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
|
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
UMQ UMQ 'UNDECYL-MALTOSIDE ' non-polymer 78 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UMQ
#
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
UMQ "O2'" O OH1 0.000 0.000 0.000 0.000
UMQ "HO2'" H H 0.000 0.069 -0.386 0.883
UMQ "C2'" C CH1 0.000 -1.257 -0.357 -0.577
UMQ "H2'1" H H 0.000 -1.334 -1.451 -0.645
UMQ "C3'" C CH1 0.000 -1.369 0.254 -1.978
UMQ "H3'1" H H 0.000 -1.188 1.337 -1.924
UMQ "O3'" O OH1 0.000 -0.410 -0.350 -2.847
UMQ "HO3'" H H 0.000 0.480 -0.185 -2.507
UMQ "C4'" C CH1 0.000 -2.783 -0.005 -2.514
UMQ "H4'1" H H 0.000 -2.926 -1.084 -2.667
UMQ O1 O O2 0.000 -2.959 0.680 -3.755
UMQ C1 C CH1 0.000 -2.455 -0.180 -4.778
UMQ H11 H H 0.000 -1.490 -0.599 -4.460
UMQ O5 O O2 0.000 -3.380 -1.241 -5.004
UMQ C5 C CH1 0.000 -4.659 -0.654 -5.239
UMQ H51 H H 0.000 -4.898 0.040 -4.421
UMQ C6 C CH2 0.000 -5.720 -1.756 -5.298
UMQ H61 H H 0.000 -5.483 -2.446 -6.110
UMQ H62 H H 0.000 -6.700 -1.307 -5.478
UMQ O6 O OH1 0.000 -5.740 -2.465 -4.058
UMQ HO61 H H 0.000 -6.411 -3.160 -4.096
UMQ C4 C CH1 0.000 -4.644 0.108 -6.565
UMQ H41 H H 0.000 -4.383 -0.580 -7.382
UMQ O4 O OH1 0.000 -5.936 0.669 -6.808
UMQ HO41 H H 0.000 -5.925 1.150 -7.647
UMQ C3 C CH1 0.000 -3.602 1.229 -6.485
UMQ H31 H H 0.000 -3.917 1.973 -5.741
UMQ O3 O OH1 0.000 -3.471 1.855 -7.763
UMQ HO31 H H 0.000 -2.814 2.561 -7.709
UMQ C2 C CH1 0.000 -2.261 0.620 -6.067
UMQ H21 H H 0.000 -1.895 -0.045 -6.861
UMQ O2 O OH1 0.000 -1.311 1.664 -5.843
UMQ HO21 H H 0.000 -0.465 1.278 -5.579
UMQ "C5'" C CH1 0.000 -3.803 0.507 -1.496
UMQ "H5'1" H H 0.000 -3.643 1.581 -1.327
UMQ "C6'" C CH2 0.000 -5.216 0.281 -2.036
UMQ "H6'1" H H 0.000 -5.397 -0.791 -2.144
UMQ "H6'2" H H 0.000 -5.314 0.765 -3.010
UMQ "O6'" O OH1 0.000 -6.168 0.837 -1.128
UMQ "HO6'" H H 0.000 -7.061 0.695 -1.470
UMQ "O5'" O O2 0.000 -3.650 -0.193 -0.263
UMQ "C1'" C CH1 0.000 -2.393 0.184 0.295
UMQ "H1'1" H H 0.000 -2.328 1.280 0.341
UMQ "O1'" O O2 0.000 -2.277 -0.355 1.613
UMQ CA C CH2 0.000 -3.356 0.185 2.376
UMQ HA1 H H 0.000 -4.305 -0.105 1.919
UMQ HA2 H H 0.000 -3.280 1.275 2.393
UMQ CB C CH2 0.000 -3.291 -0.354 3.806
UMQ HB1 H H 0.000 -2.341 -0.064 4.260
UMQ HB2 H H 0.000 -3.366 -1.443 3.787
