Several bond lengths were rescaled in the benchmark CG models, notably between particles mapped to aromatic rings and molecular cores, according to the MARTINI framework. Therefore, all Rg results of the main text are reported taking into account appropriate offsets for AA-mapped references. For SASA values, it is not possible to calculate a similar offset and SASA was not reported in cases where it was not relevant for evaluation. SASA were calculated using CG beads radii of 0.27 nm for standard MARTINI beads and 0.23 nm for small beads, using the double cubic lattice method 12 implemented in GROMACS. In the specific case of the NDI taken from the literature, all bond lengths were rescaled with respect to the AA-mapped reference trajectory for consistency between the CG representation of NDI aromatic rings and the CG representation of the cyclohexane solvent, which has rescaled bonds between CG particles in the MARTINI framework. Non-bonded interactions were tuned accordingly in this study.