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
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
|
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
MNH MNH 'MANGANESE PROTOPORPHYRIN IX ' non-polymer 73 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNH
#
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
MNH O2D O OC -0.500 27.924 43.304 181.406
MNH CGD C C 0.000 27.327 42.396 182.026
MNH O1D O OC -0.500 27.246 41.242 181.551
MNH CBD C CH2 0.000 26.577 42.826 183.264
MNH HBD1 H H 0.000 26.462 43.909 183.185
MNH HBD2 H H 0.000 27.229 42.591 184.108
MNH CAD C CH2 0.000 25.216 42.184 183.479
MNH HAD1 H H 0.000 25.385 41.139 183.748
MNH HAD2 H H 0.000 24.677 42.232 182.531
MNH C3D C CR5 0.000 24.393 42.866 184.569
MNH C2D C CR5 0.000 24.383 42.583 185.900
MNH CMD C CH3 0.000 25.168 41.571 186.738
MNH HMD3 H H 0.000 25.352 40.697 186.166
MNH HMD2 H H 0.000 26.094 41.994 187.036
MNH HMD1 H H 0.000 24.610 41.311 187.602
MNH C1D C CR5 0.000 23.362 43.496 186.393
MNH CHD C C1 0.000 22.856 43.849 187.610
MNH HHD H H 0.000 23.194 43.057 188.256
MNH C4D C CR5 0.000 23.444 43.913 184.299
MNH CHA C C1 0.000 22.950 44.536 183.165
MNH HHA H H 0.000 23.360 44.007 182.322
MNH ND N NT 1.000 22.822 44.333 185.444
MNH MN MN MN 2.000 21.142 45.562 185.604
MNH NB N NR5 1.000 20.116 47.510 185.919
MNH C4B C CR5 0.000 19.604 48.039 187.095
MNH C3B C CR5 0.000 18.814 49.204 186.722
MNH CAB C C1 0.000 18.020 50.049 187.715
MNH HAB H H 0.000 17.524 49.374 188.392
MNH CBB C C2 0.000 17.651 51.464 188.128
MNH HBB2 H H 0.000 16.979 51.702 188.991
MNH HBB1 H H 0.000 18.022 52.380 187.602
MNH C2B C CR5 0.000 18.798 49.472 185.366
MNH CMB C CH3 0.000 18.159 50.469 184.373
MNH HMB3 H H 0.000 18.009 51.407 184.848
MNH HMB2 H H 0.000 18.797 50.604 183.534
MNH HMB1 H H 0.000 17.222 50.097 184.039
MNH C1B C CR5 0.000 19.679 48.410 184.945
MNH CHB C C1 0.000 20.040 47.997 183.673
MNH HHB H H 0.000 19.485 48.620 182.992
MNH NC N NT 0.000 21.420 45.587 187.746
MNH C4C C CR5 0.000 22.149 44.667 188.459
MNH C3C C CR5 0.000 21.881 44.769 189.878
MNH CAC C C1 0.000 22.388 43.802 190.937
MNH HAC H H 0.000 21.627 43.246 191.458
MNH CBC C C2 0.000 23.811 43.511 191.361
MNH HBC2 H H 0.000 24.079 42.774 192.158
MNH HBC1 H H 0.000 24.704 44.011 190.909
MNH C2C C CR5 0.000 21.044 45.804 190.051
MNH CMC C CH3 0.000 20.386 46.337 191.328
MNH HMC3 H H 0.000 21.119 46.463 192.084
MNH HMC2 H H 0.000 19.925 47.272 191.131
MNH HMC1 H H 0.000 19.651 45.651 191.666
MNH C1C C CR5 0.000 20.778 46.323 188.718
MNH CHC C C1 0.000 19.997 47.351 188.227
MNH HHC H H 0.000 19.489 47.796 189.066
MNH NA N NT 0.000 21.455 46.204 183.623
MNH C4A C CR5 0.000 20.783 47.155 182.889
MNH C3A C CR5 0.000 20.964 47.076 181.447
MNH CMA C CH3 0.000 20.269 47.975 180.434
MNH HMA3 H H 0.000 20.106 48.933 180.859
MNH HMA2 H H 0.000 20.875 48.074 179.570
MNH HMA1 H H 0.000 19.337 47.550 180.161
MNH C2A C CR5 0.000 21.784 46.013 181.328
MNH C1A C CR5 0.000 22.160 45.541 182.650
MNH CAA C CH2 0.000 22.354 45.346 180.075
MNH HAA1 H H 0.000 23.268 44.811 180.342
MNH HAA2 H H 0.000 22.587 46.117 179.337
MNH CBA C CH2 0.000 21.341 44.366 179.487
MNH HBA1 H H 0.000 20.401 44.917 179.552
MNH HBA2 H H 0.000 21.336 43.553 180.216
MNH CGA C C 0.000 21.500 43.792 178.083
MNH O1A O OC -0.500 22.588 43.825 177.466
MNH O2A O OC -0.500 20.474 43.173 177.722
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
MNH O2D n/a CGD START
MNH CGD O2D CBD .
