KBA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	sing	1.43Å	1.43Å
O3	C3	sing	1.43Å	1.43Å
C2	C3	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.51Å
O4	C4	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.53Å
C1	O5	sing	1.43Å	1.43Å
C1	O1	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.54Å
O5	C5	sing	1.43Å	1.43Å
O1	C04	sing	1.43Å	1.42Å
C5	C6	sing	1.53Å	1.53Å
C04	C05	sing	1.53Å	1.53Å
C05	N01	sing	1.46Å	1.49Å
C06	N01	sing	1.35Å	1.40Å	Aromatic
C06	C07	doub	1.35Å	1.35Å	Aromatic
N01	N03	sing	1.29Å	1.46Å	Aromatic
C07	N02	sing	1.34Å	1.38Å	Aromatic
N03	N02	doub	1.29Å	1.43Å	Aromatic
C04	H1A	sing	1.09Å	1.10Å
C04	H2A	sing	1.09Å	1.10Å
C05	H3A	sing	1.09Å	1.10Å
C05	H4A	sing	1.09Å	1.10Å
C06	H5A	sing	1.08Å	1.08Å
C07	H6	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C6	H63	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	C3	112.0°	109.5°
O2	C2	C1	106.7°	109.5°
O2	C2	H2	110.8°	109.6°
C2	O2	HO2	109.5°	114.0°
O3	C3	C2	111.6°	109.5°
O3	C3	C4	110.6°	109.5°
O3	C3	H3	108.4°	109.6°
C3	O3	HO3	109.5°	114.0°
C3	C2	C1	108.4°	109.2°
C2	C3	C4	111.7°	109.0°
C3	C2	H2	109.4°	109.6°
C2	C3	H3	107.2°	109.6°
C2	C1	O5	110.3°	109.4°
C2	C1	O1	119.1°	109.5°
C2	C1	H1	107.5°	109.5°
C1	C2	H2	109.5°	109.5°
O4	C4	C3	111.0°	109.5°
O4	C4	C5	108.7°	109.6°
O4	C4	H4	109.2°	109.6°
C4	O4	HO4	109.5°	114.0°
C3	C4	C5	112.1°	109.1°
C4	C3	H3	107.2°	109.6°
C3	C4	H4	107.9°	109.5°
O5	C1	O1	102.5°	109.5°
C1	O5	C5	115.6°	114.1°
O5	C1	H1	108.5°	109.5°
C1	O1	C04	129.4°	114.0°
O1	C1	H1	108.5°	109.5°
C4	C5	O5	112.3°	109.4°
C4	C5	C6	112.0°	109.5°
C5	C4	H4	107.8°	109.5°
C4	C5	H5	107.9°	109.5°
O5	C5	C6	107.3°	109.5°
O5	C5	H5	109.3°	109.5°
O1	C04	C05	111.5°	109.5°
O1	C04	H1A	109.0°	109.5°
O1	C04	H2A	109.0°	109.5°
C6	C5	H5	108.0°	109.4°
C5	C6	H61	109.5°	109.5°
C5	C6	H62	109.5°	109.5°
C5	C6	H63	109.5°	109.4°
C04	C05	N01	115.5°	109.4°
C05	C04	H1A	109.0°	109.5°
C05	C04	H2A	108.9°	109.5°
C04	C05	H3A	108.0°	109.5°
C04	C05	H4A	108.0°	109.5°
C05	N01	C06	127.2°	125.9°
C05	N01	N03	124.2°	125.8°
N01	C05	H3A	107.9°	109.5°
N01	C05	H4A	107.9°	109.5°
N01	C06	C07	108.8°	106.2°
C06	N01	N03	108.6°	108.3°
N01	C06	H5A	125.6°	126.9°
C06	C07	N02	109.5°	106.5°
C07	C06	H5A	125.6°	126.9°
C06	C07	H6	125.2°	126.8°
N01	N03	N02	103.0°	110.2°
C07	N02	N03	110.0°	108.9°
N02	C07	H6	125.3°	126.7°
H1A	C04	H2A	109.5°	109.5°
H3A	C05	H4A	109.5°	109.5°
H61	C6	H62	109.5°	109.5°
H61	C6	H63	109.5°	109.5°
H62	C6	H63	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	C3	O3	62.6°	63.3°
O2	C2	C3	C1	117.5°	119.9°
O2	C2	C3	H2	123.2°	120.2°
O2	C2	C1	H2	120.0°	120.1°
O2	C2	C3	C4	173.0°	176.9°
O2	C2	C1	O5	179.2°	177.5°
O2	C2	C1	O1	62.8°	57.5°
O2	C2	C1	H1	61.1°	62.5°
O2	C2	C3	H3	55.9°	56.9°
O3	C3	C2	C4	124.3°	119.8°
O3	C3	C2	H3	118.5°	120.2°
O3	C3	C2	C1	179.9°	176.9°
O3	C3	C4	O4	51.6°	56.9°
O3	C3	C4	H3	118.0°	120.2°
O3	C3	C4	C5	173.4°	176.9°
O3	C3	C2	H2	60.5°	56.9°
O3	C3	C4	H4	68.1°	63.3°
C3	C2	C1	H2	119.2°	120.0°
C2	C3	C4	O4	73.4°	62.9°
C2	C3	C4	H3	117.1°	119.9°
C3	C2	C1	O5	60.1°	57.6°
C3	C2	C1	O1	58.0°	62.3°
C2	C3	C4	C5	48.4°	57.0°
C3	C2	C1	H1	178.2°	177.6°
C2	C3	C4	H4	167.0°	176.9°
C3	C2	O2	HO2	180.0°	180.0°
C2	C3	O3	HO3	180.0°	60.0°
C1	C2	C3	C4	55.6°	57.0°
C2	C1	O5	O1	127.9°	119.9°
C2	C1	O5	H1	117.5°	120.0°
C2	C1	O1	H1	123.3°	120.1°
C2	C1	O5	C5	60.3°	61.2°
C2	C1	O1	C04	161.5°	175.1°
C1	C2	C3	H3	61.6°	62.9°
C1	C2	O2	HO2	61.5°	60.3°
O4	C4	C3	C5	121.8°	119.9°
O4	C4	C3	H4	119.6°	120.2°
O4	C4	C5	H4	118.2°	120.2°
O4	C4	C5	O5	78.3°	62.3°
O4	C4	C5	C6	42.5°	57.7°
O4	C4	C3	H3	169.5°	177.2°
O4	C4	C5	H5	161.2°	177.7°
C3	C4	C5	H4	118.6°	119.8°
C3	C4	C5	O5	44.8°	57.6°
C3	C4	C5	C6	165.7°	177.6°
C4	C3	C2	H2	63.8°	62.9°
C3	C4	C5	H5	75.6°	62.4°
C4	C3	O3	HO3	55.0°	179.6°
C3	C4	O4	HO4	180.0°	180.0°
O5	C1	O1	H1	114.6°	120.1°
C1	O5	C5	C4	51.8°	61.2°
O5	C1	O1	C04	76.5°	65.0°
C1	O5	C5	C6	175.3°	178.8°
O5	C1	C2	H2	59.2°	62.4°
C1	O5	C5	H5	67.9°	58.8°
O1	C1	O5	C5	67.6°	58.8°
C1	O1	C04	C05	152.8°	180.0°
C1	O1	C04	H1A	86.8°	60.0°
C1	O1	C04	H2A	32.5°	60.0°
O1	C1	C2	H2	177.2°	177.7°
C4	C5	O5	C6	123.5°	120.0°
C4	C5	O5	H5	119.7°	120.0°
C4	C5	C6	H5	118.7°	120.0°
C5	C4	C3	H3	68.7°	62.9°
C4	C5	C6	H61	180.0°	60.0°
C4	C5	C6	H62	60.0°	180.0°
C4	C5	C6	H63	60.0°	60.0°
C5	C4	O4	HO4	56.2°	60.3°
O5	C5	C6	H5	117.7°	120.1°
C5	O5	C1	H1	177.7°	178.9°
O5	C5	C4	H4	163.5°	177.5°
O5	C5	C6	H61	56.3°	179.9°
O5	C5	C6	H62	63.7°	60.0°
O5	C5	C6	H63	176.3°	59.9°
O1	C04	C05	H1A	120.3°	120.0°
O1	C04	C05	H2A	120.3°	120.0°
O1	C04	C05	N01	38.5°	180.0°
O1	C04	H1A	H2A	119.1°	120.0°
O1	C04	C05	H3A	82.4°	60.0°
O1	C04	C05	H4A	159.3°	60.0°
C04	O1	C1	H1	38.1°	55.0°
C6	C5	C4	H4	75.7°	62.5°
C5	C6	H61	H62	120.0°	120.0°
C5	C6	H61	H63	120.0°	120.0°
C5	C6	H62	H63	120.0°	119.9°
C04	C05	N01	H3A	120.9°	120.0°
C04	C05	N01	H4A	120.9°	120.0°
C04	C05	N01	C06	97.8°	125.0°
C04	C05	N01	N03	81.7°	55.1°
C05	C04	H1A	H2A	119.0°	120.1°
C04	C05	H3A	H4A	117.3°	120.0°
C05	N01	C06	N03	179.5°	179.9°
C05	N01	C06	C07	179.9°	179.9°
C05	N01	N03	N02	179.8°	180.0°
N01	C05	C04	H1A	158.8°	60.0°
N01	C05	C04	H2A	81.8°	60.0°
N01	C05	H3A	H4A	117.2°	120.0°
C05	N01	C06	H5A	0.1°	0.2°
N01	C06	C07	H5A	180.0°	179.7°
N01	C06	C07	N02	0.3°	0.0°
C06	N01	N03	N02	0.2°	0.0°
C06	N01	C05	H3A	23.1°	5.1°
C06	N01	C05	H4A	141.3°	115.0°
N01	C06	C07	H6	179.7°	180.0°
C07	C06	N01	N03	0.4°	0.0°
C06	C07	N02	H6	180.0°	179.9°
C06	C07	N02	N03	0.2°	0.0°
N01	N03	N02	C07	0.0°	0.0°
N03	N01	C05	H3A	157.4°	175.0°
N03	N01	C05	H4A	39.2°	64.9°
N03	N01	C06	H5A	179.7°	179.7°
N02	C07	C06	H5A	179.7°	179.8°
N03	N02	C07	H6	179.8°	180.0°
H1A	C04	C05	H3A	37.9°	60.0°
H1A	C04	C05	H4A	80.4°	180.0°
H2A	C04	C05	H3A	157.3°	180.0°
H2A	C04	C05	H4A	39.0°	60.0°
H5A	C06	C07	H6	0.3°	0.3°
H1	C1	C2	H2	58.9°	57.6°
H2	C2	C3	H3	179.1°	177.2°
H2	C2	O2	HO2	57.7°	59.8°
H3	C3	C4	H4	49.9°	57.0°
H3	C3	O3	HO3	62.2°	60.2°
H4	C4	C5	H5	43.0°	57.5°
H4	C4	O4	HO4	61.1°	59.9°
H5	C5	C6	H61	61.3°	60.0°
H5	C5	C6	H62	178.7°	60.0°
H5	C5	C6	H63	58.7°	180.0°
H61	C6	H62	H63	120.0°	120.0°

Release date:	2018-08-22
Definition date:	2018-06-28
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	6GY9