O5L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C22 | sing | 1.40Å | 1.33Å | |
| F1 | C22 | sing | 1.40Å | 1.33Å | |
| F2 | C22 | sing | 1.40Å | 1.33Å | |
| C22 | C6 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C19 | sing | 1.40Å | 1.37Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.78Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.79Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C15 | doub | 1.22Å | 1.24Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C12 | sing | 1.48Å | 1.50Å | |
| C15 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | N1 | sing | 1.42Å | 1.39Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C2 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C22 | F1 | 105.6° | 109.5° |
| F3 | C22 | F2 | 105.5° | 109.5° |
| F3 | C22 | C6 | 112.8° | 109.4° |
| F1 | C22 | F2 | 105.9° | 109.5° |
| F1 | C22 | C6 | 113.0° | 109.5° |
| F2 | C22 | C6 | 113.4° | 109.5° |
| C22 | C6 | C5 | 119.5° | 120.0° |
| C22 | C6 | C7 | 122.3° | 120.1° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H13 | 119.9° | 120.0° |
| C17 | C18 | H14 | 119.6° | 120.0° |
| C18 | C19 | N3 | 120.8° | 120.0° |
| C18 | C19 | C20 | 118.6° | 120.0° |
| C19 | C18 | H14 | 119.6° | 120.0° |
| C17 | C16 | S1 | 120.5° | 120.0° |
| C17 | C16 | C21 | 119.4° | 120.0° |
| C16 | C17 | H13 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.2° | 119.9° |
| C6 | C5 | C4 | 122.2° | 120.1° |
| C6 | C5 | H4 | 118.9° | 120.0° |
| C6 | C7 | S1 | 121.8° | 120.1° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | C9 | 118.6° | 120.1° |
| C4 | C5 | H4 | 118.9° | 119.9° |
| N3 | C19 | C20 | 120.6° | 120.0° |
| C19 | N3 | H17 | 109.5° | 120.0° |
| C19 | N3 | H18 | 109.5° | 120.0° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C19 | C20 | H15 | 119.7° | 120.0° |
| S1 | C16 | C21 | 120.1° | 120.0° |
| C16 | S1 | C7 | 103.3° | 103.0° |
| C16 | C21 | C20 | 120.3° | 120.0° |
| C16 | C21 | H16 | 119.8° | 120.0° |
| S1 | C7 | C8 | 118.4° | 120.1° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C7 | C8 | H5 | 119.7° | 120.1° |
| C3 | C4 | C9 | 121.1° | 119.9° |
| C4 | C3 | O2 | 109.9° | 109.5° |
| C4 | C3 | H2 | 109.4° | 109.5° |
| C4 | C3 | H3 | 109.4° | 109.4° |
| C4 | C9 | C8 | 120.8° | 120.1° |
| C4 | C9 | H6 | 119.6° | 120.0° |
| O3 | C15 | C12 | 118.5° | 120.0° |
| O3 | C15 | N2 | 122.5° | 120.1° |
| C3 | O2 | N1 | 109.6° | 114.0° |
| O2 | C3 | H2 | 109.4° | 109.5° |
| O2 | C3 | H3 | 109.4° | 109.5° |
| C21 | C20 | H15 | 119.6° | 120.0° |
| C20 | C21 | H16 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C13 | C14 | C2 | 120.2° | 120.0° |
| C14 | C13 | H9 | 119.6° | 120.0° |
| C13 | C14 | H10 | 119.9° | 119.9° |
| C13 | C12 | C15 | 114.2° | 120.0° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C12 | C13 | H9 | 119.6° | 120.0° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C8 | C9 | H6 | 119.6° | 120.0° |
| C12 | C15 | N2 | 119.0° | 119.9° |
| C15 | C12 | C11 | 126.6° | 120.0° |
| C15 | N2 | H11 | 120.0° | 120.1° |
| C15 | N2 | H12 | 120.0° | 119.9° |
| C14 | C2 | C1 | 116.1° | 120.0° |
