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
|
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
DM7 DM7 '4'-DEOXY-4'-IODODOXORUBICIN ' non-polymer 68 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM7
#
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
DM7 "I4'" I I 0.000 0.000 0.000 0.000
DM7 "C4'" C CH1 0.000 -1.746 -0.068 -1.272
DM7 "H4'" H H 0.000 -1.437 -0.001 -2.325
DM7 "C3'" C CH1 0.000 -2.498 -1.384 -1.042
DM7 "H3'" H H 0.000 -3.324 -1.468 -1.763
DM7 "N3'" N NT3 1.000 -1.578 -2.517 -1.213
DM7 "HN'3" H H 0.000 -1.205 -2.510 -2.174
DM7 "HN'2" H H 0.000 -0.803 -2.429 -0.538
DM7 "HN'1" H H 0.000 -2.088 -3.397 -1.044
DM7 "C2'" C CH2 0.000 -3.057 -1.386 0.385
DM7 "H2'2" H H 0.000 -2.234 -1.408 1.102
DM7 "H2'1" H H 0.000 -3.690 -2.264 0.530
DM7 "C5'" C CH1 0.000 -2.673 1.101 -0.935
DM7 "H5'" H H 0.000 -3.571 1.050 -1.568
DM7 "C6'" C CH3 0.000 -1.943 2.421 -1.193
DM7 "H6'3" H H 0.000 -2.584 3.232 -0.960
DM7 "H6'2" H H 0.000 -1.077 2.472 -0.585
DM7 "H6'1" H H 0.000 -1.661 2.477 -2.212
DM7 "O5'" O O2 0.000 -3.057 1.033 0.436
DM7 "C1'" C CH1 0.000 -3.886 -0.117 0.597
DM7 "H1'" H H 0.000 -4.310 -0.122 1.611
DM7 O7 O O2 0.000 -4.946 -0.076 -0.361
DM7 C7 C CH1 0.000 -5.872 0.914 0.091
DM7 H7 H H 0.000 -5.746 1.063 1.172
DM7 C19 C CR6 0.000 -7.276 0.440 -0.184
DM7 C6 C CR6 0.000 -7.565 -0.905 0.083
DM7 O6 O OH1 0.000 -6.594 -1.720 0.563
DM7 HO6 H H 0.000 -6.548 -1.634 1.525
DM7 C20 C CR6 0.000 -8.253 1.270 -0.674
DM7 C10 C CH2 0.000 -8.000 2.722 -0.991
DM7 H101 H H 0.000 -8.852 3.312 -0.644
DM7 H102 H H 0.000 -7.897 2.834 -2.072
DM7 C9 C CT 0.000 -6.728 3.209 -0.302
DM7 O9 O OH1 0.000 -6.391 4.513 -0.781
DM7 HO9 H H 0.000 -7.114 5.124 -0.586
DM7 C13 C C 0.000 -6.942 3.255 1.188
DM7 O13 O O 0.000 -7.783 2.555 1.699
DM7 C14 C CH2 0.000 -6.105 4.173 2.042
DM7 H141 H H 0.000 -6.256 5.206 1.721
DM7 H142 H H 0.000 -5.051 3.910 1.933
DM7 O14 O OH1 0.000 -6.493 4.036 3.411
DM7 HO14 H H 0.000 -5.956 4.625 3.958
DM7 C8 C CH2 0.000 -5.596 2.229 -0.634
DM7 H82 H H 0.000 -4.640 2.636 -0.299
DM7 H81 H H 0.000 -5.558 2.052 -1.710
DM7 C11 C CR6 0.000 -9.545 0.777 -0.903
DM7 O11 O OH1 0.000 -10.505 1.604 -1.385
