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
402
403
|
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
TUI TUI '"2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)TH' non-polymer 50 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TUI
#
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
TUI O10 O OC -0.500 0.000 0.000 0.000
TUI C9 C C 0.000 -0.756 0.463 -0.882
TUI O11 O OC -0.500 -0.309 1.264 -1.733
TUI C8 C CH2 0.000 -2.207 0.058 -0.919
TUI H81 H H 0.000 -2.426 -0.421 -1.876
TUI H82 H H 0.000 -2.835 0.945 -0.806
TUI O7 O O2 0.000 -2.475 -0.856 0.146
TUI C6 C CR6 0.000 -3.746 -1.322 0.255
TUI C1 C CR16 0.000 -4.074 -2.212 1.268
TUI H1 H H 0.000 -3.315 -2.535 1.970
TUI C2 C CR16 0.000 -5.364 -2.687 1.381
TUI H2 H H 0.000 -5.618 -3.383 2.172
TUI C5 C CR16 0.000 -4.715 -0.911 -0.650
TUI H5 H H 0.000 -4.456 -0.219 -1.442
TUI C4 C CR16 0.000 -6.007 -1.382 -0.543
TUI H4 H H 0.000 -6.762 -1.061 -1.250
TUI C3 C CR6 0.000 -6.339 -2.271 0.477
TUI C12 C CR5 0.000 -7.728 -2.781 0.596
TUI N16 N NRD5 0.000 -8.762 -2.467 -0.211
TUI C13 C CR15 0.000 -8.187 -3.645 1.540
TUI H13 H H 0.000 -7.612 -4.092 2.341
TUI N14 N NR15 0.000 -9.516 -3.841 1.279
TUI H14 H H 0.000 -10.166 -4.447 1.818
TUI C15 C CR5 0.000 -9.828 -3.101 0.193
TUI C17 C CH2 0.000 -11.190 -3.015 -0.445
TUI H171 H H 0.000 -11.755 -3.922 -0.218
TUI H172 H H 0.000 -11.079 -2.919 -1.527
TUI N18 N NH1 0.000 -11.904 -1.849 0.080
TUI H18 H H 0.000 -11.463 -1.253 0.766
TUI C19 C C 0.000 -13.151 -1.571 -0.351
TUI O21 O O 0.000 -13.683 -2.289 -1.175
TUI N20 N NH1 0.000 -13.810 -0.501 0.137
TUI H20 H H 0.000 -13.368 0.095 0.822
TUI C22 C CR5 0.000 -15.099 -0.218 -0.304
TUI N26 N NRD5 0.000 -15.764 -0.910 -1.177
TUI C25 C CR15 0.000 -16.981 -0.492 -1.472
TUI H25 H H 0.000 -17.612 -1.010 -2.184
TUI C24 C CR5 0.000 -17.386 0.614 -0.835
TUI S23 S S2 0.000 -16.083 1.141 0.230
TUI S27 S S2 0.000 -18.947 1.407 -1.027
TUI C28 C CR6 0.000 -18.836 2.776 0.075
TUI C33 C CR16 0.000 -19.909 3.654 0.195
TUI H33 H H 0.000 -20.810 3.502 -0.387
TUI C32 C CR16 0.000 -19.810 4.722 1.069
TUI H32 H H 0.000 -20.633 5.415 1.191
TUI C31 C CR16 0.000 -18.632 4.885 1.786
TUI H31 H H 0.000 -18.522 5.713 2.474
TUI C30 C CR16 0.000 -17.604 3.980 1.612
TUI H30 H H 0.000 -16.683 4.104 2.168
TUI N29 N NRD6 0.000 -17.728 2.966 0.777
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
TUI O10 n/a C9 START
TUI C9 O10 C8 .
TUI O11 C9 . .
TUI C8 C9 O7 .
TUI H81 C8 . .
TUI H82 C8 . .
TUI O7 C8 C6 .
TUI C6 O7 C5 .
TUI C1 C6 C2 .
TUI H1 C1 . .
TUI C2 C1 H2 .
TUI H2 C2 . .
TUI C5 C6 C4 .
TUI H5 C5 . .
TUI C4 C5 C3 .
TUI H4 C4 . .
TUI C3 C4 C12 .
TUI C12 C3 C13 .
