XEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.41Å | |
| C1 | C2 | sing | 1.42Å | 1.38Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.48Å | 1.52Å | |
| C2 | C16 | doub | 1.38Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.78Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.42Å | |
| C7 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | CL2 | sing | 1.74Å | 1.78Å | |
| C16 | C17 | sing | 1.41Å | 1.38Å | |
| C17 | C18 | sing | 1.48Å | 1.53Å | |
| C17 | C23 | doub | 1.38Å | 1.38Å | |
| C18 | C19 | sing | 1.47Å | 1.40Å | |
| C18 | C20 | doub | 1.36Å | 1.39Å | |
| C19 | N1 | sing | 1.35Å | 1.34Å | |
| C19 | O3 | doub | 1.22Å | 1.40Å | |
| N1 | C22 | sing | 1.34Å | 1.34Å | |
| C20 | N2 | sing | 1.37Å | 1.33Å | |
| N2 | C21 | sing | 1.47Å | 1.45Å | |
| N2 | C22 | sing | 1.34Å | 1.34Å | |
| C22 | O4 | doub | 1.22Å | 1.41Å | |
| C23 | N3 | sing | 1.36Å | 1.34Å | |
| N3 | C24 | sing | 1.40Å | 1.45Å | |
| C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.3° | 119.9° |
| O1 | C1 | N3 | 120.6° | 119.8° |
| C2 | C1 | N3 | 119.0° | 120.3° |
| C1 | C2 | C3 | 119.5° | 120.4° |
| C1 | C2 | C16 | 120.0° | 119.2° |
| C1 | N3 | C23 | 122.2° | 121.1° |
| C1 | N3 | C24 | 117.9° | 119.5° |
| C3 | C2 | C16 | 120.5° | 120.4° |
| C2 | C3 | C4 | 117.9° | 120.1° |
| C2 | C3 | C15 | 121.3° | 120.1° |
| C2 | C16 | C17 | 119.8° | 119.0° |
| C2 | C16 | H9 | 120.1° | 120.6° |
| C4 | C3 | C15 | 120.8° | 119.8° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C4 | H1 | 120.6° | 120.0° |
| C3 | C15 | C7 | 120.8° | 119.9° |
| C3 | C15 | H8 | 119.6° | 120.1° |
| C4 | C5 | CL1 | 117.7° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.2° |
| C5 | C4 | H1 | 120.6° | 120.0° |
| CL1 | C5 | C6 | 121.0° | 119.9° |
| C5 | C6 | F1 | 118.6° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| F1 | C6 | C7 | 121.0° | 119.9° |
| C6 | C7 | O2 | 121.8° | 120.0° |
| C6 | C7 | C15 | 117.9° | 120.0° |
| O2 | C7 | C15 | 120.2° | 120.0° |
| C7 | O2 | C8 | 116.5° | 117.0° |
| C7 | C15 | H8 | 119.6° | 120.1° |
| O2 | C8 | C9 | 112.1° | 109.4° |
| O2 | C8 | H2 | 108.8° | 109.5° |
| O2 | C8 | H3 | 108.8° | 109.5° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | C14 | 121.5° | 120.0° |
| C9 | C8 | H2 | 108.8° | 109.5° |
| C9 | C8 | H3 | 108.8° | 109.5° |
| C10 | C9 | C14 | 118.4° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C9 | C14 | C13 | 121.2° | 120.0° |
| C9 | C14 | CL2 | 120.7° | 120.1° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H4 | 119.7° | 120.0° |
| C10 | C11 | H5 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H5 | 119.8° | 119.9° |
| C11 | C12 | H6 | 120.1° | 120.1° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | H6 | 120.1° | 120.0° |
| C12 | C13 | H7 | 120.2° | 120.0° |
| C13 | C14 | CL2 | 118.2° | 120.0° |
| C14 | C13 | H7 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.2° |
| C16 | C17 | C23 | 118.1° | 119.7° |
| C17 | C16 | H9 | 120.1° | 120.4° |
