A19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.72Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| S8 | O9 | doub | 1.42Å | 1.43Å | |
| S8 | O10 | doub | 1.42Å | 1.44Å | |
| S8 | N11 | sing | 1.66Å | 1.64Å | |
| N11 | C12 | sing | 1.39Å | 1.39Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | BR18 | sing | 1.89Å | 1.87Å | |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | O20 | sing | 1.21Å | 1.35Å | |
| C19 | O21 | doub | 1.35Å | 1.19Å | |
| O20 | H20 | sing | 3.45Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 118.6° | 120.0° |
| CL1 | C2 | C7 | 119.4° | 120.0° |
| C3 | C2 | C7 | 122.0° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C7 | C6 | 118.7° | 120.0° |
| C2 | C7 | H7 | 120.7° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | S8 | 120.1° | 120.0° |
| C6 | C5 | S8 | 119.2° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C5 | S8 | O9 | 109.1° | 105.8° |
| C5 | S8 | O10 | 106.9° | 105.7° |
| C5 | S8 | N11 | 105.8° | 107.4° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| O9 | S8 | O10 | 116.6° | 125.4° |
| O9 | S8 | N11 | 108.8° | 105.8° |
| O10 | S8 | N11 | 109.1° | 105.8° |
| S8 | N11 | C12 | 124.4° | 120.0° |
| S8 | N11 | H11 | 104.8° | 120.0° |
| C12 | N11 | H11 | 104.8° | 120.0° |
| N11 | C12 | C13 | 119.5° | 120.2° |
| N11 | C12 | C17 | 121.9° | 120.2° |
| C13 | C12 | C17 | 118.6° | 119.7° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | C17 | C16 | 119.3° | 119.6° |
| C12 | C17 | C19 | 124.2° | 120.2° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.4° |
| C13 | C14 | H14 | 120.2° | 119.8° |
| C15 | C14 | H14 | 120.1° | 119.8° |
| C14 | C15 | C16 | 120.6° | 120.4° |
| C14 | C15 | BR18 | 120.6° | 119.8° |
| C16 | C15 | BR18 | 118.8° | 119.8° |
| C15 | C16 | C17 | 121.1° | 119.8° |
| C15 | C16 | H16 | 119.5° | 120.1° |
| C17 | C16 | H16 | 119.5° | 120.1° |
| C16 | C17 | C19 | 116.6° | 120.2° |
| C17 | C19 | O20 | 115.6° | 120.0° |
| C17 | C19 | O21 | 122.3° | 120.0° |
| O20 | C19 | O21 | 122.1° | 120.0° |
| C19 | O20 | H20 | 109.5° | 61.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.6° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.3° | 180.0° |
| CL1 | C2 | C3 | H3 | 0.7° | 0.0° |
| CL1 | C2 | C7 | C6 | 179.4° | 179.8° |
| CL1 | C2 | C7 | H7 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.2° |
| C3 | C2 | C7 | H7 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C7 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.4° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | S8 | 178.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | S8 | 179.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.5° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C4 | C5 | S8 | O9 | 146.3° | 157.4° |
| C4 | C5 | S8 | O10 | 19.4° | 22.6° |
| C4 | C5 | S8 | N11 | 96.9° | 90.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | S8 | 1.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.5° |
| C5 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | C5 | S8 | O9 | 34.7° | 22.4° |
| C6 | C5 | S8 | O10 | 161.6° | 157.1° |
| C6 | C5 | S8 | N11 | 82.1° | 90.3° |
| S8 | C5 | C6 | C7 | 178.7° | 179.8° |
| S8 | C5 | C6 | H6 | 1.3° | 0.2° |
| C5 | S8 | O9 | O10 | 121.2° | 123.1° |
| C5 | S8 | O9 | N11 | 114.9° | 113.7° |
| C5 | S8 | O10 | N11 | 114.0° | 113.7° |
| C5 | S8 | N11 | C12 | 60.1° | 60.5° |
| C5 | S8 | N11 | H11 | 59.9° | 119.6° |
| H6 | C6 | C7 | H7 | 0.1° | 0.2° |
| O9 | S8 | O10 | N11 | 123.7° | 123.2° |
| O9 | S8 | N11 | C12 | 177.2° | 52.1° |
| O9 | S8 | N11 | H11 | 57.2° | 127.8° |
| O10 | S8 | N11 | C12 | 54.7° | 173.0° |
| O10 | S8 | N11 | H11 | 174.7° | 7.0° |
| S8 | N11 | C12 | H11 | 120.0° | 180.0° |
| S8 | N11 | C12 | C13 | 77.7° | 35.7° |
| S8 | N11 | C12 | C17 | 102.1° | 144.8° |
| N11 | C12 | C13 | C17 | 179.8° | 179.4° |
| N11 | C12 | C13 | C14 | 179.7° | 180.0° |
| N11 | C12 | C13 | H13 | 0.3° | 0.3° |
| N11 | C12 | C17 | C16 | 179.7° | 180.0° |
| N11 | C12 | C17 | C19 | 0.1° | 0.4° |
| H11 | N11 | C12 | C13 | 162.3° | 144.2° |
| H11 | N11 | C12 | C17 | 17.9° | 35.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | C17 | C19 | 180.0° | 179.8° |
| C17 | C12 | C13 | C14 | 0.1° | 0.6° |
| C17 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.3° |
| C12 | C17 | C16 | C19 | 179.9° | 179.6° |
| C12 | C17 | C16 | H16 | 180.0° | 179.7° |
| C12 | C17 | C19 | O20 | 126.8° | 0.4° |
| C12 | C17 | C19 | O21 | 53.2° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | BR18 | 179.7° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| C14 | C15 | C16 | BR18 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| H14 | C14 | C15 | BR18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C19 | 179.8° | 180.0° |
| BR18 | C15 | C16 | C17 | 179.7° | 180.0° |
| BR18 | C15 | C16 | H16 | 0.3° | 0.0° |
| C16 | C17 | C19 | O20 | 53.1° | 180.0° |
| C16 | C17 | C19 | O21 | 126.9° | 0.0° |
| H16 | C16 | C17 | C19 | 0.2° | 0.1° |
| C17 | C19 | O20 | O21 | 180.0° | 180.0° |
| C17 | C19 | O20 | H20 | 180.0° | 29.7° |
| O21 | C19 | O20 | H20 | 0.0° | 150.4° |
