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
|
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
NHD NHD 'NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE' non-polymer 69 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NHD
#
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
NHD O7N O O 0.000 0.000 0.000 0.000
NHD C7N C C 0.000 -0.470 0.672 0.897
NHD N7N N NH2 0.000 0.212 1.733 1.373
NHD H72N H H 0.000 -0.176 2.296 2.121
NHD H71N H H 0.000 1.116 1.974 0.986
NHD C3N C CR6 0.000 -1.791 0.328 1.464
NHD C2N C CR16 0.000 -2.510 -0.764 0.976
NHD H2N H H 0.000 -2.100 -1.360 0.170
NHD C4N C CR16 0.000 -2.345 1.094 2.498
NHD H4N H H 0.000 -1.816 1.950 2.899
NHD C5N C CR16 0.000 -3.583 0.729 2.994
NHD H5N H H 0.000 -4.042 1.298 3.793
NHD C6N C CR16 0.000 -4.230 -0.372 2.459
NHD H6N H H 0.000 -5.199 -0.660 2.846
NHD N1N N NR6 1.000 -3.684 -1.076 1.486
NHD C1D C CH1 0.000 -4.407 -2.233 0.953
NHD H1D H H 0.000 -4.037 -2.485 -0.051
NHD O4D O O2 0.000 -5.825 -1.965 0.913
NHD C2D C CH1 0.000 -4.258 -3.443 1.901
NHD H2D H H 0.000 -4.040 -3.106 2.923
NHD O2D O OH1 0.000 -3.235 -4.327 1.438
NHD HO2N H H 0.000 -3.200 -5.106 2.010
NHD C3D C CH1 0.000 -5.640 -4.136 1.843
NHD H3D H H 0.000 -6.109 -4.143 2.836
NHD O3D O OH1 0.000 -5.513 -5.466 1.340
NHD HO3N H H 0.000 -5.001 -5.998 1.964
NHD C4D C CH1 0.000 -6.457 -3.262 0.864
NHD H4D H H 0.000 -6.404 -3.675 -0.153
NHD C5D C CH2 0.000 -7.913 -3.164 1.323
NHD H51N H H 0.000 -7.953 -2.685 2.303
NHD H52N H H 0.000 -8.341 -4.166 1.391
NHD O5D O O2 0.000 -8.658 -2.389 0.380
NHD PN P P 0.000 -10.172 -2.326 0.923
NHD O1N O OP -0.500 -10.759 -3.689 0.909
NHD O2N O OP -0.500 -10.180 -1.800 2.309
NHD O3 O O2 0.000 -11.042 -1.358 -0.024
NHD PA P P 0.000 -12.335 -0.915 0.826
NHD O1A O OP -0.500 -11.919 -0.536 2.198
NHD O2A O OP -0.500 -13.293 -2.045 0.894
NHD O5B O O2 0.000 -13.042 0.343 0.113
NHD C5B C CH2 0.000 -14.105 0.761 0.970
NHD H51A H H 0.000 -13.698 1.043 1.943
NHD H52A H H 0.000 -14.813 -0.061 1.097
NHD C4B C CH1 0.000 -14.822 1.962 0.347
NHD H4B H H 0.000 -14.095 2.755 0.122
NHD C3B C CH1 0.000 -15.894 2.493 1.317
NHD H3B H H 0.000 -15.943 1.865 2.217
NHD O3B O OH1 0.000 -15.629 3.852 1.670
NHD HO3A H H 0.000 -16.344 4.184 2.230
NHD C2B C CH1 0.000 -17.216 2.390 0.512
NHD H2B H H 0.000 -17.759 1.469 0.766
NHD O2B O OH1 0.000 -18.035 3.539 0.727
NHD HO2A H H 0.000 -18.343 3.547 1.644
NHD C1B C CH1 0.000 -16.702 2.343 -0.950
NHD H1B H H 0.000 -16.477 3.356 -1.313
NHD O4B O O2 0.000 -15.494 1.558 -0.858
NHD N9A N NR5 0.000 -17.679 1.687 -1.823
NHD C4A C CR56 0.000 -18.708 2.298 -2.493
NHD C5A C CR56 0.000 -19.370 1.278 -3.199
NHD N7A N NRD5 0.000 -18.727 0.119 -2.921
NHD C8A C CR15 0.000 -17.734 0.357 -2.115
NHD H8A H H 0.000 -17.051 -0.392 -1.732
NHD N3A N NRD6 0.000 -19.145 3.547 -2.602
NHD C2A C CR16 0.000 -20.190 3.828 -3.351
NHD H2A H H 0.000 -20.525 4.857 -3.415
NHD N1A N NRD6 0.000 -20.846 2.903 -4.029
NHD C6A C CR6 0.000 -20.479 1.628 -3.985
NHD O6A O OH1 0.000 -21.159 0.687 -4.682
NHD H6A H H 0.000 -21.869 0.331 -4.131
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
NHD O7N n/a C7N START
NHD C7N O7N C3N .
