8JL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.36Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.78Å | |
| C1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| F1 | C17 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.40Å | 1.43Å | |
| C17 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.48Å | 1.51Å | |
| C18 | O4 | doub | 1.21Å | 1.26Å | |
| C18 | O5 | sing | 1.35Å | 1.25Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 121.7° | 121.0° |
| C8 | C9 | C10 | 120.0° | 121.0° |
| C9 | C8 | H5 | 119.1° | 119.5° |
| C8 | C9 | H6 | 120.0° | 119.5° |
| C8 | C7 | C5 | 119.5° | 119.7° |
| C8 | C7 | H4 | 120.3° | 120.1° |
| C7 | C8 | H5 | 119.1° | 119.5° |
| C9 | C10 | C6 | 120.2° | 119.6° |
| C10 | C9 | H6 | 120.0° | 119.5° |
| C9 | C10 | H7 | 119.9° | 120.2° |
| C7 | C5 | C6 | 119.0° | 119.4° |
| C7 | C5 | C4 | 123.0° | 121.3° |
| C5 | C7 | H4 | 120.3° | 120.2° |
| C10 | C6 | C5 | 119.6° | 119.3° |
| C10 | C6 | C1 | 121.8° | 121.3° |
| C6 | C10 | H7 | 119.9° | 120.1° |
| C6 | C5 | C4 | 118.0° | 119.3° |
| C5 | C6 | C1 | 118.6° | 119.4° |
| C5 | C4 | O1 | 115.3° | 120.2° |
| C5 | C4 | C3 | 121.4° | 119.5° |
| C6 | C1 | S1 | 122.8° | 120.1° |
| C6 | C1 | C2 | 121.3° | 119.8° |
| C4 | O1 | C11 | 116.1° | 117.0° |
| O1 | C4 | C3 | 123.2° | 120.2° |
| O1 | C11 | H1 | 109.5° | 109.4° |
| O1 | C11 | H2 | 109.5° | 109.5° |
| O1 | C11 | H3 | 109.4° | 109.5° |
| O2 | S1 | C1 | 110.9° | 106.4° |
| O2 | S1 | N1 | 106.4° | 106.4° |
| O2 | S1 | O3 | 116.2° | 123.2° |
| C4 | C3 | C2 | 120.8° | 120.9° |
| C4 | C3 | H10 | 119.6° | 119.6° |
| S1 | C1 | C2 | 115.8° | 120.1° |
| C1 | S1 | N1 | 107.5° | 107.2° |
| C1 | S1 | O3 | 108.1° | 106.4° |
| C1 | C2 | C3 | 119.9° | 121.0° |
| C1 | C2 | H13 | 120.1° | 119.5° |
| N1 | S1 | O3 | 107.3° | 106.4° |
| S1 | N1 | C12 | 123.9° | 120.0° |
| S1 | N1 | H9 | 105.8° | 120.0° |
| F1 | C17 | C12 | 118.4° | 119.9° |
| F1 | C17 | C16 | 119.2° | 119.9° |
| C2 | C3 | H10 | 119.6° | 119.5° |
| C3 | C2 | H13 | 120.1° | 119.5° |
| N1 | C12 | C17 | 117.7° | 120.0° |
| N1 | C12 | C13 | 123.3° | 120.0° |
| C12 | N1 | H9 | 105.8° | 120.0° |
| C12 | C17 | C16 | 122.3° | 120.2° |
| C17 | C12 | C13 | 118.8° | 120.0° |
| C17 | C16 | C15 | 118.4° | 120.2° |
| C17 | C16 | H12 | 120.8° | 119.9° |
| C12 | C13 | C14 | 119.6° | 119.8° |
| C12 | C13 | H8 | 120.2° | 120.1° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C16 | C15 | H11 | 119.4° | 120.0° |
| C15 | C16 | H12 | 120.8° | 119.9° |
| C13 | C14 | C15 | 119.8° | 119.8° |
