A1IAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | sing | 1.36Å | 1.38Å | |
| C22 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.73Å | Aromatic |
| C26 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C10 | C02 | sing | 1.46Å | 1.52Å | |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| S19 | C11 | sing | 1.75Å | 1.74Å | Aromatic |
| C02 | C03 | sing | 1.48Å | 1.52Å | |
| C11 | C12 | sing | 1.47Å | 1.40Å | |
| C03 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | BR1 | sing | 1.89Å | 1.91Å | |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.40Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C24 | 122.2° | 120.0° |
| O23 | C22 | C21 | 117.2° | 120.0° |
| C22 | O23 | H231 | 109.5° | 114.0° |
| C24 | C22 | C21 | 120.6° | 120.0° |
| C22 | C24 | C25 | 120.0° | 120.2° |
| C22 | C24 | H241 | 120.0° | 119.9° |
| C22 | C21 | C20 | 119.1° | 120.4° |
| C22 | C21 | H211 | 120.4° | 119.8° |
| C24 | C25 | C26 | 119.7° | 120.5° |
| C25 | C24 | H241 | 120.0° | 119.9° |
| C24 | C25 | H251 | 120.1° | 119.7° |
| C21 | C20 | C26 | 121.6° | 119.7° |
| C21 | C20 | S19 | 131.1° | 129.7° |
| C20 | C21 | H211 | 120.4° | 119.8° |
| C25 | C26 | C20 | 118.9° | 119.1° |
| C25 | C26 | C10 | 126.4° | 128.7° |
| C26 | C25 | H251 | 120.1° | 119.8° |
| C26 | C20 | S19 | 107.3° | 110.5° |
| C20 | C26 | C10 | 114.7° | 112.2° |
| C20 | S19 | C11 | 96.7° | 92.7° |
| C26 | C10 | C02 | 121.3° | 123.2° |
| C26 | C10 | C11 | 114.9° | 113.7° |
| O01 | C02 | C10 | 120.4° | 120.0° |
| O01 | C02 | C03 | 118.0° | 120.0° |
| C02 | C10 | C11 | 123.7° | 123.1° |
| C10 | C02 | C03 | 121.6° | 120.0° |
| C10 | C11 | S19 | 106.4° | 110.9° |
| C10 | C11 | C12 | 131.8° | 124.6° |
| S19 | C11 | C12 | 121.8° | 124.5° |
| C02 | C03 | C09 | 119.9° | 120.1° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C11 | C12 | C18 | 115.9° | 120.1° |
| C11 | C12 | C13 | 124.0° | 120.1° |
| C09 | C03 | C04 | 120.1° | 119.7° |
| C03 | C09 | C07 | 118.2° | 119.8° |
| C03 | C09 | H091 | 120.9° | 120.1° |
| C03 | C04 | C05 | 120.9° | 119.9° |
| C03 | C04 | H041 | 119.6° | 120.1° |
| C09 | C07 | BR1 | 118.4° | 120.0° |
| C09 | C07 | C06 | 122.2° | 120.1° |
| C07 | C09 | H091 | 120.9° | 120.1° |
| C04 | C05 | C06 | 119.4° | 120.2° |
| C05 | C04 | H041 | 119.6° | 120.0° |
| C04 | C05 | H051 | 120.3° | 119.9° |
| BR1 | C07 | C06 | 119.4° | 119.9° |
| C07 | C06 | C05 | 119.2° | 120.2° |
| C07 | C06 | H061 | 120.4° | 119.8° |
| C18 | C12 | C13 | 120.1° | 119.8° |
| C12 | C18 | C17 | 120.8° | 119.9° |
| C12 | C18 | H181 | 119.6° | 120.1° |
| C12 | C13 | C14 | 119.4° | 119.9° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C06 | C05 | H051 | 120.3° | 119.9° |
| C05 | C06 | H061 | 120.4° | 119.9° |
| C18 | C17 | C15 | 119.2° | 120.1° |
| C18 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | H181 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H131 | 120.3° | 120.1° |
| C13 | C14 | H141 | 119.8° | 119.9° |
| C17 | C15 | C14 | 120.1° | 120.2° |
| C17 | C15 | O16 | 119.3° | 119.9° |
| C15 | C17 | H171 | 120.4° | 119.9° |
| C14 | C15 | O16 | 120.6° | 119.9° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C15 | O16 | H161 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C24 | C21 | 179.4° | 180.0° |
| O23 | C22 | C24 | C25 | 179.3° | 180.0° |
| O23 | C22 | C21 | C20 | 179.7° | 180.0° |
| O23 | C22 | C21 | H211 | 0.3° | 0.0° |
| O23 | C22 | C24 | H241 | 0.7° | 0.1° |
| C22 | C24 | C25 | H241 | 180.0° | 179.9° |
| C24 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C22 | C21 | H211 | 179.7° | 180.0° |
| C22 | C24 | C25 | H251 | 179.3° | 179.9° |
| C24 | C22 | O23 | H231 | 180.0° | 90.0° |
| C21 | C22 | C24 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 0.1° | 0.0° |
| C22 | C21 | C20 | S19 | 179.8° | 179.8° |
| C21 | C22 | C24 | H241 | 179.9° | 180.0° |
| C21 | C22 | O23 | H231 | 0.5° | 90.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C20 | 0.8° | 0.0° |
| C24 | C25 | C26 | C10 | 178.8° | 179.9° |
| C21 | C20 | C26 | C25 | 0.4° | 0.0° |
