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
|
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
WST WST '(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WST
#
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
WST O22 O OH1 0.000 0.000 0.000 0.000
WST HO22 H H 0.000 0.270 -0.921 0.112
WST C21 C CR6 0.000 -1.348 0.059 -0.165
WST C20 C CR16 0.000 -2.178 0.191 0.939
WST H20 H H 0.000 -1.753 0.249 1.933
WST C19 C CR16 0.000 -3.547 0.250 0.770
WST H19 H H 0.000 -4.196 0.353 1.631
WST C23 C CR16 0.000 -1.896 -0.015 -1.437
WST H23 H H 0.000 -1.250 -0.114 -2.301
WST C24 C CR16 0.000 -3.267 0.039 -1.602
WST H24 H H 0.000 -3.696 -0.027 -2.594
WST C18 C CR6 0.000 -4.091 0.178 -0.500
WST C9 C CH1 0.000 -5.585 0.242 -0.683
WST H9 H H 0.000 -5.816 0.521 -1.720
WST C11 C CH1 0.000 -6.195 -1.121 -0.376
WST H11 H H 0.000 -5.741 -1.904 -1.000
WST C17 C CH2 0.000 -6.033 -1.449 1.124
WST H171 H H 0.000 -6.144 -0.562 1.752
WST H172 H H 0.000 -5.074 -1.927 1.338
WST C16 C CH2 0.000 -7.187 -2.444 1.421
WST H161 H H 0.000 -7.616 -2.259 2.407
WST H162 H H 0.000 -6.836 -3.476 1.365
WST C15 C CH2 0.000 -8.257 -2.205 0.341
WST H151 H H 0.000 -9.201 -1.893 0.792
WST H152 H H 0.000 -8.419 -3.108 -0.252
WST C13 C CH1 0.000 -7.722 -1.079 -0.570
WST H13 H H 0.000 -7.991 -1.259 -1.621
WST C1 C CR6 0.000 -8.290 0.228 -0.084
WST O8 O O2 0.000 -6.132 1.216 0.206
WST C7 C CR6 0.000 -7.488 1.294 0.275
WST C6 C CR16 0.000 -8.062 2.479 0.724
WST H6 H H 0.000 -7.430 3.309 1.012
WST C5 C CR16 0.000 -9.435 2.601 0.803
WST H5 H H 0.000 -9.878 3.526 1.149
WST C4 C CR16 0.000 -10.242 1.540 0.440
WST H4 H H 0.000 -11.319 1.634 0.501
WST C2 C CR6 0.000 -9.674 0.356 -0.002
WST O3 O OH1 0.000 -10.470 -0.685 -0.358
WST HO3 H H 0.000 -10.746 -0.580 -1.279
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
WST O22 n/a C21 START
WST HO22 O22 . .
WST C21 O22 C23 .
WST C20 C21 C19 .
WST H20 C20 . .
WST C19 C20 H19 .
WST H19 C19 . .
WST C23 C21 C24 .
WST H23 C23 . .
WST C24 C23 C18 .
WST H24 C24 . .
WST C18 C24 C9 .
WST C9 C18 O8 .
WST H9 C9 . .
WST C11 C9 C17 .
WST H11 C11 . .
WST C17 C11 C16 .
WST H171 C17 . .
WST H172 C17 . .
WST C16 C17 C15 .
WST H161 C16 . .
WST H162 C16 . .
WST C15 C16 C13 .
WST H151 C15 . .
WST H152 C15 . .
WST C13 C15 C1 .
WST H13 C13 . .
WST C1 C13 . .
WST O8 C9 C7 .
WST C7 O8 C6 .
WST C6 C7 C5 .
WST H6 C6 . .
WST C5 C6 C4 .
WST H5 C5 . .
WST C4 C5 C2 .
WST H4 C4 . .
WST C2 C4 O3 .
WST O3 C2 HO3 .
