An all-atom simulation of 500 benzene molecules at 300 K and 1 atm was conducted to parametrize the CG model, in which each benzene molecule was mapped to a single CG particle. Simulations of the same system were also carried out at 280, 320, 330 and 350 K to verify transferability of the CG model across thermodynamic conditions. The simulation time step was 2 fs. The total duration of each simulation was 25 ns, with data from the last 20 ns used for analysis. Atom coordinates, forces and torques from simulation at 300 K were output every 1000 time steps (2 ps) to produce a total of 10 000 simulation snapshots as input data for CG parametrization.