NHD N7N C7N H71N .
NHD H72N N7N . .
NHD H71N N7N . .
NHD C3N C7N C4N .
NHD C2N C3N H2N .
NHD H2N C2N . .
NHD C4N C3N C5N .
NHD H4N C4N . .
NHD C5N C4N C6N .
NHD H5N C5N . .
NHD C6N C5N N1N .
NHD H6N C6N . .
NHD N1N C6N C1D .
NHD C1D N1N C2D .
NHD H1D C1D . .
NHD O4D C1D . .
NHD C2D C1D C3D .
NHD H2D C2D . .
NHD O2D C2D HO2N .
NHD HO2N O2D . .
NHD C3D C2D C4D .
NHD H3D C3D . .
NHD O3D C3D HO3N .
NHD HO3N O3D . .
NHD C4D C3D C5D .
NHD H4D C4D . .
NHD C5D C4D O5D .
NHD H51N C5D . .
NHD H52N C5D . .
NHD O5D C5D PN .
NHD PN O5D O3 .
NHD O1N PN . .
NHD O2N PN . .
NHD O3 PN PA .
NHD PA O3 O5B .
NHD O1A PA . .
NHD O2A PA . .
NHD O5B PA C5B .
NHD C5B O5B C4B .
NHD H51A C5B . .
NHD H52A C5B . .
NHD C4B C5B C3B .
NHD H4B C4B . .
NHD C3B C4B C2B .
NHD H3B C3B . .
NHD O3B C3B HO3A .
NHD HO3A O3B . .
NHD C2B C3B C1B .
NHD H2B C2B . .
NHD O2B C2B HO2A .
NHD HO2A O2B . .
NHD C1B C2B N9A .
NHD H1B C1B . .
NHD O4B C1B . .
NHD N9A C1B C4A .
NHD C4A N9A N3A .
NHD C5A C4A N7A .
NHD N7A C5A C8A .
NHD C8A N7A H8A .
NHD H8A C8A . .
NHD N3A C4A C2A .
NHD C2A N3A N1A .
NHD H2A C2A . .
NHD N1A C2A C6A .
NHD C6A N1A O6A .
NHD O6A C6A H6A .
NHD H6A O6A . END
NHD C4B O4B . ADD
NHD N9A C8A . ADD
NHD C5A C6A . ADD
NHD C4D O4D . ADD
NHD N1N C2N . 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
NHD O1A PA deloc 1.510 0.020
NHD O2A PA deloc 1.510 0.020
NHD O5B PA single 1.610 0.020
NHD PA O3 single 1.610 0.020
NHD C5B O5B single 1.426 0.020
NHD C4B C5B single 1.524 0.020
NHD H51A C5B single 1.092 0.020
NHD H52A C5B single 1.092 0.020
NHD C4B O4B single 1.426 0.020
NHD C3B C4B single 1.524 0.020
NHD H4B C4B single 1.099 0.020
NHD O4B C1B single 1.426 0.020
NHD O3B C3B single 1.432 0.020
NHD C2B C3B single 1.524 0.020
NHD H3B C3B single 1.099 0.020
NHD HO3A O3B single 0.967 0.020
NHD O2B C2B single 1.432 0.020
NHD C1B C2B single 1.524 0.020
NHD H2B C2B single 1.099 0.020
NHD HO2A O2B single 0.967 0.020
NHD N9A C1B single 1.485 0.020
NHD H1B C1B single 1.099 0.020
NHD N9A C8A single 1.337 0.020
NHD C4A N9A single 1.337 0.020
NHD C8A N7A double 1.350 0.020
NHD H8A C8A single 1.083 0.020
NHD N7A C5A single 1.350 0.020
NHD C5A C6A single 1.490 0.020
NHD C5A C4A double 1.490 0.020
NHD O6A C6A single 1.362 0.020
NHD C6A N1A double 1.350 0.020
NHD H6A O6A single 0.967 0.020
NHD N1A C2A single 1.337 0.020
NHD C2A N3A double 1.337 0.020
NHD H2A C2A single 1.083 0.020
NHD N3A C4A single 1.355 0.020
NHD O3 PN single 1.610 0.020
NHD O1N PN deloc 1.510 0.020
NHD O2N PN deloc 1.510 0.020
NHD PN O5D single 1.610 0.020
NHD O5D C5D single 1.426 0.020
NHD C5D C4D single 1.524 0.020
NHD H51N C5D single 1.092 0.020
