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
|
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
AHQ AHQ '"(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,' non-polymer 35 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHQ
#
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
AHQ O9A O OC -0.500 0.000 0.000 0.000
AHQ C9X C C 0.000 -0.825 0.937 -0.084
AHQ O9B O OC -0.500 -0.829 1.846 0.775
AHQ C9 C CH1 0.000 -1.814 0.967 -1.220
AHQ H9 H H 0.000 -1.679 0.072 -1.842
AHQ C9A C CR6 0.000 -3.217 0.979 -0.663
AHQ C1A C CR6 0.000 -3.505 0.104 0.388
AHQ N1 N NH1 0.000 -2.664 -0.805 1.047
AHQ HN1 H H 0.000 -1.654 -0.795 1.038
AHQ C2 C CH1 0.000 -3.519 -1.781 1.757
AHQ H2 H H 0.000 -3.053 -2.093 2.702
AHQ C2X C C 0.000 -3.808 -2.974 0.884
AHQ O2A O OC -0.500 -3.554 -2.928 -0.340
AHQ O2B O OC -0.500 -4.301 -4.010 1.383
AHQ C3 C CH2 0.000 -4.808 -0.970 2.023
AHQ H3A H H 0.000 -4.798 -0.470 2.994
AHQ H3 H H 0.000 -5.712 -1.577 1.937
AHQ C3A C CR6 0.000 -4.787 0.067 0.918
AHQ C4 C CR6 0.000 -5.776 0.896 0.416
AHQ O4 O OH1 0.000 -7.030 0.854 0.940
AHQ HO4 H H 0.000 -7.558 0.202 0.460
AHQ C8 C CH2 0.000 -1.587 2.213 -2.074
AHQ H8 H H 0.000 -0.676 2.101 -2.665
AHQ H8A H H 0.000 -1.499 3.095 -1.435
AHQ C7 C CH1 0.000 -2.790 2.378 -3.011
AHQ H7 H H 0.000 -2.968 1.439 -3.553
AHQ C7X C C 0.000 -2.518 3.488 -3.994
AHQ O7A O OC -0.500 -2.990 4.629 -3.798
AHQ O7B O OC -0.500 -1.818 3.266 -5.008
AHQ N6 N NH1 0.000 -3.968 2.714 -2.207
AHQ HN6 H H 0.000 -4.553 3.517 -2.386
AHQ C6A C CR6 0.000 -4.199 1.808 -1.169
AHQ C5 C CR6 0.000 -5.486 1.768 -0.623
AHQ O5 O OH1 0.000 -6.459 2.584 -1.116
AHQ HO5 H H 0.000 -6.457 3.419 -0.628
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
AHQ O9A n/a C9X START
AHQ C9X O9A C9 .
AHQ O9B C9X . .
AHQ C9 C9X C8 .
AHQ H9 C9 . .
AHQ C9A C9 C1A .
AHQ C1A C9A C3A .
AHQ N1 C1A C2 .
AHQ HN1 N1 . .
AHQ C2 N1 C3 .
AHQ H2 C2 . .
AHQ C2X C2 O2B .
AHQ O2A C2X . .
AHQ O2B C2X . .
AHQ C3 C2 H3 .
AHQ H3A C3 . .
AHQ H3 C3 . .
AHQ C3A C1A C4 .
AHQ C4 C3A O4 .
AHQ O4 C4 HO4 .
AHQ HO4 O4 . .
AHQ C8 C9 C7 .
AHQ H8 C8 . .
AHQ H8A C8 . .
AHQ C7 C8 N6 .
AHQ H7 C7 . .
AHQ C7X C7 O7B .
AHQ O7A C7X . .
AHQ O7B C7X . .
AHQ N6 C7 C6A .
AHQ HN6 N6 . .
AHQ C6A N6 C5 .
AHQ C5 C6A O5 .
AHQ O5 C5 HO5 .
