Table 3.

The calculated 4'-¹⁸O BIEs due to hydrogen bonding to the 4'-keto-N1'H-OxyT tautomer. BIEs were calculated relative to the 4'-keto-N1'H-OxyT, as shown on the top, using ISOEFF98 and Gaussian09.

OWat-OOxyT Distance (R)	[4'-18O] BIEs
2.00 Å	0.9714
2.10 Å	0.9788
2.12 Å	0.9801
2.14 Å	0.9813
2.16 Å	0.9824
2.18 Å	0.9835
2.20 Å	0.9844
2.22 Å	0.9854
2.24 Å	0.9863
2.26 Å	0.9871
2.28 Å	0.9880
2.30 Å	0.9917
2.40 Å	0.9931
2.50 Å	0.9934
2.60 Å	0.9939
2.70 Å	0.9951
2.80 Å	0.9959
2.90 Å	0.9966
3.00 Å	0.9971