A1AEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.46Å | |
| C13 | C10 | sing | 1.46Å | 1.43Å | |
| C11 | O3 | doub | 1.22Å | 1.24Å | |
| C11 | N3 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | doub | 1.30Å | 1.30Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O5 | C21 | doub | 1.21Å | 1.25Å | |
| O4 | C21 | sing | 1.34Å | 1.25Å | |
| N3 | N2 | sing | 1.40Å | 1.37Å | |
| C21 | C3 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C6 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C1 | C4 | sing | 1.55Å | 1.53Å | |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | F1 | sing | 1.35Å | 1.36Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.6° | 120.7° |
| C16 | C15 | C14 | 120.1° | 120.8° |
| C16 | C15 | H13 | 120.0° | 119.6° |
| C15 | C16 | H14 | 119.7° | 119.7° |
| C16 | C17 | C12 | 120.2° | 119.6° |
| C16 | C17 | H15 | 119.9° | 120.2° |
| C17 | C16 | H14 | 119.7° | 119.7° |
| C15 | C14 | C13 | 119.9° | 119.6° |
| C14 | C15 | H13 | 119.9° | 119.6° |
| C15 | C14 | H12 | 120.1° | 120.2° |
| C17 | C12 | C13 | 119.3° | 119.9° |
| C17 | C12 | C11 | 121.0° | 121.9° |
| C12 | C17 | H15 | 119.9° | 120.2° |
| C14 | C13 | C12 | 119.9° | 119.6° |
| C14 | C13 | C10 | 121.6° | 121.8° |
| C13 | C14 | H12 | 120.0° | 120.2° |
| C13 | C12 | C11 | 119.7° | 118.2° |
| C12 | C13 | C10 | 118.5° | 118.6° |
| C12 | C11 | O3 | 124.4° | 120.7° |
| C12 | C11 | N3 | 114.9° | 118.7° |
| C13 | C10 | C9 | 121.5° | 120.0° |
| C13 | C10 | N2 | 121.5° | 120.0° |
| O3 | C11 | N3 | 120.7° | 120.6° |
| C11 | N3 | N2 | 126.0° | 121.8° |
| C11 | N3 | H11 | 117.0° | 119.1° |
| C9 | C10 | N2 | 117.0° | 120.0° |
| C10 | C9 | C8 | 110.0° | 109.5° |
| C10 | C9 | H10 | 109.3° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.4° |
| C10 | N2 | N3 | 119.4° | 122.7° |
| C9 | C8 | C7 | 120.9° | 119.9° |
| C9 | C8 | C18 | 120.6° | 119.9° |
| C8 | C9 | H10 | 109.3° | 109.5° |
| C8 | C9 | H9 | 109.3° | 109.4° |
| O5 | C21 | O4 | 125.4° | 120.0° |
| O5 | C21 | C3 | 119.2° | 120.0° |
| O4 | C21 | C3 | 115.4° | 120.0° |
| C21 | O4 | H18 | 109.5° | 117.0° |
| N2 | N3 | H11 | 117.0° | 119.1° |
| C21 | C3 | N1 | 113.2° | 109.9° |
| C21 | C3 | C2 | 112.5° | 109.6° |
| C21 | C3 | H5 | 109.4° | 109.9° |
| C7 | C8 | C18 | 118.4° | 120.2° |
| C8 | C7 | C6 | 121.5° | 119.9° |
| C8 | C7 | H8 | 119.3° | 120.0° |
| C8 | C18 | C19 | 121.6° | 120.3° |
| C8 | C18 | H16 | 119.2° | 119.8° |
| C7 | C6 | C5 | 121.2° | 120.2° |
| C7 | C6 | C20 | 117.6° | 119.6° |
| C6 | C7 | H8 | 119.2° | 120.1° |
| O1 | C1 | C2 | 111.8° | 111.0° |
| O1 | C1 | C4 | 108.1° | 110.8° |
| O1 | C1 | H2 | 112.4° | 110.9° |
| C1 | O1 | H1 | 109.5° | 113.9° |
| N1 | C3 | C2 | 102.0° | 107.2° |
| C3 | N1 | C5 | 120.6° | 125.6° |
