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Summary Geometry Related PDB entries

X0V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C1	F1	sing	1.40Å	1.40Å
C1	F2	sing	1.40Å	1.40Å
C1	F3	sing	1.40Å	1.40Å
C2	C4	sing	1.38Å	1.38Å	Aromatic
C2	C7	doub	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	C6	sing	1.40Å	1.40Å	Aromatic
C3	N1	sing	1.40Å	1.40Å
C6	C8	doub	1.39Å	1.39Å	Aromatic
C6	N2	sing	1.40Å	1.40Å
C7	C8	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N1	H11N	sing	0.97Å	1.00Å
N1	H12N	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
N2	H21N	sing	0.97Å	1.00Å
N2	H22N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	F1	110.3°	109.5°
C2	C1	F2	109.3°	109.4°
C2	C1	F3	109.0°	109.5°
C1	C2	C4	118.3°	119.9°
C1	C2	C7	121.5°	120.0°
F1	C1	F2	109.5°	109.4°
F1	C1	F3	109.8°	109.5°
F2	C1	F3	108.8°	109.4°
C4	C2	C7	120.2°	120.1°
C2	C4	C3	120.3°	120.0°
C2	C4	H4	119.8°	120.0°
C2	C7	C8	119.9°	120.3°
C2	C7	H7	120.0°	119.9°
C4	C3	C6	119.7°	119.8°
C4	C3	N1	119.9°	120.1°
C3	C4	H4	119.9°	120.0°
C6	C3	N1	120.4°	120.0°
C3	C6	C8	119.8°	119.8°
C3	C6	N2	119.5°	120.1°
C3	N1	H11N	109.5°	120.0°
C3	N1	H12N	109.4°	120.0°
C8	C6	N2	120.6°	120.1°
C6	C8	C7	120.0°	120.0°
C6	C8	H8	120.0°	120.0°
C6	N2	H21N	109.5°	120.0°
C6	N2	H22N	109.5°	120.0°
C8	C7	H7	120.1°	119.9°
C7	C8	H8	120.0°	120.1°
H11N	N1	H12N	109.5°	120.0°
H21N	N2	H22N	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	F1	F2	120.4°	120.0°
C2	C1	F1	F3	120.2°	120.1°
C2	C1	F2	F3	118.9°	120.0°
C1	C2	C4	C7	179.4°	179.8°
C1	C2	C4	C3	179.3°	180.0°
C1	C2	C7	C8	179.3°	180.0°
C1	C2	C4	H4	0.7°	0.1°
C1	C2	C7	H7	0.7°	0.0°
F1	C1	F2	F3	120.1°	120.0°
F1	C1	C2	C4	168.7°	90.0°
F1	C1	C2	C7	10.7°	90.2°
F2	C1	C2	C4	48.2°	150.1°
F2	C1	C2	C7	131.2°	29.8°
F3	C1	C2	C4	70.7°	30.1°
F3	C1	C2	C7	110.0°	149.7°
C2	C4	C3	H4	180.0°	179.9°
C2	C4	C3	C6	0.0°	0.0°
C2	C4	C3	N1	179.8°	180.0°
C4	C2	C7	C8	0.1°	0.2°
C4	C2	C7	H7	180.0°	179.8°
C7	C2	C4	C3	0.0°	0.2°
C2	C7	C8	C6	0.0°	0.0°
C2	C7	C8	H7	180.0°	180.0°
C7	C2	C4	H4	180.0°	179.7°
C2	C7	C8	H8	179.9°	179.7°
C4	C3	C6	N1	179.9°	180.0°
C4	C3	C6	C8	0.1°	0.3°
C4	C3	C6	N2	179.7°	180.0°
C4	C3	N1	H11N	20.7°	0.0°
C4	C3	N1	H12N	99.3°	180.0°
C3	C6	C8	N2	179.8°	179.7°
C3	C6	C8	C7	0.1°	0.3°
C6	C3	C4	H4	179.9°	180.0°
C6	C3	N1	H11N	159.2°	180.0°
C6	C3	N1	H12N	80.8°	0.0°
C3	C6	C8	H8	179.9°	180.0°
C3	C6	N2	H21N	9.2°	0.0°
C3	C6	N2	H22N	110.8°	180.0°
N1	C3	C6	C8	179.7°	179.8°
N1	C3	C6	N2	0.4°	0.0°
N1	C3	C4	H4	0.2°	0.1°
C3	N1	H11N	H12N	120.0°	180.0°
C6	C8	C7	H8	180.0°	179.7°
C6	C8	C7	H7	180.0°	180.0°
C8	C6	N2	H21N	171.0°	179.7°
C8	C6	N2	H22N	69.0°	0.3°
N2	C6	C8	C7	179.7°	180.0°
N2	C6	C8	H8	0.3°	0.3°
C6	N2	H21N	H22N	120.0°	180.0°
H7	C7	C8	H8	0.1°	0.3°

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