AFE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	C22	sing	1.43Å	1.37Å
O9	C23	sing	1.43Å	1.39Å
C22	C23	sing	1.53Å	1.50Å
C22	C21	sing	1.53Å	1.50Å
C23	C24	sing	1.53Å	1.48Å
C24	O61	sing	1.43Å	1.38Å
C24	C25	sing	1.53Å	1.50Å
C21	O7	sing	1.43Å	1.38Å
C21	O8	sing	1.43Å	1.39Å
O7	C25	sing	1.43Å	1.38Å
O8	C3	sing	1.36Å	1.39Å
O2	C4	doub	1.22Å	1.36Å
C25	C51	sing	1.53Å	1.49Å
C3	C4	sing	1.42Å	1.48Å
C3	C2	doub	1.36Å	1.37Å
C4	C10	sing	1.47Å	1.48Å
C12	C13	doub	1.38Å	1.37Å	Aromatic
C12	C11	sing	1.40Å	1.48Å	Aromatic
O3	C5	sing	1.36Å	1.36Å
C13	C14	sing	1.39Å	1.49Å	Aromatic
C2	C11	sing	1.47Å	1.49Å
C2	O1	sing	1.34Å	1.38Å
C10	C5	doub	1.40Å	1.49Å	Aromatic
C10	C9	sing	1.41Å	1.36Å	Aromatic
C11	C16	doub	1.40Å	1.36Å	Aromatic
C5	C6	sing	1.38Å	1.37Å	Aromatic
C14	O5	sing	1.36Å	1.37Å
C14	C15	doub	1.39Å	1.37Å	Aromatic
O1	C9	sing	1.35Å	1.37Å
C9	C8	doub	1.39Å	1.48Å	Aromatic
C16	C15	sing	1.38Å	1.49Å	Aromatic
C6	C7	doub	1.39Å	1.50Å	Aromatic
C8	C7	sing	1.39Å	1.36Å	Aromatic
C7	O4	sing	1.36Å	1.36Å
O9	HO9	sing	0.97Å	0.95Å
C23	H23	sing	1.09Å	1.10Å
C22	H22	sing	1.09Å	1.10Å
O22	HO22	sing	0.97Å	0.95Å
C24	H24	sing	1.09Å	1.10Å
O61	HO61	sing	0.97Å	0.95Å
C25	H25	sing	1.09Å	1.10Å
C51	H512	sing	1.09Å	1.10Å
C51	H513	sing	1.09Å	1.10Å
C51	H511	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
O5	HO5	sing	0.97Å	0.95Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
O4	HO4	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.08Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C22	C23	109.5°	109.6°
O22	C22	C21	110.3°	109.5°
O22	C22	H22	109.9°	109.5°
C22	O22	HO22	109.5°	114.1°
O9	C23	C22	110.4°	109.5°
O9	C23	C24	108.6°	109.5°
C23	O9	HO9	109.5°	114.0°
O9	C23	H23	110.5°	109.6°
C23	C22	C21	110.8°	109.2°
C22	C23	C24	109.3°	109.0°
C22	C23	H23	108.9°	109.6°
C23	C22	H22	108.2°	109.5°
C22	C21	O7	111.0°	109.4°
C22	C21	O8	106.7°	109.5°
C21	C22	H22	108.1°	109.5°
C22	C21	H21	107.2°	109.5°
C23	C24	O61	110.1°	109.5°
C23	C24	C25	108.7°	109.2°
C24	C23	H23	109.1°	109.5°
C23	C24	H24	109.1°	109.5°
O61	C24	C25	109.4°	109.5°
O61	C24	H24	110.6°	109.6°
C24	O61	HO61	109.5°	114.0°
C24	C25	O7	110.6°	109.4°
C24	C25	C51	108.8°	109.5°
C25	C24	H24	108.9°	109.6°
C24	C25	H25	108.5°	109.5°
O7	C21	O8	114.2°	109.4°
C21	O7	C25	113.7°	114.1°
