Table 3.

ChelpG atomic charges computed on key atoms of the reaction (in e) and averaged electrostatic potentials (in kJ·mol⁻¹·e⁻¹) created by the environment in these atoms. Results obtained at M06-2X/MM level for the open and closed loop conformation

atoms	charges		electrostatic potential
	RC	TS	RC	TS
Open loop conformation
Cnic	0.631	0.148	−47.3 ± 20.0	−39.8 ± 18.1
HH	−0.051	0.154	32.5 ± 20.0	66.1 ±19.2
Cpyr	0.665	0.518	103.2 ± 24.3	152.5 ± 22.4
Opyr	−0.798	−1.025	146.9 ± 32.8	217.8 ± 28.8
Hp	0.361	0.349	36.4 ± 22.4	108.1 ± 25.2
NHis	0.029	0.109	−37.2 ± 21.7	10.3 ± 23.4
N1NADH	−0.451	−0.273	−70.2 ± 23.0	−70.6 ± 21.9
Closed loop conformation
Cnic	0.826	0.227	−60.3 ± 18.8	−64.9 ± 15.8
HH	−0.140	0.039	−8.3 ± 18.6	20.4 ± 17.0
Cpyr	0.547	0.588	100.7 ± 24.4	100.8 ± 21.4
Opyr	−0.666	−0.944	116.5 ± 30.1	130.9 ± 31.0
Hp	0.310	0.308	8.9 ± 21.9	42.0 ± 21.8
NHis	−0.034	−0.008	−81.9 ± 20.4	−62.8 ± 18.8
N1NADH	−0.625	−0.241	−104.6 ± 24.9	−135.8 ± 23.1