AS4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C20	sing	1.53Å	1.56Å
C1	C	sing	1.55Å	1.59Å
C1	C2	sing	1.52Å	1.56Å
C1	H1	sing	1.09Å	1.12Å
C5	C	sing	1.52Å	1.57Å
C5	C4	sing	1.54Å	1.55Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.12Å
C6	C	sing	1.51Å	1.58Å
C6	O1	doub	1.21Å	1.43Å
C6	H6	sing	1.08Å	1.10Å
C7	C8	sing	1.50Å	1.56Å
C7	C15	sing	1.53Å	1.57Å
C7	C3	sing	1.53Å	1.60Å
C7	C12	sing	1.52Å	1.57Å
C8	C9	doub	1.34Å	1.36Å
C8	C13	sing	1.52Å	1.55Å
C9	C10	sing	1.47Å	1.54Å
C9	H9	sing	1.08Å	1.10Å
C10	O2	doub	1.21Å	1.23Å
C10	C11	sing	1.52Å	1.55Å
C15	H151	sing	1.09Å	1.12Å
C15	H152	sing	1.09Å	1.12Å
C15	H153	sing	1.09Å	1.11Å
C16	C17	sing	1.55Å	1.55Å
C16	C20	sing	1.55Å	1.55Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C17	C18	sing	1.51Å	1.57Å
C17	C	sing	1.53Å	1.56Å
C17	H17	sing	1.09Å	1.12Å
C18	C19	sing	1.51Å	1.53Å
C18	O3	doub	1.21Å	1.21Å
C19	O4	sing	1.43Å	1.43Å
C19	H191	sing	1.09Å	1.11Å
C19	H192	sing	1.09Å	1.12Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.11Å
C2	C3	sing	1.53Å	1.56Å
C2	C14	sing	1.53Å	1.58Å
C2	H2	sing	1.09Å	1.11Å
C3	C4	sing	1.54Å	1.61Å
C3	H3	sing	1.09Å	1.12Å
C4	O	sing	1.43Å	1.45Å
C4	H4	sing	1.09Å	1.12Å
O	HO	sing	0.97Å	0.95Å
C11	C12	sing	1.53Å	1.54Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C13	C14	sing	1.53Å	1.56Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.11Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C1	C	104.4°	102.3°
C20	C1	C2	115.3°	115.8°
C20	C1	H1	109.7°	110.4°
C1	C20	C16	105.9°	102.9°
C1	C20	H201	113.5°	110.7°
C1	C20	H202	113.5°	110.7°
C	C1	C2	111.1°	107.2°
C	C1	H1	114.0°	110.5°
C1	C	C5	105.0°	108.2°
C1	C	C6	114.7°	108.9°
C1	C	C17	97.7°	103.1°
C2	C1	H1	102.7°	110.3°
C1	C2	C3	106.6°	109.2°
C1	C2	C14	115.0°	109.7°
C1	C2	H2	107.7°	110.0°
C	C5	C4	98.5°	107.2°
C	C5	H51	116.5°	109.9°
C	C5	H52	116.5°	109.9°
C5	C	C6	99.7°	109.9°
C5	C	C17	117.5°	116.5°
C4	C5	H51	116.4°	109.9°
C4	C5	H52	116.4°	109.9°
C5	C4	C3	109.5°	113.6°
C5	C4	O	103.6°	109.0°
C5	C4	H4	114.2°	109.0°
H51	C5	H52	93.9°	109.9°
C	C6	O1	113.9°	120.0°
C	C6	H6	127.4°	120.0°
C6	C	C17	121.9°	109.8°
O1	C6	H6	118.7°	119.9°
C8	C7	C15	106.6°	108.0°
C8	C7	C3	113.0°	109.3°
C8	C7	C12	107.6°	114.1°
C7	C8	C9	122.5°	123.3°
C7	C8	C13	115.4°	118.8°
C15	C7	C3	112.1°	107.9°
C15	C7	C12	111.3°	108.0°
C7	C15	H151	106.6°	109.5°
C7	C15	H152	113.3°	109.4°