| C3 | N1 | C4 | 113.0° | 108.7° |
| N1 | C3 | H5 | 110.2° | 109.9° |
| C3 | C2 | C1 | 103.8° | 102.9° |
| C3 | C2 | H3 | 110.9° | 110.5° |
| C3 | C2 | H4 | 110.9° | 111.1° |
| C2 | C3 | H5 | 109.3° | 110.3° |
| C18 | C19 | C20 | 118.3° | 120.2° |
| C19 | C18 | H16 | 119.2° | 119.9° |
| C18 | C19 | H17 | 120.8° | 119.9° |
| O2 | C5 | C6 | 120.6° | 120.0° |
| O2 | C5 | N1 | 120.7° | 120.0° |
| C5 | C6 | C20 | 121.3° | 120.2° |
| C6 | C5 | N1 | 118.7° | 120.0° |
| C6 | C20 | C19 | 122.6° | 119.8° |
| C6 | C20 | F1 | 118.9° | 120.1° |
| C5 | N1 | C4 | 126.4° | 125.7° |
| N1 | C4 | C1 | 102.3° | 104.8° |
| N1 | C4 | H7 | 111.2° | 110.3° |
| N1 | C4 | H6 | 111.3° | 110.4° |
| C2 | C1 | C4 | 102.5° | 101.6° |
| C2 | C1 | H2 | 110.8° | 111.0° |
| C1 | C2 | H3 | 110.9° | 110.7° |
| C1 | C2 | H4 | 110.9° | 110.7° |
| C1 | C4 | H7 | 111.3° | 110.4° |
| C1 | C4 | H6 | 111.3° | 110.5° |
| C4 | C1 | H2 | 110.7° | 111.2° |
| C19 | C20 | F1 | 118.4° | 120.1° |
| C20 | C19 | H17 | 120.9° | 120.0° |
| H7 | C4 | H6 | 109.4° | 110.3° |
| H3 | C2 | H4 | 109.4° | 110.6° |
| H10 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H14 | 180.0° | 179.3° |
| C16 | C15 | C14 | H13 | 180.0° | 179.6° |
| C15 | C16 | C17 | C12 | 0.4° | 0.5° |
| C16 | C15 | C14 | C13 | 1.1° | 0.4° |
| C15 | C16 | C17 | H15 | 179.6° | 179.6° |
| C16 | C15 | C14 | H12 | 178.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.7° |
| C16 | C17 | C12 | H15 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.6° | 0.0° |
| C16 | C17 | C12 | C11 | 179.4° | 180.0° |
| C17 | C16 | C15 | H13 | 179.5° | 179.7° |
| C15 | C14 | C13 | H12 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C15 | C14 | C13 | C10 | 179.3° | 179.9° |
| C14 | C15 | C16 | H14 | 179.5° | 179.9° |
| C17 | C12 | C13 | C14 | 0.0° | 0.2° |
| C17 | C12 | C13 | C11 | 180.0° | 180.0° |
| C17 | C12 | C13 | C10 | 179.8° | 179.7° |
| C17 | C12 | C11 | O3 | 0.9° | 0.0° |
| C17 | C12 | C11 | N3 | 179.0° | 180.0° |
| C12 | C17 | C16 | H14 | 179.6° | 179.7° |
| C14 | C13 | C12 | C10 | 179.9° | 179.9° |
| C14 | C13 | C12 | C11 | 180.0° | 179.8° |
| C14 | C13 | C10 | C9 | 0.6° | 0.1° |
| C14 | C13 | C10 | N2 | 179.0° | 179.6° |
| C13 | C14 | C15 | H13 | 178.9° | 180.0° |
| C13 | C12 | C11 | O3 | 179.1° | 180.0° |
| C13 | C12 | C11 | N3 | 1.0° | 0.0° |
| C12 | C13 | C10 | C9 | 179.6° | 179.9° |
| C12 | C13 | C10 | N2 | 1.2° | 0.5° |
| C13 | C12 | C17 | H15 | 179.4° | 180.0° |
| C12 | C13 | C14 | H12 | 179.2° | 179.6° |
| C11 | C12 | C13 | C10 | 0.2° | 0.3° |
| C12 | C11 | O3 | N3 | 178.1° | 180.0° |
| C12 | C11 | N3 | N2 | 1.3° | 0.0° |
| C12 | C11 | N3 | H11 | 178.7° | 179.7° |
| C11 | C12 | C17 | H15 | 0.6° | 0.0° |
