A1IER

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	sing	1.43Å	1.41Å
C2	C3	sing	1.51Å	1.50Å
C3	C4	doub	1.35Å	1.37Å	Aromatic
C4	N5	sing	1.36Å	1.35Å	Aromatic
N5	C6	sing	1.40Å	1.43Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
N5	N12	sing	1.29Å	1.35Å	Aromatic
N12	N13	doub	1.29Å	1.31Å	Aromatic
C2	C14	sing	1.51Å	1.51Å
C14	C15	doub	1.35Å	1.36Å	Aromatic
C15	C16	sing	1.41Å	1.41Å	Aromatic
C16	CL17	sing	1.74Å	1.74Å
C16	C18	doub	1.36Å	1.36Å	Aromatic
C18	C19	sing	1.41Å	1.41Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C20	N21	sing	1.33Å	1.37Å	Aromatic
N21	C22	doub	1.31Å	1.31Å	Aromatic
C22	N23	sing	1.36Å	1.37Å	Aromatic
N13	C3	sing	1.34Å	1.37Å	Aromatic
N23	C14	sing	1.37Å	1.42Å	Aromatic
C11	C6	sing	1.39Å	1.39Å	Aromatic
N23	C19	sing	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
O1	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C3	111.1°	109.5°
O1	C2	C14	111.7°	109.5°
C2	O1	H1	109.5°	114.0°
O1	C2	H2	107.1°	109.5°
C2	C3	C4	129.7°	126.7°
C3	C2	C14	114.5°	109.5°
C2	C3	N13	122.3°	126.7°
C3	C2	H2	106.0°	109.4°
C3	C4	N5	105.2°	106.1°
C4	C3	N13	108.0°	106.5°
C3	C4	H4	127.4°	126.9°
C4	N5	C6	129.0°	125.9°
C4	N5	N12	110.5°	108.1°
N5	C4	H4	127.4°	127.0°
N5	C6	C7	120.0°	120.1°
C6	N5	N12	120.5°	126.0°
N5	C6	C11	119.9°	120.1°
C6	C7	C8	119.5°	120.0°
C7	C6	C11	120.1°	119.8°
C6	C7	H7	120.3°	120.0°
C7	C8	C9	120.4°	120.0°
C8	C7	H7	120.2°	120.0°
C7	C8	H8	119.8°	120.0°
C8	C9	C10	119.9°	120.1°
C9	C8	H8	119.8°	120.0°
C8	C9	H9	120.0°	119.9°
C9	C10	C11	120.4°	120.0°
C9	C10	H10	119.8°	119.9°
C10	C9	H9	120.1°	120.0°
C10	C11	C6	119.6°	120.0°
C11	C10	H10	119.8°	120.0°
C10	C11	H11	120.2°	120.0°
N5	N12	N13	107.0°	110.3°
N12	N13	C3	109.3°	109.0°
C2	C14	C15	121.1°	119.8°
C2	C14	N23	121.0°	119.7°
C14	C2	H2	105.9°	109.5°
C14	C15	C16	121.2°	120.7°
C15	C14	N23	117.8°	120.5°
C14	C15	H15	119.4°	119.7°
C15	C16	CL17	118.7°	120.2°
C15	C16	C18	121.2°	119.7°
C16	C15	H15	119.4°	119.7°
CL17	C16	C18	120.1°	120.1°
C16	C18	C19	119.6°	119.2°
C16	C18	H18	120.2°	120.5°
C18	C19	C20	136.7°	133.7°
C18	C19	N23	118.9°	119.9°
C19	C18	H18	120.2°	120.4°
C19	C20	N21	111.3°	107.6°
C20	C19	N23	104.4°	106.4°
C19	C20	H20	124.4°	126.2°
C20	N21	C22	105.3°	109.9°
N21	C20	H20	124.4°	126.3°
N21	C22	N23	112.4°	109.2°
N21	C22	H22	123.8°	125.4°
C22	N23	C14	132.2°	133.1°
C22	N23	C19	106.5°	106.9°
N23	C22	H22	123.8°	125.4°
C14	N23	C19	121.3°	120.0°
C6	C11	H11	120.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	C14	127.6°	120.0°
O1	C2	C3	H2	116.0°	120.0°
O1	C2	C3	C4	105.1°	115.0°
O1	C2	C14	H2	116.2°	120.0°
O1	C2	C14	C15	139.7°	125.0°
O1	C2	C3	N13	74.5°	65.0°
O1	C2	C14	N23	39.4°	55.0°
C2	C3	C4	N13	179.6°	180.0°
C2	C3	C4	N5	179.8°	180.0°
C2	C3	N13	N12	179.7°	179.8°
C3	C2	C14	H2	116.4°	120.0°
C3	C2	C14	C15	93.0°	115.0°
C3	C2	C14	N23	87.9°	65.0°
C2	C3	C4	H4	0.2°	0.3°
C3	C2	O1	H1	180.0°	60.0°
C3	C4	N5	H4	180.0°	179.7°
C3	C4	N5	C6	179.6°	179.7°
C3	C4	N5	N12	0.3°	0.2°
C4	C3	N13	N12	0.1°	0.2°
C4	C3	C2	C14	127.3°	125.0°
C4	C3	C2	H2	10.9°	5.0°
C4	N5	C6	N12	179.2°	180.0°
C4	N5	C6	C7	37.2°	180.0°
C4	N5	N12	N13	0.3°	0.4°
N5	C4	C3	N13	0.2°	0.0°
C4	N5	C6	C11	141.4°	0.4°
N5	C6	C7	C11	178.6°	179.6°
N5	C6	C7	C8	179.2°	179.9°
N5	C6	C11	C10	179.2°	179.8°
C6	N5	N12	N13	179.6°	179.6°
C6	N5	C4	H4	0.4°	0.0°
N5	C6	C7	H7	0.8°	0.1°
N5	C6	C11	H11	0.8°	0.3°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.4°	0.0°
C7	C6	C11	C10	0.6°	0.6°
C7	C6	N5	N12	143.6°	0.0°
C6	C7	C8	H8	179.6°	179.9°
C7	C6	C11	H11	179.4°	180.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.0°
C8	C7	C6	C11	0.6°	0.3°
C7	C8	C9	H9	179.9°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.2°
C9	C8	C7	H7	179.6°	180.0°
C8	C9	C10	H10	179.9°	179.7°
C9	C10	C11	H10	180.0°	179.5°
C9	C10	C11	C6	0.3°	0.5°
C10	C9	C8	H8	179.9°	180.0°
C9	C10	C11	H11	179.7°	180.0°
C10	C11	C6	H11	180.0°	179.5°
C11	C10	C9	H9	179.9°	179.7°
N5	N12	N13	C3	0.1°	0.4°
N12	N5	C6	C11	37.8°	179.7°
N12	N5	C4	H4	179.7°	179.9°
C2	C14	C15	N23	179.1°	180.0°
C2	C14	C15	C16	179.6°	180.0°
C2	C14	N23	C22	0.8°	0.1°
C14	C2	C3	N13	53.2°	55.0°
C2	C14	N23	C19	179.6°	179.4°
C2	C14	C15	H15	0.4°	0.3°
C14	C2	O1	H1	50.8°	60.0°
C14	C15	C16	H15	180.0°	179.7°
C14	C15	C16	CL17	179.7°	179.7°
C14	C15	C16	C18	0.2°	0.3°
C15	C14	N23	C22	179.9°	179.9°
C15	C14	N23	C19	0.5°	0.6°
C15	C14	C2	H2	23.4°	5.0°
C15	C16	CL17	C18	179.9°	179.9°
C15	C16	C18	C19	0.2°	0.0°
C16	C15	C14	N23	0.5°	0.0°
C15	C16	C18	H18	179.9°	180.0°
CL17	C16	C18	C19	180.0°	179.9°
CL17	C16	C15	H15	0.3°	0.1°
CL17	C16	C18	H18	0.0°	0.1°
C16	C18	C19	H18	180.0°	180.0°
C16	C18	C19	C20	180.0°	180.0°
C16	C18	C19	N23	0.2°	0.6°
C18	C16	C15	H15	179.8°	180.0°
C18	C19	C20	N23	179.9°	179.5°
C18	C19	C20	N21	180.0°	180.0°
C18	C19	N23	C22	179.9°	179.6°
C18	C19	N23	C14	0.2°	0.9°
C18	C19	C20	H20	0.1°	0.8°
C19	C20	N21	H20	180.0°	179.2°
C19	C20	N21	C22	0.2°	0.8°
C20	C19	N23	C22	0.0°	0.0°
C20	C19	N23	C14	179.7°	179.6°
C20	C19	C18	H18	0.0°	0.0°
C20	N21	C22	N23	0.2°	0.8°
N21	C20	C19	N23	0.1°	0.5°
C20	N21	C22	H22	179.8°	179.9°
N21	C22	N23	H22	180.0°	179.1°
N21	C22	N23	C14	179.8°	179.0°
N21	C22	N23	C19	0.1°	0.4°
C22	N21	C20	H20	179.9°	180.0°
C22	N23	C14	C19	179.6°	179.4°
N13	C3	C4	H4	179.8°	179.7°
N13	C3	C2	H2	169.6°	175.0°
N23	C14	C15	H15	179.5°	179.7°
C14	N23	C22	H22	0.2°	0.1°
N23	C14	C2	H2	155.6°	175.0°
C11	C6	C7	H7	179.4°	179.7°
C6	C11	C10	H10	179.7°	180.0°
N23	C19	C20	H20	179.9°	179.7°
C19	N23	C22	H22	179.9°	179.5°
N23	C19	C18	H18	179.9°	179.4°
H7	C7	C8	H8	0.4°	0.1°
H8	C8	C9	H9	0.1°	0.1°
H10	C10	C9	H9	0.1°	0.3°
H10	C10	C11	H11	0.3°	0.5°
H1	O1	C2	H2	64.7°	180.0°

Release date:	2025-04-23
Definition date:	2024-06-14
Last modified:	2025-04-18
Release status:	REL
Processing site:	PDBE
Derived from:	9FON