ZES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N13 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | CL6 | sing | 1.74Å | 1.67Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | O34 | doub | 1.22Å | 1.20Å | |
| N11 | C12 | sing | 1.34Å | 1.32Å | Aromatic |
| N11 | C14 | sing | 1.46Å | 1.43Å | |
| C12 | N13 | sing | 1.34Å | 1.42Å | Aromatic |
| C12 | O33 | doub | 1.22Å | 1.22Å | |
| N13 | C27 | sing | 1.47Å | 1.41Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.31Å | Aromatic |
| C18 | F35 | sing | 1.35Å | 1.39Å | |
| C19 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | BR3 | sing | 1.89Å | 1.89Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.51Å | 1.65Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | O31 | doub | 1.21Å | 1.20Å | |
| C28 | O32 | sing | 1.34Å | 1.38Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 120.4° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| C1 | C2 | C3 | 118.3° | 119.5° |
| C1 | C2 | H2 | 120.9° | 120.3° |
| C6 | C1 | H1 | 120.6° | 119.8° |
| C1 | C6 | C5 | 122.1° | 120.7° |
| C1 | C6 | CL6 | 118.7° | 119.7° |
| C3 | C2 | H2 | 120.9° | 120.2° |
| C2 | C3 | C4 | 123.3° | 120.0° |
| C2 | C3 | C10 | 120.1° | 121.8° |
| C4 | C3 | C10 | 116.1° | 118.2° |
| C3 | C4 | C5 | 117.7° | 119.7° |
| C3 | C4 | N13 | 119.3° | 118.8° |
| C3 | C10 | N11 | 121.5° | 118.4° |
| C3 | C10 | O34 | 118.1° | 120.8° |
| C5 | C4 | N13 | 123.0° | 121.5° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | H5 | 120.3° | 120.2° |
| C4 | N13 | C12 | 122.0° | 120.7° |
| C4 | N13 | C27 | 120.2° | 119.7° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C5 | C6 | CL6 | 119.2° | 119.7° |
| N11 | C10 | O34 | 120.5° | 120.8° |
| C10 | N11 | C12 | 122.2° | 121.2° |
| C10 | N11 | C14 | 118.9° | 119.4° |
| C12 | N11 | C14 | 118.8° | 119.4° |
| N11 | C12 | N13 | 117.7° | 122.8° |
| N11 | C12 | O33 | 119.5° | 118.6° |
| N11 | C14 | C15 | 112.6° | 109.5° |
| N11 | C14 | H141 | 107.8° | 109.5° |
| N11 | C14 | H142 | 108.5° | 109.5° |
| N13 | C12 | O33 | 122.7° | 118.6° |
| C12 | N13 | C27 | 116.6° | 119.6° |
| N13 | C27 | C28 | 109.0° | 109.4° |
| N13 | C27 | H271 | 109.7° | 109.5° |
| N13 | C27 | H272 | 109.6° | 109.4° |
| C15 | C14 | H141 | 107.7° | 109.5° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C14 | C15 | C18 | 116.4° | 120.0° |
| C14 | C15 | C22 | 125.5° | 120.0° |
| H141 | C14 | H142 | 111.9° | 109.4° |
| C18 | C15 | C22 | 118.1° | 120.0° |
| C15 | C18 | C19 | 122.4° | 119.9° |
| C15 | C18 | F35 | 118.5° | 120.0° |
| C15 | C22 | C21 | 118.3° | 120.0° |
| C15 | C22 | H22 | 120.9° | 120.0° |
| C19 | C18 | F35 | 119.0° | 120.1° |
| C18 | C19 | C20 | 118.1° | 120.0° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C20 | C19 | H19 | 121.0° | 120.0° |
