TFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C18 | sing | 1.40Å | 1.32Å | |
| F2 | C18 | sing | 1.40Å | 1.32Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C14 | sing | 1.51Å | 1.51Å | |
| C18 | F3 | sing | 1.40Å | 1.32Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N6 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | N5 | sing | 1.39Å | 1.36Å | |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| CL | C8 | sing | 1.74Å | 1.78Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C11 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.35Å | |
| C7 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C10 | sing | 1.47Å | 1.46Å | |
| C6 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C18 | F2 | 109.5° | 109.5° |
| F1 | C18 | C14 | 108.5° | 109.5° |
| F1 | C18 | F3 | 109.3° | 109.4° |
| F2 | C18 | C14 | 109.3° | 109.5° |
| F2 | C18 | F3 | 108.7° | 109.5° |
| C16 | C15 | C14 | 119.9° | 119.3° |
| C15 | C16 | C17 | 119.3° | 118.5° |
| C16 | C15 | H1 | 120.0° | 120.4° |
| C15 | C16 | H2 | 120.3° | 120.7° |
| C15 | C14 | C18 | 119.4° | 119.6° |
| C15 | C14 | N6 | 119.7° | 120.9° |
| C14 | C15 | H1 | 120.0° | 120.3° |
| C14 | C18 | F3 | 111.4° | 109.4° |
| C18 | C14 | N6 | 120.8° | 119.6° |
| C16 | C17 | C13 | 119.7° | 119.1° |
| C17 | C16 | H2 | 120.4° | 120.8° |
| C16 | C17 | H3 | 120.2° | 120.4° |
| C14 | N6 | C13 | 121.3° | 121.6° |
| C17 | C13 | N6 | 120.1° | 120.6° |
| C17 | C13 | N5 | 119.4° | 119.7° |
| C13 | C17 | H3 | 120.2° | 120.5° |
| N6 | C13 | N5 | 120.5° | 119.7° |
| C13 | N5 | C11 | 122.0° | 120.0° |
| C13 | N5 | H4 | 106.3° | 120.0° |
| C12 | C9 | C8 | 122.3° | 120.4° |
| C12 | C9 | N2 | 119.6° | 120.3° |
| C9 | C12 | H10 | 109.5° | 109.5° |
| C9 | C12 | H11 | 109.5° | 109.5° |
| C9 | C12 | H12 | 109.5° | 109.5° |
| CL | C8 | C9 | 122.2° | 120.8° |
| CL | C8 | C7 | 116.8° | 120.7° |
| C8 | C9 | N2 | 118.1° | 119.3° |
| C9 | C8 | C7 | 121.0° | 118.5° |
| C9 | N2 | C6 | 119.6° | 120.9° |
| C8 | C7 | N4 | 119.7° | 120.5° |
| C8 | C7 | N3 | 119.3° | 119.0° |
| N5 | C11 | C10 | 112.5° | 109.5° |
| C11 | N5 | H4 | 106.3° | 120.0° |
| N5 | C11 | H5 | 108.7° | 109.5° |
| N5 | C11 | H6 | 108.7° | 109.4° |
| N2 | C6 | N3 | 122.3° | 121.7° |
| N2 | C6 | C5 | 120.1° | 119.1° |
| N4 | C7 | N3 | 121.0° | 120.5° |
| C7 | N4 | C10 | 122.3° | 120.0° |
| C7 | N4 | H9 | 106.2° | 120.0° |
| C7 | N3 | C6 | 119.6° | 120.6° |
| N4 | C10 | C11 | 110.5° | 109.5° |
| N4 | C10 | H7 | 109.2° | 109.4° |
| N4 | C10 | H8 | 109.2° | 109.5° |
| C10 | N4 | H9 | 106.2° | 120.0° |
| N3 | C6 | C5 | 117.5° | 119.2° |
| C6 | C5 | N1 | 119.1° | 119.7° |
| C6 | C5 | C4 | 119.4° | 119.7° |
| C10 | C11 | H5 | 108.7° | 109.5° |
| C10 | C11 | H6 | 108.7° | 109.5° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C11 | C10 | H8 | 109.2° | 109.5° |
| N1 | C5 | C4 | 121.4° | 120.6° |
| C5 | N1 | C1 | 119.8° | 121.6° |
| C5 | C4 | C3 | 119.5° | 119.1° |