C7	C15	H153	113.3°	109.4°
C3	C7	C12	106.3°	109.3°
C7	C3	C2	111.6°	110.6°
C7	C3	C4	113.8°	112.1°
C7	C3	H3	104.9°	108.4°
C7	C12	C11	114.5°	111.6°
C7	C12	H121	110.4°	109.1°
C7	C12	H122	110.4°	109.0°
C9	C8	C13	122.0°	117.8°
C8	C9	C10	121.8°	120.2°
C8	C9	H9	112.8°	119.8°
C8	C13	C14	111.8°	108.8°
C8	C13	H131	111.3°	109.6°
C8	C13	H132	111.3°	109.6°
C10	C9	H9	125.4°	119.9°
C9	C10	O2	122.9°	121.8°
C9	C10	C11	117.5°	116.5°
O2	C10	C11	119.6°	121.7°
C10	C11	C12	104.3°	107.4°
C10	C11	H111	114.1°	109.9°
C10	C11	H112	114.1°	109.8°
H151	C15	H152	113.2°	109.5°
H151	C15	H153	113.3°	109.5°
H152	C15	H153	97.2°	109.5°
C17	C16	C20	104.8°	106.4°
C17	C16	H161	114.0°	110.0°
C17	C16	H162	114.0°	110.1°
C16	C17	C18	115.3°	110.3°
C16	C17	C	105.2°	105.7°
C16	C17	H17	111.5°	110.3°
C20	C16	H161	114.0°	110.1°
C20	C16	H162	114.0°	110.1°
C16	C20	H201	113.6°	110.7°
C16	C20	H202	113.6°	110.7°
H161	C16	H162	96.5°	110.1°
C18	C17	C	117.0°	110.8°
C18	C17	H17	98.1°	110.2°
C17	C18	C19	117.8°	120.0°
C17	C18	O3	120.0°	120.0°
C	C17	H17	109.7°	109.5°
C19	C18	O3	122.2°	120.0°
C18	C19	O4	108.9°	109.5°
C18	C19	H191	112.4°	109.5°
C18	C19	H192	112.4°	109.4°
O4	C19	H191	112.4°	109.5°
O4	C19	H192	112.4°	109.5°
C19	O4	HO4	108.9°	106.8°
H191	C19	H192	98.0°	109.5°
H201	C20	H202	96.9°	110.8°
C3	C2	C14	109.1°	109.9°
C3	C2	H2	113.6°	108.0°
C2	C3	C4	109.7°	112.9°
C2	C3	H3	109.5°	103.2°
C14	C2	H2	105.0°	110.0°
C2	C14	C13	113.5°	109.2°
C2	C14	H141	110.7°	109.5°
C2	C14	H142	110.8°	109.5°
C4	C3	H3	107.0°	109.0°
C3	C4	O	112.1°	105.0°
C3	C4	H4	106.0°	111.0°
O	C4	H4	111.7°	109.0°
C4	O	HO	103.6°	106.8°
C12	C11	H111	114.2°	109.8°
C12	C11	H112	114.2°	109.9°
C11	C12	H121	110.3°	109.1°
C11	C12	H122	110.3°	109.0°
H111	C11	H112	96.3°	110.0°
H121	C12	H122	99.9°	109.0°
C14	C13	H131	111.4°	109.6°
C14	C13	H132	111.4°	109.6°
C13	C14	H141	110.7°	109.5°
C13	C14	H142	110.7°	109.5°
H131	C13	H132	99.0°	109.7°
H141	C14	H142	99.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C1	C	C2	124.8°	122.2°
C20	C1	C	H1	119.7°	117.5°
C20	C1	C2	H1	119.3°	126.2°
C20	C1	C	C5	164.3°	167.2°
C20	C1	C	C6	87.3°	73.3°
C1	C20	C16	C17	2.3°	24.0°
C1	C20	C16	H201	125.2°	118.4°
C1	C20	C16	H202	125.2°	118.4°
C1	C20	C16	H161	127.6°	143.2°
C1	C20	C16	H162	122.9°	95.3°
C20	C1	C	C17	43.1°	43.3°
C1	C20	H201	H202	119.5°	123.3°
C20	C1	C2	C3	175.5°	175.3°
C20	C1	C2	C14	63.5°	64.1°
