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. Author manuscript; available in PMC: 2012 Apr 7.
Published in final edited form as: J Phys Chem B. 2011 Mar 11;115(13):3725–3733. doi: 10.1021/jp200843s

Table I.

Key geometric parameters (Å) of the reactant complex (RC), transition state (TS), and product complex (PC) in both the NS and IP models.

NS Model IP Model
Distance (Å) RC TS PC RC TS PC
Sγ(C406)-Cζ(Sub) 3.64±0.13 2.53±0.22 1.90±0.04 3.34±0.33 2.38±0.19 1.89±0.06
Hγ(C406)- Sγ(C406) 1.34±0.03 2.57±0.16 2.67±0.11 - - -
Cγ(Sub)-Nη1(Sub) 1.34±0.02 1.45±0.06 1.58±0.06 1.33±0.12 1.41±0.07 1.57±0.07
Hγ(C406)- Nη1(Sub) 2.10±0.14 1.02±0.05 1.03±0.03 - - -
H11(Sub)-Oδ1(D280) 1.78±0.12 1.07±0.11 1.68±0.10 1.74±0.20 1.77±0.14 1.60±0.11
H21(Sub)- Oδ2(D280) 1.95±0.18 1.99±0.19 1.84±0.23 1.93±0.24 1.93±0.16 2.01±0.14
H22(Sub)- Oδ1(D166) 1.74±0.08 1.73±0.10 1.81±0.10 1.69±0.16 1.80±0.14 1.81±0.12
Hε(Sub)- Oδ2(D166) 1.75±0.08 1.95±0.19 1.91±0.13 1.78±0.23 1.85±0.17 1.76±0.10
H12(Sub)-Nδ(H278) 3.42±0.35 2.06±0.17 1.88±0.16 - - -
Hδ(H278)- Nη1(Sub) - - - 2.60±0.27 1.76±0.16 1.05±0.03
Hδ(H278)- Nδ(H278) - - - 1.10±0.09 1.07±0.07 1.92±0.16
Hε(H278)- Oε1(E224) 1.77±0.10 1.75±0.20 1.76±0.10 1.69±0.16 1.69±0.12 1.72±0.09