A1AHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C23 | sing | 1.35Å | 1.33Å | |
| O26 | C25 | doub | 1.22Å | 1.22Å | |
| C23 | C25 | sing | 1.41Å | 1.41Å | |
| C23 | C22 | doub | 1.36Å | 1.36Å | |
| C25 | N5 | sing | 1.35Å | 1.35Å | |
| C22 | C7 | sing | 1.41Å | 1.41Å | |
| N5 | C4 | sing | 1.46Å | 1.46Å | |
| N5 | C6 | sing | 1.36Å | 1.37Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| F3 | C2 | sing | 1.40Å | 1.39Å | |
| C2 | F1 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.36Å | 1.36Å | |
| C7 | N8 | sing | 1.40Å | 1.41Å | |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | S15 | sing | 1.76Å | 1.75Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| S15 | C14 | sing | 1.71Å | 1.70Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C13 | C20 | sing | 1.43Å | 1.42Å | |
| F18 | C16 | sing | 1.40Å | 1.40Å | |
| F17 | C16 | sing | 1.40Å | 1.41Å | |
| C16 | F19 | sing | 1.40Å | 1.40Å | |
| C20 | N21 | trip | 1.14Å | 1.13Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C23 | C25 | 119.7° | 120.3° |
| F24 | C23 | C22 | 119.4° | 120.3° |
| O26 | C25 | C23 | 120.4° | 119.9° |
| O26 | C25 | N5 | 120.6° | 119.9° |
| C25 | C23 | C22 | 120.9° | 119.4° |
| C23 | C25 | N5 | 119.0° | 120.1° |
| C23 | C22 | C7 | 119.0° | 119.2° |
| C23 | C22 | H4 | 120.5° | 120.4° |
| C25 | N5 | C4 | 120.0° | 119.6° |
| C25 | N5 | C6 | 120.8° | 120.8° |
| C22 | C7 | C6 | 119.0° | 119.8° |
| C22 | C7 | N8 | 122.0° | 120.0° |
| C7 | C22 | H4 | 120.5° | 120.4° |
| C4 | N5 | C6 | 119.1° | 119.6° |
| N5 | C4 | C2 | 104.1° | 109.4° |
| N5 | C4 | H1 | 110.8° | 109.5° |
| N5 | C4 | H2 | 110.8° | 109.4° |
| N5 | C6 | C7 | 121.3° | 120.7° |
| N5 | C6 | H3 | 119.3° | 119.7° |
| C4 | C2 | F3 | 112.2° | 109.5° |
| C4 | C2 | F1 | 110.7° | 109.5° |
| C2 | C4 | H1 | 110.8° | 109.5° |
| C2 | C4 | H2 | 110.8° | 109.5° |
| C4 | C2 | H5 | 105.9° | 109.4° |
| F3 | C2 | F1 | 112.5° | 109.5° |
| F3 | C2 | H5 | 107.6° | 109.5° |
| F1 | C2 | H5 | 107.5° | 109.5° |
| C6 | C7 | N8 | 119.0° | 120.1° |
| C7 | C6 | H3 | 119.3° | 119.6° |
| C7 | N8 | C9 | 118.5° | 120.0° |
| C7 | N8 | H6 | 120.7° | 120.0° |
| N8 | C9 | O10 | 119.6° | 120.0° |
| N8 | C9 | C11 | 124.0° | 120.0° |
| C9 | N8 | H6 | 120.7° | 120.0° |
| O10 | C9 | C11 | 116.3° | 120.0° |
| C9 | C11 | S15 | 122.1° | 125.1° |
| C9 | C11 | C12 | 127.3° | 125.1° |
