A1AOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.43Å | |
| C2 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.49Å | |
| C3 | C13 | sing | 1.47Å | 1.43Å | |
| C4 | C7 | sing | 1.51Å | 1.48Å | |
| C4 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.45Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| C10 | O17 | doub | 1.21Å | 1.21Å | |
| C10 | N15 | sing | 1.35Å | 1.34Å | |
| C11 | S12 | sing | 1.75Å | 1.68Å | Aromatic |
| S12 | C14 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | O18 | doub | 1.22Å | 1.20Å | |
| C13 | O21 | sing | 1.35Å | 1.25Å | |
| C14 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| N15 | C26 | sing | 1.46Å | 1.45Å | |
| N15 | C27 | sing | 1.47Å | 1.45Å | |
| C16 | C20 | doub | 1.37Å | 1.35Å | Aromatic |
| C19 | C22 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.35Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.31Å | |
| C24 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C29 | doub | 1.36Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| O21 | H37 | sing | 0.97Å | 0.95Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C3 | 109.4° | 108.8° |
| C5 | N1 | C7 | 123.4° | 125.6° |
| N1 | C5 | C6 | 107.7° | 107.4° |
| N1 | C5 | C24 | 129.5° | 133.2° |
| C3 | N1 | C7 | 127.2° | 125.6° |
| N1 | C3 | C2 | 109.0° | 109.1° |
| N1 | C3 | C13 | 123.2° | 125.5° |
| N1 | C7 | C4 | 111.9° | 109.5° |
| N1 | C7 | H31 | 108.9° | 109.5° |
| N1 | C7 | H30 | 108.9° | 109.5° |
| C3 | C2 | C6 | 107.1° | 107.7° |
| C3 | C2 | C8 | 127.3° | 126.2° |
| C2 | C3 | C13 | 127.8° | 125.4° |
| C6 | C2 | C8 | 125.6° | 126.1° |
| C2 | C6 | C5 | 106.8° | 107.0° |
| C2 | C6 | C25 | 134.8° | 133.4° |
| C2 | C8 | C10 | 109.6° | 109.5° |
| C2 | C8 | H32 | 109.4° | 109.4° |
| C2 | C8 | H33 | 109.4° | 109.5° |
| C3 | C13 | O18 | 121.4° | 120.0° |
| C3 | C13 | O21 | 114.4° | 120.0° |
| C7 | C4 | C11 | 127.1° | 122.6° |
| C7 | C4 | C9 | 120.5° | 122.5° |
| C4 | C7 | H31 | 108.9° | 109.5° |
| C4 | C7 | H30 | 108.9° | 109.5° |
| C11 | C4 | C9 | 112.4° | 114.9° |
| C4 | C11 | S12 | 113.3° | 111.4° |
| C4 | C11 | H34 | 123.3° | 124.3° |
| C4 | C9 | C14 | 111.4° | 111.8° |
| C4 | C9 | C16 | 129.3° | 129.3° |
| C6 | C5 | C24 | 122.7° | 119.4° |
| C5 | C6 | C25 | 118.4° | 119.6° |
| C5 | C24 | C28 | 117.4° | 119.8° |
| C5 | C24 | H39 | 121.3° | 120.1° |
| C6 | C25 | C29 | 119.6° | 119.8° |
| C6 | C25 | H40 | 120.2° | 120.1° |
| C8 | C10 | O17 | 119.7° | 120.0° |
| C8 | C10 | N15 | 118.6° | 120.0° |
| C10 | C8 | H32 | 109.5° | 109.4° |
| C10 | C8 | H33 | 109.4° | 109.5° |
| C14 | C9 | C16 | 119.3° | 118.8° |
| C9 | C14 | S12 | 111.5° | 109.6° |
| C9 | C14 | C19 | 121.3° | 119.9° |
| C9 | C16 | C20 | 117.4° | 120.4° |