UMQ CC C CH2 0.000 -4.447 0.224 4.623
UMQ HC1 H H 0.000 -5.396 -0.066 4.167
UMQ HC2 H H 0.000 -4.371 1.314 4.640
UMQ CD C CH2 0.000 -4.381 -0.315 6.054
UMQ HD1 H H 0.000 -3.431 -0.024 6.508
UMQ HD2 H H 0.000 -4.456 -1.404 6.035
UMQ CF C CH2 0.000 -5.536 0.263 6.872
UMQ HF1 H H 0.000 -6.485 -0.027 6.414
UMQ HF2 H H 0.000 -5.459 1.353 6.888
UMQ CG C CH2 0.000 -5.472 -0.275 8.301
UMQ HG1 H H 0.000 -4.522 0.015 8.755
UMQ HG2 H H 0.000 -5.547 -1.364 8.282
UMQ CH C CH2 0.000 -6.627 0.303 9.120
UMQ HH1 H H 0.000 -7.576 0.013 8.663
UMQ HH2 H H 0.000 -6.551 1.393 9.136
UMQ CI C CH2 0.000 -6.561 -0.236 10.549
UMQ HI1 H H 0.000 -5.611 0.055 11.004
UMQ HI2 H H 0.000 -6.636 -1.325 10.531
UMQ CJ C CH2 0.000 -7.717 0.342 11.367
UMQ HJ1 H H 0.000 -8.666 0.052 10.911
UMQ HJ2 H H 0.000 -7.641 1.432 11.383
UMQ CK C CH2 0.000 -7.651 -0.197 12.797
UMQ HK1 H H 0.000 -6.701 0.094 13.251
UMQ HK2 H H 0.000 -7.726 -1.286 12.778
UMQ CL C CH3 0.000 -8.807 0.381 13.615
UMQ HL3 H H 0.000 -8.736 1.439 13.636
UMQ HL2 H H 0.000 -9.731 0.101 13.176
UMQ HL1 H H 0.000 -8.764 0.008 14.607
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
UMQ "O2'" n/a "C2'" START
UMQ "HO2'" "O2'" . .
UMQ "C2'" "O2'" "C3'" .
UMQ "H2'1" "C2'" . .
UMQ "C3'" "C2'" "C4'" .
UMQ "H3'1" "C3'" . .
UMQ "O3'" "C3'" "HO3'" .
UMQ "HO3'" "O3'" . .
UMQ "C4'" "C3'" "C5'" .
UMQ "H4'1" "C4'" . .
UMQ O1 "C4'" C1 .
UMQ C1 O1 O5 .
UMQ H11 C1 . .
UMQ O5 C1 C5 .
UMQ C5 O5 C4 .
UMQ H51 C5 . .
UMQ C6 C5 O6 .
UMQ H61 C6 . .
UMQ H62 C6 . .
UMQ O6 C6 HO61 .
UMQ HO61 O6 . .
UMQ C4 C5 C3 .
UMQ H41 C4 . .
UMQ O4 C4 HO41 .
UMQ HO41 O4 . .
UMQ C3 C4 C2 .
UMQ H31 C3 . .
UMQ O3 C3 HO31 .
UMQ HO31 O3 . .
UMQ C2 C3 O2 .
UMQ H21 C2 . .
UMQ O2 C2 HO21 .
UMQ HO21 O2 . .
UMQ "C5'" "C4'" "O5'" .
UMQ "H5'1" "C5'" . .
UMQ "C6'" "C5'" "O6'" .
UMQ "H6'1" "C6'" . .
UMQ "H6'2" "C6'" . .
UMQ "O6'" "C6'" "HO6'" .
UMQ "HO6'" "O6'" . .
UMQ "O5'" "C5'" "C1'" .
UMQ "C1'" "O5'" "O1'" .
UMQ "H1'1" "C1'" . .
UMQ "O1'" "C1'" CA .
UMQ CA "O1'" CB .
UMQ HA1 CA . .
UMQ HA2 CA . .
UMQ CB CA CC .
UMQ HB1 CB . .
UMQ HB2 CB . .
UMQ CC CB CD .
UMQ HC1 CC . .
UMQ HC2 CC . .
UMQ CD CC CF .
UMQ HD1 CD . .
UMQ HD2 CD . .
UMQ CF CD CG .
UMQ HF1 CF . .
UMQ HF2 CF . .
UMQ CG CF CH .
UMQ HG1 CG . .
UMQ HG2 CG . .
UMQ CH CG CI .
