IUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C16 | N18 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.41Å | |
| C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| N13 | C15 | sing | 1.47Å | 1.45Å | |
| N13 | C11 | sing | 1.35Å | 1.34Å | |
| O12 | C11 | doub | 1.22Å | 1.23Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C11 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O10 | N8 | doub | 1.22Å | 1.41Å | |
| C5 | N8 | sing | 1.48Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N8 | O9 | sing | 1.22Å | 1.23Å | |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | BR7 | sing | 1.89Å | 1.91Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | N13 | 106.7° | 108.5° |
| C14 | C16 | N18 | 111.6° | 109.3° |
| C16 | C14 | H4 | 110.2° | 109.6° |
| C16 | C14 | H5 | 110.2° | 109.6° |
| C14 | C16 | H8 | 109.0° | 109.5° |
| C14 | C16 | H9 | 109.0° | 109.5° |
| C14 | N13 | C15 | 113.0° | 118.3° |
| C14 | N13 | C11 | 121.0° | 120.9° |
| N13 | C14 | H4 | 110.2° | 109.6° |
| N13 | C14 | H5 | 110.2° | 109.6° |
| C16 | N18 | C19 | 120.6° | 111.0° |
| C16 | N18 | C17 | 124.0° | 111.2° |
| N18 | C16 | H8 | 108.9° | 109.5° |
| N18 | C16 | H9 | 108.9° | 109.5° |
| C20 | C21 | C22 | 119.9° | 120.2° |
| C21 | C20 | C19 | 120.6° | 119.9° |
| C21 | C20 | H12 | 119.7° | 120.0° |
| C20 | C21 | H13 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.4° | 120.1° |
| C22 | C21 | H13 | 120.0° | 119.9° |
| C21 | C22 | H14 | 119.8° | 120.0° |
| C20 | C19 | N18 | 116.3° | 120.1° |
| C20 | C19 | C24 | 118.6° | 119.9° |
| C19 | C20 | H12 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C23 | C22 | H14 | 119.8° | 119.9° |
| C22 | C23 | H15 | 120.2° | 120.0° |
| N18 | C19 | C24 | 125.0° | 120.0° |
| C19 | N18 | C17 | 114.8° | 110.9° |
| C19 | C24 | C23 | 120.9° | 119.9° |
| C19 | C24 | F25 | 123.6° | 120.0° |
| N18 | C17 | C15 | 112.9° | 109.1° |
| N18 | C17 | H10 | 108.6° | 109.4° |
| N18 | C17 | H11 | 108.6° | 109.9° |
| C23 | C24 | F25 | 115.5° | 120.1° |
| C24 | C23 | H15 | 120.2° | 119.9° |
| C15 | N13 | C11 | 126.0° | 120.9° |
| N13 | C15 | C17 | 105.6° | 108.5° |
| N13 | C15 | H6 | 110.4° | 109.6° |
| N13 | C15 | H7 | 110.4° | 109.7° |
| N13 | C11 | O12 | 121.9° | 120.0° |
| N13 | C11 | C3 | 123.3° | 120.0° |
| O12 | C11 | C3 | 114.8° | 120.0° |
| C17 | C15 | H6 | 110.4° | 109.6° |
| C17 | C15 | H7 | 110.5° | 109.6° |
| C15 | C17 | H10 | 108.6° | 109.5° |
| C15 | C17 | H11 | 108.6° | 109.5° |
| C11 | C3 | C4 | 120.4° | 120.1° |
| C11 | C3 | C2 | 119.2° | 120.1° |
| C4 | C3 | C2 | 120.3° | 119.7° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C3 | C2 | C1 | 119.2° | 119.8° |
| C3 | C2 | H1 | 120.4° | 120.1° |
| C4 | C5 | N8 | 117.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.1° |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C1 | C2 | H1 | 120.4° | 120.1° |
| C2 | C1 | H3 | 119.7° | 119.9° |
| O10 | N8 | C5 | 120.0° | 120.0° |
