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Summary Geometry Related PDB entries

8NB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	O1	sing	1.43Å	1.44Å
O1	C6	sing	1.36Å	1.37Å
C1	C6	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C5	CL1	sing	1.74Å	1.75Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	N1	sing	1.40Å	1.42Å
O2	C8	doub	1.21Å	1.24Å
N1	C8	sing	1.35Å	1.36Å
C8	C9	sing	1.51Å	1.50Å
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
C1	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	O1	C6	119.9°	117.0°
O1	C7	H2	109.5°	109.5°
O1	C7	H3	109.5°	109.5°
O1	C7	H4	109.5°	109.4°
O1	C6	C1	126.7°	120.0°
O1	C6	C5	115.2°	120.0°
C6	C1	C2	121.0°	120.0°
C1	C6	C5	118.1°	120.0°
C6	C1	H9	119.5°	120.0°
C1	C2	C3	120.7°	120.0°
C2	C1	H9	119.5°	120.0°
C1	C2	H10	119.7°	120.0°
C6	C5	CL1	119.1°	120.0°
C6	C5	C4	121.3°	120.0°
C2	C3	C4	118.1°	120.0°
C2	C3	N1	123.6°	120.0°
C3	C2	H10	119.7°	120.0°
CL1	C5	C4	119.6°	120.0°
C5	C4	C3	120.8°	119.9°
C5	C4	H1	119.6°	120.1°
C4	C3	N1	118.2°	120.0°
C3	C4	H1	119.6°	120.0°
C3	N1	C8	129.3°	120.0°
C3	N1	H8	115.4°	120.0°
O2	C8	N1	123.8°	120.0°
O2	C8	C9	121.2°	120.0°
N1	C8	C9	115.0°	120.0°
C8	N1	H8	115.3°	120.0°
C8	C9	H5	109.5°	109.4°
C8	C9	H6	109.5°	109.4°
C8	C9	H7	109.5°	109.5°
H2	C7	H3	109.5°	109.5°
H2	C7	H4	109.5°	109.4°
H3	C7	H4	109.5°	109.5°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.4°	109.5°
H6	C9	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	O1	C6	C1	4.7°	0.0°
C7	O1	C6	C5	176.7°	179.9°
O1	C7	H2	H3	120.0°	120.1°
O1	C7	H2	H4	120.0°	119.9°
O1	C7	H3	H4	120.0°	120.0°
O1	C6	C1	C5	178.6°	180.0°
O1	C6	C1	C2	179.3°	179.7°
O1	C6	C5	CL1	1.9°	0.0°
O1	C6	C5	C4	178.9°	180.0°
C6	O1	C7	H2	180.0°	60.0°
C6	O1	C7	H3	60.0°	180.0°
C6	O1	C7	H4	60.0°	60.0°
O1	C6	C1	H9	0.8°	0.0°
C6	C1	C2	H9	180.0°	179.7°
C6	C1	C2	C3	0.2°	0.4°
C1	C6	C5	CL1	179.4°	180.0°
C1	C6	C5	C4	0.2°	0.1°
C6	C1	C2	H10	179.8°	180.0°
C2	C1	C6	C5	0.7°	0.4°
C1	C2	C3	H10	180.0°	179.6°
C1	C2	C3	C4	1.6°	0.1°
C1	C2	C3	N1	179.3°	179.9°
C6	C5	CL1	C4	179.2°	179.9°
C6	C5	C4	C3	1.2°	0.2°
C6	C5	C4	H1	178.7°	180.0°
C5	C6	C1	H9	179.3°	179.9°
C2	C3	C4	C5	2.1°	0.2°
C2	C3	C4	N1	177.8°	180.0°
C2	C3	N1	C8	3.3°	144.9°
C2	C3	C4	H1	177.9°	180.0°
C2	C3	N1	H8	176.7°	35.0°
C3	C2	C1	H9	179.8°	179.9°
CL1	C5	C4	C3	178.0°	179.7°
CL1	C5	C4	H1	2.0°	0.1°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	N1	179.9°	179.8°
C4	C3	N1	C8	179.0°	35.1°
C4	C3	N1	H8	1.0°	144.9°
C4	C3	C2	H10	178.5°	179.7°
C3	N1	C8	O2	8.9°	4.6°
C3	N1	C8	H8	180.0°	179.9°
C3	N1	C8	C9	171.7°	175.4°
N1	C3	C4	H1	0.1°	0.0°
N1	C3	C2	H10	0.8°	0.3°
O2	C8	N1	C9	179.4°	180.0°
O2	C8	C9	H5	0.0°	120.0°
O2	C8	C9	H6	120.0°	0.0°
O2	C8	C9	H7	120.0°	120.0°
O2	C8	N1	H8	171.1°	175.4°
N1	C8	C9	H5	179.3°	60.0°
N1	C8	C9	H6	60.6°	180.0°
N1	C8	C9	H7	59.4°	60.0°
C8	C9	H5	H6	120.0°	120.0°
C8	C9	H5	H7	120.0°	120.0°
C8	C9	H6	H7	120.0°	120.0°
C9	C8	N1	H8	8.3°	4.6°
H2	C7	H3	H4	120.0°	120.0°
H5	C9	H6	H7	120.0°	120.1°
H9	C1	C2	H10	0.2°	0.3°

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