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
|
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
DR3 DR3 '6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2' non-polymer 73 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR3
#
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
DR3 OAD O OH1 0.000 0.000 0.000 0.000
DR3 HAD H H 0.000 0.827 -0.292 -0.405
DR3 CBF C CH1 0.000 0.276 0.584 1.274
DR3 HBF H H 0.000 0.687 -0.181 1.947
DR3 CAB C CH3 0.000 1.292 1.715 1.108
DR3 HAB3 H H 0.000 2.188 1.329 0.696
DR3 HAB2 H H 0.000 0.896 2.454 0.459
DR3 HAB1 H H 0.000 1.497 2.149 2.052
DR3 NAX N NH1 0.000 -0.966 1.122 1.845
DR3 HAX H H 0.000 -1.377 2.024 1.652
DR3 CBS C CH1 0.000 -1.495 0.093 2.750
DR3 HBS H H 0.000 -1.199 -0.902 2.390
DR3 CBI C CH1 0.000 -0.939 0.315 4.158
DR3 HBI H H 0.000 -1.255 1.301 4.525
DR3 OAH O OH1 0.000 0.489 0.258 4.119
DR3 HAH H H 0.000 0.841 0.398 5.008
DR3 OBA O O2 0.000 -1.428 -0.696 5.036
DR3 CBK C CH1 0.000 -2.831 -0.494 5.189
DR3 HBK H H 0.000 -3.020 0.547 5.486
DR3 CAV C CH2 0.000 -3.367 -1.436 6.269
DR3 HAV1 H H 0.000 -3.101 -2.465 6.019
DR3 HAV2 H H 0.000 -4.454 -1.345 6.324
DR3 OAG O OH1 0.000 -2.795 -1.088 7.532
DR3 HAG H H 0.000 -3.133 -1.683 8.214
DR3 CBU C CH1 0.000 -3.544 -0.782 3.866
DR3 HBU H H 0.000 -3.339 -1.816 3.556
DR3 OAE O OH1 0.000 -4.951 -0.603 4.032
DR3 HAE H H 0.000 -5.275 -1.212 4.710
DR3 CBV C CH1 0.000 -3.025 0.187 2.796
DR3 HBV H H 0.000 -3.323 1.213 3.053
DR3 "O1'" O O2 0.000 -3.571 -0.167 1.524
DR3 "C1'" C CH1 0.000 -4.435 0.903 1.134
DR3 "H1'" H H 0.000 -3.873 1.847 1.139
DR3 "O5'" O O2 0.000 -5.522 0.993 2.053
DR3 "C5'" C CH1 0.000 -6.257 2.174 1.738
DR3 "H5'" H H 0.000 -5.572 3.032 1.704
DR3 "C6'" C CH2 0.000 -7.319 2.414 2.813
DR3 "H6'1" H H 0.000 -7.944 1.524 2.911
DR3 "H6'2" H H 0.000 -7.940 3.265 2.527
DR3 "O6'" O OH1 0.000 -6.680 2.687 4.061
DR3 "H6'" H H 0.000 -7.351 2.839 4.740
DR3 "C4'" C CH1 0.000 -6.940 2.012 0.377
DR3 "H4'" H H 0.000 -7.521 2.916 0.148
DR3 "O4'" O OH1 0.000 -7.811 0.880 0.412
DR3 H1 H H 0.000 -8.482 1.011 1.095
DR3 "C3'" C CH1 0.000 -5.867 1.805 -0.698
DR3 "H3'" H H 0.000 -5.262 2.718 -0.797
DR3 "O3'" O OH1 0.000 -6.492 1.507 -1.948
DR3 H2 H H 0.000 -7.067 2.241 -2.203
DR3 "C2'" C CH1 0.000 -4.970 0.637 -0.275
DR3 "H2'" H H 0.000 -5.553 -0.295 -0.278
