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
452
453
454
455
456
457
458
|
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
20S 20S 'BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-' non-polymer 68 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_20S
#
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
20S O7 O O -0.500 0.000 0.000 0.000
20S C4 C C 0.000 -1.021 0.680 0.245
20S C7 C CH2 0.000 -0.893 2.148 0.555
20S H71 H H 0.000 -1.385 2.364 1.505
20S H72 H H 0.000 -1.366 2.730 -0.239
20S C8 C CH2 0.000 0.588 2.522 0.649
20S H81 H H 0.000 1.079 2.304 -0.302
20S H82 H H 0.000 1.060 1.939 1.443
20S C9 C CH2 0.000 0.719 4.014 0.963
20S H91 H H 0.000 0.227 4.230 1.913
20S H92 H H 0.000 0.246 4.595 0.169
20S C10 C CH2 0.000 2.200 4.387 1.057
20S H101 H H 0.000 2.691 4.171 0.106
20S H102 H H 0.000 2.672 3.804 1.850
20S C11 C CH2 0.000 2.330 5.879 1.372
20S H4 H H 0.000 1.837 6.094 2.322
20S H11 H H 0.000 1.856 6.461 0.578
20S C12 C CH2 0.000 3.811 6.252 1.466
20S H5 H H 0.000 4.301 6.035 0.515
20S H12 H H 0.000 4.283 5.669 2.260
20S C31 C CH3 0.000 3.942 7.744 1.780
20S H313 H H 0.000 3.466 7.958 2.703
20S H312 H H 0.000 4.967 8.006 1.845
20S H311 H H 0.000 3.484 8.312 1.011
20S O17 O O2 -0.500 -2.149 0.139 0.233
20S C32 C CH2 0.000 -2.347 -1.336 0.049
20S H321 H H 0.000 -1.860 -1.847 0.883
20S H322 H H 0.000 -1.863 -1.626 -0.886
20S C29 C CH1 0.000 -3.826 -1.727 0.003
20S H29 H H 0.000 -4.340 -1.314 0.882
20S C16 C CH1 0.000 -3.949 -3.253 0.012
20S H16 H H 0.000 -3.456 -3.667 -0.878
20S O13 O OH1 0.000 -3.329 -3.776 1.189
20S HO13 H H 0.000 -3.415 -4.739 1.196
20S C27 C CH1 0.000 -5.434 -3.633 0.002
20S H27 H H 0.000 -5.905 -3.310 0.941
20S O11 O OH1 0.000 -5.568 -5.049 -0.140
20S HO11 H H 0.000 -6.506 -5.283 -0.159
20S C24 C CH1 0.000 -6.110 -2.932 -1.182
20S H24 H H 0.000 -5.711 -3.333 -2.124
20S O9 O OH1 0.000 -7.521 -3.153 -1.128
20S HO9 H H 0.000 -7.946 -2.703 -1.871
20S O15 O O2 0.000 -4.418 -1.202 -1.183
20S C21 C CH1 0.000 -5.823 -1.431 -1.102
20S H21 H H 0.000 -6.326 -0.918 -1.934
20S O6 O O2 0.000 -6.316 -0.920 0.139
20S C13 C CT 0.000 -6.827 0.388 -0.127
20S C18 C CH2 0.000 -8.185 0.282 -0.825
20S H181 H H 0.000 -8.623 1.278 -0.922
20S H182 H H 0.000 -8.850 -0.350 -0.233
20S O3 O OH1 0.000 -8.011 -0.290 -2.123
20S HO3 H H 0.000 -8.868 -0.357 -2.563
20S C3 C CH1 0.000 -6.977 1.171 1.195
20S H3 H H 0.000 -7.869 1.813 1.170
20S O5 O OH1 0.000 -7.021 0.284 2.315
20S HO5 H H 0.000 -7.025 0.798 3.133
20S C2 C CH1 0.000 -5.679 2.027 1.218
20S H2 H H 0.000 -4.834 1.452 1.622
20S O4 O OH1 0.000 -5.873 3.239 1.949
20S HO4 H H 0.000 -5.091 3.799 1.856
20S O2 O O2 0.000 -5.910 1.109 -0.958
20S C1 C CH1 0.000 -5.487 2.311 -0.293
20S H1 H H 0.000 -6.114 3.159 -0.604
20S C17 C CH2 0.000 -4.015 2.598 -0.600
20S H171 H H 0.000 -3.413 1.725 -0.338
20S H172 H H 0.000 -3.683 3.457 -0.013
20S O1 O OH1 0.000 -3.865 2.882 -1.992
20S HO1 H H 0.000 -2.927 2.989 -2.199
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
20S O7 n/a C4 START
20S C4 O7 O17 .
20S C7 C4 C8 .
20S H71 C7 . .
