TFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| N2 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.79Å | |
| C7 | N4 | sing | 1.39Å | 1.35Å | |
| N4 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N5 | sing | 1.47Å | 1.46Å | |
| N6 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| N5 | C13 | sing | 1.39Å | 1.36Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| F2 | C18 | sing | 1.40Å | 1.33Å | |
| C13 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | F1 | sing | 1.40Å | 1.32Å | |
| C18 | F3 | sing | 1.40Å | 1.31Å | |
| C14 | 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 | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 119.4° | 120.9° |
| C1 | C2 | C3 | 119.4° | 119.4° |
| C1 | C2 | H15 | 120.3° | 120.3° |
| C2 | C1 | H16 | 120.3° | 119.6° |
| C1 | N1 | C5 | 122.0° | 121.6° |
| N1 | C1 | H16 | 120.3° | 119.5° |
| C2 | C3 | C4 | 120.3° | 118.5° |
| C2 | C3 | H14 | 119.8° | 120.8° |
| C3 | C2 | H15 | 120.3° | 120.3° |
| N1 | C5 | C4 | 120.7° | 120.6° |
| N1 | C5 | C6 | 115.4° | 119.7° |
| C3 | C4 | C5 | 118.1° | 119.0° |
| C3 | C4 | H13 | 121.0° | 120.5° |
| C4 | C3 | H14 | 119.8° | 120.7° |
| C4 | C5 | C6 | 123.7° | 119.7° |
| C5 | C4 | H13 | 120.9° | 120.5° |
| C5 | C6 | N2 | 117.3° | 119.2° |
| C5 | C6 | N3 | 120.4° | 119.1° |
| C6 | N2 | C9 | 121.2° | 120.9° |
| N2 | C6 | N3 | 122.0° | 121.7° |
| N2 | C9 | C12 | 122.0° | 120.3° |
| N2 | C9 | C8 | 117.5° | 119.3° |
| C6 | N3 | C7 | 118.2° | 120.6° |
| C12 | C9 | C8 | 120.5° | 120.4° |
| C9 | C12 | H10 | 109.5° | 109.4° |
| C9 | C12 | H11 | 109.4° | 109.5° |
| C9 | C12 | H12 | 109.5° | 109.5° |
| C9 | C8 | C7 | 121.1° | 118.5° |
| C9 | C8 | CL | 118.1° | 120.8° |
| N3 | C7 | C8 | 119.9° | 119.0° |
| N3 | C7 | N4 | 121.7° | 120.4° |
| C7 | C8 | CL | 120.8° | 120.8° |
| C8 | C7 | N4 | 118.4° | 120.5° |
| C7 | N4 | C10 | 123.6° | 120.0° |
| C7 | N4 | H9 | 105.8° | 120.0° |
| N4 | C10 | C11 | 109.8° | 109.5° |
| N4 | C10 | H7 | 109.4° | 109.5° |
| N4 | C10 | H8 | 109.4° | 109.5° |
| C10 | N4 | H9 | 105.9° | 120.0° |
| C10 | C11 | N5 | 113.5° | 109.5° |
| C10 | C11 | H5 | 108.4° | 109.5° |
| C10 | C11 | H6 | 108.5° | 109.5° |
| C11 | C10 | H7 | 109.4° | 109.4° |
| C11 | C10 | H8 | 109.4° | 109.5° |
| C11 | N5 | C13 | 124.4° | 120.0° |
| C11 | N5 | H4 | 105.6° | 120.0° |
| N5 | C11 | H5 | 108.4° | 109.4° |
| N5 | C11 | H6 | 108.4° | 109.5° |
| C14 | N6 | C13 | 121.7° | 121.6° |
| N6 | C14 | C15 | 121.3° | 120.9° |
| N6 | C14 | H1 | 119.3° | 119.5° |
| N6 | C13 | N5 | 121.5° | 119.7° |
| N6 | C13 | C17 | 119.1° | 120.5° |
| N5 | C13 | C17 | 119.4° | 119.7° |
| C13 | N5 | H4 | 105.6° | 120.0° |
| C14 | C15 | C18 | 120.2° | 120.4° |
| C14 | C15 | C16 | 118.4° | 119.3° |
| C15 | C14 | H1 | 119.3° | 119.6° |
| F2 | C18 | C15 | 110.3° | 109.5° |
| F2 | C18 | F1 | 109.9° | 109.5° |
| F2 | C18 | F3 | 106.9° | 109.5° |
