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
|
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
2MD 2MD '. ' non-polymer 73 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MD
#
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
2MD O6 O O 0.000 0.000 0.000 0.000
2MD C6 C CR6 0.000 -0.519 0.245 1.076
2MD N1 N NR16 0.000 0.198 0.183 2.220
2MD HN1 H H 0.000 1.204 -0.077 2.186
2MD C2 C CR6 0.000 -0.392 0.459 3.417
2MD N2 N NH2 0.000 0.361 0.388 4.562
2MD HN22 H H 0.000 1.341 0.133 4.515
2MD HN21 H H 0.000 -0.057 0.589 5.462
2MD N3 N NRD6 0.000 -1.661 0.791 3.506
2MD C5 C CR56 0.000 -1.885 0.600 1.158
2MD C4 C CR56 0.000 -2.432 0.876 2.416
2MD N7 N NRD5 0.000 -2.877 0.756 0.247
2MD C8 C CR15 0.000 -3.973 1.098 0.857
2MD H8 H H 0.000 -4.922 1.288 0.372
2MD N9 N NR5 0.000 -3.747 1.183 2.201
2MD "C1'" C CH1 0.000 -4.733 1.540 3.223
2MD "H1'" H H 0.000 -4.483 1.068 4.183
2MD "O4'" O O2 0.000 -6.062 1.164 2.803
2MD "C2'" C CH1 0.000 -4.826 3.079 3.381
2MD "H2'" H H 0.000 -4.729 3.580 2.407
2MD "O2'" O OH1 0.000 -3.842 3.558 4.299
2MD "HO2'" H H 0.000 -3.919 4.518 4.382
2MD "C3'" C CH1 0.000 -6.255 3.261 3.956
2MD "H3'" H H 0.000 -6.746 4.131 3.498
2MD "O3'" O OH1 0.000 -6.207 3.406 5.377
2MD "HO3'" H H 0.000 -5.694 4.194 5.602
2MD "C4'" C CH1 0.000 -6.984 1.962 3.563
2MD "H4'" H H 0.000 -7.292 1.418 4.467
2MD "C5'" C CH2 0.000 -8.211 2.292 2.712
2MD "H5'1" H H 0.000 -7.897 2.822 1.811
2MD "H5'2" H H 0.000 -8.892 2.924 3.286
2MD "O5'" O O2 0.000 -8.877 1.081 2.347
2MD PA P P 0.000 -10.152 1.500 1.457
2MD O1A O OP -0.500 -11.047 2.373 2.255
2MD O2A O OP -0.500 -9.694 2.233 0.252
2MD O3B O O2 0.000 -10.952 0.177 1.009
2MD PB P P 0.000 -12.206 0.669 0.128
2MD O1B O OP -0.500 -13.069 1.554 0.947
2MD O2B O OP -0.500 -11.717 1.415 -1.057
2MD O3A O O2 0.000 -13.056 -0.609 -0.356
2MD C10 C CH2 0.000 -14.149 -0.111 -1.128
2MD H101 H H 0.000 -13.764 0.447 -1.985
2MD H102 H H 0.000 -14.760 0.550 -0.510
2MD C11 C CH1 0.000 -15.001 -1.282 -1.622
2MD H11 H H 0.000 -14.385 -1.945 -2.245
2MD C12 C CH1 0.000 -16.172 -0.747 -2.450
2MD H12 H H 0.000 -15.788 -0.162 -3.298
2MD S12 S SH1 0.000 -17.225 0.305 -1.413
2MD HS2 H H 0.000 -16.519 1.338 -0.956
2MD C13 C CH1 0.000 -16.989 -1.933 -2.973
2MD H13 H H 0.000 -16.385 -2.508 -3.690
2MD S13 S SH1 0.000 -18.488 -1.326 -3.793
2MD HS3 H H 0.000 -18.155 -0.544 -4.819
2MD C14 C CH1 0.000 -17.377 -2.829 -1.797
2MD H14 H H 0.000 -17.868 -3.738 -2.172
2MD C7 C CH1 0.000 -16.129 -3.212 -0.990
2MD H7 H H 0.000 -15.429 -3.781 -1.617
2MD O11 O O2 0.000 -15.500 -2.009 -0.503
2MD N8 N NH1 0.000 -16.571 -4.030 0.152
2MD HN8 H H 0.000 -16.097 -4.892 0.383
2MD C20 C CR6 0.000 -17.650 -3.593 0.904
2MD C16 C CR6 0.000 -18.513 -2.635 0.389
2MD N15 N NH1 0.000 -18.292 -2.105 -0.902
2MD HNF H H 0.000 -18.750 -1.256 -1.202
2MD N18 N NRD6 0.000 -17.869 -4.088 2.129
2MD C17 C CR6 0.000 -18.889 -3.680 2.853
2MD N16 N NH2 0.000 -19.079 -4.214 4.102
2MD HNG2 H H 0.000 -19.860 -3.912 4.674
2MD HNG1 H H 0.000 -18.440 -4.913 4.462
2MD N17 N NR16 0.000 -19.765 -2.746 2.390
2MD HNH H H 0.000 -20.566 -2.449 2.982
2MD C15 C CR6 0.000 -19.595 -2.206 1.164
2MD O14 O O 0.000 -20.371 -1.364 0.740
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
2MD O6 n/a C6 START
2MD C6 O6 C5 .
