A1AR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C20 | sing | 1.40Å | 1.32Å | |
| F2 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | F3 | sing | 1.40Å | 1.32Å | |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O3 | C15 | doub | 1.21Å | 1.25Å | |
| C15 | O4 | sing | 1.34Å | 1.25Å | |
| C13 | C1 | sing | 1.51Å | 1.51Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.39Å | 1.42Å | |
| C12 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| N2 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C20 | F2 | 104.6° | 109.5° |
| F1 | C20 | F3 | 106.2° | 109.4° |
| F1 | C20 | C19 | 112.7° | 109.5° |
| F2 | C20 | F3 | 106.4° | 109.5° |
| F2 | C20 | C19 | 113.1° | 109.5° |
| F3 | C20 | C19 | 113.2° | 109.5° |
| C20 | C19 | C21 | 119.7° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C21 | C19 | C18 | 120.0° | 120.0° |
| C19 | C21 | C22 | 119.8° | 120.0° |
| C19 | C21 | H8 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C19 | C18 | H7 | 120.1° | 120.0° |
| C21 | C22 | C16 | 121.3° | 120.0° |
| C22 | C21 | H8 | 120.1° | 120.0° |
| C21 | C22 | H10 | 119.4° | 120.0° |
| C18 | C17 | C16 | 121.0° | 120.0° |
| C17 | C18 | H7 | 120.1° | 120.0° |
| C18 | C17 | H9 | 119.5° | 120.0° |
| C22 | C16 | C17 | 118.1° | 120.0° |
| C22 | C16 | C14 | 119.6° | 120.0° |
| C16 | C22 | H10 | 119.4° | 120.0° |
| C17 | C16 | C14 | 122.2° | 120.0° |
| C16 | C17 | H9 | 119.5° | 120.0° |
| C16 | C14 | C15 | 109.3° | 109.5° |
| C16 | C14 | C13 | 112.5° | 109.5° |
| C16 | C14 | H6 | 107.7° | 109.5° |
| C15 | C14 | C13 | 111.9° | 109.5° |
| C14 | C15 | O3 | 118.1° | 120.0° |
| C14 | C15 | O4 | 118.2° | 119.9° |
| C15 | C14 | H6 | 107.5° | 109.5° |
| C14 | C13 | C1 | 112.0° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C14 | C13 | H5 | 108.9° | 109.5° |
| C13 | C14 | H6 | 107.7° | 109.5° |
| O3 | C15 | O4 | 123.7° | 120.0° |
| C15 | O4 | H18 | 109.5° | 117.0° |
| C13 | C1 | O1 | 121.6° | 120.0° |
| C13 | C1 | N1 | 115.4° | 120.0° |
| C1 | C13 | H4 | 108.8° | 109.4° |
| C1 | C13 | H5 | 108.8° | 109.5° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| C1 | N1 | C2 | 127.7° | 120.0° |
| C1 | N1 | H17 | 116.1° | 120.0° |
| N1 | C2 | C12 | 121.0° | 119.9° |
| N1 | C2 | C3 | 119.7° | 119.9° |
| C2 | N1 | H17 | 116.1° | 120.0° |
| C2 | C12 | C11 | 120.3° | 120.0° |
| C12 | C2 | C3 | 119.2° | 120.2° |
| C2 | C12 | H14 | 119.9° | 120.0° |
