ZLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| BR1 | C2 | sing | 1.89Å | 1.95Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.33Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N12 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| N15 | C18 | sing | 1.47Å | 1.49Å | |
| F26 | C21 | sing | 1.35Å | 1.32Å | |
| C20 | C21 | doub | 1.38Å | 1.27Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.27Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.28Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C24 | doub | 1.38Å | 1.27Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.29Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.28Å | Aromatic |
| C23 | F25 | sing | 1.35Å | 1.32Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C2 | 120.9° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C7 | C6 | H20 | 119.8° | 120.0° |
| C6 | C7 | H21 | 119.6° | 120.0° |
| C7 | C2 | BR1 | 121.4° | 120.0° |
| C7 | C2 | C3 | 119.0° | 120.0° |
| C2 | C7 | H21 | 119.6° | 120.0° |
| C6 | C5 | C8 | 120.3° | 120.0° |
| C6 | C5 | C4 | 117.9° | 120.0° |
| C5 | C6 | H20 | 119.8° | 120.0° |
| BR1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H19 | 119.9° | 120.0° |
| C8 | C5 | C4 | 121.8° | 120.0° |
| C5 | C8 | N9 | 112.8° | 109.4° |
| C5 | C8 | H16 | 108.6° | 109.5° |
| C5 | C8 | H17 | 108.6° | 109.5° |
| C5 | C4 | C3 | 121.7° | 120.0° |
| C5 | C4 | H18 | 119.2° | 119.9° |
| C8 | N9 | C10 | 117.4° | 120.0° |
| C8 | N9 | H15 | 121.3° | 120.0° |
| N9 | C8 | H16 | 108.6° | 109.4° |
| N9 | C8 | H17 | 108.7° | 109.5° |
| C3 | C4 | H18 | 119.2° | 120.0° |
| C4 | C3 | H19 | 119.9° | 120.0° |
| N9 | C10 | O11 | 118.4° | 120.0° |
| N9 | C10 | N12 | 119.9° | 120.0° |
| C10 | N9 | H15 | 121.3° | 120.0° |
| O11 | C10 | N12 | 121.6° | 120.1° |
| C10 | N12 | C13 | 115.7° | 120.9° |
| C10 | N12 | C17 | 115.7° | 120.9° |
| N12 | C13 | C14 | 113.2° | 108.6° |
| C13 | N12 | C17 | 115.5° | 118.2° |
| N12 | C13 | H9 | 108.6° | 109.6° |
| N12 | C13 | H10 | 108.5° | 109.6° |
| C13 | C14 | N15 | 109.9° | 109.3° |
| C13 | C14 | H7 | 109.4° | 109.5° |
| C13 | C14 | H8 | 109.3° | 109.5° |
| C14 | C13 | H9 | 108.5° | 109.7° |
| C14 | C13 | H10 | 108.5° | 109.6° |
| N12 | C17 | C16 | 111.9° | 108.5° |
| N12 | C17 | H13 | 108.9° | 109.6° |
| N12 | C17 | H14 | 108.9° | 109.7° |
| C14 | N15 | C16 | 106.6° | 111.2° |
| C14 | N15 | C18 | 114.5° | 111.0° |
| N15 | C14 | H7 | 109.4° | 109.4° |
| N15 | C14 | H8 | 109.4° | 109.5° |
| C17 | C16 | N15 | 110.7° | 109.4° |
| C17 | C16 | H11 | 109.2° | 109.5° |
| C17 | C16 | H12 | 109.2° | 109.5° |
| C16 | C17 | H13 | 108.9° | 109.7° |
| C16 | C17 | H14 | 108.8° | 109.6° |
