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
NML NML 'N-METHYLACETAMIDE ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NML
#
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
NML O2 O O 0.000 0.000 0.000 0.000
NML C2 C C 0.000 -0.516 0.997 -0.492
NML C1 C CH3 0.000 -1.718 0.848 -1.365
NML H13 H H 0.000 -2.503 0.406 -0.809
NML H12 H H 0.000 -2.022 1.801 -1.710
NML H11 H H 0.000 -1.478 0.231 -2.191
NML N3 N NH1 0.000 -0.100 2.304 -0.327
NML HN3 H H 0.000 -0.618 3.036 -0.791
NML C3 C CH3 0.000 1.042 2.673 0.480
NML H33 H H 0.000 1.788 1.926 0.397
NML H32 H H 0.000 1.429 3.598 0.139
NML H31 H H 0.000 0.744 2.765 1.491
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
NML O2 n/a C2 START
NML C2 O2 N3 .
NML C1 C2 H11 .
NML H13 C1 . .
NML H12 C1 . .
NML H11 C1 . .
NML N3 C2 C3 .
NML HN3 N3 . .
NML C3 N3 H31 .
NML H33 C3 . .
NML H32 C3 . .
NML H31 C3 . 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
NML C1 C2 single 1.500 0.020
NML H11 C1 single 1.059 0.020
NML H12 C1 single 1.059 0.020
NML H13 C1 single 1.059 0.020
NML N3 C2 single 1.330 0.020
NML C2 O2 double 1.220 0.020
NML HN3 N3 single 1.010 0.020
NML C3 N3 single 1.450 0.020
NML H31 C3 single 1.059 0.020
NML H32 C3 single 1.059 0.020
NML H33 C3 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
NML O2 C2 C1 123.000 3.000
NML O2 C2 N3 123.000 3.000
NML C1 C2 N3 116.500 3.000
NML C2 C1 H13 109.470 3.000
NML C2 C1 H12 109.470 3.000
NML C2 C1 H11 109.470 3.000
NML H13 C1 H12 109.470 3.000
NML H13 C1 H11 109.470 3.000
NML H12 C1 H11 109.470 3.000
NML C2 N3 HN3 120.000 3.000
NML C2 N3 C3 121.500 3.000
NML HN3 N3 C3 118.500 3.000
NML N3 C3 H33 109.470 3.000
NML N3 C3 H32 109.470 3.000
NML N3 C3 H31 109.470 3.000
NML H33 C3 H32 109.470 3.000
NML H33 C3 H31 109.470 3.000
NML H32 C3 H31 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
NML var_1 O2 C2 C1 H11 -59.260 20.000 1
NML CONST_1 O2 C2 N3 C3 0.000 0.000 0
NML var_2 C2 N3 C3 H31 -84.905 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
NML plan-1 C2 0.020
NML plan-1 C1 0.020
NML plan-1 O2 0.020
NML plan-1 N3 0.020
NML plan-1 HN3 0.020
NML plan-2 N3 0.020
NML plan-2 C2 0.020
NML plan-2 C3 0.020
NML plan-2 HN3 0.020
# ------------------------------------------------------
|