| C13 | C10 | C9 | N2 | 178.5° | 179.4° |
| C13 | C10 | C9 | C8 | 107.1° | 179.5° |
| C13 | C10 | N2 | N3 | 1.0° | 0.5° |
| C10 | C13 | C14 | H12 | 0.7° | 0.5° |
| C13 | C10 | C9 | H10 | 13.0° | 59.4° |
| C13 | C10 | C9 | H9 | 132.9° | 60.6° |
| O3 | C11 | N3 | N2 | 179.5° | 180.0° |
| O3 | C11 | N3 | H11 | 0.5° | 0.3° |
| C11 | N3 | N2 | C10 | 0.3° | 0.2° |
| C11 | N3 | N2 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | H10 | 120.1° | 120.0° |
| C10 | C9 | C8 | H9 | 120.1° | 119.9° |
| C9 | C10 | N2 | N3 | 179.4° | 179.9° |
| C10 | C9 | C8 | C7 | 76.3° | 89.9° |
| C10 | C9 | C8 | C18 | 103.1° | 90.1° |
| C10 | C9 | H10 | H9 | 119.7° | 120.0° |
| N2 | C10 | C9 | C8 | 71.4° | 0.1° |
| C10 | N2 | N3 | H11 | 179.6° | 180.0° |
| N2 | C10 | C9 | H10 | 168.5° | 120.0° |
| N2 | C10 | C9 | H9 | 48.7° | 120.0° |
| C9 | C8 | C7 | C18 | 179.4° | 180.0° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | C18 | C19 | 179.9° | 179.7° |
| C9 | C8 | C7 | H8 | 0.1° | 0.0° |
| C9 | C8 | C18 | H16 | 0.2° | 0.0° |
| C8 | C9 | H10 | H9 | 119.7° | 120.0° |
| O5 | C21 | O4 | C3 | 179.0° | 180.0° |
| O5 | C21 | C3 | N1 | 0.8° | 18.5° |
| O5 | C21 | C3 | C2 | 114.2° | 99.1° |
| O5 | C21 | C3 | H5 | 124.2° | 139.5° |
| O5 | C21 | O4 | H18 | 0.0° | 0.0° |
| O4 | C21 | C3 | N1 | 178.2° | 161.5° |
| O4 | C21 | C3 | C2 | 66.8° | 80.9° |
| O4 | C21 | C3 | H5 | 54.9° | 40.4° |
| C21 | C3 | N1 | C2 | 121.1° | 119.0° |
| C21 | C3 | N1 | H5 | 122.9° | 121.1° |
| C21 | C3 | C2 | H5 | 121.7° | 121.2° |
| C21 | C3 | N1 | C5 | 69.6° | 61.9° |
| C21 | C3 | N1 | C4 | 110.9° | 118.3° |
| C21 | C3 | C2 | C1 | 90.3° | 141.8° |
| C21 | C3 | C2 | H3 | 28.8° | 100.0° |
| C21 | C3 | C2 | H4 | 150.6° | 23.3° |
| C3 | C21 | O4 | H18 | 179.0° | 179.9° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C7 | C8 | C18 | C19 | 0.7° | 0.3° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C8 | C7 | C6 | C20 | 0.0° | 0.3° |
| C7 | C8 | C18 | H16 | 179.2° | 180.0° |
| C7 | C8 | C9 | H10 | 43.8° | 150.0° |
| C7 | C8 | C9 | H9 | 163.7° | 30.0° |
| C18 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C18 | C19 | H16 | 180.0° | 179.8° |
| C8 | C18 | C19 | C20 | 0.4° | 0.3° |
| C18 | C8 | C7 | H8 | 179.5° | 180.0° |
| C8 | C18 | C19 | H17 | 179.6° | 180.0° |
| C18 | C8 | C9 | H10 | 136.8° | 30.0° |
| C18 | C8 | C9 | H9 | 17.0° | 150.0° |
| C7 | C6 | C5 | O2 | 63.0° | 143.7° |
| C7 | C6 | C5 | C20 | 179.3° | 179.7° |
| C7 | C6 | C5 | N1 | 117.0° | 36.2° |
| C7 | C6 | C20 | C19 | 0.3° | 0.3° |
| C7 | C6 | C20 | F1 | 179.9° | 179.7° |
| O1 | C1 | C2 | C3 | 74.6° | 153.6° |
| O1 | C1 | C4 | N1 | 84.6° | 155.0° |
| O1 | C1 | C2 | C4 | 115.5° | 117.9° |
| O1 | C1 | C2 | H2 | 126.3° | 123.8° |
| O1 | C1 | C4 | H2 | 123.5° | 123.9° |
