A1E5A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O9	C12	doub	1.22Å	1.22Å
C12	N13	sing	1.34Å	1.35Å
C12	C11	sing	1.41Å	1.41Å
N8	C11	sing	1.40Å	1.37Å
N13	C16	sing	1.38Å	1.39Å
C11	C10	doub	1.39Å	1.34Å
N21	C20	sing	1.34Å	1.32Å	Aromatic
N21	N22	sing	1.40Å	1.36Å	Aromatic
C20	C2	doub	1.38Å	1.41Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.41Å	1.41Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C10	C15	sing	1.47Å	1.44Å
C10	C7	sing	1.47Å	1.48Å
C2	C7	sing	1.47Å	1.39Å	Aromatic
C2	C3	sing	1.47Å	1.40Å	Aromatic
N22	C3	doub	1.32Å	1.35Å	Aromatic
C15	C14	doub	1.39Å	1.41Å	Aromatic
C7	C6	doub	1.39Å	1.39Å	Aromatic
C18	C24	sing	1.51Å	1.50Å
C18	N19	doub	1.32Å	1.34Å	Aromatic
C3	C4	sing	1.41Å	1.38Å	Aromatic
C14	N19	sing	1.32Å	1.30Å	Aromatic
C14	CL23	sing	1.74Å	1.74Å
C6	C5	sing	1.39Å	1.38Å	Aromatic
C4	C5	doub	1.36Å	1.37Å	Aromatic
C4	F1	sing	1.35Å	1.33Å
C17	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C24	H3	sing	1.09Å	1.10Å
C24	H4	sing	1.09Å	1.10Å
C24	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
N13	H8	sing	0.97Å	1.00Å
N21	H9	sing	0.97Å	1.00Å
N8	H10	sing	0.97Å	1.00Å
N8	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	C12	N13	122.6°	119.1°
O9	C12	C11	122.0°	119.1°
N13	C12	C11	115.4°	121.8°
C12	N13	C16	124.7°	121.4°
C12	N13	H8	117.7°	119.3°
C12	C11	N8	115.7°	120.1°
C12	C11	C10	122.9°	119.8°
N8	C11	C10	121.4°	120.1°
C11	N8	H10	109.5°	120.0°
C11	N8	H11	109.5°	120.0°
N13	C16	C17	121.2°	121.7°
N13	C16	C15	118.6°	120.1°
C16	N13	H8	117.7°	119.3°
C11	C10	C15	120.7°	118.0°
C11	C10	C7	117.9°	121.0°
C20	N21	N22	106.1°	109.8°
N21	C20	C2	111.3°	107.9°
N21	C20	H2	124.3°	126.1°
C20	N21	H9	126.9°	125.0°
N21	N22	C3	111.5°	108.9°
N22	N21	H9	127.0°	125.1°
C20	C2	C7	136.5°	135.1°
C20	C2	C3	104.5°	106.6°
C2	C20	H2	124.3°	126.0°
C17	C16	C15	120.1°	118.2°
C16	C17	C18	119.2°	118.8°
C16	C17	H1	120.4°	120.6°
C16	C15	C10	116.7°	118.9°
C16	C15	C14	114.5°	119.2°
C17	C18	C24	122.3°	119.2°
C17	C18	N19	121.4°	121.6°
C18	C17	H1	120.4°	120.6°
C15	C10	C7	121.4°	121.0°
C10	C15	C14	128.9°	121.8°
C10	C7	C2	121.0°	120.7°
C10	C7	C6	118.9°	120.7°
C7	C2	C3	119.1°	118.3°
C2	C7	C6	120.1°	118.6°
C2	C3	N22	106.6°	106.7°
C2	C3	C4	118.9°	118.6°
N22	C3	C4	134.5°	134.7°
C15	C14	N19	125.6°	120.0°
C15	C14	CL23	121.4°	120.0°
C7	C6	C5	120.7°	121.3°
C7	C6	H7	119.7°	119.4°
C24	C18	N19	116.4°	119.2°
C18	C24	H3	109.5°	109.5°
C18	C24	H4	109.5°	109.5°
C18	C24	H5	109.4°	109.5°
C18	N19	C14	119.2°	122.2°
C3	C4	C5	122.6°	120.6°
C3	C4	F1	118.2°	119.7°
N19	C14	CL23	113.0°	120.0°
C6	C5	C4	118.6°	122.6°
C6	C5	H6	120.7°	118.7°
C5	C6	H7	119.7°	119.3°
C5	C4	F1	119.1°	119.7°
C4	C5	H6	120.7°	118.7°
H3	C24	H4	109.5°	109.4°
H3	C24	H5	109.5°	109.4°
H4	C24	H5	109.5°	109.5°
H10	N8	H11	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	C12	N13	C11	179.0°	179.1°
O9	C12	C11	N8	6.1°	0.3°
O9	C12	N13	C16	168.6°	180.0°
O9	C12	C11	C10	171.3°	179.6°
O9	C12	N13	H8	11.4°	0.9°
N13	C12	C11	N8	172.9°	179.4°
C12	N13	C16	H8	180.0°	179.1°
N13	C12	C11	C10	9.6°	0.6°
