RRV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C2	C4	sing	1.53Å	1.52Å
C2	C6	sing	1.53Å	1.53Å
C4	O5	sing	1.43Å	1.42Å
C6	C7	sing	1.51Å	1.51Å
C6	O22	sing	1.43Å	1.43Å
C7	O8	doub	1.21Å	1.22Å
C7	N9	sing	1.35Å	1.38Å
N9	C10	sing	1.46Å	1.44Å
C10	C11	sing	1.53Å	1.52Å
C11	C12	sing	1.53Å	1.52Å
C12	O13	sing	1.43Å	1.42Å
C12	C15	sing	1.53Å	1.53Å
C15	C16	sing	1.51Å	1.49Å
C16	C17	doub	1.38Å	1.38Å	Aromatic
C16	C21	sing	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
O5	HO5	sing	0.97Å	0.95Å
C6	H6	sing	1.09Å	1.10Å
N9	HN9	sing	0.97Å	1.00Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
O13	HO13	sing	0.97Å	0.95Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
O22	HO22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	109.3°	109.5°
C1	C2	C4	107.1°	109.5°
C1	C2	C6	112.6°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.5°
C3	C2	C4	109.1°	109.5°
C3	C2	C6	111.2°	109.5°
C2	C3	H3	109.5°	109.5°
C2	C3	H3A	109.5°	109.5°
C2	C3	H3B	109.4°	109.5°
C4	C2	C6	107.4°	109.4°
C2	C4	O5	111.2°	109.4°
C2	C4	H4	109.0°	109.5°
C2	C4	H4A	109.0°	109.5°
C2	C6	C7	113.3°	109.5°
C2	C6	O22	109.8°	109.5°
C2	C6	H6	108.8°	109.5°
O5	C4	H4	109.0°	109.5°
O5	C4	H4A	109.0°	109.4°
C4	O5	HO5	109.5°	113.9°
C7	C6	O22	105.7°	109.4°
C6	C7	O8	122.9°	120.0°
C6	C7	N9	111.8°	120.0°
C7	C6	H6	109.0°	109.5°
O22	C6	H6	110.2°	109.5°
C6	O22	HO22	109.5°	114.0°
O8	C7	N9	125.2°	120.0°
C7	N9	C10	121.7°	120.0°
C7	N9	HN9	119.1°	120.0°
N9	C10	C11	110.0°	109.4°
C10	N9	HN9	119.2°	120.0°
N9	C10	H10	109.4°	109.5°
N9	C10	H10A	109.4°	109.5°
C10	C11	C12	109.8°	109.5°
C11	C10	H10	109.3°	109.4°
C11	C10	H10A	109.4°	109.5°
C10	C11	H11	109.4°	109.5°
C10	C11	H11A	109.4°	109.5°
C11	C12	O13	107.6°	109.5°
C11	C12	C15	117.4°	109.5°
C12	C11	H11	109.4°	109.4°
C12	C11	H11A	109.4°	109.4°
C11	C12	H12	107.2°	109.4°
O13	C12	C15	108.7°	109.5°
O13	C12	H12	108.5°	109.5°
C12	O13	HO13	109.5°	113.9°
C12	C15	C16	115.8°	109.5°
C15	C12	H12	107.2°	109.5°
C12	C15	H15	107.9°	109.5°
C12	C15	H15A	107.8°	109.5°
C15	C16	C17	119.9°	120.0°
C15	C16	C21	120.9°	120.0°
C16	C15	H15	107.9°	109.5°
C16	C15	H15A	107.9°	109.4°
C17	C16	C21	119.1°	120.0°
C16	C17	C18	120.4°	120.0°
C16	C17	H17	119.8°	120.0°
C16	C21	C20	120.6°	120.0°
C16	C21	H21	119.7°	119.9°
C17	C18	C19	120.2°	120.0°
C18	C17	H17	119.8°	120.0°
C17	C18	H18	119.9°	120.0°
C18	C19	C20	119.5°	120.0°
C19	C18	H18	119.9°	120.0°
C18	C19	H19	120.2°	120.0°
C19	C20	C21	120.2°	120.0°
C20	C19	H19	120.3°	120.0°
C19	C20	H20	119.9°	120.0°
C21	C20	H20	119.9°	120.0°
