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
|
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
P26 P26 '"4-[2-(1,1,3,3-tetramethyl-2,3-dihyd' non-polymer 52 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P26
#
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
P26 O1 O OC -0.500 0.000 0.000 0.000
P26 C22 C C 0.000 -0.814 -0.001 0.950
P26 O2 O OC -0.500 -0.477 -0.471 2.060
P26 C19 C CR6 0.000 -2.171 0.547 0.761
P26 C20 C CR16 0.000 -2.547 1.077 -0.475
P26 H20 H H 0.000 -1.844 1.087 -1.299
P26 C21 C CR16 0.000 -3.818 1.588 -0.644
P26 H21 H H 0.000 -4.110 2.002 -1.601
P26 C16 C CR6 0.000 -4.719 1.575 0.406
P26 C17 C CR16 0.000 -4.350 1.056 1.634
P26 H17 H H 0.000 -5.058 1.053 2.454
P26 C18 C CR16 0.000 -3.084 0.542 1.818
P26 H18 H H 0.000 -2.798 0.135 2.781
P26 C13 C CT 0.000 -6.104 2.134 0.213
P26 O3 O O2 0.000 -6.589 2.664 1.458
P26 C14 C CH2 0.000 -6.286 4.079 1.400
P26 H14 H H 0.000 -5.251 4.307 1.663
P26 H14A H H 0.000 -6.958 4.687 2.009
P26 C15 C CH2 0.000 -6.519 4.390 -0.099
P26 H15A H H 0.000 -5.929 5.241 -0.446
P26 H15 H H 0.000 -7.573 4.560 -0.331
P26 O4 O O2 0.000 -6.067 3.189 -0.757
P26 C10 C CR6 0.000 -7.028 1.042 -0.263
P26 C11 C CR16 0.000 -7.190 0.814 -1.617
P26 H11 H H 0.000 -6.653 1.418 -2.336
P26 C12 C CR16 0.000 -8.038 -0.186 -2.051
P26 H12 H H 0.000 -8.164 -0.365 -3.111
P26 C7 C CR6 0.000 -8.727 -0.962 -1.133
P26 C8 C CR6 0.000 -8.569 -0.731 0.220
P26 C9 C CR16 0.000 -7.720 0.273 0.653
P26 H9 H H 0.000 -7.596 0.456 1.713
P26 C02 C CT 0.000 -9.701 -2.101 -1.347
P26 C6 C CH3 0.000 -11.075 -1.559 -1.745
P26 H6B H H 0.000 -11.773 -2.354 -1.781
P26 H6A H H 0.000 -11.393 -0.843 -1.031
P26 H6 H H 0.000 -11.013 -1.101 -2.698
P26 C5 C CH3 0.000 -9.175 -3.053 -2.424
P26 H5B H H 0.000 -9.853 -3.858 -2.546
P26 H5A H H 0.000 -9.079 -2.532 -3.341
P26 H5 H H 0.000 -8.229 -3.431 -2.132
P26 C3 C CH2 0.000 -9.784 -2.824 0.015
P26 H3 H H 0.000 -9.060 -3.637 0.109
P26 H3A H H 0.000 -10.784 -3.201 0.235
P26 C01 C CT 0.000 -9.427 -1.698 1.008
P26 C1 C CH3 0.000 -8.638 -2.262 2.192
P26 H1B H H 0.000 -9.240 -2.956 2.720
P26 H1A H H 0.000 -7.767 -2.749 1.838
P26 H1 H H 0.000 -8.360 -1.472 2.841
P26 C2 C CH3 0.000 -10.697 -1.001 1.500
P26 H2B H H 0.000 -11.340 -1.713 1.950
P26 H2A H H 0.000 -10.441 -0.259 2.212
P26 H2 H H 0.000 -11.193 -0.548 0.681
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
P26 O1 n/a C22 START
P26 C22 O1 C19 .
P26 O2 C22 . .
P26 C19 C22 C20 .
P26 C20 C19 C21 .
P26 H20 C20 . .
P26 C21 C20 C16 .
P26 H21 C21 . .
P26 C16 C21 C13 .
P26 C17 C16 C18 .
P26 H17 C17 . .
P26 C18 C17 H18 .
