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
|
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
291 291 'prop-2-en-1-yl 7-O-carbamoyl-L-glyce' pyranose 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_291
#
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
291 C1 C CH1 0.000 0.000 0.000 0.000
291 H1 H H 0.000 0.512 -0.286 -0.929
291 O1 O O2 0.000 -0.030 -1.117 0.891
291 C9 C CH2 0.000 -0.506 -2.325 0.294
291 H9 H H 0.000 0.140 -2.596 -0.544
291 H9A H H 0.000 -1.525 -2.173 -0.069
291 C10 C C1 0.000 -0.495 -3.430 1.318
291 H10 H H 0.000 0.361 -3.562 1.958
291 C11 C C2 0.000 -1.525 -4.231 1.429
291 H11A H H 0.000 -1.513 -5.019 2.160
291 H11 H H 0.000 -2.378 -4.097 0.788
291 O5 O O2 0.000 -1.337 0.407 -0.299
291 C5 C CH1 0.000 -2.104 0.777 0.849
291 H5 H H 0.000 -2.155 -0.072 1.546
291 C4 C CH1 0.000 -1.439 1.968 1.543
291 H4 H H 0.000 -1.425 2.830 0.862
291 O4 O OH1 0.000 -2.171 2.304 2.724
291 HO4 H H 0.000 -1.747 3.053 3.163
291 C3 C CH1 0.000 -0.003 1.592 1.922
291 H3 H H 0.000 -0.017 0.763 2.643
291 O3 O OH1 0.000 0.650 2.721 2.505
291 HO3 H H 0.000 1.558 2.485 2.736
291 C2 C CH1 0.000 0.750 1.160 0.660
291 H2 H H 0.000 1.765 0.835 0.930
291 O2 O OH1 0.000 0.825 2.258 -0.250
291 HO2 H H 0.000 1.296 1.983 -1.049
291 C6 C CH1 0.000 -3.518 1.165 0.415
291 H6 H H 0.000 -4.133 1.364 1.304
291 O6 O OH1 0.000 -3.462 2.339 -0.399
291 HO6 H H 0.000 -2.921 2.163 -1.181
291 C7 C CH2 0.000 -4.139 0.018 -0.388
291 H7 H H 0.000 -4.100 -0.900 0.202
291 H7A H H 0.000 -3.578 -0.121 -1.314
291 O7 O O2 0.000 -5.520 0.337 -0.699
291 C8 C C 0.000 -6.213 -0.575 -1.406
291 N1 N NH2 0.000 -7.501 -0.341 -1.729
291 HN1A H H 0.000 -8.027 -1.025 -2.261
291 HN1 H H 0.000 -7.952 0.519 -1.441
291 O8 O O 0.000 -5.679 -1.609 -1.754
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
291 C1 n/a O5 START
291 H1 C1 . .
291 O1 C1 C9 .
291 C9 O1 C10 .
291 H9 C9 . .
291 H9A C9 . .
291 C10 C9 C11 .
291 H10 C10 . .
291 C11 C10 H11 .
291 H11A C11 . .
291 H11 C11 . .
291 O5 C1 . END
291 C5 O5 C6 .
291 H5 C5 . .
291 C4 C5 C3 .
291 H4 C4 . .
291 O4 C4 HO4 .
291 HO4 O4 . .
291 C3 C4 C2 .
291 H3 C3 . .
291 O3 C3 HO3 .
291 HO3 O3 . .
291 C2 C3 O2 .
291 H2 C2 . .
291 O2 C2 HO2 .
291 HO2 O2 . .
291 C6 C5 C7 .
291 H6 C6 . .
291 O6 C6 HO6 .
291 HO6 O6 . .
291 C7 C6 O7 .
291 H7 C7 . .
291 H7A C7 . .
291 O7 C7 C8 .
291 C8 O7 O8 .
291 N1 C8 HN1 .
291 HN1A N1 . .
291 HN1 N1 . .
291 O8 C8 . .
291 C1 C2 . 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
291 O1 C1 single 1.426 0.020
291 O5 C1 single 1.426 0.020
291 C1 C2 single 1.524 0.020
291 H1 C1 single 1.099 0.020
291 O2 C2 single 1.432 0.020
291 C2 C3 single 1.524 0.020
291 H2 C2 single 1.099 0.020
291 C3 C4 single 1.524 0.020
291 O3 C3 single 1.432 0.020
291 H3 C3 single 1.099 0.020
291 C4 C5 single 1.524 0.020
291 O4 C4 single 1.432 0.020
291 H4 C4 single 1.099 0.020
291 C5 O5 single 1.426 0.020
291 C6 C5 single 1.524 0.020
291 H5 C5 single 1.099 0.020
291 C7 C6 single 1.524 0.020
291 O6 C6 single 1.432 0.020
291 H6 C6 single 1.099 0.020
291 O7 C7 single 1.426 0.020
291 H7 C7 single 1.092 0.020
291 H7A C7 single 1.092 0.020
291 C9 O1 single 1.426 0.020
291 HO2 O2 single 0.967 0.020
291 HO3 O3 single 0.967 0.020
291 HO4 O4 single 0.967 0.020
291 HO6 O6 single 0.967 0.020
291 C8 O7 single 1.454 0.020
291 O8 C8 double 1.220 0.020
291 N1 C8 single 1.332 0.020
291 HN1 N1 single 1.010 0.020
291 HN1A N1 single 1.010 0.020
291 C10 C9 single 1.510 0.020
291 H9 C9 single 1.092 0.020
291 H9A C9 single 1.092 0.020
