A1A7H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.55Å | 1.52Å | |
| C04 | C05 | sing | 1.54Å | 1.56Å | |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C05 | N12 | sing | 1.47Å | 1.55Å | |
| C02 | N12 | sing | 1.34Å | 1.46Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| N12 | N13 | sing | 1.40Å | 1.44Å | |
| N13 | C14 | sing | 1.38Å | 1.41Å | |
| BR21 | C20 | sing | 1.89Å | 1.91Å | |
| C14 | N15 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.43Å | Aromatic |
| C20 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.44Å | Aromatic |
| C22 | N23 | sing | 1.37Å | 1.41Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | N23 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.38Å | Aromatic |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.3° | 120.0° |
| C10 | C09 | C08 | 119.1° | 120.0° |
| C10 | C09 | H091 | 120.5° | 120.0° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | C06 | 121.1° | 120.0° |
| C11 | C10 | H101 | 119.8° | 120.0° |
| C10 | C11 | H111 | 119.4° | 120.0° |
| C09 | C08 | C07 | 120.3° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 120.4° | 120.0° |
| C11 | C06 | C07 | 117.7° | 120.0° |
| C11 | C06 | C05 | 123.6° | 120.0° |
| C06 | C11 | H111 | 119.4° | 119.9° |
| C08 | C07 | C06 | 121.4° | 120.0° |
| C08 | C07 | H071 | 119.3° | 120.0° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C03 | C04 | C05 | 104.0° | 101.8° |
| C04 | C03 | C02 | 107.1° | 104.2° |
| C04 | C03 | H032 | 110.0° | 110.5° |
| C04 | C03 | H031 | 110.1° | 110.6° |
| C03 | C04 | H041 | 110.8° | 110.9° |
| C03 | C04 | H042 | 110.8° | 111.0° |
| C04 | C05 | C06 | 110.6° | 110.3° |
| C04 | C05 | N12 | 104.4° | 105.5° |
| C05 | C04 | H041 | 110.8° | 110.9° |
| C05 | C04 | H042 | 110.8° | 111.0° |
| C04 | C05 | H051 | 111.1° | 110.3° |
| C07 | C06 | C05 | 118.7° | 120.0° |
| C06 | C07 | H071 | 119.3° | 120.0° |
| C06 | C05 | N12 | 107.4° | 110.2° |
| C06 | C05 | H051 | 111.7° | 110.3° |
| C03 | C02 | N12 | 107.8° | 110.2° |
| C03 | C02 | O01 | 128.6° | 124.9° |
| C02 | C03 | H032 | 110.0° | 110.5° |
| C02 | C03 | H031 | 110.1° | 110.5° |
| C05 | N12 | C02 | 108.6° | 111.3° |
| C05 | N12 | N13 | 129.6° | 124.3° |
| N12 | C05 | H051 | 111.3° | 110.2° |
| N12 | C02 | O01 | 123.6° | 124.9° |
| C02 | N12 | N13 | 121.7° | 124.4° |
| N12 | N13 | C14 | 126.4° | 120.0° |
| N12 | N13 | H131 | 105.1° | 120.0° |
| N13 | C14 | N15 | 116.1° | 120.8° |
| N13 | C14 | C19 | 124.9° | 120.8° |
| C14 | N13 | H131 | 105.1° | 120.0° |
| BR21 | C20 | C19 | 127.7° | 126.6° |
| BR21 | C20 | C22 | 123.0° | 126.6° |
| N15 | C14 | C19 | 118.9° | 118.3° |
| C14 | N15 | C16 | 120.5° | 121.0° |
| C14 | C19 | C20 | 141.4° | 135.1° |
| C14 | C19 | C18 | 114.4° | 118.6° |
| C19 | C20 | C22 | 109.2° | 106.8° |
| C20 | C19 | C18 | 104.3° | 106.3° |
| C20 | C22 | N23 | 110.4° | 109.8° |
| C20 | C22 | H221 | 124.8° | 125.1° |
| N15 | C16 | N17 | 126.5° | 122.7° |
| N15 | C16 | H161 | 116.8° | 118.7° |
| C19 | C18 | N23 | 110.5° | 107.1° |