| C16 | N15 | C18 | 109.6° | 111.0° |
| N15 | C16 | H11 | 109.2° | 109.5° |
| N15 | C16 | H12 | 109.1° | 109.5° |
| N15 | C18 | C19 | 115.4° | 109.5° |
| N15 | C18 | H4 | 108.0° | 109.5° |
| N15 | C18 | H5 | 108.0° | 109.4° |
| F26 | C21 | C20 | 119.1° | 120.0° |
| F26 | C21 | C22 | 120.6° | 120.0° |
| C21 | C20 | C19 | 120.8° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C21 | C20 | H1 | 119.6° | 120.0° |
| C20 | C19 | C18 | 119.4° | 119.9° |
| C20 | C19 | C24 | 119.7° | 120.1° |
| C19 | C20 | H1 | 119.6° | 120.0° |
| C21 | C22 | C23 | 118.6° | 119.9° |
| C21 | C22 | H2 | 120.7° | 120.1° |
| C18 | C19 | C24 | 120.9° | 120.0° |
| C19 | C18 | H4 | 108.0° | 109.5° |
| C19 | C18 | H5 | 108.0° | 109.5° |
| C19 | C24 | C23 | 119.8° | 120.0° |
| C19 | C24 | H3 | 120.2° | 120.1° |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C22 | C23 | F25 | 119.9° | 120.0° |
| C23 | C22 | H2 | 120.7° | 120.0° |
| C24 | C23 | F25 | 119.4° | 120.0° |
| C23 | C24 | H3 | 120.1° | 119.9° |
| H4 | C18 | H5 | 109.4° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.6° |
| H9 | C13 | H10 | 109.5° | 109.7° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.4° | 109.7° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C2 | H21 | 180.0° | 180.0° |
| C7 | C6 | C5 | H20 | 180.0° | 180.0° |
| C6 | C7 | C2 | BR1 | 179.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.3° |
| C7 | C6 | C5 | C8 | 179.3° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C2 | BR1 | C3 | 179.7° | 179.8° |
| C7 | C2 | C3 | C4 | 0.3° | 0.2° |
| C7 | C2 | C3 | H19 | 179.7° | 179.8° |
| C2 | C7 | C6 | H20 | 179.6° | 180.0° |
| C6 | C5 | C8 | C4 | 179.1° | 179.6° |
| C6 | C5 | C8 | N9 | 162.3° | 90.3° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C8 | H16 | 77.2° | 149.7° |
| C6 | C5 | C8 | H17 | 41.8° | 29.7° |
| C6 | C5 | C4 | H18 | 179.7° | 179.7° |
| C5 | C6 | C7 | H21 | 179.7° | 179.9° |
| BR1 | C2 | C3 | C4 | 180.0° | 180.0° |
| BR1 | C2 | C3 | H19 | 0.0° | 0.0° |
| BR1 | C2 | C7 | H21 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H19 | 180.0° | 180.0° |
| C2 | C3 | C4 | H18 | 179.9° | 180.0° |
| C3 | C2 | C7 | H21 | 179.5° | 179.8° |
| C5 | C8 | N9 | H16 | 120.5° | 120.0° |
| C5 | C8 | N9 | H17 | 120.5° | 120.0° |
| C8 | C5 | C4 | C3 | 179.5° | 180.0° |
| C5 | C8 | N9 | C10 | 83.4° | 180.0° |
| C5 | C8 | N9 | H15 | 96.6° | 0.0° |
| C5 | C8 | H16 | H17 | 118.4° | 120.1° |
| C8 | C5 | C4 | H18 | 0.5° | 0.1° |
| C8 | C5 | C6 | H20 | 0.7° | 0.1° |
| C4 | C5 | C8 | N9 | 16.9° | 90.0° |
| C5 | C4 | C3 | H18 | 180.0° | 180.0° |
| C4 | C5 | C8 | H16 | 103.6° | 29.9° |
| C4 | C5 | C8 | H17 | 137.4° | 150.0° |
