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Summary Geometry Related PDB entries

IAP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B	O1	sing	1.42Å	1.45Å
B	O2	sing	1.42Å	1.45Å
B	C1	sing	1.57Å	2.60Å
O1	HO11	sing	0.97Å	0.95Å
O2	HO21	sing	0.97Å	0.95Å
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	H21	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	H31	sing	1.08Å	1.08Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	H41	sing	1.08Å	1.08Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	N1	sing	1.40Å	2.34Å
C6	H61	sing	1.08Å	1.08Å
N1	C7	sing	1.35Å	1.35Å
N1	HN11	sing	0.97Å	1.00Å
C7	O3	doub	1.21Å	1.23Å
C7	C8	sing	1.51Å	1.52Å
C8	I	sing	2.16Å	2.12Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B	O2	109.0°	120.0°
O1	B	C1	85.4°	120.0°
B	O1	HO11	109.5°	106.9°
O2	B	C1	133.8°	120.0°
B	O2	HO21	109.5°	106.8°
B	C1	C2	32.7°	120.1°
B	C1	C6	152.2°	120.1°
C2	C1	C6	119.6°	119.8°
C1	C2	C3	120.6°	120.0°
C1	C2	H21	119.7°	119.9°
C1	C6	C5	119.3°	119.8°
C1	C6	H61	120.3°	120.1°
C3	C2	H21	119.7°	120.0°
C2	C3	C4	120.8°	120.2°
C2	C3	H31	119.6°	119.9°
C4	C3	H31	119.6°	119.9°
C3	C4	C5	117.0°	120.2°
C3	C4	H41	121.5°	119.9°
C5	C4	H41	121.5°	120.0°
C4	C5	C6	122.7°	120.0°
C4	C5	N1	31.1°	120.0°
C6	C5	N1	153.9°	120.1°
C5	C6	H61	120.4°	120.1°
C5	N1	C7	97.8°	120.0°
C5	N1	HN11	131.1°	119.9°
C7	N1	HN11	131.1°	120.0°
N1	C7	O3	128.9°	120.1°
N1	C7	C8	111.3°	120.0°
O3	C7	C8	119.7°	120.0°
C7	C8	I	112.2°	109.5°
C7	C8	H81	108.0°	109.5°
C7	C8	H82	108.6°	109.5°
I	C8	H81	108.0°	109.5°
I	C8	H82	108.5°	109.4°
H81	C8	H82	111.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B	O2	C1	102.3°	180.0°
O1	B	O2	HO21	53.6°	0.1°
O1	B	C1	C2	150.1°	0.0°
O1	B	C1	C6	150.6°	179.7°
O2	B	O1	HO11	166.1°	0.0°
O2	B	C1	C2	38.0°	180.0°
O2	B	C1	C6	38.5°	0.3°
C1	B	O1	HO11	59.0°	180.0°
C1	B	O2	HO21	48.7°	179.9°
B	C1	C2	C6	179.7°	179.8°
B	C1	C2	C3	179.6°	180.0°
B	C1	C2	H21	0.4°	0.0°
B	C1	C6	C5	2.0°	179.7°
B	C1	C6	H61	178.0°	0.2°
C1	C2	C3	H21	180.0°	180.0°
C1	C2	C3	C4	1.1°	0.0°
C1	C2	C3	H31	178.9°	180.0°
C2	C1	C6	C5	1.7°	0.6°
C2	C1	C6	H61	178.3°	180.0°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	H21	179.8°	179.7°
C1	C6	C5	C4	2.7°	0.6°
C1	C6	C5	H61	180.0°	179.5°
C1	C6	C5	N1	4.5°	179.8°
C2	C3	C4	H31	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	H41	179.9°	180.0°
H21	C2	C3	C4	178.9°	180.0°
H21	C2	C3	H31	1.1°	0.0°
C3	C4	C5	H41	180.0°	180.0°
C3	C4	C5	C6	1.7°	0.3°
C3	C4	C5	N1	179.8°	180.0°
H31	C3	C4	C5	179.8°	180.0°
H31	C3	C4	H41	0.2°	0.0°
C4	C5	C6	N1	1.8°	179.7°
C4	C5	C6	H61	177.3°	180.0°
C4	C5	N1	C7	178.3°	33.4°
C4	C5	N1	HN11	1.7°	146.7°
H41	C4	C5	C6	178.2°	179.7°
H41	C4	C5	N1	0.3°	0.0°
C6	C5	N1	C7	175.5°	146.3°
C6	C5	N1	HN11	4.5°	33.7°
N1	C5	C6	H61	175.6°	0.3°
C5	N1	C7	HN11	180.0°	179.9°
C5	N1	C7	O3	1.6°	5.4°
C5	N1	C7	C8	178.8°	174.6°
N1	C7	O3	C8	177.0°	180.0°
N1	C7	C8	I	41.1°	180.0°
N1	C7	C8	H81	77.7°	60.0°
N1	C7	C8	H82	161.1°	60.0°
HN11	N1	C7	O3	178.4°	174.5°
HN11	N1	C7	C8	1.2°	5.5°
O3	C7	C8	I	136.4°	0.0°
O3	C7	C8	H81	104.8°	120.0°
O3	C7	C8	H82	16.4°	120.0°
C7	C8	I	H81	118.8°	120.0°
C7	C8	I	H82	120.0°	120.0°
C7	C8	H81	H82	119.3°	120.0°
I	C8	H81	H82	119.2°	120.0°

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