644

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O05	C21	doub	1.22Å	1.25Å
O06	C21	sing	1.35Å	1.26Å
O03	C20	doub	1.22Å	1.25Å
C21	C15	sing	1.47Å	1.50Å
O04	C20	sing	1.35Å	1.25Å
O02	C01	doub	1.21Å	1.25Å
C20	C09	sing	1.47Å	1.50Å
C15	C16	doub	1.40Å	1.39Å	Aromatic
C15	C14	sing	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
O01	C01	sing	1.35Å	1.25Å
N02	C14	sing	1.39Å	1.38Å
N02	C10	sing	1.39Å	1.38Å
C14	C19	doub	1.39Å	1.40Å	Aromatic
C17	C18	doub	1.39Å	1.39Å	Aromatic
C01	C02	sing	1.47Å	1.50Å
C09	C10	doub	1.40Å	1.39Å	Aromatic
C09	C08	sing	1.41Å	1.40Å	Aromatic
C19	C18	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
N01	C08	sing	1.39Å	1.37Å
N01	C03	sing	1.39Å	1.38Å
C02	C03	doub	1.40Å	1.39Å	Aromatic
C02	C07	sing	1.40Å	1.40Å	Aromatic
C08	C13	doub	1.39Å	1.40Å	Aromatic
C03	C04	sing	1.39Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C07	C06	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C04	C05	doub	1.38Å	1.39Å	Aromatic
C06	C05	sing	1.39Å	1.39Å	Aromatic
O06	H1	sing	0.97Å	0.95Å
C16	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C18	H4	sing	1.08Å	1.08Å
C19	H5	sing	1.08Å	1.08Å
N02	H6	sing	0.97Å	1.00Å
O04	H7	sing	0.97Å	0.95Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
N01	H11	sing	0.97Å	1.00Å
C04	H12	sing	1.08Å	1.08Å
C05	H13	sing	1.08Å	1.08Å
C06	H14	sing	1.08Å	1.08Å
C07	H15	sing	1.08Å	1.08Å
O01	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O05	C21	O06	123.2°	120.0°
O05	C21	C15	119.1°	120.0°
O06	C21	C15	117.7°	120.0°
C21	O06	H1	109.5°	117.0°
O03	C20	O04	122.0°	120.0°
O03	C20	C09	118.3°	120.0°
C21	C15	C16	117.6°	120.2°
C21	C15	C14	120.7°	120.2°
O04	C20	C09	119.7°	120.0°
C20	O04	H7	109.5°	117.0°
O02	C01	O01	122.7°	120.0°
O02	C01	C02	118.3°	120.0°
C20	C09	C10	118.8°	120.3°
C20	C09	C08	119.7°	120.3°
C16	C15	C14	121.7°	119.6°
C15	C16	C17	120.2°	119.9°
C15	C16	H2	119.9°	120.1°
C15	C14	N02	119.3°	120.2°
C15	C14	C19	116.9°	119.6°
C16	C17	C18	119.3°	120.3°
C17	C16	H2	119.9°	120.0°
C16	C17	H3	120.3°	119.8°
O01	C01	C02	119.0°	120.0°
C01	O01	H16	109.5°	117.1°
C14	N02	C10	129.0°	120.0°
N02	C14	C19	123.9°	120.2°
C14	N02	H6	115.5°	120.0°
N02	C10	C09	119.6°	120.1°
N02	C10	C11	123.2°	120.1°
C10	N02	H6	115.5°	120.0°
C14	C19	C18	122.2°	120.0°
C14	C19	H5	118.9°	120.0°
C17	C18	C19	119.7°	120.5°
C18	C17	H3	120.4°	119.9°
C17	C18	H4	120.2°	119.8°
C01	C02	C03	120.1°	120.2°
C01	C02	C07	118.7°	120.2°
