XE4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	C6	sing	1.52Å	1.53Å
C1	H11A	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.55Å
C2	O1	sing	1.43Å	1.43Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.55Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	C5	sing	1.52Å	1.54Å
C4	O2	sing	1.43Å	1.44Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.48Å	1.53Å
C5	C10	doub	1.33Å	1.36Å
C6	C7	doub	1.35Å	1.38Å
C7	C8	sing	1.46Å	1.47Å
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.33Å	1.35Å
C8	H8	sing	1.08Å	1.08Å
C9	C11	sing	1.50Å	1.53Å
C9	C15	sing	1.52Å	1.54Å
C10	H101	sing	1.08Å	1.08Å
C10	H102	sing	1.08Å	1.08Å
O1	HO1	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å
C11	C12	sing	1.56Å	1.57Å
C11	C16	sing	1.53Å	1.56Å
C11	H11	sing	1.09Å	1.10Å
C12	C13	sing	1.51Å	1.57Å
C12	C18	sing	1.52Å	1.55Å
C12	C26	sing	1.53Å	1.60Å
C13	C14	sing	1.54Å	1.57Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.56Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	C17	sing	1.55Å	1.56Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	C18	sing	1.55Å	1.55Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	C19	sing	1.47Å	1.49Å
C18	H18	sing	1.09Å	1.10Å
C19	C20	trip	1.17Å	1.22Å
C20	C21	sing	1.38Å	1.39Å
C21	C22	trip	1.17Å	1.21Å
C22	C23	sing	1.47Å	1.47Å
C23	C24	sing	1.53Å	1.53Å
C23	O3	sing	1.43Å	1.42Å
C23	C25	sing	1.53Å	1.53Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C24	H243	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C25	H251	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C25	H253	sing	1.09Å	1.10Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C26	H263	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	111.7°	108.4°
C2	C1	H11A	108.2°	109.6°
C2	C1	H12	108.7°	109.7°
C1	C2	C3	112.7°	109.8°
C1	C2	O1	108.8°	109.5°
C1	C2	H2	107.5°	109.4°
C6	C1	H11A	108.2°	109.7°
C6	C1	H12	108.7°	109.7°
C1	C6	C5	115.1°	116.8°
C1	C6	C7	118.6°	121.6°
H11A	C1	H12	111.2°	109.7°
C3	C2	O1	108.8°	109.3°
C3	C2	H2	107.5°	109.4°
C2	C3	C4	112.3°	109.8°
C2	C3	H31	107.9°	109.5°
C2	C3	H32	108.5°	109.4°
O1	C2	H2	111.5°	109.4°
C2	O1	HO1	109.5°	106.8°
C4	C3	H31	107.9°	109.4°
C4	C3	H32	108.5°	109.4°
C3	C4	C5	111.4°	108.3°
C3	C4	O2	109.2°	109.7°
C3	C4	H4	108.4°	109.7°
H31	C3	H32	111.7°	109.3°
C5	C4	O2	109.5°	109.8°
C5	C4	H4	108.0°	109.6°
C4	C5	C6	116.2°	116.5°
C4	C5	C10	120.7°	121.6°
O2	C4	H4	110.3°	109.7°
C4	O2	HO2	109.5°	106.9°
C6	C5	C10	123.0°	121.8°
C5	C6	C7	126.2°	121.6°
C5	C10	H101	126.1°	119.9°
