A1CYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C11 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O2 | C7 | sing | 1.34Å | 1.33Å | |
| O2 | C8 | sing | 1.45Å | 1.45Å | |
| C9 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | O3 | doub | 1.21Å | 1.21Å | |
| C10 | O4 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C13 | C12 | C4 | 120.7° | 120.1° |
| C13 | C12 | H16 | 119.7° | 120.0° |
| C12 | C13 | H17 | 119.8° | 119.9° |
| C13 | C14 | C2 | 119.3° | 120.0° |
| C14 | C13 | H17 | 119.7° | 120.0° |
| C13 | C14 | H18 | 120.4° | 120.0° |
| C12 | C4 | C5 | 120.9° | 120.0° |
| C12 | C4 | C3 | 118.6° | 120.1° |
| C4 | C12 | H16 | 119.7° | 119.9° |
| C14 | C2 | C3 | 120.0° | 119.9° |
| C14 | C2 | O1 | 124.5° | 120.0° |
| C2 | C14 | H18 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C4 | C5 | C6 | 112.0° | 109.6° |
| C4 | C5 | C11 | 112.8° | 109.5° |
| C4 | C5 | H5 | 106.7° | 109.5° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C4 | C3 | H4 | 119.6° | 120.0° |
| C6 | C5 | C11 | 112.0° | 109.0° |
| C5 | C6 | C9 | 110.7° | 109.2° |
| C5 | C6 | C7 | 110.8° | 109.5° |
| C6 | C5 | H5 | 106.3° | 109.6° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C5 | C11 | C10 | 110.8° | 109.2° |
| C11 | C5 | H5 | 106.4° | 109.6° |
| C5 | C11 | H14 | 109.2° | 109.5° |
| C5 | C11 | H15 | 109.1° | 109.5° |
| C3 | C2 | O1 | 115.2° | 120.1° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C2 | O1 | C1 | 118.7° | 117.1° |
| C9 | C6 | C7 | 110.8° | 109.6° |
| C6 | C9 | O4 | 110.7° | 109.4° |
| C9 | C6 | H6 | 108.2° | 109.5° |
| C6 | C9 | H10 | 109.1° | 109.5° |
| C6 | C9 | H11 | 109.2° | 109.5° |
| C6 | C7 | O2 | 111.3° | 120.0° |
| C6 | C7 | O3 | 124.8° | 120.0° |
| C7 | C6 | H6 | 108.3° | 109.6° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| C7 | O2 | C8 | 116.3° | 117.0° |
| O2 | C7 | O3 | 123.9° | 120.0° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C8 | H8 | 109.5° | 109.5° |
| O2 | C8 | H9 | 109.5° | 109.5° |
| C9 | O4 | C10 | 110.9° | 114.1° |
| O4 | C9 | H10 | 109.1° | 109.5° |
| O4 | C9 | H11 | 109.2° | 109.5° |
| C11 | C10 | O4 | 110.8° | 109.4° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 109.1° | 109.6° |
| C10 | C11 | H15 | 109.1° | 109.5° |
| O4 | C10 | H12 | 109.1° | 109.5° |
| O4 | C10 | H13 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H17 | 180.0° | 179.7° |
| C13 | C12 | C4 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | C2 | 1.6° | 0.5° |
| C13 | C12 | C4 | C5 | 177.4° | 180.0° |
| C13 | C12 | C4 | C3 | 0.8° | 0.1° |
| C12 | C13 | C14 | H18 | 178.4° | 180.0° |
| C14 | C13 | C12 | C4 | 1.1° | 0.2° |
| C13 | C14 | C2 | H18 | 180.0° | 179.4° |
| C13 | C14 | C2 | C3 | 4.6° | 0.6° |
| C13 | C14 | C2 | O1 | 177.7° | 179.7° |
| C14 | C13 | C12 | H16 | 178.9° | 179.6° |
| C12 | C4 | C5 | C3 | 178.2° | 179.9° |
| C12 | C4 | C5 | C6 | 86.1° | 44.4° |
| C12 | C4 | C5 | C11 | 146.4° | 163.9° |
| C12 | C4 | C3 | C2 | 2.2° | 0.0° |
| C12 | C4 | C3 | H4 | 177.8° | 179.9° |
| C12 | C4 | C5 | H5 | 29.8° | 75.8° |
| C4 | C12 | C13 | H17 | 178.9° | 179.9° |
| C14 | C2 | C3 | C4 | 5.0° | 0.3° |
| C14 | C2 | C3 | O1 | 173.7° | 179.7° |
| C14 | C2 | O1 | C1 | 30.3° | 0.3° |
| C14 | C2 | C3 | H4 | 175.0° | 179.8° |
| C2 | C14 | C13 | H17 | 178.4° | 179.7° |
| C4 | C5 | C6 | C11 | 128.0° | 119.9° |
| C4 | C5 | C6 | H5 | 116.1° | 120.2° |
| C4 | C5 | C11 | H5 | 116.7° | 120.2° |
| C5 | C4 | C3 | C2 | 179.5° | 179.9° |
| C4 | C5 | C6 | C9 | 174.2° | 176.9° |
| C4 | C5 | C6 | C7 | 50.9° | 56.9° |
| C4 | C5 | C11 | C10 | 174.3° | 176.9° |
