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
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
|
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
347 347 '"TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMI' non-polymer 63 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_347
#
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
347 O5 O O 0.000 0.000 0.000 0.000
347 C22 C C 0.000 -0.909 0.624 0.506
347 N3 N NH1 0.000 -0.651 1.763 1.178
347 HN3 H H 0.000 -1.413 2.323 1.534
347 O6 O OH1 0.000 0.687 2.177 1.384
347 HO6 H H 0.000 0.880 2.997 1.867
347 C12 C CT 0.000 -2.325 0.125 0.384
347 C16 C CH2 0.000 -2.954 0.032 1.776
347 H161 H H 0.000 -3.973 -0.352 1.691
347 H162 H H 0.000 -2.976 1.023 2.234
347 C15 C CH2 0.000 -2.121 -0.916 2.646
347 H151 H H 0.000 -2.615 -1.065 3.608
347 H152 H H 0.000 -1.129 -0.490 2.810
347 N2 N N 0.000 -1.994 -2.205 1.953
347 C17 C C 0.000 -2.338 -3.353 2.570
347 O4 O O2 0.000 -2.804 -3.325 3.833
347 C18 C CT 0.000 -3.154 -4.599 4.434
347 C21 C CH3 0.000 -3.660 -4.369 5.860
347 H213 H H 0.000 -3.917 -5.298 6.299
347 H212 H H 0.000 -2.901 -3.905 6.435
347 H211 H H 0.000 -4.515 -3.743 5.836
347 C20 C CH3 0.000 -1.921 -5.503 4.470
347 H203 H H 0.000 -2.176 -6.433 4.908
347 H202 H H 0.000 -1.570 -5.663 3.484
347 H201 H H 0.000 -1.159 -5.041 5.044
347 C19 C CH3 0.000 -4.253 -5.268 3.606
347 H193 H H 0.000 -4.511 -6.198 4.043
347 H192 H H 0.000 -5.108 -4.643 3.579
347 H191 H H 0.000 -3.904 -5.429 2.618
347 O3 O O 0.000 -2.228 -4.413 1.986
347 C14 C CH2 0.000 -1.484 -2.219 0.575
347 H141 H H 0.000 -1.557 -3.228 0.164
347 H142 H H 0.000 -0.440 -1.898 0.564
347 C13 C CH2 0.000 -2.324 -1.258 -0.271
347 H132 H H 0.000 -3.348 -1.631 -0.339
347 H131 H H 0.000 -1.898 -1.187 -1.274
347 C11 C CH2 0.000 -3.136 1.096 -0.477
347 H111 H H 0.000 -3.136 2.083 -0.010
347 H112 H H 0.000 -4.163 0.735 -0.563
347 S1 S ST 0.000 -2.392 1.206 -2.128
347 O1 O OS 0.000 -2.664 0.029 -2.876
347 O2 O OS 0.000 -1.076 1.735 -2.048
347 C8 C CR6 0.000 -3.317 2.464 -2.944
347 C7 C CR16 0.000 -2.909 3.783 -2.863
347 H7 H H 0.000 -2.022 4.041 -2.298
347 C6 C CR16 0.000 -3.632 4.771 -3.501
347 H6 H H 0.000 -3.312 5.804 -3.437
347 C9 C CR16 0.000 -4.448 2.129 -3.666
347 H9 H H 0.000 -4.762 1.095 -3.731
347 C10 C CR16 0.000 -5.178 3.114 -4.303
347 H10 H H 0.000 -6.068 2.853 -4.862
347 C5 C CR6 0.000 -4.769 4.439 -4.227
347 N1 N NH1 0.000 -5.502 5.437 -4.874
347 HN1 H H 0.000 -5.205 6.400 -4.814
347 C4 C CH2 0.000 -6.701 5.084 -5.639
347 H41 H H 0.000 -7.428 4.608 -4.978
347 H42 H H 0.000 -6.432 4.393 -6.440
347 C3 C CSP 0.000 -7.288 6.303 -6.219
347 C2 C CSP 0.000 -7.757 7.275 -6.682
347 C1 C CH3 0.000 -8.345 8.493 -7.263
347 H13 H H 0.000 -8.944 8.234 -8.097
347 H12 H H 0.000 -8.944 8.977 -6.536
347 H11 H H 0.000 -7.571 9.146 -7.573
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
347 O5 n/a C22 START
347 C22 O5 C12 .