DR3 "O2'" O O2 0.000 -3.876 0.520 -1.187
DR3 CBQ C CH1 0.000 -4.258 -0.448 -2.168
DR3 HBQ H H 0.000 -5.283 -0.242 -2.505
DR3 CBO C CH1 0.000 -3.304 -0.366 -3.362
DR3 HBO H H 0.000 -3.582 -1.125 -4.107
DR3 OAL O OH1 0.000 -3.385 0.934 -3.949
DR3 HAL H H 0.000 -4.289 1.093 -4.255
DR3 OBB O O2 0.000 -4.200 -1.753 -1.594
DR3 CBH C CH1 0.000 -2.909 -1.911 -1.012
DR3 HBH H H 0.000 -2.707 -1.069 -0.336
DR3 CAC C CH3 0.000 -2.865 -3.221 -0.220
DR3 HAC3 H H 0.000 -1.919 -3.321 0.247
DR3 HAC2 H H 0.000 -3.623 -3.213 0.520
DR3 HAC1 H H 0.000 -3.021 -4.037 -0.876
DR3 CBL C CH1 0.000 -1.845 -1.948 -2.112
DR3 HBL H H 0.000 -0.853 -2.090 -1.660
DR3 OAI O OH1 0.000 -2.122 -3.026 -3.008
DR3 HAI H H 0.000 -2.132 -3.859 -2.517
DR3 CBN C CH1 0.000 -1.873 -0.621 -2.878
DR3 HBN H H 0.000 -1.558 0.196 -2.214
DR3 OAK O OH1 0.000 -0.990 -0.696 -3.999
DR3 HAK H H 0.000 -1.010 0.143 -4.481
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
DR3 OAD n/a CBF START
DR3 HAD OAD . .
DR3 CBF OAD NAX .
DR3 HBF CBF . .
DR3 CAB CBF HAB1 .
DR3 HAB3 CAB . .
DR3 HAB2 CAB . .
DR3 HAB1 CAB . .
DR3 NAX CBF CBS .
DR3 HAX NAX . .
DR3 CBS NAX CBV .
DR3 HBS CBS . .
DR3 CBI CBS OBA .
DR3 HBI CBI . .
DR3 OAH CBI HAH .
DR3 HAH OAH . .
DR3 OBA CBI CBK .
DR3 CBK OBA CBU .
DR3 HBK CBK . .
DR3 CAV CBK OAG .
DR3 HAV1 CAV . .
DR3 HAV2 CAV . .
DR3 OAG CAV HAG .
DR3 HAG OAG . .
DR3 CBU CBK OAE .
DR3 HBU CBU . .
DR3 OAE CBU HAE .
DR3 HAE OAE . .
DR3 CBV CBS "O1'" .
DR3 HBV CBV . .
DR3 "O1'" CBV "C1'" .
DR3 "C1'" "O1'" "C2'" .
DR3 "H1'" "C1'" . .
DR3 "O5'" "C1'" "C5'" .
DR3 "C5'" "O5'" "C4'" .
DR3 "H5'" "C5'" . .
DR3 "C6'" "C5'" "O6'" .
DR3 "H6'1" "C6'" . .
DR3 "H6'2" "C6'" . .
DR3 "O6'" "C6'" "H6'" .
DR3 "H6'" "O6'" . .
DR3 "C4'" "C5'" "C3'" .
DR3 "H4'" "C4'" . .
DR3 "O4'" "C4'" H1 .
DR3 H1 "O4'" . .
DR3 "C3'" "C4'" "O3'" .
DR3 "H3'" "C3'" . .
DR3 "O3'" "C3'" H2 .
DR3 H2 "O3'" . .
DR3 "C2'" "C1'" "O2'" .
DR3 "H2'" "C2'" . .
DR3 "O2'" "C2'" CBQ .
DR3 CBQ "O2'" OBB .
DR3 HBQ CBQ . .
DR3 CBO CBQ OAL .
DR3 HBO CBO . .
DR3 OAL CBO HAL .
DR3 HAL OAL . .
DR3 OBB CBQ CBH .
DR3 CBH OBB CBL .
DR3 HBH CBH . .
DR3 CAC CBH HAC1 .
DR3 HAC3 CAC . .
DR3 HAC2 CAC . .
DR3 HAC1 CAC . .
DR3 CBL CBH CBN .
DR3 HBL CBL . .
DR3 OAI CBL HAI .
DR3 HAI OAI . .
DR3 CBN CBL OAK .
DR3 HBN CBN . .
DR3 OAK CBN HAK .
