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Summary Geometry Related PDB entries

A1AXB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.43Å
O1	C2	sing	1.36Å	1.36Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C5	CL1	sing	1.74Å	1.74Å
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	N1	sing	1.40Å	1.42Å
N1	C8	sing	1.35Å	1.35Å
C8	N2	sing	1.35Å	1.33Å
C8	S1	doub	1.71Å	1.70Å
C2	C7	sing	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
N2	H8	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	117.0°	117.0°
O1	C1	H3	109.5°	109.5°
O1	C1	H2	109.5°	109.5°
O1	C1	H1	109.5°	109.5°
O1	C2	C3	124.4°	120.1°
O1	C2	C7	115.5°	120.0°
C2	C3	C4	120.3°	120.0°
C3	C2	C7	120.1°	119.9°
C2	C3	H4	119.8°	120.0°
C3	C4	C5	119.2°	120.1°
C3	C4	H5	120.4°	119.9°
C4	C3	H4	119.8°	120.0°
C4	C5	CL1	118.4°	119.9°
C4	C5	C6	121.8°	120.1°
C5	C4	H5	120.4°	119.9°
CL1	C5	C6	119.8°	120.0°
C5	C6	C7	119.2°	120.0°
C5	C6	H6	120.4°	120.0°
C6	C7	N1	125.2°	120.1°
C6	C7	C2	119.3°	119.8°
C7	C6	H6	120.4°	120.1°
C7	N1	C8	136.1°	120.0°
N1	C7	C2	115.4°	120.1°
C7	N1	H7	111.9°	120.0°
N1	C8	N2	117.1°	120.0°
N1	C8	S1	122.0°	120.0°
C8	N1	H7	111.9°	120.0°
N2	C8	S1	120.9°	120.0°
C8	N2	H8	120.0°	120.0°
C8	N2	H9	120.0°	120.0°
H3	C1	H2	109.5°	109.4°
H3	C1	H1	109.5°	109.4°
H2	C1	H1	109.4°	109.5°
H8	N2	H9	120.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	3.8°	0.0°
C1	O1	C2	C7	175.2°	179.7°
O1	C1	H3	H2	120.0°	120.0°
O1	C1	H3	H1	120.0°	120.0°
O1	C1	H2	H1	120.0°	120.1°
O1	C2	C3	C7	178.9°	179.6°
O1	C2	C3	C4	179.5°	180.0°
O1	C2	C7	C6	179.3°	180.0°
O1	C2	C7	N1	0.1°	0.1°
C2	O1	C1	H3	180.0°	60.0°
C2	O1	C1	H2	60.0°	179.9°
C2	O1	C1	H1	60.0°	60.0°
O1	C2	C3	H4	0.5°	0.3°
C2	C3	C4	H4	180.0°	179.8°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	C7	C6	0.3°	0.3°
C3	C2	C7	N1	178.9°	179.7°
C2	C3	C4	H5	179.7°	180.0°
C3	C4	C5	H5	180.0°	179.9°
C3	C4	C5	CL1	179.6°	180.0°
C3	C4	C5	C6	0.4°	0.2°
C4	C3	C2	C7	0.6°	0.3°
C4	C5	CL1	C6	179.2°	179.8°
C4	C5	C6	C7	0.7°	0.2°
C4	C5	C6	H6	179.3°	179.8°
C5	C4	C3	H4	179.7°	179.8°
CL1	C5	C6	C7	179.9°	180.0°
CL1	C5	C6	H6	0.1°	0.0°
CL1	C5	C4	H5	0.5°	0.1°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	N1	179.5°	180.0°
C5	C6	C7	C2	0.4°	0.1°
C6	C5	C4	H5	179.7°	179.7°
C6	C7	N1	C2	179.1°	179.9°
C6	C7	N1	C8	38.8°	47.4°
C6	C7	N1	H7	141.1°	132.6°
C7	N1	C8	H7	180.0°	180.0°
C7	N1	C8	N2	178.4°	175.7°
C7	N1	C8	S1	2.8°	4.6°
N1	C7	C6	H6	0.5°	0.0°
N1	C8	N2	S1	178.9°	179.7°
C8	N1	C7	C2	142.0°	132.6°
N1	C8	N2	H8	178.9°	179.8°
N1	C8	N2	H9	1.1°	0.3°
N2	C8	N1	H7	1.6°	4.3°
C8	N2	H8	H9	180.0°	179.9°
S1	C8	N1	H7	177.2°	175.4°
S1	C8	N2	H8	0.0°	0.1°
S1	C8	N2	H9	180.0°	180.0°
C2	C7	C6	H6	179.6°	179.9°
C7	C2	C3	H4	179.4°	179.9°
C2	C7	N1	H7	38.0°	47.3°
H5	C4	C3	H4	0.3°	0.3°
H3	C1	H2	H1	120.0°	119.9°

250359

PDB entries from 2026-03-11

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