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Summary Geometry Related PDB entries

NSA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C1	sing	1.80Å	1.71Å
CL2	C1	sing	1.80Å	1.81Å
C1	C2	sing	1.51Å	1.53Å
C1	H1	sing	1.09Å	1.09Å
C2	O1	doub	1.21Å	1.21Å
C2	N1	sing	1.35Å	1.35Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.09Å
C6	C7	sing	1.38Å	1.46Å	Aromatic
C6	H6	sing	1.08Å	1.09Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.09Å
C8	C3	sing	1.39Å	1.38Å	Aromatic
C8	H8	sing	1.08Å	1.09Å
N1	C3	sing	1.40Å	1.38Å
N1	HN1	sing	0.97Å	1.03Å
C4	C3	doub	1.39Å	1.34Å	Aromatic
C4	H4	sing	1.08Å	1.09Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C1	CL2	110.0°	109.5°
CL1	C1	C2	110.0°	109.6°
CL1	C1	H1	109.9°	109.5°
CL2	C1	C2	105.0°	109.5°
CL2	C1	H1	109.0°	109.4°
C2	C1	H1	112.8°	109.4°
C1	C2	O1	123.1°	119.9°
C1	C2	N1	111.3°	120.0°
O1	C2	N1	125.6°	120.0°
C2	N1	C3	125.7°	120.0°
C2	N1	HN1	105.5°	120.0°
C6	C5	C4	113.9°	120.1°
C6	C5	H5	123.1°	120.0°
C5	C6	C7	121.8°	120.1°
C5	C6	H6	119.1°	120.0°
C4	C5	H5	123.0°	119.9°
C5	C4	C3	130.4°	120.0°
C5	C4	H4	114.9°	120.1°
C7	C6	H6	119.1°	119.9°
C6	C7	C8	115.5°	120.1°
C6	C7	H7	122.2°	120.0°
C8	C7	H7	122.3°	120.0°
C7	C8	C3	124.3°	120.0°
C7	C8	H8	117.8°	120.0°
C3	C8	H8	117.9°	120.0°
C8	C3	N1	123.2°	120.1°
C8	C3	C4	114.0°	119.8°
C3	N1	HN1	103.6°	120.0°
N1	C3	C4	122.7°	120.1°
C3	C4	H4	114.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C1	CL2	C2	118.4°	120.1°
CL1	C1	CL2	H1	120.6°	120.0°
CL1	C1	C2	H1	123.1°	120.0°
CL1	C1	C2	O1	68.8°	0.0°
CL1	C1	C2	N1	110.4°	180.0°
CL2	C1	C2	H1	118.6°	119.9°
CL2	C1	C2	O1	49.5°	120.0°
CL2	C1	C2	N1	131.2°	59.9°
C1	C2	O1	N1	179.1°	180.0°
C1	C2	N1	C3	176.5°	174.5°
C1	C2	N1	HN1	56.5°	5.5°
H1	C1	C2	O1	168.1°	120.1°
H1	C1	C2	N1	12.7°	60.0°
O1	C2	N1	C3	2.7°	5.5°
O1	C2	N1	HN1	122.7°	174.5°
C2	N1	C3	C8	32.1°	33.3°
C2	N1	C3	HN1	120.9°	180.0°
C2	N1	C3	C4	152.7°	146.4°
C6	C5	C4	H5	180.0°	179.8°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	2.9°	0.0°
C5	C6	C7	H7	177.0°	180.0°
C6	C5	C4	C3	0.9°	0.6°
C6	C5	C4	H4	179.2°	179.9°
C4	C5	C6	C7	2.8°	0.3°
C4	C5	C6	H6	177.2°	179.7°
C5	C4	C3	C8	0.9°	0.6°
C5	C4	C3	N1	176.6°	179.7°
C5	C4	C3	H4	180.0°	179.4°
H5	C5	C6	C7	177.2°	179.9°
H5	C5	C6	H6	2.8°	0.1°
H5	C5	C4	C3	179.2°	179.7°
H5	C5	C4	H4	0.8°	0.3°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C3	1.0°	0.1°
C6	C7	C8	H8	179.0°	180.0°
H6	C6	C7	C8	177.1°	180.0°
H6	C6	C7	H7	2.9°	0.0°
C7	C8	C3	H8	180.0°	179.9°
C7	C8	C3	N1	176.4°	180.0°
C7	C8	C3	C4	0.8°	0.3°
H7	C7	C8	C3	179.0°	180.0°
H7	C7	C8	H8	1.0°	0.1°
C8	C3	N1	C4	175.3°	179.7°
C8	C3	N1	HN1	88.8°	146.7°
C8	C3	C4	H4	179.1°	180.0°
H8	C8	C3	N1	3.6°	0.1°
H8	C8	C3	C4	179.2°	179.7°
N1	C3	C4	H4	3.4°	0.4°
HN1	N1	C3	C4	86.5°	33.7°

226262

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