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
|
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
W03 W03 '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_W03
#
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
W03 CM4 C CH3 0.000 0.000 0.000 0.000
W03 HM43 H H 0.000 0.727 0.174 0.750
W03 HM42 H H 0.000 -0.012 -1.030 -0.248
W03 HM41 H H 0.000 0.239 0.568 -0.862
W03 C4A C CR5 0.000 -1.358 0.409 0.511
W03 O5A O O2 0.000 -1.610 0.916 1.725
W03 C1A C CR15 0.000 -2.933 1.154 1.808
W03 H1A H H 0.000 -3.462 1.564 2.660
W03 N3A N NRD5 0.000 -2.471 0.333 -0.157
W03 C2A C CR5 0.000 -3.477 0.785 0.624
W03 C4B C CR6 0.000 -4.911 0.865 0.251
W03 C3B C CR16 0.000 -5.277 1.264 -1.032
W03 H3B H H 0.000 -4.515 1.515 -1.760
W03 C2B C CR6 0.000 -6.611 1.338 -1.376
W03 CM2 C CH3 0.000 -7.008 1.769 -2.765
W03 HM21 H H 0.000 -7.948 2.257 -2.728
W03 HM22 H H 0.000 -6.280 2.435 -3.149
W03 HM23 H H 0.000 -7.076 0.919 -3.393
W03 C5B C CR16 0.000 -5.894 0.539 1.183
W03 H5B H H 0.000 -5.612 0.222 2.179
W03 C6B C CR6 0.000 -7.226 0.618 0.834
W03 CM6 C CH3 0.000 -8.290 0.268 1.844
W03 HM61 H H 0.000 -7.940 0.491 2.818
W03 HM62 H H 0.000 -9.164 0.833 1.646
W03 HM63 H H 0.000 -8.515 -0.764 1.777
W03 C1B C CR6 0.000 -7.587 1.016 -0.445
W03 O1B O O2 0.000 -8.900 1.089 -0.786
W03 C3C C CH2 0.000 -9.265 -0.191 -1.304
W03 H3C2 H H 0.000 -9.105 -0.952 -0.537
W03 H3C1 H H 0.000 -8.649 -0.419 -2.176
W03 C2C C CH2 0.000 -10.740 -0.177 -1.710
W03 H2C2 H H 0.000 -10.899 0.585 -2.476
W03 H2C1 H H 0.000 -11.355 0.053 -0.837
W03 C1C C CH2 0.000 -11.131 -1.547 -2.264
W03 H1C2 H H 0.000 -10.970 -2.308 -1.497
W03 H1C1 H H 0.000 -10.514 -1.775 -3.135
W03 C5 C CR5 0.000 -12.584 -1.533 -2.663
W03 O1 O O2 0.000 -13.632 -1.845 -1.889
W03 C4 C CR15 0.000 -13.089 -1.195 -3.874
W03 H4 H H 0.000 -12.548 -0.879 -4.758
W03 C3 C CR5 0.000 -14.485 -1.351 -3.718
W03 N2 N NRD5 0.000 -14.676 -1.739 -2.490
W03 CM3 C CH3 0.000 -15.543 -1.111 -4.763
W03 HM31 H H 0.000 -15.143 -1.313 -5.723
W03 HM32 H H 0.000 -16.369 -1.750 -4.583
W03 HM33 H H 0.000 -15.861 -0.102 -4.718
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
W03 CM4 n/a C4A START
W03 HM43 CM4 . .
W03 HM42 CM4 . .
W03 HM41 CM4 . .
W03 C4A CM4 N3A .
W03 O5A C4A C1A .
W03 C1A O5A H1A .
W03 H1A C1A . .
W03 N3A C4A C2A .
W03 C2A N3A C4B .
W03 C4B C2A C5B .
W03 C3B C4B C2B .
W03 H3B C3B . .
W03 C2B C3B CM2 .
W03 CM2 C2B HM23 .
W03 HM21 CM2 . .
W03 HM22 CM2 . .
W03 HM23 CM2 . .
W03 C5B C4B C6B .
W03 H5B C5B . .
W03 C6B C5B C1B .
W03 CM6 C6B HM63 .
W03 HM61 CM6 . .
W03 HM62 CM6 . .
W03 HM63 CM6 . .
W03 C1B C6B O1B .
W03 O1B C1B C3C .
W03 C3C O1B C2C .
W03 H3C2 C3C . .
W03 H3C1 C3C . .
W03 C2C C3C C1C .
W03 H2C2 C2C . .
W03 H2C1 C2C . .
W03 C1C C2C C5 .
W03 H1C2 C1C . .
W03 H1C1 C1C . .
W03 C5 C1C C4 .
W03 O1 C5 . .
W03 C4 C5 C3 .
W03 H4 C4 . .
W03 C3 C4 CM3 .
W03 N2 C3 . .
W03 CM3 C3 HM33 .
W03 HM31 CM3 . .
W03 HM32 CM3 . .
