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
|
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
3CE 3CE '3-chlorobenzene-1,2-diol ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CE
#
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
3CE CL1 CL CL 0.000 0.000 0.000 0.000
3CE C3 C CR6 0.000 -1.710 0.298 0.005
3CE C2 C CR6 0.000 -2.600 -0.766 0.015
3CE O2 O OH1 0.000 -2.135 -2.044 0.019
3CE HO2 H H 0.000 -2.027 -2.350 -0.892
3CE C4 C CR16 0.000 -2.186 1.597 0.002
3CE H4 H H 0.000 -1.490 2.427 -0.005
3CE C5 C CR16 0.000 -3.547 1.838 0.007
3CE H5 H H 0.000 -3.915 2.856 0.004
3CE C6 C CR16 0.000 -4.439 0.782 0.015
3CE H6 H H 0.000 -5.505 0.973 0.018
3CE C1 C CR6 0.000 -3.969 -0.522 0.020
3CE O1 O OH1 0.000 -4.846 -1.562 0.023
3CE HO1 H H 0.000 -5.050 -1.808 0.936
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
3CE CL1 n/a C3 START
3CE C3 CL1 C4 .
3CE C2 C3 O2 .
3CE O2 C2 HO2 .
3CE HO2 O2 . .
3CE C4 C3 C5 .
3CE H4 C4 . .
3CE C5 C4 C6 .
3CE H5 C5 . .
3CE C6 C5 C1 .
3CE H6 C6 . .
3CE C1 C6 O1 .
3CE O1 C1 HO1 .
3CE HO1 O1 . END
3CE 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
3CE O1 C1 single 1.362 0.020
3CE C1 C2 double 1.487 0.020
3CE C1 C6 single 1.390 0.020
3CE HO1 O1 single 0.967 0.020
3CE C3 CL1 single 1.795 0.020
3CE O2 C2 single 1.362 0.020
3CE C2 C3 single 1.487 0.020
3CE HO2 O2 single 0.967 0.020
3CE C4 C3 double 1.390 0.020
3CE C5 C4 single 1.390 0.020
3CE H4 C4 single 1.083 0.020
3CE C6 C5 double 1.390 0.020
3CE H5 C5 single 1.083 0.020
3CE 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
3CE CL1 C3 C2 120.000 3.000
3CE CL1 C3 C4 120.000 3.000
3CE C2 C3 C4 120.000 3.000
3CE C3 C2 O2 120.000 3.000
3CE C3 C2 C1 120.000 3.000
3CE O2 C2 C1 120.000 3.000
3CE C2 O2 HO2 109.470 3.000
3CE C3 C4 H4 120.000 3.000
3CE C3 C4 C5 120.000 3.000
3CE H4 C4 C5 120.000 3.000
3CE C4 C5 H5 120.000 3.000
3CE C4 C5 C6 120.000 3.000
3CE H5 C5 C6 120.000 3.000
3CE C5 C6 H6 120.000 3.000
3CE C5 C6 C1 120.000 3.000
3CE H6 C6 C1 120.000 3.000
3CE C6 C1 O1 120.000 3.000
3CE C6 C1 C2 120.000 3.000
3CE O1 C1 C2 120.000 3.000
3CE C1 O1 HO1 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
3CE CONST_1 CL1 C3 C2 O2 0.000 0.000 0
3CE var_1 C3 C2 O2 HO2 -89.900 20.000 1
3CE CONST_2 CL1 C3 C4 C5 180.000 0.000 0
3CE CONST_3 C3 C4 C5 C6 0.000 0.000 0
3CE CONST_4 C4 C5 C6 C1 0.000 0.000 0
3CE CONST_5 C5 C6 C1 O1 180.000 0.000 0
3CE CONST_6 C6 C1 C2 C3 0.000 0.000 0
3CE var_2 C6 C1 O1 HO1 -90.297 20.000 1
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
3CE plan-1 C1 0.020
3CE plan-1 O1 0.020
3CE plan-1 C2 0.020
3CE plan-1 C6 0.020
3CE plan-1 C3 0.020
3CE plan-1 C4 0.020
3CE plan-1 C5 0.020
3CE plan-1 O2 0.020
3CE plan-1 CL1 0.020
3CE plan-1 H4 0.020
3CE plan-1 H5 0.020
3CE plan-1 H6 0.020
# ------------------------------------------------------
|
