A1I0Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.52Å
N1	C1	sing	1.35Å	1.35Å
N1	C3	sing	1.40Å	1.42Å
C1	O1	doub	1.21Å	1.22Å
C21	C3	doub	1.39Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C20	C6	doub	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.48Å
N2	C7	sing	1.35Å	1.38Å	Aromatic
N2	C8	doub	1.32Å	1.34Å	Aromatic
C7	C13	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.41Å	1.41Å	Aromatic
C8	N3	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.36Å	1.36Å	Aromatic
C13	N3	sing	1.37Å	1.39Å	Aromatic
C13	N4	sing	1.40Å	1.36Å
N3	C12	sing	1.37Å	1.37Å	Aromatic
C10	C11	sing	1.41Å	1.42Å	Aromatic
N4	C14	sing	1.40Å	1.41Å
C12	C11	doub	1.35Å	1.35Å	Aromatic
C14	C15	doub	1.39Å	1.38Å	Aromatic
C14	C19	sing	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C19	C18	doub	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.37Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
C2	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
N4	H11	sing	0.97Å	1.00Å
C15	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C17	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C20	H17	sing	1.08Å	1.08Å
C21	H18	sing	1.08Å	1.08Å
C2	CL1	sing	1.80Å	2.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	115.0°	120.0°
C2	C1	O1	120.4°	120.0°
C1	C2	H8	110.8°	109.5°
C1	C2	H9	110.8°	109.5°
C1	C2	CL1	104.1°	109.5°
C1	N1	C3	128.5°	120.0°
N1	C1	O1	124.6°	120.0°
C1	N1	H7	115.8°	120.0°
N1	C3	C21	120.7°	119.9°
N1	C3	C4	121.1°	119.9°
C3	N1	H7	115.8°	120.0°
C3	C21	C20	120.4°	120.0°
C21	C3	C4	118.2°	120.1°
C3	C21	H18	119.8°	120.0°
C21	C20	C6	122.0°	120.0°
C21	C20	H17	119.0°	120.1°
C20	C21	H18	119.8°	120.0°
C3	C4	C5	120.8°	120.1°
C3	C4	H1	119.6°	119.9°
C20	C6	C5	117.2°	119.9°
C20	C6	C7	119.9°	120.1°
C6	C20	H17	119.0°	120.0°
C4	C5	C6	121.5°	119.9°
C5	C4	H1	119.6°	120.0°
C4	C5	H2	119.3°	120.1°
C5	C6	C7	122.9°	120.1°
C6	C5	H2	119.3°	120.0°
C6	C7	N2	119.6°	126.0°
C6	C7	C13	130.8°	126.0°
C7	N2	C8	106.8°	109.3°
N2	C7	C13	109.6°	108.0°
N2	C8	C9	130.9°	132.0°
N2	C8	N3	110.7°	108.6°
C7	C13	N3	105.9°	106.8°
C7	C13	N4	131.1°	126.6°
C9	C8	N3	118.4°	119.5°
C8	C9	C10	119.1°	119.4°
C8	C9	H4	120.5°	120.3°
C8	N3	C13	107.0°	107.3°
C8	N3	C12	122.7°	120.4°
C9	C10	C11	120.6°	119.8°
C10	C9	H4	120.5°	120.3°
C9	C10	H5	119.7°	120.1°
N3	C13	N4	123.0°	126.5°
C13	N3	C12	130.3°	132.3°
C13	N4	C14	121.8°	120.0°
