TWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.35Å | 1.34Å | |
| N3 | C16 | doub | 1.32Å | 1.30Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.72Å | |
| C17 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.53Å | 1.49Å | |
| C10 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.45Å | |
| C8 | N1 | sing | 1.38Å | 1.41Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N | C6 | sing | 1.38Å | 1.35Å | |
| C2 | C | sing | 1.52Å | 1.56Å | |
| C6 | C19 | doub | 1.38Å | 1.36Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | C20 | sing | 1.35Å | 1.38Å | |
| C19 | C20 | sing | 1.40Å | 1.43Å | |
| C19 | O | sing | 1.37Å | 1.37Å | |
| C20 | O1 | doub | 1.22Å | 1.21Å | |
| C | F | sing | 1.40Å | 1.36Å | |
| C | F1 | sing | 1.40Å | 1.36Å | |
| C | C1 | sing | 1.52Å | 1.51Å | |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | N3 | 114.9° | 119.6° |
| F2 | C16 | C17 | 118.8° | 119.7° |
| C16 | N3 | C15 | 115.7° | 121.9° |
| N3 | C16 | C17 | 126.4° | 120.7° |
| N3 | C15 | C14 | 124.4° | 120.8° |
| N3 | C15 | H2 | 117.8° | 119.6° |
| C16 | C17 | CL | 121.8° | 120.5° |
| C16 | C17 | C13 | 117.3° | 119.1° |
| C15 | C14 | C13 | 117.9° | 119.2° |
| C14 | C15 | H2 | 117.8° | 119.6° |
| C15 | C14 | H3 | 121.1° | 120.4° |
| CL | C17 | C13 | 120.8° | 120.5° |
| C17 | C13 | C14 | 118.3° | 118.3° |
| C17 | C13 | N2 | 119.8° | 120.9° |
| C14 | C13 | N2 | 121.9° | 120.9° |
| C13 | C14 | H3 | 121.0° | 120.4° |
| C13 | N2 | C12 | 125.1° | 120.0° |
| C13 | N2 | H18 | 117.4° | 120.0° |
| N2 | C12 | C11 | 120.1° | 119.9° |
| N2 | C12 | C18 | 120.3° | 120.0° |
| C12 | N2 | H18 | 117.5° | 120.0° |
| C11 | C12 | C18 | 119.5° | 120.2° |
| C12 | C11 | C10 | 120.4° | 120.6° |
| C12 | C11 | H12 | 119.8° | 119.7° |
| C12 | C18 | C7 | 120.7° | 119.7° |
| C12 | C18 | H1 | 119.6° | 120.2° |
| C5 | C4 | C3 | 60.1° | 60.0° |
| C4 | C5 | C3 | 60.1° | 60.0° |
| C5 | C4 | H4 | 120.0° | 117.5° |
| C5 | C4 | H5 | 120.0° | 117.5° |
| C4 | C5 | H15 | 120.0° | 117.5° |
| C4 | C5 | H16 | 120.0° | 117.5° |
| C4 | C3 | C5 | 59.8° | 60.0° |
| C4 | C3 | C2 | 119.0° | 117.5° |
| C3 | C4 | H4 | 120.0° | 117.5° |
| C3 | C4 | H5 | 120.0° | 117.5° |
| C4 | C3 | H14 | 116.0° | 117.5° |
| C11 | C10 | C8 | 120.6° | 120.0° |
| C10 | C11 | H12 | 119.8° | 119.7° |
| C11 | C10 | H17 | 119.7° | 120.0° |
| C18 | C7 | C8 | 119.2° | 120.0° |
| C18 | C7 | C6 | 122.7° | 121.5° |
| C7 | C18 | H1 | 119.7° | 120.2° |
| C5 | C3 | C2 | 119.3° | 117.5° |
| C5 | C3 | H14 | 116.0° | 117.5° |
| C3 | C5 | H15 | 120.0° | 117.5° |
| C3 | C5 | H16 | 120.0° | 117.5° |
| C10 | C8 | C7 | 119.5° | 119.5° |
| C10 | C8 | N1 | 120.4° | 120.8° |
| C8 | C10 | H17 | 119.7° | 120.0° |
| C3 | C2 | N | 109.2° | 109.2° |
| C3 | C2 | C | 112.2° | 109.4° |