MNH O1D CGD . .
MNH CBD CGD CAD .
MNH HBD1 CBD . .
MNH HBD2 CBD . .
MNH CAD CBD C3D .
MNH HAD1 CAD . .
MNH HAD2 CAD . .
MNH C3D CAD C4D .
MNH C2D C3D C1D .
MNH CMD C2D HMD1 .
MNH HMD3 CMD . .
MNH HMD2 CMD . .
MNH HMD1 CMD . .
MNH C1D C2D CHD .
MNH CHD C1D HHD .
MNH HHD CHD . .
MNH C4D C3D ND .
MNH CHA C4D HHA .
MNH HHA CHA . .
MNH ND C4D MN .
MNH MN ND NA .
MNH NB MN C4B .
MNH C4B NB C3B .
MNH C3B C4B C2B .
MNH CAB C3B CBB .
MNH HAB CAB . .
MNH CBB CAB HBB1 .
MNH HBB2 CBB . .
MNH HBB1 CBB . .
MNH C2B C3B C1B .
MNH CMB C2B HMB1 .
MNH HMB3 CMB . .
MNH HMB2 CMB . .
MNH HMB1 CMB . .
MNH C1B C2B CHB .
MNH CHB C1B HHB .
MNH HHB CHB . .
MNH NC MN C4C .
MNH C4C NC C3C .
MNH C3C C4C C2C .
MNH CAC C3C CBC .
MNH HAC CAC . .
MNH CBC CAC HBC1 .
MNH HBC2 CBC . .
MNH HBC1 CBC . .
MNH C2C C3C C1C .
MNH CMC C2C HMC1 .
MNH HMC3 CMC . .
MNH HMC2 CMC . .
MNH HMC1 CMC . .
MNH C1C C2C CHC .
MNH CHC C1C HHC .
MNH HHC CHC . .
MNH NA MN C4A .
MNH C4A NA C3A .
MNH C3A C4A C2A .
MNH CMA C3A HMA1 .
MNH HMA3 CMA . .
MNH HMA2 CMA . .
MNH HMA1 CMA . .
MNH C2A C3A CAA .
MNH C1A C2A . .
MNH CAA C2A CBA .
MNH HAA1 CAA . .
MNH HAA2 CAA . .
MNH CBA CAA CGA .
MNH HBA1 CBA . .
MNH HBA2 CBA . .
MNH CGA CBA O2A .
MNH O1A CGA . .
