4FE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | O4 | sing | 1.43Å | 1.42Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C8 | H8B | sing | 1.09Å | 1.10Å | |
C5 | O4 | sing | 1.36Å | 1.36Å | |
C1 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | C2 | sing | 1.47Å | 1.45Å | |
C3 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
O3 | C1 | sing | 1.36Å | 1.36Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C10 | doub | 1.35Å | 1.35Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | C4 | sing | 1.42Å | 1.42Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
O2 | C9 | doub | 1.22Å | 1.35Å | |
C9 | O1 | sing | 1.35Å | 1.22Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | C8 | H8 | 109.5° | 109.5° |
O4 | C8 | H8A | 109.5° | 109.5° |
O4 | C8 | H8B | 109.5° | 109.5° |
C8 | O4 | C5 | 107.0° | 117.0° |
H8 | C8 | H8A | 109.5° | 109.4° |
H8 | C8 | H8B | 109.5° | 109.5° |
H8A | C8 | H8B | 109.4° | 109.5° |
O4 | C5 | C1 | 119.2° | 119.9° |
O4 | C5 | C6 | 119.9° | 119.9° |
C1 | C5 | C6 | 120.9° | 120.2° |
C5 | C1 | C3 | 120.1° | 120.0° |
C5 | C1 | O3 | 120.1° | 120.0° |
C5 | C6 | C7 | 120.1° | 120.2° |
C5 | C6 | H6 | 120.0° | 119.9° |
C7 | C6 | H6 | 119.9° | 119.9° |
C6 | C7 | C2 | 120.1° | 119.9° |
C6 | C7 | H7 | 120.0° | 120.0° |
C2 | C7 | H7 | 119.9° | 120.1° |
C7 | C2 | C3 | 119.8° | 119.9° |
C7 | C2 | C10 | 120.0° | 120.0° |
C3 | C2 | C10 | 120.2° | 120.1° |
C2 | C3 | C1 | 119.0° | 119.8° |
C2 | C3 | H3 | 120.5° | 120.1° |
C2 | C10 | C4 | 120.8° | 120.1° |
C2 | C10 | H10 | 119.6° | 120.0° |
C1 | C3 | H3 | 120.5° | 120.0° |
C3 | C1 | O3 | 119.8° | 120.0° |
C1 | O3 | HO3 | 109.5° | 114.0° |
C4 | C10 | H10 | 119.7° | 120.0° |
C10 | C4 | C9 | 119.6° | 120.0° |
C10 | C4 | H4 | 120.2° | 120.0° |
C9 | C4 | H4 | 120.2° | 120.0° |
C4 | C9 | O2 | 120.3° | 120.0° |
C4 | C9 | O1 | 119.7° | 119.9° |
O2 | C9 | O1 | 120.0° | 120.0° |
C9 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C8 | H8 | H8A | 120.0° | 120.0° |
O4 | C8 | H8 | H8B | 120.0° | 120.0° |
O4 | C8 | H8A | H8B | 120.0° | 120.0° |
C8 | O4 | C5 | C1 | 105.3° | 179.7° |
C8 | O4 | C5 | C6 | 74.9° | 0.0° |
H8 | C8 | H8A | H8B | 120.0° | 120.0° |
H8 | C8 | O4 | C5 | 78.2° | 180.0° |
H8A | C8 | O4 | C5 | 161.8° | 60.0° |
H8B | C8 | O4 | C5 | 41.9° | 60.0° |
O4 | C5 | C1 | C6 | 179.9° | 179.8° |
O4 | C5 | C6 | C7 | 179.9° | 180.0° |
O4 | C5 | C6 | H6 | 0.1° | 0.0° |
O4 | C5 | C1 | C3 | 180.0° | 179.8° |
O4 | C5 | C1 | O3 | 0.1° | 0.2° |
C1 | C5 | C6 | C7 | 0.0° | 0.2° |
C1 | C5 | C6 | H6 | 180.0° | 179.8° |
C5 | C1 | C3 | C2 | 0.1° | 0.5° |
C5 | C1 | C3 | O3 | 179.9° | 179.6° |
C5 | C1 | C3 | H3 | 179.9° | 179.7° |
C5 | C1 | O3 | HO3 | 41.7° | 90.4° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C2 | 0.0° | 0.0° |
C5 | C6 | C7 | H7 | 180.0° | 180.0° |
C6 | C5 | C1 | C3 | 0.1° | 0.5° |
C6 | C5 | C1 | O3 | 180.0° | 180.0° |
C6 | C7 | C2 | H7 | 180.0° | 179.9° |
C6 | C7 | C2 | C3 | 0.1° | 0.0° |
C6 | C7 | C2 | C10 | 179.9° | 180.0° |
H6 | C6 | C7 | C2 | 180.0° | 180.0° |
H6 | C6 | C7 | H7 | 0.0° | 0.0° |
C7 | C2 | C3 | C10 | 180.0° | 180.0° |
C7 | C2 | C3 | C1 | 0.0° | 0.3° |
C7 | C2 | C3 | H3 | 180.0° | 180.0° |
C7 | C2 | C10 | C4 | 179.7° | 0.0° |
C7 | C2 | C10 | H10 | 0.3° | 180.0° |
H7 | C7 | C2 | C3 | 179.9° | 179.9° |
H7 | C7 | C2 | C10 | 0.1° | 0.0° |
C2 | C3 | C1 | H3 | 180.0° | 179.7° |
C2 | C3 | C1 | O3 | 180.0° | 179.9° |
C3 | C2 | C10 | C4 | 0.3° | 179.9° |
C3 | C2 | C10 | H10 | 179.7° | 0.0° |
C10 | C2 | C3 | C1 | 180.0° | 179.8° |
C10 | C2 | C3 | H3 | 0.0° | 0.0° |
C2 | C10 | C4 | H10 | 180.0° | 179.9° |
C2 | C10 | C4 | C9 | 179.7° | 180.0° |
C2 | C10 | C4 | H4 | 0.3° | 0.1° |
C3 | C1 | O3 | HO3 | 138.4° | 90.0° |
H3 | C3 | C1 | O3 | 0.0° | 0.2° |
C10 | C4 | C9 | H4 | 180.0° | 179.9° |
C10 | C4 | C9 | O2 | 179.8° | 0.1° |
C10 | C4 | C9 | O1 | 0.3° | 180.0° |
H10 | C10 | C4 | C9 | 0.3° | 0.1° |
H10 | C10 | C4 | H4 | 179.7° | 180.0° |
C4 | C9 | O2 | O1 | 179.9° | 180.0° |
C4 | C9 | O1 | HO1 | 180.0° | 180.0° |
H4 | C4 | C9 | O2 | 0.2° | 180.0° |
H4 | C4 | C9 | O1 | 179.8° | 0.0° |
O2 | C9 | O1 | HO1 | 0.0° | 0.0° |