C5	C10	H102	107.8°	120.0°
C6	C7	C8	126.6°	120.0°
C6	C7	H7	116.7°	120.0°
C8	C7	H7	116.7°	120.0°
C7	C8	C9	126.5°	120.0°
C7	C8	H8	116.7°	120.0°
C9	C8	H8	116.8°	120.0°
C8	C9	C11	122.5°	122.4°
C8	C9	C15	124.4°	122.4°
C11	C9	C15	113.1°	115.2°
C9	C11	C12	109.0°	106.0°
C9	C11	C16	120.7°	116.7°
C9	C11	H11	100.1°	110.7°
C9	C15	C14	113.4°	110.7°
C9	C15	H151	107.3°	109.2°
C9	C15	H152	108.1°	109.2°
H101	C10	H102	126.1°	120.1°
C12	C11	C16	103.1°	101.3°
C12	C11	H11	118.6°	110.9°
C11	C12	C13	107.3°	107.7°
C11	C12	C18	100.4°	103.1°
C11	C12	C26	113.6°	107.8°
C16	C11	H11	106.4°	110.7°
C11	C16	C17	104.7°	102.8°
C11	C16	H161	112.1°	110.7°
C11	C16	H162	111.1°	110.8°
C13	C12	C18	115.9°	119.0°
C13	C12	C26	108.9°	109.3°
C12	C13	C14	113.8°	108.1°
C12	C13	H131	107.1°	109.4°
C12	C13	H132	108.1°	109.7°
C18	C12	C26	110.6°	109.2°
C12	C18	C17	104.1°	105.1°
C12	C18	C19	112.5°	110.3°
C12	C18	H18	112.5°	110.3°
C12	C26	H261	109.4°	109.4°
C12	C26	H262	109.4°	109.5°
C12	C26	H263	109.5°	109.5°
C14	C13	H131	107.1°	109.9°
C14	C13	H132	108.1°	109.8°
C13	C14	C15	114.8°	111.8°
C13	C14	H141	106.5°	109.0°
C13	C14	H142	107.7°	109.1°
H131	C13	H132	112.9°	109.9°
C15	C14	H141	106.5°	109.0°
C15	C14	H142	107.8°	109.0°
C14	C15	H151	107.3°	109.2°
C14	C15	H152	108.2°	109.2°
H141	C14	H142	113.7°	109.0°
H151	C15	H152	112.6°	109.2°
C17	C16	H161	112.1°	110.8°
C17	C16	H162	111.1°	110.8°
C16	C17	C18	106.6°	106.4°
C16	C17	H171	111.1°	110.1°
C16	C17	H172	110.5°	110.1°
H161	C16	H162	105.8°	110.8°
C18	C17	H171	111.1°	110.1°
C18	C17	H172	110.5°	110.1°
C17	C18	C19	113.3°	110.4°
C17	C18	H18	111.6°	110.3°
H171	C17	H172	107.2°	110.1°
C19	C18	H18	103.2°	110.3°
C18	C19	C20	178.9°	180.0°
C19	C20	C21	179.1°	179.9°
C20	C21	C22	179.5°	180.0°
C21	C22	C23	179.8°	180.0°
C22	C23	C24	109.4°	109.4°
C22	C23	O3	108.1°	109.5°
C22	C23	C25	110.4°	109.5°
C24	C23	O3	109.4°	109.5°
C24	C23	C25	111.0°	109.5°
C23	C24	H241	109.4°	109.5°
C23	C24	H242	109.5°	109.5°
C23	C24	H243	109.5°	109.4°
O3	C23	C25	108.5°	109.5°
C23	O3	HO3	109.5°	106.9°
C23	C25	H251	109.4°	109.5°
C23	C25	H252	109.5°	109.5°
C23	C25	H253	109.5°	109.5°
H241	C24	H242	109.5°	109.5°
H241	C24	H243	109.5°	109.5°
H242	C24	H243	109.4°	109.4°
H251	C25	H252	109.5°	109.5°
H251	C25	H253	109.5°	109.5°
H252	C25	H253	109.5°	109.5°
H261	C26	H262	109.5°	109.5°
H261	C26	H263	109.4°	109.5°
H262	C26	H263	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H11A	119.1°	119.7°
C2	C1	C6	H12	120.0°	119.8°
C2	C1	H11A	H12	119.4°	120.5°
C1	C2	C3	O1	120.8°	120.1°
