Poster of Participation in the LatinXChem X/Twitter Conference. Abstract: Palm oil by-products, such as empty fruit bunches (EFB), are valuable feedstocks for polymer composites (Momoh and Osofero, 2020). Solid palm oil biomass is viable for bio-oil, bioethanol and lignin, used in adhesives, composites and biofuels. Lignin, a key component of lignocellulose with cellulose and hemicellulose, is abundant in plant biomass (Beaucamp et al., 2022). It provides strength and rigidity, being the second most abundant biopolymer after cellulose. It is a complex polymer with a three-dimensional structure and various functional groups, depending on the material and method of production. Studies highlight the applications of lignin in the paper industry and its transformation into functional polymers with unique properties (Gao and Fatehi, 2019). In addition, lignin has been shown to improve the mechanical properties of bioplastics (Mariana et al., 2021). The objective is to develop a computational atomistic model based on experimental data of structural characterization of oil palm lignin, in order to improve the fabrication of biocomposites.