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Summary Geometry Related PDB entries

A1AYQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.51Å	1.50Å
C3	N1	doub	1.31Å	1.31Å	Aromatic
N1	N2	sing	1.29Å	1.38Å	Aromatic
N2	C4	doub	1.32Å	1.31Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C5	C6	doub	1.36Å	1.36Å	Aromatic
C6	C7	sing	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.35Å	1.37Å	Aromatic
C8	CL1	sing	1.74Å	1.73Å
C8	N3	sing	1.36Å	1.37Å	Aromatic
C3	N3	sing	1.36Å	1.36Å	Aromatic
C4	N3	sing	1.37Å	1.38Å	Aromatic
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	115.4°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C1	C2	H5	108.0°	109.4°
C1	C2	H4	108.0°	109.4°
C2	C3	N1	123.8°	126.3°
C2	C3	N3	128.5°	126.2°
C3	C2	H5	108.0°	109.5°
C3	C2	H4	108.0°	109.5°
C3	N1	N2	109.7°	110.3°
N1	C3	N3	107.8°	107.5°
N1	N2	C4	107.0°	109.5°
N2	C4	C5	131.8°	133.5°
N2	C4	N3	108.6°	106.8°
C4	C5	C6	117.6°	119.3°
C5	C4	N3	119.6°	119.7°
C4	C5	H6	121.2°	120.3°
C5	C6	C7	122.3°	119.7°
C6	C5	H6	121.2°	120.4°
C5	C6	H7	118.9°	120.1°
C6	C7	C8	119.5°	120.4°
C6	C7	H8	120.2°	119.8°
C7	C6	H7	118.9°	120.2°
C7	C8	CL1	124.3°	119.8°
C7	C8	N3	119.1°	120.5°
C8	C7	H8	120.2°	119.8°
CL1	C8	N3	116.5°	119.7°
C8	N3	C3	131.2°	133.7°
C8	N3	C4	121.8°	120.5°
C3	N3	C4	107.0°	105.9°
H3	C1	H2	109.5°	109.4°
H3	C1	H1	109.5°	109.5°
H2	C1	H1	109.5°	109.5°
H5	C2	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H5	120.9°	120.0°
C1	C2	C3	H4	120.9°	120.0°
C1	C2	C3	N1	24.3°	90.1°
C1	C2	C3	N3	154.8°	90.3°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H3	H1	120.0°	120.1°
C2	C1	H2	H1	120.0°	120.1°
C1	C2	H5	H4	117.3°	120.0°
C2	C3	N1	N3	179.2°	179.7°
C2	C3	N1	N2	178.4°	180.0°
C2	C3	N3	C8	3.2°	0.0°
C2	C3	N3	C4	178.7°	179.9°
C3	C2	C1	H3	180.0°	60.0°
C3	C2	C1	H2	60.0°	60.0°
C3	C2	C1	H1	60.0°	180.0°
C3	C2	H5	H4	117.3°	120.1°
C3	N1	N2	C4	0.8°	0.1°
N1	C3	N3	C8	177.6°	179.7°
N1	C3	N3	C4	0.5°	0.4°
N1	C3	C2	H5	145.2°	29.9°
N1	C3	C2	H4	96.5°	150.0°
N1	N2	C4	C5	178.3°	179.8°
N2	N1	C3	N3	0.8°	0.3°
N1	N2	C4	N3	0.4°	0.2°
N2	C4	C5	N3	178.6°	179.6°
N2	C4	C5	C6	178.2°	179.5°
N2	C4	N3	C8	178.3°	179.7°
N2	C4	N3	C3	0.0°	0.4°
N2	C4	C5	H6	1.8°	0.5°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	C7	0.3°	0.1°
C5	C4	N3	C8	0.6°	0.1°
C5	C4	N3	C3	178.9°	180.0°
C4	C5	C6	H7	179.7°	180.0°
C5	C6	C7	H7	180.0°	179.9°
C5	C6	C7	C8	0.8°	0.1°
C6	C5	C4	N3	0.4°	0.0°
C5	C6	C7	H8	179.2°	180.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	CL1	178.7°	180.0°
C6	C7	C8	N3	0.7°	0.0°
C7	C6	C5	H6	179.7°	179.9°
C7	C8	CL1	N3	178.1°	180.0°
C7	C8	N3	C3	178.0°	180.0°
C7	C8	N3	C4	0.0°	0.1°
C8	C7	C6	H7	179.2°	179.9°
CL1	C8	N3	C3	0.2°	0.0°
CL1	C8	N3	C4	178.2°	179.9°
CL1	C8	C7	H8	1.3°	0.1°
C8	N3	C3	C4	178.2°	179.9°
N3	C8	C7	H8	179.3°	179.9°
N3	C3	C2	H5	33.9°	149.7°
N3	C3	C2	H4	84.4°	29.7°
N3	C4	C5	H6	179.6°	180.0°
H3	C1	H2	H1	120.0°	119.9°
H3	C1	C2	H5	59.1°	60.0°
H3	C1	C2	H4	59.1°	180.0°
H2	C1	C2	H5	60.9°	180.0°
H2	C1	C2	H4	179.2°	60.0°
H1	C1	C2	H5	179.2°	60.0°
H1	C1	C2	H4	60.9°	60.0°
H6	C5	C6	H7	0.3°	0.0°
H8	C7	C6	H7	0.8°	0.1°

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