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
|
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
C2U C2U '3,5-dichloro-2-hydroxybenzoic acid ' non-polymer 15 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2U
#
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
C2U CL2 CL CL 0.000 0.000 0.000 0.000
C2U C2 C CR6 0.000 -1.714 0.279 -0.002
C2U C1 C CR16 0.000 -2.198 1.569 -0.002
C2U H1 H H 0.000 -1.511 2.406 0.000
C2U C3 C CR16 0.000 -2.588 -0.796 -0.002
C2U H3 H H 0.000 -2.199 -1.807 -0.007
C2U C4 C CR6 0.000 -3.954 -0.586 0.003
C2U CL4 CL CL 0.000 -5.039 -1.941 0.010
C2U C5 C CR6 0.000 -4.458 0.706 0.002
C2U O5 O OH1 0.000 -5.799 0.914 0.006
C2U HO5 H H 0.000 -6.119 0.961 -0.905
C2U C6 C CR6 0.000 -3.578 1.797 -0.003
C2U C7 C C 0.000 -4.102 3.174 -0.005
C2U O7B O OC -0.500 -3.313 4.144 -0.004
C2U O7A O OC -0.500 -5.338 3.372 -0.006
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
C2U CL2 n/a C2 START
C2U C2 CL2 C3 .
C2U C1 C2 H1 .
C2U H1 C1 . .
C2U C3 C2 C4 .
C2U H3 C3 . .
C2U C4 C3 C5 .
C2U CL4 C4 . .
C2U C5 C4 C6 .
C2U O5 C5 HO5 .
C2U HO5 O5 . .
C2U C6 C5 C7 .
C2U C7 C6 O7A .
C2U O7B C7 . .
C2U O7A C7 . END
C2U C6 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
C2U O7B C7 deloc 1.250 0.020
C2U O7A C7 deloc 1.250 0.020
C2U C7 C6 single 1.500 0.020
C2U C6 C1 double 1.390 0.020
C2U C6 C5 single 1.487 0.020
C2U C1 C2 single 1.390 0.020
C2U O5 C5 single 1.362 0.020
C2U C5 C4 double 1.487 0.020
C2U CL4 C4 single 1.795 0.020
C2U C4 C3 single 1.390 0.020
C2U C3 C2 double 1.390 0.020
C2U C2 CL2 single 1.795 0.020
C2U H1 C1 single 1.083 0.020
C2U HO5 O5 single 0.967 0.020
C2U H3 C3 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
C2U CL2 C2 C1 120.000 3.000
C2U CL2 C2 C3 120.000 3.000
C2U C1 C2 C3 120.000 3.000
C2U C2 C1 H1 120.000 3.000
C2U C2 C1 C6 120.000 3.000
C2U H1 C1 C6 120.000 3.000
C2U C2 C3 H3 120.000 3.000
C2U C2 C3 C4 120.000 3.000
C2U H3 C3 C4 120.000 3.000
C2U C3 C4 CL4 120.000 3.000
C2U C3 C4 C5 120.000 3.000
C2U CL4 C4 C5 120.000 3.000
C2U C4 C5 O5 120.000 3.000
C2U C4 C5 C6 120.000 3.000
C2U O5 C5 C6 120.000 3.000
C2U C5 O5 HO5 109.470 3.000
C2U C5 C6 C7 120.000 3.000
C2U C5 C6 C1 120.000 3.000
C2U C7 C6 C1 120.000 3.000
C2U C6 C7 O7B 120.000 3.000
C2U C6 C7 O7A 120.000 3.000
C2U O7B C7 O7A 123.000 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
C2U CONST_1 CL2 C2 C1 C6 180.000 0.000 0
C2U CONST_2 CL2 C2 C3 C4 180.000 0.000 0
C2U CONST_3 C2 C3 C4 C5 0.000 0.000 0
C2U CONST_4 C3 C4 C5 C6 0.000 0.000 0
C2U var_1 C4 C5 O5 HO5 -89.965 20.000 1
C2U CONST_5 C4 C5 C6 C7 180.000 0.000 0
C2U CONST_6 C5 C6 C1 C2 0.000 0.000 0
C2U var_2 C5 C6 C7 O7A -0.261 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
C2U plan-1 C7 0.020
C2U plan-1 O7B 0.020
C2U plan-1 O7A 0.020
C2U plan-1 C6 0.020
C2U plan-2 C6 0.020
C2U plan-2 C7 0.020
C2U plan-2 C1 0.020
C2U plan-2 C5 0.020
C2U plan-2 C4 0.020
C2U plan-2 C3 0.020
C2U plan-2 C2 0.020
C2U plan-2 H1 0.020
C2U plan-2 O5 0.020
C2U plan-2 CL4 0.020
C2U plan-2 H3 0.020
C2U plan-2 CL2 0.020
# ------------------------------------------------------
|