| C13 | C14 | C18 | 120.0° | 120.1° |
| C14 | C13 | H8 | 120.2° | 120.1° |
| C15 | C14 | C18 | 120.2° | 120.0° |
| C14 | C15 | H11 | 119.5° | 120.0° |
| C14 | C18 | O4 | 118.5° | 120.0° |
| C14 | C18 | O5 | 117.2° | 120.0° |
| O4 | C18 | O5 | 123.8° | 120.0° |
| C18 | O5 | H14 | 109.5° | 116.9° |
| H1 | C11 | H2 | 109.4° | 109.4° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C5 | 2.1° | 0.0° |
| C8 | C9 | C10 | C6 | 0.9° | 0.0° |
| C9 | C8 | C7 | H4 | 177.9° | 180.0° |
| C8 | C9 | C10 | H7 | 179.1° | 179.9° |
| C7 | C8 | C9 | C10 | 2.5° | 0.0° |
| C8 | C7 | C5 | H4 | 180.0° | 180.0° |
| C8 | C7 | C5 | C6 | 0.2° | 0.0° |
| C8 | C7 | C5 | C4 | 178.8° | 180.0° |
| C7 | C8 | C9 | H6 | 177.5° | 180.0° |
| C9 | C10 | C6 | H7 | 180.0° | 179.9° |
| C9 | C10 | C6 | C5 | 0.9° | 0.1° |
| C9 | C10 | C6 | C1 | 179.9° | 179.9° |
| C10 | C9 | C8 | H5 | 177.5° | 180.0° |
| C7 | C5 | C6 | C10 | 1.2° | 0.1° |
| C7 | C5 | C6 | C4 | 179.1° | 179.9° |
| C7 | C5 | C6 | C1 | 179.7° | 179.9° |
| C7 | C5 | C4 | O1 | 2.1° | 0.3° |
| C7 | C5 | C4 | C3 | 178.7° | 180.0° |
| C5 | C7 | C8 | H5 | 177.9° | 180.0° |
| C10 | C6 | C5 | C1 | 179.1° | 180.0° |
| C10 | C6 | C5 | C4 | 179.7° | 180.0° |
| C10 | C6 | C1 | S1 | 1.3° | 0.1° |
| C10 | C6 | C1 | C2 | 178.0° | 179.9° |
| C6 | C10 | C9 | H6 | 179.1° | 180.0° |
| C6 | C5 | C4 | O1 | 178.8° | 179.7° |
| C6 | C5 | C4 | C3 | 2.2° | 0.0° |
| C5 | C6 | C1 | S1 | 177.8° | 179.9° |
| C5 | C6 | C1 | C2 | 1.0° | 0.1° |
| C6 | C5 | C7 | H4 | 179.8° | 180.0° |
| C5 | C6 | C10 | H7 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | O1 | C3 | 176.5° | 179.7° |
| C5 | C4 | O1 | C11 | 160.9° | 179.8° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C4 | C5 | C7 | H4 | 1.2° | 0.1° |
| C5 | C4 | C3 | H10 | 177.8° | 179.9° |
| C6 | C1 | S1 | O2 | 45.1° | 49.7° |
| C6 | C1 | S1 | C2 | 176.9° | 179.8° |
| C6 | C1 | S1 | N1 | 71.0° | 63.9° |
| C6 | C1 | S1 | O3 | 173.5° | 177.4° |
| C6 | C1 | C2 | C3 | 1.1° | 0.1° |
| C1 | C6 | C10 | H7 | 0.1° | 0.0° |
| C6 | C1 | C2 | H13 | 178.9° | 180.0° |
| O1 | C4 | C3 | C2 | 178.5° | 179.7° |
| C4 | O1 | C11 | H1 | 180.0° | 60.1° |
| C4 | O1 | C11 | H2 | 60.0° | 180.0° |
| C4 | O1 | C11 | H3 | 60.0° | 59.9° |
| O1 | C4 | C3 | H10 | 1.5° | 0.2° |
| C11 | O1 | C4 | C3 | 15.7° | 0.1° |
| O1 | C11 | H1 | H2 | 120.0° | 120.0° |
| O1 | C11 | H1 | H3 | 120.0° | 120.0° |
| O1 | C11 | H2 | H3 | 120.0° | 120.0° |
| O2 | S1 | C1 | N1 | 116.0° | 113.5° |
| O2 | S1 | C1 | O3 | 128.4° | 133.0° |
