XFQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.51Å	1.49Å
C7	C8	sing	1.51Å	1.51Å
C7	C6	sing	1.51Å	1.49Å
C8	C10	doub	1.31Å	1.32Å
O13	C6	sing	1.33Å	1.36Å	Aromatic
O13	C14	sing	1.34Å	1.37Å	Aromatic
C6	C5	doub	1.37Å	1.37Å	Aromatic
C10	C11	sing	1.51Å	1.49Å
C14	C15	doub	1.34Å	1.34Å	Aromatic
C11	C12	sing	1.53Å	1.54Å
C12	C2	sing	1.50Å	1.51Å
C5	C15	sing	1.47Å	1.45Å	Aromatic
C5	C4	sing	1.46Å	1.46Å
C15	C16	sing	1.51Å	1.51Å
C2	C3	doub	1.34Å	1.34Å
C2	C1	sing	1.51Å	1.50Å
C3	C4	sing	1.45Å	1.45Å
C4	O17	doub	1.22Å	1.24Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.08Å	1.08Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C9	H20	sing	1.09Å	1.10Å
C9	H21	sing	1.09Å	1.10Å
C9	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	115.5°	119.9°
C9	C8	C10	121.6°	120.7°
C8	C9	H20	109.5°	109.5°
C8	C9	H21	109.5°	109.5°
C8	C9	H22	109.5°	109.5°
C8	C7	C6	114.0°	107.4°
C7	C8	C10	122.8°	119.5°
C8	C7	H8	108.3°	109.9°
C8	C7	H9	108.3°	109.9°
C7	C6	O13	115.3°	127.0°
C7	C6	C5	134.0°	124.6°
C6	C7	H8	108.3°	109.9°
C6	C7	H9	108.3°	109.9°
C8	C10	C11	126.8°	121.3°
C8	C10	H10	116.6°	119.5°
C6	O13	C14	105.9°	110.9°
O13	C6	C5	110.5°	108.4°
O13	C14	C15	111.9°	109.1°
O13	C14	H16	124.0°	125.5°
C6	C5	C15	106.0°	105.5°
C6	C5	C4	127.3°	124.3°
C10	C11	C12	109.5°	108.7°
C11	C10	H10	116.6°	119.2°
C10	C11	H12	109.4°	109.7°
C10	C11	H13	109.5°	109.6°
C14	C15	C5	105.7°	106.0°
C14	C15	C16	127.2°	127.0°
C15	C14	H16	124.0°	125.4°
C11	C12	C2	110.6°	111.0°
C12	C11	H12	109.5°	109.3°
C12	C11	H13	109.4°	109.7°
C11	C12	H14	109.2°	109.2°
C11	C12	H15	109.2°	109.1°
C12	C2	C3	122.7°	121.0°
C12	C2	C1	115.0°	119.8°
C2	C12	H14	109.2°	109.2°
C2	C12	H15	109.2°	109.2°
C15	C5	C4	126.7°	130.1°
C5	C15	C16	127.1°	127.0°
C5	C4	C3	122.2°	127.1°
C5	C4	O17	117.2°	116.4°
C15	C16	H17	109.5°	109.5°
C15	C16	H18	109.4°	109.5°
C15	C16	H19	109.5°	109.5°
C3	C2	C1	122.3°	119.2°
C2	C3	C4	125.2°	120.4°
C2	C3	H5	117.4°	118.6°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C3	C4	O17	120.6°	116.4°
C4	C3	H5	117.4°	120.9°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.4°
H8	C7	H9	109.4°	109.9°
H12	C11	H13	109.5°	109.8°
H14	C12	H15	109.5°	109.2°
H17	C16	H18	109.5°	109.4°
H17	C16	H19	109.5°	109.5°
H18	C16	H19	109.5°	109.5°
H20	C9	H21	109.5°	109.5°
H20	C9	H22	109.5°	109.5°
H21	C9	H22	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	C10	179.1°	179.6°
C9	C8	C7	C6	144.3°	90.2°
C9	C8	C10	C11	75.1°	6.5°
C9	C8	C7	H8	95.0°	150.3°
C9	C8	C7	H9	23.6°	29.2°
C9	C8	C10	H10	104.9°	173.4°
C8	C9	H20	H21	120.0°	120.0°
C8	C9	H20	H22	120.0°	120.0°
C8	C9	H21	H22	120.0°	120.0°
C8	C7	C6	H8	120.7°	119.5°
C8	C7	C6	H9	120.7°	119.5°
C8	C7	C6	O13	114.5°	149.6°
C8	C7	C6	C5	60.5°	30.0°
C7	C8	C10	C11	103.9°	173.9°
C8	C7	H8	H9	117.9°	121.1°
C7	C8	C10	H10	76.1°	6.3°
C7	C8	C9	H20	180.0°	115.3°
C7	C8	C9	H21	60.0°	4.7°
C7	C8	C9	H22	60.0°	124.7°
