Hybrid Guanine/Cytosine (G^C) is a wellestablished motif that forms nanotubular architectures via selfassembly process. Six G/C motifs form the rosette through hydrogen bonding and the rosettes stack on top of each other through interaction to form the nanotubes. The chemophysical properties of the tube are featured by the arrangement of the substituents on the G/C motifs. A zinc chelating pyridyl group attached to G/C motif has been synthesized and the metallated compound showed linearly aggregated bundles of nanotubes. Extensive molecular modeling work using molecular orbital theory at the PM5 semi-empirical level has been performed on the motif. It is found that nanotubes of the 3- pyridyl substituted G^C motif traps zinc ions between the pyridyl groups of two adjacent rosettes of a single tube. A model has been suggested to explain the linear aggregation of the nanotubes.