E3O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	sing	1.55Å	1.52Å
C2	C12	sing	1.56Å	1.55Å
C2	C21	sing	1.53Å	1.51Å
C2	H2	sing	1.10Å	1.11Å
C3	C4	sing	1.54Å	1.53Å
C3	H3C1	sing	1.10Å	1.11Å
C3	H3C2	sing	1.10Å	1.12Å
C4	C5	sing	1.54Å	1.53Å
C4	H4C1	sing	1.10Å	1.11Å
C4	H4C2	sing	1.10Å	1.12Å
C5	C6	sing	1.55Å	1.53Å
C5	C7	sing	1.55Å	1.53Å
C5	C10	sing	1.55Å	1.52Å
C6	H6C1	sing	1.10Å	1.11Å
C6	H6C2	sing	1.09Å	1.11Å
C6	H6C3	sing	1.09Å	1.11Å
C7	O1	sing	1.42Å	1.43Å
C7	C8	sing	1.55Å	1.54Å
C7	H7	sing	1.09Å	1.12Å
O1	H1	sing	0.97Å	0.95Å
C8	O2	sing	1.42Å	1.43Å
C8	C9	sing	1.54Å	1.53Å
C8	H8	sing	1.10Å	1.12Å
O2	HA	sing	0.97Å	0.95Å
C9	C10	sing	1.53Å	1.54Å
C9	H9C1	sing	1.10Å	1.12Å
C9	H9C2	sing	1.09Å	1.12Å
C10	C12	sing	1.53Å	1.53Å
C10	H10	sing	1.10Å	1.12Å
C12	C14	sing	1.53Å	1.51Å
C12	H12	sing	1.10Å	1.11Å
C14	C15	sing	1.53Å	1.53Å
C14	H141	sing	1.10Å	1.12Å
C14	H142	sing	1.10Å	1.11Å
C15	C16	sing	1.51Å	1.53Å
C15	H151	sing	1.10Å	1.12Å
C15	H152	sing	1.10Å	1.12Å
C16	C17	doub	1.41Å	1.37Å	Aromatic
C16	C21	sing	1.41Å	1.53Å	Aromatic
C17	C18	sing	1.39Å	1.41Å	Aromatic
C17	H17	sing	1.09Å	1.10Å
C18	O3	sing	1.36Å	1.36Å
C18	C19	doub	1.39Å	1.39Å	Aromatic
O3	H3	sing	0.97Å	0.95Å
C19	C20	sing	1.40Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	doub	1.41Å	1.39Å	Aromatic
C20	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C12	112.3°	111.2°
C3	C2	C21	114.0°	115.1°
C3	C2	H2	105.0°	106.2°
C2	C3	C4	113.7°	113.5°
C2	C3	H3C1	110.7°	109.4°
C2	C3	H3C2	110.7°	110.6°
C12	C2	C21	112.0°	111.3°
C12	C2	H2	107.4°	107.5°
C2	C12	C10	106.8°	108.8°
C2	C12	C14	109.8°	108.9°
C2	C12	H12	112.9°	109.3°
C21	C2	H2	105.3°	105.0°
C2	C21	C16	120.4°	120.5°
C2	C21	C20	121.7°	121.2°
C4	C3	H3C1	110.7°	109.3°
C4	C3	H3C2	110.7°	107.3°
C3	C4	C5	108.3°	112.1°
C3	C4	H4C1	112.6°	108.0°
C3	C4	H4C2	112.7°	109.5°
H3C1	C3	H3C2	99.6°	106.5°
C5	C4	H4C1	112.7°	110.5°
C5	C4	H4C2	112.6°	110.2°
C4	C5	C6	109.5°	109.4°
C4	C5	C7	115.7°	116.8°
C4	C5	C10	110.5°	107.6°
H4C1	C4	H4C2	97.8°	106.4°
C6	C5	C7	107.9°	108.6°
C6	C5	C10	111.3°	114.5°
C5	C6	H6C1	112.2°	110.5°
C5	C6	H6C2	112.2°	110.6°
C5	C6	H6C3	109.5°	110.6°
C7	C5	C10	101.6°	100.0°
C5	C7	O1	110.8°	111.6°
C5	C7	C8	103.4°	103.0°
C5	C7	H7	113.0°	113.1°
C5	C10	C9	102.6°	104.3°
C5	C10	C12	112.8°	112.2°
C5	C10	H10	115.5°	108.7°
H6C1	C6	H6C2	98.2°	108.4°
H6C1	C6	H6C3	112.2°	108.3°
H6C2	C6	H6C3	112.2°	108.4°
O1	C7	C8	110.7°	109.5°
O1	C7	H7	106.0°	107.7°
C7	O1	H1	110.8°	106.6°
C8	C7	H7	113.1°	111.9°
C7	C8	O2	111.8°	112.5°
