KXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | doub | 1.21Å | 1.33Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | O2 | sing | 1.34Å | 1.22Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C9 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C8 | sing | 1.47Å | 1.52Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C8 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N2 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C11 | 113.1° | 120.0° |
| O1 | C12 | O2 | 124.3° | 120.0° |
| C11 | C12 | O2 | 122.5° | 120.0° |
| C12 | C11 | C10 | 113.7° | 109.5° |
| C12 | C11 | H12 | 108.4° | 109.5° |
| C12 | C11 | H13 | 108.4° | 109.4° |
| C12 | O2 | H14 | 109.5° | 117.0° |
| C11 | C10 | N1 | 112.3° | 109.5° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C10 | C11 | H12 | 108.4° | 109.5° |
| C10 | C11 | H13 | 108.4° | 109.5° |
| C10 | N1 | C9 | 128.1° | 125.1° |
| C10 | N1 | N2 | 118.4° | 125.2° |
| N1 | C10 | H10 | 108.8° | 109.5° |
| N1 | C10 | H11 | 108.8° | 109.5° |
| N1 | C9 | C8 | 106.8° | 107.9° |
| C9 | N1 | N2 | 113.3° | 109.7° |
| N1 | C9 | H15 | 126.6° | 126.1° |
| C9 | C8 | C | 122.4° | 126.8° |
| C9 | C8 | C13 | 104.3° | 106.4° |
| C8 | C9 | H15 | 126.6° | 126.0° |
| N1 | N2 | C13 | 104.9° | 109.1° |
| O | C | C8 | 120.8° | 120.0° |
| O | C | N | 123.1° | 120.0° |
| C8 | C | N | 116.1° | 120.0° |
| C | C8 | C13 | 133.2° | 126.8° |
| C | N | C1 | 122.9° | 120.0° |
| C | N | H16 | 118.5° | 120.0° |
| C8 | C13 | N2 | 110.6° | 106.9° |
| C8 | C13 | C14 | 131.4° | 126.5° |
| N | C1 | C2 | 114.0° | 109.5° |
| N | C1 | H1 | 108.3° | 109.5° |
| N | C1 | H2 | 108.3° | 109.5° |
| C1 | N | H16 | 118.6° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | C7 | 120.4° | 120.0° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C2 | C1 | H2 | 108.4° | 109.5° |
| N2 | C13 | C14 | 117.8° | 126.6° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | C19 | 120.5° | 120.2° |
| C15 | C14 | C19 | 118.7° | 119.8° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H7 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.3° | 119.9° |
| C14 | C19 | H9 | 119.9° | 120.1° |
| C3 | C2 | C7 | 118.4° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | C7 | C6 | 120.8° | 120.0° |
| C2 | C7 | H17 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H7 | 119.7° | 120.0° |
| C15 | C16 | H8 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | H17 | 119.6° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C19 | C18 | CL1 | 119.4° | 120.0° |
| C18 | C19 | H9 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C16 | C17 | CL | 120.0° | 119.9° |
| C17 | C16 | H8 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C17 | C18 | CL1 | 119.8° | 120.0° |
| C18 | C17 | CL | 120.1° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C11 | O2 | 179.3° | 179.9° |
| O1 | C12 | C11 | C10 | 147.0° | 0.1° |
| O1 | C12 | C11 | H12 | 92.4° | 120.0° |
| O1 | C12 | C11 | H13 | 26.4° | 120.0° |
| O1 | C12 | O2 | H14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H12 | 120.6° | 120.0° |
| C12 | C11 | C10 | H13 | 120.6° | 119.9° |
| C12 | C11 | C10 | N1 | 110.3° | 180.0° |
| C12 | C11 | C10 | H10 | 129.3° | 60.1° |
| C12 | C11 | C10 | H11 | 10.2° | 60.0° |
| C12 | C11 | H12 | H13 | 118.1° | 120.0° |
| C11 | C12 | O2 | H14 | 179.2° | 180.0° |
| O2 | C12 | C11 | C10 | 33.7° | 180.0° |
| O2 | C12 | C11 | H12 | 86.9° | 59.9° |
| O2 | C12 | C11 | H13 | 154.4° | 60.0° |
| C11 | C10 | N1 | H10 | 120.4° | 120.0° |
| C11 | C10 | N1 | H11 | 120.4° | 120.0° |
| C11 | C10 | N1 | C9 | 44.1° | 125.0° |
| C11 | C10 | N1 | N2 | 140.5° | 55.0° |
| C11 | C10 | H10 | H11 | 118.7° | 120.0° |
| C10 | C11 | H12 | H13 | 118.1° | 120.0° |
| C10 | N1 | C9 | N2 | 175.6° | 180.0° |
| C10 | N1 | C9 | C8 | 174.4° | 180.0° |
| C10 | N1 | N2 | C13 | 174.7° | 180.0° |
| N1 | C10 | H10 | H11 | 118.7° | 120.0° |
| N1 | C10 | C11 | H12 | 10.4° | 60.0° |
| N1 | C10 | C11 | H13 | 129.1° | 60.0° |
| C10 | N1 | C9 | H15 | 5.6° | 0.1° |
| N1 | C9 | C8 | H15 | 180.0° | 180.0° |