347 N3 C22 O6 .
347 HN3 N3 . .
347 O6 N3 HO6 .
347 HO6 O6 . .
347 C12 C22 C11 .
347 C16 C12 C15 .
347 H161 C16 . .
347 H162 C16 . .
347 C15 C16 N2 .
347 H151 C15 . .
347 H152 C15 . .
347 N2 C15 C14 .
347 C17 N2 O3 .
347 O4 C17 C18 .
347 C18 O4 C19 .
347 C21 C18 H211 .
347 H213 C21 . .
347 H212 C21 . .
347 H211 C21 . .
347 C20 C18 H201 .
347 H203 C20 . .
347 H202 C20 . .
347 H201 C20 . .
347 C19 C18 H191 .
347 H193 C19 . .
347 H192 C19 . .
347 H191 C19 . .
347 O3 C17 . .
347 C14 N2 C13 .
347 H141 C14 . .
347 H142 C14 . .
347 C13 C14 H131 .
347 H132 C13 . .
347 H131 C13 . .
347 C11 C12 S1 .
347 H111 C11 . .
347 H112 C11 . .
347 S1 C11 C8 .
347 O1 S1 . .
347 O2 S1 . .
347 C8 S1 C9 .
347 C7 C8 C6 .
347 H7 C7 . .
347 C6 C7 H6 .
347 H6 C6 . .
347 C9 C8 C10 .
347 H9 C9 . .
347 C10 C9 C5 .
347 H10 C10 . .
347 C5 C10 N1 .
347 N1 C5 C4 .
347 HN1 N1 . .
347 C4 N1 C3 .
347 H41 C4 . .
347 H42 C4 . .
347 C3 C4 C2 .
347 C2 C3 C1 .
347 C1 C2 H11 .
347 H13 C1 . .
347 H12 C1 . .
347 H11 C1 . END
347 C5 C6 . ADD
347 C12 C13 . 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
347 C1 C2 single 1.470 0.020
347 H11 C1 single 1.059 0.020
347 H12 C1 single 1.059 0.020
347 H13 C1 single 1.059 0.020
347 C2 C3 triple 1.180 0.020
347 C3 C4 single 1.470 0.020
347 C4 N1 single 1.450 0.020
347 H41 C4 single 1.092 0.020
347 H42 C4 single 1.092 0.020
347 N1 C5 single 1.350 0.020
347 HN1 N1 single 1.010 0.020
347 C5 C6 single 1.390 0.020
347 C5 C10 double 1.390 0.020
347 C6 C7 double 1.390 0.020
347 H6 C6 single 1.083 0.020
347 C7 C8 single 1.390 0.020
347 H7 C7 single 1.083 0.020
347 C8 S1 single 1.595 0.020
347 C9 C8 double 1.390 0.020
347 C10 C9 single 1.390 0.020
347 H9 C9 single 1.083 0.020
347 H10 C10 single 1.083 0.020
347 O1 S1 double 1.436 0.020
347 O2 S1 double 1.436 0.020
347 S1 C11 single 1.662 0.020
347 C11 C12 single 1.524 0.020
347 H111 C11 single 1.092 0.020
347 H112 C11 single 1.092 0.020
347 C12 C13 single 1.524 0.020
347 C12 C22 single 1.507 0.020
347 C16 C12 single 1.524 0.020
347 C13 C14 single 1.524 0.020
347 H131 C13 single 1.092 0.020
347 H132 C13 single 1.092 0.020
347 C14 N2 single 1.455 0.020
347 H141 C14 single 1.092 0.020
347 H142 C14 single 1.092 0.020
347 C17 N2 single 1.330 0.020
347 N2 C15 single 1.455 0.020
347 C15 C16 single 1.524 0.020
347 H151 C15 single 1.092 0.020
347 H152 C15 single 1.092 0.020
347 H161 C16 single 1.092 0.020
347 H162 C16 single 1.092 0.020
347 O3 C17 double 1.220 0.020
347 O4 C17 single 1.454 0.020
347 C18 O4 single 1.426 0.020
347 C20 C18 single 1.524 0.020
347 C19 C18 single 1.524 0.020
347 C21 C18 single 1.524 0.020
347 H191 C19 single 1.059 0.020
347 H192 C19 single 1.059 0.020
347 H193 C19 single 1.059 0.020
347 H201 C20 single 1.059 0.020
347 H202 C20 single 1.059 0.020
347 H203 C20 single 1.059 0.020
347 H211 C21 single 1.059 0.020
347 H212 C21 single 1.059 0.020
347 H213 C21 single 1.059 0.020