C7	C8	C9	106.7°	106.6°
C7	C8	H8	109.7°	110.1°
O2	C8	C9	109.2°	111.1°
O2	C8	H8	107.2°	107.8°
C8	O2	HA	111.8°	107.0°
C9	C8	H8	112.3°	108.8°
C8	C9	C10	104.1°	104.5°
C8	C9	H9C1	114.2°	109.6°
C8	C9	H9C2	114.3°	112.6°
C10	C9	H9C1	114.2°	110.3°
C10	C9	H9C2	114.3°	111.8°
C9	C10	C12	118.3°	118.9°
C9	C10	H10	109.6°	105.8°
H9C1	C9	H9C2	96.2°	107.9°
C12	C10	H10	98.6°	106.6°
C10	C12	C14	114.4°	112.6°
C10	C12	H12	108.1°	108.9°
C14	C12	H12	105.0°	108.2°
C12	C14	C15	112.5°	109.8°
C12	C14	H141	111.1°	111.3°
C12	C14	H142	111.1°	110.0°
C15	C14	H141	111.1°	108.8°
C15	C14	H142	111.1°	110.0°
C14	C15	C16	112.0°	114.0°
C14	C15	H151	111.2°	109.0°
C14	C15	H152	111.3°	108.6°
H141	C14	H142	99.3°	106.9°
C16	C15	H151	111.3°	107.8°
C16	C15	H152	111.2°	109.8°
C15	C16	C17	120.7°	117.7°
C15	C16	C21	120.3°	122.4°
H151	C15	H152	99.1°	107.4°
C17	C16	C21	119.0°	119.9°
C16	C17	C18	120.7°	120.8°
C16	C17	H17	118.3°	120.3°
C16	C21	C20	117.8°	118.2°
C18	C17	H17	121.0°	118.8°
C17	C18	O3	119.9°	120.2°
C17	C18	C19	119.7°	119.7°
O3	C18	C19	120.4°	120.2°
C18	O3	H3	119.9°	110.3°
C18	C19	C20	122.7°	120.0°
C18	C19	H19	118.9°	119.9°
C20	C19	H19	118.4°	120.1°
C19	C20	C21	120.1°	121.3°
C19	C20	H20	119.9°	117.4°
C21	C20	H20	120.0°	121.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C12	C21	129.9°	129.7°
C3	C2	C12	H2	114.9°	115.9°
C3	C2	C21	H2	114.6°	116.3°
C2	C3	C4	H3C1	125.3°	122.4°
C2	C3	C4	H3C2	125.3°	122.5°
C2	C3	H3C1	H3C2	116.5°	119.6°
C2	C3	C4	C5	54.5°	52.3°
C2	C3	C4	H4C1	179.8°	69.6°
C2	C3	C4	H4C2	70.7°	175.0°
C3	C2	C12	C10	54.2°	53.6°
C3	C2	C12	C14	178.8°	176.7°
C3	C2	C12	H12	64.5°	65.3°
C3	C2	C21	C16	149.7°	151.4°
C3	C2	C21	C20	35.0°	33.0°
C12	C2	C21	H2	116.5°	116.0°
C12	C2	C3	C4	55.5°	50.2°
C12	C2	C3	H3C1	69.8°	72.2°
C12	C2	C3	H3C2	179.2°	170.8°
C2	C12	C10	C5	58.3°	61.6°
C2	C12	C10	C9	178.1°	176.5°
C2	C12	C10	C14	121.7°	120.9°
C2	C12	C10	H12	121.7°	119.1°
C2	C12	C10	H10	64.1°	57.2°
C2	C12	C14	H12	121.6°	118.7°
C2	C12	C14	C15	67.2°	65.1°
C2	C12	C14	H141	167.6°	174.3°
C2	C12	C14	H142	58.1°	56.0°
C12	C2	C21	C16	20.8°	23.7°
C12	C2	C21	C20	163.9°	160.6°
C21	C2	C3	C4	175.7°	177.8°
C21	C2	C3	H3C1	59.0°	55.5°
C21	C2	C3	H3C2	50.4°	61.6°
C21	C2	C12	C10	176.0°	176.8°
C21	C2	C12	C14	51.4°	53.6°
C21	C2	C12	H12	65.4°	64.4°
C2	C21	C16	C15	3.1°	4.2°
C2	C21	C16	C17	177.3°	178.3°
C2	C21	C16	C20	175.5°	175.8°
C2	C21	C20	C19	177.4°	177.9°
C2	C21	C20	H20	2.6°	1.6°
H2	C2	C3	C4	60.9°	66.5°
H2	C2	C3	H3C1	173.8°	171.1°
H2	C2	C3	H3C2	64.4°	54.1°