DM7 HO11 H H 0.000 -10.968 2.022 -0.647
DM7 C18 C CR66 0.000 -9.848 -0.556 -0.639
DM7 C17 C CR66 0.000 -8.844 -1.410 -0.139
DM7 C5 C CR6 0.000 -9.158 -2.823 0.142
DM7 O5 O O 0.000 -8.265 -3.627 0.331
DM7 C12 C CR6 0.000 -11.205 -1.084 -0.874
DM7 O12 O O 0.000 -12.009 -0.447 -1.528
DM7 C15 C CR66 0.000 -11.575 -2.398 -0.305
DM7 C1 C CR16 0.000 -12.905 -2.799 -0.257
DM7 H1 H H 0.000 -13.682 -2.148 -0.639
DM7 C16 C CR66 0.000 -10.571 -3.248 0.198
DM7 C4 C CR6 0.000 -10.920 -4.491 0.732
DM7 O4 O O2 0.000 -9.960 -5.319 1.214
DM7 C21 C CH3 0.000 -10.627 -6.491 1.688
DM7 H213 H H 0.000 -11.150 -6.947 0.888
DM7 H212 H H 0.000 -9.914 -7.171 2.076
DM7 H211 H H 0.000 -11.311 -6.224 2.451
DM7 C3 C CR16 0.000 -12.258 -4.873 0.770
DM7 H3 H H 0.000 -12.532 -5.834 1.186
DM7 C2 C CR16 0.000 -13.237 -4.032 0.280
DM7 H2 H H 0.000 -14.275 -4.340 0.316
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
DM7 "I4'" n/a "C4'" START
DM7 "C4'" "I4'" "C5'" .
DM7 "H4'" "C4'" . .
DM7 "C3'" "C4'" "C2'" .
DM7 "H3'" "C3'" . .
DM7 "N3'" "C3'" "HN'1" .
DM7 "HN'3" "N3'" . .
DM7 "HN'2" "N3'" . .
DM7 "HN'1" "N3'" . .
DM7 "C2'" "C3'" "H2'1" .
DM7 "H2'2" "C2'" . .
DM7 "H2'1" "C2'" . .
DM7 "C5'" "C4'" "O5'" .
DM7 "H5'" "C5'" . .
DM7 "C6'" "C5'" "H6'1" .
DM7 "H6'3" "C6'" . .
DM7 "H6'2" "C6'" . .
DM7 "H6'1" "C6'" . .
DM7 "O5'" "C5'" "C1'" .
DM7 "C1'" "O5'" O7 .
DM7 "H1'" "C1'" . .
DM7 O7 "C1'" C7 .
DM7 C7 O7 C19 .
DM7 H7 C7 . .
DM7 C19 C7 C20 .
DM7 C6 C19 O6 .
DM7 O6 C6 HO6 .
DM7 HO6 O6 . .
DM7 C20 C19 C11 .
DM7 C10 C20 C9 .
DM7 H101 C10 . .
DM7 H102 C10 . .
DM7 C9 C10 C8 .
DM7 O9 C9 HO9 .
DM7 HO9 O9 . .
DM7 C13 C9 C14 .
DM7 O13 C13 . .
DM7 C14 C13 O14 .
DM7 H141 C14 . .
DM7 H142 C14 . .
DM7 O14 C14 HO14 .
DM7 HO14 O14 . .
DM7 C8 C9 H81 .
DM7 H82 C8 . .
DM7 H81 C8 . .
DM7 C11 C20 C18 .
DM7 O11 C11 HO11 .
DM7 HO11 O11 . .
DM7 C18 C11 C12 .
DM7 C17 C18 C5 .
DM7 C5 C17 O5 .
DM7 O5 C5 . .
DM7 C12 C18 C15 .
DM7 O12 C12 . .
DM7 C15 C12 C16 .
DM7 C1 C15 H1 .
DM7 H1 C1 . .
DM7 C16 C15 C4 .
DM7 C4 C16 C3 .
DM7 O4 C4 C21 .
DM7 C21 O4 H211 .
DM7 H213 C21 . .
DM7 H212 C21 . .
DM7 H211 C21 . .
DM7 C3 C4 C2 .
DM7 H3 C3 . .
DM7 C2 C3 H2 .
