All topologies defined for the CG models of the benchmark use exclusively bonds and angles defined between CG beads that are closely located on the AA molecular graph (i.e. no long-range bonds and angles between CG beads were used to artificially constraint flexibility of the CG models), except for molecules that contain flat cores and for the cyclic structures. For the BTT and porphyrin-based molecular models, longer range angles and dihedrals were defined to obtain flat structures of the cores. For β-Cyclodextrin and pillar [5]arene, longer-range angles were also used to obtain correct geometries of the central cyclic structures.