XKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.39Å | 1.35Å | |
| N2 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.34Å | |
| C1 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| N4 | C16 | sing | 1.33Å | 1.36Å | Aromatic |
| O3 | C15 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C15 | O4 | sing | 1.34Å | 1.25Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C17 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| F3 | C19 | sing | 1.40Å | 1.33Å | |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| F2 | C19 | sing | 1.40Å | 1.35Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C19 | F1 | sing | 1.40Å | 1.32Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N2 | 116.7° | 120.5° |
| N3 | C2 | C3 | 121.0° | 120.4° |
| C2 | N3 | H21 | 109.5° | 120.0° |
| C2 | N3 | H22 | 109.5° | 120.0° |
| C2 | N2 | C1 | 117.5° | 120.9° |
| N2 | C2 | C3 | 122.3° | 119.1° |
| N2 | C1 | N1 | 119.0° | 119.0° |
| N2 | C1 | N4 | 123.3° | 121.9° |
| C2 | C3 | O1 | 121.2° | 120.9° |
| C2 | C3 | C16 | 117.3° | 118.2° |
| N1 | C1 | N4 | 117.7° | 119.1° |
| C1 | N1 | H19 | 109.5° | 120.0° |
| C1 | N1 | H20 | 109.5° | 120.0° |
| C1 | N4 | C16 | 119.6° | 120.9° |
| O1 | C3 | C16 | 121.4° | 120.8° |
| C3 | O1 | C4 | 117.0° | 117.0° |
| C3 | C16 | N4 | 119.9° | 119.0° |
| C3 | C16 | C17 | 124.8° | 120.5° |
| O1 | C4 | C5 | 107.8° | 109.5° |
| O1 | C4 | H11 | 109.9° | 109.5° |
| O1 | C4 | H12 | 109.9° | 109.5° |
| C4 | C5 | C6 | 111.9° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.4° |
| C4 | C5 | H10 | 108.9° | 109.4° |
| C5 | C4 | H11 | 109.9° | 109.4° |
| C5 | C4 | H12 | 109.9° | 109.5° |
| N4 | C16 | C17 | 115.3° | 120.5° |
| O3 | C15 | O4 | 124.0° | 120.0° |
| O3 | C15 | C14 | 117.9° | 120.0° |
| C5 | C6 | O2 | 107.2° | 109.5° |
| C6 | C5 | H9 | 108.8° | 109.5° |
| C6 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | H17 | 110.0° | 109.5° |
| C5 | C6 | H18 | 110.0° | 109.5° |
| C16 | C17 | C23 | 119.7° | 120.1° |
| C16 | C17 | C18 | 121.4° | 120.1° |
| O4 | C15 | C14 | 118.1° | 120.0° |
| C15 | O4 | H23 | 109.5° | 117.0° |
| C15 | C14 | C13 | 111.3° | 109.5° |
| C15 | C14 | H3 | 109.0° | 109.5° |
| C15 | C14 | H4 | 109.0° | 109.5° |
| C6 | O2 | C7 | 118.7° | 117.0° |
| O2 | C6 | H17 | 110.0° | 109.5° |
| O2 | C6 | H18 | 110.0° | 109.5° |
| C23 | C17 | C18 | 118.9° | 119.7° |
| C17 | C23 | C22 | 120.9° | 119.9° |
| C17 | C23 | H16 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.7° | 120.1° |
| C17 | C18 | C20 | 119.6° | 119.9° |
| F3 | C19 | F2 | 106.2° | 109.5° |
| F3 | C19 | C18 | 113.0° | 109.5° |
| F3 | C19 | F1 | 106.7° | 109.5° |
| C23 | C22 | C21 | 120.1° | 120.2° |
| C23 | C22 | H15 | 119.9° | 120.0° |
| C22 | C23 | H16 | 119.5° | 120.0° |
| O2 | C7 | C12 | 115.9° | 120.1° |
| O2 | C7 | C8 | 123.0° | 120.1° |
| C14 | C13 | C12 | 117.2° | 109.5° |