| C19 | C18 | N17 | 126.5° | 118.6° |
| C22 | N23 | C18 | 105.6° | 110.0° |
| N23 | C22 | H221 | 124.8° | 125.1° |
| C22 | N23 | H231 | 127.2° | 125.0° |
| C16 | N17 | C18 | 113.2° | 120.7° |
| N17 | C16 | H161 | 116.7° | 118.6° |
| N23 | C18 | N17 | 123.0° | 134.3° |
| C18 | N23 | H231 | 127.2° | 125.0° |
| H032 | C03 | H031 | 109.5° | 110.4° |
| H041 | C04 | H042 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C09 | C10 | C11 | C06 | 0.8° | 0.6° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C10 | C11 | H111 | 179.2° | 180.0° |
| C11 | C10 | C09 | C08 | 0.3° | 0.4° |
| C10 | C11 | C06 | H111 | 180.0° | 179.3° |
| C10 | C11 | C06 | C07 | 1.3° | 0.6° |
| C10 | C11 | C06 | C05 | 179.1° | 179.7° |
| C11 | C10 | C09 | H091 | 179.7° | 179.7° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.9° | 0.1° |
| C09 | C08 | C07 | H071 | 179.1° | 180.0° |
| C08 | C09 | C10 | H101 | 179.7° | 180.0° |
| C11 | C06 | C07 | C08 | 1.4° | 0.3° |
| C11 | C06 | C05 | C04 | 67.5° | 79.7° |
| C11 | C06 | C07 | C05 | 177.8° | 179.7° |
| C11 | C06 | C05 | N12 | 45.8° | 36.4° |
| C11 | C06 | C05 | H051 | 168.1° | 158.3° |
| C11 | C06 | C07 | H071 | 178.6° | 179.7° |
| C06 | C11 | C10 | H101 | 179.2° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 179.2° | 180.0° |
| C07 | C08 | C09 | H091 | 179.7° | 180.0° |
| C03 | C04 | C05 | H041 | 119.2° | 118.1° |
| C03 | C04 | C05 | H042 | 119.1° | 118.2° |
| C03 | C04 | C05 | C06 | 142.5° | 144.4° |
| C04 | C03 | C02 | H032 | 119.6° | 118.7° |
| C04 | C03 | C02 | H031 | 119.7° | 118.8° |
| C03 | C04 | C05 | N12 | 27.3° | 25.4° |
| C04 | C03 | C02 | N12 | 16.4° | 16.3° |
| C04 | C03 | C02 | O01 | 163.2° | 163.5° |
| C04 | C03 | H032 | H031 | 121.1° | 122.6° |
| C03 | C04 | H041 | H042 | 122.5° | 123.8° |
| C03 | C04 | C05 | H051 | 92.8° | 93.5° |
| C04 | C05 | C06 | C07 | 114.8° | 100.0° |
| C04 | C05 | C06 | N12 | 113.3° | 116.0° |
| C04 | C05 | C06 | H051 | 124.4° | 122.0° |
| C05 | C04 | C03 | C02 | 27.1° | 24.8° |
| C04 | C05 | N12 | H051 | 120.0° | 119.0° |
| C04 | C05 | N12 | C02 | 18.1° | 17.0° |
| C04 | C05 | N12 | N13 | 164.3° | 162.7° |
| C05 | C04 | C03 | H032 | 146.7° | 93.9° |
| C05 | C04 | C03 | H031 | 92.6° | 143.6° |
| C05 | C04 | H041 | H042 | 122.5° | 123.8° |
| C07 | C06 | C05 | N12 | 131.9° | 144.0° |
| C07 | C06 | C05 | H051 | 9.6° | 22.0° |
| C06 | C07 | C08 | H081 | 179.1° | 180.0° |
| C07 | C06 | C11 | H111 | 178.7° | 180.0° |
| C06 | C05 | N12 | H051 | 122.6° | 122.0° |
| C06 | C05 | N12 | C02 | 135.5° | 136.0° |
| C06 | C05 | N12 | N13 | 46.8° | 43.7° |
| C06 | C05 | C04 | H041 | 98.3° | 97.5° |
| C06 | C05 | C04 | H042 | 23.4° | 26.2° |
| C05 | C06 | C07 | H071 | 0.8° | 0.0° |
| C05 | C06 | C11 | H111 | 0.9° | 0.3° |
| C03 | C02 | N12 | C05 | 1.5° | 0.4° |
| C03 | C02 | N12 | O01 | 179.6° | 179.7° |
| C03 | C02 | N12 | N13 | 179.4° | 179.3° |
| C02 | C03 | H032 | H031 | 121.1° | 122.6° |
| C02 | C03 | C04 | H041 | 146.2° | 142.9° |
| C02 | C03 | C04 | H042 | 92.1° | 93.4° |
