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
|
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
MAC MAC 'MERCURY ACETATE ION ' non-polymer 8 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAC
#
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
MAC O2 O O -0.500 0.000 0.000 0.000
MAC C1 C C 0.000 0.000 0.000 0.000
MAC C2 C CH3 0.000 0.000 0.000 0.000
MAC H23 H H 0.000 0.000 0.000 0.000
MAC H22 H H 0.000 0.000 0.000 0.000
MAC H21 H H 0.000 0.000 0.000 0.000
MAC O1 O O2 -0.500 0.000 0.000 0.000
MAC HG HG HG 1.000 0.000 0.000 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
MAC O2 n/a C1 START
MAC C1 O2 O1 .
MAC C2 C1 H21 .
MAC H23 C2 . .
MAC H22 C2 . .
MAC H21 C2 . .
MAC O1 C1 HG .
MAC HG 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
MAC HG O1 single 2.234 0.020
MAC O1 C1 deloc 1.454 0.020
MAC C1 O2 deloc 1.220 0.020
MAC C2 C1 single 1.500 0.020
MAC H21 C2 single 1.059 0.020
MAC H22 C2 single 1.059 0.020
MAC H23 C2 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
MAC O2 C1 C2 123.000 3.000
MAC O2 C1 O1 119.000 3.000
MAC C2 C1 O1 120.000 3.000
MAC C1 C2 H23 109.470 3.000
MAC C1 C2 H22 109.470 3.000
MAC C1 C2 H21 109.470 3.000
MAC H23 C2 H22 109.470 3.000
MAC H23 C2 H21 109.470 3.000
MAC H22 C2 H21 109.470 3.000
MAC C1 O1 HG 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
MAC var_1 O2 C1 C2 H21 0.000 20.000 1
MAC var_2 O2 C1 O1 HG 0.000 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
MAC plan-1 C1 0.020
MAC plan-1 O1 0.000
MAC plan-1 O2 0.000
MAC plan-1 C2 0.000
# ------------------------------------------------------
|
