Therefore, this study aims to build on the approach used in our recent work by introducing an improved parameterization protocol. Instead of using atomistic simulations of SOM structures of VSOMM2 for the parameterization of the bonded interactions, we employ a conformer generation method known as Experimental-Torsion Basic Knowledge Distance Geometry (ETKDG) . Our new parameterization approach was benchmarked by constructing coarse-grained SOM systems representing various abundant HSs with compositions characterized by differing degrees of acidity, aromaticity, and common functional groups found in soils, thereby reflecting a general and realistic SOM. The rationale behind selecting these SOM systems is to capture the diversity and complexity of natural SOM, by providing realistic models that mimic its behavior under different environmental conditions. Simulations for each molecular model system with a specific chemical composition were conducted with varying levels of water content, enabling the evaluation of corresponding density and energetic properties and providing insights into molecular-level interactions and processes that occur in soil environments.