AUN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.52Å
O03	C02	sing	1.43Å	1.47Å
O03	C04	sing	1.36Å	1.45Å
C02	C16	sing	1.51Å	1.56Å
C09	C04	doub	1.39Å	1.39Å	Aromatic
C09	C08	sing	1.38Å	1.40Å	Aromatic
C04	C05	sing	1.39Å	1.40Å	Aromatic
C08	C07	doub	1.39Å	1.40Å	Aromatic
C16	O17	doub	1.21Å	1.22Å
C16	N18	sing	1.35Å	1.43Å
C05	C06	doub	1.38Å	1.43Å	Aromatic
C07	C06	sing	1.39Å	1.37Å	Aromatic
C07	C10	sing	1.48Å	1.54Å
N18	C19	sing	1.39Å	1.39Å
N15	C10	sing	1.35Å	1.34Å	Aromatic
N15	C14	doub	1.30Å	1.34Å	Aromatic
C10	C11	doub	1.36Å	1.39Å	Aromatic
C14	N12	sing	1.35Å	1.38Å	Aromatic
C11	N12	sing	1.37Å	1.31Å	Aromatic
C19	N23	doub	1.31Å	1.37Å	Aromatic
C19	N20	sing	1.36Å	1.36Å	Aromatic
N12	C13	sing	1.47Å	1.43Å
N23	C22	sing	1.34Å	1.34Å	Aromatic
N20	C21	sing	1.38Å	1.31Å	Aromatic
C22	C21	doub	1.36Å	1.39Å	Aromatic
C21	C24	sing	1.48Å	1.54Å
C24	C25	doub	1.40Å	1.40Å	Aromatic
C24	C30	sing	1.40Å	1.38Å	Aromatic
C25	C26	sing	1.38Å	1.41Å	Aromatic
C30	C29	doub	1.38Å	1.42Å	Aromatic
C26	C27	doub	1.39Å	1.38Å	Aromatic
C29	C27	sing	1.38Å	1.39Å	Aromatic
C27	BR1	sing	1.89Å	1.89Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C22	H4	sing	1.08Å	1.08Å
C26	H5	sing	1.08Å	1.08Å
C01	H6	sing	1.09Å	1.10Å
C01	H7	sing	1.09Å	1.10Å
C01	H8	sing	1.09Å	1.10Å
C02	H9	sing	1.09Å	1.10Å
C05	H10	sing	1.08Å	1.08Å
C06	H11	sing	1.08Å	1.08Å
C08	H12	sing	1.08Å	1.08Å
C09	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å
N18	H16	sing	0.97Å	1.00Å
N20	H17	sing	0.97Å	1.00Å
C25	H19	sing	1.08Å	1.08Å
C29	H20	sing	1.08Å	1.08Å
C30	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	O03	113.8°	109.4°
C01	C02	C16	113.5°	109.5°
C02	C01	H6	109.5°	109.5°
C02	C01	H7	109.5°	109.5°
C02	C01	H8	109.5°	109.5°
C01	C02	H9	106.8°	109.5°
C02	O03	C04	123.3°	117.0°
O03	C02	C16	108.7°	109.5°
O03	C02	H9	107.4°	109.5°
O03	C04	C09	120.8°	120.0°
O03	C04	C05	120.2°	119.9°
C02	C16	O17	119.7°	120.0°
C02	C16	N18	120.1°	120.0°
C16	C02	H9	106.3°	109.5°
C04	C09	C08	120.9°	120.0°
C09	C04	C05	118.9°	120.1°
C04	C09	H13	119.6°	120.0°
C09	C08	C07	120.1°	120.0°
C09	C08	H12	119.9°	120.0°
C08	C09	H13	119.6°	120.0°
C04	C05	C06	120.6°	120.1°
