Table 6. Torsion Angles (°) of the Optimized NxxCl isomers^a.

	α (°)	β (°)	δ (°)
NppCl	23.71	4.24	1.47
NpmCl	25.72	4.97	1.39
NpoCl	23.27	3.61	2.20
NmpCl	23.13	4.93	2.26
NmmCl	22.93	4.23	2.14
NmoCl	21.42	4.15	2.73
NopCl	0.00	0.00	0.00
NomCl	0.00	0.00	0.00
NooCl	0.00	0.00	0.00

^aAngle C26–C21–C1=O1 (N-ring) refers to α, C1–N1–C11–C12 (or Cl-ring) refers to β, and the O1=C1–N1–C11 amide linkage is the δ angle. All geometries are based on B3LYP/6-311++G(d,p) optimization in the gas phase.^66,67 The NppCl optimization was undertaken on the molecule but not the hydrate.