DM7 H2 C2 . END
DM7 C1 C2 . ADD
DM7 C5 C16 . ADD
DM7 C6 C17 . ADD
DM7 C7 C8 . ADD
DM7 "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
DM7 C1 C2 double 1.390 0.020
DM7 C1 C15 single 1.390 0.020
DM7 H1 C1 single 1.083 0.020
DM7 C2 C3 single 1.390 0.020
DM7 H2 C2 single 1.083 0.020
DM7 C3 C4 double 1.390 0.020
DM7 H3 C3 single 1.083 0.020
DM7 C4 C16 single 1.490 0.020
DM7 O4 C4 single 1.370 0.020
DM7 C5 C16 single 1.490 0.020
DM7 C5 C17 single 1.490 0.020
DM7 O5 C5 double 1.250 0.020
DM7 C6 C17 double 1.490 0.020
DM7 C6 C19 single 1.487 0.020
DM7 O6 C6 single 1.362 0.020
DM7 C7 C8 single 1.524 0.020
DM7 C19 C7 single 1.480 0.020
DM7 C7 O7 single 1.426 0.020
DM7 H7 C7 single 1.099 0.020
DM7 C8 C9 single 1.524 0.020
DM7 H81 C8 single 1.092 0.020
DM7 H82 C8 single 1.092 0.020
DM7 C9 C10 single 1.524 0.020
DM7 C13 C9 single 1.507 0.020
DM7 O9 C9 single 1.432 0.020
DM7 C10 C20 single 1.511 0.020
DM7 H101 C10 single 1.092 0.020
DM7 H102 C10 single 1.092 0.020
DM7 C18 C11 double 1.490 0.020
DM7 C11 C20 single 1.487 0.020
DM7 O11 C11 single 1.362 0.020
DM7 C15 C12 single 1.490 0.020
DM7 C12 C18 single 1.490 0.020
DM7 O12 C12 double 1.250 0.020
DM7 C14 C13 single 1.510 0.020
DM7 O13 C13 double 1.220 0.020
DM7 O14 C14 single 1.432 0.020
DM7 H141 C14 single 1.092 0.020
DM7 H142 C14 single 1.092 0.020
DM7 C16 C15 double 1.490 0.020
DM7 C17 C18 single 1.490 0.020
DM7 C20 C19 double 1.487 0.020
DM7 C21 O4 single 1.426 0.020
DM7 H211 C21 single 1.059 0.020
DM7 H212 C21 single 1.059 0.020
DM7 H213 C21 single 1.059 0.020
DM7 HO6 O6 single 0.967 0.020
DM7 O7 "C1'" single 1.426 0.020
DM7 HO9 O9 single 0.967 0.020
DM7 HO11 O11 single 0.967 0.020
DM7 HO14 O14 single 0.967 0.020
DM7 "C1'" "C2'" single 1.524 0.020
DM7 "C1'" "O5'" single 1.426 0.020
DM7 "H1'" "C1'" single 1.099 0.020
DM7 "C2'" "C3'" single 1.524 0.020
DM7 "H2'1" "C2'" single 1.092 0.020
DM7 "H2'2" "C2'" single 1.092 0.020
DM7 "C3'" "C4'" single 1.524 0.020
DM7 "N3'" "C3'" single 1.488 0.020
DM7 "H3'" "C3'" single 1.099 0.020
DM7 "C5'" "C4'" single 1.524 0.020
DM7 "C4'" "I4'" single 2.165 0.020
DM7 "H4'" "C4'" single 1.099 0.020
DM7 "C6'" "C5'" single 1.524 0.020
DM7 "O5'" "C5'" single 1.426 0.020
DM7 "H5'" "C5'" single 1.099 0.020
DM7 "H6'1" "C6'" single 1.059 0.020
DM7 "H6'2" "C6'" single 1.059 0.020
DM7 "H6'3" "C6'" single 1.059 0.020
