#sample 3-atom molecule 3 atoms 2 bonds 1 angles 0 dihedrals Coords 1 0.0 0.0 0.0 2 1.0 0.0 0.0 3 1.0 1.0 0.0 Types 1 1 2 2 3 1 Bonds 1 1 1 2 2 1 2 3 Angles 1 1 1 2 3