WST HO3 O3 . END
WST C1 C2 . ADD
WST C1 C7 . ADD
WST C11 C13 . ADD
WST C18 C19 . 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
WST C1 C13 single 1.480 0.020
WST C1 C2 double 1.487 0.020
WST C1 C7 single 1.487 0.020
WST O3 C2 single 1.362 0.020
WST C2 C4 single 1.390 0.020
WST HO3 O3 single 0.967 0.020
WST C4 C5 double 1.390 0.020
WST H4 C4 single 1.083 0.020
WST C5 C6 single 1.390 0.020
WST H5 C5 single 1.083 0.020
WST C6 C7 double 1.390 0.020
WST H6 C6 single 1.083 0.020
WST C7 O8 single 1.370 0.020
WST O8 C9 single 1.426 0.020
WST C11 C9 single 1.524 0.020
WST C9 C18 single 1.480 0.020
WST H9 C9 single 1.099 0.020
WST C17 C11 single 1.524 0.020
WST C11 C13 single 1.524 0.020
WST H11 C11 single 1.099 0.020
WST C13 C15 single 1.524 0.020
WST H13 C13 single 1.099 0.020
WST C15 C16 single 1.524 0.020
WST H151 C15 single 1.092 0.020
WST H152 C15 single 1.092 0.020
WST C16 C17 single 1.524 0.020
WST H161 C16 single 1.092 0.020
WST H162 C16 single 1.092 0.020
WST H171 C17 single 1.092 0.020
WST H172 C17 single 1.092 0.020
WST C18 C24 double 1.390 0.020
WST C18 C19 single 1.390 0.020
WST C19 C20 double 1.390 0.020
WST H19 C19 single 1.083 0.020
WST C20 C21 single 1.390 0.020
WST H20 C20 single 1.083 0.020
WST C21 O22 single 1.362 0.020
WST C23 C21 double 1.390 0.020
WST HO22 O22 single 0.967 0.020
WST C24 C23 single 1.390 0.020
WST H23 C23 single 1.083 0.020
WST H24 C24 single 1.083 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
WST HO22 O22 C21 109.470 3.000
WST O22 C21 C20 120.000 3.000
WST O22 C21 C23 120.000 3.000
WST C20 C21 C23 120.000 3.000
WST C21 C20 H20 120.000 3.000
WST C21 C20 C19 120.000 3.000
WST H20 C20 C19 120.000 3.000
WST C20 C19 H19 120.000 3.000
WST C20 C19 C18 120.000 3.000
WST H19 C19 C18 120.000 3.000
WST C21 C23 H23 120.000 3.000
WST C21 C23 C24 120.000 3.000
WST H23 C23 C24 120.000 3.000
WST C23 C24 H24 120.000 3.000
WST C23 C24 C18 120.000 3.000
WST H24 C24 C18 120.000 3.000
WST C24 C18 C9 120.000 3.000
WST C24 C18 C19 120.000 3.000
WST C9 C18 C19 120.000 3.000
WST C18 C9 H9 109.470 3.000
WST C18 C9 C11 109.470 3.000
WST C18 C9 O8 109.470 3.000
WST H9 C9 C11 108.340 3.000
WST H9 C9 O8 109.470 3.000
WST C11 C9 O8 109.470 3.000
WST C9 C11 H11 108.340 3.000
WST C9 C11 C17 111.000 3.000
WST C9 C11 C13 111.000 3.000
WST H11 C11 C17 108.340 3.000
WST H11 C11 C13 108.340 3.000
WST C17 C11 C13 111.000 3.000
WST C11 C17 H171 109.470 3.000
WST C11 C17 H172 109.470 3.000
WST C11 C17 C16 111.000 3.000
WST H171 C17 H172 107.900 3.000
WST H171 C17 C16 109.470 3.000
WST H172 C17 C16 109.470 3.000
WST C17 C16 H161 109.470 3.000
WST C17 C16 H162 109.470 3.000
WST C17 C16 C15 111.000 3.000
WST H161 C16 H162 107.900 3.000
WST H161 C16 C15 109.470 3.000