DR3 HAK OAK . END
DR3 CBO CBN . ADD
DR3 "C2'" "C3'" . ADD
DR3 CBV CBU . 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
DR3 OAL CBO single 1.432 0.020
DR3 HAL OAL single 0.967 0.020
DR3 CBO CBN single 1.524 0.020
DR3 CBO CBQ single 1.524 0.020
DR3 HBO CBO single 1.099 0.020
DR3 OAK CBN single 1.432 0.020
DR3 CBN CBL single 1.524 0.020
DR3 HBN CBN single 1.099 0.020
DR3 HAK OAK single 0.967 0.020
DR3 OAI CBL single 1.432 0.020
DR3 CBL CBH single 1.524 0.020
DR3 HBL CBL single 1.099 0.020
DR3 HAI OAI single 0.967 0.020
DR3 CAC CBH single 1.524 0.020
DR3 CBH OBB single 1.426 0.020
DR3 HBH CBH single 1.099 0.020
DR3 HAC1 CAC single 1.059 0.020
DR3 HAC2 CAC single 1.059 0.020
DR3 HAC3 CAC single 1.059 0.020
DR3 OBB CBQ single 1.426 0.020
DR3 CBQ "O2'" single 1.426 0.020
DR3 HBQ CBQ single 1.099 0.020
DR3 "O2'" "C2'" single 1.426 0.020
DR3 "C2'" "C3'" single 1.524 0.020
DR3 "C2'" "C1'" single 1.524 0.020
DR3 "H2'" "C2'" single 1.099 0.020
DR3 "O3'" "C3'" single 1.432 0.020
DR3 "C3'" "C4'" single 1.524 0.020
DR3 "H3'" "C3'" single 1.099 0.020
DR3 H2 "O3'" single 0.967 0.020
DR3 "O4'" "C4'" single 1.432 0.020
DR3 "C4'" "C5'" single 1.524 0.020
DR3 "H4'" "C4'" single 1.099 0.020
DR3 H1 "O4'" single 0.967 0.020
DR3 "C6'" "C5'" single 1.524 0.020
DR3 "C5'" "O5'" single 1.426 0.020
DR3 "H5'" "C5'" single 1.099 0.020
DR3 "O6'" "C6'" single 1.432 0.020
DR3 "H6'1" "C6'" single 1.092 0.020
DR3 "H6'2" "C6'" single 1.092 0.020
DR3 "H6'" "O6'" single 0.967 0.020
DR3 "O5'" "C1'" single 1.426 0.020
DR3 "C1'" "O1'" single 1.426 0.020
DR3 "H1'" "C1'" single 1.099 0.020
DR3 "O1'" CBV single 1.426 0.020
DR3 CBV CBU single 1.524 0.020
DR3 CBV CBS single 1.524 0.020
DR3 HBV CBV single 1.099 0.020
DR3 OAE CBU single 1.432 0.020
DR3 CBU CBK single 1.524 0.020
DR3 HBU CBU single 1.099 0.020
DR3 HAE OAE single 0.967 0.020
DR3 CAV CBK single 1.524 0.020
DR3 CBK OBA single 1.426 0.020
DR3 HBK CBK single 1.099 0.020
DR3 OAG CAV single 1.432 0.020
DR3 HAV1 CAV single 1.092 0.020
DR3 HAV2 CAV single 1.092 0.020
DR3 HAG OAG single 0.967 0.020
DR3 OBA CBI single 1.426 0.020
DR3 OAH CBI single 1.432 0.020
DR3 CBI CBS single 1.524 0.020
DR3 HBI CBI single 1.099 0.020
DR3 HAH OAH single 0.967 0.020
DR3 CBS NAX single 1.450 0.020
DR3 HBS CBS single 1.099 0.020
DR3 NAX CBF single 1.450 0.020
DR3 HAX NAX single 1.010 0.020
DR3 CAB CBF single 1.524 0.020
DR3 CBF OAD single 1.432 0.020
DR3 HBF CBF single 1.099 0.020
