KXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| N20 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C17 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | N22 | sing | 1.47Å | 1.49Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C2 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.45Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.47Å | |
| N21 | C17 | sing | 1.47Å | 1.44Å | |
| C17 | C9 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N22 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N22 | C12 | sing | 1.47Å | 1.49Å | |
| C12 | C19 | sing | 1.53Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | F24 | sing | 1.35Å | 1.34Å | |
| C16 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| N21 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | O23 | doub | 1.22Å | 1.22Å | |
| F27 | C19 | sing | 1.40Å | 1.37Å | |
| C19 | F26 | sing | 1.40Å | 1.36Å | |
| C19 | F25 | sing | 1.40Å | 1.36Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C15 | 117.7° | 118.4° |
| C5 | C4 | H4 | 121.2° | 120.8° |
| C4 | C5 | C16 | 119.2° | 119.2° |
| C4 | C5 | H5 | 120.4° | 120.4° |
| C15 | C4 | H4 | 121.2° | 120.8° |
| C4 | C15 | C7 | 119.7° | 119.1° |
| C4 | C15 | C18 | 120.6° | 120.4° |
| C16 | C5 | H5 | 120.4° | 120.4° |
| C5 | C16 | C13 | 120.6° | 119.6° |
| C5 | C16 | N20 | 123.6° | 120.9° |
| C13 | C6 | C14 | 120.4° | 119.8° |
| C13 | C6 | H6 | 119.8° | 120.1° |
| C6 | C13 | C2 | 117.9° | 119.8° |
| C6 | C13 | C16 | 121.5° | 120.2° |
| C14 | C6 | H6 | 119.8° | 120.1° |
| C6 | C14 | C3 | 121.3° | 120.1° |
| C6 | C14 | F24 | 119.4° | 119.9° |
| C15 | C7 | N20 | 123.6° | 120.7° |
| C15 | C7 | H7 | 118.2° | 119.6° |
| C7 | C15 | C18 | 119.7° | 120.5° |
| N20 | C7 | H7 | 118.2° | 119.7° |
| C7 | N20 | C16 | 116.2° | 121.8° |
| C10 | C8 | C17 | 111.8° | 109.3° |
| C10 | C8 | H8 | 108.7° | 109.5° |
| C10 | C8 | H8A | 108.7° | 109.5° |
| C8 | C10 | N22 | 110.5° | 109.5° |
| C8 | C10 | H10 | 109.1° | 109.5° |
| C8 | C10 | H10A | 109.1° | 109.5° |
| C17 | C8 | H8 | 108.7° | 109.5° |
| C17 | C8 | H8A | 108.7° | 109.5° |
| C8 | C17 | N21 | 109.5° | 109.5° |
| C8 | C17 | C9 | 110.5° | 109.2° |
| C8 | C17 | H17 | 108.8° | 109.5° |
| H8 | C8 | H8A | 110.2° | 109.5° |
| N22 | C10 | H10 | 109.1° | 109.4° |
| N22 | C10 | H10A | 109.1° | 109.5° |
| C10 | N22 | C11 | 115.6° | 111.2° |
| C10 | N22 | C12 | 115.3° | 111.0° |
| H10 | C10 | H10A | 109.8° | 109.5° |
| C2 | C13 | C16 | 120.6° | 120.1° |
| C13 | C2 | C1 | 121.9° | 119.9° |
| C13 | C2 | H2 | 119.1° | 120.1° |
| C13 | C16 | N20 | 115.8° | 119.5° |
| C15 | C18 | N21 | 114.0° | 120.0° |
| C15 | C18 | O23 | 119.8° | 120.1° |
| N21 | C17 | C9 | 109.6° | 109.6° |
| N21 | C17 | H17 | 109.7° | 109.5° |
| C17 | N21 | C18 | 121.2° | 120.0° |
| C17 | N21 | HN21 | 119.4° | 120.0° |
