AUQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C09	C08	sing	1.53Å	1.52Å
O07	C08	sing	1.43Å	1.40Å
O07	C06	sing	1.36Å	1.41Å
C20	C06	doub	1.39Å	1.39Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C08	C10	sing	1.51Å	1.52Å
C06	C05	sing	1.39Å	1.40Å	Aromatic
C21	C03	doub	1.39Å	1.39Å	Aromatic
C05	C04	doub	1.38Å	1.40Å	Aromatic
C03	O02	sing	1.36Å	1.41Å
C03	C04	sing	1.39Å	1.39Å	Aromatic
C10	O11	doub	1.21Å	1.22Å
C10	N12	sing	1.35Å	1.41Å
O02	C01	sing	1.43Å	1.41Å
N12	C13	sing	1.40Å	1.42Å
C13	C19	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.39Å	1.38Å	Aromatic
C19	C18	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C18	C16	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	I17	sing	2.10Å	2.11Å
N12	H1	sing	0.97Å	1.00Å
C15	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C01	H7	sing	1.09Å	1.10Å
C04	H8	sing	1.08Å	1.08Å
C05	H9	sing	1.08Å	1.08Å
C08	H10	sing	1.09Å	1.10Å
C09	H11	sing	1.09Å	1.10Å
C09	H12	sing	1.09Å	1.10Å
C09	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C09	C08	O07	107.6°	109.5°
C09	C08	C10	112.1°	109.5°
C09	C08	H10	108.7°	109.4°
C08	C09	H11	109.5°	109.5°
C08	C09	H12	109.4°	109.4°
C08	C09	H13	109.5°	109.5°
C08	O07	C06	120.3°	117.0°
O07	C08	C10	109.5°	109.5°
O07	C08	H10	110.3°	109.4°
O07	C06	C20	116.0°	119.9°
O07	C06	C05	124.6°	120.0°
C06	C20	C21	120.5°	119.9°
C20	C06	C05	119.4°	120.0°
C06	C20	H3	119.7°	120.0°
C20	C21	C03	120.7°	120.1°
C21	C20	H3	119.8°	120.1°
C20	C21	H4	119.7°	119.9°
C08	C10	O11	121.4°	120.0°
C08	C10	N12	115.9°	120.0°
C10	C08	H10	108.7°	109.5°
C06	C05	C04	120.1°	120.0°
C06	C05	H9	120.0°	120.0°
C21	C03	O02	117.2°	120.0°
C21	C03	C04	119.4°	119.9°
C03	C21	H4	119.6°	120.0°
C05	C04	C03	120.0°	120.0°
C05	C04	H8	120.0°	120.0°
C04	C05	H9	120.0°	120.0°
O02	C03	C04	123.4°	120.0°
C03	O02	C01	118.5°	117.0°
C03	C04	H8	120.0°	120.0°
O11	C10	N12	122.7°	120.0°
C10	N12	C13	126.9°	120.0°
C10	N12	H1	116.5°	120.0°
O02	C01	H5	109.5°	109.4°
O02	C01	H6	109.5°	109.5°
O02	C01	H7	109.5°	109.5°
N12	C13	C19	123.3°	120.1°
N12	C13	C14	116.2°	120.1°
C13	N12	H1	116.6°	120.0°
C19	C13	C14	120.5°	119.8°
C13	C19	C18	119.3°	120.0°
C13	C19	H16	120.3°	120.0°
C13	C14	C15	120.3°	120.0°
C13	C14	H14	119.8°	120.0°
C19	C18	C16	119.5°	120.0°
C19	C18	H15	120.2°	120.0°
C18	C19	H16	120.3°	120.0°
C14	C15	C16	119.2°	120.1°
C14	C15	H2	120.4°	120.0°
C15	C14	H14	119.8°	120.1°
C18	C16	C15	121.1°	120.1°
C18	C16	I17	120.8°	120.0°
C16	C18	H15	120.2°	120.0°
C15	C16	I17	118.1°	119.9°
C16	C15	H2	120.4°	119.9°
H5	C01	H6	109.4°	109.5°
H5	C01	H7	109.5°	109.4°
H6	C01	H7	109.5°	109.5°
H11	C09	H12	109.5°	109.5°
H11	C09	H13	109.5°	109.6°
H12	C09	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C09	C08	O07	C10	122.0°	120.0°
C09	C08	O07	H10	118.4°	120.0°
C09	C08	O07	C06	168.4°	84.0°
C09	C08	C10	H10	120.2°	120.0°
C09	C08	C10	O11	97.4°	120.0°
C09	C08	C10	N12	82.6°	60.2°
C08	C09	H11	H12	120.0°	119.9°
C08	C09	H11	H13	120.0°	120.1°