| C5 | C4 | H16 | 120.3° | 120.5° |
| N1 | C1 | C2 | 120.8° | 120.9° |
| N1 | C1 | H13 | 119.6° | 119.6° |
| C4 | C3 | C2 | 118.6° | 118.5° |
| C4 | C3 | H15 | 120.7° | 120.8° |
| C3 | C4 | H16 | 120.2° | 120.4° |
| C1 | C2 | C3 | 119.9° | 119.4° |
| C2 | C1 | H13 | 119.6° | 119.5° |
| C1 | C2 | H14 | 120.1° | 120.3° |
| C3 | C2 | H14 | 120.0° | 120.3° |
| C2 | C3 | H15 | 120.7° | 120.8° |
| H5 | C11 | H6 | 109.4° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C18 | F2 | C14 | 118.7° | 120.0° |
| F1 | C18 | F2 | F3 | 119.4° | 120.0° |
| F1 | C18 | C14 | C15 | 0.4° | 175.2° |
| F1 | C18 | C14 | F3 | 120.4° | 120.0° |
| F1 | C18 | C14 | N6 | 179.7° | 5.0° |
| F2 | C18 | C14 | C15 | 119.0° | 64.7° |
| F2 | C18 | C14 | F3 | 120.2° | 120.0° |
| F2 | C18 | C14 | N6 | 60.3° | 115.0° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C18 | 179.7° | 179.9° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | N6 | 0.4° | 0.2° |
| C15 | C16 | C17 | C13 | 0.1° | 0.3° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C15 | C14 | C18 | N6 | 179.4° | 179.8° |
| C15 | C14 | C18 | F3 | 120.8° | 55.3° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | N6 | C13 | 0.7° | 0.2° |
| C14 | C15 | C16 | H2 | 179.9° | 180.0° |
| C18 | C14 | N6 | C13 | 180.0° | 179.9° |
| C18 | C14 | C15 | H1 | 0.2° | 0.0° |
| F3 | C18 | C14 | N6 | 59.9° | 125.0° |
| C16 | C17 | C13 | H3 | 180.0° | 179.7° |
| C16 | C17 | C13 | N6 | 0.3° | 0.3° |
| C16 | C17 | C13 | N5 | 179.9° | 179.8° |
| C17 | C16 | C15 | H1 | 179.9° | 180.0° |
| C14 | N6 | C13 | C17 | 0.6° | 0.1° |
| C14 | N6 | C13 | N5 | 179.6° | 180.0° |
| N6 | C14 | C15 | H1 | 179.6° | 179.8° |
| C17 | C13 | N6 | N5 | 179.8° | 179.9° |
| C17 | C13 | N5 | C11 | 93.9° | 0.0° |
| C13 | C17 | C16 | H2 | 179.9° | 179.7° |
| C17 | C13 | N5 | H4 | 27.9° | 180.0° |
| N6 | C13 | N5 | C11 | 86.3° | 180.0° |
| N6 | C13 | C17 | H3 | 179.7° | 180.0° |
| N6 | C13 | N5 | H4 | 152.0° | 0.0° |
| C13 | N5 | C11 | H4 | 121.7° | 180.0° |
| C13 | N5 | C11 | C10 | 64.9° | 180.0° |
| N5 | C13 | C17 | H3 | 0.2° | 0.0° |
| C13 | N5 | C11 | H5 | 55.5° | 59.9° |
| C13 | N5 | C11 | H6 | 174.6° | 60.0° |
| C12 | C9 | C8 | CL | 0.1° | 0.0° |
| C12 | C9 | C8 | N2 | 178.8° | 180.0° |
| C12 | C9 | C8 | C7 | 179.5° | 180.0° |
| C12 | C9 | N2 | C6 | 179.3° | 179.7° |
| C9 | C12 | H10 | H11 | 120.0° | 120.0° |
| C9 | C12 | H10 | H12 | 120.0° | 120.0° |
| C9 | C12 | H11 | H12 | 120.0° | 120.0° |
| CL | C8 | C9 | C7 | 179.6° | 180.0° |
| CL | C8 | C9 | N2 | 178.9° | 180.0° |
| CL | C8 | C7 | N4 | 0.8° | 0.0° |
| CL | C8 | C7 | N3 | 179.9° | 179.7° |
| C8 | C9 | N2 | C6 | 1.8° | 0.3° |
| C9 | C8 | C7 | N4 | 179.5° | 180.0° |
| C9 | C8 | C7 | N3 | 0.5° | 0.3° |
| C8 | C9 | C12 | H10 | 178.8° | 90.0° |
| C8 | C9 | C12 | H11 | 61.2° | 150.0° |
| C8 | C9 | C12 | H12 | 58.8° | 30.0° |
| N2 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | N2 | C6 | N3 | 1.8° | 0.3° |