| C05 | N12 | C02 | N13 | 177.9° | 179.7° |
| C05 | N12 | C02 | O01 | 178.8° | 179.9° |
| C05 | N12 | N13 | C14 | 91.2° | 105.3° |
| N12 | C05 | C04 | H041 | 146.5° | 143.5° |
| N12 | C05 | C04 | H042 | 91.8° | 92.7° |
| C05 | N12 | N13 | H131 | 31.0° | 74.8° |
| C02 | N12 | N13 | C14 | 86.2° | 75.0° |
| N12 | C02 | C03 | H032 | 136.0° | 102.4° |
| N12 | C02 | C03 | H031 | 103.3° | 135.0° |
| C02 | N12 | C05 | H051 | 101.9° | 102.0° |
| C02 | N12 | N13 | H131 | 151.6° | 104.9° |
| O01 | C02 | N12 | N13 | 1.0° | 0.4° |
| O01 | C02 | C03 | H032 | 43.6° | 77.8° |
| O01 | C02 | C03 | H031 | 77.1° | 44.7° |
| N12 | N13 | C14 | H131 | 122.3° | 179.9° |
| N12 | N13 | C14 | N15 | 7.2° | 0.1° |
| N12 | N13 | C14 | C19 | 173.9° | 179.7° |
| N13 | N12 | C05 | H051 | 75.7° | 78.3° |
| N13 | C14 | N15 | C19 | 178.9° | 179.6° |
| N13 | C14 | C19 | C20 | 1.3° | 0.3° |
| N13 | C14 | N15 | C16 | 178.6° | 179.8° |
| N13 | C14 | C19 | C18 | 178.5° | 179.7° |
| BR21 | C20 | C19 | C14 | 1.2° | 0.0° |
| BR21 | C20 | C19 | C22 | 178.7° | 180.0° |
| BR21 | C20 | C19 | C18 | 179.0° | 180.0° |
| BR21 | C20 | C22 | N23 | 179.3° | 180.0° |
| BR21 | C20 | C22 | H221 | 0.7° | 0.1° |
| N15 | C14 | C19 | C20 | 179.9° | 180.0° |
| N15 | C14 | C19 | C18 | 0.3° | 0.1° |
| C14 | N15 | C16 | N17 | 0.1° | 0.1° |
| C14 | N15 | C16 | H161 | 179.8° | 180.0° |
| N15 | C14 | N13 | H131 | 129.5° | 180.0° |
| C14 | C19 | C20 | C18 | 179.8° | 180.0° |
| C14 | C19 | C20 | C22 | 180.0° | 180.0° |
| C19 | C14 | N15 | C16 | 0.3° | 0.1° |
| C14 | C19 | C18 | N23 | 179.8° | 179.9° |
| C14 | C19 | C18 | N17 | 0.2° | 0.0° |
| C19 | C14 | N13 | H131 | 51.7° | 0.4° |
| C19 | C20 | C22 | N23 | 0.5° | 0.0° |
| C20 | C19 | C18 | N23 | 0.1° | 0.0° |
| C20 | C19 | C18 | N17 | 180.0° | 180.0° |
| C19 | C20 | C22 | H221 | 179.5° | 180.0° |
| C22 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C22 | N23 | H221 | 180.0° | 180.0° |
| C20 | C22 | N23 | C18 | 0.5° | 0.0° |
| C20 | C22 | N23 | H231 | 179.5° | 179.9° |
| N15 | C16 | N17 | H161 | 180.0° | 179.9° |
| N15 | C16 | N17 | C18 | 0.0° | 0.1° |
| C19 | C18 | N23 | C22 | 0.4° | 0.0° |
| C19 | C18 | N17 | C16 | 0.0° | 0.0° |
| C19 | C18 | N23 | N17 | 179.9° | 180.0° |
| C19 | C18 | N23 | H231 | 179.6° | 179.9° |
| C22 | N23 | C18 | H231 | 180.0° | 179.9° |
| C22 | N23 | C18 | N17 | 179.7° | 180.0° |
| C16 | N17 | C18 | N23 | 180.0° | 179.9° |
| C18 | N23 | C22 | H221 | 179.5° | 179.9° |
| C18 | N17 | C16 | H161 | 180.0° | 180.0° |
| N17 | C18 | N23 | H231 | 0.3° | 0.1° |
| H032 | C03 | C04 | H041 | 94.2° | 24.2° |
| H032 | C03 | C04 | H042 | 27.6° | 147.9° |
| H031 | C03 | C04 | H041 | 26.6° | 98.4° |
| H031 | C03 | C04 | H042 | 148.3° | 25.4° |
| H041 | C04 | C05 | H051 | 26.4° | 24.5° |
| H042 | C04 | C05 | H051 | 148.1° | 148.3° |
| H071 | C07 | C08 | H081 | 0.9° | 0.1° |
| H081 | C08 | C09 | H091 | 0.3° | 0.1° |
| H091 | C09 | C10 | H101 | 0.3° | 0.1° |
| H101 | C10 | C11 | H111 | 0.8° | 0.3° |
| H221 | C22 | N23 | H231 | 0.5° | 0.0° |
