3EU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C19 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.76Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | OXT | sing | 1.34Å | 46.46Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C19 | C20 | 119.6° | 120.0° |
| CL1 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C19 | C20 | H8 | 119.8° | 120.0° |
| C19 | C18 | C17 | 119.6° | 119.9° |
| C19 | C18 | H7 | 120.2° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.0° |
| C20 | C15 | C13 | 120.3° | 120.0° |
| C15 | C20 | H8 | 119.8° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | CL2 | 119.9° | 120.0° |
| C17 | C18 | H7 | 120.2° | 120.1° |
| C16 | C15 | C13 | 120.8° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C15 | C13 | C12 | 106.6° | 109.5° |
| C15 | C13 | H4 | 110.2° | 109.5° |
| C15 | C13 | H5 | 110.2° | 109.4° |
| C16 | C17 | CL2 | 120.3° | 120.0° |
| C17 | C16 | H6 | 119.6° | 120.0° |
| C13 | C12 | O14 | 117.9° | 120.0° |
| C12 | C13 | H4 | 110.2° | 109.5° |
| C12 | C13 | H5 | 110.2° | 109.5° |
| C13 | C12 | OXT | 111.8° | 120.0° |
| O14 | C12 | OXT | 55.9° | 120.0° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| C12 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C19 | C20 | C18 | 179.7° | 179.5° |
| CL1 | C19 | C20 | C15 | 179.8° | 180.0° |
| CL1 | C19 | C18 | C17 | 179.7° | 179.7° |
| CL1 | C19 | C18 | H7 | 0.2° | 0.3° |
| CL1 | C19 | C20 | H8 | 0.2° | 0.6° |
| C19 | C20 | C15 | H8 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | C20 | C15 | C16 | 0.6° | 0.5° |
| C19 | C20 | C15 | C13 | 176.1° | 179.7° |
| C20 | C19 | C18 | H7 | 179.9° | 179.8° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | CL2 | 179.6° | 180.0° |
| C18 | C19 | C20 | H8 | 179.9° | 179.9° |
| C20 | C15 | C16 | C13 | 175.4° | 179.8° |
| C20 | C15 | C16 | C17 | 1.4° | 0.3° |
| C20 | C15 | C13 | C12 | 77.9° | 90.2° |
| C20 | C15 | C13 | H4 | 41.7° | 149.8° |
| C20 | C15 | C13 | H5 | 162.6° | 29.8° |
| C20 | C15 | C16 | H6 | 178.7° | 179.8° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C18 | C17 | C16 | CL2 | 178.9° | 179.9° |
| C18 | C17 | C16 | H6 | 178.6° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL2 | 179.7° | 179.9° |
| C16 | C15 | C13 | C12 | 97.5° | 90.0° |
| C16 | C15 | C13 | H4 | 143.0° | 30.0° |
| C16 | C15 | C13 | H5 | 22.1° | 150.0° |
| C16 | C15 | C20 | H8 | 179.4° | 180.0° |
| C13 | C15 | C16 | C17 | 176.8° | 180.0° |
| C15 | C13 | C12 | H4 | 119.6° | 120.0° |
| C15 | C13 | C12 | H5 | 119.5° | 120.0° |
| C15 | C13 | C12 | O14 | 87.2° | 0.2° |
| C15 | C13 | H4 | H5 | 121.3° | 120.0° |
| C13 | C15 | C16 | H6 | 3.2° | 0.0° |
| C13 | C15 | C20 | H8 | 4.0° | 0.3° |
| C15 | C13 | C12 | OXT | 25.3° | 180.0° |
| C16 | C17 | C18 | H7 | 179.3° | 180.0° |
| CL2 | C17 | C16 | H6 | 0.3° | 0.0° |
| CL2 | C17 | C18 | H7 | 0.4° | 0.0° |
| C13 | C12 | O14 | OXT | 98.6° | 179.8° |
| C12 | C13 | H4 | H5 | 121.3° | 120.0° |
| C13 | C12 | OXT | HXT | 90.0° | 180.0° |
| O14 | C12 | C13 | H4 | 32.4° | 120.2° |
| O14 | C12 | C13 | H5 | 153.3° | 119.8° |
| O14 | C12 | OXT | HXT | 90.0° | 0.2° |
| H4 | C13 | C12 | OXT | 94.3° | 60.0° |
| H5 | C13 | C12 | OXT | 144.8° | 60.0° |