| C9 | C17 | H17 | 108.7° | 109.5° |
| C17 | C9 | C11 | 111.2° | 109.2° |
| C17 | C9 | H9 | 108.9° | 109.5° |
| C17 | C9 | H9A | 108.9° | 109.5° |
| C2 | C1 | C3 | 119.7° | 120.1° |
| C2 | C1 | H1 | 120.2° | 119.9° |
| C1 | C2 | H2 | 119.0° | 120.0° |
| C3 | C1 | H1 | 120.1° | 120.0° |
| C1 | C3 | C14 | 118.9° | 120.3° |
| C1 | C3 | H3 | 120.5° | 119.8° |
| C14 | C3 | H3 | 120.6° | 119.9° |
| C3 | C14 | F24 | 119.3° | 120.0° |
| C11 | C9 | H9 | 108.9° | 109.5° |
| C11 | C9 | H9A | 108.9° | 109.5° |
| C9 | C11 | N22 | 108.9° | 109.5° |
| C9 | C11 | H11 | 109.7° | 109.4° |
| C9 | C11 | H11A | 109.7° | 109.4° |
| H9 | C9 | H9A | 110.0° | 109.6° |
| N22 | C11 | H11 | 109.7° | 109.5° |
| N22 | C11 | H11A | 109.7° | 109.5° |
| C11 | N22 | C12 | 114.2° | 111.0° |
| H11 | C11 | H11A | 109.3° | 109.5° |
| N22 | C12 | C19 | 108.6° | 109.5° |
| N22 | C12 | H12 | 109.8° | 109.5° |
| N22 | C12 | H12A | 109.8° | 109.4° |
| C19 | C12 | H12 | 109.8° | 109.5° |
| C19 | C12 | H12A | 109.8° | 109.4° |
| C12 | C19 | F27 | 111.2° | 109.5° |
| C12 | C19 | F26 | 109.8° | 109.5° |
| C12 | C19 | F25 | 110.9° | 109.4° |
| H12 | C12 | H12A | 109.2° | 109.5° |
| N21 | C18 | O23 | 126.2° | 119.9° |
| C18 | N21 | HN21 | 119.4° | 120.0° |
| F27 | C19 | F26 | 108.1° | 109.5° |
| F27 | C19 | F25 | 109.2° | 109.5° |
| F26 | C19 | F25 | 107.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C15 | H4 | 180.0° | 179.6° |
| C4 | C5 | C16 | H5 | 180.0° | 180.0° |
| C5 | C4 | C15 | C7 | 0.4° | 0.3° |
| C4 | C5 | C16 | C13 | 177.2° | 180.0° |
| C5 | C4 | C15 | C18 | 180.0° | 179.7° |
| C4 | C5 | C16 | N20 | 0.4° | 0.0° |
| C15 | C4 | C5 | C16 | 0.2° | 0.0° |
| C15 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C15 | C7 | C18 | 179.6° | 180.0° |
| C4 | C15 | C7 | N20 | 0.9° | 0.6° |
| C4 | C15 | C7 | H7 | 179.1° | 180.0° |
| C4 | C15 | C18 | N21 | 23.3° | 180.0° |
| C4 | C15 | C18 | O23 | 157.2° | 0.0° |
| H4 | C4 | C5 | C16 | 179.8° | 179.7° |
| H4 | C4 | C5 | H5 | 0.2° | 0.4° |
| H4 | C4 | C15 | C7 | 179.6° | 179.9° |
| H4 | C4 | C15 | C18 | 0.0° | 0.1° |
| C5 | C16 | C13 | C6 | 173.8° | 180.0° |
| C5 | C16 | N20 | C7 | 0.1° | 0.3° |
| C5 | C16 | C13 | C2 | 8.3° | 0.0° |
| C5 | C16 | C13 | N20 | 177.7° | 180.0° |
| H5 | C5 | C16 | C13 | 2.9° | 0.0° |
| H5 | C5 | C16 | N20 | 179.6° | 180.0° |
| C13 | C6 | C14 | H6 | 180.0° | 179.8° |
| C6 | C13 | C2 | C16 | 178.0° | 180.0° |
| C6 | C13 | C2 | C1 | 0.2° | 0.0° |
| C6 | C13 | C2 | H2 | 179.8° | 180.0° |
| C13 | C6 | C14 | C3 | 0.4° | 0.2° |
| C13 | C6 | C14 | F24 | 179.9° | 179.8° |
| C6 | C13 | C16 | N20 | 8.5° | 0.0° |
| C14 | C6 | C13 | C2 | 0.4° | 0.1° |
| C14 | C6 | C13 | C16 | 177.6° | 179.9° |
| C6 | C14 | C3 | C1 | 0.1° | 0.5° |
| C6 | C14 | C3 | F24 | 179.5° | 179.9° |
| C6 | C14 | C3 | H3 | 179.9° | 179.5° |
