Table 4.

Lowest average free energy clusters of the four organic ligands bound to TLN

Ligand	Cluster	Size	p	〈ΔG〉	〈ΔEelec〉	〈ΔEvdw〉	〈ΔG*des〉	Mol†	D‡; rmsd§
IPA	1	129	0.40	−10.71	−2.74	−12.44	4.48	IPA 8	0.6; 1.1
	2	30	0.06	−10.49	−2.32	−12.81	4.64	IPA 1	0.7; 2.1
	3	132	0.26	−10.31	−2.03	−12.23	3.96	IPA 5	1.0; 3.4
	4	90	0.06	−10.01	−1.29	−11.07	2.36	IPA 8	13.6; 15.9
ACN	1	69	0.77	−13.10	−1.37	−14.15	2.41	ACN 2	12.8; 14.6
	2	104	0.15	−11.89	−5.59	−13.23	6.92	ACN 1	3.2; 5.0
	3	251	0.06	−10.96	−1.92	−12.26	3.22	ACN 1	5.4; 7.1
	4	30	0.01	−10.75	−0.16	−13.26	2.67	ACN 1	0.6; 1.4
	5	98	0.01	−10.19	−0.63	−11.53	1.97	ACN 6; 1	17.6; 18.8
CCN	1	241	0.63	−10.42	−7.01	−7.14	3.73	CCN 1	2.0; 4.6
	2	75	0.06	−9.90	−1.60	−7.64	−0.66	CCN 1	18.4; 20.8
IPH	1	134	1.00	−28.43	−3.35	−18.05	−7.03	IPH 1	2.6; 3.0
	2	30	0.00	−25.58	−1.57	−18.05	−5.97	IPH 1	0.4; 1.9
	3	62	0.00	−23.33	−2.20	−8.70	−12.44	IPH 1	13.1; 16.0

^† Experimental molecule (10). 

^‡ Shortest distance (Å) between any ligand atom and the corresponding experimentally determined ligand atom (10). 

^§ Shortest rms deviation (Å) between any ligand molecule and the corresponding experimentally determined ligand molecule (10).