QOL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.36Å	1.40Å	Aromatic
C2	N	sing	1.39Å	1.35Å
C2	C7	doub	1.41Å	1.40Å	Aromatic
C5	C6	doub	1.40Å	1.40Å	Aromatic
OZ2	CE2	sing	1.43Å	1.43Å
C7	C6	sing	1.42Å	1.40Å	Aromatic
C7	N11	sing	1.33Å	1.35Å	Aromatic
C6	C8	sing	1.41Å	1.40Å	Aromatic
N11	C10	doub	1.32Å	1.34Å	Aromatic
C8	OB	sing	1.36Å	1.38Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
OB	CG	sing	1.43Å	1.46Å
C10	C9	sing	1.40Å	1.38Å	Aromatic
C10	C	sing	1.48Å	1.40Å
CE2	CD	sing	1.53Å	1.53Å
CD	CG	sing	1.53Å	1.54Å
CD	CE1	sing	1.53Å	1.55Å
C	O	doub	1.21Å	1.23Å
CE1	OZ1	sing	1.43Å	1.45Å
OZ1	H1	sing	0.97Å	0.95Å
CE1	H2	sing	1.09Å	1.10Å
CE1	H3	sing	1.09Å	1.10Å
CD	H4	sing	1.09Å	1.10Å
CE2	H5	sing	1.09Å	1.10Å
CE2	H6	sing	1.09Å	1.10Å
OZ2	H7	sing	0.97Å	0.95Å
CG	H8	sing	1.09Å	1.10Å
CG	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å
C3	H14	sing	1.08Å	1.08Å
N	H15	sing	0.97Å	1.00Å
N	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	119.5°	120.8°
C3	C4	C5	120.4°	121.0°
C3	C4	H13	119.8°	119.5°
C4	C3	H14	120.3°	119.6°
C3	C2	N	129.3°	120.2°
C3	C2	C7	119.5°	119.5°
C2	C3	H14	120.2°	119.6°
C4	C5	C6	120.9°	120.0°
C4	C5	H12	119.6°	120.1°
C5	C4	H13	119.8°	119.5°
N	C2	C7	111.2°	120.3°
C2	N	H15	109.5°	120.0°
C2	N	H16	109.4°	120.0°
C2	C7	C6	121.6°	119.0°
C2	C7	N11	118.6°	120.9°
C5	C6	C7	118.2°	119.8°
C5	C6	C8	123.3°	121.2°
C6	C5	H12	119.5°	120.0°
OZ2	CE2	CD	107.7°	109.5°
OZ2	CE2	H5	109.9°	109.5°
OZ2	CE2	H6	109.9°	109.5°
CE2	OZ2	H7	109.5°	114.0°
C6	C7	N11	119.9°	120.2°
C7	C6	C8	118.5°	119.1°
C7	N11	C10	124.1°	121.7°
C6	C8	OB	118.3°	121.0°
C6	C8	C9	118.4°	118.1°
N11	C10	C9	117.3°	121.5°
N11	C10	C	122.8°	119.3°
OB	C8	C9	123.3°	120.9°
C8	OB	CG	114.9°	117.0°
C8	C9	C10	121.8°	119.6°
C8	C9	H10	119.1°	120.3°
OB	CG	CD	114.7°	109.5°
OB	CG	H8	108.2°	109.5°
OB	CG	H9	108.1°	109.5°
C9	C10	C	119.9°	119.2°
C10	C9	H10	119.1°	120.2°
C10	C	O	122.5°	120.0°
C10	C	H11	118.8°	120.1°
CE2	CD	CG	110.4°	109.5°
CE2	CD	CE1	111.7°	109.5°
CE2	CD	H4	108.6°	109.5°
CD	CE2	H5	109.9°	109.4°
CD	CE2	H6	109.9°	109.4°
CG	CD	CE1	109.3°	109.5°
CG	CD	H4	108.4°	109.5°
CD	CG	H8	108.1°	109.4°
CD	CG	H9	108.2°	109.5°
CD	CE1	OZ1	111.9°	109.4°
CD	CE1	H2	108.9°	109.5°
CD	CE1	H3	108.8°	109.5°
CE1	CD	H4	108.3°	109.5°
O	C	H11	118.7°	120.0°
CE1	OZ1	H1	109.5°	114.0°
OZ1	CE1	H2	108.9°	109.5°
OZ1	CE1	H3	108.9°	109.5°
H2	CE1	H3	109.5°	109.6°
H5	CE2	H6	109.5°	109.5°
H8	CG	H9	109.5°	109.5°
H15	N	H16	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H14	180.0°	179.5°
C3	C4	C5	H13	180.0°	180.0°
C4	C3	C2	N	179.4°	180.0°
C4	C3	C2	C7	0.8°	0.9°
C3	C4	C5	C6	0.5°	0.1°
C3	C4	C5	H12	179.5°	179.9°
C2	C3	C4	C5	0.1°	0.5°
C3	C2	N	C7	178.6°	179.1°
C3	C2	C7	C6	0.9°	0.9°
C3	C2	C7	N11	179.2°	179.6°
C2	C3	C4	H13	179.9°	179.5°
C3	C2	N	H15	180.0°	0.0°
C3	C2	N	H16	60.0°	180.0°