| C21 | C20 | C26 | S19 | 179.9° | 179.8° |
| C21 | C20 | C26 | C10 | 178.6° | 179.9° |
| C21 | C20 | S19 | C11 | 179.4° | 180.0° |
| C25 | C26 | C20 | C10 | 178.2° | 179.9° |
| C25 | C26 | C20 | S19 | 179.6° | 179.8° |
| C25 | C26 | C10 | C02 | 3.0° | 0.1° |
| C25 | C26 | C10 | C11 | 179.9° | 180.0° |
| C26 | C25 | C24 | H241 | 179.3° | 179.9° |
| C20 | C26 | C10 | C02 | 178.9° | 179.8° |
| C20 | C26 | C10 | C11 | 1.8° | 0.1° |
| C26 | C20 | S19 | C11 | 0.6° | 0.2° |
| C26 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C26 | C25 | H251 | 179.2° | 180.0° |
| S19 | C20 | C26 | C10 | 1.4° | 0.1° |
| C20 | S19 | C11 | C10 | 0.3° | 0.2° |
| C20 | S19 | C11 | C12 | 178.2° | 180.0° |
| S19 | C20 | C21 | H211 | 0.2° | 0.2° |
| C26 | C10 | C02 | O01 | 43.9° | 84.7° |
| C26 | C10 | C02 | C11 | 176.9° | 179.9° |
| C26 | C10 | C11 | S19 | 1.2° | 0.2° |
| C26 | C10 | C02 | C03 | 137.7° | 95.3° |
| C26 | C10 | C11 | C12 | 178.8° | 180.0° |
| C10 | C26 | C25 | H251 | 1.2° | 0.0° |
| O01 | C02 | C10 | C03 | 178.4° | 180.0° |
| O01 | C02 | C10 | C11 | 133.0° | 95.4° |
| O01 | C02 | C03 | C09 | 153.2° | 5.4° |
| O01 | C02 | C03 | C04 | 26.9° | 174.4° |
| C02 | C10 | C11 | S19 | 178.3° | 179.7° |
| C02 | C10 | C11 | C12 | 4.2° | 0.1° |
| C10 | C02 | C03 | C09 | 28.3° | 174.6° |
| C10 | C02 | C03 | C04 | 151.5° | 5.6° |
| C10 | C11 | S19 | C12 | 177.9° | 179.8° |
| C11 | C10 | C02 | C03 | 45.4° | 84.6° |
| C10 | C11 | C12 | C18 | 137.5° | 132.8° |
| C10 | C11 | C12 | C13 | 41.6° | 47.4° |
| S19 | C11 | C12 | C18 | 39.8° | 47.0° |
| S19 | C11 | C12 | C13 | 141.2° | 132.8° |
| C02 | C03 | C09 | C04 | 179.8° | 179.8° |
| C02 | C03 | C09 | C07 | 179.9° | 179.7° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.0° |
| C02 | C03 | C09 | H091 | 0.2° | 0.0° |
| C11 | C12 | C18 | C13 | 179.1° | 179.8° |
| C11 | C12 | C18 | C17 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C13 | H131 | 0.6° | 0.1° |
| C11 | C12 | C18 | H181 | 0.2° | 0.1° |
| C03 | C09 | C07 | H091 | 180.0° | 179.7° |
| C09 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | C09 | C07 | BR1 | 179.9° | 179.7° |
| C03 | C09 | C07 | C06 | 0.2° | 0.6° |
| C09 | C03 | C04 | H041 | 179.9° | 179.7° |
| C04 | C03 | C09 | C07 | 0.3° | 0.6° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C05 | H051 | 179.8° | 179.9° |
| C04 | C03 | C09 | H091 | 179.6° | 179.7° |
| C09 | C07 | BR1 | C06 | 179.7° | 179.7° |
| C09 | C07 | C06 | C05 | 0.2° | 0.3° |
| C09 | C07 | C06 | H061 | 179.8° | 179.8° |
| C04 | C05 | C06 | C07 | 0.4° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 179.9° |
| BR1 | C07 | C06 | C05 | 179.5° | 180.0° |
| BR1 | C07 | C06 | H061 | 0.5° | 0.1° |
| BR1 | C07 | C09 | H091 | 0.1° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | H051 | 179.6° | 180.0° |
| C06 | C07 | C09 | H091 | 179.8° | 179.7° |
| C12 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C18 | C17 | C15 | 1.1° | 0.0° |
| C18 | C12 | C13 | H131 | 179.7° | 179.7° |
| C12 | C18 | C17 | H171 | 178.9° | 180.0° |
| C13 | C12 | C18 | C17 | 1.1° | 0.2° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C13 | C12 | C18 | H181 | 178.9° | 179.7° |
| C06 | C05 | C04 | H041 | 179.8° | 180.0° |
| C18 | C17 | C15 | H171 | 180.0° | 179.9° |
| C18 | C17 | C15 | C14 | 0.3° | 0.3° |
| C18 | C17 | C15 | O16 | 179.1° | 180.0° |
| C13 | C14 | C15 | C17 | 0.5° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | O16 | 179.8° | 180.0° |
| C17 | C15 | C14 | O16 | 179.4° | 179.7° |
| C17 | C15 | C14 | H141 | 179.5° | 179.7° |
| C15 | C17 | C18 | H181 | 178.9° | 180.0° |
| C17 | C15 | O16 | H161 | 180.0° | 90.0° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C15 | C17 | H171 | 179.7° | 179.8° |
| C14 | C15 | O16 | H161 | 0.7° | 90.3° |
| O16 | C15 | C17 | H171 | 0.9° | 0.1° |
| O16 | C15 | C14 | H141 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H241 | C24 | C25 | H251 | 0.7° | 0.0° |
| H171 | C17 | C18 | H181 | 1.1° | 0.1° |
| H041 | C04 | C05 | H051 | 0.2° | 0.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.1° |
