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
|
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
CDZ CDZ '3,5-dihydroxy-4,6,6-tris(3-methylbut' non-polymer 65 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDZ
#
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
CDZ OAI O O 0.000 0.000 0.000 0.000
CDZ CAV C C 0.000 -0.929 -0.048 -0.781
CDZ CBB C CH1 0.000 -0.761 -0.737 -2.111
CDZ HBB H H 0.000 -1.347 -0.207 -2.875
CDZ CAG C CH3 0.000 -1.252 -2.181 -2.002
CDZ HAGB H H 0.000 -1.135 -2.667 -2.937
CDZ HAGA H H 0.000 -0.688 -2.693 -1.267
CDZ HAG H H 0.000 -2.276 -2.188 -1.728
CDZ CAH C CH3 0.000 0.717 -0.728 -2.506
CDZ HAHB H H 0.000 0.837 -1.212 -3.441
CDZ HAHA H H 0.000 1.058 0.272 -2.582
CDZ HAH H H 0.000 1.284 -1.239 -1.771
CDZ CBA C CR6 0.000 -2.166 0.543 -0.444
CDZ CAX C CR6 0.000 -2.903 0.048 0.645
CDZ OAK O OH1 0.000 -2.401 -0.991 1.344
CDZ HOAK H H 0.000 -1.522 -1.206 1.009
CDZ CAZ C CR6 0.000 -4.131 0.585 1.033
CDZ CAP C CH2 0.000 -4.847 -0.015 2.216
CDZ HAP H H 0.000 -5.491 0.740 2.672
CDZ HAPA H H 0.000 -4.114 -0.357 2.949
CDZ CAM C C1 0.000 -5.685 -1.181 1.758
CDZ HAM H H 0.000 -6.456 -1.034 1.020
CDZ CAS C C 0.000 -5.475 -2.374 2.256
CDZ CAA C CH3 0.000 -6.291 -3.546 1.774
CDZ HAAB H H 0.000 -6.392 -4.254 2.556
CDZ HAAA H H 0.000 -7.251 -3.211 1.476
CDZ HAA H H 0.000 -5.805 -4.000 0.949
CDZ CAB C CH3 0.000 -4.420 -2.574 3.313
CDZ HABB H H 0.000 -4.094 -3.582 3.302
CDZ HABA H H 0.000 -3.597 -1.936 3.118
CDZ HAB H H 0.000 -4.824 -2.346 4.265
CDZ CAW C CR6 0.000 -4.700 1.624 0.385
CDZ OAJ O OH1 0.000 -5.887 2.114 0.791
CDZ H36 H H 0.000 -6.230 1.564 1.507
CDZ CAY C CR6 0.000 -2.657 1.631 -1.204
CDZ OAL O O 0.000 -2.030 2.070 -2.148
CDZ CBC C CT 0.000 -3.989 2.232 -0.803
CDZ CAR C CH2 0.000 -4.926 2.139 -2.009
CDZ HAR H H 0.000 -4.465 2.634 -2.866
CDZ HARA H H 0.000 -5.872 2.630 -1.773
CDZ CAO C C1 0.000 -5.177 0.691 -2.339
CDZ HAO H H 0.000 -4.354 0.046 -2.596
CDZ CAU C C 0.000 -6.398 0.215 -2.313
CDZ CAE C CH3 0.000 -6.654 -1.224 -2.682
CDZ HAEB H H 0.000 -7.621 -1.315 -3.104
CDZ HAEA H H 0.000 -5.930 -1.543 -3.387
CDZ HAE H H 0.000 -6.590 -1.829 -1.814
CDZ CAF C CH3 0.000 -7.545 1.107 -1.915
CDZ HAFB H H 0.000 -8.340 0.515 -1.539
CDZ HAFA H H 0.000 -7.225 1.783 -1.165
CDZ HAF H H 0.000 -7.881 1.651 -2.759
CDZ CAQ C CH2 0.000 -3.763 3.716 -0.506
CDZ HAQ H H 0.000 -4.720 4.192 -0.282
CDZ HAQA H H 0.000 -3.313 4.196 -1.377
CDZ CAN C C1 0.000 -2.841 3.855 0.679
CDZ HAN H H 0.000 -3.083 3.371 1.610
CDZ CAT C C 0.000 -1.746 4.567 0.577
CDZ CAD C CH3 0.000 -0.825 4.707 1.761
CDZ HADB H H 0.000 -0.886 3.837 2.363
CDZ HADA H H 0.000 0.172 4.830 1.422
CDZ HAD H H 0.000 -1.109 5.552 2.333
CDZ CAC C CH3 0.000 -1.407 5.246 -0.725
CDZ HACB H H 0.000 -1.312 4.519 -1.490
CDZ HACA H H 0.000 -2.178 5.926 -0.981
CDZ HAC H H 0.000 -0.493 5.772 -0.624
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
CDZ OAI n/a CAV START
CDZ CAV OAI CBA .
