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
|
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
DM3 DM3 '6-DEOXYDAUNOMYCIN ' non-polymer 66 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM3
#
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
DM3 O19 O O 0.000 0.000 0.000 0.000
DM3 C19 C CR6 0.000 -0.860 0.339 -0.789
DM3 C20 C CR66 0.000 -0.493 0.980 -2.070
DM3 C5 C CR66 0.000 -1.458 1.108 -3.086
DM3 C4 C CR6 0.000 -1.110 1.708 -4.298
DM3 O4 O O2 0.000 -2.029 1.831 -5.286
DM3 C21 C CH3 0.000 -1.376 2.484 -6.378
DM3 H213 H H 0.000 -1.029 3.435 -6.066
DM3 H212 H H 0.000 -0.555 1.897 -6.701
DM3 H211 H H 0.000 -2.060 2.603 -7.179
DM3 C3 C CR16 0.000 0.186 2.185 -4.482
DM3 H3 H H 0.000 0.457 2.657 -5.419
DM3 C2 C CR16 0.000 1.124 2.061 -3.481
DM3 H2 H H 0.000 2.128 2.435 -3.638
DM3 C1 C CR16 0.000 0.795 1.462 -2.276
DM3 H1 H H 0.000 1.539 1.371 -1.495
DM3 C18 C CR66 0.000 -2.289 0.115 -0.480
DM3 C7 C CR66 0.000 -3.251 0.240 -1.501
DM3 C6 C CR6 0.000 -2.823 0.591 -2.869
DM3 O6 O O 0.000 -3.588 0.458 -3.805
DM3 C17 C CR16 0.000 -2.696 -0.216 0.803
DM3 H17 H H 0.000 -1.959 -0.315 1.591
DM3 C16 C CR6 0.000 -4.043 -0.423 1.090
DM3 C9 C CR6 0.000 -4.987 -0.300 0.097
DM3 C8 C CR6 0.000 -4.596 0.029 -1.204
DM3 O8 O OH1 0.000 -5.528 0.146 -2.181
DM3 HO8 H H 0.000 -5.878 1.047 -2.185
DM3 C15 C CH2 0.000 -4.402 -0.786 2.507
DM3 H151 H H 0.000 -3.814 -0.167 3.189
DM3 H152 H H 0.000 -4.161 -1.838 2.674
DM3 C12 C CT 0.000 -5.890 -0.556 2.763
DM3 O12 O OH1 0.000 -6.250 -1.099 4.034
DM3 HO12 H H 0.000 -5.735 -0.665 4.727
DM3 C13 C C 0.000 -6.186 0.921 2.739
DM3 C14 C CH3 0.000 -7.388 1.460 3.473
DM3 H143 H H 0.000 -8.269 1.017 3.085
DM3 H142 H H 0.000 -7.305 1.233 4.504
DM3 H141 H H 0.000 -7.439 2.511 3.347
DM3 O13 O O 0.000 -5.461 1.673 2.133
DM3 C11 C CH2 0.000 -6.683 -1.260 1.655
DM3 H111 H H 0.000 -7.747 -1.259 1.899
DM3 H112 H H 0.000 -6.337 -2.290 1.545
DM3 C10 C CH1 0.000 -6.458 -0.505 0.347
DM3 H10 H H 0.000 -6.955 0.474 0.406
DM3 O10 O O2 0.000 -7.020 -1.253 -0.731
DM3 "C1'" C CH1 0.000 -8.151 -0.518 -1.201
DM3 "H1'" H H 0.000 -7.871 0.536 -1.335
DM3 "O5'" O O2 0.000 -9.206 -0.611 -0.247
DM3 "C5'" C CH1 0.000 -9.417 -1.991 0.034
DM3 "H5'" H H 0.000 -8.462 -2.458 0.312
DM3 "C6'" C CH3 0.000 -10.407 -2.129 1.192
DM3 "H6'3" H H 0.000 -11.329 -1.681 0.925
DM3 "H6'2" H H 0.000 -10.562 -3.155 1.405
DM3 "H6'1" H H 0.000 -10.016 -1.647 2.051
DM3 "C4'" C CH1 0.000 -9.983 -2.689 -1.206
DM3 "H4'" H H 0.000 -10.162 -3.750 -0.980
DM3 "O4'" O OH1 0.000 -11.210 -2.068 -1.588
DM3 "HO4'" H H 0.000 -11.847 -2.142 -0.865
DM3 "C3'" C CH1 0.000 -8.971 -2.573 -2.350
DM3 "H3'" H H 0.000 -8.065 -3.142 -2.100
DM3 "N3'" N NH2 0.000 -9.558 -3.102 -3.589
DM3 "HN'2" H H 0.000 -10.498 -3.479 -3.589
DM3 "HN'1" H H 0.000 -9.027 -3.092 -4.452
DM3 "C2'" C CH2 0.000 -8.613 -1.096 -2.541
DM3 "H2'2" H H 0.000 -9.489 -0.548 -2.892
DM3 "H2'1" H H 0.000 -7.809 -1.004 -3.275
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
DM3 O19 n/a C19 START
DM3 C19 O19 C18 .