20S H72 C7 . .
20S C8 C7 C9 .
20S H81 C8 . .
20S H82 C8 . .
20S C9 C8 C10 .
20S H91 C9 . .
20S H92 C9 . .
20S C10 C9 C11 .
20S H101 C10 . .
20S H102 C10 . .
20S C11 C10 C12 .
20S H4 C11 . .
20S H11 C11 . .
20S C12 C11 C31 .
20S H5 C12 . .
20S H12 C12 . .
20S C31 C12 H311 .
20S H313 C31 . .
20S H312 C31 . .
20S H311 C31 . .
20S O17 C4 C32 .
20S C32 O17 C29 .
20S H321 C32 . .
20S H322 C32 . .
20S C29 C32 O15 .
20S H29 C29 . .
20S C16 C29 C27 .
20S H16 C16 . .
20S O13 C16 HO13 .
20S HO13 O13 . .
20S C27 C16 C24 .
20S H27 C27 . .
20S O11 C27 HO11 .
20S HO11 O11 . .
20S C24 C27 O9 .
20S H24 C24 . .
20S O9 C24 HO9 .
20S HO9 O9 . .
20S O15 C29 C21 .
20S C21 O15 O6 .
20S H21 C21 . .
20S O6 C21 C13 .
20S C13 O6 O2 .
20S C18 C13 O3 .
20S H181 C18 . .
20S H182 C18 . .
20S O3 C18 HO3 .
20S HO3 O3 . .
20S C3 C13 C2 .
20S H3 C3 . .
20S O5 C3 HO5 .
20S HO5 O5 . .
20S C2 C3 O4 .
20S H2 C2 . .
20S O4 C2 HO4 .
20S HO4 O4 . .
20S O2 C13 C1 .
20S C1 O2 C17 .
20S H1 C1 . .
20S C17 C1 O1 .
20S H171 C17 . .
20S H172 C17 . .
20S O1 C17 HO1 .
20S HO1 O1 . END
20S C1 C2 . ADD
20S C21 C24 . 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
20S C7 C4 single 1.510 0.020
20S O17 C4 deloc 1.454 0.020
20S C4 O7 deloc 1.220 0.020
20S C8 C7 single 1.524 0.020
20S H71 C7 single 1.092 0.020
20S H72 C7 single 1.092 0.020
20S C9 C8 single 1.524 0.020
20S H81 C8 single 1.092 0.020
20S H82 C8 single 1.092 0.020
20S C10 C9 single 1.524 0.020
20S H91 C9 single 1.092 0.020
20S H92 C9 single 1.092 0.020
20S C11 C10 single 1.524 0.020
20S H101 C10 single 1.092 0.020
20S H102 C10 single 1.092 0.020
20S C12 C11 single 1.524 0.020
20S H4 C11 single 1.092 0.020
20S H11 C11 single 1.092 0.020
20S C31 C12 single 1.513 0.020
20S H5 C12 single 1.092 0.020
20S H12 C12 single 1.092 0.020
20S C1 C2 single 1.524 0.020
20S C1 O2 single 1.426 0.020
20S C17 C1 single 1.524 0.020
20S H1 C1 single 1.099 0.020
20S C2 C3 single 1.524 0.020
20S O4 C2 single 1.432 0.020
20S H2 C2 single 1.099 0.020
20S C3 C13 single 1.524 0.020
20S O5 C3 single 1.432 0.020
20S H3 C3 single 1.099 0.020
20S O2 C13 single 1.426 0.020
20S C18 C13 single 1.524 0.020
20S C13 O6 single 1.426 0.020
20S HO4 O4 single 0.967 0.020
20S O1 C17 single 1.432 0.020
20S H171 C17 single 1.092 0.020
20S H172 C17 single 1.092 0.020
20S HO1 O1 single 0.967 0.020
20S O3 C18 single 1.432 0.020
20S H181 C18 single 1.092 0.020
20S H182 C18 single 1.092 0.020
20S HO3 O3 single 0.967 0.020
20S HO5 O5 single 0.967 0.020
20S C21 C24 single 1.524 0.020
20S C21 O15 single 1.426 0.020
20S O6 C21 single 1.426 0.020
20S H21 C21 single 1.099 0.020
20S C24 C27 single 1.524 0.020
20S O9 C24 single 1.432 0.020
20S H24 C24 single 1.099 0.020
20S C27 C16 single 1.524 0.020
20S O11 C27 single 1.432 0.020
20S H27 C27 single 1.099 0.020
20S C16 C29 single 1.524 0.020
20S O13 C16 single 1.432 0.020
20S H16 C16 single 1.099 0.020
20S O15 C29 single 1.426 0.020
20S C29 C32 single 1.524 0.020
20S H29 C29 single 1.099 0.020
20S HO9 O9 single 0.967 0.020
