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
|
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
PCI PCI 'PENTACHLOROPHENOL ' non-polymer 13 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCI
#
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
PCI CL5 CL CL 0.000 0.000 0.000 0.000
PCI C6 C CR6 0.000 -1.668 0.002 0.479
PCI C1 C CR6 0.000 -2.004 0.000 1.825
PCI O1 O OH1 0.000 -1.027 0.001 2.770
PCI HO1 H H 0.000 -0.796 -0.910 2.996
PCI C5 C CR6 0.000 -2.664 -0.004 -0.481
PCI CL4 CL CL 0.000 -2.243 -0.007 -2.165
PCI C4 C CR6 0.000 -3.994 -0.001 -0.099
PCI CL3 CL CL 0.000 -5.242 -0.002 -1.306
PCI C3 C CR6 0.000 -4.331 0.002 1.243
PCI CL2 CL CL 0.000 -6.000 0.007 1.719
PCI C2 C CR6 0.000 -3.338 0.003 2.206
PCI CL1 CL CL 0.000 -3.761 0.009 3.889
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
PCI CL5 n/a C6 START
PCI C6 CL5 C5 .
PCI C1 C6 O1 .
PCI O1 C1 HO1 .
PCI HO1 O1 . .
PCI C5 C6 C4 .
PCI CL4 C5 . .
PCI C4 C5 C3 .
PCI CL3 C4 . .
PCI C3 C4 C2 .
PCI CL2 C3 . .
PCI C2 C3 CL1 .
PCI CL1 C2 . END
PCI 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
PCI O1 C1 single 1.362 0.020
PCI HO1 O1 single 0.967 0.020
PCI C1 C2 double 1.487 0.020
PCI C1 C6 single 1.487 0.020
PCI CL1 C2 single 1.795 0.020
PCI C2 C3 single 1.487 0.020
PCI CL2 C3 single 1.795 0.020
PCI C3 C4 double 1.487 0.020
PCI CL3 C4 single 1.795 0.020
PCI C4 C5 single 1.487 0.020
PCI CL4 C5 single 1.795 0.020
PCI C5 C6 double 1.487 0.020
PCI C6 CL5 single 1.795 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
PCI CL5 C6 C1 120.000 3.000
PCI CL5 C6 C5 120.000 3.000
PCI C1 C6 C5 120.000 3.000
PCI C6 C1 O1 120.000 3.000
PCI C6 C1 C2 120.000 3.000
PCI O1 C1 C2 120.000 3.000
PCI C1 O1 HO1 109.470 3.000
PCI C6 C5 CL4 120.000 3.000
PCI C6 C5 C4 120.000 3.000
PCI CL4 C5 C4 120.000 3.000
PCI C5 C4 CL3 120.000 3.000
PCI C5 C4 C3 120.000 3.000
PCI CL3 C4 C3 120.000 3.000
PCI C4 C3 CL2 120.000 3.000
PCI C4 C3 C2 120.000 3.000
PCI CL2 C3 C2 120.000 3.000
PCI C3 C2 CL1 120.000 3.000
PCI C3 C2 C1 120.000 3.000
PCI CL1 C2 C1 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
PCI CONST_1 CL5 C6 C1 O1 0.000 0.000 0
PCI CONST_2 C6 C1 C2 C3 0.000 0.000 0
PCI var_1 C6 C1 O1 HO1 -90.240 20.000 1
PCI CONST_3 CL5 C6 C5 C4 180.000 0.000 0
PCI CONST_4 C6 C5 C4 C3 0.000 0.000 0
PCI CONST_5 C5 C4 C3 C2 0.000 0.000 0
PCI CONST_6 C4 C3 C2 CL1 180.000 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
PCI plan-1 C1 0.020
PCI plan-1 O1 0.020
PCI plan-1 C2 0.020
PCI plan-1 C6 0.020
PCI plan-1 C3 0.020
PCI plan-1 C4 0.020
PCI plan-1 C5 0.020
PCI plan-1 CL1 0.020
PCI plan-1 CL2 0.020
PCI plan-1 CL3 0.020
PCI plan-1 CL4 0.020
PCI plan-1 CL5 0.020
# ------------------------------------------------------
|
