A1IAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.39Å | |
| C13 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.50Å | |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.50Å | |
| C07 | O15 | doub | 1.22Å | 1.22Å | |
| C07 | C06 | sing | 1.46Å | 1.50Å | |
| C16 | C06 | doub | 1.37Å | 1.43Å | Aromatic |
| C16 | S24 | sing | 1.75Å | 1.70Å | Aromatic |
| C06 | C05 | sing | 1.46Å | 1.47Å | Aromatic |
| S24 | C25 | sing | 1.76Å | 1.68Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.42Å | Aromatic |
| C05 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 122.9° | 120.4° |
| C11 | C12 | C13 | 118.5° | 120.1° |
| C12 | C11 | H111 | 118.5° | 119.8° |
| C11 | C12 | H121 | 120.8° | 120.0° |
| C11 | C10 | C09 | 118.2° | 120.3° |
| C11 | C10 | H101 | 120.9° | 119.9° |
| C10 | C11 | H111 | 118.6° | 119.8° |
| C12 | C13 | O14 | 119.5° | 120.1° |
| C12 | C13 | C08 | 119.8° | 119.7° |
| C13 | C12 | H121 | 120.7° | 119.9° |
| O21 | C20 | C19 | 118.8° | 119.9° |
| O21 | C20 | C22 | 118.1° | 119.9° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C10 | C09 | C08 | 120.4° | 119.9° |
| C09 | C10 | H101 | 120.9° | 119.8° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C19 | C20 | C22 | 123.0° | 120.2° |
| C20 | C19 | C18 | 117.6° | 120.1° |
| C20 | C19 | H191 | 121.2° | 119.9° |
| C20 | C22 | C23 | 118.7° | 120.1° |
| C20 | C22 | H221 | 120.6° | 119.9° |
| C19 | C18 | C17 | 119.6° | 119.9° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C18 | C19 | H191 | 121.2° | 120.0° |
| O14 | C13 | C08 | 120.7° | 120.2° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C13 | C08 | C09 | 120.1° | 119.6° |
| C13 | C08 | C07 | 117.9° | 120.2° |
| C09 | C08 | C07 | 122.0° | 120.2° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C22 | C23 | C17 | 118.9° | 119.9° |
| C23 | C22 | H221 | 120.6° | 119.9° |
| C22 | C23 | H231 | 120.5° | 120.0° |
| C08 | C07 | O15 | 121.5° | 120.0° |
| C08 | C07 | C06 | 119.6° | 120.0° |
| C18 | C17 | C23 | 122.0° | 119.8° |
| C18 | C17 | C16 | 123.0° | 120.1° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C23 | C17 | C16 | 115.0° | 120.1° |
| C17 | C23 | H231 | 120.6° | 120.1° |
| C17 | C16 | C06 | 127.9° | 124.6° |
| C17 | C16 | S24 | 120.5° | 124.5° |
| O15 | C07 | C06 | 118.8° | 120.0° |
| C07 | C06 | C16 | 130.6° | 123.1° |
| C07 | C06 | C05 | 120.6° | 123.1° |
| C06 | C16 | S24 | 111.3° | 110.9° |
| C16 | C06 | C05 | 108.8° | 113.7° |
| C16 | S24 | C25 | 95.8° | 92.7° |
| C06 | C05 | C04 | 126.0° | 128.7° |
| C06 | C05 | C25 | 114.0° | 112.2° |
| S24 | C25 | C05 | 109.8° | 110.5° |
| S24 | C25 | C26 | 130.1° | 129.8° |
| C04 | C05 | C25 | 120.0° | 119.1° |
| C05 | C04 | C03 | 119.4° | 120.5° |
| C05 | C04 | H041 | 120.3° | 119.8° |
| C05 | C25 | C26 | 120.0° | 119.7° |
