XL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| O4 | C20 | doub | 1.21Å | 1.21Å | |
| C20 | N4 | sing | 1.35Å | 1.34Å | |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| N4 | C15 | sing | 1.40Å | 1.41Å | |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C13 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| O3 | C10 | sing | 1.36Å | 1.37Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.36Å | |
| C12 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C14 | sing | 1.40Å | 1.41Å | |
| C11 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | CL2 | sing | 1.74Å | 1.74Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | F1 | sing | 1.35Å | 1.35Å | |
| 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 | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 113.3° | 109.5° |
| C22 | C21 | H17 | 108.5° | 109.5° |
| C22 | C21 | H18 | 108.5° | 109.5° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C21 | C22 | H20 | 109.4° | 109.5° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| C21 | C20 | O4 | 123.0° | 120.0° |
| C21 | C20 | N4 | 113.9° | 120.0° |
| C20 | C21 | H17 | 108.5° | 109.5° |
| C20 | C21 | H18 | 108.5° | 109.5° |
| O4 | C20 | N4 | 123.1° | 120.0° |
| C20 | N4 | C15 | 128.2° | 120.0° |
| C20 | N4 | H16 | 115.9° | 120.0° |
| CL1 | C2 | C1 | 117.7° | 120.0° |
| CL1 | C2 | C3 | 120.7° | 120.0° |
| C7 | O1 | C1 | 120.0° | 117.0° |
| O1 | C7 | H2 | 109.5° | 109.4° |
| O1 | C7 | H3 | 109.5° | 109.5° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| N4 | C15 | C16 | 124.6° | 120.1° |
| N4 | C15 | C14 | 117.4° | 120.1° |
| C15 | N4 | H16 | 115.9° | 120.0° |
| O1 | C1 | C2 | 114.8° | 120.1° |
| O1 | C1 | C6 | 125.9° | 120.0° |
| N2 | C13 | C10 | 121.3° | 119.1° |
| C13 | N2 | C12 | 116.7° | 120.8° |
| N2 | C13 | H11 | 119.4° | 120.4° |
| C13 | C10 | O3 | 117.4° | 120.8° |
| C13 | C10 | C11 | 118.5° | 118.5° |
| C10 | C13 | H11 | 119.3° | 120.5° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C1 | C2 | C3 | 121.6° | 120.1° |
| C1 | C6 | C5 | 120.2° | 119.9° |
| C1 | C6 | H1 | 119.9° | 120.0° |
| C2 | C3 | C9 | 121.5° | 120.0° |
| C2 | C3 | C4 | 118.3° | 120.1° |
| N2 | C12 | N3 | 116.9° | 119.1° |
| N2 | C12 | N1 | 125.6° | 121.7° |
| C10 | O3 | C9 | 118.6° | 117.0° |
| O3 | C10 | C11 | 124.2° | 120.7° |
| O3 | C9 | C3 | 107.0° | 109.4° |
| O3 | C9 | H8 | 110.1° | 109.5° |
| O3 | C9 | H9 | 110.1° | 109.5° |
| C10 | C11 | N1 | 121.1° | 119.1° |
| C10 | C11 | H10 | 119.4° | 120.5° |
| C16 | C15 | C14 | 117.9° | 119.8° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H13 | 119.8° | 119.9° |
| C15 | C14 | N3 | 119.0° | 120.1° |
| C15 | C14 | C19 | 119.9° | 119.7° |
| N3 | C12 | N1 | 117.5° | 119.2° |
| C12 | N3 | C14 | 128.3° | 120.0° |
| C12 | N3 | H12 | 115.8° | 120.0° |
| C12 | N1 | C11 | 116.9° | 120.8° |
| N3 | C14 | C19 | 121.0° | 120.1° |
| C14 | N3 | H12 | 115.9° | 120.0° |
| N1 | C11 | H10 | 119.5° | 120.4° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | O2 | 120.2° | 120.0° |
| C5 | C6 | H1 | 119.9° | 120.1° |
| C9 | C3 | C4 | 120.2° | 119.9° |
| C3 | C9 | H8 | 110.1° | 109.5° |
| C3 | C9 | H9 | 110.1° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | CL2 | 119.3° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.2° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 119.5° | 119.9° |
