99K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.48Å | 1.36Å | |
| C9 | N10 | sing | 1.39Å | 1.37Å | |
| N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| O3 | N2 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | O1 | sing | 1.22Å | 1.41Å | |
| N10 | C11 | sing | 1.39Å | 1.36Å | |
| F20 | C18 | sing | 1.40Å | 1.35Å | |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| F19 | C18 | sing | 1.40Å | 1.35Å | |
| C14 | C18 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | F21 | sing | 1.40Å | 1.36Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.76Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 116.9° | 119.4° |
| C6 | C7 | N8 | 121.2° | 120.8° |
| C7 | C6 | H4 | 121.5° | 120.3° |
| C6 | C7 | H5 | 119.4° | 119.6° |
| C6 | C5 | C4 | 121.7° | 118.5° |
| C6 | C5 | H3 | 119.2° | 120.8° |
| C5 | C6 | H4 | 121.5° | 120.3° |
| C7 | N8 | C9 | 123.7° | 121.6° |
| N8 | C7 | H5 | 119.4° | 119.6° |
| C5 | C4 | C9 | 118.7° | 119.1° |
| C5 | C4 | N2 | 118.7° | 120.4° |
| C4 | C5 | H3 | 119.1° | 120.8° |
| N8 | C9 | C4 | 117.7° | 120.6° |
| N8 | C9 | N10 | 120.9° | 119.7° |
| C9 | C4 | N2 | 122.6° | 120.4° |
| C4 | C9 | N10 | 121.3° | 119.8° |
| C4 | N2 | O3 | 120.5° | 120.0° |
| C4 | N2 | O1 | 122.8° | 120.0° |
| C9 | N10 | C11 | 129.8° | 120.0° |
| C9 | N10 | H6 | 115.1° | 119.9° |
| C13 | N12 | C11 | 123.7° | 121.7° |
| N12 | C13 | C14 | 120.8° | 120.9° |
| N12 | C13 | H1 | 119.6° | 119.5° |
| N12 | C11 | N10 | 121.4° | 119.7° |
| N12 | C11 | C16 | 117.5° | 120.5° |
| O3 | N2 | O1 | 116.6° | 120.0° |
| C13 | C14 | C18 | 122.8° | 120.3° |
| C13 | C14 | C15 | 117.2° | 119.4° |
| C14 | C13 | H1 | 119.6° | 119.6° |
| N10 | C11 | C16 | 120.9° | 119.7° |
| C11 | N10 | H6 | 115.1° | 120.0° |
| F20 | C18 | F19 | 107.1° | 109.5° |
| F20 | C18 | C14 | 108.7° | 109.5° |
| F20 | C18 | F21 | 108.0° | 109.5° |
| C11 | C16 | C15 | 120.0° | 119.1° |
| C11 | C16 | CL | 122.9° | 120.4° |
| F19 | C18 | C14 | 112.1° | 109.5° |
| F19 | C18 | F21 | 108.3° | 109.5° |
| C18 | C14 | C15 | 120.0° | 120.3° |
| C14 | C18 | F21 | 112.4° | 109.5° |
| C14 | C15 | C16 | 120.7° | 118.5° |
| C14 | C15 | H2 | 119.6° | 120.8° |
| C15 | C16 | CL | 117.0° | 120.5° |
| C16 | C15 | H2 | 119.7° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | N8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | N8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.9° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.1° | 0.1° |
| C6 | C5 | C4 | N2 | 178.4° | 179.7° |
| C5 | C6 | C7 | H5 | 179.1° | 179.9° |
| C7 | N8 | C9 | C4 | 0.4° | 0.0° |
| C7 | N8 | C9 | N10 | 178.9° | 179.7° |
