Cellulose nanocrystals (CNC) have great potential for polymer nanocomposite materials. However, a fundamental understanding of the CNC properties and their role in composite property enhancement is not currently available. To address this issue. we are developing atomic force microscopy (AFM) protocols combined with molecular dynamics (MD) and continuum modeling techniques that enable characterization of individual CNCs. AFM can be used to measure topography, pull-off force, stiffness and bending of CNCs. Which are then related using the models to physical, chemical, mechanical and deformation properties, respectively. This paper outlines the development of a fully atomistic model of an individual CNC and its validation by comparison of predicted geometric, energetic, and elastic properties of the material to previous modeling results and experimental measurements.