| C9 | C16 | H35 | 121.3° | 119.8° |
| O17 | C10 | N15 | 121.7° | 120.0° |
| C10 | N15 | C26 | 126.7° | 120.0° |
| C10 | N15 | C27 | 118.6° | 120.0° |
| C11 | S12 | C14 | 91.4° | 92.2° |
| S12 | C11 | H34 | 123.3° | 124.3° |
| S12 | C14 | C19 | 127.3° | 130.4° |
| O18 | C13 | O21 | 123.6° | 120.0° |
| C13 | O21 | H37 | 109.5° | 117.0° |
| C14 | C19 | C22 | 118.9° | 120.4° |
| C14 | C19 | H36 | 120.6° | 119.8° |
| C26 | N15 | C27 | 114.7° | 120.0° |
| N15 | C26 | H42 | 109.5° | 109.5° |
| N15 | C26 | H43 | 109.4° | 109.5° |
| N15 | C26 | H41 | 109.5° | 109.5° |
| N15 | C27 | H45 | 109.5° | 109.5° |
| N15 | C27 | H44 | 109.5° | 109.5° |
| N15 | C27 | H46 | 109.4° | 109.5° |
| C16 | C20 | C22 | 124.9° | 120.3° |
| C16 | C20 | F23 | 116.9° | 119.9° |
| C20 | C16 | H35 | 121.3° | 119.8° |
| C19 | C22 | C20 | 118.2° | 120.2° |
| C19 | C22 | H38 | 120.9° | 119.9° |
| C22 | C19 | H36 | 120.5° | 119.8° |
| C22 | C20 | F23 | 118.1° | 119.8° |
| C20 | C22 | H38 | 120.9° | 119.9° |
| C24 | C28 | C29 | 120.5° | 120.7° |
| C28 | C24 | H39 | 121.3° | 120.1° |
| C24 | C28 | H47 | 119.7° | 119.6° |
| C25 | C29 | C28 | 120.9° | 120.6° |
| C29 | C25 | H40 | 120.2° | 120.1° |
| C25 | C29 | H48 | 119.6° | 119.7° |
| C29 | C28 | H47 | 119.8° | 119.7° |
| C28 | C29 | H48 | 119.5° | 119.7° |
| H31 | C7 | H30 | 109.5° | 109.4° |
| H32 | C8 | H33 | 109.5° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.4° |
| H43 | C26 | H41 | 109.5° | 109.5° |
| H45 | C27 | H44 | 109.4° | 109.4° |
| H45 | C27 | H46 | 109.5° | 109.5° |
| H44 | C27 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C3 | C7 | 178.1° | 179.7° |
| C5 | N1 | C3 | C2 | 0.2° | 0.1° |
| N1 | C5 | C6 | C2 | 0.2° | 0.0° |
| C5 | N1 | C3 | C13 | 179.3° | 180.0° |
| C5 | N1 | C7 | C4 | 93.7° | 90.9° |
| N1 | C5 | C6 | C24 | 179.7° | 180.0° |
| N1 | C5 | C6 | C25 | 178.6° | 180.0° |
| N1 | C5 | C24 | C28 | 176.5° | 180.0° |
| C5 | N1 | C7 | H31 | 26.6° | 29.1° |
| C5 | N1 | C7 | H30 | 145.9° | 149.1° |
| N1 | C5 | C24 | H39 | 3.5° | 0.0° |
| N1 | C3 | C2 | C13 | 179.1° | 179.9° |
| N1 | C3 | C2 | C6 | 0.3° | 0.0° |
| N1 | C3 | C2 | C8 | 178.6° | 179.9° |
| C3 | N1 | C7 | C4 | 84.2° | 89.5° |
| C3 | N1 | C5 | C6 | 0.0° | 0.0° |
| C3 | N1 | C5 | C24 | 179.7° | 180.0° |
| N1 | C3 | C13 | O18 | 149.0° | 174.1° |
| N1 | C3 | C13 | O21 | 39.3° | 5.9° |
| C3 | N1 | C7 | H31 | 155.5° | 150.5° |
| C3 | N1 | C7 | H30 | 36.2° | 30.5° |
| C7 | N1 | C3 | C2 | 177.9° | 179.7° |
| C7 | N1 | C3 | C13 | 1.2° | 0.3° |
| N1 | C7 | C4 | H31 | 120.4° | 120.0° |
| N1 | C7 | C4 | H30 | 120.4° | 120.0° |
| N1 | C7 | C4 | C11 | 4.7° | 82.6° |
| N1 | C7 | C4 | C9 | 175.3° | 97.7° |
| C7 | N1 | C5 | C6 | 178.2° | 179.7° |