C08	C09	H12	H13	120.0°	119.9°
C08	O07	C06	C20	168.6°	4.5°
O07	C08	C10	H10	120.5°	120.0°
C08	O07	C06	C05	12.4°	175.6°
O07	C08	C10	O11	21.9°	0.0°
O07	C08	C10	N12	158.2°	179.7°
O07	C08	C09	H11	180.0°	59.9°
O07	C08	C09	H12	60.0°	60.0°
O07	C08	C09	H13	60.0°	179.9°
O07	C06	C20	C05	179.1°	179.9°
O07	C06	C20	C21	179.4°	180.0°
C06	O07	C08	C10	69.6°	156.0°
O07	C06	C05	C04	179.4°	179.9°
O07	C06	C20	H3	0.6°	0.2°
O07	C06	C05	H9	0.6°	0.1°
C06	O07	C08	H10	50.0°	36.0°
C06	C20	C21	H3	180.0°	179.8°
C06	C20	C21	C03	0.3°	0.0°
C20	C06	C05	C04	0.4°	0.0°
C06	C20	C21	H4	179.7°	180.0°
C20	C06	C05	H9	179.6°	180.0°
C21	C20	C06	C05	0.3°	0.0°
C20	C21	C03	H4	180.0°	180.0°
C20	C21	C03	O02	179.4°	180.0°
C20	C21	C03	C04	0.8°	0.0°
C08	C10	O11	N12	179.9°	179.7°
C08	C10	N12	C13	178.7°	176.1°
C08	C10	N12	H1	1.3°	4.0°
C10	C08	C09	H11	59.6°	180.0°
C10	C08	C09	H12	179.6°	60.0°
C10	C08	C09	H13	60.4°	59.9°
C06	C05	C04	H9	180.0°	180.0°
C06	C05	C04	C03	0.1°	0.1°
C05	C06	C20	H3	179.7°	179.7°
C06	C05	C04	H8	179.9°	180.0°
C21	C03	C04	C05	0.7°	0.1°
C21	C03	O02	C04	178.6°	180.0°
C21	C03	O02	C01	150.2°	180.0°
C03	C21	C20	H3	179.7°	179.7°
C21	C03	C04	H8	179.3°	180.0°
C05	C04	C03	O02	179.2°	179.9°
C05	C04	C03	H8	180.0°	179.9°
O02	C03	C21	H4	0.6°	0.0°
C03	O02	C01	H5	180.0°	60.0°
C03	O02	C01	H6	60.0°	180.0°
C03	O02	C01	H7	60.0°	59.9°
O02	C03	C04	H8	0.8°	0.0°
C04	C03	O02	C01	31.3°	0.0°
C04	C03	C21	H4	179.2°	180.0°
C03	C04	C05	H9	179.9°	179.9°
O11	C10	N12	C13	1.4°	4.2°
O11	C10	N12	H1	178.6°	175.8°
O11	C10	C08	H10	142.4°	120.0°
C10	N12	C13	H1	180.0°	180.0°
C10	N12	C13	C19	19.2°	35.1°
C10	N12	C13	C14	160.3°	144.5°
N12	C10	C08	H10	37.6°	59.8°
O02	C01	H5	H6	120.0°	120.0°
O02	C01	H5	H7	120.0°	120.0°
O02	C01	H6	H7	120.0°	120.1°
N12	C13	C19	C14	179.4°	179.7°
N12	C13	C19	C18	179.4°	180.0°
N12	C13	C14	C15	179.5°	180.0°
N12	C13	C14	H14	0.5°	0.1°
N12	C13	C19	H16	0.6°	0.0°
C13	C19	C18	H16	180.0°	180.0°
C19	C13	C14	C15	0.1°	0.3°
C13	C19	C18	C16	0.0°	0.0°
C19	C13	N12	H1	160.8°	144.8°
C19	C13	C14	H14	179.9°	179.7°
C13	C19	C18	H15	180.0°	179.7°
C14	C13	C19	C18	0.0°	0.3°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.2°	0.0°
C14	C13	N12	H1	19.7°	35.5°
C13	C14	C15	H2	179.8°	179.7°
C14	C13	C19	H16	180.0°	179.7°
C19	C18	C16	H15	180.0°	179.7°
C19	C18	C16	C15	0.1°	0.2°
C19	C18	C16	I17	179.6°	179.7°
C14	C15	C16	C18	0.2°	0.2°
C14	C15	C16	H2	180.0°	179.8°
C14	C15	C16	I17	179.5°	179.7°
C18	C16	C15	I17	179.7°	179.9°
C18	C16	C15	H2	179.8°	180.0°
C16	C18	C19	H16	180.0°	180.0°
C16	C15	C14	H14	179.8°	180.0°
C15	C16	C18	H15	179.9°	180.0°
I17	C16	C15	H2	0.5°	0.1°
I17	C16	C18	H15	0.4°	0.0°
H2	C15	C14	H14	0.2°	0.2°
H3	C20	C21	H4	0.3°	0.3°
H5	C01	H6	H7	120.0°	120.0°
H8	C04	C05	H9	0.0°	0.0°
H10	C08	C09	H11	60.6°	60.0°
H10	C08	C09	H12	59.4°	180.0°
H10	C08	C09	H13	179.4°	60.1°
H11	C09	H12	H13	120.0°	120.1°
H15	C18	C19	H16	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:	5OU1