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
|
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
CBS CBS 'DI(N-ACETYL-D-GLUCOSAMINE) ' non-polymer 57 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBS
#
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
CBS O7B O O 0.000 0.000 0.000 0.000
CBS C7B C C 0.000 -0.225 -1.137 -0.352
CBS C8B C CH3 0.000 0.803 -2.215 -0.123
CBS H83B H H 0.000 0.391 -2.973 0.492
CBS H82B H H 0.000 1.092 -2.633 -1.052
CBS H81B H H 0.000 1.653 -1.798 0.355
CBS N2B N NH1 0.000 -1.395 -1.439 -0.950
CBS HN2B H H 0.000 -1.582 -2.387 -1.244
CBS C2B C CH1 0.000 -2.395 -0.392 -1.174
CBS H2B H H 0.000 -2.310 0.371 -0.387
CBS C3B C CH1 0.000 -3.798 -1.006 -1.143
CBS H3B H H 0.000 -3.850 -1.841 -1.855
CBS O3B O OH1 0.000 -4.091 -1.481 0.173
CBS HO3B H H 0.000 -3.448 -2.160 0.421
CBS C4B C CH1 0.000 -4.814 0.070 -1.538
CBS H4B H H 0.000 -4.838 0.854 -0.769
CBS C5B C CH1 0.000 -4.399 0.681 -2.878
CBS H5B H H 0.000 -4.355 -0.108 -3.642
CBS C6B C CH2 0.000 -5.426 1.736 -3.295
CBS H61B H H 0.000 -5.417 2.556 -2.575
CBS H62B H H 0.000 -6.420 1.285 -3.319
CBS O6B O OH1 0.000 -5.096 2.235 -4.593
CBS HO6B H H 0.000 -5.746 2.901 -4.855
CBS O5B O O2 0.000 -3.117 1.292 -2.753
CBS C1B C CH1 0.000 -2.161 0.255 -2.540
CBS H1B H H 0.000 -2.268 -0.506 -3.326
CBS O1B O OH1 0.000 -0.844 0.805 -2.588
CBS HO1B H H 0.000 -0.697 1.213 -3.451
CBS O1A O O2 0.000 -6.111 -0.516 -1.662
CBS C1A C CH1 0.000 -6.972 0.193 -0.770
CBS H1A H H 0.000 -6.900 1.271 -0.972
CBS O5A O O2 0.000 -6.576 -0.065 0.576
CBS C5A C CH1 0.000 -7.337 0.795 1.422
CBS H5A H H 0.000 -7.239 1.832 1.072
CBS C6A C CH2 0.000 -6.813 0.690 2.856
CBS H61A H H 0.000 -6.909 -0.340 3.204
CBS H62A H H 0.000 -7.395 1.348 3.504
CBS O6A O OH1 0.000 -5.438 1.080 2.891
CBS HO6A H H 0.000 -5.108 1.014 3.798
CBS C4A C CH1 0.000 -8.810 0.384 1.389
CBS H4A H H 0.000 -8.908 -0.661 1.716
CBS O4A O OH1 0.000 -9.562 1.231 2.260
CBS HO4A H H 0.000 -9.224 1.146 3.162
CBS C3A C CH1 0.000 -9.335 0.523 -0.045
CBS H3A H H 0.000 -9.335 1.583 -0.337
CBS O3A O OH1 0.000 -10.664 0.005 -0.121
CBS HO3A H H 0.000 -11.237 0.499 0.481
CBS C2A C CH1 0.000 -8.415 -0.267 -0.980
CBS H2A H H 0.000 -8.496 -1.340 -0.755
CBS N2A N NH1 0.000 -8.808 -0.027 -2.371
CBS HN2A H H 0.000 -9.223 0.856 -2.633
CBS C7A C C 0.000 -8.615 -0.983 -3.301
CBS O7A O O 0.000 -8.116 -2.043 -2.987
CBS C8A C CH3 0.000 -9.018 -0.736 -4.732
CBS H83A H H 0.000 -10.059 -0.541 -4.779
CBS H82A H H 0.000 -8.487 0.099 -5.111
CBS H81A H H 0.000 -8.793 -1.590 -5.317
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
CBS O7B n/a C7B START
CBS C7B O7B N2B .
CBS C8B C7B H81B .
CBS H83B C8B . .
CBS H82B C8B . .
CBS H81B C8B . .
CBS N2B C7B C2B .
CBS HN2B N2B . .
CBS C2B N2B C3B .
CBS H2B C2B . .