MNH O2A CGA . END
MNH CHA C1A . ADD
MNH CHB C4A . ADD
MNH CHC C4B . ADD
MNH CHD C4C . ADD
MNH NA C1A . ADD
MNH NB C1B . ADD
MNH NC C1C . ADD
MNH ND C1D . 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
MNH NA MN single 2.060 0.020
MNH NB MN single 2.050 0.020
MNH NC MN single 2.060 0.020
MNH MN ND single 2.060 0.020
MNH CHA C1A double 1.483 0.020
MNH CHA C4D single 1.483 0.020
MNH HHA CHA single 1.077 0.020
MNH CHB C4A double 1.483 0.020
MNH CHB C1B single 1.483 0.020
MNH HHB CHB single 1.077 0.020
MNH CHC C4B double 1.483 0.020
MNH CHC C1C single 1.483 0.020
MNH HHC CHC single 1.077 0.020
MNH CHD C4C single 1.483 0.020
MNH CHD C1D double 1.483 0.020
MNH HHD CHD single 1.077 0.020
MNH NA C1A single 1.455 0.020
MNH C4A NA single 1.455 0.020
MNH C1A C2A single 1.490 0.020
MNH C2A C3A double 1.490 0.020
MNH CAA C2A single 1.510 0.020
MNH C3A C4A single 1.490 0.020
MNH CMA C3A single 1.506 0.020
MNH HMA1 CMA single 1.059 0.020
MNH HMA2 CMA single 1.059 0.020
MNH HMA3 CMA single 1.059 0.020
MNH CBA CAA single 1.524 0.020
MNH HAA1 CAA single 1.092 0.020
MNH HAA2 CAA single 1.092 0.020
MNH CGA CBA single 1.510 0.020
MNH HBA1 CBA single 1.092 0.020
MNH HBA2 CBA single 1.092 0.020
MNH O1A CGA deloc 1.250 0.020
MNH O2A CGA deloc 1.250 0.020
MNH NB C1B double 1.337 0.020
MNH C4B NB single 1.337 0.020
MNH C1B C2B single 1.490 0.020
MNH C2B C3B double 1.490 0.020
MNH CMB C2B single 1.506 0.020
MNH C3B C4B single 1.490 0.020
MNH CAB C3B single 1.483 0.020
MNH HMB1 CMB single 1.059 0.020
MNH HMB2 CMB single 1.059 0.020
MNH HMB3 CMB single 1.059 0.020
MNH CBB CAB double 1.320 0.020
MNH HAB CAB single 1.077 0.020
MNH HBB1 CBB single 1.077 0.020
MNH HBB2 CBB single 1.077 0.020
MNH NC C1C single 1.455 0.020
MNH C4C NC single 1.455 0.020
MNH C1C C2C double 1.490 0.020
MNH C2C C3C single 1.490 0.020
MNH CMC C2C single 1.506 0.020
MNH C3C C4C double 1.490 0.020
MNH CAC C3C single 1.483 0.020
MNH HMC1 CMC single 1.059 0.020
MNH HMC2 CMC single 1.059 0.020
MNH HMC3 CMC single 1.059 0.020
MNH CBC CAC double 1.320 0.020
MNH HAC CAC single 1.077 0.020
MNH HBC1 CBC single 1.077 0.020
MNH HBC2 CBC single 1.077 0.020
MNH ND C1D single 1.455 0.020
MNH ND C4D double 1.455 0.020
MNH C1D C2D single 1.490 0.020
MNH C2D C3D double 1.490 0.020
MNH CMD C2D single 1.506 0.020
MNH C4D C3D single 1.490 0.020
MNH C3D CAD single 1.510 0.020
MNH HMD1 CMD single 1.059 0.020
MNH HMD2 CMD single 1.059 0.020
MNH HMD3 CMD single 1.059 0.020
MNH CAD CBD single 1.524 0.020
MNH HAD1 CAD single 1.092 0.020
MNH HAD2 CAD single 1.092 0.020
MNH CBD CGD single 1.510 0.020
MNH HBD1 CBD single 1.092 0.020
MNH HBD2 CBD single 1.092 0.020
MNH O1D CGD deloc 1.250 0.020
MNH CGD O2D deloc 1.250 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