DM3 C20 C19 C1 .
DM3 C5 C20 C4 .
DM3 C4 C5 C3 .
DM3 O4 C4 C21 .
DM3 C21 O4 H211 .
DM3 H213 C21 . .
DM3 H212 C21 . .
DM3 H211 C21 . .
DM3 C3 C4 C2 .
DM3 H3 C3 . .
DM3 C2 C3 H2 .
DM3 H2 C2 . .
DM3 C1 C20 H1 .
DM3 H1 C1 . .
DM3 C18 C19 C17 .
DM3 C7 C18 C6 .
DM3 C6 C7 O6 .
DM3 O6 C6 . .
DM3 C17 C18 C16 .
DM3 H17 C17 . .
DM3 C16 C17 C15 .
DM3 C9 C16 C8 .
DM3 C8 C9 O8 .
DM3 O8 C8 HO8 .
DM3 HO8 O8 . .
DM3 C15 C16 C12 .
DM3 H151 C15 . .
DM3 H152 C15 . .
DM3 C12 C15 C11 .
DM3 O12 C12 HO12 .
DM3 HO12 O12 . .
DM3 C13 C12 O13 .
DM3 C14 C13 H141 .
DM3 H143 C14 . .
DM3 H142 C14 . .
DM3 H141 C14 . .
DM3 O13 C13 . .
DM3 C11 C12 C10 .
DM3 H111 C11 . .
DM3 H112 C11 . .
DM3 C10 C11 O10 .
DM3 H10 C10 . .
DM3 O10 C10 "C1'" .
DM3 "C1'" O10 "O5'" .
DM3 "H1'" "C1'" . .
DM3 "O5'" "C1'" "C5'" .
DM3 "C5'" "O5'" "C4'" .
DM3 "H5'" "C5'" . .
DM3 "C6'" "C5'" "H6'1" .
DM3 "H6'3" "C6'" . .
DM3 "H6'2" "C6'" . .
DM3 "H6'1" "C6'" . .
DM3 "C4'" "C5'" "C3'" .
DM3 "H4'" "C4'" . .
DM3 "O4'" "C4'" "HO4'" .
DM3 "HO4'" "O4'" . .
DM3 "C3'" "C4'" "C2'" .
DM3 "H3'" "C3'" . .
DM3 "N3'" "C3'" "HN'1" .
DM3 "HN'2" "N3'" . .
DM3 "HN'1" "N3'" . .
DM3 "C2'" "C3'" "H2'1" .
DM3 "H2'2" "C2'" . .