| C3 | C2 | H6 | 107.0° | 109.4° |
| C2 | C3 | H14 | 115.4° | 115.5° |
| C8 | C7 | C6 | 118.0° | 118.5° |
| C7 | C8 | N1 | 120.1° | 119.7° |
| C7 | C6 | N | 115.9° | 121.5° |
| C7 | C6 | C19 | 118.6° | 118.9° |
| C8 | N1 | C9 | 119.6° | 119.2° |
| C8 | N1 | C20 | 123.2° | 121.6° |
| C2 | N | C6 | 123.4° | 118.1° |
| N | C2 | C | 113.8° | 110.2° |
| N | C2 | H6 | 107.7° | 109.3° |
| C2 | N | H13 | 105.9° | 120.9° |
| N | C6 | C19 | 124.7° | 119.6° |
| C6 | N | H13 | 105.9° | 121.0° |
| C2 | C | F | 109.3° | 108.9° |
| C2 | C | F1 | 113.1° | 108.9° |
| C2 | C | C1 | 112.5° | 112.4° |
| C | C2 | H6 | 106.6° | 109.3° |
| C6 | C19 | C20 | 124.5° | 119.9° |
| C6 | C19 | O | 122.1° | 119.6° |
| C9 | N1 | C20 | 117.2° | 119.2° |
| N1 | C9 | H9 | 109.5° | 109.5° |
| N1 | C9 | H10 | 109.4° | 109.5° |
| N1 | C9 | H11 | 109.5° | 109.5° |
| N1 | C20 | C19 | 115.5° | 121.5° |
| N1 | C20 | O1 | 120.3° | 119.3° |
| C20 | C19 | O | 113.4° | 120.5° |
| C19 | C20 | O1 | 124.2° | 119.3° |
| C19 | O | C1 | 114.4° | 116.4° |
| F | C | F1 | 103.1° | 108.9° |
| F | C | C1 | 108.9° | 108.9° |
| F1 | C | C1 | 109.3° | 108.8° |
| C | C1 | O | 107.8° | 111.2° |
| C | C1 | H7 | 109.9° | 109.2° |
| C | C1 | H8 | 109.9° | 109.1° |
| O | C1 | H7 | 109.9° | 109.1° |
| O | C1 | H8 | 109.9° | 109.1° |
| H4 | C4 | H5 | 109.5° | 115.6° |
| H7 | C1 | H8 | 109.5° | 109.1° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H9 | C9 | H11 | 109.4° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H15 | C5 | H16 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | N3 | C17 | 178.3° | 179.7° |
| F2 | C16 | N3 | C15 | 177.6° | 179.8° |
| F2 | C16 | C17 | CL | 5.8° | 0.0° |
| F2 | C16 | C17 | C13 | 176.7° | 180.0° |
| C16 | N3 | C15 | C14 | 0.4° | 0.0° |
| N3 | C16 | C17 | CL | 175.9° | 179.7° |
| N3 | C16 | C17 | C13 | 1.6° | 0.3° |
| C16 | N3 | C15 | H2 | 179.6° | 179.7° |
| C15 | N3 | C16 | C17 | 0.7° | 0.0° |
| N3 | C15 | C14 | H2 | 180.0° | 179.7° |
| N3 | C15 | C14 | C13 | 0.6° | 0.3° |
| N3 | C15 | C14 | H3 | 179.4° | 179.7° |
| C16 | C17 | CL | C13 | 177.4° | 180.0° |
| C16 | C17 | C13 | C14 | 1.3° | 0.5° |
| C16 | C17 | C13 | N2 | 177.9° | 179.9° |
| C15 | C14 | C13 | C17 | 0.4° | 0.5° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | N2 | 178.9° | 179.9° |
| CL | C17 | C13 | C14 | 176.2° | 179.5° |
| CL | C17 | C13 | N2 | 4.6° | 0.1° |
| C17 | C13 | C14 | N2 | 179.2° | 179.4° |
| C17 | C13 | N2 | C12 | 174.7° | 173.1° |
| C17 | C13 | C14 | H3 | 179.7° | 179.5° |
| C17 | C13 | N2 | H18 | 5.2° | 6.8° |
| C14 | C13 | N2 | C12 | 6.0° | 7.6° |
| C13 | C14 | C15 | H2 | 179.4° | 180.0° |
| C14 | C13 | N2 | H18 | 174.0° | 172.5° |
| C13 | N2 | C12 | H18 | 180.0° | 179.9° |
