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Summary Geometry Related PDB entries

C21

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O8	C6	doub	1.22Å	1.25Å
C6	O7	sing	1.35Å	1.25Å
C6	C4	sing	1.46Å	1.49Å
O7	HO7	sing	0.97Å	0.95Å
C4	S5	sing	1.78Å	1.72Å	Aromatic
C4	C3	doub	1.39Å	1.39Å	Aromatic
S5	C1	sing	1.73Å	1.72Å	Aromatic
C3	C2	sing	1.37Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	doub	1.36Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O8	C6	O7	121.7°	120.0°
O8	C6	C4	119.1°	120.0°
O7	C6	C4	119.2°	120.0°
C6	O7	HO7	109.5°	120.0°
C6	C4	S5	115.5°	129.1°
C6	C4	C3	134.8°	129.1°
S5	C4	C3	109.7°	101.8°
C4	S5	C1	94.0°	98.7°
C4	C3	C2	112.8°	117.1°
C4	C3	H3	123.6°	121.4°
S5	C1	C2	109.2°	103.2°
S5	C1	H1	125.4°	128.4°
C2	C3	H3	123.6°	121.5°
C3	C2	C1	114.3°	119.2°
C3	C2	H2	122.8°	120.4°
C1	C2	H2	122.9°	120.4°
C2	C1	H1	125.4°	128.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O8	C6	O7	C4	179.9°	180.0°
O8	C6	O7	HO7	0.0°	0.0°
O8	C6	C4	S5	0.7°	180.0°
O8	C6	C4	C3	179.7°	0.3°
O7	C6	C4	S5	179.2°	0.0°
O7	C6	C4	C3	0.4°	179.7°
C4	C6	O7	HO7	179.9°	180.0°
C6	C4	S5	C3	179.7°	179.8°
C6	C4	S5	C1	179.9°	180.0°
C6	C4	C3	C2	179.9°	179.8°
C6	C4	C3	H3	0.1°	0.3°
S5	C4	C3	C2	0.3°	0.5°
S5	C4	C3	H3	179.7°	179.9°
C4	S5	C1	C2	0.1°	0.0°
C4	S5	C1	H1	179.8°	180.0°
C3	C4	S5	C1	0.3°	0.3°
C4	C3	C2	H3	180.0°	179.5°
C4	C3	C2	C1	0.2°	0.5°
C4	C3	C2	H2	179.8°	179.7°
S5	C1	C2	C3	0.0°	0.3°
S5	C1	C2	H1	180.0°	180.0°
S5	C1	C2	H2	180.0°	180.0°
C3	C2	C1	H2	180.0°	179.7°
C3	C2	C1	H1	180.0°	179.7°
H3	C3	C2	C1	179.8°	180.0°
H3	C3	C2	H2	0.2°	0.2°
H2	C2	C1	H1	0.0°	0.0°

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PDB entries from 2026-03-18

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