C12	N13	C16	C17	172.2°	179.4°
C12	N13	C16	C15	6.9°	0.6°
C12	C11	N8	C10	177.5°	179.9°
C11	C12	N13	C16	12.4°	0.9°
C12	C11	C10	C15	1.6°	0.1°
C12	C11	C10	C7	179.9°	179.7°
C11	C12	N13	H8	167.6°	180.0°
C12	C11	N8	H10	180.0°	180.0°
C12	C11	N8	H11	60.0°	0.1°
N8	C11	C10	C15	179.0°	180.0°
N8	C11	C10	C7	2.8°	0.4°
C11	N8	H10	H11	120.0°	180.0°
N13	C16	C17	C15	179.0°	180.0°
N13	C16	C17	C18	178.0°	180.0°
N13	C16	C15	C10	1.8°	0.0°
N13	C16	C15	C14	178.8°	180.0°
N13	C16	C17	H1	2.0°	0.0°
C11	C10	C15	C16	4.2°	0.3°
C11	C10	C15	C7	178.2°	179.7°
C11	C10	C7	C2	87.1°	74.7°
C11	C10	C15	C14	176.5°	179.7°
C11	C10	C7	C6	89.5°	105.2°
C10	C11	N8	H10	2.5°	0.1°
C10	C11	N8	H11	117.5°	180.0°
C20	N21	N22	H9	180.0°	179.7°
N21	C20	C2	H2	180.0°	179.8°
N21	C20	C2	C7	179.7°	179.8°
N21	C20	C2	C3	0.8°	0.2°
C20	N21	N22	C3	0.7°	0.3°
N22	N21	C20	C2	0.9°	0.3°
N21	N22	C3	C2	0.2°	0.1°
N21	N22	C3	C4	179.4°	179.8°
N22	N21	C20	H2	179.1°	179.9°
C20	C2	C7	C10	2.6°	0.0°
C20	C2	C7	C3	178.7°	180.0°
C20	C2	C3	N22	0.4°	0.1°
C20	C2	C7	C6	179.2°	180.0°
C20	C2	C3	C4	179.0°	180.0°
C2	C20	N21	H9	179.1°	180.0°
C16	C17	C18	H1	180.0°	180.0°
C17	C16	C15	C10	179.1°	180.0°
C17	C16	C15	C14	0.3°	0.0°
C16	C17	C18	C24	180.0°	180.0°
C16	C17	C18	N19	1.1°	0.0°
C17	C16	N13	H8	7.8°	0.3°
C15	C16	C17	C18	1.0°	0.0°
C16	C15	C10	C14	179.2°	179.9°
C16	C15	C10	C7	174.0°	180.0°
C16	C15	C14	N19	0.6°	0.1°
C16	C15	C14	CL23	178.9°	180.0°
C15	C16	C17	H1	179.0°	180.0°
C15	C16	N13	H8	173.1°	179.7°
C17	C18	C24	N19	179.0°	180.0°
C17	C18	N19	C14	0.2°	0.1°
C17	C18	C24	H3	179.0°	90.0°
C17	C18	C24	H4	59.0°	150.0°
C17	C18	C24	H5	61.0°	30.0°
C15	C10	C7	C2	94.7°	105.0°
C15	C10	C7	C6	88.7°	75.1°
C10	C15	C14	N19	179.9°	180.0°
C10	C15	C14	CL23	1.8°	0.1°
C10	C7	C2	C6	176.6°	179.9°
C10	C7	C2	C3	178.7°	179.9°
C7	C10	C15	C14	5.3°	0.1°
C10	C7	C6	C5	179.4°	180.0°
C10	C7	C6	H7	0.6°	0.1°
C7	C2	C3	N22	179.4°	180.0°
C7	C2	C3	C4	0.1°	0.0°
C2	C7	C6	C5	2.8°	0.1°
C7	C2	C20	H2	0.4°	0.0°
C2	C7	C6	H7	177.2°	180.0°
C2	C3	N22	C4	179.2°	179.9°
C3	C2	C7	C6	2.2°	0.0°
C2	C3	C4	C5	1.8°	0.1°
C2	C3	C4	F1	179.9°	179.9°
C3	C2	C20	H2	179.2°	180.0°
N22	C3	C4	C5	179.0°	180.0°
N22	C3	C4	F1	0.7°	0.0°
C3	N22	N21	H9	179.3°	180.0°
C15	C14	N19	C18	0.6°	0.1°
C15	C14	N19	CL23	178.4°	179.9°
C7	C6	C5	H7	180.0°	180.0°
C7	C6	C5	C4	1.0°	0.0°
C7	C6	C5	H6	179.0°	179.9°
C24	C18	N19	C14	179.3°	179.9°
C24	C18	C17	H1	0.0°	0.0°
C18	C24	H3	H4	120.0°	120.0°
C18	C24	H3	H5	120.0°	120.0°
C18	C24	H4	H5	120.0°	120.1°
C18	N19	C14	CL23	179.0°	180.0°
N19	C18	C17	H1	178.9°	180.0°
N19	C18	C24	H3	0.0°	90.0°
N19	C18	C24	H4	120.0°	30.0°
N19	C18	C24	H5	120.0°	150.0°
C3	C4	C5	C6	1.3°	0.0°
C3	C4	C5	F1	178.3°	180.0°
C3	C4	C5	H6	178.7°	180.0°
C6	C5	C4	H6	180.0°	180.0°
C6	C5	C4	F1	179.5°	180.0°
C4	C5	C6	H7	179.0°	180.0°
F1	C4	C5	H6	0.4°	0.0°
H2	C20	N21	H9	0.9°	0.2°
H3	C24	H4	H5	120.0°	119.9°
H6	C5	C6	H7	1.0°	0.0°

Release date:	2026-03-25
Definition date:	2026-02-09
Last modified:	2026-03-20
Release status:	REL
Processing site:	PDBC
Derived from:	23ES