347 N3 C22 single 1.330 0.020
347 C22 O5 double 1.220 0.020
347 O6 N3 single 1.392 0.020
347 HN3 N3 single 1.010 0.020
347 HO6 O6 single 0.967 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
347 O5 C22 N3 123.000 3.000
347 O5 C22 C12 120.500 3.000
347 N3 C22 C12 116.500 3.000
347 C22 N3 HN3 120.000 3.000
347 C22 N3 O6 120.000 3.000
347 HN3 N3 O6 120.200 3.000
347 N3 O6 HO6 120.000 3.000
347 C22 C12 C16 109.470 3.000
347 C22 C12 C11 109.470 3.000
347 C22 C12 C13 109.470 3.000
347 C16 C12 C11 111.000 3.000
347 C16 C12 C13 111.000 3.000
347 C11 C12 C13 111.000 3.000
347 C12 C16 H161 109.470 3.000
347 C12 C16 H162 109.470 3.000
347 C12 C16 C15 111.000 3.000
347 H161 C16 H162 107.900 3.000
347 H161 C16 C15 109.470 3.000
347 H162 C16 C15 109.470 3.000
347 C16 C15 H151 109.470 3.000
347 C16 C15 H152 109.470 3.000
347 C16 C15 N2 105.000 3.000
347 H151 C15 H152 107.900 3.000
347 H151 C15 N2 109.470 3.000
347 H152 C15 N2 109.470 3.000
347 C15 N2 C17 127.000 3.000
347 C15 N2 C14 120.000 3.000
347 C17 N2 C14 127.000 3.000
347 N2 C17 O4 120.000 3.000
347 N2 C17 O3 123.000 3.000
347 O4 C17 O3 119.000 3.000
347 C17 O4 C18 120.000 3.000
347 O4 C18 C21 109.470 3.000
347 O4 C18 C20 109.470 3.000
347 O4 C18 C19 109.470 3.000
347 C21 C18 C20 111.000 3.000
347 C21 C18 C19 111.000 3.000
347 C20 C18 C19 111.000 3.000
347 C18 C21 H213 109.470 3.000
347 C18 C21 H212 109.470 3.000
347 C18 C21 H211 109.470 3.000
347 H213 C21 H212 109.470 3.000
347 H213 C21 H211 109.470 3.000
347 H212 C21 H211 109.470 3.000
347 C18 C20 H203 109.470 3.000
347 C18 C20 H202 109.470 3.000
347 C18 C20 H201 109.470 3.000
347 H203 C20 H202 109.470 3.000
347 H203 C20 H201 109.470 3.000
347 H202 C20 H201 109.470 3.000
347 C18 C19 H193 109.470 3.000
347 C18 C19 H192 109.470 3.000
347 C18 C19 H191 109.470 3.000
347 H193 C19 H192 109.470 3.000
347 H193 C19 H191 109.470 3.000
347 H192 C19 H191 109.470 3.000
347 N2 C14 H141 109.470 3.000
347 N2 C14 H142 109.470 3.000
347 N2 C14 C13 105.000 3.000
347 H141 C14 H142 107.900 3.000
347 H141 C14 C13 109.470 3.000
347 H142 C14 C13 109.470 3.000
347 C14 C13 H132 109.470 3.000
347 C14 C13 H131 109.470 3.000
347 C14 C13 C12 111.000 3.000
347 H132 C13 H131 107.900 3.000
347 H132 C13 C12 109.470 3.000
347 H131 C13 C12 109.470 3.000
347 C12 C11 H111 109.470 3.000
347 C12 C11 H112 109.470 3.000
347 C12 C11 S1 109.500 3.000
347 H111 C11 H112 107.900 3.000
347 H111 C11 S1 109.500 3.000
347 H112 C11 S1 109.500 3.000
347 C11 S1 O1 109.500 3.000
347 C11 S1 O2 109.500 3.000
347 C11 S1 C8 109.500 3.000
347 O1 S1 O2 109.500 3.000
347 O1 S1 C8 109.500 3.000
347 O2 S1 C8 109.500 3.000
347 S1 C8 C7 120.000 3.000
347 S1 C8 C9 120.000 3.000
347 C7 C8 C9 120.000 3.000
347 C8 C7 H7 120.000 3.000
347 C8 C7 C6 120.000 3.000
347 H7 C7 C6 120.000 3.000
347 C7 C6 H6 120.000 3.000
347 C7 C6 C5 120.000 3.000
347 H6 C6 C5 120.000 3.000
347 C8 C9 H9 120.000 3.000