MNH O2D CGD O1D 123.000 3.000
MNH O2D CGD CBD 118.500 3.000
MNH O1D CGD CBD 118.500 3.000
MNH CGD CBD HBD1 109.470 3.000
MNH CGD CBD HBD2 109.470 3.000
MNH CGD CBD CAD 109.470 3.000
MNH HBD1 CBD HBD2 107.900 3.000
MNH HBD1 CBD CAD 109.470 3.000
MNH HBD2 CBD CAD 109.470 3.000
MNH CBD CAD HAD1 109.470 3.000
MNH CBD CAD HAD2 109.470 3.000
MNH CBD CAD C3D 109.470 3.000
MNH HAD1 CAD HAD2 107.900 3.000
MNH HAD1 CAD C3D 109.470 3.000
MNH HAD2 CAD C3D 109.470 3.000
MNH CAD C3D C2D 126.000 3.000
MNH CAD C3D C4D 126.000 3.000
MNH C2D C3D C4D 108.000 3.000
MNH C3D C2D CMD 126.000 3.000
MNH C3D C2D C1D 108.000 3.000
MNH CMD C2D C1D 126.000 3.000
MNH C2D CMD HMD3 109.470 3.000
MNH C2D CMD HMD2 109.470 3.000
MNH C2D CMD HMD1 109.470 3.000
MNH HMD3 CMD HMD2 109.470 3.000
MNH HMD3 CMD HMD1 109.470 3.000
MNH HMD2 CMD HMD1 109.470 3.000
MNH C2D C1D CHD 117.000 3.000
MNH C2D C1D ND 108.000 3.000
MNH CHD C1D ND 108.000 3.000
MNH C1D CHD HHD 120.000 3.000
MNH C1D CHD C4C 120.000 3.000
MNH HHD CHD C4C 120.000 3.000
MNH C3D C4D CHA 117.000 3.000
MNH C3D C4D ND 108.000 3.000
MNH CHA C4D ND 108.000 3.000
MNH C4D CHA HHA 120.000 3.000
MNH C4D CHA C1A 120.000 3.000
MNH HHA CHA C1A 120.000 3.000
MNH C4D ND MN 109.500 3.000
MNH C4D ND C1D 109.500 3.000
MNH MN ND C1D 109.500 3.000
MNH ND MN NB 90.000 3.000
MNH ND MN NC 90.000 3.000
MNH ND MN NA 90.000 3.000
MNH NB MN NC 90.000 3.000
MNH NB MN NA 90.000 3.000
MNH NC MN NA 90.000 3.000
MNH MN NB C4B 108.000 3.000
MNH MN NB C1B 108.000 3.000
MNH C4B NB C1B 108.000 3.000
MNH NB C4B C3B 108.000 3.000
MNH NB C4B CHC 108.000 3.000
MNH C3B C4B CHC 117.000 3.000
MNH C4B C3B CAB 117.000 3.000
MNH C4B C3B C2B 108.000 3.000
MNH CAB C3B C2B 117.000 3.000
MNH C3B CAB HAB 120.000 3.000
MNH C3B CAB CBB 120.000 3.000
MNH HAB CAB CBB 120.000 3.000
MNH CAB CBB HBB2 120.000 3.000
MNH CAB CBB HBB1 120.000 3.000
MNH HBB2 CBB HBB1 120.000 3.000
MNH C3B C2B CMB 126.000 3.000
MNH C3B C2B C1B 108.000 3.000
MNH CMB C2B C1B 126.000 3.000
MNH C2B CMB HMB3 109.470 3.000
MNH C2B CMB HMB2 109.470 3.000
MNH C2B CMB HMB1 109.470 3.000
MNH HMB3 CMB HMB2 109.470 3.000
MNH HMB3 CMB HMB1 109.470 3.000
MNH HMB2 CMB HMB1 109.470 3.000
MNH C2B C1B CHB 117.000 3.000
MNH C2B C1B NB 108.000 3.000
MNH CHB C1B NB 108.000 3.000
MNH C1B CHB HHB 120.000 3.000
MNH C1B CHB C4A 120.000 3.000
MNH HHB CHB C4A 120.000 3.000
MNH MN NC C4C 109.500 3.000
MNH MN NC C1C 109.500 3.000
MNH C4C NC C1C 109.500 3.000
MNH NC C4C C3C 108.000 3.000
MNH NC C4C CHD 108.000 3.000
MNH C3C C4C CHD 117.000 3.000
MNH C4C C3C CAC 117.000 3.000
MNH C4C C3C C2C 108.000 3.000
MNH CAC C3C C2C 117.000 3.000
MNH C3C CAC HAC 120.000 3.000
MNH C3C CAC CBC 120.000 3.000
MNH HAC CAC CBC 120.000 3.000
MNH CAC CBC HBC2 120.000 3.000
MNH CAC CBC HBC1 120.000 3.000