| C13 | C14 | H3 | 109.0° | 109.4° |
| C13 | C14 | H4 | 109.0° | 109.5° |
| C14 | C13 | H5 | 107.5° | 109.5° |
| C14 | C13 | H6 | 107.5° | 109.5° |
| C13 | C12 | C7 | 120.3° | 120.0° |
| C13 | C12 | C11 | 122.1° | 120.1° |
| C12 | C13 | H5 | 107.5° | 109.5° |
| C12 | C13 | H6 | 107.5° | 109.4° |
| F2 | C19 | C18 | 110.6° | 109.5° |
| F2 | C19 | F1 | 106.8° | 109.4° |
| C18 | C19 | F1 | 113.2° | 109.5° |
| C19 | C18 | C20 | 119.6° | 120.1° |
| C18 | C20 | C21 | 120.2° | 120.1° |
| C18 | C20 | H14 | 119.9° | 119.9° |
| C22 | C21 | C20 | 120.2° | 120.2° |
| C22 | C21 | H13 | 119.9° | 119.9° |
| C21 | C22 | H15 | 120.0° | 119.9° |
| C12 | C7 | C8 | 121.1° | 119.9° |
| C7 | C12 | C11 | 117.6° | 119.9° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C7 | C8 | H1 | 120.2° | 120.1° |
| C12 | C11 | C10 | 121.4° | 120.1° |
| C12 | C11 | H7 | 119.3° | 119.9° |
| C20 | C21 | H13 | 119.9° | 119.8° |
| C21 | C20 | H14 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H1 | 120.2° | 120.0° |
| C8 | C9 | H2 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C10 | C11 | H7 | 119.3° | 120.0° |
| C11 | C10 | H8 | 120.1° | 120.0° |
| C10 | C9 | H2 | 119.8° | 119.9° |
| C9 | C10 | H8 | 120.1° | 119.9° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.4° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.4° |
| H19 | N1 | H20 | 109.4° | 120.0° |
| H21 | N3 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N2 | C3 | 179.9° | 180.0° |
| N3 | C2 | N2 | C1 | 179.5° | 180.0° |
| N3 | C2 | C3 | O1 | 2.2° | 0.1° |
| N3 | C2 | C3 | C16 | 179.6° | 179.7° |
| C2 | N3 | H21 | H22 | 120.0° | 180.0° |
| C2 | N2 | C1 | N1 | 179.8° | 180.0° |
| C2 | N2 | C1 | N4 | 0.3° | 0.3° |
| N2 | C2 | C3 | O1 | 177.7° | 180.0° |
| N2 | C2 | C3 | C16 | 0.3° | 0.3° |
| N2 | C2 | N3 | H21 | 0.0° | 0.0° |
| N2 | C2 | N3 | H22 | 120.0° | 180.0° |
| C1 | N2 | C2 | C3 | 0.4° | 0.0° |
| N2 | C1 | N1 | N4 | 179.5° | 179.7° |
| N2 | C1 | N4 | C16 | 1.1° | 0.3° |
| N2 | C1 | N1 | H19 | 0.0° | 0.0° |
| N2 | C1 | N1 | H20 | 120.0° | 180.0° |
| C2 | C3 | O1 | C16 | 177.3° | 179.8° |
| C2 | C3 | O1 | C4 | 85.6° | 90.2° |
| C2 | C3 | C16 | N4 | 0.5° | 0.3° |
| C2 | C3 | C16 | C17 | 179.4° | 179.7° |
| C3 | C2 | N3 | H21 | 179.9° | 179.9° |
| C3 | C2 | N3 | H22 | 59.9° | 0.1° |
| N1 | C1 | N4 | C16 | 179.4° | 180.0° |
| C1 | N1 | H19 | H20 | 120.0° | 179.9° |
| C1 | N4 | C16 | C3 | 1.1° | 0.0° |
| C1 | N4 | C16 | C17 | 178.8° | 180.0° |
| N4 | C1 | N1 | H19 | 179.6° | 179.7° |
| N4 | C1 | N1 | H20 | 60.5° | 0.3° |
| C3 | O1 | C4 | C5 | 173.4° | 180.0° |
| O1 | C3 | C16 | N4 | 176.9° | 179.9° |
| O1 | C3 | C16 | C17 | 3.1° | 0.0° |
| C3 | O1 | C4 | H11 | 53.6° | 60.0° |
| C3 | O1 | C4 | H12 | 66.9° | 60.0° |
| C16 | C3 | O1 | C4 | 97.1° | 90.0° |
| C3 | C16 | N4 | C17 | 179.9° | 180.0° |
| C3 | C16 | C17 | C23 | 94.4° | 56.2° |