DR3 HAB1 CAB single 1.059 0.020
DR3 HAB2 CAB single 1.059 0.020
DR3 HAB3 CAB single 1.059 0.020
DR3 HAD OAD single 0.967 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
DR3 HAD OAD CBF 109.470 3.000
DR3 OAD CBF HBF 109.470 3.000
DR3 OAD CBF CAB 109.470 3.000
DR3 OAD CBF NAX 109.470 3.000
DR3 HBF CBF CAB 108.340 3.000
DR3 HBF CBF NAX 108.550 3.000
DR3 CAB CBF NAX 110.000 3.000
DR3 CBF CAB HAB3 109.470 3.000
DR3 CBF CAB HAB2 109.470 3.000
DR3 CBF CAB HAB1 109.470 3.000
DR3 HAB3 CAB HAB2 109.470 3.000
DR3 HAB3 CAB HAB1 109.470 3.000
DR3 HAB2 CAB HAB1 109.470 3.000
DR3 CBF NAX HAX 118.500 3.000
DR3 CBF NAX CBS 120.000 3.000
DR3 HAX NAX CBS 118.500 3.000
DR3 NAX CBS HBS 108.550 3.000
DR3 NAX CBS CBI 110.000 3.000
DR3 NAX CBS CBV 110.000 3.000
DR3 HBS CBS CBI 108.340 3.000
DR3 HBS CBS CBV 108.340 3.000
DR3 CBI CBS CBV 111.000 3.000
DR3 CBS CBI HBI 108.340 3.000
DR3 CBS CBI OAH 109.470 3.000
DR3 CBS CBI OBA 109.470 3.000
DR3 HBI CBI OAH 109.470 3.000
DR3 HBI CBI OBA 109.470 3.000
DR3 OAH CBI OBA 109.470 3.000
DR3 CBI OAH HAH 109.470 3.000
DR3 CBI OBA CBK 111.800 3.000
DR3 OBA CBK HBK 109.470 3.000
DR3 OBA CBK CAV 109.470 3.000
DR3 OBA CBK CBU 109.470 3.000
DR3 HBK CBK CAV 108.340 3.000
DR3 HBK CBK CBU 108.340 3.000
DR3 CAV CBK CBU 111.000 3.000
DR3 CBK CAV HAV1 109.470 3.000
DR3 CBK CAV HAV2 109.470 3.000
DR3 CBK CAV OAG 109.470 3.000
DR3 HAV1 CAV HAV2 107.900 3.000
DR3 HAV1 CAV OAG 109.470 3.000
DR3 HAV2 CAV OAG 109.470 3.000
DR3 CAV OAG HAG 109.470 3.000
DR3 CBK CBU HBU 108.340 3.000
DR3 CBK CBU OAE 109.470 3.000
DR3 CBK CBU CBV 111.000 3.000
DR3 HBU CBU OAE 109.470 3.000
DR3 HBU CBU CBV 108.340 3.000
DR3 OAE CBU CBV 109.470 3.000
DR3 CBU OAE HAE 109.470 3.000
DR3 CBS CBV HBV 108.340 3.000
DR3 CBS CBV "O1'" 109.470 3.000
DR3 CBS CBV CBU 111.000 3.000
DR3 HBV CBV "O1'" 109.470 3.000
DR3 HBV CBV CBU 108.340 3.000
DR3 "O1'" CBV CBU 109.470 3.000
DR3 CBV "O1'" "C1'" 111.800 3.000
DR3 "O1'" "C1'" "H1'" 109.470 3.000
DR3 "O1'" "C1'" "O5'" 109.470 3.000
DR3 "O1'" "C1'" "C2'" 109.470 3.000
DR3 "H1'" "C1'" "O5'" 109.470 3.000
DR3 "H1'" "C1'" "C2'" 108.340 3.000
DR3 "O5'" "C1'" "C2'" 109.470 3.000
DR3 "C1'" "O5'" "C5'" 111.800 3.000
DR3 "O5'" "C5'" "H5'" 109.470 3.000
DR3 "O5'" "C5'" "C6'" 109.470 3.000
DR3 "O5'" "C5'" "C4'" 109.470 3.000
DR3 "H5'" "C5'" "C6'" 108.340 3.000
DR3 "H5'" "C5'" "C4'" 108.340 3.000
DR3 "C6'" "C5'" "C4'" 111.000 3.000
DR3 "C5'" "C6'" "H6'1" 109.470 3.000
