A1CET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | O6 | sing | 1.43Å | 1.42Å | |
| O6 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| O1 | C16 | sing | 1.43Å | 1.43Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | H24 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | S1 | 123.8° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C3 | C2 | S1 | 116.6° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.1° |
| C3 | C4 | H3 | 120.2° | 119.9° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | O2 | 126.0° | 120.1° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C5 | C6 | O1 | 116.3° | 119.9° |
| C6 | C5 | O2 | 114.6° | 119.9° |
| C1 | C6 | O1 | 123.2° | 120.1° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C6 | O1 | C16 | 116.8° | 117.1° |
| C5 | O2 | C7 | 118.6° | 117.3° |
| O2 | C7 | C8 | 106.6° | 109.5° |
| O2 | C7 | H5 | 110.2° | 109.5° |
| O2 | C7 | H4 | 110.2° | 109.5° |
| C7 | C8 | O3 | 108.3° | 109.5° |
| C8 | C7 | H5 | 110.2° | 109.5° |
| C8 | C7 | H4 | 110.2° | 109.5° |
| C7 | C8 | H7 | 109.8° | 109.5° |
| C7 | C8 | H6 | 109.8° | 109.5° |
| C8 | O3 | C9 | 113.9° | 114.1° |
| O3 | C8 | H7 | 109.8° | 109.4° |
| O3 | C8 | H6 | 109.7° | 109.4° |
| O3 | C9 | C10 | 109.3° | 109.5° |
| O3 | C9 | H9 | 109.5° | 109.5° |
| O3 | C9 | H8 | 109.5° | 109.5° |
| C9 | C10 | O4 | 110.1° | 109.5° |
| C9 | C10 | H11 | 109.3° | 109.4° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C10 | C9 | H9 | 109.5° | 109.4° |
| C10 | C9 | H8 | 109.5° | 109.5° |
| C10 | O4 | C11 | 113.0° | 114.0° |
| O4 | C10 | H11 | 109.3° | 109.4° |
| O4 | C10 | H10 | 109.3° | 109.5° |
| O4 | C11 | C12 | 109.2° | 109.5° |
| O4 | C11 | H12 | 109.5° | 109.5° |
| O4 | C11 | H13 | 109.6° | 109.5° |
| C11 | C12 | O5 | 109.7° | 109.5° |
| C12 | C11 | H12 | 109.5° | 109.4° |
| C12 | C11 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | C12 | H15 | 109.4° | 109.5° |
| C12 | O5 | C13 | 112.8° | 114.0° |
| O5 | C12 | H14 | 109.4° | 109.5° |
| O5 | C12 | H15 | 109.4° | 109.5° |
| O5 | C13 | C14 | 109.0° | 109.5° |
| O5 | C13 | H17 | 109.6° | 109.5° |
| O5 | C13 | H16 | 109.6° | 109.5° |
| C13 | C14 | O6 | 108.9° | 109.5° |
| C14 | C13 | H17 | 109.6° | 109.4° |
| C14 | C13 | H16 | 109.6° | 109.5° |
| C13 | C14 | H19 | 109.6° | 109.4° |
| C13 | C14 | H18 | 109.6° | 109.5° |
| C14 | O6 | C15 | 113.5° | 114.0° |
| O6 | C14 | H19 | 109.6° | 109.5° |
| O6 | C14 | H18 | 109.6° | 109.5° |
| O6 | C15 | C16 | 107.8° | 109.5° |
| O6 | C15 | H21 | 109.9° | 109.4° |
| O6 | C15 | H20 | 109.9° | 109.5° |
| C15 | C16 | O1 | 107.3° | 109.5° |
| C16 | C15 | H21 | 109.9° | 109.4° |
| C16 | C15 | H20 | 109.9° | 109.5° |
| C15 | C16 | H23 | 110.0° | 109.5° |
| C15 | C16 | H22 | 110.0° | 109.5° |
| O1 | C16 | H23 | 110.0° | 109.4° |
| O1 | C16 | H22 | 110.0° | 109.5° |
| H5 | C7 | H4 | 109.4° | 109.4° |
| H7 | C8 | H6 | 109.5° | 109.5° |
| H11 | C10 | H10 | 109.5° | 109.4° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H21 | C15 | H20 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.4° | 109.4° |
| H19 | C14 | H18 | 109.5° | 109.4° |
