MestReJ 1.1

MestReJ is a free tool for the prediction of vicinal proton-proton 3J(HH) coupling constants. The program uses a Newman projection of the fragment under observation and a plot of the J values against the torsion angle HCC’H’. It implements the two kinds of generalized Karplus equations developed by the Altona’s group: the classical Haasnoot-de Leeuw-Altona equations and the more recent and precise Díez-Altona-Donders equations.