Molecular dynamics simulations were performed for three liquid crystalline molecules, 4-cyano4' octyloxybip-henyl (8OCB), n-p-cyanobenzylidene-p-octyloxyaniline (CBOOA), and p-n-hexyloxybenzylidene-p' -aminobenzonitrile (HBAB). Simulation data were obtained for three liquid crystals in the nematic and isotropic phases to analyze their structural properties. The imine spacer group in the Schiff bases induces a stepped core structure in which the linearity is maintained. The distributions of the angles between some defined vectors imply that the core segments of CBOOA and HBAB are more floppy than the 8OCB core. The biaxialities, molecular dimensions, and molecular anisotropies were calculated. The results were compared for three mesogens in the nematic and isotropic phases.