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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
N3	C2	sing	1.36Å	1.34Å	Aromatic
N3	C3A	sing	1.38Å	1.39Å	Aromatic
N3	HN31	sing	0.97Å	1.02Å
N1	C2	doub	1.30Å	1.35Å	Aromatic
N1	C7A	sing	1.36Å	1.40Å	Aromatic
C2	H21	sing	1.08Å	1.10Å
C7A	C3A	doub	1.41Å	1.37Å	Aromatic
C7A	C7	sing	1.40Å	1.42Å	Aromatic
C3A	C4	sing	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	H41	sing	1.08Å	1.10Å
C5	C6	sing	1.39Å	1.42Å	Aromatic
C5	C8	sing	1.51Å	1.52Å
C6	C7	doub	1.37Å	1.38Å	Aromatic
C6	H61	sing	1.08Å	1.10Å
C7	H71	sing	1.08Å	1.10Å
C8	H81	sing	1.09Å	1.12Å
C8	H82	sing	1.09Å	1.12Å
C8	H83	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N3	C3A	106.4°	107.3°
C2	N3	HN31	125.3°	126.4°
N3	C2	N1	112.4°	110.1°
N3	C2	H21	123.5°	124.9°
C3A	N3	HN31	128.3°	126.3°
N3	C3A	C7A	107.8°	106.0°
N3	C3A	C4	132.6°	134.2°
C2	N1	C7A	105.3°	109.7°
N1	C2	H21	124.1°	124.9°
N1	C7A	C3A	108.0°	106.9°
N1	C7A	C7	131.3°	133.6°
C3A	C7A	C7	120.6°	119.5°
C7A	C3A	C4	119.6°	119.8°
C7A	C7	C6	120.0°	119.9°
C7A	C7	H71	121.4°	120.0°
C3A	C4	C5	120.4°	119.7°
C3A	C4	H41	120.0°	120.1°
C5	C4	H41	119.6°	120.2°
C4	C5	C6	120.6°	120.4°
C4	C5	C8	118.5°	119.8°
C6	C5	C8	121.0°	119.8°
C5	C6	C7	118.8°	120.7°
C5	C6	H61	121.9°	119.7°
C5	C8	H81	118.4°	109.5°
C5	C8	H82	108.9°	109.5°
C5	C8	H83	108.9°	109.5°
C7	C6	H61	119.3°	119.7°
C6	C7	H71	118.6°	120.1°
H81	C8	H82	109.0°	109.5°
H81	C8	H83	109.0°	109.3°
H82	C8	H83	101.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N3	C3A	HN31	180.0°	180.0°
N3	C2	N1	H21	180.0°	180.0°
N3	C2	N1	C7A	0.6°	0.0°
C2	N3	C3A	C7A	0.6°	0.0°
C2	N3	C3A	C4	178.7°	179.7°
C3A	N3	C2	N1	0.8°	0.0°
N3	C3A	C7A	N1	0.3°	0.0°
C3A	N3	C2	H21	179.2°	180.0°
N3	C3A	C7A	C4	179.4°	179.7°
N3	C3A	C7A	C7	178.2°	180.0°
N3	C3A	C4	C5	179.7°	179.8°
N3	C3A	C4	H41	0.2°	0.0°
HN31	N3	C2	N1	179.2°	179.9°
HN31	N3	C2	H21	0.8°	0.0°
HN31	N3	C3A	C7A	179.4°	180.0°
HN31	N3	C3A	C4	1.3°	0.4°
C2	N1	C7A	C3A	0.2°	0.0°
C2	N1	C7A	C7	177.5°	180.0°
C7A	N1	C2	H21	179.4°	180.0°
N1	C7A	C3A	C7	178.0°	180.0°
N1	C7A	C3A	C4	179.2°	179.8°
N1	C7A	C7	C6	179.5°	180.0°
N1	C7A	C7	H71	0.5°	0.1°
C7A	C3A	C4	C5	1.1°	0.5°
C7A	C3A	C4	H41	179.0°	179.6°
C3A	C7A	C7	C6	3.1°	0.0°
C3A	C7A	C7	H71	177.0°	180.0°
C7	C7A	C3A	C4	1.2°	0.3°
C7A	C7	C6	C5	2.7°	0.0°
C7A	C7	C6	H71	180.0°	179.9°
C7A	C7	C6	H61	177.3°	180.0°
C3A	C4	C5	H41	180.0°	179.8°
C3A	C4	C5	C6	1.4°	0.5°
C3A	C4	C5	C8	178.3°	179.8°
C4	C5	C6	C8	179.7°	179.7°
C4	C5	C6	C7	0.5°	0.3°
C4	C5	C6	H61	179.5°	179.8°
C4	C5	C8	H81	180.0°	90.3°
C4	C5	C8	H82	54.8°	29.7°
C4	C5	C8	H83	54.7°	149.8°
H41	C4	C5	C6	178.6°	179.6°
H41	C4	C5	C8	1.6°	0.1°
C5	C6	C7	H61	180.0°	180.0°
C5	C6	C7	H71	177.3°	180.0°
C6	C5	C8	H81	0.2°	90.0°
C6	C5	C8	H82	125.0°	150.0°
C6	C5	C8	H83	125.5°	29.9°
C8	C5	C6	C7	179.8°	180.0°
C8	C5	C6	H61	0.2°	0.0°
C5	C8	H81	H82	125.2°	120.1°
C5	C8	H81	H83	125.2°	120.0°
C5	C8	H82	H83	114.7°	120.1°
H61	C6	C7	H71	2.7°	0.1°
H81	C8	H82	H83	114.8°	119.8°

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