C20	C1	C2	H2	53.2°	57.0°
C	C1	C2	H1	122.3°	120.3°
C1	C	C5	C6	118.9°	118.8°
C1	C	C5	C17	107.2°	115.5°
C1	C	C5	C4	73.6°	64.4°
C1	C	C5	H51	161.1°	176.1°
C1	C	C5	H52	51.6°	55.0°
C1	C	C6	C17	117.3°	112.2°
C1	C	C6	O1	162.8°	22.7°
C1	C	C6	H6	17.3°	157.3°
C1	C	C17	C16	45.1°	28.0°
C	C1	C20	C16	26.1°	41.1°
C1	C	C17	C18	174.6°	147.5°
C1	C	C17	H17	75.0°	90.8°
C	C1	C20	H201	99.2°	77.2°
C	C1	C20	H202	151.3°	159.5°
C	C1	C2	C3	57.0°	61.9°
C	C1	C2	C14	178.1°	177.5°
C	C1	C2	H2	65.2°	56.4°
C2	C1	C	C5	70.9°	70.5°
C2	C1	C	C6	37.5°	48.9°
C1	C2	C3	C7	179.2°	178.2°
C2	C1	C20	C16	148.2°	157.4°
C2	C1	C	C17	167.9°	165.5°
C2	C1	C20	H201	22.9°	39.0°
C2	C1	C20	H202	86.6°	84.3°
C1	C2	C3	C14	124.7°	120.5°
C1	C2	C3	H2	118.5°	119.6°
C1	C2	C14	H2	118.2°	121.1°
C1	C2	C3	C4	52.1°	51.6°
C1	C2	C3	H3	65.1°	66.0°
C1	C2	C14	C13	178.3°	176.7°
C1	C2	C14	H141	53.1°	56.8°
C1	C2	C14	H142	56.4°	63.4°
H1	C1	C	C5	44.6°	49.7°
H1	C1	C	C6	153.0°	169.2°
H1	C1	C20	C16	96.5°	76.4°
H1	C1	C	C17	76.6°	74.3°
H1	C1	C20	H201	138.2°	165.2°
H1	C1	C20	H202	28.8°	41.9°
H1	C1	C2	C3	65.2°	58.4°
H1	C1	C2	C14	55.8°	62.1°
H1	C1	C2	H2	172.5°	176.8°
C	C5	C4	H51	125.3°	119.5°
C	C5	C4	H52	125.3°	119.4°
C	C5	H51	H52	122.3°	121.1°
C5	C	C6	C17	131.1°	129.4°
C5	C	C6	O1	85.7°	141.1°
C5	C	C6	H6	94.3°	38.9°
C5	C	C17	C16	156.5°	146.3°
C5	C	C17	C18	74.1°	94.2°
C5	C	C17	H17	36.4°	27.6°
C	C5	C4	C3	72.7°	53.7°
C	C5	C4	O	47.1°	63.0°
C	C5	C4	H4	168.7°	178.1°
C4	C5	H51	H52	122.1°	121.2°
C4	C5	C	C6	45.3°	54.4°
C5	C4	C3	C7	169.2°	173.9°
C4	C5	C	C17	179.2°	179.9°
C5	C4	C3	C2	64.9°	48.1°
C5	C4	C3	O	114.4°	119.0°
C5	C4	C3	H4	123.6°	123.3°
C5	C4	C3	H3	53.8°	66.0°
C5	C4	O	H4	123.3°	118.9°
C5	C4	O	HO	180.0°	60.0°
H51	C5	C	C6	80.0°	65.1°
H51	C5	C	C17	53.9°	60.6°
H51	C5	C4	C3	162.0°	173.1°
H51	C5	C4	O	78.2°	56.4°
H51	C5	C4	H4	43.4°	62.5°
H52	C5	C	C6	170.5°	173.8°
H52	C5	C	C17	55.6°	60.5°
H52	C5	C4	C3	52.6°	65.7°
H52	C5	C4	O	172.4°	177.6°
H52	C5	C4	H4	66.0°	58.7°
C	C6	O1	H6	180.0°	180.0°
C6	C	C17	C16	80.3°	87.9°
C6	C	C17	C18	49.2°	31.6°
C6	C	C17	H17	159.6°	153.3°
O1	C6	C	C17	45.5°	89.5°
H6	C6	C	C17	134.6°	90.5°
C8	C7	C15	C3	124.1°	118.1°
C8	C7	C15	C12	117.0°	123.8°
C8	C7	C3	C12	117.8°	125.5°
C7	C8	C9	C13	177.8°	177.1°
C7	C8	C9	C10	0.1°	1.2°
C7	C8	C9	H9	179.9°	179.8°
C8	C7	C15	H151	180.0°	46.6°
C8	C7	C15	H152	54.8°	73.4°
C8	C7	C15	H153	54.7°	166.6°
