05X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | N16 | sing | 1.39Å | 1.45Å | |
| C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| O9 | C8 | doub | 1.21Å | 1.18Å | |
| C10 | N11 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.54Å | |
| N16 | C17 | sing | 1.35Å | 1.46Å | |
| F25 | C24 | sing | 1.35Å | 1.36Å | |
| C8 | C5 | sing | 1.51Å | 1.55Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.47Å | 1.53Å | |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C22 | F26 | sing | 1.35Å | 1.37Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | F27 | sing | 1.35Å | 1.36Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.47Å | 1.43Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.0° | 118.6° |
| C14 | C13 | C12 | 120.0° | 119.3° |
| C14 | C13 | H1 | 120.0° | 120.4° |
| C13 | C14 | H17 | 120.0° | 120.7° |
| C14 | C15 | C10 | 119.9° | 119.2° |
| C14 | C15 | H2 | 120.0° | 120.4° |
| C15 | C14 | H17 | 120.0° | 120.8° |
| C13 | C12 | N16 | 119.9° | 119.6° |
| C13 | C12 | N11 | 120.0° | 120.8° |
| C12 | C13 | H1 | 120.0° | 120.3° |
| C15 | C10 | N11 | 120.1° | 120.6° |
| C15 | C10 | C8 | 119.9° | 119.7° |
| C10 | C15 | H2 | 120.0° | 120.4° |
| N16 | C12 | N11 | 120.2° | 119.6° |
| C12 | N16 | C17 | 120.3° | 120.0° |
| C12 | N16 | H18 | 119.9° | 120.0° |
| C12 | N11 | C10 | 120.0° | 121.5° |
| O9 | C8 | C10 | 120.1° | 119.9° |
| O9 | C8 | C5 | 120.0° | 120.0° |
| N11 | C10 | C8 | 120.0° | 119.7° |
| C10 | C8 | C5 | 119.9° | 120.0° |
| N16 | C17 | C19 | 119.9° | 120.0° |
| N16 | C17 | O18 | 120.0° | 120.0° |
| C17 | N16 | H18 | 119.8° | 120.0° |
| F25 | C24 | C23 | 120.0° | 120.1° |
| F25 | C24 | C19 | 120.0° | 120.1° |
| C8 | C5 | C6 | 109.3° | 109.5° |
| C8 | C5 | C4 | 109.1° | 109.6° |
| C8 | C5 | H12 | 109.1° | 109.6° |
| C23 | C24 | C19 | 120.0° | 119.8° |
| C24 | C23 | C22 | 120.0° | 120.1° |
| C24 | C23 | H19 | 120.0° | 119.9° |
| C24 | C19 | C17 | 119.9° | 120.1° |
| C24 | C19 | C20 | 120.0° | 119.7° |
| C19 | C17 | O18 | 120.1° | 120.0° |
| C17 | C19 | C20 | 120.1° | 120.1° |
| C23 | C22 | F26 | 120.0° | 119.8° |
| C23 | C22 | C21 | 120.0° | 120.4° |
| C22 | C23 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 119.8° |
| C19 | C20 | F27 | 120.0° | 120.1° |
| C6 | C5 | C4 | 110.0° | 109.2° |
| C5 | C6 | C7 | 114.1° | 109.3° |
| C6 | C5 | H12 | 109.9° | 109.5° |
| C5 | C6 | H13 | 108.3° | 109.5° |
| C5 | C6 | H14 | 108.3° | 109.5° |
| C5 | C4 | C3 | 112.5° | 109.3° |
| C5 | C4 | H10 | 108.7° | 109.5° |
| C5 | C4 | H11 | 108.7° | 109.6° |