TUI N16 C12 . .
TUI C13 C12 N14 .
TUI H13 C13 . .
TUI N14 C13 C15 .
TUI H14 N14 . .
TUI C15 N14 C17 .
TUI C17 C15 N18 .
TUI H171 C17 . .
TUI H172 C17 . .
TUI N18 C17 C19 .
TUI H18 N18 . .
TUI C19 N18 N20 .
TUI O21 C19 . .
TUI N20 C19 C22 .
TUI H20 N20 . .
TUI C22 N20 N26 .
TUI N26 C22 C25 .
TUI C25 N26 C24 .
TUI H25 C25 . .
TUI C24 C25 S27 .
TUI S23 C24 . .
TUI S27 C24 C28 .
TUI C28 S27 C33 .
TUI C33 C28 C32 .
TUI H33 C33 . .
TUI C32 C33 C31 .
TUI H32 C32 . .
TUI C31 C32 C30 .
TUI H31 C31 . .
TUI C30 C31 N29 .
TUI H30 C30 . .
TUI N29 C30 . END
TUI C22 S23 . ADD
TUI C28 N29 . ADD
TUI C15 N16 . ADD
TUI C3 C2 . 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
TUI O21 C19 double 1.220 0.020
TUI C19 N18 single 1.330 0.020
TUI N20 C19 single 1.330 0.020
TUI C22 N20 single 1.350 0.020
TUI H20 N20 single 1.010 0.020
TUI N26 C22 double 1.350 0.020
TUI C22 S23 single 1.745 0.020
TUI S23 C24 single 1.745 0.020
TUI C24 C25 double 1.387 0.020
TUI S27 C24 single 1.745 0.020
TUI C28 S27 single 1.695 0.020
TUI C33 C28 single 1.390 0.020
TUI C28 N29 double 1.350 0.020
TUI N29 C30 single 1.337 0.020
TUI C30 C31 double 1.390 0.020
TUI H30 C30 single 1.083 0.020
TUI C31 C32 single 1.390 0.020
TUI H31 C31 single 1.083 0.020
TUI C32 C33 double 1.390 0.020
TUI H32 C32 single 1.083 0.020
TUI H33 C33 single 1.083 0.020
TUI C25 N26 single 1.350 0.020
TUI H25 C25 single 1.083 0.020
TUI N18 C17 single 1.450 0.020
TUI H18 N18 single 1.010 0.020
TUI C17 C15 single 1.510 0.020
TUI H171 C17 single 1.092 0.020
TUI H172 C17 single 1.092 0.020
TUI C15 N14 single 1.340 0.020
TUI C15 N16 double 1.350 0.020
TUI N16 C12 single 1.350 0.020
TUI N14 C13 single 1.350 0.020
TUI H14 N14 single 1.040 0.020
TUI C13 C12 double 1.387 0.020
TUI H13 C13 single 1.083 0.020
TUI C12 C3 single 1.490 0.020
TUI C3 C4 single 1.390 0.020
TUI C3 C2 double 1.390 0.020
TUI C2 C1 single 1.390 0.020
TUI H2 C2 single 1.083 0.020
TUI C1 C6 double 1.390 0.020
TUI H1 C1 single 1.083 0.020
TUI C4 C5 double 1.390 0.020
TUI H4 C4 single 1.083 0.020
TUI C5 C6 single 1.390 0.020
TUI H5 C5 single 1.083 0.020
TUI C6 O7 single 1.370 0.020
TUI O7 C8 single 1.426 0.020
TUI C8 C9 single 1.510 0.020
TUI H81 C8 single 1.092 0.020
TUI H82 C8 single 1.092 0.020
TUI O11 C9 deloc 1.250 0.020
TUI C9 O10 deloc 1.250 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
TUI O10 C9 O11 123.000 3.000
TUI O10 C9 C8 118.500 3.000
TUI O11 C9 C8 118.500 3.000
TUI C9 C8 H81 109.470 3.000
TUI C9 C8 H82 109.470 3.000
TUI C9 C8 O7 109.470 3.000
TUI H81 C8 H82 107.900 3.000
