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
|
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
792 792 'N-{[4-(but-2-yn-1-yloxy)phenyl]sulfo' non-polymer 51 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_792
#
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
792 O29 O OC -0.500 0.000 0.000 0.000
792 C26 C C 0.000 -0.888 0.811 0.344
792 O28 O OC -0.500 -0.600 1.775 1.088
792 C25 C CH1 0.000 -2.304 0.628 -0.138
792 H25 H H 0.000 -2.972 0.506 0.726
792 C24 C CH2 0.000 -2.731 1.857 -0.942
792 H24 H H 0.000 -2.124 1.928 -1.847
792 H24A H H 0.000 -2.588 2.756 -0.338
792 C23 C CR5 0.000 -4.186 1.730 -1.319
792 C22 C CR15 0.000 -4.671 1.246 -2.473
792 H22 H H 0.000 -4.070 0.879 -3.296
792 N21 N NR15 0.000 -6.039 1.285 -2.456
792 HN21 H H 0.000 -6.655 0.966 -3.231
792 C2 C CR56 0.000 -6.478 1.809 -1.260
792 C3 C CR56 0.000 -5.336 2.110 -0.496
792 C4 C CR16 0.000 -5.477 2.661 0.779
792 H4 H H 0.000 -4.600 2.894 1.370
792 C5 C CR6 0.000 -6.725 2.905 1.279
792 C48 C CH3 0.000 -6.876 3.499 2.655
792 H48B H H 0.000 -7.783 3.163 3.088
792 H48A H H 0.000 -6.063 3.197 3.262
792 H48 H H 0.000 -6.890 4.556 2.584
792 C6 C CR16 0.000 -7.855 2.613 0.526
792 H6 H H 0.000 -8.837 2.820 0.932
792 C1 C CR16 0.000 -7.739 2.065 -0.732
792 H1 H H 0.000 -8.627 1.834 -1.308
792 N27 N NH1 0.000 -2.381 -0.562 -0.987
792 HN27 H H 0.000 -2.158 -0.497 -1.970
792 S7 S ST 0.000 -2.834 -2.016 -0.335
792 O19 O OS 0.000 -2.053 -2.189 0.840
792 O20 O OS 0.000 -2.844 -2.950 -1.406
792 C8 C CR6 0.000 -4.505 -1.851 0.197
792 C13 C CR16 0.000 -5.539 -2.150 -0.671
792 H13 H H 0.000 -5.320 -2.482 -1.678
792 C12 C CR16 0.000 -6.851 -2.026 -0.254
792 H12 H H 0.000 -7.660 -2.270 -0.932
792 C11 C CR6 0.000 -7.130 -1.591 1.033
792 C10 C CR16 0.000 -6.090 -1.286 1.900
792 H10 H H 0.000 -6.305 -0.946 2.906
792 C9 C CR16 0.000 -4.781 -1.417 1.480
792 H9 H H 0.000 -3.969 -1.179 2.157
792 O14 O O2 0.000 -8.419 -1.463 1.444
792 C15 C CH2 0.000 -9.437 -1.795 0.498
792 H15 H H 0.000 -9.325 -2.838 0.195
792 H15A H H 0.000 -9.342 -1.150 -0.379
792 C16 C CSP 0.000 -10.760 -1.599 1.112
792 C17 C CSP 0.000 -11.815 -1.443 1.602
792 C18 C CH3 0.000 -13.139 -1.248 2.217
792 H18B H H 0.000 -13.675 -0.513 1.675
792 H18A H H 0.000 -13.675 -2.161 2.198
792 H18 H H 0.000 -13.019 -0.930 3.220
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
792 O29 n/a C26 START
792 C26 O29 C25 .
792 O28 C26 . .
792 C25 C26 N27 .
792 H25 C25 . .
792 C24 C25 C23 .
