In our novel Smart Darting-inspired methodology, called Molecular Darting (MolDarting), the parameters that define a dart are defined by the internal torsions of the molecule, as well as a translational and rotational distance to a given configuration. The internal coordinates are described by a Z-matrix, which describes the molecule's configuration in terms of internal bond distances, angles, and dihedrals. For this case of MolDarting, we assume the bond and angle internal coordinates are invariant between ligand conformations, and that the dihedral internal coordinates are independent of one another. The translational distance is defined by the Euclidean distance between the first atom of the Z-matrix of the current configuration and the corresponding atomic positions of the given dart. We used Chemcoords 33 to generate the internal coordinates for our molecules of interest. The rotation matrix of the first three Zmatrix atoms of the ligand is calculated to each of the first three Z-matrix atoms of the references. The rotational distance is calculated by Eq 1, where R is the rotation matrix.