| C19 | C20 | C21 | 123.2° | 120.0° |
| C19 | C20 | BR3 | 115.0° | 120.0° |
| C21 | C20 | BR3 | 121.8° | 120.0° |
| C20 | C21 | C22 | 119.4° | 120.1° |
| C20 | C21 | H21 | 120.3° | 120.0° |
| C22 | C21 | H21 | 120.3° | 119.9° |
| C21 | C22 | H22 | 120.8° | 120.0° |
| C28 | C27 | H271 | 109.7° | 109.5° |
| C28 | C27 | H272 | 109.7° | 109.5° |
| C27 | C28 | O31 | 126.8° | 120.0° |
| C27 | C28 | O32 | 109.1° | 120.0° |
| H271 | C27 | H272 | 109.1° | 109.5° |
| O31 | C28 | O32 | 124.1° | 120.0° |
| C28 | O32 | H32 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 6.2° | 0.3° |
| C1 | C2 | C3 | C10 | 165.4° | 180.0° |
| C2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C2 | C1 | C6 | CL6 | 177.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C6 | C1 | C2 | H2 | 179.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.5° | 0.2° |
| C1 | C6 | C5 | CL6 | 179.8° | 179.9° |
| C1 | C6 | C5 | H5 | 178.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.1° | 180.0° |
| H1 | C1 | C2 | H2 | 1.0° | 0.0° |
| H1 | C1 | C6 | C5 | 177.2° | 180.0° |
| H1 | C1 | C6 | CL6 | 2.6° | 0.1° |
| C2 | C3 | C4 | C10 | 171.9° | 179.7° |
| C2 | C3 | C4 | C5 | 7.4° | 0.6° |
| C2 | C3 | C4 | N13 | 175.3° | 179.8° |
| C2 | C3 | C10 | N11 | 178.9° | 179.9° |
| C2 | C3 | C10 | O34 | 1.9° | 0.1° |
| H2 | C2 | C3 | C4 | 173.8° | 179.8° |
| H2 | C2 | C3 | C10 | 14.7° | 0.1° |
| C3 | C4 | C5 | N13 | 177.2° | 179.2° |
| C3 | C4 | C5 | C6 | 3.4° | 0.6° |
| C3 | C4 | C5 | H5 | 176.6° | 179.7° |
| C4 | C3 | C10 | N11 | 9.0° | 0.2° |
| C4 | C3 | C10 | O34 | 170.2° | 179.7° |
| C3 | C4 | N13 | C12 | 7.6° | 0.6° |
| C3 | C4 | N13 | C27 | 174.5° | 179.8° |
| C10 | C3 | C4 | C5 | 164.4° | 179.7° |
| C10 | C3 | C4 | N13 | 12.9° | 0.5° |
| C3 | C10 | N11 | O34 | 179.2° | 180.0° |
| C3 | C10 | N11 | C12 | 1.2° | 0.0° |
| C3 | C10 | N11 | C14 | 177.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | CL6 | 178.7° | 179.7° |
| C5 | C4 | N13 | C12 | 169.6° | 179.8° |
| C5 | C4 | N13 | C27 | 2.7° | 0.6° |
| N13 | C4 | C5 | C6 | 179.3° | 179.7° |
| N13 | C4 | C5 | H5 | 0.7° | 0.6° |
| C4 | N13 | C12 | N11 | 2.7° | 0.3° |
| C4 | N13 | C12 | C27 | 167.4° | 179.6° |
| C4 | N13 | C12 | O33 | 179.7° | 179.7° |
| C4 | N13 | C27 | C28 | 100.2° | 90.3° |
| C4 | N13 | C27 | H271 | 139.6° | 149.7° |
| C4 | N13 | C27 | H272 | 19.9° | 29.7° |
| H5 | C5 | C6 | CL6 | 1.3° | 0.0° |
| C10 | N11 | C12 | C14 | 176.3° | 180.0° |
| C10 | N11 | C12 | N13 | 7.1° | 0.0° |
| C10 | N11 | C12 | O33 | 175.9° | 180.0° |
| C10 | N11 | C14 | C15 | 76.1° | 90.0° |
| C10 | N11 | C14 | H141 | 42.5° | 30.0° |
| C10 | N11 | C14 | H142 | 163.9° | 150.0° |
| O34 | C10 | N11 | C12 | 179.6° | 180.0° |
| O34 | C10 | N11 | C14 | 3.3° | 0.0° |
