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Summary Geometry Related PDB entries

KIB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.36Å	1.32Å
O1	HO1	sing	0.97Å	0.95Å
C6	C1	doub	1.39Å	1.51Å	Aromatic
C1	C2	sing	1.39Å	1.48Å	Aromatic
O3	C6	sing	1.36Å	1.36Å
C5	C6	sing	1.39Å	1.41Å	Aromatic
O3	C7	sing	1.43Å	1.44Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C5	C4	doub	1.39Å	1.45Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C3	C2	doub	1.39Å	1.40Å	Aromatic
C2	O4	sing	1.36Å	1.42Å
O4	C8	sing	1.43Å	1.44Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
C4	C3	sing	1.39Å	1.43Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	O2	sing	1.36Å	1.30Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	109.5°	114.0°
O1	C1	C6	122.8°	120.1°
O1	C1	C2	118.3°	120.0°
C6	C1	C2	118.9°	119.9°
C1	C6	O3	115.3°	120.0°
C1	C6	C5	122.7°	120.0°
C1	C2	C3	116.1°	119.9°
C1	C2	O4	118.1°	120.1°
O3	C6	C5	122.0°	120.0°
C6	O3	C7	121.1°	117.0°
C6	C5	C4	115.9°	120.1°
C6	C5	H5	122.0°	120.0°
O3	C7	H7	109.5°	109.5°
O3	C7	H7A	109.5°	109.5°
O3	C7	H7B	109.4°	109.5°
H7	C7	H7A	109.4°	109.5°
H7	C7	H7B	109.5°	109.4°
H7A	C7	H7B	109.5°	109.5°
C4	C5	H5	122.1°	120.0°
C5	C4	C3	122.2°	120.0°
C5	C4	O2	121.2°	120.0°
C3	C2	O4	125.8°	120.0°
C2	C3	C4	124.1°	120.1°
C2	C3	H3	117.9°	120.0°
C2	O4	C8	118.6°	117.0°
O4	C8	H8	109.5°	109.5°
O4	C8	H8A	109.4°	109.4°
O4	C8	H8B	109.4°	109.4°
H8	C8	H8A	109.5°	109.4°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.5°	109.5°
C4	C3	H3	118.0°	120.0°
C3	C4	O2	116.6°	120.0°
C4	O2	HO2	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C6	C2	177.9°	179.7°
O1	C1	C6	O3	1.2°	0.0°
O1	C1	C6	C5	178.9°	180.0°
O1	C1	C2	C3	179.0°	180.0°
O1	C1	C2	O4	1.7°	0.1°
HO1	O1	C1	C6	0.5°	89.7°
HO1	O1	C1	C2	178.4°	89.9°
C1	C6	O3	C5	179.9°	179.9°
C1	C6	O3	C7	9.3°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H5	179.9°	180.0°
C6	C1	C2	C3	1.0°	0.3°
C6	C1	C2	O4	179.7°	179.8°
C2	C1	C6	O3	179.2°	179.7°
C2	C1	C6	C5	1.0°	0.3°
C1	C2	C3	O4	179.2°	179.9°
C1	C2	O4	C8	178.3°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H3	179.7°	180.0°
C6	O3	C7	H7	175.3°	180.0°
C6	O3	C7	H7A	64.7°	60.0°
C6	O3	C7	H7B	55.3°	60.0°
O3	C6	C5	C4	180.0°	180.0°
O3	C6	C5	H5	0.0°	0.1°
C5	C6	O3	C7	170.5°	0.0°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C3	0.7°	0.3°
C6	C5	C4	O2	178.3°	180.0°
O3	C7	H7	H7A	120.0°	120.0°
O3	C7	H7	H7B	120.0°	120.0°
O3	C7	H7A	H7B	120.0°	120.0°
H7	C7	H7A	H7B	120.0°	120.0°
C5	C4	C3	C2	0.6°	0.3°
C5	C4	C3	O2	179.0°	179.7°
C5	C4	C3	H3	179.4°	179.7°
C5	C4	O2	HO2	179.1°	90.0°
H5	C5	C4	C3	179.3°	179.7°
H5	C5	C4	O2	1.7°	0.0°
C3	C2	O4	C8	2.6°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	O2	178.4°	180.0°
C2	O4	C8	H8	178.1°	180.0°
C2	O4	C8	H8A	58.1°	60.0°
C2	O4	C8	H8B	61.9°	60.0°
O4	C2	C3	C4	179.5°	180.0°
O4	C2	C3	H3	0.5°	0.1°
O4	C8	H8	H8A	120.0°	120.0°
O4	C8	H8	H8B	120.0°	120.0°
O4	C8	H8A	H8B	120.0°	120.0°
H8	C8	H8A	H8B	120.0°	120.0°
C3	C4	O2	HO2	0.0°	89.7°
H3	C3	C4	O2	1.6°	0.0°

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