AHQ HO5 O5 . END
AHQ C5 C4 . ADD
AHQ C3A C3 . ADD
AHQ C9A C6A . 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
AHQ O5 C5 single 1.362 0.020
AHQ C5 C4 double 1.487 0.020
AHQ C5 C6A single 1.487 0.020
AHQ O4 C4 single 1.362 0.020
AHQ C4 C3A single 1.487 0.020
AHQ C3A C3 single 1.511 0.020
AHQ C3A C1A double 1.487 0.020
AHQ C3 C2 single 1.524 0.020
AHQ C2X C2 single 1.500 0.020
AHQ C2 N1 single 1.450 0.020
AHQ O2B C2X deloc 1.250 0.020
AHQ O2A C2X deloc 1.250 0.020
AHQ N1 C1A single 1.350 0.020
AHQ C1A C9A single 1.487 0.020
AHQ C9A C6A double 1.487 0.020
AHQ C9A C9 single 1.480 0.020
AHQ C6A N6 single 1.350 0.020
AHQ N6 C7 single 1.450 0.020
AHQ C7X C7 single 1.500 0.020
AHQ C7 C8 single 1.524 0.020
AHQ O7B C7X deloc 1.250 0.020
AHQ O7A C7X deloc 1.250 0.020
AHQ C8 C9 single 1.524 0.020
AHQ C9 C9X single 1.500 0.020
AHQ O9B C9X deloc 1.250 0.020
AHQ C9X O9A deloc 1.250 0.020
AHQ HO5 O5 single 0.967 0.020
AHQ HO4 O4 single 0.967 0.020
AHQ H3 C3 single 1.092 0.020
AHQ H3A C3 single 1.092 0.020
AHQ H2 C2 single 1.099 0.020
AHQ HN1 N1 single 1.010 0.020
AHQ HN6 N6 single 1.010 0.020
AHQ H7 C7 single 1.099 0.020
AHQ H8 C8 single 1.092 0.020
AHQ H8A C8 single 1.092 0.020
AHQ H9 C9 single 1.099 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
AHQ O9A C9X O9B 123.000 3.000
AHQ O9A C9X C9 118.500 3.000
AHQ O9B C9X C9 118.500 3.000
AHQ C9X C9 H9 108.810 3.000
AHQ C9X C9 C9A 109.500 3.000
AHQ C9X C9 C8 109.470 3.000
AHQ H9 C9 C9A 109.470 3.000
AHQ H9 C9 C8 108.340 3.000
AHQ C9A C9 C8 109.470 3.000
AHQ C9 C9A C1A 120.000 3.000
AHQ C9 C9A C6A 120.000 3.000
AHQ C1A C9A C6A 120.000 3.000
AHQ C9A C1A N1 120.000 3.000
AHQ C9A C1A C3A 120.000 3.000
AHQ N1 C1A C3A 120.000 3.000
AHQ C1A N1 HN1 120.000 3.000
AHQ C1A N1 C2 120.000 3.000
AHQ HN1 N1 C2 118.500 3.000
AHQ N1 C2 H2 108.550 3.000
AHQ N1 C2 C2X 111.600 3.000
AHQ N1 C2 C3 110.000 3.000
AHQ H2 C2 C2X 108.810 3.000
AHQ H2 C2 C3 108.340 3.000
AHQ C2X C2 C3 109.470 3.000
AHQ C2 C2X O2A 118.500 3.000
AHQ C2 C2X O2B 118.500 3.000
AHQ O2A C2X O2B 123.000 3.000
AHQ C2 C3 H3A 109.470 3.000
AHQ C2 C3 H3 109.470 3.000
AHQ C2 C3 C3A 109.470 3.000
AHQ H3A C3 H3 107.900 3.000
AHQ H3A C3 C3A 109.470 3.000
AHQ H3 C3 C3A 109.470 3.000
AHQ C1A C3A C4 120.000 3.000
AHQ C1A C3A C3 120.000 3.000
AHQ C4 C3A C3 120.000 3.000
AHQ C3A C4 O4 120.000 3.000
AHQ C3A C4 C5 120.000 3.000
AHQ O4 C4 C5 120.000 3.000
AHQ C4 O4 HO4 109.470 3.000
AHQ C9 C8 H8 109.470 3.000
AHQ C9 C8 H8A 109.470 3.000
