VAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| O19 | C4 | sing | 1.36Å | 1.37Å | |
| C17 | C5 | sing | 1.48Å | 1.39Å | |
| O20 | C5 | doub | 1.22Å | 1.25Å | |
| C5 | C16 | sing | 1.47Å | 1.38Å | |
| C20 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| O21 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O22 | sing | 1.43Å | 1.44Å | |
| C7 | C20 | sing | 1.51Å | 1.49Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C13 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O23 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.52Å | 1.51Å | |
| C14 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C19 | sing | 1.51Å | 1.48Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | C12 | sing | 1.48Å | 1.41Å | |
| C12 | O18 | doub | 1.22Å | 1.27Å | |
| C12 | C21 | sing | 1.48Å | 1.39Å | |
| C22 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O17 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | O16 | sing | 1.34Å | 1.45Å | |
| C15 | O16 | sing | 1.45Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.49Å | Aromatic |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C1 | C2 | 118.0° | 119.9° |
| C21 | C1 | H1 | 121.0° | 120.1° |
| C1 | C21 | C12 | 118.7° | 120.5° |
| C1 | C21 | C16 | 121.3° | 119.8° |
| C2 | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.6° |
| C1 | C2 | H2 | 119.4° | 119.7° |
| C3 | C2 | H2 | 119.3° | 119.7° |
| C2 | C3 | C4 | 119.7° | 120.4° |
| C2 | C3 | H3 | 120.2° | 119.8° |
| C4 | C3 | H3 | 120.2° | 119.8° |
| C3 | C4 | C16 | 119.3° | 119.6° |
| C3 | C4 | O19 | 121.8° | 120.2° |
| C16 | C4 | O19 | 118.9° | 120.2° |
| C4 | C16 | C5 | 117.4° | 120.6° |
| C4 | C16 | C21 | 120.5° | 119.6° |
| C4 | O19 | HO19 | 109.5° | 114.0° |
| C17 | C5 | O20 | 121.4° | 120.3° |
| C17 | C5 | C16 | 118.9° | 119.3° |
| C5 | C17 | C6 | 118.8° | 120.9° |
| C5 | C17 | C18 | 119.8° | 119.6° |
| O20 | C5 | C16 | 119.7° | 120.4° |
| C5 | C16 | C21 | 122.1° | 119.7° |
| C20 | C6 | O21 | 119.5° | 119.9° |
| C20 | C6 | C17 | 120.1° | 120.3° |
| C6 | C20 | C7 | 119.7° | 117.4° |
| C6 | C20 | C19 | 118.2° | 120.0° |
| O21 | C6 | C17 | 120.4° | 119.9° |
| C6 | O21 | HO21 | 109.5° | 114.0° |
| C6 | C17 | C18 | 121.3° | 119.5° |
| C8 | C7 | O22 | 113.4° | 109.2° |
| C8 | C7 | C20 | 107.2° | 110.6° |
| C8 | C7 | H7 | 109.6° | 109.3° |
| C7 | C8 | C9 | 111.8° | 108.4° |
| C7 | C8 | H8 | 108.7° | 109.7° |