792 H24 C24 . .
792 H24A C24 . .
792 C23 C24 C3 .
792 C22 C23 N21 .
792 H22 C22 . .
792 N21 C22 C2 .
792 HN21 N21 . .
792 C2 N21 . .
792 C3 C23 C4 .
792 C4 C3 C5 .
792 H4 C4 . .
792 C5 C4 C6 .
792 C48 C5 H48 .
792 H48B C48 . .
792 H48A C48 . .
792 H48 C48 . .
792 C6 C5 C1 .
792 H6 C6 . .
792 C1 C6 H1 .
792 H1 C1 . .
792 N27 C25 S7 .
792 HN27 N27 . .
792 S7 N27 C8 .
792 O19 S7 . .
792 O20 S7 . .
792 C8 S7 C13 .
792 C13 C8 C12 .
792 H13 C13 . .
792 C12 C13 C11 .
792 H12 C12 . .
792 C11 C12 O14 .
792 C10 C11 C9 .
792 H10 C10 . .
792 C9 C10 H9 .
792 H9 C9 . .
792 O14 C11 C15 .
792 C15 O14 C16 .
792 H15 C15 . .
792 H15A C15 . .
792 C16 C15 C17 .
792 C17 C16 C18 .
792 C18 C17 H18 .
792 H18B C18 . .
792 H18A C18 . .
792 H18 C18 . END
792 C1 C2 . ADD
792 C2 C3 . ADD
792 C8 C9 . 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
792 C1 C6 double 1.390 0.020
792 C1 C2 single 1.390 0.020
792 H1 C1 single 1.083 0.020
792 C2 C3 double 1.490 0.020
792 C2 N21 single 1.340 0.020
792 C4 C3 single 1.390 0.020
792 C3 C23 single 1.490 0.020
792 C5 C4 double 1.390 0.020
792 H4 C4 single 1.083 0.020
792 C48 C5 single 1.506 0.020
792 C6 C5 single 1.390 0.020
792 H6 C6 single 1.083 0.020
792 S7 N27 single 1.600 0.020
792 O20 S7 double 1.436 0.020
792 C8 S7 single 1.595 0.020
792 O19 S7 double 1.436 0.020
792 C8 C9 double 1.390 0.020
792 C13 C8 single 1.390 0.020
792 C9 C10 single 1.390 0.020
792 H9 C9 single 1.083 0.020
792 C10 C11 double 1.390 0.020
792 H10 C10 single 1.083 0.020
792 O14 C11 single 1.370 0.020
792 C11 C12 single 1.390 0.020
792 C12 C13 double 1.390 0.020
792 H12 C12 single 1.083 0.020
792 H13 C13 single 1.083 0.020
792 C15 O14 single 1.426 0.020
792 C16 C15 single 1.470 0.020
792 H15 C15 single 1.092 0.020
792 H15A C15 single 1.092 0.020
792 C17 C16 triple 1.180 0.020
792 C18 C17 single 1.470 0.020
792 H18 C18 single 1.059 0.020
792 H18A C18 single 1.059 0.020
792 H18B C18 single 1.059 0.020
792 N21 C22 single 1.350 0.020
792 C22 C23 double 1.387 0.020
792 H22 C22 single 1.083 0.020
792 C23 C24 single 1.510 0.020
792 C24 C25 single 1.524 0.020
792 H24 C24 single 1.092 0.020
792 H24A C24 single 1.092 0.020
792 C25 C26 single 1.500 0.020
792 N27 C25 single 1.450 0.020
792 H25 C25 single 1.099 0.020
792 C26 O29 deloc 1.250 0.020
792 O28 C26 deloc 1.250 0.020
792 HN27 N27 single 1.010 0.020
792 H48 C48 single 1.059 0.020
792 H48A C48 single 1.059 0.020
792 H48B C48 single 1.059 0.020
