A1EOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C10 | doub | 1.21Å | 1.22Å | |
| O2 | C10 | sing | 1.34Å | 1.36Å | |
| C10 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | C8 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C9 | sing | 1.51Å | 1.48Å | |
| C11 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C9 | doub | 1.21Å | 1.36Å | |
| C8 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O3 | sing | 1.34Å | 1.22Å | |
| C13 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C10 | O2 | 124.6° | 120.0° |
| O4 | C10 | C5 | 123.8° | 120.0° |
| O2 | C10 | C5 | 111.6° | 120.0° |
| C10 | O2 | H1 | 109.5° | 117.0° |
| C10 | C5 | C6 | 113.6° | 117.5° |
| C10 | C5 | C7 | 117.7° | 117.5° |
| C10 | C5 | C9 | 114.9° | 115.5° |
| C5 | C6 | C8 | 125.8° | 117.5° |
| C5 | C6 | C7 | 60.4° | 60.0° |
| C6 | C5 | C7 | 59.9° | 60.0° |
| C6 | C5 | C9 | 120.8° | 117.6° |
| C5 | C6 | H16 | 114.6° | 117.5° |
| C8 | C6 | C7 | 114.6° | 117.5° |
| C6 | C8 | C11 | 118.9° | 120.0° |
| C6 | C8 | C12 | 120.7° | 120.0° |
| C8 | C6 | H16 | 114.8° | 115.6° |
| C6 | C7 | C5 | 59.7° | 60.0° |
| C7 | C6 | H16 | 114.6° | 117.5° |
| C6 | C7 | H18 | 120.0° | 117.5° |
| C6 | C7 | H17 | 120.1° | 117.5° |
| C7 | C5 | C9 | 119.0° | 117.5° |
| C5 | C7 | H18 | 120.1° | 117.5° |
| C5 | C7 | H17 | 120.1° | 117.5° |
| C5 | C9 | O1 | 111.3° | 120.0° |
| C5 | C9 | O3 | 123.7° | 120.0° |
| C8 | C11 | C13 | 119.6° | 120.0° |
| C11 | C8 | C12 | 120.3° | 120.0° |
| C8 | C11 | H19 | 120.2° | 120.0° |
| C11 | C13 | C15 | 119.8° | 120.0° |
| C13 | C11 | H19 | 120.2° | 120.0° |
| C11 | C13 | H23 | 120.1° | 120.0° |
| O1 | C9 | O3 | 125.0° | 120.0° |
| C8 | C12 | C14 | 120.3° | 119.9° |
| C8 | C12 | H20 | 119.9° | 120.0° |
| C9 | O3 | H2 | 109.5° | 117.0° |
| C13 | C15 | C14 | 120.9° | 120.0° |
| C15 | C13 | H23 | 120.1° | 120.0° |
| C13 | C15 | H25 | 119.6° | 120.0° |
| C12 | C14 | C15 | 119.2° | 120.0° |
| C14 | C12 | H20 | 119.8° | 120.0° |
| C12 | C14 | H24 | 120.4° | 120.0° |
| C15 | C14 | H24 | 120.4° | 120.0° |
| C14 | C15 | H25 | 119.6° | 120.0° |
| H18 | C7 | H17 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C10 | O2 | C5 | 179.9° | 180.0° |
| O4 | C10 | C5 | C6 | 101.4° | 0.0° |
| O4 | C10 | C5 | C7 | 168.5° | 68.6° |
| O4 | C10 | C5 | C9 | 43.7° | 145.8° |
| O4 | C10 | O2 | H1 | 0.0° | 0.0° |
| O2 | C10 | C5 | C6 | 78.5° | 180.0° |
| O2 | C10 | C5 | C7 | 11.4° | 111.4° |
| O2 | C10 | C5 | C9 | 136.5° | 34.2° |
| C10 | C5 | C6 | C7 | 109.4° | 107.5° |
| C10 | C5 | C6 | C9 | 142.8° | 145.0° |
| C10 | C5 | C6 | C8 | 150.2° | 145.0° |
| C10 | C5 | C7 | C9 | 146.5° | 145.0° |
| C10 | C5 | C9 | O1 | 99.5° | 145.7° |