P26 H18 C18 . .
P26 C13 C16 C10 .
P26 O3 C13 C14 .
P26 C14 O3 C15 .
P26 H14 C14 . .
P26 H14A C14 . .
P26 C15 C14 O4 .
P26 H15A C15 . .
P26 H15 C15 . .
P26 O4 C15 . .
P26 C10 C13 C11 .
P26 C11 C10 C12 .
P26 H11 C11 . .
P26 C12 C11 C7 .
P26 H12 C12 . .
P26 C7 C12 C02 .
P26 C8 C7 C9 .
P26 C9 C8 H9 .
P26 H9 C9 . .
P26 C02 C7 C3 .
P26 C6 C02 H6 .
P26 H6B C6 . .
P26 H6A C6 . .
P26 H6 C6 . .
P26 C5 C02 H5 .
P26 H5B C5 . .
P26 H5A C5 . .
P26 H5 C5 . .
P26 C3 C02 C01 .
P26 H3 C3 . .
P26 H3A C3 . .
P26 C01 C3 C2 .
P26 C1 C01 H1 .
P26 H1B C1 . .
P26 H1A C1 . .
P26 H1 C1 . .
P26 C2 C01 H2 .
P26 H2B C2 . .
P26 H2A C2 . .
P26 H2 C2 . END
P26 C19 C18 . ADD
P26 C13 O4 . ADD
P26 C10 C9 . ADD
P26 C8 C01 . 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
P26 O2 C22 deloc 1.250 0.020
P26 C22 O1 deloc 1.250 0.020
P26 C19 C22 single 1.500 0.020
P26 C19 C18 double 1.390 0.020
P26 C20 C19 single 1.390 0.020
P26 C18 C17 single 1.390 0.020
P26 C17 C16 double 1.390 0.020
P26 C21 C20 double 1.390 0.020
P26 C16 C21 single 1.390 0.020
P26 C13 C16 single 1.500 0.020
P26 C13 O4 single 1.426 0.020
P26 O3 C13 single 1.426 0.020
P26 C10 C13 single 1.500 0.020
P26 O4 C15 single 1.426 0.020
P26 C15 C14 single 1.524 0.020
P26 C14 O3 single 1.426 0.020
P26 C10 C9 double 1.390 0.020
P26 C11 C10 single 1.390 0.020
P26 C9 C8 single 1.390 0.020
P26 C8 C01 single 1.500 0.020
P26 C8 C7 double 1.487 0.020
P26 C2 C01 single 1.524 0.020
P26 C1 C01 single 1.524 0.020
P26 C01 C3 single 1.524 0.020
P26 C12 C11 double 1.390 0.020
P26 C7 C12 single 1.390 0.020
P26 C02 C7 single 1.500 0.020
P26 C6 C02 single 1.524 0.020
P26 C5 C02 single 1.524 0.020
P26 C3 C02 single 1.524 0.020
P26 H18 C18 single 1.083 0.020
P26 H17 C17 single 1.083 0.020
P26 H20 C20 single 1.083 0.020
P26 H21 C21 single 1.083 0.020
P26 H15 C15 single 1.092 0.020
P26 H15A C15 single 1.092 0.020
P26 H14 C14 single 1.092 0.020
P26 H14A C14 single 1.092 0.020
P26 H9 C9 single 1.083 0.020
P26 H2 C2 single 1.059 0.020
P26 H2A C2 single 1.059 0.020
P26 H2B C2 single 1.059 0.020
P26 H1 C1 single 1.059 0.020
P26 H1A C1 single 1.059 0.020
P26 H1B C1 single 1.059 0.020
P26 H11 C11 single 1.083 0.020
P26 H12 C12 single 1.083 0.020
P26 H6 C6 single 1.059 0.020
P26 H6A C6 single 1.059 0.020
P26 H6B C6 single 1.059 0.020
P26 H5 C5 single 1.059 0.020
P26 H5A C5 single 1.059 0.020
P26 H5B C5 single 1.059 0.020
P26 H3 C3 single 1.092 0.020
P26 H3A C3 single 1.092 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
