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
|
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
AB0 AB0 '"3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,' non-polymer 47 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AB0
#
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
AB0 O24 O OC -0.500 0.000 0.000 0.000
AB0 C19 C C 0.000 0.616 0.631 -0.887
AB0 O23 O OC -0.500 1.670 1.271 -0.680
AB0 C18 C CH2 0.000 0.227 0.745 -2.336
AB0 H181 H H 0.000 1.039 0.337 -2.942
AB0 H182 H H 0.000 0.093 1.802 -2.573
AB0 C13 C CH1 0.000 -1.063 -0.013 -2.637
AB0 H13 H H 0.000 -0.913 -1.077 -2.408
AB0 C14 C CH1 0.000 -1.472 0.128 -4.110
AB0 H14 H H 0.000 -1.519 1.196 -4.365
AB0 O17 O O2 0.000 -0.505 -0.501 -4.940
AB0 C20 C CH2 0.000 -0.812 -0.362 -6.327
AB0 H201 H H 0.000 -1.756 -0.884 -6.501
AB0 H202 H H 0.000 -0.015 -0.860 -6.884
AB0 O21 O O2 0.000 -0.928 0.991 -6.765
AB0 C22 C CH3 0.000 0.282 1.718 -6.595
AB0 H223 H H 0.000 0.736 1.871 -7.539
AB0 H222 H H 0.000 0.071 2.654 -6.148
AB0 H221 H H 0.000 0.938 1.168 -5.972
AB0 O12 O O2 0.000 -2.081 0.509 -1.774
AB0 C09 C CH1 0.000 -3.324 -0.180 -1.933
AB0 H09 H H 0.000 -3.169 -1.254 -1.761
AB0 C10 C CH1 0.000 -3.855 0.034 -3.347
AB0 H10 H H 0.000 -4.004 1.109 -3.518
AB0 C15 C CH2 0.000 -2.844 -0.499 -4.356
AB0 H152 H H 0.000 -3.183 -0.253 -5.364
AB0 H151 H H 0.000 -2.774 -1.584 -4.251
AB0 C08 C CH1 0.000 -4.338 0.352 -0.924
AB0 H08 H H 0.000 -4.391 1.447 -1.011
AB0 O16 O OH1 0.000 -3.915 0.007 0.397
AB0 H16 H H 0.000 -4.690 -0.103 0.964
AB0 C04 C CH1 0.000 -5.735 -0.240 -1.180
AB0 H04 H H 0.000 -5.740 -1.302 -0.898
AB0 C05 C CH1 0.000 -6.124 -0.099 -2.661
AB0 H05 H H 0.000 -6.250 0.967 -2.896
AB0 O11 O O2 0.000 -5.096 -0.642 -3.506
AB0 O03 O O2 0.000 -6.640 0.483 -0.340
AB0 C02 C CH2 0.000 -7.849 -0.205 -0.049
AB0 H021 H H 0.000 -8.245 0.187 0.890
AB0 H022 H H 0.000 -7.617 -1.265 0.069
AB0 C01 C C1 0.000 -8.866 -0.033 -1.129
AB0 H01 H H 0.000 -9.831 0.349 -0.843
AB0 C07 C C1 0.000 -8.675 -0.316 -2.424
AB0 H07 H H 0.000 -9.505 -0.148 -3.090
AB0 C06 C CH2 0.000 -7.413 -0.845 -3.029
AB0 H062 H H 0.000 -7.559 -0.810 -4.111
AB0 H061 H H 0.000 -7.337 -1.886 -2.707
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
AB0 O24 n/a C19 START
AB0 C19 O24 C18 .
AB0 O23 C19 . .
AB0 C18 C19 C13 .
AB0 H181 C18 . .
AB0 H182 C18 . .
AB0 C13 C18 O12 .
AB0 H13 C13 . .
AB0 C14 C13 O17 .
AB0 H14 C14 . .
AB0 O17 C14 C20 .
AB0 C20 O17 O21 .
AB0 H201 C20 . .
AB0 H202 C20 . .
AB0 O21 C20 C22 .
AB0 C22 O21 H221 .
AB0 H223 C22 . .
AB0 H222 C22 . .
AB0 H221 C22 . .
AB0 O12 C13 C09 .
AB0 C09 O12 C08 .
AB0 H09 C09 . .
AB0 C10 C09 C15 .
AB0 H10 C10 . .
AB0 C15 C10 H151 .
AB0 H152 C15 . .
AB0 H151 C15 . .
AB0 C08 C09 C04 .
AB0 H08 C08 . .
AB0 O16 C08 H16 .
AB0 H16 O16 . .
AB0 C04 C08 O03 .
AB0 H04 C04 . .
AB0 C05 C04 O11 .
AB0 H05 C05 . .
AB0 O11 C05 . .
AB0 O03 C04 C02 .
AB0 C02 O03 C01 .
AB0 H021 C02 . .
AB0 H022 C02 . .
AB0 C01 C02 C07 .
AB0 H01 C01 . .
AB0 C07 C01 C06 .
AB0 H07 C07 . .
AB0 C06 C07 H061 .