C04	C05	H10	119.7°	119.9°
C08	C07	C06	120.2°	119.8°
C08	C07	C10	116.7°	120.1°
C07	C08	H12	120.0°	120.0°
O17	C16	N18	120.2°	120.0°
C16	N18	C19	120.2°	120.0°
C16	N18	H16	119.9°	120.0°
C05	C06	C07	119.4°	120.0°
C06	C05	H10	119.7°	120.0°
C05	C06	H11	120.3°	120.0°
C06	C07	C10	123.2°	120.1°
C07	C06	H11	120.3°	120.1°
C07	C10	N15	123.1°	126.2°
C07	C10	C11	128.4°	126.2°
N18	C19	N23	128.0°	125.6°
N18	C19	N20	123.7°	125.7°
C19	N18	H16	119.9°	120.0°
C10	N15	C14	107.7°	109.2°
N15	C10	C11	108.5°	107.7°
N15	C14	N12	107.7°	109.0°
N15	C14	H15	126.2°	125.6°
C10	C11	N12	107.1°	106.7°
C10	C11	H14	126.5°	126.6°
C14	N12	C11	109.1°	107.4°
C14	N12	C13	124.5°	126.3°
N12	C14	H15	126.1°	125.4°
C11	N12	C13	126.4°	126.3°
N12	C11	H14	126.5°	126.7°
N23	C19	N20	108.3°	108.7°
C19	N23	C22	107.9°	109.6°
C19	N20	C21	107.9°	106.9°
C19	N20	H17	126.0°	126.5°
N12	C13	H1	109.5°	109.5°
N12	C13	H2	109.5°	109.4°
N12	C13	H3	109.4°	109.5°
N23	C22	C21	106.7°	108.2°
N23	C22	H4	126.6°	125.8°
N20	C21	C22	109.1°	106.6°
N20	C21	C24	122.9°	126.7°
C21	N20	H17	126.0°	126.5°
C22	C21	C24	128.1°	126.7°
C21	C22	H4	126.7°	126.0°
C21	C24	C25	119.0°	120.2°
C21	C24	C30	119.4°	120.1°
C25	C24	C30	121.5°	119.7°
C24	C25	C26	119.5°	119.9°
C24	C25	H19	120.3°	120.0°
C24	C30	C29	118.7°	119.8°
C24	C30	H21	120.6°	120.1°
C25	C26	C27	119.5°	120.1°
C25	C26	H5	120.2°	119.9°
C26	C25	H19	120.2°	120.1°
C30	C29	C27	119.8°	120.2°
C30	C29	H20	120.1°	119.9°
C29	C30	H21	120.6°	120.1°
C26	C27	C29	120.9°	120.3°
C26	C27	BR1	120.2°	119.9°
C27	C26	H5	120.2°	119.9°
C29	C27	BR1	118.9°	119.9°
C27	C29	H20	120.1°	119.9°
H1	C13	H2	109.4°	109.5°
H1	C13	H3	109.5°	109.5°
H2	C13	H3	109.5°	109.5°
H6	C01	H7	109.5°	109.5°
H6	C01	H8	109.4°	109.5°
H7	C01	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	O03	C16	127.4°	120.0°
C01	C02	O03	H9	117.9°	120.0°
C01	C02	O03	C04	54.8°	85.1°
C01	C02	C16	H9	117.1°	120.0°
C01	C02	C16	O17	135.8°	115.0°
C01	C02	C16	N18	43.8°	65.0°
C02	C01	H6	H7	120.0°	120.0°
C02	C01	H6	H8	120.0°	120.0°
C02	C01	H7	H8	120.0°	120.0°
O03	C02	C16	H9	115.3°	120.0°
C02	O03	C04	C09	71.7°	5.7°
C02	O03	C04	C05	111.7°	174.5°
O03	C02	C16	O17	96.6°	4.9°