| C13 | C17 | C16 | 120.1° | 119.1° |
| C13 | C17 | H3 | 120.0° | 120.4° |
| C18 | C15 | C16 | 121.4° | 120.3° |
| C15 | C18 | F1 | 110.4° | 109.4° |
| C15 | C18 | F3 | 111.9° | 109.4° |
| C15 | C16 | C17 | 119.3° | 118.5° |
| C15 | C16 | H2 | 120.3° | 120.7° |
| C17 | C16 | H2 | 120.4° | 120.7° |
| C16 | C17 | H3 | 119.9° | 120.5° |
| F1 | C18 | F3 | 107.3° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H16 | 180.0° | 179.3° |
| C1 | C2 | C3 | H15 | 180.0° | 179.6° |
| C2 | C1 | N1 | C5 | 1.3° | 0.5° |
| C1 | C2 | C3 | C4 | 2.0° | 0.4° |
| C1 | C2 | C3 | H14 | 178.0° | 179.4° |
| N1 | C1 | C2 | C3 | 1.1° | 0.7° |
| C1 | N1 | C5 | C4 | 2.4° | 0.1° |
| C1 | N1 | C5 | C6 | 177.8° | 179.8° |
| N1 | C1 | C2 | H15 | 178.8° | 179.7° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 0.1° |
| C2 | C3 | C4 | H13 | 177.0° | 180.0° |
| C3 | C2 | C1 | H16 | 178.9° | 180.0° |
| N1 | C5 | C4 | C3 | 3.2° | 0.4° |
| N1 | C5 | C4 | C6 | 175.1° | 179.7° |
| N1 | C5 | C6 | N2 | 18.1° | 179.7° |
| N1 | C5 | C6 | N3 | 155.8° | 0.5° |
| N1 | C5 | C4 | H13 | 176.8° | 179.7° |
| C5 | N1 | C1 | H16 | 178.7° | 179.7° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.2° | 179.9° |
| C4 | C3 | C2 | H15 | 177.9° | 180.0° |
| C4 | C5 | C6 | N2 | 166.6° | 0.0° |
| C4 | C5 | C6 | N3 | 19.5° | 179.8° |
| C5 | C4 | C3 | H14 | 177.0° | 179.9° |
| C5 | C6 | N2 | N3 | 173.8° | 179.8° |
| C5 | C6 | N2 | C9 | 177.4° | 180.0° |
| C5 | C6 | N3 | C7 | 176.0° | 179.7° |
| C6 | C5 | C4 | H13 | 1.8° | 0.0° |
| C6 | N2 | C9 | C12 | 178.7° | 179.7° |
| C6 | N2 | C9 | C8 | 2.7° | 0.3° |
| N2 | C6 | N3 | C7 | 2.4° | 0.0° |
| C9 | N2 | C6 | N3 | 3.6° | 0.3° |
| N2 | C9 | C12 | C8 | 178.6° | 180.0° |
| N2 | C9 | C8 | C7 | 0.7° | 0.0° |
| N2 | C9 | C8 | CL | 178.1° | 180.0° |
| N2 | C9 | C12 | H10 | 0.0° | 90.0° |
| N2 | C9 | C12 | H11 | 120.0° | 30.0° |
| N2 | C9 | C12 | H12 | 120.0° | 150.1° |
| C6 | N3 | C7 | C8 | 0.4° | 0.3° |
| C6 | N3 | C7 | N4 | 179.5° | 180.0° |
| C12 | C9 | C8 | C7 | 179.4° | 180.0° |
| C12 | C9 | C8 | CL | 0.5° | 0.1° |
| C9 | C12 | H10 | H11 | 120.0° | 120.0° |
| C9 | C12 | H10 | H12 | 120.0° | 119.9° |
| C9 | C12 | H11 | H12 | 120.0° | 120.0° |
| C9 | C8 | C7 | N3 | 0.4° | 0.3° |
| C9 | C8 | C7 | CL | 178.8° | 179.9° |
| C9 | C8 | C7 | N4 | 179.7° | 180.0° |
| C8 | C9 | C12 | H10 | 178.6° | 90.0° |
| C8 | C9 | C12 | H11 | 61.4° | 150.0° |
| C8 | C9 | C12 | H12 | 58.6° | 29.9° |
| N3 | C7 | C8 | N4 | 179.9° | 179.7° |
| N3 | C7 | C8 | CL | 179.2° | 179.7° |
| N3 | C7 | N4 | C10 | 4.3° | 0.0° |
| N3 | C7 | N4 | H9 | 117.6° | 179.9° |
| C8 | C7 | N4 | C10 | 175.6° | 179.7° |
| C8 | C7 | N4 | H9 | 62.5° | 0.2° |
| CL | C8 | C7 | N4 | 0.9° | 0.0° |
| C7 | N4 | C10 | H9 | 121.9° | 179.9° |
| C7 | N4 | C10 | C11 | 175.3° | 180.0° |
| C7 | N4 | C10 | H7 | 55.2° | 60.0° |
| C7 | N4 | C10 | H8 | 64.7° | 60.0° |
| N4 | C10 | C11 | H7 | 120.0° | 120.0° |
