1. Read in a 3D mol or SD file (File -> Open or File -> Recent Files 1) containing the molecule. This needs to have reasonably accurate 3D coordinates. You can obtain such a file from e.g. a crystal structure, or if that is not available, from molecular modelling calculations. Remember, that couplings are very sensitive to the conformation, so you may have to explore several conformations to see which one actually matches.

  2. Calculate NOE's for pairs of atoms

    • Double-click on first atom, Double-click on second atom. The calculated nOe appears in the Table.
    • Parameters controlling the calculation are set in the 'NOE Table' 'Parameters' tab (see more details).
    • The NOEs can be normalised to a reference NOE, selected by highlighting one row and pressing the 'Ref' button. For other option on referencing, see the 'NOE Table' 'Parameters' tab (see more details).
  3. Calculate coupling constants for pairs of atoms

    • Double-click on first atom, single-click on second and third atom in the torsion which describes the coupling, and finally double click on the fourth atom. The calculated J-value appears in the Couple Table.
    • The 'Couple Table' 'Parameters' tab contains information about the J-coupling calculations, and it is possible to select the equation used for 3JCH calculations (see more details).