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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 1.

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

graphic file with name nihms362113u1.jpg
ES TS1 INT1 TS2 INT1′ TS2′ INT2
D1 1.88 1.92 1.98 1.97 2.00 2.02 1.99
D2 1.90 1.79 1.73 1.72 1.70 1.68 1.69
D3 2.55 2.27 2.15 2.03 1.98 1.97 1.98
D4 2.86 2.03 1.55 1.39 1.37 1.35 1.33
D5 1.00 1.52 1.90 2.24 2.23 2.37 2.94
D6 1.78 1.11 1.04 1.02 1.02 1.18 2.73
D7 3.69 3.09 3.13 3.31 3.31 1.33 0.97
D8 1.36 1.42 1.54 2.09 2.30 2.39 2.64
D9 1.05 1.07 1.09 1.08 1.08 1.07 1.05
D10 1.74 1.60 1.56 1.59 1.59 1.67 1.71