5ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| O01 | C01 | sing | 1.36Å | 1.38Å | |
| C01 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.37Å | 1.53Å | Aromatic |
| C10 | C07 | doub | 1.35Å | 1.44Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.49Å | |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.44Å | Aromatic |
| C07 | S01 | sing | 1.76Å | 1.66Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | CL1 | sing | 1.74Å | 1.73Å | |
| C08 | S01 | sing | 1.76Å | 1.65Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | O02 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | CL2 | sing | 1.74Å | 1.73Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| O02 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 120.8° | 120.1° |
| C02 | C03 | C04 | 124.2° | 120.0° |
| C03 | C02 | H1 | 119.6° | 120.0° |
| C02 | C03 | H2 | 117.9° | 120.0° |
| C02 | C01 | O01 | 121.8° | 119.9° |
| C02 | C01 | C06 | 116.1° | 120.2° |
| C01 | C02 | H1 | 119.6° | 119.9° |
| C03 | C04 | C07 | 121.0° | 120.1° |
| C03 | C04 | C05 | 114.4° | 119.8° |
| C04 | C03 | H2 | 117.9° | 120.0° |
| O01 | C01 | C06 | 122.1° | 119.8° |
| C01 | O01 | H4 | 109.5° | 114.0° |
| C01 | C06 | C05 | 123.1° | 120.1° |
| C01 | C06 | H3 | 118.4° | 120.0° |
| C09 | C10 | C07 | 112.3° | 114.9° |
| C10 | C09 | C08 | 112.0° | 114.9° |
| C10 | C09 | H5 | 124.0° | 122.6° |
| C09 | C10 | H6 | 123.8° | 122.6° |
| C10 | C07 | C04 | 125.0° | 125.2° |
| C10 | C07 | S01 | 105.6° | 109.6° |
| C07 | C10 | H6 | 123.8° | 122.5° |
| C07 | C04 | C05 | 124.6° | 120.1° |
| C04 | C07 | S01 | 129.4° | 125.2° |
| C04 | C05 | C06 | 121.4° | 119.9° |
| C04 | C05 | CL1 | 120.2° | 120.0° |
| C09 | C08 | S01 | 105.9° | 109.6° |
| C09 | C08 | C11 | 125.1° | 125.3° |
| C08 | C09 | H5 | 124.0° | 122.5° |
| C07 | S01 | C08 | 104.1° | 91.0° |
| C06 | C05 | CL1 | 118.4° | 120.1° |
| C05 | C06 | H3 | 118.5° | 119.9° |
| S01 | C08 | C11 | 128.9° | 125.1° |
| C08 | C11 | C12 | 122.3° | 120.1° |
| C08 | C11 | C16 | 122.5° | 120.1° |
| C13 | C12 | C11 | 123.5° | 119.9° |
| C12 | C13 | C14 | 120.9° | 120.2° |
| C13 | C12 | H7 | 118.2° | 120.1° |
| C12 | C13 | H8 | 119.5° | 119.9° |
| C12 | C11 | C16 | 115.2° | 119.8° |
| C11 | C12 | H7 | 118.2° | 120.0° |
| C13 | C14 | O02 | 121.8° | 119.9° |
| C13 | C14 | C15 | 116.4° | 120.2° |
| C14 | C13 | H8 | 119.5° | 119.9° |
| C11 | C16 | C15 | 121.3° | 119.9° |
| C11 | C16 | CL2 | 119.4° | 120.1° |
| O02 | C14 | C15 | 121.8° | 119.9° |
| C14 | O02 | H10 | 109.5° | 114.0° |
| C14 | C15 | C16 | 122.7° | 120.1° |
| C14 | C15 | H9 | 118.6° | 120.0° |
| C15 | C16 | CL2 | 119.4° | 120.1° |
| C16 | C15 | H9 | 118.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | O01 | 179.9° | 179.8° |
| C03 | C02 | C01 | C06 | 0.0° | 0.1° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | O01 | C06 | 179.9° | 179.7° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C06 | H3 | 179.8° | 180.0° |
| C02 | C01 | O01 | H4 | 180.0° | 89.7° |
| C03 | C04 | C07 | C10 | 35.6° | 129.7° |
| C03 | C04 | C07 | C05 | 178.8° | 180.0° |
