LAMMPS data file for water

3 atoms
2 bonds
1 angles

2 atom types
1 bond types
1 angle types

0.0 9.865 xlo xhi
0.0 9.865 ylo yhi
0.0 9.865 zlo zhi

Masses

1 15.9994
2 1.008

Pair Coeffs

1 0.102 3.188
2 0.000 0.000

Bond Coeffs

1 450 0.9572

Angle Coeffs

1 55.0 104.52

Atoms

1 0 1 -0.8340 4.890520 4.325756 3.842052
2 0 2 0.41700 3.893761 4.308535 3.950637
3 0 2 0.41700 4.946166 4.514250 2.851741

Bonds

1 1 1 2
2 1 1 3

Angles

1 1 2 1 3