A1ITY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| O7 | C6 | sing | 1.43Å | 1.43Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| O13 | S12 | doub | 1.42Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C21 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.72Å | |
| S12 | O15 | doub | 1.42Å | 1.32Å | |
| S12 | O14 | sing | 1.52Å | 1.43Å | |
| C5 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.42Å | |
| C23 | O24 | sing | 1.36Å | 1.37Å | |
| C23 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| O14 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.7° | 121.0° |
| C19 | C20 | C21 | 121.0° | 119.7° |
| C20 | C19 | H11 | 119.7° | 119.5° |
| C19 | C20 | H12 | 119.5° | 120.2° |
| C19 | C18 | C17 | 120.6° | 121.0° |
| C19 | C18 | H10 | 119.7° | 119.5° |
| C18 | C19 | H11 | 119.7° | 119.5° |
| C20 | C21 | C8 | 122.8° | 121.3° |
| C20 | C21 | C16 | 118.4° | 119.4° |
| C21 | C20 | H12 | 119.5° | 120.1° |
| C6 | O7 | C8 | 117.0° | 117.0° |
| O7 | C6 | C5 | 109.0° | 109.5° |
| O7 | C6 | H5 | 109.6° | 109.5° |
| O7 | C6 | H6 | 109.6° | 109.4° |
| O7 | C8 | C21 | 114.6° | 120.2° |
| O7 | C8 | C9 | 124.2° | 120.2° |
| O13 | S12 | C11 | 106.3° | 106.4° |
| O13 | S12 | O15 | 111.0° | 123.2° |
| O13 | S12 | O14 | 114.9° | 106.4° |
| C6 | C5 | C22 | 120.3° | 120.0° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C5 | C6 | H5 | 109.6° | 109.5° |
| C5 | C6 | H6 | 109.6° | 109.5° |
| C18 | C17 | C16 | 121.0° | 119.6° |
| C18 | C17 | H9 | 119.5° | 120.2° |
| C17 | C18 | H10 | 119.7° | 119.5° |
| C8 | C21 | C16 | 118.7° | 119.3° |
| C21 | C8 | C9 | 121.2° | 119.5° |
| C21 | C16 | C17 | 118.3° | 119.4° |
| C21 | C16 | C11 | 117.9° | 119.4° |
| C8 | C9 | C10 | 120.0° | 121.0° |
| C8 | C9 | H7 | 120.0° | 119.6° |
| C17 | C16 | C11 | 123.8° | 121.3° |
| C16 | C17 | H9 | 119.5° | 120.2° |
| C16 | C11 | C10 | 121.0° | 119.8° |
| C16 | C11 | S12 | 121.6° | 120.1° |
| C9 | C10 | C11 | 121.1° | 121.0° |
| C10 | C9 | H7 | 120.0° | 119.5° |
| C9 | C10 | H8 | 119.4° | 119.5° |
| C10 | C11 | S12 | 117.4° | 120.1° |
| C11 | C10 | H8 | 119.5° | 119.5° |
| C11 | S12 | O15 | 106.2° | 106.4° |
| C11 | S12 | O14 | 106.0° | 107.2° |
| O15 | S12 | O14 | 111.8° | 106.4° |
| S12 | O14 | H18 | 109.5° | 114.0° |
| C22 | C5 | C4 | 119.3° | 120.1° |
| C5 | C22 | C23 | 120.0° | 120.1° |
| C5 | C22 | H13 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C22 | C23 | O24 | 119.0° | 120.0° |
| C22 | C23 | C26 | 121.2° | 120.0° |
| C23 | C22 | H13 | 120.0° | 120.0° |
| C4 | C3 | C26 | 121.2° | 120.0° |
| C4 | C3 | O2 | 119.5° | 120.0° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C25 | O24 | C23 | 117.5° | 117.0° |