| C03 | C04 | C07 | S01 | 144.5° | 50.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | CL1 | 179.9° | 180.0° |
| C04 | C03 | C02 | H1 | 179.8° | 180.0° |
| O01 | C01 | C06 | C05 | 179.9° | 179.7° |
| O01 | C01 | C02 | H1 | 0.1° | 0.3° |
| O01 | C01 | C06 | H3 | 0.1° | 0.3° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C01 | C06 | C05 | CL1 | 180.0° | 180.0° |
| C06 | C01 | C02 | H1 | 180.0° | 180.0° |
| C06 | C01 | O01 | H4 | 0.1° | 90.0° |
| C09 | C10 | C07 | H6 | 180.0° | 179.6° |
| C09 | C10 | C07 | C04 | 179.9° | 179.8° |
| C10 | C09 | C08 | H5 | 180.0° | 179.7° |
| C09 | C10 | C07 | S01 | 0.1° | 0.5° |
| C10 | C09 | C08 | S01 | 0.0° | 0.3° |
| C10 | C09 | C08 | C11 | 179.7° | 179.8° |
| C10 | C07 | C04 | S01 | 180.0° | 179.7° |
| C10 | C07 | C04 | C05 | 143.2° | 50.3° |
| C07 | C10 | C09 | C08 | 0.1° | 0.5° |
| C10 | C07 | S01 | C08 | 0.0° | 0.2° |
| C07 | C10 | C09 | H5 | 179.9° | 179.8° |
| C07 | C04 | C05 | C06 | 179.6° | 180.0° |
| C07 | C04 | C05 | CL1 | 1.0° | 0.0° |
| C04 | C07 | S01 | C08 | 179.9° | 180.0° |
| C07 | C04 | C03 | H2 | 0.5° | 0.0° |
| C04 | C07 | C10 | H6 | 0.1° | 0.2° |
| C05 | C04 | C07 | S01 | 36.8° | 130.0° |
| C04 | C05 | C06 | CL1 | 179.4° | 180.0° |
| C05 | C04 | C03 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | H3 | 179.4° | 180.0° |
| C09 | C08 | S01 | C07 | 0.0° | 0.0° |
| C09 | C08 | S01 | C11 | 179.6° | 179.9° |
| C09 | C08 | C11 | C12 | 58.2° | 49.7° |
| C09 | C08 | C11 | C16 | 120.3° | 129.9° |
| C08 | C09 | C10 | H6 | 179.9° | 180.0° |
| C07 | S01 | C08 | C11 | 179.6° | 180.0° |
| S01 | C07 | C10 | H6 | 180.0° | 180.0° |
| CL1 | C05 | C06 | H3 | 0.0° | 0.0° |
| S01 | C08 | C11 | C12 | 122.2° | 130.4° |
| S01 | C08 | C11 | C16 | 59.2° | 50.0° |
| S01 | C08 | C09 | H5 | 180.0° | 180.0° |
| C08 | C11 | C12 | C13 | 179.3° | 180.0° |
| C08 | C11 | C12 | C16 | 178.6° | 179.6° |
| C08 | C11 | C16 | C15 | 179.4° | 179.7° |
| C08 | C11 | C16 | CL2 | 1.1° | 0.0° |
| C11 | C08 | C09 | H5 | 0.3° | 0.0° |
| C08 | C11 | C12 | H7 | 0.7° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.7° | 0.4° |
| C12 | C13 | C14 | O02 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C16 | C15 | 0.8° | 0.6° |
| C12 | C11 | C16 | CL2 | 179.7° | 179.7° |
| C11 | C12 | C13 | H8 | 179.7° | 180.0° |
| C13 | C14 | O02 | C15 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | H7 | 179.7° | 179.9° |
| C13 | C14 | C15 | H9 | 179.9° | 179.9° |
| C13 | C14 | O02 | H10 | 180.0° | 90.0° |
| C11 | C16 | C15 | C14 | 0.5° | 0.5° |
| C11 | C16 | C15 | CL2 | 179.5° | 179.7° |
| C16 | C11 | C12 | H7 | 179.3° | 179.8° |
| C11 | C16 | C15 | H9 | 179.5° | 179.6° |
| O02 | C14 | C15 | C16 | 180.0° | 179.7° |
| O02 | C14 | C13 | H8 | 0.0° | 0.0° |
| O02 | C14 | C15 | H9 | 0.0° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 179.8° |
| C14 | C15 | C16 | CL2 | 180.0° | 179.7° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | O02 | H10 | 0.1° | 90.0° |
| CL2 | C16 | C15 | H9 | 0.0° | 0.1° |
| H1 | C02 | C03 | H2 | 0.2° | 0.0° |
| H5 | C09 | C10 | H6 | 0.0° | 0.2° |
| H7 | C12 | C13 | H8 | 0.3° | 0.2° |
