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Summary Geometry Related PDB entries

A1AJ7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.51Å
O	C1	sing	1.43Å	1.43Å
C2	O	sing	1.36Å	1.37Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.40Å	1.40Å	Aromatic
C7	C2	sing	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.43Å	1.44Å
N	C8	trip	1.14Å	1.14Å
C1	C9	sing	1.51Å	1.53Å
C9	O1	doub	1.21Å	1.23Å
N1	C9	sing	1.35Å	1.33Å
N1	H9	sing	0.97Å	1.00Å
N1	H8	sing	0.97Å	1.00Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	106.5°	109.5°
C	C1	C9	110.2°	109.5°
C	C1	H3	109.7°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.4°
C1	C	H	109.5°	109.5°
C1	O	C2	118.8°	117.0°
O	C1	C9	110.0°	109.5°
O	C1	H3	110.9°	109.4°
O	C2	C3	125.1°	120.2°
O	C2	C7	115.0°	120.1°
C2	C3	C4	119.9°	120.1°
C3	C2	C7	119.8°	119.7°
C2	C3	H4	120.1°	119.9°
C3	C4	C5	120.5°	120.4°
C3	C4	H5	119.8°	119.8°
C4	C3	H4	120.0°	119.9°
C4	C5	C6	120.3°	120.3°
C5	C4	H5	119.8°	119.8°
C4	C5	H6	119.8°	119.8°
C5	C6	C7	120.1°	119.9°
C6	C5	H6	119.9°	119.9°
C5	C6	H7	119.9°	120.0°
C6	C7	C2	119.4°	119.6°
C6	C7	C8	120.6°	120.2°
C7	C6	H7	119.9°	120.1°
C2	C7	C8	120.0°	120.2°
C7	C8	N	178.0°	180.0°
C1	C9	O1	119.0°	120.0°
C1	C9	N1	117.5°	120.1°
C9	C1	H3	109.5°	109.4°
O1	C9	N1	123.4°	119.9°
C9	N1	H9	120.0°	120.0°
C9	N1	H8	120.0°	120.0°
H9	N1	H8	120.0°	120.0°
H2	C	H1	109.5°	109.5°
H2	C	H	109.5°	109.4°
H1	C	H	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	C9	119.4°	120.0°
C	C1	O	H3	119.3°	120.0°
C	C1	O	C2	140.0°	85.1°
C	C1	C9	H3	120.8°	120.0°
C	C1	C9	O1	58.7°	115.0°
C	C1	C9	N1	120.3°	65.0°
C1	C	H2	H1	120.0°	120.0°
C1	C	H2	H	120.0°	120.0°
C1	C	H1	H	120.0°	120.0°
C1	O	C2	C3	27.6°	5.5°
C1	O	C2	C7	155.8°	174.2°
O	C1	C9	H3	122.1°	120.0°
O	C1	C9	O1	175.8°	5.0°
O	C1	C9	N1	3.2°	175.0°
O	C1	C	H2	180.0°	60.0°
O	C1	C	H1	60.0°	60.0°
O	C1	C	H	60.0°	180.0°
O	C2	C3	C7	176.4°	179.7°
O	C2	C3	C4	175.7°	179.7°
O	C2	C7	C6	174.6°	180.0°
O	C2	C7	C8	6.8°	0.0°
C2	O	C1	C9	100.6°	154.9°
C2	O	C1	H3	20.7°	34.9°
O	C2	C3	H4	4.3°	0.2°
C2	C3	C4	H4	180.0°	179.5°
C2	C3	C4	C5	0.9°	0.6°
C3	C2	C7	C6	2.2°	0.3°
C3	C2	C7	C8	176.4°	179.7°
C2	C3	C4	H5	179.1°	179.8°
C3	C4	C5	H5	180.0°	179.7°
C3	C4	C5	C6	1.0°	0.4°
C4	C3	C2	C7	0.7°	0.5°
C3	C4	C5	H6	179.0°	179.8°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	C7	0.6°	0.1°
C4	C5	C6	H7	179.4°	179.9°
C5	C4	C3	H4	179.1°	180.0°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C2	2.1°	0.1°
C5	C6	C7	C8	176.4°	179.9°
C6	C5	C4	H5	179.0°	180.0°
C6	C7	C2	C8	178.6°	180.0°
C6	C7	C8	N	3.9°	19.7°
C7	C6	C5	H6	179.4°	180.0°
C2	C7	C8	N	177.6°	160.3°
C2	C7	C6	H7	177.8°	179.9°
C7	C2	C3	H4	179.3°	180.0°
C8	C7	C6	H7	3.6°	0.1°
C1	C9	O1	N1	178.9°	180.0°
C1	C9	N1	H9	179.0°	180.0°
C1	C9	N1	H8	1.1°	0.2°
C9	C1	C	H2	60.8°	179.9°
C9	C1	C	H1	179.2°	60.0°
C9	C1	C	H	59.3°	60.0°
O1	C9	N1	H9	0.0°	0.0°
O1	C9	N1	H8	180.0°	179.8°
O1	C9	C1	H3	62.1°	125.0°
C9	N1	H9	H8	180.0°	179.8°
N1	C9	C1	H3	118.9°	55.0°
H5	C4	C5	H6	1.0°	0.1°
H5	C4	C3	H4	0.9°	0.3°
H6	C5	C6	H7	0.6°	0.0°
H3	C1	C	H2	59.9°	59.9°
H3	C1	C	H1	60.1°	180.0°
H3	C1	C	H	179.9°	60.0°
H2	C	H1	H	120.0°	120.0°

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