| O10 | N8 | O9 | 122.2° | 120.0° |
| N8 | C5 | C6 | 121.0° | 120.0° |
| C5 | N8 | O9 | 117.8° | 120.0° |
| C5 | C6 | C1 | 119.0° | 120.3° |
| C5 | C6 | BR7 | 120.2° | 119.8° |
| C1 | C6 | BR7 | 120.7° | 119.8° |
| C6 | C1 | H3 | 119.7° | 120.0° |
| H4 | C14 | H5 | 109.5° | 109.8° |
| H6 | C15 | H7 | 109.5° | 109.7° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | N13 | H4 | 119.5° | 119.7° |
| C16 | C14 | N13 | H5 | 119.6° | 119.7° |
| C14 | C16 | N18 | H8 | 120.3° | 120.0° |
| C14 | C16 | N18 | H9 | 120.4° | 119.9° |
| C14 | C16 | N18 | C19 | 164.1° | 172.8° |
| C14 | C16 | N18 | C17 | 24.9° | 63.3° |
| C16 | C14 | N13 | C15 | 70.7° | 51.2° |
| C16 | C14 | N13 | C11 | 109.3° | 129.1° |
| C16 | C14 | H4 | H5 | 121.3° | 120.5° |
| C14 | C16 | H8 | H9 | 119.0° | 120.1° |
| N13 | C14 | C16 | N18 | 42.3° | 53.8° |
| C14 | N13 | C15 | C11 | 180.0° | 179.8° |
| C14 | N13 | C11 | O12 | 9.4° | 6.0° |
| C14 | N13 | C15 | C17 | 71.0° | 51.4° |
| C14 | N13 | C11 | C3 | 169.9° | 173.9° |
| N13 | C14 | H4 | H5 | 121.3° | 120.5° |
| C14 | N13 | C15 | H6 | 48.4° | 68.3° |
| C14 | N13 | C15 | H7 | 169.6° | 171.2° |
| N13 | C14 | C16 | H8 | 78.0° | 66.2° |
| N13 | C14 | C16 | H9 | 162.6° | 173.8° |
| C16 | N18 | C19 | C20 | 44.9° | 59.7° |
| C16 | N18 | C19 | C17 | 171.7° | 124.1° |
| C16 | N18 | C19 | C24 | 139.1° | 120.0° |
| C16 | N18 | C17 | C15 | 26.0° | 63.4° |
| N18 | C16 | C14 | H4 | 77.2° | 173.5° |
| N18 | C16 | C14 | H5 | 161.9° | 65.9° |
| N18 | C16 | H8 | H9 | 119.0° | 120.1° |
| C16 | N18 | C17 | H10 | 94.5° | 176.9° |
| C16 | N18 | C17 | H11 | 146.5° | 56.7° |
| C20 | C21 | C22 | H13 | 180.0° | 179.9° |
| C21 | C20 | C19 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C21 | C20 | C19 | N18 | 176.9° | 180.0° |
| C21 | C20 | C19 | C24 | 0.6° | 0.3° |
| C20 | C21 | C22 | H14 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | C21 | C20 | H12 | 179.7° | 179.9° |
| C21 | C22 | C23 | H15 | 179.7° | 180.0° |
| C20 | C19 | N18 | C24 | 176.0° | 179.7° |
| C20 | C19 | N18 | C17 | 126.8° | 64.4° |
| C20 | C19 | C24 | C23 | 1.0° | 0.6° |
| C20 | C19 | C24 | F25 | 179.8° | 179.7° |
| C19 | C20 | C21 | H13 | 179.7° | 180.0° |
| C22 | C23 | C24 | C19 | 0.6° | 0.5° |
| C22 | C23 | C24 | H15 | 180.0° | 179.7° |
| C22 | C23 | C24 | F25 | 179.5° | 179.7° |
| C23 | C22 | C21 | H13 | 179.3° | 180.0° |
| N18 | C19 | C24 | C23 | 177.0° | 179.8° |
| N18 | C19 | C24 | F25 | 4.3° | 0.0° |
| C19 | N18 | C17 | C15 | 162.6° | 172.6° |
| C19 | N18 | C16 | H8 | 75.5° | 67.2° |
| C19 | N18 | C16 | H9 | 43.8° | 52.8° |
| C19 | N18 | C17 | H10 | 76.9° | 52.9° |
| C19 | N18 | C17 | H11 | 42.0° | 67.3° |
| N18 | C19 | C20 | H12 | 3.1° | 0.1° |
| C24 | C19 | N18 | C17 | 49.2° | 115.9° |
| C19 | C24 | C23 | F25 | 178.9° | 179.7° |
| C24 | C19 | C20 | H12 | 179.4° | 179.8° |
| C19 | C24 | C23 | H15 | 179.4° | 179.7° |
| N18 | C17 | C15 | N13 | 44.1° | 54.1° |
