A1A40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | F24 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | F10 | sing | 1.35Å | 1.36Å | |
| C8 | F9 | sing | 1.35Å | 1.34Å | |
| C11 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.47Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | F23 | sing | 1.35Å | 1.37Å | |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.74Å | Aromatic |
| S18 | C19 | sing | 1.75Å | 1.75Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.50Å | |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| C20 | O22 | sing | 1.35Å | 1.31Å | |
| C6 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H29 | sing | 1.08Å | 1.08Å | |
| C16 | H31 | sing | 1.08Å | 1.08Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| O22 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 116.2° | 117.0° |
| O2 | C1 | H25 | 109.5° | 109.5° |
| O2 | C1 | H26 | 109.5° | 109.5° |
| O2 | C1 | H27 | 109.5° | 109.4° |
| O2 | C3 | C8 | 123.2° | 120.0° |
| O2 | C3 | C4 | 118.7° | 119.9° |
| C8 | C3 | C4 | 118.0° | 120.0° |
| C3 | C8 | C7 | 120.5° | 120.2° |
| C3 | C8 | F9 | 119.9° | 119.9° |
| C3 | C4 | C5 | 121.9° | 119.8° |
| C3 | C4 | F24 | 118.8° | 120.1° |
| C5 | C4 | F24 | 119.3° | 120.1° |
| C4 | C5 | C6 | 118.5° | 119.8° |
| C4 | C5 | C11 | 121.9° | 120.1° |
| C6 | C5 | C11 | 119.5° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | H28 | 120.2° | 120.0° |
| C5 | C11 | C19 | 126.9° | 123.0° |
| C5 | C11 | C12 | 120.2° | 123.0° |
| C6 | C7 | C8 | 121.4° | 120.1° |
| C6 | C7 | F10 | 119.9° | 119.9° |
| C7 | C6 | H28 | 120.2° | 120.0° |
| C8 | C7 | F10 | 118.7° | 120.0° |
| C7 | C8 | F9 | 119.5° | 119.8° |
| C19 | C11 | C12 | 112.7° | 114.0° |
| C11 | C19 | S18 | 112.4° | 111.0° |
| C11 | C19 | C20 | 129.7° | 124.5° |
| C11 | C12 | C17 | 111.1° | 112.1° |
| C11 | C12 | C13 | 130.7° | 128.9° |
| C17 | C12 | C13 | 118.2° | 118.9° |
| C12 | C17 | C16 | 121.6° | 119.6° |
| C12 | C17 | S18 | 112.3° | 110.3° |
| C12 | C13 | C14 | 121.2° | 120.6° |
| C12 | C13 | H29 | 119.4° | 119.7° |
| C13 | C14 | C15 | 118.4° | 120.5° |
| C14 | C13 | H29 | 119.4° | 119.7° |
| C13 | C14 | H30 | 120.8° | 119.8° |
| C14 | C15 | C16 | 123.6° | 120.1° |
| C14 | C15 | F23 | 118.3° | 119.9° |
| C15 | C14 | H30 | 120.8° | 119.7° |
| C16 | C15 | F23 | 118.0° | 119.9° |
| C15 | C16 | C17 | 117.1° | 120.3° |
| C15 | C16 | H31 | 121.5° | 119.9° |
| C16 | C17 | S18 | 126.2° | 130.1° |
| C17 | C16 | H31 | 121.5° | 119.9° |
| C17 | S18 | C19 | 91.6° | 92.6° |
| S18 | C19 | C20 | 117.7° | 124.5° |
| C19 | C20 | O21 | 121.9° | 120.0° |
| C19 | C20 | O22 | 117.3° | 120.0° |
| O21 | C20 | O22 | 120.4° | 120.1° |
| C20 | O22 | H32 | 109.5° | 114.0° |
| H25 | C1 | H26 | 109.5° | 109.5° |
| H25 | C1 | H27 | 109.4° | 109.4° |
| H26 | C1 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C8 | 101.4° | 90.0° |
| C1 | O2 | C3 | C4 | 81.3° | 90.0° |
| O2 | C1 | H25 | H26 | 120.0° | 120.0° |
| O2 | C1 | H25 | H27 | 120.0° | 119.9° |
| O2 | C1 | H26 | H27 | 120.0° | 120.0° |
| O2 | C3 | C8 | C4 | 177.3° | 180.0° |
| O2 | C3 | C4 | C5 | 177.1° | 180.0° |
| O2 | C3 | C4 | F24 | 3.8° | 0.2° |
| O2 | C3 | C8 | C7 | 177.8° | 179.5° |
| O2 | C3 | C8 | F9 | 3.7° | 0.2° |
| C3 | O2 | C1 | H25 | 180.0° | 60.0° |
| C3 | O2 | C1 | H26 | 60.0° | 60.1° |
| C3 | O2 | C1 | H27 | 60.0° | 179.9° |
| C8 | C3 | C4 | C5 | 0.4° | 0.0° |