H2	C2	C12	C10	60.8°	62.3°
H2	C2	C12	C14	63.8°	60.8°
H2	C2	C12	H12	179.4°	178.8°
H2	C2	C21	C16	95.7°	92.3°
H2	C2	C21	C20	79.6°	83.4°
C4	C3	H3C1	H3C2	116.6°	115.6°
C3	C4	C5	H4C1	125.3°	120.4°
C3	C4	C5	H4C2	125.3°	122.3°
C3	C4	H4C1	H4C2	118.6°	117.5°
C3	C4	C5	C6	66.6°	68.7°
C3	C4	C5	C7	171.1°	167.5°
C3	C4	C5	C10	56.4°	56.2°
H3C1	C3	C4	C5	70.8°	70.1°
H3C1	C3	C4	H4C1	54.5°	168.0°
H3C1	C3	C4	H4C2	164.0°	52.5°
H3C2	C3	C4	C5	179.8°	174.7°
H3C2	C3	C4	H4C1	55.0°	52.9°
H3C2	C3	C4	H4C2	54.5°	62.6°
C5	C4	H4C1	H4C2	118.6°	119.6°
C4	C5	C6	C7	126.8°	128.5°
C4	C5	C6	C10	122.6°	120.8°
C4	C5	C7	C10	119.8°	115.6°
C4	C5	C6	H6C1	54.7°	62.7°
C4	C5	C6	H6C2	54.7°	177.3°
C4	C5	C6	H6C3	180.0°	57.3°
C4	C5	C7	O1	41.5°	41.0°
C4	C5	C7	C8	160.2°	158.3°
C4	C5	C7	H7	77.2°	80.7°
C4	C5	C10	C9	169.9°	167.5°
C4	C5	C10	C12	61.7°	62.5°
C4	C5	C10	H10	50.7°	55.1°
H4C1	C4	C5	C6	58.6°	170.9°
H4C1	C4	C5	C7	63.6°	47.1°
H4C1	C4	C5	C10	178.4°	64.3°
H4C2	C4	C5	C6	168.1°	53.6°
H4C2	C4	C5	C7	45.9°	70.2°
H4C2	C4	C5	C10	68.9°	178.4°
C6	C5	C7	C10	117.2°	120.2°
C5	C6	H6C1	H6C2	118.1°	121.4°
C5	C6	H6C1	H6C3	123.8°	121.3°
C5	C6	H6C2	H6C3	123.8°	121.4°
C6	C5	C7	O1	164.6°	165.1°
C6	C5	C7	C8	76.7°	77.5°
C6	C5	C7	H7	45.9°	43.5°
C6	C5	C10	C9	68.1°	70.7°
C6	C5	C10	C12	60.3°	59.3°
C6	C5	C10	H10	172.7°	176.8°
C7	C5	C6	H6C1	178.5°	168.9°
C7	C5	C6	H6C2	72.1°	48.8°
C7	C5	C6	H6C3	53.2°	71.2°
C5	C7	O1	C8	114.1°	113.4°
C5	C7	O1	H7	122.9°	124.7°
C5	C7	C8	H7	122.5°	121.8°
C5	C7	O1	H1	180.0°	27.3°
C5	C7	C8	O2	138.6°	147.4°
C5	C7	C8	C9	19.3°	25.4°
C5	C7	C8	H8	102.6°	92.4°
C7	C5	C10	C9	46.5°	45.1°
C7	C5	C10	C12	175.0°	175.1°
C7	C5	C10	H10	72.6°	67.4°
C10	C5	C6	H6C1	67.8°	58.1°
C10	C5	C6	H6C2	177.3°	61.9°
C10	C5	C6	H6C3	57.4°	178.0°
C10	C5	C7	O1	78.2°	74.7°
C10	C5	C7	C8	40.4°	42.7°
C10	C5	C7	H7	163.0°	163.7°
C5	C10	C9	C8	34.3°	29.7°
C5	C10	C9	C12	124.9°	125.8°
C5	C10	C9	H10	123.2°	114.5°
C5	C10	C9	H9C1	159.6°	88.1°
C5	C10	C9	H9C2	91.0°	151.8°
C5	C10	C12	H10	122.4°	118.8°
C5	C10	C12	C14	180.0°	177.5°
C5	C10	C12	H12	63.4°	57.5°
H6C1	C6	H6C2	H6C3	118.1°	117.3°
O1	C7	C8	H7	118.7°	119.3°
O1	C7	C8	O2	19.8°	28.6°
O1	C7	C8	C9	99.5°	93.4°
O1	C7	C8	H8	138.7°	148.8°
C8	C7	O1	H1	65.9°	86.1°
C7	C8	O2	C9	117.9°	119.4°
C7	C8	O2	H8	120.3°	121.5°
C7	C8	C9	H8	120.2°	118.6°
C7	C8	O2	HA	180.0°	89.0°
C7	C8	C9	C10	9.1°	2.5°
C7	C8	C9	H9C1	134.3°	115.8°
C7	C8	C9	H9C2	116.2°	124.1°
H7	C7	O1	H1	57.1°	152.0°
H7	C7	C8	O2	98.9°	90.8°
H7	C7	C8	C9	141.8°	147.3°
H7	C7	C8	H8	19.9°	29.5°