| S15 | C11 | C12 | 110.5° | 109.9° |
| C11 | S15 | C14 | 91.8° | 91.9° |
| C11 | C12 | C13 | 112.7° | 113.6° |
| C11 | C12 | H7 | 123.7° | 123.2° |
| S15 | C14 | C13 | 110.2° | 110.5° |
| S15 | C14 | C16 | 124.6° | 124.7° |
| C12 | C13 | C14 | 114.8° | 114.1° |
| C12 | C13 | C20 | 123.1° | 123.0° |
| C13 | C12 | H7 | 123.7° | 123.2° |
| C13 | C14 | C16 | 125.2° | 124.7° |
| C14 | C13 | C20 | 122.1° | 123.0° |
| C14 | C16 | F18 | 108.3° | 109.5° |
| C14 | C16 | F17 | 110.3° | 109.5° |
| C14 | C16 | F19 | 109.1° | 109.5° |
| C13 | C20 | N21 | 177.3° | 179.9° |
| F18 | C16 | F17 | 111.3° | 109.4° |
| F18 | C16 | F19 | 108.9° | 109.5° |
| F17 | C16 | F19 | 108.9° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C23 | C25 | O26 | 0.0° | 0.3° |
| F24 | C23 | C25 | C22 | 179.5° | 179.8° |
| F24 | C23 | C25 | N5 | 180.0° | 180.0° |
| F24 | C23 | C22 | C7 | 179.5° | 180.0° |
| F24 | C23 | C22 | H4 | 0.5° | 0.0° |
| O26 | C25 | C23 | N5 | 180.0° | 179.7° |
| O26 | C25 | C23 | C22 | 179.5° | 179.9° |
| O26 | C25 | N5 | C4 | 1.5° | 0.3° |
| O26 | C25 | N5 | C6 | 179.1° | 179.7° |
| C25 | C23 | C22 | C7 | 0.0° | 0.2° |
| C23 | C25 | N5 | C4 | 178.5° | 180.0° |
| C23 | C25 | N5 | C6 | 0.9° | 0.0° |
| C25 | C23 | C22 | H4 | 180.0° | 179.8° |
| C22 | C23 | C25 | N5 | 0.5° | 0.2° |
| C23 | C22 | C7 | H4 | 180.0° | 180.0° |
| C23 | C22 | C7 | C6 | 0.1° | 0.1° |
| C23 | C22 | C7 | N8 | 179.3° | 180.0° |
| C25 | N5 | C4 | C6 | 177.7° | 180.0° |
| C25 | N5 | C4 | C2 | 84.1° | 90.0° |
| C25 | N5 | C6 | C7 | 0.8° | 0.3° |
| C25 | N5 | C4 | H1 | 156.8° | 150.0° |
| C25 | N5 | C4 | H2 | 35.1° | 29.9° |
| C25 | N5 | C6 | H3 | 179.2° | 180.0° |
| C22 | C7 | C6 | N5 | 0.2° | 0.3° |
| C22 | C7 | C6 | N8 | 179.4° | 180.0° |
| C22 | C7 | N8 | C9 | 60.3° | 57.5° |
| C22 | C7 | C6 | H3 | 179.7° | 180.0° |
| C22 | C7 | N8 | H6 | 119.7° | 122.6° |
| N5 | C4 | C2 | H1 | 119.1° | 120.0° |
| N5 | C4 | C2 | H2 | 119.1° | 120.0° |
| N5 | C4 | C2 | F3 | 141.8° | 60.0° |
| N5 | C4 | C2 | F1 | 91.6° | 60.0° |
| C4 | N5 | C6 | C7 | 178.4° | 179.7° |
| N5 | C4 | H1 | H2 | 122.5° | 120.0° |
| C4 | N5 | C6 | H3 | 1.6° | 0.0° |
| N5 | C4 | C2 | H5 | 24.6° | 180.0° |
| C6 | N5 | C4 | C2 | 93.6° | 90.0° |
| N5 | C6 | C7 | H3 | 180.0° | 179.7° |
| N5 | C6 | C7 | N8 | 179.7° | 179.7° |
| C6 | N5 | C4 | H1 | 25.5° | 30.0° |
| C6 | N5 | C4 | H2 | 147.2° | 150.0° |
