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Summary Geometry Related PDB entries

A1IBU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	1.41Å
C1	C2	sing	1.53Å	1.55Å
C1	C6	sing	1.51Å	1.50Å
C2	C3	sing	1.53Å	1.52Å
C2	O3	sing	1.43Å	1.44Å
C3	O2	sing	1.43Å	1.39Å
O3	C4	sing	1.35Å	1.43Å
C4	C5	doub	1.35Å	1.31Å
C5	O4	sing	1.36Å	1.39Å
C5	C6	sing	1.41Å	1.50Å
C6	O5	doub	1.21Å	1.20Å
C4	H7	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
O1	H1	sing	0.97Å	0.95Å
O2	H6	sing	0.97Å	0.95Å
O4	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	110.3°	109.7°
O1	C1	C6	108.2°	109.5°
O1	C1	H2	110.4°	109.7°
C1	O1	H1	109.5°	114.1°
C2	C1	C6	110.5°	108.4°
C1	C2	C3	104.5°	109.6°
C1	C2	O3	113.2°	108.4°
C2	C1	H2	108.4°	109.7°
C1	C2	H3	107.8°	109.6°
C1	C6	C5	118.6°	119.2°
C1	C6	O5	120.7°	120.4°
C6	C1	H2	109.1°	109.9°
C3	C2	O3	113.6°	109.6°
C2	C3	O2	114.1°	109.5°
C3	C2	H3	108.2°	109.6°
C2	C3	H4	108.3°	109.5°
C2	C3	H5	108.3°	109.4°
C2	O3	C4	111.3°	116.8°
O3	C2	H3	109.3°	110.0°
O2	C3	H4	108.3°	109.5°
O2	C3	H5	108.3°	109.5°
C3	O2	H6	109.5°	114.0°
O3	C4	C5	117.2°	120.8°
O3	C4	H7	121.4°	119.6°
C4	C5	O4	119.6°	119.8°
C4	C5	C6	117.2°	120.4°
C5	C4	H7	121.4°	119.6°
O4	C5	C6	115.1°	119.8°
C5	O4	H8	109.5°	114.0°
C5	C6	O5	120.7°	120.4°
H4	C3	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C6	119.6°	119.5°
O1	C1	C2	H2	120.9°	120.5°
O1	C1	C6	H2	120.1°	120.5°
O1	C1	C2	C3	75.9°	68.9°
O1	C1	C2	O3	160.0°	171.5°
O1	C1	C6	C5	146.0°	146.5°
O1	C1	C6	O5	31.9°	33.5°
O1	C1	C2	H3	39.0°	51.5°
C2	C1	C6	H2	119.1°	119.9°
C1	C2	C3	O3	123.8°	118.9°
C1	C2	C3	H3	114.7°	120.3°
C1	C2	O3	H3	120.2°	119.8°
C1	C2	C3	O2	73.5°	175.0°
C1	C2	O3	C4	55.8°	56.6°
C2	C1	C6	C5	25.2°	26.9°
C2	C1	C6	O5	152.7°	153.1°
C1	C2	C3	H4	165.8°	55.0°
C1	C2	C3	H5	47.2°	65.0°
C2	C1	O1	H1	134.4°	180.0°
C6	C1	C2	C3	164.5°	171.6°
C6	C1	C2	O3	40.4°	52.0°
C1	C6	C5	C4	26.9°	0.6°
C1	C6	C5	O4	175.7°	179.4°
C1	C6	C5	O5	177.9°	180.0°
C6	C1	C2	H3	80.6°	68.1°
C6	C1	O1	H1	13.4°	61.2°
C3	C2	O3	H3	120.9°	120.5°
C2	C3	O2	H4	120.7°	120.0°
C2	C3	O2	H5	120.7°	120.0°
C3	C2	O3	C4	174.7°	176.3°
C3	C2	C1	H2	45.0°	51.6°
C2	C3	H4	H5	117.9°	120.0°
C2	C3	O2	H6	180.0°	180.0°
O3	C2	C3	O2	50.3°	66.1°
C2	O3	C4	C5	58.2°	30.4°
C2	O3	C4	H7	121.9°	149.8°
O3	C2	C1	H2	79.0°	68.0°
O3	C2	C3	H4	70.4°	173.9°
O3	C2	C3	H5	171.0°	53.9°
O2	C3	C2	H3	171.9°	54.7°
O2	C3	H4	H5	117.9°	120.0°
O3	C4	C5	H7	180.0°	179.8°
O3	C4	C5	O4	170.4°	179.7°
O3	C4	C5	C6	42.3°	0.4°
C4	O3	C2	H3	64.4°	63.2°
C4	C5	O4	C6	148.0°	180.0°
C4	C5	C6	O5	151.0°	179.4°
C4	C5	O4	H8	148.9°	0.0°
O4	C5	C6	O5	2.2°	0.6°
O4	C5	C4	H7	9.6°	0.1°
C6	C5	C4	H7	137.7°	179.8°
C5	C6	C1	H2	93.9°	93.0°
C6	C5	O4	H8	0.9°	179.9°
O5	C6	C1	H2	88.2°	87.0°
H2	C1	C2	H3	160.0°	172.0°
H2	C1	O1	H1	105.9°	59.5°
H3	C2	C3	H4	51.2°	65.3°
H3	C2	C3	H5	67.4°	174.7°
H4	C3	O2	H6	59.3°	60.0°
H5	C3	O2	H6	59.3°	60.0°

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