A1LX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N27 | C22 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| F13 | C12 | sing | 1.40Å | 1.37Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| O28 | C18 | doub | 1.22Å | 1.18Å | |
| F14 | C12 | sing | 1.40Å | 1.36Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | F15 | sing | 1.40Å | 1.33Å | |
| C17 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.46Å | |
| C18 | N07 | sing | 1.34Å | 1.49Å | |
| N19 | C02 | sing | 1.35Å | 1.44Å | |
| C08 | N07 | sing | 1.40Å | 1.44Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N07 | N06 | sing | 1.29Å | 1.41Å | |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C03 | sing | 1.48Å | 1.50Å | |
| N06 | C03 | doub | 1.31Å | 1.44Å | |
| C03 | C04 | sing | 1.47Å | 1.53Å | |
| C04 | N05 | doub | 1.30Å | 1.25Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N05 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 119.4° | 119.1° |
| C25 | C24 | C23 | 117.3° | 118.5° |
| C25 | C24 | H7 | 121.4° | 120.8° |
| C24 | C25 | H13 | 120.3° | 120.4° |
| C25 | C26 | N27 | 121.0° | 120.8° |
| C25 | C26 | H8 | 119.5° | 119.6° |
| C26 | C25 | H13 | 120.3° | 120.5° |
| C24 | C23 | C22 | 120.8° | 119.1° |
| C23 | C24 | H7 | 121.4° | 120.8° |
| C24 | C23 | H12 | 119.6° | 120.5° |
| C26 | N27 | C22 | 122.1° | 121.7° |
| N27 | C26 | H8 | 119.5° | 119.6° |
| C23 | C22 | N27 | 119.4° | 120.7° |
| C23 | C22 | C21 | 121.1° | 119.7° |
| C22 | C23 | H12 | 119.6° | 120.4° |
| N27 | C22 | C21 | 119.5° | 119.6° |
| C22 | C21 | C20 | 111.8° | 109.5° |
| C22 | C21 | H5 | 108.9° | 109.4° |
| C22 | C21 | H6 | 108.9° | 109.5° |
| F13 | C12 | F14 | 112.3° | 109.5° |
| F13 | C12 | C11 | 111.8° | 109.5° |
| F13 | C12 | F15 | 108.4° | 109.4° |
| C21 | C20 | N19 | 113.6° | 109.5° |
| C21 | C20 | H3 | 108.4° | 109.5° |
| C21 | C20 | H4 | 108.5° | 109.5° |
| C20 | C21 | H5 | 108.9° | 109.5° |
| C20 | C21 | H6 | 108.9° | 109.5° |
| O28 | C18 | N19 | 118.7° | 119.3° |
| O28 | C18 | N07 | 121.4° | 119.4° |
| F14 | C12 | C11 | 108.5° | 109.5° |
| F14 | C12 | F15 | 108.7° | 109.5° |
| C17 | C16 | C11 | 118.5° | 120.0° |
| C16 | C17 | C08 | 120.3° | 120.0° |
| C16 | C17 | H2 | 119.8° | 120.0° |
| C17 | C16 | H11 | 120.7° | 120.0° |
| C16 | C11 | C12 | 119.0° | 119.9° |
| C16 | C11 | C10 | 121.7° | 120.2° |
| C11 | C16 | H11 | 120.8° | 120.0° |
| C20 | N19 | C18 | 119.0° | 120.7° |
| C20 | N19 | C02 | 121.8° | 120.7° |
| N19 | C20 | H3 | 108.4° | 109.5° |
| N19 | C20 | H4 | 108.4° | 109.5° |
| C11 | C12 | F15 | 107.0° | 109.5° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C17 | C08 | N07 | 118.0° | 120.1° |
| C17 | C08 | C09 | 121.3° | 119.8° |
| C08 | C17 | H2 | 119.8° | 120.0° |
| C11 | C10 | C09 | 119.4° | 120.0° |
| C11 | C10 | H1 | 120.3° | 120.0° |
| N19 | C18 | N07 | 119.8° | 121.3° |
| C18 | N19 | C02 | 119.1° | 118.6° |
| C18 | N07 | C08 | 123.9° | 118.7° |
| C18 | N07 | N06 | 120.5° | 122.6° |
| N19 | C02 | O01 | 121.2° | 121.1° |
| N19 | C02 | C03 | 120.1° | 117.7° |
| N07 | C08 | C09 | 120.6° | 120.1° |
