Table 2.

Selected torsion angles of the title molecule according to the quantum chemical calculations as compared to the experimental and docking data.

Torsion angle, deg	Conf1	Conf2	X-ray	Docking
N1–S2–C7–C8	103.7	-92.9	101.8	-98.1
C7–C8–C9–O5	70.1	46.3	76.5	55.0
C7–S2–N1–C11	71.7	-88.6	75.4	-56.0
C8–C9–O5–C10	171.5	173	179.7	83.0