| C7 | C8 | H8A | 108.7° | 109.7° |
| O22 | C7 | C20 | 113.0° | 109.2° |
| O22 | C7 | H7 | 103.5° | 109.2° |
| C7 | O22 | HO22 | 109.5° | 114.0° |
| C20 | C7 | H7 | 110.1° | 109.2° |
| C7 | C20 | C19 | 122.1° | 122.6° |
| C9 | C8 | H8 | 108.7° | 109.7° |
| C9 | C8 | H8A | 108.7° | 109.7° |
| C8 | C9 | C13 | 114.0° | 109.7° |
| C8 | C9 | O23 | 109.1° | 109.7° |
| C8 | C9 | C10 | 111.3° | 109.2° |
| H8 | C8 | H8A | 110.2° | 109.7° |
| C13 | C9 | O23 | 107.7° | 109.7° |
| C13 | C9 | C10 | 105.7° | 109.9° |
| C9 | C13 | C22 | 110.6° | 109.5° |
| C9 | C13 | H13 | 109.1° | 109.5° |
| C9 | C13 | H13A | 109.1° | 109.4° |
| O23 | C9 | C10 | 108.9° | 108.6° |
| C9 | O23 | HO23 | 109.5° | 114.0° |
| C9 | C10 | C14 | 109.0° | 109.3° |
| C9 | C10 | C19 | 112.5° | 110.7° |
| C9 | C10 | H10 | 105.8° | 109.2° |
| C14 | C10 | C19 | 102.4° | 108.2° |
| C14 | C10 | H10 | 115.3° | 109.2° |
| C10 | C14 | O17 | 123.5° | 120.0° |
| C10 | C14 | O16 | 120.1° | 120.0° |
| C19 | C10 | H10 | 112.0° | 110.1° |
| C10 | C19 | C11 | 117.2° | 117.4° |
| C10 | C19 | C20 | 122.8° | 122.5° |
| C19 | C11 | C18 | 120.2° | 120.7° |
| C19 | C11 | H11 | 119.9° | 119.6° |
| C11 | C19 | C20 | 119.8° | 120.1° |
| C18 | C11 | H11 | 119.9° | 119.7° |
| C11 | C18 | C12 | 118.5° | 120.8° |
| C11 | C18 | C17 | 120.3° | 119.5° |
| C18 | C12 | O18 | 122.6° | 120.5° |
| C18 | C12 | C21 | 118.0° | 119.1° |
| C12 | C18 | C17 | 121.2° | 119.7° |
| O18 | C12 | C21 | 119.5° | 120.4° |
| C12 | C21 | C16 | 120.0° | 119.6° |
| C22 | C13 | H13 | 109.1° | 109.5° |
| C22 | C13 | H13A | 109.1° | 109.5° |
| C13 | C22 | H22 | 109.5° | 109.5° |
| C13 | C22 | H22A | 109.4° | 109.4° |
| C13 | C22 | H22B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.8° | 109.4° |
| O17 | C14 | O16 | 116.3° | 120.0° |
| C14 | O16 | C15 | 121.5° | 117.0° |
| O16 | C15 | H15 | 109.5° | 109.5° |
| O16 | C15 | H15A | 109.5° | 109.5° |
| O16 | C15 | H15B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.4° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C1 | C2 | H1 | 180.0° | 179.6° |
| C21 | C1 | C2 | C3 | 0.8° | 0.3° |
| C21 | C1 | C2 | H2 | 179.2° | 179.7° |
| C1 | C21 | C16 | C4 | 0.0° | 0.5° |
| C1 | C21 | C16 | C5 | 179.2° | 179.7° |
| C1 | C21 | C12 | C18 | 178.9° | 165.9° |
| C1 | C21 | C12 | O18 | 0.2° | 14.1° |
| C1 | C21 | C12 | C16 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C21 | C12 | 178.9° | 179.8° |