| C7 | N1 | C5 | C24 | 1.4° | 0.3° |
| N1 | C7 | H31 | H30 | 118.9° | 120.0° |
| C3 | C2 | C6 | C8 | 178.3° | 180.0° |
| C3 | C2 | C6 | C5 | 0.3° | 0.0° |
| C3 | C2 | C6 | C25 | 178.2° | 180.0° |
| C3 | C2 | C8 | C10 | 116.5° | 90.0° |
| C2 | C3 | C13 | O18 | 30.0° | 5.8° |
| C2 | C3 | C13 | O21 | 141.8° | 174.2° |
| C3 | C2 | C8 | H32 | 123.4° | 30.0° |
| C3 | C2 | C8 | H33 | 3.5° | 150.0° |
| C6 | C2 | C3 | C13 | 179.4° | 180.0° |
| C2 | C6 | C5 | C25 | 178.8° | 180.0° |
| C2 | C6 | C5 | C24 | 179.5° | 180.0° |
| C6 | C2 | C8 | C10 | 61.5° | 90.0° |
| C2 | C6 | C25 | C29 | 179.2° | 180.0° |
| C6 | C2 | C8 | H32 | 58.6° | 150.0° |
| C6 | C2 | C8 | H33 | 178.5° | 30.0° |
| C2 | C6 | C25 | H40 | 0.8° | 0.0° |
| C8 | C2 | C3 | C13 | 2.3° | 0.0° |
| C8 | C2 | C6 | C5 | 178.6° | 180.0° |
| C8 | C2 | C6 | C25 | 0.1° | 0.0° |
| C2 | C8 | C10 | H32 | 120.1° | 119.9° |
| C2 | C8 | C10 | H33 | 120.0° | 120.0° |
| C2 | C8 | C10 | O17 | 104.4° | 0.1° |
| C2 | C8 | C10 | N15 | 71.8° | 180.0° |
| C2 | C8 | H32 | H33 | 119.9° | 120.0° |
| C3 | C13 | O18 | O21 | 171.0° | 179.9° |
| C3 | C13 | O21 | H37 | 171.5° | 175.0° |
| C7 | C4 | C11 | C9 | 180.0° | 179.7° |
| C7 | C4 | C9 | C14 | 179.8° | 180.0° |
| C7 | C4 | C9 | C16 | 0.0° | 0.1° |
| C7 | C4 | C11 | S12 | 179.5° | 180.0° |
| C4 | C7 | H31 | H30 | 118.9° | 120.0° |
| C7 | C4 | C11 | H34 | 0.5° | 0.0° |
| C11 | C4 | C9 | C14 | 0.3° | 0.3° |
| C11 | C4 | C9 | C16 | 180.0° | 179.8° |
| C4 | C11 | S12 | H34 | 180.0° | 180.0° |
| C4 | C11 | S12 | C14 | 0.5° | 0.2° |
| C11 | C4 | C7 | H31 | 115.7° | 157.4° |
| C11 | C4 | C7 | H30 | 125.0° | 37.4° |
| C4 | C9 | C14 | C16 | 179.8° | 180.0° |
| C9 | C4 | C11 | S12 | 0.5° | 0.3° |
| C4 | C9 | C14 | S12 | 0.1° | 0.1° |
| C4 | C9 | C14 | C19 | 180.0° | 180.0° |
| C4 | C9 | C16 | C20 | 177.5° | 180.0° |
| C9 | C4 | C7 | H31 | 64.3° | 22.3° |
| C9 | C4 | C7 | H30 | 54.9° | 142.2° |
| C9 | C4 | C11 | H34 | 179.5° | 179.7° |
| C4 | C9 | C16 | H35 | 2.5° | 0.1° |
| C6 | C5 | C24 | C28 | 3.9° | 0.0° |
| C5 | C6 | C25 | C29 | 2.5° | 0.0° |
| C6 | C5 | C24 | H39 | 176.1° | 180.0° |
| C5 | C6 | C25 | H40 | 177.5° | 180.0° |
| C24 | C5 | C6 | C25 | 1.7° | 0.0° |
| C5 | C24 | C28 | H39 | 180.0° | 180.0° |
| C5 | C24 | C28 | C29 | 6.9° | 0.0° |
| C5 | C24 | C28 | H47 | 173.1° | 180.0° |
| C6 | C25 | C29 | H40 | 180.0° | 179.9° |
| C6 | C25 | C29 | C28 | 5.6° | 0.0° |
| C6 | C25 | C29 | H48 | 174.4° | 179.9° |
| C8 | C10 | O17 | N15 | 176.1° | 179.9° |
| C8 | C10 | N15 | C26 | 6.3° | 180.0° |
| C8 | C10 | N15 | C27 | 175.7° | 0.0° |
| C10 | C8 | H32 | H33 | 119.9° | 120.0° |
| C9 | C14 | S12 | C11 | 0.4° | 0.0° |
| C9 | C14 | S12 | C19 | 179.9° | 179.9° |
| C14 | C9 | C16 | C20 | 2.3° | 0.0° |