O03	C02	C16	N18	83.8°	175.0°
O03	C02	C01	H6	180.0°	180.0°
O03	C02	C01	H7	60.0°	60.0°
O03	C02	C01	H8	60.0°	60.0°
C04	O03	C02	C16	72.6°	154.9°
O03	C04	C09	C05	176.7°	179.7°
O03	C04	C09	C08	178.7°	179.7°
O03	C04	C05	C06	178.5°	180.0°
C04	O03	C02	H9	172.7°	34.9°
O03	C04	C05	H10	1.5°	0.0°
O03	C04	C09	H13	1.3°	0.0°
C02	C16	O17	N18	179.6°	179.9°
C02	C16	N18	C19	179.9°	179.9°
C16	C02	C01	H6	55.1°	60.0°
C16	C02	C01	H7	175.1°	180.0°
C16	C02	C01	H8	64.9°	60.0°
C02	C16	N18	H16	0.1°	0.0°
C04	C09	C08	H13	180.0°	179.7°
C04	C09	C08	C07	1.3°	0.6°
C09	C04	C05	C06	1.8°	0.3°
C09	C04	C05	H10	178.3°	179.8°
C04	C09	C08	H12	178.7°	179.8°
C08	C09	C04	C05	2.0°	0.5°
C09	C08	C07	H12	180.0°	179.7°
C09	C08	C07	C06	0.3°	0.3°
C09	C08	C07	C10	179.4°	179.8°
C04	C05	C06	H10	180.0°	180.0°
C04	C05	C06	C07	0.8°	0.0°
C04	C05	C06	H11	179.2°	179.9°
C05	C04	C09	H13	177.9°	179.7°
C08	C07	C06	C05	0.0°	0.0°
C08	C07	C06	C10	179.1°	179.9°
C08	C07	C10	N15	17.8°	179.7°
C08	C07	C10	C11	162.9°	0.1°
C08	C07	C06	H11	180.0°	179.9°
C07	C08	C09	H13	178.7°	179.7°
O17	C16	N18	C19	0.5°	0.0°
O17	C16	C02	H9	18.7°	125.0°
O17	C16	N18	H16	179.5°	179.9°
C16	N18	C19	H16	180.0°	179.9°
C16	N18	C19	N23	26.7°	180.0°
C16	N18	C19	N20	154.4°	0.1°
N18	C16	C02	H9	160.9°	55.0°
C05	C06	C07	H11	180.0°	179.9°
C05	C06	C07	C10	179.1°	180.0°
C06	C07	C10	N15	161.3°	0.3°
C06	C07	C10	C11	18.0°	180.0°
C07	C06	C05	H10	179.3°	180.0°
C06	C07	C08	H12	179.8°	180.0°
C07	C10	N15	C11	179.4°	179.8°
C07	C10	N15	C14	179.6°	179.8°
C07	C10	C11	N12	179.8°	180.0°
C10	C07	C06	H11	0.9°	0.1°
C10	C07	C08	H12	0.6°	0.1°
C07	C10	C11	H14	0.2°	0.0°
N18	C19	N23	N20	179.1°	180.0°
N18	C19	N23	C22	179.4°	180.0°
N18	C19	N20	C21	179.8°	179.9°
N18	C19	N20	H17	0.2°	0.1°
C10	N15	C14	N12	0.1°	0.3°
N15	C10	C11	N12	0.3°	0.3°
N15	C10	C11	H14	179.6°	179.8°
C10	N15	C14	H15	179.9°	179.8°
C14	N15	C10	C11	0.2°	0.0°
N15	C14	N12	H15	180.0°	179.9°
N15	C14	N12	C11	0.3°	0.4°
N15	C14	N12	C13	179.9°	180.0°
C10	C11	N12	C14	0.4°	0.4°
C10	C11	N12	H14	180.0°	180.0°
C10	C11	N12	C13	179.8°	180.0°
C14	N12	C11	C13	179.8°	179.6°
C14	N12	C13	H1	180.0°	89.5°
C14	N12	C13	H2	60.0°	30.5°
