Table 7. Selected AM1/OPLS-AA/TIP3P Nonbonded Distances (/Å) in 16 Transition Structures of COMT-Catalyzed Methyl Transfer.

TS	SSAM···HBZTyr	SMet···HMe	OAsp···HMe	OAsPD1/D2HMe
1	2.727	2.593	2.436	2.987
2	2.798	3.262	2.238	2.704
3	2.728	2.715	2.354	3.167
4	2.927	3.170	2.232	2.658
5	2.783	2.819	2.333	3.152
6	2.650	2.750	2.364	3.241
7	2.777	2.503	2.468	2.970
8	2.739	2.577	2.492	3.016
9	2.766	2.916	2.319	3.172
10	2.793	2.561	2.460	3.100
11	2.719	2.596	2.468	3.111
12	2.744	2.569	2.455	3.034
13	2.762	2.639	2.397	2.974
14	2.762	2.541	2.506	3.251
15	2.773	2.488	2.434	3.638
16	2.759	2.733	2.362	3.533
mean	2.76	2.71	2.39	3.11
SE	0.01	0.06	0.02	0.06