| C18 | C17 | C23 | 120.9° | 120.1° |
| C17 | C18 | C19 | 124.4° | 120.8° |
| C17 | C18 | C20 | 117.4° | 120.9° |
| C17 | C23 | N3 | 120.9° | 120.8° |
| C17 | C23 | H15 | 119.5° | 119.6° |
| C19 | C18 | C20 | 118.1° | 118.3° |
| C18 | C19 | N1 | 119.7° | 118.7° |
| C18 | C19 | O3 | 121.5° | 120.7° |
| C18 | C20 | N2 | 119.8° | 119.5° |
| C18 | C20 | H11 | 120.1° | 120.2° |
| N1 | C19 | O3 | 118.8° | 120.6° |
| C19 | N1 | C22 | 120.4° | 120.3° |
| C19 | N1 | H10 | 119.8° | 119.9° |
| N1 | C22 | N2 | 120.8° | 121.8° |
| N1 | C22 | O4 | 120.0° | 119.1° |
| C22 | N1 | H10 | 119.8° | 119.8° |
| C20 | N2 | C21 | 118.7° | 119.3° |
| C20 | N2 | C22 | 121.1° | 121.4° |
| N2 | C20 | H11 | 120.1° | 120.3° |
| C21 | N2 | C22 | 120.2° | 119.3° |
| N2 | C21 | H13 | 109.5° | 109.5° |
| N2 | C21 | H14 | 109.5° | 109.5° |
| N2 | C21 | H12 | 109.4° | 109.5° |
| N2 | C22 | O4 | 119.2° | 119.1° |
| C23 | N3 | C24 | 119.9° | 119.4° |
| N3 | C23 | H15 | 119.5° | 119.7° |
| N3 | C24 | C25 | 122.6° | 120.5° |
| N3 | C24 | C28 | 117.5° | 120.5° |
| C25 | C24 | C28 | 119.9° | 119.0° |
| C24 | C25 | C26 | 117.8° | 118.3° |
| C24 | C25 | H16 | 121.1° | 120.8° |
| C24 | C28 | N4 | 121.2° | 120.7° |
| C24 | C28 | H19 | 119.4° | 119.6° |
| C25 | C26 | C27 | 120.4° | 119.3° |
| C26 | C25 | H16 | 121.1° | 120.9° |
| C25 | C26 | H17 | 119.8° | 120.4° |
| C26 | C27 | N4 | 120.6° | 120.9° |
| C26 | C27 | H18 | 119.7° | 119.6° |
| C27 | C26 | H17 | 119.8° | 120.3° |
| C27 | N4 | C28 | 120.0° | 121.8° |
| N4 | C27 | H18 | 119.7° | 119.5° |
| N4 | C28 | H19 | 119.4° | 119.7° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.4° | 109.4° |
| H13 | C21 | H12 | 109.5° | 109.4° |
| H14 | C21 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N3 | 179.1° | 179.7° |
| O1 | C1 | C2 | C3 | 0.5° | 0.3° |
| O1 | C1 | C2 | C16 | 179.9° | 179.8° |
| O1 | C1 | N3 | C23 | 179.6° | 179.7° |
| O1 | C1 | N3 | C24 | 1.8° | 0.3° |
| C1 | C2 | C3 | C16 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 120.4° | 115.0° |
| C1 | C2 | C3 | C15 | 59.4° | 64.7° |
| C1 | C2 | C16 | C17 | 0.5° | 0.0° |
| C2 | C1 | N3 | C23 | 0.5° | 0.0° |
| C2 | C1 | N3 | C24 | 179.2° | 180.0° |
| C1 | C2 | C16 | H9 | 179.5° | 180.0° |
| N3 | C1 | C2 | C3 | 179.5° | 180.0° |
| N3 | C1 | C2 | C16 | 0.8° | 0.0° |
| C1 | N3 | C23 | C17 | 1.2° | 0.0° |
| C1 | N3 | C23 | C24 | 178.6° | 180.0° |
| C1 | N3 | C24 | C25 | 104.6° | 90.0° |
| C1 | N3 | C24 | C28 | 75.8° | 90.2° |
| C1 | N3 | C23 | H15 | 178.8° | 180.0° |
| C2 | C3 | C4 | C15 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C2 | C3 | C15 | C7 | 179.3° | 179.8° |
| C3 | C2 | C16 | C17 | 179.1° | 180.0° |
| C2 | C3 | C4 | H1 | 0.8° | 0.0° |
| C2 | C3 | C15 | H8 | 0.7° | 0.0° |
| C3 | C2 | C16 | H9 | 0.9° | 0.0° |
| C16 | C2 | C3 | C4 | 59.2° | 65.0° |
| C16 | C2 | C3 | C15 | 120.9° | 115.3° |
| C2 | C16 | C17 | H9 | 180.0° | 179.9° |
| C2 | C16 | C17 | C18 | 178.0° | 180.0° |