| N18 | C17 | C15 | H10 | 120.5° | 119.7° |
| N18 | C17 | C15 | H11 | 120.5° | 120.3° |
| N18 | C17 | C15 | H6 | 75.3° | 65.6° |
| N18 | C17 | C15 | H7 | 163.4° | 173.9° |
| C17 | N18 | C16 | H8 | 95.4° | 56.7° |
| C17 | N18 | C16 | H9 | 145.3° | 176.8° |
| N18 | C17 | H10 | H11 | 118.4° | 120.5° |
| C24 | C23 | C22 | H14 | 179.7° | 179.8° |
| F25 | C24 | C23 | H15 | 0.5° | 0.0° |
| C15 | N13 | C11 | O12 | 170.7° | 174.2° |
| N13 | C15 | C17 | H6 | 119.4° | 119.7° |
| N13 | C15 | C17 | H7 | 119.4° | 119.8° |
| C15 | N13 | C11 | C3 | 10.1° | 5.8° |
| C15 | N13 | C14 | H4 | 48.9° | 170.9° |
| C15 | N13 | C14 | H5 | 169.7° | 68.6° |
| N13 | C15 | H6 | H7 | 121.8° | 120.5° |
| N13 | C15 | C17 | H10 | 76.5° | 173.8° |
| N13 | C15 | C17 | H11 | 164.5° | 66.2° |
| N13 | C11 | O12 | C3 | 179.3° | 180.0° |
| C11 | N13 | C15 | C17 | 109.0° | 128.8° |
| N13 | C11 | C3 | C4 | 54.8° | 140.7° |
| N13 | C11 | C3 | C2 | 127.8° | 39.4° |
| C11 | N13 | C14 | H4 | 131.1° | 9.4° |
| C11 | N13 | C14 | H5 | 10.2° | 111.2° |
| C11 | N13 | C15 | H6 | 131.6° | 111.5° |
| C11 | N13 | C15 | H7 | 10.3° | 9.1° |
| O12 | C11 | C3 | C4 | 124.4° | 39.3° |
| O12 | C11 | C3 | C2 | 52.9° | 140.6° |
| C17 | C15 | H6 | H7 | 121.8° | 120.5° |
| C15 | C17 | H10 | H11 | 118.4° | 120.0° |
| C11 | C3 | C4 | C2 | 177.3° | 179.9° |
| C11 | C3 | C4 | C5 | 177.8° | 180.0° |
| C11 | C3 | C2 | C1 | 178.3° | 180.0° |
| C11 | C3 | C2 | H1 | 1.6° | 0.4° |
| C11 | C3 | C4 | H2 | 2.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C4 | C5 | N8 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H1 | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C2 | C3 | C4 | H2 | 179.5° | 179.9° |
| C3 | C2 | C1 | H3 | 179.2° | 179.7° |
| C4 | C5 | N8 | O10 | 94.4° | 180.0° |
| C4 | C5 | N8 | C6 | 178.5° | 180.0° |
| C4 | C5 | N8 | O9 | 84.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | BR7 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H3 | 180.0° | 179.8° |
| C2 | C1 | C6 | BR7 | 179.7° | 179.9° |
| O10 | N8 | C5 | O9 | 178.5° | 180.0° |
| O10 | N8 | C5 | C6 | 87.1° | 0.0° |
| N8 | C5 | C6 | C1 | 179.0° | 180.0° |
| N8 | C5 | C6 | BR7 | 1.2° | 0.0° |
| N8 | C5 | C4 | H2 | 1.2° | 0.0° |
| C6 | C5 | N8 | O9 | 94.4° | 180.0° |
| C5 | C6 | C1 | BR7 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 179.7° | 179.9° |
| C5 | C6 | C1 | H3 | 179.9° | 179.7° |
| C6 | C1 | C2 | H1 | 179.2° | 179.7° |
| BR7 | C6 | C1 | H3 | 0.3° | 0.3° |
| H1 | C2 | C1 | H3 | 0.8° | 0.1° |
| H4 | C14 | C16 | H8 | 162.5° | 53.5° |
| H4 | C14 | C16 | H9 | 43.1° | 66.5° |
| H5 | C14 | C16 | H8 | 41.6° | 174.1° |
| H5 | C14 | C16 | H9 | 77.8° | 54.0° |
| H6 | C15 | C17 | H10 | 164.2° | 54.1° |
| H6 | C15 | C17 | H11 | 45.2° | 174.1° |
| H7 | C15 | C17 | H10 | 42.9° | 66.5° |
| H7 | C15 | C17 | H11 | 76.1° | 53.5° |
| H12 | C20 | C21 | H13 | 0.3° | 0.0° |
| H13 | C21 | C22 | H14 | 0.7° | 0.0° |
| H14 | C22 | C23 | H15 | 0.3° | 0.0° |
