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
|
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
2HE 2HE '(2-hydroxyethyl)phosphonic acid ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HE
#
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
2HE O1 O O 0.000 0.000 0.000 0.000
2HE P P P 0.000 -1.470 -0.020 0.165
2HE O3 O OH1 0.000 -2.119 -1.012 -0.924
2HE HO3 H H 0.000 -1.993 -0.844 -1.868
2HE O2 O OH1 0.000 -2.055 1.465 -0.046
2HE HO2 H H 0.000 -3.005 1.625 0.028
2HE CA C CH2 0.000 -1.886 -0.604 1.842
2HE HA H H 0.000 -1.569 -1.643 1.954
2HE HAA H H 0.000 -2.965 -0.535 1.994
2HE CB C CH2 0.000 -1.167 0.265 2.876
2HE HB H H 0.000 -1.484 1.303 2.762
2HE HBA H H 0.000 -0.088 0.195 2.722
2HE O4 O OH1 0.000 -1.493 -0.192 4.191
2HE HO4 H H 0.000 -1.038 0.356 4.844
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
2HE O1 n/a P START
2HE P O1 CA .
2HE O3 P HO3 .
2HE HO3 O3 . .
2HE O2 P HO2 .
2HE HO2 O2 . .
2HE CA P CB .
2HE HA CA . .
2HE HAA CA . .
2HE CB CA O4 .
2HE HB CB . .
2HE HBA CB . .
2HE O4 CB HO4 .
2HE HO4 O4 . 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
2HE O3 P single 1.610 0.020
2HE HO3 O3 single 0.967 0.020
2HE P O1 double 1.480 0.020
2HE O2 P single 1.610 0.020
2HE CA P single 1.812 0.020
2HE HO2 O2 single 0.967 0.020
2HE CB CA single 1.524 0.020
2HE HA CA single 1.092 0.020
2HE HAA CA single 1.092 0.020
2HE O4 CB single 1.432 0.020
2HE HB CB single 1.092 0.020
2HE HBA CB single 1.092 0.020
2HE HO4 O4 single 0.967 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
2HE O1 P O3 109.500 3.000
2HE O1 P O2 109.500 3.000
2HE O1 P CA 109.500 3.000
2HE O3 P O2 109.500 3.000
2HE O3 P CA 109.500 3.000
2HE O2 P CA 109.500 3.000
2HE P O3 HO3 120.000 3.000
2HE P O2 HO2 120.000 3.000
2HE P CA HA 109.500 3.000
2HE P CA HAA 109.500 3.000
2HE P CA CB 109.500 3.000
2HE HA CA HAA 107.900 3.000
2HE HA CA CB 109.470 3.000
2HE HAA CA CB 109.470 3.000
2HE CA CB HB 109.470 3.000
2HE CA CB HBA 109.470 3.000
2HE CA CB O4 109.470 3.000
2HE HB CB HBA 107.900 3.000
2HE HB CB O4 109.470 3.000
2HE HBA CB O4 109.470 3.000
2HE CB O4 HO4 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
2HE var_1 O1 P O3 HO3 -60.042 20.000 1
2HE var_2 O1 P O2 HO2 179.989 20.000 1
2HE var_3 O1 P CA CB 54.998 20.000 1
2HE var_4 P CA CB O4 179.984 20.000 3
2HE var_5 CA CB O4 HO4 179.988 20.000 1
# ------------------------------------------------------
|