CDZ CBB CAV CAH .
CDZ HBB CBB . .
CDZ CAG CBB HAG .
CDZ HAGB CAG . .
CDZ HAGA CAG . .
CDZ HAG CAG . .
CDZ CAH CBB HAH .
CDZ HAHB CAH . .
CDZ HAHA CAH . .
CDZ HAH CAH . .
CDZ CBA CAV CAY .
CDZ CAX CBA CAZ .
CDZ OAK CAX HOAK .
CDZ HOAK OAK . .
CDZ CAZ CAX CAW .
CDZ CAP CAZ CAM .
CDZ HAP CAP . .
CDZ HAPA CAP . .
CDZ CAM CAP CAS .
CDZ HAM CAM . .
CDZ CAS CAM CAB .
CDZ CAA CAS HAA .
CDZ HAAB CAA . .
CDZ HAAA CAA . .
CDZ HAA CAA . .
CDZ CAB CAS HAB .
CDZ HABB CAB . .
CDZ HABA CAB . .
CDZ HAB CAB . .
CDZ CAW CAZ OAJ .
CDZ OAJ CAW H36 .
CDZ H36 OAJ . .
CDZ CAY CBA CBC .
CDZ OAL CAY . .
CDZ CBC CAY CAQ .
CDZ CAR CBC CAO .
CDZ HAR CAR . .
CDZ HARA CAR . .
CDZ CAO CAR CAU .
CDZ HAO CAO . .
CDZ CAU CAO CAF .
CDZ CAE CAU HAE .
CDZ HAEB CAE . .
CDZ HAEA CAE . .
CDZ HAE CAE . .
CDZ CAF CAU HAF .
CDZ HAFB CAF . .
CDZ HAFA CAF . .
CDZ HAF CAF . .
CDZ CAQ CBC CAN .
CDZ HAQ CAQ . .
CDZ HAQA CAQ . .
CDZ CAN CAQ CAT .
CDZ HAN CAN . .
CDZ CAT CAN CAC .
CDZ CAD CAT HAD .
CDZ HADB CAD . .
CDZ HADA CAD . .
CDZ HAD CAD . .
CDZ CAC CAT HAC .
CDZ HACB CAC . .
CDZ HACA CAC . .