CBS C3B C2B C4B .
CBS H3B C3B . .
CBS O3B C3B HO3B .
CBS HO3B O3B . .
CBS C4B C3B O1A .
CBS H4B C4B . .
CBS C5B C4B O5B .
CBS H5B C5B . .
CBS C6B C5B O6B .
CBS H61B C6B . .
CBS H62B C6B . .
CBS O6B C6B HO6B .
CBS HO6B O6B . .
CBS O5B C5B C1B .
CBS C1B O5B O1B .
CBS H1B C1B . .
CBS O1B C1B HO1B .
CBS HO1B O1B . .
CBS O1A C4B C1A .
CBS C1A O1A O5A .
CBS H1A C1A . .
CBS O5A C1A C5A .
CBS C5A O5A C4A .
CBS H5A C5A . .
CBS C6A C5A O6A .
CBS H61A C6A . .
CBS H62A C6A . .
CBS O6A C6A HO6A .
CBS HO6A O6A . .
CBS C4A C5A C3A .
CBS H4A C4A . .
CBS O4A C4A HO4A .
CBS HO4A O4A . .
CBS C3A C4A C2A .
CBS H3A C3A . .
CBS O3A C3A HO3A .
CBS HO3A O3A . .
CBS C2A C3A N2A .
CBS H2A C2A . .
CBS N2A C2A C7A .
CBS HN2A N2A . .
CBS C7A N2A C8A .
CBS O7A C7A . .
CBS C8A C7A H81A .
CBS H83A C8A . .
CBS H82A C8A . .
CBS H81A C8A . END
CBS C1A C2A . ADD
CBS C1B C2B . 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
CBS C1A C2A single 1.524 0.020
CBS C1A O1A single 1.426 0.020
CBS O5A C1A single 1.426 0.020
CBS H1A C1A single 1.099 0.020
CBS C2A C3A single 1.524 0.020
CBS N2A C2A single 1.450 0.020
CBS H2A C2A single 1.099 0.020
CBS C3A C4A single 1.524 0.020
CBS O3A C3A single 1.432 0.020
CBS H3A C3A single 1.099 0.020
CBS C4A C5A single 1.524 0.020
CBS O4A C4A single 1.432 0.020
CBS H4A C4A single 1.099 0.020
CBS C6A C5A single 1.524 0.020
CBS C5A O5A single 1.426 0.020
CBS H5A C5A single 1.099 0.020
CBS O6A C6A single 1.432 0.020
CBS H61A C6A single 1.092 0.020
CBS H62A C6A single 1.092 0.020
CBS C8A C7A single 1.500 0.020
CBS C7A N2A single 1.330 0.020
CBS O7A C7A double 1.220 0.020
CBS H81A C8A single 1.059 0.020
CBS H82A C8A single 1.059 0.020
CBS H83A C8A single 1.059 0.020
CBS HN2A N2A single 1.010 0.020
CBS O1A C4B single 1.426 0.020
CBS HO3A O3A single 0.967 0.020
CBS HO4A O4A single 0.967 0.020
CBS HO6A O6A single 0.967 0.020
CBS C1B C2B single 1.524 0.020
CBS O1B C1B single 1.432 0.020
CBS C1B O5B single 1.426 0.020
CBS H1B C1B single 1.099 0.020
CBS C3B C2B single 1.524 0.020
CBS C2B N2B single 1.450 0.020
CBS H2B C2B single 1.099 0.020
CBS C4B C3B single 1.524 0.020
CBS O3B C3B single 1.432 0.020
CBS H3B C3B single 1.099 0.020
CBS C5B C4B single 1.524 0.020
CBS H4B C4B single 1.099 0.020
CBS C6B C5B single 1.524 0.020
CBS O5B C5B single 1.426 0.020
CBS H5B C5B single 1.099 0.020
CBS O6B C6B single 1.432 0.020
CBS H61B C6B single 1.092 0.020
CBS H62B C6B single 1.092 0.020
CBS C8B C7B single 1.500 0.020
CBS N2B C7B single 1.330 0.020
CBS C7B O7B double 1.220 0.020
CBS H81B C8B single 1.059 0.020
CBS H82B C8B single 1.059 0.020
CBS H83B C8B single 1.059 0.020
CBS HN2B N2B single 1.010 0.020
CBS HO1B O1B single 0.967 0.020
CBS HO3B O3B single 0.967 0.020
