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
|
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
RS2 RS2 'N-HYDROXY-2-[4-(4-PHENOXY-BENZENESUL' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RS2
#
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
RS2 O31 O O 0.000 0.000 0.000 0.000
RS2 C28 C C 0.000 -0.805 0.862 -0.284
RS2 N32 N NH1 0.000 -0.470 1.836 -1.154
RS2 HNW H H 0.000 -1.140 2.553 -1.391
RS2 O33 O OH1 0.000 0.821 1.854 -1.734
RS2 HOX H H 0.000 1.069 2.553 -2.361
RS2 C27 C CH2 0.000 -2.179 0.842 0.332
RS2 H271 H H 0.000 -2.931 0.877 -0.459
RS2 H272 H H 0.000 -2.297 1.710 0.984
RS2 C24 C CT 0.000 -2.353 -0.440 1.148
RS2 C40 C CH2 0.000 -3.721 -0.426 1.841
RS2 H401 H H 0.000 -3.891 -1.384 2.337
RS2 H402 H H 0.000 -4.506 -0.255 1.102
RS2 C39 C CH2 0.000 -3.742 0.698 2.879
RS2 H391 H H 0.000 -4.723 0.727 3.357
RS2 H392 H H 0.000 -3.552 1.651 2.381
RS2 O38 O O2 0.000 -2.737 0.466 3.864
RS2 C37 C CH2 0.000 -1.468 0.611 3.229
RS2 H371 H H 0.000 -0.681 0.575 3.985
RS2 H372 H H 0.000 -1.431 1.573 2.713
RS2 C36 C CH2 0.000 -1.260 -0.519 2.220
RS2 H362 H H 0.000 -1.319 -1.483 2.730
RS2 H361 H H 0.000 -0.280 -0.417 1.750
RS2 S23 S ST 0.000 -2.237 -1.879 0.052
RS2 O25 O OS 0.000 -1.027 -1.875 -0.692
RS2 O26 O OS 0.000 -2.734 -3.055 0.676
RS2 C16 C CR6 0.000 -3.454 -1.547 -1.178
RS2 C15 C CR16 0.000 -3.107 -0.848 -2.320
RS2 H15 H H 0.000 -2.088 -0.507 -2.457
RS2 C14 C CR16 0.000 -4.058 -0.585 -3.286
RS2 H14 H H 0.000 -3.787 -0.037 -4.179
RS2 C17 C CR16 0.000 -4.751 -1.990 -1.003
RS2 H17 H H 0.000 -5.017 -2.545 -0.112
RS2 C18 C CR16 0.000 -5.707 -1.727 -1.964
RS2 H18 H H 0.000 -6.725 -2.068 -1.823
RS2 C13 C CR6 0.000 -5.363 -1.025 -3.110
RS2 O12 O O2 0.000 -6.300 -0.768 -4.059
RS2 C5 C CR6 0.000 -6.942 0.369 -3.680
RS2 C6 C CR16 0.000 -8.038 0.820 -4.401
RS2 H6 H H 0.000 -8.381 0.269 -5.269
RS2 C1 C CR16 0.000 -8.692 1.973 -4.011
RS2 H1 H H 0.000 -9.553 2.321 -4.567
RS2 C4 C CR16 0.000 -6.498 1.082 -2.577
RS2 H4 H H 0.000 -5.639 0.733 -2.016
RS2 C3 C CR16 0.000 -7.151 2.237 -2.195
RS2 H3 H H 0.000 -6.805 2.795 -1.333
RS2 C2 C CR16 0.000 -8.247 2.682 -2.911
RS2 H2 H H 0.000 -8.758 3.588 -2.610
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
RS2 O31 n/a C28 START
RS2 C28 O31 C27 .
RS2 N32 C28 O33 .
RS2 HNW N32 . .
RS2 O33 N32 HOX .
RS2 HOX O33 . .
RS2 C27 C28 C24 .
RS2 H271 C27 . .
RS2 H272 C27 . .
RS2 C24 C27 S23 .
RS2 C40 C24 C39 .