| H6 | C6 | C13 | C2 | 179.6° | 179.8° |
| H6 | C6 | C13 | C16 | 2.4° | 0.2° |
| H6 | C6 | C14 | C3 | 179.6° | 180.0° |
| H6 | C6 | C14 | F24 | 0.1° | 0.1° |
| C15 | C7 | N20 | H7 | 180.0° | 179.4° |
| C15 | C7 | N20 | C16 | 0.8° | 0.6° |
| C7 | C15 | C18 | N21 | 157.1° | 0.1° |
| C7 | C15 | C18 | O23 | 22.4° | 180.0° |
| C7 | N20 | C16 | C13 | 177.8° | 179.7° |
| N20 | C7 | C15 | C18 | 179.5° | 179.4° |
| H7 | C7 | C15 | C18 | 0.5° | 0.0° |
| H7 | C7 | N20 | C16 | 179.2° | 180.0° |
| C10 | C8 | C17 | H8 | 120.0° | 119.9° |
| C10 | C8 | C17 | H8A | 120.0° | 119.9° |
| C10 | C8 | H8 | H8A | 119.1° | 120.1° |
| C8 | C10 | N22 | H10 | 120.0° | 120.0° |
| C8 | C10 | N22 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10A | 119.6° | 120.0° |
| C10 | C8 | C17 | N21 | 176.2° | 62.3° |
| C10 | C8 | C17 | C9 | 55.4° | 57.7° |
| C10 | C8 | C17 | H17 | 63.9° | 177.6° |
| C8 | C10 | N22 | C11 | 52.4° | 61.8° |
| C8 | C10 | N22 | C12 | 84.5° | 174.2° |
| C17 | C8 | H8 | H8A | 119.0° | 120.2° |
| C17 | C8 | C10 | N22 | 51.2° | 59.1° |
| C17 | C8 | C10 | H10 | 171.2° | 60.8° |
| C17 | C8 | C10 | H10A | 68.8° | 179.2° |
| C8 | C17 | N21 | C9 | 121.4° | 119.7° |
| C8 | C17 | N21 | H17 | 119.3° | 120.1° |
| C8 | C17 | C9 | H17 | 119.3° | 119.9° |
| C8 | C17 | C9 | C11 | 58.4° | 57.7° |
| C8 | C17 | C9 | H9 | 178.4° | 62.2° |
| C8 | C17 | C9 | H9A | 61.6° | 177.6° |
| C8 | C17 | N21 | C18 | 133.5° | 155.0° |
| C8 | C17 | N21 | HN21 | 46.5° | 25.1° |
| H8 | C8 | C10 | N22 | 171.2° | 60.8° |
| H8 | C8 | C10 | H10 | 68.8° | 179.2° |
| H8 | C8 | C10 | H10A | 51.2° | 59.2° |
| H8 | C8 | C17 | N21 | 63.8° | 177.8° |
| H8 | C8 | C17 | C9 | 175.4° | 62.3° |
| H8 | C8 | C17 | H17 | 56.1° | 57.7° |
| H8A | C8 | C10 | N22 | 68.8° | 179.1° |
| H8A | C8 | C10 | H10 | 51.2° | 59.1° |
| H8A | C8 | C10 | H10A | 171.2° | 60.8° |
| H8A | C8 | C17 | N21 | 56.2° | 57.6° |
| H8A | C8 | C17 | C9 | 64.6° | 177.6° |
| H8A | C8 | C17 | H17 | 176.1° | 62.5° |
| N22 | C10 | H10 | H10A | 119.6° | 120.0° |
| C10 | N22 | C11 | C9 | 54.8° | 61.8° |
| C10 | N22 | C11 | C12 | 137.4° | 124.1° |
| C10 | N22 | C11 | H11 | 65.2° | 178.3° |
| C10 | N22 | C11 | H11A | 174.8° | 58.2° |
| C10 | N22 | C12 | C19 | 101.2° | 76.8° |
| C10 | N22 | C12 | H12 | 138.8° | 43.3° |
| C10 | N22 | C12 | H12A | 18.8° | 163.2° |
| H10 | C10 | N22 | C11 | 172.4° | 58.2° |
| H10 | C10 | N22 | C12 | 35.5° | 65.9° |
| H10A | C10 | N22 | C11 | 67.6° | 178.2° |
| H10A | C10 | N22 | C12 | 155.5° | 54.1° |
| C13 | C2 | C1 | H2 | 180.0° | 180.0° |
| C13 | C2 | C1 | C3 | 0.7° | 0.3° |
| C13 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C13 | C16 | N20 | 169.4° | 180.0° |
| C16 | C13 | C2 | C1 | 178.2° | 180.0° |
| C16 | C13 | C2 | H2 | 1.8° | 0.0° |
| C15 | C18 | N21 | C17 | 173.5° | 180.0° |
