The asymmetry of bCD and HbCD, as well as the asymmetry of some phenothiazine guests, necessitates accounting for binding modes where the phenothiazine alkyl amine side chains are occupying distinct primary and secondary face binding orientations, otherwise these may not interconvert at simulation time scales. The binding free energy of each binding mode can be calculated separately and the results combined to obtain an overall binding free energy of the the host-guest system. Most participants only modeled one binding mode, except ATM/FFENGINE/TIP3P/HREM (up to 8 binding modes depending on guest) and APR reference calculations (1 primary and 1 secondary binding mode). All methods obtained starting poses and structures via different docking software (GalaxyDock, MOE, OEDock, and Maestro).