| C14 | C19 | C18 | 122.2° | 120.0° |
| C14 | C19 | F1 | 118.7° | 120.0° |
| C4 | C5 | O2 | 119.5° | 120.0° |
| C5 | C4 | CL2 | 120.2° | 120.0° |
| C5 | O2 | C8 | 117.2° | 117.0° |
| O2 | C8 | H5 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| C17 | C18 | C19 | 118.7° | 120.2° |
| C18 | C17 | H14 | 119.5° | 119.9° |
| C17 | C18 | H15 | 120.7° | 119.9° |
| C18 | C19 | F1 | 119.2° | 120.0° |
| C19 | C18 | H15 | 120.7° | 119.9° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H17 | 120.6° | 120.0° |
| C22 | C21 | C20 | H18 | 120.6° | 120.0° |
| C22 | C21 | C20 | O4 | 117.1° | 0.0° |
| C22 | C21 | C20 | N4 | 62.6° | 180.0° |
| C22 | C21 | H17 | H18 | 118.2° | 120.0° |
| C21 | C22 | H19 | H20 | 120.0° | 120.0° |
| C21 | C22 | H19 | H21 | 120.0° | 120.0° |
| C21 | C22 | H20 | H21 | 120.0° | 120.0° |
| C21 | C20 | O4 | N4 | 179.7° | 180.0° |
| C21 | C20 | N4 | C15 | 178.6° | 175.1° |
| C21 | C20 | N4 | H16 | 1.4° | 4.9° |
| C20 | C21 | H17 | H18 | 118.2° | 120.0° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | H20 | 60.0° | 60.0° |
| C20 | C21 | C22 | H21 | 60.0° | 60.0° |
| O4 | C20 | N4 | C15 | 1.1° | 4.9° |
| O4 | C20 | N4 | H16 | 178.9° | 175.1° |
| O4 | C20 | C21 | H17 | 3.5° | 120.0° |
| O4 | C20 | C21 | H18 | 122.3° | 120.0° |
| C20 | N4 | C15 | H16 | 180.0° | 180.0° |
| C20 | N4 | C15 | C16 | 42.6° | 34.0° |
| C20 | N4 | C15 | C14 | 141.5° | 146.1° |
| N4 | C20 | C21 | H17 | 176.8° | 60.0° |
| N4 | C20 | C21 | H18 | 58.0° | 60.0° |
| CL1 | C2 | C1 | O1 | 1.0° | 0.2° |
| CL1 | C2 | C1 | C3 | 179.9° | 180.0° |
| CL1 | C2 | C1 | C6 | 179.4° | 180.0° |
| CL1 | C2 | C3 | C9 | 1.1° | 0.1° |
| CL1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C7 | O1 | C1 | C2 | 176.4° | 180.0° |
| C7 | O1 | C1 | C6 | 3.2° | 0.2° |
| O1 | C7 | H2 | H3 | 120.0° | 120.0° |
| O1 | C7 | H2 | H4 | 120.0° | 120.0° |
| O1 | C7 | H3 | H4 | 120.0° | 120.0° |
| N4 | C15 | C16 | C14 | 175.9° | 179.9° |
| N4 | C15 | C14 | N3 | 3.8° | 0.0° |
| N4 | C15 | C16 | C17 | 177.2° | 180.0° |
| N4 | C15 | C14 | C19 | 177.0° | 179.7° |
| N4 | C15 | C16 | H13 | 2.8° | 0.1° |
| O1 | C1 | C2 | C6 | 179.6° | 179.8° |
| O1 | C1 | C2 | C3 | 179.1° | 179.8° |
| O1 | C1 | C6 | C5 | 179.2° | 179.8° |
| O1 | C1 | C6 | H1 | 0.8° | 0.3° |
| C1 | O1 | C7 | H2 | 180.0° | 180.0° |
| C1 | O1 | C7 | H3 | 60.0° | 60.1° |
| C1 | O1 | C7 | H4 | 60.0° | 59.9° |
| N2 | C13 | C10 | H11 | 180.0° | 179.4° |
| N2 | C13 | C10 | O3 | 178.3° | 179.7° |
| N2 | C13 | C10 | C11 | 0.3° | 0.6° |
| C13 | N2 | C12 | N3 | 178.6° | 179.7° |
| C13 | N2 | C12 | N1 | 0.3° | 0.2° |
| C10 | C13 | N2 | C12 | 0.1° | 0.6° |
| C13 | C10 | O3 | C11 | 178.5° | 179.7° |
| C13 | C10 | O3 | C9 | 156.8° | 0.3° |
| C13 | C10 | C11 | N1 | 0.2° | 0.3° |
| C13 | C10 | C11 | H10 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | C9 | 178.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | H1 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | O2 | 179.7° | 180.0° |
| C2 | C3 | C9 | O3 | 101.8° | 90.0° |
| C2 | C3 | C9 | C4 | 178.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | CL2 | 179.9° | 180.0° |
| C2 | C3 | C9 | H8 | 17.8° | 150.0° |
| C2 | C3 | C9 | H9 | 138.5° | 29.9° |
| N2 | C12 | N3 | N1 | 178.4° | 180.0° |
| N2 | C12 | N3 | C14 | 179.1° | 5.7° |
| N2 | C12 | N1 | C11 | 0.4° | 0.1° |