| N4 | C10 | C11 | H8 | 120.0° | 120.1° |
| N4 | C10 | C11 | N5 | 68.0° | 180.0° |
| N4 | C10 | C11 | H5 | 52.6° | 60.0° |
| N4 | C10 | C11 | H6 | 171.4° | 59.9° |
| N4 | C10 | H7 | H8 | 119.9° | 120.1° |
| C10 | C11 | N5 | H5 | 120.6° | 120.0° |
| C10 | C11 | N5 | H6 | 120.6° | 120.0° |
| C10 | C11 | N5 | C13 | 92.9° | 180.0° |
| C10 | C11 | N5 | H4 | 145.1° | 0.1° |
| C10 | C11 | H5 | H6 | 118.2° | 120.0° |
| C11 | C10 | H7 | H8 | 119.9° | 119.9° |
| C11 | C10 | N4 | H9 | 62.8° | 0.1° |
| C11 | N5 | C13 | N6 | 12.0° | 180.0° |
| C11 | N5 | C13 | H4 | 122.0° | 179.9° |
| C11 | N5 | C13 | C17 | 168.8° | 0.3° |
| N5 | C11 | H5 | H6 | 118.1° | 120.0° |
| N5 | C11 | C10 | H7 | 172.0° | 60.0° |
| N5 | C11 | C10 | H8 | 52.0° | 59.9° |
| C14 | N6 | C13 | N5 | 179.6° | 180.0° |
| N6 | C14 | C15 | H1 | 180.0° | 180.0° |
| C14 | N6 | C13 | C17 | 0.4° | 0.3° |
| N6 | C14 | C15 | C18 | 179.5° | 180.0° |
| N6 | C14 | C15 | C16 | 0.8° | 0.3° |
| N6 | C13 | N5 | C17 | 179.2° | 179.7° |
| C13 | N6 | C14 | C15 | 0.2° | 0.0° |
| N6 | C13 | C17 | C16 | 0.3° | 0.3° |
| C13 | N6 | C14 | H1 | 179.8° | 180.0° |
| N6 | C13 | C17 | H3 | 179.7° | 179.7° |
| N6 | C13 | N5 | H4 | 134.0° | 0.1° |
| N5 | C13 | C17 | C16 | 179.5° | 180.0° |
| N5 | C13 | C17 | H3 | 0.5° | 0.0° |
| C13 | N5 | C11 | H5 | 27.7° | 60.0° |
| C13 | N5 | C11 | H6 | 146.5° | 60.0° |
| C14 | C15 | C18 | F2 | 70.7° | 150.2° |
| C14 | C15 | C18 | C16 | 178.6° | 179.7° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C14 | C15 | C18 | F1 | 51.0° | 89.7° |
| C14 | C15 | C18 | F3 | 170.4° | 30.3° |
| C14 | C15 | C16 | H2 | 179.2° | 179.8° |
| F2 | C18 | C15 | F1 | 121.7° | 120.0° |
| F2 | C18 | C15 | F3 | 118.9° | 120.0° |
| F2 | C18 | C15 | C16 | 107.9° | 30.0° |
| F2 | C18 | F1 | F3 | 115.9° | 120.0° |
| C13 | C17 | C16 | C15 | 0.3° | 0.0° |
| C13 | C17 | C16 | H3 | 180.0° | 180.0° |
| C13 | C17 | C16 | H2 | 179.7° | 180.0° |
| C17 | C13 | N5 | H4 | 46.8° | 179.8° |
| C18 | C15 | C16 | C17 | 179.5° | 180.0° |
| C15 | C18 | F1 | F3 | 122.2° | 120.0° |
| C18 | C15 | C14 | H1 | 0.5° | 0.0° |
| C18 | C15 | C16 | H2 | 0.5° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C16 | C15 | C18 | F1 | 130.4° | 90.0° |
| C16 | C15 | C18 | F3 | 11.0° | 150.0° |
| C16 | C15 | C14 | H1 | 179.2° | 179.7° |
| C15 | C16 | C17 | H3 | 179.7° | 180.0° |
| H2 | C16 | C17 | H3 | 0.3° | 0.0° |
| H4 | N5 | C11 | H5 | 94.3° | 120.1° |
| H4 | N5 | C11 | H6 | 24.5° | 119.9° |
| H5 | C11 | C10 | H7 | 67.5° | 180.0° |
| H5 | C11 | C10 | H8 | 172.6° | 60.0° |
| H6 | C11 | C10 | H7 | 51.4° | 60.1° |
| H6 | C11 | C10 | H8 | 68.6° | 180.0° |
| H7 | C10 | N4 | H9 | 177.2° | 120.0° |
| H8 | C10 | N4 | H9 | 57.2° | 119.9° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H13 | C4 | C3 | H14 | 3.0° | 0.1° |
| H14 | C3 | C2 | H15 | 2.1° | 0.1° |
| H15 | C2 | C1 | H16 | 1.1° | 0.5° |