W03 HM33 CM3 . END
W03 O1 N2 . ADD
W03 C1B C2B . ADD
W03 C2A C1A . 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
W03 O1 N2 single 1.337 0.020
W03 O1 C5 single 1.370 0.020
W03 N2 C3 double 1.350 0.020
W03 CM3 C3 single 1.506 0.020
W03 C3 C4 single 1.387 0.020
W03 HM33 CM3 single 1.059 0.020
W03 HM32 CM3 single 1.059 0.020
W03 HM31 CM3 single 1.059 0.020
W03 C4 C5 double 1.387 0.020
W03 H4 C4 single 1.083 0.020
W03 C5 C1C single 1.510 0.020
W03 C1C C2C single 1.524 0.020
W03 H1C2 C1C single 1.092 0.020
W03 H1C1 C1C single 1.092 0.020
W03 C2C C3C single 1.524 0.020
W03 H2C2 C2C single 1.092 0.020
W03 H2C1 C2C single 1.092 0.020
W03 C3C O1B single 1.426 0.020
W03 H3C2 C3C single 1.092 0.020
W03 H3C1 C3C single 1.092 0.020
W03 O1B C1B single 1.370 0.020
W03 C1B C2B double 1.487 0.020
W03 C1B C6B single 1.487 0.020
W03 CM2 C2B single 1.506 0.020
W03 C2B C3B single 1.390 0.020
W03 HM23 CM2 single 1.059 0.020
W03 HM22 CM2 single 1.059 0.020
W03 HM21 CM2 single 1.059 0.020
W03 C3B C4B double 1.390 0.020
W03 H3B C3B single 1.083 0.020
W03 C5B C4B single 1.390 0.020
W03 C4B C2A single 1.490 0.020
W03 C6B C5B double 1.390 0.020
W03 H5B C5B single 1.083 0.020
W03 CM6 C6B single 1.506 0.020
W03 HM63 CM6 single 1.059 0.020
W03 HM62 CM6 single 1.059 0.020
W03 HM61 CM6 single 1.059 0.020
W03 C2A C1A double 1.387 0.020
W03 C2A N3A single 1.350 0.020
W03 C1A O5A single 1.380 0.020
W03 H1A C1A single 1.083 0.020
W03 N3A C4A double 1.350 0.020
W03 C4A CM4 single 1.506 0.020
W03 O5A C4A single 1.370 0.020
W03 HM43 CM4 single 1.059 0.020
W03 HM42 CM4 single 1.059 0.020
W03 HM41 CM4 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
W03 HM43 CM4 HM42 109.470 3.000
W03 HM43 CM4 HM41 109.470 3.000
W03 HM42 CM4 HM41 109.470 3.000
W03 HM43 CM4 C4A 109.470 3.000
W03 HM42 CM4 C4A 109.470 3.000
W03 HM41 CM4 C4A 109.470 3.000
W03 CM4 C4A O5A 108.000 3.000
W03 CM4 C4A N3A 126.000 3.000
W03 O5A C4A N3A 108.000 3.000
W03 C4A O5A C1A 108.000 3.000
W03 O5A C1A H1A 126.000 3.000
W03 O5A C1A C2A 108.000 3.000
W03 H1A C1A C2A 126.000 3.000
W03 C4A N3A C2A 108.000 3.000
W03 N3A C2A C4B 126.000 3.000
W03 N3A C2A C1A 108.000 3.000
W03 C4B C2A C1A 126.000 3.000
W03 C2A C4B C3B 120.000 3.000
W03 C2A C4B C5B 120.000 3.000
W03 C3B C4B C5B 120.000 3.000
W03 C4B C3B H3B 120.000 3.000
W03 C4B C3B C2B 120.000 3.000
W03 H3B C3B C2B 120.000 3.000
W03 C3B C2B CM2 120.000 3.000
W03 C3B C2B C1B 120.000 3.000
W03 CM2 C2B C1B 120.000 3.000
W03 C2B CM2 HM21 109.470 3.000
W03 C2B CM2 HM22 109.470 3.000
W03 C2B CM2 HM23 109.470 3.000
W03 HM21 CM2 HM22 109.470 3.000
W03 HM21 CM2 HM23 109.470 3.000
W03 HM22 CM2 HM23 109.470 3.000
W03 C4B C5B H5B 120.000 3.000
W03 C4B C5B C6B 120.000 3.000
W03 H5B C5B C6B 120.000 3.000
W03 C5B C6B CM6 120.000 3.000
W03 C5B C6B C1B 120.000 3.000
W03 CM6 C6B C1B 120.000 3.000
W03 C6B CM6 HM61 109.470 3.000
W03 C6B CM6 HM62 109.470 3.000
W03 C6B CM6 HM63 109.470 3.000
W03 HM61 CM6 HM62 109.470 3.000
W03 HM61 CM6 HM63 109.470 3.000
W03 HM62 CM6 HM63 109.470 3.000
