1 |
#ifndef __ALKANES_MDL__ |
2 |
#define __ALKANES_MDL__ |
3 |
|
4 |
molecule{ |
5 |
name = "methane"; |
6 |
nAtoms = 1; |
7 |
atom[0]{ |
8 |
type="CH4"; |
9 |
position( 0.0, 0.0, 0.0 ); |
10 |
} |
11 |
} |
12 |
|
13 |
molecule{ |
14 |
name = "ethane"; |
15 |
nAtoms = 2; |
16 |
atom[0]{ |
17 |
type = "CH3"; |
18 |
position( 0.0, 0.0, 0.0 ); |
19 |
} |
20 |
atom[1]{ |
21 |
type = "CH3"; |
22 |
position( 0.0, 1.54, 0.0 ); |
23 |
} |
24 |
|
25 |
nBonds = 1; |
26 |
bond[0]{ |
27 |
members( 0, 1 ); |
28 |
} |
29 |
} |
30 |
|
31 |
molecule{ |
32 |
name = "ethane2"; |
33 |
nAtoms = 2; |
34 |
atom[0]{ |
35 |
type = "CH3"; |
36 |
position( 0.0, 0.0, 0.0 ); |
37 |
orientation( 20, -6.812, 5.0 ); |
38 |
} |
39 |
atom[1]{ |
40 |
type = "CH3"; |
41 |
position( 0.0, 1.54, 0.0 ); |
42 |
} |
43 |
|
44 |
nBonds = 1; |
45 |
bond[0]{ |
46 |
members( 0, 1 ); |
47 |
} |
48 |
} |
49 |
|
50 |
|
51 |
|
52 |
molecule{ |
53 |
|
54 |
name = "propane"; |
55 |
nAtoms = 3; |
56 |
|
57 |
atom[0]{ |
58 |
type = "CH3"; |
59 |
position( -0.626, 1.407, 0.0 ); |
60 |
} |
61 |
|
62 |
atom[1]{ |
63 |
type = "CH2"; |
64 |
position( 0.0, 0.0, 0.0 ); |
65 |
} |
66 |
|
67 |
atom[2]{ |
68 |
type = "CH3"; |
69 |
position( 1.54, 0.0, 0.0 ); |
70 |
} |
71 |
|
72 |
nBonds = 2; |
73 |
|
74 |
bond[0]{ |
75 |
members( 0, 1 ); |
76 |
} |
77 |
|
78 |
bond[1]{ |
79 |
members( 1, 2 ); |
80 |
} |
81 |
|
82 |
nBends = 1; |
83 |
bend[0]{ |
84 |
members( 0, 1, 2 ); |
85 |
} |
86 |
} |
87 |
|
88 |
molecule{ |
89 |
|
90 |
name = "butane"; |
91 |
nAtoms = 4; |
92 |
|
93 |
atom[0]{ |
94 |
type = "CH3"; |
95 |
position( -0.626, 1.407, 0.0 ); |
96 |
} |
97 |
|
98 |
atom[1]{ |
99 |
type = "CH2"; |
100 |
position( 0.0, 0.0, 0.0 ); |
101 |
} |
102 |
|
103 |
atom[2]{ |
104 |
type = "CH2"; |
105 |
position( 1.54, 0.0, 0.0 ); |
106 |
} |
107 |
|
108 |
atom[3]{ |
109 |
type = "CH3"; |
110 |
position( 2.166, -1.407, 0.0 ); |
111 |
} |
112 |
|
113 |
|
114 |
nBonds = 3; |
115 |
|
116 |
bond[0]{ |
117 |
members( 0, 1 ); |
118 |
} |
119 |
|
120 |
bond[1]{ |
121 |
members( 1, 2 ); |
122 |
} |
123 |
|
124 |
bond[2]{ |
125 |
members( 2, 3 ); |
126 |
} |
127 |
|
128 |
nBends = 2; |
129 |
bend[0]{ |
130 |
members( 0, 1, 2 ); |
131 |
} |
132 |
|
133 |
bend[1]{ |
134 |
members( 1, 2, 3 ); |
135 |
} |
136 |
|
137 |
nTorsions = 1; |
138 |
torsion[0]{ |
139 |
members( 0, 1, 2, 3 ); |
140 |
} |
141 |
} |
142 |
|
143 |
#endif |