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Summary Geometry Related PDB entries

SJW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.27Å
C	CH3	sing	1.51Å	1.45Å
CH3	C1	sing	1.53Å	1.34Å
C1	C3	sing	1.51Å	1.45Å
C3	C8	doub	1.39Å	1.36Å	Aromatic
C3	C4	sing	1.38Å	1.37Å	Aromatic
C8	C7	sing	1.39Å	1.36Å	Aromatic
C4	N5	doub	1.32Å	1.31Å	Aromatic
C7	C6	doub	1.38Å	1.37Å	Aromatic
N5	C6	sing	1.32Å	1.31Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
CH3	H6	sing	1.09Å	1.10Å
CH3	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C	OXT	sing	1.34Å	75.68Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	CH3	113.7°	120.0°
O	C	OXT	105.5°	120.0°
C	CH3	C1	117.1°	109.5°
C	CH3	H6	107.5°	109.4°
C	CH3	H7	107.5°	109.5°
CH3	C	OXT	140.7°	120.0°
CH3	C1	C3	137.2°	109.5°
CH3	C1	H1	102.2°	109.5°
CH3	C1	H2	102.2°	109.4°
C1	CH3	H6	107.5°	109.5°
C1	CH3	H7	107.5°	109.5°
C1	C3	C8	121.3°	120.4°
C1	C3	C4	117.7°	120.5°
C3	C1	H1	102.2°	109.5°
C3	C1	H2	102.2°	109.5°
C8	C3	C4	120.8°	119.1°
C3	C8	C7	117.5°	118.4°
C3	C8	H8	121.2°	120.7°
C3	C4	N5	120.3°	120.8°
C3	C4	H3	119.8°	119.6°
C8	C7	C6	119.5°	119.2°
C8	C7	H5	120.3°	120.4°
C7	C8	H8	121.3°	120.8°
C4	N5	C6	120.2°	121.7°
N5	C4	H3	119.8°	119.6°
C7	C6	N5	121.7°	120.7°
C7	C6	H4	119.2°	119.6°
C6	C7	H5	120.2°	120.4°
N5	C6	H4	119.1°	119.7°
H1	C1	H2	109.5°	109.5°
H6	CH3	H7	109.5°	109.4°
C	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	CH3	OXT	174.3°	180.0°
O	C	CH3	C1	21.9°	0.0°
O	C	CH3	H6	143.0°	120.0°
O	C	CH3	H7	99.2°	120.1°
O	C	OXT	HXT	90.0°	0.0°
C	CH3	C1	H6	121.1°	120.0°
C	CH3	C1	H7	121.1°	120.1°
C	CH3	C1	C3	159.6°	180.0°
C	CH3	C1	H1	77.0°	60.0°
C	CH3	C1	H2	36.2°	60.0°
C	CH3	H6	H7	116.5°	119.9°
CH3	C	OXT	HXT	90.0°	180.0°
CH3	C1	C3	H1	123.4°	120.0°
CH3	C1	C3	H2	123.4°	120.0°
CH3	C1	C3	C8	1.8°	90.0°
CH3	C1	C3	C4	172.8°	89.7°
CH3	C1	H1	H2	107.8°	120.0°
C1	CH3	H6	H7	116.5°	120.0°
C1	CH3	C	OXT	152.4°	180.0°
C1	C3	C8	C4	174.4°	179.7°
C1	C3	C8	C7	176.5°	180.0°
C1	C3	C4	N5	176.7°	180.0°
C3	C1	H1	H2	107.7°	120.0°
C1	C3	C4	H3	3.3°	0.0°
C3	C1	CH3	H6	38.5°	60.0°
C3	C1	CH3	H7	79.3°	59.9°
C1	C3	C8	H8	3.5°	0.0°
C3	C8	C7	H8	180.0°	179.9°
C8	C3	C4	N5	2.1°	0.3°
C3	C8	C7	C6	1.3°	0.1°
C8	C3	C1	H1	121.6°	150.0°
C8	C3	C1	H2	125.1°	30.0°
C8	C3	C4	H3	177.9°	179.7°
C3	C8	C7	H5	178.7°	180.0°
C4	C3	C8	C7	2.1°	0.3°
C3	C4	N5	H3	180.0°	180.0°
C3	C4	N5	C6	1.2°	0.0°
C4	C3	C1	H1	63.8°	30.3°
C4	C3	C1	H2	49.5°	150.3°
C4	C3	C8	H8	177.9°	179.8°
C8	C7	C6	H5	180.0°	179.9°
C8	C7	C6	N5	0.4°	0.2°
C8	C7	C6	H4	179.6°	180.0°
C4	N5	C6	C7	0.4°	0.2°
C4	N5	C6	H4	179.6°	180.0°
C7	C6	N5	H4	180.0°	179.8°
C6	C7	C8	H8	178.8°	180.0°
C6	N5	C4	H3	178.8°	180.0°
N5	C6	C7	H5	179.6°	179.7°
H1	C1	CH3	H6	161.9°	180.0°
H1	C1	CH3	H7	44.1°	60.0°
H2	C1	CH3	H6	84.8°	60.0°
H2	C1	CH3	H7	157.4°	179.9°
H4	C6	C7	H5	0.4°	0.0°
H5	C7	C8	H8	1.2°	0.1°
H6	CH3	C	OXT	31.3°	59.9°
H7	CH3	C	OXT	86.5°	60.0°

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