2MD N1 C6 C2 .
2MD HN1 N1 . .
2MD C2 N1 N3 .
2MD N2 C2 HN21 .
2MD HN22 N2 . .
2MD HN21 N2 . .
2MD N3 C2 . .
2MD C5 C6 N7 .
2MD C4 C5 . .
2MD N7 C5 C8 .
2MD C8 N7 N9 .
2MD H8 C8 . .
2MD N9 C8 "C1'" .
2MD "C1'" N9 "C2'" .
2MD "H1'" "C1'" . .
2MD "O4'" "C1'" . .
2MD "C2'" "C1'" "C3'" .
2MD "H2'" "C2'" . .
2MD "O2'" "C2'" "HO2'" .
2MD "HO2'" "O2'" . .
2MD "C3'" "C2'" "C4'" .
2MD "H3'" "C3'" . .
2MD "O3'" "C3'" "HO3'" .
2MD "HO3'" "O3'" . .
2MD "C4'" "C3'" "C5'" .
2MD "H4'" "C4'" . .
2MD "C5'" "C4'" "O5'" .
2MD "H5'1" "C5'" . .
2MD "H5'2" "C5'" . .
2MD "O5'" "C5'" PA .
2MD PA "O5'" O3B .
2MD O1A PA . .
2MD O2A PA . .
2MD O3B PA PB .
2MD PB O3B O3A .
2MD O1B PB . .
2MD O2B PB . .
2MD O3A PB C10 .
2MD C10 O3A C11 .
2MD H101 C10 . .
2MD H102 C10 . .
2MD C11 C10 C12 .
2MD H11 C11 . .
2MD C12 C11 C13 .
2MD H12 C12 . .
2MD S12 C12 HS2 .
2MD HS2 S12 . .
2MD C13 C12 C14 .
2MD H13 C13 . .
2MD S13 C13 HS3 .
2MD HS3 S13 . .
2MD C14 C13 C7 .
2MD H14 C14 . .
2MD C7 C14 N8 .
2MD H7 C7 . .
2MD O11 C7 . .
2MD N8 C7 C20 .
2MD HN8 N8 . .
2MD C20 N8 N18 .
2MD C16 C20 N15 .
2MD N15 C16 HNF .
2MD HNF N15 . .
2MD N18 C20 C17 .
2MD C17 N18 N17 .
2MD N16 C17 HNG1 .
2MD HNG2 N16 . .
2MD HNG1 N16 . .
2MD N17 C17 C15 .
2MD HNH N17 . .
2MD C15 N17 O14 .
