C CH2 0.000 -2.370 1.224 -0.314
MQQ HM1 H H 0.000 -2.757 0.326 -0.800
MQQ HM2 H H 0.000 -2.770 2.108 -0.814
MQQ CT C CH2 0.000 -2.792 1.232 1.157
MQQ HT1 H H 0.000 -2.403 2.130 1.641
MQQ HT2 H H 0.000 -2.389 0.348 1.655
MQQ CA1 C CH1 0.000 -4.318 1.221 1.250
MQQ HA1 H H 0.000 -4.726 2.062 0.672
MQQ CB3 C CH2 0.000 -4.741 1.356 2.714
MQQ HB31 H H 0.000 -4.284 2.250 3.143
MQQ HB32 H H 0.000 -4.411 0.476 3.270
MQQ CB2 C CH2 0.000 -6.265 1.470 2.796
MQQ HB21 H H 0.000 -6.720 0.576 2.365
MQQ HB22 H H 0.000 -6.594 2.350 2.238
MQQ CG1 C CR6 0.000 -6.682 1.603 4.239
MQQ CDC C CR16 0.000 -6.963 0.473 4.983
MQQ HCD2 H H 0.000 -6.887 -0.507 4.529
MQQ CE2 C CR16 0.000 -7.341 0.594 6.307
MQQ HE2 H H 0.000 -7.555 -0.291 6.893
MQQ CZ1 C CR16 0.000 -7.446 1.845 6.884
MQQ HZ1 H H 0.000 -7.746 1.940 7.920
MQQ CE1 C CR16 0.000 -7.170 2.977 6.138
MQQ HE1 H H 0.000 -7.252 3.957 6.590
MQQ CDB C CR16 0.000 -6.788 2.855 4.814
MQQ HCD1 H H 0.000 -6.573 3.740 4.229
MQQ N2 N NH1 0.000 -4.832 -0.039 0.707
MQQ HN2 H H 0.000 -4.246 -0.862 0.699
MQQ C C C 0.000 -6.086 -0.101 0.216
MQQ O O O 0.000 -6.788 0.888 0.224
MQQ CA C CH1 0.000 -6.615 -1.399 -0.337
MQQ HA H H 0.000 -6.277 -2.232 0.295
MQQ N1 N NH1 0.000 -8.080 -1.361 -0.352
MQQ HN1 H H 0.000 -8.608 -2.043 0.173
MQQ C11 C C 0.000 -8.722 -0.415 -1.068
MQQ O1 O O 0.000 -8.090 0.345 -1.776
MQQ N3 N N 0.000 -10.064 -0.314 -0.999
MQQ C2 C CH2 0.000 -10.845 -1.130 -0.053
MQQ H21A H H 0.000 -10.181 -1.592 0.680
MQQ H22 H H 0.000 -11.390 -1.908 -0.591
MQQ C3 C CH2 0.000 -11.838 -0.210 0.664
MQQ H32 H H 0.000 -11.289 0.520 1.262
MQQ H31A H H 0.000 -12.478 -0.807 1.317
MQQ C4 C CH2 0.000 -10.806 0.621 -1.862
MQQ H41 H H 0.000 -11.344 0.069 -2.635
MQQ H42 H H 0.000 -10.114 1.323 -2.332
MQQ C5 C CH2 0.000 -11.803 1.390 -0.995
MQQ H52 H H 0.000 -12.414 2.033 -1.630
MQQ H51A H H 0.000 -11.258 2.003 -0.274
MQQ O6 O O2 0.000 -12.642 0.470 -0.299
MQQ CB C CH2 0.000 -6.096 -1.596 -1.762
MQQ HB1 H H 0.000 -5.005 -1.533 -1.763
MQQ HB2 H H 0.000 -6.504 -0.817 -2.409
MQQ CG C CH2 0.000 -6.530 -2.969 -2.277
MQQ HG1 H H 0.000 -7.620 -3.030 -2.275
MQQ HG2 H H 0.000 -6.121 -3.746 -1.628
MQQ SD S ST 0.000 -5.913 -3.205 -3.967
MQQ O2 O OS 0.000 -6.592 -2.368 -4.894
MQQ O3 O OS 0.000 -4.502 -3.368 -3.990
MQQ CE C CR6 0.000 -6.500 -4.812 -4.389
MQQ CD2 C CR16 0.000 -7.736 -4.960 -4.989
MQQ HD2 H H 0.000 -8.344 -4.089 -5.199
MQQ CX2 C CR16 0.000 -8.197 -6.220 -5.320
MQQ HX2 H H 0.000 -9.166 -6.336 -5.790
MQQ CZ C CR16 0.000 -7.421 -7.333 -5.052
MQQ HZ H H 0.000 -7.782 -8.320 -5.311
MQQ CX1 C CR16 0.000 -6.184 -7.184 -4.452
MQQ HX1 H H 0.000 -5.577 -8.055 -4.238
MQQ CD1 C CR16 0.000 -5.721 -5.923 -4.125
MQQ HD1 H H 0.000 -4.749 -5.806 -3.663
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
MQQ O21 n/a S1 START
MQQ S1 O21 CM .
