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Summary Geometry Related PDB entries

OTR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
C2	H2	sing	1.09Å	1.08Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.09Å	1.08Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C4	O4	sing	1.36Å	1.36Å
O4	HO4	sing	0.97Å	0.95Å
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C1	C7	sing	1.49Å	1.53Å
C7	C8	sing	1.54Å	1.53Å
C7	O7	sing	1.43Å	1.43Å
C7	H7	sing	1.10Å	1.10Å
O7	HO7	sing	0.97Å	0.95Å
C8	N8	sing	1.45Å	1.47Å
C8	H81	sing	1.10Å	1.10Å
C8	H82	sing	1.10Å	1.10Å
N8	HN81	sing	1.00Å	1.00Å
N8	HN82	sing	1.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	120.2°	120.0°
C3	C2	H2	119.9°	119.5°
C2	C3	C4	119.9°	120.0°
C2	C3	H3	120.1°	119.6°
C1	C2	H2	119.9°	120.6°
C2	C1	C6	119.7°	120.0°
C2	C1	C7	118.1°	120.0°
C4	C3	H3	120.1°	120.3°
C3	C4	C5	120.2°	120.0°
C3	C4	O4	119.5°	120.0°
C5	C4	O4	120.3°	120.0°
C4	C5	C6	119.8°	120.0°
C4	C5	H5	120.1°	120.3°
C4	O4	HO4	109.5°	110.3°
C6	C5	H5	120.1°	119.7°
C5	C6	C1	120.2°	120.0°
C5	C6	H6	119.9°	119.5°
C1	C6	H6	119.9°	120.5°
C6	C1	C7	122.2°	120.0°
C1	C7	C8	112.6°	112.5°
C1	C7	O7	109.0°	109.2°
C1	C7	H7	107.5°	110.7°
C8	C7	O7	109.2°	109.0°
C8	C7	H7	107.4°	109.3°
C7	C8	N8	109.0°	110.5°
C7	C8	H81	109.6°	110.4°
C7	C8	H82	109.7°	110.9°
O7	C7	H7	111.1°	105.9°
C7	O7	HO7	109.5°	106.0°
N8	C8	H81	109.6°	108.5°
N8	C8	H82	109.7°	108.4°
C8	N8	HN81	109.5°	118.8°
C8	N8	HN82	109.5°	118.8°
H81	C8	H82	109.1°	108.0°
HN81	N8	HN82	109.5°	121.0°

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	C5	0.2°	0.0°
C2	C3	C4	O4	178.7°	179.9°
C3	C2	C1	C6	0.2°	0.0°
C3	C2	C1	C7	178.8°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.9°	179.9°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	C7	179.0°	180.0°
C2	C1	C6	H6	179.9°	179.9°
C2	C1	C7	C8	170.5°	57.4°
C2	C1	C7	O7	68.1°	63.8°
C2	C1	C7	H7	52.4°	180.0°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C3	H3	0.1°	0.0°
H2	C2	C1	C6	179.7°	180.0°
H2	C2	C1	C7	1.2°	0.0°
C3	C4	C5	O4	178.8°	179.9°
C3	C4	O4	HO4	150.6°	167.7°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	H5	179.7°	180.0°
H3	C3	C4	C5	179.8°	179.9°
H3	C3	C4	O4	1.4°	0.0°
C5	C4	O4	HO4	30.5°	12.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C1	0.1°	0.0°
C4	C5	C6	H6	179.9°	179.9°
O4	C4	C5	C6	178.6°	179.9°
O4	C4	C5	H5	1.4°	0.1°
C5	C6	C1	H6	180.0°	180.0°
C5	C6	C1	C7	178.9°	180.0°
H5	C5	C6	C1	179.9°	180.0°
H5	C5	C6	H6	0.1°	0.0°
C6	C1	C7	C8	10.4°	122.6°
C6	C1	C7	O7	110.9°	116.2°
C6	C1	C7	H7	128.5°	0.0°
H6	C6	C1	C7	1.1°	0.1°
C1	C7	C8	O7	121.3°	121.2°
C1	C7	C8	H7	118.2°	123.4°
C1	C7	O7	H7	118.4°	119.2°
C1	C7	O7	HO7	74.8°	152.7°
C1	C7	C8	N8	178.7°	180.0°
C1	C7	C8	H81	61.3°	60.0°
C1	C7	C8	H82	58.5°	59.7°
C8	C7	O7	H7	118.2°	117.5°
C8	C7	O7	HO7	161.8°	84.1°
C7	C8	N8	H81	120.0°	121.1°
C7	C8	N8	H82	120.2°	121.8°
C7	C8	H81	H82	120.2°	121.4°
C7	C8	N8	HN81	22.5°	147.5°
C7	C8	N8	HN82	142.5°	45.8°
O7	C7	C8	N8	60.1°	58.7°
O7	C7	C8	H81	59.9°	178.8°
O7	C7	C8	H82	179.8°	61.6°
H7	C7	O7	HO7	43.6°	33.4°
H7	C7	C8	N8	60.5°	56.6°
H7	C7	C8	H81	179.5°	63.4°
H7	C7	C8	H82	59.7°	177.0°
N8	C8	H81	H82	120.2°	117.4°
C8	N8	HN81	HN82	120.0°	166.3°
H81	C8	N8	HN81	97.5°	26.4°
H81	C8	N8	HN82	22.5°	167.0°
H82	C8	N8	HN81	142.7°	90.7°
H82	C8	N8	HN82	97.3°	76.0°

246704

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