291 C11 C10 double 1.320 0.020
291 H10 C10 single 1.077 0.020
291 H11 C11 single 1.077 0.020
291 H11A C11 single 1.077 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
291 H1 C1 O1 109.470 3.000
291 H1 C1 O5 109.470 3.000
291 O1 C1 O5 109.470 3.000
291 H1 C1 C2 108.340 3.000
291 O1 C1 C2 109.470 3.000
291 O5 C1 C2 109.470 3.000
291 C1 O1 C9 111.800 3.000
291 O1 C9 H9 109.470 3.000
291 O1 C9 H9A 109.470 3.000
291 O1 C9 C10 109.500 3.000
291 H9 C9 H9A 107.900 3.000
291 H9 C9 C10 109.470 3.000
291 H9A C9 C10 109.470 3.000
291 C9 C10 H10 120.000 3.000
291 C9 C10 C11 120.000 3.000
291 H10 C10 C11 120.000 3.000
291 C10 C11 H11A 120.000 3.000
291 C10 C11 H11 120.000 3.000
291 H11A C11 H11 120.000 3.000
291 C1 O5 C5 111.800 3.000
291 O5 C5 H5 109.470 3.000
291 O5 C5 C4 109.470 3.000
291 O5 C5 C6 109.470 3.000
291 H5 C5 C4 108.340 3.000
291 H5 C5 C6 108.340 3.000
291 C4 C5 C6 111.000 3.000
291 C5 C4 H4 108.340 3.000
291 C5 C4 O4 109.470 3.000
291 C5 C4 C3 111.000 3.000
291 H4 C4 O4 109.470 3.000
291 H4 C4 C3 108.340 3.000
291 O4 C4 C3 109.470 3.000
291 C4 O4 HO4 109.470 3.000
291 C4 C3 H3 108.340 3.000
291 C4 C3 O3 109.470 3.000
291 C4 C3 C2 111.000 3.000
291 H3 C3 O3 109.470 3.000
291 H3 C3 C2 108.340 3.000
291 O3 C3 C2 109.470 3.000
291 C3 O3 HO3 109.470 3.000
291 C3 C2 H2 108.340 3.000
291 C3 C2 O2 109.470 3.000
291 C3 C2 C1 111.000 3.000
291 H2 C2 O2 109.470 3.000
291 H2 C2 C1 108.340 3.000
291 O2 C2 C1 109.470 3.000
291 C2 O2 HO2 109.470 3.000
291 C5 C6 H6 108.340 3.000
291 C5 C6 O6 109.470 3.000
291 C5 C6 C7 111.000 3.000
291 H6 C6 O6 109.470 3.000
291 H6 C6 C7 108.340 3.000
291 O6 C6 C7 109.470 3.000
291 C6 O6 HO6 109.470 3.000
291 C6 C7 H7 109.470 3.000
291 C6 C7 H7A 109.470 3.000
291 C6 C7 O7 109.470 3.000
291 H7 C7 H7A 107.900 3.000
291 H7 C7 O7 109.470 3.000
291 H7A C7 O7 109.470 3.000
291 C7 O7 C8 120.000 3.000
291 O7 C8 N1 120.000 3.000
291 O7 C8 O8 119.000 3.000
291 N1 C8 O8 123.000 3.000
291 C8 N1 HN1A 120.000 3.000
291 C8 N1 HN1 120.000 3.000
291 HN1A N1 HN1 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
291 var_1 O5 C1 O1 C9 69.991 20.000 1
291 var_2 C1 O1 C9 C10 179.992 20.000 1
291 var_3 O1 C9 C10 C11 134.975 20.000 1
291 CONST_1 C9 C10 C11 H11 -0.023 0.000 0
291 var_4 C1 O5 C5 C6 180.000 20.000 1
291 var_5 O5 C5 C4 C3 -60.000 20.000 3
291 var_6 C5 C4 O4 HO4 179.723 20.000 1
291 var_7 C5 C4 C3 C2 60.000 20.000 3
291 var_8 C4 C3 O3 HO3 -179.503 20.000 1
291 var_9 C4 C3 C2 O2 60.000 20.000 3
291 var_10 C3 C2 C1 O5 60.000 20.000 3
291 var_11 C3 C2 O2 HO2 -179.676 20.000 1
291 var_12 O5 C5 C6 C7 55.088 20.000 3
291 var_13 C5 C6 O6 HO6 60.015 20.000 1
291 var_14 C5 C6 C7 O7 175.012 20.000 3
291 var_15 C6 C7 O7 C8 179.992 20.000 1
291 var_16 C7 O7 C8 O8 -0.005 20.000 1
291 CONST_2 O7 C8 N1 HN1 0.000 0.000 0
291 var_1 C5 O5 C1 C2 -60.000 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
291 chir_01 C1 C2 O1 O5 negativ
291 chir_02 C2 C1 C3 O2 positiv
291 chir_03 C3 C2 C4 O3 positiv
291 chir_04 C4 C3 C5 O4 negativ
291 chir_05 C5 C4 C6 O5 negativ
291 chir_06 C6 C5 C7 O6 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
291 plan-1 C8 0.020
291 plan-1 O7 0.020
291 plan-1 N1 0.020
291 plan-1 O8 0.020
291 plan-1 HN1A 0.020
291 plan-1 HN1 0.020
291 plan-2 N1 0.020
291 plan-2 C8 0.020
291 plan-2 HN1 0.020
291 plan-2 HN1A 0.020
291 plan-3 C10 0.020
291 plan-3 C9 0.020
291 plan-3 C11 0.020
291 plan-3 H10 0.020
291 plan-3 H11 0.020
291 plan-3 H11A 0.020
# ------------------------------------------------------
|
