# Water molecule.

3 atoms
2 bonds
1 angles

Coords

1    0 0 0
2    0.9584 0 0
3    -0.23996 0.92787 0

Types

1        1
2        2
3        2

Charges

1       -1.1128
2        0.5564
3        0.5564

Bonds

1   1      1      2
2   1      1      3

Angles

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

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