DR3 "C5'" "C6'" "H6'2" 109.470 3.000
DR3 "C5'" "C6'" "O6'" 109.470 3.000
DR3 "H6'1" "C6'" "H6'2" 107.900 3.000
DR3 "H6'1" "C6'" "O6'" 109.470 3.000
DR3 "H6'2" "C6'" "O6'" 109.470 3.000
DR3 "C6'" "O6'" "H6'" 109.470 3.000
DR3 "C5'" "C4'" "H4'" 108.340 3.000
DR3 "C5'" "C4'" "O4'" 109.470 3.000
DR3 "C5'" "C4'" "C3'" 111.000 3.000
DR3 "H4'" "C4'" "O4'" 109.470 3.000
DR3 "H4'" "C4'" "C3'" 108.340 3.000
DR3 "O4'" "C4'" "C3'" 109.470 3.000
DR3 "C4'" "O4'" H1 109.470 3.000
DR3 "C4'" "C3'" "H3'" 108.340 3.000
DR3 "C4'" "C3'" "O3'" 109.470 3.000
DR3 "C4'" "C3'" "C2'" 111.000 3.000
DR3 "H3'" "C3'" "O3'" 109.470 3.000
DR3 "H3'" "C3'" "C2'" 108.340 3.000
DR3 "O3'" "C3'" "C2'" 109.470 3.000
DR3 "C3'" "O3'" H2 109.470 3.000
DR3 "C1'" "C2'" "H2'" 108.340 3.000
DR3 "C1'" "C2'" "O2'" 109.470 3.000
DR3 "C1'" "C2'" "C3'" 111.000 3.000
DR3 "H2'" "C2'" "O2'" 109.470 3.000
DR3 "H2'" "C2'" "C3'" 108.340 3.000
DR3 "O2'" "C2'" "C3'" 109.470 3.000
DR3 "C2'" "O2'" CBQ 111.800 3.000
DR3 "O2'" CBQ HBQ 109.470 3.000
DR3 "O2'" CBQ CBO 109.470 3.000
DR3 "O2'" CBQ OBB 109.470 3.000
DR3 HBQ CBQ CBO 108.340 3.000
DR3 HBQ CBQ OBB 109.470 3.000
DR3 CBO CBQ OBB 109.470 3.000
DR3 CBQ CBO HBO 108.340 3.000
DR3 CBQ CBO OAL 109.470 3.000
DR3 CBQ CBO CBN 111.000 3.000
DR3 HBO CBO OAL 109.470 3.000
DR3 HBO CBO CBN 108.340 3.000
DR3 OAL CBO CBN 109.470 3.000
DR3 CBO OAL HAL 109.470 3.000
DR3 CBQ OBB CBH 111.800 3.000
DR3 OBB CBH HBH 109.470 3.000
DR3 OBB CBH CAC 109.470 3.000
DR3 OBB CBH CBL 109.470 3.000
DR3 HBH CBH CAC 108.340 3.000
DR3 HBH CBH CBL 108.340 3.000
DR3 CAC CBH CBL 111.000 3.000
DR3 CBH CAC HAC3 109.470 3.000
DR3 CBH CAC HAC2 109.470 3.000
DR3 CBH CAC HAC1 109.470 3.000
DR3 HAC3 CAC HAC2 109.470 3.000
DR3 HAC3 CAC HAC1 109.470 3.000
DR3 HAC2 CAC HAC1 109.470 3.000
DR3 CBH CBL HBL 108.340 3.000
DR3 CBH CBL OAI 109.470 3.000
DR3 CBH CBL CBN 111.000 3.000
DR3 HBL CBL OAI 109.470 3.000
DR3 HBL CBL CBN 108.340 3.000
DR3 OAI CBL CBN 109.470 3.000
DR3 CBL OAI HAI 109.470 3.000
DR3 CBL CBN HBN 108.340 3.000
DR3 CBL CBN OAK 109.470 3.000
DR3 CBL CBN CBO 111.000 3.000
DR3 HBN CBN OAK 109.470 3.000
DR3 HBN CBN CBO 108.340 3.000
DR3 OAK CBN CBO 109.470 3.000
DR3 CBN OAK HAK 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
DR3 var_1 HAD OAD CBF NAX 175.665 20.000 1
DR3 var_2 OAD CBF CAB HAB1 -179.986 20.000 3
DR3 var_3 OAD CBF NAX CBS 96.229 20.000 3
DR3 var_4 CBF NAX CBS CBV -149.974 20.000 3
DR3 var_5 NAX CBS CBI OBA 180.000 20.000 3
