A1EP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| O4 | C1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C9 | sing | 1.53Å | 1.56Å | |
| C4 | C2 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C9 | C2 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O2 | doub | 1.21Å | 1.26Å | |
| C3 | O3 | sing | 1.34Å | 1.26Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O3 | H17 | 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) |
| O1 | C1 | O4 | 120.3° | 120.0° |
| O1 | C1 | C2 | 120.0° | 120.0° |
| O4 | C1 | C2 | 119.7° | 120.0° |
| C1 | O4 | H18 | 109.5° | 117.0° |
| C1 | C2 | C4 | 115.6° | 117.5° |
| C1 | C2 | C9 | 114.0° | 117.5° |
| C1 | C2 | C3 | 118.7° | 115.5° |
| C8 | C6 | C7 | 108.3° | 109.5° |
| C8 | C6 | C5 | 108.5° | 109.5° |
| C8 | C6 | H4 | 109.2° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C7 | C6 | C5 | 112.7° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C9 | C4 | C2 | 61.0° | 59.9° |
| C9 | C4 | C5 | 116.9° | 117.5° |
| C4 | C9 | C2 | 57.7° | 60.0° |
| C4 | C9 | C10 | 140.9° | 117.5° |
| C9 | C4 | H1 | 116.2° | 117.5° |
| C4 | C9 | H11 | 107.7° | 117.5° |
| C2 | C4 | C5 | 117.8° | 117.5° |
| C4 | C2 | C9 | 61.3° | 60.0° |
| C4 | C2 | C3 | 116.0° | 117.5° |
| C2 | C4 | H1 | 117.2° | 117.5° |
| C4 | C5 | C6 | 110.0° | 109.5° |
| C5 | C4 | H1 | 116.3° | 115.6° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C4 | C5 | H2 | 109.3° | 109.5° |
| C2 | C9 | C10 | 123.6° | 117.5° |
| C9 | C2 | C3 | 118.4° | 117.5° |
| C2 | C9 | H11 | 107.7° | 117.6° |
| C9 | C10 | C15 | 117.3° | 120.0° |
| C9 | C10 | C11 | 122.9° | 120.0° |
| C10 | C9 | H11 | 107.9° | 115.5° |
| C2 | C3 | O2 | 119.2° | 120.0° |
| C2 | C3 | O3 | 121.3° | 120.0° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C5 | C6 | H4 | 109.0° | 109.4° |
| C15 | C10 | C11 | 119.9° | 120.0° |
| C10 | C15 | C14 | 120.5° | 120.0° |
| C10 | C15 | H16 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H15 | 120.1° | 120.0° |
| C14 | C15 | H16 | 119.7° | 120.0° |
| O2 | C3 | O3 | 119.5° | 120.0° |
| C3 | O3 | H17 | 109.5° | 117.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H14 | 120.0° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H14 | 120.1° | 120.0° |
| H3 | C5 | H2 | 109.5° | 109.5° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.4° |
| H10 | C8 | H8 | 109.4° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O4 | C2 | 180.0° | 179.8° |
| O1 | C1 | C2 | C4 | 49.9° | 0.0° |
| O1 | C1 | C2 | C9 | 118.2° | 68.7° |
| O1 | C1 | C2 | C3 | 94.9° | 145.6° |
| O1 | C1 | O4 | H18 | 0.0° | 0.2° |
| O4 | C1 | C2 | C4 | 130.2° | 179.8° |
| O4 | C1 | C2 | C9 | 61.9° | 111.5° |
| O4 | C1 | C2 | C3 | 85.1° | 34.2° |
| C1 | C2 | C9 | C4 | 107.2° | 107.5° |
| C1 | C2 | C4 | C3 | 145.7° | 145.0° |
| C1 | C2 | C4 | C5 | 148.4° | 145.0° |
| C1 | C2 | C9 | C3 | 147.1° | 145.0° |
| C1 | C2 | C9 | C10 | 119.8° | 145.1° |
| C1 | C2 | C3 | O2 | 68.4° | 7.7° |
| C1 | C2 | C3 | O3 | 111.1° | 172.4° |
| C1 | C2 | C4 | H1 | 1.8° | 0.1° |
| C1 | C2 | C9 | H11 | 7.1° | 0.0° |
| C2 | C1 | O4 | H18 | 180.0° | 180.0° |
| C8 | C6 | C7 | C5 | 120.0° | 120.0° |
| C8 | C6 | C7 | H4 | 118.7° | 120.0° |
| C8 | C6 | C5 | C4 | 76.6° | 65.0° |
| C8 | C6 | C5 | H4 | 118.8° | 120.0° |
| C8 | C6 | C5 | H3 | 163.3° | 175.0° |
| C8 | C6 | C5 | H2 | 43.5° | 55.0° |
| C8 | C6 | C7 | H6 | 180.0° | 60.0° |
| C8 | C6 | C7 | H5 | 60.0° | 60.0° |
| C8 | C6 | C7 | H7 | 60.0° | 180.0° |
| C6 | C8 | H10 | H9 | 120.0° | 120.0° |
| C6 | C8 | H10 | H8 | 120.0° | 120.0° |
| C6 | C8 | H9 | H8 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 43.3° | 175.0° |