| C14 | C2 | C10 | 119.7° | 120.0° |
| C2 | C14 | H10 | 119.9° | 120.1° |
| O2 | N1 | C1 | 121.6° | 120.0° |
| O2 | N1 | H1 | 119.2° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| N1 | C1 | C2 | 114.3° | 120.0° |
| N1 | C1 | O1 | 126.0° | 119.9° |
| C1 | N1 | H1 | 119.2° | 120.0° |
| C1 | C2 | C10 | 124.2° | 120.0° |
| C2 | C1 | O1 | 119.2° | 120.1° |
| C2 | C10 | C11 | 119.8° | 120.0° |
| C2 | C10 | H7 | 120.1° | 120.0° |
| C11 | C10 | H7 | 120.1° | 120.0° |
| C10 | C11 | H8 | 119.8° | 120.0° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H11 | N2 | H12 | 120.0° | 120.0° |
| H17 | N3 | H18 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C22 | F1 | F2 | 111.6° | 120.0° |
| F3 | C22 | F1 | C6 | 123.7° | 120.0° |
| F3 | C22 | F2 | C6 | 123.9° | 120.0° |
| F3 | C22 | C6 | C5 | 22.7° | 120.0° |
| F3 | C22 | C6 | C7 | 157.7° | 60.0° |
| F1 | C22 | F2 | C6 | 124.4° | 120.0° |
| F1 | C22 | C6 | C5 | 96.9° | 0.0° |
| F1 | C22 | C6 | C7 | 82.7° | 180.0° |
| F2 | C22 | C6 | C5 | 142.5° | 120.0° |
| F2 | C22 | C6 | C7 | 37.8° | 60.0° |
| C22 | C6 | C5 | C7 | 179.6° | 179.9° |
| C22 | C6 | C5 | C4 | 179.7° | 180.0° |
| C22 | C6 | C7 | S1 | 0.0° | 0.0° |
| C22 | C6 | C7 | C8 | 179.8° | 180.0° |
| C22 | C6 | C5 | H4 | 0.4° | 0.1° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | N3 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | S1 | 179.2° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.2° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | N3 | C20 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| C18 | C19 | C20 | H15 | 179.9° | 179.9° |
| C18 | C19 | N3 | H17 | 180.0° | 0.1° |
| C18 | C19 | N3 | H18 | 60.0° | 180.0° |
| C17 | C16 | S1 | C21 | 179.4° | 179.8° |
| C17 | C16 | S1 | C7 | 115.1° | 95.1° |
| C17 | C16 | C21 | C20 | 0.3° | 0.5° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C17 | C16 | C21 | H16 | 179.7° | 179.8° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | S1 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | S1 | C16 | 80.7° | 174.5° |
| C6 | C7 | S1 | C8 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | C9 | 180.0° | 179.7° |
| C5 | C4 | C3 | O2 | 161.1° | 89.7° |
| C5 | C4 | C9 | C8 | 0.1° | 0.6° |
| C5 | C4 | C3 | H2 | 78.8° | 150.3° |
| C5 | C4 | C3 | H3 | 41.0° | 30.3° |
| C5 | C4 | C9 | H6 | 179.9° | 179.7° |
| N3 | C19 | C20 | C21 | 179.6° | 179.7° |
| N3 | C19 | C18 | H14 | 0.3° | 0.0° |
| N3 | C19 | C20 | H15 | 0.4° | 0.1° |
| C19 | N3 | H17 | H18 | 120.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.2° | 0.6° |
| C19 | C20 | C21 | H15 | 180.0° | 179.7° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | H16 | 179.8° | 179.7° |
| C20 | C19 | N3 | H17 | 0.3° | 179.9° |
| C20 | C19 | N3 | H18 | 120.3° | 0.0° |
| C16 | S1 | C7 | C8 | 99.0° | 5.5° |
| S1 | C16 | C21 | C20 | 179.1° | 179.6° |
| S1 | C16 | C17 | H13 | 0.8° | 0.1° |
| S1 | C16 | C21 | H16 | 0.9° | 0.1° |
| C21 | C16 | S1 | C7 | 64.3° | 85.1° |
| C16 | C21 | C20 | H16 | 180.0° | 179.7° |
| C21 | C16 | C17 | H13 | 179.8° | 179.7° |
| C16 | C21 | C20 | H15 | 179.8° | 179.7° |