O7	C21	H21	108.8°	109.5°
C21	O8	C3	115.6°	117.0°
O8	C21	H21	108.7°	109.5°
O7	C25	C51	110.3°	109.5°
O7	C25	H25	110.1°	109.5°
O8	C3	C4	120.9°	120.3°
O8	C3	C2	121.2°	120.2°
O2	C4	C3	121.7°	121.3°
O2	C4	C10	120.4°	121.3°
C51	C25	H25	108.6°	109.5°
C25	C51	H512	109.5°	109.5°
C25	C51	H513	109.4°	109.5°
C25	C51	H511	109.5°	109.4°
C4	C3	C2	117.9°	119.5°
C3	C4	C10	117.8°	117.4°
C3	C2	C11	126.4°	118.8°
C3	C2	O1	121.3°	122.4°
C4	C10	C5	121.3°	121.2°
C4	C10	C9	119.3°	118.5°
C13	C12	C11	119.0°	119.9°
C12	C13	C14	119.8°	120.1°
C13	C12	H12	120.5°	120.1°
C12	C13	H13	120.1°	119.9°
C12	C11	C2	118.5°	120.1°
C12	C11	C16	121.5°	119.8°
C11	C12	H12	120.5°	120.0°
O3	C5	C10	118.9°	120.3°
O3	C5	C6	121.0°	120.2°
C5	O3	HO3	109.5°	114.0°
C13	C14	O5	119.7°	119.9°
C13	C14	C15	121.1°	120.2°
C14	C13	H13	120.1°	120.0°
C11	C2	O1	112.1°	118.8°
C2	C11	C16	119.5°	120.1°
C2	O1	C9	123.1°	122.4°
C5	C10	C9	119.4°	120.3°
C10	C5	C6	120.0°	119.5°
C10	C9	O1	120.6°	119.8°
C10	C9	C8	121.8°	119.4°
C11	C16	C15	119.8°	119.9°
C11	C16	H16	120.1°	120.0°
C5	C6	C7	119.2°	120.1°
C5	C6	H6	120.4°	119.9°
O5	C14	C15	119.2°	119.9°
C14	O5	HO5	109.5°	114.0°
C14	C15	C16	118.7°	120.1°
C14	C15	H15	120.6°	120.0°
O1	C9	C8	117.6°	120.7°
C9	C8	C7	118.8°	120.0°
C9	C8	H8	120.6°	120.0°
C16	C15	H15	120.7°	119.9°
C15	C16	H16	120.1°	120.1°
C6	C7	C8	120.8°	120.7°
C6	C7	O4	122.5°	119.7°
C7	C6	H6	120.4°	120.0°
C8	C7	O4	116.7°	119.6°
C7	C8	H8	120.6°	120.0°
C7	O4	HO4	109.5°	114.0°
H512	C51	H513	109.5°	109.5°
H512	C51	H511	109.5°	109.5°
H513	C51	H511	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C22	C23	O9	50.9°	56.9°
O22	C22	C23	C21	121.9°	119.9°
O22	C22	C23	H22	119.8°	120.2°
O22	C22	C21	H22	120.1°	120.1°
O22	C22	C23	C24	68.5°	62.9°
O22	C22	C21	O7	68.4°	62.4°
O22	C22	C21	O8	166.7°	177.7°
O22	C22	C23	H23	172.3°	177.2°
O22	C22	C21	H21	50.3°	57.6°
O9	C23	C22	C24	119.4°	119.8°
O9	C23	C22	H23	121.4°	120.3°
O9	C23	C22	C21	172.8°	176.8°
O9	C23	C24	H23	120.4°	120.2°
O9	C23	C24	O61	63.7°	63.2°
O9	C23	C24	C25	176.5°	176.8°
O9	C23	C22	H22	68.9°	63.3°
O9	C23	C24	H24	57.8°	56.9°
C23	C22	C21	H22	118.4°	119.9°
C22	C23	C24	H23	119.0°	120.0°
C22	C23	C24	O61	175.7°	176.9°
C22	C23	C24	C25	56.0°	57.0°
C23	C22	C21	O7	53.0°	57.6°
C23	C22	C21	O8	71.9°	62.3°