W03 C6B C1B O1B 120.000 3.000
W03 C6B C1B C2B 120.000 3.000
W03 O1B C1B C2B 120.000 3.000
W03 C1B O1B C3C 120.000 3.000
W03 O1B C3C H3C2 109.470 3.000
W03 O1B C3C H3C1 109.470 3.000
W03 O1B C3C C2C 109.470 3.000
W03 H3C2 C3C H3C1 107.900 3.000
W03 H3C2 C3C C2C 109.470 3.000
W03 H3C1 C3C C2C 109.470 3.000
W03 C3C C2C H2C2 109.470 3.000
W03 C3C C2C H2C1 109.470 3.000
W03 C3C C2C C1C 111.000 3.000
W03 H2C2 C2C H2C1 107.900 3.000
W03 H2C2 C2C C1C 109.470 3.000
W03 H2C1 C2C C1C 109.470 3.000
W03 C2C C1C H1C2 109.470 3.000
W03 C2C C1C H1C1 109.470 3.000
W03 C2C C1C C5 109.470 3.000
W03 H1C2 C1C H1C1 107.900 3.000
W03 H1C2 C1C C5 109.470 3.000
W03 H1C1 C1C C5 109.470 3.000
W03 C1C C5 O1 126.000 3.000
W03 C1C C5 C4 126.000 3.000
W03 O1 C5 C4 108.000 3.000
W03 C5 O1 N2 120.000 3.000
W03 C5 C4 H4 126.000 3.000
W03 C5 C4 C3 108.000 3.000
W03 H4 C4 C3 126.000 3.000
W03 C4 C3 N2 108.000 3.000
W03 C4 C3 CM3 108.000 3.000
W03 N2 C3 CM3 126.000 3.000
W03 C3 N2 O1 108.000 3.000
W03 C3 CM3 HM31 109.470 3.000
W03 C3 CM3 HM32 109.470 3.000
W03 C3 CM3 HM33 109.470 3.000
W03 HM31 CM3 HM32 109.470 3.000
W03 HM31 CM3 HM33 109.470 3.000
W03 HM32 CM3 HM33 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
W03 var_1 HM41 CM4 C4A N3A 59.695 20.000 1
W03 CONST_1 CM4 C4A O5A C1A 180.000 0.000 0
W03 CONST_2 C4A O5A C1A C2A 0.000 0.000 0
W03 CONST_3 CM4 C4A N3A C2A 180.000 0.000 0
W03 CONST_4 C4A N3A C2A C4B 180.000 0.000 0
W03 CONST_5 N3A C2A C1A O5A 0.000 0.000 0
W03 var_2 N3A C2A C4B C5B 140.302 20.000 1
W03 CONST_6 C2A C4B C3B C2B 180.000 0.000 0
W03 CONST_7 C4B C3B C2B CM2 180.000 0.000 0
W03 var_3 C3B C2B CM2 HM23 90.015 20.000 1
W03 CONST_8 C2A C4B C5B C6B 180.000 0.000 0
W03 CONST_9 C4B C5B C6B C1B 0.000 0.000 0
W03 var_4 C5B C6B CM6 HM63 -89.839 20.000 1
W03 CONST_10 C5B C6B C1B O1B 180.000 0.000 0
W03 CONST_11 C6B C1B C2B C3B 0.000 0.000 0
W03 var_5 C6B C1B O1B C3C -89.952 20.000 1
W03 var_6 C1B O1B C3C C2C -179.976 20.000 1
W03 var_7 O1B C3C C2C C1C -179.978 20.000 3
W03 var_8 C3C C2C C1C C5 179.999 20.000 3
W03 var_9 C2C C1C C5 C4 89.670 20.000 2
W03 CONST_12 C1C C5 O1 N2 180.000 0.000 0
W03 CONST_13 C5 O1 N2 C3 0.000 0.000 0
W03 CONST_14 C1C C5 C4 C3 180.000 0.000 0
W03 CONST_15 C5 C4 C3 CM3 180.000 0.000 0
W03 CONST_16 C4 C3 N2 O1 0.000 0.000 0
W03 var_10 C4 C3 CM3 HM33 -89.768 20.000 1
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
W03 plan-1 N2 0.020
W03 plan-1 O1 0.020
W03 plan-1 C3 0.020
W03 plan-1 C4 0.020
W03 plan-1 C5 0.020
W03 plan-1 CM3 0.020
W03 plan-1 H4 0.020
W03 plan-1 C1C 0.020
W03 plan-2 C1B 0.020
W03 plan-2 O1B 0.020
W03 plan-2 C2B 0.020
W03 plan-2 C6B 0.020
W03 plan-2 C3B 0.020
W03 plan-2 C4B 0.020
W03 plan-2 C5B 0.020
W03 plan-2 CM2 0.020
W03 plan-2 H3B 0.020
W03 plan-2 C2A 0.020
W03 plan-2 H5B 0.020
W03 plan-2 CM6 0.020
W03 plan-3 C2A 0.020
W03 plan-3 C4B 0.020
W03 plan-3 C1A 0.020
W03 plan-3 N3A 0.020
W03 plan-3 C4A 0.020
W03 plan-3 O5A 0.020
W03 plan-3 H1A 0.020
W03 plan-3 CM4 0.020
# ------------------------------------------------------
|
