XL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| O4 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | N4 | sing | 1.35Å | 1.35Å | |
| CL2 | C4 | sing | 1.74Å | 1.74Å | |
| N4 | C15 | sing | 1.40Å | 1.42Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | sing | 1.36Å | 1.36Å | |
| C13 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| O3 | C10 | sing | 1.36Å | 1.38Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.36Å | |
| C12 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.51Å | |
| C11 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C14 | sing | 1.40Å | 1.41Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C17 | CL4 | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL3 | sing | 1.74Å | 1.73Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 114.6° | 109.5° |
| C22 | C21 | H16 | 108.2° | 109.5° |
| C22 | C21 | H17 | 108.2° | 109.5° |
| C21 | C22 | H18 | 109.5° | 109.4° |
| C21 | C22 | H19 | 109.5° | 109.4° |
| C21 | C22 | H20 | 109.4° | 109.4° |
| C21 | C20 | O4 | 122.4° | 120.0° |
| C21 | C20 | N4 | 115.0° | 120.0° |
| C20 | C21 | H16 | 108.2° | 109.5° |
| C20 | C21 | H17 | 108.2° | 109.5° |
| O4 | C20 | N4 | 122.3° | 120.0° |
| C20 | N4 | C15 | 127.5° | 120.0° |
| C20 | N4 | H15 | 116.2° | 120.0° |
| CL2 | C4 | C5 | 120.1° | 119.9° |
| CL2 | C4 | C3 | 118.3° | 120.0° |
| N4 | C15 | C16 | 124.0° | 120.1° |
| N4 | C15 | C14 | 117.2° | 120.0° |
| C15 | N4 | H15 | 116.2° | 120.1° |
| C8 | O2 | C5 | 119.1° | 117.0° |
| O2 | C8 | H5 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.4° | 109.5° |
| O2 | C5 | C4 | 118.4° | 120.0° |
| O2 | C5 | C6 | 121.8° | 120.1° |
| N2 | C13 | C10 | 121.7° | 119.2° |
| C13 | N2 | C12 | 116.9° | 120.8° |
| N2 | C13 | H11 | 119.2° | 120.4° |
| C13 | C10 | O3 | 115.9° | 120.8° |
| C13 | C10 | C11 | 118.3° | 118.4° |
| C10 | C13 | H11 | 119.2° | 120.4° |
| C10 | O3 | C9 | 119.6° | 117.0° |
| O3 | C10 | C11 | 125.9° | 120.8° |
| O3 | C9 | C3 | 109.6° | 109.5° |
| O3 | C9 | H8 | 109.4° | 109.5° |
| O3 | C9 | H9 | 109.4° | 109.5° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | C3 | 121.5° | 120.1° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H1 | 120.1° | 120.0° |
| C4 | C3 | C9 | 121.1° | 120.0° |
| C4 | C3 | C2 | 117.4° | 120.1° |
| N2 | C12 | N3 | 115.7° | 119.1° |
| N2 | C12 | N1 | 125.0° | 121.7° |
| C10 | C11 | N1 | 121.1° | 119.1° |
| C10 | C11 | H10 | 119.4° | 120.5° |
| C16 | C15 | C14 | 118.5° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H13 | 120.2° | 120.0° |
