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Summary Geometry Related PDB entries

A1IR4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	sing	1.36Å	1.40Å
C02	C08	doub	1.40Å	1.37Å	Aromatic
C02	N03	sing	1.33Å	1.32Å	Aromatic
N03	C04	doub	1.33Å	1.33Å	Aromatic
C04	S05	sing	1.76Å	1.81Å
C04	N06	sing	1.33Å	1.33Å	Aromatic
N06	N07	doub	1.29Å	1.36Å	Aromatic
N07	C08	sing	1.32Å	1.30Å	Aromatic
C08	H081	sing	1.08Å	1.08Å
O01	H011	sing	0.97Å	0.95Å
S05	H051	sing	1.41Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	C08	120.8°	120.7°
O01	C02	N03	118.5°	120.6°
C02	O01	H011	109.5°	114.0°
C08	C02	N03	120.8°	118.7°
C02	C08	N07	120.4°	119.2°
C02	C08	H081	119.8°	120.4°
C02	N03	C04	119.0°	119.3°
N03	C04	S05	119.7°	119.6°
N03	C04	N06	120.3°	120.8°
S05	C04	N06	120.0°	119.6°
C04	S05	H051	102.0°	100.0°
C04	N06	N07	121.0°	121.4°
N06	N07	C08	118.5°	120.5°
N07	C08	H081	119.8°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	C08	N03	179.9°	179.7°
O01	C02	N03	C04	179.8°	179.7°
O01	C02	C08	N07	179.9°	179.7°
O01	C02	C08	H081	0.1°	0.3°
C08	C02	N03	C04	0.1°	0.0°
C02	C08	N07	N06	0.3°	0.0°
C02	C08	N07	H081	180.0°	180.0°
C08	C02	O01	H011	179.9°	89.9°
C02	N03	C04	S05	180.0°	180.0°
C02	N03	C04	N06	0.1°	0.0°
N03	C02	C08	N07	0.0°	0.0°
N03	C02	C08	H081	180.0°	180.0°
N03	C02	O01	H011	0.0°	90.3°
N03	C04	S05	N06	179.9°	180.0°
N03	C04	N06	N07	0.2°	0.0°
N03	C04	S05	H051	0.0°	90.0°
S05	C04	N06	N07	179.7°	180.0°
C04	N06	N07	C08	0.4°	0.0°
N06	C04	S05	H051	179.9°	90.0°
N06	N07	C08	H081	179.7°	180.0°

250359

PDB entries from 2026-03-11

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