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
MLT MLT 'MALATE ION ' non-polymer 13 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLT
#
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
MLT O5 O OC -0.500 0.000 0.000 0.000
MLT C4 C C 0.000 -1.137 0.387 0.348
MLT O4 O OC -0.500 -1.257 1.356 1.131
MLT C3 C CH2 0.000 -2.365 -0.314 -0.176
MLT H31 H H 0.000 -2.339 -1.364 0.123
MLT H32 H H 0.000 -2.384 -0.247 -1.265
MLT C2 C CH1 0.000 -3.616 0.353 0.400
MLT H2 H H 0.000 -3.553 0.365 1.498
MLT O3 O OH1 0.000 -3.710 1.692 -0.087
MLT HO3 H H 0.000 -3.765 1.680 -1.052
MLT C1 C C 0.000 -4.838 -0.422 -0.024
MLT O1 O OC -0.500 -5.684 0.108 -0.777
MLT O2 O OC -0.500 -5.004 -1.596 0.376
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
MLT O5 n/a C4 START
MLT C4 O5 C3 .
MLT O4 C4 . .
MLT C3 C4 C2 .
MLT H31 C3 . .
MLT H32 C3 . .
MLT C2 C3 C1 .
MLT H2 C2 . .
MLT O3 C2 HO3 .
MLT HO3 O3 . .
MLT C1 C2 O2 .
MLT O1 C1 . .
MLT O2 C1 . 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
MLT O1 C1 deloc 1.250 0.020
MLT O2 C1 deloc 1.250 0.020
MLT C1 C2 single 1.500 0.020
MLT O3 C2 single 1.432 0.020
MLT C2 C3 single 1.524 0.020
MLT H2 C2 single 1.099 0.020
MLT HO3 O3 single 0.967 0.020
MLT C3 C4 single 1.510 0.020
MLT H31 C3 single 1.092 0.020
MLT H32 C3 single 1.092 0.020
MLT O4 C4 deloc 1.250 0.020
MLT C4 O5 deloc 1.250 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
MLT O5 C4 O4 123.000 3.000
MLT O5 C4 C3 118.500 3.000
MLT O4 C4 C3 118.500 3.000
MLT C4 C3 H31 109.470 3.000
MLT C4 C3 H32 109.470 3.000
MLT C4 C3 C2 109.470 3.000
MLT H31 C3 H32 107.900 3.000
MLT H31 C3 C2 109.470 3.000
MLT H32 C3 C2 109.470 3.000
MLT C3 C2 H2 108.340 3.000
MLT C3 C2 O3 109.470 3.000
MLT C3 C2 C1 109.470 3.000
MLT H2 C2 O3 109.470 3.000
MLT H2 C2 C1 108.810 3.000
MLT O3 C2 C1 109.470 3.000
MLT C2 O3 HO3 109.470 3.000
MLT C2 C1 O1 118.500 3.000
MLT C2 C1 O2 118.500 3.000
MLT O1 C1 O2 123.000 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
MLT var_1 O5 C4 C3 C2 -179.998 20.000 3
MLT var_2 C4 C3 C2 C1 -174.981 20.000 3
MLT var_3 C3 C2 O3 HO3 59.978 20.000 1
MLT var_4 C3 C2 C1 O2 64.963 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MLT chir_01 C2 C1 O3 C3 positiv
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
MLT plan-1 C1 0.020
MLT plan-1 O1 0.020
MLT plan-1 O2 0.020
MLT plan-1 C2 0.020
MLT plan-2 C4 0.020
MLT plan-2 C3 0.020
MLT plan-2 O4 0.020
MLT plan-2 O5 0.020
# ------------------------------------------------------
|