P26 O1 C22 O2 123.000 3.000
P26 O1 C22 C19 120.000 3.000
P26 O2 C22 C19 120.000 3.000
P26 C22 C19 C20 120.000 3.000
P26 C22 C19 C18 120.000 3.000
P26 C20 C19 C18 120.000 3.000
P26 C19 C20 H20 120.000 3.000
P26 C19 C20 C21 120.000 3.000
P26 H20 C20 C21 120.000 3.000
P26 C20 C21 H21 120.000 3.000
P26 C20 C21 C16 120.000 3.000
P26 H21 C21 C16 120.000 3.000
P26 C21 C16 C17 120.000 3.000
P26 C21 C16 C13 120.000 3.000
P26 C17 C16 C13 120.000 3.000
P26 C16 C17 H17 120.000 3.000
P26 C16 C17 C18 120.000 3.000
P26 H17 C17 C18 120.000 3.000
P26 C17 C18 H18 120.000 3.000
P26 C17 C18 C19 120.000 3.000
P26 H18 C18 C19 120.000 3.000
P26 C16 C13 O3 109.500 3.000
P26 C16 C13 C10 109.500 3.000
P26 C16 C13 O4 109.500 3.000
P26 O3 C13 C10 109.500 3.000
P26 O3 C13 O4 109.500 3.000
P26 C10 C13 O4 109.500 3.000
P26 C13 O3 C14 111.800 3.000
P26 O3 C14 H14 109.470 3.000
P26 O3 C14 H14A 109.470 3.000
P26 O3 C14 C15 109.470 3.000
P26 H14 C14 H14A 107.900 3.000
P26 H14 C14 C15 109.470 3.000
P26 H14A C14 C15 109.470 3.000
P26 C14 C15 H15A 109.470 3.000
P26 C14 C15 H15 109.470 3.000
P26 C14 C15 O4 109.470 3.000
P26 H15A C15 H15 107.900 3.000
P26 H15A C15 O4 109.470 3.000
P26 H15 C15 O4 109.470 3.000
P26 C15 O4 C13 111.800 3.000
P26 C13 C10 C11 120.000 3.000
P26 C13 C10 C9 120.000 3.000
P26 C11 C10 C9 120.000 3.000
P26 C10 C11 H11 120.000 3.000
P26 C10 C11 C12 120.000 3.000
P26 H11 C11 C12 120.000 3.000
P26 C11 C12 H12 120.000 3.000
P26 C11 C12 C7 120.000 3.000
P26 H12 C12 C7 120.000 3.000
P26 C12 C7 C8 120.000 3.000
P26 C12 C7 C02 120.000 3.000
P26 C8 C7 C02 120.000 3.000
P26 C7 C8 C9 120.000 3.000
P26 C7 C8 C01 120.000 3.000
P26 C9 C8 C01 120.000 3.000
P26 C8 C9 H9 120.000 3.000
P26 C8 C9 C10 120.000 3.000
P26 H9 C9 C10 120.000 3.000
P26 C7 C02 C6 109.500 3.000
P26 C7 C02 C5 109.500 3.000
P26 C7 C02 C3 109.500 3.000
P26 C6 C02 C5 111.000 3.000
P26 C6 C02 C3 111.000 3.000
P26 C5 C02 C3 111.000 3.000
P26 C02 C6 H6B 109.470 3.000
P26 C02 C6 H6A 109.470 3.000
P26 C02 C6 H6 109.470 3.000
P26 H6B C6 H6A 109.470 3.000
P26 H6B C6 H6 109.470 3.000
P26 H6A C6 H6 109.470 3.000
P26 C02 C5 H5B 109.470 3.000
P26 C02 C5 H5A 109.470 3.000
P26 C02 C5 H5 109.470 3.000
P26 H5B C5 H5A 109.470 3.000
P26 H5B C5 H5 109.470 3.000
P26 H5A C5 H5 109.470 3.000
P26 C02 C3 H3 109.470 3.000
P26 C02 C3 H3A 109.470 3.000
P26 C02 C3 C01 109.500 3.000
P26 H3 C3 H3A 107.900 3.000
P26 H3 C3 C01 109.470 3.000
P26 H3A C3 C01 109.470 3.000
P26 C3 C01 C1 111.000 3.000
P26 C3 C01 C2 111.000 3.000
P26 C3 C01 C8 109.500 3.000
