A1JY8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.20Å
C2	C3	sing	1.47Å	1.47Å
C3	C4	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.37Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.37Å	1.38Å	Aromatic
C6	O9	sing	1.36Å	1.40Å
O9	C10	sing	1.36Å	1.39Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	O16	sing	1.36Å	1.36Å
C13	C17	sing	1.51Å	1.51Å
C17	C18	sing	1.53Å	1.54Å
C18	C19	sing	1.53Å	1.53Å
C19	C20	sing	1.53Å	1.52Å
C20	C21	sing	1.53Å	1.52Å
C21	C22	sing	1.53Å	1.51Å
C8	C3	sing	1.40Å	1.40Å	Aromatic
C15	C10	sing	1.39Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C17	H17B	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C22	H22C	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
O16	H16	sing	0.97Å	0.95Å
C18	H18B	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C19	H19B	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C3	125.2°	120.0°
O1	C2	H2	117.4°	120.0°
C2	C3	C4	120.3°	120.1°
C2	C3	C8	121.4°	120.1°
C3	C2	H2	117.4°	120.0°
C3	C4	C5	121.2°	119.9°
C4	C3	C8	118.2°	119.8°
C3	C4	H4	119.4°	120.1°
C4	C5	C6	119.8°	120.1°
C5	C4	H4	119.4°	120.1°
C4	C5	H5	120.1°	119.9°
C5	C6	C7	120.1°	120.2°
C5	C6	O9	120.9°	119.9°
C6	C5	H5	120.1°	120.0°
C6	C7	C8	119.7°	120.1°
C7	C6	O9	118.9°	119.9°
C6	C7	H7	120.2°	119.9°
C7	C8	C3	121.2°	119.9°
C8	C7	H7	120.1°	120.0°
C7	C8	H8	119.5°	120.1°
C6	O9	C10	120.6°	118.0°
O9	C10	C11	122.0°	120.1°
O9	C10	C15	118.1°	120.1°
C10	C11	C12	119.7°	120.0°
C11	C10	C15	119.9°	119.8°
C10	C11	H11	120.2°	120.0°
C11	C12	C13	121.2°	120.2°
C12	C11	H11	120.1°	120.0°
C11	C12	H12	119.4°	119.9°
C12	C13	C14	118.9°	120.1°
C12	C13	C17	120.6°	120.0°
C13	C12	H12	119.4°	119.9°
C13	C14	C15	120.8°	120.0°
C14	C13	C17	120.5°	119.9°
C13	C14	H14	119.6°	120.0°
C14	C15	O16	119.5°	120.1°
C14	C15	C10	119.5°	119.8°
C15	C14	H14	119.6°	120.0°
O16	C15	C10	121.0°	120.1°
C15	O16	H16	109.5°	114.0°
C13	C17	C18	111.8°	109.4°
C13	C17	H17B	108.9°	109.5°
C13	C17	H17A	108.9°	109.5°
C17	C18	C19	113.9°	109.4°
C18	C17	H17B	108.9°	109.5°
C18	C17	H17A	108.9°	109.5°
C17	C18	H18B	108.3°	109.5°
C17	C18	H18A	108.3°	109.5°
C18	C19	C20	113.8°	109.5°
C19	C18	H18B	108.4°	109.4°
C19	C18	H18A	108.4°	109.5°
C18	C19	H19B	108.4°	109.5°
C18	C19	H19A	108.4°	109.4°
C19	C20	C21	114.5°	109.5°
C19	C20	H20A	108.2°	109.5°
C19	C20	H20B	108.2°	109.4°
C20	C19	H19B	108.4°	109.5°
C20	C19	H19A	108.4°	109.4°
C20	C21	C22	113.9°	109.4°
C21	C20	H20A	108.2°	109.5°
C21	C20	H20B	108.2°	109.4°