| C5 | C4 | C3 | H19 | 179.9° | 179.9° |
| C4 | C5 | C6 | H20 | 179.9° | 179.7° |
| C8 | N9 | C10 | H15 | 180.0° | 180.0° |
| C8 | N9 | C10 | O11 | 2.0° | 5.0° |
| C8 | N9 | C10 | N12 | 173.9° | 174.9° |
| N9 | C8 | H16 | H17 | 118.5° | 120.0° |
| N9 | C10 | O11 | N12 | 175.8° | 179.9° |
| N9 | C10 | N12 | C13 | 42.2° | 175.0° |
| N9 | C10 | N12 | C17 | 178.2° | 5.0° |
| C10 | N9 | C8 | H16 | 37.1° | 60.0° |
| C10 | N9 | C8 | H17 | 156.1° | 60.0° |
| O11 | C10 | N12 | C13 | 133.5° | 5.0° |
| O11 | C10 | N12 | C17 | 6.1° | 175.0° |
| O11 | C10 | N9 | H15 | 178.0° | 175.0° |
| C10 | N12 | C13 | C17 | 139.7° | 180.0° |
| C10 | N12 | C13 | C14 | 178.5° | 128.8° |
| C10 | N12 | C17 | C16 | 178.1° | 128.9° |
| C10 | N12 | C13 | H9 | 57.9° | 111.4° |
| C10 | N12 | C13 | H10 | 61.0° | 9.1° |
| C10 | N12 | C17 | H13 | 61.5° | 9.1° |
| C10 | N12 | C17 | H14 | 57.7° | 111.4° |
| N12 | C10 | N9 | H15 | 6.1° | 5.1° |
| N12 | C13 | C14 | H9 | 120.6° | 119.7° |
| N12 | C13 | C14 | H10 | 120.5° | 119.7° |
| N12 | C13 | C14 | N15 | 52.9° | 53.9° |
| C13 | N12 | C17 | C16 | 42.2° | 51.1° |
| N12 | C13 | C14 | H7 | 67.2° | 173.7° |
| N12 | C13 | C14 | H8 | 173.0° | 66.1° |
| N12 | C13 | H9 | H10 | 118.3° | 120.4° |
| C13 | N12 | C17 | H13 | 78.1° | 170.9° |
| C13 | N12 | C17 | H14 | 162.6° | 68.6° |
| C14 | C13 | N12 | C17 | 41.8° | 51.2° |
| C13 | C14 | N15 | H7 | 120.1° | 119.9° |
| C13 | C14 | N15 | H8 | 120.1° | 120.0° |
| C13 | C14 | N15 | C16 | 64.3° | 63.1° |
| C13 | C14 | N15 | C18 | 174.4° | 172.8° |
| C13 | C14 | H7 | H8 | 119.8° | 120.2° |
| C14 | C13 | H9 | H10 | 118.3° | 120.5° |
| N12 | C17 | C16 | H13 | 120.4° | 119.7° |
| N12 | C17 | C16 | H14 | 120.4° | 119.8° |
| N12 | C17 | C16 | N15 | 54.8° | 53.8° |
| C17 | N12 | C13 | H9 | 162.3° | 68.6° |
| C17 | N12 | C13 | H10 | 78.7° | 170.9° |
| N12 | C17 | C16 | H11 | 175.0° | 66.2° |
| N12 | C17 | C16 | H12 | 65.4° | 173.8° |
| N12 | C17 | H13 | H14 | 118.9° | 120.5° |
| C14 | N15 | C16 | C17 | 66.0° | 63.1° |
| C14 | N15 | C16 | C18 | 124.4° | 124.1° |
| C14 | N15 | C18 | C19 | 68.8° | 65.7° |
| C14 | N15 | C18 | H4 | 170.3° | 54.3° |
| C14 | N15 | C18 | H5 | 52.1° | 174.3° |
| N15 | C14 | H7 | H8 | 119.8° | 120.1° |
| N15 | C14 | C13 | H9 | 173.5° | 65.9° |
| N15 | C14 | C13 | H10 | 67.6° | 173.6° |
| C14 | N15 | C16 | H11 | 173.8° | 56.9° |
| C14 | N15 | C16 | H12 | 54.2° | 176.8° |
| C17 | C16 | N15 | H11 | 120.2° | 120.0° |
| C17 | C16 | N15 | H12 | 120.2° | 120.0° |
| C17 | C16 | N15 | C18 | 169.6° | 172.8° |
| C17 | C16 | H11 | H12 | 119.4° | 120.0° |
| C16 | C17 | H13 | H14 | 118.9° | 120.4° |
| C16 | N15 | C18 | C19 | 171.6° | 170.0° |
