A1AO7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.52Å | |
| C3 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| S6 | N11 | sing | 1.66Å | 1.62Å | |
| S6 | O14 | doub | 1.42Å | 1.43Å | |
| S6 | O15 | doub | 1.42Å | 1.43Å | |
| S6 | C20 | sing | 1.81Å | 1.75Å | |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | O21 | sing | 1.35Å | 1.32Å | |
| C8 | O17 | doub | 1.22Å | 1.21Å | |
| C9 | N11 | sing | 1.47Å | 1.46Å | |
| C10 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C19 | doub | 1.42Å | 1.43Å | Aromatic |
| C16 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | F23 | sing | 1.35Å | 1.36Å | |
| C18 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.36Å | 1.36Å | Aromatic |
| C26 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
| C28 | C30 | doub | 1.36Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| N11 | H35 | sing | 0.97Å | 1.00Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| O21 | H41 | sing | 0.97Å | 0.95Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | H48 | sing | 1.08Å | 1.08Å | |
| C30 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C3 | 127.5° | 125.6° |
| C7 | N1 | C5 | 124.6° | 125.6° |
| N1 | C7 | C10 | 113.9° | 109.5° |
| N1 | C7 | H32 | 108.4° | 109.5° |
| N1 | C7 | H31 | 108.3° | 109.5° |
| C3 | N1 | C5 | 107.8° | 108.8° |
| N1 | C3 | C2 | 109.7° | 109.1° |
| N1 | C3 | C8 | 121.6° | 125.5° |
| N1 | C5 | C4 | 108.2° | 107.4° |
| N1 | C5 | C12 | 130.2° | 133.2° |
| C3 | C2 | C4 | 107.0° | 107.8° |
| C3 | C2 | C9 | 126.9° | 126.1° |
| C2 | C3 | C8 | 128.6° | 125.5° |
| C4 | C2 | C9 | 126.0° | 126.1° |
| C2 | C4 | C5 | 107.2° | 107.0° |
| C2 | C4 | C13 | 133.7° | 133.3° |
| C2 | C9 | N11 | 109.9° | 109.5° |
| C2 | C9 | H33 | 109.4° | 109.5° |
| C2 | C9 | H34 | 109.3° | 109.5° |
| C3 | C8 | O21 | 111.8° | 120.0° |
| C3 | C8 | O17 | 124.5° | 120.0° |
| C5 | C4 | C13 | 119.2° | 119.7° |
| C4 | C5 | C12 | 121.6° | 119.4° |
| C4 | C13 | C18 | 117.7° | 119.8° |
| C4 | C13 | H37 | 121.1° | 120.1° |
| C5 | C12 | C22 | 119.0° | 119.9° |
| C5 | C12 | H36 | 120.5° | 120.1° |
| N11 | S6 | O14 | 107.6° | 104.3° |
| N11 | S6 | O15 | 106.5° | 104.2° |
| N11 | S6 | C20 | 107.5° | 104.5° |
| S6 | N11 | C9 | 122.7° | 120.0° |
| S6 | N11 | H35 | 106.1° | 120.1° |
| O14 | S6 | O15 | 118.8° | 121.1° |
| O14 | S6 | C20 | 107.5° | 110.6° |
| O15 | S6 | C20 | 108.4° | 110.5° |
| S6 | C20 | H39 | 109.5° | 109.5° |
| S6 | C20 | H40 | 109.5° | 109.5° |
| S6 | C20 | H38 | 109.5° | 109.4° |
| C7 | C10 | C24 | 120.4° | 120.1° |
| C7 | C10 | C16 | 120.6° | 120.2° |
| C10 | C7 | H32 | 108.3° | 109.5° |
| C10 | C7 | H31 | 108.3° | 109.4° |
| O21 | C8 | O17 | 123.6° | 120.0° |
| C8 | O21 | H41 | 109.5° | 117.0° |
| N11 | C9 | H33 | 109.4° | 109.5° |
| N11 | C9 | H34 | 109.4° | 109.4° |
| C9 | N11 | H35 | 106.0° | 120.0° |
