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Representative snapshots from the HREX simulations of 2 and 3 showing bridging water molecules. (a) In 2, the gt conformation at ω allows water to simultaneously form an H-bond to ring oxygen O5 and linkage oxygen O6 atom, (b) in 2, the gt conformation allows a water bridge between the ring oxygen O5′ and the linkage oxygen O6 atom, and (c) in 3, the gg conformation allows a water bridge between the two ring oxygen atoms O5 and O5′.