UMQ HH1 CH . .
UMQ HH2 CH . .
UMQ CI CH CJ .
UMQ HI1 CI . .
UMQ HI2 CI . .
UMQ CJ CI CK .
UMQ HJ1 CJ . .
UMQ HJ2 CJ . .
UMQ CK CJ CL .
UMQ HK1 CK . .
UMQ HK2 CK . .
UMQ CL CK HL1 .
UMQ HL3 CL . .
UMQ HL2 CL . .
UMQ HL1 CL . END
UMQ C2 C1 . ADD
UMQ "C1'" "C2'" . 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
UMQ O2 C2 single 1.432 0.020
UMQ C2 C1 single 1.524 0.020
UMQ C2 C3 single 1.524 0.020
UMQ H21 C2 single 1.099 0.020
UMQ C4 C5 single 1.524 0.020
UMQ O4 C4 single 1.432 0.020
UMQ C3 C4 single 1.524 0.020
UMQ H41 C4 single 1.099 0.020
UMQ C6 C5 single 1.524 0.020
UMQ C5 O5 single 1.426 0.020
UMQ H51 C5 single 1.099 0.020
UMQ O6 C6 single 1.432 0.020
UMQ H61 C6 single 1.092 0.020
UMQ H62 C6 single 1.092 0.020
UMQ HO21 O2 single 0.967 0.020
UMQ HO41 O4 single 0.967 0.020
UMQ C1 O1 single 1.426 0.020
UMQ O5 C1 single 1.426 0.020
UMQ H11 C1 single 1.099 0.020
UMQ O3 C3 single 1.432 0.020
UMQ H31 C3 single 1.099 0.020
UMQ O1 "C4'" single 1.426 0.020
UMQ HO31 O3 single 0.967 0.020
UMQ HO61 O6 single 0.967 0.020
UMQ "C1'" "C2'" single 1.524 0.020
UMQ "O1'" "C1'" single 1.426 0.020
UMQ "C1'" "O5'" single 1.426 0.020
UMQ "H1'1" "C1'" single 1.099 0.020
UMQ "C3'" "C2'" single 1.524 0.020
UMQ "C2'" "O2'" single 1.432 0.020
UMQ "H2'1" "C2'" single 1.099 0.020
UMQ "C4'" "C3'" single 1.524 0.020
UMQ "O3'" "C3'" single 1.432 0.020
UMQ "H3'1" "C3'" single 1.099 0.020
UMQ "C5'" "C4'" single 1.524 0.020
UMQ "H4'1" "C4'" single 1.099 0.020
UMQ "C6'" "C5'" single 1.524 0.020
UMQ "O5'" "C5'" single 1.426 0.020
UMQ "H5'1" "C5'" single 1.099 0.020
UMQ "O6'" "C6'" single 1.432 0.020
UMQ "H6'1" "C6'" single 1.092 0.020
UMQ "H6'2" "C6'" single 1.092 0.020
UMQ CA "O1'" single 1.426 0.020
UMQ "HO3'" "O3'" single 0.967 0.020
UMQ "HO6'" "O6'" single 0.967 0.020
UMQ "HO2'" "O2'" single 0.967 0.020
UMQ CB CA single 1.524 0.020
UMQ HA1 CA single 1.092 0.020
UMQ HA2 CA single 1.092 0.020
UMQ CC CB single 1.524 0.020
UMQ HB1 CB single 1.092 0.020
UMQ HB2 CB single 1.092 0.020
UMQ CD CC single 1.524 0.020
UMQ HC1 CC single 1.092 0.020
UMQ HC2 CC single 1.092 0.020
UMQ CF CD single 1.524 0.020
UMQ HD1 CD single 1.092 0.020
UMQ HD2 CD single 1.092 0.020
UMQ CG CF single 1.524 0.020
UMQ HF1 CF single 1.092 0.020
UMQ HF2 CF single 1.092 0.020
UMQ CH CG single 1.524 0.020
UMQ HG1 CG single 1.092 0.020
UMQ HG2 CG single 1.092 0.020
