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Summary Geometry Related PDB entries

XF2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C3	sing	1.74Å	1.74Å
C3	C2	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.40Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.48Å
C7	N1	doub	1.30Å	1.29Å
N1	N2	sing	1.40Å	1.38Å
N4	C9	doub	1.30Å	1.33Å
N2	C9	sing	1.38Å	1.35Å
C9	N3	sing	1.38Å	1.30Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
N3	H6	sing	0.97Å	1.00Å
N3	H7	sing	0.97Å	1.00Å
N2	H8	sing	0.97Å	1.00Å
N4	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C3	C2	119.2°	119.9°
CL1	C3	C4	119.1°	119.9°
C2	C3	C4	121.7°	120.3°
C3	C2	C1	119.1°	120.2°
C3	C2	H2	120.5°	119.9°
C3	C4	C5	118.6°	120.2°
C3	C4	H3	120.7°	119.9°
C2	C1	C6	120.8°	119.8°
C2	C1	H1	119.6°	120.1°
C1	C2	H2	120.5°	119.9°
C4	C5	C6	121.4°	119.8°
C5	C4	H3	120.7°	119.9°
C4	C5	H4	119.3°	120.1°
C1	C6	C5	118.5°	119.7°
C1	C6	C7	122.0°	120.2°
C6	C1	H1	119.6°	120.0°
C5	C6	C7	119.5°	120.1°
C6	C5	H4	119.3°	120.1°
C6	C7	N1	119.6°	120.0°
C6	C7	H5	120.2°	119.9°
C7	N1	N2	116.3°	120.0°
N1	C7	H5	120.2°	120.0°
N1	N2	C9	119.7°	120.0°
N1	N2	H8	120.1°	120.0°
N4	C9	N2	117.7°	120.0°
N4	C9	N3	121.5°	120.0°
C9	N4	H9	112.0°	120.0°
N2	C9	N3	120.7°	120.0°
C9	N2	H8	120.1°	120.0°
C9	N3	H6	120.0°	120.0°
C9	N3	H7	120.0°	120.0°
H6	N3	H7	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C3	C2	C4	179.3°	180.0°
CL1	C3	C2	C1	179.9°	180.0°
CL1	C3	C4	C5	179.6°	180.0°
CL1	C3	C2	H2	0.1°	0.0°
CL1	C3	C4	H3	0.4°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C2	C3	C4	C5	1.1°	0.0°
C3	C2	C1	C6	0.2°	0.0°
C3	C2	C1	H1	179.8°	179.7°
C2	C3	C4	H3	178.9°	180.0°
C4	C3	C2	C1	0.7°	0.0°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	1.1°	0.0°
C4	C3	C2	H2	179.3°	180.0°
C3	C4	C5	H4	178.8°	179.9°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	C7	179.9°	179.7°
C4	C5	C6	C1	0.8°	0.0°
C4	C5	C6	H4	180.0°	179.9°
C4	C5	C6	C7	179.4°	179.7°
C1	C6	C5	C7	179.8°	179.7°
C1	C6	C7	N1	9.8°	179.9°
C6	C1	C2	H2	179.8°	180.0°
C1	C6	C5	H4	179.2°	179.9°
C1	C6	C7	H5	170.2°	0.0°
C5	C6	C7	N1	170.4°	0.3°
C5	C6	C1	H1	179.7°	179.7°
C6	C5	C4	H3	178.9°	180.0°
C5	C6	C7	H5	9.7°	179.8°
C6	C7	N1	H5	180.0°	179.9°
C6	C7	N1	N2	169.3°	180.0°
C7	C6	C1	H1	0.1°	0.0°
C7	C6	C5	H4	0.6°	0.3°
C7	N1	N2	C9	155.8°	179.9°
C7	N1	N2	H8	24.2°	0.1°
N1	N2	C9	N4	7.7°	0.0°
N1	N2	C9	H8	180.0°	180.0°
N1	N2	C9	N3	173.4°	180.0°
N2	N1	C7	H5	10.7°	0.1°
N4	C9	N2	N3	178.9°	179.9°
N4	C9	N3	H6	178.8°	180.0°
N4	C9	N3	H7	1.2°	0.1°
N4	C9	N2	H8	172.3°	180.0°
N2	C9	N3	H6	0.0°	0.1°
N2	C9	N3	H7	180.0°	180.0°
N2	C9	N4	H9	178.9°	180.0°
C9	N3	H6	H7	180.0°	179.9°
N3	C9	N2	H8	6.6°	0.0°
N3	C9	N4	H9	0.0°	0.1°
H1	C1	C2	H2	0.3°	0.3°
H3	C4	C5	H4	1.1°	0.1°

248335

PDB entries from 2026-01-28

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