| C5 | C4 | C3 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 67.6° | 63.3° |
| C4 | C5 | C11 | H14 | 54.1° | 56.9° |
| C4 | C5 | C11 | H15 | 65.5° | 63.2° |
| C5 | C4 | C12 | H16 | 2.6° | 0.2° |
| C3 | C4 | C5 | C6 | 92.1° | 135.5° |
| C3 | C4 | C5 | C11 | 35.4° | 16.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 178.7° | 180.0° |
| C3 | C4 | C5 | H5 | 151.9° | 104.3° |
| C3 | C4 | C12 | H16 | 179.2° | 179.9° |
| C6 | C5 | C11 | H5 | 115.8° | 119.9° |
| C5 | C6 | C9 | C7 | 123.3° | 119.9° |
| C5 | C6 | C9 | H6 | 118.0° | 119.9° |
| C5 | C6 | C7 | H6 | 118.2° | 120.1° |
| C5 | C6 | C7 | O2 | 97.6° | 174.2° |
| C5 | C6 | C9 | O4 | 54.3° | 57.6° |
| C6 | C5 | C11 | C10 | 46.8° | 57.0° |
| C5 | C6 | C7 | O3 | 81.9° | 5.7° |
| C5 | C6 | C9 | H10 | 65.9° | 62.3° |
| C5 | C6 | C9 | H11 | 174.5° | 177.6° |
| C6 | C5 | C11 | H14 | 73.4° | 63.0° |
| C6 | C5 | C11 | H15 | 166.9° | 176.9° |
| C11 | C5 | C6 | C9 | 46.2° | 57.0° |
| C11 | C5 | C6 | C7 | 77.1° | 63.0° |
| C5 | C11 | C10 | H14 | 120.2° | 120.0° |
| C5 | C11 | C10 | H15 | 120.2° | 119.9° |
| C5 | C11 | C10 | O4 | 55.6° | 57.6° |
| C11 | C5 | C6 | H6 | 164.4° | 176.9° |
| C5 | C11 | C10 | H12 | 175.8° | 62.3° |
| C5 | C11 | C10 | H13 | 64.7° | 177.6° |
| C5 | C11 | H14 | H15 | 119.4° | 120.2° |
| C3 | C2 | O1 | C1 | 156.3° | 180.0° |
| C3 | C2 | C14 | H18 | 175.4° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 1.3° | 0.1° |
| O1 | C2 | C14 | H18 | 2.3° | 0.3° |
| C9 | C6 | C7 | H6 | 118.6° | 120.2° |
| C9 | C6 | C7 | O2 | 139.2° | 54.5° |
| C6 | C9 | O4 | H10 | 120.2° | 120.0° |
| C6 | C9 | O4 | H11 | 120.2° | 120.0° |
| C9 | C6 | C7 | O3 | 41.3° | 125.4° |
| C6 | C9 | O4 | C10 | 64.5° | 61.2° |
| C9 | C6 | C5 | H5 | 69.7° | 63.0° |
| C6 | C9 | H10 | H11 | 119.4° | 120.0° |
| C6 | C7 | O2 | O3 | 179.5° | 179.9° |
| C6 | C7 | O2 | C8 | 176.3° | 180.0° |
| C7 | C6 | C9 | O4 | 69.0° | 62.3° |
| C7 | C6 | C5 | H5 | 167.0° | 177.1° |
| C7 | C6 | C9 | H10 | 170.8° | 177.7° |
| C7 | C6 | C9 | H11 | 51.2° | 57.7° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C7 | C6 | H6 | 20.6° | 65.7° |
| C7 | O2 | C8 | H7 | 180.0° | 60.0° |
| C7 | O2 | C8 | H8 | 60.0° | 60.0° |
| C7 | O2 | C8 | H9 | 60.0° | 180.0° |
| C8 | O2 | C7 | O3 | 3.2° | 0.1° |
| O2 | C8 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | H7 | H9 | 120.0° | 120.0° |
| O2 | C8 | H8 | H9 | 120.0° | 120.0° |
| C9 | O4 | C10 | C11 | 65.2° | 61.2° |
| O4 | C9 | C6 | H6 | 172.3° | 177.5° |
| O4 | C9 | H10 | H11 | 119.4° | 120.0° |
| C9 | O4 | C10 | H12 | 174.6° | 58.8° |
| C9 | O4 | C10 | H13 | 55.0° | 178.8° |
| C11 | C10 | O4 | H12 | 120.2° | 119.9° |
| C11 | C10 | O4 | H13 | 120.2° | 120.0° |
| C10 | C11 | C5 | H5 | 69.0° | 62.9° |
| C11 | C10 | H12 | H13 | 119.3° | 120.1° |
| C10 | C11 | H14 | H15 | 119.4° | 120.1° |
| O3 | C7 | C6 | H6 | 159.9° | 114.4° |
| C10 | O4 | C9 | H10 | 55.7° | 58.8° |
| C10 | O4 | C9 | H11 | 175.3° | 178.8° |
| O4 | C10 | H12 | H13 | 119.4° | 120.0° |
| O4 | C10 | C11 | H14 | 64.7° | 62.3° |
| O4 | C10 | C11 | H15 | 175.7° | 177.5° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C5 | C6 | H6 | 48.6° | 56.9° |
| H5 | C5 | C11 | H14 | 170.8° | 177.1° |
| H5 | C5 | C11 | H15 | 51.2° | 56.9° |
| H6 | C6 | C9 | H10 | 52.2° | 57.5° |
| H6 | C6 | C9 | H11 | 67.5° | 62.5° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H12 | C10 | C11 | H14 | 55.6° | 177.7° |
| H12 | C10 | C11 | H15 | 64.1° | 57.6° |
| H13 | C10 | C11 | H14 | 175.1° | 57.6° |
| H13 | C10 | C11 | H15 | 55.5° | 62.5° |
| H16 | C12 | C13 | H17 | 1.1° | 0.1° |
| H17 | C13 | C14 | H18 | 1.7° | 0.3° |