| C24 | C10 | C16 | 119.1° | 119.6° |
| C10 | C24 | C25 | 121.8° | 121.0° |
| C10 | C24 | H43 | 119.1° | 119.5° |
| C10 | C16 | C19 | 119.0° | 119.4° |
| C10 | C16 | C26 | 123.2° | 121.2° |
| C12 | C22 | C18 | 118.7° | 120.6° |
| C12 | C22 | H42 | 120.7° | 119.7° |
| C22 | C12 | H36 | 120.5° | 120.0° |
| C13 | C18 | F23 | 117.9° | 119.7° |
| C13 | C18 | C22 | 123.8° | 120.6° |
| C18 | C13 | H37 | 121.1° | 120.1° |
| C19 | C16 | C26 | 117.9° | 119.4° |
| C16 | C19 | C27 | 119.0° | 119.3° |
| C16 | C19 | C28 | 119.0° | 119.3° |
| C16 | C26 | C29 | 121.1° | 119.6° |
| C16 | C26 | H45 | 119.4° | 120.2° |
| F23 | C18 | C22 | 118.3° | 119.7° |
| C18 | C22 | H42 | 120.6° | 119.7° |
| C27 | C19 | C28 | 122.0° | 121.3° |
| C19 | C27 | C25 | 120.7° | 119.7° |
| C19 | C27 | H46 | 119.7° | 120.2° |
| C19 | C28 | C30 | 120.8° | 119.7° |
| C19 | C28 | H47 | 119.6° | 120.1° |
| C24 | C25 | C27 | 120.5° | 121.0° |
| C25 | C24 | H43 | 119.1° | 119.5° |
| C24 | C25 | H44 | 119.7° | 119.5° |
| C27 | C25 | H44 | 119.8° | 119.5° |
| C25 | C27 | H46 | 119.7° | 120.1° |
| C26 | C29 | C30 | 120.6° | 121.0° |
| C29 | C26 | H45 | 119.4° | 120.2° |
| C26 | C29 | H48 | 119.7° | 119.5° |
| C28 | C30 | C29 | 120.6° | 121.0° |
| C30 | C28 | H47 | 119.6° | 120.2° |
| C28 | C30 | H49 | 119.7° | 119.5° |
| C30 | C29 | H48 | 119.7° | 119.5° |
| C29 | C30 | H49 | 119.7° | 119.5° |
| H32 | C7 | H31 | 109.5° | 109.4° |
| H39 | C20 | H40 | 109.4° | 109.5° |
| H39 | C20 | H38 | 109.5° | 109.4° |
| H40 | C20 | H38 | 109.5° | 109.5° |
| H33 | C9 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N1 | C3 | C5 | 177.1° | 179.7° |
| C7 | N1 | C3 | C2 | 178.3° | 180.0° |
| C7 | N1 | C3 | C8 | 4.7° | 0.0° |
| C7 | N1 | C5 | C4 | 178.9° | 180.0° |
| C7 | N1 | C5 | C12 | 1.8° | 0.0° |
| N1 | C7 | C10 | H32 | 120.7° | 120.1° |
| N1 | C7 | C10 | H31 | 120.7° | 120.0° |
| N1 | C7 | C10 | C24 | 2.1° | 5.4° |
| N1 | C7 | C10 | C16 | 178.6° | 174.8° |
| N1 | C7 | H32 | H31 | 118.0° | 120.0° |
| N1 | C3 | C2 | C8 | 176.8° | 180.0° |
| N1 | C3 | C2 | C4 | 0.1° | 0.2° |
| N1 | C3 | C2 | C9 | 178.2° | 180.0° |
| C3 | N1 | C5 | C4 | 1.7° | 0.3° |
| C3 | N1 | C5 | C12 | 179.0° | 179.7° |
| C3 | N1 | C7 | C10 | 90.0° | 84.7° |
| N1 | C3 | C8 | O21 | 47.7° | 0.1° |
| N1 | C3 | C8 | O17 | 135.0° | 180.0° |
| C3 | N1 | C7 | H32 | 149.3° | 155.2° |
| C3 | N1 | C7 | H31 | 30.6° | 35.2° |
| C5 | N1 | C3 | C2 | 1.1° | 0.3° |
| N1 | C5 | C4 | C2 | 1.6° | 0.2° |
| C5 | N1 | C3 | C8 | 178.2° | 179.7° |
| N1 | C5 | C4 | C12 | 179.4° | 180.0° |
| N1 | C5 | C4 | C13 | 179.4° | 180.0° |
| C5 | N1 | C7 | C10 | 86.6° | 95.6° |
| N1 | C5 | C12 | C22 | 178.9° | 180.0° |
| C5 | N1 | C7 | H32 | 34.0° | 24.4° |
| C5 | N1 | C7 | H31 | 152.7° | 144.4° |
| N1 | C5 | C12 | H36 | 1.1° | 0.0° |
| C3 | C2 | C4 | C9 | 178.3° | 179.8° |
