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Summary Geometry Related PDB entries

DJP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C2	sing	1.36Å	1.39Å
N	C2	sing	1.32Å	1.39Å	Aromatic
N	C1	doub	1.32Å	1.41Å	Aromatic
C2	N1	doub	1.32Å	1.44Å	Aromatic
C1	C	sing	1.39Å	1.39Å	Aromatic
N1	C3	sing	1.32Å	1.34Å	Aromatic
C	C3	doub	1.39Å	1.42Å	Aromatic
C	F	sing	1.35Å	1.35Å
C3	H2	sing	1.08Å	1.08Å
C1	H	sing	1.08Å	1.08Å
O	H3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C2	N	120.1°	119.2°
O	C2	N1	118.2°	119.2°
C2	O	H3	109.5°	114.0°
C2	N	C1	120.5°	120.8°
N	C2	N1	121.7°	121.6°
N	C1	C	116.4°	119.1°
N	C1	H	121.8°	120.4°
C2	N1	C3	117.4°	120.8°
C1	C	C3	123.4°	118.5°
C1	C	F	118.1°	120.7°
C	C1	H	121.8°	120.5°
N1	C3	C	120.5°	119.1°
N1	C3	H2	119.7°	120.4°
C3	C	F	118.4°	120.7°
C	C3	H2	119.8°	120.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C2	N	N1	179.4°	179.9°
O	C2	N	C1	179.4°	179.6°
O	C2	N1	C3	179.3°	179.9°
C2	N	C1	C	0.9°	0.3°
N	C2	N1	C3	0.1°	0.1°
C2	N	C1	H	179.0°	179.8°
N	C2	O	H3	0.0°	90.0°
C1	N	C2	N1	1.1°	0.2°
N	C1	C	H	180.0°	180.0°
N	C1	C	C3	0.4°	0.0°
N	C1	C	F	179.6°	180.0°
C2	N1	C3	C	1.4°	0.3°
C2	N1	C3	H2	178.6°	179.9°
N1	C2	O	H3	179.5°	89.9°
C1	C	C3	N1	1.6°	0.3°
C1	C	C3	F	179.2°	180.0°
C1	C	C3	H2	178.3°	180.0°
N1	C3	C	H2	180.0°	179.7°
N1	C3	C	F	179.2°	179.7°
C3	C	C1	H	179.6°	180.0°
F	C	C3	H2	0.8°	0.0°
F	C	C1	H	0.5°	0.0°

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