Table 4. Torsion angles (°) comparison for X-ray, ab initio and docking data.

Torsion angle	X-ray	M062x/cc-pVDZ	5E0I	5GMZ	5WRE	5T2P
O2—S1—N4—C6	83.5 (2)	78.7	93.13	93.2	93.1	137.4
C5—C8—O5—C9	178.4 (2)	178.9	−112.9	−79.3	−110.4	−163.1
S1—N3—C3—C2	−71.7 (2)	−71.5	−148.5	−126.7	−172.5	−80
O1—C1—C11—C14	57.8 (3)	49.9	50.1	−112.9	9.8	52.8