C20	C21	H21	119.7°	120.1°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.5°	109.4°
H1A	C1	H1B	109.4°	109.4°
H3	C3	H3A	109.5°	109.5°
H3	C3	H3B	109.5°	109.5°
H3A	C3	H3B	109.5°	109.4°
H4	C4	H4A	109.5°	109.5°
H10	C10	H10A	109.4°	109.5°
H11	C11	H11A	109.5°	109.5°
H15	C15	H15A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	116.8°	120.0°
C1	C2	C3	C6	124.9°	120.0°
C1	C2	C4	C6	121.1°	120.0°
C1	C2	C4	O5	175.6°	60.1°
C1	C2	C6	C7	69.7°	65.7°
C1	C2	C6	O22	48.2°	174.3°
C2	C1	H1	H1A	120.0°	120.1°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	C3	H3	180.0°	63.4°
C1	C2	C3	H3A	60.0°	176.6°
C1	C2	C3	H3B	60.0°	56.6°
C1	C2	C4	H4	55.4°	60.0°
C1	C2	C4	H4A	64.1°	180.0°
C1	C2	C6	H6	168.9°	54.3°
C3	C2	C4	C6	120.6°	120.0°
C3	C2	C4	O5	57.4°	60.0°
C3	C2	C6	C7	53.4°	174.2°
C3	C2	C6	O22	171.3°	54.3°
C3	C2	C1	H1	180.0°	66.4°
C3	C2	C1	H1A	60.0°	173.6°
C3	C2	C1	H1B	60.0°	53.6°
C2	C3	H3	H3A	120.0°	120.0°
C2	C3	H3	H3B	120.0°	120.0°
C2	C3	H3A	H3B	120.0°	120.0°
C3	C2	C4	H4	62.9°	180.0°
C3	C2	C4	H4A	177.6°	60.0°
C3	C2	C6	H6	68.1°	65.7°
C2	C4	O5	H4	120.3°	120.0°
C2	C4	O5	H4A	120.3°	120.0°
C4	C2	C6	C7	172.7°	54.2°
C4	C2	C6	O22	69.4°	65.7°
C4	C2	C1	H1	61.9°	173.6°
C4	C2	C1	H1A	58.1°	53.5°
C4	C2	C1	H1B	178.1°	66.4°
C4	C2	C3	H3	63.2°	56.6°
C4	C2	C3	H3A	176.8°	63.4°
C4	C2	C3	H3B	56.8°	176.6°
C2	C4	H4	H4A	119.2°	120.0°
C2	C4	O5	HO5	180.0°	180.0°
C4	C2	C6	H6	51.3°	174.3°
C6	C2	C4	O5	63.2°	180.0°
C2	C6	C7	O22	120.3°	120.0°
C2	C6	C7	H6	121.3°	120.0°
C2	C6	O22	H6	119.8°	120.0°
C2	C6	C7	O8	83.7°	111.8°
C2	C6	C7	N9	98.1°	68.1°
C6	C2	C1	H1	55.9°	53.6°
C6	C2	C1	H1A	175.9°	66.4°
C6	C2	C1	H1B	64.1°	173.6°
C6	C2	C3	H3	55.1°	176.6°
C6	C2	C3	H3A	64.9°	56.6°
C6	C2	C3	H3B	175.1°	63.4°
C6	C2	C4	H4	176.5°	60.0°
C6	C2	C4	H4A	57.0°	60.0°
C2	C6	O22	HO22	107.8°	60.0°
O5	C4	H4	H4A	119.2°	120.0°
C7	C6	O22	H6	117.6°	120.0°
C6	C7	O8	N9	177.9°	179.9°
C6	C7	N9	C10	164.7°	175.6°
C6	C7	N9	HN9	15.2°	4.4°
C7	C6	O22	HO22	14.8°	60.0°
O22	C6	C7	O8	36.6°	8.2°
O22	C6	C7	N9	141.5°	171.9°
O8	C7	N9	C10	17.2°	4.4°
O8	C7	C6	H6	155.0°	128.2°
O8	C7	N9	HN9	162.8°	175.6°
C7	N9	C10	HN9	180.0°	180.0°
C7	N9	C10	C11	107.3°	180.0°
N9	C7	C6	H6	23.2°	51.9°
C7	N9	C10	H10	12.8°	60.1°
C7	N9	C10	H10A	132.6°	60.0°
N9	C10	C11	H10	120.1°	120.0°
N9	C10	C11	H10A	120.1°	120.1°
N9	C10	C11	C12	173.9°	180.0°
N9	C10	H10	H10A	119.8°	120.1°
N9	C10	C11	H11	53.9°	60.0°
N9	C10	C11	H11A	66.0°	60.0°
C10	C11	C12	H11	120.1°	120.0°
C10	C11	C12	H11A	120.1°	120.0°
C10	C11	C12	O13	57.0°	64.9°
C10	C11	C12	C15	179.9°	175.0°