| C15 | C14 | N3 | 119.7° | 120.1° |
| C15 | C14 | C19 | 120.6° | 119.8° |
| N3 | C12 | N1 | 119.2° | 119.2° |
| C12 | N3 | C14 | 127.4° | 120.1° |
| C12 | N3 | H12 | 116.3° | 119.9° |
| C12 | N1 | C11 | 117.0° | 120.8° |
| C9 | C3 | C2 | 121.5° | 119.9° |
| C3 | C9 | H8 | 109.5° | 109.5° |
| C3 | C9 | H9 | 109.4° | 109.5° |
| N1 | C11 | H10 | 119.5° | 120.4° |
| C16 | C17 | CL4 | 119.8° | 119.9° |
| C16 | C17 | C18 | 122.1° | 120.2° |
| C17 | C16 | H13 | 120.2° | 120.0° |
| C6 | C1 | C2 | 119.5° | 120.0° |
| C6 | C1 | O1 | 121.7° | 120.0° |
| C1 | C6 | H1 | 120.0° | 120.1° |
| C3 | C2 | C1 | 121.9° | 120.0° |
| C3 | C2 | CL1 | 119.0° | 120.0° |
| N3 | C14 | C19 | 119.5° | 120.1° |
| C14 | N3 | H12 | 116.3° | 120.0° |
| C14 | C19 | C18 | 120.5° | 120.0° |
| C14 | C19 | CL3 | 120.6° | 120.0° |
| C2 | C1 | O1 | 118.7° | 120.0° |
| C1 | C2 | CL1 | 119.1° | 120.0° |
| C1 | O1 | C7 | 119.1° | 117.0° |
| O1 | C7 | H2 | 109.5° | 109.5° |
| O1 | C7 | H3 | 109.5° | 109.5° |
| O1 | C7 | H4 | 109.4° | 109.4° |
| CL4 | C17 | C18 | 118.1° | 119.9° |
| C17 | C18 | C19 | 118.5° | 120.2° |
| C17 | C18 | H14 | 120.7° | 119.9° |
| C18 | C19 | CL3 | 118.9° | 120.0° |
| C19 | C18 | H14 | 120.8° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H16 | 120.8° | 120.0° |
| C22 | C21 | C20 | H17 | 120.8° | 120.0° |
| C22 | C21 | C20 | O4 | 136.2° | 0.0° |
| C22 | C21 | C20 | N4 | 49.0° | 180.0° |
| C22 | C21 | H16 | H17 | 117.6° | 120.0° |
| C21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C21 | C22 | H18 | H20 | 120.0° | 119.9° |
| C21 | C22 | H19 | H20 | 120.0° | 120.0° |
| C21 | C20 | O4 | N4 | 174.5° | 180.0° |
| C21 | C20 | N4 | C15 | 179.6° | 175.2° |
| C21 | C20 | N4 | H15 | 0.4° | 4.9° |
| C20 | C21 | H16 | H17 | 117.6° | 120.0° |
| C20 | C21 | C22 | H18 | 180.0° | 60.0° |
| C20 | C21 | C22 | H19 | 60.0° | 180.0° |
| C20 | C21 | C22 | H20 | 60.0° | 60.0° |
| O4 | C20 | N4 | C15 | 4.8° | 4.8° |
| O4 | C20 | N4 | H15 | 175.2° | 175.2° |
| O4 | C20 | C21 | H16 | 15.4° | 120.0° |
| O4 | C20 | C21 | H17 | 103.0° | 120.0° |
| C20 | N4 | C15 | H15 | 180.0° | 180.0° |
| C20 | N4 | C15 | C16 | 37.0° | 34.1° |
| C20 | N4 | C15 | C14 | 149.3° | 145.9° |
| N4 | C20 | C21 | H16 | 169.7° | 60.0° |
| N4 | C20 | C21 | H17 | 71.8° | 60.0° |
| CL2 | C4 | C5 | O2 | 3.9° | 0.0° |
| CL2 | C4 | C5 | C3 | 175.4° | 180.0° |
| CL2 | C4 | C5 | C6 | 174.6° | 179.7° |
| CL2 | C4 | C3 | C9 | 2.4° | 0.0° |
| CL2 | C4 | C3 | C2 | 176.4° | 180.0° |
| N4 | C15 | C16 | C14 | 173.6° | 180.0° |
