Accurate geometrical restraints for Watson-Crick base pairs.

Comparison of QM results (BJ) for isolated and WC-paired bases The differences of QM-calculated geometry between isolated and paired bases are quite significant, with RMSD( d ) of 0.010–0.018 Å and RMSD( a ) of 0.94–1.29° (Tables 2 ▸ , 3 ▸ , 4 ▸ , 5 ▸ , 6 ▸ and 7 ▸ ), except for adenine, where they have no significance, regardless of the reference base pair, AU or AT (Table 1 ▸ ).

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