TUI H81 C8 O7 109.470 3.000
TUI H82 C8 O7 109.470 3.000
TUI C8 O7 C6 120.000 3.000
TUI O7 C6 C1 120.000 3.000
TUI O7 C6 C5 120.000 3.000
TUI C1 C6 C5 120.000 3.000
TUI C6 C1 H1 120.000 3.000
TUI C6 C1 C2 120.000 3.000
TUI H1 C1 C2 120.000 3.000
TUI C1 C2 H2 120.000 3.000
TUI C1 C2 C3 120.000 3.000
TUI H2 C2 C3 120.000 3.000
TUI C6 C5 H5 120.000 3.000
TUI C6 C5 C4 120.000 3.000
TUI H5 C5 C4 120.000 3.000
TUI C5 C4 H4 120.000 3.000
TUI C5 C4 C3 120.000 3.000
TUI H4 C4 C3 120.000 3.000
TUI C4 C3 C12 120.000 3.000
TUI C4 C3 C2 120.000 3.000
TUI C12 C3 C2 120.000 3.000
TUI C3 C12 N16 126.000 3.000
TUI C3 C12 C13 126.000 3.000
TUI N16 C12 C13 108.000 3.000
TUI C12 N16 C15 108.000 3.000
TUI C12 C13 H13 126.000 3.000
TUI C12 C13 N14 108.000 3.000
TUI H13 C13 N14 126.000 3.000
TUI C13 N14 H14 126.000 3.000
TUI C13 N14 C15 108.000 3.000
TUI H14 N14 C15 126.000 3.000
TUI N14 C15 C17 126.000 3.000
TUI N14 C15 N16 108.000 3.000
TUI C17 C15 N16 126.000 3.000
TUI C15 C17 H171 109.470 3.000
TUI C15 C17 H172 109.470 3.000
TUI C15 C17 N18 109.500 3.000
TUI H171 C17 H172 107.900 3.000
TUI H171 C17 N18 109.470 3.000
TUI H172 C17 N18 109.470 3.000
TUI C17 N18 H18 118.500 3.000
TUI C17 N18 C19 121.500 3.000
TUI H18 N18 C19 120.000 3.000
TUI N18 C19 O21 123.000 3.000
TUI N18 C19 N20 120.000 3.000
TUI O21 C19 N20 123.000 3.000
TUI C19 N20 H20 120.000 3.000
TUI C19 N20 C22 120.000 3.000
TUI H20 N20 C22 120.000 3.000
TUI N20 C22 N26 108.000 3.000
TUI N20 C22 S23 108.000 3.000
TUI N26 C22 S23 108.000 3.000
TUI C22 N26 C25 108.000 3.000
TUI N26 C25 H25 126.000 3.000
TUI N26 C25 C24 108.000 3.000
TUI H25 C25 C24 126.000 3.000
TUI C25 C24 S23 108.000 3.000
TUI C25 C24 S27 108.000 3.000
TUI S23 C24 S27 108.000 3.000
TUI C24 S23 C22 89.936 3.000
TUI C24 S27 C28 103.003 3.000
TUI S27 C28 C33 120.000 3.000
TUI S27 C28 N29 120.000 3.000
TUI C33 C28 N29 120.000 3.000
TUI C28 C33 H33 120.000 3.000
TUI C28 C33 C32 120.000 3.000
TUI H33 C33 C32 120.000 3.000
TUI C33 C32 H32 120.000 3.000
TUI C33 C32 C31 120.000 3.000
TUI H32 C32 C31 120.000 3.000
TUI C32 C31 H31 120.000 3.000
TUI C32 C31 C30 120.000 3.000
TUI H31 C31 C30 120.000 3.000
TUI C31 C30 H30 120.000 3.000
TUI C31 C30 N29 120.000 3.000
TUI H30 C30 N29 120.000 3.000
TUI C30 N29 C28 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
TUI var_1 O10 C9 C8 O7 -0.045 20.000 3
TUI var_2 C9 C8 O7 C6 -179.995 20.000 1
TUI var_3 C8 O7 C6 C5 0.267 20.000 1
TUI CONST_1 O7 C6 C1 C2 180.000 0.000 0
TUI CONST_2 C6 C1 C2 C3 0.000 0.000 0
TUI CONST_3 O7 C6 C5 C4 180.000 0.000 0
