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Summary Geometry Related PDB entries

CNR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C1	O1A	doub	1.22Å	1.26Å
C1	O1B	sing	1.36Å	1.26Å
C2	C3	sing	1.52Å	1.52Å
C2	CL	sing	1.79Å	1.81Å
C2	H2	sing	1.09Å	1.10Å
C3	H31	sing	1.10Å	1.10Å
C3	H32	sing	1.10Å	1.10Å
C3	H33	sing	1.10Å	1.10Å
O1B	HO1B	sing	0.98Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1A	117.3°	126.0°
C2	C1	O1B	119.3°	111.5°
C1	C2	C3	109.1°	113.4°
C1	C2	CL	113.0°	108.7°
C1	C2	H2	107.3°	108.7°
O1A	C1	O1B	123.5°	122.5°
C1	O1B	HO1B	109.5°	115.2°
C3	C2	CL	109.2°	108.9°
C3	C2	H2	111.1°	111.0°
C2	C3	H31	109.5°	112.1°
C2	C3	H32	109.5°	113.1°
C2	C3	H33	109.5°	112.4°
CL	C2	H2	107.1°	105.9°
H31	C3	H32	109.5°	106.3°
H31	C3	H33	109.5°	105.6°
H32	C3	H33	109.5°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1A	O1B	179.6°	179.3°
C1	C2	C3	CL	124.0°	121.1°
C1	C2	C3	H2	118.1°	122.7°
C1	C2	CL	H2	117.9°	116.6°
C1	C2	C3	H31	128.2°	61.6°
C1	C2	C3	H32	111.8°	58.6°
C1	C2	C3	H33	8.2°	179.6°
C2	C1	O1B	HO1B	179.6°	179.3°
O1A	C1	C2	C3	98.5°	116.1°
O1A	C1	C2	CL	139.7°	5.2°
O1A	C1	C2	H2	21.9°	119.9°
O1A	C1	O1B	HO1B	0.0°	0.1°
O1B	C1	C2	C3	81.1°	63.2°
O1B	C1	C2	CL	40.6°	175.5°
O1B	C1	C2	H2	158.4°	60.7°
C3	C2	CL	H2	120.5°	119.4°
C2	C3	H31	H32	120.0°	124.1°
C2	C3	H31	H33	120.0°	122.7°
C2	C3	H32	H33	120.0°	124.1°
CL	C2	C3	H31	107.9°	177.2°
CL	C2	C3	H32	12.2°	62.5°
CL	C2	C3	H33	132.2°	58.4°
H2	C2	C3	H31	10.1°	61.0°
H2	C2	C3	H32	130.1°	178.8°
H2	C2	C3	H33	109.9°	57.8°
H31	C3	H32	H33	120.0°	112.4°

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PDB entries from 2024-07-10

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