DM7 "HN'1" "N3'" single 1.033 0.020
DM7 "HN'2" "N3'" single 1.033 0.020
DM7 "HN'3" "N3'" single 1.033 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
DM7 "I4'" "C4'" "H4'" 109.500 3.000
DM7 "I4'" "C4'" "C3'" 109.500 3.000
DM7 "I4'" "C4'" "C5'" 109.500 3.000
DM7 "H4'" "C4'" "C3'" 108.340 3.000
DM7 "H4'" "C4'" "C5'" 108.340 3.000
DM7 "C3'" "C4'" "C5'" 111.000 3.000
DM7 "C4'" "C3'" "H3'" 108.340 3.000
DM7 "C4'" "C3'" "N3'" 110.000 3.000
DM7 "C4'" "C3'" "C2'" 111.000 3.000
DM7 "H3'" "C3'" "N3'" 108.550 3.000
DM7 "H3'" "C3'" "C2'" 108.340 3.000
DM7 "N3'" "C3'" "C2'" 110.000 3.000
DM7 "C3'" "N3'" "HN'3" 109.470 3.000
DM7 "C3'" "N3'" "HN'2" 109.470 3.000
DM7 "C3'" "N3'" "HN'1" 109.470 3.000
DM7 "HN'3" "N3'" "HN'2" 109.470 3.000
DM7 "HN'3" "N3'" "HN'1" 109.470 3.000
DM7 "HN'2" "N3'" "HN'1" 109.470 3.000
DM7 "C3'" "C2'" "H2'2" 109.470 3.000
DM7 "C3'" "C2'" "H2'1" 109.470 3.000
DM7 "C3'" "C2'" "C1'" 111.000 3.000
DM7 "H2'2" "C2'" "H2'1" 107.900 3.000
DM7 "H2'2" "C2'" "C1'" 109.470 3.000
DM7 "H2'1" "C2'" "C1'" 109.470 3.000
DM7 "C4'" "C5'" "H5'" 108.340 3.000
DM7 "C4'" "C5'" "C6'" 111.000 3.000
DM7 "C4'" "C5'" "O5'" 109.470 3.000
DM7 "H5'" "C5'" "C6'" 108.340 3.000
DM7 "H5'" "C5'" "O5'" 109.470 3.000
DM7 "C6'" "C5'" "O5'" 109.470 3.000
DM7 "C5'" "C6'" "H6'3" 109.470 3.000
DM7 "C5'" "C6'" "H6'2" 109.470 3.000
DM7 "C5'" "C6'" "H6'1" 109.470 3.000
DM7 "H6'3" "C6'" "H6'2" 109.470 3.000
DM7 "H6'3" "C6'" "H6'1" 109.470 3.000
DM7 "H6'2" "C6'" "H6'1" 109.470 3.000
DM7 "C5'" "O5'" "C1'" 111.800 3.000
DM7 "O5'" "C1'" "H1'" 109.470 3.000
DM7 "O5'" "C1'" O7 109.470 3.000
DM7 "O5'" "C1'" "C2'" 109.470 3.000
DM7 "H1'" "C1'" O7 109.470 3.000
DM7 "H1'" "C1'" "C2'" 108.340 3.000
DM7 O7 "C1'" "C2'" 109.470 3.000
DM7 "C1'" O7 C7 111.800 3.000
DM7 O7 C7 H7 109.470 3.000
DM7 O7 C7 C19 109.470 3.000
DM7 O7 C7 C8 109.470 3.000
DM7 H7 C7 C19 109.470 3.000
DM7 H7 C7 C8 108.340 3.000
DM7 C19 C7 C8 109.470 3.000
DM7 C7 C19 C6 120.000 3.000
DM7 C7 C19 C20 120.000 3.000
DM7 C6 C19 C20 120.000 3.000
DM7 C19 C6 O6 120.000 3.000
DM7 C19 C6 C17 120.000 3.000
DM7 O6 C6 C17 120.000 3.000
DM7 C6 O6 HO6 109.470 3.000
DM7 C19 C20 C10 120.000 3.000
DM7 C19 C20 C11 120.000 3.000
DM7 C10 C20 C11 120.000 3.000
DM7 C20 C10 H101 109.470 3.000
DM7 C20 C10 H102 109.470 3.000
DM7 C20 C10 C9 109.470 3.000
DM7 H101 C10 H102 107.900 3.000