| C08 | N07 | N06 | 115.6° | 118.7° |
| C08 | C09 | C10 | 118.7° | 120.0° |
| C08 | C09 | H10 | 120.6° | 120.1° |
| N07 | N06 | C03 | 120.7° | 121.1° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| C10 | C09 | H10 | 120.7° | 120.0° |
| O01 | C02 | C03 | 118.6° | 121.2° |
| C02 | C03 | N06 | 119.7° | 118.7° |
| C02 | C03 | C04 | 122.7° | 120.6° |
| N06 | C03 | C04 | 117.6° | 120.7° |
| C03 | C04 | N05 | 119.0° | 120.0° |
| C03 | C04 | H9 | 120.5° | 120.1° |
| N05 | C04 | H9 | 120.5° | 120.0° |
| C04 | N05 | H14 | 112.0° | 120.0° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H13 | 180.0° | 179.8° |
| C25 | C24 | C23 | H7 | 180.0° | 179.9° |
| C24 | C25 | C26 | N27 | 0.4° | 0.3° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C25 | C26 | H8 | 179.7° | 179.8° |
| C25 | C24 | C23 | H12 | 179.7° | 180.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.3° |
| C25 | C26 | N27 | H8 | 180.0° | 179.9° |
| C25 | C26 | N27 | C22 | 0.1° | 0.1° |
| C26 | C25 | C24 | H7 | 179.5° | 179.8° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | N27 | 0.1° | 0.2° |
| C24 | C23 | C22 | C21 | 180.0° | 180.0° |
| C23 | C24 | C25 | H13 | 179.5° | 179.9° |
| C26 | N27 | C22 | C23 | 0.1° | 0.2° |
| C26 | N27 | C22 | C21 | 179.8° | 179.9° |
| N27 | C26 | C25 | H13 | 179.6° | 179.9° |
| C23 | C22 | N27 | C21 | 179.9° | 179.8° |
| C23 | C22 | C21 | C20 | 178.8° | 125.0° |
| C23 | C22 | C21 | H5 | 60.8° | 5.0° |
| C23 | C22 | C21 | H6 | 58.4° | 114.9° |
| C22 | C23 | C24 | H7 | 179.7° | 180.0° |
| N27 | C22 | C21 | C20 | 1.3° | 55.2° |
| N27 | C22 | C21 | H5 | 119.1° | 175.3° |
| N27 | C22 | C21 | H6 | 121.7° | 64.8° |
| C22 | N27 | C26 | H8 | 180.0° | 180.0° |
| N27 | C22 | C23 | H12 | 179.9° | 179.8° |
| C22 | C21 | C20 | H5 | 120.3° | 119.9° |
| C22 | C21 | C20 | H6 | 120.4° | 120.0° |
| C22 | C21 | C20 | N19 | 170.9° | 180.0° |
| C22 | C21 | C20 | H3 | 50.3° | 60.0° |
| C22 | C21 | C20 | H4 | 68.5° | 60.0° |
| C22 | C21 | H5 | H6 | 118.9° | 119.9° |
| C21 | C22 | C23 | H12 | 0.0° | 0.0° |
| F13 | C12 | F14 | C11 | 124.1° | 120.0° |
| F13 | C12 | F14 | F15 | 119.9° | 120.0° |
| F13 | C12 | C11 | C16 | 10.7° | 30.0° |
| F13 | C12 | C11 | F15 | 118.5° | 120.0° |
| F13 | C12 | C11 | C10 | 169.4° | 150.0° |
| C21 | C20 | N19 | H3 | 120.6° | 120.0° |
| C21 | C20 | N19 | H4 | 120.6° | 120.0° |
| C21 | C20 | N19 | C18 | 112.3° | 90.0° |
| C21 | C20 | N19 | C02 | 67.7° | 90.5° |
| C21 | C20 | H3 | H4 | 118.2° | 120.0° |
| C20 | C21 | H5 | H6 | 118.9° | 120.1° |
| O28 | C18 | N19 | C20 | 0.1° | 0.0° |
| O28 | C18 | N19 | N07 | 179.9° | 179.9° |
| O28 | C18 | N19 | C02 | 179.9° | 179.5° |
| O28 | C18 | N07 | C08 | 0.6° | 0.2° |
| O28 | C18 | N07 | N06 | 179.6° | 179.8° |
| F14 | C12 | C11 | C16 | 113.6° | 150.1° |
| F14 | C12 | C11 | F15 | 117.1° | 120.0° |
| F14 | C12 | C11 | C10 | 66.3° | 30.0° |
| C17 | C16 | C11 | H11 | 180.0° | 179.7° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C16 | C17 | C08 | H2 | 180.0° | 179.4° |
| C17 | C16 | C11 | C10 | 0.1° | 0.0° |