P26 C1 C01 C2 111.000 3.000
P26 C1 C01 C8 109.500 3.000
P26 C2 C01 C8 109.500 3.000
P26 C01 C1 H1B 109.470 3.000
P26 C01 C1 H1A 109.470 3.000
P26 C01 C1 H1 109.470 3.000
P26 H1B C1 H1A 109.470 3.000
P26 H1B C1 H1 109.470 3.000
P26 H1A C1 H1 109.470 3.000
P26 C01 C2 H2B 109.470 3.000
P26 C01 C2 H2A 109.470 3.000
P26 C01 C2 H2 109.470 3.000
P26 H2B C2 H2A 109.470 3.000
P26 H2B C2 H2 109.470 3.000
P26 H2A C2 H2 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
P26 var_1 O1 C22 C19 C20 -0.515 20.000 1
P26 CONST_1 C22 C19 C18 C17 180.000 0.000 0
P26 CONST_2 C22 C19 C20 C21 180.000 0.000 0
P26 CONST_3 C19 C20 C21 C16 0.000 0.000 0
P26 CONST_4 C20 C21 C16 C13 180.000 0.000 0
P26 CONST_5 C21 C16 C17 C18 0.000 0.000 0
P26 CONST_6 C16 C17 C18 C19 0.000 0.000 0
P26 var_2 C21 C16 C13 C10 89.999 20.000 1
P26 var_3 C16 C13 O4 C15 -120.000 20.000 1
P26 var_4 C16 C13 O3 C14 90.000 20.000 1
P26 var_5 C13 O3 C14 C15 30.000 20.000 1
P26 var_6 O3 C14 C15 O4 -30.000 20.000 3
P26 var_7 C14 C15 O4 C13 30.000 20.000 1
P26 var_8 C16 C13 C10 C11 -90.273 20.000 1
P26 CONST_7 C13 C10 C9 C8 180.000 0.000 0
P26 CONST_8 C13 C10 C11 C12 180.000 0.000 0
P26 CONST_9 C10 C11 C12 C7 0.000 0.000 0
P26 CONST_10 C11 C12 C7 C02 180.000 0.000 0
P26 CONST_11 C12 C7 C8 C9 0.000 0.000 0
P26 var_9 C7 C8 C01 C3 30.000 20.000 1
P26 CONST_12 C7 C8 C9 C10 0.000 0.000 0
P26 var_10 C12 C7 C02 C3 150.000 20.000 1
P26 var_11 C7 C02 C6 H6 66.536 20.000 1
P26 var_12 C7 C02 C5 H5 58.565 20.000 1
P26 var_13 C7 C02 C3 C01 30.000 20.000 1
P26 var_14 C02 C3 C01 C2 90.000 20.000 1
P26 var_15 C3 C01 C1 H1 177.290 20.000 1
P26 var_16 C3 C01 C2 H2 -62.377 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
P26 chir_01 C13 C16 O4 O3 positiv
P26 chir_02 C01 C8 C2 C1 positiv
P26 chir_03 C02 C7 C6 C5 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
P26 plan-1 C22 0.020
P26 plan-1 O2 0.020
P26 plan-1 O1 0.020
P26 plan-1 C19 0.020
P26 plan-2 C19 0.020
P26 plan-2 C22 0.020
P26 plan-2 C18 0.020
P26 plan-2 C20 0.020
P26 plan-2 C17 0.020
P26 plan-2 C21 0.020
P26 plan-2 C16 0.020
P26 plan-2 H18 0.020
P26 plan-2 H17 0.020
P26 plan-2 H20 0.020
P26 plan-2 H21 0.020
P26 plan-2 C13 0.020
P26 plan-3 C10 0.020
P26 plan-3 C13 0.020
P26 plan-3 C9 0.020
P26 plan-3 C11 0.020
P26 plan-3 C8 0.020
P26 plan-3 C12 0.020
P26 plan-3 C7 0.020
P26 plan-3 H9 0.020
P26 plan-3 C01 0.020
P26 plan-3 H11 0.020
P26 plan-3 H12 0.020
P26 plan-3 C02 0.020
# ------------------------------------------------------
|
