We utilized 132 out of 137 asphaltene structures revealed by Schuler and co-workers from 497 AFM images of coal and petroleum asphaltenes. bonds are assigned as methyl groups to save computational cost while partially retaining the impact of side chains. Atoms or residues forming only one double bond with other atoms are replaced by carbonyl oxygen. Unknown atoms with a chemical valance of 3 are replaced with nitrogen atoms. Unknown atoms forming two σ-bonds are replaced with sulfur atoms, as sulfur has a larger atomic abundance than oxygen for asphaltenes from various sources. The fixed structures, together with their names and calculated properties, are listed in Table in our Supplementary Material.