DM3 "H2'1" "C2'" . END
DM3 C1 C2 . ADD
DM3 C5 C6 . ADD
DM3 C7 C8 . ADD
DM3 C9 C10 . ADD
DM3 "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
DM3 C1 C2 double 1.390 0.020
DM3 C1 C20 single 1.390 0.020
DM3 H1 C1 single 1.083 0.020
DM3 C2 C3 single 1.390 0.020
DM3 H2 C2 single 1.083 0.020
DM3 C3 C4 double 1.390 0.020
DM3 H3 C3 single 1.083 0.020
DM3 O4 C4 single 1.370 0.020
DM3 C4 C5 single 1.490 0.020
DM3 C21 O4 single 1.426 0.020
DM3 C5 C6 single 1.490 0.020
DM3 C5 C20 double 1.490 0.020
DM3 O6 C6 double 1.250 0.020
DM3 C6 C7 single 1.490 0.020
DM3 C7 C8 double 1.490 0.020
DM3 C7 C18 single 1.490 0.020
DM3 O8 C8 single 1.362 0.020
DM3 C8 C9 single 1.487 0.020
DM3 HO8 O8 single 0.967 0.020
DM3 C9 C10 single 1.480 0.020
DM3 C9 C16 double 1.487 0.020
DM3 O10 C10 single 1.426 0.020
DM3 C10 C11 single 1.524 0.020
DM3 H10 C10 single 1.099 0.020
DM3 "C1'" O10 single 1.426 0.020
DM3 C11 C12 single 1.524 0.020
DM3 H111 C11 single 1.092 0.020
DM3 H112 C11 single 1.092 0.020
DM3 O12 C12 single 1.432 0.020
DM3 C13 C12 single 1.507 0.020
DM3 C12 C15 single 1.524 0.020
DM3 HO12 O12 single 0.967 0.020
DM3 O13 C13 double 1.220 0.020
DM3 C14 C13 single 1.500 0.020
DM3 H141 C14 single 1.059 0.020
DM3 H142 C14 single 1.059 0.020
DM3 H143 C14 single 1.059 0.020
DM3 C15 C16 single 1.511 0.020
DM3 H151 C15 single 1.092 0.020
DM3 H152 C15 single 1.092 0.020
DM3 C16 C17 single 1.390 0.020
DM3 C17 C18 double 1.390 0.020
DM3 H17 C17 single 1.083 0.020
DM3 C18 C19 single 1.490 0.020
DM3 C19 O19 double 1.250 0.020
DM3 C20 C19 single 1.490 0.020
DM3 H211 C21 single 1.059 0.020
DM3 H212 C21 single 1.059 0.020
DM3 H213 C21 single 1.059 0.020
DM3 "C1'" "C2'" single 1.524 0.020
DM3 "O5'" "C1'" single 1.426 0.020
DM3 "H1'" "C1'" single 1.099 0.020
DM3 "C2'" "C3'" single 1.524 0.020
DM3 "H2'1" "C2'" single 1.092 0.020
DM3 "H2'2" "C2'" single 1.092 0.020
DM3 "N3'" "C3'" single 1.450 0.020
DM3 "C3'" "C4'" single 1.524 0.020
DM3 "H3'" "C3'" single 1.099 0.020
DM3 "HN'1" "N3'" single 1.010 0.020
DM3 "HN'2" "N3'" single 1.010 0.020
DM3 "O4'" "C4'" single 1.432 0.020
DM3 "C4'" "C5'" single 1.524 0.020
DM3 "H4'" "C4'" single 1.099 0.020
DM3 "HO4'" "O4'" single 0.967 0.020
DM3 "C5'" "O5'" single 1.426 0.020
DM3 "C6'" "C5'" single 1.524 0.020
DM3 "H5'" "C5'" single 1.099 0.020
DM3 "H6'1" "C6'" single 1.059 0.020
