In contrast to xylene that had the attraction from the two nearly-orthogonal linkers in its top-5 fastest pathways at 298 K (complexation times: 12-41 ns; Table ; Figs and), dioxane and naphthalene had the attraction from the two nearly-parallel linkers in their fastest pathways at 298 K (complexation times: 3,668 and 5,729 ns; Table ; Figs. and). Consistent with the nature of p-p interactions , the Octacid4 conformation with two nearly-orthogonal aromatic linkers corresponded to the 5 th most populated conformation of apo Octacid4 in water, but the one with two nearly-parallel, face-to-face aromatic linkers corresponded to none of the top-10 most populated conformations of the aqueous apo Octacid4.