QUJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.36Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
CE1	CD	sing	1.53Å	1.53Å
C5	C6	doub	1.40Å	1.40Å	Aromatic
C2	N	sing	1.39Å	1.38Å
C2	C7	doub	1.42Å	1.41Å	Aromatic
C6	C7	sing	1.42Å	1.40Å	Aromatic
C6	C8	sing	1.41Å	1.40Å	Aromatic
C7	N11	sing	1.33Å	1.35Å	Aromatic
OB	C8	sing	1.36Å	1.38Å
OB	CG	sing	1.43Å	1.44Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
N11	C10	doub	1.32Å	1.36Å	Aromatic
C9	C10	sing	1.40Å	1.39Å	Aromatic
C10	C	sing	1.48Å	1.40Å
CG	CD	sing	1.53Å	1.53Å
CD	CE2	sing	1.53Å	1.54Å
C	O	doub	1.21Å	1.24Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
N	H7	sing	0.97Å	1.00Å
CG	H8	sing	1.09Å	1.10Å
CG	H9	sing	1.09Å	1.10Å
CD	H10	sing	1.09Å	1.10Å
CE2	H11	sing	1.09Å	1.10Å
CE2	H12	sing	1.09Å	1.10Å
CE2	H13	sing	1.09Å	1.10Å
CE1	H14	sing	1.09Å	1.10Å
CE1	H15	sing	1.09Å	1.10Å
CE1	H16	sing	1.09Å	1.10Å
C	OXT	sing	1.35Å	1.34Å
OXT	H5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	120.8°	121.0°
C4	C3	C2	120.2°	120.8°
C4	C3	H1	119.9°	119.7°
C3	C4	H2	119.6°	119.5°
C4	C5	C6	120.1°	120.0°
C5	C4	H2	119.6°	119.5°
C4	C5	H3	119.9°	120.0°
C3	C2	N	125.5°	120.3°
C3	C2	C7	118.1°	119.4°
C2	C3	H1	119.9°	119.5°
CE1	CD	CG	109.4°	109.4°
CE1	CD	CE2	114.2°	109.5°
CE1	CD	H10	107.1°	109.5°
CD	CE1	H14	109.5°	109.5°
CD	CE1	H15	109.5°	109.4°
CD	CE1	H16	109.5°	109.5°
C5	C6	C7	118.9°	119.8°
C5	C6	C8	121.6°	121.2°
C6	C5	H3	119.9°	120.0°
N	C2	C7	116.4°	120.3°
C2	N	H6	109.5°	120.0°
C2	N	H7	109.5°	120.0°
C2	C7	C6	121.9°	119.0°
C2	C7	N11	119.4°	120.8°
C7	C6	C8	119.5°	119.1°
C6	C7	N11	118.7°	120.2°
C6	C8	OB	119.0°	121.0°
C6	C8	C9	119.6°	118.0°
C7	N11	C10	124.0°	121.6°
C8	OB	CG	122.9°	117.0°
OB	C8	C9	121.5°	121.0°
OB	CG	CD	110.5°	109.5°
OB	CG	H8	109.2°	109.4°
OB	CG	H9	109.2°	109.4°
C8	C9	C10	119.7°	119.6°
C8	C9	H4	120.2°	120.2°
N11	C10	C9	118.6°	121.6°
N11	C10	C	117.9°	119.2°
C9	C10	C	123.4°	119.2°
C10	C9	H4	120.2°	120.3°
C10	C	O	119.3°	120.0°
C10	C	OXT	115.8°	120.0°
CG	CD	CE2	111.6°	109.5°
CD	CG	H8	109.2°	109.5°
CD	CG	H9	109.2°	109.5°
CG	CD	H10	107.2°	109.5°
CE2	CD	H10	107.0°	109.5°
CD	CE2	H11	109.5°	109.5°
CD	CE2	H12	109.5°	109.5°
CD	CE2	H13	109.5°	109.5°
O	C	OXT	124.9°	120.0°
H6	N	H7	109.4°	120.0°
H8	CG	H9	109.5°	109.5°
H11	CE2	H12	109.5°	109.5°
H11	CE2	H13	109.4°	109.4°
H12	CE2	H13	109.5°	109.5°
H14	CE1	H15	109.5°	109.4°
H14	CE1	H16	109.5°	109.5°
H15	CE1	H16	109.4°	109.5°
C	OXT	H5	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H2	180.0°	180.0°
C4	C3	C2	H1	180.0°	179.9°
C3	C4	C5	C6	0.9°	0.0°
C4	C3	C2	N	179.9°	180.0°
C4	C3	C2	C7	0.9°	0.3°
C3	C4	C5	H3	179.1°	180.0°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C7	1.2°	0.3°
C4	C5	C6	C8	179.9°	180.0°
C5	C4	C3	H1	179.8°	179.9°
