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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.51Å	1.46Å
C4	C5	doub	1.34Å	1.36Å
C6	C5	sing	1.43Å	1.43Å
N	C6	trip	1.14Å	1.15Å
C5	C7	sing	1.48Å	1.48Å
C7	C8	doub	1.40Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.48Å	1.49Å
O1	C11	sing	1.35Å	1.30Å
C11	O2	doub	1.21Å	1.23Å
C12	C10	sing	1.40Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C7	C13	sing	1.40Å	1.39Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C4	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	130.8°	120.0°
C4	C3	H1	109.5°	109.5°
C4	C3	H2	109.5°	109.5°
C4	C3	H9	109.5°	109.5°
C3	C4	H3	114.6°	120.0°
C4	C5	C6	121.0°	120.0°
C4	C5	C7	124.3°	120.0°
C5	C4	H3	114.6°	120.0°
C5	C6	N	176.6°	180.0°
C6	C5	C7	114.7°	120.0°
C5	C7	C8	121.6°	120.0°
C5	C7	C13	120.0°	120.0°
C7	C8	C9	120.7°	120.0°
C8	C7	C13	118.4°	120.0°
C7	C8	H4	119.7°	120.0°
C8	C9	C10	120.5°	120.0°
C9	C8	H4	119.6°	120.0°
C8	C9	H5	119.7°	120.0°
C9	C10	C11	122.2°	120.0°
C9	C10	C12	118.6°	120.0°
C10	C9	H5	119.7°	120.0°
C10	C11	O1	116.1°	120.0°
C10	C11	O2	120.5°	120.0°
C11	C10	C12	119.2°	120.0°
O1	C11	O2	123.4°	120.0°
C11	O1	H6	109.5°	117.0°
C10	C12	C13	120.9°	120.0°
C10	C12	H7	119.5°	120.1°
C12	C13	C7	120.9°	120.1°
C13	C12	H7	119.5°	120.0°
C12	C13	H8	119.5°	120.0°
C7	C13	H8	119.6°	120.0°
H1	C3	H2	109.5°	109.4°
H1	C3	H9	109.5°	109.5°
H2	C3	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C3	C4	C5	C7	178.8°	180.0°
C4	C3	H1	H2	120.0°	120.0°
C4	C3	H1	H9	120.0°	120.0°
C4	C3	H2	H9	120.0°	120.0°
C4	C5	C6	C7	178.7°	180.0°
C4	C5	C6	N	173.2°	0.2°
C4	C5	C7	C8	25.6°	115.0°
C4	C5	C7	C13	156.7°	65.3°
C5	C4	C3	H1	180.0°	60.0°
C5	C4	C3	H2	60.0°	180.0°
C5	C4	C3	H9	60.0°	60.1°
C6	C5	C7	C8	155.8°	65.0°
C6	C5	C7	C13	21.9°	114.7°
C6	C5	C4	H3	179.8°	180.0°
N	C6	C5	C7	5.4°	179.7°
C5	C7	C8	C13	177.7°	179.7°
C5	C7	C8	C9	177.6°	180.0°
C5	C7	C13	C12	177.2°	180.0°
C7	C5	C4	H3	1.2°	0.0°
C5	C7	C8	H4	2.4°	0.0°
C5	C7	C13	H8	2.8°	0.0°
C7	C8	C9	H4	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.1°
C8	C7	C13	C12	0.5°	0.3°
C7	C8	C9	H5	179.9°	180.0°
C8	C7	C13	H8	179.5°	179.8°
C8	C9	C10	H5	180.0°	179.9°
C8	C9	C10	C11	177.1°	180.0°
C8	C9	C10	C12	0.4°	0.4°
C9	C8	C7	C13	0.1°	0.2°
C9	C10	C11	C12	177.5°	179.6°
C9	C10	C11	O1	2.6°	180.0°
C9	C10	C11	O2	176.4°	0.1°
C9	C10	C12	C13	0.8°	0.4°
C10	C9	C8	H4	179.9°	180.0°
C9	C10	C12	H7	179.2°	179.9°
C10	C11	O1	O2	178.9°	179.9°
C11	C10	C12	C13	176.8°	180.0°
C11	C10	C9	H5	2.9°	0.1°
C11	C10	C12	H7	3.2°	0.3°
C10	C11	O1	H6	178.9°	180.0°
O1	C11	C10	C12	179.9°	0.4°
O2	C11	C10	C12	1.1°	179.7°
O2	C11	O1	H6	0.0°	0.1°
C10	C12	C13	H7	180.0°	179.7°
C10	C12	C13	C7	0.9°	0.0°
C12	C10	C9	H5	179.6°	179.7°
C10	C12	C13	H8	179.1°	179.9°
C12	C13	C7	H8	180.0°	180.0°
C13	C7	C8	H4	179.8°	179.7°
C7	C13	C12	H7	179.1°	179.7°
H1	C3	H2	H9	120.0°	120.0°
H1	C3	C4	H3	0.0°	119.9°
H2	C3	C4	H3	120.0°	0.0°
H9	C3	C4	H3	120.0°	120.0°
H4	C8	C9	H5	0.1°	0.1°
H7	C12	C13	H8	0.9°	0.2°

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