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Summary Geometry Related PDB entries

04E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CH3	C1	sing	1.51Å	1.52Å
C1	O1	doub	1.21Å	1.22Å
CH3	H1	sing	1.09Å	1.10Å
CH3	H2	sing	1.09Å	1.10Å
CH3	I1	sing	2.16Å	21.95Å
C1	OXT	sing	1.34Å	22.49Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CH3	C1	O1	119.3°	120.0°
C1	CH3	H1	109.5°	109.5°
C1	CH3	H2	109.5°	109.5°
C1	CH3	I1	109.2°	109.4°
CH3	C1	OXT	67.1°	120.0°
O1	C1	OXT	105.5°	120.0°
H1	CH3	H2	109.4°	109.5°
H1	CH3	I1	109.6°	109.5°
H2	CH3	I1	109.6°	109.5°
C1	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CH3	C1	O1	OXT	72.2°	179.7°
C1	CH3	H1	H2	120.1°	120.0°
C1	CH3	H1	I1	119.8°	120.0°
C1	CH3	H2	I1	119.8°	120.0°
CH3	C1	OXT	HXT	90.0°	179.7°
O1	C1	CH3	H1	24.4°	120.0°
O1	C1	CH3	H2	144.5°	120.0°
O1	C1	CH3	I1	95.6°	0.0°
O1	C1	OXT	HXT	90.0°	0.0°
H1	CH3	H2	I1	120.1°	120.1°
H1	CH3	C1	OXT	120.0°	59.8°
H2	CH3	C1	OXT	120.0°	60.2°
I1	CH3	C1	OXT	0.0°	179.7°

223532

PDB entries from 2024-08-07

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