CBS HO6B O6B 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
CBS O7B C7B C8B 123.000 3.000
CBS O7B C7B N2B 123.000 3.000
CBS C8B C7B N2B 116.500 3.000
CBS C7B C8B H83B 109.470 3.000
CBS C7B C8B H82B 109.470 3.000
CBS C7B C8B H81B 109.470 3.000
CBS H83B C8B H82B 109.470 3.000
CBS H83B C8B H81B 109.470 3.000
CBS H82B C8B H81B 109.470 3.000
CBS C7B N2B HN2B 120.000 3.000
CBS C7B N2B C2B 121.500 3.000
CBS HN2B N2B C2B 118.500 3.000
CBS N2B C2B H2B 108.550 3.000
CBS N2B C2B C3B 110.000 3.000
CBS N2B C2B C1B 110.000 3.000
CBS H2B C2B C3B 108.340 3.000
CBS H2B C2B C1B 108.340 3.000
CBS C3B C2B C1B 111.000 3.000
CBS C2B C3B H3B 108.340 3.000
CBS C2B C3B O3B 109.470 3.000
CBS C2B C3B C4B 111.000 3.000
CBS H3B C3B O3B 109.470 3.000
CBS H3B C3B C4B 108.340 3.000
CBS O3B C3B C4B 109.470 3.000
CBS C3B O3B HO3B 109.470 3.000
CBS C3B C4B H4B 108.340 3.000
CBS C3B C4B C5B 111.000 3.000
CBS C3B C4B O1A 109.470 3.000
CBS H4B C4B C5B 108.340 3.000
CBS H4B C4B O1A 109.470 3.000
CBS C5B C4B O1A 109.470 3.000
CBS C4B C5B H5B 108.340 3.000
CBS C4B C5B C6B 111.000 3.000
CBS C4B C5B O5B 109.470 3.000
CBS H5B C5B C6B 108.340 3.000
CBS H5B C5B O5B 109.470 3.000
CBS C6B C5B O5B 109.470 3.000
CBS C5B C6B H61B 109.470 3.000
CBS C5B C6B H62B 109.470 3.000
CBS C5B C6B O6B 109.470 3.000
CBS H61B C6B H62B 107.900 3.000
CBS H61B C6B O6B 109.470 3.000
CBS H62B C6B O6B 109.470 3.000
CBS C6B O6B HO6B 109.470 3.000
CBS C5B O5B C1B 111.800 3.000
CBS O5B C1B H1B 109.470 3.000
CBS O5B C1B O1B 109.470 3.000
CBS O5B C1B C2B 109.470 3.000
CBS H1B C1B O1B 109.470 3.000
CBS H1B C1B C2B 108.340 3.000
CBS O1B C1B C2B 109.470 3.000
CBS C1B O1B HO1B 109.470 3.000
CBS C4B O1A C1A 111.800 3.000
CBS O1A C1A H1A 109.470 3.000
CBS O1A C1A O5A 109.470 3.000
CBS O1A C1A C2A 109.470 3.000
CBS H1A C1A O5A 109.470 3.000
CBS H1A C1A C2A 108.340 3.000
CBS O5A C1A C2A 109.470 3.000
CBS C1A O5A C5A 111.800 3.000
CBS O5A C5A H5A 109.470 3.000
CBS O5A C5A C6A 109.470 3.000
CBS O5A C5A C4A 109.470 3.000
CBS H5A C5A C6A 108.340 3.000
CBS H5A C5A C4A 108.340 3.000
CBS C6A C5A C4A 111.000 3.000
CBS C5A C6A H61A 109.470 3.000
CBS C5A C6A H62A 109.470 3.000
CBS C5A C6A O6A 109.470 3.000
CBS H61A C6A H62A 107.900 3.000
CBS H61A C6A O6A 109.470 3.000
CBS H62A C6A O6A 109.470 3.000
CBS C6A O6A HO6A 109.470 3.000
CBS C5A C4A H4A 108.340 3.000
CBS C5A C4A O4A 109.470 3.000
CBS C5A C4A C3A 111.000 3.000
CBS H4A C4A O4A 109.470 3.000
CBS H4A C4A C3A 108.340 3.000
CBS O4A C4A C3A 109.470 3.000
CBS C4A O4A HO4A 109.470 3.000
CBS C4A C3A H3A 108.340 3.000
CBS C4A C3A O3A 109.470 3.000
CBS C4A C3A C2A 111.000 3.000
CBS H3A C3A O3A 109.470 3.000
CBS H3A C3A C2A 108.340 3.000
CBS O3A C3A C2A 109.470 3.000
CBS C3A O3A HO3A 109.470 3.000