WST H162 C16 C15 109.470 3.000
WST C16 C15 H151 109.470 3.000
WST C16 C15 H152 109.470 3.000
WST C16 C15 C13 111.000 3.000
WST H151 C15 H152 107.900 3.000
WST H151 C15 C13 109.470 3.000
WST H152 C15 C13 109.470 3.000
WST C15 C13 H13 108.340 3.000
WST C15 C13 C1 109.470 3.000
WST C15 C13 C11 111.000 3.000
WST H13 C13 C1 109.470 3.000
WST H13 C13 C11 108.340 3.000
WST C1 C13 C11 109.470 3.000
WST C13 C1 C2 120.000 3.000
WST C13 C1 C7 120.000 3.000
WST C2 C1 C7 120.000 3.000
WST C9 O8 C7 120.000 3.000
WST O8 C7 C6 120.000 3.000
WST O8 C7 C1 120.000 3.000
WST C6 C7 C1 120.000 3.000
WST C7 C6 H6 120.000 3.000
WST C7 C6 C5 120.000 3.000
WST H6 C6 C5 120.000 3.000
WST C6 C5 H5 120.000 3.000
WST C6 C5 C4 120.000 3.000
WST H5 C5 C4 120.000 3.000
WST C5 C4 H4 120.000 3.000
WST C5 C4 C2 120.000 3.000
WST H4 C4 C2 120.000 3.000
WST C4 C2 O3 120.000 3.000
WST C4 C2 C1 120.000 3.000
WST O3 C2 C1 120.000 3.000
WST C2 O3 HO3 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
WST var_1 HO22 O22 C21 C23 -90.008 20.000 1
WST CONST_1 O22 C21 C20 C19 180.000 0.000 0
WST CONST_2 C21 C20 C19 C18 0.000 0.000 0
WST CONST_3 O22 C21 C23 C24 180.000 0.000 0
WST CONST_4 C21 C23 C24 C18 0.000 0.000 0
WST CONST_5 C23 C24 C18 C9 180.000 0.000 0
WST CONST_6 C24 C18 C19 C20 0.000 0.000 0
WST var_2 C24 C18 C9 O8 -140.007 20.000 1
WST var_3 C18 C9 C11 C17 60.000 20.000 3
WST var_4 C9 C11 C13 C15 -150.000 20.000 3
WST var_5 C9 C11 C17 C16 150.000 20.000 3
WST var_6 C11 C17 C16 C15 -30.000 20.000 3
WST var_7 C17 C16 C15 C13 0.000 20.000 3
WST var_8 C16 C15 C13 C1 -90.000 20.000 3
WST var_9 C15 C13 C1 C2 -60.000 20.000 1
WST CONST_7 C13 C1 C2 C4 180.000 0.000 0
WST CONST_8 C13 C1 C7 O8 0.000 0.000 0
WST var_10 C18 C9 O8 C7 180.000 20.000 1
WST var_11 C9 O8 C7 C6 -150.000 20.000 1
WST CONST_9 O8 C7 C6 C5 180.000 0.000 0
WST CONST_10 C7 C6 C5 C4 0.000 0.000 0
WST CONST_11 C6 C5 C4 C2 0.000 0.000 0
WST CONST_12 C5 C4 C2 O3 180.000 0.000 0
WST var_12 C4 C2 O3 HO3 84.977 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
WST chir_01 C9 O8 C11 C18 positiv
WST chir_02 C11 C9 C13 C17 positiv
WST chir_03 C13 C1 C11 C15 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
WST plan-1 C1 0.020
WST plan-1 C2 0.020
WST plan-1 C7 0.020
WST plan-1 C13 0.020
WST plan-1 C4 0.020
WST plan-1 C5 0.020
WST plan-1 C6 0.020
WST plan-1 O3 0.020
WST plan-1 H4 0.020
WST plan-1 H5 0.020
WST plan-1 H6 0.020
WST plan-1 O8 0.020
WST plan-2 C18 0.020
WST plan-2 C9 0.020
WST plan-2 C19 0.020
WST plan-2 C24 0.020
WST plan-2 C20 0.020
WST plan-2 C21 0.020
WST plan-2 C23 0.020
WST plan-2 H19 0.020
WST plan-2 H20 0.020
WST plan-2 O22 0.020
WST plan-2 H23 0.020
WST plan-2 H24 0.020
# ------------------------------------------------------
|