RS2 H401 C40 . .
RS2 H402 C40 . .
RS2 C39 C40 O38 .
RS2 H391 C39 . .
RS2 H392 C39 . .
RS2 O38 C39 C37 .
RS2 C37 O38 C36 .
RS2 H371 C37 . .
RS2 H372 C37 . .
RS2 C36 C37 H361 .
RS2 H362 C36 . .
RS2 H361 C36 . .
RS2 S23 C24 C16 .
RS2 O25 S23 . .
RS2 O26 S23 . .
RS2 C16 S23 C17 .
RS2 C15 C16 C14 .
RS2 H15 C15 . .
RS2 C14 C15 H14 .
RS2 H14 C14 . .
RS2 C17 C16 C18 .
RS2 H17 C17 . .
RS2 C18 C17 C13 .
RS2 H18 C18 . .
RS2 C13 C18 O12 .
RS2 O12 C13 C5 .
RS2 C5 O12 C4 .
RS2 C6 C5 C1 .
RS2 H6 C6 . .
RS2 C1 C6 H1 .
RS2 H1 C1 . .
RS2 C4 C5 C3 .
RS2 H4 C4 . .
RS2 C3 C4 C2 .
RS2 H3 C3 . .
RS2 C2 C3 H2 .
RS2 H2 C2 . END
RS2 C1 C2 . ADD
RS2 C13 C14 . ADD
RS2 C24 C36 . 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
RS2 C1 C2 double 1.390 0.020
RS2 C1 C6 single 1.390 0.020
RS2 H1 C1 single 1.083 0.020
RS2 C2 C3 single 1.390 0.020
RS2 H2 C2 single 1.083 0.020
RS2 C3 C4 double 1.390 0.020
RS2 H3 C3 single 1.083 0.020
RS2 C4 C5 single 1.390 0.020
RS2 H4 C4 single 1.083 0.020
RS2 C6 C5 double 1.390 0.020
RS2 C5 O12 single 1.370 0.020
RS2 H6 C6 single 1.083 0.020
RS2 O12 C13 single 1.370 0.020
RS2 C13 C14 double 1.390 0.020
RS2 C13 C18 single 1.390 0.020
RS2 C14 C15 single 1.390 0.020
RS2 H14 C14 single 1.083 0.020
RS2 C15 C16 double 1.390 0.020
RS2 H15 C15 single 1.083 0.020
RS2 C17 C16 single 1.390 0.020
RS2 C16 S23 single 1.595 0.020
RS2 C18 C17 double 1.390 0.020
RS2 H17 C17 single 1.083 0.020
RS2 H18 C18 single 1.083 0.020
RS2 S23 C24 single 1.662 0.020
RS2 O25 S23 double 1.436 0.020
RS2 O26 S23 double 1.436 0.020
RS2 C24 C27 single 1.524 0.020
RS2 C24 C36 single 1.524 0.020
RS2 C40 C24 single 1.524 0.020
RS2 C27 C28 single 1.510 0.020
RS2 H271 C27 single 1.092 0.020
RS2 H272 C27 single 1.092 0.020
RS2 C28 O31 double 1.220 0.020
RS2 N32 C28 single 1.330 0.020
RS2 O33 N32 single 1.392 0.020
RS2 HNW N32 single 1.010 0.020
RS2 HOX O33 single 0.967 0.020
RS2 C36 C37 single 1.524 0.020
RS2 H361 C36 single 1.092 0.020
RS2 H362 C36 single 1.092 0.020
RS2 C37 O38 single 1.426 0.020
RS2 H371 C37 single 1.092 0.020
RS2 H372 C37 single 1.092 0.020
RS2 O38 C39 single 1.426 0.020
RS2 C39 C40 single 1.524 0.020
RS2 H391 C39 single 1.092 0.020
RS2 H392 C39 single 1.092 0.020
RS2 H401 C40 single 1.092 0.020
RS2 H402 C40 single 1.092 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