| O24 | C25 | H14 | 109.5° | 109.5° |
| O24 | C25 | H15 | 109.5° | 109.4° |
| O24 | C25 | H16 | 109.5° | 109.5° |
| O24 | C23 | C26 | 119.8° | 120.0° |
| C23 | C26 | C3 | 118.4° | 119.8° |
| C23 | C26 | H17 | 120.8° | 120.1° |
| C26 | C3 | O2 | 119.2° | 120.0° |
| C3 | C26 | H17 | 120.8° | 120.1° |
| C3 | O2 | C1 | 117.5° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H11 | 180.0° | 179.7° |
| C19 | C20 | C21 | H12 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | C8 | 179.6° | 179.8° |
| C19 | C20 | C21 | C16 | 0.1° | 0.6° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H9 | 179.9° | 180.0° |
| C18 | C19 | C20 | H12 | 179.9° | 180.0° |
| C20 | C21 | C8 | O7 | 1.3° | 0.5° |
| C20 | C21 | C8 | C16 | 179.5° | 179.2° |
| C20 | C21 | C8 | C9 | 179.3° | 179.7° |
| C20 | C21 | C16 | C17 | 0.1° | 0.6° |
| C20 | C21 | C16 | C11 | 179.3° | 179.7° |
| C21 | C20 | C19 | H11 | 179.9° | 180.0° |
| O7 | C6 | C5 | H5 | 119.9° | 120.0° |
| O7 | C6 | C5 | H6 | 120.0° | 120.0° |
| C6 | O7 | C8 | C21 | 179.8° | 179.8° |
| C6 | O7 | C8 | C9 | 0.8° | 0.0° |
| O7 | C6 | C5 | C22 | 159.3° | 90.0° |
| O7 | C6 | C5 | C4 | 22.0° | 90.0° |
| O7 | C6 | H5 | H6 | 120.2° | 120.0° |
| C8 | O7 | C6 | C5 | 86.3° | 180.0° |
| O7 | C8 | C21 | C9 | 179.4° | 179.8° |
| O7 | C8 | C21 | C16 | 179.3° | 179.7° |
| O7 | C8 | C9 | C10 | 179.2° | 179.9° |
| C8 | O7 | C6 | H5 | 33.6° | 60.0° |
| C8 | O7 | C6 | H6 | 153.8° | 60.0° |
| O7 | C8 | C9 | H7 | 0.8° | 0.0° |
| O13 | S12 | C11 | C16 | 68.9° | 36.5° |
| O13 | S12 | C11 | C10 | 111.7° | 143.5° |
| O13 | S12 | C11 | O15 | 118.3° | 132.9° |
| O13 | S12 | C11 | O14 | 122.6° | 113.6° |
| O13 | S12 | O15 | O14 | 129.7° | 123.0° |
| O13 | S12 | O14 | H18 | 127.7° | 66.5° |
| C6 | C5 | C22 | C4 | 178.7° | 179.9° |
| C6 | C5 | C22 | C23 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 1.3° | 0.0° |
| C5 | C6 | H5 | H6 | 120.2° | 120.0° |
| C6 | C5 | C22 | H13 | 1.3° | 0.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.3° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C11 | 179.3° | 180.0° |
| C17 | C18 | C19 | H11 | 179.9° | 179.7° |
| C8 | C21 | C16 | C17 | 179.6° | 179.8° |
| C8 | C21 | C16 | C11 | 0.2° | 0.5° |
| C21 | C8 | C9 | C10 | 0.2° | 0.3° |
| C21 | C8 | C9 | H7 | 179.8° | 179.8° |
| C8 | C21 | C20 | H12 | 0.4° | 0.5° |
| C16 | C21 | C8 | C9 | 0.2° | 0.5° |
| C21 | C16 | C17 | C11 | 179.4° | 179.7° |
| C21 | C16 | C11 | C10 | 0.2° | 0.3° |
| C21 | C16 | C11 | S12 | 179.2° | 179.7° |
| C21 | C16 | C17 | H9 | 179.9° | 179.7° |
| C16 | C21 | C20 | H12 | 179.9° | 179.7° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| C17 | C16 | C11 | C10 | 179.6° | 180.0° |