C20	C21	H21B	108.4°	109.4°
C20	C21	H21A	108.4°	109.4°
C22	C21	H21B	108.3°	109.5°
C22	C21	H21A	108.3°	109.5°
C21	C22	H22C	109.5°	109.5°
C21	C22	H22A	109.5°	109.5°
C21	C22	H22B	109.5°	109.5°
C3	C8	H8	119.4°	120.0°
H17B	C17	H17A	109.4°	109.5°
H20A	C20	H20B	109.5°	109.5°
H21B	C21	H21A	109.5°	109.5°
H22C	C22	H22A	109.5°	109.4°
H22C	C22	H22B	109.4°	109.4°
H22A	C22	H22B	109.4°	109.5°
H18B	C18	H18A	109.5°	109.5°
H19B	C19	H19A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	H2	180.0°	180.0°
O1	C2	C3	C4	178.4°	0.5°
O1	C2	C3	C8	1.1°	180.0°
C2	C3	C4	C8	177.4°	179.5°
C2	C3	C4	C5	177.2°	180.0°
C2	C3	C8	C7	177.3°	180.0°
C2	C3	C4	H4	2.8°	0.3°
C2	C3	C8	H8	2.7°	0.2°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	0.2°	0.3°
C4	C3	C8	C7	0.1°	0.5°
C3	C4	C5	H5	179.9°	179.7°
C4	C3	C8	H8	179.9°	179.7°
C4	C3	C2	H2	1.6°	179.4°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.6°	0.0°
C4	C5	C6	O9	176.1°	180.0°
C5	C4	C3	C8	0.1°	0.5°
C5	C6	C7	O9	176.8°	180.0°
C5	C6	C7	C8	0.7°	0.0°
C5	C6	O9	C10	3.5°	112.3°
C6	C5	C4	H4	179.9°	180.0°
C5	C6	C7	H7	179.3°	179.9°
C6	C7	C8	H7	180.0°	180.0°
C7	C6	O9	C10	173.3°	67.7°
C6	C7	C8	C3	0.3°	0.2°
C7	C6	C5	H5	179.5°	180.0°
C6	C7	C8	H8	179.7°	179.9°
C8	C7	C6	O9	176.1°	180.0°
C7	C8	C3	H8	180.0°	179.8°
C6	O9	C10	C11	79.6°	6.2°
C6	O9	C10	C15	101.1°	174.0°
O9	C6	C5	H5	3.8°	0.0°
O9	C6	C7	H7	3.9°	0.1°
O9	C10	C11	C15	179.3°	179.8°
O9	C10	C11	C12	179.1°	179.7°
O9	C10	C15	C14	179.0°	179.7°
O9	C10	C15	O16	1.8°	0.2°
O9	C10	C11	H11	0.9°	0.2°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.1°	0.1°
C11	C10	C15	C14	0.3°	0.1°
C11	C10	C15	O16	178.9°	180.0°
C10	C11	C12	H12	179.9°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C13	C17	177.3°	180.0°
C12	C11	C10	C15	0.2°	0.1°
C12	C13	C14	C17	177.4°	180.0°
C12	C13	C14	C15	0.2°	0.0°
C12	C13	C17	C18	88.3°	90.0°
C12	C13	C17	H17B	151.3°	30.0°
C12	C13	C17	H17A	32.1°	150.0°
C13	C12	C11	H11	179.9°	180.0°
C12	C13	C14	H14	179.8°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	O16	178.9°	180.0°
C14	C13	C17	C18	89.0°	90.0°
C13	C14	C15	C10	0.3°	0.0°
C14	C13	C17	H17B	31.3°	150.0°
C14	C13	C17	H17A	150.6°	30.0°
C14	C13	C12	H12	179.9°	180.0°
C14	C15	O16	C10	179.2°	179.9°
C15	C14	C13	C17	177.2°	180.0°
C14	C15	O16	H16	180.0°	90.0°
O16	C15	C14	H14	1.1°	0.0°
C13	C17	C18	H17B	120.4°	119.9°
C13	C17	C18	H17A	120.4°	120.0°
C13	C17	C18	C19	171.0°	180.0°
C13	C17	H17B	H17A	118.9°	120.0°
C17	C13	C12	H12	2.7°	0.0°