| C16 | C17 | C08 | N07 | 179.5° | 179.4° |
| C16 | C17 | C08 | C09 | 0.7° | 0.6° |
| C16 | C11 | C12 | C10 | 179.9° | 180.0° |
| C16 | C11 | C12 | F15 | 129.3° | 90.0° |
| C11 | C16 | C17 | C08 | 0.2° | 0.3° |
| C16 | C11 | C10 | C09 | 0.1° | 0.0° |
| C16 | C11 | C10 | H1 | 179.9° | 179.8° |
| C11 | C16 | C17 | H2 | 179.8° | 179.7° |
| C20 | N19 | C18 | C02 | 180.0° | 179.5° |
| C20 | N19 | C18 | N07 | 179.8° | 180.0° |
| C20 | N19 | C02 | O01 | 0.2° | 0.3° |
| C20 | N19 | C02 | C03 | 179.9° | 180.0° |
| N19 | C20 | H3 | H4 | 118.1° | 120.0° |
| N19 | C20 | C21 | H5 | 68.7° | 60.0° |
| N19 | C20 | C21 | H6 | 50.5° | 60.0° |
| C12 | C11 | C10 | C09 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 0.0° | 0.3° |
| C12 | C11 | C16 | H11 | 0.2° | 0.3° |
| F15 | C12 | C11 | C10 | 50.8° | 90.0° |
| C17 | C08 | N07 | C18 | 72.6° | 130.8° |
| C17 | C08 | N07 | C09 | 178.9° | 180.0° |
| C17 | C08 | N07 | N06 | 106.4° | 49.2° |
| C17 | C08 | C09 | C10 | 0.8° | 0.6° |
| C17 | C08 | C09 | H10 | 179.2° | 179.5° |
| C08 | C17 | C16 | H11 | 179.8° | 180.0° |
| C11 | C10 | C09 | C08 | 0.6° | 0.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | H10 | 179.4° | 179.7° |
| C10 | C11 | C16 | H11 | 179.9° | 179.7° |
| N19 | C18 | N07 | C08 | 179.5° | 179.7° |
| N19 | C18 | N07 | N06 | 0.5° | 0.3° |
| C18 | N19 | C02 | O01 | 179.8° | 179.8° |
| C18 | N19 | C02 | C03 | 0.2° | 0.5° |
| C18 | N19 | C20 | H3 | 127.1° | 30.0° |
| C18 | N19 | C20 | H4 | 8.3° | 149.9° |
| N07 | C18 | N19 | C02 | 0.2° | 0.6° |
| C18 | N07 | C08 | N06 | 179.0° | 180.0° |
| C18 | N07 | C08 | C09 | 108.5° | 49.2° |
| C18 | N07 | N06 | C03 | 0.7° | 0.0° |
| N19 | C02 | O01 | C03 | 180.0° | 179.7° |
| N19 | C02 | C03 | N06 | 0.4° | 0.2° |
| N19 | C02 | C03 | C04 | 179.6° | 179.7° |
| C02 | N19 | C20 | H3 | 52.9° | 149.5° |
| C02 | N19 | C20 | H4 | 171.7° | 29.5° |
| N07 | C08 | C09 | C10 | 179.7° | 179.5° |
| C08 | N07 | N06 | C03 | 179.8° | 180.0° |
| N07 | C08 | C17 | H2 | 0.5° | 0.0° |
| N07 | C08 | C09 | H10 | 0.3° | 0.5° |
| C09 | C08 | N07 | N06 | 72.4° | 130.8° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.4° | 180.0° |
| C09 | C08 | C17 | H2 | 179.3° | 180.0° |
| N07 | N06 | C03 | C02 | 0.7° | 0.0° |
| N07 | N06 | C03 | C04 | 179.4° | 180.0° |
| O01 | C02 | C03 | N06 | 179.6° | 180.0° |
| O01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C03 | N06 | C04 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 71.7° | 180.0° |
| C02 | C03 | C04 | H9 | 108.3° | 0.0° |
| N06 | C03 | C04 | N05 | 108.3° | 0.0° |
| N06 | C03 | C04 | H9 | 71.7° | 180.0° |
| C03 | C04 | N05 | H9 | 180.0° | 180.0° |
| C03 | C04 | N05 | H14 | 180.0° | 180.0° |
| H1 | C10 | C09 | H10 | 0.6° | 0.0° |
| H2 | C17 | C16 | H11 | 0.2° | 0.6° |
| H3 | C20 | C21 | H5 | 170.7° | 60.0° |
| H3 | C20 | C21 | H6 | 70.1° | 180.0° |
| H4 | C20 | C21 | H5 | 51.9° | 180.0° |
| H4 | C20 | C21 | H6 | 171.1° | 60.0° |
| H7 | C24 | C23 | H12 | 0.3° | 0.0° |
| H7 | C24 | C25 | H13 | 0.5° | 0.0° |
| H8 | C26 | C25 | H13 | 0.4° | 0.0° |
| H9 | C04 | N05 | H14 | 0.0° | 0.0° |
