A method for determination of molecular parameters for a configuration of a known single organic molecule embedded in an anisotropic environment generated by alignment media, said known single organic molecule comprising particles, is disclosed. The method comprising the steps of: a) Defining a three-dimensional grid that is aligned with the known atomic structure of the alignment medium; b) Placing the particles of the known single organic molecule on the respective grid points of the three-dimensional grid in relation to at least one assigned atom of the alignment medium; c) Determining the interaction between the particles of the single organic molecule and the alignment medium for a set of orientations and a plurality of configurations of the particles; d) Calculating anisotropic parameters obtainable by measuring with nuclear magnetic resonance (NMR) spectroscopy by use of the determined interactions for each of the plurality of configurations of the organic molecule.