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Summary Geometry PCM/PTM Related PDB entries

A1IIO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N1	doub	1.32Å	1.34Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
N1	C2	sing	1.32Å	1.34Å	Aromatic
C4	N2	doub	1.32Å	1.34Å	Aromatic
C2	C1	doub	1.40Å	1.38Å	Aromatic
N2	C1	sing	1.33Å	1.33Å	Aromatic
C1	C5	sing	1.43Å	1.45Å
C5	N3	trip	1.14Å	1.15Å
C4	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	CL1	sing	1.74Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C3	C4	121.7°	120.2°
C3	N1	C2	116.5°	120.1°
N1	C3	CL1	126.7°	119.9°
C3	C4	N2	121.5°	120.2°
C3	C4	H1	119.3°	119.9°
C4	C3	CL1	111.5°	119.9°
N1	C2	C1	121.9°	119.9°
N1	C2	H2	119.0°	120.0°
C4	N2	C1	117.2°	119.9°
N2	C4	H1	119.3°	119.9°
C2	C1	N2	121.2°	119.8°
C2	C1	C5	123.1°	120.1°
C1	C2	H2	119.1°	120.1°
N2	C1	C5	115.7°	120.1°
C1	C5	N3	178.1°	180.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C3	C4	CL1	175.2°	180.0°
N1	C3	C4	N2	0.9°	0.0°
C3	N1	C2	C1	1.2°	0.0°
N1	C3	C4	H1	179.1°	179.9°
C3	N1	C2	H2	178.8°	180.0°
C4	C3	N1	C2	1.0°	0.0°
C3	C4	N2	H1	180.0°	179.9°
C3	C4	N2	C1	0.9°	0.0°
N1	C2	C1	H2	180.0°	180.0°
N1	C2	C1	N2	1.3°	0.0°
N1	C2	C1	C5	179.7°	180.0°
C2	N1	C3	CL1	173.4°	180.0°
C4	N2	C1	C2	1.1°	0.0°
C4	N2	C1	C5	179.6°	180.0°
N2	C4	C3	CL1	174.3°	180.0°
C2	C1	N2	C5	178.5°	180.0°
C2	C1	C5	N3	87.6°	0.0°
N2	C1	C5	N3	94.0°	180.0°
C1	N2	C4	H1	179.1°	179.9°
N2	C1	C2	H2	178.6°	180.0°
C5	C1	C2	H2	0.3°	0.0°
H1	C4	C3	CL1	5.7°	0.1°

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PDB entries from 2026-04-08

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