Inter-ring torsion

Molecular superimposition is the most critical step in any CoMFA study and it was therefore thoroughly studied by testing several different alignments. Benazoline was chosen as the template, since it is the most active ligand and has a relatively limited conformational mobility. Its lowest minimum energy conformer, in which the inter-ring torsion angle between naphtyl and imidazoline moieties is -32.3, was selected for the different molecular overlays. 

C—C (inter-ring) torsional dihedral angle between the two rings... 

The atomic numbering of the a-8T molecule is shown in Fig. 15 where it can be observed that the molecule is rigorously planar, the dihedral inter-ring torsion... 

Effects of inter-ring torsion and coplanarity of oligomers... 

In the definition of the inter-ring torsional angle two conventions are possible and are variously adopted by different authors. The trans and cis conformations can be described with 6-0 and 6-180 respectively or viceversa as 0=180 and 0=0 respectively. In this work we take 0= 180 and 0=0 for trans and cis conformation respectively. 

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