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Summary Geometry Related PDB entries

MB1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	N2	doub	1.22Å	1.42Å
N2	O4	sing	1.22Å	1.41Å
N2	C2	sing	1.48Å	1.50Å
C2	C1	doub	1.38Å	1.42Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.41Å	Aromatic
C6	C5	doub	1.38Å	1.42Å	Aromatic
C4	C5	sing	1.38Å	1.42Å	Aromatic
C4	S1	sing	1.76Å	1.78Å
C5	CL	sing	1.74Å	1.70Å
N1	S1	sing	1.66Å	1.57Å
O1	S1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.44Å
N1	HN11	sing	0.97Å	1.00Å
N1	HN12	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	N2	O4	120.3°	120.0°
O3	N2	C2	120.0°	120.0°
O4	N2	C2	119.8°	120.0°
N2	C2	C1	120.6°	120.0°
N2	C2	C3	118.8°	120.0°
C1	C2	C3	120.6°	120.1°
C2	C1	C6	119.2°	120.0°
C2	C1	H1	120.4°	120.0°
C2	C3	C4	120.1°	120.0°
C2	C3	H3	119.9°	120.0°
C1	C6	C5	120.6°	119.9°
C6	C1	H1	120.4°	119.9°
C1	C6	H6	119.7°	120.0°
C3	C4	C5	120.4°	120.0°
C3	C4	S1	117.1°	120.0°
C4	C3	H3	120.0°	120.0°
C6	C5	C4	119.1°	120.0°
C6	C5	CL	120.3°	120.0°
C5	C6	H6	119.7°	120.0°
C5	C4	S1	122.5°	120.0°
C4	C5	CL	120.6°	120.1°
C4	S1	N1	109.3°	107.2°
C4	S1	O1	105.0°	106.4°
C4	S1	O2	107.6°	106.4°
N1	S1	O1	108.5°	106.4°
N1	S1	O2	107.3°	106.4°
S1	N1	HN11	109.5°	120.0°
S1	N1	HN12	109.5°	120.0°
O1	S1	O2	118.9°	123.2°
HN11	N1	HN12	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	N2	O4	C2	178.4°	179.9°
O3	N2	C2	C1	41.9°	180.0°
O3	N2	C2	C3	137.4°	0.0°
O4	N2	C2	C1	139.7°	0.0°
O4	N2	C2	C3	41.0°	179.9°
N2	C2	C1	C3	179.4°	180.0°
N2	C2	C1	C6	179.3°	180.0°
N2	C2	C3	C4	179.3°	180.0°
N2	C2	C1	H1	0.7°	0.3°
N2	C2	C3	H3	0.7°	0.1°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	C5	0.1°	0.0°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	H6	179.9°	179.7°
C3	C2	C1	C6	0.1°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	S1	179.5°	180.0°
C3	C2	C1	H1	179.9°	179.7°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	C4	0.2°	0.0°
C1	C6	C5	CL	179.6°	180.0°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	S1	179.4°	179.9°
C3	C4	C5	CL	179.6°	180.0°
C3	C4	S1	N1	5.5°	115.0°
C3	C4	S1	O1	110.7°	1.5°
C3	C4	S1	O2	121.7°	131.4°
C6	C5	C4	CL	179.8°	180.0°
C6	C5	C4	S1	179.6°	180.0°
C5	C6	C1	H1	179.9°	179.7°
C5	C4	S1	N1	175.1°	65.1°
C5	C4	S1	O1	68.7°	178.6°
C5	C4	S1	O2	58.9°	48.5°
C5	C4	C3	H3	179.9°	180.0°
C4	C5	C6	H6	179.8°	179.7°
S1	C4	C5	CL	0.2°	0.1°
C4	S1	N1	O1	113.9°	113.5°
C4	S1	N1	O2	116.4°	113.5°
C4	S1	O1	O2	120.3°	123.0°
C4	S1	N1	HN11	25.0°	90.0°
C4	S1	N1	HN12	95.0°	90.0°
S1	C4	C3	H3	0.5°	0.1°
CL	C5	C6	H6	0.4°	0.3°
N1	S1	O1	O2	122.9°	123.0°
S1	N1	HN11	HN12	120.0°	180.0°
O1	S1	N1	HN11	88.9°	23.5°
O1	S1	N1	HN12	151.1°	156.5°
O2	S1	N1	HN11	141.5°	156.5°
O2	S1	N1	HN12	21.5°	23.5°
H1	C1	C6	H6	0.1°	0.0°

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