NHD H52N C5D single 1.092 0.020
NHD C4D O4D single 1.426 0.020
NHD C4D C3D single 1.524 0.020
NHD H4D C4D single 1.099 0.020
NHD O4D C1D single 1.426 0.020
NHD O3D C3D single 1.432 0.020
NHD C3D C2D single 1.524 0.020
NHD H3D C3D single 1.099 0.020
NHD HO3N O3D single 0.967 0.020
NHD O2D C2D single 1.432 0.020
NHD C2D C1D single 1.524 0.020
NHD H2D C2D single 1.099 0.020
NHD HO2N O2D single 0.967 0.020
NHD C1D N1N single 1.465 0.020
NHD H1D C1D single 1.099 0.020
NHD N1N C2N single 1.337 0.020
NHD N1N C6N double 1.337 0.020
NHD C2N C3N double 1.390 0.020
NHD H2N C2N single 1.083 0.020
NHD C3N C7N single 1.500 0.020
NHD C4N C3N single 1.390 0.020
NHD C7N O7N double 1.220 0.020
NHD N7N C7N single 1.332 0.020
NHD H71N N7N single 1.010 0.020
NHD H72N N7N single 1.010 0.020
NHD C5N C4N double 1.390 0.020
NHD H4N C4N single 1.083 0.020
NHD C6N C5N single 1.390 0.020
NHD H5N C5N single 1.083 0.020
NHD H6N C6N single 1.083 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
NHD O7N C7N N7N 123.000 3.000
NHD O7N C7N C3N 120.500 3.000
NHD N7N C7N C3N 120.000 3.000
NHD C7N N7N H72N 120.000 3.000
NHD C7N N7N H71N 120.000 3.000
NHD H72N N7N H71N 120.000 3.000
NHD C7N C3N C2N 120.000 3.000
NHD C7N C3N C4N 120.000 3.000
NHD C2N C3N C4N 120.000 3.000
NHD C3N C2N H2N 120.000 3.000
NHD C3N C2N N1N 120.000 3.000
NHD H2N C2N N1N 120.000 3.000
NHD C3N C4N H4N 120.000 3.000
NHD C3N C4N C5N 120.000 3.000
NHD H4N C4N C5N 120.000 3.000
NHD C4N C5N H5N 120.000 3.000
NHD C4N C5N C6N 120.000 3.000
NHD H5N C5N C6N 120.000 3.000
NHD C5N C6N H6N 120.000 3.000
NHD C5N C6N N1N 120.000 3.000
NHD H6N C6N N1N 120.000 3.000
NHD C6N N1N C1D 120.000 3.000
NHD C6N N1N C2N 120.000 3.000
NHD C1D N1N C2N 120.000 3.000
NHD N1N C1D H1D 109.470 3.000
NHD N1N C1D O4D 109.470 3.000
NHD N1N C1D C2D 109.470 3.000
NHD H1D C1D O4D 109.470 3.000
NHD H1D C1D C2D 108.340 3.000
NHD O4D C1D C2D 109.470 3.000
NHD C1D O4D C4D 111.800 3.000
NHD C1D C2D H2D 108.340 3.000
NHD C1D C2D O2D 109.470 3.000
NHD C1D C2D C3D 111.000 3.000
NHD H2D C2D O2D 109.470 3.000
NHD H2D C2D C3D 108.340 3.000
NHD O2D C2D C3D 109.470 3.000
NHD C2D O2D HO2N 109.470 3.000
NHD C2D C3D H3D 108.340 3.000
NHD C2D C3D O3D 109.470 3.000
NHD C2D C3D C4D 111.000 3.000
NHD H3D C3D O3D 109.470 3.000
NHD H3D C3D C4D 108.340 3.000
NHD O3D C3D C4D 109.470 3.000
NHD C3D O3D HO3N 109.470 3.000
NHD C3D C4D H4D 108.340 3.000
NHD C3D C4D C5D 111.000 3.000
NHD C3D C4D O4D 109.470 3.000
NHD H4D C4D C5D 108.340 3.000
NHD H4D C4D O4D 109.470 3.000
NHD C5D C4D O4D 109.470 3.000
NHD C4D C5D H51N 109.470 3.000
NHD C4D C5D H52N 109.470 3.000
NHD C4D C5D O5D 109.470 3.000
NHD H51N C5D H52N 107.900 3.000