| O1 | C1 | C4 | H7 | 156.6° | 86.2° |
| O1 | C1 | C4 | H6 | 34.3° | 36.1° |
| O1 | C1 | C2 | H3 | 44.6° | 88.3° |
| O1 | C1 | C2 | H4 | 166.3° | 34.8° |
| N1 | C3 | C2 | H5 | 116.7° | 119.6° |
| C3 | N1 | C5 | O2 | 153.6° | 5.0° |
| C3 | N1 | C5 | C6 | 26.4° | 175.0° |
| C3 | N1 | C5 | C4 | 179.4° | 179.7° |
| N1 | C3 | C2 | C1 | 31.4° | 22.5° |
| C3 | N1 | C4 | C1 | 14.8° | 23.9° |
| C3 | N1 | C4 | H7 | 104.1° | 142.7° |
| C3 | N1 | C4 | H6 | 133.6° | 95.1° |
| N1 | C3 | C2 | H3 | 150.5° | 140.8° |
| N1 | C3 | C2 | H4 | 87.8° | 96.0° |
| C2 | C3 | N1 | C5 | 169.2° | 179.0° |
| C2 | C3 | N1 | C4 | 10.2° | 0.7° |
| C3 | C2 | C1 | H3 | 119.1° | 118.1° |
| C3 | C2 | C1 | H4 | 119.1° | 118.8° |
| C3 | C2 | C1 | C4 | 41.0° | 35.7° |
| C3 | C2 | C1 | H2 | 159.2° | 82.6° |
| C3 | C2 | H3 | H4 | 122.6° | 123.5° |
| C18 | C19 | C20 | C6 | 0.1° | 0.0° |
| C18 | C19 | C20 | H17 | 180.0° | 179.7° |
| C18 | C19 | C20 | F1 | 179.9° | 180.0° |
| O2 | C5 | C6 | N1 | 180.0° | 180.0° |
| O2 | C5 | C6 | C20 | 117.7° | 36.6° |
| O2 | C5 | N1 | C4 | 27.0° | 174.7° |
| C6 | C5 | N1 | C4 | 153.0° | 5.4° |
| C5 | C6 | C20 | C19 | 179.6° | 180.0° |
| C5 | C6 | C20 | F1 | 0.6° | 0.0° |
| C5 | C6 | C7 | H8 | 0.7° | 0.1° |
| C20 | C6 | C5 | N1 | 62.3° | 143.5° |
| C6 | C20 | C19 | F1 | 179.8° | 180.0° |
| C20 | C6 | C7 | H8 | 180.0° | 179.7° |
| C6 | C20 | C19 | H17 | 179.9° | 179.7° |
| C5 | N1 | C4 | C1 | 165.8° | 155.8° |
| C5 | N1 | C4 | H7 | 75.3° | 37.0° |
| C5 | N1 | C4 | H6 | 47.0° | 85.2° |
| C5 | N1 | C3 | H5 | 53.3° | 59.2° |
| N1 | C4 | C1 | C2 | 33.6° | 37.0° |
| N1 | C4 | C1 | H7 | 118.8° | 118.8° |
| N1 | C4 | C1 | H6 | 118.9° | 118.9° |
| N1 | C4 | H7 | H6 | 123.3° | 122.2° |
| N1 | C4 | C1 | H2 | 151.9° | 81.1° |
| C4 | N1 | C3 | H5 | 126.2° | 120.6° |
| C2 | C1 | C4 | H2 | 118.3° | 118.2° |
| C2 | C1 | C4 | H7 | 85.2° | 155.8° |
| C2 | C1 | C4 | H6 | 152.5° | 81.9° |
| C1 | C2 | H3 | H4 | 122.6° | 123.2° |
| C1 | C2 | C3 | H5 | 148.0° | 97.1° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C1 | C4 | H7 | H6 | 123.3° | 122.4° |
| C4 | C1 | C2 | H3 | 160.1° | 153.8° |
| C4 | C1 | C2 | H4 | 78.1° | 83.0° |
| C4 | C1 | O1 | H1 | 67.9° | 67.9° |
| C20 | C19 | C18 | H16 | 179.5° | 180.0° |
| F1 | C20 | C19 | H17 | 0.1° | 0.3° |
| H7 | C4 | C1 | H2 | 33.1° | 37.7° |
| H6 | C4 | C1 | H2 | 89.2° | 160.0° |
| H13 | C15 | C14 | H12 | 1.1° | 0.4° |
| H13 | C15 | C16 | H14 | 0.5° | 0.5° |
| H15 | C17 | C16 | H14 | 0.4° | 0.3° |
| H2 | C1 | C2 | H3 | 81.7° | 35.6° |
| H2 | C1 | C2 | H4 | 40.0° | 158.7° |
| H2 | C1 | O1 | H1 | 54.6° | 56.1° |
| H16 | C18 | C19 | H17 | 0.4° | 0.3° |
| H3 | C2 | C3 | H5 | 92.9° | 21.2° |
| H4 | C2 | C3 | H5 | 28.9° | 144.4° |