AB0 H062 C06 . .
AB0 H061 C06 . END
AB0 C14 C15 . ADD
AB0 C10 O11 . ADD
AB0 C05 C06 . 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
AB0 C22 O21 single 1.426 0.020
AB0 H221 C22 single 1.059 0.020
AB0 H222 C22 single 1.059 0.020
AB0 H223 C22 single 1.059 0.020
AB0 O21 C20 single 1.426 0.020
AB0 C20 O17 single 1.426 0.020
AB0 H201 C20 single 1.092 0.020
AB0 H202 C20 single 1.092 0.020
AB0 O17 C14 single 1.426 0.020
AB0 C14 C15 single 1.524 0.020
AB0 C14 C13 single 1.524 0.020
AB0 H14 C14 single 1.099 0.020
AB0 C15 C10 single 1.524 0.020
AB0 H151 C15 single 1.092 0.020
AB0 H152 C15 single 1.092 0.020
AB0 C10 O11 single 1.426 0.020
AB0 C10 C09 single 1.524 0.020
AB0 H10 C10 single 1.099 0.020
AB0 O11 C05 single 1.426 0.020
AB0 C05 C06 single 1.524 0.020
AB0 C05 C04 single 1.524 0.020
AB0 H05 C05 single 1.099 0.020
AB0 C06 C07 single 1.510 0.020
AB0 H061 C06 single 1.092 0.020
AB0 H062 C06 single 1.092 0.020
AB0 C07 C01 double 1.330 0.020
AB0 H07 C07 single 1.077 0.020
AB0 C01 C02 single 1.510 0.020
AB0 H01 C01 single 1.077 0.020
AB0 C02 O03 single 1.426 0.020
AB0 H021 C02 single 1.092 0.020
AB0 H022 C02 single 1.092 0.020
AB0 O03 C04 single 1.426 0.020
AB0 C04 C08 single 1.524 0.020
AB0 H04 C04 single 1.099 0.020
AB0 C08 C09 single 1.524 0.020
AB0 H08 C08 single 1.099 0.020
AB0 O16 C08 single 1.432 0.020
AB0 H16 O16 single 0.967 0.020
AB0 C09 O12 single 1.426 0.020
AB0 H09 C09 single 1.099 0.020
AB0 O12 C13 single 1.426 0.020
AB0 C13 C18 single 1.524 0.020
AB0 H13 C13 single 1.099 0.020
AB0 C18 C19 single 1.510 0.020
AB0 H181 C18 single 1.092 0.020
AB0 H182 C18 single 1.092 0.020
AB0 O23 C19 deloc 1.250 0.020
AB0 C19 O24 deloc 1.250 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
AB0 O24 C19 O23 123.000 3.000
AB0 O24 C19 C18 118.500 3.000
AB0 O23 C19 C18 118.500 3.000
AB0 C19 C18 H181 109.470 3.000
AB0 C19 C18 H182 109.470 3.000
AB0 C19 C18 C13 109.470 3.000
AB0 H181 C18 H182 107.900 3.000
AB0 H181 C18 C13 109.470 3.000
AB0 H182 C18 C13 109.470 3.000
AB0 C18 C13 H13 108.340 3.000
AB0 C18 C13 C14 111.000 3.000
AB0 C18 C13 O12 109.470 3.000
AB0 H13 C13 C14 108.340 3.000
AB0 H13 C13 O12 109.470 3.000
AB0 C14 C13 O12 109.470 3.000
AB0 C13 C14 H14 108.340 3.000
AB0 C13 C14 O17 109.470 3.000
AB0 C13 C14 C15 111.000 3.000
AB0 H14 C14 O17 109.470 3.000
AB0 H14 C14 C15 108.340 3.000
AB0 O17 C14 C15 109.470 3.000
AB0 C14 O17 C20 111.800 3.000
AB0 O17 C20 H201 109.470 3.000
AB0 O17 C20 H202 109.470 3.000
AB0 O17 C20 O21 109.500 3.000
AB0 H201 C20 H202 107.900 3.000
AB0 H201 C20 O21 109.470 3.000
AB0 H202 C20 O21 109.470 3.000
AB0 C20 O21 C22 111.800 3.000
AB0 O21 C22 H223 109.470 3.000
AB0 O21 C22 H222 109.470 3.000
AB0 O21 C22 H221 109.470 3.000
AB0 H223 C22 H222 109.470 3.000
AB0 H223 C22 H221 109.470 3.000
AB0 H222 C22 H221 109.470 3.000
AB0 C13 O12 C09 111.800 3.000
AB0 O12 C09 H09 109.470 3.000
AB0 O12 C09 C10 109.470 3.000
AB0 O12 C09 C08 109.470 3.000
AB0 H09 C09 C10 108.340 3.000
AB0 H09 C09 C08 108.340 3.000
AB0 C10 C09 C08 111.000 3.000
AB0 C09 C10 H10 108.340 3.000
AB0 C09 C10 C15 111.000 3.000
AB0 C09 C10 O11 109.470 3.000
AB0 H10 C10 C15 108.340 3.000