| N11 | C12 | N13 | O33 | 177.0° | 180.0° |
| N11 | C12 | N13 | C27 | 164.6° | 180.0° |
| C12 | N11 | C14 | C15 | 107.5° | 90.0° |
| C12 | N11 | C14 | H141 | 133.9° | 150.0° |
| C12 | N11 | C14 | H142 | 12.5° | 30.0° |
| C14 | N11 | C12 | N13 | 176.6° | 180.0° |
| C14 | N11 | C12 | O33 | 0.4° | 0.0° |
| N11 | C14 | C15 | H141 | 118.7° | 120.0° |
| N11 | C14 | C15 | H142 | 120.0° | 120.0° |
| N11 | C14 | H141 | H142 | 119.2° | 120.0° |
| N11 | C14 | C15 | C18 | 157.8° | 60.3° |
| N11 | C14 | C15 | C22 | 21.7° | 120.0° |
| C12 | N13 | C27 | C28 | 67.4° | 90.1° |
| C12 | N13 | C27 | H271 | 52.8° | 29.9° |
| C12 | N13 | C27 | H272 | 172.6° | 150.0° |
| O33 | C12 | N13 | C27 | 12.3° | 0.1° |
| N13 | C27 | C28 | H271 | 120.2° | 120.0° |
| N13 | C27 | C28 | H272 | 120.0° | 119.9° |
| N13 | C27 | H271 | H272 | 120.1° | 120.0° |
| N13 | C27 | C28 | O31 | 12.9° | 0.0° |
| N13 | C27 | C28 | O32 | 167.8° | 180.0° |
| C15 | C14 | H141 | H142 | 119.1° | 120.0° |
| C14 | C15 | C18 | C22 | 179.5° | 179.7° |
| C14 | C15 | C18 | C19 | 171.4° | 179.8° |
| C14 | C15 | C18 | F35 | 10.8° | 0.2° |
| C14 | C15 | C22 | C21 | 176.4° | 180.0° |
| C14 | C15 | C22 | H22 | 3.6° | 0.0° |
| H141 | C14 | C15 | C18 | 83.6° | 179.7° |
| H141 | C14 | C15 | C22 | 97.0° | 0.0° |
| H142 | C14 | C15 | C18 | 37.7° | 59.7° |
| H142 | C14 | C15 | C22 | 141.7° | 120.0° |
| C15 | C18 | C19 | F35 | 177.8° | 179.5° |
| C15 | C18 | C19 | C20 | 7.7° | 0.5° |
| C15 | C18 | C19 | H19 | 172.3° | 179.8° |
| C18 | C15 | C22 | C21 | 3.0° | 0.3° |
| C18 | C15 | C22 | H22 | 177.0° | 179.7° |
| C22 | C15 | C18 | C19 | 8.0° | 0.5° |
| C22 | C15 | C18 | F35 | 169.8° | 180.0° |
| C15 | C22 | C21 | C20 | 1.8° | 0.0° |
| C15 | C22 | C21 | H22 | 180.0° | 180.0° |
| C15 | C22 | C21 | H21 | 178.2° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 2.5° | 0.3° |
| C18 | C19 | C20 | BR3 | 180.0° | 179.7° |
| F35 | C18 | C19 | C20 | 170.1° | 180.0° |
| F35 | C18 | C19 | H19 | 9.9° | 0.2° |
| C19 | C20 | C21 | BR3 | 177.4° | 180.0° |
| C19 | C20 | C21 | C22 | 2.3° | 0.0° |
| C19 | C20 | C21 | H21 | 177.7° | 180.0° |
| H19 | C19 | C20 | C21 | 177.5° | 180.0° |
| H19 | C19 | C20 | BR3 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 178.2° | 180.0° |
| BR3 | C20 | C21 | C22 | 175.1° | 180.0° |
| BR3 | C20 | C21 | H21 | 4.9° | 0.1° |
| H21 | C21 | C22 | H22 | 1.8° | 0.1° |
| C28 | C27 | H271 | H272 | 120.2° | 120.0° |
| C27 | C28 | O31 | O32 | 179.2° | 180.0° |
| C27 | C28 | O32 | H32 | 179.4° | 180.0° |
| H271 | C27 | C28 | O31 | 133.1° | 120.0° |
| H271 | C27 | C28 | O32 | 47.6° | 60.0° |
| H272 | C27 | C28 | O31 | 107.1° | 120.0° |
| H272 | C27 | C28 | O32 | 72.2° | 60.0° |
| O31 | C28 | O32 | H32 | 0.0° | 0.0° |
