4ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.75Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.36Å | |
| C13 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 118.8° | 120.4° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C12 | C11 | H7 | 120.6° | 119.8° |
| C11 | C12 | H8 | 119.7° | 119.9° |
| C11 | C10 | CL | 119.2° | 119.9° |
| C11 | C10 | C9 | 121.6° | 120.3° |
| C10 | C11 | H7 | 120.6° | 119.8° |
| C12 | C13 | O3 | 120.0° | 120.2° |
| C12 | C13 | C8 | 120.2° | 119.7° |
| C13 | C12 | H8 | 119.7° | 120.0° |
| CL | C10 | C9 | 119.0° | 119.8° |
| C10 | C9 | C8 | 120.2° | 119.9° |
| C10 | C9 | H6 | 119.9° | 120.1° |
| O3 | C13 | C8 | 119.4° | 120.1° |
| C13 | O3 | H9 | 109.5° | 114.0° |
| C13 | C8 | C9 | 118.3° | 119.6° |
| C13 | C8 | C7 | 119.0° | 120.2° |
| C9 | C8 | C7 | 121.5° | 120.2° |
| C8 | C9 | H6 | 119.9° | 120.0° |
| C8 | C7 | C4 | 122.8° | 120.0° |
| C8 | C7 | O2 | 116.5° | 120.0° |
| C6 | C5 | C4 | 121.0° | 119.9° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C6 | C5 | H4 | 119.5° | 120.0° |
| C5 | C6 | H5 | 120.1° | 119.9° |
| C5 | C4 | C7 | 119.2° | 120.1° |
| C5 | C4 | C3 | 118.6° | 119.8° |
| C4 | C5 | H4 | 119.5° | 120.1° |
| C6 | C1 | O1 | 118.1° | 119.9° |
| C6 | C1 | C2 | 119.7° | 120.2° |
| C1 | C6 | H5 | 120.1° | 120.0° |
| C4 | C7 | O2 | 120.2° | 120.0° |
| C7 | C4 | C3 | 121.3° | 120.1° |
| C4 | C3 | C2 | 120.6° | 119.9° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| O1 | C1 | C2 | 121.6° | 119.9° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | CL | 172.3° | 180.0° |
| C12 | C11 | C10 | C9 | 2.0° | 0.3° |
| C11 | C12 | C13 | O3 | 172.6° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.2° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | CL | C9 | 174.4° | 179.7° |
| C11 | C10 | C9 | C8 | 5.9° | 0.2° |
| C11 | C10 | C9 | H6 | 174.1° | 179.8° |
| C10 | C11 | C12 | H8 | 179.0° | 180.0° |
| C12 | C13 | O3 | C8 | 172.7° | 179.8° |
| C12 | C13 | C8 | C9 | 3.8° | 0.2° |
| C12 | C13 | C8 | C7 | 171.5° | 179.8° |
| C13 | C12 | C11 | H7 | 179.0° | 180.0° |
| C12 | C13 | O3 | H9 | 180.0° | 90.0° |
| CL | C10 | C9 | C8 | 168.3° | 180.0° |
| CL | C10 | C9 | H6 | 11.7° | 0.0° |
| CL | C10 | C11 | H7 | 7.7° | 0.0° |
| C10 | C9 | C8 | C13 | 6.7° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 174.1° | 180.0° |
| C9 | C10 | C11 | H7 | 178.0° | 179.7° |
| O3 | C13 | C8 | C9 | 168.8° | 180.0° |
| O3 | C13 | C8 | C7 | 1.2° | 0.0° |
| O3 | C13 | C12 | H8 | 7.4° | 0.1° |
| C13 | C8 | C9 | C7 | 167.3° | 180.0° |
| C13 | C8 | C7 | C4 | 117.1° | 75.7° |
| C13 | C8 | C7 | O2 | 70.9° | 104.3° |
| C13 | C8 | C9 | H6 | 173.3° | 180.0° |
| C8 | C13 | C12 | H8 | 180.0° | 179.7° |
| C8 | C13 | O3 | H9 | 7.3° | 90.3° |
| C9 | C8 | C7 | C4 | 50.1° | 104.4° |
| C9 | C8 | C7 | O2 | 121.8° | 75.7° |
| C8 | C7 | C4 | C5 | 28.6° | 5.8° |
| C8 | C7 | C4 | O2 | 171.7° | 179.9° |
| C8 | C7 | C4 | C3 | 162.5° | 174.5° |
| C7 | C8 | C9 | H6 | 5.9° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 168.2° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C5 | C6 | C1 | O1 | 170.2° | 180.0° |
| C5 | C6 | C1 | C2 | 2.1° | 0.3° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C5 | C4 | C7 | C3 | 168.9° | 179.7° |
| C5 | C4 | C7 | O2 | 159.7° | 174.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 177.9° | 180.0° |
| C6 | C1 | O1 | C2 | 172.1° | 179.7° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C6 | C1 | C2 | H2 | 178.9° | 179.8° |
| C1 | C6 | C5 | H4 | 178.0° | 180.0° |
| C6 | C1 | O1 | H1 | 180.0° | 89.9° |
| C7 | C4 | C3 | C2 | 169.0° | 180.0° |
| C7 | C4 | C3 | H3 | 11.0° | 0.0° |
| C7 | C4 | C5 | H4 | 11.8° | 0.0° |
| O2 | C7 | C4 | C3 | 9.2° | 5.4° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.0° | 179.7° |
| O1 | C1 | C2 | C3 | 170.9° | 180.0° |
| O1 | C1 | C2 | H2 | 9.1° | 0.1° |
| O1 | C1 | C6 | H5 | 9.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H5 | 177.9° | 179.7° |
| C2 | C1 | O1 | H1 | 7.9° | 90.3° |
| H7 | C11 | C12 | H8 | 0.9° | 0.0° |
| H3 | C3 | C2 | H2 | 0.0° | 0.1° |
| H4 | C5 | C6 | H5 | 2.0° | 0.0° |
