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
|
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
STJ STJ '3-(6-{[4-(trifluoromethoxy)phenyl]am' non-polymer 40 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STJ
#
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
STJ O37 O O 0.000 0.000 0.000 0.000
STJ C36 C C 0.000 -0.087 -1.208 -0.107
STJ N38 N NH2 0.000 1.029 -1.960 -0.173
STJ HN3A H H 0.000 1.942 -1.523 -0.135
STJ HN38 H H 0.000 0.963 -2.967 -0.262
STJ C29 C CR6 0.000 -1.417 -1.852 -0.163
STJ C27 C CR16 0.000 -2.573 -1.075 -0.094
STJ H27 H H 0.000 -2.500 0.002 0.001
STJ C30 C CR16 0.000 -1.519 -3.239 -0.285
STJ H30 H H 0.000 -0.622 -3.844 -0.339
STJ C32 C CR16 0.000 -2.761 -3.840 -0.338
STJ H32 H H 0.000 -2.835 -4.916 -0.438
STJ C34 C CR16 0.000 -3.908 -3.075 -0.265
STJ H34 H H 0.000 -4.879 -3.554 -0.298
STJ C26 C CR6 0.000 -3.820 -1.688 -0.148
STJ C23 C CR6 0.000 -5.054 -0.869 -0.075
STJ N22 N NRD6 0.000 -4.980 0.458 0.042
STJ C20 C CR16 0.000 -6.071 1.192 0.107
STJ H20 H H 0.000 -5.976 2.267 0.202
STJ N19 N NRD6 0.000 -7.275 0.659 0.059
STJ C24 C CR16 0.000 -6.307 -1.473 -0.123
STJ H24 H H 0.000 -6.403 -2.548 -0.208
STJ C18 C CR6 0.000 -7.436 -0.656 -0.057
STJ N16 N NH1 0.000 -8.708 -1.208 -0.106
STJ HN16 H H 0.000 -8.823 -2.211 -0.102
STJ C11 C CR6 0.000 -9.830 -0.374 -0.161
STJ C9 C CR16 0.000 -9.759 0.846 -0.820
STJ H9 H H 0.000 -8.834 1.153 -1.291
STJ C7 C CR16 0.000 -10.867 1.668 -0.874
STJ H7 H H 0.000 -10.811 2.619 -1.388
STJ C12 C CR16 0.000 -11.018 -0.767 0.443
STJ H12 H H 0.000 -11.076 -1.720 0.954
STJ C14 C CR16 0.000 -12.124 0.058 0.392
STJ H14 H H 0.000 -13.047 -0.245 0.869
STJ C6 C CR6 0.000 -12.052 1.275 -0.270
STJ O5 O O2 0.000 -13.144 2.084 -0.324
STJ C2 C CT 0.000 -14.331 1.616 0.319
STJ F1 F F 0.000 -14.077 1.417 1.680
STJ F3 F F 0.000 -14.731 0.408 -0.263
STJ F4 F F 0.000 -15.348 2.565 0.168
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
STJ O37 n/a C36 START
STJ C36 O37 C29 .
STJ N38 C36 HN38 .
STJ HN3A N38 . .
STJ HN38 N38 . .
STJ C29 C36 C30 .
STJ C27 C29 H27 .
STJ H27 C27 . .
STJ C30 C29 C32 .
STJ H30 C30 . .
STJ C32 C30 C34 .
STJ H32 C32 . .
STJ C34 C32 C26 .
STJ H34 C34 . .
STJ C26 C34 C23 .
STJ C23 C26 C24 .
STJ N22 C23 C20 .
STJ C20 N22 N19 .
STJ H20 C20 . .
STJ N19 C20 . .
STJ C24 C23 C18 .
STJ H24 C24 . .
STJ C18 C24 N16 .
STJ N16 C18 C11 .
STJ HN16 N16 . .
STJ C11 N16 C12 .
STJ C9 C11 C7 .
STJ H9 C9 . .
STJ C7 C9 H7 .
STJ H7 C7 . .
STJ C12 C11 C14 .
STJ H12 C12 . .
STJ C14 C12 C6 .
STJ H14 C14 . .
STJ C6 C14 O5 .
STJ O5 C6 C2 .
STJ C2 O5 F4 .
STJ F1 C2 . .
STJ F3 C2 . .