| C2 | C1 | C21 | C16 | 0.6° | 0.5° |
| H1 | C1 | C2 | C3 | 179.2° | 180.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.1° |
| H1 | C1 | C21 | C12 | 1.1° | 0.1° |
| H1 | C1 | C21 | C16 | 179.4° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C16 | 0.0° | 0.0° |
| C2 | C3 | C4 | O19 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | C16 | O19 | 179.1° | 180.0° |
| C3 | C4 | C16 | C5 | 179.5° | 180.0° |
| C3 | C4 | C16 | C21 | 0.3° | 0.2° |
| C3 | C4 | O19 | HO19 | 179.9° | 90.0° |
| H3 | C3 | C4 | C16 | 180.0° | 180.0° |
| H3 | C3 | C4 | O19 | 0.9° | 0.0° |
| C4 | C16 | C5 | C17 | 179.8° | 166.2° |
| C4 | C16 | C5 | O20 | 0.9° | 13.8° |
| C4 | C16 | C5 | C21 | 179.2° | 179.9° |
| C4 | C16 | C21 | C12 | 179.5° | 179.8° |
| C16 | C4 | O19 | HO19 | 0.8° | 90.0° |
| O19 | C4 | C16 | C5 | 0.4° | 0.1° |
| O19 | C4 | C16 | C21 | 178.8° | 179.8° |
| C17 | C5 | O20 | C16 | 179.3° | 180.0° |
| C5 | C17 | C6 | C20 | 179.9° | 179.9° |
| C5 | C17 | C6 | O21 | 1.1° | 0.1° |
| C5 | C17 | C6 | C18 | 179.2° | 179.6° |
| C5 | C17 | C18 | C11 | 179.8° | 179.7° |
| C5 | C17 | C18 | C12 | 0.5° | 0.4° |
| C17 | C5 | C16 | C21 | 0.5° | 13.9° |
| O20 | C5 | C17 | C6 | 0.2° | 13.7° |
| O20 | C5 | C16 | C21 | 179.8° | 166.1° |
| O20 | C5 | C17 | C18 | 179.4° | 165.8° |
| C16 | C5 | C17 | C6 | 179.1° | 166.3° |
| C5 | C16 | C21 | C12 | 1.3° | 0.0° |
| C16 | C5 | C17 | C18 | 0.1° | 14.2° |
| C20 | C6 | O21 | C17 | 179.0° | 180.0° |
| C6 | C20 | C7 | C8 | 154.1° | 162.5° |
| C6 | C20 | C7 | O22 | 80.2° | 77.3° |
| C6 | C20 | C7 | C19 | 178.0° | 179.0° |
| C6 | C20 | C7 | H7 | 34.9° | 42.1° |
| C6 | C20 | C19 | C10 | 176.7° | 179.9° |
| C6 | C20 | C19 | C11 | 1.5° | 0.7° |
| C20 | C6 | C17 | C18 | 0.7° | 0.6° |
| C20 | C6 | O21 | HO21 | 179.9° | 90.0° |
| O21 | C6 | C20 | C7 | 2.0° | 0.1° |
| O21 | C6 | C17 | C18 | 179.7° | 179.5° |
| O21 | C6 | C20 | C19 | 179.9° | 179.2° |
| C17 | C6 | C20 | C7 | 177.0° | 179.9° |
| C6 | C17 | C18 | C11 | 0.5° | 0.1° |
| C6 | C17 | C18 | C12 | 178.8° | 180.0° |
| C17 | C6 | C20 | C19 | 1.1° | 0.8° |
| C17 | C6 | O21 | HO21 | 0.9° | 90.0° |
| C8 | C7 | O22 | C20 | 122.3° | 121.1° |
| C8 | C7 | O22 | H7 | 118.7° | 119.5° |
| C8 | C7 | C20 | H7 | 119.2° | 120.3° |
| C7 | C8 | C9 | H8 | 120.0° | 119.7° |
| C7 | C8 | C9 | H8A | 120.0° | 119.7° |
| C7 | C8 | H8 | H8A | 119.0° | 120.6° |
| C7 | C8 | C9 | C13 | 174.2° | 170.3° |
