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
|
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
DRI DRI '4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOS' pyranose 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRI
#
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
DRI C1 C CH1 0.000 0.000 0.000 0.000
DRI H1 H H 0.000 0.170 1.082 0.086
DRI O1 O OH1 0.000 1.091 -0.598 -0.702
DRI HO1 H H 0.000 1.913 -0.436 -0.218
DRI O5 O O2 0.000 -0.095 -0.570 1.303
DRI C5 C CH1 0.000 -1.072 0.174 2.029
DRI H5 H H 0.000 -0.830 1.244 1.977
DRI C6 C CH3 0.000 -1.070 -0.278 3.491
DRI H63 H H 0.000 -1.791 0.277 4.034
DRI H62 H H 0.000 -1.306 -1.309 3.544
DRI H61 H H 0.000 -0.111 -0.114 3.911
DRI C4 C CH1 0.000 -2.458 -0.063 1.424
DRI H4 H H 0.000 -2.693 -1.136 1.455
DRI O4 O O2 0.000 -3.435 0.663 2.171
DRI CME C CH3 0.000 -4.656 -0.073 2.079
DRI H43 H H 0.000 -4.944 -0.155 1.063
DRI H42 H H 0.000 -4.517 -1.041 2.485
DRI H41 H H 0.000 -5.414 0.431 2.621
DRI C3 C CH1 0.000 -2.459 0.420 -0.029
DRI H3 H H 0.000 -2.330 1.511 -0.054
DRI C2 C CH2 0.000 -1.298 -0.250 -0.771
DRI H22 H H 0.000 -1.213 0.170 -1.775
DRI H21 H H 0.000 -1.479 -1.325 -0.841
DRI O3 O OH1 0.000 -3.694 0.071 -0.656
DRI HO3 H H 0.000 -3.644 0.385 -1.569
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
DRI C1 n/a O5 START
DRI H1 C1 . .
DRI O1 C1 HO1 .
DRI HO1 O1 . .
DRI O5 C1 . END
DRI C5 O5 C4 .
DRI H5 C5 . .
DRI C6 C5 H61 .
DRI H63 C6 . .
DRI H62 C6 . .
DRI H61 C6 . .
DRI C4 C5 C3 .
DRI H4 C4 . .
DRI O4 C4 CME .
DRI CME O4 H41 .
DRI H43 CME . .
DRI H42 CME . .
DRI H41 CME . .
DRI C3 C4 O3 .
DRI H3 C3 . .
DRI C2 C3 H21 .
DRI H22 C2 . .
DRI H21 C2 . .
DRI O3 C3 . .
DRI HO3 O3 . .
DRI 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
DRI O1 C1 single 1.432 0.020
DRI HO1 O1 single 0.967 0.020
DRI C1 C2 single 1.524 0.020
DRI O5 C1 single 1.426 0.020
DRI H1 C1 single 1.099 0.020
DRI C4 C5 single 1.524 0.020
DRI C5 O5 single 1.426 0.020
DRI C6 C5 single 1.524 0.020
DRI H5 C5 single 1.099 0.020
DRI C2 C3 single 1.524 0.020
DRI H21 C2 single 1.092 0.020
DRI H22 C2 single 1.092 0.020
DRI O3 C3 single 1.432 0.020
DRI C3 C4 single 1.524 0.020
DRI H3 C3 single 1.099 0.020
DRI HO3 O3 single 0.967 0.020
DRI O4 C4 single 1.426 0.020
DRI H4 C4 single 1.099 0.020
DRI CME O4 single 1.426 0.020
DRI H41 CME single 1.059 0.020
DRI H42 CME single 1.059 0.020
DRI H43 CME single 1.059 0.020
DRI H61 C6 single 1.059 0.020
DRI H62 C6 single 1.059 0.020
DRI H63 C6 single 1.059 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
DRI H1 C1 O1 109.470 3.000
DRI H1 C1 O5 109.470 3.000
DRI O1 C1 O5 109.470 3.000
DRI H1 C1 C2 108.340 3.000
DRI O1 C1 C2 109.470 3.000
DRI O5 C1 C2 109.470 3.000
DRI C1 O1 HO1 109.470 3.000
DRI C1 O5 C5 111.800 3.000
DRI O5 C5 H5 109.470 3.000
DRI O5 C5 C6 109.470 3.000
DRI O5 C5 C4 109.470 3.000
DRI H5 C5 C6 108.340 3.000
DRI H5 C5 C4 108.340 3.000
DRI C6 C5 C4 111.000 3.000
DRI C5 C6 H63 109.470 3.000
DRI C5 C6 H62 109.470 3.000
DRI C5 C6 H61 109.470 3.000
DRI H63 C6 H62 109.470 3.000
DRI H63 C6 H61 109.470 3.000
DRI H62 C6 H61 109.470 3.000
DRI C5 C4 H4 108.340 3.000
DRI C5 C4 O4 109.470 3.000
DRI C5 C4 C3 111.000 3.000
DRI H4 C4 O4 109.470 3.000
DRI H4 C4 C3 108.340 3.000
DRI O4 C4 C3 109.470 3.000
DRI C4 O4 CME 111.800 3.000
DRI O4 CME H43 109.470 3.000
DRI O4 CME H42 109.470 3.000
DRI O4 CME H41 109.470 3.000
DRI H43 CME H42 109.470 3.000
DRI H43 CME H41 109.470 3.000
DRI H42 CME H41 109.470 3.000
DRI C4 C3 H3 108.340 3.000
DRI C4 C3 C2 111.000 3.000
DRI C4 C3 O3 109.470 3.000
DRI H3 C3 C2 108.340 3.000
DRI H3 C3 O3 109.470 3.000
DRI C2 C3 O3 109.470 3.000
DRI C3 C2 H22 109.470 3.000
DRI C3 C2 H21 109.470 3.000
DRI C3 C2 C1 111.000 3.000
DRI H22 C2 H21 107.900 3.000
DRI H22 C2 C1 109.470 3.000
DRI H21 C2 C1 109.470 3.000
DRI C3 O3 HO3 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
DRI var_1 O5 C1 O1 HO1 -59.984 20.000 1
DRI var_2 C1 O5 C5 C4 60.000 20.000 1
DRI var_3 O5 C5 C6 H61 59.645 20.000 3
DRI var_4 O5 C5 C4 C3 -60.000 20.000 3
DRI var_5 C5 C4 O4 CME -150.134 20.000 1
DRI var_6 C4 O4 CME H41 -179.966 20.000 1
DRI var_7 C5 C4 C3 O3 180.000 20.000 3
DRI var_8 C4 C3 C2 C1 -60.000 20.000 3
DRI var_9 C3 C2 C1 O5 60.000 20.000 3
DRI var_1 C5 O5 C1 C2 0.000 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
DRI chir_01 C1 O1 C2 O5 negativ
DRI chir_02 C5 C4 O5 C6 positiv
DRI chir_03 C3 C2 O3 C4 negativ
DRI chir_04 C4 C5 C3 O4 positiv
# ------------------------------------------------------
|