UMQ CI CH single 1.524 0.020
UMQ HH1 CH single 1.092 0.020
UMQ HH2 CH single 1.092 0.020
UMQ CJ CI single 1.524 0.020
UMQ HI1 CI single 1.092 0.020
UMQ HI2 CI single 1.092 0.020
UMQ CK CJ single 1.524 0.020
UMQ HJ1 CJ single 1.092 0.020
UMQ HJ2 CJ single 1.092 0.020
UMQ CL CK single 1.513 0.020
UMQ HK1 CK single 1.092 0.020
UMQ HK2 CK single 1.092 0.020
UMQ HL1 CL single 1.059 0.020
UMQ HL2 CL single 1.059 0.020
UMQ HL3 CL 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
UMQ "HO2'" "O2'" "C2'" 109.470 3.000
UMQ "O2'" "C2'" "H2'1" 109.470 3.000
UMQ "O2'" "C2'" "C3'" 109.470 3.000
UMQ "O2'" "C2'" "C1'" 109.470 3.000
UMQ "H2'1" "C2'" "C3'" 108.340 3.000
UMQ "H2'1" "C2'" "C1'" 108.340 3.000
UMQ "C3'" "C2'" "C1'" 111.000 3.000
UMQ "C2'" "C3'" "H3'1" 108.340 3.000
UMQ "C2'" "C3'" "O3'" 109.470 3.000
UMQ "C2'" "C3'" "C4'" 111.000 3.000
UMQ "H3'1" "C3'" "O3'" 109.470 3.000
UMQ "H3'1" "C3'" "C4'" 108.340 3.000
UMQ "O3'" "C3'" "C4'" 109.470 3.000
UMQ "C3'" "O3'" "HO3'" 109.470 3.000
UMQ "C3'" "C4'" "H4'1" 108.340 3.000
UMQ "C3'" "C4'" O1 109.470 3.000
UMQ "C3'" "C4'" "C5'" 111.000 3.000
UMQ "H4'1" "C4'" O1 109.470 3.000
UMQ "H4'1" "C4'" "C5'" 108.340 3.000
UMQ O1 "C4'" "C5'" 109.470 3.000
UMQ "C4'" O1 C1 111.800 3.000
UMQ O1 C1 H11 109.470 3.000
UMQ O1 C1 O5 109.470 3.000
UMQ O1 C1 C2 109.470 3.000
UMQ H11 C1 O5 109.470 3.000
UMQ H11 C1 C2 108.340 3.000
UMQ O5 C1 C2 109.470 3.000
UMQ C1 O5 C5 111.800 3.000
UMQ O5 C5 H51 109.470 3.000
UMQ O5 C5 C6 109.470 3.000
UMQ O5 C5 C4 109.470 3.000
UMQ H51 C5 C6 108.340 3.000
UMQ H51 C5 C4 108.340 3.000
UMQ C6 C5 C4 111.000 3.000
UMQ C5 C6 H61 109.470 3.000
UMQ C5 C6 H62 109.470 3.000
UMQ C5 C6 O6 109.470 3.000
UMQ H61 C6 H62 107.900 3.000
UMQ H61 C6 O6 109.470 3.000
UMQ H62 C6 O6 109.470 3.000
UMQ C6 O6 HO61 109.470 3.000
UMQ C5 C4 H41 108.340 3.000
UMQ C5 C4 O4 109.470 3.000
UMQ C5 C4 C3 111.000 3.000
UMQ H41 C4 O4 109.470 3.000
UMQ H41 C4 C3 108.340 3.000
UMQ O4 C4 C3 109.470 3.000
UMQ C4 O4 HO41 109.470 3.000
UMQ C4 C3 H31 108.340 3.000
UMQ C4 C3 O3 109.470 3.000
UMQ C4 C3 C2 111.000 3.000
UMQ H31 C3 O3 109.470 3.000
UMQ H31 C3 C2 108.340 3.000
UMQ O3 C3 C2 109.470 3.000
UMQ C3 O3 HO31 109.470 3.000
UMQ C3 C2 H21 108.340 3.000
UMQ C3 C2 O2 109.470 3.000
UMQ C3 C2 C1 111.000 3.000
UMQ H21 C2 O2 109.470 3.000
UMQ H21 C2 C1 108.340 3.000
UMQ O2 C2 C1 109.470 3.000
UMQ C2 O2 HO21 109.470 3.000
UMQ "C4'" "C5'" "H5'1" 108.340 3.000
UMQ "C4'" "C5'" "C6'" 111.000 3.000
UMQ "C4'" "C5'" "O5'" 109.470 3.000
UMQ "H5'1" "C5'" "C6'" 108.340 3.000
UMQ "H5'1" "C5'" "O5'" 109.470 3.000
UMQ "C6'" "C5'" "O5'" 109.470 3.000
UMQ "C5'" "C6'" "H6'1" 109.470 3.000
UMQ "C5'" "C6'" "H6'2" 109.470 3.000
UMQ "C5'" "C6'" "O6'" 109.470 3.000
UMQ "H6'1" "C6'" "H6'2" 107.900 3.000
UMQ "H6'1" "C6'" "O6'" 109.470 3.000
UMQ "H6'2" "C6'" "O6'" 109.470 3.000
UMQ "C6'" "O6'" "HO6'" 109.470 3.000
UMQ "C5'" "O5'" "C1'" 111.800 3.000
UMQ "O5'" "C1'" "H1'1" 109.470 3.000
UMQ "O5'" "C1'" "O1'" 109.470 3.000
UMQ "O5'" "C1'" "C2'" 109.470 3.000
UMQ "H1'1" "C1'" "O1'" 109.470 3.000
UMQ "H1'1" "C1'" "C2'" 108.340 3.000
UMQ "O1'" "C1'" "C2'" 109.470 3.000
UMQ "C1'" "O1'" CA 111.800 3.000
UMQ "O1'" CA HA1 109.470 3.000
UMQ "O1'" CA HA2 109.470 3.000
UMQ "O1'" CA CB 109.470 3.000
UMQ HA1 CA HA2 107.900 3.000
UMQ HA1 CA CB 109.470 3.000
UMQ HA2 CA CB 109.470 3.000
UMQ CA CB HB1 109.470 3.000
UMQ CA CB HB2 109.470 3.000
UMQ CA CB CC 111.000 3.000
UMQ HB1 CB HB2 107.900 3.000
UMQ HB1 CB CC 109.470 3.000
UMQ HB2 CB CC 109.470 3.000
UMQ CB CC HC1 109.470 3.000
UMQ CB CC HC2 109.470 3.000
UMQ CB CC CD 111.000 3.000
UMQ HC1 CC HC2 107.900 3.000
UMQ HC1 CC CD 109.470 3.000
UMQ HC2 CC CD 109.470 3.000
UMQ CC CD HD1 109.470 3.000
UMQ CC CD HD2 109.470 3.000
UMQ CC CD CF 111.000 3.000
UMQ HD1 CD HD2 107.900 3.000
UMQ HD1 CD CF 109.470 3.000
UMQ HD2 CD CF 109.470 3.000
UMQ CD CF HF1 109.470 3.000
UMQ CD CF HF2 109.470 3.000
UMQ CD CF CG 111.000 3.000
UMQ HF1 CF HF2 107.900 3.000
UMQ HF1 CF CG 109.470 3.000
UMQ HF2 CF CG 109.470 3.000
UMQ CF CG HG1 109.470 3.000
UMQ CF CG HG2 109.470 3.000
UMQ CF CG CH 111.000 3.000
UMQ HG1 CG HG2 107.900 3.000
UMQ HG1 CG CH 109.470 3.000
UMQ HG2 CG CH 109.470 3.000
UMQ CG CH HH1 109.470 3.000
UMQ CG CH HH2 109.470 3.000
UMQ CG CH CI 111.000 3.000
UMQ HH1 CH HH2 107.900 3.000
UMQ HH1 CH CI 109.470 3.000
UMQ HH2 CH CI 109.470 3.000
UMQ CH CI HI1 109.470 3.000
UMQ CH CI HI2 109.470 3.000
UMQ CH CI CJ 111.000 3.000
UMQ HI1 CI HI2 107.900 3.000
UMQ HI1 CI CJ 109.470 3.000
UMQ HI2 CI CJ 109.470 3.000
UMQ CI CJ HJ1 109.470 3.000
UMQ CI CJ HJ2 109.470 3.000
UMQ CI CJ CK 111.000 3.000
UMQ HJ1 CJ HJ2 107.900 3.000
UMQ HJ1 CJ CK 109.470 3.000
UMQ HJ2 CJ CK 109.470 3.000
UMQ CJ CK HK1 109.470 3.000
UMQ CJ CK HK2 109.470 3.000