MNH HBC2 CBC HBC1 120.000 3.000
MNH C3C C2C CMC 126.000 3.000
MNH C3C C2C C1C 108.000 3.000
MNH CMC C2C C1C 126.000 3.000
MNH C2C CMC HMC3 109.470 3.000
MNH C2C CMC HMC2 109.470 3.000
MNH C2C CMC HMC1 109.470 3.000
MNH HMC3 CMC HMC2 109.470 3.000
MNH HMC3 CMC HMC1 109.470 3.000
MNH HMC2 CMC HMC1 109.470 3.000
MNH C2C C1C CHC 117.000 3.000
MNH C2C C1C NC 108.000 3.000
MNH CHC C1C NC 108.000 3.000
MNH C1C CHC HHC 120.000 3.000
MNH C1C CHC C4B 120.000 3.000
MNH HHC CHC C4B 120.000 3.000
MNH MN NA C4A 109.500 3.000
MNH MN NA C1A 109.500 3.000
MNH C4A NA C1A 109.500 3.000
MNH NA C4A C3A 108.000 3.000
MNH NA C4A CHB 108.000 3.000
MNH C3A C4A CHB 117.000 3.000
MNH C4A C3A CMA 126.000 3.000
MNH C4A C3A C2A 108.000 3.000
MNH CMA C3A C2A 126.000 3.000
MNH C3A CMA HMA3 109.470 3.000
MNH C3A CMA HMA2 109.470 3.000
MNH C3A CMA HMA1 109.470 3.000
MNH HMA3 CMA HMA2 109.470 3.000
MNH HMA3 CMA HMA1 109.470 3.000
MNH HMA2 CMA HMA1 109.470 3.000
MNH C3A C2A C1A 108.000 3.000
MNH C3A C2A CAA 126.000 3.000
MNH C1A C2A CAA 126.000 3.000
MNH C2A C1A CHA 117.000 3.000
MNH C2A C1A NA 108.000 3.000
MNH CHA C1A NA 108.000 3.000
MNH C2A CAA HAA1 109.470 3.000
MNH C2A CAA HAA2 109.470 3.000
MNH C2A CAA CBA 109.470 3.000
MNH HAA1 CAA HAA2 107.900 3.000
MNH HAA1 CAA CBA 109.470 3.000
MNH HAA2 CAA CBA 109.470 3.000
MNH CAA CBA HBA1 109.470 3.000
MNH CAA CBA HBA2 109.470 3.000
MNH CAA CBA CGA 109.470 3.000
MNH HBA1 CBA HBA2 107.900 3.000
MNH HBA1 CBA CGA 109.470 3.000
MNH HBA2 CBA CGA 109.470 3.000
MNH CBA CGA O1A 118.500 3.000
MNH CBA CGA O2A 118.500 3.000
MNH O1A CGA O2A 123.000 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
MNH var_1 O2D CGD CBD CAD 139.221 20.000 3
MNH var_2 CGD CBD CAD C3D -167.884 20.000 3
MNH var_3 CBD CAD C3D C4D 93.036 20.000 2
MNH CONST_1 CAD C3D C2D C1D 180.000 0.000 0
MNH var_4 C3D C2D CMD HMD1 -153.366 20.000 1
MNH CONST_2 C3D C2D C1D CHD 180.000 0.000 0
MNH var_5 C2D C1D CHD C4C 163.631 20.000 1
MNH var_6 C1D CHD C4C NC 12.266 20.000 1
MNH CONST_3 CAD C3D C4D ND 180.000 0.000 0
MNH var_7 C3D C4D CHA C1A -174.267 20.000 1
MNH var_8 C4D CHA C1A C2A 179.969 20.000 1
MNH CONST_4 C3D C4D ND MN 0.000 0.000 0
MNH CONST_5 C4D ND C1D C2D 3.239 0.000 0
MNH var_9 C4D ND MN NA -18.009 20.000 1
MNH var_10 ND MN NB C4B -94.334 20.000 1
MNH CONST_6 MN NB C1B C2B 167.460 0.000 0
MNH CONST_7 MN NB C4B C3B -169.199 0.000 0
MNH CONST_8 NB C4B C3B C2B 0.000 0.000 0
MNH var_11 C4B C3B CAB CBB 137.272 20.000 1
MNH CONST_9 C3B CAB CBB HBB1 -0.016 0.000 0
MNH CONST_10 C4B C3B C2B C1B 0.000 0.000 0
MNH var_12 C3B C2B CMB HMB1 -89.247 20.000 1
MNH CONST_11 C3B C2B C1B CHB 180.000 0.000 0
MNH var_13 C2B C1B CHB C4A 177.726 20.000 1
MNH var_14 C1B CHB C4A NA 5.864 20.000 1
MNH var_15 ND MN NC C4C -19.721 20.000 1