AHQ C9 C8 C7 111.000 3.000
AHQ H8 C8 H8A 107.900 3.000
AHQ H8 C8 C7 109.470 3.000
AHQ H8A C8 C7 109.470 3.000
AHQ C8 C7 H7 108.340 3.000
AHQ C8 C7 C7X 109.470 3.000
AHQ C8 C7 N6 110.000 3.000
AHQ H7 C7 C7X 108.810 3.000
AHQ H7 C7 N6 108.550 3.000
AHQ C7X C7 N6 111.600 3.000
AHQ C7 C7X O7A 118.500 3.000
AHQ C7 C7X O7B 118.500 3.000
AHQ O7A C7X O7B 123.000 3.000
AHQ C7 N6 HN6 118.500 3.000
AHQ C7 N6 C6A 120.000 3.000
AHQ HN6 N6 C6A 120.000 3.000
AHQ N6 C6A C5 120.000 3.000
AHQ N6 C6A C9A 120.000 3.000
AHQ C5 C6A C9A 120.000 3.000
AHQ C6A C5 O5 120.000 3.000
AHQ C6A C5 C4 120.000 3.000
AHQ O5 C5 C4 120.000 3.000
AHQ C5 O5 HO5 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
AHQ var_1 O9A C9X C9 C8 -117.846 20.000 3
AHQ var_2 C9X C9 C9A C1A -30.000 20.000 1
AHQ CONST_1 C9 C9A C6A N6 0.000 0.000 0
AHQ CONST_2 C9 C9A C1A C3A 180.000 0.000 0
AHQ var_3 C9A C1A N1 C2 -150.000 20.000 1
AHQ var_4 C1A N1 C2 C3 -30.000 20.000 3
AHQ var_5 N1 C2 C2X O2B 166.783 20.000 3
AHQ var_6 N1 C2 C3 C3A 30.000 20.000 3
AHQ CONST_3 C9A C1A C3A C4 0.000 0.000 0
AHQ var_7 C1A C3A C3 C2 -30.000 20.000 2
AHQ CONST_4 C1A C3A C4 O4 180.000 0.000 0
AHQ var_8 C3A C4 O4 HO4 -89.972 20.000 1
AHQ var_9 C9X C9 C8 C7 180.000 20.000 3
AHQ var_10 C9 C8 C7 N6 60.000 20.000 3
AHQ var_11 C8 C7 C7X O7B 80.811 20.000 3
AHQ var_12 C8 C7 N6 C6A -60.000 20.000 3
AHQ var_13 C7 N6 C6A C5 -150.000 20.000 1
AHQ CONST_5 N6 C6A C5 O5 0.000 0.000 0
AHQ CONST_6 C6A C5 C4 C3A 0.000 0.000 0
AHQ var_14 C6A C5 O5 HO5 -90.260 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
AHQ chir_01 C2 C3 C2X N1 negativ
AHQ chir_02 C7 N6 C7X C8 negativ
AHQ chir_03 C9 C9A C8 C9X 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
AHQ plan-1 C5 0.020
AHQ plan-1 O5 0.020
AHQ plan-1 C4 0.020
AHQ plan-1 C6A 0.020
AHQ plan-1 C3A 0.020
AHQ plan-1 C1A 0.020
AHQ plan-1 C9A 0.020
AHQ plan-1 O4 0.020
AHQ plan-1 C3 0.020
AHQ plan-1 N1 0.020
AHQ plan-1 C9 0.020
AHQ plan-1 N6 0.020
AHQ plan-1 HN1 0.020
AHQ plan-1 HN6 0.020
AHQ plan-2 C2X 0.020
AHQ plan-2 C2 0.020
AHQ plan-2 O2B 0.020
AHQ plan-2 O2A 0.020
AHQ plan-3 N1 0.020
AHQ plan-3 C2 0.020
AHQ plan-3 C1A 0.020
AHQ plan-3 HN1 0.020
AHQ plan-4 N6 0.020
AHQ plan-4 C6A 0.020
AHQ plan-4 C7 0.020
AHQ plan-4 HN6 0.020
AHQ plan-5 C7X 0.020
AHQ plan-5 C7 0.020
AHQ plan-5 O7B 0.020
AHQ plan-5 O7A 0.020
AHQ plan-6 C9X 0.020
AHQ plan-6 C9 0.020
AHQ plan-6 O9B 0.020
AHQ plan-6 O9A 0.020
# ------------------------------------------------------
|
