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
NPN NPN 'N-PROPYL ISOCYANIDE ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPN
#
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
NPN C3 C CH3 0.000 0.000 0.000 0.000
NPN H31 H H 0.000 0.689 0.806 0.001
NPN H32 H H 0.000 0.156 -0.594 0.864
NPN H33 H H 0.000 0.156 -0.593 -0.865
NPN C2 C CH2 0.000 -1.430 0.545 0.000
NPN H21 H H 0.000 -1.585 1.156 -0.891
NPN H22 H H 0.000 -1.585 1.156 0.891
NPN C1 C CH2 0.000 -2.420 -0.622 0.000
NPN H12 H H 0.000 -2.262 -1.233 0.891
NPN H11 H H 0.000 -2.262 -1.233 -0.891
NPN N N NS 1.000 -3.756 -0.113 0.000
NPN C C C -1.000 -4.818 0.291 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
NPN C3 n/a C2 START
NPN H31 C3 . .
NPN H32 C3 . .
NPN H33 C3 . .
NPN C2 C3 C1 .
NPN H21 C2 . .
NPN H22 C2 . .
NPN C1 C2 N .
NPN H12 C1 . .
NPN H11 C1 . .
NPN N C1 C .
NPN C N . 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
NPN C N triple 1.340 0.020
NPN N C1 single 1.437 0.020
NPN C1 C2 single 1.524 0.020
NPN H11 C1 single 1.092 0.020
NPN H12 C1 single 1.092 0.020
NPN C2 C3 single 1.513 0.020
NPN H21 C2 single 1.092 0.020
NPN H22 C2 single 1.092 0.020
NPN H31 C3 single 1.059 0.020
NPN H32 C3 single 1.059 0.020
NPN 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
NPN H31 C3 H32 109.470 3.000
NPN H31 C3 H33 109.470 3.000
NPN H32 C3 H33 109.470 3.000
NPN H31 C3 C2 109.470 3.000
NPN H32 C3 C2 109.470 3.000
NPN H33 C3 C2 109.470 3.000
NPN C3 C2 H21 109.470 3.000
NPN C3 C2 H22 109.470 3.000
NPN C3 C2 C1 111.000 3.000
NPN H21 C2 H22 107.900 3.000
NPN H21 C2 C1 109.470 3.000
NPN H22 C2 C1 109.470 3.000
NPN C2 C1 H12 109.470 3.000
NPN C2 C1 H11 109.470 3.000
NPN C2 C1 N 109.500 3.000
NPN H12 C1 H11 107.900 3.000
NPN H12 C1 N 109.500 3.000
NPN H11 C1 N 109.500 3.000
NPN C1 N C 180.000 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
NPN var_1 H33 C3 C2 C1 60.031 20.000 3
NPN var_2 C3 C2 C1 N 180.000 20.000 3
NPN var_3 C2 C1 N C 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
NPN plan-1 N 0.020
NPN plan-1 C 0.000
NPN plan-1 C1 0.000
# ------------------------------------------------------
|
