8JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | doub | 1.71Å | 1.65Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C2 | sing | 1.35Å | 1.41Å | |
| N14 | C15 | sing | 1.40Å | 1.43Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C18 | F19 | sing | 1.35Å | 1.39Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.76Å | |
| N10 | S8 | sing | 1.66Å | 1.61Å | |
| O11 | S8 | doub | 1.42Å | 1.47Å | |
| S8 | O9 | doub | 1.42Å | 1.45Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | N14 | 121.9° | 120.0° |
| S1 | C2 | N3 | 124.1° | 120.0° |
| C17 | C16 | C15 | 121.5° | 119.9° |
| C16 | C17 | C18 | 121.4° | 120.1° |
| C17 | C16 | H1 | 119.2° | 120.0° |
| C16 | C17 | H5 | 119.3° | 119.9° |
| C16 | C15 | N14 | 118.1° | 120.1° |
| C16 | C15 | C21 | 117.6° | 119.9° |
| C15 | C16 | H1 | 119.2° | 120.1° |
| C2 | N14 | C15 | 129.6° | 120.0° |
| N14 | C2 | N3 | 113.9° | 120.0° |
| C2 | N14 | H11 | 115.2° | 120.0° |
| N14 | C15 | C21 | 124.3° | 120.0° |
| C15 | N14 | H11 | 115.2° | 120.0° |
| C2 | N3 | C4 | 127.6° | 120.0° |
| C2 | N3 | H12 | 116.2° | 120.0° |
| C17 | C18 | F19 | 121.4° | 120.0° |
| C17 | C18 | C20 | 116.9° | 120.1° |
| C18 | C17 | H5 | 119.3° | 120.0° |
| C15 | C21 | C20 | 120.0° | 119.9° |
| C15 | C21 | H2 | 119.9° | 120.0° |
| N3 | C4 | C5 | 113.1° | 120.0° |
| N3 | C4 | C13 | 125.6° | 120.1° |
| C4 | N3 | H12 | 116.3° | 119.9° |
| F19 | C18 | C20 | 121.7° | 120.0° |
| C18 | C20 | C21 | 122.5° | 120.1° |
| C18 | C20 | H6 | 118.8° | 120.0° |
| C5 | C4 | C13 | 121.2° | 119.9° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | H3 | 120.9° | 120.1° |
| C4 | C13 | C12 | 120.6° | 119.9° |
| C4 | C13 | H4 | 119.7° | 120.0° |
| C20 | C21 | H2 | 120.0° | 120.1° |
| C21 | C20 | H6 | 118.8° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.1° |
| C6 | C5 | H3 | 120.9° | 120.0° |
| C5 | C6 | H7 | 119.6° | 120.0° |
| C13 | C12 | C7 | 120.2° | 120.1° |
| C12 | C13 | H4 | 119.7° | 120.0° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C6 | C7 | C12 | 119.0° | 120.2° |
| C6 | C7 | S8 | 121.1° | 119.9° |
| C7 | C6 | H7 | 119.6° | 120.0° |
| C12 | C7 | S8 | 119.8° | 119.9° |
| C7 | C12 | H8 | 119.9° | 120.0° |
| C7 | S8 | N10 | 106.3° | 107.2° |
| C7 | S8 | O11 | 105.2° | 106.4° |
| C7 | S8 | O9 | 106.1° | 106.4° |
| N10 | S8 | O11 | 111.0° | 106.4° |
| N10 | S8 | O9 | 109.9° | 106.4° |
| S8 | N10 | H9 | 109.5° | 120.0° |
| S8 | N10 | H10 | 109.4° | 120.0° |
| O11 | S8 | O9 | 117.6° | 123.2° |
| H9 | N10 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N14 | N3 | 177.1° | 180.0° |
| S1 | C2 | N14 | C15 | 155.2° | 4.3° |
| S1 | C2 | N3 | C4 | 11.1° | 5.4° |
| S1 | C2 | N14 | H11 | 24.8° | 175.6° |
| S1 | C2 | N3 | H12 | 168.9° | 174.6° |
| C17 | C16 | C15 | H1 | 180.0° | 179.8° |
| C17 | C16 | C15 | N14 | 178.6° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | C21 | 0.2° | 0.0° |
| C16 | C17 | C18 | F19 | 179.4° | 180.0° |
| C16 | C17 | C18 | C20 | 0.2° | 0.0° |
| C16 | C15 | N14 | C2 | 158.3° | 45.3° |
| C16 | C15 | N14 | C21 | 178.2° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C16 | C15 | C21 | C20 | 1.3° | 0.0° |
| C16 | C15 | C21 | H2 | 178.7° | 180.0° |
| C15 | C16 | C17 | H5 | 179.0° | 180.0° |