MNH CONST_12 MN NC C1C C2C 0.000 0.000 0
MNH CONST_13 MN NC C4C C3C 0.000 0.000 0
MNH CONST_14 NC C4C C3C C2C 0.000 0.000 0
MNH var_16 C4C C3C CAC CBC 64.176 20.000 1
MNH CONST_15 C3C CAC CBC HBC1 -0.008 0.000 0
MNH CONST_16 C4C C3C C2C C1C 0.000 0.000 0
MNH var_17 C3C C2C CMC HMC1 -70.276 20.000 1
MNH CONST_17 C3C C2C C1C CHC 180.000 0.000 0
MNH var_18 C2C C1C CHC C4B 178.047 20.000 1
MNH var_19 C1C CHC C4B NB 4.136 20.000 1
MNH var_20 ND MN NA C4A -175.829 20.000 1
MNH CONST_18 MN NA C1A C2A 0.000 0.000 0
MNH CONST_19 MN NA C4A C3A 0.000 0.000 0
MNH CONST_20 NA C4A C3A C2A 0.000 0.000 0
MNH var_21 C4A C3A CMA HMA1 -88.206 20.000 1
MNH CONST_21 C4A C3A C2A CAA 180.000 0.000 0
MNH CONST_22 C3A C2A C1A CHA 180.000 0.000 0
MNH var_22 C3A C2A CAA CBA -83.023 20.000 2
MNH var_23 C2A CAA CBA CGA 166.161 20.000 3
MNH var_24 CAA CBA CGA O2A -170.192 20.000 3
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
MNH plan-1 CHA 0.020
MNH plan-1 C1A 0.020
MNH plan-1 C4D 0.020
MNH plan-1 HHA 0.020
MNH plan-2 CHB 0.020
MNH plan-2 C4A 0.020
MNH plan-2 C1B 0.020
MNH plan-2 HHB 0.020
MNH plan-3 CHC 0.020
MNH plan-3 C4B 0.020
MNH plan-3 C1C 0.020
MNH plan-3 HHC 0.020
MNH plan-4 CHD 0.020
MNH plan-4 C4C 0.020
MNH plan-4 C1D 0.020
MNH plan-4 HHD 0.020
MNH plan-5 C1A 0.020
MNH plan-5 CHA 0.020
MNH plan-5 NA 0.020
MNH plan-5 C2A 0.020
MNH plan-5 C3A 0.020
MNH plan-5 C4A 0.020
MNH plan-5 CAA 0.020
MNH plan-5 CMA 0.020
MNH plan-5 CHB 0.020
MNH plan-5 HHA 0.020
MNH plan-5 HHB 0.020
MNH plan-6 CGA 0.020
MNH plan-6 CBA 0.020
MNH plan-6 O1A 0.020
MNH plan-6 O2A 0.020
MNH plan-7 NB 0.020
MNH plan-7 MN 0.020
MNH plan-7 C1B 0.020
MNH plan-7 C4B 0.020
MNH plan-7 C2B 0.020
MNH plan-7 C3B 0.020
MNH plan-7 CHB 0.020
MNH plan-7 CMB 0.020
MNH plan-7 CAB 0.020
MNH plan-7 CHC 0.020
MNH plan-7 HHB 0.020
MNH plan-7 HAB 0.020
MNH plan-7 HHC 0.020
MNH plan-8 CAB 0.020
MNH plan-8 C3B 0.020
MNH plan-8 CBB 0.020
MNH plan-8 HAB 0.020
MNH plan-8 HBB1 0.020
MNH plan-8 HBB2 0.020
MNH plan-9 C1C 0.020
MNH plan-9 CHC 0.020
MNH plan-9 NC 0.020
MNH plan-9 C2C 0.020
MNH plan-9 C3C 0.020
MNH plan-9 C4C 0.020
MNH plan-9 CMC 0.020
MNH plan-9 CAC 0.020
MNH plan-9 CHD 0.020
MNH plan-9 HHC 0.020
MNH plan-9 HAC 0.020
MNH plan-9 HHD 0.020
MNH plan-10 CAC 0.020
MNH plan-10 C3C 0.020
MNH plan-10 CBC 0.020
MNH plan-10 HAC 0.020
MNH plan-10 HBC1 0.020
MNH plan-10 HBC2 0.020
MNH plan-11 C1D 0.020
MNH plan-11 CHD 0.020
MNH plan-11 ND 0.020
MNH plan-11 C2D 0.020
MNH plan-11 C3D 0.020
MNH plan-11 C4D 0.020
MNH plan-11 CMD 0.020
MNH plan-11 CAD 0.020
MNH plan-11 CHA 0.020
MNH plan-11 HHD 0.020
MNH plan-11 HHA 0.020
MNH plan-12 CGD 0.020
MNH plan-12 CBD 0.020
MNH plan-12 O1D 0.020
MNH plan-12 O2D 0.020
# ------------------------------------------------------
|