C8	C7	C3	C2	50.3°	51.7°
C8	C7	C3	C4	175.2°	178.7°
C8	C7	C3	H3	68.1°	60.8°
C8	C7	C12	C11	55.0°	40.5°
C8	C7	C12	H121	179.8°	161.1°
C8	C7	C12	H122	70.2°	80.0°
C7	C8	C13	C14	45.8°	51.1°
C7	C8	C13	H131	79.5°	68.7°
C7	C8	C13	H132	171.1°	170.9°
C15	C7	C3	C12	121.8°	117.2°
C15	C7	C8	C9	99.5°	108.8°
C15	C7	C8	C13	78.5°	68.3°
C7	C15	H151	H152	125.2°	120.0°
C7	C15	H151	H153	125.3°	120.0°
C7	C15	H152	H153	119.2°	120.0°
C15	C7	C3	C2	70.1°	65.5°
C15	C7	C3	C4	54.8°	61.5°
C15	C7	C3	H3	171.5°	178.1°
C15	C7	C12	C11	61.4°	79.6°
C15	C7	C12	H121	63.9°	41.0°
C15	C7	C12	H122	173.4°	160.0°
C3	C7	C8	C9	137.0°	134.0°
C3	C7	C8	C13	45.0°	49.0°
C3	C7	C15	H151	55.9°	164.7°
C3	C7	C15	H152	178.9°	44.7°
C3	C7	C15	H153	69.4°	75.3°
C7	C3	C2	C4	127.1°	126.6°
C7	C3	C2	H3	115.7°	115.8°
C7	C3	C2	C14	56.0°	61.4°
C7	C3	C2	H2	60.8°	58.6°
C7	C3	C4	H3	115.4°	120.1°
C7	C3	C4	O	76.4°	54.9°
C7	C3	C4	H4	45.6°	62.8°
C3	C7	C12	C11	176.3°	163.3°
C3	C7	C12	H121	58.4°	76.1°
C3	C7	C12	H122	51.1°	42.8°
C12	C7	C8	C9	20.0°	11.2°
C12	C7	C8	C13	162.1°	171.7°
C7	C12	C11	C10	64.8°	58.0°
C12	C7	C15	H151	63.0°	77.3°
C12	C7	C15	H152	62.2°	162.7°
C12	C7	C15	H153	171.7°	42.7°
C12	C7	C3	C2	168.1°	177.3°
C12	C7	C3	C4	67.0°	55.7°
C12	C7	C3	H3	49.6°	64.7°
C7	C12	C11	H121	125.3°	120.6°
C7	C12	C11	H122	125.3°	120.5°
C7	C12	C11	H111	169.9°	61.5°
C7	C12	C11	H112	60.5°	177.4°
C7	C12	H121	H122	116.3°	118.9°
C8	C9	C10	H9	180.0°	179.0°
C8	C9	C10	O2	169.7°	158.4°
C8	C9	C10	C11	11.3°	21.6°
C9	C8	C13	C14	136.2°	131.7°
C9	C8	C13	H131	98.5°	108.5°
C9	C8	C13	H132	10.9°	11.9°
C13	C8	C9	C10	177.7°	178.3°
C13	C8	C9	H9	2.3°	2.7°
C8	C13	C14	C2	52.9°	55.3°
C8	C13	C14	H131	125.3°	119.8°
C8	C13	C14	H132	125.2°	119.8°
C8	C13	H131	H132	117.1°	120.4°
C8	C13	C14	H141	72.4°	175.2°
C8	C13	C14	H142	178.2°	64.7°
C9	C10	O2	C11	178.9°	180.0°
C9	C10	C11	C12	40.8°	49.2°
C9	C10	C11	H111	166.1°	70.3°
C9	C10	C11	H112	84.5°	168.6°
H9	C9	C10	O2	10.3°	20.6°
H9	C9	C10	C11	168.6°	159.3°
O2	C10	C11	C12	140.2°	130.8°
O2	C10	C11	H111	14.9°	109.7°
O2	C10	C11	H112	94.5°	11.4°
C10	C11	C12	H111	125.3°	119.5°
C10	C11	C12	H112	125.3°	119.4°
C10	C11	H111	H112	120.0°	121.0°
C10	C11	C12	H121	169.9°	178.6°
C10	C11	C12	H122	60.5°	62.5°
H151	C15	H152	H153	119.3°	120.0°
C17	C16	C20	H161	125.2°	119.2°
C17	C16	C20	H162	125.3°	119.3°
C17	C16	H161	H162	119.9°	121.5°
