Here, we present a free web-accessible application,
developed in the JAVA programming language for
the calculation of vicinal coupling constant (3JH,H) of
organic molecules with the H-Csp3-Csp3-H fragment. This
JAVA applet is oriented to assist chemists in structural and
conformational analyses, allowing the user to calculate the
averaged 3JH,H values among conformers, according to its
Boltzmann populations. Thus, the CAL3JHH program uses
the Haasnoot-Leeuw-Altona equation, and, by reading the
molecule geometry from a protein data bank (PDB) file
format or from multiple pdb files, automatically detects all
the coupled hydrogens, evaluating the data needed for this
equation. Moreover, a "Graphical viewer" menu allows the
display of the results on the 3D molecule structure, as well
as the plotting of the Newman projection for the couplings.
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