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
|
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
UDM UDM 'URIDINE-DIPHOSPHATE-METHYLENE-N-ACET' non-polymer 67 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UDM
#
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
UDM O1B O O 0.000 0.000 0.000 0.000
UDM PB P P 0.000 -0.930 -1.011 -0.554
UDM O2B O OH1 0.000 -1.203 -2.151 0.550
UDM H2B H H 0.000 -1.792 -2.890 0.346
UDM CB C CH2 0.000 -0.190 -1.768 -2.038
UDM HB1 H H 0.000 -0.088 -1.012 -2.819
UDM HB2 H H 0.000 -0.835 -2.573 -2.394
UDM "C1'" C CH1 0.000 1.189 -2.333 -1.690
UDM "H1'" H H 0.000 1.819 -1.533 -1.275
UDM "O5'" O O2 0.000 1.045 -3.373 -0.724
UDM "C5'" C CH1 0.000 0.085 -4.300 -1.226
UDM "H5'" H H 0.000 -0.831 -3.762 -1.507
UDM "C6'" C CH2 0.000 -0.241 -5.330 -0.142
UDM "H6'1" H H 0.000 0.683 -5.804 0.197
UDM "H6'2" H H 0.000 -0.910 -6.089 -0.552
UDM "O6'" O OH1 0.000 -0.875 -4.678 0.959
UDM "H6'" H H 0.000 -1.080 -5.329 1.644
UDM "C4'" C CH1 0.000 0.650 -5.017 -2.455
UDM "H4'" H H 0.000 1.579 -5.537 -2.183
UDM "O4'" O OH1 0.000 -0.305 -5.965 -2.939
UDM H7 H H 0.000 -0.489 -6.618 -2.249
UDM "C3'" C CH1 0.000 0.942 -3.981 -3.546
UDM "H3'" H H 0.000 -0.001 -3.536 -3.894
UDM "O3'" O OH1 0.000 1.608 -4.611 -4.643
UDM H4 H H 0.000 1.039 -5.299 -5.013
UDM "C2'" C CH1 0.000 1.841 -2.888 -2.957
UDM "H2'" H H 0.000 2.823 -3.315 -2.708
UDM "N2'" N NH1 0.000 2.009 -1.811 -3.935
UDM H3 H H 0.000 1.408 -1.000 -3.901
UDM "C7'" C C 0.000 2.966 -1.901 -4.881
UDM "O7'" O O 0.000 3.687 -2.875 -4.922
UDM "C8'" C CH3 0.000 3.137 -0.793 -5.887
UDM "H8'3" H H 0.000 2.241 -0.674 -6.440
UDM "H8'2" H H 0.000 3.362 0.112 -5.383
UDM "H8'1" H H 0.000 3.929 -1.033 -6.548
UDM O3A O O2 0.000 -2.320 -0.302 -0.949
UDM PA P P 0.000 -2.914 0.342 0.401
UDM O1A O OP -0.500 -1.832 1.046 1.131
UDM O2A O OP -0.500 -3.470 -0.733 1.259
UDM O5D O O2 0.000 -4.080 1.388 0.029
UDM C5D C CH2 0.000 -4.483 2.009 1.251
UDM "H5'1" H H 0.000 -3.629 2.522 1.697
UDM "H5'2" H H 0.000 -4.851 1.247 1.942
UDM C4D C CH1 0.000 -5.595 3.020 0.967
UDM H4D H H 0.000 -5.266 3.730 0.195
UDM C3D C CH1 0.000 -5.956 3.781 2.258
UDM H3D H H 0.000 -5.374 3.395 3.106
UDM O3D O OH1 0.000 -5.736 5.183 2.099
UDM H2 H H 0.000 -6.024 5.646 2.898
UDM C2D C CH1 0.000 -7.466 3.486 2.458
UDM H2D H H 0.000 -7.613 2.658 3.166
UDM "O2'" O OH1 0.000 -8.160 4.657 2.893
UDM H1 H H 0.000 -7.868 4.892 3.784
UDM O4D O O2 0.000 -6.779 2.335 0.526
UDM C1D C CH1 0.000 -7.909 3.078 1.031
UDM H1D H H 0.000 -8.093 3.969 0.414
UDM N1 N NR6 0.000 -9.103 2.231 1.080
UDM C6 C CR16 0.000 -10.254 2.645 0.466
UDM H6 H H 0.000 -10.283 3.595 -0.054
UDM C5 C CR16 0.000 -11.355 1.863 0.511
UDM H5 H H 0.000 -12.272 2.179 0.029
UDM C4 C CR6 0.000 -11.293 0.626 1.196
UDM O4 O O 0.000 -12.272 -0.095 1.250
UDM N3 N NR16 0.000 -10.140 0.254 1.788
UDM HN3 H H 0.000 -10.087 -0.651 2.296
UDM C2 C CR6 0.000 -9.056 1.051 1.723
UDM O2 O O 0.000 -8.024 0.701 2.262
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
UDM O1B n/a PB START
UDM PB O1B O3A .