C10	C09	C08	121.5°	119.4°
C09	C10	C11	117.3°	119.7°
C09	C08	N01	120.4°	120.1°
C09	C08	C13	119.4°	119.8°
C19	C18	H4	120.1°	119.8°
C18	C19	H5	118.9°	120.0°
C10	C11	C12	122.2°	120.3°
C10	C11	H8	118.9°	119.9°
C08	N01	C03	124.6°	120.0°
N01	C08	C13	120.3°	120.1°
C08	N01	H11	117.7°	120.0°
N01	C03	C02	119.2°	120.2°
N01	C03	C04	123.0°	120.2°
C03	N01	H11	117.7°	119.9°
C03	C02	C07	121.1°	119.6°
C02	C03	C04	117.8°	119.6°
C02	C07	C06	119.9°	119.9°
C02	C07	H15	120.1°	120.0°
C08	C13	C12	120.2°	120.2°
C08	C13	H10	119.9°	119.9°
C03	C04	C05	121.4°	120.1°
C03	C04	H12	119.3°	120.0°
C11	C12	C13	119.4°	120.5°
C12	C11	H8	118.9°	119.8°
C11	C12	H9	120.3°	119.8°
C07	C06	C05	119.8°	120.3°
C07	C06	H14	120.1°	119.9°
C06	C07	H15	120.0°	120.0°
C13	C12	H9	120.3°	119.7°
C12	C13	H10	119.9°	119.9°
C04	C05	C06	119.9°	120.4°
C05	C04	H12	119.3°	119.9°
C04	C05	H13	120.0°	119.8°
C06	C05	H13	120.1°	119.8°
C05	C06	H14	120.1°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O05	C21	O06	C15	179.6°	179.8°
O05	C21	C15	C16	160.8°	177.0°
O05	C21	C15	C14	20.5°	3.3°
O05	C21	O06	H1	0.0°	0.0°
O06	C21	C15	C16	19.7°	3.2°
O06	C21	C15	C14	159.1°	176.5°
O03	C20	O04	C09	178.3°	179.9°
O03	C20	C09	C10	125.2°	90.1°
O03	C20	C09	C08	54.1°	89.9°
O03	C20	O04	H7	0.0°	0.0°
C21	C15	C16	C14	178.8°	179.7°
C21	C15	C16	C17	179.5°	180.0°
C21	C15	C14	N02	0.5°	0.0°
C21	C15	C14	C19	179.9°	179.7°
C15	C21	O06	H1	179.6°	179.8°
C21	C15	C16	H2	0.4°	0.0°
O04	C20	C09	C10	53.1°	90.0°
O04	C20	C09	C08	127.6°	90.0°
O02	C01	O01	C02	179.3°	180.0°
O02	C01	C02	C03	20.9°	5.2°
O02	C01	C02	C07	158.6°	174.5°
O02	C01	O01	H16	0.0°	0.0°
C20	C09	C10	N02	0.3°	0.0°
C20	C09	C10	C08	179.3°	180.0°
C20	C09	C10	C11	179.2°	179.7°
C20	C09	C08	N01	1.0°	0.0°
C20	C09	C08	C13	177.7°	179.9°
C09	C20	O04	H7	178.3°	180.0°
C15	C16	C17	H2	180.0°	180.0°
C16	C15	C14	N02	179.2°	179.7°
C16	C15	C14	C19	1.2°	0.6°
C15	C16	C17	C18	0.3°	0.1°
C15	C16	C17	H3	179.7°	180.0°
C14	C15	C16	C17	0.8°	0.3°
C15	C14	N02	C19	179.5°	179.7°
C15	C14	N02	C10	157.8°	81.0°
C15	C14	C19	C18	1.2°	0.6°
C14	C15	C16	H2	179.2°	179.7°
C15	C14	C19	H5	178.8°	179.7°
C15	C14	N02	H6	22.2°	99.1°
C16	C17	C18	H3	180.0°	180.0°
C16	C17	C18	C19	0.3°	0.1°
C16	C17	C18	H4	179.7°	180.0°
O01	C01	C02	C03	159.8°	174.7°
O01	C01	C02	C07	20.7°	5.5°
C14	N02	C10	H6	180.0°	179.9°
C14	N02	C10	C09	173.3°	173.5°
N02	C14	C19	C18	179.2°	179.7°
C14	N02	C10	C11	6.2°	6.2°
N02	C14	C19	H5	0.8°	0.0°