MQQ O11 S1 . .
MQQ C41 S1 C51 .
MQQ C31 C41 C21 .
MQQ H31 C31 . .
MQQ C21 C31 H21 .
MQQ H21 C21 . .
MQQ C51 C41 C6 .
MQQ H51 C51 . .
MQQ C6 C51 C1 .
MQQ H6 C6 . .
MQQ C1 C6 H1 .
MQQ H1 C1 . .
MQQ CM S1 CT .
MQQ HM1 CM . .
MQQ HM2 CM . .
MQQ CT CM CA1 .
MQQ HT1 CT . .
MQQ HT2 CT . .
MQQ CA1 CT N2 .
MQQ HA1 CA1 . .
MQQ CB3 CA1 CB2 .
MQQ HB31 CB3 . .
MQQ HB32 CB3 . .
MQQ CB2 CB3 CG1 .
MQQ HB21 CB2 . .
MQQ HB22 CB2 . .
MQQ CG1 CB2 CDC .
MQQ CDC CG1 CE2 .
MQQ HCD2 CDC . .
MQQ CE2 CDC CZ1 .
MQQ HE2 CE2 . .
MQQ CZ1 CE2 CE1 .
MQQ HZ1 CZ1 . .
MQQ CE1 CZ1 CDB .
MQQ HE1 CE1 . .
MQQ CDB CE1 HCD1 .
MQQ HCD1 CDB . .
MQQ N2 CA1 C .
MQQ HN2 N2 . .
MQQ C N2 CA .
MQQ O C . .
MQQ CA C CB .
MQQ HA CA . .
MQQ N1 CA C11 .
MQQ HN1 N1 . .
MQQ C11 N1 N3 .
MQQ O1 C11 . .
MQQ N3 C11 C4 .
MQQ C2 N3 C3 .
MQQ H21A C2 . .
MQQ H22 C2 . .
MQQ C3 C2 H31A .
MQQ H32 C3 . .
MQQ H31A C3 . .
MQQ C4 N3 C5 .
MQQ H41 C4 . .
MQQ H42 C4 . .
MQQ C5 C4 O6 .
MQQ H52 C5 . .
MQQ H51A C5 . .
MQQ O6 C5 . .
MQQ CB CA CG .
MQQ HB1 CB . .
MQQ HB2 CB . .
MQQ CG CB SD .
MQQ HG1 CG . .
MQQ HG2 CG . .
MQQ SD CG CE .
MQQ O2 SD . .
MQQ O3 SD . .
MQQ CE SD CD2 .
MQQ CD2 CE CX2 .
MQQ HD2 CD2 . .
MQQ CX2 CD2 CZ .
MQQ HX2 CX2 . .
MQQ CZ CX2 CX1 .
MQQ HZ CZ . .
MQQ CX1 CZ CD1 .
MQQ HX1 CX1 . .
MQQ CD1 CX1 HD1 .