C13	N4	H11	119.1°	120.0°
N3	C12	C11	118.3°	120.6°
N3	C12	H6	120.8°	119.7°
C10	C11	C12	120.9°	120.3°
C10	C11	H3	119.5°	119.8°
C11	C10	H5	119.7°	120.1°
N4	C14	C15	121.5°	120.0°
N4	C14	C19	118.9°	120.1°
C14	N4	H11	119.1°	120.0°
C12	C11	H3	119.6°	119.8°
C11	C12	H6	120.8°	119.7°
C15	C14	C19	119.6°	119.9°
C14	C15	C16	119.8°	119.9°
C14	C15	H12	120.1°	120.1°
C14	C19	C18	119.9°	119.9°
C14	C19	H16	120.0°	120.1°
C15	C16	C17	120.4°	120.1°
C16	C15	H12	120.1°	120.1°
C15	C16	H13	119.8°	119.9°
C19	C18	C17	120.3°	120.1°
C19	C18	H15	119.8°	120.0°
C18	C19	H16	120.0°	120.0°
C16	C17	C18	119.9°	120.1°
C17	C16	H13	119.8°	120.0°
C16	C17	H14	120.1°	119.9°
C18	C17	H14	120.0°	119.9°
C17	C18	H15	119.8°	119.9°
H8	C2	H9	109.5°	109.5°
H8	C2	CL1	110.8°	109.5°
H9	C2	CL1	110.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	O1	178.7°	180.0°
C2	C1	N1	C3	175.8°	174.0°
C2	C1	N1	H7	4.2°	6.1°
C1	C2	H8	H9	122.5°	120.0°
C1	C2	H8	CL1	115.0°	120.0°
C1	C2	H9	CL1	115.0°	120.0°
C1	N1	C3	H7	180.0°	180.0°
C1	N1	C3	C21	157.3°	153.3°
C1	N1	C3	C4	23.3°	26.6°
N1	C1	C2	H8	41.9°	60.0°
N1	C1	C2	H9	163.6°	60.0°
N1	C1	C2	CL1	77.2°	180.0°
C3	N1	C1	O1	2.9°	6.1°
N1	C3	C21	C4	179.3°	179.9°
N1	C3	C21	C20	179.3°	179.5°
N1	C3	C4	C5	180.0°	180.0°
N1	C3	C4	H1	0.0°	0.3°
N1	C3	C21	H18	0.7°	0.0°
O1	C1	N1	H7	177.1°	173.9°
O1	C1	C2	H8	139.4°	120.0°
O1	C1	C2	H9	17.6°	120.0°
O1	C1	C2	CL1	101.5°	0.0°
C3	C21	C20	H18	180.0°	179.5°
C3	C21	C20	C6	1.4°	0.8°
C21	C3	C4	C5	0.7°	0.0°
C21	C3	C4	H1	179.4°	179.8°
C21	C3	N1	H7	22.7°	26.6°
C3	C21	C20	H17	178.6°	179.7°
C20	C21	C3	C4	0.0°	0.5°
C21	C20	C6	H17	180.0°	179.5°
C21	C20	C6	C5	1.9°	0.6°
C21	C20	C6	C7	179.3°	179.5°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.1°	0.2°
C3	C4	C5	H2	179.9°	179.8°
C4	C3	N1	H7	156.7°	153.4°
C4	C3	C21	H18	179.9°	180.0°
C20	C6	C5	C4	1.1°	0.1°
C20	C6	C5	C7	178.8°	180.0°
C20	C6	C7	N2	14.3°	144.7°
C20	C6	C7	C13	166.0°	35.0°
C20	C6	C5	H2	178.8°	179.9°
C6	C20	C21	H18	178.6°	179.7°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	179.9°	180.0°
C5	C6	C7	N2	164.4°	35.2°
C5	C6	C7	C13	15.3°	145.0°
C6	C5	C4	H1	179.9°	180.0°
C5	C6	C20	H17	178.1°	179.9°
C6	C7	N2	C13	179.7°	179.8°
C6	C7	N2	C8	179.9°	179.9°
C6	C7	C13	N3	179.9°	180.0°
C6	C7	C13	N4	2.0°	0.3°
C7	C6	C5	H2	0.1°	0.0°
C7	C6	C20	H17	0.7°	0.0°
C7	N2	C8	C9	179.4°	179.9°
C7	N2	C8	N3	0.1°	0.4°
N2	C7	C13	N3	0.2°	0.2°
N2	C7	C13	N4	178.3°	180.0°
C8	N2	C7	C13	0.2°	0.4°
N2	C8	C9	N3	179.5°	179.7°
N2	C8	C9	C10	179.9°	180.0°
N2	C8	N3	C13	0.0°	0.2°
N2	C8	N3	C12	179.4°	179.9°
N2	C8	C9	H4	0.1°	0.3°
C7	C13	N3	C8	0.1°	0.0°
C7	C13	N3	N4	178.3°	179.7°
C7	C13	N3	C12	179.3°	179.7°
C7	C13	N4	C14	62.6°	122.9°
C7	C13	N4	H11	117.4°	57.0°
C8	C9	C10	H4	180.0°	179.8°
C9	C8	N3	C13	179.6°	180.0°
C9	C8	N3	C12	0.1°	0.3°
C8	C9	C10	C11	0.9°	0.0°
C8	C9	C10	H5	179.1°	180.0°
N3	C8	C9	C10	0.6°	0.3°
C8	N3	C13	C12	179.4°	179.7°
C8	N3	C13	N4	178.4°	179.7°
C8	N3	C12	C11	0.6°	0.0°
N3	C8	C9	H4	179.4°	180.0°
C8	N3	C12	H6	179.4°	180.0°
C9	C10	C11	H5	180.0°	180.0°
C9	C10	C11	C12	0.5°	0.3°
C9	C10	C11	H3	179.5°	180.0°
N3	C13	N4	C14	115.2°	57.4°
C13	N3	C12	C11	179.9°	179.7°
C13	N3	C12	H6	0.1°	0.4°
N3	C13	N4	H11	64.7°	122.7°
N4	C13	N3	C12	1.0°	0.1°
C13	N4	C14	H11	180.0°	179.9°
C13	N4	C14	C15	157.8°	150.5°
C13	N4	C14	C19	20.8°	29.8°
N3	C12	C11	C10	0.3°	0.3°
N3	C12	C11	H6	180.0°	180.0°
N3	C12	C11	H3	179.7°	180.0°
C10	C11	C12	H3	180.0°	179.7°
C11	C10	C9	H4	179.1°	179.7°
C10	C11	C12	H6	179.7°	179.7°
N4	C14	C15	C19	178.5°	179.8°
N4	C14	C15	C16	178.6°	179.8°
N4	C14	C19	C18	178.7°	179.7°
N4	C14	C15	H12	1.4°	0.3°
N4	C14	C19	H16	1.3°	0.2°
C12	C11	C10	H5	179.5°	179.7°
C14	C15	C16	H12	180.0°	179.9°
C15	C14	C19	C18	0.1°	0.0°
C14	C15	C16	C17	0.1°	0.0°
C15	C14	N4	H11	22.3°	29.6°
C14	C15	C16	H13	179.9°	180.0°
C15	C14	C19	H16	179.9°	180.0°
C19	C14	C15	C16	0.1°	0.0°
C14	C19	C18	H16	180.0°	179.9°
C14	C19	C18	C17	0.1°	0.0°
C19	C14	N4	H11	159.2°	150.1°
C19	C14	C15	H12	179.9°	179.9°
C14	C19	C18	H15	179.9°	180.0°
C15	C16	C17	H13	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H14	179.9°	180.0°
C19	C18	C17	C16	0.1°	0.0°
C19	C18	C17	H15	180.0°	180.0°
C19	C18	C17	H14	179.9°	180.0°
C16	C17	C18	H14	180.0°	180.0°
C17	C16	C15	H12	179.9°	179.9°
C16	C17	C18	H15	179.9°	180.0°
C18	C17	C16	H13	179.9°	180.0°
C17	C18	C19	H16	179.9°	180.0°
H1	C4	C5	H2	0.0°	0.0°
H3	C11	C10	H5	0.5°	0.0°
H3	C11	C12	H6	0.2°	0.0°
H4	C9	C10	H5	0.9°	0.3°
H8	C2	H9	CL1	122.5°	120.0°
H12	C15	C16	H13	0.1°	0.0°
H13	C16	C17	H14	0.1°	0.0°
H14	C17	C18	H15	0.1°	0.0°
H15	C18	C19	H16	0.1°	0.1°
H17	C20	C21	H18	1.4°	0.2°

Release date:	2025-07-30
Definition date:	2025-01-31
Last modified:	2025-07-25
Release status:	REL
Processing site:	PDBE
Derived from:	9I72