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Summary Geometry Related PDB entries

OTS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	C1	sing	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	O4	sing	1.36Å	1.35Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
O4	HO4	sing	0.97Å	0.95Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C1	C7	sing	1.51Å	1.57Å
C7	O7	sing	1.43Å	1.44Å
C7	C8	sing	1.53Å	1.51Å
C7	H7	sing	1.09Å	1.11Å
O7	HO7	sing	0.97Å	0.95Å
C8	N8	sing	1.47Å	1.48Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å
N8	HN81	sing	1.01Å	1.02Å
N8	HN82	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	119.8°	120.0°
C3	C2	H2	120.4°	120.0°
C2	C3	C4	120.4°	120.0°
C2	C3	H3	120.1°	120.0°
C1	C2	H2	119.8°	120.0°
C2	C1	C6	118.6°	120.2°
C2	C1	C7	122.8°	119.9°
C4	C3	H3	119.4°	120.0°
C3	C4	O4	121.0°	120.1°
C3	C4	C5	119.8°	119.9°
O4	C4	C5	119.2°	120.1°
C4	O4	HO4	121.0°	106.8°
C4	C5	C6	119.4°	120.0°
C4	C5	H5	119.9°	120.0°
C6	C5	H5	120.7°	120.0°
C5	C6	C1	122.0°	120.0°
C5	C6	H6	119.2°	120.0°
C1	C6	H6	118.9°	120.0°
C6	C1	C7	118.7°	119.9°
C1	C7	O7	110.4°	109.5°
C1	C7	C8	111.1°	109.5°
C1	C7	H7	106.5°	109.5°
O7	C7	C8	105.7°	109.5°
O7	C7	H7	112.0°	109.5°
C7	O7	HO7	110.4°	106.8°
C8	C7	H7	111.2°	109.5°
C7	C8	N8	108.4°	109.5°
C7	C8	H81	112.6°	109.5°
C7	C8	H82	112.6°	109.5°
N8	C8	H81	112.6°	109.5°
N8	C8	H82	112.6°	109.5°
C8	N8	HN81	112.6°	106.7°
C8	N8	HN82	108.4°	106.8°
H81	C8	H82	97.8°	109.4°
HN81	N8	HN82	112.6°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	H2	180.0°	180.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	O4	179.8°	180.0°
C2	C3	C4	C5	0.5°	0.1°
C3	C2	C1	C6	0.5°	0.3°
C3	C2	C1	C7	179.8°	180.0°
C1	C2	C3	C4	0.1°	0.1°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	C5	0.7°	0.6°
C2	C1	C6	C7	179.4°	179.7°
C2	C1	C6	H6	179.3°	179.9°
C2	C1	C7	O7	84.2°	150.0°
C2	C1	C7	C8	32.8°	90.0°
C2	C1	C7	H7	154.1°	30.0°
H2	C2	C3	C4	179.9°	179.9°
H2	C2	C3	H3	0.1°	0.0°
H2	C2	C1	C6	179.5°	179.7°
H2	C2	C1	C7	0.2°	0.0°
C3	C4	O4	C5	179.3°	180.0°
C3	C4	O4	HO4	180.0°	90.0°
C3	C4	C5	C6	0.3°	0.3°
C3	C4	C5	H5	179.8°	180.0°
H3	C3	C4	O4	0.2°	0.0°
H3	C3	C4	C5	179.5°	180.0°
O4	C4	C5	C6	179.6°	179.7°
O4	C4	C5	H5	0.4°	0.0°
C5	C4	O4	HO4	0.7°	90.1°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	C1	0.3°	0.6°
C4	C5	C6	H6	179.7°	179.9°
C5	C6	C1	H6	180.0°	179.5°
C5	C6	C1	C7	180.0°	179.7°
H5	C5	C6	C1	179.7°	179.7°
H5	C5	C6	H6	0.4°	0.2°
C6	C1	C7	O7	96.5°	29.7°
C6	C1	C7	C8	146.5°	90.3°
C6	C1	C7	H7	25.3°	149.7°
H6	C6	C1	C7	0.1°	0.2°
C1	C7	O7	C8	120.3°	120.0°
C1	C7	O7	H7	118.5°	120.0°
C1	C7	C8	H7	118.5°	120.0°
C1	C7	O7	HO7	180.0°	60.0°
C1	C7	C8	N8	98.7°	180.0°
C1	C7	C8	H81	136.1°	59.9°
C1	C7	C8	H82	26.6°	60.0°
O7	C7	C8	H7	121.7°	120.0°
O7	C7	C8	N8	141.5°	60.0°
O7	C7	C8	H81	16.3°	60.0°
O7	C7	C8	H82	93.2°	180.0°
C8	C7	O7	HO7	59.7°	59.9°
C7	C8	N8	H81	125.3°	120.0°
C7	C8	N8	H82	125.3°	120.0°
C7	C8	H81	H82	118.6°	120.0°
C7	C8	N8	HN81	54.7°	179.9°
C7	C8	N8	HN82	180.0°	66.2°
H7	C7	O7	HO7	61.5°	180.0°
H7	C7	C8	N8	19.8°	60.0°
H7	C7	C8	H81	105.4°	180.0°
H7	C7	C8	H82	145.1°	60.0°
N8	C8	H81	H82	118.5°	120.0°
C8	N8	HN81	HN82	123.0°	113.8°
H81	C8	N8	HN81	180.0°	60.0°
H81	C8	N8	HN82	54.7°	53.8°
H82	C8	N8	HN81	70.6°	59.9°
H82	C8	N8	HN82	54.8°	173.7°

220472

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