UDM O2B PB H2B .
UDM H2B O2B . .
UDM CB PB "C1'" .
UDM HB1 CB . .
UDM HB2 CB . .
UDM "C1'" CB "O5'" .
UDM "H1'" "C1'" . .
UDM "O5'" "C1'" "C5'" .
UDM "C5'" "O5'" "C4'" .
UDM "H5'" "C5'" . .
UDM "C6'" "C5'" "O6'" .
UDM "H6'1" "C6'" . .
UDM "H6'2" "C6'" . .
UDM "O6'" "C6'" "H6'" .
UDM "H6'" "O6'" . .
UDM "C4'" "C5'" "C3'" .
UDM "H4'" "C4'" . .
UDM "O4'" "C4'" H7 .
UDM H7 "O4'" . .
UDM "C3'" "C4'" "C2'" .
UDM "H3'" "C3'" . .
UDM "O3'" "C3'" H4 .
UDM H4 "O3'" . .
UDM "C2'" "C3'" "N2'" .
UDM "H2'" "C2'" . .
UDM "N2'" "C2'" "C7'" .
UDM H3 "N2'" . .
UDM "C7'" "N2'" "C8'" .
UDM "O7'" "C7'" . .
UDM "C8'" "C7'" "H8'1" .
UDM "H8'3" "C8'" . .
UDM "H8'2" "C8'" . .
UDM "H8'1" "C8'" . .
UDM O3A PB PA .
UDM PA O3A O5D .
UDM O1A PA . .
UDM O2A PA . .
UDM O5D PA C5D .
UDM C5D O5D C4D .
UDM "H5'1" C5D . .
UDM "H5'2" C5D . .
UDM C4D C5D O4D .
UDM H4D C4D . .
UDM C3D C4D C2D .
UDM H3D C3D . .
UDM O3D C3D H2 .
UDM H2 O3D . .
UDM C2D C3D "O2'" .
UDM H2D C2D . .
UDM "O2'" C2D H1 .
UDM H1 "O2'" . .
UDM O4D C4D C1D .
UDM C1D O4D N1 .
UDM H1D C1D . .
UDM N1 C1D C6 .
UDM C6 N1 C5 .
UDM H6 C6 . .
UDM C5 C6 C4 .
UDM H5 C5 . .
UDM C4 C5 N3 .
UDM O4 C4 . .
UDM N3 C4 C2 .
UDM HN3 N3 . .
UDM C2 N3 O2 .
UDM O2 C2 . END
UDM "C1'" "C2'" . ADD
UDM N1 C2 . ADD
UDM C1D C2D . 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
UDM "C1'" "C2'" single 1.524 0.020
UDM "C1'" CB single 1.524 0.020
UDM "O5'" "C1'" single 1.426 0.020
UDM "H1'" "C1'" single 1.099 0.020
UDM "C2'" "C3'" single 1.524 0.020
UDM "N2'" "C2'" single 1.450 0.020
UDM "H2'" "C2'" single 1.099 0.020
UDM "C3'" "C4'" single 1.524 0.020
UDM "O3'" "C3'" single 1.432 0.020
UDM "H3'" "C3'" single 1.099 0.020
UDM "C4'" "C5'" single 1.524 0.020
UDM "O4'" "C4'" single 1.432 0.020
UDM "H4'" "C4'" single 1.099 0.020
UDM "C6'" "C5'" single 1.524 0.020
UDM "C5'" "O5'" single 1.426 0.020
UDM "H5'" "C5'" single 1.099 0.020
UDM "O6'" "C6'" single 1.432 0.020
UDM "H6'1" "C6'" single 1.092 0.020
UDM "H6'2" "C6'" single 1.092 0.020
UDM "C8'" "C7'" single 1.500 0.020
UDM "C7'" "N2'" single 1.330 0.020
UDM "O7'" "C7'" double 1.220 0.020
UDM "H8'1" "C8'" single 1.059 0.020
UDM "H8'2" "C8'" single 1.059 0.020
UDM "H8'3" "C8'" single 1.059 0.020
UDM H3 "N2'" single 1.010 0.020
UDM CB PB single 1.812 0.020
UDM HB1 CB single 1.092 0.020
UDM HB2 CB single 1.092 0.020
UDM H4 "O3'" single 0.967 0.020
UDM H7 "O4'" single 0.967 0.020
UDM "H6'" "O6'" single 0.967 0.020
UDM N1 C2 single 1.410 0.020
UDM C6 N1 single 1.337 0.020
UDM N1 C1D single 1.465 0.020
UDM C2 N3 single 1.337 0.020
UDM O2 C2 double 1.250 0.020