| C9 | N2 | C6 | C5 | 178.2° | 179.8° |
| N2 | C9 | C12 | H10 | 0.0° | 90.0° |
| N2 | C9 | C12 | H11 | 120.0° | 30.1° |
| N2 | C9 | C12 | H12 | 120.0° | 150.0° |
| C8 | C7 | N4 | N3 | 179.1° | 179.7° |
| C8 | C7 | N4 | C10 | 162.9° | 179.7° |
| C8 | C7 | N3 | C6 | 0.5° | 0.3° |
| C8 | C7 | N4 | H9 | 41.1° | 0.3° |
| N5 | C11 | C10 | N4 | 70.9° | 180.0° |
| N5 | C11 | C10 | H5 | 120.5° | 120.1° |
| N5 | C11 | C10 | H6 | 120.5° | 120.0° |
| N5 | C11 | H5 | H6 | 118.6° | 119.9° |
| N5 | C11 | C10 | H7 | 49.3° | 60.0° |
| N5 | C11 | C10 | H8 | 169.0° | 60.0° |
| N2 | C6 | N3 | C7 | 0.6° | 0.0° |
| N2 | C6 | N3 | C5 | 176.4° | 179.9° |
| N2 | C6 | C5 | N1 | 12.7° | 180.0° |
| N2 | C6 | C5 | C4 | 171.8° | 0.2° |
| C7 | N4 | C10 | H9 | 121.8° | 180.0° |
| N4 | C7 | N3 | C6 | 179.6° | 180.0° |
| C7 | N4 | C10 | C11 | 177.3° | 180.0° |
| C7 | N4 | C10 | H7 | 57.1° | 60.0° |
| C7 | N4 | C10 | H8 | 62.5° | 60.0° |
| N3 | C7 | N4 | C10 | 18.0° | 0.0° |
| C7 | N3 | C6 | C5 | 177.0° | 179.9° |
| N3 | C7 | N4 | H9 | 139.8° | 180.0° |
| N4 | C10 | C11 | H7 | 120.2° | 120.0° |
| N4 | C10 | C11 | H8 | 120.2° | 120.0° |
| N4 | C10 | C11 | H5 | 49.6° | 59.9° |
| N4 | C10 | C11 | H6 | 168.7° | 60.0° |
| N4 | C10 | H7 | H8 | 119.5° | 120.0° |
| N3 | C6 | C5 | N1 | 163.8° | 0.1° |
| N3 | C6 | C5 | C4 | 11.6° | 179.8° |
| C6 | C5 | N1 | C4 | 175.3° | 179.8° |
| C6 | C5 | N1 | C1 | 178.1° | 180.0° |
| C6 | C5 | C4 | C3 | 178.7° | 179.7° |
| C6 | C5 | C4 | H16 | 1.3° | 0.1° |
| C10 | C11 | N5 | H4 | 173.4° | 0.0° |
| C10 | C11 | H5 | H6 | 118.6° | 120.0° |
| C11 | C10 | H7 | H8 | 119.5° | 120.0° |
| C11 | C10 | N4 | H9 | 60.9° | 0.0° |
| N1 | C5 | C4 | C3 | 3.4° | 0.5° |
| C5 | N1 | C1 | C2 | 0.9° | 0.0° |
| C5 | N1 | C1 | H13 | 179.1° | 180.0° |
| N1 | C5 | C4 | H16 | 176.6° | 179.7° |
| C4 | C5 | N1 | C1 | 2.8° | 0.2° |
| C5 | C4 | C3 | H16 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 2.0° | 0.5° |
| C5 | C4 | C3 | H15 | 178.0° | 179.8° |
| N1 | C1 | C2 | H13 | 180.0° | 179.9° |
| N1 | C1 | C2 | C3 | 0.4° | 0.0° |
| N1 | C1 | C2 | H14 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C4 | C3 | C2 | H15 | 180.0° | 179.7° |
| C4 | C3 | C2 | H14 | 179.8° | 179.8° |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C1 | C2 | C3 | H15 | 179.8° | 180.0° |
| C3 | C2 | C1 | H13 | 179.6° | 179.9° |
| C2 | C3 | C4 | H16 | 178.0° | 179.7° |
| H1 | C15 | C16 | H2 | 0.1° | 0.0° |
| H2 | C16 | C17 | H3 | 0.1° | 0.0° |
| H4 | N5 | C11 | H5 | 66.2° | 120.0° |
| H4 | N5 | C11 | H6 | 52.9° | 120.0° |
| H5 | C11 | C10 | H7 | 169.8° | 179.9° |
| H5 | C11 | C10 | H8 | 70.6° | 60.0° |
| H6 | C11 | C10 | H7 | 71.1° | 59.9° |
| H6 | C11 | C10 | H8 | 48.5° | 180.0° |
| H7 | C10 | N4 | H9 | 178.9° | 120.0° |
| H8 | C10 | N4 | H9 | 59.3° | 120.0° |
| H10 | C12 | H11 | H12 | 120.0° | 119.9° |
| H13 | C1 | C2 | H14 | 0.4° | 0.0° |
| H14 | C2 | C3 | H15 | 0.2° | 0.1° |
| H15 | C3 | C4 | H16 | 2.0° | 0.0° |