792 HN21 N21 single 1.040 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
792 O29 C26 O28 123.000 3.000
792 O29 C26 C25 118.500 3.000
792 O28 C26 C25 118.500 3.000
792 C26 C25 H25 108.810 3.000
792 C26 C25 C24 109.470 3.000
792 C26 C25 N27 111.600 3.000
792 H25 C25 C24 108.340 3.000
792 H25 C25 N27 108.550 3.000
792 C24 C25 N27 110.000 3.000
792 C25 C24 H24 109.470 3.000
792 C25 C24 H24A 109.470 3.000
792 C25 C24 C23 109.470 3.000
792 H24 C24 H24A 107.900 3.000
792 H24 C24 C23 109.470 3.000
792 H24A C24 C23 109.470 3.000
792 C24 C23 C22 126.000 3.000
792 C24 C23 C3 126.000 3.000
792 C22 C23 C3 108.000 3.000
792 C23 C22 H22 126.000 3.000
792 C23 C22 N21 108.000 3.000
792 H22 C22 N21 126.000 3.000
792 C22 N21 HN21 126.000 3.000
792 C22 N21 C2 108.000 3.000
792 HN21 N21 C2 126.000 3.000
792 N21 C2 C1 132.000 3.000
792 N21 C2 C3 108.000 3.000
792 C1 C2 C3 120.000 3.000
792 C23 C3 C4 126.000 3.000
792 C23 C3 C2 108.000 3.000
792 C4 C3 C2 120.000 3.000
792 C3 C4 H4 120.000 3.000
792 C3 C4 C5 120.000 3.000
792 H4 C4 C5 120.000 3.000
792 C4 C5 C48 120.000 3.000
792 C4 C5 C6 120.000 3.000
792 C48 C5 C6 120.000 3.000
792 C5 C48 H48B 109.470 3.000
792 C5 C48 H48A 109.470 3.000
792 C5 C48 H48 109.470 3.000
792 H48B C48 H48A 109.470 3.000
792 H48B C48 H48 109.470 3.000
792 H48A C48 H48 109.470 3.000
792 C5 C6 H6 120.000 3.000
792 C5 C6 C1 120.000 3.000
792 H6 C6 C1 120.000 3.000
792 C6 C1 H1 120.000 3.000
792 C6 C1 C2 120.000 3.000
792 H1 C1 C2 120.000 3.000
792 C25 N27 HN27 118.500 3.000
792 C25 N27 S7 120.000 3.000
792 HN27 N27 S7 120.000 3.000
792 N27 S7 O19 109.500 3.000
792 N27 S7 O20 109.500 3.000
792 N27 S7 C8 109.500 3.000
792 O19 S7 O20 109.500 3.000
792 O19 S7 C8 109.500 3.000
792 O20 S7 C8 109.500 3.000
792 S7 C8 C13 120.000 3.000
792 S7 C8 C9 120.000 3.000
792 C13 C8 C9 120.000 3.000
792 C8 C13 H13 120.000 3.000
792 C8 C13 C12 120.000 3.000
792 H13 C13 C12 120.000 3.000
792 C13 C12 H12 120.000 3.000
792 C13 C12 C11 120.000 3.000
792 H12 C12 C11 120.000 3.000
792 C12 C11 C10 120.000 3.000
792 C12 C11 O14 120.000 3.000
792 C10 C11 O14 120.000 3.000
792 C11 C10 H10 120.000 3.000
792 C11 C10 C9 120.000 3.000
792 H10 C10 C9 120.000 3.000
792 C10 C9 H9 120.000 3.000
792 C10 C9 C8 120.000 3.000
792 H9 C9 C8 120.000 3.000
792 C11 O14 C15 120.000 3.000
792 O14 C15 H15 109.470 3.000
792 O14 C15 H15A 109.470 3.000
792 O14 C15 C16 109.500 3.000
792 H15 C15 H15A 107.900 3.000
792 H15 C15 C16 109.500 3.000