C16	C17	C18	C	124.5°	116.7°
C16	C17	C18	H17	118.5°	122.0°
C16	C17	C	H17	120.1°	118.8°
C16	C17	C18	C19	164.6°	155.7°
C16	C17	C18	O3	15.3°	24.2°
C17	C16	C20	H201	127.6°	94.4°
C17	C16	C20	H202	122.9°	142.3°
C20	C16	H161	H162	119.9°	121.5°
C20	C16	C17	C18	161.1°	122.5°
C20	C16	C17	C	30.7°	2.7°
C20	C16	C17	H17	88.2°	115.5°
C16	C20	H201	H202	119.5°	123.2°
H161	C16	C17	C18	73.7°	3.3°
H161	C16	C17	C	155.9°	116.5°
H161	C16	C17	H17	37.1°	125.3°
H161	C16	C20	H201	107.2°	24.8°
H161	C16	C20	H202	2.3°	98.5°
H162	C16	C17	C18	35.8°	118.2°
H162	C16	C17	C	94.6°	122.0°
H162	C16	C17	H17	146.6°	3.7°
H162	C16	C20	H201	2.3°	146.3°
H162	C16	C20	H202	111.8°	23.0°
C18	C17	C	H17	110.4°	121.7°
C17	C18	C19	O3	180.0°	180.0°
C17	C18	C19	O4	161.5°	180.0°
C17	C18	C19	H191	73.2°	60.0°
C17	C18	C19	H192	36.3°	60.0°
C	C17	C18	C19	70.9°	87.5°
C	C17	C18	O3	109.2°	92.5°
H17	C17	C18	C19	46.1°	33.7°
H17	C17	C18	O3	133.9°	146.2°
C18	C19	O4	H191	125.3°	120.0°
C18	C19	O4	H192	125.2°	119.9°
C18	C19	H191	H192	118.3°	120.0°
C18	C19	O4	HO4	180.0°	180.0°
O3	C18	C19	O4	18.5°	0.1°
O3	C18	C19	H191	106.8°	120.0°
O3	C18	C19	H192	143.7°	120.0°
O4	C19	H191	H192	118.3°	120.0°
H191	C19	O4	HO4	54.7°	60.0°
H192	C19	O4	HO4	54.7°	60.0°
C3	C2	C14	H2	122.2°	118.7°
C2	C3	C4	H3	118.7°	114.1°
C2	C3	C4	O	49.4°	70.9°
C2	C3	C4	H4	171.5°	171.4°
C3	C2	C14	C13	58.6°	63.1°
C3	C2	C14	H141	66.6°	176.9°
C3	C2	C14	H142	176.1°	56.8°
C14	C2	C3	C4	176.8°	172.0°
C14	C2	C3	H3	59.7°	54.4°
C2	C14	C13	H141	125.3°	119.9°
C2	C14	C13	H142	125.3°	119.9°
C2	C14	C13	H131	72.4°	64.5°
C2	C14	C13	H132	178.1°	175.1°
C2	C14	H141	H142	116.6°	120.1°
H2	C2	C3	C4	66.3°	68.0°
H2	C2	C3	H3	176.5°	174.4°
H2	C2	C14	C13	63.5°	55.6°
H2	C2	C14	H141	171.2°	64.3°
H2	C2	C14	H142	61.7°	175.5°
C3	C4	O	H4	118.7°	119.0°
C3	C4	O	HO	62.0°	178.0°
H3	C3	C4	O	168.1°	175.0°
H3	C3	C4	H4	69.8°	57.3°
H4	C4	O	HO	56.7°	58.9°
C12	C11	H111	H112	120.1°	121.0°
C11	C12	H121	H122	116.2°	118.9°
H111	C11	C12	H121	44.7°	59.1°
H111	C11	C12	H122	64.8°	178.1°
H112	C11	C12	H121	64.8°	62.0°
H112	C11	C12	H122	174.3°	56.9°
C14	C13	H131	H132	117.3°	120.4°
C13	C14	H141	H142	116.5°	120.1°
H131	C13	C14	H141	162.4°	55.4°
H131	C13	C14	H142	52.9°	175.5°
H132	C13	C14	H141	52.9°	65.0°
H132	C13	C14	H142	56.6°	55.1°

Definition date:	2005-07-14
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	2AA2