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Summary Geometry Related PDB entries

SGK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C6	doub	1.38Å	1.38Å	Aromatic
C7	N8	sing	1.32Å	1.33Å	Aromatic
C6	C5	sing	1.39Å	1.37Å	Aromatic
N8	C3	doub	1.32Å	1.34Å	Aromatic
C5	C4	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.51Å	1.50Å
C2	N1	sing	1.47Å	1.46Å
N1	CH3	sing	1.47Å	1.46Å
O	C	doub	1.21Å	1.23Å
CH3	C	sing	1.51Å	1.34Å
C	O1	sing	1.34Å	1.19Å
CH3	H1	sing	1.09Å	1.10Å
CH3	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
N1	H9	sing	1.01Å	1.00Å
O1	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C7	N8	122.2°	120.7°
C7	C6	C5	118.5°	119.2°
C7	C6	H7	120.8°	120.4°
C6	C7	H8	118.9°	119.7°
C7	N8	C3	120.4°	121.7°
N8	C7	H8	118.9°	119.6°
C6	C5	C4	118.3°	118.5°
C6	C5	H6	120.9°	120.8°
C5	C6	H7	120.7°	120.4°
N8	C3	C4	119.4°	120.7°
N8	C3	C2	120.1°	119.6°
C5	C4	C3	121.2°	119.2°
C5	C4	H5	119.4°	120.4°
C4	C5	H6	120.8°	120.8°
C4	C3	C2	120.6°	119.6°
C3	C4	H5	119.4°	120.4°
C3	C2	N1	109.3°	109.4°
C3	C2	H3	109.5°	109.5°
C3	C2	H4	109.5°	109.4°
C2	N1	CH3	114.5°	111.0°
N1	C2	H3	109.5°	109.5°
N1	C2	H4	109.5°	109.5°
C2	N1	H9	108.2°	111.1°
N1	CH3	C	125.7°	109.5°
N1	CH3	H1	105.3°	109.4°
N1	CH3	H2	105.3°	109.5°
CH3	N1	H9	108.2°	111.0°
O	C	CH3	118.0°	120.0°
O	C	O1	117.0°	120.0°
CH3	C	O1	124.9°	120.0°
C	CH3	H1	105.3°	109.5°
C	CH3	H2	105.3°	109.5°
C	O1	H11	109.5°	117.0°
H1	CH3	H2	109.5°	109.4°
H3	C2	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C7	N8	H8	180.0°	179.8°
C7	C6	C5	H7	180.0°	180.0°
C6	C7	N8	C3	0.8°	0.5°
C7	C6	C5	C4	0.1°	0.1°
C7	C6	C5	H6	179.9°	180.0°
N8	C7	C6	C5	0.3°	0.2°
C7	N8	C3	C4	1.0°	0.5°
C7	N8	C3	C2	179.5°	179.8°
N8	C7	C6	H7	179.7°	179.7°
C6	C5	C4	H6	180.0°	180.0°
C6	C5	C4	C3	0.4°	0.0°
C6	C5	C4	H5	179.7°	180.0°
C5	C6	C7	H8	179.7°	180.0°
N8	C3	C4	C5	0.8°	0.3°
N8	C3	C4	C2	178.5°	179.7°
N8	C3	C2	N1	64.6°	85.3°
N8	C3	C2	H3	175.4°	34.7°
N8	C3	C2	H4	55.4°	154.7°
N8	C3	C4	H5	179.2°	179.7°
C3	N8	C7	H8	179.2°	179.7°
C5	C4	C3	H5	180.0°	180.0°
C5	C4	C3	C2	179.3°	179.9°
C4	C5	C6	H7	179.9°	180.0°
C4	C3	C2	N1	113.9°	95.0°
C4	C3	C2	H3	6.1°	145.0°
C4	C3	C2	H4	126.2°	25.0°
C3	C4	C5	H6	179.6°	180.0°
C3	C2	N1	H3	120.0°	120.0°
C3	C2	N1	H4	120.0°	119.9°
C3	C2	N1	CH3	113.5°	180.0°
C3	C2	H3	H4	120.1°	120.0°
C2	C3	C4	H5	0.7°	0.1°
C3	C2	N1	H9	125.7°	56.0°
C2	N1	CH3	H9	120.8°	124.0°
C2	N1	CH3	C	163.1°	180.0°
C2	N1	CH3	H1	40.9°	60.0°
C2	N1	CH3	H2	74.7°	59.9°
N1	C2	H3	H4	120.1°	120.1°
N1	CH3	C	O	24.1°	0.3°
N1	CH3	C	H1	122.2°	120.0°
N1	CH3	C	H2	122.2°	120.1°
N1	CH3	C	O1	153.4°	180.0°
N1	CH3	H1	H2	112.7°	120.0°
CH3	N1	C2	H3	6.4°	60.0°
CH3	N1	C2	H4	126.5°	60.1°
O	C	CH3	O1	177.5°	179.7°
O	C	CH3	H1	98.1°	119.7°
O	C	CH3	H2	146.3°	120.3°
O	C	O1	H11	0.0°	0.0°
C	CH3	H1	H2	112.7°	120.0°
C	CH3	N1	H9	76.1°	56.0°
CH3	C	O1	H11	177.5°	179.7°
O1	C	CH3	H1	84.5°	60.0°
O1	C	CH3	H2	31.2°	60.0°
H1	CH3	N1	H9	161.7°	64.0°
H2	CH3	N1	H9	46.0°	176.0°
H3	C2	N1	H9	114.3°	176.0°
H4	C2	N1	H9	5.7°	63.9°
H5	C4	C5	H6	0.4°	0.0°
H6	C5	C6	H7	0.1°	0.0°
H7	C6	C7	H8	0.4°	0.0°

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