IAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C14 | sing | 1.47Å | 1.48Å | |
| BR1 | C2 | sing | 1.89Å | 1.86Å | |
| C14 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.47Å | 1.50Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C20 | sing | 1.51Å | 1.51Å | |
| C9 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| C6 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 1.01Å | 1.00Å | |
| N17 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C14 | C11 | 108.0° | 109.5° |
| N17 | C14 | H4 | 109.9° | 109.5° |
| N17 | C14 | H5 | 109.8° | 109.5° |
| C14 | N17 | H11 | 109.5° | 111.0° |
| C14 | N17 | H12 | 109.5° | 111.0° |
| BR1 | C2 | C3 | 119.6° | 119.7° |
| BR1 | C2 | C25 | 119.1° | 119.8° |
| C14 | C11 | C10 | 113.9° | 109.5° |
| C14 | C11 | H2 | 108.4° | 109.5° |
| C14 | C11 | H3 | 108.4° | 109.5° |
| C11 | C14 | H4 | 109.9° | 109.5° |
| C11 | C14 | H5 | 109.8° | 109.5° |
| C11 | C10 | C5 | 122.5° | 126.5° |
| C11 | C10 | C9 | 131.4° | 126.5° |
| C10 | C11 | H2 | 108.3° | 109.5° |
| C10 | C11 | H3 | 108.3° | 109.5° |
| C2 | C3 | C5 | 116.3° | 119.8° |
| C3 | C2 | C25 | 121.3° | 120.5° |
| C2 | C3 | H1 | 121.9° | 120.1° |
| C3 | C5 | C10 | 134.0° | 134.0° |
| C3 | C5 | C6 | 122.3° | 120.0° |
| C5 | C3 | H1 | 121.9° | 120.1° |
| C2 | C25 | C24 | 121.1° | 120.6° |
| C2 | C25 | H9 | 119.5° | 119.7° |
| C5 | C10 | C9 | 106.1° | 107.0° |
| C10 | C5 | C6 | 103.8° | 106.0° |
| C10 | C9 | C20 | 129.7° | 125.0° |
| C10 | C9 | N7 | 110.2° | 109.9° |
| C5 | C6 | C24 | 121.7° | 119.3° |
| C5 | C6 | N7 | 108.9° | 107.2° |
| C25 | C24 | C6 | 117.4° | 119.8° |
| C25 | C24 | F27 | 121.6° | 120.1° |
| C24 | C25 | H9 | 119.5° | 119.7° |
| C20 | C9 | N7 | 120.1° | 125.1° |
| C9 | C20 | H6 | 109.5° | 109.5° |
| C9 | C20 | H7 | 109.4° | 109.5° |
| C9 | C20 | H8 | 109.5° | 109.5° |
| C9 | N7 | C6 | 111.1° | 109.9° |
| C9 | N7 | H10 | 124.4° | 125.1° |
| C24 | C6 | N7 | 129.4° | 133.5° |
| C6 | C24 | F27 | 120.9° | 120.1° |
| C6 | N7 | H10 | 124.5° | 125.1° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H11 | N17 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C14 | C11 | H4 | 119.8° | 120.0° |
| N17 | C14 | C11 | H5 | 119.7° | 120.0° |
| N17 | C14 | C11 | C10 | 170.5° | 180.0° |
| N17 | C14 | C11 | H2 | 49.9° | 60.0° |
| N17 | C14 | C11 | H3 | 68.9° | 60.0° |
| N17 | C14 | H4 | H5 | 120.7° | 120.0° |
| C14 | N17 | H11 | H12 | 120.0° | 124.0° |
| BR1 | C2 | C3 | C25 | 179.2° | 179.6° |
| BR1 | C2 | C3 | C5 | 179.0° | 179.7° |
| BR1 | C2 | C25 | C24 | 179.5° | 179.7° |
| BR1 | C2 | C3 | H1 | 1.0° | 0.4° |
| BR1 | C2 | C25 | H9 | 0.5° | 0.3° |
| C14 | C11 | C10 | H2 | 120.6° | 120.0° |
| C14 | C11 | C10 | H3 | 120.7° | 120.0° |
| C14 | C11 | C10 | C5 | 89.9° | 90.0° |
| C14 | C11 | C10 | C9 | 92.0° | 90.0° |
| C14 | C11 | H2 | H3 | 118.0° | 120.0° |
| C11 | C14 | H4 | H5 | 120.7° | 120.0° |
