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
|
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
PXB PXB 'parecoxib ' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXB
#
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
PXB O16 O OS 0.000 0.000 0.000 0.000
PXB S12 S ST 0.000 -0.981 0.304 -0.981
PXB O14 O OS 0.000 -0.774 0.108 -2.373
PXB N8 N NH1 0.000 -1.358 1.904 -0.785
PXB HN8 H H 0.000 -1.377 2.520 -1.585
PXB C4 C C 0.000 -1.639 2.385 0.442
PXB O6 O O 0.000 -1.615 1.645 1.403
PXB C2 C CH2 0.000 -1.983 3.842 0.621
PXB H2 H H 0.000 -2.872 4.080 0.034
PXB H2A H H 0.000 -1.147 4.457 0.281
PXB C1 C CH3 0.000 -2.256 4.123 2.100
PXB H1B H H 0.000 -1.394 3.891 2.672
PXB H1A H H 0.000 -2.497 5.147 2.230
PXB H1 H H 0.000 -3.068 3.527 2.432
PXB C18 C CR6 0.000 -2.415 -0.627 -0.555
PXB C24 C CR16 0.000 -2.601 -1.047 0.749
PXB H24 H H 0.000 -1.864 -0.807 1.505
PXB C23 C CR16 0.000 -3.726 -1.772 1.089
PXB H23 H H 0.000 -3.874 -2.093 2.113
PXB C22 C CR6 0.000 -4.669 -2.089 0.114
PXB C21 C CR16 0.000 -4.474 -1.667 -1.200
PXB H21 H H 0.000 -5.204 -1.909 -1.962
PXB C20 C CR16 0.000 -3.348 -0.938 -1.527
PXB H20 H H 0.000 -3.194 -0.611 -2.548
PXB C31 C CR5 0.000 -5.877 -2.871 0.473
PXB C35 C CR5 0.000 -7.286 -2.437 0.471
PXB N39 N NRD5 0.000 -7.969 -3.485 0.862
PXB O37 O O2 0.000 -7.254 -4.429 1.092
PXB C33 C CR5 0.000 -5.956 -4.169 0.891
PXB C55 C CH3 0.000 -4.805 -5.123 1.088
PXB H55B H H 0.000 -5.133 -6.114 0.907
PXB H55A H H 0.000 -4.026 -4.880 0.413
PXB H55 H H 0.000 -4.448 -5.046 2.082
PXB C42 C CR6 0.000 -7.818 -1.101 0.104
PXB C48 C CR16 0.000 -7.150 0.052 0.512
PXB H48 H H 0.000 -6.244 -0.025 1.100
PXB C47 C CR16 0.000 -7.645 1.293 0.163
PXB H47 H H 0.000 -7.122 2.190 0.471
PXB C46 C CR16 0.000 -8.807 1.392 -0.580
PXB H46 H H 0.000 -9.195 2.367 -0.848
PXB C45 C CR16 0.000 -9.477 0.251 -0.981
PXB H45 H H 0.000 -10.388 0.334 -1.562
PXB C44 C CR16 0.000 -8.988 -0.995 -0.643
PXB H44 H H 0.000 -9.514 -1.888 -0.959
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
PXB O16 n/a S12 START
PXB S12 O16 C18 .
PXB O14 S12 . .
PXB N8 S12 C4 .
PXB HN8 N8 . .
PXB C4 N8 C2 .
PXB O6 C4 . .
PXB C2 C4 C1 .
PXB H2 C2 . .
PXB H2A C2 . .
PXB C1 C2 H1 .
PXB H1B C1 . .
PXB H1A C1 . .
PXB H1 C1 . .
PXB C18 S12 C24 .
PXB C24 C18 C23 .
PXB H24 C24 . .
PXB C23 C24 C22 .
PXB H23 C23 . .
PXB C22 C23 C31 .
PXB C21 C22 C20 .
PXB H21 C21 . .
PXB C20 C21 H20 .
PXB H20 C20 . .
PXB C31 C22 C35 .
PXB C35 C31 C42 .
PXB N39 C35 O37 .
PXB O37 N39 C33 .
PXB C33 O37 C55 .
PXB C55 C33 H55 .
PXB H55B C55 . .
PXB H55A C55 . .
PXB H55 C55 . .
PXB C42 C35 C48 .
PXB C48 C42 C47 .
PXB H48 C48 . .
PXB C47 C48 C46 .
PXB H47 C47 . .
PXB C46 C47 C45 .
PXB H46 C46 . .
PXB C45 C46 C44 .
PXB H45 C45 . .
PXB C44 C45 H44 .
