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Summary Geometry Related PDB entries

F0O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C1	doub	1.22Å	1.37Å
O12	C1	sing	1.35Å	1.40Å
C1	C4	sing	1.46Å	1.52Å
C4	S1	sing	1.76Å	1.71Å	Aromatic
C4	C3	doub	1.37Å	1.40Å	Aromatic
S1	C2	sing	1.71Å	1.71Å	Aromatic
C3	N1	sing	1.31Å	1.35Å	Aromatic
N1	C2	doub	1.30Å	1.33Å	Aromatic
C2	CL2	sing	1.74Å	1.77Å
C3	H3	sing	1.08Å	1.08Å
O12	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C1	O12	114.7°	120.0°
O11	C1	C4	110.4°	120.0°
O12	C1	C4	109.8°	120.0°
C1	O12	H1	109.5°	117.0°
C1	C4	S1	131.0°	126.1°
C1	C4	C3	122.8°	126.2°
S1	C4	C3	106.2°	107.7°
C4	S1	C2	95.0°	90.4°
C4	C3	N1	114.2°	113.9°
C4	C3	H3	122.9°	123.0°
S1	C2	N1	108.3°	110.5°
S1	C2	CL2	129.3°	124.7°
C3	N1	C2	116.3°	117.5°
N1	C3	H3	122.9°	123.1°
N1	C2	CL2	122.4°	124.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C1	O12	C4	125.0°	180.0°
O11	C1	C4	S1	42.2°	179.9°
O11	C1	C4	C3	139.9°	0.0°
O11	C1	O12	H1	0.0°	0.0°
O12	C1	C4	S1	169.6°	0.0°
O12	C1	C4	C3	12.5°	180.0°
C1	C4	S1	C3	178.1°	179.9°
C1	C4	S1	C2	177.8°	179.9°
C1	C4	C3	N1	178.1°	180.0°
C1	C4	C3	H3	1.9°	0.2°
C4	C1	O12	H1	125.0°	180.0°
S1	C4	C3	N1	0.3°	0.1°
C4	S1	C2	N1	0.4°	0.3°
C4	S1	C2	CL2	179.9°	179.9°
S1	C4	C3	H3	179.7°	179.8°
C3	C4	S1	C2	0.4°	0.2°
C4	C3	N1	H3	180.0°	179.8°
C4	C3	N1	C2	0.0°	0.2°
S1	C2	N1	C3	0.3°	0.4°
S1	C2	N1	CL2	179.7°	179.6°
C3	N1	C2	CL2	180.0°	180.0°
C2	N1	C3	H3	180.0°	180.0°

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PDB entries from 2024-06-19

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