| N4 | C15 | C16 | C17 | 175.9° | 180.0° |
| N4 | C15 | C14 | N3 | 7.7° | 0.1° |
| N4 | C15 | C14 | C19 | 177.1° | 179.7° |
| N4 | C15 | C16 | H13 | 4.1° | 0.0° |
| C8 | O2 | C5 | C4 | 178.3° | 180.0° |
| C8 | O2 | C5 | C6 | 3.2° | 0.3° |
| O2 | C8 | H5 | H6 | 120.0° | 120.0° |
| O2 | C8 | H5 | H7 | 120.0° | 120.0° |
| O2 | C8 | H6 | H7 | 120.0° | 120.0° |
| O2 | C5 | C4 | C6 | 178.5° | 179.7° |
| O2 | C5 | C4 | C3 | 179.3° | 180.0° |
| O2 | C5 | C6 | C1 | 179.4° | 179.7° |
| O2 | C5 | C6 | H1 | 0.6° | 0.3° |
| C5 | O2 | C8 | H5 | 180.0° | 180.0° |
| C5 | O2 | C8 | H6 | 60.0° | 60.0° |
| C5 | O2 | C8 | H7 | 60.0° | 60.0° |
| N2 | C13 | C10 | H11 | 180.0° | 179.6° |
| N2 | C13 | C10 | O3 | 179.8° | 179.8° |
| N2 | C13 | C10 | C11 | 1.8° | 0.5° |
| C13 | N2 | C12 | N3 | 177.8° | 179.7° |
| C13 | N2 | C12 | N1 | 0.3° | 0.3° |
| C13 | C10 | O3 | C11 | 178.3° | 179.7° |
| C13 | C10 | O3 | C9 | 158.4° | 0.3° |
| C10 | C13 | N2 | C12 | 1.7° | 0.5° |
| C13 | C10 | C11 | N1 | 0.4° | 0.2° |
| C13 | C10 | C11 | H10 | 179.6° | 179.7° |
| C10 | O3 | C9 | C3 | 155.4° | 180.0° |
| O3 | C10 | C11 | N1 | 178.6° | 179.9° |
| C10 | O3 | C9 | H8 | 84.6° | 60.0° |
| C10 | O3 | C9 | H9 | 35.4° | 59.9° |
| O3 | C10 | C11 | H10 | 1.4° | 0.0° |
| O3 | C10 | C13 | H11 | 0.2° | 0.3° |
| O3 | C9 | C3 | C4 | 105.3° | 90.0° |
| C9 | O3 | C10 | C11 | 23.4° | 180.0° |
| O3 | C9 | C3 | H8 | 120.0° | 120.0° |
| O3 | C9 | C3 | H9 | 120.0° | 120.0° |
| O3 | C9 | C3 | C2 | 73.5° | 90.0° |
| O3 | C9 | H8 | H9 | 119.9° | 120.0° |
| C5 | C4 | C3 | C9 | 177.9° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H1 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.3° |
| C5 | C6 | C1 | H1 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | O1 | 177.6° | 179.7° |
| C4 | C3 | C9 | C2 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 2.6° | 0.0° |
| C4 | C3 | C2 | CL1 | 179.5° | 180.0° |
| C4 | C3 | C9 | H8 | 14.7° | 30.0° |
| C4 | C3 | C9 | H9 | 134.7° | 150.0° |
| N2 | C12 | N3 | N1 | 177.7° | 180.0° |
| N2 | C12 | N1 | C11 | 1.1° | 0.0° |
| N2 | C12 | N3 | C14 | 174.1° | 5.7° |
| C12 | N2 | C13 | H11 | 178.3° | 179.9° |
| N2 | C12 | N3 | H12 | 5.9° | 174.3° |
| C10 | C11 | N1 | C12 | 1.0° | 0.0° |
| C10 | C11 | N1 | H10 | 180.0° | 180.0° |
| C11 | C10 | C13 | H11 | 178.2° | 179.9° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | N3 | 178.3° | 179.9° |
| C16 | C15 | C14 | C19 | 3.0° | 0.3° |
| C15 | C16 | C17 | CL4 | 178.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | N4 | H15 | 143.0° | 145.9° |
