# dimer molecule 2 atoms 1 bonds Coords 1 0.00000 0.00000 0.00000 2 1.097685 0.00000 0.00000 Types 1 1 2 1 Bonds 1 1 1 2 Special Bond Counts 1 1 0 0 2 1 0 0 Special Bonds 1 2 2 1 Shake Flags 1 2 2 2 Shake Atoms 1 1 2 2 1 2 Shake Bond Types 1 1 2 1