DM3 "H6'2" "C6'" single 1.059 0.020
DM3 "H6'3" "C6'" 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
DM3 O19 C19 C20 120.000 3.000
DM3 O19 C19 C18 120.000 3.000
DM3 C20 C19 C18 120.000 3.000
DM3 C19 C20 C5 120.000 3.000
DM3 C19 C20 C1 120.000 3.000
DM3 C5 C20 C1 120.000 3.000
DM3 C20 C5 C4 120.000 3.000
DM3 C20 C5 C6 120.000 3.000
DM3 C4 C5 C6 120.000 3.000
DM3 C5 C4 O4 120.000 3.000
DM3 C5 C4 C3 120.000 3.000
DM3 O4 C4 C3 120.000 3.000
DM3 C4 O4 C21 120.000 3.000
DM3 O4 C21 H213 109.470 3.000
DM3 O4 C21 H212 109.470 3.000
DM3 O4 C21 H211 109.470 3.000
DM3 H213 C21 H212 109.470 3.000
DM3 H213 C21 H211 109.470 3.000
DM3 H212 C21 H211 109.470 3.000
DM3 C4 C3 H3 120.000 3.000
DM3 C4 C3 C2 120.000 3.000
DM3 H3 C3 C2 120.000 3.000
DM3 C3 C2 H2 120.000 3.000
DM3 C3 C2 C1 120.000 3.000
DM3 H2 C2 C1 120.000 3.000
DM3 C20 C1 H1 120.000 3.000
DM3 C20 C1 C2 120.000 3.000
DM3 H1 C1 C2 120.000 3.000
DM3 C19 C18 C7 120.000 3.000
DM3 C19 C18 C17 120.000 3.000
DM3 C7 C18 C17 120.000 3.000
DM3 C18 C7 C6 120.000 3.000
DM3 C18 C7 C8 120.000 3.000
DM3 C6 C7 C8 120.000 3.000
DM3 C7 C6 O6 120.000 3.000
DM3 C7 C6 C5 120.000 3.000
DM3 O6 C6 C5 120.000 3.000
DM3 C18 C17 H17 120.000 3.000
DM3 C18 C17 C16 120.000 3.000
DM3 H17 C17 C16 120.000 3.000
DM3 C17 C16 C9 120.000 3.000
DM3 C17 C16 C15 120.000 3.000
DM3 C9 C16 C15 120.000 3.000
DM3 C16 C9 C8 120.000 3.000
DM3 C16 C9 C10 120.000 3.000
DM3 C8 C9 C10 120.000 3.000
DM3 C9 C8 O8 120.000 3.000
DM3 C9 C8 C7 120.000 3.000
DM3 O8 C8 C7 120.000 3.000
DM3 C8 O8 HO8 109.470 3.000
DM3 C16 C15 H151 109.470 3.000
DM3 C16 C15 H152 109.470 3.000
DM3 C16 C15 C12 109.470 3.000
DM3 H151 C15 H152 107.900 3.000
DM3 H151 C15 C12 109.470 3.000
DM3 H152 C15 C12 109.470 3.000
DM3 C15 C12 O12 109.470 3.000
DM3 C15 C12 C13 109.470 3.000
DM3 C15 C12 C11 111.000 3.000
DM3 O12 C12 C13 109.470 3.000
DM3 O12 C12 C11 109.470 3.000
DM3 C13 C12 C11 109.470 3.000
DM3 C12 O12 HO12 109.470 3.000
DM3 C12 C13 C14 120.000 3.000
DM3 C12 C13 O13 120.500 3.000
DM3 C14 C13 O13 123.000 3.000
DM3 C13 C14 H143 109.470 3.000
DM3 C13 C14 H142 109.470 3.000
DM3 C13 C14 H141 109.470 3.000
DM3 H143 C14 H142 109.470 3.000
DM3 H143 C14 H141 109.470 3.000
DM3 H142 C14 H141 109.470 3.000
DM3 C12 C11 H111 109.470 3.000
DM3 C12 C11 H112 109.470 3.000
DM3 C12 C11 C10 111.000 3.000