CDZ HAC CAC . END
CDZ CBC CAW . 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
CDZ CAC CAT single 1.500 0.020
CDZ HAC CAC single 1.059 0.020
CDZ HACA CAC single 1.059 0.020
CDZ HACB CAC single 1.059 0.020
CDZ CAD CAT single 1.500 0.020
CDZ CAT CAN double 1.340 0.020
CDZ HAD CAD single 1.059 0.020
CDZ HADA CAD single 1.059 0.020
CDZ HADB CAD single 1.059 0.020
CDZ CAN CAQ single 1.510 0.020
CDZ HAN CAN single 1.077 0.020
CDZ CAQ CBC single 1.524 0.020
CDZ HAQ CAQ single 1.092 0.020
CDZ HAQA CAQ single 1.092 0.020
CDZ CAR CBC single 1.524 0.020
CDZ CBC CAW single 1.500 0.020
CDZ CBC CAY single 1.500 0.020
CDZ CAO CAR single 1.510 0.020
CDZ HAR CAR single 1.092 0.020
CDZ HARA CAR single 1.092 0.020
CDZ CAU CAO double 1.340 0.020
CDZ HAO CAO single 1.077 0.020
CDZ CAF CAU single 1.500 0.020
CDZ CAE CAU single 1.500 0.020
CDZ HAF CAF single 1.059 0.020
CDZ HAFA CAF single 1.059 0.020
CDZ HAFB CAF single 1.059 0.020
CDZ HAE CAE single 1.059 0.020
CDZ HAEA CAE single 1.059 0.020
CDZ HAEB CAE single 1.059 0.020
CDZ OAJ CAW single 1.362 0.020
CDZ CAW CAZ double 1.487 0.020
CDZ OAL CAY double 1.250 0.020
CDZ CAY CBA single 1.487 0.020
CDZ CBA CAV single 1.500 0.020
CDZ CAX CBA double 1.487 0.020
CDZ CAV OAI double 1.220 0.020
CDZ CBB CAV single 1.500 0.020
CDZ CAH CBB single 1.524 0.020
CDZ CAG CBB single 1.524 0.020
CDZ HBB CBB single 1.099 0.020
CDZ HAH CAH single 1.059 0.020
CDZ HAHA CAH single 1.059 0.020
CDZ HAHB CAH single 1.059 0.020
CDZ HAG CAG single 1.059 0.020
CDZ HAGA CAG single 1.059 0.020
CDZ HAGB CAG single 1.059 0.020
CDZ OAK CAX single 1.362 0.020
CDZ CAZ CAX single 1.487 0.020
CDZ HOAK OAK single 0.967 0.020
CDZ CAP CAZ single 1.511 0.020
CDZ CAM CAP single 1.510 0.020
CDZ HAP CAP single 1.092 0.020
CDZ HAPA CAP single 1.092 0.020
CDZ CAS CAM double 1.340 0.020
CDZ HAM CAM single 1.077 0.020
CDZ CAB CAS single 1.500 0.020
CDZ CAA CAS single 1.500 0.020
CDZ HAB CAB single 1.059 0.020
CDZ HABA CAB single 1.059 0.020
CDZ HABB CAB single 1.059 0.020
CDZ HAA CAA single 1.059 0.020
CDZ HAAA CAA single 1.059 0.020
CDZ HAAB CAA single 1.059 0.020
CDZ H36 OAJ 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
CDZ OAI CAV CBB 120.500 3.000
CDZ OAI CAV CBA 120.500 3.000
CDZ CBB CAV CBA 120.000 3.000
CDZ CAV CBB HBB 108.810 3.000
CDZ CAV CBB CAG 109.470 3.000
CDZ CAV CBB CAH 109.470 3.000
CDZ HBB CBB CAG 108.340 3.000
CDZ HBB CBB CAH 108.340 3.000
CDZ CAG CBB CAH 111.000 3.000
CDZ CBB CAG HAGB 109.470 3.000
CDZ CBB CAG HAGA 109.470 3.000
CDZ CBB CAG HAG 109.470 3.000
CDZ HAGB CAG HAGA 109.470 3.000
CDZ HAGB CAG HAG 109.470 3.000
CDZ HAGA CAG HAG 109.470 3.000