C3	C2	N	C7	179.2°	179.6°
C3	C2	C7	C6	0.6°	0.6°
C3	C2	C7	N11	179.9°	179.8°
C2	C3	C4	H2	179.8°	179.9°
C3	C2	N	H6	180.0°	179.6°
C3	C2	N	H7	60.0°	0.3°
CE1	CD	CG	OB	60.8°	175.0°
CE1	CD	CG	CE2	127.3°	120.0°
CE1	CD	CG	H10	115.8°	120.0°
CE1	CD	CE2	H10	118.3°	120.0°
CE1	CD	CG	H8	59.3°	65.0°
CE1	CD	CG	H9	179.0°	55.1°
CE1	CD	CE2	H11	180.0°	60.0°
CE1	CD	CE2	H12	60.0°	60.0°
CE1	CD	CE2	H13	60.0°	179.9°
CD	CE1	H14	H15	120.0°	119.9°
CD	CE1	H14	H16	120.0°	120.0°
CD	CE1	H15	H16	119.9°	120.0°
C5	C6	C7	C2	0.5°	0.6°
C5	C6	C7	C8	178.7°	179.8°
C5	C6	C7	N11	178.9°	179.7°
C5	C6	C8	OB	0.8°	0.0°
C5	C6	C8	C9	178.6°	180.0°
C6	C5	C4	H2	179.1°	180.0°
N	C2	C7	C6	179.9°	179.8°
N	C2	C7	N11	0.8°	0.6°
N	C2	C3	H1	0.1°	0.1°
C2	N	H6	H7	120.0°	179.9°
C2	C7	C6	N11	179.3°	179.2°
C2	C7	C6	C8	179.2°	179.7°
C2	C7	N11	C10	179.9°	179.7°
C7	C2	C3	H1	179.1°	179.8°
C7	C2	N	H6	0.8°	0.0°
C7	C2	N	H7	119.2°	179.9°
C7	C6	C8	OB	179.4°	179.7°
C7	C6	C8	C9	0.1°	0.2°
C6	C7	N11	C10	0.8°	0.5°
C7	C6	C5	H3	178.8°	179.8°
C8	C6	C7	N11	0.1°	0.5°
C6	C8	OB	C9	179.3°	180.0°
C6	C8	OB	CG	166.6°	180.0°
C6	C8	C9	C10	1.2°	0.0°
C8	C6	C5	H3	0.1°	0.0°
C6	C8	C9	H4	178.8°	180.0°
C7	N11	C10	C9	1.8°	0.2°
C7	N11	C10	C	177.8°	179.7°
OB	C8	C9	C10	179.5°	180.0°
C8	OB	CG	CD	165.4°	180.0°
OB	C8	C9	H4	0.5°	0.0°
C8	OB	CG	H8	74.4°	60.0°
C8	OB	CG	H9	45.3°	60.0°
CG	OB	C8	C9	12.7°	0.0°
OB	CG	CD	H8	120.1°	120.0°
OB	CG	CD	H9	120.2°	119.9°
OB	CG	CD	CE2	171.8°	65.0°
OB	CG	H8	H9	119.6°	119.9°
OB	CG	CD	H10	55.0°	55.0°
C8	C9	C10	N11	2.0°	0.0°
C8	C9	C10	H4	180.0°	180.0°
C8	C9	C10	C	177.7°	180.0°
N11	C10	C9	C	175.7°	180.0°
N11	C10	C	O	166.3°	180.0°
N11	C10	C9	H4	178.0°	179.9°
N11	C10	C	OXT	13.9°	0.0°
C9	C10	C	O	9.5°	0.0°
C9	C10	C	OXT	170.3°	180.0°
C10	C	O	OXT	179.8°	180.0°
C	C10	C9	H4	2.3°	0.0°
C10	C	OXT	H5	179.8°	179.9°
CG	CD	CE2	H10	116.9°	120.0°
CD	CG	H8	H9	119.5°	120.1°
CG	CD	CE2	H11	55.2°	59.9°
CG	CD	CE2	H12	175.2°	180.0°
CG	CD	CE2	H13	64.7°	60.0°
CG	CD	CE1	H14	180.0°	60.1°
CG	CD	CE1	H15	60.0°	180.0°
CG	CD	CE1	H16	60.0°	60.0°
CE2	CD	CG	H8	68.0°	55.0°
CE2	CD	CG	H9	51.7°	175.0°
CD	CE2	H11	H12	120.0°	120.1°
CD	CE2	H11	H13	120.0°	119.9°
CD	CE2	H12	H13	120.0°	120.0°
CE2	CD	CE1	H14	54.1°	179.9°
CE2	CD	CE1	H15	174.2°	60.0°
CE2	CD	CE1	H16	65.9°	60.0°
O	C	OXT	H5	0.0°	0.1°
H1	C3	C4	H2	0.2°	0.0°
H2	C4	C5	H3	0.9°	0.0°
H8	CG	CD	H10	175.1°	175.0°
H9	CG	CD	H10	65.2°	64.9°
H10	CD	CE2	H11	61.7°	179.9°
H10	CD	CE2	H12	58.3°	60.0°
H10	CD	CE2	H13	178.3°	60.0°
H10	CD	CE1	H14	64.2°	59.9°
H10	CD	CE1	H15	55.9°	60.0°
H10	CD	CE1	H16	175.8°	NaN°
H11	CE2	H12	H13	120.0°	119.9°
H14	CE1	H15	H16	120.0°	120.1°

Release date:	2017-03-01
Definition date:	2016-05-24
Last modified:	2017-02-24
Release status:	REL
Processing site:	RCSB
Derived from:	5L3O