DM7 H101 C10 C9 109.470 3.000
DM7 H102 C10 C9 109.470 3.000
DM7 C10 C9 C13 109.470 3.000
DM7 C10 C9 O9 109.470 3.000
DM7 C10 C9 C8 111.000 3.000
DM7 C13 C9 O9 109.470 3.000
DM7 C13 C9 C8 109.470 3.000
DM7 O9 C9 C8 109.470 3.000
DM7 C9 C13 O13 120.500 3.000
DM7 C9 C13 C14 120.000 3.000
DM7 O13 C13 C14 120.500 3.000
DM7 C13 C14 H141 109.470 3.000
DM7 C13 C14 H142 109.470 3.000
DM7 C13 C14 O14 109.500 3.000
DM7 H141 C14 H142 107.900 3.000
DM7 H141 C14 O14 109.470 3.000
DM7 H142 C14 O14 109.470 3.000
DM7 C14 O14 HO14 109.470 3.000
DM7 C9 O9 HO9 109.470 3.000
DM7 C9 C8 H82 109.470 3.000
DM7 C9 C8 H81 109.470 3.000
DM7 C9 C8 C7 111.000 3.000
DM7 H82 C8 H81 107.900 3.000
DM7 H82 C8 C7 109.470 3.000
DM7 H81 C8 C7 109.470 3.000
DM7 C20 C11 O11 120.000 3.000
DM7 C20 C11 C18 120.000 3.000
DM7 O11 C11 C18 120.000 3.000
DM7 C11 O11 HO11 109.470 3.000
DM7 C11 C18 C17 120.000 3.000
DM7 C11 C18 C12 120.000 3.000
DM7 C17 C18 C12 120.000 3.000
DM7 C18 C17 C5 120.000 3.000
DM7 C18 C17 C6 120.000 3.000
DM7 C5 C17 C6 120.000 3.000
DM7 C17 C5 O5 120.000 3.000
DM7 C17 C5 C16 120.000 3.000
DM7 O5 C5 C16 120.000 3.000
DM7 C18 C12 O12 120.000 3.000
DM7 C18 C12 C15 120.000 3.000
DM7 O12 C12 C15 120.000 3.000
DM7 C12 C15 C1 120.000 3.000
DM7 C12 C15 C16 120.000 3.000
DM7 C1 C15 C16 120.000 3.000
DM7 C15 C1 H1 120.000 3.000
DM7 C15 C1 C2 120.000 3.000
DM7 H1 C1 C2 120.000 3.000
DM7 C15 C16 C4 120.000 3.000
DM7 C15 C16 C5 120.000 3.000
DM7 C4 C16 C5 120.000 3.000
DM7 C16 C4 O4 120.000 3.000
DM7 C16 C4 C3 120.000 3.000
DM7 O4 C4 C3 120.000 3.000
DM7 C4 O4 C21 120.000 3.000
DM7 O4 C21 H213 109.470 3.000
DM7 O4 C21 H212 109.470 3.000
DM7 O4 C21 H211 109.470 3.000
DM7 H213 C21 H212 109.470 3.000
DM7 H213 C21 H211 109.470 3.000
DM7 H212 C21 H211 109.470 3.000
DM7 C4 C3 H3 120.000 3.000
DM7 C4 C3 C2 120.000 3.000
DM7 H3 C3 C2 120.000 3.000
DM7 C3 C2 H2 120.000 3.000
DM7 C3 C2 C1 120.000 3.000
DM7 H2 C2 C1 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
DM7 var_1 "I4'" "C4'" "C3'" "C2'" 60.000 20.000 3
DM7 var_2 "C4'" "C3'" "N3'" "HN'1" 179.250 20.000 1
DM7 var_3 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
DM7 var_4 "I4'" "C4'" "C5'" "O5'" -60.000 20.000 3
DM7 var_5 "C4'" "C5'" "C6'" "H6'1" 59.995 20.000 3
DM7 var_6 "C4'" "C5'" "O5'" "C1'" -60.000 20.000 1
DM7 var_7 "C5'" "O5'" "C1'" O7 -60.000 20.000 1