NHD H51N C5D O5D 109.470 3.000
NHD H52N C5D O5D 109.470 3.000
NHD C5D O5D PN 120.500 3.000
NHD O5D PN O1N 108.200 3.000
NHD O5D PN O2N 108.200 3.000
NHD O5D PN O3 102.600 3.000
NHD O1N PN O2N 119.900 3.000
NHD O1N PN O3 108.200 3.000
NHD O2N PN O3 108.200 3.000
NHD PN O3 PA 120.500 3.000
NHD O3 PA O1A 108.200 3.000
NHD O3 PA O2A 108.200 3.000
NHD O3 PA O5B 102.600 3.000
NHD O1A PA O2A 119.900 3.000
NHD O1A PA O5B 108.200 3.000
NHD O2A PA O5B 108.200 3.000
NHD PA O5B C5B 120.500 3.000
NHD O5B C5B H51A 109.470 3.000
NHD O5B C5B H52A 109.470 3.000
NHD O5B C5B C4B 109.470 3.000
NHD H51A C5B H52A 107.900 3.000
NHD H51A C5B C4B 109.470 3.000
NHD H52A C5B C4B 109.470 3.000
NHD C5B C4B H4B 108.340 3.000
NHD C5B C4B C3B 111.000 3.000
NHD C5B C4B O4B 109.470 3.000
NHD H4B C4B C3B 108.340 3.000
NHD H4B C4B O4B 109.470 3.000
NHD C3B C4B O4B 109.470 3.000
NHD C4B C3B H3B 108.340 3.000
NHD C4B C3B O3B 109.470 3.000
NHD C4B C3B C2B 111.000 3.000
NHD H3B C3B O3B 109.470 3.000
NHD H3B C3B C2B 108.340 3.000
NHD O3B C3B C2B 109.470 3.000
NHD C3B O3B HO3A 109.470 3.000
NHD C3B C2B H2B 108.340 3.000
NHD C3B C2B O2B 109.470 3.000
NHD C3B C2B C1B 111.000 3.000
NHD H2B C2B O2B 109.470 3.000
NHD H2B C2B C1B 108.340 3.000
NHD O2B C2B C1B 109.470 3.000
NHD C2B O2B HO2A 109.470 3.000
NHD C2B C1B H1B 108.340 3.000
NHD C2B C1B O4B 109.470 3.000
NHD C2B C1B N9A 109.470 3.000
NHD H1B C1B O4B 109.470 3.000
NHD H1B C1B N9A 109.470 3.000
NHD O4B C1B N9A 109.470 3.000
NHD C1B O4B C4B 111.800 3.000
NHD C1B N9A C4A 126.000 3.000
NHD C1B N9A C8A 126.000 3.000
NHD C4A N9A C8A 108.000 3.000
NHD N9A C4A C5A 108.000 3.000
NHD N9A C4A N3A 132.000 3.000
NHD C5A C4A N3A 120.000 3.000
NHD C4A C5A N7A 108.000 3.000
NHD C4A C5A C6A 120.000 3.000
NHD N7A C5A C6A 132.000 3.000
NHD C5A N7A C8A 108.000 3.000
NHD N7A C8A H8A 126.000 3.000
NHD N7A C8A N9A 108.000 3.000
NHD H8A C8A N9A 126.000 3.000
NHD C4A N3A C2A 120.000 3.000
NHD N3A C2A H2A 120.000 3.000
NHD N3A C2A N1A 120.000 3.000
NHD H2A C2A N1A 120.000 3.000
NHD C2A N1A C6A 120.000 3.000
NHD N1A C6A O6A 120.000 3.000
NHD N1A C6A C5A 120.000 3.000
NHD O6A C6A C5A 120.000 3.000
NHD C6A O6A H6A 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
NHD CONST_1 O7N C7N N7N H71N 0.000 0.000 0
NHD var_1 O7N C7N C3N C4N 179.992 20.000 1
NHD CONST_2 C7N C3N C2N N1N 180.000 0.000 0
NHD CONST_3 C7N C3N C4N C5N 180.000 0.000 0
NHD CONST_4 C3N C4N C5N C6N 0.000 0.000 0
NHD CONST_5 C4N C5N C6N N1N 0.000 0.000 0
NHD CONST_6 C5N C6N N1N C1D 180.000 0.000 0
NHD CONST_7 C6N N1N C2N C3N 0.000 0.000 0
NHD var_2 C6N N1N C1D C2D -78.443 20.000 1
NHD var_3 N1N C1D O4D C4D -150.000 20.000 1