| C7 | C6 | C5 | H4 | 121.3° | 120.0° |
| C7 | C6 | C5 | H3 | 76.7° | 55.0° |
| C7 | C6 | C5 | H2 | 163.4° | 65.0° |
| C6 | C7 | H6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C7 | C6 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | C8 | H9 | 60.0° | 60.0° |
| C7 | C6 | C8 | H8 | 60.0° | 60.0° |
| C9 | C4 | C2 | C5 | 107.0° | 107.5° |
| C9 | C4 | C2 | H1 | 106.4° | 107.4° |
| C9 | C4 | C5 | H1 | 143.4° | 145.7° |
| C4 | C9 | C2 | C10 | 133.0° | 107.4° |
| C4 | C9 | C2 | H11 | 100.1° | 107.5° |
| C4 | C9 | C10 | H11 | 154.7° | 145.6° |
| C9 | C4 | C2 | C3 | 109.7° | 107.5° |
| C9 | C4 | C5 | C6 | 104.6° | 174.3° |
| C4 | C9 | C10 | C15 | 155.2° | 127.1° |
| C4 | C9 | C10 | C11 | 24.7° | 53.1° |
| C9 | C4 | C5 | H3 | 15.5° | 54.3° |
| C9 | C4 | C5 | H2 | 135.3° | 65.7° |
| C2 | C4 | C5 | H1 | 146.9° | 145.7° |
| C2 | C4 | C5 | C6 | 174.3° | 117.2° |
| C4 | C2 | C3 | O2 | 76.2° | 138.0° |
| C4 | C2 | C3 | O3 | 104.3° | 41.9° |
| C2 | C4 | C5 | H3 | 54.2° | 122.8° |
| C2 | C4 | C5 | H2 | 65.7° | 2.8° |
| C5 | C4 | C9 | C10 | 3.3° | 0.1° |
| C5 | C4 | C2 | C3 | 2.7° | 0.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | H4 | 164.6° | 55.0° |
| C5 | C4 | C9 | H11 | 151.4° | 145.0° |
| C2 | C9 | C10 | H11 | 126.8° | 145.8° |
| C2 | C9 | C10 | C15 | 76.7° | 58.5° |
| C2 | C9 | C10 | C11 | 103.2° | 121.8° |
| C9 | C2 | C3 | O2 | 146.1° | 153.3° |
| C9 | C2 | C3 | O3 | 34.4° | 26.8° |
| C10 | C9 | C2 | C3 | 27.2° | 0.1° |
| C9 | C10 | C15 | C11 | 179.8° | 179.8° |
| C9 | C10 | C15 | C14 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C9 | C4 | H1 | 146.8° | 145.0° |
| C9 | C10 | C11 | H12 | 0.1° | 0.0° |
| C9 | C10 | C15 | H16 | 0.2° | 0.1° |
| C2 | C3 | O2 | O3 | 179.5° | 179.9° |
| C3 | C2 | C4 | H1 | 143.9° | 145.1° |
| C3 | C2 | C9 | H11 | 154.1° | 145.0° |
| C2 | C3 | O3 | H17 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 38.8° | 28.6° |
| C6 | C5 | H3 | H2 | 119.8° | 120.0° |
| C5 | C6 | C7 | H6 | 59.9° | 60.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 60.1° | 60.0° |
| C5 | C6 | C8 | H10 | 57.4° | 60.0° |
| C5 | C6 | C8 | H9 | 62.7° | 180.0° |
| C5 | C6 | C8 | H8 | 177.3° | 60.0° |
| C10 | C15 | C14 | H16 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C15 | C14 | C13 | 0.1° | 0.4° |
| C15 | C10 | C9 | H11 | 50.2° | 87.3° |
| C15 | C10 | C11 | H12 | 179.9° | 179.8° |
| C10 | C15 | C14 | H15 | 179.9° | 179.7° |
| C11 | C10 | C15 | C14 | 0.0° | 0.4° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | H11 | 130.0° | 92.5° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C15 | H16 | 180.0° | 179.7° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H14 | 179.9° | 179.8° |
| O2 | C3 | O3 | H17 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| C14 | C13 | C12 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H16 | 179.9° | 179.8° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| H1 | C4 | C5 | H3 | 158.9° | 91.4° |
| H1 | C4 | C5 | H2 | 81.3° | 148.6° |
| H1 | C4 | C9 | H11 | 7.9° | 0.1° |
| H3 | C5 | C6 | H4 | 44.5° | 65.0° |
| H2 | C5 | C6 | H4 | 75.3° | 175.0° |
| H4 | C6 | C7 | H6 | 61.3° | 180.0° |
| H4 | C6 | C7 | H5 | 58.7° | 60.0° |
| H4 | C6 | C7 | H7 | 178.7° | 60.0° |
| H4 | C6 | C8 | H10 | 61.3° | 59.9° |
| H4 | C6 | C8 | H9 | 178.7° | 60.0° |
| H4 | C6 | C8 | H8 | 58.7° | 180.0° |
| H6 | C7 | H5 | H7 | 120.0° | 120.0° |
| H10 | C8 | H9 | H8 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.0° | 0.0° |
| H13 | C12 | C13 | H14 | 0.1° | 0.0° |
| H14 | C13 | C14 | H15 | 0.1° | 0.1° |
| H15 | C14 | C15 | H16 | 0.1° | 0.1° |