20S HO11 O11 single 0.967 0.020
20S HO13 O13 single 0.967 0.020
20S C32 O17 single 1.426 0.020
20S H321 C32 single 1.092 0.020
20S H322 C32 single 1.092 0.020
20S H311 C31 single 1.059 0.020
20S H312 C31 single 1.059 0.020
20S H313 C31 single 1.059 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
20S O7 C4 C7 120.500 3.000
20S O7 C4 O17 119.000 3.000
20S C7 C4 O17 120.000 3.000
20S C4 C7 H71 109.470 3.000
20S C4 C7 H72 109.470 3.000
20S C4 C7 C8 109.470 3.000
20S H71 C7 H72 107.900 3.000
20S H71 C7 C8 109.470 3.000
20S H72 C7 C8 109.470 3.000
20S C7 C8 H81 109.470 3.000
20S C7 C8 H82 109.470 3.000
20S C7 C8 C9 111.000 3.000
20S H81 C8 H82 107.900 3.000
20S H81 C8 C9 109.470 3.000
20S H82 C8 C9 109.470 3.000
20S C8 C9 H91 109.470 3.000
20S C8 C9 H92 109.470 3.000
20S C8 C9 C10 111.000 3.000
20S H91 C9 H92 107.900 3.000
20S H91 C9 C10 109.470 3.000
20S H92 C9 C10 109.470 3.000
20S C9 C10 H101 109.470 3.000
20S C9 C10 H102 109.470 3.000
20S C9 C10 C11 111.000 3.000
20S H101 C10 H102 107.900 3.000
20S H101 C10 C11 109.470 3.000
20S H102 C10 C11 109.470 3.000
20S C10 C11 H4 109.470 3.000
20S C10 C11 H11 109.470 3.000
20S C10 C11 C12 111.000 3.000
20S H4 C11 H11 107.900 3.000
20S H4 C11 C12 109.470 3.000
20S H11 C11 C12 109.470 3.000
20S C11 C12 H5 109.470 3.000
20S C11 C12 H12 109.470 3.000
20S C11 C12 C31 111.000 3.000
20S H5 C12 H12 107.900 3.000
20S H5 C12 C31 109.470 3.000
20S H12 C12 C31 109.470 3.000
20S C12 C31 H313 109.470 3.000
20S C12 C31 H312 109.470 3.000
20S C12 C31 H311 109.470 3.000
20S H313 C31 H312 109.470 3.000
20S H313 C31 H311 109.470 3.000
20S H312 C31 H311 109.470 3.000
20S C4 O17 C32 120.000 3.000
20S O17 C32 H321 109.470 3.000
20S O17 C32 H322 109.470 3.000
20S O17 C32 C29 109.470 3.000
20S H321 C32 H322 107.900 3.000
20S H321 C32 C29 109.470 3.000
20S H322 C32 C29 109.470 3.000
20S C32 C29 H29 108.340 3.000
20S C32 C29 C16 111.000 3.000
20S C32 C29 O15 109.470 3.000
20S H29 C29 C16 108.340 3.000
20S H29 C29 O15 109.470 3.000
20S C16 C29 O15 109.470 3.000
20S C29 C16 H16 108.340 3.000
20S C29 C16 O13 109.470 3.000
20S C29 C16 C27 111.000 3.000
20S H16 C16 O13 109.470 3.000
20S H16 C16 C27 108.340 3.000
20S O13 C16 C27 109.470 3.000
20S C16 O13 HO13 109.470 3.000
20S C16 C27 H27 108.340 3.000
20S C16 C27 O11 109.470 3.000
20S C16 C27 C24 111.000 3.000
20S H27 C27 O11 109.470 3.000
20S H27 C27 C24 108.340 3.000
20S O11 C27 C24 109.470 3.000
20S C27 O11 HO11 109.470 3.000
20S C27 C24 H24 108.340 3.000
20S C27 C24 O9 109.470 3.000
20S C27 C24 C21 111.000 3.000
20S H24 C24 O9 109.470 3.000
20S H24 C24 C21 108.340 3.000
20S O9 C24 C21 109.470 3.000
20S C24 O9 HO9 109.470 3.000
20S C29 O15 C21 111.800 3.000
20S O15 C21 H21 109.470 3.000
20S O15 C21 O6 109.470 3.000
20S O15 C21 C24 109.470 3.000
20S H21 C21 O6 109.470 3.000
20S H21 C21 C24 108.340 3.000
20S O6 C21 C24 109.470 3.000
20S C21 O6 C13 111.800 3.000
20S O6 C13 C3 109.470 3.000
20S O6 C13 C18 109.470 3.000
20S O6 C13 O2 109.500 3.000
20S C3 C13 C18 111.000 3.000