CBS C3A C2A H2A 108.340 3.000
CBS C3A C2A N2A 110.000 3.000
CBS C3A C2A C1A 111.000 3.000
CBS H2A C2A N2A 108.550 3.000
CBS H2A C2A C1A 108.340 3.000
CBS N2A C2A C1A 110.000 3.000
CBS C2A N2A HN2A 118.500 3.000
CBS C2A N2A C7A 121.500 3.000
CBS HN2A N2A C7A 120.000 3.000
CBS N2A C7A O7A 123.000 3.000
CBS N2A C7A C8A 116.500 3.000
CBS O7A C7A C8A 123.000 3.000
CBS C7A C8A H83A 109.470 3.000
CBS C7A C8A H82A 109.470 3.000
CBS C7A C8A H81A 109.470 3.000
CBS H83A C8A H82A 109.470 3.000
CBS H83A C8A H81A 109.470 3.000
CBS H82A C8A H81A 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
CBS var_1 O7B C7B C8B H81B 0.022 20.000 1
CBS CONST_1 O7B C7B N2B C2B 0.000 0.000 0
CBS var_2 C7B N2B C2B C3B -150.181 20.000 3
CBS var_3 N2B C2B C3B C4B 180.000 20.000 3
CBS var_4 C2B C3B O3B HO3B -60.638 20.000 1
CBS var_5 C2B C3B C4B O1A 180.000 20.000 3
CBS var_6 C3B C4B C5B O5B -60.000 20.000 3
CBS var_7 C4B C5B C6B O6B -175.618 20.000 3
CBS var_8 C5B C6B O6B HO6B -179.990 20.000 1
CBS var_9 C4B C5B O5B C1B 60.000 20.000 1
CBS var_10 C5B O5B C1B O1B 180.000 20.000 1
CBS var_11 O5B C1B C2B N2B 180.000 20.000 3
CBS var_12 O5B C1B O1B HO1B -59.618 20.000 1
CBS var_13 C3B C4B O1A C1A 122.931 20.000 1
CBS var_14 C4B O1A C1A O5A -66.796 20.000 1
CBS var_15 O1A C1A C2A C3A 180.000 20.000 3
CBS var_16 O1A C1A O5A C5A 180.000 20.000 1
CBS var_17 C1A O5A C5A C4A 60.000 20.000 1
CBS var_18 O5A C5A C6A O6A 59.954 20.000 3
CBS var_19 C5A C6A O6A HO6A 179.948 20.000 1
CBS var_20 O5A C5A C4A C3A -60.000 20.000 3
CBS var_21 C5A C4A O4A HO4A -59.990 20.000 1
CBS var_22 C5A C4A C3A C2A 60.000 20.000 3
CBS var_23 C4A C3A O3A HO3A 59.965 20.000 1
CBS var_24 C4A C3A C2A N2A 180.000 20.000 3
CBS var_25 C3A C2A N2A C7A -149.943 20.000 3
CBS CONST_2 C2A N2A C7A C8A 180.000 0.000 0
CBS var_26 N2A C7A C8A H81A 179.983 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
CBS chir_01 C1A C2A O1A O5A positiv
CBS chir_02 C2A C1A C3A N2A negativ
CBS chir_03 C3A C2A C4A O3A positiv
CBS chir_04 C4A C3A C5A O4A negativ
CBS chir_05 C5A C4A C6A O5A negativ
CBS chir_06 C1B C2B O1B O5B positiv
CBS chir_07 C2B C1B C3B N2B negativ
CBS chir_08 C3B C2B C4B O3B positiv
CBS chir_09 C4B O1A C3B C5B negativ
CBS chir_10 C5B C4B C6B O5B 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
CBS plan-1 C7A 0.020
CBS plan-1 C8A 0.020
CBS plan-1 N2A 0.020
CBS plan-1 O7A 0.020
CBS plan-1 HN2A 0.020
CBS plan-2 N2A 0.020
CBS plan-2 C2A 0.020
CBS plan-2 C7A 0.020
CBS plan-2 HN2A 0.020
CBS plan-3 C7B 0.020
CBS plan-3 C8B 0.020
CBS plan-3 N2B 0.020
CBS plan-3 O7B 0.020
CBS plan-3 HN2B 0.020
CBS plan-4 N2B 0.020
CBS plan-4 C2B 0.020
CBS plan-4 C7B 0.020
CBS plan-4 HN2B 0.020
# ------------------------------------------------------
|