C10	N02	C14	C19	22.7°	98.7°
N02	C10	C09	C11	179.5°	179.6°
N02	C10	C09	C08	179.6°	180.0°
N02	C10	C11	C12	178.6°	180.0°
N02	C10	C11	H8	1.4°	0.1°
C14	C19	C18	C17	0.8°	0.4°
C14	C19	C18	H5	180.0°	179.6°
C14	C19	C18	H4	179.2°	179.7°
C19	C14	N02	H6	157.3°	81.2°
C17	C18	C19	H4	180.0°	179.9°
C18	C17	C16	H2	179.7°	180.0°
C17	C18	C19	H5	179.2°	180.0°
C01	C02	C03	N01	1.3°	0.0°
C01	C02	C03	C07	179.5°	179.7°
C01	C02	C03	C04	179.8°	179.7°
C01	C02	C07	C06	179.9°	179.8°
C01	C02	C07	H15	0.1°	0.0°
C02	C01	O01	H16	179.3°	180.0°
C10	C09	C08	N01	179.7°	180.0°
C10	C09	C08	C13	1.6°	0.1°
C09	C10	C11	C12	0.9°	0.4°
C09	C10	N02	H6	6.6°	6.6°
C09	C10	C11	H8	179.1°	179.7°
C08	C09	C10	C11	0.1°	0.4°
C09	C08	N01	C13	178.7°	180.0°
C09	C08	N01	C03	123.3°	176.9°
C09	C08	C13	C12	2.0°	0.2°
C09	C08	C13	H10	178.0°	180.0°
C09	C08	N01	H11	56.7°	3.2°
C19	C18	C17	H3	179.7°	179.9°
C10	C11	C12	H8	180.0°	179.9°
C10	C11	C12	C13	0.5°	0.1°
C11	C10	N02	H6	173.9°	173.8°
C10	C11	C12	H9	179.5°	180.0°
C08	N01	C03	H11	180.0°	180.0°
C08	N01	C03	C02	170.6°	80.4°
C08	N01	C03	C04	10.6°	99.3°
N01	C08	C13	C12	179.2°	179.8°
N01	C08	C13	H10	0.8°	0.0°
N01	C03	C02	C04	178.9°	179.7°
N01	C03	C02	C07	179.2°	179.8°
C03	N01	C08	C13	57.9°	3.1°
N01	C03	C04	C05	178.5°	180.0°
N01	C03	C04	H12	1.5°	0.1°
C03	C02	C07	C06	0.6°	0.5°
C02	C03	C04	C05	0.4°	0.3°
C02	C03	N01	H11	9.4°	99.6°
C02	C03	C04	H12	179.7°	179.8°
C03	C02	C07	H15	179.4°	179.7°
C07	C02	C03	C04	0.3°	0.6°
C02	C07	C06	H15	180.0°	179.8°
C02	C07	C06	C05	0.2°	0.2°
C02	C07	C06	H14	179.8°	179.8°
C08	C13	C12	C11	1.0°	0.1°
C08	C13	C12	H10	180.0°	179.8°
C08	C13	C12	H9	179.0°	179.8°
C13	C08	N01	H11	122.1°	176.9°
C03	C04	C05	H12	180.0°	179.9°
C03	C04	C05	C06	0.8°	0.0°
C04	C03	N01	H11	169.4°	80.7°
C03	C04	C05	H13	179.2°	179.9°
C11	C12	C13	H9	180.0°	179.9°
C11	C12	C13	H10	179.0°	179.9°
C07	C06	C05	C04	0.5°	0.1°
C07	C06	C05	H14	180.0°	180.0°
C07	C06	C05	H13	179.5°	180.0°
C13	C12	C11	H8	179.5°	180.0°
C04	C05	C06	H13	180.0°	179.9°
C04	C05	C06	H14	179.5°	180.0°
C06	C05	C04	H12	179.2°	179.9°
C05	C06	C07	H15	179.8°	180.0°
H2	C16	C17	H3	0.3°	0.0°
H3	C17	C18	H4	0.3°	0.0°
H4	C18	C19	H5	0.8°	0.1°
H8	C11	C12	H9	0.5°	0.1°
H9	C12	C13	H10	1.0°	0.0°
H12	C04	C05	H13	0.8°	0.0°
H13	C05	C06	H14	0.5°	0.1°
H14	C06	C07	H15	0.2°	0.0°

Release date:	2014-05-21
Definition date:	2013-08-12
Last modified:	2014-05-16
Release status:	REL
Processing site:	RCSB
Derived from:	4M0R