RUG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	sing	1.43Å	1.43Å
O2	HO2	sing	0.97Å	0.95Å
C3	C2	sing	1.53Å	1.54Å
C2	C1	sing	1.53Å	1.54Å
C2	H2	sing	1.09Å	1.10Å
O3	C3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.53Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
O4	C4	sing	1.43Å	1.42Å
C4	C5	sing	1.53Å	1.54Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	C6	sing	1.53Å	1.53Å
C5	O5	sing	1.43Å	1.44Å
C5	H5	sing	1.09Å	1.10Å
O6	C6	sing	1.43Å	1.43Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C1	O5	sing	1.43Å	1.46Å
C1	N1	sing	1.47Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C7	N1	sing	1.35Å	1.33Å	Aromatic
N1	N2	sing	1.29Å	1.24Å	Aromatic
C7	C8	doub	1.35Å	1.32Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
N2	N3	doub	1.29Å	1.24Å	Aromatic
C8	N3	sing	1.34Å	1.33Å	Aromatic
C8	C9	sing	1.51Å	1.53Å
C9	O9	sing	1.43Å	1.43Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
O9	HO9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O2	HO2	109.5°	114.0°
O2	C2	C3	111.3°	109.5°
O2	C2	C1	111.0°	109.5°
O2	C2	H2	107.3°	109.5°
C3	C2	C1	109.7°	109.1°
C3	C2	H2	108.6°	109.5°
C2	C3	O3	110.7°	109.5°
C2	C3	C4	109.9°	109.1°
C2	C3	H3	108.1°	109.6°
C1	C2	H2	108.9°	109.5°
C2	C1	O5	106.8°	109.4°
C2	C1	N1	113.6°	109.4°
C2	C1	H1	107.6°	109.5°
O3	C3	C4	108.8°	109.5°
O3	C3	H3	109.2°	109.6°
C3	O3	HO3	109.5°	114.0°
C4	C3	H3	110.1°	109.6°
C3	C4	O4	108.5°	109.5°
C3	C4	C5	111.2°	109.1°
C3	C4	H4	109.1°	109.5°
O4	C4	C5	109.6°	109.5°
O4	C4	H4	110.6°	109.6°
C4	O4	HO4	109.5°	114.0°
C5	C4	H4	107.9°	109.5°
C4	C5	C6	112.7°	109.4°
C4	C5	O5	108.6°	109.4°
C4	C5	H5	107.6°	109.5°
C6	C5	O5	108.6°	109.5°
C6	C5	H5	107.6°	109.5°
C5	C6	O6	109.5°	109.5°
C5	C6	H61	109.5°	109.5°
C5	C6	H62	109.5°	109.5°
O5	C5	H5	111.8°	109.6°
C5	O5	C1	111.0°	114.1°
O6	C6	H61	109.4°	109.4°
O6	C6	H62	109.4°	109.5°
C6	O6	HO6	109.5°	114.0°
H61	C6	H62	109.5°	109.5°
O5	C1	N1	106.6°	109.5°
O5	C1	H1	114.5°	109.5°
N1	C1	H1	107.9°	109.5°
C1	N1	C7	128.0°	125.8°
C1	N1	N2	122.1°	125.9°
C7	N1	N2	109.9°	108.3°
N1	C7	C8	104.8°	106.1°
N1	C7	H7	127.6°	126.9°
N1	N2	N3	110.3°	110.1°
C8	C7	H7	127.6°	127.0°
C7	C8	N3	106.1°	106.5°
C7	C8	C9	126.7°	126.7°
N2	N3	C8	109.0°	108.9°
N3	C8	C9	127.2°	126.8°
C8	C9	O9	109.8°	109.5°
C8	C9	H9	109.4°	109.5°
C8	C9	H9A	109.3°	109.4°
O9	C9	H9	109.4°	109.5°
O9	C9	H9A	109.3°	109.5°
C9	O9	HO9	109.5°	114.0°
H9	C9	H9A	109.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	C3	C1	123.2°	119.9°
O2	C2	C3	H2	117.9°	120.2°
O2	C2	C1	H2	117.9°	120.2°
O2	C2	C3	O3	62.8°	63.2°
O2	C2	C3	C4	177.1°	176.9°
O2	C2	C3	H3	56.9°	57.0°
O2	C2	C1	O5	175.6°	177.5°
O2	C2	C1	N1	58.4°	62.5°
O2	C2	C1	H1	61.0°	57.5°
HO2	O2	C2	C3	132.6°	60.3°
HO2	O2	C2	C1	10.1°	180.0°
HO2	O2	C2	H2	108.8°	59.8°
C3	C2	C1	H2	118.7°	119.9°
C2	C3	O3	C4	120.8°	119.6°
C2	C3	O3	H3	119.0°	120.2°
C2	C3	C4	H3	119.0°	119.9°
C2	C3	O3	HO3	154.4°	60.0°
C2	C3	C4	O4	171.9°	176.9°
C2	C3	C4	C5	51.3°	57.0°
C2	C3	C4	H4	67.5°	62.9°
C3	C2	C1	O5	61.0°	57.6°
C3	C2	C1	N1	178.2°	177.6°
C3	C2	C1	H1	62.5°	62.4°
C1	C2	C3	O3	174.0°	176.8°
C1	C2	C3	C4	53.8°	57.0°
C1	C2	C3	H3	66.4°	62.9°
C2	C1	O5	C5	68.3°	61.2°
C2	C1	O5	N1	121.8°	119.9°
C2	C1	O5	H1	119.0°	120.0°
C2	C1	N1	H1	119.2°	120.0°
C2	C1	N1	C7	41.4°	125.3°
C2	C1	N1	N2	140.8°	55.1°
H2	C2	C3	O3	55.1°	56.9°
H2	C2	C3	C4	65.1°	62.9°
H2	C2	C3	H3	174.7°	177.2°
H2	C2	C1	O5	57.8°	62.3°
H2	C2	C1	N1	59.5°	57.7°
H2	C2	C1	H1	178.8°	177.7°
O3	C3	C4	H3	119.6°	120.2°
O3	C3	C4	O4	66.7°	63.3°
O3	C3	C4	C5	172.7°	176.9°
O3	C3	C4	H4	53.8°	57.0°
C4	C3	O3	HO3	84.7°	179.6°
C3	C4	O4	C5	121.5°	119.6°
C3	C4	O4	H4	119.6°	120.2°
C3	C4	C5	H4	119.5°	119.9°
C3	C4	O4	HO4	108.0°	60.1°
C3	C4	C5	C6	176.7°	177.6°
C3	C4	C5	O5	56.3°	57.6°
C3	C4	C5	H5	64.8°	62.4°
H3	C3	O3	HO3	35.4°	60.2°
H3	C3	C4	O4	52.9°	57.0°
H3	C3	C4	C5	67.7°	62.9°
H3	C3	C4	H4	173.5°	177.2°
O4	C4	C5	H4	120.6°	120.2°
O4	C4	C5	C6	63.4°	62.5°
O4	C4	C5	O5	176.2°	177.5°
O4	C4	C5	H5	55.1°	57.4°
C5	C4	O4	HO4	13.5°	179.7°
C4	C5	C6	O5	120.4°	119.9°
C4	C5	C6	H5	118.5°	120.0°
C4	C5	O5	H5	118.5°	120.1°
C4	C5	C6	O6	50.3°	175.0°
C4	C5	C6	H61	170.3°	55.1°
C4	C5	C6	H62	69.6°	65.0°
C4	C5	O5	C1	65.9°	61.2°
H4	C4	O4	HO4	132.4°	60.1°
H4	C4	C5	C6	57.1°	57.7°
H4	C4	C5	O5	63.2°	62.2°
H4	C4	C5	H5	175.6°	177.7°
C6	C5	O5	H5	118.6°	120.0°
C5	C6	O6	H61	120.0°	120.0°
C5	C6	O6	H62	120.0°	120.0°
C5	C6	H61	H62	120.0°	120.0°
C5	C6	O6	HO6	77.5°	180.0°
C6	C5	O5	C1	171.3°	178.9°
O5	C5	C6	O6	70.1°	65.1°
O5	C5	C6	H61	49.9°	174.9°
O5	C5	C6	H62	170.0°	54.9°
C5	O5	C1	N1	170.0°	178.8°
C5	O5	C1	H1	50.8°	58.8°
H5	C5	C6	O6	168.8°	55.0°
H5	C5	C6	H61	71.2°	65.0°
H5	C5	C6	H62	48.8°	175.0°
H5	C5	O5	C1	52.7°	58.8°
O6	C6	H61	H62	119.9°	120.0°
H61	C6	O6	HO6	162.4°	60.1°
H62	C6	O6	HO6	42.5°	60.0°
O5	C1	N1	H1	123.4°	120.1°
O5	C1	N1	C7	76.0°	114.8°
O5	C1	N1	N2	101.8°	64.8°
C1	N1	C7	N2	178.1°	179.7°
C1	N1	C7	C8	178.9°	180.0°
C1	N1	C7	H7	1.1°	0.0°
C1	N1	N2	N3	179.2°	180.0°
H1	C1	N1	C7	160.5°	5.3°
H1	C1	N1	N2	21.6°	175.1°
N1	C7	C8	H7	180.0°	180.0°
C7	N1	N2	N3	1.0°	0.3°
N1	C7	C8	N3	0.4°	0.2°
N1	C7	C8	C9	179.4°	180.0°
N2	N1	C7	C8	0.8°	0.3°
N2	N1	C7	H7	179.2°	179.7°
N1	N2	N3	C8	0.7°	0.1°
C7	C8	N3	N2	0.1°	0.1°
C7	C8	N3	C9	179.8°	179.8°
C7	C8	C9	O9	155.1°	0.1°
C7	C8	C9	H9	35.1°	120.0°
C7	C8	C9	H9A	85.1°	120.0°
H7	C7	C8	N3	179.6°	179.8°
H7	C7	C8	C9	0.6°	0.0°
N2	N3	C8	C9	179.9°	179.8°
N3	C8	C9	O9	25.2°	179.8°
N3	C8	C9	H9	145.2°	59.7°
N3	C8	C9	H9A	94.7°	60.2°
C8	C9	O9	H9	120.0°	120.0°
C8	C9	O9	H9A	119.9°	119.9°
C8	C9	H9	H9A	119.9°	120.0°
C8	C9	O9	HO9	174.7°	180.0°
O9	C9	H9	H9A	119.9°	120.0°
H9	C9	O9	HO9	54.7°	60.0°
H9A	C9	O9	HO9	65.5°	60.1°

Definition date:	2009-02-05
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	3G2I