| C12 | C11 | C5 | 120.8° | 120.0° |
| C12 | C11 | H3 | 119.6° | 120.0° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C11 | C5 | C4 | 118.5° | 119.8° |
| C11 | C5 | C6 | 121.5° | 120.1° |
| C5 | C11 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C4 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | H2 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | O2 | 120.7° | 120.0° |
| C8 | N2 | C7 | 107.2° | 109.2° |
| N2 | C8 | C9 | 111.2° | 108.3° |
| N2 | C8 | H15 | 124.4° | 125.9° |
| N2 | C7 | C6 | 124.9° | 125.9° |
| N2 | C7 | N3 | 109.0° | 108.2° |
| C7 | C6 | O2 | 118.6° | 120.0° |
| C6 | C7 | N3 | 126.0° | 125.9° |
| C8 | C9 | N3 | 105.4° | 107.2° |
| C9 | C8 | H15 | 124.4° | 125.8° |
| C8 | C9 | H16 | 127.3° | 126.4° |
| C7 | N3 | C9 | 107.2° | 107.1° |
| C7 | N3 | C10 | 127.9° | 126.5° |
| C9 | N3 | C10 | 124.9° | 126.4° |
| N3 | C9 | H16 | 127.3° | 126.4° |
| N3 | C10 | H11 | 109.5° | 109.4° |
| N3 | C10 | H12 | 109.4° | 109.5° |
| N3 | C10 | H13 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C20 | F2 | F3 | 112.1° | 120.0° |
| F1 | C20 | F2 | C19 | 123.0° | 120.0° |
| F1 | C20 | F3 | C19 | 124.2° | 120.0° |
| F1 | C20 | C19 | C21 | 49.3° | 150.0° |
| F1 | C20 | C19 | C18 | 130.9° | 29.8° |
| F2 | C20 | F3 | C19 | 124.8° | 120.0° |
| F2 | C20 | C19 | C21 | 69.0° | 30.0° |
| F2 | C20 | C19 | C18 | 110.7° | 149.8° |
| F3 | C20 | C19 | C21 | 169.9° | 90.1° |
| F3 | C20 | C19 | C18 | 10.4° | 90.2° |
| C20 | C19 | C21 | C18 | 179.7° | 179.8° |
| C20 | C19 | C21 | C22 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 0.0° | 0.0° |
| C20 | C19 | C21 | H8 | 0.1° | 0.1° |
| C19 | C21 | C22 | H8 | 180.0° | 179.9° |
| C21 | C19 | C18 | C17 | 0.3° | 0.2° |
| C19 | C21 | C22 | C16 | 0.1° | 0.0° |
| C21 | C19 | C18 | H7 | 179.7° | 179.8° |
| C19 | C21 | C22 | H10 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 0.2° | 0.2° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | C21 | H8 | 179.8° | 179.7° |
| C19 | C18 | C17 | H9 | 179.9° | 179.9° |
| C21 | C22 | C16 | H10 | 180.0° | 180.0° |
| C21 | C22 | C16 | C17 | 0.2° | 0.2° |
| C21 | C22 | C16 | C14 | 179.9° | 180.0° |
| C18 | C17 | C16 | C22 | 0.1° | 0.2° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | C14 | 180.0° | 180.0° |
| C22 | C16 | C17 | C14 | 179.9° | 179.8° |
| C22 | C16 | C14 | C15 | 87.8° | 59.7° |
| C22 | C16 | C14 | C13 | 147.2° | 60.3° |
| C22 | C16 | C14 | H6 | 28.7° | 179.7° |
