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
|
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
AMT AMT '2-AMINOTHIAZOLE ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMT
#
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
AMT N N NH2 0.000 0.000 0.000 0.000
AMT HN1 H H 0.000 0.878 -0.005 -0.511
AMT HN2 H H 0.000 0.024 0.005 1.016
AMT C2 C CR5 0.000 -1.210 0.000 -0.676
AMT N3 N NRD5 0.000 -1.433 0.003 -1.976
AMT C4 C CR15 0.000 -2.661 -0.001 -2.458
AMT H4 H H 0.000 -2.836 -0.005 -3.526
AMT C5 C CR15 0.000 -3.697 0.000 -1.587
AMT H5 H H 0.000 -4.762 0.000 -1.781
AMT S1 S S2 0.000 -2.821 0.000 -0.030
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
AMT N n/a C2 START
AMT HN1 N . .
AMT HN2 N . .
AMT C2 N N3 .
AMT N3 C2 C4 .
AMT C4 N3 C5 .
AMT H4 C4 . .
AMT C5 C4 S1 .
AMT H5 C5 . .
AMT S1 C5 . END
AMT S1 C2 . ADD
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
AMT S1 C2 single 1.745 0.020
AMT S1 C5 single 1.745 0.020
AMT N3 C2 double 1.350 0.020
AMT C2 N single 1.355 0.020
AMT C4 N3 single 1.350 0.020
AMT C5 C4 double 1.380 0.020
AMT H4 C4 single 1.083 0.020
AMT H5 C5 single 1.083 0.020
AMT HN1 N single 1.010 0.020
AMT HN2 N single 1.010 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
AMT HN1 N HN2 120.000 3.000
AMT HN1 N C2 120.000 3.000
AMT HN2 N C2 120.000 3.000
AMT N C2 N3 108.000 3.000
AMT N C2 S1 108.000 3.000
AMT N3 C2 S1 108.000 3.000
AMT C2 N3 C4 108.000 3.000
AMT N3 C4 H4 126.000 3.000
AMT N3 C4 C5 108.000 3.000
AMT H4 C4 C5 126.000 3.000
AMT C4 C5 H5 126.000 3.000
AMT C4 C5 S1 108.000 3.000
AMT H5 C5 S1 108.000 3.000
AMT C5 S1 C2 97.458 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
AMT CONST_1 HN2 N C2 N3 179.435 0.000 0
AMT CONST_2 N C2 N3 C4 180.000 0.000 0
AMT CONST_3 C2 N3 C4 C5 0.000 0.000 0
AMT CONST_4 N3 C4 C5 S1 0.000 0.000 0
AMT CONST_5 C4 C5 S1 C2 0.000 0.000 0
AMT CONST_6 C5 S1 C2 N 180.000 0.000 0
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
AMT plan-1 C2 0.020
AMT plan-1 S1 0.020
AMT plan-1 N3 0.020
AMT plan-1 N 0.020
AMT plan-1 C4 0.020
AMT plan-1 C5 0.020
AMT plan-1 H4 0.020
AMT plan-1 H5 0.020
AMT plan-1 HN1 0.020
AMT plan-1 HN2 0.020
AMT plan-2 N 0.020
AMT plan-2 C2 0.020
AMT plan-2 HN1 0.020
AMT plan-2 HN2 0.020
# ------------------------------------------------------
|
