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
|
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
258 258 '(2-chloroethoxy)benzene ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_258
#
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
258 CLAA CL CL 0.000 0.000 0.000 0.000
258 CAG C CH2 0.000 -0.942 1.058 1.115
258 HAG1 H H 0.000 -0.476 2.044 1.160
258 HAG2 H H 0.000 -0.952 0.616 2.114
258 CAH C CH2 0.000 -2.377 1.193 0.601
258 HAH1 H H 0.000 -2.361 1.553 -0.430
258 HAH2 H H 0.000 -2.922 1.904 1.225
258 OAI O O2 0.000 -3.023 -0.081 0.653
258 CAJ C CR6 0.000 -4.312 -0.137 0.228
258 CAE C CR16 0.000 -5.000 -1.341 0.250
258 HAE H H 0.000 -4.509 -2.239 0.606
258 CAF C CR16 0.000 -4.943 1.012 -0.229
258 HAF H H 0.000 -4.408 1.953 -0.249
258 CAD C CR16 0.000 -6.255 0.953 -0.659
258 HAD H H 0.000 -6.749 1.849 -1.014
258 CAB C CR16 0.000 -6.937 -0.250 -0.636
258 HAB H H 0.000 -7.965 -0.294 -0.974
258 CAC C CR16 0.000 -6.311 -1.395 -0.181
258 HAC H H 0.000 -6.848 -2.335 -0.164
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
258 CLAA n/a CAG START
258 CAG CLAA CAH .
258 HAG1 CAG . .
258 HAG2 CAG . .
258 CAH CAG OAI .
258 HAH1 CAH . .
258 HAH2 CAH . .
258 OAI CAH CAJ .
258 CAJ OAI CAF .
258 CAE CAJ HAE .
258 HAE CAE . .
258 CAF CAJ CAD .
258 HAF CAF . .
258 CAD CAF CAB .
258 HAD CAD . .
258 CAB CAD CAC .
258 HAB CAB . .
258 CAC CAB HAC .
258 HAC CAC . END
258 CAE CAC . 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
258 CAE CAC double 1.390 0.020
258 CAE CAJ single 1.390 0.020
258 CAC CAB single 1.390 0.020
258 CAB CAD double 1.390 0.020
258 CAD CAF single 1.390 0.020
258 CAF CAJ double 1.390 0.020
258 CAJ OAI single 1.370 0.020
258 OAI CAH single 1.426 0.020
258 CAH CAG single 1.524 0.020
258 CAG CLAA single 1.790 0.020
258 HAE CAE single 1.083 0.020
258 HAC CAC single 1.083 0.020
258 HAB CAB single 1.083 0.020
258 HAD CAD single 1.083 0.020
258 HAF CAF single 1.083 0.020
258 HAH1 CAH single 1.092 0.020
258 HAH2 CAH single 1.092 0.020
258 HAG1 CAG single 1.092 0.020
258 HAG2 CAG single 1.092 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
258 CLAA CAG HAG1 109.500 3.000
258 CLAA CAG HAG2 109.500 3.000
258 CLAA CAG CAH 109.500 3.000
258 HAG1 CAG HAG2 107.900 3.000
258 HAG1 CAG CAH 109.470 3.000
258 HAG2 CAG CAH 109.470 3.000
258 CAG CAH HAH1 109.470 3.000
258 CAG CAH HAH2 109.470 3.000
258 CAG CAH OAI 109.470 3.000
258 HAH1 CAH HAH2 107.900 3.000
258 HAH1 CAH OAI 109.470 3.000
258 HAH2 CAH OAI 109.470 3.000
258 CAH OAI CAJ 120.000 3.000
258 OAI CAJ CAE 120.000 3.000
258 OAI CAJ CAF 120.000 3.000
258 CAE CAJ CAF 120.000 3.000
258 CAJ CAE HAE 120.000 3.000
258 CAJ CAE CAC 120.000 3.000
258 HAE CAE CAC 120.000 3.000
258 CAJ CAF HAF 120.000 3.000
258 CAJ CAF CAD 120.000 3.000
258 HAF CAF CAD 120.000 3.000
258 CAF CAD HAD 120.000 3.000
258 CAF CAD CAB 120.000 3.000
258 HAD CAD CAB 120.000 3.000
258 CAD CAB HAB 120.000 3.000
258 CAD CAB CAC 120.000 3.000
258 HAB CAB CAC 120.000 3.000
258 CAB CAC HAC 120.000 3.000
258 CAB CAC CAE 120.000 3.000
258 HAC CAC CAE 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
258 var_1 CLAA CAG CAH OAI 64.998 20.000 3
258 var_2 CAG CAH OAI CAJ -179.985 20.000 1
258 var_3 CAH OAI CAJ CAF -0.028 20.000 1
258 CONST_1 OAI CAJ CAE CAC 180.000 0.000 0
258 CONST_2 CAJ CAE CAC CAB 0.000 0.000 0
258 CONST_3 OAI CAJ CAF CAD 180.000 0.000 0
258 CONST_4 CAJ CAF CAD CAB 0.000 0.000 0
258 CONST_5 CAF CAD CAB CAC 0.000 0.000 0
258 CONST_6 CAD CAB CAC CAE 0.000 0.000 0
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
258 plan-1 CAE 0.020
258 plan-1 CAC 0.020
258 plan-1 CAJ 0.020
258 plan-1 HAE 0.020
258 plan-1 CAB 0.020
258 plan-1 CAD 0.020
258 plan-1 CAF 0.020
258 plan-1 HAC 0.020
258 plan-1 HAB 0.020
258 plan-1 HAD 0.020
258 plan-1 HAF 0.020
258 plan-1 OAI 0.020
# ------------------------------------------------------
|
