9UQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C7	doub	1.21Å	1.22Å
C7	C5	sing	1.51Å	1.51Å
C7	N1	sing	1.34Å	1.34Å
C5	C2	sing	1.53Å	1.52Å
N1	C6	sing	1.34Å	1.34Å
C2	C1	sing	1.53Å	1.53Å
C6	C1	sing	1.51Å	1.52Å
C6	O1	doub	1.21Å	1.22Å
C1	C3	sing	1.53Å	1.54Å
C1	C4	sing	1.51Å	1.52Å
C3	C8	sing	1.53Å	1.51Å
C4	C10	doub	1.38Å	1.40Å	Aromatic
C4	C9	sing	1.38Å	1.40Å	Aromatic
C10	C12	sing	1.38Å	1.40Å	Aromatic
C9	C11	doub	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C11	C13	sing	1.39Å	1.39Å	Aromatic
C13	N2	sing	1.40Å	1.35Å
C12	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
N2	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
C10	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C7	C5	120.5°	119.3°
O2	C7	N1	122.6°	119.4°
C5	C7	N1	117.0°	121.3°
C7	C5	C2	108.5°	109.1°
C7	C5	H4	109.7°	109.5°
C7	C5	H5	109.7°	109.6°
C7	N1	C6	126.2°	122.6°
C7	N1	H8	116.9°	118.7°
C5	C2	C1	112.9°	108.6°
C5	C2	H2	108.6°	109.7°
C5	C2	H3	108.6°	109.8°
C2	C5	H4	109.7°	109.5°
C2	C5	H5	109.7°	109.5°
N1	C6	C1	119.7°	121.3°
N1	C6	O1	119.4°	119.4°
C6	N1	H8	116.9°	118.7°
C2	C1	C6	109.4°	109.1°
C2	C1	C3	107.8°	109.5°
C2	C1	C4	102.9°	109.5°
C1	C2	H2	108.6°	109.6°
C1	C2	H3	108.6°	109.6°
C1	C6	O1	121.0°	119.3°
C6	C1	C3	109.6°	109.6°
C6	C1	C4	113.8°	109.6°
C3	C1	C4	113.0°	109.6°
C1	C3	C8	115.6°	109.5°
C1	C3	H6	107.9°	109.5°
C1	C3	H7	107.9°	109.5°
C1	C4	C10	122.5°	119.9°
C1	C4	C9	119.6°	120.0°
C8	C3	H6	107.9°	109.5°
C8	C3	H7	107.9°	109.5°
C3	C8	H9	109.5°	109.5°
C3	C8	H10	109.5°	109.5°
C3	C8	H11	109.5°	109.5°
C10	C4	C9	117.8°	120.1°
C4	C10	C12	120.7°	120.0°
C4	C10	H16	119.6°	120.0°
C4	C9	C11	121.4°	120.1°
C4	C9	H12	119.3°	119.9°
C10	C12	C13	120.4°	119.9°
C10	C12	H1	119.8°	120.0°
C12	C10	H16	119.7°	120.0°
C9	C11	C13	120.2°	120.0°
C11	C9	H12	119.3°	120.0°
C9	C11	H13	119.9°	120.1°
C12	C13	C11	119.5°	119.8°
C12	C13	N2	121.3°	120.0°
C13	C12	H1	119.8°	120.1°
C11	C13	N2	119.2°	120.1°
C13	C11	H13	119.9°	120.0°
C13	N2	H14	109.5°	120.1°
C13	N2	H15	109.5°	120.0°
H2	C2	H3	109.5°	109.7°
H4	C5	H5	109.5°	109.6°
H6	C3	H7	109.5°	109.4°
H9	C8	H10	109.5°	109.4°
H9	C8	H11	109.4°	109.4°
H10	C8	H11	109.5°	109.5°
H14	N2	H15	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C7	C5	N1	179.6°	180.0°
O2	C7	C5	C2	146.7°	150.9°
O2	C7	N1	C6	172.8°	179.4°
O2	C7	C5	H4	26.9°	89.2°
O2	C7	C5	H5	93.4°	31.0°
O2	C7	N1	H8	7.1°	0.6°
C7	C5	C2	H4	119.8°	119.9°
C7	C5	C2	H5	119.8°	119.9°
C5	C7	N1	C6	7.5°	0.5°
C7	C5	C2	C1	57.6°	55.6°
C7	C5	C2	H2	62.9°	64.1°
C7	C5	C2	H3	178.1°	175.4°
C7	C5	H4	H5	120.5°	120.2°
C5	C7	N1	H8	172.5°	179.4°
N1	C7	C5	C2	32.9°	29.1°
C7	N1	C6	H8	180.0°	180.0°
C7	N1	C6	C1	24.2°	0.6°
C7	N1	C6	O1	156.6°	179.5°
N1	C7	C5	H4	152.7°	90.8°
N1	C7	C5	H5	86.9°	148.9°
C5	C2	C1	H2	120.5°	119.7°