UDM N3 C4 single 1.337 0.020
UDM HN3 N3 single 1.040 0.020
UDM C4 C5 single 1.390 0.020
UDM O4 C4 double 1.250 0.020
UDM C5 C6 double 1.390 0.020
UDM H5 C5 single 1.083 0.020
UDM H6 C6 single 1.083 0.020
UDM C1D C2D single 1.524 0.020
UDM C1D O4D single 1.426 0.020
UDM H1D C1D single 1.099 0.020
UDM "O2'" C2D single 1.432 0.020
UDM C2D C3D single 1.524 0.020
UDM H2D C2D single 1.099 0.020
UDM H1 "O2'" single 0.967 0.020
UDM C3D C4D single 1.524 0.020
UDM O3D C3D single 1.432 0.020
UDM H3D C3D single 1.099 0.020
UDM O4D C4D single 1.426 0.020
UDM C4D C5D single 1.524 0.020
UDM H4D C4D single 1.099 0.020
UDM H2 O3D single 0.967 0.020
UDM C5D O5D single 1.426 0.020
UDM "H5'1" C5D single 1.092 0.020
UDM "H5'2" C5D single 1.092 0.020
UDM O5D PA single 1.610 0.020
UDM O1A PA deloc 1.510 0.020
UDM O2A PA deloc 1.510 0.020
UDM PA O3A single 1.610 0.020
UDM O3A PB single 1.610 0.020
UDM PB O1B double 1.480 0.020
UDM O2B PB single 1.610 0.020
UDM H2B O2B 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
UDM O1B PB O2B 109.500 3.000
UDM O1B PB CB 109.500 3.000
UDM O1B PB O3A 109.500 3.000
UDM O2B PB CB 109.500 3.000
UDM O2B PB O3A 109.500 3.000
UDM CB PB O3A 109.500 3.000
UDM PB O2B H2B 120.000 3.000
UDM PB CB HB1 109.500 3.000
UDM PB CB HB2 109.500 3.000
UDM PB CB "C1'" 109.500 3.000
UDM HB1 CB HB2 107.900 3.000
UDM HB1 CB "C1'" 109.470 3.000
UDM HB2 CB "C1'" 109.470 3.000
UDM CB "C1'" "H1'" 108.340 3.000
UDM CB "C1'" "O5'" 109.470 3.000
UDM CB "C1'" "C2'" 111.000 3.000
UDM "H1'" "C1'" "O5'" 109.470 3.000
UDM "H1'" "C1'" "C2'" 108.340 3.000
UDM "O5'" "C1'" "C2'" 109.470 3.000
UDM "C1'" "O5'" "C5'" 111.800 3.000
UDM "O5'" "C5'" "H5'" 109.470 3.000
UDM "O5'" "C5'" "C6'" 109.470 3.000
UDM "O5'" "C5'" "C4'" 109.470 3.000
UDM "H5'" "C5'" "C6'" 108.340 3.000
UDM "H5'" "C5'" "C4'" 108.340 3.000
UDM "C6'" "C5'" "C4'" 111.000 3.000
UDM "C5'" "C6'" "H6'1" 109.470 3.000
UDM "C5'" "C6'" "H6'2" 109.470 3.000
UDM "C5'" "C6'" "O6'" 109.470 3.000
UDM "H6'1" "C6'" "H6'2" 107.900 3.000
UDM "H6'1" "C6'" "O6'" 109.470 3.000
UDM "H6'2" "C6'" "O6'" 109.470 3.000
UDM "C6'" "O6'" "H6'" 109.470 3.000
UDM "C5'" "C4'" "H4'" 108.340 3.000
UDM "C5'" "C4'" "O4'" 109.470 3.000
UDM "C5'" "C4'" "C3'" 111.000 3.000
UDM "H4'" "C4'" "O4'" 109.470 3.000
UDM "H4'" "C4'" "C3'" 108.340 3.000
UDM "O4'" "C4'" "C3'" 109.470 3.000
UDM "C4'" "O4'" H7 109.470 3.000
UDM "C4'" "C3'" "H3'" 108.340 3.000
UDM "C4'" "C3'" "O3'" 109.470 3.000
UDM "C4'" "C3'" "C2'" 111.000 3.000
UDM "H3'" "C3'" "O3'" 109.470 3.000
UDM "H3'" "C3'" "C2'" 108.340 3.000