CDZ CBB CAH HAHB 109.470 3.000
CDZ CBB CAH HAHA 109.470 3.000
CDZ CBB CAH HAH 109.470 3.000
CDZ HAHB CAH HAHA 109.470 3.000
CDZ HAHB CAH HAH 109.470 3.000
CDZ HAHA CAH HAH 109.470 3.000
CDZ CAV CBA CAX 120.000 3.000
CDZ CAV CBA CAY 120.000 3.000
CDZ CAX CBA CAY 120.000 3.000
CDZ CBA CAX OAK 120.000 3.000
CDZ CBA CAX CAZ 120.000 3.000
CDZ OAK CAX CAZ 120.000 3.000
CDZ CAX OAK HOAK 109.470 3.000
CDZ CAX CAZ CAP 120.000 3.000
CDZ CAX CAZ CAW 120.000 3.000
CDZ CAP CAZ CAW 120.000 3.000
CDZ CAZ CAP HAP 109.470 3.000
CDZ CAZ CAP HAPA 109.470 3.000
CDZ CAZ CAP CAM 109.470 3.000
CDZ HAP CAP HAPA 107.900 3.000
CDZ HAP CAP CAM 109.470 3.000
CDZ HAPA CAP CAM 109.470 3.000
CDZ CAP CAM HAM 120.000 3.000
CDZ CAP CAM CAS 120.500 3.000
CDZ HAM CAM CAS 120.000 3.000
CDZ CAM CAS CAA 120.000 3.000
CDZ CAM CAS CAB 120.000 3.000
CDZ CAA CAS CAB 120.000 3.000
CDZ CAS CAA HAAB 109.470 3.000
CDZ CAS CAA HAAA 109.470 3.000
CDZ CAS CAA HAA 109.470 3.000
CDZ HAAB CAA HAAA 109.470 3.000
CDZ HAAB CAA HAA 109.470 3.000
CDZ HAAA CAA HAA 109.470 3.000
CDZ CAS CAB HABB 109.470 3.000
CDZ CAS CAB HABA 109.470 3.000
CDZ CAS CAB HAB 109.470 3.000
CDZ HABB CAB HABA 109.470 3.000
CDZ HABB CAB HAB 109.470 3.000
CDZ HABA CAB HAB 109.470 3.000
CDZ CAZ CAW OAJ 120.000 3.000
CDZ CAZ CAW CBC 120.000 3.000
CDZ OAJ CAW CBC 120.000 3.000
CDZ CAW OAJ H36 109.470 3.000
CDZ CBA CAY OAL 120.000 3.000
CDZ CBA CAY CBC 120.000 3.000
CDZ OAL CAY CBC 120.000 3.000
CDZ CAY CBC CAR 109.500 3.000
CDZ CAY CBC CAQ 109.500 3.000
CDZ CAY CBC CAW 109.500 3.000
CDZ CAR CBC CAQ 111.000 3.000
CDZ CAR CBC CAW 109.500 3.000
CDZ CAQ CBC CAW 109.500 3.000
CDZ CBC CAR HAR 109.470 3.000
CDZ CBC CAR HARA 109.470 3.000
CDZ CBC CAR CAO 109.470 3.000
CDZ HAR CAR HARA 107.900 3.000
CDZ HAR CAR CAO 109.470 3.000
CDZ HARA CAR CAO 109.470 3.000
CDZ CAR CAO HAO 120.000 3.000
CDZ CAR CAO CAU 120.500 3.000
CDZ HAO CAO CAU 120.000 3.000
CDZ CAO CAU CAE 120.000 3.000
CDZ CAO CAU CAF 120.000 3.000
CDZ CAE CAU CAF 120.000 3.000
CDZ CAU CAE HAEB 109.470 3.000
CDZ CAU CAE HAEA 109.470 3.000
CDZ CAU CAE HAE 109.470 3.000
CDZ HAEB CAE HAEA 109.470 3.000
CDZ HAEB CAE HAE 109.470 3.000
CDZ HAEA CAE HAE 109.470 3.000
CDZ CAU CAF HAFB 109.470 3.000
CDZ CAU CAF HAFA 109.470 3.000
CDZ CAU CAF HAF 109.470 3.000
CDZ HAFB CAF HAFA 109.470 3.000
CDZ HAFB CAF HAF 109.470 3.000
CDZ HAFA CAF HAF 109.470 3.000
CDZ CBC CAQ HAQ 109.470 3.000
CDZ CBC CAQ HAQA 109.470 3.000
CDZ CBC CAQ CAN 109.470 3.000
CDZ HAQ CAQ HAQA 107.900 3.000
CDZ HAQ CAQ CAN 109.470 3.000
CDZ HAQA CAQ CAN 109.470 3.000
CDZ CAQ CAN HAN 120.000 3.000
CDZ CAQ CAN CAT 120.500 3.000