| C04 | C03 | C02 | 119.8° | 120.2° |
| C04 | C03 | H031 | 120.1° | 119.9° |
| C03 | C04 | H041 | 120.3° | 119.7° |
| C25 | C26 | C02 | 119.9° | 120.4° |
| C25 | C26 | H261 | 120.0° | 119.8° |
| C03 | C02 | C26 | 120.9° | 120.1° |
| C03 | C02 | O01 | 117.8° | 120.0° |
| C02 | C03 | H031 | 120.1° | 119.9° |
| C26 | C02 | O01 | 121.3° | 120.0° |
| C02 | C26 | H261 | 120.1° | 119.8° |
| C02 | O01 | H011 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 1.2° | 0.0° |
| C11 | C12 | C13 | O14 | 179.9° | 179.7° |
| C11 | C12 | C13 | C08 | 0.2° | 0.3° |
| C12 | C11 | C10 | H101 | 178.8° | 179.7° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.6° | 0.3° |
| C11 | C10 | C09 | H091 | 179.4° | 179.8° |
| C10 | C11 | C12 | H121 | 179.2° | 180.0° |
| C12 | C13 | O14 | C08 | 179.9° | 179.4° |
| C12 | C13 | C08 | C09 | 0.7° | 0.5° |
| C12 | C13 | C08 | C07 | 179.3° | 179.5° |
| C13 | C12 | C11 | H111 | 179.2° | 180.0° |
| C12 | C13 | O14 | H141 | 177.3° | 90.6° |
| O21 | C20 | C19 | C22 | 177.7° | 179.8° |
| O21 | C20 | C19 | C18 | 177.9° | 180.0° |
| O21 | C20 | C22 | C23 | 179.5° | 179.9° |
| O21 | C20 | C22 | H221 | 0.5° | 0.2° |
| O21 | C20 | C19 | H191 | 2.1° | 0.0° |
| C10 | C09 | C08 | C13 | 0.3° | 0.5° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 178.8° | 179.5° |
| C09 | C10 | C11 | H111 | 178.8° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C22 | C23 | 1.8° | 0.2° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C20 | C22 | H221 | 178.2° | 180.0° |
| C20 | C19 | C18 | H181 | 179.3° | 180.0° |
| C19 | C20 | O21 | H211 | 180.0° | 90.0° |
| C22 | C20 | C19 | C18 | 0.2° | 0.2° |
| C20 | C22 | C23 | H221 | 180.0° | 179.8° |
| C20 | C22 | C23 | C17 | 4.0° | 0.1° |
| C22 | C20 | C19 | H191 | 179.8° | 179.8° |
| C20 | C22 | C23 | H231 | 176.0° | 180.0° |
| C22 | C20 | O21 | H211 | 2.2° | 89.8° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C23 | 3.0° | 0.3° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| O14 | C13 | C08 | C09 | 179.4° | 179.9° |
| O14 | C13 | C08 | C07 | 0.9° | 0.1° |
| O14 | C13 | C12 | H121 | 0.0° | 0.4° |
| C13 | C08 | C09 | C07 | 178.5° | 180.0° |
| C13 | C08 | C07 | O15 | 4.7° | 5.3° |
| C13 | C08 | C07 | C06 | 179.8° | 174.7° |
| C13 | C08 | C09 | H091 | 179.7° | 179.5° |
| C08 | C13 | C12 | H121 | 179.9° | 179.8° |
| C08 | C13 | O14 | H141 | 2.8° | 90.0° |
| C09 | C08 | C07 | O15 | 173.8° | 174.7° |
| C09 | C08 | C07 | C06 | 1.7° | 5.3° |
| C08 | C09 | C10 | H101 | 179.4° | 179.9° |
| C22 | C23 | C17 | C18 | 4.7° | 0.3° |
| C22 | C23 | C17 | H231 | 180.0° | 179.9° |
| C22 | C23 | C17 | C16 | 177.9° | 180.0° |
| C08 | C07 | O15 | C06 | 175.5° | 179.9° |
| C08 | C07 | C06 | C16 | 56.4° | 85.1° |
| C08 | C07 | C06 | C05 | 122.4° | 95.0° |