MQQ HD1 CD1 . END
MQQ O6 C3 . ADD
MQQ CE CD1 . ADD
MQQ CG1 CDB . ADD
MQQ C1 C21 . 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
MQQ C2 N3 single 1.455 0.020
MQQ C4 N3 single 1.455 0.020
MQQ N3 C11 single 1.330 0.020
MQQ O6 C3 single 1.426 0.020
MQQ O6 C5 single 1.426 0.020
MQQ C3 C2 single 1.524 0.020
MQQ H21A C2 single 1.092 0.020
MQQ H22 C2 single 1.092 0.020
MQQ H31A C3 single 1.092 0.020
MQQ H32 C3 single 1.092 0.020
MQQ C5 C4 single 1.524 0.020
MQQ H41 C4 single 1.092 0.020
MQQ H42 C4 single 1.092 0.020
MQQ H51A C5 single 1.092 0.020
MQQ H52 C5 single 1.092 0.020
MQQ O1 C11 double 1.220 0.020
MQQ C11 N1 single 1.330 0.020
MQQ N1 CA single 1.450 0.020
MQQ HN1 N1 single 1.010 0.020
MQQ CB CA single 1.524 0.020
MQQ CA C single 1.500 0.020
MQQ HA CA single 1.099 0.020
MQQ CG CB single 1.524 0.020
MQQ HB1 CB single 1.092 0.020
MQQ HB2 CB single 1.092 0.020
MQQ SD CG single 1.662 0.020
MQQ HG1 CG single 1.092 0.020
MQQ HG2 CG single 1.092 0.020
MQQ CE SD single 1.595 0.020
MQQ O2 SD double 1.436 0.020
MQQ O3 SD double 1.436 0.020
MQQ CE CD1 single 1.390 0.020
MQQ CD2 CE double 1.390 0.020
MQQ O C double 1.220 0.020
MQQ C N2 single 1.330 0.020
MQQ CD1 CX1 double 1.390 0.020
MQQ HD1 CD1 single 1.083 0.020
MQQ CX2 CD2 single 1.390 0.020
MQQ HD2 CD2 single 1.083 0.020
MQQ CX1 CZ single 1.390 0.020
MQQ HX1 CX1 single 1.083 0.020
MQQ CZ CX2 double 1.390 0.020
MQQ HX2 CX2 single 1.083 0.020
MQQ HZ CZ single 1.083 0.020
MQQ CT CM single 1.524 0.020
MQQ CM S1 single 1.662 0.020
MQQ HM1 CM single 1.092 0.020
MQQ HM2 CM single 1.092 0.020
MQQ N2 CA1 single 1.450 0.020
MQQ HN2 N2 single 1.010 0.020
MQQ CB3 CA1 single 1.524 0.020
MQQ CA1 CT single 1.524 0.020
MQQ HA1 CA1 single 1.099 0.020
MQQ CB2 CB3 single 1.524 0.020
MQQ HB31 CB3 single 1.092 0.020
MQQ HB32 CB3 single 1.092 0.020
MQQ CG1 CDB double 1.390 0.020
MQQ CDC CG1 single 1.390 0.020
MQQ CG1 CB2 single 1.511 0.020
MQQ CDB CE1 single 1.390 0.020
MQQ HCD1 CDB single 1.083 0.020
MQQ CE2 CDC double 1.390 0.020
MQQ HCD2 CDC single 1.083 0.020
MQQ CE1 CZ1 double 1.390 0.020
MQQ HE1 CE1 single 1.083 0.020
MQQ CZ1 CE2 single 1.390 0.020
MQQ HE2 CE2 single 1.083 0.020
MQQ HZ1 CZ1 single 1.083 0.020
MQQ HB21 CB2 single 1.092 0.020
MQQ HB22 CB2 single 1.092 0.020
MQQ HT1 CT single 1.092 0.020
MQQ HT2 CT single 1.092 0.020
MQQ C1 C21 single 1.390 0.020
MQQ C1 C6 double 1.390 0.020
MQQ H1 C1 single 1.083 0.020
MQQ C21 C31 double 1.390 0.020
MQQ H21 C21 single 1.083 0.020
MQQ C31 C41 single 1.390 0.020
MQQ H31 C31 single 1.083 0.020
MQQ C51 C41 double 1.390 0.020
MQQ C41 S1 single 1.595 0.020
MQQ C6 C51 single 1.390 0.020