C14	N12	C13	H3	60.0°	150.5°
C14	N12	C11	H14	179.6°	179.6°
C11	N12	C13	H1	0.2°	90.0°
C11	N12	C13	H2	119.8°	150.0°
C11	N12	C13	H3	120.2°	30.0°
C11	N12	C14	H15	179.7°	179.6°
N23	C19	N20	C21	0.6°	0.2°
C19	N23	C22	C21	0.2°	0.1°
C19	N23	C22	H4	179.9°	179.8°
N23	C19	N18	H16	153.3°	0.0°
N23	C19	N20	H17	179.4°	179.9°
N20	C19	N23	C22	0.3°	0.0°
C19	N20	C21	H17	180.0°	179.8°
C19	N20	C21	C22	0.7°	0.2°
C19	N20	C21	C24	179.9°	179.9°
N20	C19	N18	H16	25.6°	180.0°
N12	C13	H1	H2	120.0°	120.0°
N12	C13	H1	H3	120.0°	120.0°
N12	C13	H2	H3	120.0°	120.0°
C13	N12	C11	H14	0.2°	0.1°
C13	N12	C14	H15	0.1°	0.1°
N23	C22	C21	N20	0.6°	0.2°
N23	C22	C21	H4	180.0°	179.9°
N23	C22	C21	C24	179.8°	180.0°
N20	C21	C22	C24	179.3°	179.8°
N20	C21	C24	C25	30.2°	179.7°
N20	C21	C24	C30	150.1°	0.0°
N20	C21	C22	H4	179.5°	179.7°
C22	C21	C24	C25	150.6°	0.0°
C22	C21	C24	C30	29.1°	179.7°
C22	C21	N20	H17	179.3°	180.0°
C21	C24	C25	C30	179.7°	179.7°
C21	C24	C25	C26	179.6°	180.0°
C21	C24	C30	C29	179.8°	179.9°
C24	C21	C22	H4	0.2°	0.1°
C24	C21	N20	H17	0.1°	0.2°
C21	C24	C25	H19	0.4°	0.0°
C21	C24	C30	H21	0.2°	0.0°
C24	C25	C26	H19	180.0°	180.0°
C25	C24	C30	C29	0.5°	0.2°
C24	C25	C26	C27	0.5°	0.0°
C24	C25	C26	H5	179.5°	179.7°
C25	C24	C30	H21	179.5°	179.7°
C30	C24	C25	C26	0.7°	0.2°
C24	C30	C29	H21	180.0°	179.9°
C24	C30	C29	C27	0.0°	0.0°
C30	C24	C25	H19	179.3°	179.8°
C24	C30	C29	H20	180.0°	179.7°
C25	C26	C27	H5	180.0°	179.7°
C25	C26	C27	C29	0.0°	0.2°
C25	C26	C27	BR1	179.7°	179.7°
C30	C29	C27	C26	0.2°	0.2°
C30	C29	C27	H20	180.0°	179.7°
C30	C29	C27	BR1	179.9°	179.7°
C26	C27	C29	BR1	179.7°	179.9°
C27	C26	C25	H19	179.5°	180.0°
C26	C27	C29	H20	179.8°	180.0°
C29	C27	C26	H5	180.0°	179.9°
C27	C29	C30	H21	180.0°	179.9°
BR1	C27	C26	H5	0.3°	0.0°
BR1	C27	C29	H20	0.1°	0.0°
H1	C13	H2	H3	120.0°	120.0°
H5	C26	C25	H19	0.5°	0.3°
H6	C01	H7	H8	119.9°	120.0°
H6	C01	C02	H9	61.7°	60.0°
H7	C01	C02	H9	58.3°	60.0°
H8	C01	C02	H9	178.3°	180.0°
H10	C05	C06	H11	0.8°	0.1°
H12	C08	C09	H13	1.3°	0.0°
H20	C29	C30	H21	0.0°	0.3°

Release date:	2018-03-28
Definition date:	2017-08-23
Last modified:	2018-03-23
Release status:	REL
Processing site:	EBI
Derived from:	5OU3