347 C8 C9 C10 120.000 3.000
347 H9 C9 C10 120.000 3.000
347 C9 C10 H10 120.000 3.000
347 C9 C10 C5 120.000 3.000
347 H10 C10 C5 120.000 3.000
347 C10 C5 N1 120.000 3.000
347 C10 C5 C6 120.000 3.000
347 N1 C5 C6 120.000 3.000
347 C5 N1 HN1 120.000 3.000
347 C5 N1 C4 120.000 3.000
347 HN1 N1 C4 118.500 3.000
347 N1 C4 H41 109.470 3.000
347 N1 C4 H42 109.470 3.000
347 N1 C4 C3 109.500 3.000
347 H41 C4 H42 107.900 3.000
347 H41 C4 C3 109.500 3.000
347 H42 C4 C3 109.500 3.000
347 C4 C3 C2 180.000 3.000
347 C3 C2 C1 180.000 3.000
347 C2 C1 H13 109.470 3.000
347 C2 C1 H12 109.470 3.000
347 C2 C1 H11 109.470 3.000
347 H13 C1 H12 109.470 3.000
347 H13 C1 H11 109.470 3.000
347 H12 C1 H11 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
347 CONST_1 O5 C22 N3 O6 0.000 0.000 0
347 var_1 C22 N3 O6 HO6 179.995 20.000 1
347 var_2 O5 C22 C12 C11 -113.195 20.000 1
347 var_3 C22 C12 C13 C14 60.000 20.000 1
347 var_4 C22 C12 C16 C15 -60.000 20.000 1
347 var_5 C12 C16 C15 N2 -60.000 20.000 3
347 var_6 C16 C15 N2 C14 60.000 20.000 1
347 CONST_2 C15 N2 C17 O3 180.000 0.000 0
347 var_7 N2 C17 O4 C18 -179.958 20.000 1
347 var_8 C17 O4 C18 C19 -60.024 20.000 1
347 var_9 O4 C18 C21 H211 59.964 20.000 1
347 var_10 O4 C18 C20 H201 60.064 20.000 1
347 var_11 O4 C18 C19 H191 60.024 20.000 1
347 var_12 C15 N2 C14 C13 -60.000 20.000 1
347 var_13 N2 C14 C13 C12 60.000 20.000 3
347 var_14 C22 C12 C11 S1 60.106 20.000 1
347 var_15 C12 C11 S1 C8 -174.452 20.000 1
347 var_16 C11 S1 C8 C9 -90.037 20.000 1
347 CONST_3 S1 C8 C7 C6 180.000 0.000 0
347 CONST_4 C8 C7 C6 C5 0.000 0.000 0
347 CONST_5 S1 C8 C9 C10 180.000 0.000 0
347 CONST_6 C8 C9 C10 C5 0.000 0.000 0
347 CONST_7 C9 C10 C5 N1 180.000 0.000 0
347 CONST_8 C10 C5 C6 C7 0.000 0.000 0
347 var_17 C10 C5 N1 C4 -0.250 20.000 1
347 var_18 C5 N1 C4 C3 179.982 20.000 3
347 var_19 N1 C4 C3 C2 172.206 20.000 1
347 var_20 C4 C3 C2 C1 28.154 20.000 1
347 var_21 C3 C2 C1 H11 179.985 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
347 chir_01 S1 C8 O1 O2 negativ
347 chir_02 C12 C11 C13 C16 positiv
347 chir_03 C18 O4 C19 C20 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
347 plan-1 N1 0.020
347 plan-1 C4 0.020
347 plan-1 C5 0.020
347 plan-1 HN1 0.020
347 plan-2 C5 0.020
347 plan-2 N1 0.020
347 plan-2 C6 0.020
347 plan-2 C10 0.020
347 plan-2 C7 0.020
347 plan-2 C8 0.020
347 plan-2 C9 0.020
347 plan-2 H6 0.020
347 plan-2 H7 0.020
347 plan-2 S1 0.020
347 plan-2 H9 0.020
347 plan-2 H10 0.020
347 plan-2 HN1 0.020
347 plan-3 N2 0.020
347 plan-3 C14 0.020
347 plan-3 C15 0.020
347 plan-3 C17 0.020
347 plan-4 C17 0.020
347 plan-4 N2 0.020
347 plan-4 O3 0.020
347 plan-4 O4 0.020
347 plan-5 C22 0.020
347 plan-5 C12 0.020
347 plan-5 O5 0.020
347 plan-5 N3 0.020
347 plan-5 HN3 0.020
347 plan-6 N3 0.020
347 plan-6 C22 0.020
347 plan-6 O6 0.020
347 plan-6 HN3 0.020
# ------------------------------------------------------
|