2MD O14 C15 . END
2MD C11 O11 . ADD
2MD C14 N15 . ADD
2MD C16 C15 . ADD
2MD "C4'" "O4'" . ADD
2MD N9 C4 . ADD
2MD C4 N3 . 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
2MD PB O3B single 1.610 0.020
2MD O1B PB deloc 1.510 0.020
2MD O2B PB deloc 1.510 0.020
2MD O3A PB single 1.610 0.020
2MD O3B PA single 1.610 0.020
2MD C10 O3A single 1.426 0.020
2MD C11 C10 single 1.524 0.020
2MD H101 C10 single 1.092 0.020
2MD H102 C10 single 1.092 0.020
2MD C11 O11 single 1.426 0.020
2MD C12 C11 single 1.524 0.020
2MD H11 C11 single 1.099 0.020
2MD O11 C7 single 1.426 0.020
2MD S12 C12 single 1.790 0.020
2MD C13 C12 single 1.524 0.020
2MD H12 C12 single 1.099 0.020
2MD HS2 S12 single 1.330 0.020
2MD S13 C13 single 1.790 0.020
2MD C14 C13 single 1.524 0.020
2MD H13 C13 single 1.099 0.020
2MD HS3 S13 single 1.330 0.020
2MD C14 N15 single 1.450 0.020
2MD C7 C14 single 1.524 0.020
2MD H14 C14 single 1.099 0.020
2MD N15 C16 single 1.350 0.020
2MD HNF N15 single 1.010 0.020
2MD C16 C15 single 1.487 0.020
2MD C16 C20 double 1.487 0.020
2MD O14 C15 double 1.250 0.020
2MD C15 N17 single 1.337 0.020
2MD N17 C17 single 1.337 0.020
2MD HNH N17 single 1.040 0.020
2MD N16 C17 single 1.355 0.020
2MD C17 N18 double 1.350 0.020
2MD HNG1 N16 single 1.010 0.020
2MD HNG2 N16 single 1.010 0.020
2MD N18 C20 single 1.350 0.020
2MD C20 N8 single 1.350 0.020
2MD N8 C7 single 1.450 0.020
2MD HN8 N8 single 1.010 0.020
2MD H7 C7 single 1.099 0.020
2MD O1A PA deloc 1.510 0.020
2MD O2A PA deloc 1.510 0.020
2MD PA "O5'" single 1.610 0.020
2MD "O5'" "C5'" single 1.426 0.020
2MD "C5'" "C4'" single 1.524 0.020
2MD "H5'1" "C5'" single 1.092 0.020
2MD "H5'2" "C5'" single 1.092 0.020
2MD "C4'" "O4'" single 1.426 0.020
2MD "C4'" "C3'" single 1.524 0.020
2MD "H4'" "C4'" single 1.099 0.020
2MD "O4'" "C1'" single 1.426 0.020
2MD "C1'" N9 single 1.485 0.020
2MD "C2'" "C1'" single 1.524 0.020
2MD "H1'" "C1'" single 1.099 0.020
2MD N9 C4 single 1.337 0.020
2MD N9 C8 single 1.337 0.020
2MD C4 N3 single 1.355 0.020
2MD C4 C5 double 1.490 0.020
2MD N3 C2 double 1.350 0.020
2MD N2 C2 single 1.355 0.020
2MD C2 N1 single 1.337 0.020
2MD HN21 N2 single 1.010 0.020
2MD HN22 N2 single 1.010 0.020
2MD N1 C6 single 1.337 0.020
2MD HN1 N1 single 1.040 0.020
2MD C6 O6 double 1.250 0.020
2MD C5 C6 single 1.490 0.020
2MD N7 C5 single 1.350 0.020
2MD C8 N7 double 1.350 0.020
2MD H8 C8 single 1.083 0.020
2MD "O2'" "C2'" single 1.432 0.020
2MD "C3'" "C2'" single 1.524 0.020
2MD "H2'" "C2'" single 1.099 0.020
2MD "HO2'" "O2'" single 0.967 0.020
2MD "O3'" "C3'" single 1.432 0.020
2MD "H3'" "C3'" single 1.099 0.020
2MD "HO3'" "O3'" 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
