ERD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O13	C9	doub	1.23Å	1.22Å
C9	C3	sing	1.48Å	1.50Å
C9	C10	sing	1.51Å	1.50Å
C10	C11	sing	1.53Å	1.52Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.10Å	1.10Å
C11	O12	sing	1.44Å	1.44Å
C11	C14	sing	1.51Å	1.48Å
C11	H11	sing	1.10Å	1.10Å
C14	C15	doub	1.39Å	1.40Å	Aromatic
C14	C19	sing	1.40Å	1.38Å	Aromatic
C15	C16	sing	1.39Å	1.40Å	Aromatic
C15	H15	sing	1.09Å	1.08Å
C16	C17	doub	1.39Å	1.40Å	Aromatic
C16	H16	sing	1.09Å	1.08Å
C17	C18	sing	1.40Å	1.38Å	Aromatic
C17	O24	sing	1.36Å	1.35Å
O24	HO24	sing	0.97Å	0.95Å
C18	C19	doub	1.39Å	1.38Å	Aromatic
C18	O23	sing	1.36Å	1.37Å
O23	HO23	sing	0.97Å	0.95Å
C19	H19	sing	1.09Å	1.08Å
O12	C4	sing	1.37Å	1.37Å
C4	C3	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.40Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C1	sing	1.40Å	1.40Å	Aromatic
C6	O29	sing	1.36Å	1.36Å
O29	HO29	sing	0.97Å	0.95Å
C1	C2	doub	1.40Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.08Å
C2	O30	sing	1.36Å	1.36Å
O30	HO30	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O13	C9	C3	121.6°	121.5°
O13	C9	C10	120.9°	122.5°
C3	C9	C10	117.5°	116.0°
C9	C3	C4	118.9°	119.1°
C9	C3	C2	120.1°	120.5°
C9	C10	C11	104.7°	109.0°
C9	C10	H101	111.1°	109.0°
C9	C10	H102	112.1°	107.8°
C11	C10	H101	111.1°	110.4°
C11	C10	H102	112.1°	111.7°
C10	C11	O12	113.1°	111.1°
C10	C11	C14	110.6°	111.1°
C10	C11	H11	107.3°	110.9°
H101	C10	H102	105.8°	108.9°
O12	C11	C14	112.6°	108.5°
O12	C11	H11	105.0°	108.5°
C11	O12	C4	120.6°	112.9°
C14	C11	H11	107.9°	106.7°
C11	C14	C15	124.9°	120.0°
C11	C14	C19	114.3°	119.9°
C15	C14	C19	120.7°	120.1°
C14	C15	C16	118.4°	120.0°
C14	C15	H15	120.8°	120.5°
C14	C19	C18	121.2°	120.0°
C14	C19	H19	119.4°	120.2°
C16	C15	H15	120.8°	119.5°
C15	C16	C17	119.8°	120.0°
C15	C16	H16	120.1°	119.6°
C17	C16	H16	120.1°	120.4°
C16	C17	C18	120.6°	120.1°
C16	C17	O24	120.9°	119.4°
C18	C17	O24	118.5°	120.5°
C17	C18	C19	119.3°	120.0°
C17	C18	O23	122.7°	120.5°
C17	O24	HO24	109.5°	110.2°
C19	C18	O23	118.0°	119.5°
C18	C19	H19	119.4°	119.9°
C18	O23	HO23	109.5°	110.2°
O12	C4	C3	119.6°	123.5°
O12	C4	C5	120.1°	116.7°
C3	C4	C5	120.3°	119.8°
C4	C3	C2	121.0°	120.4°
C4	C5	C6	118.8°	119.9°
C4	C5	H5	120.6°	120.6°
C3	C2	C1	119.5°	119.6°
C3	C2	O30	118.4°	122.7°
C6	C5	H5	120.5°	119.5°
C5	C6	C1	120.8°	120.2°
C5	C6	O29	118.4°	119.9°
C1	C6	O29	120.7°	119.9°
C6	C1	C2	119.5°	120.2°
C6	C1	H1	120.2°	119.9°
C6	O29	HO29	109.5°	110.3°
C2	C1	H1	120.2°	119.9°
C1	C2	O30	122.1°	117.7°
C2	O30	HO30	109.5°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O13	C9	C3	C10	179.3°	176.9°
O13	C9	C10	C11	133.2°	151.6°
O13	C9	C10	H101	13.1°	31.0°
O13	C9	C10	H102	105.1°	86.9°
O13	C9	C3	C4	158.3°	179.4°
O13	C9	C3	C2	21.5°	1.4°
C3	C9	C10	C11	46.2°	31.5°
C3	C9	C10	H101	166.2°	152.1°
C3	C9	C10	H102	75.6°	89.9°
C9	C3	C4	O12	1.2°	2.3°