| C15 | C14 | N3 | C12 | 108.3° | 121.9° |
| C14 | C15 | C16 | C17 | 2.3° | 0.0° |
| C15 | C14 | N3 | C19 | 175.3° | 179.7° |
| C15 | C14 | C19 | C18 | 1.1° | 0.6° |
| C15 | C14 | C19 | CL3 | 179.9° | 179.7° |
| C15 | C14 | N3 | H12 | 71.7° | 58.2° |
| C14 | C15 | C16 | H13 | 177.7° | 180.0° |
| C14 | C15 | N4 | H15 | 30.7° | 34.1° |
| N3 | C12 | N1 | C11 | 176.4° | 180.0° |
| C12 | N3 | C14 | H12 | 180.0° | 180.0° |
| C12 | N3 | C14 | C19 | 67.1° | 57.8° |
| N1 | C12 | N3 | C14 | 8.2° | 174.4° |
| C12 | N1 | C11 | H10 | 179.0° | 180.0° |
| N1 | C12 | N3 | H12 | 171.8° | 5.7° |
| C9 | C3 | C2 | C1 | 176.2° | 180.0° |
| C9 | C3 | C2 | CL1 | 0.7° | 0.0° |
| C3 | C9 | H8 | H9 | 120.0° | 120.0° |
| C16 | C17 | CL4 | C18 | 177.9° | 180.0° |
| C16 | C17 | C18 | C19 | 2.2° | 0.3° |
| C16 | C17 | C18 | H14 | 177.8° | 180.0° |
| C6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C6 | C1 | C2 | O1 | 177.0° | 179.7° |
| C6 | C1 | C2 | CL1 | 179.3° | 179.7° |
| C6 | C1 | O1 | C7 | 46.5° | 0.3° |
| C3 | C2 | C1 | CL1 | 176.9° | 180.0° |
| C3 | C2 | C1 | O1 | 179.5° | 180.0° |
| C2 | C3 | C9 | H8 | 166.5° | 150.0° |
| C2 | C3 | C9 | H9 | 46.5° | 30.0° |
| N3 | C14 | C19 | C18 | 176.4° | 179.8° |
| N3 | C14 | C19 | CL3 | 4.9° | 0.0° |
| C14 | C19 | C18 | C17 | 1.5° | 0.6° |
| C14 | C19 | C18 | CL3 | 178.8° | 179.7° |
| C19 | C14 | N3 | H12 | 112.9° | 122.2° |
| C14 | C19 | C18 | H14 | 178.5° | 179.7° |
| C2 | C1 | O1 | C7 | 136.6° | 180.0° |
| C2 | C1 | C6 | H1 | 179.4° | 180.0° |
| O1 | C1 | C2 | CL1 | 3.6° | 0.0° |
| O1 | C1 | C6 | H1 | 2.4° | 0.3° |
| C1 | O1 | C7 | H2 | 180.0° | 60.0° |
| C1 | O1 | C7 | H3 | 60.0° | 60.0° |
| C1 | O1 | C7 | H4 | 60.0° | 180.0° |
| O1 | C7 | H2 | H3 | 120.0° | 120.0° |
| O1 | C7 | H2 | H4 | 120.0° | 120.0° |
| O1 | C7 | H3 | H4 | 120.0° | 120.0° |
| CL4 | C17 | C18 | C19 | 179.9° | 179.7° |
| CL4 | C17 | C16 | H13 | 1.9° | 0.0° |
| CL4 | C17 | C18 | H14 | 0.1° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.8° |
| C17 | C18 | C19 | CL3 | 177.3° | 179.7° |
| C18 | C17 | C16 | H13 | 179.7° | 180.0° |
| CL3 | C19 | C18 | H14 | 2.7° | 0.1° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H16 | C21 | C22 | H18 | 59.2° | 60.0° |
| H16 | C21 | C22 | H19 | 60.8° | 60.0° |
| H16 | C21 | C22 | H20 | 179.2° | 179.9° |
| H17 | C21 | C22 | H18 | 59.3° | 180.0° |
| H17 | C21 | C22 | H19 | 179.3° | 60.0° |
| H17 | C21 | C22 | H20 | 60.8° | 60.0° |
| H18 | C22 | H19 | H20 | 120.0° | 120.0° |