| C17 | C16 | C11 | S12 | 0.2° | 0.0° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| C16 | C11 | C10 | C9 | 0.2° | 0.1° |
| C16 | C11 | C10 | S12 | 179.4° | 180.0° |
| C16 | C11 | S12 | O15 | 172.9° | 96.5° |
| C16 | C11 | S12 | O14 | 53.8° | 150.0° |
| C16 | C11 | C10 | H8 | 179.8° | 180.0° |
| C11 | C16 | C17 | H9 | 0.7° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | S12 | 179.3° | 180.0° |
| C10 | C11 | S12 | O15 | 6.6° | 83.6° |
| C10 | C11 | S12 | O14 | 125.6° | 29.9° |
| C11 | C10 | C9 | H7 | 179.8° | 180.0° |
| C11 | S12 | O15 | O14 | 115.2° | 114.1° |
| S12 | C11 | C10 | H8 | 0.7° | 0.0° |
| C11 | S12 | O14 | H18 | 115.3° | 180.0° |
| O15 | S12 | O14 | H18 | 0.0° | 66.5° |
| C5 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C5 | C4 | C3 | 0.0° | 0.1° |
| C5 | C22 | C23 | O24 | 179.7° | 179.9° |
| C5 | C22 | C23 | C26 | 0.0° | 0.0° |
| C22 | C5 | C4 | H4 | 180.0° | 180.0° |
| C22 | C5 | C6 | H5 | 39.4° | 149.9° |
| C22 | C5 | C6 | H6 | 80.7° | 30.0° |
| C4 | C5 | C22 | C23 | 0.0° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C26 | 0.1° | 0.0° |
| C5 | C4 | C3 | O2 | 178.7° | 179.8° |
| C4 | C5 | C6 | H5 | 141.9° | 30.0° |
| C4 | C5 | C6 | H6 | 98.0° | 150.0° |
| C4 | C5 | C22 | H13 | 179.9° | 179.9° |
| C22 | C23 | O24 | C25 | 1.2° | 180.0° |
| C22 | C23 | O24 | C26 | 179.7° | 180.0° |
| C22 | C23 | C26 | C3 | 0.1° | 0.0° |
| C22 | C23 | C26 | H17 | 179.9° | 179.8° |
| C4 | C3 | C26 | C23 | 0.1° | 0.0° |
| C4 | C3 | C26 | O2 | 178.7° | 179.8° |
| C4 | C3 | O2 | C1 | 179.8° | 179.8° |
| C4 | C3 | C26 | H17 | 179.9° | 179.8° |
| C25 | O24 | C23 | C26 | 178.5° | 0.1° |
| O24 | C25 | H14 | H15 | 120.0° | 119.9° |
| O24 | C25 | H14 | H16 | 120.0° | 120.0° |
| O24 | C25 | H15 | H16 | 120.0° | 120.0° |
| O24 | C23 | C26 | C3 | 179.6° | 180.0° |
| O24 | C23 | C22 | H13 | 0.3° | 0.1° |
| C23 | O24 | C25 | H14 | 180.0° | 59.9° |
| C23 | O24 | C25 | H15 | 60.0° | 60.0° |
| C23 | O24 | C25 | H16 | 60.0° | 179.9° |
| O24 | C23 | C26 | H17 | 0.4° | 0.2° |
| C23 | C26 | C3 | H17 | 180.0° | 179.8° |
| C23 | C26 | C3 | O2 | 178.6° | 179.7° |
| C26 | C23 | C22 | H13 | 180.0° | 180.0° |
| C26 | C3 | O2 | C1 | 1.0° | 0.0° |
| C26 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 180.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 1.3° | 0.3° |
| O2 | C3 | C26 | H17 | 1.4° | 0.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.1° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C9 | C10 | H8 | 0.2° | 0.1° |
| H9 | C17 | C18 | H10 | 0.1° | 0.0° |
| H10 | C18 | C19 | H11 | 0.1° | 0.3° |
| H11 | C19 | C20 | H12 | 0.1° | 0.3° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