C1	C2	C3	H2	118.3°	120.1°
C1	C2	O1	H2	118.4°	119.9°
C1	C2	C3	C4	55.3°	66.2°
C1	C2	C3	H31	174.1°	173.7°
C1	C2	C3	H32	64.7°	53.9°
C2	C1	C6	C5	45.9°	46.9°
C2	C1	C6	C7	132.3°	133.4°
C1	C2	O1	HO1	30.3°	60.0°
C6	C1	H11A	H12	119.4°	120.6°
C6	C1	C2	C3	51.6°	57.7°
C6	C1	C2	O1	69.2°	177.7°
C6	C1	C2	H2	169.9°	62.3°
C1	C6	C5	C4	44.4°	43.5°
C1	C6	C5	C7	178.1°	179.7°
C1	C6	C5	C10	133.1°	136.8°
C1	C6	C7	C8	179.4°	180.0°
C1	C6	C7	H7	0.6°	0.1°
H11A	C1	C2	C3	170.7°	177.4°
H11A	C1	C2	O1	49.9°	62.6°
H11A	C1	C2	H2	71.0°	57.3°
H11A	C1	C6	C5	165.0°	166.6°
H11A	C1	C6	C7	13.3°	13.7°
H12	C1	C2	C3	68.4°	62.1°
H12	C1	C2	O1	170.8°	58.0°
H12	C1	C2	H2	49.9°	177.9°
H12	C1	C6	C5	74.1°	72.9°
H12	C1	C6	C7	107.7°	106.9°
C3	C2	O1	H2	118.4°	119.8°
C2	C3	C4	H31	118.8°	120.2°
C2	C3	C4	H32	120.0°	120.1°
C2	C3	H31	H32	119.2°	119.8°
C2	C3	C4	C5	51.0°	57.8°
C2	C3	C4	O2	172.1°	62.1°
C2	C3	C4	H4	67.8°	177.4°
C3	C2	O1	HO1	92.9°	179.7°
O1	C2	C3	C4	65.6°	173.7°
O1	C2	C3	H31	53.2°	53.6°
O1	C2	C3	H32	174.4°	66.2°
H2	C2	C3	C4	173.5°	53.9°
H2	C2	C3	H31	67.7°	66.2°
H2	C2	C3	H32	53.5°	174.0°
H2	C2	O1	HO1	148.7°	59.9°
C4	C3	H31	H32	119.2°	119.8°
C3	C4	C5	O2	120.9°	119.8°
C3	C4	C5	H4	118.9°	119.6°
C3	C4	O2	H4	119.0°	120.6°
C3	C4	C5	C6	46.0°	46.9°
C3	C4	C5	C10	131.6°	133.4°
C3	C4	O2	HO2	66.6°	180.0°
H31	C3	C4	C5	169.8°	178.0°
H31	C3	C4	O2	69.1°	58.1°
H31	C3	C4	H4	51.0°	62.5°
H32	C3	C4	C5	69.0°	62.3°
H32	C3	C4	O2	52.1°	177.8°
H32	C3	C4	H4	172.3°	57.3°
C5	C4	O2	H4	118.8°	120.5°
C4	C5	C6	C10	177.5°	179.7°
C4	C5	C6	C7	133.7°	136.8°
C4	C5	C10	H101	0.0°	0.1°
C4	C5	C10	H102	180.0°	179.9°
C5	C4	O2	HO2	55.6°	61.0°
O2	C4	C5	C6	166.9°	72.9°
O2	C4	C5	C10	10.6°	106.8°
H4	C4	C5	C6	72.9°	166.5°
H4	C4	C5	C10	109.5°	13.7°
H4	C4	O2	HO2	174.4°	59.5°
C5	C6	C7	C8	2.7°	0.3°
C5	C6	C7	H7	177.4°	179.8°
C6	C5	C10	H101	177.4°	179.7°
C6	C5	C10	H102	2.6°	0.3°
C10	C5	C6	C7	48.8°	42.9°
C5	C10	H101	H102	180.0°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	137.1°	180.0°
C6	C7	C8	H8	42.9°	0.1°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C11	178.3°	180.0°
C7	C8	C9	C15	0.2°	0.0°
H7	C7	C8	C9	42.9°	0.1°
H7	C7	C8	H8	137.1°	NaN°
C8	C9	C11	C15	178.7°	180.0°
C8	C9	C11	C12	116.1°	122.2°
C8	C9	C11	C16	2.8°	10.4°
C8	C9	C11	H11	118.8°	117.5°
C8	C9	C15	C14	130.6°	129.8°
C8	C9	C15	H151	12.3°	109.9°
C8	C9	C15	H152	109.4°	9.4°
H8	C8	C9	C11	1.6°	0.1°
H8	C8	C9	C15	179.8°	180.0°
C9	C11	C12	C16	129.3°	122.3°
C9	C11	C12	H11	113.5°	120.2°
C9	C11	C16	H11	112.8°	127.9°
C9	C11	C12	C13	64.5°	65.6°
