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Summary Geometry Related PDB entries

344

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	C9	doub	1.30Å	1.35Å	Aromatic
N4	C6	sing	1.36Å	1.34Å	Aromatic
C9	N5	sing	1.36Å	1.36Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
N5	C1	sing	1.38Å	1.34Å	Aromatic
N5	HN5	sing	0.97Å	1.00Å
C1	C2	sing	1.38Å	1.42Å	Aromatic
C1	C6	doub	1.41Å	1.41Å	Aromatic
C2	C3	doub	1.39Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	N3	sing	1.36Å	1.37Å	Aromatic
C3	C4	sing	1.42Å	1.44Å	Aromatic
N3	C8	doub	1.31Å	1.29Å	Aromatic
C8	N2	sing	1.37Å	1.30Å
C8	N1	sing	1.37Å	1.33Å	Aromatic
N2	HN21	sing	0.97Å	1.00Å
N2	HN22	sing	0.97Å	1.00Å
N1	C7	sing	1.35Å	1.34Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C7	O1	doub	1.22Å	1.22Å
C7	C4	sing	1.47Å	1.53Å	Aromatic
C4	C5	doub	1.39Å	1.43Å	Aromatic
C5	C6	sing	1.39Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	N4	C6	107.4°	109.7°
N4	C9	N5	108.1°	110.3°
N4	C9	H9	125.9°	124.9°
N4	C6	C1	109.4°	106.9°
N4	C6	C5	128.0°	133.1°
N5	C9	H9	125.9°	124.9°
C9	N5	C1	110.2°	107.3°
C9	N5	HN5	124.9°	126.4°
C1	N5	HN5	124.9°	126.3°
N5	C1	C2	132.8°	133.5°
N5	C1	C6	104.9°	105.9°
C2	C1	C6	122.3°	120.6°
C1	C2	C3	116.4°	119.7°
C1	C2	H2	121.8°	120.2°
C1	C6	C5	122.6°	120.0°
C3	C2	H2	121.8°	120.1°
C2	C3	N3	120.2°	121.2°
C2	C3	C4	121.0°	119.8°
N3	C3	C4	118.8°	119.0°
C3	N3	C8	123.5°	121.6°
C3	C4	C7	114.7°	118.1°
C3	C4	C5	122.1°	120.4°
N3	C8	N2	121.4°	118.5°
N3	C8	N1	122.4°	123.1°
N2	C8	N1	116.3°	118.4°
C8	N2	HN21	124.0°	120.0°
C8	N2	HN22	111.9°	120.0°
C8	N1	C7	122.5°	120.6°
C8	N1	HN1	118.7°	119.7°
HN21	N2	HN22	124.1°	120.0°
C7	N1	HN1	118.8°	119.7°
N1	C7	O1	122.3°	121.2°
N1	C7	C4	118.1°	117.6°
O1	C7	C4	119.6°	121.2°
C7	C4	C5	123.3°	121.5°
C4	C5	C6	115.6°	119.5°
C4	C5	H5	122.2°	120.3°
C6	C5	H5	122.2°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C9	N5	H9	180.0°	180.0°
N4	C9	N5	C1	0.2°	0.1°
N4	C9	N5	HN5	179.8°	180.0°
C9	N4	C6	C1	0.2°	0.0°
C9	N4	C6	C5	179.7°	180.0°
C6	N4	C9	N5	0.0°	0.0°
C6	N4	C9	H9	180.0°	180.0°
N4	C6	C1	N5	0.3°	0.0°
N4	C6	C1	C2	180.0°	180.0°
N4	C6	C1	C5	179.5°	180.0°
N4	C6	C5	C4	179.5°	180.0°
N4	C6	C5	H5	0.5°	0.1°
C9	N5	C1	HN5	180.0°	179.9°
C9	N5	C1	C2	179.9°	180.0°
C9	N5	C1	C6	0.3°	0.1°
H9	C9	N5	C1	179.8°	180.0°
H9	C9	N5	HN5	0.2°	0.1°
N5	C1	C2	C6	179.6°	179.9°
N5	C1	C2	C3	179.8°	180.0°
N5	C1	C2	H2	0.2°	0.1°
N5	C1	C6	C5	179.8°	180.0°
HN5	N5	C1	C2	0.0°	0.1°
HN5	N5	C1	C6	179.7°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	N3	179.3°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C6	C5	0.5°	0.0°
C6	C1	C2	C3	0.6°	0.0°
C6	C1	C2	H2	179.4°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H5	179.9°	179.9°
C2	C3	N3	C4	179.7°	180.0°
C2	C3	N3	C8	179.7°	180.0°
C2	C3	C4	C7	179.9°	180.0°
C2	C3	C4	C5	0.0°	0.0°
H2	C2	C3	N3	0.7°	0.0°
H2	C2	C3	C4	179.6°	180.0°
C3	N3	C8	N2	179.5°	180.0°
C3	N3	C8	N1	0.1°	0.3°
N3	C3	C4	C7	0.2°	0.0°
N3	C3	C4	C5	179.7°	180.0°
C4	C3	N3	C8	0.0°	0.0°
C3	C4	C7	N1	0.4°	0.2°
C3	C4	C7	O1	180.0°	179.9°
C3	C4	C7	C5	179.8°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.8°	179.9°
N3	C8	N2	N1	179.6°	179.7°
N3	C8	N2	HN21	0.0°	0.0°
N3	C8	N2	HN22	180.0°	179.7°
N3	C8	N1	C7	0.1°	0.5°
N3	C8	N1	HN1	179.9°	180.0°
C8	N2	HN21	HN22	180.0°	179.7°
N2	C8	N1	C7	179.7°	179.8°
N2	C8	N1	HN1	0.3°	0.3°
N1	C8	N2	HN21	179.6°	179.7°
N1	C8	N2	HN22	0.4°	0.6°
C8	N1	C7	HN1	180.0°	179.5°
C8	N1	C7	O1	180.0°	179.8°
C8	N1	C7	C4	0.3°	0.5°
N1	C7	O1	C4	179.6°	179.7°
N1	C7	C4	C5	179.5°	179.7°
HN1	N1	C7	O1	0.0°	0.3°
HN1	N1	C7	C4	179.6°	180.0°
O1	C7	C4	C5	0.2°	0.0°
C7	C4	C5	C6	179.7°	180.0°
C7	C4	C5	H5	0.3°	0.1°
C4	C5	C6	H5	180.0°	179.9°

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