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. Author manuscript; available in PMC: 2013 Apr 10.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 6;8(4):1426–1435. doi: 10.1021/ct200810d

Table 2.

Key internuclear distances (D1 to D10, in angstrom) in the QM/MM-optimized geometries of the key states of the deacylation stage

graphic file with name nihms362113u2.jpg
INT2′ TS3 INT3 TS4 PD
D1 1.88 1.89 1.88 1.80 1.81
D2 1.62 1.57 1.56 1.64 1.68
D3 1.97 1.90 1.90 1.99 2.09
D4 2.55 1.79 1.63 1.40 1.35
D5 1.00 1.34 1.47 2.41 2.80
D6 1.65 1.15 1.09 1.26 1.72
D7 2.77 2.58 2.53 1.24 1.00
D8 1.34 1.42 1.46 1.95 2.50
D9 1.05 1.07 1.07 1.06 1.05
D10 1.66 1.58 1.56 1.62 1.69