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
|
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
DPF DPF 'DIETHYL HYDROGEN PHOSPHATE ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPF
#
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
DPF O2 O OP -0.500 0.000 0.000 0.000
DPF P1 P P 0.000 -1.261 0.009 0.780
DPF O4 O OP -0.500 -1.462 -1.317 1.412
DPF O1 O O2 0.000 -1.177 1.140 1.924
DPF C2 C CH2 0.000 -0.123 1.195 2.887
DPF H21 H H 0.000 0.834 1.308 2.373
DPF H22 H H 0.000 -0.115 0.271 3.469
DPF C3 C CH3 0.000 -0.348 2.386 3.821
DPF H33 H H 0.000 -1.276 2.278 4.321
DPF H32 H H 0.000 0.433 2.430 4.537
DPF H31 H H 0.000 -0.356 3.285 3.257
DPF O3 O O2 0.000 -2.498 0.330 -0.201
DPF C1 C CH2 0.000 -2.774 -0.432 -1.377
DPF H11 H H 0.000 -2.956 -1.473 -1.102
DPF H12 H H 0.000 -1.918 -0.380 -2.053
DPF C4 C CH3 0.000 -4.012 0.137 -2.074
DPF H43 H H 0.000 -3.837 1.148 -2.342
DPF H42 H H 0.000 -4.220 -0.425 -2.948
DPF H41 H H 0.000 -4.844 0.088 -1.419
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
DPF O2 n/a P1 START
DPF P1 O2 O3 .
DPF O4 P1 . .
DPF O1 P1 C2 .
DPF C2 O1 C3 .
DPF H21 C2 . .
DPF H22 C2 . .
DPF C3 C2 H31 .
DPF H33 C3 . .
DPF H32 C3 . .
DPF H31 C3 . .
DPF O3 P1 C1 .
DPF C1 O3 C4 .
DPF H11 C1 . .
DPF H12 C1 . .
DPF C4 C1 H41 .
DPF H43 C4 . .
DPF H42 C4 . .
DPF H41 C4 . END
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
DPF O4 P1 deloc 1.510 0.020
DPF O3 P1 single 1.610 0.020
DPF P1 O2 deloc 1.510 0.020
DPF O1 P1 single 1.610 0.020
DPF C1 O3 single 1.426 0.020
DPF C4 C1 single 1.513 0.020
DPF H11 C1 single 1.092 0.020
DPF H12 C1 single 1.092 0.020
DPF H41 C4 single 1.059 0.020
DPF H42 C4 single 1.059 0.020
DPF H43 C4 single 1.059 0.020
DPF C2 O1 single 1.426 0.020
DPF C3 C2 single 1.513 0.020
DPF H21 C2 single 1.092 0.020
DPF H22 C2 single 1.092 0.020
DPF H31 C3 single 1.059 0.020
DPF H32 C3 single 1.059 0.020
DPF H33 C3 single 1.059 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
DPF O2 P1 O4 119.900 3.000
DPF O2 P1 O1 108.200 3.000
DPF O2 P1 O3 108.200 3.000
DPF O4 P1 O1 108.200 3.000
DPF O4 P1 O3 108.200 3.000
DPF O1 P1 O3 102.600 3.000
DPF P1 O1 C2 120.500 3.000
DPF O1 C2 H21 109.470 3.000
DPF O1 C2 H22 109.470 3.000
DPF O1 C2 C3 109.470 3.000
DPF H21 C2 H22 107.900 3.000
DPF H21 C2 C3 109.470 3.000
DPF H22 C2 C3 109.470 3.000
DPF C2 C3 H33 109.470 3.000
DPF C2 C3 H32 109.470 3.000
DPF C2 C3 H31 109.470 3.000
DPF H33 C3 H32 109.470 3.000
DPF H33 C3 H31 109.470 3.000
DPF H32 C3 H31 109.470 3.000
DPF P1 O3 C1 120.500 3.000
DPF O3 C1 H11 109.470 3.000
DPF O3 C1 H12 109.470 3.000
DPF O3 C1 C4 109.470 3.000
DPF H11 C1 H12 107.900 3.000
DPF H11 C1 C4 109.470 3.000
DPF H12 C1 C4 109.470 3.000
DPF C1 C4 H43 109.470 3.000
DPF C1 C4 H42 109.470 3.000
DPF C1 C4 H41 109.470 3.000
DPF H43 C4 H42 109.470 3.000
DPF H43 C4 H41 109.470 3.000
DPF H42 C4 H41 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
DPF var_1 O2 P1 O1 C2 -55.003 20.000 1
DPF var_2 P1 O1 C2 C3 179.986 20.000 1
DPF var_3 O1 C2 C3 H31 -59.978 20.000 3
DPF var_4 O2 P1 O3 C1 55.003 20.000 1
DPF var_5 P1 O3 C1 C4 -179.986 20.000 1
DPF var_6 O3 C1 C4 H41 -60.011 20.000 3
# ------------------------------------------------------
|