| C8 | C3 | C4 | F24 | 178.8° | 179.7° |
| C3 | C8 | C7 | C6 | 0.4° | 0.7° |
| C3 | C8 | C7 | F9 | 178.6° | 179.3° |
| C3 | C8 | C7 | F10 | 177.0° | 179.3° |
| C3 | C4 | C5 | F24 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 1.2° | 0.2° |
| C3 | C4 | C5 | C11 | 174.1° | 179.7° |
| C4 | C3 | C8 | C7 | 0.4° | 0.5° |
| C4 | C3 | C8 | F9 | 179.0° | 179.8° |
| C4 | C5 | C6 | C11 | 175.4° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C11 | C19 | 63.2° | 90.0° |
| C4 | C5 | C11 | C12 | 112.2° | 90.1° |
| C4 | C5 | C6 | H28 | 178.8° | 179.6° |
| F24 | C4 | C5 | C6 | 177.9° | 180.0° |
| F24 | C4 | C5 | C11 | 6.7° | 0.0° |
| C5 | C6 | C7 | H28 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.5° | 0.5° |
| C5 | C6 | C7 | F10 | 177.8° | 179.6° |
| C6 | C5 | C11 | C19 | 121.5° | 90.0° |
| C6 | C5 | C11 | C12 | 63.1° | 90.0° |
| C11 | C5 | C6 | C7 | 174.2° | 180.0° |
| C5 | C11 | C19 | C12 | 175.7° | 179.9° |
| C5 | C11 | C12 | C17 | 174.6° | 179.3° |
| C5 | C11 | C12 | C13 | 2.6° | 0.8° |
| C5 | C11 | C19 | S18 | 174.6° | 178.8° |
| C5 | C11 | C19 | C20 | 0.3° | 0.1° |
| C11 | C5 | C6 | H28 | 5.8° | 0.5° |
| C6 | C7 | C8 | F10 | 177.4° | 180.0° |
| C6 | C7 | C8 | F9 | 178.9° | 180.0° |
| C8 | C7 | C6 | H28 | 179.5° | 180.0° |
| F10 | C7 | C8 | F9 | 1.6° | 0.0° |
| F10 | C7 | C6 | H28 | 2.2° | 0.0° |
| C19 | C11 | C12 | C17 | 1.3° | 0.6° |
| C19 | C11 | C12 | C13 | 178.6° | 179.3° |
| C11 | C19 | S18 | C17 | 0.4° | 1.1° |
| C11 | C19 | S18 | C20 | 175.5° | 178.8° |
| C11 | C19 | C20 | O21 | 16.7° | 0.0° |
| C11 | C19 | C20 | O22 | 170.3° | 180.0° |
| C11 | C12 | C17 | C13 | 177.7° | 179.9° |
| C11 | C12 | C13 | C14 | 176.6° | 180.0° |
| C11 | C12 | C17 | C16 | 177.5° | 179.5° |
| C11 | C12 | C17 | S18 | 1.0° | 0.2° |
| C12 | C11 | C19 | S18 | 1.0° | 1.2° |
| C12 | C11 | C19 | C20 | 175.9° | 180.0° |
| C11 | C12 | C13 | H29 | 3.4° | 0.2° |
| C17 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C17 | C16 | C15 | 0.1° | 0.8° |
| C12 | C17 | C16 | S18 | 178.3° | 179.1° |
| C12 | C17 | S18 | C19 | 0.4° | 0.7° |
| C17 | C12 | C13 | H29 | 179.5° | 179.7° |
| C12 | C17 | C16 | H31 | 179.9° | 180.0° |
| C12 | C13 | C14 | H29 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.8° | 0.2° |
| C13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C13 | C12 | C17 | S18 | 178.7° | 179.9° |
| C12 | C13 | C14 | H30 | 179.2° | 179.7° |
| C13 | C14 | C15 | H30 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | F23 | 177.0° | 180.0° |
| C14 | C15 | C16 | F23 | 177.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.6° |
| C15 | C14 | C13 | H29 | 179.2° | 180.0° |
| C14 | C15 | C16 | H31 | 179.5° | 179.8° |
| C15 | C16 | C17 | H31 | 180.0° | 179.2° |
| C15 | C16 | C17 | S18 | 178.4° | 180.0° |
| C16 | C15 | C14 | H30 | 179.2° | 180.0° |
| F23 | C15 | C16 | C17 | 177.3° | 179.5° |
| F23 | C15 | C16 | H31 | 2.7° | 0.3° |
| F23 | C15 | C14 | H30 | 3.0° | 0.1° |
| C16 | C17 | S18 | C19 | 178.1° | 179.9° |
| C17 | S18 | C19 | C20 | 175.9° | 179.9° |
| S18 | C17 | C16 | H31 | 1.6° | 0.9° |
| S18 | C19 | C20 | O21 | 168.6° | 178.7° |
| S18 | C19 | C20 | O22 | 4.4° | 1.3° |
| C19 | C20 | O21 | O22 | 172.8° | 180.0° |
| C19 | C20 | O22 | H32 | 173.1° | 180.0° |
| O21 | C20 | O22 | H32 | 0.0° | 0.1° |
| H29 | C13 | C14 | H30 | 0.8° | 0.1° |
| H25 | C1 | H26 | H27 | 120.0° | 120.0° |