| C07 | C08 | C09 | H091 | 1.2° | 0.5° |
| C18 | C17 | C23 | C16 | 177.4° | 179.7° |
| C18 | C17 | C16 | C06 | 27.5° | 131.9° |
| C18 | C17 | C16 | S24 | 145.8° | 48.2° |
| C17 | C18 | C19 | H191 | 179.2° | 180.0° |
| C18 | C17 | C23 | H231 | 175.3° | 179.8° |
| C23 | C17 | C16 | C06 | 149.9° | 48.4° |
| C23 | C17 | C16 | S24 | 36.8° | 131.5° |
| C17 | C23 | C22 | H221 | 176.0° | 179.8° |
| C23 | C17 | C18 | H181 | 177.0° | 179.8° |
| C17 | C16 | C06 | C07 | 3.4° | 0.0° |
| C17 | C16 | C06 | S24 | 173.8° | 179.9° |
| C17 | C16 | C06 | C05 | 177.6° | 179.9° |
| C17 | C16 | S24 | C25 | 179.8° | 179.9° |
| C16 | C17 | C18 | H181 | 0.2° | 0.0° |
| C16 | C17 | C23 | H231 | 2.1° | 0.0° |
| O15 | C07 | C06 | C16 | 128.0° | 94.9° |
| O15 | C07 | C06 | C05 | 53.2° | 85.1° |
| C07 | C06 | C16 | C05 | 179.0° | 180.0° |
| C07 | C06 | C16 | S24 | 177.3° | 180.0° |
| C07 | C06 | C05 | C04 | 1.9° | 0.0° |
| C07 | C06 | C05 | C25 | 178.9° | 179.8° |
| C06 | C16 | S24 | C25 | 5.5° | 0.2° |
| C16 | C06 | C05 | C04 | 177.2° | 180.0° |
| C16 | C06 | C05 | C25 | 0.2° | 0.2° |
| S24 | C16 | C06 | C05 | 3.8° | 0.0° |
| C16 | S24 | C25 | C05 | 5.5° | 0.3° |
| C16 | S24 | C25 | C26 | 178.8° | 179.6° |
| C06 | C05 | C25 | S24 | 4.1° | 0.3° |
| C06 | C05 | C04 | C25 | 176.8° | 179.8° |
| C06 | C05 | C04 | C03 | 178.5° | 180.0° |
| C06 | C05 | C25 | C26 | 179.6° | 179.7° |
| C06 | C05 | C04 | H041 | 1.5° | 0.0° |
| S24 | C25 | C05 | C04 | 178.7° | 179.9° |
| S24 | C25 | C05 | C26 | 176.3° | 179.4° |
| S24 | C25 | C26 | C02 | 179.0° | 179.8° |
| S24 | C25 | C26 | H261 | 1.1° | 0.5° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C25 | C26 | 2.4° | 0.4° |
| C05 | C04 | C03 | C02 | 2.0° | 0.0° |
| C05 | C04 | C03 | H031 | 178.0° | 180.0° |
| C25 | C05 | C04 | C03 | 1.6° | 0.2° |
| C05 | C25 | C26 | C02 | 3.5° | 0.5° |
| C05 | C25 | C26 | H261 | 176.5° | 179.8° |
| C25 | C05 | C04 | H041 | 178.4° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C26 | 3.1° | 0.0° |
| C04 | C03 | C02 | O01 | 179.7° | 180.0° |
| C25 | C26 | C02 | C03 | 3.9° | 0.3° |
| C25 | C26 | C02 | H261 | 180.0° | 179.7° |
| C25 | C26 | C02 | O01 | 179.0° | 179.8° |
| C03 | C02 | C26 | O01 | 177.1° | 180.0° |
| C03 | C02 | C26 | H261 | 176.1° | 180.0° |
| C02 | C03 | C04 | H041 | 178.0° | 180.0° |
| C03 | C02 | O01 | H011 | 180.0° | 90.0° |
| C26 | C02 | C03 | H031 | 176.8° | 179.9° |
| C26 | C02 | O01 | H011 | 2.8° | 90.0° |
| O01 | C02 | C26 | H261 | 1.0° | 0.1° |
| O01 | C02 | C03 | H031 | 0.3° | 0.0° |
| H101 | C10 | C09 | H091 | 0.6° | 0.1° |
| H101 | C10 | C11 | H111 | 1.2° | 0.3° |
| H221 | C22 | C23 | H231 | 4.0° | 0.2° |
| H031 | C03 | C04 | H041 | 2.0° | 0.0° |
| H111 | C11 | C12 | H121 | 0.8° | 0.0° |
| H181 | C18 | C19 | H191 | 0.7° | 0.0° |