UMQ CJ CK CL 111.000 3.000
UMQ HK1 CK HK2 107.900 3.000
UMQ HK1 CK CL 109.470 3.000
UMQ HK2 CK CL 109.470 3.000
UMQ CK CL HL3 109.470 3.000
UMQ CK CL HL2 109.470 3.000
UMQ CK CL HL1 109.470 3.000
UMQ HL3 CL HL2 109.470 3.000
UMQ HL3 CL HL1 109.470 3.000
UMQ HL2 CL HL1 109.470 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
UMQ var_1 "HO2'" "O2'" "C2'" "C3'" -179.973 20.000 1
UMQ var_2 "O2'" "C2'" "C3'" "C4'" 180.000 20.000 3
UMQ var_3 "C2'" "C3'" "O3'" "HO3'" -60.805 20.000 1
UMQ var_4 "C2'" "C3'" "C4'" "C5'" 60.000 20.000 3
UMQ var_5 "C3'" "C4'" O1 C1 85.475 20.000 1
UMQ var_6 "C4'" O1 C1 O5 74.894 20.000 1
UMQ var_7 O1 C1 O5 C5 60.000 20.000 1
UMQ var_8 C1 O5 C5 C4 60.000 20.000 1
UMQ var_9 O5 C5 C6 O6 59.959 20.000 3
UMQ var_10 C5 C6 O6 HO61 179.978 20.000 1
UMQ var_11 O5 C5 C4 C3 -60.000 20.000 3
UMQ var_12 C5 C4 O4 HO41 -179.987 20.000 1
UMQ var_13 C5 C4 C3 C2 60.000 20.000 3
UMQ var_14 C4 C3 O3 HO31 179.966 20.000 1
UMQ var_15 C4 C3 C2 O2 180.000 20.000 3
UMQ var_16 C3 C2 C1 O1 -60.000 20.000 3
UMQ var_17 C3 C2 O2 HO21 179.979 20.000 1
UMQ var_18 "C3'" "C4'" "C5'" "O5'" -60.000 20.000 3
UMQ var_19 "C4'" "C5'" "C6'" "O6'" -176.202 20.000 3
UMQ var_20 "C5'" "C6'" "O6'" "HO6'" 179.944 20.000 1
UMQ var_21 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
UMQ var_22 "C5'" "O5'" "C1'" "O1'" 180.000 20.000 1
UMQ var_23 "O5'" "C1'" "C2'" "O2'" 180.000 20.000 3
UMQ var_24 "O5'" "C1'" "O1'" CA -59.843 20.000 1
UMQ var_25 "C1'" "O1'" CA CB 179.991 20.000 1
UMQ var_26 "O1'" CA CB CC -179.979 20.000 3
UMQ var_27 CA CB CC CD -179.969 20.000 3
UMQ var_28 CB CC CD CF 179.974 20.000 3
UMQ var_29 CC CD CF CG 179.972 20.000 3
UMQ var_30 CD CF CG CH 179.995 20.000 3
UMQ var_31 CF CG CH CI -179.977 20.000 3
UMQ var_32 CG CH CI CJ -179.969 20.000 3
UMQ var_33 CH CI CJ CK 180.000 20.000 3
UMQ var_34 CI CJ CK CL 179.995 20.000 3
UMQ var_35 CJ CK CL HL1 179.945 20.000 3
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
UMQ chir_01 C2 O2 C1 C3 negativ
UMQ chir_02 C4 C5 O4 C3 negativ
UMQ chir_03 C5 C4 C6 O5 negativ
UMQ chir_04 C1 C2 O1 O5 negativ
UMQ chir_05 C3 C2 C4 O3 positiv
UMQ chir_06 "C1'" "C2'" "O1'" "O5'" positiv
UMQ chir_07 "C2'" "C1'" "C3'" "O2'" negativ
UMQ chir_08 "C3'" "C2'" "C4'" "O3'" positiv
UMQ chir_09 "C4'" O1 "C3'" "C5'" negativ
UMQ chir_10 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