MQQ H51 C51 single 1.083 0.020
MQQ H6 C6 single 1.083 0.020
MQQ O11 S1 double 1.436 0.020
MQQ S1 O21 double 1.436 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
MQQ O21 S1 O11 109.500 3.000
MQQ O21 S1 C41 109.500 3.000
MQQ O21 S1 CM 109.500 3.000
MQQ O11 S1 C41 109.500 3.000
MQQ O11 S1 CM 109.500 3.000
MQQ C41 S1 CM 109.500 3.000
MQQ S1 C41 C31 120.000 3.000
MQQ S1 C41 C51 120.000 3.000
MQQ C31 C41 C51 120.000 3.000
MQQ C41 C31 H31 120.000 3.000
MQQ C41 C31 C21 120.000 3.000
MQQ H31 C31 C21 120.000 3.000
MQQ C31 C21 H21 120.000 3.000
MQQ C31 C21 C1 120.000 3.000
MQQ H21 C21 C1 120.000 3.000
MQQ C41 C51 H51 120.000 3.000
MQQ C41 C51 C6 120.000 3.000
MQQ H51 C51 C6 120.000 3.000
MQQ C51 C6 H6 120.000 3.000
MQQ C51 C6 C1 120.000 3.000
MQQ H6 C6 C1 120.000 3.000
MQQ C6 C1 H1 120.000 3.000
MQQ C6 C1 C21 120.000 3.000
MQQ H1 C1 C21 120.000 3.000
MQQ S1 CM HM1 109.500 3.000
MQQ S1 CM HM2 109.500 3.000
MQQ S1 CM CT 109.500 3.000
MQQ HM1 CM HM2 107.900 3.000
MQQ HM1 CM CT 109.470 3.000
MQQ HM2 CM CT 109.470 3.000
MQQ CM CT HT1 109.470 3.000
MQQ CM CT HT2 109.470 3.000
MQQ CM CT CA1 111.000 3.000
MQQ HT1 CT HT2 107.900 3.000
MQQ HT1 CT CA1 109.470 3.000
MQQ HT2 CT CA1 109.470 3.000
MQQ CT CA1 HA1 108.340 3.000
MQQ CT CA1 CB3 109.470 3.000
MQQ CT CA1 N2 110.000 3.000
MQQ HA1 CA1 CB3 108.340 3.000
MQQ HA1 CA1 N2 108.550 3.000
MQQ CB3 CA1 N2 110.000 3.000
MQQ CA1 CB3 HB31 109.470 3.000
MQQ CA1 CB3 HB32 109.470 3.000
MQQ CA1 CB3 CB2 111.000 3.000
MQQ HB31 CB3 HB32 107.900 3.000
MQQ HB31 CB3 CB2 109.470 3.000
MQQ HB32 CB3 CB2 109.470 3.000
MQQ CB3 CB2 HB21 109.470 3.000
MQQ CB3 CB2 HB22 109.470 3.000
MQQ CB3 CB2 CG1 109.470 3.000
MQQ HB21 CB2 HB22 107.900 3.000
MQQ HB21 CB2 CG1 109.470 3.000
MQQ HB22 CB2 CG1 109.470 3.000
MQQ CB2 CG1 CDC 120.000 3.000
MQQ CB2 CG1 CDB 120.000 3.000
MQQ CDC CG1 CDB 120.000 3.000
MQQ CG1 CDC HCD2 120.000 3.000
MQQ CG1 CDC CE2 120.000 3.000
MQQ HCD2 CDC CE2 120.000 3.000
MQQ CDC CE2 HE2 120.000 3.000
MQQ CDC CE2 CZ1 120.000 3.000
MQQ HE2 CE2 CZ1 120.000 3.000
MQQ CE2 CZ1 HZ1 120.000 3.000
MQQ CE2 CZ1 CE1 120.000 3.000
MQQ HZ1 CZ1 CE1 120.000 3.000
MQQ CZ1 CE1 HE1 120.000 3.000
MQQ CZ1 CE1 CDB 120.000 3.000
MQQ HE1 CE1 CDB 120.000 3.000
MQQ CE1 CDB HCD1 120.000 3.000
MQQ CE1 CDB CG1 120.000 3.000
MQQ HCD1 CDB CG1 120.000 3.000
MQQ CA1 N2 HN2 118.500 3.000
MQQ CA1 N2 C 121.500 3.000
MQQ HN2 N2 C 120.000 3.000
MQQ N2 C O 123.000 3.000
MQQ N2 C CA 116.500 3.000
MQQ O C CA 120.500 3.000
MQQ C CA HA 108.810 3.000
MQQ C CA N1 111.600 3.000
MQQ C CA CB 109.470 3.000
MQQ HA CA N1 108.550 3.000
MQQ HA CA CB 108.340 3.000
