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Summary Geometry Related PDB entries

GBS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	O	doub	1.22Å	1.21Å
C6	C5	sing	1.47Å	1.49Å
C5	C	doub	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
C	C1	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C1	C2	doub	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C2	N2	sing	1.39Å	1.42Å
N2	C18	sing	1.38Å	1.34Å
C18	N4	doub	1.30Å	1.34Å
C18	N3	sing	1.38Å	1.33Å
C6	O1	sing	1.35Å	1.47Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
N4	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
N3	H6	sing	0.97Å	1.00Å
N3	H7	sing	0.97Å	1.00Å
C	H8	sing	1.08Å	1.08Å
O1	H9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C6	C5	123.8°	120.0°
O	C6	O1	99.6°	120.0°
C6	C5	C	121.5°	120.1°
C6	C5	C4	119.8°	120.1°
C5	C6	O1	134.2°	120.0°
C	C5	C4	118.6°	119.8°
C5	C	C1	120.7°	119.9°
C5	C	H8	119.7°	120.1°
C5	C4	C3	120.8°	120.0°
C5	C4	H2	119.6°	120.1°
C	C1	C2	120.4°	120.0°
C	C1	H3	119.8°	120.0°
C1	C	H8	119.7°	120.0°
C4	C3	C2	120.4°	120.0°
C4	C3	H1	119.8°	120.0°
C3	C4	H2	119.6°	120.0°
C1	C2	C3	119.0°	120.2°
C1	C2	N2	123.3°	119.9°
C2	C1	H3	119.8°	120.0°
C3	C2	N2	117.6°	119.9°
C2	C3	H1	119.8°	120.0°
C2	N2	C18	124.8°	120.0°
C2	N2	H5	117.6°	120.0°
N2	C18	N4	126.1°	120.1°
N2	C18	N3	115.9°	120.0°
C18	N2	H5	117.6°	120.0°
N4	C18	N3	117.9°	120.0°
C18	N4	H4	112.0°	120.0°
C18	N3	H6	120.0°	120.0°
C18	N3	H7	120.0°	120.0°
C6	O1	H9	109.5°	117.0°
H6	N3	H7	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C6	C5	O1	158.7°	180.0°
O	C6	C5	C	140.0°	0.0°
O	C6	C5	C4	36.3°	179.7°
O	C6	O1	H9	0.0°	0.0°
C6	C5	C	C4	176.4°	179.7°
C6	C5	C	C1	175.1°	180.0°
C6	C5	C4	C3	175.2°	179.9°
C6	C5	C4	H2	4.8°	0.1°
C6	C5	C	H8	4.9°	0.0°
C5	C6	O1	H9	162.2°	180.0°
C5	C	C1	H8	180.0°	179.9°
C	C5	C4	C3	1.2°	0.3°
C5	C	C1	C2	0.6°	0.0°
C	C5	C6	O1	18.7°	180.0°
C	C5	C4	H2	178.8°	179.8°
C5	C	C1	H3	179.4°	180.0°
C4	C5	C	C1	1.3°	0.3°
C5	C4	C3	H2	180.0°	179.9°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	O1	165.0°	0.3°
C5	C4	C3	H1	179.5°	180.0°
C4	C5	C	H8	178.7°	179.7°
C	C1	C2	H3	180.0°	180.0°
C	C1	C2	C3	0.2°	0.2°
C	C1	C2	N2	176.7°	180.0°
C4	C3	C2	C1	0.2°	0.3°
C4	C3	C2	H1	180.0°	179.9°
C4	C3	C2	N2	177.0°	180.0°
C1	C2	C3	N2	176.8°	179.7°
C1	C2	N2	C18	32.4°	141.2°
C1	C2	C3	H1	179.8°	179.8°
C1	C2	N2	H5	147.6°	38.8°
C2	C1	C	H8	179.4°	179.9°
C3	C2	N2	C18	151.0°	38.5°
C2	C3	C4	H2	179.5°	179.9°
C3	C2	C1	H3	179.8°	179.7°
C3	C2	N2	H5	29.0°	141.5°
C2	N2	C18	H5	180.0°	180.0°
C2	N2	C18	N4	6.9°	5.6°
C2	N2	C18	N3	172.6°	174.3°
N2	C2	C3	H1	3.0°	0.1°
N2	C2	C1	H3	3.3°	0.0°
N2	C18	N4	N3	179.5°	180.0°
N2	C18	N4	H4	179.5°	180.0°
N2	C18	N3	H6	179.6°	180.0°
N2	C18	N3	H7	0.5°	0.1°
N4	C18	N2	H5	173.1°	174.4°
N4	C18	N3	H6	0.0°	0.1°
N4	C18	N3	H7	180.0°	180.0°
N3	C18	N4	H4	0.0°	0.1°
N3	C18	N2	H5	7.4°	5.7°
C18	N3	H6	H7	180.0°	179.9°
H1	C3	C4	H2	0.5°	0.0°
H3	C1	C	H8	0.6°	0.1°

220472

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