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Summary Geometry Related PDB entries

A1AYD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.44Å
N1	C2	sing	1.35Å	1.33Å
C2	S1	doub	1.71Å	1.68Å
C2	N2	sing	1.35Å	1.34Å
N2	C3	sing	1.40Å	1.42Å
C3	C4	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.37Å	Aromatic
C6	F1	sing	1.35Å	1.36Å
C6	C7	sing	1.38Å	1.37Å	Aromatic
C7	C8	doub	1.38Å	1.37Å	Aromatic
C8	F2	sing	1.35Å	1.35Å
C3	C8	sing	1.39Å	1.39Å	Aromatic
N1	H4	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
N2	H5	sing	0.97Å	1.00Å
C7	H8	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	124.2°	120.0°
C1	N1	H4	117.9°	120.0°
N1	C1	H1	109.5°	109.4°
N1	C1	H2	109.5°	109.4°
N1	C1	H3	109.5°	109.5°
N1	C2	S1	121.2°	120.0°
N1	C2	N2	109.1°	120.0°
C2	N1	H4	117.9°	120.0°
S1	C2	N2	129.6°	120.0°
C2	N2	C3	134.9°	120.0°
C2	N2	H5	112.6°	120.0°
N2	C3	C4	120.2°	120.0°
N2	C3	C8	122.6°	120.0°
C3	N2	H5	112.6°	120.0°
C3	C4	C5	120.5°	119.9°
C4	C3	C8	117.2°	119.9°
C3	C4	H6	119.7°	120.0°
C4	C5	C6	118.8°	120.1°
C5	C4	H6	119.7°	120.0°
C4	C5	H7	120.6°	119.9°
C5	C6	F1	119.1°	120.0°
C5	C6	C7	123.1°	120.1°
C6	C5	H7	120.6°	120.0°
F1	C6	C7	117.9°	119.9°
C6	C7	C8	116.6°	120.0°
C6	C7	H8	121.7°	120.0°
C7	C8	F2	118.0°	120.1°
C7	C8	C3	123.8°	119.9°
C8	C7	H8	121.7°	119.9°
F2	C8	C3	118.2°	120.1°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	H4	180.0°	179.7°
C1	N1	C2	S1	6.9°	0.3°
C1	N1	C2	N2	171.6°	179.7°
N1	C1	H1	H2	120.0°	119.9°
N1	C1	H1	H3	120.0°	120.0°
N1	C1	H2	H3	120.0°	120.0°
N1	C2	S1	N2	178.1°	180.0°
N1	C2	N2	C3	167.4°	175.7°
N1	C2	N2	H5	12.6°	4.3°
C2	N1	C1	H1	180.0°	180.0°
C2	N1	C1	H2	60.0°	60.0°
C2	N1	C1	H3	60.0°	60.0°
S1	C2	N2	C3	10.9°	4.3°
S1	C2	N1	H4	173.1°	180.0°
S1	C2	N2	H5	169.1°	175.7°
C2	N2	C3	H5	180.0°	180.0°
C2	N2	C3	C4	176.4°	47.2°
C2	N2	C3	C8	0.8°	132.2°
N2	C2	N1	H4	8.4°	0.0°
N2	C3	C4	C8	177.4°	179.4°
N2	C3	C4	C5	178.4°	180.0°
N2	C3	C8	C7	178.3°	180.0°
N2	C3	C8	F2	1.9°	0.4°
N2	C3	C4	H6	1.6°	0.3°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	0.6°	0.3°
C4	C3	C8	C7	1.0°	0.6°
C4	C3	C8	F2	179.2°	179.7°
C3	C4	C5	H7	179.4°	179.8°
C4	C3	N2	H5	3.6°	132.8°
C4	C5	C6	H7	180.0°	179.9°
C4	C5	C6	F1	179.9°	180.0°
C4	C5	C6	C7	0.0°	0.0°
C5	C4	C3	C8	1.0°	0.6°
C5	C6	F1	C7	179.9°	180.0°
C5	C6	C7	C8	0.0°	0.0°
C6	C5	C4	H6	179.4°	180.0°
C5	C6	C7	H8	180.0°	180.0°
F1	C6	C7	C8	179.9°	180.0°
F1	C6	C5	H7	0.1°	0.0°
F1	C6	C7	H8	0.0°	0.0°
C6	C7	C8	H8	180.0°	179.9°
C6	C7	C8	F2	179.7°	180.0°
C6	C7	C8	C3	0.5°	0.3°
C7	C6	C5	H7	180.0°	179.9°
C7	C8	F2	C3	179.8°	179.6°
F2	C8	C7	H8	0.2°	0.1°
C8	C3	C4	H6	179.0°	179.7°
C8	C3	N2	H5	179.2°	47.8°
C3	C8	C7	H8	179.5°	179.7°
H4	N1	C1	H1	0.0°	0.3°
H4	N1	C1	H2	120.0°	120.3°
H4	N1	C1	H3	120.0°	119.7°
H6	C4	C5	H7	0.6°	0.1°
H1	C1	H2	H3	120.0°	120.1°

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