| C16 | C15 | N14 | H11 | 21.7° | 134.6° |
| C2 | N14 | C15 | H11 | 180.0° | 179.9° |
| C2 | N14 | C15 | C21 | 23.5° | 134.7° |
| N14 | C2 | N3 | C4 | 171.9° | 174.6° |
| N14 | C2 | N3 | H12 | 8.1° | 5.4° |
| C15 | N14 | C2 | N3 | 27.7° | 175.7° |
| N14 | C15 | C21 | C20 | 177.0° | 180.0° |
| N14 | C15 | C16 | H1 | 1.4° | 0.2° |
| N14 | C15 | C21 | H2 | 3.0° | 0.0° |
| C2 | N3 | C4 | H12 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 149.5° | 42.0° |
| C2 | N3 | C4 | C13 | 33.1° | 138.1° |
| N3 | C2 | N14 | H11 | 152.3° | 4.4° |
| C17 | C18 | F19 | C20 | 179.6° | 180.0° |
| C17 | C18 | C20 | C21 | 1.3° | 0.0° |
| C18 | C17 | C16 | H1 | 179.0° | 179.7° |
| C17 | C18 | C20 | H6 | 178.7° | 180.0° |
| C15 | C21 | C20 | C18 | 2.1° | 0.1° |
| C15 | C21 | C20 | H2 | 180.0° | 180.0° |
| C21 | C15 | C16 | H1 | 179.7° | 179.8° |
| C15 | C21 | C20 | H6 | 177.9° | 180.0° |
| C21 | C15 | N14 | H11 | 156.5° | 45.4° |
| N3 | C4 | C5 | C13 | 177.5° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C13 | C12 | 179.8° | 179.5° |
| N3 | C4 | C5 | H3 | 0.4° | 0.2° |
| N3 | C4 | C13 | H4 | 0.2° | 0.3° |
| F19 | C18 | C20 | C21 | 179.1° | 179.9° |
| F19 | C18 | C17 | H5 | 0.6° | 0.0° |
| F19 | C18 | C20 | H6 | 0.9° | 0.0° |
| C18 | C20 | C21 | H6 | 180.0° | 180.0° |
| C18 | C20 | C21 | H2 | 177.9° | 180.0° |
| C20 | C18 | C17 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C13 | C12 | 3.1° | 0.6° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C13 | H4 | 176.9° | 179.8° |
| C4 | C5 | C6 | H7 | 179.8° | 179.8° |
| C5 | C4 | N3 | H12 | 30.4° | 138.0° |
| C13 | C4 | C5 | C6 | 2.2° | 0.0° |
| C4 | C13 | C12 | H4 | 180.0° | 179.2° |
| C4 | C13 | C12 | C7 | 1.9° | 0.8° |
| C13 | C4 | C5 | H3 | 177.9° | 179.8° |
| C4 | C13 | C12 | H8 | 178.1° | 179.3° |
| C13 | C4 | N3 | H12 | 146.9° | 41.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C12 | 0.9° | 0.0° |
| C5 | C6 | C7 | S8 | 177.5° | 179.9° |
| C13 | C12 | C7 | C6 | 0.1° | 0.5° |
| C13 | C12 | C7 | H8 | 180.0° | 179.9° |
| C13 | C12 | C7 | S8 | 176.6° | 179.5° |
| C6 | C7 | C12 | S8 | 176.6° | 180.0° |
| C6 | C7 | S8 | N10 | 45.1° | 90.0° |
| C6 | C7 | S8 | O11 | 162.9° | 23.5° |
| C6 | C7 | S8 | O9 | 71.8° | 156.5° |
| C7 | C6 | C5 | H3 | 179.9° | 179.9° |
| C6 | C7 | C12 | H8 | 179.9° | 179.5° |
| C12 | C7 | S8 | N10 | 138.4° | 90.1° |
| C12 | C7 | S8 | O11 | 20.6° | 156.5° |
| C12 | C7 | S8 | O9 | 104.7° | 23.5° |
| C7 | C12 | C13 | H4 | 178.1° | 180.0° |
| C12 | C7 | C6 | H7 | 179.1° | 180.0° |
| C7 | S8 | N10 | O11 | 113.8° | 113.5° |
| C7 | S8 | N10 | O9 | 114.4° | 113.5° |
| C7 | S8 | O11 | O9 | 117.8° | 123.0° |
| S8 | C7 | C6 | H7 | 2.6° | 0.0° |
| S8 | C7 | C12 | H8 | 3.4° | 0.4° |
| C7 | S8 | N10 | H9 | 180.0° | 0.0° |
| C7 | S8 | N10 | H10 | 60.0° | 180.0° |
| N10 | S8 | O11 | O9 | 127.7° | 123.0° |
| S8 | N10 | H9 | H10 | 120.0° | 179.9° |
| O11 | S8 | N10 | H9 | 66.2° | 113.5° |
| O11 | S8 | N10 | H10 | 53.8° | 66.6° |
| O9 | S8 | N10 | H9 | 65.6° | 113.5° |
| O9 | S8 | N10 | H10 | 174.4° | 66.4° |
| H1 | C16 | C17 | H5 | 1.0° | 0.2° |
| H2 | C21 | C20 | H6 | 2.1° | 0.0° |
| H3 | C5 | C6 | H7 | 0.1° | 0.0° |
| H4 | C13 | C12 | H8 | 1.9° | 0.1° |