| H23 | C16 | H22 | 109.4° | 109.4° |
| H9 | C9 | H8 | 109.4° | 109.4° |
| C2 | S1 | H24 | 102.0° | 103.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | S1 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | O1 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 179.4° | 179.9° |
| C1 | C2 | S1 | H24 | 180.0° | 90.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.2° |
| C2 | C3 | C4 | H3 | 179.6° | 179.7° |
| C3 | C2 | C1 | H1 | 179.4° | 179.9° |
| C3 | C2 | S1 | H24 | 0.5° | 89.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | O2 | 179.7° | 179.2° |
| C4 | C3 | C2 | S1 | 179.0° | 179.9° |
| C4 | C5 | C6 | O2 | 179.5° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C4 | C5 | C6 | O1 | 179.7° | 179.7° |
| C4 | C5 | O2 | C7 | 0.2° | 52.7° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C5 | C6 | C1 | O1 | 179.3° | 180.0° |
| C6 | C5 | O2 | C7 | 179.6° | 127.6° |
| C5 | C6 | O1 | C16 | 170.9° | 176.1° |
| C6 | C5 | C4 | H3 | 179.7° | 179.8° |
| C5 | C6 | C1 | H1 | 179.5° | 179.8° |
| C1 | C6 | C5 | O2 | 179.8° | 179.4° |
| C1 | C6 | O1 | C16 | 9.7° | 3.9° |
| C6 | C1 | C2 | S1 | 179.0° | 179.9° |
| O1 | C6 | C5 | O2 | 0.8° | 0.6° |
| C6 | O1 | C16 | C15 | 177.7° | 148.9° |
| O1 | C6 | C1 | H1 | 0.2° | 0.2° |
| C6 | O1 | C16 | H23 | 58.0° | 28.9° |
| C6 | O1 | C16 | H22 | 62.6° | 91.0° |
| C5 | O2 | C7 | C8 | 174.9° | 172.7° |
| O2 | C5 | C4 | H3 | 0.3° | 0.6° |
| C5 | O2 | C7 | H5 | 55.3° | 52.7° |
| C5 | O2 | C7 | H4 | 65.5° | 67.2° |
| O2 | C7 | C8 | H5 | 119.6° | 120.0° |
| O2 | C7 | C8 | H4 | 119.6° | 120.0° |
| O2 | C7 | C8 | O3 | 58.9° | 75.8° |
| O2 | C7 | H5 | H4 | 121.3° | 120.0° |
| O2 | C7 | C8 | H7 | 60.9° | 164.2° |
| O2 | C7 | C8 | H6 | 178.7° | 44.2° |
| C7 | C8 | O3 | H7 | 119.8° | 120.0° |
| C7 | C8 | O3 | H6 | 119.8° | 120.0° |
| C7 | C8 | O3 | C9 | 136.6° | 174.2° |
| C8 | C7 | H5 | H4 | 121.3° | 120.0° |
| C7 | C8 | H7 | H6 | 120.6° | 120.1° |
| C8 | O3 | C9 | C10 | 176.4° | 161.9° |
| O3 | C8 | C7 | H5 | 178.4° | 164.2° |
| O3 | C8 | C7 | H4 | 60.7° | 44.2° |
| O3 | C8 | H7 | H6 | 120.5° | 119.9° |
| C8 | O3 | C9 | H9 | 63.6° | 78.1° |
| C8 | O3 | C9 | H8 | 56.4° | 41.8° |
| O3 | C9 | C10 | H9 | 120.0° | 120.1° |
| O3 | C9 | C10 | H8 | 120.0° | 120.0° |
| O3 | C9 | C10 | O4 | 29.7° | 103.3° |
| C9 | O3 | C8 | H7 | 103.5° | 65.8° |
| C9 | O3 | C8 | H6 | 16.8° | 54.2° |
| O3 | C9 | C10 | H11 | 149.7° | 16.7° |
| O3 | C9 | C10 | H10 | 90.5° | 136.6° |
| O3 | C9 | H9 | H8 | 120.0° | 120.0° |
| C9 | C10 | O4 | H11 | 120.1° | 120.0° |
| C9 | C10 | O4 | H10 | 120.1° | 120.1° |
| C9 | C10 | O4 | C11 | 78.0° | 141.0° |
| C9 | C10 | H11 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | H8 | 120.1° | 119.9° |
| C10 | O4 | C11 | C12 | 176.6° | 151.0° |
| O4 | C10 | H11 | H10 | 119.7° | 120.0° |
| C10 | O4 | C11 | H12 | 56.7° | 89.0° |
| C10 | O4 | C11 | H13 | 63.4° | 31.0° |
| O4 | C10 | C9 | H9 | 90.3° | 16.7° |
| O4 | C10 | C9 | H8 | 149.6° | 136.7° |
| O4 | C11 | C12 | H12 | 120.0° | 120.0° |
| O4 | C11 | C12 | H13 | 120.0° | 120.1° |
| O4 | C11 | C12 | O5 | 17.0° | 138.1° |
