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
|
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
NBN NBN 'N-BUTYL ISOCYANIDE ' non-polymer 15 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBN
#
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
NBN C4 C CH3 0.000 0.000 0.000 0.000
NBN H41 H H 0.000 0.846 0.639 0.000
NBN H42 H H 0.000 0.024 -0.614 0.864
NBN H43 H H 0.000 0.025 -0.613 -0.865
NBN C3 C CH2 0.000 -1.280 0.840 0.000
NBN H31 H H 0.000 -1.301 1.470 -0.891
NBN H32 H H 0.000 -1.301 1.470 0.891
NBN C2 C CH2 0.000 -2.497 -0.087 0.000
NBN H21 H H 0.000 -2.474 -0.717 0.891
NBN H22 H H 0.000 -2.474 -0.717 -0.891
NBN C1 C CH2 0.000 -3.777 0.752 0.000
NBN H12 H H 0.000 -3.798 1.382 -0.891
NBN H11 H H 0.000 -3.798 1.382 0.891
NBN N N NS 1.000 -4.914 -0.114 0.000
NBN C C C -1.000 -5.818 -0.802 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
NBN C4 n/a C3 START
NBN H41 C4 . .
NBN H42 C4 . .
NBN H43 C4 . .
NBN C3 C4 C2 .
NBN H31 C3 . .
NBN H32 C3 . .
NBN C2 C3 C1 .
NBN H21 C2 . .
NBN H22 C2 . .
NBN C1 C2 N .
NBN H12 C1 . .
NBN H11 C1 . .
NBN N C1 C .
NBN 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
NBN C N triple 1.340 0.020
NBN N C1 single 1.437 0.020
NBN C1 C2 single 1.524 0.020
NBN H11 C1 single 1.092 0.020
NBN H12 C1 single 1.092 0.020
NBN C2 C3 single 1.524 0.020
NBN H21 C2 single 1.092 0.020
NBN H22 C2 single 1.092 0.020
NBN C3 C4 single 1.513 0.020
NBN H31 C3 single 1.092 0.020
NBN H32 C3 single 1.092 0.020
NBN H41 C4 single 1.059 0.020
NBN H42 C4 single 1.059 0.020
NBN H43 C4 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
NBN H41 C4 H42 109.470 3.000
NBN H41 C4 H43 109.470 3.000
NBN H42 C4 H43 109.470 3.000
NBN H41 C4 C3 109.470 3.000
NBN H42 C4 C3 109.470 3.000
NBN H43 C4 C3 109.470 3.000
NBN C4 C3 H31 109.470 3.000
NBN C4 C3 H32 109.470 3.000
NBN C4 C3 C2 111.000 3.000
NBN H31 C3 H32 107.900 3.000
NBN H31 C3 C2 109.470 3.000
NBN H32 C3 C2 109.470 3.000
NBN C3 C2 H21 109.470 3.000
NBN C3 C2 H22 109.470 3.000
NBN C3 C2 C1 111.000 3.000
NBN H21 C2 H22 107.900 3.000
NBN H21 C2 C1 109.470 3.000
NBN H22 C2 C1 109.470 3.000
NBN C2 C1 H12 109.470 3.000
NBN C2 C1 H11 109.470 3.000
NBN C2 C1 N 109.500 3.000
NBN H12 C1 H11 107.900 3.000
NBN H12 C1 N 109.500 3.000
NBN H11 C1 N 109.500 3.000
NBN 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
NBN var_1 H43 C4 C3 C2 60.023 20.000 3
NBN var_2 C4 C3 C2 C1 180.000 20.000 3
NBN var_3 C3 C2 C1 N 180.000 20.000 3
NBN var_4 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
NBN plan-1 N 0.020
NBN plan-1 C 0.000
NBN plan-1 C1 0.000
# ------------------------------------------------------
|