2MD O6 C6 N1 120.000 3.000
2MD O6 C6 C5 120.000 3.000
2MD N1 C6 C5 120.000 3.000
2MD C6 N1 HN1 120.000 3.000
2MD C6 N1 C2 120.000 3.000
2MD HN1 N1 C2 120.000 3.000
2MD N1 C2 N2 120.000 3.000
2MD N1 C2 N3 120.000 3.000
2MD N2 C2 N3 120.000 3.000
2MD C2 N2 HN22 120.000 3.000
2MD C2 N2 HN21 120.000 3.000
2MD HN22 N2 HN21 120.000 3.000
2MD C2 N3 C4 120.000 3.000
2MD C6 C5 C4 120.000 3.000
2MD C6 C5 N7 132.000 3.000
2MD C4 C5 N7 108.000 3.000
2MD C5 C4 N9 108.000 3.000
2MD C5 C4 N3 120.000 3.000
2MD N9 C4 N3 132.000 3.000
2MD C5 N7 C8 108.000 3.000
2MD N7 C8 H8 126.000 3.000
2MD N7 C8 N9 108.000 3.000
2MD H8 C8 N9 126.000 3.000
2MD C8 N9 "C1'" 126.000 3.000
2MD C8 N9 C4 108.000 3.000
2MD "C1'" N9 C4 126.000 3.000
2MD N9 "C1'" "H1'" 109.470 3.000
2MD N9 "C1'" "O4'" 109.470 3.000
2MD N9 "C1'" "C2'" 109.470 3.000
2MD "H1'" "C1'" "O4'" 109.470 3.000
2MD "H1'" "C1'" "C2'" 108.340 3.000
2MD "O4'" "C1'" "C2'" 109.470 3.000
2MD "C1'" "O4'" "C4'" 111.800 3.000
2MD "C1'" "C2'" "H2'" 108.340 3.000
2MD "C1'" "C2'" "O2'" 109.470 3.000
2MD "C1'" "C2'" "C3'" 111.000 3.000
2MD "H2'" "C2'" "O2'" 109.470 3.000
2MD "H2'" "C2'" "C3'" 108.340 3.000
2MD "O2'" "C2'" "C3'" 109.470 3.000
2MD "C2'" "O2'" "HO2'" 109.470 3.000
2MD "C2'" "C3'" "H3'" 108.340 3.000
2MD "C2'" "C3'" "O3'" 109.470 3.000
2MD "C2'" "C3'" "C4'" 111.000 3.000
2MD "H3'" "C3'" "O3'" 109.470 3.000
2MD "H3'" "C3'" "C4'" 108.340 3.000
2MD "O3'" "C3'" "C4'" 109.470 3.000
2MD "C3'" "O3'" "HO3'" 109.470 3.000
2MD "C3'" "C4'" "H4'" 108.340 3.000
2MD "C3'" "C4'" "C5'" 111.000 3.000
2MD "C3'" "C4'" "O4'" 109.470 3.000
2MD "H4'" "C4'" "C5'" 108.340 3.000
2MD "H4'" "C4'" "O4'" 109.470 3.000
2MD "C5'" "C4'" "O4'" 109.470 3.000
2MD "C4'" "C5'" "H5'1" 109.470 3.000
2MD "C4'" "C5'" "H5'2" 109.470 3.000
2MD "C4'" "C5'" "O5'" 109.470 3.000
2MD "H5'1" "C5'" "H5'2" 107.900 3.000
2MD "H5'1" "C5'" "O5'" 109.470 3.000
2MD "H5'2" "C5'" "O5'" 109.470 3.000
2MD "C5'" "O5'" PA 120.500 3.000
2MD "O5'" PA O1A 108.200 3.000
2MD "O5'" PA O2A 108.200 3.000
2MD "O5'" PA O3B 102.600 3.000
2MD O1A PA O2A 119.900 3.000
2MD O1A PA O3B 108.200 3.000
2MD O2A PA O3B 108.200 3.000
2MD PA O3B PB 120.500 3.000
2MD O3B PB O1B 108.200 3.000
2MD O3B PB O2B 108.200 3.000
2MD O3B PB O3A 102.600 3.000
2MD O1B PB O2B 119.900 3.000
2MD O1B PB O3A 108.200 3.000
2MD O2B PB O3A 108.200 3.000
2MD PB O3A C10 120.500 3.000
2MD O3A C10 H101 109.470 3.000
2MD O3A C10 H102 109.470 3.000
2MD O3A C10 C11 109.470 3.000
2MD H101 C10 H102 107.900 3.000
2MD H101 C10 C11 109.470 3.000
2MD H102 C10 C11 109.470 3.000
2MD C10 C11 H11 108.340 3.000
2MD C10 C11 C12 111.000 3.000