O2	C8	C9	H8	118.8°	118.5°
O2	C8	C9	C10	111.9°	120.4°
O2	C8	C9	H9C1	13.3°	121.4°
O2	C8	C9	H9C2	122.8°	1.2°
C9	C8	O2	HA	62.1°	30.4°
C8	C9	C10	H9C1	125.2°	117.8°
C8	C9	C10	H9C2	125.3°	122.1°
C8	C9	H9C1	H9C2	120.2°	123.0°
C8	C9	C10	C12	159.2°	155.5°
C8	C9	C10	H10	88.9°	84.9°
H8	C8	O2	HA	59.7°	149.5°
H8	C8	C9	C10	129.3°	121.1°
H8	C8	C9	H9C1	105.5°	2.9°
H8	C8	C9	H9C2	4.0°	117.3°
C10	C9	H9C1	H9C2	120.2°	122.5°
C9	C10	C12	H10	117.8°	119.3°
C9	C10	C12	C14	60.3°	55.6°
C9	C10	C12	H12	56.3°	64.4°
H9C1	C9	C10	C12	75.5°	37.7°
H9C1	C9	C10	H10	36.4°	157.4°
H9C2	C9	C10	C12	33.9°	82.4°
H9C2	C9	C10	H10	145.8°	37.2°
C10	C12	C14	H12	118.3°	120.5°
C10	C12	C14	C15	172.8°	174.0°
C10	C12	C14	H141	47.5°	53.5°
C10	C12	C14	H142	61.9°	64.8°
H10	C10	C12	C14	57.6°	63.7°
H10	C10	C12	H12	174.2°	176.3°
C12	C14	C15	H141	125.3°	122.0°
C12	C14	C15	H142	125.3°	121.2°
C12	C14	H141	H142	117.0°	120.1°
C12	C14	C15	C16	47.4°	45.0°
C12	C14	C15	H151	77.9°	75.5°
C12	C14	C15	H152	172.7°	167.8°
H12	C12	C14	C15	54.5°	53.5°
H12	C12	C14	H141	70.8°	67.0°
H12	C12	C14	H142	179.7°	174.7°
C15	C14	H141	H142	117.0°	118.7°
C14	C15	C16	H151	125.3°	121.2°
C14	C15	C16	H152	125.3°	122.1°
C14	C15	H151	H152	117.2°	117.4°
C14	C15	C16	C17	164.9°	167.7°
C14	C15	C16	C21	15.5°	14.8°
H141	C14	C15	C16	172.7°	167.0°
H141	C14	C15	H151	47.4°	46.5°
H141	C14	C15	H152	62.1°	70.2°
H142	C14	C15	C16	77.8°	76.2°
H142	C14	C15	H151	156.9°	163.3°
H142	C14	C15	H152	47.4°	46.6°
C16	C15	H151	H152	117.1°	118.3°
C15	C16	C17	C21	179.6°	177.6°
C15	C16	C17	C18	179.7°	179.1°
C15	C16	C17	H17	0.4°	1.0°
C15	C16	C21	C20	178.6°	180.0°
H151	C15	C16	C17	69.8°	71.1°
H151	C15	C16	C21	109.8°	106.4°
H152	C15	C16	C17	39.7°	45.6°
H152	C15	C16	C21	140.8°	136.9°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	O3	178.7°	179.7°
C16	C17	C18	C19	0.2°	0.0°
C17	C16	C21	C20	1.9°	2.6°
C21	C16	C17	C18	0.8°	1.5°
C21	C16	C17	H17	179.2°	178.6°
C16	C21	C20	C19	2.0°	2.1°
C16	C21	C20	H20	178.0°	177.3°
C17	C18	O3	C19	178.5°	179.8°
C17	C18	O3	H3	180.0°	124.9°
C17	C18	C19	C20	0.1°	0.5°
C17	C18	C19	H19	179.9°	179.2°
H17	C17	C18	O3	1.3°	0.1°
H17	C17	C18	C19	179.8°	179.9°
O3	C18	C19	C20	178.6°	179.8°
O3	C18	C19	H19	1.4°	0.6°
C19	C18	O3	H3	1.6°	55.3°
C18	C19	C20	H19	180.0°	179.7°
C18	C19	C20	C21	1.1°	0.6°
C18	C19	C20	H20	178.9°	178.9°
C19	C20	C21	H20	180.0°	179.5°
H19	C19	C20	C21	178.9°	179.7°
H19	C19	C20	H20	1.1°	0.8°

Definition date:	2006-10-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2J7Y