C17	C13	C14	H14	2.8°	0.1°
C13	C17	C18	H18B	68.3°	60.0°
C13	C17	C18	H18A	50.4°	60.0°
C17	C18	C19	H18B	120.6°	120.0°
C17	C18	C19	H18A	120.6°	120.0°
C17	C18	C19	C20	159.7°	180.0°
C18	C17	H17B	H17A	118.9°	120.1°
C17	C18	H18B	H18A	118.0°	120.1°
C17	C18	C19	H19B	39.0°	60.0°
C17	C18	C19	H19A	79.7°	60.0°
C18	C19	C20	H19B	120.7°	120.0°
C18	C19	C20	H19A	120.6°	119.9°
C18	C19	C20	C21	162.1°	180.0°
C19	C18	C17	H17B	50.7°	60.1°
C19	C18	C17	H17A	68.6°	60.0°
C18	C19	C20	H20A	41.4°	60.0°
C18	C19	C20	H20B	77.1°	60.1°
C19	C18	H18B	H18A	118.0°	120.0°
C18	C19	H19B	H19A	118.0°	120.0°
C19	C20	C21	H20A	120.7°	120.1°
C19	C20	C21	H20B	120.7°	119.9°
C19	C20	C21	C22	81.0°	180.0°
C19	C20	H20A	H20B	117.7°	120.0°
C19	C20	C21	H21B	39.6°	60.0°
C19	C20	C21	H21A	158.3°	60.0°
C20	C19	C18	H18B	79.7°	60.0°
C20	C19	C18	H18A	39.0°	59.9°
C20	C19	H19B	H19A	118.0°	120.0°
C20	C21	C22	H21B	120.7°	120.0°
C20	C21	C22	H21A	120.7°	120.0°
C21	C20	H20A	H20B	117.8°	120.0°
C20	C21	H21B	H21A	118.0°	120.0°
C20	C21	C22	H22C	180.0°	180.0°
C20	C21	C22	H22A	60.0°	60.0°
C20	C21	C22	H22B	60.0°	60.0°
C21	C20	C19	H19B	77.2°	60.0°
C21	C20	C19	H19A	41.5°	60.1°
C22	C21	C20	H20A	158.3°	60.0°
C22	C21	C20	H20B	39.7°	60.0°
C22	C21	H21B	H21A	118.0°	120.1°
C21	C22	H22C	H22A	120.1°	120.0°
C21	C22	H22C	H22B	120.0°	120.0°
C21	C22	H22A	H22B	120.0°	120.1°
C8	C3	C4	H4	179.8°	179.8°
C3	C8	C7	H7	179.7°	179.8°
C8	C3	C2	H2	178.9°	0.1°
C15	C10	C11	H11	179.8°	180.0°
C10	C15	C14	H14	179.7°	179.9°
C10	C15	O16	H16	0.8°	90.0°
H4	C4	C5	H5	0.1°	0.0°
H7	C7	C8	H8	0.3°	0.0°
H17B	C17	C18	H18B	171.3°	180.0°
H17B	C17	C18	H18A	70.0°	59.9°
H17A	C17	C18	H18B	52.1°	60.0°
H17A	C17	C18	H18A	170.7°	180.0°
H20A	C20	C21	H21B	81.1°	60.0°
H20A	C20	C21	H21A	37.6°	179.9°
H20A	C20	C19	H19B	162.0°	180.0°
H20A	C20	C19	H19A	79.2°	60.0°
H20B	C20	C21	H21B	160.4°	180.0°
H20B	C20	C21	H21A	80.9°	60.0°
H20B	C20	C19	H19B	43.5°	60.0°
H20B	C20	C19	H19A	162.3°	180.0°
H21B	C21	C22	H22C	59.3°	60.0°
H21B	C21	C22	H22A	179.4°	180.0°
H21B	C21	C22	H22B	60.7°	60.0°
H21A	C21	C22	H22C	59.4°	60.1°
H21A	C21	C22	H22A	60.7°	59.9°
H21A	C21	C22	H22B	179.3°	180.0°
H22C	C22	H22A	H22B	119.9°	119.9°
H11	C11	C12	H12	0.1°	0.0°
H18B	C18	C19	H19B	159.7°	60.0°
H18B	C18	C19	H19A	40.9°	180.0°
H18A	C18	C19	H19B	81.6°	180.0°
H18A	C18	C19	H19A	159.7°	60.0°

Release date:	2026-07-15
Definition date:	2026-02-04
Last modified:	2026-07-10
Release status:	REL
Processing site:	PDBE
Derived from:	28IP