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Summary Geometry Related PDB entries

3ID

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.37Å	1.42Å	Aromatic
N1	C8	sing	1.38Å	1.38Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C2	C3	doub	1.34Å	1.58Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C9	sing	1.47Å	1.61Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.38Å	1.46Å	Aromatic
C4	C9	sing	1.40Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.40Å	1.51Å	Aromatic
C5	O1	sing	1.36Å	1.47Å
C6	C7	doub	1.38Å	1.46Å	Aromatic
C6	O2	sing	1.36Å	1.44Å
C7	C8	sing	1.39Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.41Å	1.44Å	Aromatic
O1	H1O	sing	0.97Å	0.95Å
O2	H2O	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8	110.4°	109.8°
C2	N1	HN1	125.7°	125.1°
N1	C2	C3	90.4°	109.9°
N1	C2	H2	131.6°	125.1°
C8	N1	HN1	123.9°	125.1°
N1	C8	C7	128.5°	133.3°
N1	C8	C9	103.1°	107.2°
C3	C2	H2	138.0°	125.0°
C2	C3	C9	107.6°	107.1°
C2	C3	H3	125.5°	126.5°
C9	C3	H3	126.9°	126.5°
C3	C9	C4	129.2°	133.8°
C3	C9	C8	98.4°	106.0°
C5	C4	C9	120.2°	119.6°
C5	C4	H4	121.0°	120.2°
C4	C5	C6	117.9°	120.3°
C4	C5	O1	116.6°	119.9°
C9	C4	H4	118.8°	120.2°
C4	C9	C8	119.3°	120.1°
C6	C5	O1	118.4°	119.9°
C5	C6	C7	118.5°	120.5°
C5	C6	O2	121.0°	119.7°
C5	O1	H1O	116.5°	106.9°
C7	C6	O2	116.0°	119.7°
C6	C7	C8	115.9°	119.9°
C6	C7	H7	123.0°	120.0°
C6	O2	H2O	121.0°	106.8°
C8	C7	H7	121.1°	120.1°
C7	C8	C9	120.7°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C8	HN1	180.0°	179.9°
N1	C2	C3	H2	180.0°	179.9°
N1	C2	C3	C9	29.1°	0.0°
N1	C2	C3	H3	150.9°	179.9°
C2	N1	C8	C7	90.4°	180.0°
C2	N1	C8	C9	58.4°	0.0°
C8	N1	C2	C3	52.4°	0.0°
C8	N1	C2	H2	127.6°	179.9°
N1	C8	C9	C3	28.9°	0.0°
N1	C8	C9	C4	173.5°	180.0°
N1	C8	C7	C6	177.0°	180.0°
N1	C8	C7	C9	144.1°	179.9°
N1	C8	C7	H7	3.0°	0.0°
HN1	N1	C2	C3	127.6°	179.9°
HN1	N1	C2	H2	52.4°	0.2°
HN1	N1	C8	C7	89.6°	0.1°
HN1	N1	C8	C9	121.7°	179.9°
C2	C3	C9	H3	180.0°	179.9°
C2	C3	C9	C4	138.2°	180.0°
C2	C3	C9	C8	1.1°	0.0°
H2	C2	C3	C9	150.9°	179.9°
H2	C2	C3	H3	29.1°	0.0°
C3	C9	C4	C5	127.0°	179.8°
C3	C9	C4	C8	132.3°	180.0°
C3	C9	C4	H4	53.0°	0.1°
C3	C9	C8	C7	123.0°	180.0°
H3	C3	C9	C4	41.8°	0.1°
H3	C3	C9	C8	178.9°	179.9°
C5	C4	C9	H4	180.0°	179.9°
C4	C5	C6	O1	149.5°	179.6°
C4	C5	C6	C7	13.4°	0.5°
C4	C5	C6	O2	142.0°	179.8°
C5	C4	C9	C8	5.4°	0.2°
C4	C5	O1	H1O	180.0°	90.0°
C9	C4	C5	C6	1.7°	0.4°
C9	C4	C5	O1	148.4°	180.0°
C4	C9	C8	C7	21.6°	0.0°
H4	C4	C5	C6	178.3°	179.7°
H4	C4	C5	O1	31.6°	0.1°
H4	C4	C9	C8	174.6°	179.9°
C5	C6	C7	O2	156.6°	179.7°
C5	C6	C7	C8	28.3°	0.3°
C5	C6	C7	H7	151.7°	179.8°
C6	C5	O1	H1O	30.1°	90.4°
C5	C6	O2	H2O	180.0°	90.3°
O1	C5	C6	C7	136.1°	179.9°
O1	C5	C6	O2	68.5°	0.2°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	32.9°	0.1°
C7	C6	O2	H2O	24.1°	90.0°
O2	C6	C7	C8	128.3°	180.0°
O2	C6	C7	H7	51.7°	0.0°
H7	C7	C8	C9	147.0°	180.0°

226262

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