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. Author manuscript; available in PMC: 2011 Sep 8.
Published in final edited form as: J Am Chem Soc. 2010 Sep 8;132(35):12286–12298. doi: 10.1021/ja910342d

Table 4.

Bond order and bond length for NAD+ reactant state and optimal transition state structure and fully dissociated oxacarbenium for reaction catalyzed by Af2Sir2

Reactant state Optimal transition state Oxacarbenium ion
Bond Bond Length (Å) Bond Order Bond Length (Å) Bond Order Bond Length (Å) Bond Order
CN1′-NN1 1.533 0.824 2.65 0.0199 3.550 0.001
CN1′-ON4′ 1.381 1.101 1.265 1.621 1.256 1.671
CN1′-CN2′ 1.540 0.954 1.512 1.048 1.496 1.105
CN1′-HN1′ 1.092 0.993 1.084 1.020 1.089 1.003
CN2′-HN2′ 1.099 0.970 1.112 0.929 1.110 0.936
CN1′-Nu 0 0 2.65 0.016 3.480 0.001

Bond lengths and bond orders are determined for optimized structure of symmetric transition state which best matches experimental intrinsic KIEs and calculated KIE values as discussed in text. Bond orders are Pauling bond orders and are calculated by methods in experimental section.