| C10 | C5 | C9 | O3 | 79.0° | 34.3° |
| C10 | C5 | C6 | H16 | 4.0° | 0.1° |
| C10 | C5 | C7 | H18 | 6.7° | 145.0° |
| C10 | C5 | C7 | H17 | 147.9° | 0.0° |
| C5 | C10 | O2 | H1 | 179.8° | 180.0° |
| C5 | C6 | C8 | C7 | 70.2° | 68.6° |
| C5 | C6 | C8 | H16 | 154.1° | 145.6° |
| C5 | C6 | C7 | H16 | 105.5° | 107.5° |
| C6 | C5 | C7 | C9 | 110.8° | 107.5° |
| C5 | C6 | C8 | C11 | 134.1° | 120.0° |
| C6 | C5 | C9 | O1 | 42.9° | 0.0° |
| C5 | C6 | C8 | C12 | 46.7° | 60.0° |
| C6 | C5 | C9 | O3 | 138.6° | 180.0° |
| C5 | C6 | C7 | H18 | 109.4° | 107.5° |
| C5 | C6 | C7 | H17 | 109.4° | 107.5° |
| C8 | C6 | C7 | H16 | 135.8° | 145.1° |
| C8 | C6 | C5 | C9 | 7.4° | 0.0° |
| C6 | C8 | C11 | C12 | 179.2° | 180.0° |
| C6 | C8 | C11 | C13 | 179.6° | 180.0° |
| C6 | C8 | C12 | C14 | 179.6° | 180.0° |
| C6 | C8 | C11 | H19 | 0.4° | 0.3° |
| C6 | C8 | C12 | H20 | 0.4° | 0.1° |
| C8 | C6 | C7 | H18 | 131.9° | 0.0° |
| C8 | C6 | C7 | H17 | 9.3° | 145.0° |
| C7 | C6 | C8 | C11 | 155.7° | 171.4° |
| C7 | C6 | C8 | C12 | 23.5° | 8.6° |
| C6 | C7 | H18 | H17 | 144.9° | 145.7° |
| C7 | C5 | C9 | O1 | 113.1° | 68.6° |
| C7 | C5 | C9 | O3 | 68.4° | 111.4° |
| C5 | C7 | H18 | H17 | 144.9° | 145.7° |
| C5 | C9 | O1 | O3 | 178.5° | 180.0° |
| C9 | C5 | C6 | H16 | 146.8° | 145.0° |
| C9 | C5 | C7 | H18 | 139.8° | 0.0° |
| C9 | C5 | C7 | H17 | 1.4° | 144.9° |
| C5 | C9 | O3 | H2 | 178.3° | 180.0° |
| C8 | C11 | C13 | H19 | 180.0° | 179.7° |
| C8 | C11 | C13 | C15 | 0.3° | 0.1° |
| C11 | C8 | C12 | C14 | 0.5° | 0.0° |
| C11 | C8 | C12 | H20 | 179.5° | 180.0° |
| C8 | C11 | C13 | H23 | 179.7° | 180.0° |
| C11 | C8 | C6 | H16 | 20.0° | 25.6° |
| C13 | C11 | C8 | C12 | 0.5° | 0.0° |
| C11 | C13 | C15 | H23 | 180.0° | 179.9° |
| C11 | C13 | C15 | C14 | 0.2° | 0.1° |
| C11 | C13 | C15 | H25 | 179.7° | 179.9° |
| O1 | C9 | O3 | H2 | 0.0° | 0.1° |
| C8 | C12 | C14 | H20 | 180.0° | 180.0° |
| C8 | C12 | C14 | C15 | 0.4° | 0.0° |
| C12 | C8 | C11 | H19 | 179.5° | 179.7° |
| C8 | C12 | C14 | H24 | 179.6° | 179.9° |
| C12 | C8 | C6 | H16 | 159.2° | 154.4° |
| C13 | C15 | C14 | C12 | 0.3° | 0.0° |
| C13 | C15 | C14 | H25 | 180.0° | 180.0° |
| C15 | C13 | C11 | H19 | 179.7° | 179.7° |
| C13 | C15 | C14 | H24 | 179.7° | 179.9° |
| C12 | C14 | C15 | H24 | 180.0° | 179.9° |
| C12 | C14 | C15 | H25 | 179.7° | 180.0° |
| C15 | C14 | C12 | H20 | 179.6° | 180.0° |
| C14 | C15 | C13 | H23 | 179.8° | 180.0° |
| H19 | C11 | C13 | H23 | 0.3° | 0.4° |
| H20 | C12 | C14 | H24 | 0.4° | 0.0° |
| H23 | C13 | C15 | H25 | 0.3° | 0.1° |
| H24 | C14 | C15 | H25 | 0.3° | 0.1° |
| H16 | C6 | C7 | H18 | 3.9° | 145.0° |
| H16 | C6 | C7 | H17 | 145.1° | 0.0° |