| C11 | C14 | N17 | H11 | 180.0° | 180.0° |
| C11 | C14 | N17 | H12 | 60.0° | 56.0° |
| C11 | C10 | C5 | C3 | 1.8° | 0.0° |
| C11 | C10 | C5 | C9 | 178.5° | 180.0° |
| C11 | C10 | C5 | C6 | 178.7° | 180.0° |
| C11 | C10 | C9 | C20 | 1.3° | 0.1° |
| C11 | C10 | C9 | N7 | 178.3° | 180.0° |
| C10 | C11 | H2 | H3 | 118.0° | 120.0° |
| C10 | C11 | C14 | H4 | 69.7° | 59.9° |
| C10 | C11 | C14 | H5 | 50.7° | 60.0° |
| C2 | C3 | C5 | H1 | 180.0° | 179.9° |
| C2 | C3 | C5 | C10 | 179.4° | 180.0° |
| C2 | C3 | C5 | C6 | 0.1° | 0.1° |
| C3 | C2 | C25 | C24 | 0.3° | 0.1° |
| C3 | C2 | C25 | H9 | 179.7° | 180.0° |
| C5 | C3 | C2 | C25 | 0.2° | 0.1° |
| C3 | C5 | C10 | C6 | 179.4° | 179.9° |
| C3 | C5 | C10 | C9 | 179.7° | 179.9° |
| C3 | C5 | C6 | C24 | 0.8° | 0.1° |
| C3 | C5 | C6 | N7 | 179.9° | 180.0° |
| C2 | C25 | C24 | H9 | 180.0° | 180.0° |
| C2 | C25 | C24 | C6 | 1.0° | 0.0° |
| C2 | C25 | C24 | F27 | 179.8° | 180.0° |
| C25 | C2 | C3 | H1 | 179.8° | 180.0° |
| C5 | C10 | C9 | C20 | 179.6° | 179.9° |
| C5 | C10 | C9 | N7 | 0.0° | 0.0° |
| C10 | C5 | C6 | C24 | 179.7° | 180.0° |
| C10 | C5 | C6 | N7 | 0.4° | 0.1° |
| C10 | C5 | C3 | H1 | 0.6° | 0.1° |
| C5 | C10 | C11 | H2 | 149.4° | 30.0° |
| C5 | C10 | C11 | H3 | 30.7° | 150.0° |
| C9 | C10 | C5 | C6 | 0.2° | 0.0° |
| C10 | C9 | C20 | N7 | 179.5° | 179.9° |
| C10 | C9 | N7 | C6 | 0.3° | 0.1° |
| C9 | C10 | C11 | H2 | 28.6° | 150.0° |
| C9 | C10 | C11 | H3 | 147.3° | 30.1° |
| C10 | C9 | C20 | H6 | 89.7° | 89.9° |
| C10 | C9 | C20 | H7 | 150.3° | 30.1° |
| C10 | C9 | C20 | H8 | 30.3° | 150.0° |
| C10 | C9 | N7 | H10 | 179.7° | 180.0° |
| C5 | C6 | C24 | C25 | 1.3° | 0.0° |
| C5 | C6 | N7 | C9 | 0.5° | 0.1° |
| C5 | C6 | C24 | N7 | 179.0° | 179.9° |
| C5 | C6 | C24 | F27 | 179.9° | 180.0° |
| C6 | C5 | C3 | H1 | 179.9° | 180.0° |
| C5 | C6 | N7 | H10 | 179.5° | 180.0° |
| C25 | C24 | C6 | F27 | 178.9° | 180.0° |
| C25 | C24 | C6 | N7 | 179.7° | 180.0° |
| C20 | C9 | N7 | C6 | 179.9° | 180.0° |
| C9 | C20 | H6 | H7 | 120.0° | 120.0° |
| C9 | C20 | H6 | H8 | 120.0° | 120.0° |
| C9 | C20 | H7 | H8 | 120.0° | 119.9° |
| C20 | C9 | N7 | H10 | 0.1° | 0.1° |
| C9 | N7 | C6 | C24 | 179.6° | 180.0° |
| C9 | N7 | C6 | H10 | 180.0° | 179.9° |
| N7 | C9 | C20 | H6 | 89.8° | 90.0° |
| N7 | C9 | C20 | H7 | 30.2° | 150.0° |
| N7 | C9 | C20 | H8 | 150.2° | 30.1° |
| C6 | C24 | C25 | H9 | 179.0° | 180.0° |
| C24 | C6 | N7 | H10 | 0.4° | 0.1° |
| N7 | C6 | C24 | F27 | 0.8° | 0.0° |
| F27 | C24 | C25 | H9 | 0.2° | 0.0° |
| H2 | C11 | C14 | H4 | 169.7° | 60.0° |
| H2 | C11 | C14 | H5 | 69.9° | 180.0° |
| H3 | C11 | C14 | H4 | 50.9° | 180.0° |
| H3 | C11 | C14 | H5 | 171.4° | 60.0° |
| H4 | C14 | N17 | H11 | 60.2° | 60.0° |
| H4 | C14 | N17 | H12 | 59.8° | 176.0° |
| H5 | C14 | N17 | H11 | 60.2° | 60.0° |
| H5 | C14 | N17 | H12 | 179.7° | 64.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
