FHB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C1 | C7 | sing | 1.47Å | 1.52Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | F3 | sing | 1.35Å | 1.38Å | |
C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | O4 | sing | 1.36Å | 1.39Å | |
C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | O1 | doub | 1.21Å | 1.25Å | |
C7 | O2 | sing | 1.35Å | 1.25Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.6° | 119.8° |
C2 | C1 | C7 | 119.6° | 120.1° |
C1 | C2 | C3 | 119.5° | 119.9° |
C1 | C2 | H2 | 120.4° | 120.1° |
C6 | C1 | C7 | 120.8° | 120.1° |
C1 | C6 | C5 | 120.3° | 120.0° |
C1 | C6 | H6 | 120.3° | 120.0° |
C1 | C7 | O1 | 119.8° | 120.0° |
C1 | C7 | O2 | 120.4° | 119.9° |
C3 | C2 | H2 | 120.1° | 120.1° |
C2 | C3 | F3 | 118.5° | 120.0° |
C2 | C3 | C4 | 120.5° | 120.1° |
F3 | C3 | C4 | 121.0° | 119.9° |
C3 | C4 | O4 | 118.1° | 119.9° |
C3 | C4 | C5 | 121.1° | 120.2° |
O4 | C4 | C5 | 120.8° | 119.9° |
C4 | O4 | HO4 | 118.1° | 106.8° |
C4 | C5 | C6 | 119.0° | 120.1° |
C4 | C5 | H5 | 119.8° | 120.0° |
C6 | C5 | H5 | 121.1° | 119.9° |
C5 | C6 | H6 | 119.4° | 120.0° |
O1 | C7 | O2 | 119.8° | 120.0° |
C7 | O2 | HO2 | 120.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 178.3° | 179.9° |
C1 | C2 | C3 | H2 | 180.0° | 179.5° |
C1 | C2 | C3 | F3 | 177.6° | 179.8° |
C1 | C2 | C3 | C4 | 1.3° | 0.5° |
C2 | C1 | C6 | C5 | 0.1° | 0.1° |
C2 | C1 | C6 | H6 | 179.9° | 179.7° |
C2 | C1 | C7 | O1 | 3.4° | 179.8° |
C2 | C1 | C7 | O2 | 178.8° | 0.2° |
C6 | C1 | C2 | C3 | 1.1° | 0.4° |
C6 | C1 | C2 | H2 | 178.9° | 180.0° |
C1 | C6 | C5 | C4 | 0.9° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | H5 | 179.1° | 180.0° |
C6 | C1 | C7 | O1 | 178.3° | 0.1° |
C6 | C1 | C7 | O2 | 0.5° | 180.0° |
C7 | C1 | C2 | C3 | 179.4° | 179.7° |
C7 | C1 | C2 | H2 | 0.6° | 0.2° |
C7 | C1 | C6 | C5 | 178.3° | 180.0° |
C7 | C1 | C6 | H6 | 1.8° | 0.1° |
C1 | C7 | O1 | O2 | 177.8° | 180.0° |
C1 | C7 | O2 | HO2 | 180.0° | 180.0° |
C2 | C3 | F3 | C4 | 178.9° | 179.7° |
C2 | C3 | C4 | O4 | 177.8° | 179.8° |
C2 | C3 | C4 | C5 | 0.5° | 0.2° |
H2 | C2 | C3 | F3 | 2.4° | 0.3° |
H2 | C2 | C3 | C4 | 178.6° | 180.0° |
F3 | C3 | C4 | O4 | 1.1° | 0.1° |
F3 | C3 | C4 | C5 | 178.4° | 180.0° |
C3 | C4 | O4 | C5 | 177.3° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
C3 | C4 | C5 | C6 | 0.6° | 0.0° |
C3 | C4 | C5 | H5 | 179.4° | 179.9° |
O4 | C4 | C5 | C6 | 176.6° | 179.9° |
O4 | C4 | C5 | H5 | 3.4° | 0.1° |
C5 | C4 | O4 | HO4 | 2.7° | 90.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.1° | 180.0° |
H5 | C5 | C6 | H6 | 0.9° | 0.1° |
O1 | C7 | O2 | HO2 | 2.2° | 0.0° |