| C12 | N2 | C13 | H11 | 179.9° | 180.0° |
| N2 | C12 | N3 | H12 | 0.9° | 174.3° |
| O3 | C10 | C11 | N1 | 178.3° | 180.0° |
| C10 | O3 | C9 | C3 | 158.1° | 180.0° |
| C10 | O3 | C9 | H8 | 82.2° | 60.0° |
| C10 | O3 | C9 | H9 | 38.5° | 60.0° |
| O3 | C10 | C11 | H10 | 1.7° | 0.0° |
| O3 | C10 | C13 | H11 | 1.7° | 0.3° |
| C9 | O3 | C10 | C11 | 24.8° | 180.0° |
| O3 | C9 | C3 | H8 | 119.6° | 120.0° |
| O3 | C9 | C3 | H9 | 119.6° | 120.0° |
| O3 | C9 | C3 | C4 | 76.4° | 90.1° |
| O3 | C9 | H8 | H9 | 121.1° | 120.0° |
| C10 | C11 | N1 | C12 | 0.2° | 0.0° |
| C10 | C11 | N1 | H10 | 180.0° | 180.0° |
| C11 | C10 | C13 | H11 | 179.7° | 180.0° |
| C16 | C15 | C14 | N3 | 180.0° | 179.9° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.8° | 0.2° |
| C15 | C16 | C17 | C18 | 1.3° | 0.0° |
| C15 | C16 | C17 | H14 | 178.8° | 179.9° |
| C16 | C15 | N4 | H16 | 137.4° | 146.1° |
| C15 | C14 | N3 | C12 | 121.6° | 121.9° |
| C15 | C14 | N3 | C19 | 179.2° | 179.7° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.5° |
| C15 | C14 | C19 | F1 | 179.5° | 179.8° |
| C15 | C14 | N3 | H12 | 58.4° | 58.1° |
| C14 | C15 | C16 | H13 | 178.7° | 180.0° |
| C14 | C15 | N4 | H16 | 38.5° | 33.9° |
| C12 | N3 | C14 | H12 | 180.0° | 180.0° |
| N3 | C12 | N1 | C11 | 178.7° | 180.0° |
| C12 | N3 | C14 | C19 | 57.6° | 57.8° |
| N1 | C12 | N3 | C14 | 0.7° | 174.3° |
| C12 | N1 | C11 | H10 | 179.8° | 179.9° |
| N1 | C12 | N3 | H12 | 179.3° | 5.7° |
| N3 | C14 | C19 | C18 | 179.4° | 179.7° |
| N3 | C14 | C19 | F1 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | O2 | 180.0° | 180.0° |
| C6 | C5 | C4 | CL2 | 180.0° | 180.0° |
| C6 | C5 | O2 | C8 | 50.1° | 0.0° |
| C9 | C3 | C4 | C5 | 178.6° | 179.9° |
| C9 | C3 | C4 | CL2 | 1.6° | 0.1° |
| C3 | C9 | H8 | H9 | 121.1° | 120.0° |
| C3 | C4 | C5 | CL2 | 179.8° | 180.0° |
| C3 | C4 | C5 | O2 | 179.7° | 180.0° |
| C4 | C3 | C9 | H8 | 164.0° | 29.9° |
| C4 | C3 | C9 | H9 | 43.2° | 150.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.7° | 0.3° |
| C16 | C17 | C18 | H15 | 179.3° | 180.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.6° |
| C14 | C19 | C18 | F1 | 179.8° | 179.7° |
| C19 | C14 | N3 | H12 | 122.4° | 122.2° |
| C14 | C19 | C18 | H15 | 179.8° | 179.7° |
| C4 | C5 | O2 | C8 | 129.9° | 180.0° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| O2 | C5 | C4 | CL2 | 0.0° | 0.0° |
| O2 | C5 | C6 | H1 | 0.3° | 0.0° |
| C5 | O2 | C8 | H5 | 180.0° | 180.0° |
| C5 | O2 | C8 | H6 | 60.0° | 59.9° |
| C5 | O2 | C8 | H7 | 60.0° | 60.1° |
| O2 | C8 | H5 | H6 | 120.0° | 120.1° |
| O2 | C8 | H5 | H7 | 120.0° | 120.0° |
| O2 | C8 | H6 | H7 | 120.0° | 120.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.7° |
| C17 | C18 | C19 | F1 | 179.6° | 179.7° |
| C18 | C17 | C16 | H13 | 178.7° | 179.9° |
| C19 | C18 | C17 | H14 | 179.3° | 179.8° |
| F1 | C19 | C18 | H15 | 0.4° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H5 | C8 | H6 | H7 | 120.0° | 119.9° |
| H13 | C16 | C17 | H14 | 1.2° | 0.0° |
| H14 | C17 | C18 | H15 | 0.7° | 0.1° |
| H17 | C21 | C22 | H19 | 59.5° | 59.9° |
| H17 | C21 | C22 | H20 | 60.6° | 180.0° |
| H17 | C21 | C22 | H21 | 179.4° | 60.0° |
| H18 | C21 | C22 | H19 | 59.4° | 60.0° |
| H18 | C21 | C22 | H20 | 179.4° | 60.1° |
| H18 | C21 | C22 | H21 | 60.6° | 179.9° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