| C9 | C14 | C19 | C22 | 1.0° | 0.0° |
| C14 | C9 | C16 | H35 | 177.8° | 180.0° |
| C9 | C14 | C19 | H36 | 179.0° | 180.0° |
| C16 | C9 | C14 | S12 | 179.7° | 179.9° |
| C16 | C9 | C14 | C19 | 0.2° | 0.0° |
| C9 | C16 | C20 | H35 | 180.0° | 180.0° |
| C9 | C16 | C20 | C22 | 4.2° | 0.0° |
| C9 | C16 | C20 | F23 | 179.5° | 180.0° |
| O17 | C10 | N15 | C26 | 177.5° | 0.1° |
| O17 | C10 | N15 | C27 | 0.5° | 180.0° |
| O17 | C10 | C8 | H32 | 15.6° | 120.0° |
| O17 | C10 | C8 | H33 | 135.6° | 120.0° |
| C10 | N15 | C26 | C27 | 178.1° | 180.0° |
| N15 | C10 | C8 | H32 | 168.1° | 60.1° |
| N15 | C10 | C8 | H33 | 48.2° | 60.0° |
| C10 | N15 | C26 | H42 | 180.0° | 90.0° |
| C10 | N15 | C26 | H43 | 60.0° | 150.0° |
| C10 | N15 | C26 | H41 | 60.0° | 30.0° |
| C10 | N15 | C27 | H45 | 180.0° | 0.0° |
| C10 | N15 | C27 | H44 | 60.0° | 120.0° |
| C10 | N15 | C27 | H46 | 60.0° | 120.0° |
| C11 | S12 | C14 | C19 | 179.8° | 179.9° |
| S12 | C14 | C19 | C22 | 178.8° | 179.9° |
| C14 | S12 | C11 | H34 | 179.5° | 179.8° |
| S12 | C14 | C19 | H36 | 1.2° | 0.1° |
| O18 | C13 | O21 | H37 | 0.0° | 4.9° |
| C14 | C19 | C22 | H36 | 180.0° | 180.0° |
| C14 | C19 | C22 | C20 | 0.6° | 0.0° |
| C14 | C19 | C22 | H38 | 179.4° | 180.0° |
| N15 | C26 | H42 | H43 | 120.0° | 120.1° |
| N15 | C26 | H42 | H41 | 120.0° | 120.0° |
| N15 | C26 | H43 | H41 | 120.0° | 120.0° |
| C26 | N15 | C27 | H45 | 1.8° | 179.9° |
| C26 | N15 | C27 | H44 | 121.8° | 60.0° |
| C26 | N15 | C27 | H46 | 118.2° | 60.0° |
| C27 | N15 | C26 | H42 | 1.9° | 90.0° |
| C27 | N15 | C26 | H43 | 118.1° | 30.0° |
| C27 | N15 | C26 | H41 | 121.9° | 150.0° |
| N15 | C27 | H45 | H44 | 120.0° | 120.0° |
| N15 | C27 | H45 | H46 | 120.0° | 120.0° |
| N15 | C27 | H44 | H46 | 120.0° | 120.0° |
| C16 | C20 | C22 | C19 | 3.4° | 0.0° |
| C16 | C20 | C22 | F23 | 175.2° | 180.0° |
| C16 | C20 | C22 | H38 | 176.6° | 180.0° |
| C19 | C22 | C20 | H38 | 180.0° | 180.0° |
| C19 | C22 | C20 | F23 | 178.6° | 180.0° |
| C22 | C20 | C16 | H35 | 175.8° | 180.0° |
| C20 | C22 | C19 | H36 | 179.4° | 180.0° |
| F23 | C20 | C22 | H38 | 1.4° | 0.0° |
| F23 | C20 | C16 | H35 | 0.5° | 0.0° |
| C24 | C28 | C29 | C25 | 7.9° | 0.0° |
| C24 | C28 | C29 | H47 | 180.0° | 180.0° |
| C24 | C28 | C29 | H48 | 172.1° | 179.9° |
| C25 | C29 | C28 | H48 | 180.0° | 179.9° |
| C25 | C29 | C28 | H47 | 172.1° | 179.9° |
| C29 | C28 | C24 | H39 | 173.1° | 180.0° |
| C28 | C29 | C25 | H40 | 174.4° | 179.9° |
| H38 | C22 | C19 | H36 | 0.6° | 0.0° |
| H39 | C24 | C28 | H47 | 6.9° | 0.0° |
| H42 | C26 | H43 | H41 | 120.0° | 119.9° |
| H47 | C28 | C29 | H48 | 7.9° | 0.1° |
| H40 | C25 | C29 | H48 | 5.6° | 0.1° |
| H45 | C27 | H44 | H46 | 120.0° | 120.0° |
