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Summary Geometry Related PDB entries

CCO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.43Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C1	C1A	sing	1.48Å	1.49Å	Aromatic
C2	C3	sing	1.38Å	1.42Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.42Å	Aromatic
C4	HC4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.43Å	Aromatic
C5	CL5	sing	1.74Å	1.75Å
C6	HC6	sing	1.08Å	1.10Å
O1	C2A	sing	1.34Å	1.38Å	Aromatic
O1	N2	sing	1.21Å	1.41Å	Aromatic
C2A	S3	sing	1.76Å	1.77Å
C2A	N3	doub	1.32Å	1.34Å	Aromatic
S3	C1B	sing	1.81Å	1.83Å
N3	C1A	sing	1.35Å	1.34Å	Aromatic
C1A	N2	doub	1.31Å	1.35Å	Aromatic
C1B	C	sing	1.51Å	1.51Å
C1B	H1B1	sing	1.09Å	1.12Å
C1B	H1B2	sing	1.09Å	1.11Å
C	O2	sing	1.34Å	1.26Å
C	O3	doub	1.21Å	1.26Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.2°	119.8°
C2	C1	C1A	119.8°	120.1°
C1	C2	C3	120.9°	119.9°
C1	C2	HC2	119.8°	120.1°
C6	C1	C1A	121.0°	120.1°
C1	C6	C5	119.9°	119.9°
C1	C6	HC6	120.0°	120.1°
C1	C1A	N3	126.1°	126.3°
C1	C1A	N2	127.0°	126.3°
C3	C2	HC2	119.4°	120.0°
C2	C3	C4	119.8°	120.1°
C2	C3	HC3	120.2°	120.0°
C4	C3	HC3	120.0°	119.9°
C3	C4	C5	119.7°	120.2°
C3	C4	HC4	120.0°	119.9°
C5	C4	HC4	120.3°	119.9°
C4	C5	C6	120.6°	120.1°
C4	C5	CL5	119.5°	120.0°
C6	C5	CL5	119.9°	120.0°
C5	C6	HC6	120.1°	120.0°
C2A	O1	N2	100.5°	109.9°
O1	C2A	S3	123.6°	126.5°
O1	C2A	N3	112.9°	106.9°
O1	N2	C1A	111.9°	110.4°
S3	C2A	N3	123.5°	126.6°
C2A	S3	C1B	99.6°	100.1°
C2A	N3	C1A	107.9°	105.5°
S3	C1B	C	113.3°	109.5°
S3	C1B	H1B1	110.8°	109.4°
S3	C1B	H1B2	110.9°	109.5°
N3	C1A	N2	106.9°	107.4°
C	C1B	H1B1	110.8°	109.4°
C	C1B	H1B2	110.8°	109.5°
C1B	C	O2	117.1°	120.0°
C1B	C	O3	120.0°	119.9°
H1B1	C1B	H1B2	99.5°	109.4°
O2	C	O3	122.9°	120.0°
C	O2	HO2	117.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C1A	179.8°	179.8°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	HC3	179.9°	180.0°
C2	C1	C6	C5	0.0°	0.5°
C2	C1	C6	HC6	180.0°	180.0°
C2	C1	C1A	N3	35.9°	179.7°
C2	C1	C1A	N2	143.7°	0.0°
C6	C1	C2	C3	0.0°	0.2°
C6	C1	C2	HC2	180.0°	179.8°
C1	C6	C5	C4	0.0°	0.6°
C1	C6	C5	HC6	180.0°	179.5°
C1	C6	C5	CL5	179.9°	179.7°
C6	C1	C1A	N3	144.3°	0.1°
C6	C1	C1A	N2	36.0°	179.8°
C1A	C1	C2	C3	179.8°	180.0°
C1A	C1	C2	HC2	0.3°	0.0°
C1A	C1	C6	C5	179.8°	179.7°
C1A	C1	C6	HC6	0.3°	0.2°
C1	C1A	N2	O1	179.7°	180.0°
C1	C1A	N3	C2A	179.7°	179.8°
C1	C1A	N3	N2	179.7°	179.7°
C2	C3	C4	HC3	179.9°	180.0°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	HC4	179.9°	179.9°
HC2	C2	C3	C4	180.0°	180.0°
HC2	C2	C3	HC3	0.0°	0.0°
C3	C4	C5	HC4	180.0°	179.9°
C3	C4	C5	C6	0.0°	0.3°
C3	C4	C5	CL5	179.8°	180.0°
HC3	C3	C4	C5	179.9°	180.0°
HC3	C3	C4	HC4	0.0°	0.1°
C4	C5	C6	CL5	179.9°	179.7°
C4	C5	C6	HC6	180.0°	180.0°
HC4	C4	C5	C6	179.9°	179.8°
HC4	C4	C5	CL5	0.2°	0.1°
CL5	C5	C6	HC6	0.2°	0.2°
O1	C2A	S3	N3	179.9°	179.7°
O1	C2A	S3	C1B	33.3°	0.0°
O1	C2A	N3	C1A	0.0°	0.4°
C2A	O1	N2	C1A	0.1°	0.0°
N2	O1	C2A	S3	180.0°	180.0°
N2	O1	C2A	N3	0.1°	0.3°
O1	N2	C1A	N3	0.1°	0.3°
S3	C2A	N3	C1A	180.0°	179.9°
C2A	S3	C1B	C	73.9°	180.0°
C2A	S3	C1B	H1B1	160.9°	60.0°
C2A	S3	C1B	H1B2	51.3°	59.9°
N3	C2A	S3	C1B	146.7°	179.7°
C2A	N3	C1A	N2	0.0°	0.4°
S3	C1B	C	H1B1	125.2°	120.0°
S3	C1B	C	H1B2	125.3°	120.1°
S3	C1B	H1B1	H1B2	116.7°	120.0°
S3	C1B	C	O2	148.9°	180.0°
S3	C1B	C	O3	32.0°	0.0°
C	C1B	H1B1	H1B2	116.6°	120.0°
C1B	C	O2	O3	179.0°	180.0°
C1B	C	O2	HO2	180.0°	180.0°
H1B1	C1B	C	O2	85.8°	60.0°
H1B1	C1B	C	O3	93.2°	120.0°
H1B2	C1B	C	O2	23.6°	59.9°
H1B2	C1B	C	O3	157.3°	120.1°
O3	C	O2	HO2	0.9°	0.0°

219140

PDB entries from 2024-05-01

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