# Water molecule. SPC/E geometry

3 atoms
2 bonds
1 angles

Coords

1    0.00000  -0.06461   0.00000
2    0.81649   0.51275   0.00000
3   -0.81649   0.51275   0.00000

Types

1        8   # O
2        9   # H
3        9   # H

Charges

1       -0.8476
2        0.4238
3        0.4238

Bonds

1   10      1      2
2   10      1      3

Angles

1   16      2      1      3