| C3 | C2 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C4 | C13 | 179.7° | 179.8° |
| C2 | C3 | C8 | O21 | 128.7° | 179.9° |
| C2 | C3 | C8 | O17 | 48.6° | 0.0° |
| C3 | C2 | C9 | N11 | 108.5° | 90.0° |
| C3 | C2 | C9 | H33 | 131.4° | 150.0° |
| C3 | C2 | C9 | H34 | 11.5° | 30.0° |
| C4 | C2 | C3 | C8 | 176.9° | 179.8° |
| C2 | C4 | C5 | C13 | 179.0° | 179.9° |
| C2 | C4 | C5 | C12 | 179.0° | 179.8° |
| C4 | C2 | C9 | N11 | 69.4° | 89.9° |
| C2 | C4 | C13 | C18 | 178.6° | 179.8° |
| C2 | C4 | C13 | H37 | 1.4° | 0.2° |
| C4 | C2 | C9 | H33 | 50.6° | 30.2° |
| C4 | C2 | C9 | H34 | 170.5° | 150.2° |
| C9 | C2 | C3 | C8 | 1.4° | 0.0° |
| C9 | C2 | C4 | C5 | 179.2° | 179.8° |
| C9 | C2 | C4 | C13 | 2.0° | 0.0° |
| C2 | C9 | N11 | S6 | 75.8° | 165.0° |
| C2 | C9 | N11 | H33 | 120.1° | 120.0° |
| C2 | C9 | N11 | H34 | 120.1° | 120.0° |
| C2 | C9 | H33 | H34 | 119.8° | 120.0° |
| C2 | C9 | N11 | H35 | 162.3° | 15.0° |
| C3 | C8 | O21 | O17 | 177.3° | 179.9° |
| C3 | C8 | O21 | H41 | 177.3° | 180.0° |
| C4 | C5 | C12 | C22 | 0.3° | 0.0° |
| C5 | C4 | C13 | C18 | 0.1° | 0.0° |
| C5 | C4 | C13 | H37 | 179.9° | 180.0° |
| C4 | C5 | C12 | H36 | 179.7° | 180.0° |
| C13 | C4 | C5 | C12 | 0.0° | 0.0° |
| C4 | C13 | C18 | H37 | 180.0° | 180.0° |
| C4 | C13 | C18 | F23 | 179.3° | 180.0° |
| C4 | C13 | C18 | C22 | 0.6° | 0.1° |
| C5 | C12 | C22 | H36 | 180.0° | 180.0° |
| C5 | C12 | C22 | C18 | 0.8° | 0.1° |
| C5 | C12 | C22 | H42 | 179.2° | 180.0° |
| N11 | S6 | O14 | O15 | 120.9° | 116.7° |
| N11 | S6 | O14 | C20 | 115.6° | 111.8° |
| N11 | S6 | O15 | C20 | 115.4° | 111.7° |
| S6 | N11 | C9 | H35 | 121.8° | 180.0° |
| N11 | S6 | C20 | H39 | 180.0° | 59.9° |
| N11 | S6 | C20 | H40 | 60.0° | 180.0° |
| N11 | S6 | C20 | H38 | 60.0° | 60.0° |
| S6 | N11 | C9 | H33 | 164.1° | 45.0° |
| S6 | N11 | C9 | H34 | 44.2° | 75.1° |
| O14 | S6 | O15 | C20 | 123.1° | 131.5° |
| O14 | S6 | N11 | C9 | 44.5° | 51.1° |
| O14 | S6 | C20 | H39 | 64.4° | 171.6° |
| O14 | S6 | C20 | H40 | 175.6° | 68.3° |
| O14 | S6 | C20 | H38 | 55.6° | 51.7° |
| O14 | S6 | N11 | H35 | 166.3° | 128.9° |
| O15 | S6 | N11 | C9 | 172.9° | 178.9° |
| O15 | S6 | C20 | H39 | 65.2° | 51.7° |
| O15 | S6 | C20 | H40 | 54.8° | 68.4° |
| O15 | S6 | C20 | H38 | 174.7° | 171.6° |
| O15 | S6 | N11 | H35 | 65.3° | 1.1° |
| C20 | S6 | N11 | C9 | 71.0° | 65.0° |
| S6 | C20 | H39 | H40 | 120.0° | 120.1° |
| S6 | C20 | H39 | H38 | 120.0° | 119.9° |
| S6 | C20 | H40 | H38 | 120.0° | 119.9° |
| C20 | S6 | N11 | H35 | 50.8° | 114.9° |
| C7 | C10 | C24 | C16 | 179.3° | 179.8° |
| C7 | C10 | C16 | C19 | 180.0° | 180.0° |
| C7 | C10 | C16 | C26 | 0.1° | 0.1° |
| C7 | C10 | C24 | C25 | 179.6° | 180.0° |
| C10 | C7 | H32 | H31 | 118.0° | 119.9° |
| C7 | C10 | C24 | H43 | 0.4° | 0.1° |
| O17 | C8 | O21 | H41 | 0.0° | 0.1° |
| N11 | C9 | H33 | H34 | 119.8° | 120.0° |