C11	C10	N9	HN9	72.7°	0.0°
C11	C10	H10	H10A	119.8°	120.0°
C10	C11	H11	H11A	119.9°	120.1°
C10	C11	C12	H12	59.6°	55.0°
C11	C12	O13	C15	128.1°	120.0°
C11	C12	O13	H12	115.7°	119.9°
C11	C12	C15	H12	120.6°	120.0°
C11	C12	C15	C16	4.2°	175.0°
C12	C11	C10	H10	66.0°	60.0°
C12	C11	C10	H10A	53.8°	59.9°
C12	C11	H11	H11A	119.8°	120.0°
C11	C12	O13	HO13	180.0°	60.0°
C11	C12	C15	H15	116.7°	65.0°
C11	C12	C15	H15A	125.2°	55.0°
O13	C12	C15	H12	117.0°	120.0°
O13	C12	C15	C16	118.1°	65.0°
O13	C12	C11	H11	63.1°	55.1°
O13	C12	C11	H11A	177.0°	175.0°
O13	C12	C15	H15	121.0°	55.0°
O13	C12	C15	H15A	2.8°	175.1°
C12	C15	C16	H15	120.9°	120.0°
C12	C15	C16	H15A	120.9°	120.0°
C12	C15	C16	C17	87.9°	90.0°
C12	C15	C16	C21	92.7°	90.3°
C15	C12	C11	H11	59.8°	65.0°
C15	C12	C11	H11A	60.1°	55.0°
C15	C12	O13	HO13	51.9°	60.0°
C12	C15	H15	H15A	117.1°	120.0°
C15	C16	C17	C21	179.4°	179.7°
C15	C16	C17	C18	179.8°	180.0°
C15	C16	C21	C20	179.7°	179.7°
C16	C15	C12	H12	124.9°	55.0°
C16	C15	H15	H15A	117.1°	120.0°
C15	C16	C17	H17	0.2°	0.0°
C15	C16	C21	H21	0.3°	0.0°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.2°	0.1°
C17	C16	C21	C20	0.4°	0.5°
C17	C16	C15	H15	151.1°	30.0°
C17	C16	C15	H15A	33.0°	150.0°
C16	C17	C18	H18	179.8°	179.9°
C17	C16	C21	H21	179.7°	179.7°
C21	C16	C17	C18	0.4°	0.3°
C16	C21	C20	C19	0.1°	0.5°
C16	C21	C20	H21	180.0°	179.8°
C21	C16	C15	H15	28.2°	149.7°
C21	C16	C15	H15A	146.4°	29.7°
C21	C16	C17	H17	179.6°	179.8°
C16	C21	C20	H20	179.9°	179.8°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.0°	0.0°
C17	C18	C19	H19	180.0°	179.9°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	C21	0.1°	0.3°
C19	C18	C17	H17	179.8°	180.0°
C18	C19	C20	H20	179.9°	180.0°
C19	C20	C21	H20	180.0°	179.7°
C20	C19	C18	H18	180.0°	180.0°
C19	C20	C21	H21	179.9°	179.8°
C21	C20	C19	H19	179.9°	179.8°
H1	C1	H1A	H1B	120.0°	119.9°
H3	C3	H3A	H3B	120.0°	120.0°
H4	C4	O5	HO5	59.7°	59.9°
H4A	C4	O5	HO5	59.8°	60.1°
H6	C6	O22	HO22	132.4°	180.0°
HN9	N9	C10	H10	167.2°	119.9°
HN9	N9	C10	H10A	47.4°	120.0°
H10	C10	C11	H11	174.0°	180.0°
H10	C10	C11	H11A	54.1°	59.9°
H10A	C10	C11	H11	66.2°	60.0°
H10A	C10	C11	H11A	173.9°	179.9°
H11	C11	C12	H12	179.6°	175.0°
H11A	C11	C12	H12	60.5°	65.0°
H12	C12	O13	HO13	64.3°	179.9°
H12	C12	C15	H15	3.9°	175.1°
H12	C12	C15	H15A	114.2°	64.9°
H17	C17	C18	H18	0.2°	0.0°
H18	C18	C19	H19	0.0°	0.1°
H19	C19	C20	H20	0.1°	0.1°
H20	C20	C21	H21	0.1°	0.0°

Release date:	2014-12-10
Definition date:	2014-04-11
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	4CYG