DFV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.55Å | Aromatic |
C1 | O3 | sing | 1.36Å | 1.34Å | |
C2 | C3 | sing | 1.37Å | 1.54Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.40Å | 1.58Å | Aromatic |
C4 | C7 | sing | 1.47Å | 1.58Å | |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | O1 | sing | 1.35Å | 1.38Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.52Å | 1.54Å | |
C7 | O2 | doub | 1.21Å | 1.21Å | |
C8 | C9 | sing | 1.54Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | O1 | sing | 1.42Å | 1.42Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C9 | H9 | sing | 1.09Å | 1.12Å | |
C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | C15 | sing | 1.38Å | 1.54Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.55Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | sing | 1.39Å | 1.54Å | Aromatic |
C13 | O4 | sing | 1.36Å | 1.34Å | |
C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.6° | 120.7° |
C2 | C1 | O3 | 120.0° | 119.6° |
C1 | C2 | C3 | 122.1° | 120.0° |
C1 | C2 | H2 | 113.2° | 120.0° |
C6 | C1 | O3 | 120.4° | 119.7° |
C1 | C6 | C5 | 121.5° | 120.2° |
C1 | C6 | H6 | 125.1° | 119.9° |
C1 | O3 | HO3 | 120.0° | 106.8° |
C3 | C2 | H2 | 124.7° | 120.1° |
C2 | C3 | C4 | 117.3° | 119.9° |
C2 | C3 | H3 | 125.9° | 120.0° |
C4 | C3 | H3 | 116.8° | 120.1° |
C3 | C4 | C5 | 122.1° | 120.7° |
C3 | C4 | C7 | 121.9° | 120.0° |
C5 | C4 | C7 | 116.0° | 119.3° |
C4 | C5 | C6 | 117.4° | 118.5° |
C4 | C5 | O1 | 120.4° | 122.8° |
C4 | C7 | C8 | 115.2° | 115.2° |
C4 | C7 | O2 | 123.3° | 122.4° |
C6 | C5 | O1 | 122.2° | 118.7° |
C5 | C6 | H6 | 113.5° | 119.9° |
C5 | O1 | C9 | 116.5° | 111.4° |
C8 | C7 | O2 | 121.5° | 122.4° |
C7 | C8 | C9 | 113.4° | 105.9° |
C7 | C8 | H81 | 110.8° | 110.2° |
C7 | C8 | H82 | 110.8° | 110.1° |
C9 | C8 | H81 | 110.8° | 110.1° |
C9 | C8 | H82 | 110.8° | 110.2° |
C8 | C9 | O1 | 113.9° | 109.9° |
C8 | C9 | C10 | 109.5° | 109.4° |
C8 | C9 | H9 | 106.9° | 109.4° |
H81 | C8 | H82 | 99.5° | 110.3° |
O1 | C9 | C10 | 111.0° | 109.4° |
O1 | C9 | H9 | 105.2° | 109.4° |
C10 | C9 | H9 | 110.1° | 109.4° |
C9 | C10 | C11 | 123.1° | 120.0° |
C9 | C10 | C15 | 118.0° | 119.9° |
C11 | C10 | C15 | 118.9° | 120.1° |
C10 | C11 | C12 | 119.5° | 120.1° |
C10 | C11 | H11 | 115.6° | 120.0° |
C10 | C15 | C14 | 120.6° | 120.0° |
C10 | C15 | H15 | 125.5° | 119.9° |
C12 | C11 | H11 | 124.9° | 119.9° |
C11 | C12 | C13 | 121.0° | 119.9° |
C11 | C12 | H12 | 125.1° | 120.1° |
C13 | C12 | H12 | 113.8° | 120.0° |
C12 | C13 | C14 | 118.9° | 119.9° |
C12 | C13 | O4 | 121.1° | 120.0° |
C14 | C13 | O4 | 120.0° | 120.1° |
C13 | C14 | C15 | 121.0° | 119.9° |
C13 | C14 | H14 | 125.3° | 120.1° |
C13 | O4 | HO4 | 121.1° | 106.8° |
C15 | C14 | H14 | 113.7° | 120.0° |
C14 | C15 | H15 | 113.9° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | O3 | 179.6° | 179.9° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 1.0° | 0.1° |
C1 | C2 | C3 | H3 | 179.0° | 179.9° |
C2 | C1 | C6 | C5 | 0.9° | 0.0° |
C2 | C1 | C6 | H6 | 179.2° | 179.9° |
C2 | C1 | O3 | HO3 | 180.0° | 90.0° |
C6 | C1 | C2 | C3 | 0.7° | 0.4° |
C6 | C1 | C2 | H2 | 179.3° | 179.6° |
C1 | C6 | C5 | C4 | 1.1° | 0.9° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | O1 | 179.9° | 178.1° |
C6 | C1 | O3 | HO3 | 0.4° | 89.9° |
O3 | C1 | C2 | C3 | 179.7° | 179.5° |
O3 | C1 | C2 | H2 | 0.3° | 0.5° |