MQQ N1 CA CB 110.000 3.000
MQQ CA N1 HN1 118.500 3.000
MQQ CA N1 C11 121.500 3.000
MQQ HN1 N1 C11 120.000 3.000
MQQ N1 C11 O1 123.000 3.000
MQQ N1 C11 N3 120.000 3.000
MQQ O1 C11 N3 123.000 3.000
MQQ C11 N3 C2 127.000 3.000
MQQ C11 N3 C4 127.000 3.000
MQQ C2 N3 C4 120.000 3.000
MQQ N3 C2 H21A 109.470 3.000
MQQ N3 C2 H22 109.470 3.000
MQQ N3 C2 C3 105.000 3.000
MQQ H21A C2 H22 107.900 3.000
MQQ H21A C2 C3 109.470 3.000
MQQ H22 C2 C3 109.470 3.000
MQQ C2 C3 H32 109.470 3.000
MQQ C2 C3 H31A 109.470 3.000
MQQ C2 C3 O6 109.470 3.000
MQQ H32 C3 H31A 107.900 3.000
MQQ H32 C3 O6 109.470 3.000
MQQ H31A C3 O6 109.470 3.000
MQQ N3 C4 H41 109.470 3.000
MQQ N3 C4 H42 109.470 3.000
MQQ N3 C4 C5 105.000 3.000
MQQ H41 C4 H42 107.900 3.000
MQQ H41 C4 C5 109.470 3.000
MQQ H42 C4 C5 109.470 3.000
MQQ C4 C5 H52 109.470 3.000
MQQ C4 C5 H51A 109.470 3.000
MQQ C4 C5 O6 109.470 3.000
MQQ H52 C5 H51A 107.900 3.000
MQQ H52 C5 O6 109.470 3.000
MQQ H51A C5 O6 109.470 3.000
MQQ C5 O6 C3 111.800 3.000
MQQ CA CB HB1 109.470 3.000
MQQ CA CB HB2 109.470 3.000
MQQ CA CB CG 111.000 3.000
MQQ HB1 CB HB2 107.900 3.000
MQQ HB1 CB CG 109.470 3.000
MQQ HB2 CB CG 109.470 3.000
MQQ CB CG HG1 109.470 3.000
MQQ CB CG HG2 109.470 3.000
MQQ CB CG SD 109.500 3.000
MQQ HG1 CG HG2 107.900 3.000
MQQ HG1 CG SD 109.500 3.000
MQQ HG2 CG SD 109.500 3.000
MQQ CG SD O2 109.500 3.000
MQQ CG SD O3 109.500 3.000
MQQ CG SD CE 109.500 3.000
MQQ O2 SD O3 109.500 3.000
MQQ O2 SD CE 109.500 3.000
MQQ O3 SD CE 109.500 3.000
MQQ SD CE CD2 120.000 3.000
MQQ SD CE CD1 120.000 3.000
MQQ CD2 CE CD1 120.000 3.000
MQQ CE CD2 HD2 120.000 3.000
MQQ CE CD2 CX2 120.000 3.000
MQQ HD2 CD2 CX2 120.000 3.000
MQQ CD2 CX2 HX2 120.000 3.000
MQQ CD2 CX2 CZ 120.000 3.000
MQQ HX2 CX2 CZ 120.000 3.000
MQQ CX2 CZ HZ 120.000 3.000
MQQ CX2 CZ CX1 120.000 3.000
MQQ HZ CZ CX1 120.000 3.000
MQQ CZ CX1 HX1 120.000 3.000
MQQ CZ CX1 CD1 120.000 3.000
MQQ HX1 CX1 CD1 120.000 3.000
MQQ CX1 CD1 HD1 120.000 3.000
MQQ CX1 CD1 CE 120.000 3.000
MQQ HD1 CD1 CE 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
MQQ var_1 O21 S1 C41 C51 -153.804 20.000 1
MQQ CONST_1 S1 C41 C31 C21 180.000 0.000 0
MQQ CONST_2 C41 C31 C21 C1 0.000 0.000 0
MQQ CONST_3 S1 C41 C51 C6 180.000 0.000 0
MQQ CONST_4 C41 C51 C6 C1 0.000 0.000 0
MQQ CONST_5 C51 C6 C1 C21 0.000 0.000 0
MQQ CONST_6 C6 C1 C21 C31 0.000 0.000 0
MQQ var_2 O21 S1 CM CT 70.224 20.000 1
MQQ var_3 S1 CM CT CA1 -179.958 20.000 3
MQQ var_4 CM CT CA1 N2 64.985 20.000 3
MQQ var_5 CT CA1 CB3 CB2 174.987 20.000 3
MQQ var_6 CA1 CB3 CB2 CG1 179.991 20.000 3
MQQ var_7 CB3 CB2 CG1 CDC -90.262 20.000 2
MQQ CONST_7 CB2 CG1 CDB CE1 180.000 0.000 0
