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
|
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
2C2 2C2 '(2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXY' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2C2
#
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
2C2 O11 O OC -0.500 0.000 0.000 0.000
2C2 C10 C C 0.000 -1.019 -0.176 -0.704
2C2 O10 O OC -0.500 -1.400 0.610 -1.600
2C2 C9 C CT 0.000 -1.952 -1.343 -0.592
2C2 O8 O OH1 0.000 -1.388 -2.181 0.409
2C2 HO8 H H 0.000 -1.477 -1.755 1.272
2C2 C8 C C1 0.000 -1.931 -2.024 -1.929
2C2 H8 H H 0.000 -1.002 -2.435 -2.285
2C2 C7 C C1 0.000 -3.019 -2.141 -2.694
2C2 H7 H H 0.000 -2.973 -2.632 -3.652
2C2 C1 C CR6 0.000 -4.268 -1.589 -2.196
2C2 C6 C CR16 0.000 -5.445 -1.689 -2.949
2C2 H6 H H 0.000 -5.428 -2.183 -3.913
2C2 C5 C CR16 0.000 -6.638 -1.156 -2.460
2C2 H5 H H 0.000 -7.546 -1.235 -3.046
2C2 C4 C CR16 0.000 -6.664 -0.520 -1.221
2C2 H4 H H 0.000 -7.591 -0.107 -0.843
2C2 C3 C CR16 0.000 -5.495 -0.417 -0.467
2C2 H3 H H 0.000 -5.514 0.078 0.497
2C2 C2 C CR6 0.000 -4.299 -0.951 -0.954
2C2 O2 O O2 0.000 -3.201 -0.803 -0.153
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
2C2 O11 n/a C10 START
2C2 C10 O11 C9 .
2C2 O10 C10 . .
2C2 C9 C10 C8 .
2C2 O8 C9 HO8 .
2C2 HO8 O8 . .
2C2 C8 C9 C7 .
2C2 H8 C8 . .
2C2 C7 C8 C1 .
2C2 H7 C7 . .
2C2 C1 C7 C6 .
2C2 C6 C1 C5 .
2C2 H6 C6 . .
2C2 C5 C6 C4 .
2C2 H5 C5 . .
2C2 C4 C5 C3 .
2C2 H4 C4 . .
2C2 C3 C4 C2 .
2C2 H3 C3 . .
2C2 C2 C3 O2 .
2C2 O2 C2 . END
2C2 C9 O2 . ADD
2C2 C2 C1 . 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
2C2 O10 C10 deloc 1.250 0.020
2C2 C10 O11 deloc 1.250 0.020
2C2 C9 C10 single 1.507 0.020
2C2 O8 C9 single 1.432 0.020
2C2 C9 O2 single 1.426 0.020
2C2 C8 C9 single 1.510 0.020
2C2 HO8 O8 single 0.967 0.020
2C2 O2 C2 single 1.370 0.020
2C2 C2 C3 double 1.390 0.020
2C2 C2 C1 single 1.487 0.020
2C2 C1 C7 single 1.480 0.020
2C2 C6 C1 double 1.390 0.020
2C2 C7 C8 double 1.330 0.020
2C2 H7 C7 single 1.077 0.020
2C2 H8 C8 single 1.077 0.020
2C2 C3 C4 single 1.390 0.020
2C2 H3 C3 single 1.083 0.020
2C2 C4 C5 double 1.390 0.020
2C2 H4 C4 single 1.083 0.020
2C2 C5 C6 single 1.390 0.020
2C2 H5 C5 single 1.083 0.020
2C2 H6 C6 single 1.083 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
2C2 O11 C10 O10 123.000 3.000
2C2 O11 C10 C9 118.500 3.000
2C2 O10 C10 C9 118.500 3.000
2C2 C10 C9 O8 109.470 3.000
2C2 C10 C9 C8 109.500 3.000
2C2 C10 C9 O2 109.470 3.000
2C2 O8 C9 C8 109.470 3.000
2C2 O8 C9 O2 109.470 3.000
2C2 C8 C9 O2 109.470 3.000
2C2 C9 O8 HO8 109.470 3.000
2C2 C9 C8 H8 120.000 3.000
2C2 C9 C8 C7 120.000 3.000
2C2 H8 C8 C7 120.000 3.000
2C2 C8 C7 H7 120.000 3.000
2C2 C8 C7 C1 120.000 3.000
2C2 H7 C7 C1 120.000 3.000
2C2 C7 C1 C6 120.000 3.000
2C2 C7 C1 C2 120.000 3.000
2C2 C6 C1 C2 120.000 3.000
2C2 C1 C6 H6 120.000 3.000
2C2 C1 C6 C5 120.000 3.000
2C2 H6 C6 C5 120.000 3.000
2C2 C6 C5 H5 120.000 3.000
2C2 C6 C5 C4 120.000 3.000
2C2 H5 C5 C4 120.000 3.000
2C2 C5 C4 H4 120.000 3.000
2C2 C5 C4 C3 120.000 3.000
2C2 H4 C4 C3 120.000 3.000
2C2 C4 C3 H3 120.000 3.000
2C2 C4 C3 C2 120.000 3.000
2C2 H3 C3 C2 120.000 3.000
2C2 C3 C2 O2 120.000 3.000
2C2 C3 C2 C1 120.000 3.000
2C2 O2 C2 C1 120.000 3.000
2C2 C2 O2 C9 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
2C2 var_1 O11 C10 C9 C8 -120.043 20.000 1
2C2 var_2 C10 C9 O2 C2 120.000 20.000 1
2C2 var_3 C10 C9 O8 HO8 70.232 20.000 1
2C2 var_4 C10 C9 C8 C7 -120.000 20.000 1
2C2 var_5 C9 C8 C7 C1 0.000 20.000 1
2C2 var_6 C8 C7 C1 C6 180.000 20.000 1
2C2 CONST_1 C7 C1 C6 C5 180.000 0.000 0
2C2 CONST_2 C1 C6 C5 C4 0.000 0.000 0
2C2 CONST_3 C6 C5 C4 C3 0.000 0.000 0
2C2 CONST_4 C5 C4 C3 C2 0.000 0.000 0
2C2 CONST_5 C4 C3 C2 O2 180.000 0.000 0
2C2 CONST_6 C3 C2 C1 C7 180.000 0.000 0
2C2 var_7 C3 C2 O2 C9 180.000 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
2C2 chir_01 C9 C10 O8 O2 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
2C2 plan-1 C10 0.020
2C2 plan-1 O10 0.020
2C2 plan-1 O11 0.020
2C2 plan-1 C9 0.020
2C2 plan-2 C2 0.020
2C2 plan-2 O2 0.020
2C2 plan-2 C1 0.020
2C2 plan-2 C3 0.020
2C2 plan-2 C4 0.020
2C2 plan-2 C5 0.020
2C2 plan-2 C6 0.020
2C2 plan-2 C7 0.020
2C2 plan-2 H3 0.020
2C2 plan-2 H4 0.020
2C2 plan-2 H5 0.020
2C2 plan-2 H6 0.020
2C2 plan-2 H7 0.020
2C2 plan-3 C7 0.020
2C2 plan-3 C1 0.020
2C2 plan-3 C8 0.020
2C2 plan-3 H7 0.020
2C2 plan-3 H8 0.020
2C2 plan-4 C8 0.020
2C2 plan-4 C9 0.020
2C2 plan-4 C7 0.020
2C2 plan-4 H8 0.020
2C2 plan-4 H7 0.020
# ------------------------------------------------------
|
