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
|
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
GU6 GU6 '2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOP' pyranose 33 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GU6
#
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
GU6 C1 C CH1 0.000 0.000 0.000 0.000
GU6 H1 H H 0.000 0.757 -0.796 -0.015
GU6 O1 O OH1 0.000 0.630 1.252 0.265
GU6 HO1 H H 0.000 0.880 1.669 -0.570
GU6 O5 O O2 0.000 -0.966 -0.280 1.011
GU6 C5 C CH1 0.000 -1.618 -1.536 0.816
GU6 H5 H H 0.000 -0.862 -2.332 0.774
GU6 C6 C CH2 0.000 -2.530 -1.771 2.015
GU6 H61 H H 0.000 -3.043 -2.729 1.909
GU6 H62 H H 0.000 -3.268 -0.970 2.084
GU6 O6 O O2 0.000 -1.737 -1.787 3.188
GU6 S6 S ST 0.000 -2.447 -2.023 4.651
GU6 O20 O OS 0.000 -3.069 -3.341 4.523
GU6 O21 O OS -1.000 -1.340 -1.976 5.605
GU6 O19 O OS 0.000 -3.402 -0.923 4.775
GU6 C4 C CH1 0.000 -2.404 -1.517 -0.499
GU6 H4 H H 0.000 -3.209 -0.773 -0.426
GU6 O4 O OH1 0.000 -2.976 -2.804 -0.723
GU6 HO4 H H 0.000 -3.902 -2.796 -0.446
GU6 C3 C CH1 0.000 -1.493 -1.158 -1.673
GU6 H3 H H 0.000 -0.814 -1.998 -1.877
GU6 O3 O O2 0.000 -2.309 -0.920 -2.821
GU6 S3 S ST 0.000 -1.602 -0.512 -4.241
GU6 O16 O OS 0.000 -0.871 0.721 -3.946
GU6 O18 O OS 0.000 -0.745 -1.660 -4.530
GU6 O17 O OS -1.000 -2.717 -0.347 -5.173
GU6 C2 C CH1 0.000 -0.672 0.093 -1.370
GU6 H2 H H 0.000 0.098 0.217 -2.144
GU6 O2 O O2 0.000 -1.548 1.220 -1.395
GU6 S2 S ST 0.000 -0.946 2.715 -1.102
GU6 O14 O OS 0.000 0.043 2.893 -2.164
GU6 O15 O OS -1.000 -2.101 3.605 -1.207
GU6 O13 O OS 0.000 -0.370 2.623 0.239
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
GU6 C1 n/a O5 START
GU6 H1 C1 . .
GU6 O1 C1 HO1 .
GU6 HO1 O1 . .
GU6 O5 C1 . END
GU6 C5 O5 C4 .
GU6 H5 C5 . .
GU6 C6 C5 O6 .
GU6 H61 C6 . .
GU6 H62 C6 . .
GU6 O6 C6 S6 .
GU6 S6 O6 O19 .
GU6 O20 S6 . .
GU6 O21 S6 . .
GU6 O19 S6 . .
GU6 C4 C5 C3 .
GU6 H4 C4 . .
GU6 O4 C4 HO4 .
GU6 HO4 O4 . .
GU6 C3 C4 C2 .
GU6 H3 C3 . .
GU6 O3 C3 S3 .
GU6 S3 O3 O17 .
GU6 O16 S3 . .
GU6 O18 S3 . .
GU6 O17 S3 . .
GU6 C2 C3 O2 .
GU6 H2 C2 . .
GU6 O2 C2 S2 .
GU6 S2 O2 O13 .
GU6 O14 S2 . .
GU6 O15 S2 . .
GU6 O13 S2 . .