| C16 | C22 | C21 | H8 | 179.9° | 180.0° |
| C22 | C16 | C17 | H9 | 179.9° | 179.7° |
| C17 | C16 | C14 | C15 | 92.1° | 120.1° |
| C17 | C16 | C14 | C13 | 32.9° | 120.0° |
| C17 | C16 | C14 | H6 | 151.4° | 0.0° |
| C16 | C17 | C18 | H7 | 179.9° | 180.0° |
| C17 | C16 | C22 | H10 | 179.8° | 179.8° |
| C16 | C14 | C15 | C13 | 125.3° | 120.0° |
| C16 | C14 | C15 | H6 | 116.6° | 120.0° |
| C16 | C14 | C13 | H6 | 118.5° | 120.0° |
| C16 | C14 | C15 | O3 | 67.8° | 120.0° |
| C16 | C14 | C15 | O4 | 111.2° | 60.0° |
| C16 | C14 | C13 | C1 | 155.4° | 175.0° |
| C16 | C14 | C13 | H4 | 35.0° | 65.0° |
| C16 | C14 | C13 | H5 | 84.3° | 55.0° |
| C14 | C16 | C17 | H9 | 0.0° | 0.1° |
| C14 | C16 | C22 | H10 | 0.1° | 0.0° |
| C15 | C14 | C13 | H6 | 117.9° | 120.0° |
| C14 | C15 | O3 | O4 | 179.0° | 179.9° |
| C15 | C14 | C13 | C1 | 81.1° | 65.0° |
| C15 | C14 | C13 | H4 | 158.5° | 55.0° |
| C15 | C14 | C13 | H5 | 39.3° | 175.1° |
| C14 | C15 | O4 | H18 | 179.0° | 179.9° |
| C13 | C14 | C15 | O3 | 166.9° | 0.0° |
| C13 | C14 | C15 | O4 | 14.1° | 180.0° |
| C14 | C13 | C1 | H4 | 120.4° | 120.0° |
| C14 | C13 | C1 | H5 | 120.4° | 120.0° |
| C14 | C13 | C1 | O1 | 11.1° | 0.2° |
| C14 | C13 | C1 | N1 | 169.4° | 180.0° |
| C14 | C13 | H4 | H5 | 118.9° | 120.0° |
| O3 | C15 | C14 | H6 | 48.8° | 120.0° |
| O3 | C15 | O4 | H18 | 0.0° | 0.0° |
| O4 | C15 | C14 | H6 | 132.1° | 60.0° |
| C13 | C1 | O1 | N1 | 179.5° | 179.8° |
| C13 | C1 | N1 | C2 | 173.4° | 175.6° |
| C1 | C13 | H4 | H5 | 118.9° | 120.0° |
| C1 | C13 | C14 | H6 | 36.8° | 55.0° |
| C13 | C1 | N1 | H17 | 6.7° | 4.4° |
| O1 | C1 | N1 | C2 | 6.2° | 4.2° |
| O1 | C1 | C13 | H4 | 109.3° | 119.7° |
| O1 | C1 | C13 | H5 | 131.5° | 120.2° |
| O1 | C1 | N1 | H17 | 173.8° | 175.8° |
| C1 | N1 | C2 | H17 | 180.0° | 180.0° |
| C1 | N1 | C2 | C12 | 15.4° | 35.0° |
| C1 | N1 | C2 | C3 | 167.9° | 144.8° |
| N1 | C1 | C13 | H4 | 70.3° | 60.0° |
| N1 | C1 | C13 | H5 | 49.0° | 60.0° |
| N1 | C2 | C12 | C3 | 176.7° | 179.8° |
| N1 | C2 | C12 | C11 | 179.1° | 179.7° |
| N1 | C2 | C3 | C4 | 179.0° | 179.8° |
| N1 | C2 | C3 | H1 | 0.9° | 0.3° |
| N1 | C2 | C12 | H14 | 0.9° | 0.2° |
| C2 | C12 | C11 | H14 | 180.0° | 179.9° |
| C2 | C12 | C11 | C5 | 0.7° | 0.1° |
| C12 | C2 | C3 | C4 | 2.3° | 0.0° |
| C12 | C2 | C3 | H1 | 177.7° | 180.0° |
| C2 | C12 | C11 | H3 | 179.3° | 180.0° |
| C12 | C2 | N1 | H17 | 164.7° | 145.0° |
