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
|
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
2HA 2HA 'DIHYDROXYACETONE ' non-polymer 12 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HA
#
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
2HA O2 O O 0.000 0.000 0.000 0.000
2HA C2 C C 0.000 -1.207 0.000 0.000
2HA C3 C CH2 0.000 -1.960 -1.305 0.000
2HA H3C1 H H 0.000 -2.588 -1.361 -0.891
2HA H3C2 H H 0.000 -2.588 -1.361 0.891
2HA O3 O OH1 0.000 -1.033 -2.391 0.000
2HA H3 H H 0.000 -1.518 -3.227 0.000
2HA C1 C CH2 0.000 -1.960 -1.305 0.000
2HA H1C1 H H 0.000 -2.588 -1.361 -0.891
2HA H1C2 H H 0.000 -2.588 -1.361 0.891
2HA O1 O OH1 0.000 -1.033 -2.391 0.000
2HA H1 H H 0.000 -1.518 -3.227 0.000
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
2HA O2 n/a C2 START
2HA C2 O2 C1 .
2HA C3 C2 O3 .
2HA H3C1 C3 . .
2HA H3C2 C3 . .
2HA O3 C3 H3 .
2HA H3 O3 . .
2HA C1 C2 O1 .
2HA H1C1 C1 . .
2HA H1C2 C1 . .
2HA O1 C1 H1 .
2HA H1 O1 . 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
2HA O1 C1 single 1.432 0.020
2HA H1 O1 single 0.967 0.020
2HA C2 O2 double 1.220 0.020
2HA O3 C3 single 1.432 0.020
2HA H3 O3 single 0.967 0.020
2HA C1 C2 single 1.510 0.020
2HA H1C1 C1 single 1.092 0.020
2HA H1C2 C1 single 1.092 0.020
2HA C3 C2 single 1.510 0.020
2HA H3C1 C3 single 1.092 0.020
2HA H3C2 C3 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
2HA O2 C2 C3 120.500 3.000
2HA O2 C2 C1 120.500 3.000
2HA C3 C2 C1 120.000 3.000
2HA C2 C3 H3C1 109.470 3.000
2HA C2 C3 H3C2 109.470 3.000
2HA C2 C3 O3 109.500 3.000
2HA H3C1 C3 H3C2 107.900 3.000
2HA H3C1 C3 O3 109.470 3.000
2HA H3C2 C3 O3 109.470 3.000
2HA C3 O3 H3 109.470 3.000
2HA C2 C1 H1C1 109.470 3.000
2HA C2 C1 H1C2 109.470 3.000
2HA C2 C1 O1 109.500 3.000
2HA H1C1 C1 H1C2 107.900 3.000
2HA H1C1 C1 O1 109.470 3.000
2HA H1C2 C1 O1 109.470 3.000
2HA C1 O1 H1 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
2HA var_1 O2 C2 C3 O3 0.000 20.000 3
2HA var_2 C2 C3 O3 H3 180.000 20.000 1
2HA var_3 O2 C2 C1 O1 0.000 20.000 3
2HA var_4 C2 C1 O1 H1 180.000 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
2HA plan-1 C2 0.020
2HA plan-1 O2 0.000
2HA plan-1 C1 0.000
2HA plan-1 C3 0.000
# ------------------------------------------------------
|