| C3 | C16 | C17 | C18 | 87.2° | 124.1° |
| O1 | C4 | C5 | H11 | 119.7° | 120.0° |
| O1 | C4 | C5 | H12 | 119.8° | 120.0° |
| O1 | C4 | C5 | C6 | 68.3° | 180.0° |
| O1 | C4 | C5 | H9 | 171.4° | 60.0° |
| O1 | C4 | C5 | H10 | 52.1° | 59.9° |
| O1 | C4 | H11 | H12 | 120.8° | 120.0° |
| C4 | C5 | C6 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | H10 | 120.4° | 120.0° |
| C4 | C5 | C6 | O2 | 70.0° | 180.0° |
| C4 | C5 | H9 | H10 | 118.9° | 119.9° |
| C5 | C4 | H11 | H12 | 120.8° | 120.0° |
| C4 | C5 | C6 | H17 | 170.4° | 60.0° |
| C4 | C5 | C6 | H18 | 49.7° | 60.0° |
| N4 | C16 | C17 | C23 | 85.6° | 123.8° |
| N4 | C16 | C17 | C18 | 92.8° | 55.9° |
| O3 | C15 | O4 | C14 | 178.1° | 179.7° |
| O3 | C15 | C14 | C13 | 87.7° | 0.3° |
| O3 | C15 | C14 | H3 | 32.6° | 120.3° |
| O3 | C15 | C14 | H4 | 152.1° | 119.7° |
| O3 | C15 | O4 | H23 | 0.0° | 0.3° |
| C5 | C6 | O2 | H17 | 119.6° | 120.0° |
| C5 | C6 | O2 | H18 | 119.6° | 120.0° |
| C5 | C6 | O2 | C7 | 177.0° | 180.0° |
| C6 | C5 | H9 | H10 | 118.9° | 120.1° |
| C6 | C5 | C4 | H11 | 51.5° | 60.0° |
| C6 | C5 | C4 | H12 | 172.0° | 60.0° |
| C5 | C6 | H17 | H18 | 121.0° | 120.0° |
| C16 | C17 | C23 | C18 | 178.4° | 179.7° |
| C16 | C17 | C23 | C22 | 177.8° | 180.0° |
| C16 | C17 | C18 | C19 | 4.3° | 0.0° |
| C16 | C17 | C18 | C20 | 177.5° | 180.0° |
| C16 | C17 | C23 | H16 | 2.2° | 0.0° |
| O4 | C15 | C14 | C13 | 90.6° | 180.0° |
| O4 | C15 | C14 | H3 | 149.2° | 60.0° |
| O4 | C15 | C14 | H4 | 29.7° | 60.0° |
| C15 | C14 | C13 | H3 | 120.3° | 120.0° |
| C15 | C14 | C13 | H4 | 120.3° | 120.0° |
| C15 | C14 | C13 | C12 | 165.9° | 180.0° |
| C15 | C14 | H3 | H4 | 119.2° | 120.0° |
| C15 | C14 | C13 | H5 | 44.8° | 60.0° |
| C15 | C14 | C13 | H6 | 72.9° | 60.0° |
| C14 | C15 | O4 | H23 | 178.1° | 180.0° |
| C6 | O2 | C7 | C12 | 176.9° | 180.0° |
| C6 | O2 | C7 | C8 | 3.3° | 0.6° |
| O2 | C6 | C5 | H9 | 50.4° | 60.0° |
| O2 | C6 | C5 | H10 | 169.6° | 60.0° |
| O2 | C6 | H17 | H18 | 121.1° | 120.0° |
| C17 | C23 | C22 | H16 | 180.0° | 180.0° |
| C23 | C17 | C18 | C19 | 177.3° | 179.7° |
| C23 | C17 | C18 | C20 | 0.9° | 0.3° |
| C17 | C23 | C22 | C21 | 0.3° | 0.0° |
| C17 | C23 | C22 | H15 | 179.7° | 180.0° |
| C17 | C18 | C19 | F3 | 43.1° | 60.0° |
| C18 | C17 | C23 | C22 | 0.6° | 0.3° |
| C17 | C18 | C19 | F2 | 75.8° | 60.0° |
| C17 | C18 | C19 | C20 | 178.2° | 180.0° |
| C17 | C18 | C19 | F1 | 164.5° | 180.0° |
| C17 | C18 | C20 | C21 | 0.3° | 0.0° |
| C17 | C18 | C20 | H14 | 179.7° | 180.0° |
| C18 | C17 | C23 | H16 | 179.4° | 179.7° |
| F3 | C19 | F2 | C18 | 122.9° | 120.0° |
| F3 | C19 | F2 | F1 | 113.5° | 120.0° |
| F3 | C19 | C18 | F1 | 121.4° | 120.0° |
| F3 | C19 | C18 | C20 | 138.7° | 120.0° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.9° | 0.3° |
| C23 | C22 | C21 | H13 | 179.1° | 180.0° |
| O2 | C7 | C12 | C13 | 1.3° | 0.8° |