| C7 | C8 | C9 | O23 | 53.8° | 49.8° |
| C7 | C8 | C9 | C10 | 66.3° | 69.1° |
| C8 | C7 | C20 | C19 | 23.9° | 18.5° |
| C8 | C7 | O22 | HO22 | 180.0° | 178.8° |
| O22 | C7 | C20 | H7 | 115.1° | 119.4° |
| O22 | C7 | C8 | C9 | 70.4° | 69.2° |
| O22 | C7 | C8 | H8 | 169.6° | 171.1° |
| O22 | C7 | C8 | H8A | 49.6° | 50.5° |
| O22 | C7 | C20 | C19 | 101.8° | 101.8° |
| C20 | C7 | C8 | C9 | 55.0° | 51.1° |
| C20 | C7 | C8 | H8 | 65.0° | 68.6° |
| C20 | C7 | C8 | H8A | 175.0° | 170.8° |
| C7 | C20 | C19 | C10 | 1.4° | 0.9° |
| C7 | C20 | C19 | C11 | 176.6° | 179.7° |
| C20 | C7 | O22 | HO22 | 57.7° | 60.0° |
| H7 | C7 | C8 | C9 | 174.5° | 171.4° |
| H7 | C7 | C8 | H8 | 54.5° | 51.7° |
| H7 | C7 | C8 | H8A | 65.5° | 68.9° |
| H7 | C7 | C20 | C19 | 143.1° | 138.9° |
| H7 | C7 | O22 | HO22 | 61.4° | 59.4° |
| C9 | C8 | H8 | H8A | 119.0° | 120.5° |
| C8 | C9 | C13 | O23 | 121.2° | 120.5° |
| C8 | C9 | C13 | C10 | 122.5° | 120.1° |
| C8 | C9 | O23 | C10 | 121.6° | 119.3° |
| C8 | C9 | C10 | C14 | 73.4° | 69.2° |
| C8 | C9 | C10 | C19 | 39.5° | 49.9° |
| C8 | C9 | C10 | H10 | 162.0° | 171.3° |
| C8 | C9 | C13 | C22 | 28.9° | 61.7° |
| C8 | C9 | C13 | H13 | 148.9° | 178.2° |
| C8 | C9 | C13 | H13A | 91.1° | 58.3° |
| C8 | C9 | O23 | HO23 | 180.0° | 60.0° |
| H8 | C8 | C9 | C13 | 65.8° | 69.9° |
| H8 | C8 | C9 | O23 | 173.8° | 169.6° |
| H8 | C8 | C9 | C10 | 53.7° | 50.7° |
| H8A | C8 | C9 | C13 | 54.2° | 50.6° |
| H8A | C8 | C9 | O23 | 66.2° | 69.9° |
| H8A | C8 | C9 | C10 | 173.7° | 171.2° |
| C13 | C9 | O23 | C10 | 114.2° | 120.1° |
| C13 | C9 | C10 | C14 | 50.8° | 51.2° |
| C13 | C9 | C10 | C19 | 163.7° | 170.3° |
| C13 | C9 | C10 | H10 | 73.7° | 68.2° |
| C9 | C13 | C22 | H13 | 120.0° | 120.1° |
| C9 | C13 | C22 | H13A | 120.0° | 120.0° |
| C9 | C13 | H13 | H13A | 119.5° | 119.9° |
| C9 | C13 | C22 | H22 | 180.0° | 59.9° |
| C9 | C13 | C22 | H22A | 60.0° | 60.0° |
| C9 | C13 | C22 | H22B | 60.0° | 180.0° |
| C13 | C9 | O23 | HO23 | 55.8° | 60.6° |
| O23 | C9 | C10 | C14 | 166.4° | 171.2° |
| O23 | C9 | C10 | C19 | 80.8° | 69.7° |
| O23 | C9 | C10 | H10 | 41.8° | 51.7° |
| O23 | C9 | C13 | C22 | 92.3° | 58.8° |
| O23 | C9 | C13 | H13 | 27.8° | 61.2° |
| O23 | C9 | C13 | H13A | 147.7° | 178.8° |
| C9 | C10 | C14 | C19 | 119.4° | 120.7° |
| C9 | C10 | C14 | H10 | 118.8° | 119.4° |
| C9 | C10 | C19 | H10 | 119.0° | 120.9° |