| S1 | C7 | C8 | C9 | 179.6° | 179.8° |
| S1 | C7 | C8 | H5 | 0.4° | 0.1° |
| C7 | C8 | C9 | C4 | 0.0° | 0.6° |
| C7 | C8 | C9 | H5 | 180.0° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 179.7° |
| C4 | C3 | O2 | H2 | 120.1° | 120.0° |
| C4 | C3 | O2 | H3 | 120.1° | 119.9° |
| C3 | C4 | C9 | C8 | 179.8° | 179.7° |
| C4 | C3 | O2 | N1 | 145.0° | 180.0° |
| C4 | C3 | H2 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C3 | C4 | C9 | H6 | 0.1° | 0.0° |
| C9 | C4 | C3 | O2 | 18.9° | 90.0° |
| C4 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C4 | C3 | H2 | 101.2° | 30.0° |
| C9 | C4 | C3 | H3 | 139.0° | 150.0° |
| C9 | C4 | C5 | H4 | 179.9° | 179.7° |
| C4 | C9 | C8 | H5 | 180.0° | 179.7° |
| O3 | C15 | C12 | C13 | 35.9° | 180.0° |
| O3 | C15 | C12 | N2 | 177.1° | 179.9° |
| O3 | C15 | C12 | C11 | 142.3° | 0.0° |
| O3 | C15 | N2 | H11 | 0.0° | 180.0° |
| O3 | C15 | N2 | H12 | 180.0° | 0.1° |
| C3 | O2 | N1 | C1 | 86.8° | 180.0° |
| C3 | O2 | N1 | H1 | 93.2° | 0.1° |
| O2 | C3 | H2 | H3 | 119.8° | 120.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.5° |
| C14 | C13 | C12 | C15 | 178.4° | 179.8° |
| C13 | C14 | C2 | H10 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C2 | C1 | 177.0° | 179.8° |
| C13 | C14 | C2 | C10 | 0.4° | 0.5° |
| C13 | C12 | C15 | C11 | 178.2° | 180.0° |
| C13 | C12 | C15 | N2 | 141.2° | 0.1° |
| C12 | C13 | C14 | C2 | 0.1° | 0.5° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H8 | 179.2° | 179.9° |
| C12 | C13 | C14 | H10 | 179.9° | 180.0° |
| C15 | C12 | C11 | C10 | 179.0° | 180.0° |
| C15 | C12 | C11 | H8 | 1.1° | 0.0° |
| C15 | C12 | C13 | H9 | 1.6° | 0.3° |
| C12 | C15 | N2 | H11 | 177.0° | 0.1° |
| C12 | C15 | N2 | H12 | 3.0° | 180.0° |
| N2 | C15 | C12 | C11 | 40.6° | 180.0° |
| C15 | N2 | H11 | H12 | 180.0° | 179.9° |
| C14 | C2 | C1 | N1 | 0.6° | 0.6° |
| C14 | C2 | C1 | C10 | 176.5° | 179.7° |
| C14 | C2 | C1 | O1 | 172.2° | 179.8° |
| C14 | C2 | C10 | C11 | 1.1° | 0.3° |
| C14 | C2 | C10 | H7 | 178.9° | 179.7° |
| C2 | C14 | C13 | H9 | 179.8° | 180.0° |
| O2 | N1 | C1 | H1 | 180.0° | 179.9° |
| O2 | N1 | C1 | C2 | 151.3° | 179.8° |
| O2 | N1 | C1 | O1 | 36.5° | 0.1° |
| N1 | O2 | C3 | H2 | 24.9° | 60.0° |
| N1 | O2 | C3 | H3 | 95.0° | 60.1° |
| C12 | C11 | C10 | C2 | 1.3° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 178.7° | 180.0° |
| C11 | C12 | C13 | H9 | 179.9° | 179.8° |
| N1 | C1 | C2 | O1 | 172.8° | 179.7° |
| N1 | C1 | C2 | C10 | 177.1° | 179.7° |
| C1 | C2 | C10 | C11 | 177.5° | 180.0° |
| C2 | C1 | N1 | H1 | 28.7° | 0.3° |
| C1 | C2 | C10 | H7 | 2.6° | 0.0° |
| C1 | C2 | C14 | H10 | 2.9° | 0.3° |
| C10 | C2 | C1 | O1 | 4.3° | 0.0° |
| C2 | C10 | C11 | H7 | 180.0° | 180.0° |
| C2 | C10 | C11 | H8 | 178.7° | 179.9° |
| C10 | C2 | C14 | H10 | 179.6° | 180.0° |
| O1 | C1 | N1 | H1 | 143.5° | 180.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.0° |
| H7 | C10 | C11 | H8 | 1.3° | 0.1° |
| H9 | C13 | C14 | H10 | 0.1° | 0.5° |
| H13 | C17 | C18 | H14 | 0.1° | 0.1° |
| H15 | C20 | C21 | H16 | 0.2° | 0.0° |