| C4 | C5 | H12 | 109.4° | 109.5° |
| C6 | C7 | N2 | 115.8° | 109.6° |
| C7 | C6 | H13 | 108.3° | 109.5° |
| C7 | C6 | H14 | 108.3° | 109.5° |
| C6 | C7 | H15 | 107.9° | 109.5° |
| C6 | C7 | H16 | 107.9° | 109.5° |
| C4 | C3 | N2 | 114.7° | 109.5° |
| C4 | C3 | H8 | 108.2° | 109.5° |
| C4 | C3 | H9 | 108.2° | 109.5° |
| C3 | C4 | H10 | 108.7° | 109.5° |
| C3 | C4 | H11 | 108.7° | 109.5° |
| F26 | C22 | C21 | 120.0° | 119.8° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | H3 | 120.0° | 119.9° |
| C21 | C20 | F27 | 120.0° | 120.1° |
| C20 | C21 | H3 | 120.0° | 119.9° |
| C7 | N2 | C3 | 109.6° | 111.2° |
| C7 | N2 | C1 | 109.2° | 111.0° |
| N2 | C7 | H15 | 107.9° | 109.5° |
| N2 | C7 | H16 | 107.8° | 109.4° |
| C3 | N2 | C1 | 109.6° | 111.0° |
| N2 | C3 | H8 | 108.1° | 109.4° |
| N2 | C3 | H9 | 108.1° | 109.5° |
| N2 | C1 | H4 | 109.5° | 109.5° |
| N2 | C1 | H5 | 109.5° | 109.5° |
| N2 | C1 | H6 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.4° | 109.4° |
| H10 | C4 | H11 | 109.4° | 109.6° |
| H13 | C6 | H14 | 109.5° | 109.6° |
| H15 | C7 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H17 | 180.0° | 179.3° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.5° |
| C14 | C13 | C12 | N16 | 180.0° | 179.9° |
| C14 | C13 | C12 | N11 | 0.0° | 0.5° |
| C13 | C14 | C15 | H2 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.0° | 0.7° |
| C14 | C15 | C10 | H2 | 180.0° | 180.0° |
| C14 | C15 | C10 | N11 | 0.0° | 0.0° |
| C14 | C15 | C10 | C8 | 180.0° | 179.8° |
| C15 | C14 | C13 | H1 | 180.0° | 179.3° |
| C13 | C12 | N16 | N11 | 180.0° | 179.4° |
| C13 | C12 | N11 | C10 | 0.0° | 0.1° |
| C13 | C12 | N16 | C17 | 141.5° | 174.8° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C12 | N16 | H18 | 38.5° | 5.1° |
| C15 | C10 | N11 | C12 | 0.0° | 0.2° |
| C15 | C10 | C8 | O9 | 44.3° | 0.2° |
| C15 | C10 | N11 | C8 | 179.9° | 179.8° |
| C15 | C10 | C8 | C5 | 135.7° | 179.7° |
| C10 | C15 | C14 | H17 | 180.0° | 179.8° |
| N16 | C12 | N11 | C10 | 180.0° | 179.5° |
| C12 | N16 | C17 | H18 | 180.0° | 180.0° |
| C12 | N16 | C17 | C19 | 179.9° | 174.8° |
| C12 | N16 | C17 | O18 | 0.0° | 5.2° |
| N16 | C12 | C13 | H1 | 0.0° | 0.0° |
| C12 | N11 | C10 | C8 | 180.0° | 180.0° |
| N11 | C12 | N16 | C17 | 38.5° | 5.8° |
| N11 | C12 | C13 | H1 | 180.0° | 179.4° |
| N11 | C12 | N16 | H18 | 141.5° | 174.3° |
| O9 | C8 | C10 | N11 | 135.8° | 180.0° |
| O9 | C8 | C10 | C5 | 180.0° | 180.0° |
| O9 | C8 | C5 | C6 | 13.9° | 100.4° |
| O9 | C8 | C5 | C4 | 134.1° | 19.3° |
| O9 | C8 | C5 | H12 | 106.3° | 139.5° |