C5	C2	C1	H3	120.5°	119.9°
C5	C2	C1	C6	42.6°	55.6°
C5	C2	C1	C3	76.5°	64.3°
C5	C2	C1	C4	163.9°	175.6°
C5	C2	H2	H3	118.4°	120.6°
C2	C5	H4	H5	120.5°	120.1°
N1	C6	C1	C2	3.0°	29.1°
N1	C6	C1	O1	179.3°	179.9°
N1	C6	C1	C3	115.0°	90.7°
N1	C6	C1	C4	117.4°	149.0°
C2	C1	C6	C3	118.0°	119.9°
C2	C1	C6	C4	114.4°	119.9°
C2	C1	C6	O1	176.3°	151.0°
C2	C1	C3	C4	113.0°	120.1°
C2	C1	C3	C8	177.2°	56.2°
C2	C1	C4	C10	100.2°	173.8°
C2	C1	C4	C9	77.1°	6.2°
C1	C2	H2	H3	118.4°	120.3°
C1	C2	C5	H4	177.5°	64.3°
C1	C2	C5	H5	62.2°	175.5°
C2	C1	C3	H6	56.3°	63.8°
C2	C1	C3	H7	61.9°	176.2°
C6	C1	C3	C4	128.0°	120.2°
C6	C1	C3	C8	63.8°	175.9°
C6	C1	C4	C10	18.1°	66.5°
C6	C1	C4	C9	164.7°	113.4°
C6	C1	C2	H2	77.9°	64.1°
C6	C1	C2	H3	163.1°	175.5°
C6	C1	C3	H6	175.3°	55.8°
C6	C1	C3	H7	57.1°	64.1°
C1	C6	N1	H8	155.9°	179.4°
O1	C6	C1	C3	65.7°	89.2°
O1	C6	C1	C4	61.9°	31.1°
O1	C6	N1	H8	23.4°	0.5°
C1	C3	C8	H6	120.9°	120.1°
C1	C3	C8	H7	120.9°	120.0°
C3	C1	C4	C10	143.9°	53.7°
C3	C1	C4	C9	38.9°	126.3°
C3	C1	C2	H2	163.0°	176.0°
C3	C1	C2	H3	44.0°	55.6°
C1	C3	H6	H7	117.3°	120.0°
C1	C3	C8	H9	180.0°	174.1°
C1	C3	C8	H10	60.0°	54.1°
C1	C3	C8	H11	60.0°	65.9°
C4	C1	C3	C8	64.2°	63.9°
C1	C4	C10	C9	177.3°	179.9°
C1	C4	C10	C12	178.5°	180.0°
C1	C4	C9	C11	178.8°	179.8°
C4	C1	C2	H2	43.4°	55.8°
C4	C1	C2	H3	75.6°	64.5°
C4	C1	C3	H6	56.7°	176.1°
C4	C1	C3	H7	174.9°	56.1°
C1	C4	C9	H12	1.2°	0.0°
C1	C4	C10	H16	1.5°	0.1°
C8	C3	H6	H7	117.2°	120.0°
C3	C8	H9	H10	120.0°	120.0°
C3	C8	H9	H11	120.0°	120.0°
C3	C8	H10	H11	120.0°	120.1°
C4	C10	C12	H16	180.0°	179.9°
C10	C4	C9	C11	1.4°	0.3°
C4	C10	C12	C13	0.6°	0.0°
C4	C10	C12	H1	179.4°	179.7°
C10	C4	C9	H12	178.6°	179.9°
C9	C4	C10	C12	1.3°	0.0°
C4	C9	C11	H12	180.0°	179.8°
C4	C9	C11	C13	1.0°	0.5°
C4	C9	C11	H13	179.0°	180.0°
C9	C4	C10	H16	178.7°	180.0°
C10	C12	C13	H1	180.0°	179.7°
C10	C12	C13	C11	0.1°	0.3°
C10	C12	C13	N2	179.9°	179.7°
C9	C11	C13	C12	0.3°	0.5°
C9	C11	C13	H13	180.0°	179.5°
C9	C11	C13	N2	179.7°	179.5°
C12	C13	C11	N2	180.0°	180.0°
C12	C13	C11	H13	179.7°	180.0°
C12	C13	N2	H14	180.0°	0.0°
C12	C13	N2	H15	60.0°	180.0°
C13	C12	C10	H16	179.4°	180.0°
C11	C13	C12	H1	179.9°	180.0°
C13	C11	C9	H12	179.1°	179.7°
C11	C13	N2	H14	0.0°	180.0°
C11	C13	N2	H15	120.0°	0.1°
N2	C13	C12	H1	0.1°	0.1°
N2	C13	C11	H13	0.3°	0.0°
C13	N2	H14	H15	120.0°	180.0°
H1	C12	C10	H16	0.6°	0.4°
H2	C2	C5	H4	56.9°	176.0°
H2	C2	C5	H5	177.2°	55.8°
H3	C2	C5	H4	62.0°	55.5°
H3	C2	C5	H5	58.3°	64.7°
H6	C3	C8	H9	59.1°	65.8°
H6	C3	C8	H10	179.1°	174.2°
H6	C3	C8	H11	60.9°	54.1°
H7	C3	C8	H9	59.1°	54.1°
H7	C3	C8	H10	60.9°	65.9°
H7	C3	C8	H11	179.1°	174.1°
H9	C8	H10	H11	120.0°	119.9°
H12	C9	C11	H13	1.0°	0.2°

Release date:	2018-10-10
Definition date:	2017-07-14
Last modified:	2018-10-05
Release status:	REL
Processing site:	EBI
Derived from:	5OH1