O3 | C1 | C6 | C5 | 179.6° | 180.0° |
O3 | C1 | C6 | H6 | 0.4° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 1.2° | 0.8° |
C2 | C3 | C4 | C7 | 179.8° | 179.0° |
H2 | C2 | C3 | C4 | 179.0° | 179.9° |
H2 | C2 | C3 | H3 | 1.0° | 0.1° |
C3 | C4 | C5 | C7 | 178.6° | 179.8° |
C3 | C4 | C5 | C6 | 1.3° | 1.3° |
C3 | C4 | C5 | O1 | 179.6° | 177.7° |
C3 | C4 | C7 | C8 | 179.8° | 173.2° |
C3 | C4 | C7 | O2 | 1.1° | 6.8° |
H3 | C3 | C4 | C5 | 178.7° | 179.2° |
H3 | C3 | C4 | C7 | 0.2° | 0.9° |
C4 | C5 | C6 | O1 | 179.0° | 179.0° |
C4 | C5 | C6 | H6 | 178.9° | 179.1° |
C5 | C4 | C7 | C8 | 1.2° | 7.0° |
C5 | C4 | C7 | O2 | 179.7° | 173.1° |
C4 | C5 | O1 | C9 | 28.5° | 30.8° |
C7 | C4 | C5 | C6 | 180.0° | 178.6° |
C7 | C4 | C5 | O1 | 1.0° | 2.5° |
C4 | C7 | C8 | O2 | 179.2° | 180.0° |
C4 | C7 | C8 | C9 | 26.3° | 35.6° |
C4 | C7 | C8 | H81 | 151.6° | 83.4° |
C4 | C7 | C8 | H82 | 99.0° | 154.7° |
C6 | C5 | O1 | C9 | 152.5° | 150.3° |
O1 | C5 | C6 | H6 | 0.1° | 2.0° |
C5 | O1 | C9 | C8 | 56.4° | 62.9° |
C5 | O1 | C9 | C10 | 179.5° | 177.0° |
C5 | O1 | C9 | H9 | 60.4° | 57.2° |
C7 | C8 | C9 | H81 | 125.3° | 119.1° |
C7 | C8 | C9 | H82 | 125.3° | 119.0° |
C7 | C8 | H81 | H82 | 116.6° | 121.7° |
C7 | C8 | C9 | O1 | 54.8° | 64.6° |
C7 | C8 | C9 | C10 | 179.7° | 175.2° |
C7 | C8 | C9 | H9 | 61.0° | 55.4° |
O2 | C7 | C8 | C9 | 154.5° | 144.4° |
O2 | C7 | C8 | H81 | 29.3° | 96.5° |
O2 | C7 | C8 | H82 | 80.2° | 25.3° |
C9 | C8 | H81 | H82 | 116.7° | 121.8° |
C8 | C9 | O1 | C10 | 124.1° | 120.1° |
C8 | C9 | O1 | H9 | 116.8° | 120.1° |
C8 | C9 | C10 | H9 | 117.3° | 119.8° |
C8 | C9 | C10 | C11 | 70.4° | 90.2° |
C8 | C9 | C10 | C15 | 109.2° | 89.8° |
H81 | C8 | C9 | O1 | 180.0° | 54.5° |
H81 | C8 | C9 | C10 | 55.1° | 65.7° |
H81 | C8 | C9 | H9 | 64.2° | 174.5° |
H82 | C8 | C9 | O1 | 70.5° | 176.3° |
H82 | C8 | C9 | C10 | 54.4° | 56.2° |
H82 | C8 | C9 | H9 | 173.7° | 63.6° |
O1 | C9 | C10 | H9 | 116.1° | 119.8° |
O1 | C9 | C10 | C11 | 56.2° | 30.2° |
O1 | C9 | C10 | C15 | 124.2° | 149.8° |
C9 | C10 | C11 | C15 | 179.6° | 180.0° |
C9 | C10 | C11 | C12 | 179.7° | 180.0° |
C9 | C10 | C11 | H11 | 0.3° | 0.0° |
C9 | C10 | C15 | C14 | 179.8° | 179.7° |
C9 | C10 | C15 | H15 | 0.3° | 0.0° |
H9 | C9 | C10 | C11 | 172.3° | 150.0° |
H9 | C9 | C10 | C15 | 8.1° | 30.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C10 | C11 | C12 | H12 | 179.9° | 180.0° |
C11 | C10 | C15 | C14 | 0.1° | 0.3° |
C11 | C10 | C15 | H15 | 179.9° | 180.0° |
C15 | C10 | C11 | C12 | 0.1° | 0.0° |
C15 | C10 | C11 | H11 | 179.9° | 180.0° |
C10 | C15 | C14 | C13 | 0.1° | 0.6° |
C10 | C15 | C14 | H15 | 180.0° | 179.7° |
C10 | C15 | C14 | H14 | 179.9° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.2° |
C11 | C12 | C13 | O4 | 179.9° | 180.0° |
H11 | C11 | C12 | C13 | 179.9° | 180.0° |
H11 | C11 | C12 | H12 | 0.1° | 0.0° |
C12 | C13 | C14 | O4 | 179.9° | 179.8° |
C12 | C13 | C14 | C15 | 0.1° | 0.5° |
C12 | C13 | C14 | H14 | 179.9° | 180.0° |
C12 | C13 | O4 | HO4 | 180.0° | 90.0° |
H12 | C12 | C13 | C14 | 179.9° | 179.8° |
H12 | C12 | C13 | O4 | 0.1° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.4° |
C13 | C14 | C15 | H15 | 179.9° | 179.7° |
C14 | C13 | O4 | HO4 | 0.1° | 90.2° |
O4 | C13 | C14 | C15 | 179.9° | 179.7° |
O4 | C13 | C14 | H14 | 0.1° | 0.3° |
H14 | C14 | C15 | H15 | 0.1° | 0.3° |