UDM "O3'" "C3'" "C2'" 109.470 3.000
UDM "C3'" "O3'" H4 109.470 3.000
UDM "C3'" "C2'" "H2'" 108.340 3.000
UDM "C3'" "C2'" "N2'" 110.000 3.000
UDM "C3'" "C2'" "C1'" 111.000 3.000
UDM "H2'" "C2'" "N2'" 108.550 3.000
UDM "H2'" "C2'" "C1'" 108.340 3.000
UDM "N2'" "C2'" "C1'" 110.000 3.000
UDM "C2'" "N2'" H3 118.500 3.000
UDM "C2'" "N2'" "C7'" 121.500 3.000
UDM H3 "N2'" "C7'" 120.000 3.000
UDM "N2'" "C7'" "O7'" 123.000 3.000
UDM "N2'" "C7'" "C8'" 116.500 3.000
UDM "O7'" "C7'" "C8'" 123.000 3.000
UDM "C7'" "C8'" "H8'3" 109.470 3.000
UDM "C7'" "C8'" "H8'2" 109.470 3.000
UDM "C7'" "C8'" "H8'1" 109.470 3.000
UDM "H8'3" "C8'" "H8'2" 109.470 3.000
UDM "H8'3" "C8'" "H8'1" 109.470 3.000
UDM "H8'2" "C8'" "H8'1" 109.470 3.000
UDM PB O3A PA 120.500 3.000
UDM O3A PA O1A 108.200 3.000
UDM O3A PA O2A 108.200 3.000
UDM O3A PA O5D 102.600 3.000
UDM O1A PA O2A 119.900 3.000
UDM O1A PA O5D 108.200 3.000
UDM O2A PA O5D 108.200 3.000
UDM PA O5D C5D 120.500 3.000
UDM O5D C5D "H5'1" 109.470 3.000
UDM O5D C5D "H5'2" 109.470 3.000
UDM O5D C5D C4D 109.470 3.000
UDM "H5'1" C5D "H5'2" 107.900 3.000
UDM "H5'1" C5D C4D 109.470 3.000
UDM "H5'2" C5D C4D 109.470 3.000
UDM C5D C4D H4D 108.340 3.000
UDM C5D C4D C3D 111.000 3.000
UDM C5D C4D O4D 109.470 3.000
UDM H4D C4D C3D 108.340 3.000
UDM H4D C4D O4D 109.470 3.000
UDM C3D C4D O4D 109.470 3.000
UDM C4D C3D H3D 108.340 3.000
UDM C4D C3D O3D 109.470 3.000
UDM C4D C3D C2D 111.000 3.000
UDM H3D C3D O3D 109.470 3.000
UDM H3D C3D C2D 108.340 3.000
UDM O3D C3D C2D 109.470 3.000
UDM C3D O3D H2 109.470 3.000
UDM C3D C2D H2D 108.340 3.000
UDM C3D C2D "O2'" 109.470 3.000
UDM C3D C2D C1D 111.000 3.000
UDM H2D C2D "O2'" 109.470 3.000
UDM H2D C2D C1D 108.340 3.000
UDM "O2'" C2D C1D 109.470 3.000
UDM C2D "O2'" H1 109.470 3.000
UDM C4D O4D C1D 111.800 3.000
UDM O4D C1D H1D 109.470 3.000
UDM O4D C1D N1 109.470 3.000
UDM O4D C1D C2D 109.470 3.000
UDM H1D C1D N1 109.470 3.000
UDM H1D C1D C2D 108.340 3.000
UDM N1 C1D C2D 109.470 3.000
UDM C1D N1 C6 120.000 3.000
UDM C1D N1 C2 120.000 3.000
UDM C6 N1 C2 120.000 3.000
UDM N1 C6 H6 120.000 3.000
UDM N1 C6 C5 120.000 3.000
UDM H6 C6 C5 120.000 3.000
UDM C6 C5 H5 120.000 3.000
UDM C6 C5 C4 120.000 3.000
UDM H5 C5 C4 120.000 3.000
UDM C5 C4 O4 120.000 3.000
UDM C5 C4 N3 120.000 3.000
UDM O4 C4 N3 120.000 3.000
UDM C4 N3 HN3 120.000 3.000
UDM C4 N3 C2 120.000 3.000
UDM HN3 N3 C2 120.000 3.000
UDM N3 C2 O2 120.000 3.000
UDM N3 C2 N1 120.000 3.000
UDM O2 C2 N1 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
UDM var_1 O1B PB O2B H2B -179.951 20.000 1