| N11 | C10 | C8 | C5 | 44.2° | 0.1° |
| N11 | C10 | C15 | H2 | 180.0° | 180.0° |
| C10 | C8 | C5 | C6 | 166.1° | 79.6° |
| C10 | C8 | C5 | C4 | 45.9° | 160.7° |
| C8 | C10 | C15 | H2 | 0.0° | 0.2° |
| C10 | C8 | C5 | H12 | 73.7° | 40.5° |
| N16 | C17 | C19 | C24 | 28.3° | 90.0° |
| N16 | C17 | C19 | O18 | 179.9° | 180.0° |
| N16 | C17 | C19 | C20 | 151.8° | 90.0° |
| F25 | C24 | C23 | C19 | 180.0° | 179.1° |
| F25 | C24 | C19 | C17 | 0.1° | 0.3° |
| F25 | C24 | C23 | C22 | 180.0° | 180.0° |
| F25 | C24 | C19 | C20 | 180.0° | 179.7° |
| F25 | C24 | C23 | H19 | 0.0° | 0.9° |
| C8 | C5 | C6 | C4 | 119.8° | 119.9° |
| C8 | C5 | C6 | H12 | 119.7° | 120.2° |
| C8 | C5 | C4 | H12 | 119.3° | 120.2° |
| C8 | C5 | C6 | C7 | 174.1° | 62.3° |
| C8 | C5 | C4 | C3 | 162.3° | 62.2° |
| C8 | C5 | C4 | H10 | 77.2° | 57.6° |
| C8 | C5 | C4 | H11 | 41.9° | 177.8° |
| C8 | C5 | C6 | H13 | 53.4° | 57.6° |
| C8 | C5 | C6 | H14 | 65.2° | 177.8° |
| C23 | C24 | C19 | C17 | 180.0° | 179.4° |
| C24 | C23 | C22 | H19 | 180.0° | 179.1° |
| C23 | C24 | C19 | C20 | 0.1° | 0.6° |
| C24 | C23 | C22 | F26 | 180.0° | 179.4° |
| C24 | C23 | C22 | C21 | 0.0° | 0.6° |
| C24 | C19 | C17 | C20 | 179.9° | 179.9° |
| C24 | C19 | C17 | O18 | 151.6° | 90.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.9° |
| C24 | C19 | C20 | C21 | 0.0° | 0.0° |
| C24 | C19 | C20 | F27 | 180.0° | 179.7° |
| C19 | C24 | C23 | H19 | 179.9° | 180.0° |
| C17 | C19 | C20 | C21 | 179.9° | 179.9° |
| C17 | C19 | C20 | F27 | 0.1° | 0.2° |
| C19 | C17 | N16 | H18 | 0.1° | 5.2° |
| O18 | C17 | C19 | C20 | 28.3° | 90.0° |
| O18 | C17 | N16 | H18 | 180.0° | 174.8° |
| C23 | C22 | F26 | C21 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H3 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | F27 | 180.0° | 179.7° |
| C19 | C20 | C21 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | H12 | 120.8° | 119.9° |
| C5 | C6 | C7 | H13 | 120.7° | 119.9° |
| C5 | C6 | C7 | H14 | 120.7° | 120.0° |
| C6 | C5 | C4 | C3 | 42.4° | 57.7° |
| C5 | C6 | C7 | N2 | 9.9° | 59.2° |
| C6 | C5 | C4 | H10 | 162.9° | 177.6° |
| C6 | C5 | C4 | H11 | 78.1° | 62.2° |
| C5 | C6 | H13 | H14 | 117.9° | 120.1° |
| C5 | C6 | C7 | H15 | 130.8° | 179.2° |
| C5 | C6 | C7 | H16 | 111.0° | 60.8° |
| C4 | C5 | C6 | C7 | 54.4° | 57.7° |
| C5 | C4 | C3 | H10 | 120.5° | 119.9° |
| C5 | C4 | C3 | H11 | 120.5° | 120.0° |
| C5 | C4 | C3 | N2 | 11.3° | 59.2° |
| C5 | C4 | C3 | H8 | 132.1° | 60.8° |
| C5 | C4 | C3 | H9 | 109.5° | 179.3° |