C6	C7	C8	C10	36.6°	90.1°
C7	C6	O13	C5	176.1°	179.7°
C7	C6	O13	C14	175.9°	177.5°
C7	C6	C5	C15	174.9°	177.5°
C7	C6	C5	C4	5.3°	1.2°
C6	C7	H8	H9	117.9°	121.0°
C8	C10	C11	H10	180.0°	179.9°
C8	C10	C11	C12	43.4°	127.3°
C10	C8	C7	H8	84.1°	29.3°
C10	C8	C7	H9	157.3°	150.4°
C8	C10	C11	H12	163.5°	7.9°
C8	C10	C11	H13	76.6°	112.8°
C10	C8	C9	H20	0.9°	65.1°
C10	C8	C9	H21	120.9°	174.9°
C10	C8	C9	H22	119.2°	54.9°
C6	O13	C14	C15	0.1°	1.1°
O13	C6	C5	C15	0.3°	2.2°
O13	C6	C5	C4	179.5°	179.2°
O13	C6	C7	H8	124.8°	91.0°
O13	C6	C7	H9	6.2°	30.1°
C6	O13	C14	H16	179.9°	178.9°
C14	O13	C6	C5	0.2°	2.1°
O13	C14	C15	H16	180.0°	180.0°
O13	C14	C15	C5	0.0°	0.3°
O13	C14	C15	C16	178.5°	179.7°
C6	C5	C15	C14	0.2°	1.5°
C6	C5	C15	C4	179.8°	178.6°
C6	C5	C15	C16	178.3°	178.5°
C6	C5	C4	C3	39.0°	130.1°
C6	C5	C4	O17	139.1°	49.9°
C5	C6	C7	H8	60.2°	89.4°
C5	C6	C7	H9	178.8°	149.5°
C10	C11	C12	H12	120.0°	119.7°
C10	C11	C12	H13	120.0°	119.9°
C10	C11	C12	C2	84.7°	82.5°
C10	C11	H12	H13	120.0°	120.5°
C10	C11	C12	H14	155.2°	37.9°
C10	C11	C12	H15	35.5°	157.1°
C14	C15	C5	C16	178.5°	180.0°
C14	C15	C5	C4	179.6°	179.9°
C14	C15	C16	H17	89.1°	90.0°
C14	C15	C16	H18	150.9°	30.0°
C14	C15	C16	H19	30.9°	150.0°
C11	C12	C2	H14	120.2°	120.4°
C11	C12	C2	H15	120.2°	120.3°
C11	C12	C2	C3	74.4°	67.2°
C11	C12	C2	C1	104.4°	113.1°
C12	C11	C10	H10	136.6°	52.8°
C12	C11	H12	H13	120.0°	120.4°
C11	C12	H14	H15	119.5°	119.2°
C12	C2	C3	C1	178.7°	179.7°
C12	C2	C3	C4	75.8°	0.4°
C12	C2	C1	H1	180.0°	179.7°
C12	C2	C1	H2	60.0°	60.3°
C12	C2	C1	H3	60.0°	59.7°
C12	C2	C3	H5	104.2°	179.5°
C2	C12	C11	H12	35.3°	37.1°
C2	C12	C11	H13	155.3°	157.6°
C2	C12	H14	H15	119.5°	119.3°
C15	C5	C4	C3	140.8°	48.2°
C15	C5	C4	O17	41.2°	131.8°
C5	C15	C14	H16	179.9°	179.7°
C5	C15	C16	H17	89.1°	90.0°
C5	C15	C16	H18	30.9°	150.0°
C5	C15	C16	H19	150.9°	30.0°
C4	C5	C15	C16	1.9°	0.1°
C5	C4	C3	C2	127.2°	159.9°
C5	C4	C3	O17	178.0°	180.0°
C5	C4	C3	H5	52.8°	20.2°
C16	C15	C14	H16	1.6°	0.4°
C15	C16	H17	H18	120.0°	120.0°
C15	C16	H17	H19	120.0°	120.0°
C15	C16	H18	H19	120.0°	120.0°
C2	C3	C4	H5	180.0°	179.9°
C2	C3	C4	O17	50.8°	20.1°
C3	C2	C1	H1	1.2°	0.0°
C3	C2	C1	H2	118.9°	120.0°
C3	C2	C1	H3	121.2°	120.0°
C3	C2	C12	H14	165.4°	53.2°
C3	C2	C12	H15	45.7°	172.5°
C1	C2	C3	C4	103.0°	179.9°
C2	C1	H1	H2	120.0°	120.1°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.1°
C1	C2	C3	H5	77.0°	0.3°
C1	C2	C12	H14	15.8°	126.5°
C1	C2	C12	H15	135.4°	7.2°
O17	C4	C3	H5	129.2°	159.8°
H1	C1	H2	H3	120.0°	119.9°
H10	C10	C11	H12	16.6°	172.2°
H10	C10	C11	H13	103.4°	67.1°
H12	C11	C12	H14	84.8°	157.5°
H12	C11	C12	H15	155.5°	83.2°
H13	C11	C12	H14	35.2°	82.0°
H13	C11	C12	H15	84.5°	37.2°
H17	C16	H18	H19	120.0°	120.0°
H20	C9	H21	H22	120.0°	120.0°

Release date:	2025-04-16
Definition date:	2023-11-01
Last modified:	2025-04-11
Release status:	REL
Processing site:	PDBE
Derived from:	8R00