PXB H44 C44 . END
PXB C18 C20 . ADD
PXB C31 C33 . ADD
PXB C42 C44 . 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
PXB C1 C2 single 1.513 0.020
PXB C2 C4 single 1.510 0.020
PXB O6 C4 double 1.220 0.020
PXB C4 N8 single 1.330 0.020
PXB N8 S12 single 1.600 0.020
PXB O14 S12 double 1.436 0.020
PXB S12 O16 double 1.436 0.020
PXB C18 S12 single 1.595 0.020
PXB C18 C20 double 1.390 0.020
PXB C24 C18 single 1.390 0.020
PXB C20 C21 single 1.390 0.020
PXB C21 C22 double 1.390 0.020
PXB C22 C23 single 1.390 0.020
PXB C31 C22 single 1.490 0.020
PXB C23 C24 double 1.390 0.020
PXB C31 C33 double 1.490 0.020
PXB C35 C31 single 1.490 0.020
PXB C33 O37 single 1.370 0.020
PXB C55 C33 single 1.506 0.020
PXB N39 C35 double 1.350 0.020
PXB C42 C35 single 1.490 0.020
PXB O37 N39 single 1.337 0.020
PXB C42 C44 double 1.390 0.020
PXB C48 C42 single 1.390 0.020
PXB C44 C45 single 1.390 0.020
PXB C45 C46 double 1.390 0.020
PXB C46 C47 single 1.390 0.020
PXB C47 C48 double 1.390 0.020
PXB H1 C1 single 1.059 0.020
PXB H1A C1 single 1.059 0.020
PXB H1B C1 single 1.059 0.020
PXB H2 C2 single 1.092 0.020
PXB H2A C2 single 1.092 0.020
PXB HN8 N8 single 1.010 0.020
PXB H20 C20 single 1.083 0.020
PXB H21 C21 single 1.083 0.020
PXB H23 C23 single 1.083 0.020
PXB H24 C24 single 1.083 0.020
PXB H44 C44 single 1.083 0.020
PXB H45 C45 single 1.083 0.020
PXB H46 C46 single 1.083 0.020
PXB H47 C47 single 1.083 0.020
PXB H48 C48 single 1.083 0.020
PXB H55 C55 single 1.059 0.020
PXB H55A C55 single 1.059 0.020
PXB H55B C55 single 1.059 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
PXB O16 S12 O14 109.500 3.000
PXB O16 S12 N8 109.500 3.000
PXB O16 S12 C18 109.500 3.000
PXB O14 S12 N8 109.500 3.000
PXB O14 S12 C18 109.500 3.000
PXB N8 S12 C18 109.500 3.000
PXB S12 N8 HN8 120.000 3.000
PXB S12 N8 C4 120.000 3.000
PXB HN8 N8 C4 120.000 3.000
PXB N8 C4 O6 123.000 3.000
PXB N8 C4 C2 116.500 3.000
PXB O6 C4 C2 120.500 3.000
PXB C4 C2 H2 109.470 3.000
PXB C4 C2 H2A 109.470 3.000
PXB C4 C2 C1 109.500 3.000
PXB H2 C2 H2A 107.900 3.000
PXB H2 C2 C1 109.470 3.000
PXB H2A C2 C1 109.470 3.000
PXB C2 C1 H1B 109.470 3.000
PXB C2 C1 H1A 109.470 3.000
PXB C2 C1 H1 109.470 3.000
PXB H1B C1 H1A 109.470 3.000
PXB H1B C1 H1 109.470 3.000
PXB H1A C1 H1 109.470 3.000
PXB S12 C18 C24 120.000 3.000
PXB S12 C18 C20 120.000 3.000
PXB C24 C18 C20 120.000 3.000
PXB C18 C24 H24 120.000 3.000
PXB C18 C24 C23 120.000 3.000
PXB H24 C24 C23 120.000 3.000
PXB C24 C23 H23 120.000 3.000
PXB C24 C23 C22 120.000 3.000
PXB H23 C23 C22 120.000 3.000
PXB C23 C22 C21 120.000 3.000
PXB C23 C22 C31 120.000 3.000
PXB C21 C22 C31 120.000 3.000
PXB C22 C21 H21 120.000 3.000
PXB C22 C21 C20 120.000 3.000
PXB H21 C21 C20 120.000 3.000
PXB C21 C20 H20 120.000 3.000
PXB C21 C20 C18 120.000 3.000
PXB H20 C20 C18 120.000 3.000
PXB C22 C31 C35 126.000 3.000
PXB C22 C31 C33 126.000 3.000
PXB C35 C31 C33 108.000 3.000
PXB C31 C35 N39 108.000 3.000
PXB C31 C35 C42 126.000 3.000
PXB N39 C35 C42 126.000 3.000
PXB C35 N39 O37 108.000 3.000