| C24 | C10 | C16 | C19 | 0.7° | 0.2° |
| C24 | C10 | C16 | C26 | 179.4° | 179.8° |
| C10 | C24 | C25 | H43 | 180.0° | 179.9° |
| C10 | C24 | C25 | C27 | 1.3° | 0.0° |
| C24 | C10 | C7 | H32 | 118.5° | 114.7° |
| C24 | C10 | C7 | H31 | 122.8° | 125.4° |
| C10 | C24 | C25 | H44 | 178.7° | 180.0° |
| C10 | C16 | C19 | C26 | 179.9° | 179.9° |
| C10 | C16 | C19 | C27 | 0.5° | 0.0° |
| C10 | C16 | C19 | C28 | 179.2° | 180.0° |
| C16 | C10 | C24 | C25 | 1.1° | 0.2° |
| C10 | C16 | C26 | C29 | 179.3° | 180.0° |
| C16 | C10 | C7 | H32 | 60.8° | 65.1° |
| C16 | C10 | C7 | H31 | 57.9° | 54.8° |
| C16 | C10 | C24 | H43 | 178.9° | 179.7° |
| C10 | C16 | C26 | H45 | 0.7° | 0.0° |
| C12 | C22 | C18 | C13 | 0.9° | 0.1° |
| C12 | C22 | C18 | F23 | 179.7° | 180.0° |
| C12 | C22 | C18 | H42 | 180.0° | 180.0° |
| C13 | C18 | F23 | C22 | 178.8° | 179.9° |
| C13 | C18 | C22 | H42 | 179.1° | 179.9° |
| C16 | C19 | C27 | C28 | 178.7° | 180.0° |
| C16 | C19 | C27 | C25 | 0.7° | 0.2° |
| C19 | C16 | C26 | C29 | 0.6° | 0.0° |
| C16 | C19 | C28 | C30 | 1.3° | 0.0° |
| C19 | C16 | C26 | H45 | 179.4° | 180.0° |
| C16 | C19 | C28 | H47 | 178.7° | 180.0° |
| C16 | C19 | C27 | H46 | 179.3° | 180.0° |
| C26 | C16 | C19 | C27 | 179.6° | 179.9° |
| C26 | C16 | C19 | C28 | 0.9° | 0.1° |
| C16 | C26 | C29 | H45 | 180.0° | 180.0° |
| C16 | C26 | C29 | C30 | 1.7° | 0.1° |
| C16 | C26 | C29 | H48 | 178.3° | 180.0° |
| F23 | C18 | C13 | H37 | 0.7° | 0.1° |
| F23 | C18 | C22 | H42 | 0.4° | 0.0° |
| C22 | C18 | C13 | H37 | 179.4° | 180.0° |
| C18 | C22 | C12 | H36 | 179.2° | 180.0° |
| C19 | C27 | C25 | C24 | 1.1° | 0.2° |
| C19 | C27 | C25 | H46 | 180.0° | 179.8° |
| C27 | C19 | C28 | C30 | 180.0° | 180.0° |
| C27 | C19 | C28 | H47 | 0.0° | 0.0° |
| C19 | C27 | C25 | H44 | 178.9° | 179.8° |
| C28 | C19 | C27 | C25 | 179.4° | 179.8° |
| C19 | C28 | C30 | H47 | 180.0° | 179.9° |
| C19 | C28 | C30 | C29 | 0.3° | 0.0° |
| C28 | C19 | C27 | H46 | 0.6° | 0.0° |
| C19 | C28 | C30 | H49 | 179.7° | 180.0° |
| C24 | C25 | C27 | H44 | 180.0° | 180.0° |
| C24 | C25 | C27 | H46 | 178.9° | 180.0° |
| C27 | C25 | C24 | H43 | 178.7° | 179.9° |
| C26 | C29 | C30 | C28 | 1.2° | 0.1° |
| C26 | C29 | C30 | H48 | 180.0° | 179.9° |
| C26 | C29 | C30 | H49 | 178.8° | 179.9° |
| C28 | C30 | C29 | H49 | 180.0° | 180.0° |
| C28 | C30 | C29 | H48 | 178.8° | 180.0° |
| C30 | C29 | C26 | H45 | 178.3° | 179.9° |
| C29 | C30 | C28 | H47 | 179.7° | 179.9° |
| H39 | C20 | H40 | H38 | 120.0° | 120.0° |
| H42 | C22 | C12 | H36 | 0.7° | 0.0° |
| H43 | C24 | C25 | H44 | 1.3° | 0.1° |
| H45 | C26 | C29 | H48 | 1.7° | 0.0° |
| H47 | C28 | C30 | H49 | 0.3° | 0.1° |
| H33 | C9 | N11 | H35 | 42.2° | 135.0° |
| H34 | C9 | N11 | H35 | 77.6° | 104.9° |
| H44 | C25 | C27 | H46 | 1.1° | 0.0° |
| H48 | C29 | C30 | H49 | 1.2° | 0.0° |