| C15 | C18 | N21 | O23 | 179.4° | 179.9° |
| C15 | C18 | N21 | HN21 | 6.5° | 0.1° |
| N21 | C17 | C9 | H17 | 119.9° | 120.2° |
| N21 | C17 | C9 | C11 | 179.2° | 62.3° |
| N21 | C17 | C9 | H9 | 60.8° | 177.8° |
| N21 | C17 | C9 | H9A | 59.2° | 57.7° |
| C17 | N21 | C18 | HN21 | 180.0° | 179.9° |
| C17 | N21 | C18 | O23 | 5.9° | 0.1° |
| C17 | C9 | C11 | H9 | 120.0° | 119.9° |
| C17 | C9 | C11 | H9A | 120.0° | 119.9° |
| C17 | C9 | H9 | H9A | 119.3° | 120.2° |
| C17 | C9 | C11 | N22 | 56.6° | 59.2° |
| C17 | C9 | C11 | H11 | 63.4° | 179.2° |
| C17 | C9 | C11 | H11A | 176.6° | 60.9° |
| C9 | C17 | N21 | C18 | 105.1° | 85.2° |
| C9 | C17 | N21 | HN21 | 74.9° | 94.7° |
| H17 | C17 | C9 | C11 | 60.9° | 177.6° |
| H17 | C17 | C9 | H9 | 59.1° | 57.7° |
| H17 | C17 | C9 | H9A | 179.1° | 62.5° |
| H17 | C17 | N21 | C18 | 14.2° | 34.9° |
| H17 | C17 | N21 | HN21 | 165.8° | 145.1° |
| C2 | C1 | C3 | H1 | 180.0° | 179.5° |
| C2 | C1 | C3 | C14 | 0.7° | 0.5° |
| C2 | C1 | C3 | H3 | 179.3° | 179.5° |
| C3 | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C3 | C14 | H3 | 180.0° | 180.0° |
| C1 | C3 | C14 | F24 | 179.4° | 179.5° |
| H1 | C1 | C2 | H2 | 0.7° | 0.3° |
| H1 | C1 | C3 | C14 | 179.3° | 180.0° |
| H1 | C1 | C3 | H3 | 0.7° | 0.0° |
| H3 | C3 | C14 | F24 | 0.6° | 0.6° |
| C11 | C9 | H9 | H9A | 119.3° | 120.1° |
| C9 | C11 | N22 | H11 | 120.0° | 120.0° |
| C9 | C11 | N22 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11A | 120.2° | 119.9° |
| C9 | C11 | N22 | C12 | 82.6° | 174.2° |
| H9 | C9 | C11 | N22 | 176.6° | 60.7° |
| H9 | C9 | C11 | H11 | 56.5° | 59.3° |
| H9 | C9 | C11 | H11A | 63.4° | 179.2° |
| H9A | C9 | C11 | N22 | 63.4° | 179.1° |
| H9A | C9 | C11 | H11 | 176.6° | 60.9° |
| H9A | C9 | C11 | H11A | 56.6° | 59.1° |
| N22 | C11 | H11 | H11A | 120.2° | 120.1° |
| C11 | N22 | C12 | C19 | 121.3° | 159.0° |
| C11 | N22 | C12 | H12 | 1.3° | 81.0° |
| C11 | N22 | C12 | H12A | 118.7° | 39.0° |
| H11 | C11 | N22 | C12 | 157.4° | 54.2° |
| H11A | C11 | N22 | C12 | 37.4° | 65.8° |
| N22 | C12 | C19 | H12 | 120.0° | 120.0° |
| N22 | C12 | C19 | H12A | 120.0° | 119.9° |
| N22 | C12 | H12 | H12A | 120.3° | 120.0° |
| N22 | C12 | C19 | F27 | 71.4° | 174.0° |
| N22 | C12 | C19 | F26 | 169.0° | 54.0° |
| N22 | C12 | C19 | F25 | 50.3° | 66.0° |
| C19 | C12 | H12 | H12A | 120.3° | 120.0° |
| C12 | C19 | F27 | F26 | 120.6° | 120.1° |
| C12 | C19 | F27 | F25 | 122.7° | 120.0° |
| C12 | C19 | F26 | F25 | 120.8° | 119.9° |
| H12 | C12 | C19 | F27 | 168.6° | 65.9° |
| H12 | C12 | C19 | F26 | 49.0° | 174.0° |
| H12 | C12 | C19 | F25 | 69.7° | 54.1° |
| H12A | C12 | C19 | F27 | 48.6° | 54.1° |
| H12A | C12 | C19 | F26 | 71.0° | 65.9° |
| H12A | C12 | C19 | F25 | 170.3° | 174.1° |
| O23 | C18 | N21 | HN21 | 174.1° | 180.0° |
| F27 | C19 | F26 | F25 | 117.7° | 120.0° |
