# H2O molecule for TIP4P/2005 water model 3 atoms 2 bonds 1 angles Coords 1 18.700947 29.874413 8.360378 2 17.999521 29.248674 8.179588 3 18.663353 30.494150 7.631857 Types 1 2 2 1 3 1 Bonds 1 1 1 2 2 1 1 3 Angles 1 1 2 1 3 Shake Flags 1 1 2 1 3 1 Shake Atoms 1 1 2 3 1 1 2 3 1 1 2 3 Shake Bond Types 1 1 1 1 2 1 1 1 3 1 1 1 Special Bond Counts 1 2 0 0 2 1 1 0 3 1 1 0 Special Bonds 1 2 3 2 1 3 3 1 2