C22	C23	O9	HO9	180.0°	60.5°
C23	C22	O22	HO22	180.0°	174.8°
C22	C23	C24	H24	62.7°	62.9°
C23	C22	C21	H21	171.7°	177.6°
C21	C22	C23	C24	53.3°	57.0°
C22	C21	O7	O8	120.6°	119.9°
C22	C21	O7	H21	117.7°	120.0°
C22	C21	O8	H21	115.3°	120.1°
C22	C21	O7	C25	57.6°	61.1°
C22	C21	O8	C3	173.9°	165.9°
C21	C22	C23	H23	65.8°	62.9°
C21	C22	O22	HO22	57.8°	65.5°
C23	C24	O61	C25	119.4°	119.7°
C23	C24	O61	H24	120.6°	120.1°
C23	C24	C25	H24	118.8°	119.9°
C23	C24	C25	O7	59.6°	57.6°
C23	C24	C25	C51	179.1°	177.6°
C24	C23	O9	HO9	60.1°	180.0°
C24	C23	C22	H22	171.7°	176.9°
C23	C24	O61	HO61	180.0°	180.0°
C23	C24	C25	H25	61.2°	62.4°
O61	C24	C25	H24	121.0°	120.2°
O61	C24	C25	O7	179.8°	177.5°
O61	C24	C25	C51	58.9°	62.5°
O61	C24	C23	H23	56.7°	56.9°
O61	C24	C25	H25	59.0°	57.5°
C24	C25	O7	C21	61.4°	61.2°
C24	C25	O7	C51	120.4°	120.0°
C24	C25	O7	H25	119.9°	120.0°
C24	C25	C51	H25	117.9°	120.0°
C25	C24	C23	H23	63.0°	63.0°
C25	C24	O61	HO61	60.6°	60.3°
C24	C25	C51	H512	180.0°	60.0°
C24	C25	C51	H513	60.0°	180.0°
C24	C25	C51	H511	60.0°	60.0°
O7	C21	O8	H21	121.7°	120.0°
O7	C21	O8	C3	50.9°	74.2°
C21	O7	C25	C51	178.2°	178.9°
O7	C21	C22	H22	171.4°	177.5°
C21	O7	C25	H25	58.4°	58.8°
O8	C21	O7	C25	63.0°	58.8°
C21	O8	C3	C4	56.2°	62.0°
C21	O8	C3	C2	125.2°	117.7°
O8	C21	C22	H22	46.5°	57.6°
O7	C25	C51	H25	120.7°	120.0°
O7	C25	C24	H24	59.2°	62.3°
O7	C25	C51	H512	58.6°	179.9°
O7	C25	C51	H513	61.4°	60.1°
O7	C25	C51	H511	178.6°	59.9°
C25	O7	C21	H21	175.4°	178.8°
O8	C3	C4	O2	2.0°	0.0°
O8	C3	C4	C2	178.6°	179.7°
O8	C3	C4	C10	178.6°	180.0°
O8	C3	C2	C11	2.3°	0.0°
O8	C3	C2	O1	178.2°	180.0°
C3	O8	C21	H21	70.8°	45.8°
O2	C4	C3	C10	179.5°	180.0°
O2	C4	C3	C2	179.4°	179.7°
O2	C4	C10	C5	0.1°	0.6°
O2	C4	C10	C9	179.7°	180.0°
C51	C25	C24	H24	62.1°	57.7°
C25	C51	H512	H513	120.0°	120.0°
C25	C51	H512	H511	120.0°	120.0°
C25	C51	H513	H511	120.0°	120.0°
C4	C3	C2	C11	176.4°	179.7°
C4	C3	C2	O1	0.4°	0.3°
C3	C4	C10	C5	179.6°	179.5°
C3	C4	C10	C9	0.2°	0.0°
C2	C3	C4	C10	0.1°	0.3°
C3	C2	C11	C12	28.5°	48.3°
C3	C2	C11	O1	176.3°	180.0°
C3	C2	C11	C16	159.3°	132.0°
C3	C2	O1	C9	0.5°	0.0°
C4	C10	C5	O3	0.6°	0.2°
C4	C10	C5	C9	179.8°	179.5°
C4	C10	C5	C6	179.8°	180.0°
C4	C10	C9	O1	0.2°	0.3°
C4	C10	C9	C8	179.8°	179.9°
C13	C12	C11	H12	180.0°	179.9°