C9	C11	C12	C18	174.0°	167.7°
C9	C11	C12	C26	55.9°	52.3°
C11	C9	C15	C14	48.0°	50.2°
C11	C9	C15	H151	166.3°	70.1°
C11	C9	C15	H152	72.0°	170.5°
C9	C11	C16	C17	152.2°	156.8°
C9	C11	C16	H161	86.0°	84.9°
C9	C11	C16	H162	32.1°	38.5°
C15	C9	C11	C12	62.5°	57.7°
C15	C9	C11	C16	178.6°	169.6°
C15	C9	C11	H11	62.6°	62.6°
C9	C15	C14	C13	37.6°	48.6°
C9	C15	C14	H151	118.3°	120.3°
C9	C15	C14	H152	120.0°	120.3°
C9	C15	C14	H141	155.2°	169.1°
C9	C15	C14	H142	82.5°	72.1°
C9	C15	H151	H152	118.9°	119.4°
C12	C11	C16	H11	125.5°	117.6°
C11	C12	C13	C18	111.2°	116.8°
C11	C12	C13	C26	123.3°	116.9°
C11	C12	C18	C26	120.2°	114.4°
C11	C12	C13	C14	55.3°	67.2°
C11	C12	C13	H131	62.8°	52.4°
C11	C12	C13	H132	175.3°	173.0°
C12	C11	C16	C17	30.4°	42.3°
C12	C11	C16	H161	152.2°	160.6°
C12	C11	C16	H162	89.6°	76.1°
C11	C12	C18	C17	42.1°	30.1°
C11	C12	C18	C19	165.1°	149.1°
C11	C12	C18	H18	78.9°	88.8°
C11	C12	C26	H261	121.4°	56.2°
C11	C12	C26	H262	118.6°	63.8°
C11	C12	C26	H263	1.4°	176.1°
C16	C11	C12	C13	166.1°	172.1°
C16	C11	C12	C18	44.7°	45.4°
C16	C11	C12	C26	73.4°	70.0°
C11	C16	C17	H161	121.8°	118.3°
C11	C16	C17	H162	120.0°	118.3°
C11	C16	H161	H162	121.3°	123.3°
C11	C16	C17	C18	4.2°	24.2°
C11	C16	C17	H171	117.0°	95.1°
C11	C16	C17	H172	124.2°	143.4°
H11	C11	C12	C13	49.0°	54.6°
H11	C11	C12	C18	72.4°	72.1°
H11	C11	C12	C26	169.4°	172.5°
H11	C11	C16	C17	95.1°	75.4°
H11	C11	C16	H161	26.7°	43.0°
H11	C11	C16	H162	144.9°	166.3°
C13	C12	C18	C26	124.6°	126.4°
C12	C13	C14	H131	118.1°	119.3°
C12	C13	C14	H132	120.0°	119.7°
C12	C13	H131	H132	118.8°	120.5°
C12	C13	C14	C15	42.8°	58.9°
C12	C13	C14	H141	160.5°	179.4°
C12	C13	C14	H142	77.2°	61.7°
C13	C12	C18	C17	157.3°	149.2°
C13	C12	C18	C19	79.7°	91.8°
C13	C12	C18	H18	36.2°	30.4°
C13	C12	C26	H261	1.9°	60.7°
C13	C12	C26	H262	121.9°	179.3°
C13	C12	C26	H263	118.1°	59.3°
C18	C12	C13	C14	166.5°	176.0°
C18	C12	C13	H131	48.4°	64.4°
C18	C12	C13	H132	73.5°	56.3°
C12	C18	C17	C16	23.9°	3.9°
C12	C18	C17	C19	122.5°	118.9°
C12	C18	C17	H18	121.6°	118.9°
C12	C18	C17	H171	145.0°	123.1°
C12	C18	C17	H172	96.1°	115.3°
C12	C18	C19	H18	121.4°	122.1°
C12	C18	C19	C20	0.4°	171.4°
C18	C12	C26	H261	126.6°	167.5°
C18	C12	C26	H262	6.6°	47.6°
C18	C12	C26	H263	113.4°	72.5°
C26	C12	C13	C14	68.0°	49.7°
C26	C12	C13	H131	173.9°	169.3°
C26	C12	C13	H132	52.0°	70.0°
C26	C12	C18	C17	78.1°	84.3°
C26	C12	C18	C19	44.9°	34.7°
C26	C12	C18	H18	160.8°	156.8°
C12	C26	H261	H262	120.0°	120.0°
C12	C26	H261	H263	120.0°	120.0°
C12	C26	H262	H263	120.0°	120.1°