2MD C10 C11 O11 109.470 3.000
2MD H11 C11 C12 108.340 3.000
2MD H11 C11 O11 109.470 3.000
2MD C12 C11 O11 109.470 3.000
2MD C11 C12 H12 108.340 3.000
2MD C11 C12 S12 109.500 3.000
2MD C11 C12 C13 111.000 3.000
2MD H12 C12 S12 109.500 3.000
2MD H12 C12 C13 108.340 3.000
2MD S12 C12 C13 109.500 3.000
2MD C12 S12 HS2 109.500 3.000
2MD C12 C13 H13 108.340 3.000
2MD C12 C13 S13 109.500 3.000
2MD C12 C13 C14 111.000 3.000
2MD H13 C13 S13 109.500 3.000
2MD H13 C13 C14 108.340 3.000
2MD S13 C13 C14 109.500 3.000
2MD C13 S13 HS3 109.500 3.000
2MD C13 C14 H14 108.340 3.000
2MD C13 C14 C7 111.000 3.000
2MD C13 C14 N15 110.000 3.000
2MD H14 C14 C7 108.340 3.000
2MD H14 C14 N15 108.550 3.000
2MD C7 C14 N15 110.000 3.000
2MD C14 C7 H7 108.340 3.000
2MD C14 C7 O11 109.470 3.000
2MD C14 C7 N8 110.000 3.000
2MD H7 C7 O11 109.470 3.000
2MD H7 C7 N8 108.550 3.000
2MD O11 C7 N8 109.500 3.000
2MD C7 O11 C11 111.800 3.000
2MD C7 N8 HN8 118.500 3.000
2MD C7 N8 C20 120.000 3.000
2MD HN8 N8 C20 120.000 3.000
2MD N8 C20 C16 120.000 3.000
2MD N8 C20 N18 120.000 3.000
2MD C16 C20 N18 120.000 3.000
2MD C20 C16 N15 120.000 3.000
2MD C20 C16 C15 120.000 3.000
2MD N15 C16 C15 120.000 3.000
2MD C16 N15 HNF 120.000 3.000
2MD C16 N15 C14 120.000 3.000
2MD HNF N15 C14 118.500 3.000
2MD C20 N18 C17 120.000 3.000
2MD N18 C17 N16 120.000 3.000
2MD N18 C17 N17 120.000 3.000
2MD N16 C17 N17 120.000 3.000
2MD C17 N16 HNG2 120.000 3.000
2MD C17 N16 HNG1 120.000 3.000
2MD HNG2 N16 HNG1 120.000 3.000
2MD C17 N17 HNH 120.000 3.000
2MD C17 N17 C15 120.000 3.000
2MD HNH N17 C15 120.000 3.000
2MD N17 C15 O14 120.000 3.000
2MD N17 C15 C16 120.000 3.000
2MD O14 C15 C16 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
2MD CONST_1 O6 C6 N1 C2 180.000 0.000 0
2MD CONST_2 C6 N1 C2 N3 0.000 0.000 0
2MD CONST_3 N1 C2 N2 HN21 -179.977 0.000 0
2MD CONST_4 N1 C2 N3 C4 0.000 0.000 0
2MD CONST_5 O6 C6 C5 N7 0.000 0.000 0
2MD CONST_6 C6 C5 C4 N9 180.000 0.000 0
2MD CONST_7 C5 C4 N3 C2 0.000 0.000 0
2MD CONST_8 C6 C5 N7 C8 180.000 0.000 0
2MD CONST_9 C5 N7 C8 N9 0.000 0.000 0
2MD CONST_10 N7 C8 N9 "C1'" 180.000 0.000 0
2MD CONST_11 C8 N9 C4 C5 0.000 0.000 0
2MD var_1 C8 N9 "C1'" "C2'" -85.649 20.000 1
2MD var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
2MD var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
2MD var_4 "C1'" "C2'" "O2'" "HO2'" -179.978 20.000 1
2MD var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
2MD var_6 "C2'" "C3'" "O3'" "HO3'" 61.411 20.000 1
2MD var_7 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
2MD var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2MD var_9 "C3'" "C4'" "C5'" "O5'" 179.713 20.000 3
2MD var_10 "C4'" "C5'" "O5'" PA -179.978 20.000 1
2MD var_11 "C5'" "O5'" PA O3B -180.000 20.000 1
2MD var_12 "O5'" PA O3B PB 179.996 20.000 1
2MD var_13 PA O3B PB O3A -179.973 20.000 1
2MD var_14 O3B PB O3A C10 -179.996 20.000 1
2MD var_15 PB O3A C10 C11 179.985 20.000 1
2MD var_16 O3A C10 C11 C12 -179.986 20.000 3
2MD var_17 C10 C11 O11 C7 180.000 20.000 1
2MD var_18 C10 C11 C12 C13 180.000 20.000 3
2MD var_19 C11 C12 S12 HS2 60.663 20.000 1
2MD var_20 C11 C12 C13 C14 60.000 20.000 3
2MD var_21 C12 C13 S13 HS3 60.355 20.000 1
2MD var_22 C12 C13 C14 C7 -60.000 20.000 3
2MD var_23 C13 C14 N15 C16 180.000 20.000 3
2MD var_24 C13 C14 C7 N8 180.000 20.000 3
2MD var_25 C14 C7 O11 C11 -60.000 20.000 1
2MD var_26 C14 C7 N8 C20 -60.000 20.000 3
2MD var_27 C7 N8 C20 N18 -150.000 20.000 1
2MD CONST_12 N8 C20 C16 N15 0.000 0.000 0
2MD CONST_13 C20 C16 C15 N17 0.000 0.000 0
2MD var_28 C20 C16 N15 C14 30.000 20.000 1
2MD CONST_14 N8 C20 N18 C17 180.000 0.000 0
2MD CONST_15 C20 N18 C17 N17 0.000 0.000 0
2MD CONST_16 N18 C17 N16 HNG1 0.055 0.000 0
2MD CONST_17 N18 C17 N17 C15 0.000 0.000 0
2MD CONST_18 C17 N17 C15 O14 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
2MD chir_01 C11 C10 O11 C12 negativ
2MD chir_02 C12 C11 S12 C13 positiv
2MD chir_03 C13 C12 S13 C14 positiv
2MD chir_04 C14 C13 N15 C7 positiv
2MD chir_05 C7 O11 C14 N8 positiv
2MD chir_06 "C4'" "C5'" "O4'" "C3'" negativ
2MD chir_07 "C1'" "O4'" N9 "C2'" negativ
2MD chir_08 "C2'" "C1'" "O2'" "C3'" positiv
2MD chir_09 "C3'" "C4'" "C2'" "O3'" 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
2MD plan-1 N15 0.020
2MD plan-1 C14 0.020
2MD plan-1 C16 0.020
2MD plan-1 HNF 0.020
2MD plan-2 C16 0.020
2MD plan-2 N15 0.020
2MD plan-2 C15 0.020
2MD plan-2 C20 0.020
2MD plan-2 N17 0.020
2MD plan-2 C17 0.020
2MD plan-2 N18 0.020
2MD plan-2 O14 0.020
2MD plan-2 HNH 0.020
2MD plan-2 N16 0.020
2MD plan-2 N8 0.020
2MD plan-2 HNF 0.020
2MD plan-2 HNG2 0.020
2MD plan-2 HNG1 0.020
2MD plan-2 HN8 0.020
2MD plan-3 N16 0.020
2MD plan-3 C17 0.020
2MD plan-3 HNG1 0.020
2MD plan-3 HNG2 0.020
2MD plan-4 N8 0.020
2MD plan-4 C20 0.020
2MD plan-4 C7 0.020
2MD plan-4 HN8 0.020
2MD plan-5 N9 0.020
2MD plan-5 "C1'" 0.020
2MD plan-5 C4 0.020
2MD plan-5 C8 0.020
2MD plan-5 N7 0.020
2MD plan-5 N3 0.020
2MD plan-5 C5 0.020
2MD plan-5 C2 0.020
2MD plan-5 N1 0.020
2MD plan-5 C6 0.020
2MD plan-5 N2 0.020
2MD plan-5 HN1 0.020
2MD plan-5 O6 0.020
2MD plan-5 H8 0.020
2MD plan-5 HN22 0.020
2MD plan-5 HN21 0.020
2MD plan-6 N2 0.020
2MD plan-6 C2 0.020
2MD plan-6 HN21 0.020
2MD plan-6 HN22 0.020
# ------------------------------------------------------
|
