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Summary Geometry Related PDB entries

TJD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.25Å
C10	O3	sing	1.45Å	1.47Å
C1	N1	sing	1.34Å	1.35Å
C1	N2	sing	1.34Å	1.38Å
N1	C2	doub	1.32Å	1.37Å
O3	C3	sing	1.35Å	1.47Å
N2	C4	sing	1.38Å	1.38Å
C2	C3	sing	1.49Å	1.50Å
C2	C5	sing	1.47Å	1.50Å
C3	O2	doub	1.21Å	1.23Å
C4	C5	doub	1.41Å	1.40Å	Aromatic
C4	C9	sing	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.40Å	Aromatic
C6	C7	doub	1.37Å	1.38Å	Aromatic
C8	C7	sing	1.39Å	1.37Å	Aromatic
N2	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	116.2°	118.6°
O1	C1	N2	122.4°	118.6°
C10	O3	C3	125.5°	117.0°
O3	C10	H6	109.5°	109.5°
O3	C10	H7	109.4°	109.5°
O3	C10	H8	109.4°	109.5°
N1	C1	N2	121.4°	122.8°
C1	N1	C2	120.2°	121.8°
C1	N2	C4	122.5°	120.2°
C1	N2	H1	118.7°	119.9°
N1	C2	C3	119.6°	120.8°
N1	C2	C5	119.6°	118.5°
O3	C3	C2	119.4°	120.0°
O3	C3	O2	121.2°	120.0°
N2	C4	C5	118.7°	118.5°
N2	C4	C9	123.0°	122.0°
C4	N2	H1	118.7°	119.9°
C3	C2	C5	120.8°	120.7°
C2	C3	O2	119.4°	120.0°
C2	C5	C4	117.5°	118.2°
C2	C5	C6	122.0°	122.0°
C5	C4	C9	118.3°	119.6°
C4	C5	C6	120.4°	119.8°
C4	C9	C8	120.9°	119.5°
C4	C9	H5	119.6°	120.2°
C5	C6	C7	120.1°	119.6°
C5	C6	H2	119.9°	120.2°
C9	C8	C7	119.7°	120.8°
C9	C8	H4	120.2°	119.6°
C8	C9	H5	119.6°	120.2°
C6	C7	C8	120.4°	120.7°
C7	C6	H2	119.9°	120.3°
C6	C7	H3	119.8°	119.6°
C8	C7	H3	119.8°	119.7°
C7	C8	H4	120.2°	119.6°
H6	C10	H7	109.5°	109.4°
H6	C10	H8	109.5°	109.5°
H7	C10	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	N2	179.7°	180.0°
O1	C1	N1	C2	179.1°	180.0°
O1	C1	N2	C4	177.9°	180.0°
O1	C1	N2	H1	2.0°	0.0°
C10	O3	C3	C2	0.8°	180.0°
C10	O3	C3	O2	179.7°	0.0°
O3	C10	H6	H7	120.0°	120.1°
O3	C10	H6	H8	120.0°	120.0°
O3	C10	H7	H8	120.0°	120.0°
N1	C1	N2	C4	1.7°	0.0°
C1	N1	C2	C3	179.0°	180.0°
C1	N1	C2	C5	0.7°	0.1°
N1	C1	N2	H1	178.3°	180.0°
N2	C1	N1	C2	0.6°	0.1°
C1	N2	C4	H1	180.0°	180.0°
C1	N2	C4	C5	3.0°	0.0°
C1	N2	C4	C9	179.2°	180.0°
N1	C2	C3	O3	69.6°	5.6°
N1	C2	C3	C5	179.7°	180.0°
N1	C2	C3	O2	110.8°	174.4°
N1	C2	C5	C4	1.9°	0.0°
N1	C2	C5	C6	178.5°	180.0°
O3	C3	C2	O2	179.6°	180.0°
O3	C3	C2	C5	110.1°	174.4°
C3	O3	C10	H6	180.0°	180.0°
C3	O3	C10	H7	60.0°	59.9°
C3	O3	C10	H8	60.0°	60.0°
N2	C4	C5	C2	2.9°	0.0°
N2	C4	C5	C9	177.9°	180.0°
N2	C4	C5	C6	179.7°	180.0°
N2	C4	C9	C8	177.1°	180.0°
N2	C4	C9	H5	2.9°	0.0°
C3	C2	C5	C4	177.8°	180.0°
C3	C2	C5	C6	1.2°	0.0°
C5	C2	C3	O2	69.5°	5.6°
C2	C5	C4	C6	176.7°	180.0°
C2	C5	C4	C9	179.1°	180.0°
C2	C5	C6	C7	178.6°	180.0°
C2	C5	C6	H2	1.4°	0.0°
C5	C4	C9	C8	0.8°	0.0°
C4	C5	C6	C7	4.8°	0.0°
C5	C4	N2	H1	177.0°	180.0°
C4	C5	C6	H2	175.2°	179.9°
C5	C4	C9	H5	179.3°	180.0°
C9	C4	C5	C6	2.4°	0.0°
C4	C9	C8	H5	180.0°	180.0°
C4	C9	C8	C7	1.5°	0.0°
C9	C4	N2	H1	0.8°	0.0°
C4	C9	C8	H4	178.5°	180.0°
C5	C6	C7	H2	180.0°	180.0°
C5	C6	C7	C8	4.0°	0.0°
C5	C6	C7	H3	176.0°	180.0°
C9	C8	C7	C6	0.9°	0.0°
C9	C8	C7	H4	180.0°	179.9°
C9	C8	C7	H3	179.1°	179.9°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	H4	179.1°	179.9°
C8	C7	C6	H2	175.9°	179.9°
C7	C8	C9	H5	178.5°	180.0°
H2	C6	C7	H3	4.0°	0.0°
H3	C7	C8	H4	0.8°	0.0°
H4	C8	C9	H5	1.5°	0.1°
H6	C10	H7	H8	120.0°	119.9°

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