LAMMPS data file generated by OpenBabel 3 atoms 2 bonds 1 angles 0 dihedrals 0 impropers 2 atom types 1 bond types 1 angle types 0 dihedral types 0 improper types -2.99592 1.33338 xlo xhi -2.99592 1.33338 ylo yhi -2.99592 1.33338 zlo zhi Masses 1 1.00794 # H 2 15.9994 # O Atoms 1 1 2 -0.82000 -2.20656 -0.31865 -0.02271 # O 2 1 1 0.41000 -2.49592 0.08631 0.83338 # H 3 1 1 0.41000 -1.21723 -0.30032 0.01603 # H Bonds 1 1 1 2 # O: H 2 1 1 3 # O: H Angles 1 1 3 1 2 # H: O: H