| C2 | C16 | C17 | C23 | 2.1° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL1 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C15 | C7 | 0.5° | 0.5° |
| C4 | C3 | C15 | H8 | 179.5° | 179.7° |
| C15 | C3 | C4 | C5 | 0.6° | 0.3° |
| C3 | C15 | C7 | C6 | 0.4° | 0.5° |
| C3 | C15 | C7 | O2 | 179.9° | 179.7° |
| C3 | C15 | C7 | H8 | 180.0° | 179.8° |
| C15 | C3 | C4 | H1 | 179.4° | 179.7° |
| C4 | C5 | CL1 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | F1 | 179.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| CL1 | C5 | C6 | F1 | 1.0° | 0.1° |
| CL1 | C5 | C6 | C7 | 179.5° | 180.0° |
| CL1 | C5 | C4 | H1 | 0.6° | 0.0° |
| C5 | C6 | F1 | C7 | 179.5° | 180.0° |
| C5 | C6 | C7 | O2 | 179.8° | 179.9° |
| C5 | C6 | C7 | C15 | 0.4° | 0.3° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| F1 | C6 | C7 | O2 | 0.7° | 0.0° |
| F1 | C6 | C7 | C15 | 179.1° | 179.8° |
| C6 | C7 | O2 | C15 | 179.8° | 179.8° |
| C6 | C7 | O2 | C8 | 114.6° | 180.0° |
| C6 | C7 | C15 | H8 | 179.6° | 179.7° |
| C7 | O2 | C8 | C9 | 161.6° | 180.0° |
| C7 | O2 | C8 | H2 | 41.2° | 60.0° |
| C7 | O2 | C8 | H3 | 78.0° | 60.0° |
| O2 | C7 | C15 | H8 | 0.1° | 0.1° |
| C15 | C7 | O2 | C8 | 65.6° | 0.2° |
| O2 | C8 | C9 | H2 | 120.4° | 120.0° |
| O2 | C8 | C9 | H3 | 120.4° | 120.0° |
| O2 | C8 | C9 | C10 | 71.1° | 0.0° |
| O2 | C8 | C9 | C14 | 109.0° | 179.7° |
| O2 | C8 | H2 | H3 | 118.7° | 120.0° |
| C8 | C9 | C10 | C14 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C14 | C13 | 179.6° | 179.7° |
| C8 | C9 | C14 | CL2 | 0.1° | 0.0° |
| C9 | C8 | H2 | H3 | 118.8° | 120.0° |
| C8 | C9 | C10 | H4 | 0.4° | 0.1° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.6° |
| C10 | C9 | C14 | CL2 | 180.0° | 179.7° |
| C10 | C9 | C8 | H2 | 168.5° | 120.0° |
| C10 | C9 | C8 | H3 | 49.3° | 119.9° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C14 | C9 | C10 | C11 | 0.5° | 0.3° |
| C9 | C14 | C13 | C12 | 0.2° | 0.6° |
| C9 | C14 | C13 | CL2 | 179.6° | 179.7° |
| C14 | C9 | C8 | H2 | 11.4° | 60.3° |
| C14 | C9 | C8 | H3 | 130.6° | 59.7° |
| C14 | C9 | C10 | H4 | 179.5° | 179.8° |
| C9 | C14 | C13 | H7 | 179.8° | 179.6° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C12 | C11 | C10 | H4 | 179.8° | 179.9° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | CL2 | 179.8° | 179.7° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| CL2 | C14 | C13 | H7 | 0.2° | 0.1° |
| C16 | C17 | C18 | C23 | 175.8° | 180.0° |
| C16 | C17 | C18 | C19 | 157.2° | 60.0° |
| C16 | C17 | C18 | C20 | 25.3° | 119.7° |
| C16 | C17 | C23 | N3 | 2.5° | 0.0° |
| C16 | C17 | C23 | H15 | 177.5° | 179.9° |
| C17 | C18 | C19 | C20 | 177.4° | 179.8° |
| C17 | C18 | C19 | N1 | 178.2° | 180.0° |
| C17 | C18 | C19 | O3 | 2.9° | 0.2° |
| C17 | C18 | C20 | N2 | 178.4° | 180.0° |
| C18 | C17 | C23 | N3 | 178.3° | 180.0° |
| C18 | C17 | C16 | H9 | 2.0° | 0.0° |
| C17 | C18 | C20 | H11 | 1.7° | 0.3° |
| C18 | C17 | C23 | H15 | 1.7° | 0.0° |