CDZ HAN CAN CAT 120.000 3.000
CDZ CAN CAT CAD 120.000 3.000
CDZ CAN CAT CAC 120.000 3.000
CDZ CAD CAT CAC 120.000 3.000
CDZ CAT CAD HADB 109.470 3.000
CDZ CAT CAD HADA 109.470 3.000
CDZ CAT CAD HAD 109.470 3.000
CDZ HADB CAD HADA 109.470 3.000
CDZ HADB CAD HAD 109.470 3.000
CDZ HADA CAD HAD 109.470 3.000
CDZ CAT CAC HACB 109.470 3.000
CDZ CAT CAC HACA 109.470 3.000
CDZ CAT CAC HAC 109.470 3.000
CDZ HACB CAC HACA 109.470 3.000
CDZ HACB CAC HAC 109.470 3.000
CDZ HACA CAC HAC 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
CDZ var_1 OAI CAV CBB CAH -25.038 20.000 3
CDZ var_2 CAV CBB CAG HAG 59.960 20.000 3
CDZ var_3 CAV CBB CAH HAH 59.999 20.000 3
CDZ var_4 OAI CAV CBA CAY 116.207 20.000 1
CDZ CONST_1 CAV CBA CAX CAZ 180.000 0.000 0
CDZ var_5 CBA CAX OAK HOAK 4.550 20.000 1
CDZ CONST_2 CBA CAX CAZ CAW 0.000 0.000 0
CDZ var_6 CAX CAZ CAP CAM -86.196 20.000 2
CDZ var_7 CAZ CAP CAM CAS 120.841 20.000 1
CDZ CONST_3 CAP CAM CAS CAB 1.519 0.000 0
CDZ var_8 CAM CAS CAA HAA 90.010 20.000 1
CDZ var_9 CAM CAS CAB HAB 84.208 20.000 1
CDZ CONST_4 CAX CAZ CAW OAJ 180.000 0.000 0
CDZ var_10 CAZ CAW OAJ H36 -4.813 20.000 1
CDZ CONST_5 CAV CBA CAY CBC 180.000 0.000 0
CDZ CONST_6 CBA CAY CBC CAQ 120.000 0.000 0
CDZ CONST_7 CAY CBC CAW CAZ 0.000 0.000 0
CDZ var_11 CAY CBC CAR CAO 63.954 20.000 1
CDZ var_12 CBC CAR CAO CAU 120.160 20.000 1
CDZ CONST_8 CAR CAO CAU CAF -1.772 0.000 0
CDZ var_13 CAO CAU CAE HAE 90.009 20.000 1
CDZ var_14 CAO CAU CAF HAF 84.786 20.000 1
CDZ var_15 CAY CBC CAQ CAN -63.942 20.000 1
CDZ var_16 CBC CAQ CAN CAT 125.011 20.000 1
CDZ CONST_9 CAQ CAN CAT CAC 0.027 0.000 0
CDZ var_17 CAN CAT CAD HAD -89.944 20.000 1
CDZ var_18 CAN CAT CAC HAC -179.997 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
CDZ chir_01 CBC CAQ CAR CAW positiv
CDZ chir_02 CBB CAV CAH CAG 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
CDZ plan-1 CAT 0.020
CDZ plan-1 CAC 0.020
CDZ plan-1 CAD 0.020
CDZ plan-1 CAN 0.020
CDZ plan-1 CAQ 0.020
CDZ plan-1 HAN 0.020
CDZ plan-2 CAO 0.020
CDZ plan-2 CAR 0.020
CDZ plan-2 CAU 0.020
CDZ plan-2 HAO 0.020
CDZ plan-2 CAF 0.020
CDZ plan-2 CAE 0.020
CDZ plan-3 CAW 0.020
CDZ plan-3 CBC 0.020
CDZ plan-3 OAJ 0.020
CDZ plan-3 CAZ 0.020
CDZ plan-3 CAY 0.020
CDZ plan-3 CBA 0.020
CDZ plan-3 CAX 0.020
CDZ plan-3 OAL 0.020
CDZ plan-3 CAV 0.020
CDZ plan-3 OAK 0.020
CDZ plan-3 CAP 0.020
CDZ plan-4 CAV 0.020
CDZ plan-4 CBA 0.020
CDZ plan-4 OAI 0.020
CDZ plan-4 CBB 0.020
CDZ plan-5 CAM 0.020
CDZ plan-5 CAP 0.020
CDZ plan-5 CAS 0.020
CDZ plan-5 HAM 0.020
CDZ plan-5 CAB 0.020
CDZ plan-5 CAA 0.020
# ------------------------------------------------------
|