| N1 | C9 | C8 | C | 177.3° | 179.9° |
| N1 | C9 | C8 | C13 | 0.5° | 0.0° |
| C9 | N1 | N2 | C13 | 1.4° | 0.0° |
| C9 | N1 | C10 | H10 | 164.5° | 115.0° |
| C9 | N1 | C10 | H11 | 76.3° | 5.0° |
| C8 | C9 | N1 | N2 | 1.2° | 0.0° |
| C9 | C8 | C | O | 119.3° | 180.0° |
| C9 | C8 | C | C13 | 177.1° | 179.9° |
| C9 | C8 | C | N | 59.5° | 0.1° |
| C9 | C8 | C13 | N2 | 0.3° | 0.0° |
| C9 | C8 | C13 | C14 | 175.4° | 180.0° |
| N1 | N2 | C13 | C8 | 0.9° | 0.0° |
| N1 | N2 | C13 | C14 | 175.4° | 180.0° |
| N2 | N1 | C10 | H10 | 20.1° | 65.0° |
| N2 | N1 | C10 | H11 | 99.0° | 175.0° |
| N2 | N1 | C9 | H15 | 178.8° | 180.0° |
| O | C | C8 | N | 178.8° | 179.9° |
| O | C | C8 | C13 | 63.6° | 0.1° |
| O | C | N | C1 | 28.4° | 0.1° |
| O | C | N | H16 | 151.6° | 180.0° |
| C8 | C | N | C1 | 152.8° | 180.0° |
| C | C8 | C13 | N2 | 177.8° | 180.0° |
| C | C8 | C13 | C14 | 2.1° | 0.0° |
| C | C8 | C9 | H15 | 2.7° | 0.0° |
| C8 | C | N | H16 | 27.2° | 0.1° |
| N | C | C8 | C13 | 117.6° | 180.0° |
| C | N | C1 | H16 | 180.0° | 180.0° |
| C | N | C1 | C2 | 89.6° | 180.0° |
| C | N | C1 | H1 | 149.7° | 60.1° |
| C | N | C1 | H2 | 31.1° | 60.0° |
| C8 | C13 | N2 | C14 | 176.3° | 180.0° |
| C8 | C13 | C14 | C15 | 151.9° | 145.0° |
| C8 | C13 | C14 | C19 | 34.1° | 35.3° |
| C13 | C8 | C9 | H15 | 179.5° | 180.0° |
| N | C1 | C2 | H1 | 120.7° | 120.0° |
| N | C1 | C2 | H2 | 120.7° | 120.0° |
| N | C1 | C2 | C3 | 59.9° | 90.0° |
| N | C1 | C2 | C7 | 124.5° | 89.5° |
| N | C1 | H1 | H2 | 117.9° | 120.0° |
| C1 | C2 | C3 | C7 | 175.6° | 179.5° |
| C1 | C2 | C3 | C4 | 174.3° | 180.0° |
| C1 | C2 | C7 | C6 | 174.1° | 180.0° |
| C2 | C1 | H1 | H2 | 117.9° | 120.0° |
| C1 | C2 | C3 | H3 | 5.7° | 0.2° |
| C2 | C1 | N | H16 | 90.4° | 0.0° |
| C1 | C2 | C7 | H17 | 6.0° | 0.0° |
| N2 | C13 | C14 | C15 | 32.7° | 35.0° |
| N2 | C13 | C14 | C19 | 141.3° | 144.7° |
| C13 | C14 | C15 | C19 | 174.1° | 179.7° |
| C13 | C14 | C15 | C16 | 173.7° | 180.0° |
| C13 | C14 | C19 | C18 | 171.7° | 179.7° |
| C13 | C14 | C15 | H7 | 6.3° | 0.0° |
| C13 | C14 | C19 | H9 | 8.4° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 2.5° | 0.6° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H8 | 179.4° | 180.0° |
| C15 | C14 | C19 | H9 | 177.5° | 179.7° |
| C19 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C19 | C18 | H9 | 180.0° | 179.7° |
| C14 | C19 | C18 | C17 | 3.7° | 0.5° |
| C14 | C19 | C18 | CL1 | 170.2° | 179.7° |
| C19 | C14 | C15 | H7 | 179.6° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | C7 | C6 | 1.6° | 0.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C2 | C1 | H1 | 60.7° | 30.0° |
| C3 | C2 | C1 | H2 | 179.4° | 150.0° |
| C2 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C2 | C7 | H17 | 178.4° | 179.5° |
| C7 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C7 | C6 | H17 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.1° | 0.2° |
| C7 | C2 | C1 | H1 | 114.8° | 150.5° |
| C7 | C2 | C1 | H2 | 3.8° | 30.5° |
| C7 | C2 | C3 | H3 | 178.7° | 179.7° |
| C2 | C7 | C6 | H6 | 178.9° | 179.8° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | CL | 178.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 2.7° | 0.2° |
| C19 | C18 | C17 | CL1 | 173.8° | 179.8° |
| C19 | C18 | C17 | CL | 176.6° | 179.8° |
| C16 | C17 | C18 | CL | 179.3° | 180.0° |
| C16 | C17 | C18 | CL1 | 171.1° | 180.0° |
| C17 | C16 | C15 | H7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C18 | C17 | C16 | H8 | 179.4° | 179.9° |
| C17 | C18 | C19 | H9 | 176.3° | 179.8° |
| CL1 | C18 | C17 | CL | 9.6° | 0.1° |
| CL1 | C18 | C19 | H9 | 9.9° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H17 | 178.9° | 179.7° |
| CL | C17 | C16 | H8 | 1.2° | 0.1° |
| H1 | C1 | N | H16 | 30.3° | 120.0° |
| H2 | C1 | N | H16 | 148.9° | 120.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H17 | 1.1° | 0.2° |
| H7 | C15 | C16 | H8 | 0.6° | 0.1° |
| H10 | C10 | C11 | H12 | 110.1° | 60.0° |
| H10 | C10 | C11 | H13 | 8.7° | 180.0° |
| H11 | C10 | C11 | H12 | 130.8° | 180.0° |
| H11 | C10 | C11 | H13 | 110.5° | 60.0° |