PXB N39 O37 C33 120.000 3.000
PXB O37 C33 C55 108.000 3.000
PXB O37 C33 C31 108.000 3.000
PXB C55 C33 C31 126.000 3.000
PXB C33 C55 H55B 109.470 3.000
PXB C33 C55 H55A 109.470 3.000
PXB C33 C55 H55 109.470 3.000
PXB H55B C55 H55A 109.470 3.000
PXB H55B C55 H55 109.470 3.000
PXB H55A C55 H55 109.470 3.000
PXB C35 C42 C48 120.000 3.000
PXB C35 C42 C44 120.000 3.000
PXB C48 C42 C44 120.000 3.000
PXB C42 C48 H48 120.000 3.000
PXB C42 C48 C47 120.000 3.000
PXB H48 C48 C47 120.000 3.000
PXB C48 C47 H47 120.000 3.000
PXB C48 C47 C46 120.000 3.000
PXB H47 C47 C46 120.000 3.000
PXB C47 C46 H46 120.000 3.000
PXB C47 C46 C45 120.000 3.000
PXB H46 C46 C45 120.000 3.000
PXB C46 C45 H45 120.000 3.000
PXB C46 C45 C44 120.000 3.000
PXB H45 C45 C44 120.000 3.000
PXB C45 C44 H44 120.000 3.000
PXB C45 C44 C42 120.000 3.000
PXB H44 C44 C42 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
PXB var_1 O16 S12 N8 C4 -48.582 20.000 1
PXB CONST_1 S12 N8 C4 C2 180.000 0.000 0
PXB var_2 N8 C4 C2 C1 -179.974 20.000 3
PXB var_3 C4 C2 C1 H1 -60.024 20.000 3
PXB var_4 O16 S12 C18 C24 23.323 20.000 1
PXB CONST_2 S12 C18 C20 C21 180.000 0.000 0
PXB CONST_3 S12 C18 C24 C23 180.000 0.000 0
PXB CONST_4 C18 C24 C23 C22 0.000 0.000 0
PXB CONST_5 C24 C23 C22 C31 180.000 0.000 0
PXB CONST_6 C23 C22 C21 C20 0.000 0.000 0
PXB CONST_7 C22 C21 C20 C18 0.000 0.000 0
PXB var_5 C23 C22 C31 C35 113.400 20.000 1
PXB CONST_8 C22 C31 C33 O37 180.000 0.000 0
PXB CONST_9 C22 C31 C35 C42 0.000 0.000 0
PXB CONST_10 C31 C35 N39 O37 0.000 0.000 0
PXB CONST_11 C35 N39 O37 C33 0.000 0.000 0
PXB CONST_12 N39 O37 C33 C55 180.000 0.000 0
PXB var_6 O37 C33 C55 H55 -90.009 20.000 1
PXB var_7 C31 C35 C42 C48 -40.870 20.000 1
PXB CONST_13 C35 C42 C44 C45 180.000 0.000 0
PXB CONST_14 C35 C42 C48 C47 180.000 0.000 0
PXB CONST_15 C42 C48 C47 C46 0.000 0.000 0
PXB CONST_16 C48 C47 C46 C45 0.000 0.000 0
PXB CONST_17 C47 C46 C45 C44 0.000 0.000 0
PXB CONST_18 C46 C45 C44 C42 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
PXB chir_01 S12 N8 O14 O16 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
PXB plan-1 C4 0.020
PXB plan-1 C2 0.020
PXB plan-1 O6 0.020
PXB plan-1 N8 0.020
PXB plan-1 HN8 0.020
PXB plan-2 N8 0.020
PXB plan-2 C4 0.020
PXB plan-2 S12 0.020
PXB plan-2 HN8 0.020
PXB plan-3 C18 0.020
PXB plan-3 S12 0.020
PXB plan-3 C20 0.020
PXB plan-3 C24 0.020
PXB plan-3 C21 0.020
PXB plan-3 C22 0.020
PXB plan-3 C23 0.020
PXB plan-3 H20 0.020
PXB plan-3 H21 0.020
PXB plan-3 C31 0.020
PXB plan-3 H23 0.020
PXB plan-3 H24 0.020
PXB plan-4 C31 0.020
PXB plan-4 C22 0.020
PXB plan-4 C33 0.020
PXB plan-4 C35 0.020
PXB plan-4 O37 0.020
PXB plan-4 N39 0.020
PXB plan-4 C55 0.020
PXB plan-4 C42 0.020
PXB plan-5 C42 0.020
PXB plan-5 C35 0.020
PXB plan-5 C44 0.020
PXB plan-5 C48 0.020
PXB plan-5 C45 0.020
PXB plan-5 C46 0.020
PXB plan-5 C47 0.020
PXB plan-5 H44 0.020
PXB plan-5 H45 0.020
PXB plan-5 H46 0.020
PXB plan-5 H47 0.020
PXB plan-5 H48 0.020
# ------------------------------------------------------
|
