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Summary Geometry Related PDB entries

ES3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR01	C02	sing	1.89Å	1.93Å
C02	C03	doub	1.35Å	1.39Å	Aromatic
C02	N06	sing	1.34Å	1.34Å	Aromatic
C03	N04	sing	1.37Å	1.34Å	Aromatic
N04	C05	sing	1.35Å	1.37Å	Aromatic
C05	N06	doub	1.30Å	1.37Å	Aromatic
C03	H03	sing	1.08Å	1.08Å
N04	HN04	sing	0.97Å	1.00Å
C05	H05	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR01	C02	C03	125.3°	126.0°
BR01	C02	N06	125.8°	126.0°
C03	C02	N06	108.9°	108.0°
C02	C03	N04	107.5°	106.8°
C02	C03	H03	126.2°	126.6°
C02	N06	C05	107.2°	109.3°
C03	N04	C05	108.0°	107.2°
N04	C03	H03	126.2°	126.6°
C03	N04	HN04	126.0°	126.4°
N04	C05	N06	108.5°	108.7°
C05	N04	HN04	126.0°	126.4°
N04	C05	H05	125.8°	125.7°
N06	C05	H05	125.7°	125.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR01	C02	C03	N06	179.4°	179.7°
BR01	C02	C03	N04	179.6°	180.0°
BR01	C02	N06	C05	179.7°	179.9°
BR01	C02	C03	H03	0.4°	0.1°
C02	C03	N04	H03	180.0°	179.9°
C02	C03	N04	C05	0.0°	0.0°
C03	C02	N06	C05	0.3°	0.4°
C02	C03	N04	HN04	180.0°	179.9°
N06	C02	C03	N04	0.2°	0.3°
C02	N06	C05	N04	0.3°	0.4°
N06	C02	C03	H03	179.8°	179.8°
C02	N06	C05	H05	179.7°	179.8°
C03	N04	C05	HN04	180.0°	180.0°
C03	N04	C05	N06	0.2°	0.2°
C03	N04	C05	H05	179.8°	179.9°
N04	C05	N06	H05	180.0°	179.8°
C05	N04	C03	H03	180.0°	180.0°
N06	C05	N04	HN04	179.8°	179.8°
H03	C03	N04	HN04	0.0°	0.0°
HN04	N04	C05	H05	0.2°	0.0°

221371

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