Comparing two molecular structures by using half-normal probability plots

Abstract

Abstract To compare the molecular structures between colorless and colored forms of fluoran basic dyes, we developed a computer program COMPARE to compare two sets of isooriented orthogonal coordinates of atoms, intramolecular distances less than 4.65 Å and anisotropic displacement parameters by using half-normal probability plots. As a result the differences in the molecular structure between colorless and colored forms were observed with high sensitivity on all moieties of molecules, especially in hydrogens.