AB0 H10 C10 O11 109.470 3.000
AB0 C15 C10 O11 109.470 3.000
AB0 C10 C15 H152 109.470 3.000
AB0 C10 C15 H151 109.470 3.000
AB0 C10 C15 C14 111.000 3.000
AB0 H152 C15 H151 107.900 3.000
AB0 H152 C15 C14 109.470 3.000
AB0 H151 C15 C14 109.470 3.000
AB0 C09 C08 H08 108.340 3.000
AB0 C09 C08 O16 109.470 3.000
AB0 C09 C08 C04 111.000 3.000
AB0 H08 C08 O16 109.470 3.000
AB0 H08 C08 C04 108.340 3.000
AB0 O16 C08 C04 109.470 3.000
AB0 C08 O16 H16 109.470 3.000
AB0 C08 C04 H04 108.340 3.000
AB0 C08 C04 C05 111.000 3.000
AB0 C08 C04 O03 109.470 3.000
AB0 H04 C04 C05 108.340 3.000
AB0 H04 C04 O03 109.470 3.000
AB0 C05 C04 O03 109.470 3.000
AB0 C04 C05 H05 108.340 3.000
AB0 C04 C05 O11 109.470 3.000
AB0 C04 C05 C06 111.000 3.000
AB0 H05 C05 O11 109.470 3.000
AB0 H05 C05 C06 108.340 3.000
AB0 O11 C05 C06 109.470 3.000
AB0 C05 O11 C10 111.800 3.000
AB0 C04 O03 C02 111.800 3.000
AB0 O03 C02 H021 109.470 3.000
AB0 O03 C02 H022 109.470 3.000
AB0 O03 C02 C01 109.500 3.000
AB0 H021 C02 H022 107.900 3.000
AB0 H021 C02 C01 109.470 3.000
AB0 H022 C02 C01 109.470 3.000
AB0 C02 C01 H01 120.000 3.000
AB0 C02 C01 C07 120.000 3.000
AB0 H01 C01 C07 120.000 3.000
AB0 C01 C07 H07 120.000 3.000
AB0 C01 C07 C06 120.000 3.000
AB0 H07 C07 C06 120.000 3.000
AB0 C07 C06 H062 109.470 3.000
AB0 C07 C06 H061 109.470 3.000
AB0 C07 C06 C05 109.470 3.000
AB0 H062 C06 H061 107.900 3.000
AB0 H062 C06 C05 109.470 3.000
AB0 H061 C06 C05 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
AB0 var_1 O24 C19 C18 C13 0.470 20.000 3
AB0 var_2 C19 C18 C13 O12 57.173 20.000 3
AB0 var_3 C18 C13 C14 O17 60.000 20.000 3
AB0 var_4 C13 C14 C15 C10 60.000 20.000 3
AB0 var_5 C13 C14 O17 C20 -178.037 20.000 1
AB0 var_6 C14 O17 C20 O21 57.854 20.000 1
AB0 var_7 O17 C20 O21 C22 61.419 20.000 1
AB0 var_8 C20 O21 C22 H221 -13.359 20.000 1
AB0 var_9 C18 C13 O12 C09 180.000 20.000 1
AB0 var_10 C13 O12 C09 C08 180.000 20.000 1
AB0 var_11 O12 C09 C10 C15 60.000 20.000 3
AB0 var_12 C09 C10 O11 C05 60.000 20.000 1
AB0 var_13 C09 C10 C15 C14 -60.000 20.000 3
AB0 var_14 O12 C09 C08 C04 180.000 20.000 3
AB0 var_15 C09 C08 O16 H16 -150.005 20.000 1
AB0 var_16 C09 C08 C04 O03 180.000 20.000 3
AB0 var_17 C08 C04 C05 O11 60.000 20.000 3
AB0 var_18 C04 C05 C06 C07 67.195 20.000 3
AB0 var_19 C04 C05 O11 C10 -60.000 20.000 1
AB0 var_20 C08 C04 O03 C02 -157.692 20.000 1
AB0 var_21 C04 O03 C02 C01 -83.793 20.000 1
AB0 var_22 O03 C02 C01 C07 54.945 20.000 1
AB0 CONST_1 C02 C01 C07 C06 -0.443 0.000 0
AB0 var_23 C01 C07 C06 C05 -49.500 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
AB0 chir_01 C14 O17 C15 C13 negativ
AB0 chir_02 C10 C15 O11 C09 negativ
AB0 chir_03 C05 O11 C06 C04 negativ
AB0 chir_04 C04 C05 O03 C08 positiv
AB0 chir_05 C08 C04 O16 C09 negativ
AB0 chir_06 C09 C10 C08 O12 positiv
AB0 chir_07 C13 C14 O12 C18 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
AB0 plan-1 C07 0.020
AB0 plan-1 C06 0.020
AB0 plan-1 C01 0.020
AB0 plan-1 H07 0.020
AB0 plan-1 C02 0.020
AB0 plan-1 H01 0.020
AB0 plan-2 C19 0.020
AB0 plan-2 C18 0.020
AB0 plan-2 O23 0.020
AB0 plan-2 O24 0.020
# ------------------------------------------------------
|