| C4 | C2 | F3 | F1 | 125.6° | 120.0° |
| C4 | C2 | F3 | H5 | 116.1° | 119.9° |
| C4 | C2 | F1 | H5 | 115.3° | 120.0° |
| C2 | C4 | H1 | H2 | 122.5° | 120.1° |
| F3 | C2 | F1 | H5 | 118.3° | 120.0° |
| F3 | C2 | C4 | H1 | 99.1° | 180.0° |
| F3 | C2 | C4 | H2 | 22.6° | 60.0° |
| F1 | C2 | C4 | H1 | 27.5° | 60.0° |
| F1 | C2 | C4 | H2 | 149.3° | 180.0° |
| C6 | C7 | N8 | C9 | 119.1° | 122.5° |
| C6 | C7 | C22 | H4 | 179.9° | 180.0° |
| C6 | C7 | N8 | H6 | 60.9° | 57.4° |
| C7 | N8 | C9 | H6 | 180.0° | 179.9° |
| C7 | N8 | C9 | O10 | 0.4° | 4.8° |
| C7 | N8 | C9 | C11 | 177.5° | 175.2° |
| N8 | C7 | C6 | H3 | 0.3° | 0.0° |
| N8 | C7 | C22 | H4 | 0.7° | 0.0° |
| N8 | C9 | O10 | C11 | 177.3° | 180.0° |
| N8 | C9 | C11 | S15 | 168.2° | 0.0° |
| N8 | C9 | C11 | C12 | 15.5° | 180.0° |
| O10 | C9 | C11 | S15 | 14.6° | 180.0° |
| O10 | C9 | C11 | C12 | 161.8° | 0.0° |
| O10 | C9 | N8 | H6 | 179.6° | 175.3° |
| C9 | C11 | S15 | C12 | 176.9° | 180.0° |
| C9 | C11 | S15 | C14 | 177.6° | 180.0° |
| C9 | C11 | C12 | C13 | 177.7° | 179.9° |
| C11 | C9 | N8 | H6 | 2.5° | 4.7° |
| C9 | C11 | C12 | H7 | 2.2° | 0.1° |
| S15 | C11 | C12 | C13 | 1.0° | 0.1° |
| C11 | S15 | C14 | C13 | 0.1° | 0.1° |
| C11 | S15 | C14 | C16 | 180.0° | 179.9° |
| S15 | C11 | C12 | H7 | 178.9° | 179.9° |
| C12 | C11 | S15 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.2° |
| C11 | C12 | C13 | C20 | 179.0° | 180.0° |
| S15 | C14 | C13 | C12 | 0.4° | 0.2° |
| S15 | C14 | C13 | C16 | 179.8° | 180.0° |
| S15 | C14 | C13 | C20 | 179.5° | 180.0° |
| S15 | C14 | C16 | F18 | 107.4° | 150.0° |
| S15 | C14 | C16 | F17 | 14.7° | 30.0° |
| S15 | C14 | C16 | F19 | 134.2° | 90.0° |
| C12 | C13 | C14 | C20 | 179.9° | 179.8° |
| C12 | C13 | C14 | C16 | 179.4° | 179.8° |
| C12 | C13 | C20 | N21 | 176.8° | 38.0° |
| C13 | C14 | C16 | F18 | 72.8° | 30.0° |
| C13 | C14 | C16 | F17 | 165.2° | 150.0° |
| C13 | C14 | C16 | F19 | 45.6° | 90.0° |
| C14 | C13 | C20 | N21 | 3.3° | 141.8° |
| C14 | C13 | C12 | H7 | 179.0° | 179.8° |
| C16 | C14 | C13 | C20 | 0.6° | 0.0° |
| C14 | C16 | F18 | F17 | 121.4° | 120.0° |
| C14 | C16 | F18 | F19 | 118.6° | 120.0° |
| C14 | C16 | F17 | F19 | 119.7° | 120.0° |
| C20 | C13 | C12 | H7 | 1.1° | 0.0° |
| F18 | C16 | F17 | F19 | 120.0° | 120.0° |
| H1 | C4 | C2 | H5 | 143.8° | 60.1° |
| H2 | C4 | C2 | H5 | 94.5° | 60.0° |