C4	C5	C6	H12	180.0°	179.9°
C4	C5	C6	C7	0.4°	0.1°
C4	C5	C6	C8	179.9°	179.6°
C5	C4	C3	H14	179.9°	180.0°
N	C2	C7	C6	179.7°	180.0°
N	C2	C7	N11	0.4°	0.5°
N	C2	C3	H14	0.6°	0.5°
C2	N	H15	H16	120.0°	180.0°
C2	C7	C6	C5	0.3°	0.5°
C2	C7	C6	N11	179.8°	179.5°
C2	C7	C6	C8	179.2°	180.0°
C2	C7	N11	C10	178.8°	179.8°
C7	C2	C3	H14	179.1°	179.6°
C7	C2	N	H15	1.4°	179.2°
C7	C2	N	H16	118.6°	0.8°
C5	C6	C7	C8	179.5°	179.5°
C5	C6	C7	N11	179.8°	180.0°
C5	C6	C8	OB	0.2°	0.3°
C5	C6	C8	C9	179.9°	180.0°
C6	C5	C4	H13	179.5°	179.9°
OZ2	CE2	CD	H5	119.7°	120.0°
OZ2	CE2	CD	H6	119.7°	120.0°
OZ2	CE2	CD	CG	77.2°	65.0°
OZ2	CE2	CD	CE1	161.0°	175.0°
OZ2	CE2	CD	H4	41.6°	55.0°
OZ2	CE2	H5	H6	120.8°	120.1°
C6	C7	N11	C10	1.1°	0.3°
C7	C6	C8	OB	179.6°	179.8°
C7	C6	C8	C9	0.5°	0.5°
C7	C6	C5	H12	179.6°	179.9°
N11	C7	C6	C8	0.7°	0.5°
C7	N11	C10	C9	1.2°	0.0°
C7	N11	C10	C	178.8°	180.0°
C6	C8	OB	C9	179.9°	179.7°
C6	C8	OB	CG	174.4°	179.7°
C6	C8	C9	C10	0.6°	0.3°
C6	C8	C9	H10	179.4°	179.7°
C8	C6	C5	H12	0.1°	0.6°
N11	C10	C9	C8	1.0°	0.0°
N11	C10	C9	C	180.0°	179.9°
N11	C10	C	O	168.8°	0.0°
N11	C10	C9	H10	179.0°	179.9°
N11	C10	C	H11	11.2°	179.9°
OB	C8	C9	C10	179.5°	180.0°
C8	OB	CG	CD	176.0°	180.0°
C8	OB	CG	H8	55.3°	60.0°
C8	OB	CG	H9	63.2°	60.0°
OB	C8	C9	H10	0.5°	0.0°
C9	C8	OB	CG	5.7°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C8	C9	C10	C	179.0°	180.0°
OB	CG	CD	CE2	25.6°	65.0°
OB	CG	CD	H8	120.8°	120.0°
OB	CG	CD	H9	120.8°	120.0°
OB	CG	CD	CE1	148.8°	175.0°
OB	CG	CD	H4	93.3°	55.0°
OB	CG	H8	H9	117.6°	120.0°
C9	C10	C	O	11.2°	180.0°
C9	C10	C	H11	168.8°	0.0°
C10	C	O	H11	180.0°	180.0°
C	C10	C9	H10	0.9°	0.0°
CE2	CD	CG	CE1	123.2°	120.0°
CE2	CD	CG	H4	118.8°	120.0°
CE2	CD	CE1	H4	119.5°	120.0°
CE2	CD	CE1	OZ1	47.5°	65.0°
CE2	CD	CE1	H2	72.8°	55.0°
CE2	CD	CE1	H3	167.9°	175.0°
CD	CE2	H5	H6	120.8°	119.9°
CD	CE2	OZ2	H7	180.0°	180.0°
CE2	CD	CG	H8	146.3°	55.0°
CE2	CD	CG	H9	95.2°	175.0°
CG	CD	CE1	H4	118.0°	120.0°
CG	CD	CE1	OZ1	75.0°	175.0°
CG	CD	CE1	H2	164.7°	65.1°
CG	CD	CE1	H3	45.4°	55.0°
CG	CD	CE2	H5	42.6°	175.0°
CG	CD	CE2	H6	163.1°	55.1°
CD	CG	H8	H9	117.6°	120.0°
CD	CE1	OZ1	H2	120.4°	119.9°
CD	CE1	OZ1	H3	120.4°	120.0°
CD	CE1	OZ1	H1	180.0°	180.0°
CD	CE1	H2	H3	118.9°	120.0°
CE1	CD	CE2	H5	79.3°	55.0°
CE1	CD	CE2	H6	41.3°	64.9°
CE1	CD	CG	H8	90.4°	65.0°
CE1	CD	CG	H9	28.1°	55.0°
OZ1	CE1	H2	H3	118.9°	120.0°
OZ1	CE1	CD	H4	167.1°	55.0°
H1	OZ1	CE1	H2	59.6°	60.1°
H1	OZ1	CE1	H3	59.7°	60.0°
H2	CE1	CD	H4	46.7°	175.0°
H3	CE1	CD	H4	72.6°	64.9°
H4	CD	CE2	H5	161.3°	65.0°
H4	CD	CE2	H6	78.1°	175.1°
H4	CD	CG	H8	27.5°	175.0°
H4	CD	CG	H9	146.0°	65.0°
H5	CE2	OZ2	H7	60.3°	60.0°
H6	CE2	OZ2	H7	60.3°	60.0°
H12	C5	C4	H13	0.5°	0.1°
H13	C4	C3	H14	0.1°	0.0°

Release date:	2017-06-21
Definition date:	2016-06-03
Last modified:	2017-06-16
Release status:	REL
Processing site:	EBI
Derived from:	5L70