We compare binding modes sampled in simulations of 6TZ(1/2) and GVG(1/2) to the same crystallographic structure regardless of which tautomer we were simulating, since protons are not resolved in the crystal structures. The RMSD for each molecule to each crystallographic structure is denoted as XXXX-#; for example, 6TZ1-(0,1,2) is the comparison from the simulations of 6TZ1 against each of the 3 crystallographic binding modes.