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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.48Å	1.34Å
C1	C2	doub	1.36Å	1.24Å	Aromatic
C1	C9	sing	1.40Å	1.32Å	Aromatic
N1	O1	sing	1.22Å	0.98Å
N1	O2	doub	1.22Å	0.89Å
C2	C3	sing	1.39Å	1.36Å	Aromatic
N2	C5	doub	1.34Å	1.29Å	Aromatic
N2	C6	sing	1.31Å	1.29Å	Aromatic
C3	C4	doub	1.37Å	1.29Å	Aromatic
O3	C4	sing	1.36Å	1.33Å
C4	C5	sing	1.41Å	1.32Å	Aromatic
C5	C9	sing	1.42Å	1.32Å	Aromatic
C6	C7	doub	1.39Å	1.34Å	Aromatic
C7	C8	sing	1.37Å	1.24Å	Aromatic
C8	C9	doub	1.41Å	1.33Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
O3	HO3	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	117.7°	120.2°
N1	C1	C9	120.7°	120.1°
C1	N1	O1	120.6°	120.0°
C1	N1	O2	115.6°	120.0°
C2	C1	C9	121.3°	119.7°
C1	C2	C3	120.6°	121.0°
C1	C2	H2	119.7°	119.5°
C1	C9	C5	119.1°	119.7°
C1	C9	C8	121.5°	121.4°
O1	N1	O2	123.7°	120.0°
C2	C3	C4	119.5°	121.0°
C3	C2	H2	119.7°	119.6°
C2	C3	H3	120.3°	119.5°
C5	N2	C6	116.9°	121.3°
N2	C5	C4	117.8°	121.1°
N2	C5	C9	121.5°	119.9°
N2	C6	C7	122.6°	121.8°
N2	C6	H6	118.7°	119.1°
C3	C4	O3	121.0°	120.2°
C3	C4	C5	118.9°	119.6°
C4	C3	H3	120.2°	119.5°
O3	C4	C5	120.1°	120.2°
C4	O3	HO3	109.5°	114.1°
C4	C5	C9	120.7°	119.0°
C5	C9	C8	119.4°	119.0°
C6	C7	C8	119.7°	119.9°
C7	C6	H6	118.7°	119.1°
C6	C7	H7	120.2°	120.1°
C7	C8	C9	119.9°	118.2°
C8	C7	H7	120.1°	120.0°
C7	C8	H8	120.0°	120.9°
C9	C8	H8	120.1°	120.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	C9	173.4°	179.7°
C1	N1	O1	O2	178.7°	180.0°
N1	C1	C2	C3	172.2°	180.0°
N1	C1	C9	C5	171.7°	179.7°
N1	C1	C9	C8	8.4°	0.1°
N1	C1	C2	H2	7.8°	0.0°
C2	C1	N1	O1	120.2°	37.7°
C2	C1	N1	O2	61.0°	142.3°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C2	C1	C9	C5	1.5°	0.6°
C2	C1	C9	C8	178.4°	179.8°
C1	C2	C3	H3	179.8°	180.0°
C9	C1	N1	O1	53.2°	142.7°
C9	C1	N1	O2	125.6°	37.3°
C9	C1	C2	C3	1.2°	0.4°
C1	C9	C5	N2	179.1°	179.7°
C1	C9	C5	C4	0.8°	0.6°
C1	C9	C5	C8	179.9°	179.6°
C1	C9	C8	C7	179.8°	179.2°
C9	C1	C2	H2	178.8°	179.7°
C1	C9	C8	H8	0.2°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	O3	178.8°	179.9°
C2	C3	C4	C5	0.5°	0.0°
N2	C5	C4	C3	179.9°	180.0°
N2	C5	C4	O3	0.8°	0.1°
N2	C5	C4	C9	179.8°	179.8°
C5	N2	C6	C7	0.2°	0.1°
N2	C5	C9	C8	1.1°	0.1°
C5	N2	C6	H6	179.8°	180.0°
C6	N2	C5	C4	179.4°	180.0°
C6	N2	C5	C9	0.8°	0.2°
N2	C6	C7	H6	180.0°	180.0°
N2	C6	C7	C8	0.9°	0.6°
N2	C6	C7	H7	179.1°	179.9°
C3	C4	O3	C5	179.3°	179.9°
C3	C4	C5	C9	0.2°	0.3°
C4	C3	C2	H2	179.8°	180.0°
C3	C4	O3	HO3	180.0°	90.0°
O3	C4	C5	C9	179.1°	179.7°
O3	C4	C3	H3	1.2°	0.0°
C4	C5	C9	C8	179.1°	179.8°
C5	C4	C3	H3	179.5°	180.0°
C5	C4	O3	HO3	0.7°	89.9°
C5	C9	C8	C7	0.3°	0.4°
C5	C9	C8	H8	179.7°	179.7°
C6	C7	C8	H7	180.0°	179.6°
C6	C7	C8	C9	0.6°	0.7°
C6	C7	C8	H8	179.4°	180.0°
C7	C8	C9	H8	180.0°	179.3°
C8	C7	C6	H6	179.1°	179.5°
C9	C8	C7	H7	179.4°	179.7°
H2	C2	C3	H3	0.2°	0.0°
H6	C6	C7	H7	0.9°	0.1°
H7	C7	C8	H8	0.6°	0.4°

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