A1JSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | S7 | sing | 1.76Å | 1.76Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | N10 | sing | 1.66Å | 1.64Å | |
| N10 | C11 | sing | 1.39Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.47Å | 1.51Å | |
| C17 | O18 | doub | 1.21Å | 1.25Å | |
| C17 | O19 | sing | 1.35Å | 1.26Å | |
| C3 | F20 | sing | 1.35Å | 1.36Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| O19 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.0° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 121.0° | 120.0° |
| C2 | C3 | C4 | 123.8° | 119.9° |
| C2 | C3 | F20 | 118.3° | 120.0° |
| C3 | C2 | H2 | 121.0° | 120.0° |
| C3 | C4 | C5 | 116.9° | 120.0° |
| C4 | C3 | F20 | 117.9° | 120.1° |
| C3 | C4 | H4 | 121.6° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.0° |
| C4 | C5 | S7 | 118.6° | 120.0° |
| C5 | C4 | H4 | 121.6° | 120.0° |
| C6 | C5 | S7 | 119.8° | 120.0° |
| C5 | C6 | C1 | 119.1° | 120.1° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C5 | S7 | O8 | 107.9° | 106.4° |
| C5 | S7 | O9 | 107.9° | 106.4° |
| C5 | S7 | N10 | 108.1° | 107.2° |
| O8 | S7 | O9 | 119.7° | 123.2° |
| O8 | S7 | N10 | 105.0° | 106.4° |
| O9 | S7 | N10 | 107.7° | 106.4° |
| S7 | N10 | C11 | 127.8° | 120.0° |
| S7 | N10 | H10 | 104.7° | 120.0° |
| N10 | C11 | C12 | 121.9° | 119.9° |
| N10 | C11 | C16 | 118.8° | 119.9° |
| C11 | N10 | H10 | 104.7° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C12 | C11 | C16 | 119.3° | 120.2° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C13 | C14 | C17 | 121.1° | 120.1° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C15 | C14 | C17 | 120.3° | 120.1° |
| C14 | C15 | H15 | 119.6° | 120.1° |
| C15 | C16 | C11 | 120.3° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C14 | C17 | O18 | 117.6° | 120.0° |
| C14 | C17 | O19 | 117.9° | 120.0° |
| O18 | C17 | O19 | 124.5° | 120.0° |
| C17 | O19 | H3 | 109.5° | 117.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C1 | C2 | C3 | F20 | 179.7° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C3 | C4 | F20 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | S7 | 177.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | S7 | 177.7° | 179.8° |
| C4 | C5 | S7 | O8 | 128.0° | 151.3° |
| C4 | C5 | S7 | O9 | 2.7° | 18.4° |
| C4 | C5 | S7 | N10 | 118.9° | 95.2° |
| C5 | C4 | C3 | F20 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C6 | C5 | S7 | O8 | 49.8° | 28.9° |
| C6 | C5 | S7 | O9 | 179.6° | 161.9° |
| C6 | C5 | S7 | N10 | 63.3° | 84.6° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.9° | 179.8° |
| C5 | S7 | O8 | O9 | 123.8° | 122.9° |
| C5 | S7 | O8 | N10 | 115.1° | 114.1° |
| C5 | S7 | O9 | N10 | 116.4° | 114.1° |
| C5 | S7 | N10 | C11 | 53.5° | 61.6° |
| S7 | C5 | C6 | C1 | 177.6° | 179.7° |
| S7 | C5 | C4 | H4 | 2.4° | 0.0° |
| S7 | C5 | C6 | H6 | 2.4° | 0.2° |
| C5 | S7 | N10 | H10 | 176.0° | 118.4° |
| O8 | S7 | O9 | N10 | 119.7° | 123.0° |
| O8 | S7 | N10 | C11 | 168.5° | 175.1° |
| O8 | S7 | N10 | H10 | 69.0° | 4.9° |
| O9 | S7 | N10 | C11 | 62.8° | 51.9° |
| O9 | S7 | N10 | H10 | 59.7° | 128.1° |
| S7 | N10 | C11 | H10 | 122.4° | 180.0° |
| S7 | N10 | C11 | C12 | 24.7° | 133.7° |
| S7 | N10 | C11 | C16 | 153.7° | 46.5° |
| N10 | C11 | C12 | C16 | 178.4° | 179.7° |
| N10 | C11 | C12 | C13 | 178.4° | 179.7° |
| N10 | C11 | C16 | C15 | 178.4° | 179.8° |
| N10 | C11 | C12 | H12 | 1.7° | 0.3° |
| N10 | C11 | C16 | H16 | 1.6° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C12 | C11 | N10 | H10 | 97.7° | 46.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | C17 | 177.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C17 | 177.6° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C17 | O18 | 172.1° | 0.0° |
| C13 | C14 | C17 | O19 | 8.4° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C17 | O18 | 5.5° | 180.0° |
| C15 | C14 | C17 | O19 | 174.1° | 0.1° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C16 | C15 | C14 | C17 | 177.3° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C14 | C17 | O18 | O19 | 179.5° | 180.0° |
| C17 | C14 | C13 | H13 | 2.7° | 0.0° |
| C17 | C14 | C15 | H15 | 2.7° | 0.1° |
| C14 | C17 | O19 | H3 | 179.5° | 180.0° |
| O18 | C17 | O19 | H3 | 0.0° | 0.0° |
| F20 | C3 | C2 | H2 | 0.3° | 0.0° |
| F20 | C3 | C4 | H4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C11 | N10 | H10 | 83.9° | 133.5° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