| C11 | O4 | C10 | H11 | 42.1° | 21.0° |
| C11 | O4 | C10 | H10 | 161.9° | 98.9° |
| O4 | C11 | H12 | H13 | 120.2° | 120.1° |
| O4 | C11 | C12 | H14 | 103.0° | 101.9° |
| O4 | C11 | C12 | H15 | 137.1° | 18.1° |
| C11 | C12 | O5 | H14 | 120.1° | 120.0° |
| C11 | C12 | O5 | H15 | 120.1° | 120.0° |
| C11 | C12 | O5 | C13 | 169.1° | 142.3° |
| C12 | C11 | H12 | H13 | 120.1° | 119.9° |
| C11 | C12 | H14 | H15 | 119.9° | 120.0° |
| C12 | O5 | C13 | C14 | 61.9° | 142.2° |
| C12 | O5 | C13 | H17 | 58.0° | 22.2° |
| C12 | O5 | C13 | H16 | 178.1° | 97.8° |
| O5 | C12 | C11 | H12 | 137.0° | 101.9° |
| O5 | C12 | C11 | H13 | 103.0° | 18.0° |
| O5 | C12 | H14 | H15 | 119.9° | 120.0° |
| O5 | C13 | C14 | H17 | 119.9° | 120.0° |
| O5 | C13 | C14 | H16 | 119.9° | 120.1° |
| O5 | C13 | C14 | O6 | 59.5° | 117.7° |
| O5 | C13 | H17 | H16 | 120.2° | 120.0° |
| C13 | O5 | C12 | H14 | 70.9° | 97.6° |
| C13 | O5 | C12 | H15 | 49.0° | 22.3° |
| O5 | C13 | C14 | H19 | 60.4° | 2.3° |
| O5 | C13 | C14 | H18 | 179.4° | 122.2° |
| C13 | C14 | O6 | H19 | 119.9° | 120.0° |
| C13 | C14 | O6 | H18 | 119.9° | 120.1° |
| C13 | C14 | O6 | C15 | 179.4° | 175.6° |
| C14 | C13 | H17 | H16 | 120.2° | 120.0° |
| C13 | C14 | H19 | H18 | 120.3° | 119.9° |
| C14 | O6 | C15 | C16 | 173.0° | 180.0° |
| O6 | C14 | C13 | H17 | 179.4° | 2.3° |
| O6 | C14 | C13 | H16 | 60.4° | 122.2° |
| C14 | O6 | C15 | H21 | 67.2° | 60.0° |
| C14 | O6 | C15 | H20 | 53.3° | 59.9° |
| O6 | C14 | H19 | H18 | 120.3° | 120.0° |
| O6 | C15 | C16 | H21 | 119.8° | 119.9° |
| O6 | C15 | C16 | H20 | 119.7° | 120.1° |
| O6 | C15 | C16 | O1 | 56.5° | 63.6° |
| O6 | C15 | H21 | H20 | 120.8° | 120.0° |
| C15 | O6 | C14 | H19 | 59.5° | 55.6° |
| C15 | O6 | C14 | H18 | 60.8° | 64.3° |
| O6 | C15 | C16 | H23 | 176.2° | 176.5° |
| O6 | C15 | C16 | H22 | 63.2° | 56.5° |
| C15 | C16 | O1 | H23 | 119.7° | 120.0° |
| C15 | C16 | O1 | H22 | 119.7° | 120.1° |
| C16 | C15 | H21 | H20 | 120.8° | 120.1° |
| C15 | C16 | H23 | H22 | 121.0° | 120.0° |
| O1 | C16 | C15 | H21 | 63.3° | 176.5° |
| O1 | C16 | C15 | H20 | 176.2° | 56.5° |
| O1 | C16 | H23 | H22 | 121.0° | 120.0° |
| H3 | C4 | C3 | H2 | 0.5° | 0.3° |
| H5 | C7 | C8 | H7 | 58.6° | 44.2° |
| H5 | C7 | C8 | H6 | 61.8° | 75.8° |
| H4 | C7 | C8 | H7 | 179.5° | 75.8° |
| H4 | C7 | C8 | H6 | 59.1° | 164.2° |
| H11 | C10 | C9 | H9 | 29.7° | 136.7° |
| H11 | C10 | C9 | H8 | 90.3° | 103.4° |
| H10 | C10 | C9 | H9 | 149.5° | 103.3° |
| H10 | C10 | C9 | H8 | 29.5° | 16.6° |
| H17 | C13 | C14 | H19 | 59.5° | 122.3° |
| H17 | C13 | C14 | H18 | 60.7° | 117.8° |
| H16 | C13 | C14 | H19 | 179.7° | 117.8° |
| H16 | C13 | C14 | H18 | 59.5° | 2.1° |
| H21 | C15 | C16 | H23 | 56.4° | 56.5° |
| H21 | C15 | C16 | H22 | 177.1° | 63.5° |
| H20 | C15 | C16 | H23 | 64.1° | 63.5° |
| H20 | C15 | C16 | H22 | 56.6° | 176.5° |
| H1 | C1 | C2 | S1 | 1.1° | 0.4° |
| H12 | C11 | C12 | H14 | 16.9° | 18.1° |
| H12 | C11 | C12 | H15 | 103.0° | 138.1° |
| H13 | C11 | C12 | H14 | 137.0° | 138.0° |
| H13 | C11 | C12 | H15 | 17.1° | 102.0° |
| H2 | C3 | C2 | S1 | 1.0° | 0.4° |