| O2 | S1 | C1 | C2 | 138.0° | 130.2° |
| O2 | S1 | N1 | O3 | 125.0° | 132.9° |
| O2 | S1 | N1 | C12 | 172.2° | 173.6° |
| O2 | S1 | N1 | H9 | 65.8° | 6.4° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H13 | 179.4° | 180.0° |
| C1 | S1 | N1 | O3 | 116.1° | 113.5° |
| S1 | C1 | C2 | C3 | 178.1° | 179.9° |
| C1 | S1 | N1 | C12 | 53.3° | 60.1° |
| C1 | S1 | N1 | H9 | 175.3° | 120.0° |
| S1 | C1 | C2 | H13 | 1.9° | 0.1° |
| C2 | C1 | S1 | N1 | 106.0° | 116.3° |
| C2 | C1 | S1 | O3 | 9.6° | 2.8° |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C1 | C2 | C3 | H10 | 179.5° | 179.9° |
| S1 | N1 | C12 | H9 | 122.0° | 179.9° |
| S1 | N1 | C12 | C17 | 153.9° | 144.5° |
| S1 | N1 | C12 | C13 | 20.5° | 35.5° |
| O3 | S1 | N1 | C12 | 62.8° | 53.5° |
| O3 | S1 | N1 | H9 | 59.2° | 126.5° |
| F1 | C17 | C12 | N1 | 4.5° | 0.0° |
| F1 | C17 | C12 | C16 | 178.6° | 179.7° |
| F1 | C17 | C12 | C13 | 179.2° | 180.0° |
| F1 | C17 | C16 | C15 | 179.4° | 180.0° |
| F1 | C17 | C16 | H12 | 0.6° | 0.0° |
| N1 | C12 | C17 | C13 | 174.7° | 180.0° |
| N1 | C12 | C17 | C16 | 176.9° | 179.7° |
| N1 | C12 | C13 | C14 | 176.0° | 180.0° |
| N1 | C12 | C13 | H8 | 4.1° | 0.1° |
| C12 | C17 | C16 | C15 | 0.8° | 0.3° |
| C17 | C12 | C13 | C14 | 1.6° | 0.0° |
| C17 | C12 | C13 | H8 | 178.4° | 179.9° |
| C17 | C12 | N1 | H9 | 84.1° | 35.6° |
| C12 | C17 | C16 | H12 | 179.2° | 179.7° |
| C16 | C17 | C12 | C13 | 2.2° | 0.3° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.3° | 0.0° |
| C17 | C16 | C15 | H11 | 178.7° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | C18 | 179.4° | 180.0° |
| C13 | C12 | N1 | H9 | 101.5° | 144.4° |
| C16 | C15 | C14 | C13 | 1.9° | 0.3° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | C18 | 177.9° | 180.0° |
| C13 | C14 | C15 | C18 | 179.8° | 179.7° |
| C13 | C14 | C18 | O4 | 15.9° | 0.0° |
| C13 | C14 | C18 | O5 | 156.8° | 180.0° |
| C13 | C14 | C15 | H11 | 178.1° | 179.7° |
| C15 | C14 | C18 | O4 | 164.3° | 179.7° |
| C15 | C14 | C18 | O5 | 23.0° | 0.3° |
| C15 | C14 | C13 | H8 | 179.6° | 179.8° |
| C14 | C15 | C16 | H12 | 178.7° | 180.0° |
| C14 | C18 | O4 | O5 | 172.2° | 180.0° |
| C18 | C14 | C13 | H8 | 0.6° | 0.1° |
| C18 | C14 | C15 | H11 | 2.1° | 0.0° |
| C14 | C18 | O5 | H14 | 172.3° | 180.0° |
| O4 | C18 | O5 | H14 | 0.0° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H5 | 2.1° | 0.0° |
| H5 | C8 | C9 | H6 | 2.5° | 0.0° |
| H6 | C9 | C10 | H7 | 0.9° | 0.0° |
| H10 | C3 | C2 | H13 | 0.5° | 0.1° |
| H11 | C15 | C16 | H12 | 1.3° | 0.0° |