| N8 | C7 | C6 | H4 | 179.1° | 180.0° |
| C5 | C4 | C9 | N8 | 1.3° | 0.1° |
| C5 | C4 | C9 | N2 | 179.4° | 179.8° |
| C5 | C4 | C9 | N10 | 179.7° | 179.7° |
| C5 | C4 | N2 | O3 | 0.1° | 142.5° |
| C5 | C4 | N2 | O1 | 176.5° | 37.5° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| N8 | C9 | C4 | N10 | 178.4° | 179.6° |
| N8 | C9 | C4 | N2 | 178.1° | 179.7° |
| N8 | C9 | N10 | C11 | 22.1° | 5.8° |
| C9 | N8 | C7 | H5 | 179.3° | 179.9° |
| N8 | C9 | N10 | H6 | 157.9° | 174.3° |
| C9 | C4 | N2 | O3 | 179.3° | 37.7° |
| C9 | C4 | N2 | O1 | 2.9° | 142.3° |
| C4 | C9 | N10 | C11 | 159.5° | 174.6° |
| C9 | C4 | C5 | H3 | 178.9° | 180.0° |
| C4 | C9 | N10 | H6 | 20.5° | 5.4° |
| N2 | C4 | C9 | N10 | 0.3° | 0.1° |
| C4 | N2 | O3 | O1 | 176.6° | 180.0° |
| N2 | C4 | C5 | H3 | 1.6° | 0.2° |
| C9 | N10 | C11 | N12 | 35.6° | 0.4° |
| C9 | N10 | C11 | H6 | 180.0° | 179.9° |
| C9 | N10 | C11 | C16 | 150.7° | 180.0° |
| N12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C13 | N12 | C11 | N10 | 178.1° | 179.7° |
| C13 | N12 | C11 | C16 | 4.2° | 0.1° |
| N12 | C13 | C14 | C18 | 178.9° | 179.7° |
| N12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C11 | N12 | C13 | C14 | 2.4° | 0.0° |
| N12 | C11 | N10 | C16 | 173.7° | 179.6° |
| N12 | C11 | C16 | C15 | 4.2° | 0.3° |
| N12 | C11 | C16 | CL | 176.8° | 179.7° |
| C11 | N12 | C13 | H1 | 177.6° | 179.8° |
| N12 | C11 | N10 | H6 | 144.4° | 179.7° |
| C13 | C14 | C18 | F20 | 102.7° | 120.0° |
| C13 | C14 | C18 | F19 | 15.5° | 120.0° |
| C13 | C14 | C18 | C15 | 178.3° | 180.0° |
| C13 | C14 | C18 | F21 | 137.8° | 0.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.5° |
| C13 | C14 | C15 | H2 | 179.3° | 180.0° |
| N10 | C11 | C16 | C15 | 178.2° | 179.9° |
| N10 | C11 | C16 | CL | 2.9° | 0.0° |
| F20 | C18 | F19 | C14 | 119.1° | 120.0° |
| F20 | C18 | F19 | F21 | 116.3° | 120.0° |
| F20 | C18 | C14 | F21 | 119.5° | 120.0° |
| F20 | C18 | C14 | C15 | 75.6° | 60.0° |
| C11 | C16 | C15 | C14 | 2.6° | 0.5° |
| C11 | C16 | C15 | CL | 179.0° | 180.0° |
| C11 | C16 | C15 | H2 | 177.4° | 180.0° |
| C16 | C11 | N10 | H6 | 29.3° | 0.0° |
| F19 | C18 | C14 | F21 | 122.4° | 120.0° |
| F19 | C18 | C14 | C15 | 166.3° | 60.0° |
| C18 | C14 | C15 | C16 | 179.1° | 179.5° |
| C18 | C14 | C13 | H1 | 1.2° | 0.0° |
| C18 | C14 | C15 | H2 | 0.9° | 0.0° |
| C15 | C14 | C18 | F21 | 43.9° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.6° |
| C14 | C15 | C16 | CL | 178.4° | 179.5° |
| C15 | C14 | C13 | H1 | 179.5° | 180.0° |
| CL | C16 | C15 | H2 | 1.6° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H4 | C6 | C7 | H5 | 0.9° | 0.0° |