| C23 | C17 | C18 | C19 | 27.0° | 120.0° |
| C23 | C17 | C18 | C20 | 150.4° | 60.2° |
| C17 | C23 | N3 | H15 | 180.0° | 180.0° |
| C17 | C23 | N3 | C24 | 177.5° | 180.0° |
| C23 | C17 | C16 | H9 | 177.9° | 180.0° |
| C18 | C19 | N1 | O3 | 179.0° | 179.8° |
| C18 | C19 | N1 | C22 | 0.5° | 0.0° |
| C19 | C18 | C20 | N2 | 0.7° | 0.2° |
| C19 | C18 | C20 | H11 | 179.3° | 180.0° |
| C18 | C19 | N1 | H10 | 179.6° | 180.0° |
| C20 | C18 | C19 | N1 | 0.7° | 0.2° |
| C20 | C18 | C19 | O3 | 179.7° | 180.0° |
| C18 | C20 | N2 | H11 | 180.0° | 179.7° |
| C18 | C20 | N2 | C21 | 180.0° | 180.0° |
| C18 | C20 | N2 | C22 | 0.5° | 0.0° |
| C19 | N1 | C22 | H10 | 180.0° | 180.0° |
| C19 | N1 | C22 | N2 | 0.2° | 0.3° |
| C19 | N1 | C22 | O4 | 179.9° | 180.0° |
| O3 | C19 | N1 | C22 | 179.5° | 179.8° |
| O3 | C19 | N1 | H10 | 0.6° | 0.2° |
| N1 | C22 | N2 | C20 | 0.2° | 0.3° |
| N1 | C22 | N2 | C21 | 179.7° | 179.7° |
| N1 | C22 | N2 | O4 | 180.0° | 179.7° |
| C20 | N2 | C21 | C22 | 179.5° | 180.0° |
| C20 | N2 | C22 | O4 | 179.9° | 180.0° |
| C20 | N2 | C21 | H13 | 180.0° | 90.0° |
| C20 | N2 | C21 | H14 | 60.0° | 150.0° |
| C20 | N2 | C21 | H12 | 60.0° | 29.9° |
| C21 | N2 | C22 | O4 | 0.4° | 0.0° |
| N2 | C21 | H13 | H14 | 120.0° | 120.0° |
| N2 | C21 | H13 | H12 | 120.0° | 120.0° |
| N2 | C21 | H14 | H12 | 120.0° | 120.0° |
| C21 | N2 | C20 | H11 | 0.0° | 0.3° |
| C22 | N2 | C21 | H13 | 0.5° | 90.0° |
| C22 | N2 | C21 | H14 | 120.5° | 30.0° |
| C22 | N2 | C21 | H12 | 119.5° | 150.0° |
| C22 | N2 | C20 | H11 | 179.5° | 179.7° |
| N2 | C22 | N1 | H10 | 179.8° | 179.7° |
| O4 | C22 | N1 | H10 | 0.1° | 0.0° |
| C23 | N3 | C24 | C25 | 76.7° | 89.9° |
| C23 | N3 | C24 | C28 | 102.9° | 89.8° |
| N3 | C24 | C25 | C28 | 179.7° | 179.7° |
| N3 | C24 | C25 | C26 | 180.0° | 179.8° |
| N3 | C24 | C28 | N4 | 179.7° | 179.7° |
| N3 | C24 | C25 | H16 | 0.0° | 0.3° |
| C24 | N3 | C23 | H15 | 2.5° | 0.0° |
| N3 | C24 | C28 | H19 | 0.3° | 0.2° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C25 | C24 | C28 | N4 | 0.6° | 0.0° |
| C24 | C25 | C26 | H17 | 179.8° | 180.0° |
| C25 | C24 | C28 | H19 | 179.4° | 180.0° |
| C28 | C24 | C25 | C26 | 0.3° | 0.1° |
| C24 | C28 | N4 | C27 | 0.3° | 0.0° |
| C24 | C28 | N4 | H19 | 180.0° | 180.0° |
| C28 | C24 | C25 | H16 | 179.7° | 180.0° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C25 | C26 | C27 | N4 | 0.5° | 0.0° |
| C25 | C26 | C27 | H18 | 179.5° | 180.0° |
| C26 | C27 | N4 | H18 | 180.0° | 180.0° |
| C26 | C27 | N4 | C28 | 0.3° | 0.0° |
| C27 | C26 | C25 | H16 | 179.8° | 180.0° |
| N4 | C27 | C26 | H17 | 179.5° | 180.0° |
| C27 | N4 | C28 | H19 | 179.7° | 180.0° |
| C28 | N4 | C27 | H18 | 179.7° | 180.0° |
| H4 | C10 | C11 | H5 | 0.2° | 0.1° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H6 | C12 | C13 | H7 | 0.0° | 0.1° |
| H13 | C21 | H14 | H12 | 120.0° | 120.0° |
| H16 | C25 | C26 | H17 | 0.2° | 0.1° |
| H18 | C27 | C26 | H17 | 0.5° | 0.0° |