NHD var_4 N1N C1D C2D C3D 150.000 20.000 3
NHD var_5 C1D C2D O2D HO2N -176.178 20.000 1
NHD var_6 C1D C2D C3D C4D 0.000 20.000 3
NHD var_7 C2D C3D O3D HO3N 65.372 20.000 1
NHD var_8 C2D C3D C4D C5D -150.000 20.000 3
NHD var_9 C3D C4D O4D C1D 30.000 20.000 1
NHD var_10 C3D C4D C5D O5D -178.100 20.000 3
NHD var_11 C4D C5D O5D PN -179.977 20.000 1
NHD var_12 C5D O5D PN O3 175.031 20.000 1
NHD var_13 O5D PN O3 PA -159.990 20.000 1
NHD var_14 PN O3 PA O5B 164.981 20.000 1
NHD var_15 O3 PA O5B C5B -175.031 20.000 1
NHD var_16 PA O5B C5B C4B 179.980 20.000 1
NHD var_17 O5B C5B C4B C3B -175.317 20.000 3
NHD var_18 C5B C4B O4B C1B 150.000 20.000 1
NHD var_19 C5B C4B C3B C2B -120.000 20.000 3
NHD var_20 C4B C3B O3B HO3A 176.206 20.000 1
NHD var_21 C4B C3B C2B C1B -30.000 20.000 3
NHD var_22 C3B C2B O2B HO2A -67.352 20.000 1
NHD var_23 C3B C2B C1B N9A 150.000 20.000 3
NHD var_24 C2B C1B O4B C4B -30.000 20.000 1
NHD var_25 C2B C1B N9A C4A 89.126 20.000 1
NHD CONST_8 C1B N9A C8A N7A 180.000 0.000 0
NHD CONST_9 C1B N9A C4A N3A 0.000 0.000 0
NHD CONST_10 N9A C4A C5A N7A 0.000 0.000 0
NHD CONST_11 C4A C5A C6A N1A 0.000 0.000 0
NHD CONST_12 C4A C5A N7A C8A 0.000 0.000 0
NHD CONST_13 C5A N7A C8A N9A 0.000 0.000 0
NHD CONST_14 N9A C4A N3A C2A 180.000 0.000 0
NHD CONST_15 C4A N3A C2A N1A 0.000 0.000 0
NHD CONST_16 N3A C2A N1A C6A 0.000 0.000 0
NHD CONST_17 C2A N1A C6A O6A 180.000 0.000 0
NHD var_26 N1A C6A O6A H6A -89.977 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
NHD chir_01 C4B C5B O4B C3B negativ
NHD chir_02 C3B C4B O3B C2B negativ
NHD chir_03 C2B C3B O2B C1B negativ
NHD chir_04 C1B O4B C2B N9A positiv
NHD chir_05 C4D C5D O4D C3D negativ
NHD chir_06 C3D C4D O3D C2D negativ
NHD chir_07 C2D C3D O2D C1D negativ
NHD chir_08 C1D O4D C2D N1N 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
NHD plan-1 N9A 0.020
NHD plan-1 C1B 0.020
NHD plan-1 C8A 0.020
NHD plan-1 C4A 0.020
NHD plan-1 N7A 0.020
NHD plan-1 H8A 0.020
NHD plan-1 C5A 0.020
NHD plan-1 C6A 0.020
NHD plan-1 N1A 0.020
NHD plan-1 C2A 0.020
NHD plan-1 N3A 0.020
NHD plan-1 O6A 0.020
NHD plan-1 H2A 0.020
NHD plan-2 N1N 0.020
NHD plan-2 C1D 0.020
NHD plan-2 C2N 0.020
NHD plan-2 C6N 0.020
NHD plan-2 C3N 0.020
NHD plan-2 C4N 0.020
NHD plan-2 C5N 0.020
NHD plan-2 H2N 0.020
NHD plan-2 C7N 0.020
NHD plan-2 H4N 0.020
NHD plan-2 H5N 0.020
NHD plan-2 H6N 0.020
NHD plan-3 C7N 0.020
NHD plan-3 C3N 0.020
NHD plan-3 O7N 0.020
NHD plan-3 N7N 0.020
NHD plan-3 H72N 0.020
NHD plan-3 H71N 0.020
NHD plan-4 N7N 0.020
NHD plan-4 C7N 0.020
NHD plan-4 H71N 0.020
NHD plan-4 H72N 0.020
# ------------------------------------------------------
|