STJ F4 C2 . END
STJ C6 C7 . ADD
STJ C18 N19 . ADD
STJ C26 C27 . 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
STJ F1 C2 single 1.320 0.020
STJ F3 C2 single 1.320 0.020
STJ F4 C2 single 1.320 0.020
STJ C2 O5 single 1.426 0.020
STJ O5 C6 single 1.370 0.020
STJ C6 C7 double 1.390 0.020
STJ C6 C14 single 1.390 0.020
STJ C7 C9 single 1.390 0.020
STJ C9 C11 double 1.390 0.020
STJ C12 C11 single 1.390 0.020
STJ C11 N16 single 1.350 0.020
STJ C14 C12 double 1.390 0.020
STJ N16 C18 single 1.350 0.020
STJ C18 N19 double 1.350 0.020
STJ C18 C24 single 1.390 0.020
STJ N19 C20 single 1.337 0.020
STJ C20 N22 double 1.337 0.020
STJ N22 C23 single 1.350 0.020
STJ C24 C23 double 1.390 0.020
STJ C23 C26 single 1.487 0.020
STJ C26 C27 double 1.390 0.020
STJ C26 C34 single 1.390 0.020
STJ C27 C29 single 1.390 0.020
STJ C30 C29 double 1.390 0.020
STJ C29 C36 single 1.500 0.020
STJ C32 C30 single 1.390 0.020
STJ C34 C32 double 1.390 0.020
STJ C36 O37 double 1.220 0.020
STJ N38 C36 single 1.332 0.020
STJ H7 C7 single 1.083 0.020
STJ H9 C9 single 1.083 0.020
STJ H12 C12 single 1.083 0.020
STJ H14 C14 single 1.083 0.020
STJ HN16 N16 single 1.010 0.020
STJ H20 C20 single 1.083 0.020
STJ H24 C24 single 1.083 0.020
STJ H27 C27 single 1.083 0.020
STJ H30 C30 single 1.083 0.020
STJ H32 C32 single 1.083 0.020
STJ H34 C34 single 1.083 0.020
STJ HN38 N38 single 1.010 0.020
STJ HN3A N38 single 1.010 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
STJ O37 C36 N38 123.000 3.000
STJ O37 C36 C29 120.500 3.000
STJ N38 C36 C29 120.000 3.000
STJ C36 N38 HN3A 120.000 3.000
STJ C36 N38 HN38 120.000 3.000
STJ HN3A N38 HN38 120.000 3.000
STJ C36 C29 C27 120.000 3.000
STJ C36 C29 C30 120.000 3.000
STJ C27 C29 C30 120.000 3.000
STJ C29 C27 H27 120.000 3.000
STJ C29 C27 C26 120.000 3.000
STJ H27 C27 C26 120.000 3.000
STJ C29 C30 H30 120.000 3.000
STJ C29 C30 C32 120.000 3.000
STJ H30 C30 C32 120.000 3.000
STJ C30 C32 H32 120.000 3.000
STJ C30 C32 C34 120.000 3.000
STJ H32 C32 C34 120.000 3.000
STJ C32 C34 H34 120.000 3.000
STJ C32 C34 C26 120.000 3.000
STJ H34 C34 C26 120.000 3.000
STJ C34 C26 C23 120.000 3.000
STJ C34 C26 C27 120.000 3.000
STJ C23 C26 C27 120.000 3.000
STJ C26 C23 N22 120.000 3.000
STJ C26 C23 C24 120.000 3.000
STJ N22 C23 C24 120.000 3.000
STJ C23 N22 C20 120.000 3.000
STJ N22 C20 H20 120.000 3.000
STJ N22 C20 N19 120.000 3.000
STJ H20 C20 N19 120.000 3.000
STJ C20 N19 C18 120.000 3.000
STJ C23 C24 H24 120.000 3.000
STJ C23 C24 C18 120.000 3.000
STJ H24 C24 C18 120.000 3.000
STJ C24 C18 N16 120.000 3.000
STJ C24 C18 N19 120.000 3.000
STJ N16 C18 N19 120.000 3.000
STJ C18 N16 HN16 120.000 3.000
STJ C18 N16 C11 120.000 3.000
STJ HN16 N16 C11 120.000 3.000
STJ N16 C11 C9 120.000 3.000
STJ N16 C11 C12 120.000 3.000
STJ C9 C11 C12 120.000 3.000
STJ C11 C9 H9 120.000 3.000
STJ C11 C9 C7 120.000 3.000
STJ H9 C9 C7 120.000 3.000
