c2OHc1im.zmat

C2OHC1im

1   NA
2   CR   1  1.315
3   NA   2  1.315  1  109.8
4   CW   3  1.378  2  108.0   1    0.0
5   CW   4  1.341  3  107.1   2    0.0
6   C1   1  1.466  5  125.6   4  180.0
7   HCR  2  1.080  1  125.1   3  180.0
8   C1A  3  1.466  2  126.3   1  180.0
9   HCW  4  1.080  3  126.45  2  180.0  
10  HCW  5  1.080  4  126.45  3  180.0
11  H1   6  1.090  1  109.5   5   60.0
12  H1   6  1.090  1  109.5   5  180.0
13  H1   6  1.090  1  109.5   5  300.0
14  C2O  8  1.520  3  109.5   4  180.0
15  H1   8  1.090  3  109.5  14  120.0
16  H1   8  1.090  3  109.5  14  240.0
17  OH  14  1.090  8  109.5   3  180.0
18  HC  14  1.400  8  109.5  17  120.0
19  HC  14  1.090  8  109.5  17  240.0
20  HO  17  0.950  14  109.5   8  180.0

connect 5 1

il.ff