BVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| O21 | C13 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O23 | C11 | sing | 1.36Å | 1.33Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O25 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.46Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.55Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.57Å | |
| C14 | C15 | doub | 1.37Å | 1.49Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.51Å | 1.45Å | |
| C10 | C15 | sing | 1.40Å | 1.57Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.58Å | |
| C9 | C8 | sing | 1.46Å | 1.59Å | |
| C9 | O24 | doub | 1.22Å | 1.23Å | |
| C20 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.31Å | 1.36Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C13 | 151.4° | 117.0° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.5° |
| O21 | C22 | H22B | 109.5° | 109.5° |
| O21 | C13 | C12 | 105.8° | 119.9° |
| O21 | C13 | C14 | 129.5° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C3 | C2 | C1 | 121.1° | 119.9° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | O25 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| O23 | C11 | C12 | 115.9° | 120.1° |
| O23 | C11 | C10 | 127.7° | 120.1° |
| C11 | O23 | HO23 | 109.5° | 114.0° |
| C13 | C12 | C11 | 128.6° | 120.1° |
| C12 | C13 | C14 | 124.1° | 120.3° |
| C13 | C12 | H12 | 115.7° | 119.9° |
| C12 | C11 | C10 | 116.4° | 119.8° |
| C11 | C12 | H12 | 115.7° | 120.0° |
| C2 | C1 | C7 | 138.0° | 120.1° |
| C2 | C1 | C6 | 118.3° | 119.8° |
| C1 | C2 | H2 | 119.5° | 120.1° |
| O25 | C4 | C5 | 120.1° | 119.8° |
| C4 | O25 | HO25 | 109.5° | 114.0° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C13 | C14 | C16 | 105.6° | 119.9° |
| C13 | C14 | C15 | 108.2° | 120.2° |
| C11 | C10 | C15 | 114.5° | 119.7° |
| C11 | C10 | C9 | 125.3° | 120.2° |
| C7 | C1 | C6 | 101.5° | 120.1° |
| C1 | C7 | C8 | 145.3° | 120.0° |
| C1 | C7 | H7 | 107.3° | 120.0° |
| C1 | C6 | C5 | 121.1° | 119.9° |
| C1 | C6 | H6 | 119.4° | 120.1° |
| C6 | C5 | H5 | 120.3° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C16 | C14 | C15 | 146.1° | 119.9° |
| C14 | C16 | C17 | 114.0° | 109.5° |
| C14 | C16 | H16 | 108.0° | 109.4° |
| C14 | C16 | H16A | 107.0° | 109.5° |
| C14 | C15 | C10 | 127.9° | 120.0° |
| C14 | C15 | H15 | 116.0° | 120.0° |
| C7 | C8 | C9 | 117.8° | 120.1° |
| C7 | C8 | H8 | 121.1° | 120.0° |
| C8 | C7 | H7 | 107.3° | 119.9° |
| C16 | C17 | C18 | 131.5° | 120.0° |
| C17 | C16 | H16 | 108.0° | 109.5° |
| C17 | C16 | H16A | 106.9° | 109.5° |
| C16 | C17 | H17 | 114.2° | 120.0° |
| C15 | C10 | C9 | 120.2° | 120.2° |
| C10 | C15 | H15 | 116.0° | 120.0° |
| C10 | C9 | C8 | 141.6° | 120.0° |
| C10 | C9 | O24 | 112.1° | 120.0° |
| C8 | C9 | O24 | 105.8° | 120.0° |
| C9 | C8 | H8 | 121.1° | 120.0° |
| C20 | C18 | C17 | 135.1° | 120.0° |
| C20 | C18 | C19 | 122.9° | 120.0° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.4° | 109.5° |
| C18 | C20 | H20B | 109.5° | 109.5° |
| C17 | C18 | C19 | 102.0° | 120.0° |
| C18 | C17 | H17 | 114.3° | 120.0° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H16 | C16 | H16A | 113.1° | 109.4° |
| H20 | C20 | H20A | 109.4° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C13 | C12 | 171.4° | 0.1° |
| C22 | O21 | C13 | C14 | 0.7° | 180.0° |
| O21 | C22 | H22 | H22A | 120.0° | 120.0° |
| O21 | C22 | H22 | H22B | 120.0° | 120.0° |
| O21 | C22 | H22A | H22B | 120.0° | 120.0° |
| O21 | C13 | C12 | C14 | 171.3° | 179.9° |
| O21 | C13 | C12 | C11 | 177.6° | 180.0° |
| O21 | C13 | C14 | C16 | 7.0° | 0.1° |
| O21 | C13 | C14 | C15 | 173.8° | 180.0° |
| O21 | C13 | C12 | H12 | 2.4° | 0.1° |
| C13 | O21 | C22 | H22 | 7.9° | 180.0° |
| C13 | O21 | C22 | H22A | 127.9° | 60.0° |
| C13 | O21 | C22 | H22B | 112.0° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | O25 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C7 | 159.6° | 179.8° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | O25 | C5 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | H2 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | O25 | HO25 | 32.4° | 89.7° |
| O23 | C11 | C12 | C13 | 176.9° | 179.9° |
| O23 | C11 | C12 | C10 | 178.3° | 180.0° |
| O23 | C11 | C10 | C15 | 178.5° | 180.0° |
| O23 | C11 | C10 | C9 | 1.0° | 0.2° |
| O23 | C11 | C12 | H12 | 3.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C13 | C14 | C16 | 176.1° | 180.0° |
| C12 | C13 | C14 | C15 | 4.7° | 0.1° |
| C11 | C12 | C13 | C14 | 6.3° | 0.1° |
| C12 | C11 | C10 | C15 | 3.4° | 0.0° |
| C12 | C11 | C10 | C9 | 177.1° | 179.8° |
| C12 | C11 | O23 | HO23 | 0.9° | 90.0° |
| C2 | C1 | C7 | C6 | 161.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C7 | C8 | 168.1° | 179.9° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | H7 | 11.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| O25 | C4 | C5 | C6 | 179.4° | 180.0° |
| O25 | C4 | C5 | H5 | 0.5° | 0.3° |
| O25 | C4 | C3 | H3 | 0.7° | 0.3° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C4 | O25 | HO25 | 147.3° | 90.0° |
| C13 | C14 | C16 | C15 | 178.6° | 179.9° |
| C13 | C14 | C16 | C17 | 167.9° | 85.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.1° |
| C14 | C13 | C12 | H12 | 173.7° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 179.7° |
| C13 | C14 | C16 | H16 | 72.1° | 155.0° |
| C13 | C14 | C16 | H16A | 49.9° | 35.1° |
| C11 | C10 | C15 | C14 | 4.5° | 0.0° |
| C11 | C10 | C15 | C9 | 179.6° | 179.7° |
| C11 | C10 | C9 | C8 | 3.2° | 179.7° |
| C11 | C10 | C9 | O24 | 173.5° | 0.3° |
| C10 | C11 | O23 | HO23 | 179.0° | 90.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C10 | C15 | H15 | 175.5° | 179.8° |
| C7 | C1 | C6 | C5 | 166.1° | 179.5° |
| C1 | C7 | C8 | H7 | 180.0° | 179.9° |
| C1 | C7 | C8 | C9 | 177.2° | 180.0° |
| C7 | C1 | C2 | H2 | 20.4° | 0.0° |
| C7 | C1 | C6 | H6 | 13.9° | 0.0° |
| C1 | C7 | C8 | H8 | 2.8° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C6 | C1 | C7 | C8 | 30.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | C7 | H7 | 149.7° | 180.0° |
| C14 | C16 | C17 | H16 | 120.0° | 119.9° |
| C14 | C16 | C17 | H16A | 118.0° | 120.1° |
| C16 | C14 | C15 | C10 | 178.1° | 180.0° |
| C14 | C16 | C17 | C18 | 176.2° | 121.8° |
| C16 | C14 | C15 | H15 | 1.9° | 0.2° |
| C14 | C16 | H16 | H16A | 118.2° | 120.0° |
| C14 | C16 | C17 | H17 | 3.8° | 58.3° |
| C15 | C14 | C16 | C17 | 13.5° | 94.9° |
| C14 | C15 | C10 | H15 | 180.0° | 179.8° |
| C14 | C15 | C10 | C9 | 176.0° | 179.8° |
| C15 | C14 | C16 | H16 | 106.4° | 25.1° |
| C15 | C14 | C16 | H16A | 131.5° | 145.0° |
| C7 | C8 | C9 | C10 | 13.2° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | O24 | 176.1° | 0.0° |
| C16 | C17 | C18 | C20 | 6.6° | 174.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 173.8° | 5.9° |
| C17 | C16 | H16 | H16A | 118.1° | 120.0° |
| C15 | C10 | C9 | C8 | 177.3° | 0.0° |
| C15 | C10 | C9 | O24 | 7.0° | 180.0° |
| C10 | C9 | C8 | O24 | 170.7° | 180.0° |
| C10 | C9 | C8 | H8 | 166.8° | 0.1° |
| C9 | C10 | C15 | H15 | 4.0° | 0.0° |
| C9 | C8 | C7 | H7 | 2.8° | 0.1° |
| O24 | C9 | C8 | H8 | 3.9° | 179.9° |
| C20 | C18 | C17 | C19 | 179.5° | 179.9° |
| C20 | C18 | C17 | H17 | 173.3° | 5.8° |
| C18 | C20 | H20 | H20A | 120.0° | 120.1° |
| C18 | C20 | H20 | H20B | 120.0° | 120.0° |
| C18 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | C18 | C19 | H19 | 93.4° | 95.2° |
| C20 | C18 | C19 | H19A | 146.6° | 24.8° |
| C20 | C18 | C19 | H19B | 26.6° | 144.7° |
| C18 | C17 | C16 | H16 | 56.2° | 1.8° |
| C18 | C17 | C16 | H16A | 65.8° | 118.2° |
| C17 | C18 | C20 | H20 | 157.1° | 90.0° |
| C17 | C18 | C20 | H20A | 37.1° | 150.0° |
| C17 | C18 | C20 | H20B | 82.9° | 30.1° |
| C17 | C18 | C19 | H19 | 87.0° | 84.8° |
| C17 | C18 | C19 | H19A | 33.0° | 155.2° |
| C17 | C18 | C19 | H19B | 153.0° | 35.2° |
| C19 | C18 | C17 | H17 | 6.2° | 174.2° |
| C19 | C18 | C20 | H20 | 22.3° | 90.0° |
| C19 | C18 | C20 | H20A | 142.3° | 30.1° |
| C19 | C18 | C20 | H20B | 97.7° | 150.0° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.3° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| H8 | C8 | C7 | H7 | 177.2° | 180.0° |
| H22 | C22 | H22A | H22B | 119.9° | 120.0° |
| H16 | C16 | C17 | H17 | 123.8° | 178.3° |
| H16A | C16 | C17 | H17 | 114.2° | 61.7° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
