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Summary Geometry Related PDB entries

PBV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C8	doub	1.38Å	1.40Å	Aromatic
C5	C2	sing	1.39Å	1.40Å	Aromatic
C8	C6	sing	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C6	N9	sing	1.39Å	1.35Å
C6	N3	doub	1.32Å	1.35Å	Aromatic
C1	N3	sing	1.32Å	1.35Å	Aromatic
C1	C4	sing	1.51Å	1.53Å
C4	C7	sing	1.53Å	1.55Å
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
N9	H9	sing	0.97Å	1.00Å
N9	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C5	C2	119.4°	118.5°
C5	C8	C6	119.2°	119.1°
C8	C5	H4	120.3°	120.7°
C5	C8	H8	120.4°	120.4°
C5	C2	C1	119.5°	119.3°
C5	C2	H1	120.3°	120.3°
C2	C5	H4	120.3°	120.7°
C8	C6	N9	121.0°	119.7°
C8	C6	N3	120.1°	120.6°
C6	C8	H8	120.4°	120.5°
C2	C1	N3	119.8°	120.8°
C2	C1	C4	121.6°	119.6°
C1	C2	H1	120.2°	120.3°
N9	C6	N3	118.9°	119.7°
C6	N9	H9	109.5°	120.0°
C6	N9	H10	109.5°	120.0°
C6	N3	C1	122.1°	121.7°
N3	C1	C4	118.7°	119.6°
C1	C4	C7	110.0°	109.4°
C1	C4	H2	109.3°	109.5°
C1	C4	H3	109.3°	109.5°
C7	C4	H2	109.3°	109.5°
C7	C4	H3	109.4°	109.5°
C4	C7	H5	109.5°	109.5°
C4	C7	H6	109.5°	109.5°
C4	C7	H7	109.5°	109.5°
H2	C4	H3	109.5°	109.5°
H5	C7	H6	109.4°	109.5°
H5	C7	H7	109.5°	109.5°
H6	C7	H7	109.5°	109.5°
H9	N9	H10	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C5	C2	H4	180.0°	179.9°
C5	C8	C6	H8	180.0°	180.0°
C8	C5	C2	C1	0.0°	0.0°
C5	C8	C6	N9	180.0°	180.0°
C5	C8	C6	N3	0.1°	0.0°
C8	C5	C2	H1	180.0°	180.0°
C2	C5	C8	C6	0.1°	0.0°
C5	C2	C1	H1	180.0°	180.0°
C5	C2	C1	N3	0.1°	0.0°
C5	C2	C1	C4	179.9°	179.8°
C2	C5	C8	H8	179.9°	179.9°
C8	C6	N9	N3	179.9°	180.0°
C8	C6	N3	C1	0.0°	0.0°
C6	C8	C5	H4	179.9°	179.9°
C8	C6	N9	H9	179.9°	180.0°
C8	C6	N9	H10	60.1°	0.0°
C2	C1	N3	C6	0.0°	0.0°
C2	C1	N3	C4	179.9°	179.8°
C2	C1	C4	C7	107.0°	124.7°
C2	C1	C4	H2	13.0°	115.3°
C2	C1	C4	H3	132.9°	4.8°
C1	C2	C5	H4	180.0°	179.9°
N9	C6	N3	C1	180.0°	180.0°
N9	C6	C8	H8	0.0°	0.0°
C6	N9	H9	H10	120.0°	180.0°
C6	N3	C1	C4	179.9°	179.8°
N3	C6	C8	H8	179.9°	180.0°
N3	C6	N9	H9	0.0°	0.0°
N3	C6	N9	H10	120.0°	180.0°
N3	C1	C4	C7	73.1°	55.0°
N3	C1	C2	H1	179.9°	180.0°
N3	C1	C4	H2	166.8°	64.9°
N3	C1	C4	H3	47.0°	175.0°
C1	C4	C7	H2	120.1°	120.0°
C1	C4	C7	H3	120.1°	120.0°
C4	C1	C2	H1	0.0°	0.2°
C1	C4	H2	H3	119.8°	120.0°
C1	C4	C7	H5	180.0°	60.0°
C1	C4	C7	H6	60.0°	60.0°
C1	C4	C7	H7	60.0°	180.0°
C7	C4	H2	H3	119.8°	120.0°
C4	C7	H5	H6	120.0°	120.0°
C4	C7	H5	H7	120.0°	120.0°
C4	C7	H6	H7	120.0°	120.0°
H1	C2	C5	H4	0.0°	0.1°
H2	C4	C7	H5	59.9°	179.9°
H2	C4	C7	H6	179.9°	60.0°
H2	C4	C7	H7	60.1°	60.0°
H3	C4	C7	H5	59.9°	60.0°
H3	C4	C7	H6	60.1°	180.0°
H3	C4	C7	H7	179.9°	60.0°
H4	C5	C8	H8	0.1°	0.0°
H5	C7	H6	H7	120.0°	120.0°

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