Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

Table 7

Calculation of energy parameters by using molecular mechanics.

	Ligand Sams	Complex
Energy	0.15	68.7
Bond	0.64	4.94
Angle	5.22	58.92
Dihedral	8.41	7.3
Vdw	7.38	19.42
Stretch-bend	0.63	7.67
Electrostatic	−4.3	0.03
	Ligand Sae	Complex
Energy	1.96	55.3
Bond	0.85	2.5
Angle	5.7	50.61
Dihedral	8.6	2.96
Vdw	6.5	6.61
Stretch-bend	0.73	1.98
Electrostatic	5.85	0.32
	Ligand Saes	Complex
Energy	−4.8	67.12
Bond	0.73	4.9
Angle	5.33	58.9
Dihedral	7.55	8.55
Vdw	5.59	19.6
Stretch-bend	0.75	−7.6
Electrostatic	7.5	0.04

Units Kcal/mol.