Table 2.

Key geometric parameters at the active site of the lisinopril-ACE complex

Bond length (Å) and bond angle (deg)	QM/MM MD	X-ray6
Zn···Nε2 (H383)	2.02±0.06	2.04
Zn···Nε2 (H387)	1.98±0.06	2.07
Zn···Oε1(E411)	2.06±0.07	1.99
Zn···O1	2.09±0.14	2.14
O2···Hε2(E384)	1.78±0.15	2.69
O9···Hζ1(K511)	1.59±0.09	2.93a
O9···Hη(Y520)	1.70±0.13	2.55b
O7···Hε2(H353)	1.97±0.25	2.76a
O1···Hη(Y523)	1.86±0.24	2.77b
H6···O(A354)	2.36±0.59	2.92
Oε2(E162)···Hζ(Lys)	1.81±0.30e	3.45
Cl···Zn	10.14±0.29	10.37
Cl···Hε(R522)	1.95±0.14	3.08c
Cl···H22(R522)	1.93±0.15	3.55c
Cl···Hη(Y224)	1.85±0.35	3.01d
Nε2(H383)···Zn···O1	110.4±8.1	116.8
Nε2(H387)···Zn···O1	125.2±7.8	123.0
Oε1(E411)···Zn···O1	104.2±8.3	98.8

^adistance between O and O atoms.

^bdistance between O and N atoms.

^cdistance between Cl and N atoms.

^ddistance between Cl and O atoms.

^eaveraged distance between O_ε2 and the H_ζ involved in hydrogen bonding.