C12	C13	C14	H13	180.0°	179.9°
C13	C12	C11	C2	176.8°	180.0°
C13	C12	C11	C16	4.8°	0.2°
C12	C13	C14	O5	179.3°	180.0°
C12	C13	C14	C15	0.4°	0.1°
C11	C12	C13	C14	2.2°	0.1°
C12	C11	C2	C16	172.2°	179.8°
C12	C11	C2	O1	147.8°	131.7°
C12	C11	C16	C15	4.7°	0.5°
C11	C12	C13	H13	177.8°	180.0°
C12	C11	C16	H16	175.3°	179.7°
O3	C5	C10	C6	179.2°	179.8°
O3	C5	C10	C9	179.6°	179.7°
O3	C5	C6	C7	179.4°	180.0°
O3	C5	C6	H6	0.6°	0.0°
C13	C14	O5	C15	179.0°	179.9°
C13	C14	C15	C16	0.6°	0.2°
C14	C13	C12	H12	177.9°	180.0°
C13	C14	O5	HO5	180.0°	89.9°
C13	C14	C15	H15	179.5°	179.9°
C11	C2	O1	C9	177.0°	180.0°
C2	C11	C16	C15	176.6°	179.7°
C2	C11	C12	H12	3.2°	0.0°
C2	C11	C16	H16	3.4°	0.0°
C2	O1	C9	C10	0.2°	0.3°
O1	C2	C11	C16	24.4°	48.0°
C2	O1	C9	C8	179.4°	180.0°
C5	C10	C9	O1	179.6°	179.8°
C5	C10	C9	C8	0.1°	0.6°
C10	C5	C6	C7	0.2°	0.2°
C10	C5	C6	H6	179.8°	179.8°
C10	C5	O3	HO3	0.6°	90.2°
C9	C10	C5	C6	0.4°	0.5°
C10	C9	O1	C8	179.6°	179.7°
C10	C9	C8	C7	0.6°	0.3°
C10	C9	C8	H8	179.4°	179.7°
C11	C16	C15	C14	2.0°	0.5°
C11	C16	C15	H16	180.0°	179.8°
C16	C11	C12	H12	175.2°	179.7°
C11	C16	C15	H15	178.0°	179.8°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.3°	0.1°
C5	C6	C7	O4	179.1°	180.0°
C6	C5	O3	HO3	179.8°	90.0°
O5	C14	C15	C16	179.5°	179.7°
O5	C14	C13	H13	0.7°	0.1°
O5	C14	C15	H15	0.5°	0.0°
C14	C15	C16	H15	180.0°	179.7°
C15	C14	C13	H13	179.6°	180.0°
C15	C14	O5	HO5	1.1°	90.0°
C14	C15	C16	H16	178.0°	179.7°
O1	C9	C8	C7	179.8°	180.0°
O1	C9	C8	H8	0.2°	0.0°
C9	C8	C7	C6	0.7°	0.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	O4	179.6°	180.0°
C6	C7	C8	O4	178.8°	180.0°
C6	C7	C8	H8	179.2°	180.0°
C6	C7	O4	HO4	180.0°	89.9°
C8	C7	O4	HO4	1.2°	90.1°
C8	C7	C6	H6	179.7°	179.9°
O4	C7	C8	H8	0.4°	0.0°
O4	C7	C6	H6	0.9°	0.0°
HO9	O9	C23	H23	59.5°	59.8°
H23	C23	C22	H22	52.6°	57.0°
H23	C23	C24	H24	178.3°	177.1°
H22	C22	O22	HO22	61.3°	54.6°
H22	C22	C21	H21	69.8°	62.5°
H24	C24	O61	HO61	59.4°	59.9°
H24	C24	C25	H25	180.0°	177.7°
H25	C25	C51	H512	62.1°	60.0°
H25	C25	C51	H513	177.9°	60.0°
H25	C25	C51	H511	57.9°	180.0°
H512	C51	H513	H511	120.0°	120.0°
H12	C12	C13	H13	2.2°	0.1°
H15	C15	C16	H16	2.0°	0.0°

Release date:	2012-08-31
Definition date:	2012-04-19
Last modified:	2020-05-26
Release status:	REL
Processing site:	RCSB
Derived from:	4EL9