| C5 | C4 | H10 | H11 | 118.6° | 120.2° |
| C4 | C5 | C6 | H13 | 66.3° | 177.6° |
| C4 | C5 | C6 | H14 | 175.1° | 62.3° |
| C6 | C7 | N2 | H15 | 120.9° | 120.1° |
| C6 | C7 | N2 | H16 | 120.9° | 120.0° |
| C6 | C7 | N2 | C3 | 44.6° | 61.7° |
| C6 | C7 | N2 | C1 | 164.6° | 174.2° |
| C7 | C6 | C5 | H12 | 66.2° | 177.5° |
| C7 | C6 | H13 | H14 | 117.9° | 120.1° |
| C6 | C7 | H15 | H16 | 117.2° | 120.0° |
| C4 | C3 | N2 | C7 | 55.6° | 61.7° |
| C4 | C3 | N2 | H8 | 120.8° | 120.1° |
| C4 | C3 | N2 | H9 | 120.8° | 120.1° |
| C4 | C3 | N2 | C1 | 175.5° | 174.2° |
| C4 | C3 | H8 | H9 | 117.6° | 120.0° |
| C3 | C4 | H10 | H11 | 118.6° | 120.1° |
| C3 | C4 | C5 | H12 | 78.4° | 177.6° |
| F26 | C22 | C21 | C20 | 180.0° | 180.0° |
| F26 | C22 | C21 | H3 | 0.0° | 0.0° |
| F26 | C22 | C23 | H19 | 0.0° | 0.3° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | F27 | 180.0° | 180.0° |
| C21 | C22 | C23 | H19 | 180.0° | 179.7° |
| F27 | C20 | C21 | H3 | 0.0° | 0.1° |
| C7 | N2 | C3 | C1 | 119.9° | 124.1° |
| C7 | N2 | C1 | H4 | 180.0° | 64.2° |
| C7 | N2 | C1 | H5 | 60.0° | 55.8° |
| C7 | N2 | C1 | H6 | 60.0° | 175.7° |
| C7 | N2 | C3 | H8 | 176.4° | 58.3° |
| C7 | N2 | C3 | H9 | 65.2° | 178.2° |
| N2 | C7 | C6 | H13 | 110.8° | 179.1° |
| N2 | C7 | C6 | H14 | 130.6° | 60.8° |
| N2 | C7 | H15 | H16 | 117.1° | 119.9° |
| C3 | N2 | C1 | H4 | 59.9° | 60.1° |
| C3 | N2 | C1 | H5 | 60.1° | 180.0° |
| C3 | N2 | C1 | H6 | 179.9° | 60.0° |
| N2 | C3 | H8 | H9 | 117.6° | 120.0° |
| N2 | C3 | C4 | H10 | 109.1° | 179.1° |
| N2 | C3 | C4 | H11 | 131.8° | 60.8° |
| C3 | N2 | C7 | H15 | 76.4° | 178.2° |
| C3 | N2 | C7 | H16 | 165.5° | 58.3° |
| N2 | C1 | H4 | H5 | 120.0° | 120.0° |
| N2 | C1 | H4 | H6 | 120.0° | 120.1° |
| N2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | N2 | C3 | H8 | 63.7° | 65.8° |
| C1 | N2 | C3 | H9 | 54.7° | 54.1° |
| C1 | N2 | C7 | H15 | 43.7° | 54.1° |
| C1 | N2 | C7 | H16 | 74.5° | 65.8° |
| H1 | C13 | C14 | H17 | 0.0° | 0.0° |
| H2 | C15 | C14 | H17 | 0.0° | 0.2° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H8 | C3 | C4 | H10 | 11.6° | 59.1° |
| H8 | C3 | C4 | H11 | 107.4° | 179.2° |
| H9 | C3 | C4 | H10 | 130.1° | 60.9° |
| H9 | C3 | C4 | H11 | 11.0° | 59.3° |
| H10 | C4 | C5 | H12 | 42.1° | 62.6° |
| H11 | C4 | C5 | H12 | 161.2° | 57.6° |
| H12 | C5 | C6 | H13 | 173.2° | 62.5° |
| H12 | C5 | C6 | H14 | 54.5° | 57.6° |
| H13 | C6 | C7 | H15 | 10.1° | 60.9° |
| H13 | C6 | C7 | H16 | 128.3° | 59.1° |
| H14 | C6 | C7 | H15 | 108.5° | 59.3° |
| H14 | C6 | C7 | H16 | 9.7° | 179.2° |
