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Summary Geometry Related PDB entries

KJU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	O12	sing	1.36Å	1.38Å
C4	C5	sing	1.39Å	1.38Å	Aromatic
C4	N8	sing	1.40Å	1.39Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	CL7	sing	1.74Å	1.72Å
N8	C9	sing	1.35Å	1.37Å
C9	O10	doub	1.21Å	1.22Å
C9	C11	sing	1.51Å	1.51Å
C11	O12	sing	1.43Å	1.42Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
N8	HN8	sing	0.97Å	1.00Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.2°	120.2°
C1	C2	C3	119.4°	119.9°
C2	C1	H1	120.4°	119.9°
C1	C2	H2	120.3°	120.0°
C1	C6	C5	122.0°	120.2°
C1	C6	CL7	119.0°	119.9°
C6	C1	H1	120.4°	119.9°
C2	C3	C4	120.4°	119.9°
C2	C3	O12	116.5°	120.6°
C3	C2	H2	120.3°	120.1°
C4	C3	O12	123.1°	119.5°
C3	C4	C5	121.1°	120.0°
C3	C4	N8	120.5°	119.3°
C3	O12	C11	116.6°	116.7°
C5	C4	N8	118.4°	120.7°
C4	C5	C6	117.8°	119.8°
C4	C5	H5	121.1°	120.1°
C4	N8	C9	121.5°	119.0°
C4	N8	HN8	119.3°	120.5°
C5	C6	CL7	119.0°	119.9°
C6	C5	H5	121.1°	120.1°
N8	C9	O10	122.6°	120.2°
N8	C9	C11	116.6°	119.7°
C9	N8	HN8	119.3°	120.5°
O10	C9	C11	120.8°	120.1°
C9	C11	O12	118.9°	109.6°
C9	C11	H11	107.1°	109.5°
C9	C11	H11A	107.1°	109.5°
O12	C11	H11	107.1°	109.4°
O12	C11	H11A	107.1°	109.4°
H11	C11	H11A	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	O12	179.1°	179.8°
C2	C1	C6	C5	0.7°	0.0°
C2	C1	C6	CL7	179.3°	180.0°
C6	C1	C2	C3	0.8°	0.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	CL7	179.9°	180.0°
C6	C1	C2	H2	179.2°	180.0°
C1	C6	C5	H5	179.9°	180.0°
C2	C3	C4	O12	178.8°	179.9°
C2	C3	C4	C5	0.4°	0.1°
C2	C3	C4	N8	180.0°	179.9°
C2	C3	O12	C11	171.2°	147.2°
C3	C2	C1	H1	179.2°	179.7°
C3	C4	C5	N8	179.6°	180.0°
C3	C4	C5	C6	0.5°	0.1°
C3	C4	N8	C9	1.6°	15.5°
C4	C3	O12	C11	10.0°	32.7°
C4	C3	C2	H2	179.8°	179.9°
C3	C4	C5	H5	179.5°	180.0°
C3	C4	N8	HN8	178.4°	164.5°
O12	C3	C4	C5	178.3°	179.8°
O12	C3	C4	N8	1.3°	0.2°
C3	O12	C11	C9	18.5°	46.4°
O12	C3	C2	H2	0.9°	0.2°
C3	O12	C11	H11	102.8°	73.7°
C3	O12	C11	H11A	139.8°	166.4°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	CL7	180.0°	180.0°
C5	C4	N8	C9	178.0°	164.5°
C5	C4	N8	HN8	2.0°	15.5°
N8	C4	C5	C6	179.9°	179.9°
C4	N8	C9	HN8	180.0°	179.9°
C4	N8	C9	O10	172.4°	178.3°
C4	N8	C9	C11	10.1°	1.7°
N8	C4	C5	H5	0.1°	0.0°
C5	C6	C1	H1	179.3°	179.7°
CL7	C6	C1	H1	0.7°	0.3°
CL7	C6	C5	H5	0.0°	0.0°
N8	C9	O10	C11	177.5°	180.0°
N8	C9	C11	O12	18.8°	31.3°
N8	C9	C11	H11	102.5°	88.7°
N8	C9	C11	H11A	140.2°	151.4°
O10	C9	C11	O12	163.6°	148.7°
O10	C9	N8	HN8	7.6°	1.8°
O10	C9	C11	H11	75.1°	91.3°
O10	C9	C11	H11A	42.2°	28.6°
C9	C11	O12	H11	121.3°	120.0°
C9	C11	O12	H11A	121.3°	120.1°
C11	C9	N8	HN8	169.9°	178.3°
C9	C11	H11	H11A	115.7°	120.0°
O12	C11	H11	H11A	115.8°	119.9°
H1	C1	C2	H2	0.8°	0.3°

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