UDM var_2 O1B PB CB "C1'" 54.977 20.000 1
UDM var_3 PB CB "C1'" "O5'" 63.251 20.000 3
UDM var_4 CB "C1'" "C2'" "C3'" -60.000 20.000 3
UDM var_5 CB "C1'" "O5'" "C5'" 60.000 20.000 1
UDM var_6 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
UDM var_7 "O5'" "C5'" "C6'" "O6'" 64.685 20.000 3
UDM var_8 "C5'" "C6'" "O6'" "H6'" -179.968 20.000 1
UDM var_9 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
UDM var_10 "C5'" "C4'" "O4'" H7 -60.454 20.000 1
UDM var_11 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
UDM var_12 "C4'" "C3'" "O3'" H4 60.818 20.000 1
UDM var_13 "C4'" "C3'" "C2'" "N2'" 180.000 20.000 3
UDM var_14 "C3'" "C2'" "N2'" "C7'" -85.167 20.000 3
UDM CONST_1 "C2'" "N2'" "C7'" "C8'" 180.000 0.000 0
UDM var_15 "N2'" "C7'" "C8'" "H8'1" -179.960 20.000 1
UDM var_16 O1B PB O3A PA -60.006 20.000 1
UDM var_17 PB O3A PA O5D 165.006 20.000 1
UDM var_18 O3A PA O5D C5D -175.007 20.000 1
UDM var_19 PA O5D C5D C4D -179.996 20.000 1
UDM var_20 O5D C5D C4D O4D 66.718 20.000 3
UDM var_21 C5D C4D C3D C2D -120.000 20.000 3
UDM var_22 C4D C3D O3D H2 176.215 20.000 1
UDM var_23 C4D C3D C2D "O2'" -150.000 20.000 3
UDM var_24 C3D C2D "O2'" H1 -67.341 20.000 1
UDM var_25 C5D C4D O4D C1D 150.000 20.000 1
UDM var_26 C4D O4D C1D N1 -150.000 20.000 1
UDM var_27 O4D C1D C2D C3D 30.000 20.000 3
UDM var_28 O4D C1D N1 C6 -126.429 20.000 1
UDM CONST_2 C1D N1 C2 N3 180.000 0.000 0
UDM CONST_3 C1D N1 C6 C5 180.000 0.000 0
UDM CONST_4 N1 C6 C5 C4 0.000 0.000 0
UDM CONST_5 C6 C5 C4 N3 0.000 0.000 0
UDM CONST_6 C5 C4 N3 C2 0.000 0.000 0
UDM CONST_7 C4 N3 C2 O2 180.000 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
UDM chir_01 "C1'" "C2'" CB "O5'" negativ
UDM chir_02 "C2'" "C1'" "C3'" "N2'" negativ
UDM chir_03 "C3'" "C2'" "C4'" "O3'" positiv
UDM chir_04 "C4'" "C3'" "C5'" "O4'" negativ
UDM chir_05 "C5'" "C4'" "C6'" "O5'" negativ
UDM chir_06 C1D N1 C2D O4D negativ
UDM chir_07 C2D C1D "O2'" C3D positiv
UDM chir_08 C3D C2D C4D O3D negativ
UDM chir_09 C4D C3D O4D C5D 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
UDM plan-1 "C7'" 0.020
UDM plan-1 "C8'" 0.020
UDM plan-1 "N2'" 0.020
UDM plan-1 "O7'" 0.020
UDM plan-1 H3 0.020
UDM plan-2 "N2'" 0.020
UDM plan-2 "C2'" 0.020
UDM plan-2 "C7'" 0.020
UDM plan-2 H3 0.020
UDM plan-3 N1 0.020
UDM plan-3 C2 0.020
UDM plan-3 C6 0.020
UDM plan-3 C1D 0.020
UDM plan-3 N3 0.020
UDM plan-3 C4 0.020
UDM plan-3 C5 0.020
UDM plan-3 O2 0.020
UDM plan-3 HN3 0.020
UDM plan-3 O4 0.020
UDM plan-3 H5 0.020
UDM plan-3 H6 0.020
# ------------------------------------------------------
|