DM7 var_8 "O5'" "C1'" "C2'" "C3'" -60.000 20.000 3
DM7 var_9 "O5'" "C1'" O7 C7 -74.454 20.000 1
DM7 var_10 "C1'" O7 C7 C19 -141.673 20.000 1
DM7 var_11 O7 C7 C8 C9 180.000 20.000 3
DM7 var_12 O7 C7 C19 C20 -150.000 20.000 1
DM7 CONST_1 C7 C19 C6 O6 0.000 0.000 0
DM7 CONST_2 C19 C6 C17 C18 0.000 0.000 0
DM7 var_13 C19 C6 O6 HO6 85.063 20.000 1
DM7 CONST_3 C7 C19 C20 C11 180.000 0.000 0
DM7 var_14 C19 C20 C10 C9 -30.000 20.000 2
DM7 var_15 C20 C10 C9 C8 60.000 20.000 1
DM7 var_16 C10 C9 C13 C14 -155.858 20.000 1
DM7 var_17 C9 C13 C14 O14 -179.979 20.000 3
DM7 var_18 C13 C14 O14 HO14 -179.984 20.000 1
DM7 var_19 C10 C9 O9 HO9 60.089 20.000 1
DM7 var_20 C10 C9 C8 C7 -60.000 20.000 1
DM7 CONST_4 C19 C20 C11 C18 0.000 0.000 0
DM7 var_21 C20 C11 O11 HO11 -89.952 20.000 1
DM7 CONST_5 C20 C11 C18 C12 180.000 0.000 0
DM7 CONST_6 C11 C18 C17 C5 180.000 0.000 0
DM7 CONST_7 C18 C17 C5 O5 180.000 0.000 0
DM7 CONST_8 C17 C5 C16 C15 0.000 0.000 0
DM7 CONST_9 C11 C18 C12 C15 180.000 0.000 0
DM7 CONST_10 C18 C12 C15 C16 0.000 0.000 0
DM7 CONST_11 C12 C15 C1 C2 180.000 0.000 0
DM7 CONST_12 C15 C1 C2 C3 0.000 0.000 0
DM7 CONST_13 C12 C15 C16 C4 180.000 0.000 0
DM7 CONST_14 C15 C16 C4 C3 0.000 0.000 0
DM7 var_22 C16 C4 O4 C21 179.733 20.000 1
DM7 var_23 C4 O4 C21 H211 -59.978 20.000 1
DM7 CONST_15 C16 C4 C3 C2 0.000 0.000 0
DM7 CONST_16 C4 C3 C2 C1 0.000 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
DM7 chir_01 C7 C8 C19 O7 negativ
DM7 chir_02 C9 C8 C10 C13 negativ
DM7 chir_03 "C1'" O7 "C2'" "O5'" negativ
DM7 chir_04 "C3'" "C2'" "C4'" "N3'" negativ
DM7 chir_05 "C4'" "C3'" "C5'" "I4'" negativ
DM7 chir_06 "C5'" "C4'" "C6'" "O5'" 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
DM7 plan-1 C1 0.020
DM7 plan-1 C2 0.020
DM7 plan-1 C15 0.020
DM7 plan-1 H1 0.020
DM7 plan-1 C3 0.020
DM7 plan-1 C4 0.020
DM7 plan-1 H2 0.020
DM7 plan-1 H3 0.020
DM7 plan-1 C16 0.020
DM7 plan-1 O4 0.020
DM7 plan-1 C5 0.020
DM7 plan-1 C17 0.020
DM7 plan-1 O5 0.020
DM7 plan-1 C12 0.020
DM7 plan-1 C18 0.020
DM7 plan-1 O12 0.020
DM7 plan-1 C6 0.020
DM7 plan-1 C11 0.020
DM7 plan-1 C19 0.020
DM7 plan-1 C20 0.020
DM7 plan-1 O6 0.020
DM7 plan-1 O11 0.020
DM7 plan-1 C7 0.020
DM7 plan-1 C10 0.020
DM7 plan-2 C13 0.020
DM7 plan-2 C9 0.020
DM7 plan-2 C14 0.020
DM7 plan-2 O13 0.020
# ------------------------------------------------------
|