MQQ CONST_8 CB2 CG1 CDC CE2 180.000 0.000 0
MQQ CONST_9 CG1 CDC CE2 CZ1 0.000 0.000 0
MQQ CONST_10 CDC CE2 CZ1 CE1 0.000 0.000 0
MQQ CONST_11 CE2 CZ1 CE1 CDB 0.000 0.000 0
MQQ CONST_12 CZ1 CE1 CDB CG1 0.000 0.000 0
MQQ var_8 CT CA1 N2 C -155.044 20.000 3
MQQ CONST_13 CA1 N2 C CA 180.000 0.000 0
MQQ var_9 N2 C CA CB -80.240 20.000 3
MQQ var_10 C CA N1 C11 60.043 20.000 3
MQQ CONST_14 CA N1 C11 N3 180.000 0.000 0
MQQ CONST_15 N1 C11 N3 C4 180.000 0.000 0
MQQ var_11 C11 N3 C2 C3 120.000 20.000 1
MQQ var_12 N3 C2 C3 O6 60.000 20.000 3
MQQ var_13 C11 N3 C4 C5 -120.000 20.000 1
MQQ var_14 N3 C4 C5 O6 -60.000 20.000 3
MQQ var_15 C4 C5 O6 C3 60.000 20.000 1
MQQ var_16 C5 O6 C3 C2 -60.000 20.000 1
MQQ var_17 C CA CB CG 174.977 20.000 3
MQQ var_18 CA CB CG SD -179.963 20.000 3
MQQ var_19 CB CG SD CE -179.972 20.000 1
MQQ var_20 CG SD CE CD2 89.977 20.000 1
MQQ CONST_16 SD CE CD1 CX1 180.000 0.000 0
MQQ CONST_17 SD CE CD2 CX2 180.000 0.000 0
MQQ CONST_18 CE CD2 CX2 CZ 0.000 0.000 0
MQQ CONST_19 CD2 CX2 CZ CX1 0.000 0.000 0
MQQ CONST_20 CX2 CZ CX1 CD1 0.000 0.000 0
MQQ CONST_21 CZ CX1 CD1 CE 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
MQQ chir_01 CA N1 CB C negativ
MQQ chir_02 SD CG CE O2 negativ
MQQ chir_03 CA1 N2 CB3 CT negativ
MQQ chir_04 S1 CM C41 O11 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
MQQ plan-1 N3 0.020
MQQ plan-1 C2 0.020
MQQ plan-1 C4 0.020
MQQ plan-1 C11 0.020
MQQ plan-2 C11 0.020
MQQ plan-2 N3 0.020
MQQ plan-2 O1 0.020
MQQ plan-2 N1 0.020
MQQ plan-2 HN1 0.020
MQQ plan-3 N1 0.020
MQQ plan-3 C11 0.020
MQQ plan-3 CA 0.020
MQQ plan-3 HN1 0.020
MQQ plan-4 CE 0.020
MQQ plan-4 SD 0.020
MQQ plan-4 CD1 0.020
MQQ plan-4 CD2 0.020
MQQ plan-4 CX1 0.020
MQQ plan-4 CX2 0.020
MQQ plan-4 CZ 0.020
MQQ plan-4 HD1 0.020
MQQ plan-4 HD2 0.020
MQQ plan-4 HX1 0.020
MQQ plan-4 HX2 0.020
MQQ plan-4 HZ 0.020
MQQ plan-5 C 0.020
MQQ plan-5 CA 0.020
MQQ plan-5 O 0.020
MQQ plan-5 N2 0.020
MQQ plan-5 HN2 0.020
MQQ plan-6 N2 0.020
MQQ plan-6 C 0.020
MQQ plan-6 CA1 0.020
MQQ plan-6 HN2 0.020
MQQ plan-7 CG1 0.020
MQQ plan-7 CDB 0.020
MQQ plan-7 CDC 0.020
MQQ plan-7 CB2 0.020
MQQ plan-7 CE1 0.020
MQQ plan-7 CE2 0.020
MQQ plan-7 CZ1 0.020
MQQ plan-7 HCD1 0.020
MQQ plan-7 HCD2 0.020
MQQ plan-7 HE1 0.020
MQQ plan-7 HE2 0.020
MQQ plan-7 HZ1 0.020
MQQ plan-8 C1 0.020
MQQ plan-8 C21 0.020
MQQ plan-8 C6 0.020
MQQ plan-8 H1 0.020
MQQ plan-8 C31 0.020
MQQ plan-8 C41 0.020
MQQ plan-8 C51 0.020
MQQ plan-8 H21 0.020
MQQ plan-8 H31 0.020
MQQ plan-8 S1 0.020
MQQ plan-8 H51 0.020
MQQ plan-8 H6 0.020
# ------------------------------------------------------
|
