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. Author manuscript; available in PMC: 2022 Apr 16.

Published in final edited form as: ACS Chem Biol. 2021 Mar 18;16(4):615–630. doi: 10.1021/acschembio.0c00784

Table 2.

Second-order perturbation energies of donor-acceptor NBO interactions for reactants and TS with CPP-115 and OV329


State	Inactivator	Donor NBO (i)	Acceptor NBO (j)	E² (kcal/mol)	Total (kcal/mol)

Reactants	CPP-115	σ(C_α-H)	π*(C₄’-N)(2)	3.17	6.20
	CPP-115	σ(C_α-H)	π*(C_β2-C_γ2)(2)	3.03	6.20

	OV329	σ(C_α-H)	π*(C₄’-N)(1)	1.00	7.87
		σ(C_α-H)	π*(C₄’-N)(2)	2.90
		σ(C_α-H)	π*(C_β2-C_γ2)(2)	1.92
		σ(C_α-H)	π* (C_β1-C_γ1)(2)	2.05

TS	CPP-115	LP(C_α)	π*(C₄’-N)(2)	59.70	90.11
	CPP-115	LP(C_α)	π*(C_β2-C_γ2)(2)	30.41	90.11

	OV329	LP(C_α)	π*(C₄’-N)(2)	44.61	92.00
		LP(C_α)	π*(C_β2-C_γ2)(2)	26.55
		LP(C_α)	π* (C_β1-C_γ1)(2)	2084