A1JOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.27Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | O26 | sing | 1.34Å | 1.25Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| N15 | C16 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| F24 | C21 | sing | 1.40Å | 1.36Å | |
| C20 | C21 | sing | 1.51Å | 1.49Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| F23 | C21 | sing | 1.40Å | 1.33Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | F22 | sing | 1.40Å | 1.35Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| O26 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 118.7° | 120.0° |
| O1 | C2 | O26 | 125.1° | 120.0° |
| C2 | C3 | C4 | 115.7° | 109.5° |
| C3 | C2 | O26 | 116.2° | 120.0° |
| C2 | C3 | H1 | 107.9° | 109.5° |
| C2 | C3 | H2 | 107.9° | 109.5° |
| C3 | C4 | C5 | 117.7° | 109.5° |
| C4 | C3 | H1 | 107.9° | 109.5° |
| C4 | C3 | H2 | 107.9° | 109.4° |
| C3 | C4 | H3 | 107.4° | 109.5° |
| C3 | C4 | H4 | 107.4° | 109.4° |
| C2 | O26 | H15 | 109.5° | 117.0° |
| C4 | C5 | C6 | 127.5° | 125.7° |
| C4 | C5 | N14 | 121.0° | 125.7° |
| C5 | C4 | H3 | 107.4° | 109.5° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| C6 | C5 | N14 | 111.4° | 108.6° |
| C5 | C6 | C7 | 106.0° | 107.9° |
| C5 | C6 | H5 | 127.0° | 126.1° |
| C5 | N14 | N15 | 104.8° | 108.5° |
| C6 | C7 | N15 | 105.8° | 107.3° |
| C6 | C7 | C8 | 129.5° | 126.3° |
| C7 | C6 | H5 | 127.0° | 126.0° |
| N14 | N15 | C7 | 111.9° | 107.7° |
| N14 | N15 | C16 | 119.1° | 126.2° |
| N15 | C7 | C8 | 124.7° | 126.4° |
| C7 | N15 | C16 | 129.0° | 126.1° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | C13 | 120.3° | 120.2° |
| N15 | C16 | C25 | 119.7° | 120.0° |
| N15 | C16 | C17 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C9 | C8 | C13 | 118.8° | 119.7° |
| C8 | C9 | H6 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | H6 | 119.9° | 120.1° |
| C9 | C10 | H7 | 119.8° | 119.9° |
| C8 | C13 | C12 | 120.5° | 119.8° |
| C8 | C13 | H10 | 119.7° | 120.0° |
| C25 | C16 | C17 | 120.3° | 119.9° |
| C16 | C25 | C20 | 119.5° | 119.9° |
| C16 | C25 | H14 | 120.2° | 120.1° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C16 | C17 | H11 | 120.1° | 120.1° |
| C25 | C20 | C21 | 120.1° | 120.0° |
| C25 | C20 | C19 | 119.9° | 120.1° |
| C20 | C25 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.3° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | H8 | 120.1° | 119.9° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C12 | H9 | 119.9° | 119.9° |
| C12 | C13 | H10 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H11 | 120.1° | 120.0° |
| C17 | C18 | H12 | 119.9° | 119.9° |
| C12 | C11 | H8 | 120.1° | 119.8° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| F24 | C21 | C20 | 112.6° | 109.5° |
| F24 | C21 | F23 | 108.4° | 109.5° |
| F24 | C21 | F22 | 106.2° | 109.5° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C20 | C21 | F23 | 110.7° | 109.5° |
| C20 | C21 | F22 | 112.0° | 109.5° |
| C20 | C19 | C18 | 120.4° | 120.1° |
| C20 | C19 | H13 | 119.8° | 119.9° |
| F23 | C21 | F22 | 106.6° | 109.4° |
| C19 | C18 | H12 | 119.9° | 120.0° |
| C18 | C19 | H13 | 119.8° | 119.9° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O26 | 178.7° | 179.7° |
| O1 | C2 | C3 | C4 | 83.5° | 0.2° |
| O1 | C2 | C3 | H1 | 37.4° | 120.3° |
| O1 | C2 | C3 | H2 | 155.6° | 119.7° |
| O1 | C2 | O26 | H15 | 0.0° | 0.2° |
| C2 | C3 | C4 | H1 | 120.9° | 120.0° |
| C2 | C3 | C4 | H2 | 120.9° | 120.0° |
| C2 | C3 | C4 | C5 | 49.4° | 180.0° |
| C2 | C3 | H1 | H2 | 117.2° | 120.0° |
| C2 | C3 | C4 | H3 | 71.8° | 59.9° |
| C2 | C3 | C4 | H4 | 170.6° | 60.0° |
| C3 | C2 | O26 | H15 | 178.5° | 180.0° |
| C4 | C3 | C2 | O26 | 97.8° | 180.0° |
| C3 | C4 | C5 | H3 | 121.2° | 120.0° |
| C3 | C4 | C5 | H4 | 121.2° | 119.9° |
| C3 | C4 | C5 | C6 | 85.0° | 125.0° |
| C3 | C4 | C5 | N14 | 93.1° | 55.3° |
| C4 | C3 | H1 | H2 | 117.2° | 120.0° |
| C3 | C4 | H3 | H4 | 116.3° | 120.0° |
| O26 | C2 | C3 | H1 | 141.3° | 60.0° |
| O26 | C2 | C3 | H2 | 23.1° | 60.0° |