RS2 O31 C28 N32 123.000 3.000
RS2 O31 C28 C27 120.500 3.000
RS2 N32 C28 C27 116.500 3.000
RS2 C28 N32 HNW 120.000 3.000
RS2 C28 N32 O33 120.000 3.000
RS2 HNW N32 O33 120.200 3.000
RS2 N32 O33 HOX 120.000 3.000
RS2 C28 C27 H271 109.470 3.000
RS2 C28 C27 H272 109.470 3.000
RS2 C28 C27 C24 109.470 3.000
RS2 H271 C27 H272 107.900 3.000
RS2 H271 C27 C24 109.470 3.000
RS2 H272 C27 C24 109.470 3.000
RS2 C27 C24 C40 111.000 3.000
RS2 C27 C24 S23 109.500 3.000
RS2 C27 C24 C36 111.000 3.000
RS2 C40 C24 S23 109.500 3.000
RS2 C40 C24 C36 111.000 3.000
RS2 S23 C24 C36 109.500 3.000
RS2 C24 C40 H401 109.470 3.000
RS2 C24 C40 H402 109.470 3.000
RS2 C24 C40 C39 111.000 3.000
RS2 H401 C40 H402 107.900 3.000
RS2 H401 C40 C39 109.470 3.000
RS2 H402 C40 C39 109.470 3.000
RS2 C40 C39 H391 109.470 3.000
RS2 C40 C39 H392 109.470 3.000
RS2 C40 C39 O38 109.470 3.000
RS2 H391 C39 H392 107.900 3.000
RS2 H391 C39 O38 109.470 3.000
RS2 H392 C39 O38 109.470 3.000
RS2 C39 O38 C37 111.800 3.000
RS2 O38 C37 H371 109.470 3.000
RS2 O38 C37 H372 109.470 3.000
RS2 O38 C37 C36 109.470 3.000
RS2 H371 C37 H372 107.900 3.000
RS2 H371 C37 C36 109.470 3.000
RS2 H372 C37 C36 109.470 3.000
RS2 C37 C36 H362 109.470 3.000
RS2 C37 C36 H361 109.470 3.000
RS2 C37 C36 C24 111.000 3.000
RS2 H362 C36 H361 107.900 3.000
RS2 H362 C36 C24 109.470 3.000
RS2 H361 C36 C24 109.470 3.000
RS2 C24 S23 O25 109.500 3.000
RS2 C24 S23 O26 109.500 3.000
RS2 C24 S23 C16 109.500 3.000
RS2 O25 S23 O26 109.500 3.000
RS2 O25 S23 C16 109.500 3.000
RS2 O26 S23 C16 109.500 3.000
RS2 S23 C16 C15 120.000 3.000
RS2 S23 C16 C17 120.000 3.000
RS2 C15 C16 C17 120.000 3.000
RS2 C16 C15 H15 120.000 3.000
RS2 C16 C15 C14 120.000 3.000
RS2 H15 C15 C14 120.000 3.000
RS2 C15 C14 H14 120.000 3.000
RS2 C15 C14 C13 120.000 3.000
RS2 H14 C14 C13 120.000 3.000
RS2 C16 C17 H17 120.000 3.000
RS2 C16 C17 C18 120.000 3.000
RS2 H17 C17 C18 120.000 3.000
RS2 C17 C18 H18 120.000 3.000
RS2 C17 C18 C13 120.000 3.000
RS2 H18 C18 C13 120.000 3.000
RS2 C18 C13 O12 120.000 3.000
RS2 C18 C13 C14 120.000 3.000
RS2 O12 C13 C14 120.000 3.000
RS2 C13 O12 C5 120.000 3.000
RS2 O12 C5 C6 120.000 3.000
RS2 O12 C5 C4 120.000 3.000
RS2 C6 C5 C4 120.000 3.000
RS2 C5 C6 H6 120.000 3.000
RS2 C5 C6 C1 120.000 3.000
RS2 H6 C6 C1 120.000 3.000
RS2 C6 C1 H1 120.000 3.000
RS2 C6 C1 C2 120.000 3.000