STJ C9 C7 H7 120.000 3.000
STJ C9 C7 C6 120.000 3.000
STJ H7 C7 C6 120.000 3.000
STJ C11 C12 H12 120.000 3.000
STJ C11 C12 C14 120.000 3.000
STJ H12 C12 C14 120.000 3.000
STJ C12 C14 H14 120.000 3.000
STJ C12 C14 C6 120.000 3.000
STJ H14 C14 C6 120.000 3.000
STJ C14 C6 O5 120.000 3.000
STJ C14 C6 C7 120.000 3.000
STJ O5 C6 C7 120.000 3.000
STJ C6 O5 C2 120.000 3.000
STJ O5 C2 F1 109.500 3.000
STJ O5 C2 F3 109.500 3.000
STJ O5 C2 F4 109.500 3.000
STJ F1 C2 F3 109.470 3.000
STJ F1 C2 F4 109.470 3.000
STJ F3 C2 F4 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
STJ CONST_1 O37 C36 N38 HN38 180.000 0.000 0
STJ var_1 O37 C36 C29 C30 180.000 20.000 1
STJ CONST_2 C36 C29 C27 C26 180.000 0.000 0
STJ CONST_3 C36 C29 C30 C32 180.000 0.000 0
STJ CONST_4 C29 C30 C32 C34 0.000 0.000 0
STJ CONST_5 C30 C32 C34 C26 0.000 0.000 0
STJ CONST_6 C32 C34 C26 C23 180.000 0.000 0
STJ CONST_7 C34 C26 C27 C29 0.000 0.000 0
STJ CONST_8 C34 C26 C23 C24 0.000 0.000 0
STJ CONST_9 C26 C23 N22 C20 180.000 0.000 0
STJ CONST_10 C23 N22 C20 N19 0.000 0.000 0
STJ CONST_11 N22 C20 N19 C18 0.000 0.000 0
STJ CONST_12 C26 C23 C24 C18 180.000 0.000 0
STJ CONST_13 C23 C24 C18 N16 180.000 0.000 0
STJ CONST_14 C24 C18 N19 C20 0.000 0.000 0
STJ var_2 C24 C18 N16 C11 -174.266 20.000 1
STJ var_3 C18 N16 C11 C12 -147.258 20.000 1
STJ CONST_15 N16 C11 C9 C7 180.000 0.000 0
STJ CONST_16 C11 C9 C7 C6 0.000 0.000 0
STJ CONST_17 N16 C11 C12 C14 180.000 0.000 0
STJ CONST_18 C11 C12 C14 C6 0.000 0.000 0
STJ CONST_19 C12 C14 C6 O5 180.000 0.000 0
STJ CONST_20 C14 C6 C7 C9 0.000 0.000 0
STJ var_4 C14 C6 O5 C2 -0.223 20.000 1
STJ var_5 C6 O5 C2 F4 179.968 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
STJ chir_01 C2 F1 F3 F4 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
STJ plan-1 C6 0.020
STJ plan-1 O5 0.020
STJ plan-1 C7 0.020
STJ plan-1 C14 0.020
STJ plan-1 C9 0.020
STJ plan-1 C11 0.020
STJ plan-1 C12 0.020
STJ plan-1 H7 0.020
STJ plan-1 H9 0.020
STJ plan-1 N16 0.020
STJ plan-1 H12 0.020
STJ plan-1 H14 0.020
STJ plan-1 HN16 0.020
STJ plan-2 N16 0.020
STJ plan-2 C11 0.020
STJ plan-2 C18 0.020
STJ plan-2 HN16 0.020
STJ plan-3 C18 0.020
STJ plan-3 N16 0.020
STJ plan-3 N19 0.020
STJ plan-3 C24 0.020
STJ plan-3 C20 0.020
STJ plan-3 N22 0.020
STJ plan-3 C23 0.020
STJ plan-3 H20 0.020
STJ plan-3 C26 0.020
STJ plan-3 H24 0.020
STJ plan-3 HN16 0.020
STJ plan-4 C26 0.020
STJ plan-4 C23 0.020
STJ plan-4 C27 0.020
STJ plan-4 C34 0.020
STJ plan-4 C29 0.020
STJ plan-4 C30 0.020
STJ plan-4 C32 0.020
STJ plan-4 H27 0.020
STJ plan-4 C36 0.020
STJ plan-4 H30 0.020
STJ plan-4 H32 0.020
STJ plan-4 H34 0.020
STJ plan-5 C36 0.020
STJ plan-5 C29 0.020
STJ plan-5 O37 0.020
STJ plan-5 N38 0.020
STJ plan-5 HN3A 0.020
STJ plan-5 HN38 0.020
STJ plan-6 N38 0.020
STJ plan-6 C36 0.020
STJ plan-6 HN38 0.020
STJ plan-6 HN3A 0.020
# ------------------------------------------------------
|