| C16 | N15 | C18 | H4 | 50.7° | 69.9° |
| C16 | N15 | C18 | H5 | 67.5° | 50.0° |
| C16 | N15 | C14 | H7 | 55.8° | 177.0° |
| C16 | N15 | C14 | H8 | 175.7° | 56.9° |
| N15 | C16 | H11 | H12 | 119.4° | 120.0° |
| N15 | C16 | C17 | H13 | 65.6° | 173.6° |
| N15 | C16 | C17 | H14 | 175.2° | 66.0° |
| N15 | C18 | C19 | C20 | 88.9° | 90.0° |
| N15 | C18 | C19 | H4 | 120.9° | 120.0° |
| N15 | C18 | C19 | H5 | 120.9° | 119.9° |
| N15 | C18 | C19 | C24 | 93.0° | 90.0° |
| N15 | C18 | H4 | H5 | 117.3° | 119.9° |
| C18 | N15 | C14 | H7 | 65.6° | 52.9° |
| C18 | N15 | C14 | H8 | 54.3° | 67.2° |
| C18 | N15 | C16 | H11 | 49.4° | 67.2° |
| C18 | N15 | C16 | H12 | 70.2° | 52.8° |
| F26 | C21 | C20 | C22 | 179.5° | 179.7° |
| F26 | C21 | C20 | C19 | 179.5° | 180.0° |
| F26 | C21 | C22 | C23 | 179.0° | 180.0° |
| F26 | C21 | C20 | H1 | 0.6° | 0.1° |
| F26 | C21 | C22 | H2 | 1.0° | 0.1° |
| C21 | C20 | C19 | H1 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C21 | C20 | C19 | C24 | 1.7° | 0.1° |
| C20 | C21 | C22 | C23 | 1.5° | 0.3° |
| C20 | C21 | C22 | H2 | 178.5° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C19 | C18 | C24 | 178.1° | 180.0° |
| C20 | C19 | C24 | C23 | 1.7° | 0.2° |
| C20 | C19 | C24 | H3 | 178.3° | 179.9° |
| C20 | C19 | C18 | H4 | 150.2° | 150.0° |
| C20 | C19 | C18 | H5 | 32.0° | 30.0° |
| C21 | C22 | C23 | H2 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.5° | 0.0° |
| C21 | C22 | C23 | F25 | 179.1° | 180.0° |
| C22 | C21 | C20 | H1 | 179.9° | 179.7° |
| C18 | C19 | C24 | C23 | 179.8° | 179.8° |
| C18 | C19 | C20 | H1 | 0.1° | 0.0° |
| C18 | C19 | C24 | H3 | 0.2° | 0.0° |
| C19 | C18 | H4 | H5 | 117.3° | 120.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.2° |
| C19 | C24 | C23 | H3 | 180.0° | 179.7° |
| C19 | C24 | C23 | F25 | 179.3° | 179.8° |
| C24 | C19 | C20 | H1 | 178.3° | 180.0° |
| C24 | C19 | C18 | H4 | 27.9° | 30.0° |
| C24 | C19 | C18 | H5 | 146.1° | 150.0° |
| C22 | C23 | C24 | F25 | 179.4° | 180.0° |
| C22 | C23 | C24 | H3 | 179.9° | 180.0° |
| C24 | C23 | C22 | H2 | 178.5° | 180.0° |
| F25 | C23 | C22 | H2 | 0.9° | 0.0° |
| F25 | C23 | C24 | H3 | 0.7° | 0.1° |
| H7 | C14 | C13 | H9 | 53.4° | 54.0° |
| H7 | C14 | C13 | H10 | 172.3° | 66.5° |
| H8 | C14 | C13 | H9 | 66.5° | 174.2° |
| H8 | C14 | C13 | H10 | 52.4° | 53.6° |
| H11 | C16 | C17 | H13 | 54.6° | 53.5° |
| H11 | C16 | C17 | H14 | 64.6° | 174.0° |
| H12 | C16 | C17 | H13 | 174.2° | 66.4° |
| H12 | C16 | C17 | H14 | 55.0° | 54.0° |
| H15 | N9 | C8 | H16 | 142.9° | 120.0° |
| H15 | N9 | C8 | H17 | 23.9° | 120.0° |
| H18 | C4 | C3 | H19 | 0.1° | 0.1° |
| H20 | C6 | C7 | H21 | 0.3° | 0.0° |