TUI CONST_4 C6 C5 C4 C3 0.000 0.000 0
TUI CONST_5 C5 C4 C3 C12 180.000 0.000 0
TUI CONST_6 C4 C3 C2 C1 0.000 0.000 0
TUI var_4 C4 C3 C12 C13 -179.842 20.000 1
TUI CONST_7 C3 C12 N16 C15 180.000 0.000 0
TUI CONST_8 C3 C12 C13 N14 180.000 0.000 0
TUI CONST_9 C12 C13 N14 C15 0.000 0.000 0
TUI CONST_10 C13 N14 C15 C17 180.000 0.000 0
TUI CONST_11 N14 C15 N16 C12 0.000 0.000 0
TUI var_5 N14 C15 C17 N18 94.967 20.000 2
TUI var_6 C15 C17 N18 C19 179.975 20.000 3
TUI CONST_12 C17 N18 C19 N20 180.000 0.000 0
TUI CONST_13 N18 C19 N20 C22 180.000 0.000 0
TUI var_7 C19 N20 C22 N26 -0.022 20.000 1
TUI CONST_14 N20 C22 S23 C24 180.000 0.000 0
TUI CONST_15 N20 C22 N26 C25 180.000 0.000 0
TUI CONST_16 C22 N26 C25 C24 0.000 0.000 0
TUI CONST_17 N26 C25 C24 S27 180.000 0.000 0
TUI CONST_18 C25 C24 S23 C22 0.000 0.000 0
TUI var_8 C25 C24 S27 C28 -179.984 20.000 1
TUI var_9 C24 S27 C28 C33 179.985 20.000 1
TUI CONST_19 S27 C28 N29 C30 180.000 0.000 0
TUI CONST_20 S27 C28 C33 C32 180.000 0.000 0
TUI CONST_21 C28 C33 C32 C31 0.000 0.000 0
TUI CONST_22 C33 C32 C31 C30 0.000 0.000 0
TUI CONST_23 C32 C31 C30 N29 0.000 0.000 0
TUI CONST_24 C31 C30 N29 C28 0.000 0.000 0
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
TUI plan-1 C19 0.020
TUI plan-1 O21 0.020
TUI plan-1 N20 0.020
TUI plan-1 N18 0.020
TUI plan-1 H20 0.020
TUI plan-1 H18 0.020
TUI plan-2 N20 0.020
TUI plan-2 C19 0.020
TUI plan-2 C22 0.020
TUI plan-2 H20 0.020
TUI plan-3 C22 0.020
TUI plan-3 N20 0.020
TUI plan-3 S23 0.020
TUI plan-3 N26 0.020
TUI plan-3 C24 0.020
TUI plan-3 C25 0.020
TUI plan-3 S27 0.020
TUI plan-3 H25 0.020
TUI plan-3 H20 0.020
TUI plan-4 C28 0.020
TUI plan-4 S27 0.020
TUI plan-4 N29 0.020
TUI plan-4 C33 0.020
TUI plan-4 C30 0.020
TUI plan-4 C31 0.020
TUI plan-4 C32 0.020
TUI plan-4 H30 0.020
TUI plan-4 H31 0.020
TUI plan-4 H32 0.020
TUI plan-4 H33 0.020
TUI plan-5 N18 0.020
TUI plan-5 C19 0.020
TUI plan-5 C17 0.020
TUI plan-5 H18 0.020
TUI plan-6 C15 0.020
TUI plan-6 C17 0.020
TUI plan-6 N16 0.020
TUI plan-6 N14 0.020
TUI plan-6 C13 0.020
TUI plan-6 C12 0.020
TUI plan-6 H14 0.020
TUI plan-6 H13 0.020
TUI plan-6 C3 0.020
TUI plan-7 C3 0.020
TUI plan-7 C12 0.020
TUI plan-7 C2 0.020
TUI plan-7 C4 0.020
TUI plan-7 C1 0.020
TUI plan-7 C5 0.020
TUI plan-7 C6 0.020
TUI plan-7 H2 0.020
TUI plan-7 H1 0.020
TUI plan-7 H4 0.020
TUI plan-7 H5 0.020
TUI plan-7 O7 0.020
TUI plan-8 C9 0.020
TUI plan-8 C8 0.020
TUI plan-8 O11 0.020
TUI plan-8 O10 0.020
# ------------------------------------------------------
|
