Table 3. Structural and Topological Parameters of ρ_BCP(r) in the Various H···B BCPs Detected in Wt–Residue Pairs, Mur–Wt Pairs, and Wt–Wt Pair Were Calculated at the M06-2X/6-31G** Level^a.

proton donor	proton acceptor	H-bond	d	∠	ρBCP	∇2ρBCP	HBCP	|EHB|
Wt8	Leu191	O–H1···O	2.49	148.25	0.0065	0.0263	–0.0040	6.34
Wt1	Asp193	O–H2···Oδ1	1.23	123.31	0.1519	0.1256	–0.3910	355.92
Wt3	Asp193	O–H1···Oδ2	2.23	172.62	0.0148	0.0351	–0.0115	13.91
Wt8	Asp193	O–H1···O	2.04	149.37	0.0189	0.0600	–0.0155	20.12
Wt6	Asn255	O–H2···Oδ1	1.86	130.73	0.0291	0.1145	–0.0257	34.99
Ala199	Wt1	Cβ–Hβ2···O	2.44	110.43	0.0134	0.0511	–0.0081	12.65
Ala199	Wt1	N–H···O	2.00	152.43	0.0267	0.0940	–0.0227	30.13
Met263	Wt3	N–H···O	1.58	146.95	0.0593	0.2194	–0.0603	76.74
Met263	Wt3	Cβ–Hβ3···O	1.99	119.79	0.0275	0.1066	–0.0237	32.42
Ile200	Wt6	N–H···O	2.22	146.91	0.0149	0.0457	–0.0123	15.78
Ile200	Wt6	Cβ–Hβ···O	2.50	128.75	0.0096	0.0334	–0.0061	8.99
Met263	Wt6	Cε–Hε3···O	2.41	136.36	0.0124	0.0394	–0.0087	11.97
His324	Wt8	Nε–Hε2···O	2.64	130.90	0.0066	0.0258	–0.0036	6.00
His325	Wt8	Nε–Hε2···O	2.05	162.16	0.0206	0.0584	–0.0178	21.97
Wt1	Mur	O–H2···O32	2.52	171.29	0.0065	0.0233	–0.0040	6.01
Wt3	Mur	O–H2···O32	2.01	158.90	0.0216	0.0635	–0.0182	22.87
Wt8	Mur	O–H2···O42	2.30	145.45	0.0110	0.0385	–0.0081	11.31
Mur	Wt3	O23–H23···O	2.64	170.93	0.0051	0.0203	–0.0026	4.49
Mur	Wt3	C35–H35···O	2.68	131.29	0.0064	0.0239	–0.0030	5.22
Wt6	Wt1	O–H1···O	1.99	112.61	0.0277	0.1101	–0.0240	33.15
Wt1	Wt6	O–H1···O	1.85	124.61	0.0333	0.1556	–0.0315	44.59

^aH-bond length (d) in angstrom (Å), H-bond angle (∠) in degree (°). All ρ_BCP, ∇²ρ_BCP, and H_BCP parameters are in atomic units (a.u.). |E_HB| is in kJ/mol.