| C4 | C5 | C6 | N14 | 178.3° | 179.7° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | N14 | N15 | 178.4° | 179.9° |
| C5 | C4 | C3 | H1 | 170.3° | 60.0° |
| C5 | C4 | C3 | H2 | 71.5° | 60.0° |
| C5 | C4 | H3 | H4 | 116.3° | 120.0° |
| C4 | C5 | C6 | H5 | 1.7° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | N14 | N15 | 0.0° | 0.4° |
| C5 | C6 | C7 | N15 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 177.7° | 180.0° |
| C6 | C5 | C4 | H3 | 36.2° | 5.0° |
| C6 | C5 | C4 | H4 | 153.8° | 115.0° |
| N14 | C5 | C6 | C7 | 0.0° | 0.2° |
| C5 | N14 | N15 | C7 | 0.1° | 0.4° |
| C5 | N14 | N15 | C16 | 179.1° | 179.8° |
| N14 | C5 | C4 | H3 | 145.7° | 175.3° |
| N14 | C5 | C4 | H4 | 28.1° | 64.7° |
| N14 | C5 | C6 | H5 | 180.0° | 179.7° |
| C6 | C7 | N15 | N14 | 0.1° | 0.2° |
| C6 | C7 | N15 | C8 | 177.8° | 180.0° |
| C6 | C7 | N15 | C16 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 57.1° | 154.2° |
| C6 | C7 | C8 | C13 | 123.7° | 25.5° |
| N14 | N15 | C7 | C16 | 179.0° | 179.8° |
| N14 | N15 | C7 | C8 | 177.8° | 179.8° |
| N14 | N15 | C16 | C25 | 63.7° | 45.6° |
| N14 | N15 | C16 | C17 | 122.5° | 134.1° |
| N15 | C7 | C8 | C9 | 125.6° | 25.9° |
| N15 | C7 | C8 | C13 | 53.6° | 154.5° |
| C7 | N15 | C16 | C25 | 117.3° | 134.6° |
| C7 | N15 | C16 | C17 | 56.5° | 45.6° |
| N15 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | N15 | C16 | 3.2° | 0.1° |
| C7 | C8 | C9 | C13 | 179.2° | 179.7° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C7 | C8 | C13 | C12 | 179.1° | 179.7° |
| C8 | C7 | C6 | H5 | 2.3° | 0.0° |
| C7 | C8 | C9 | H6 | 0.9° | 0.0° |
| C7 | C8 | C13 | H10 | 0.9° | 0.0° |
| N15 | C16 | C25 | C17 | 173.8° | 179.7° |
| N15 | C16 | C25 | C20 | 173.4° | 179.7° |
| N15 | C16 | C17 | C18 | 173.5° | 179.9° |
| N15 | C16 | C17 | H11 | 6.5° | 0.0° |
| N15 | C16 | C25 | H14 | 6.5° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.6° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C9 | C8 | C13 | H10 | 179.9° | 179.7° |
| C10 | C9 | C8 | C13 | 0.1° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H8 | 179.9° | 180.0° |
| C8 | C13 | C12 | H10 | 180.0° | 179.7° |
| C8 | C13 | C12 | C11 | 0.0° | 0.6° |
| C13 | C8 | C9 | H6 | 180.0° | 179.7° |
| C8 | C13 | C12 | H9 | 180.0° | 179.7° |
| C16 | C25 | C20 | H14 | 180.0° | 179.7° |
| C25 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C25 | C20 | C21 | 177.2° | 179.7° |
| C16 | C25 | C20 | C19 | 0.4° | 0.5° |
| C25 | C16 | C17 | H11 | 179.7° | 179.8° |
| C17 | C16 | C25 | C20 | 0.4° | 0.5° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | H12 | 179.7° | 180.0° |
| C17 | C16 | C25 | H14 | 179.7° | 179.8° |
| C25 | C20 | C21 | F24 | 35.9° | 60.3° |
| C25 | C20 | C21 | C19 | 177.6° | 179.7° |
| C25 | C20 | C21 | F23 | 85.7° | 59.7° |
| C25 | C20 | C19 | C18 | 0.3° | 0.2° |
| C25 | C20 | C21 | F22 | 155.5° | 179.7° |
| C25 | C20 | C19 | H13 | 179.6° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.8° |
| C13 | C12 | C11 | H8 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | H13 | 179.7° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| F24 | C21 | C20 | F23 | 121.6° | 120.0° |
| F24 | C21 | C20 | F22 | 119.6° | 120.0° |
| F24 | C21 | C20 | C19 | 141.7° | 119.9° |
| F24 | C21 | F23 | F22 | 114.0° | 119.9° |
| C20 | C21 | F23 | F22 | 122.0° | 120.0° |
| C21 | C20 | C19 | C18 | 177.2° | 180.0° |
| C21 | C20 | C19 | H13 | 2.8° | 0.1° |
| C21 | C20 | C25 | H14 | 2.8° | 0.0° |
| C19 | C20 | C21 | F23 | 96.8° | 120.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | C20 | C21 | F22 | 22.1° | 0.1° |
| C20 | C19 | C18 | H12 | 179.7° | 180.0° |
| C19 | C20 | C25 | H14 | 179.6° | 179.8° |
| C19 | C18 | C17 | H11 | 179.7° | 179.9° |
| H1 | C3 | C4 | H3 | 49.1° | 180.0° |
| H1 | C3 | C4 | H4 | 68.5° | 60.0° |
| H2 | C3 | C4 | H3 | 167.3° | 60.0° |
| H2 | C3 | C4 | H4 | 49.7° | 180.0° |
| H6 | C9 | C10 | H7 | 0.0° | 0.1° |
| H7 | C10 | C11 | H8 | 0.0° | 0.0° |
| H8 | C11 | C12 | H9 | 0.0° | 0.0° |
| H9 | C12 | C13 | H10 | 0.0° | 0.1° |
| H11 | C17 | C18 | H12 | 0.3° | 0.0° |
| H12 | C18 | C19 | H13 | 0.3° | 0.1° |