RS2 H1 C1 C2 120.000 3.000
RS2 C5 C4 H4 120.000 3.000
RS2 C5 C4 C3 120.000 3.000
RS2 H4 C4 C3 120.000 3.000
RS2 C4 C3 H3 120.000 3.000
RS2 C4 C3 C2 120.000 3.000
RS2 H3 C3 C2 120.000 3.000
RS2 C3 C2 H2 120.000 3.000
RS2 C3 C2 C1 120.000 3.000
RS2 H2 C2 C1 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
RS2 CONST_1 O31 C28 N32 O33 0.000 0.000 0
RS2 var_1 C28 N32 O33 HOX -179.988 20.000 1
RS2 var_2 O31 C28 C27 C24 -6.238 20.000 3
RS2 var_3 C28 C27 C24 S23 -62.720 20.000 1
RS2 var_4 C27 C24 C36 C37 60.000 20.000 1
RS2 var_5 C27 C24 C40 C39 -60.000 20.000 1
RS2 var_6 C24 C40 C39 O38 -60.000 20.000 3
RS2 var_7 C40 C39 O38 C37 60.000 20.000 1
RS2 var_8 C39 O38 C37 C36 -60.000 20.000 1
RS2 var_9 O38 C37 C36 C24 60.000 20.000 3
RS2 var_10 C27 C24 S23 C16 -54.822 20.000 1
RS2 var_11 C24 S23 C16 C17 -90.310 20.000 1
RS2 CONST_2 S23 C16 C15 C14 180.000 0.000 0
RS2 CONST_3 C16 C15 C14 C13 0.000 0.000 0
RS2 CONST_4 S23 C16 C17 C18 180.000 0.000 0
RS2 CONST_5 C16 C17 C18 C13 0.000 0.000 0
RS2 CONST_6 C17 C18 C13 O12 180.000 0.000 0
RS2 CONST_7 C18 C13 C14 C15 0.000 0.000 0
RS2 var_12 C18 C13 O12 C5 85.258 20.000 1
RS2 var_13 C13 O12 C5 C4 5.811 20.000 1
RS2 CONST_8 O12 C5 C6 C1 180.000 0.000 0
RS2 CONST_9 C5 C6 C1 C2 0.000 0.000 0
RS2 CONST_10 C6 C1 C2 C3 0.000 0.000 0
RS2 CONST_11 O12 C5 C4 C3 180.000 0.000 0
RS2 CONST_12 C5 C4 C3 C2 0.000 0.000 0
RS2 CONST_13 C4 C3 C2 C1 0.000 0.000 0
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
RS2 chir_01 S23 C16 C24 O25 positiv
RS2 chir_02 C24 S23 C27 C36 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
RS2 plan-1 C1 0.020
RS2 plan-1 C2 0.020
RS2 plan-1 C6 0.020
RS2 plan-1 H1 0.020
RS2 plan-1 C3 0.020
RS2 plan-1 C4 0.020
RS2 plan-1 C5 0.020
RS2 plan-1 H2 0.020
RS2 plan-1 H3 0.020
RS2 plan-1 H4 0.020
RS2 plan-1 O12 0.020
RS2 plan-1 H6 0.020
RS2 plan-2 C13 0.020
RS2 plan-2 O12 0.020
RS2 plan-2 C14 0.020
RS2 plan-2 C18 0.020
RS2 plan-2 C15 0.020
RS2 plan-2 C16 0.020
RS2 plan-2 C17 0.020
RS2 plan-2 H14 0.020
RS2 plan-2 H15 0.020
RS2 plan-2 S23 0.020
RS2 plan-2 H17 0.020
RS2 plan-2 H18 0.020
RS2 plan-3 C28 0.020
RS2 plan-3 C27 0.020
RS2 plan-3 O31 0.020
RS2 plan-3 N32 0.020
RS2 plan-3 HNW 0.020
RS2 plan-4 N32 0.020
RS2 plan-4 C28 0.020
RS2 plan-4 O33 0.020
RS2 plan-4 HNW 0.020
# ------------------------------------------------------
|