C14	C13	H131	H132	118.8°	120.9°
C13	C14	C15	H141	117.6°	120.6°
C13	C14	C15	H142	120.0°	120.6°
C13	C14	H141	H142	118.5°	119.0°
C13	C14	C15	H151	155.9°	71.7°
C13	C14	C15	H152	82.4°	168.9°
H131	C13	C14	C15	75.3°	60.4°
H131	C13	C14	H141	42.3°	60.1°
H131	C13	C14	H142	164.7°	179.0°
H132	C13	C14	C15	162.9°	178.5°
H132	C13	C14	H141	79.5°	60.9°
H132	C13	C14	H142	42.8°	58.0°
C15	C14	H141	H142	118.5°	118.8°
C14	C15	H151	H152	118.9°	119.4°
H141	C14	C15	H151	86.5°	48.9°
H141	C14	C15	H152	35.2°	70.5°
H142	C14	C15	H151	35.8°	167.7°
H142	C14	C15	H152	157.6°	48.3°
C17	C16	H161	H162	121.3°	123.4°
C16	C17	C18	H171	121.1°	119.2°
C16	C17	C18	H172	120.0°	119.2°
C16	C17	H171	H172	120.8°	121.5°
C16	C17	C18	C19	146.4°	122.8°
C16	C17	C18	H18	97.7°	115.0°
H161	C16	C17	C18	126.0°	142.5°
H161	C16	C17	H171	4.8°	23.2°
H161	C16	C17	H172	114.0°	98.3°
H162	C16	C17	C18	115.8°	94.1°
H162	C16	C17	H171	123.0°	146.6°
H162	C16	C17	H172	4.2°	25.1°
C18	C17	H171	H172	120.8°	121.5°
C17	C18	C19	H18	120.9°	122.1°
C17	C18	C19	C20	118.1°	55.7°
H171	C17	C18	C19	92.5°	117.9°
H171	C17	C18	H18	23.5°	4.2°
H172	C17	C18	C19	26.4°	3.6°
H172	C17	C18	H18	142.3°	125.8°
C18	C19	C20	C21	0.9°	83.4°
H18	C18	C19	C20	121.0°	66.5°
C19	C20	C21	C22	23.0°	144.0°
C20	C21	C22	C23	79.0°	50.9°
C21	C22	C23	C24	49.1°	164.8°
C21	C22	C23	O3	69.9°	75.2°
C21	C22	C23	C25	171.6°	44.8°
C22	C23	C24	O3	118.2°	119.9°
C22	C23	C24	C25	122.1°	120.0°
C22	C23	O3	C25	119.7°	120.1°
C22	C23	C24	H241	142.0°	60.1°
C22	C23	C24	H242	97.9°	60.0°
C22	C23	C24	H243	22.1°	180.0°
C22	C23	O3	HO3	156.7°	60.0°
C22	C23	C25	H251	117.8°	180.0°
C22	C23	C25	H252	2.2°	60.0°
C22	C23	C25	H253	122.2°	60.0°
C24	C23	O3	C25	121.2°	120.0°
C23	C24	H241	H242	120.0°	120.1°
C23	C24	H241	H243	120.0°	120.0°
C23	C24	H242	H243	120.0°	119.9°
C24	C23	O3	HO3	37.7°	59.9°
C24	C23	C25	H251	120.7°	60.0°
C24	C23	C25	H252	119.3°	180.0°
C24	C23	C25	H253	0.7°	60.0°
O3	C23	C24	H241	23.9°	180.0°
O3	C23	C24	H242	143.9°	59.9°
O3	C23	C24	H243	96.1°	60.0°
O3	C23	C25	H251	0.5°	60.0°
O3	C23	C25	H252	120.5°	60.0°
O3	C23	C25	H253	119.5°	180.0°
C25	C23	C24	H241	95.8°	60.0°
C25	C23	C24	H242	24.2°	180.0°
C25	C23	C24	H243	144.2°	60.0°
C25	C23	O3	HO3	83.6°	180.0°
C23	C25	H251	H252	120.0°	120.0°
C23	C25	H251	H253	120.0°	120.0°
C23	C25	H252	H253	120.0°	120.0°
H241	C24	H242	H243	120.0°	120.0°
H251	C25	H252	H253	120.0°	120.0°
H261	C26	H262	H263	120.0°	120.0°

Definition date:	2006-06-20
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB