374
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | F2 | sing | 1.35Å | 1.41Å | |
| C21 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.39Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | N1 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | O2 | doub | 1.22Å | 1.24Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| O3 | C13 | doub | 1.22Å | 1.24Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.47Å | 1.49Å | |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.47Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C20 | sing | 1.35Å | 1.34Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C18 | sing | 1.43Å | 1.43Å | |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.1° | 117.0° |
| O1 | C1 | H20 | 109.5° | 109.5° |
| O1 | C1 | H21 | 109.5° | 109.5° |
| O1 | C1 | H22 | 109.5° | 109.5° |
| O1 | C2 | C22 | 117.3° | 119.9° |
| O1 | C2 | C3 | 124.5° | 119.9° |
| C22 | C2 | C3 | 118.2° | 120.3° |
| C2 | C22 | C21 | 121.4° | 120.1° |
| C2 | C22 | H19 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H23 | 119.7° | 119.9° |
| C22 | C21 | F2 | 115.6° | 120.1° |
| C22 | C21 | C5 | 120.1° | 119.8° |
| C21 | C22 | H19 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C4 | C3 | H23 | 119.7° | 119.9° |
| C3 | C4 | H24 | 119.6° | 120.0° |
| F2 | C21 | C5 | 124.3° | 120.1° |
| C21 | C5 | C4 | 118.8° | 119.8° |
| C21 | C5 | C6 | 124.1° | 120.1° |
| C4 | C5 | C6 | 116.8° | 120.1° |
| C5 | C4 | H24 | 119.6° | 120.0° |
| C5 | C6 | N1 | 124.9° | 120.0° |
| C5 | C6 | O2 | 114.4° | 120.0° |
| C8 | C7 | N1 | 112.9° | 108.7° |
| C7 | C8 | C9 | 111.9° | 109.8° |
| C7 | C8 | N2 | 113.0° | 108.7° |
| C7 | C8 | H13 | 107.2° | 109.6° |
| C8 | C7 | H17 | 108.6° | 109.6° |
| C8 | C7 | H18 | 108.6° | 109.6° |
| C7 | N1 | C6 | 125.0° | 120.6° |
| C7 | N1 | C12 | 118.4° | 118.7° |
| N1 | C7 | H17 | 108.6° | 109.6° |
| N1 | C7 | H18 | 108.6° | 109.5° |
| C9 | C8 | N2 | 109.8° | 109.6° |
| C9 | C8 | H13 | 107.0° | 109.6° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.4° | 109.4° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| N1 | C6 | O2 | 120.6° | 120.0° |
| C6 | N1 | C12 | 116.6° | 120.7° |
| C8 | N2 | C13 | 117.0° | 120.6° |
| C8 | N2 | C10 | 119.4° | 118.8° |
| N2 | C8 | H13 | 107.7° | 109.6° |
| N1 | C12 | C10 | 112.3° | 108.6° |
| N1 | C12 | H8 | 108.8° | 109.6° |
| N1 | C12 | H9 | 108.8° | 109.8° |
| O3 | C13 | N2 | 122.1° | 120.0° |
| O3 | C13 | C14 | 119.0° | 120.0° |
| C13 | N2 | C10 | 123.6° | 120.6° |
| N2 | C13 | C14 | 118.9° | 120.0° |
| N2 | C10 | C12 | 111.0° | 108.7° |
| N2 | C10 | C11 | 112.8° | 109.6° |
| N2 | C10 | H7 | 108.1° | 109.7° |
| C12 | C10 | C11 | 109.0° | 109.6° |
| C12 | C10 | H7 | 108.0° | 109.7° |
| C10 | C12 | H8 | 108.7° | 109.7° |
| C10 | C12 | H9 | 108.7° | 109.6° |
| C13 | C14 | C15 | 118.1° | 120.1° |
| C13 | C14 | C20 | 121.9° | 120.1° |
| C11 | C10 | H7 | 107.7° | 109.6° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C15 | C14 | C20 | 120.1° | 119.8° |
| C14 | C15 | C16 | 119.4° | 119.9° |
| C14 | C15 | H6 | 120.3° | 120.0° |
| C14 | C20 | F1 | 119.0° | 120.1° |
| C14 | C20 | C19 | 120.5° | 119.8° |
| C15 | C16 | C17 | 121.3° | 120.2° |
| C15 | C16 | H5 | 119.4° | 119.9° |
| C16 | C15 | H6 | 120.3° | 120.0° |
| F1 | C20 | C19 | 120.4° | 120.1° |
| C20 | C19 | C17 | 120.3° | 120.1° |
| C20 | C19 | H1 | 119.9° | 120.0° |
| C16 | C17 | C19 | 118.4° | 120.2° |
| C16 | C17 | O4 | 123.1° | 119.9° |
| C17 | C16 | H5 | 119.3° | 119.9° |
| C19 | C17 | O4 | 118.5° | 119.9° |
| C17 | C19 | H1 | 119.8° | 119.9° |
| C17 | O4 | C18 | 116.9° | 117.0° |
| O4 | C18 | H2 | 109.5° | 109.5° |
| O4 | C18 | H3 | 109.5° | 109.4° |
| O4 | C18 | H4 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H4 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.6° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H14 | C9 | H16 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.4° | 109.8° |
| H20 | C1 | H21 | 109.5° | 109.4° |
| H20 | C1 | H22 | 109.5° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C22 | 149.1° | 180.0° |
| C1 | O1 | C2 | C3 | 32.3° | 0.0° |
| O1 | C1 | H20 | H21 | 120.0° | 120.0° |
| O1 | C1 | H20 | H22 | 120.0° | 120.0° |
| O1 | C1 | H21 | H22 | 120.0° | 120.1° |
| O1 | C2 | C22 | C3 | 178.7° | 180.0° |
| O1 | C2 | C22 | C21 | 179.3° | 180.0° |
| O1 | C2 | C3 | C4 | 179.1° | 179.7° |
| O1 | C2 | C22 | H19 | 0.7° | 0.0° |
| C2 | O1 | C1 | H20 | 180.0° | 180.0° |
| C2 | O1 | C1 | H21 | 60.0° | 60.0° |
| C2 | O1 | C1 | H22 | 60.0° | 60.0° |
| O1 | C2 | C3 | H23 | 0.9° | 0.0° |
| C2 | C22 | C21 | H19 | 180.0° | 180.0° |
| C22 | C2 | C3 | C4 | 0.5° | 0.2° |
| C2 | C22 | C21 | F2 | 178.7° | 180.0° |
| C2 | C22 | C21 | C5 | 1.8° | 0.0° |
| C22 | C2 | C3 | H23 | 179.5° | 180.0° |
| C3 | C2 | C22 | C21 | 0.6° | 0.0° |
| C2 | C3 | C4 | H23 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.6° | 0.5° |
| C3 | C2 | C22 | H19 | 179.4° | 180.0° |
| C2 | C3 | C4 | H24 | 178.3° | 180.0° |
| C22 | C21 | F2 | C5 | 179.5° | 180.0° |
| C22 | C21 | C5 | C4 | 2.8° | 0.3° |
| C22 | C21 | C5 | C6 | 176.2° | 180.0° |
| C3 | C4 | C5 | C21 | 2.7° | 0.5° |
| C3 | C4 | C5 | H24 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 176.6° | 179.8° |
| F2 | C21 | C5 | C4 | 177.7° | 179.7° |
| F2 | C21 | C5 | C6 | 4.3° | 0.0° |
| F2 | C21 | C22 | H19 | 1.3° | 0.0° |
| C21 | C5 | C4 | C6 | 173.9° | 179.7° |
| C21 | C5 | C6 | N1 | 58.1° | 127.5° |
| C21 | C5 | C6 | O2 | 119.5° | 52.5° |
| C5 | C21 | C22 | H19 | 178.2° | 180.0° |
| C21 | C5 | C4 | H24 | 177.2° | 180.0° |
| C4 | C5 | C6 | N1 | 128.4° | 52.8° |
| C4 | C5 | C6 | O2 | 54.0° | 127.2° |
| C5 | C4 | C3 | H23 | 178.4° | 179.8° |
| C5 | C6 | N1 | C7 | 1.6° | 5.3° |
| C5 | C6 | N1 | O2 | 177.4° | 180.0° |
| C5 | C6 | N1 | C12 | 178.3° | 174.4° |
| C6 | C5 | C4 | H24 | 3.3° | 0.2° |
| C8 | C7 | N1 | H17 | 120.5° | 119.7° |
| C8 | C7 | N1 | H18 | 120.5° | 119.8° |
| C7 | C8 | C9 | N2 | 126.3° | 119.3° |
| C7 | C8 | C9 | H13 | 117.2° | 120.4° |
| C8 | C7 | N1 | C6 | 159.1° | 124.8° |
| C7 | C8 | N2 | H13 | 118.2° | 119.8° |
| C8 | C7 | N1 | C12 | 21.0° | 55.5° |
| C7 | C8 | N2 | C13 | 157.2° | 124.7° |
| C7 | C8 | N2 | C10 | 24.4° | 55.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.3° |
| C7 | C8 | C9 | H15 | 60.0° | 60.8° |
| C7 | C8 | C9 | H16 | 60.0° | 59.2° |
| C8 | C7 | H17 | H18 | 118.4° | 120.5° |
| N1 | C7 | C8 | C9 | 76.3° | 169.3° |
| C7 | N1 | C6 | C12 | 179.9° | 179.7° |
| C7 | N1 | C6 | O2 | 179.0° | 174.7° |
| N1 | C7 | C8 | N2 | 48.2° | 49.5° |
| C7 | N1 | C12 | C10 | 29.7° | 55.4° |
| C7 | N1 | C12 | H8 | 90.7° | 175.3° |
| C7 | N1 | C12 | H9 | 150.2° | 64.3° |
| N1 | C7 | C8 | H13 | 166.7° | 70.3° |
| N1 | C7 | H17 | H18 | 118.4° | 120.3° |
| C9 | C8 | N2 | H13 | 116.2° | 120.3° |
| C9 | C8 | N2 | C13 | 77.2° | 4.8° |
| C9 | C8 | N2 | C10 | 101.2° | 174.9° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H16 | 120.0° | 120.0° |
| C8 | C9 | H15 | H16 | 120.0° | 120.0° |
| C9 | C8 | C7 | H17 | 44.3° | 49.6° |
| C9 | C8 | C7 | H18 | 163.2° | 71.0° |
| C6 | N1 | C12 | C10 | 150.1° | 124.8° |
| C6 | N1 | C12 | H8 | 89.5° | 5.0° |
| C6 | N1 | C12 | H9 | 29.7° | 115.4° |
| C6 | N1 | C7 | H17 | 38.6° | 115.5° |
| C6 | N1 | C7 | H18 | 80.3° | 5.0° |
| O2 | C6 | N1 | C12 | 0.8° | 5.6° |
| C8 | N2 | C13 | O3 | 0.2° | 5.0° |
| C8 | N2 | C13 | C10 | 178.3° | 179.7° |
| C8 | N2 | C10 | C12 | 25.9° | 54.9° |
| C8 | N2 | C13 | C14 | 178.3° | 175.1° |
| C8 | N2 | C10 | C11 | 96.7° | 64.8° |
| C8 | N2 | C10 | H7 | 144.3° | 174.9° |
| N2 | C8 | C9 | H14 | 53.7° | 60.0° |
| N2 | C8 | C9 | H15 | 173.7° | 180.0° |
| N2 | C8 | C9 | H16 | 66.3° | 60.0° |
| N2 | C8 | C7 | H17 | 168.8° | 70.3° |
| N2 | C8 | C7 | H18 | 72.3° | 169.2° |
| N1 | C12 | C10 | N2 | 52.9° | 49.4° |
| N1 | C12 | C10 | H8 | 120.4° | 119.8° |
| N1 | C12 | C10 | H9 | 120.4° | 119.9° |
| N1 | C12 | C10 | C11 | 71.9° | 70.4° |
| N1 | C12 | C10 | H7 | 171.3° | 169.3° |
| N1 | C12 | H8 | H9 | 118.7° | 120.5° |
| C12 | N1 | C7 | H17 | 141.6° | 64.3° |
| C12 | N1 | C7 | H18 | 99.5° | 175.2° |
| O3 | C13 | N2 | C14 | 178.1° | 180.0° |
| O3 | C13 | N2 | C10 | 178.6° | 174.7° |
| O3 | C13 | C14 | C15 | 75.5° | 136.2° |
| O3 | C13 | C14 | C20 | 104.5° | 43.2° |
| C13 | N2 | C10 | C12 | 152.3° | 124.8° |
| C13 | N2 | C10 | C11 | 85.0° | 115.5° |
| N2 | C13 | C14 | C15 | 102.6° | 43.8° |
| N2 | C13 | C14 | C20 | 77.4° | 136.8° |
| C13 | N2 | C10 | H7 | 34.0° | 4.8° |
| C13 | N2 | C8 | H13 | 39.0° | 115.4° |
| N2 | C10 | C12 | C11 | 124.8° | 119.8° |
| N2 | C10 | C12 | H7 | 118.4° | 119.9° |
| C10 | N2 | C13 | C14 | 3.4° | 5.2° |
| N2 | C10 | C11 | H7 | 119.3° | 120.4° |
| N2 | C10 | C12 | H8 | 67.5° | 169.2° |
| N2 | C10 | C12 | H9 | 173.4° | 70.5° |
| N2 | C10 | C11 | H10 | 180.0° | 60.0° |
| N2 | C10 | C11 | H11 | 60.0° | 180.0° |
| N2 | C10 | C11 | H12 | 60.0° | 60.0° |
| C10 | N2 | C8 | H13 | 142.6° | 64.8° |
| C12 | C10 | C11 | H7 | 116.9° | 120.4° |
| C10 | C12 | H8 | H9 | 118.7° | 120.3° |
| C12 | C10 | C11 | H10 | 56.2° | 179.1° |
| C12 | C10 | C11 | H11 | 63.8° | 60.8° |
| C12 | C10 | C11 | H12 | 176.2° | 59.2° |
| C13 | C14 | C15 | C20 | 180.0° | 179.4° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C20 | F1 | 1.6° | 0.3° |
| C13 | C14 | C20 | C19 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 0.1° | 0.3° |
| C11 | C10 | C12 | H8 | 167.7° | 49.4° |
| C11 | C10 | C12 | H9 | 48.5° | 169.8° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.6° |
| C15 | C14 | C20 | F1 | 178.4° | 179.7° |
| C15 | C14 | C20 | C19 | 0.2° | 0.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.4° |
| C14 | C15 | C16 | H5 | 179.9° | 179.7° |
| C20 | C14 | C15 | C16 | 0.1° | 0.6° |
| C14 | C20 | F1 | C19 | 178.6° | 179.7° |
| C14 | C20 | C19 | C17 | 0.8° | 0.3° |
| C14 | C20 | C19 | H1 | 179.3° | 179.8° |
| C20 | C14 | C15 | H6 | 179.9° | 179.8° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | C19 | 0.6° | 0.1° |
| C15 | C16 | C17 | O4 | 179.1° | 180.0° |
| F1 | C20 | C19 | C17 | 177.8° | 180.0° |
| F1 | C20 | C19 | H1 | 2.2° | 0.0° |
| C20 | C19 | C17 | C16 | 0.9° | 0.0° |
| C20 | C19 | C17 | H1 | 180.0° | 180.0° |
| C20 | C19 | C17 | O4 | 179.5° | 180.0° |
| C16 | C17 | C19 | O4 | 178.5° | 179.9° |
| C16 | C17 | O4 | C18 | 30.2° | 0.1° |
| C16 | C17 | C19 | H1 | 179.1° | 180.0° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C19 | C17 | O4 | C18 | 151.4° | 180.0° |
| C19 | C17 | C16 | H5 | 179.4° | 180.0° |
| O4 | C17 | C19 | H1 | 0.6° | 0.1° |
| C17 | O4 | C18 | H2 | 180.0° | 180.0° |
| C17 | O4 | C18 | H3 | 60.0° | 60.0° |
| C17 | O4 | C18 | H4 | 60.0° | 60.0° |
| O4 | C17 | C16 | H5 | 1.0° | 0.0° |
| O4 | C18 | H2 | H3 | 120.0° | 120.0° |
| O4 | C18 | H2 | H4 | 120.0° | 120.0° |
| O4 | C18 | H3 | H4 | 120.0° | 120.0° |
| H2 | C18 | H3 | H4 | 120.0° | 120.0° |
| H5 | C16 | C15 | H6 | 0.1° | 0.1° |
| H7 | C10 | C12 | H8 | 50.9° | 70.9° |
| H7 | C10 | C12 | H9 | 68.2° | 49.4° |
| H7 | C10 | C11 | H10 | 60.7° | 60.4° |
| H7 | C10 | C11 | H11 | 179.3° | 59.6° |
| H7 | C10 | C11 | H12 | 59.3° | 179.6° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H13 | C8 | C9 | H14 | 62.8° | 60.3° |
| H13 | C8 | C9 | H15 | 57.2° | 59.7° |
| H13 | C8 | C9 | H16 | 177.2° | 179.7° |
| H13 | C8 | C7 | H17 | 72.8° | 169.9° |
| H13 | C8 | C7 | H18 | 46.2° | 49.4° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
| H20 | C1 | H21 | H22 | 120.0° | 119.9° |
| H23 | C3 | C4 | H24 | 1.7° | 0.2° |
