Thus, we analyzed the number of hydrogen bonds formed by individual acceptor and donor groups and water molecules (Table ). The non-interdigitated single and double bilayer configurations showed clear differences in this regard, with MMG-6 forming more hydrogen bonds with water through its O4 and O5-H groups (Table ). These atom groups are located in the lipid acid moiety, which displays a different 3D configuration than the lipid acid moiety of MMG-1. The RDF results show that the hydrophilic moiety COMs are, on average, at a similar distance from each other, and no clear difference in this regard was found between the MMG analogs (Figure ). As expected, the interdigitated systems have the main RDF peak at a greater distance in comparison to the case of the non-interdigitated systems. None of the systems exhibit clear headgroup order, contrary to experimental results indicating molecular superlattices with MMG-1 headgroups. 11 This result could be, for instance, due to the system being kinetically trapped, and at a metastable state. The glycerol moiety vector's ACF rot s deviate slightly between the MMG stereoisomers. A sum of two exponential functions was found to fit all decay curves,