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Summary Geometry Related PDB entries

295

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	doub	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C	C5	sing	1.38Å	1.39Å	Aromatic
C	H	sing	1.08Å	1.08Å
C5	F1	sing	1.35Å	1.30Å
C5	C4	doub	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C2	C3	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C6	C2	sing	1.51Å	1.52Å
C7	C6	sing	1.53Å	1.52Å
C6	O4	sing	1.43Å	1.53Å
C6	H6	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
O3	C7	sing	1.43Å	1.42Å
C8	C7	sing	1.51Å	1.51Å
C7	H7	sing	1.09Å	1.10Å
O1	C8	doub	1.21Å	1.49Å
C8	O	sing	1.34Å	1.24Å
O	HO	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	121.1°	120.0°
C	C1	H1	119.5°	120.0°
C1	C	C5	120.5°	120.0°
C1	C	H	119.8°	120.0°
C2	C1	H1	119.4°	120.0°
C1	C2	C3	117.6°	120.1°
C1	C2	C6	122.4°	120.0°
C5	C	H	119.7°	120.0°
C	C5	F1	120.4°	120.0°
C	C5	C4	119.2°	120.0°
F1	C5	C4	120.4°	120.0°
C5	C4	C3	119.9°	119.9°
C5	C4	H4	120.0°	120.1°
C3	C4	H4	120.1°	120.0°
C4	C3	C2	121.7°	120.0°
C4	C3	H3	119.2°	120.0°
C2	C3	H3	119.2°	120.0°
C3	C2	C6	120.0°	120.0°
C2	C6	C7	109.5°	109.4°
C2	C6	O4	108.7°	109.5°
C2	C6	H6	110.0°	109.5°
C7	C6	O4	109.5°	109.5°
C7	C6	H6	109.2°	109.5°
C6	C7	O3	109.4°	109.5°
C6	C7	C8	109.5°	109.5°
C6	C7	H7	109.0°	109.5°
O4	C6	H6	110.0°	109.5°
C6	O4	HO4	109.5°	114.1°
O3	C7	C8	108.1°	109.5°
O3	C7	H7	110.5°	109.4°
C7	O3	HO3	109.5°	114.0°
C8	C7	H7	110.3°	109.5°
C7	C8	O1	115.3°	120.0°
C7	C8	O	124.5°	119.9°
O1	C8	O	120.2°	120.0°
C8	O	HO	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	H1	180.0°	179.7°
C1	C	C5	H	180.0°	179.9°
C1	C	C5	F1	180.0°	179.9°
C1	C	C5	C4	0.0°	0.0°
C	C1	C2	C3	0.4°	0.0°
C	C1	C2	C6	179.9°	180.0°
C2	C1	C	C5	0.2°	0.0°
C2	C1	C	H	179.8°	179.9°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	C6	179.8°	180.0°
C1	C2	C3	H3	179.7°	180.0°
C1	C2	C6	C7	10.8°	100.0°
C1	C2	C6	O4	130.4°	140.0°
C1	C2	C6	H6	109.2°	20.0°
H1	C1	C	C5	179.7°	179.7°
H1	C1	C	H	0.3°	0.4°
H1	C1	C2	C3	179.6°	179.7°
H1	C1	C2	C6	0.2°	0.3°
C	C5	F1	C4	180.0°	180.0°
C	C5	C4	C3	0.0°	0.0°
C	C5	C4	H4	180.0°	180.0°
H	C	C5	F1	0.0°	0.0°
H	C	C5	C4	180.0°	179.9°
F1	C5	C4	C3	180.0°	180.0°
F1	C5	C4	H4	0.0°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	H3	179.9°	180.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C6	179.9°	180.0°
H4	C4	C3	C2	179.9°	180.0°
H4	C4	C3	H3	0.1°	0.0°
C3	C2	C6	C7	169.0°	80.0°
C3	C2	C6	O4	49.4°	39.9°
C3	C2	C6	H6	71.0°	160.0°
H3	C3	C2	C6	0.1°	0.1°
C2	C6	C7	O4	119.1°	120.0°
C2	C6	C7	H6	120.5°	120.0°
C2	C6	O4	H6	120.4°	120.0°
C2	C6	O4	HO4	35.4°	60.0°
C2	C6	C7	O3	107.1°	60.0°
C2	C6	C7	C8	134.6°	180.0°
C2	C6	C7	H7	13.8°	60.0°
C7	C6	O4	H6	120.0°	120.0°
C7	C6	O4	HO4	155.0°	60.0°
C6	C7	O3	C8	119.2°	120.0°
C6	C7	O3	H7	120.0°	120.0°
C6	C7	C8	H7	120.0°	120.0°
C6	C7	C8	O1	163.2°	115.0°
C6	C7	C8	O	17.4°	65.0°
C6	C7	O3	HO3	169.4°	59.9°
O4	C6	C7	O3	133.8°	180.0°
O4	C6	C7	C8	15.5°	60.1°
O4	C6	C7	H7	105.3°	60.0°
H6	C6	O4	HO4	85.1°	180.0°
H6	C6	C7	O3	13.4°	60.0°
H6	C6	C7	C8	104.9°	60.0°
H6	C6	C7	H7	134.3°	180.0°
O3	C7	C8	H7	120.9°	119.9°
O3	C7	C8	O1	77.7°	5.0°
O3	C7	C8	O	101.8°	175.0°
C7	C8	O1	O	179.5°	180.0°
C7	C8	O	HO	179.4°	180.0°
C8	C7	O3	HO3	71.4°	60.1°
H7	C7	C8	O1	43.2°	125.0°
H7	C7	C8	O	137.3°	55.1°
H7	C7	O3	HO3	49.4°	180.0°
O1	C8	O	HO	0.0°	0.0°

226262

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