DM3 H111 C11 H112 107.900 3.000
DM3 H111 C11 C10 109.470 3.000
DM3 H112 C11 C10 109.470 3.000
DM3 C11 C10 H10 108.340 3.000
DM3 C11 C10 O10 109.470 3.000
DM3 C11 C10 C9 109.470 3.000
DM3 H10 C10 O10 109.470 3.000
DM3 H10 C10 C9 109.470 3.000
DM3 O10 C10 C9 109.470 3.000
DM3 C10 O10 "C1'" 111.800 3.000
DM3 O10 "C1'" "H1'" 109.470 3.000
DM3 O10 "C1'" "O5'" 109.470 3.000
DM3 O10 "C1'" "C2'" 109.470 3.000
DM3 "H1'" "C1'" "O5'" 109.470 3.000
DM3 "H1'" "C1'" "C2'" 108.340 3.000
DM3 "O5'" "C1'" "C2'" 109.470 3.000
DM3 "C1'" "O5'" "C5'" 111.800 3.000
DM3 "O5'" "C5'" "H5'" 109.470 3.000
DM3 "O5'" "C5'" "C6'" 109.470 3.000
DM3 "O5'" "C5'" "C4'" 109.470 3.000
DM3 "H5'" "C5'" "C6'" 108.340 3.000
DM3 "H5'" "C5'" "C4'" 108.340 3.000
DM3 "C6'" "C5'" "C4'" 111.000 3.000
DM3 "C5'" "C6'" "H6'3" 109.470 3.000
DM3 "C5'" "C6'" "H6'2" 109.470 3.000
DM3 "C5'" "C6'" "H6'1" 109.470 3.000
DM3 "H6'3" "C6'" "H6'2" 109.470 3.000
DM3 "H6'3" "C6'" "H6'1" 109.470 3.000
DM3 "H6'2" "C6'" "H6'1" 109.470 3.000
DM3 "C5'" "C4'" "H4'" 108.340 3.000
DM3 "C5'" "C4'" "O4'" 109.470 3.000
DM3 "C5'" "C4'" "C3'" 111.000 3.000
DM3 "H4'" "C4'" "O4'" 109.470 3.000
DM3 "H4'" "C4'" "C3'" 108.340 3.000
DM3 "O4'" "C4'" "C3'" 109.470 3.000
DM3 "C4'" "O4'" "HO4'" 109.470 3.000
DM3 "C4'" "C3'" "H3'" 108.340 3.000
DM3 "C4'" "C3'" "N3'" 109.470 3.000
DM3 "C4'" "C3'" "C2'" 111.000 3.000
DM3 "H3'" "C3'" "N3'" 109.470 3.000
DM3 "H3'" "C3'" "C2'" 108.340 3.000
DM3 "N3'" "C3'" "C2'" 109.470 3.000
DM3 "C3'" "N3'" "HN'2" 120.000 3.000
DM3 "C3'" "N3'" "HN'1" 120.000 3.000
DM3 "HN'2" "N3'" "HN'1" 120.000 3.000
DM3 "C3'" "C2'" "H2'2" 109.470 3.000
DM3 "C3'" "C2'" "H2'1" 109.470 3.000
DM3 "C3'" "C2'" "C1'" 111.000 3.000
DM3 "H2'2" "C2'" "H2'1" 107.900 3.000
DM3 "H2'2" "C2'" "C1'" 109.470 3.000
DM3 "H2'1" "C2'" "C1'" 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
DM3 CONST_1 O19 C19 C20 C1 0.000 0.000 0
DM3 CONST_2 C19 C20 C5 C4 180.000 0.000 0
DM3 CONST_3 C20 C5 C6 C7 0.000 0.000 0
DM3 CONST_4 C20 C5 C4 C3 0.000 0.000 0
DM3 var_1 C5 C4 O4 C21 179.690 20.000 1
DM3 var_2 C4 O4 C21 H211 -179.944 20.000 1
DM3 CONST_5 C5 C4 C3 C2 0.000 0.000 0
DM3 CONST_6 C4 C3 C2 C1 0.000 0.000 0
DM3 CONST_7 C19 C20 C1 C2 180.000 0.000 0
DM3 CONST_8 C20 C1 C2 C3 0.000 0.000 0
DM3 CONST_9 O19 C19 C18 C17 0.000 0.000 0
DM3 CONST_10 C19 C18 C7 C6 0.000 0.000 0