GU6 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
GU6 O1 C1 single 1.432 0.020
GU6 HO1 O1 single 0.967 0.020
GU6 C1 C2 single 1.524 0.020
GU6 O5 C1 single 1.426 0.020
GU6 H1 C1 single 1.099 0.020
GU6 O2 C2 single 1.426 0.020
GU6 C2 C3 single 1.524 0.020
GU6 H2 C2 single 1.099 0.020
GU6 S2 O2 single 1.535 0.020
GU6 O14 S2 deloc 1.480 0.020
GU6 O15 S2 deloc 1.480 0.020
GU6 O13 S2 deloc 1.480 0.020
GU6 O3 C3 single 1.426 0.020
GU6 C3 C4 single 1.524 0.020
GU6 H3 C3 single 1.099 0.020
GU6 S3 O3 single 1.535 0.020
GU6 O17 S3 deloc 1.480 0.020
GU6 O18 S3 deloc 1.480 0.020
GU6 O16 S3 deloc 1.480 0.020
GU6 C5 O5 single 1.426 0.020
GU6 C6 C5 single 1.524 0.020
GU6 C4 C5 single 1.524 0.020
GU6 H5 C5 single 1.099 0.020
GU6 O6 C6 single 1.426 0.020
GU6 H61 C6 single 1.092 0.020
GU6 H62 C6 single 1.092 0.020
GU6 S6 O6 single 1.535 0.020
GU6 O20 S6 deloc 1.480 0.020
GU6 O21 S6 deloc 1.480 0.020
GU6 O19 S6 deloc 1.480 0.020
GU6 O4 C4 single 1.432 0.020
GU6 H4 C4 single 1.099 0.020
GU6 HO4 O4 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
GU6 H1 C1 O1 109.470 3.000
GU6 H1 C1 O5 109.470 3.000
GU6 O1 C1 O5 109.470 3.000
GU6 H1 C1 C2 108.340 3.000
GU6 O1 C1 C2 109.470 3.000
GU6 O5 C1 C2 109.470 3.000
GU6 C1 O1 HO1 109.470 3.000
GU6 C1 O5 C5 111.800 3.000
GU6 O5 C5 H5 109.470 3.000
GU6 O5 C5 C6 109.470 3.000
GU6 O5 C5 C4 109.470 3.000
GU6 H5 C5 C6 108.340 3.000
GU6 H5 C5 C4 108.340 3.000
GU6 C6 C5 C4 111.000 3.000
GU6 C5 C6 H61 109.470 3.000
GU6 C5 C6 H62 109.470 3.000
GU6 C5 C6 O6 109.470 3.000
GU6 H61 C6 H62 107.900 3.000
GU6 H61 C6 O6 109.470 3.000
GU6 H62 C6 O6 109.470 3.000
GU6 C6 O6 S6 120.000 3.000
GU6 O6 S6 O20 109.500 3.000
GU6 O6 S6 O21 109.500 3.000
GU6 O6 S6 O19 109.500 3.000
GU6 O20 S6 O21 109.500 3.000
GU6 O20 S6 O19 109.500 3.000
GU6 O21 S6 O19 109.500 3.000
GU6 C5 C4 H4 108.340 3.000
GU6 C5 C4 O4 109.470 3.000
GU6 C5 C4 C3 111.000 3.000
GU6 H4 C4 O4 109.470 3.000
GU6 H4 C4 C3 108.340 3.000
GU6 O4 C4 C3 109.470 3.000
GU6 C4 O4 HO4 109.470 3.000
GU6 C4 C3 H3 108.340 3.000
GU6 C4 C3 O3 109.470 3.000
GU6 C4 C3 C2 111.000 3.000
GU6 H3 C3 O3 109.470 3.000
GU6 H3 C3 C2 108.340 3.000
GU6 O3 C3 C2 109.470 3.000
GU6 C3 O3 S3 120.000 3.000
GU6 O3 S3 O16 109.500 3.000
GU6 O3 S3 O18 109.500 3.000
GU6 O3 S3 O17 109.500 3.000
GU6 O16 S3 O18 109.500 3.000
GU6 O16 S3 O17 109.500 3.000
GU6 O18 S3 O17 109.500 3.000
GU6 C3 C2 H2 108.340 3.000
GU6 C3 C2 O2 109.470 3.000
GU6 C3 C2 C1 111.000 3.000
GU6 H2 C2 O2 109.470 3.000
GU6 H2 C2 C1 108.340 3.000
GU6 O2 C2 C1 109.470 3.000
GU6 C2 O2 S2 120.000 3.000
GU6 O2 S2 O14 109.500 3.000
GU6 O2 S2 O15 109.500 3.000
GU6 O2 S2 O13 109.500 3.000
GU6 O14 S2 O15 109.500 3.000
GU6 O14 S2 O13 109.500 3.000
GU6 O15 S2 O13 109.500 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
GU6 var_1 O5 C1 O1 HO1 -148.902 20.000 1
GU6 var_2 C1 O5 C5 C4 -60.000 20.000 1
GU6 var_3 O5 C5 C6 O6 -59.758 20.000 3
GU6 var_4 C5 C6 O6 S6 -179.980 20.000 1
GU6 var_5 C6 O6 S6 O19 -59.429 20.000 1
GU6 var_6 O5 C5 C4 C3 60.000 20.000 3
GU6 var_7 C5 C4 O4 HO4 98.753 20.000 1
GU6 var_8 C5 C4 C3 C2 -60.000 20.000 3
GU6 var_9 C4 C3 O3 S3 179.993 20.000 1
GU6 var_10 C3 O3 S3 O17 -179.934 20.000 1
GU6 var_11 C4 C3 C2 O2 -60.000 20.000 3
GU6 var_12 C3 C2 C1 O5 -60.000 20.000 3
GU6 var_13 C3 C2 O2 S2 179.983 20.000 1
GU6 var_14 C2 O2 S2 O13 -59.263 20.000 1
GU6 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
GU6 chir_01 C1 O1 C2 O5 positiv
GU6 chir_02 C2 C1 O2 C3 positiv
GU6 chir_03 S2 O2 O14 O15 negativ
GU6 chir_04 C3 C2 O3 C4 positiv
GU6 chir_05 S3 O3 O17 O18 positiv
GU6 chir_06 C5 O5 C6 C4 negativ
GU6 chir_07 S6 O6 O20 O21 negativ
GU6 chir_08 C4 C3 C5 O4 positiv
# ------------------------------------------------------
|