| C9 | C10 | C19 | C11 | 175.7° | 163.8° |
| C10 | C9 | C13 | C22 | 151.4° | 178.1° |
| C10 | C9 | C13 | H13 | 88.6° | 58.1° |
| C10 | C9 | C13 | H13A | 31.4° | 61.9° |
| C9 | C10 | C14 | O17 | 33.7° | 86.4° |
| C9 | C10 | C14 | O16 | 149.7° | 93.6° |
| C9 | C10 | C19 | C20 | 9.1° | 16.8° |
| C10 | C9 | O23 | HO23 | 58.4° | 179.3° |
| C14 | C10 | C19 | H10 | 124.1° | 119.4° |
| C14 | C10 | C19 | C11 | 67.5° | 76.5° |
| C10 | C14 | O17 | O16 | 176.7° | 180.0° |
| C10 | C14 | O16 | C15 | 168.1° | 180.0° |
| C14 | C10 | C19 | C20 | 107.8° | 102.9° |
| C10 | C19 | C11 | C20 | 175.4° | 179.4° |
| C10 | C19 | C11 | C18 | 176.8° | 179.7° |
| C10 | C19 | C11 | H11 | 3.2° | 0.3° |
| C19 | C10 | C14 | O17 | 85.6° | 34.3° |
| C19 | C10 | C14 | O16 | 90.9° | 145.7° |
| H10 | C10 | C19 | C11 | 56.7° | 42.9° |
| H10 | C10 | C14 | O17 | 152.5° | 154.2° |
| H10 | C10 | C14 | O16 | 31.0° | 25.8° |
| H10 | C10 | C19 | C20 | 128.0° | 137.7° |
| C19 | C11 | C18 | H11 | 180.0° | 179.9° |
| C19 | C11 | C18 | C12 | 178.4° | 179.9° |
| C19 | C11 | C18 | C17 | 0.9° | 0.0° |
| C11 | C18 | C12 | C17 | 179.3° | 179.9° |
| C11 | C18 | C12 | O18 | 0.5° | 13.7° |
| C11 | C18 | C12 | C21 | 179.5° | 166.4° |
| C18 | C11 | C19 | C20 | 1.4° | 0.3° |
| H11 | C11 | C18 | C12 | 1.6° | 0.2° |
| H11 | C11 | C18 | C17 | 179.1° | 179.9° |
| H11 | C11 | C19 | C20 | 178.6° | 179.8° |
| C18 | C12 | O18 | C21 | 179.0° | 179.9° |
| C18 | C12 | C21 | C16 | 1.6° | 13.8° |
| O18 | C12 | C21 | C16 | 179.3° | 166.2° |
| O18 | C12 | C18 | C17 | 179.7° | 166.4° |
| C21 | C12 | C18 | C17 | 1.2° | 13.5° |
| C22 | C13 | H13 | H13A | 119.5° | 120.0° |
| C13 | C22 | H22 | H22A | 120.0° | 119.9° |
| C13 | C22 | H22 | H22B | 120.0° | 120.0° |
| C13 | C22 | H22A | H22B | 120.0° | 120.0° |
| H13 | C13 | C22 | H22 | 60.0° | 180.0° |
| H13 | C13 | C22 | H22A | 180.0° | 60.0° |
| H13 | C13 | C22 | H22B | 60.0° | 60.0° |
| H13A | C13 | C22 | H22 | 60.0° | 60.1° |
| H13A | C13 | C22 | H22A | 60.0° | 180.0° |
| H13A | C13 | C22 | H22B | 180.0° | 60.0° |
| O17 | C14 | O16 | C15 | 8.7° | 0.0° |
| C14 | O16 | C15 | H15 | 180.0° | 180.0° |
| C14 | O16 | C15 | H15A | 60.0° | 60.0° |
| C14 | O16 | C15 | H15B | 60.0° | 60.0° |
| O16 | C15 | H15 | H15A | 120.0° | 120.0° |
| O16 | C15 | H15 | H15B | 120.0° | 120.0° |
| O16 | C15 | H15A | H15B | 120.0° | 120.1° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