| C11 | C12 | C2 | C3 | 2.4° | 0.1° |
| C12 | C11 | C5 | H3 | 180.0° | 179.9° |
| C12 | C11 | C5 | C4 | 3.8° | 0.1° |
| C12 | C11 | C5 | C6 | 178.6° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C2 | C12 | H14 | 177.6° | 180.0° |
| C3 | C2 | N1 | H17 | 12.0° | 35.2° |
| C11 | C5 | C4 | C3 | 3.9° | 0.0° |
| C11 | C5 | C4 | C6 | 174.9° | 180.0° |
| C11 | C5 | C6 | C7 | 31.8° | 174.6° |
| C11 | C5 | C6 | O2 | 154.3° | 5.3° |
| C11 | C5 | C4 | H2 | 176.1° | 180.0° |
| C5 | C11 | C12 | H14 | 179.3° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 153.5° | 5.4° |
| C4 | C5 | C6 | O2 | 20.4° | 174.7° |
| C5 | C4 | C3 | H1 | 179.1° | 180.0° |
| C4 | C5 | C11 | H3 | 176.2° | 180.0° |
| C5 | C6 | C7 | N2 | 2.9° | 4.8° |
| C5 | C6 | C7 | O2 | 174.0° | 180.0° |
| C5 | C6 | C7 | N3 | 176.3° | 174.8° |
| C6 | C5 | C4 | H2 | 1.2° | 0.0° |
| C6 | C5 | C11 | H3 | 1.4° | 0.0° |
| C8 | N2 | C7 | C6 | 179.8° | 180.0° |
| N2 | C8 | C9 | H15 | 180.0° | 180.0° |
| C8 | N2 | C7 | N3 | 0.5° | 0.3° |
| N2 | C8 | C9 | N3 | 0.2° | 0.1° |
| N2 | C8 | C9 | H16 | 179.8° | 180.0° |
| N2 | C7 | C6 | N3 | 179.2° | 179.6° |
| N2 | C7 | C6 | O2 | 171.1° | 175.2° |
| C7 | N2 | C8 | C9 | 0.5° | 0.1° |
| N2 | C7 | N3 | C9 | 0.4° | 0.3° |
| N2 | C7 | N3 | C10 | 179.4° | 179.7° |
| C7 | N2 | C8 | H15 | 179.5° | 179.8° |
| C6 | C7 | N3 | C9 | 179.7° | 180.0° |
| C6 | C7 | N3 | C10 | 0.1° | 0.0° |
| O2 | C6 | C7 | N3 | 9.7° | 5.2° |
| C8 | C9 | N3 | C7 | 0.1° | 0.2° |
| C8 | C9 | N3 | H16 | 180.0° | 179.9° |
| C8 | C9 | N3 | C10 | 179.7° | 179.8° |
| C7 | N3 | C9 | C10 | 179.8° | 180.0° |
| C7 | N3 | C10 | H11 | 180.0° | 90.0° |
| C7 | N3 | C10 | H12 | 60.0° | 150.0° |
| C7 | N3 | C10 | H13 | 60.0° | 30.0° |
| C7 | N3 | C9 | H16 | 179.9° | 179.8° |
| C9 | N3 | C10 | H11 | 0.3° | 90.0° |
| C9 | N3 | C10 | H12 | 119.7° | 29.9° |
| C9 | N3 | C10 | H13 | 120.3° | 150.0° |
| N3 | C9 | C8 | H15 | 179.7° | 180.0° |
| N3 | C10 | H11 | H12 | 120.0° | 120.0° |
| N3 | C10 | H11 | H13 | 120.0° | 119.9° |
| N3 | C10 | H12 | H13 | 120.0° | 120.0° |
| C10 | N3 | C9 | H16 | 0.3° | 0.2° |
| H1 | C3 | C4 | H2 | 0.9° | 0.0° |
| H3 | C11 | C12 | H14 | 0.7° | 0.0° |
| H4 | C13 | C14 | H6 | 83.5° | 175.0° |
| H5 | C13 | C14 | H6 | 157.2° | 65.0° |
| H7 | C18 | C17 | H9 | 0.1° | 0.1° |
| H8 | C21 | C22 | H10 | 0.1° | 0.0° |
| H11 | C10 | H12 | H13 | 120.0° | 120.1° |
| H15 | C8 | C9 | H16 | 0.3° | 0.0° |