DM3 CONST_11 C18 C7 C8 C9 0.000 0.000 0
DM3 CONST_12 C18 C7 C6 O6 180.000 0.000 0
DM3 CONST_13 C19 C18 C17 C16 180.000 0.000 0
DM3 CONST_14 C18 C17 C16 C15 180.000 0.000 0
DM3 CONST_15 C17 C16 C9 C8 0.000 0.000 0
DM3 var_3 C16 C9 C10 C11 -30.000 20.000 1
DM3 CONST_16 C16 C9 C8 O8 180.000 0.000 0
DM3 var_4 C9 C8 O8 HO8 86.918 20.000 1
DM3 var_5 C17 C16 C15 C12 150.000 20.000 2
DM3 var_6 C16 C15 C12 C11 60.000 20.000 1
DM3 var_7 C15 C12 O12 HO12 60.020 20.000 1
DM3 var_8 C15 C12 C13 O13 24.267 20.000 1
DM3 var_9 C12 C13 C14 H141 -179.965 20.000 1
DM3 var_10 C15 C12 C11 C10 -60.000 20.000 1
DM3 var_11 C12 C11 C10 O10 180.000 20.000 3
DM3 var_12 C11 C10 O10 "C1'" 111.036 20.000 1
DM3 var_13 C10 O10 "C1'" "O5'" -72.120 20.000 1
DM3 var_14 O10 "C1'" "C2'" "C3'" 60.000 20.000 3
DM3 var_15 O10 "C1'" "O5'" "C5'" -60.000 20.000 1
DM3 var_16 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
DM3 var_17 "O5'" "C5'" "C6'" "H6'1" -59.778 20.000 3
DM3 var_18 "O5'" "C5'" "C4'" "C3'" 60.000 20.000 3
DM3 var_19 "C5'" "C4'" "O4'" "HO4'" -60.344 20.000 1
DM3 var_20 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
DM3 var_21 "C4'" "C3'" "N3'" "HN'1" 179.260 20.000 1
DM3 var_22 "C4'" "C3'" "C2'" "C1'" 60.000 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
DM3 chir_01 C10 C9 O10 C11 negativ
DM3 chir_02 C12 C11 O12 C13 positiv
DM3 chir_03 "C1'" O10 "C2'" "O5'" negativ
DM3 chir_04 "C3'" "C2'" "N3'" "C4'" positiv
DM3 chir_05 "C4'" "C3'" "O4'" "C5'" positiv
DM3 chir_06 "C5'" "C4'" "O5'" "C6'" 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
DM3 plan-1 C1 0.020
DM3 plan-1 C2 0.020
DM3 plan-1 C20 0.020
DM3 plan-1 H1 0.020
DM3 plan-1 C3 0.020
DM3 plan-1 C4 0.020
DM3 plan-1 H2 0.020
DM3 plan-1 H3 0.020
DM3 plan-1 O4 0.020
DM3 plan-1 C5 0.020
DM3 plan-1 C6 0.020
DM3 plan-1 C19 0.020
DM3 plan-1 O6 0.020
DM3 plan-1 C7 0.020
DM3 plan-1 C8 0.020
DM3 plan-1 C18 0.020
DM3 plan-1 C9 0.020
DM3 plan-1 C16 0.020
DM3 plan-1 C17 0.020
DM3 plan-1 O8 0.020
DM3 plan-1 C10 0.020
DM3 plan-1 C15 0.020
DM3 plan-1 H17 0.020
DM3 plan-1 O19 0.020
DM3 plan-2 C13 0.020
DM3 plan-2 C12 0.020
DM3 plan-2 O13 0.020
DM3 plan-2 C14 0.020
DM3 plan-3 "N3'" 0.020
DM3 plan-3 "C3'" 0.020
DM3 plan-3 "HN'1" 0.020
DM3 plan-3 "HN'2" 0.020
# ------------------------------------------------------
|