| O2 | C7 | C12 | C8 | 179.8° | 179.4° |
| O2 | C7 | C12 | C11 | 179.8° | 180.0° |
| O2 | C7 | C8 | C9 | 179.4° | 179.5° |
| O2 | C7 | C8 | H1 | 0.6° | 0.3° |
| C7 | O2 | C6 | H17 | 63.4° | 60.0° |
| C7 | O2 | C6 | H18 | 57.3° | 60.0° |
| C14 | C13 | C12 | H5 | 121.1° | 120.0° |
| C14 | C13 | C12 | H6 | 121.1° | 120.0° |
| C14 | C13 | C12 | C7 | 151.5° | 84.2° |
| C14 | C13 | C12 | C11 | 30.1° | 95.0° |
| C13 | C14 | H3 | H4 | 119.2° | 120.0° |
| C14 | C13 | H5 | H6 | 116.5° | 120.0° |
| C13 | C12 | C7 | C11 | 178.5° | 179.2° |
| C13 | C12 | C7 | C8 | 178.5° | 179.7° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H3 | 73.8° | 60.0° |
| C12 | C13 | C14 | H4 | 45.7° | 60.0° |
| C12 | C13 | H5 | H6 | 116.5° | 120.0° |
| C13 | C12 | C11 | H7 | 0.5° | 0.1° |
| F2 | C19 | C18 | F1 | 119.7° | 120.0° |
| F2 | C19 | C18 | C20 | 102.4° | 120.0° |
| C19 | C18 | C20 | C21 | 178.0° | 180.0° |
| C19 | C18 | C20 | H14 | 2.0° | 0.0° |
| F1 | C19 | C18 | C20 | 17.3° | 0.0° |
| C18 | C20 | C21 | C22 | 0.7° | 0.3° |
| C18 | C20 | C21 | H14 | 180.0° | 180.0° |
| C18 | C20 | C21 | H13 | 179.4° | 179.9° |
| C22 | C21 | C20 | H13 | 180.0° | 179.7° |
| C22 | C21 | C20 | H14 | 179.4° | 179.7° |
| C21 | C22 | C23 | H16 | 179.7° | 180.0° |
| C12 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C12 | C11 | C10 | 1.1° | 0.8° |
| C12 | C7 | C8 | H1 | 179.3° | 179.7° |
| C7 | C12 | C13 | H5 | 87.4° | 35.8° |
| C7 | C12 | C13 | H6 | 30.3° | 155.8° |
| C7 | C12 | C11 | H7 | 179.0° | 179.3° |
| C8 | C7 | C12 | C11 | 0.0° | 0.5° |
| C7 | C8 | C9 | H1 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C7 | C8 | C9 | H2 | 179.4° | 179.8° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.3° | 0.6° |
| C11 | C12 | C13 | H5 | 91.0° | 145.0° |
| C11 | C12 | C13 | H6 | 151.2° | 25.0° |
| C12 | C11 | C10 | H8 | 178.8° | 179.5° |
| C20 | C21 | C22 | H15 | 179.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 179.6° | 179.9° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | H2 | 179.6° | 179.9° |
| C10 | C9 | C8 | H1 | 179.5° | 180.0° |
| C9 | C10 | C11 | H7 | 178.8° | 179.5° |
| H1 | C8 | C9 | H2 | 0.5° | 0.0° |
| H2 | C9 | C10 | H8 | 0.4° | 0.0° |
| H3 | C14 | C13 | H5 | 165.1° | 180.0° |
| H3 | C14 | C13 | H6 | 47.3° | 60.0° |
| H4 | C14 | C13 | H5 | 75.4° | 60.0° |
| H4 | C14 | C13 | H6 | 166.8° | 179.9° |
| H7 | C11 | C10 | H8 | 1.2° | 0.4° |
| H9 | C5 | C4 | H11 | 68.9° | 60.0° |
| H9 | C5 | C4 | H12 | 51.6° | 180.0° |
| H9 | C5 | C6 | H17 | 69.3° | 180.0° |
| H9 | C5 | C6 | H18 | 170.0° | 60.0° |
| H10 | C5 | C4 | H11 | 171.8° | 179.9° |
| H10 | C5 | C4 | H12 | 67.7° | 60.0° |
| H10 | C5 | C6 | H17 | 50.0° | 60.0° |
| H10 | C5 | C6 | H18 | 70.7° | 180.0° |
| H13 | C21 | C20 | H14 | 0.6° | 0.0° |
| H13 | C21 | C22 | H15 | 0.9° | 0.0° |
| H15 | C22 | C23 | H16 | 0.3° | 0.0° |
