1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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*
* 45.985
*
SYMMETRY PM7
Propyne
GR=BB1959 <C2-C1> <C1-H> <C2-C3> <C3-H> <H-C-C>
XX 1.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0
C 1.20600000 +1 90.0000000 +0 0.0000000 +0 2 1 0
H 1.05600000 +1 90.0000000 +0 180.0000000 +0 2 1 3
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 3 2 1
C 1.45900000 +1 90.0000000 +0 180.0000000 +0 3 5 2
H 1.10500000 +1 111.0000000 +1 60.0000000 +0 6 3 5
H 1.10500000 +0 111.0000000 +0 180.0000000 +0 6 3 5
H 1.10500000 +0 111.0000000 +0 -60.0000000 +0 6 3 5
7 1 8 9
7 2 8 9
|