DR3 var_6 CBS CBI OAH HAH 179.993 20.000 1
DR3 var_7 CBS CBI OBA CBK -60.000 20.000 1
DR3 var_8 CBI OBA CBK CBU 60.000 20.000 1
DR3 var_9 OBA CBK CAV OAG 65.004 20.000 3
DR3 var_10 CBK CAV OAG HAG 179.992 20.000 1
DR3 var_11 OBA CBK CBU OAE 180.000 20.000 3
DR3 var_12 CBK CBU OAE HAE -60.056 20.000 1
DR3 var_13 NAX CBS CBV "O1'" 60.000 20.000 3
DR3 var_14 CBS CBV CBU CBK 60.000 20.000 3
DR3 var_15 CBS CBV "O1'" "C1'" -127.061 20.000 1
DR3 var_16 CBV "O1'" "C1'" "C2'" 175.626 20.000 1
DR3 var_17 "O1'" "C1'" "O5'" "C5'" 180.000 20.000 1
DR3 var_18 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
DR3 var_19 "O5'" "C5'" "C6'" "O6'" 64.999 20.000 3
DR3 var_20 "C5'" "C6'" "O6'" "H6'" 179.997 20.000 1
DR3 var_21 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
DR3 var_22 "C5'" "C4'" "O4'" H1 59.956 20.000 1
DR3 var_23 "C5'" "C4'" "C3'" "O3'" 180.000 20.000 3
DR3 var_24 "C4'" "C3'" "O3'" H2 59.975 20.000 1
DR3 var_25 "O1'" "C1'" "C2'" "O2'" -60.000 20.000 3
DR3 var_26 "C1'" "C2'" "C3'" "C4'" -60.000 20.000 3
DR3 var_27 "C1'" "C2'" "O2'" CBQ 145.778 20.000 1
DR3 var_28 "C2'" "O2'" CBQ OBB -74.138 20.000 1
DR3 var_29 "O2'" CBQ CBO OAL -60.000 20.000 3
DR3 var_30 CBQ CBO CBN CBL 60.000 20.000 3
DR3 var_31 CBQ CBO OAL HAL -60.471 20.000 1
DR3 var_32 "O2'" CBQ OBB CBH -60.000 20.000 1
DR3 var_33 CBQ OBB CBH CBL -60.000 20.000 1
DR3 var_34 OBB CBH CAC HAC1 62.339 20.000 3
DR3 var_35 OBB CBH CBL CBN 60.000 20.000 3
DR3 var_36 CBH CBL OAI HAI -58.559 20.000 1
DR3 var_37 CBH CBL CBN OAK 180.000 20.000 3
DR3 var_38 CBL CBN OAK HAK -179.974 20.000 1
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
DR3 chir_01 CBO OAL CBN CBQ negativ
DR3 chir_02 CBN CBO OAK CBL positiv
DR3 chir_03 CBL CBN OAI CBH positiv
DR3 chir_04 CBH CBL CAC OBB positiv
DR3 chir_05 CBQ CBO OBB "O2'" negativ
DR3 chir_06 "C2'" "O2'" "C3'" "C1'" positiv
DR3 chir_07 "C3'" "C2'" "O3'" "C4'" negativ
DR3 chir_08 "C4'" "C3'" "O4'" "C5'" negativ
DR3 chir_09 "C5'" "C4'" "C6'" "O5'" negativ
DR3 chir_10 "C1'" "C2'" "O5'" "O1'" negativ
DR3 chir_11 CBV "O1'" CBU CBS negativ
DR3 chir_12 CBU CBV OAE CBK positiv
DR3 chir_13 CBK CBU CAV OBA negativ
DR3 chir_14 CBI OBA OAH CBS negativ
DR3 chir_15 CBS CBV CBI NAX positiv
DR3 chir_16 CBF NAX CAB OAD 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
DR3 plan-1 NAX 0.020
DR3 plan-1 CBS 0.000
DR3 plan-1 CBF 0.000
DR3 plan-1 HAX 0.000
# ------------------------------------------------------
|