792 H15A C15 C16 109.500 3.000
792 C15 C16 C17 180.000 3.000
792 C16 C17 C18 180.000 3.000
792 C17 C18 H18B 109.470 3.000
792 C17 C18 H18A 109.470 3.000
792 C17 C18 H18 109.470 3.000
792 H18B C18 H18A 109.470 3.000
792 H18B C18 H18 109.470 3.000
792 H18A C18 H18 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
792 var_1 O29 C26 C25 N27 0.016 20.000 3
792 var_2 C26 C25 C24 C23 -174.983 20.000 3
792 var_3 C25 C24 C23 C3 84.973 20.000 2
792 CONST_1 C24 C23 C22 N21 180.000 0.000 0
792 CONST_2 C23 C22 N21 C2 0.000 0.000 0
792 CONST_3 C22 N21 C2 C1 180.000 0.000 0
792 CONST_4 N21 C2 C3 C23 0.000 0.000 0
792 CONST_5 C24 C23 C3 C4 0.000 0.000 0
792 CONST_6 C23 C3 C4 C5 180.000 0.000 0
792 CONST_7 C3 C4 C5 C6 0.000 0.000 0
792 var_4 C4 C5 C48 H48 89.986 20.000 1
792 CONST_8 C4 C5 C6 C1 0.000 0.000 0
792 CONST_9 C5 C6 C1 C2 0.000 0.000 0
792 CONST_10 C6 C1 C2 N21 180.000 0.000 0
792 var_5 C26 C25 N27 S7 94.999 20.000 3
792 var_6 C25 N27 S7 C8 64.986 20.000 1
792 var_7 N27 S7 C8 C13 90.008 20.000 1
792 CONST_11 S7 C8 C9 C10 180.000 0.000 0
792 CONST_12 S7 C8 C13 C12 180.000 0.000 0
792 CONST_13 C8 C13 C12 C11 0.000 0.000 0
792 CONST_14 C13 C12 C11 O14 180.000 0.000 0
792 CONST_15 C12 C11 C10 C9 0.000 0.000 0
792 CONST_16 C11 C10 C9 C8 0.000 0.000 0
792 var_8 C12 C11 O14 C15 -0.047 20.000 1
792 var_9 C11 O14 C15 C16 179.993 20.000 1
792 var_10 O14 C15 C16 C17 150.603 20.000 1
792 var_11 C15 C16 C17 C18 99.999 20.000 1
792 var_12 C16 C17 C18 H18 -179.954 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
792 chir_01 S7 C8 O19 O20 negativ
792 chir_02 C25 C24 C26 N27 positiv
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
792 plan-1 C1 0.020
792 plan-1 C2 0.020
792 plan-1 C6 0.020
792 plan-1 H1 0.020
792 plan-1 C4 0.020
792 plan-1 C5 0.020
792 plan-1 C3 0.020
792 plan-1 N21 0.020
792 plan-1 C22 0.020
792 plan-1 C23 0.020
792 plan-1 H4 0.020
792 plan-1 C48 0.020
792 plan-1 H6 0.020
792 plan-1 HN21 0.020
792 plan-1 H22 0.020
792 plan-1 C24 0.020
792 plan-2 C8 0.020
792 plan-2 S7 0.020
792 plan-2 C9 0.020
792 plan-2 C13 0.020
792 plan-2 C10 0.020
792 plan-2 C11 0.020
792 plan-2 C12 0.020
792 plan-2 H9 0.020
792 plan-2 H10 0.020
792 plan-2 O14 0.020
792 plan-2 H12 0.020
792 plan-2 H13 0.020
792 plan-3 C26 0.020
792 plan-3 C25 0.020
792 plan-3 O28 0.020
792 plan-3 O29 0.020
792 plan-4 N27 0.020
792 plan-4 S7 0.020
792 plan-4 C25 0.020
792 plan-4 HN27 0.020
# ------------------------------------------------------
|
