In this work the interrelation of topological and quantum-chemical calculations with spatial structure of endo- and exo- bicycle/2.2.1/-hept-5-ene-2,3-dicarboxylic acids has been firstly shown. The theoretical-graph description of these molecules has been established on the basis of topological indices of information content of the graph relative to environs of k order (ICk), complete information content (TICk), structural information content (SICk), information content of binding (BICk) and complementary information content (CICk). Semi-empirical method MINDO was used for quantum-chemical calculations.