# Carbon dioxide molecule. Interaction potential for CO2 taken from JCP, 120, 4877(2004).

3 atoms
2 bonds
1 angles

Coords

1    9.3201    9.3201    9.3201
2   10.4811    9.3201    9.3201
3    8.1591    9.3201    9.3201

Types

1        6
2        7
3        7

Charges

1        0.666
2       -0.333
3       -0.333

Bonds

1   5      1      2
2   5      1      3

Angles

1   5      2      1      3

Shake Flags

1 1
2 1
3 1

Shake Atoms

1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types

1 5 5 5
2 5 5 5
3 5 5 5

Special Bond Counts

1 2 0 0
2 1 1 0
3 1 1 0

Special Bonds

1 2  3
2 1  3
3 1  2