20S C3 C13 O2 109.470 3.000
20S C18 C13 O2 109.470 3.000
20S C13 C3 H3 108.340 3.000
20S C13 C3 O5 109.470 3.000
20S C13 C3 C2 111.000 3.000
20S H3 C3 O5 109.470 3.000
20S H3 C3 C2 108.340 3.000
20S O5 C3 C2 109.470 3.000
20S C3 O5 HO5 109.470 3.000
20S C3 C2 H2 108.340 3.000
20S C3 C2 O4 109.470 3.000
20S C3 C2 C1 111.000 3.000
20S H2 C2 O4 109.470 3.000
20S H2 C2 C1 108.340 3.000
20S O4 C2 C1 109.470 3.000
20S C2 O4 HO4 109.470 3.000
20S C13 C18 H181 109.470 3.000
20S C13 C18 H182 109.470 3.000
20S C13 C18 O3 109.470 3.000
20S H181 C18 H182 107.900 3.000
20S H181 C18 O3 109.470 3.000
20S H182 C18 O3 109.470 3.000
20S C18 O3 HO3 109.470 3.000
20S C13 O2 C1 111.800 3.000
20S O2 C1 H1 109.470 3.000
20S O2 C1 C17 109.470 3.000
20S O2 C1 C2 109.470 3.000
20S H1 C1 C17 108.340 3.000
20S H1 C1 C2 108.340 3.000
20S C17 C1 C2 111.000 3.000
20S C1 C17 H171 109.470 3.000
20S C1 C17 H172 109.470 3.000
20S C1 C17 O1 109.470 3.000
20S H171 C17 H172 107.900 3.000
20S H171 C17 O1 109.470 3.000
20S H172 C17 O1 109.470 3.000
20S C17 O1 HO1 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
20S var_1 O7 C4 C7 C8 -5.882 20.000 3
20S var_2 C4 C7 C8 C9 179.975 20.000 3
20S var_3 C7 C8 C9 C10 180.000 20.000 3
20S var_4 C8 C9 C10 C11 -179.961 20.000 3
20S var_5 C9 C10 C11 C12 180.000 20.000 3
20S var_6 C10 C11 C12 C31 179.967 20.000 3
20S var_7 C11 C12 C31 H311 -59.974 20.000 3
20S var_8 O7 C4 O17 C32 5.330 20.000 1
20S var_9 C4 O17 C32 C29 -177.089 20.000 1
20S var_10 O17 C32 C29 O15 67.573 20.000 3
20S var_11 C32 C29 C16 C27 180.000 20.000 3
20S var_12 C29 C16 O13 HO13 179.514 20.000 1
20S var_13 C29 C16 C27 C24 60.000 20.000 3
20S var_14 C16 C27 O11 HO11 -179.202 20.000 1
20S var_15 C16 C27 C24 O9 180.000 20.000 3
20S var_16 C27 C24 O9 HO9 179.487 20.000 1
20S var_17 C32 C29 O15 C21 180.000 20.000 1
20S var_18 C29 O15 C21 O6 60.000 20.000 1
20S var_19 O15 C21 C24 C27 60.000 20.000 3
20S var_20 O15 C21 O6 C13 96.306 20.000 1
20S var_21 C21 O6 C13 O2 -44.503 20.000 1
20S var_22 O6 C13 C3 C2 90.000 20.000 1
20S var_23 C13 C3 O5 HO5 174.301 20.000 1
20S var_24 C13 C3 C2 O4 150.000 20.000 3
20S var_25 C3 C2 O4 HO4 -173.032 20.000 1
20S var_26 O6 C13 C18 O3 -66.409 20.000 1
20S var_27 C13 C18 O3 HO3 -179.989 20.000 1
20S var_28 O6 C13 O2 C1 -120.000 20.000 1
20S var_29 C13 O2 C1 C17 150.000 20.000 1
20S var_30 O2 C1 C2 C3 -30.000 20.000 3
20S var_31 O2 C1 C17 O1 65.352 20.000 3
20S var_32 C1 C17 O1 HO1 -175.195 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
20S chir_01 C1 C2 O2 C17 positiv
20S chir_02 C2 C1 C3 O4 positiv
20S chir_03 C3 C2 C13 O5 negativ
20S chir_04 C13 C3 O2 C18 positiv
20S chir_05 C21 C24 O15 O6 positiv
20S chir_06 C24 C21 C27 O9 negativ
20S chir_07 C27 C24 C16 O11 positiv
20S chir_08 C16 C27 C29 O13 negativ
20S chir_09 C29 C16 O15 C32 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
20S plan-1 C4 0.020
20S plan-1 C7 0.000
20S plan-1 O17 0.000
20S plan-1 O7 0.000
# ------------------------------------------------------
|