C9	C3	C4	C2	179.8°	177.9°
C9	C3	C4	C5	180.0°	176.3°
C9	C3	C2	C1	179.4°	177.3°
C9	C3	C2	O30	0.5°	2.4°
C9	C10	C11	H101	120.0°	119.7°
C9	C10	C11	H102	121.8°	119.0°
C9	C10	H101	H102	121.9°	117.3°
C9	C10	C11	O12	56.0°	58.9°
C9	C10	C11	C14	176.7°	179.7°
C9	C10	C11	H11	59.3°	61.8°
C10	C9	C3	C4	21.0°	2.5°
C10	C9	C3	C2	159.2°	175.4°
C11	C10	H101	H102	121.9°	123.0°
C10	C11	O12	C14	126.2°	122.4°
C10	C11	O12	H11	116.7°	122.1°
C10	C11	C14	H11	117.0°	121.0°
C10	C11	C14	C15	60.8°	121.0°
C10	C11	C14	C19	119.6°	59.0°
C10	C11	O12	C4	42.8°	56.0°
H101	C10	C11	O12	176.0°	178.6°
H101	C10	C11	C14	56.7°	60.6°
H101	C10	C11	H11	60.7°	57.9°
H102	C10	C11	O12	65.8°	60.1°
H102	C10	C11	C14	61.5°	60.7°
H102	C10	C11	H11	178.9°	179.2°
O12	C11	C14	H11	115.4°	116.7°
O12	C11	C14	C15	66.8°	116.7°
O12	C11	C14	C19	112.8°	63.3°
C11	O12	C4	C3	12.9°	25.2°
C11	O12	C4	C5	168.4°	156.1°
C11	C14	C15	C19	179.5°	180.0°
C11	C14	C15	C16	179.7°	180.0°
C11	C14	C15	H15	0.3°	0.0°
C11	C14	C19	C18	179.7°	180.0°
C11	C14	C19	H19	0.3°	0.0°
C14	C11	O12	C4	169.0°	178.4°
H11	C11	C14	C15	177.8°	0.0°
H11	C11	C14	C19	2.6°	180.0°
H11	C11	O12	C4	73.8°	66.1°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.0°
C14	C15	C16	H16	179.7°	180.0°
C15	C14	C19	C18	0.1°	0.0°
C15	C14	C19	H19	179.9°	180.0°
C19	C14	C15	C16	0.1°	0.0°
C19	C14	C15	H15	179.9°	180.0°
C14	C19	C18	C17	0.3°	0.0°
C14	C19	C18	H19	180.0°	180.0°
C14	C19	C18	O23	179.2°	180.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.7°	0.0°
C15	C16	C17	O24	180.0°	180.0°
H15	C15	C16	C17	179.8°	180.0°
H15	C15	C16	H16	0.3°	0.0°
C16	C17	C18	O24	179.4°	180.0°
C16	C17	O24	HO24	33.9°	175.7°
C16	C17	C18	C19	0.7°	0.0°
C16	C17	C18	O23	179.5°	180.0°
H16	C16	C17	C18	179.3°	180.0°
H16	C16	C17	O24	0.0°	0.0°
C18	C17	O24	HO24	146.8°	4.3°
C17	C18	C19	O23	178.9°	180.0°
C17	C18	O23	HO23	22.1°	133.8°
C17	C18	C19	H19	179.7°	180.0°
O24	C17	C18	C19	180.0°	180.0°
O24	C17	C18	O23	1.1°	0.0°
C19	C18	O23	HO23	156.7°	46.3°
O23	C18	C19	H19	0.8°	0.1°
O12	C4	C3	C5	178.8°	178.6°
O12	C4	C3	C2	178.9°	179.8°
O12	C4	C5	C6	179.2°	179.8°
O12	C4	C5	H5	0.8°	0.4°
C3	C4	C5	C6	0.4°	1.5°
C3	C4	C5	H5	179.6°	179.1°
C4	C3	C2	C1	0.4°	0.6°
C4	C3	C2	O30	179.3°	179.7°
C5	C4	C3	C2	0.2°	1.6°
C4	C5	C6	H5	180.0°	179.3°
C4	C5	C6	C1	0.1°	0.5°
C4	C5	C6	O29	179.7°	179.5°
C3	C2	C1	C6	0.7°	0.4°
C3	C2	C1	O30	178.9°	179.6°
C3	C2	C1	H1	179.4°	179.9°
C3	C2	O30	HO30	159.6°	112.4°
C5	C6	C1	O29	179.6°	180.0°
C5	C6	O29	HO29	6.3°	151.9°
C5	C6	C1	C2	0.4°	0.5°
C5	C6	C1	H1	179.6°	179.9°
H5	C5	C6	C1	179.9°	179.8°
H5	C5	C6	O29	0.3°	0.1°
C1	C6	O29	HO29	173.4°	28.1°
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	O30	179.6°	179.3°
O29	C6	C1	C2	179.2°	179.6°
O29	C6	C1	H1	0.8°	0.1°
C1	C2	O30	HO30	21.5°	67.3°
H1	C1	C2	O30	0.4°	0.4°

Definition date:	2006-10-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB