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Structure of (a) the reactant state and (b) the transition state for the methylguanine alkylation by BPL as predicted using the M06-2X/6-311++G(d,p) level of theory. Carbon atoms are depicted in gray, oxygen atoms in red, nitrogen atoms in blue, and hydrogen atoms in white color. The orange dotted lines and the values represent the distances between reactive centers (dR and dTS) in angstroms.