| C13 | N2 | C12 | C11 | 61.4° | 139.0° |
| C13 | N2 | C12 | C18 | 116.2° | 40.8° |
| N2 | C13 | C14 | H3 | 1.1° | 0.1° |
| N2 | C12 | C11 | C18 | 177.6° | 179.9° |
| N2 | C12 | C11 | C10 | 176.8° | 179.9° |
| N2 | C12 | C18 | C7 | 176.7° | 180.0° |
| N2 | C12 | C18 | H1 | 3.3° | 0.1° |
| N2 | C12 | C11 | H12 | 3.2° | 0.1° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C18 | C7 | 1.0° | 0.1° |
| C12 | C11 | C10 | C8 | 0.0° | 0.0° |
| C11 | C12 | C18 | H1 | 179.1° | 180.0° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C11 | C12 | N2 | H18 | 118.6° | 41.0° |
| C18 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C18 | C7 | H1 | 180.0° | 179.9° |
| C12 | C18 | C7 | C8 | 0.3° | 0.2° |
| C12 | C18 | C7 | C6 | 178.0° | 179.5° |
| C18 | C12 | C11 | H12 | 179.1° | 179.9° |
| C18 | C12 | N2 | H18 | 63.7° | 139.1° |
| C5 | C4 | C3 | H4 | 109.5° | 107.5° |
| C5 | C4 | C3 | H5 | 109.5° | 107.4° |
| C4 | C5 | C3 | H15 | 109.5° | 107.5° |
| C4 | C5 | C3 | H16 | 109.5° | 107.4° |
| C5 | C4 | C3 | C2 | 108.9° | 107.5° |
| C5 | C4 | H4 | H5 | 144.7° | 145.6° |
| C5 | C4 | C3 | H14 | 106.3° | 107.6° |
| C4 | C5 | H15 | H16 | 144.7° | 145.7° |
| C4 | C3 | C2 | H14 | 145.0° | 145.6° |
| C4 | C3 | C2 | N | 76.1° | 59.3° |
| C4 | C3 | C2 | C | 156.8° | 180.0° |
| C3 | C4 | H4 | H5 | 144.7° | 145.8° |
| C4 | C3 | C2 | H6 | 40.2° | 60.3° |
| C11 | C10 | C8 | H17 | 180.0° | 180.0° |
| C11 | C10 | C8 | C7 | 0.7° | 0.1° |
| C11 | C10 | C8 | N1 | 178.1° | 180.0° |
| C18 | C7 | C8 | C10 | 0.5° | 0.1° |
| C18 | C7 | C8 | C6 | 178.3° | 179.7° |
| C18 | C7 | C8 | N1 | 178.2° | 180.0° |
| C18 | C7 | C6 | N | 8.8° | 0.3° |
| C18 | C7 | C6 | C19 | 179.4° | 179.9° |
| C5 | C3 | C2 | H14 | 145.4° | 145.7° |
| C5 | C3 | C2 | N | 145.6° | 128.0° |
| C5 | C3 | C2 | C | 87.2° | 111.4° |
| C5 | C3 | C2 | H6 | 29.3° | 8.3° |
| C3 | C5 | H15 | H16 | 144.7° | 145.7° |
| C10 | C8 | C7 | N1 | 178.8° | 179.9° |
| C10 | C8 | C7 | C6 | 178.9° | 179.6° |
| C10 | C8 | N1 | C9 | 0.9° | 0.1° |
| C10 | C8 | N1 | C20 | 179.1° | 179.9° |
| C8 | C10 | C11 | H12 | 180.0° | 180.0° |
| C3 | C2 | N | C | 126.2° | 120.2° |
| C3 | C2 | N | H6 | 115.8° | 119.7° |
| C3 | C2 | N | C6 | 167.3° | 158.1° |
| C3 | C2 | C | H6 | 116.8° | 119.7° |
| C3 | C2 | C | F | 73.8° | 55.9° |
| C3 | C2 | C | F1 | 40.4° | 62.7° |
| C3 | C2 | C | C1 | 165.0° | 176.7° |
| C2 | C3 | C4 | H4 | 141.6° | 0.0° |
| C2 | C3 | C4 | H5 | 0.6° | 145.1° |
| C3 | C2 | N | H13 | 70.8° | 21.9° |
| C2 | C3 | C5 | H15 | 1.1° | 0.0° |
| C2 | C3 | C5 | H16 | 142.0° | 145.1° |
| C8 | C7 | C6 | N | 169.5° | 179.3° |
| C8 | C7 | C6 | C19 | 1.1° | 0.4° |
| C7 | C8 | N1 | C9 | 179.6° | 180.0° |
| C7 | C8 | N1 | C20 | 0.4° | 0.0° |
| C8 | C7 | C18 | H1 | 179.7° | 179.9° |
| C7 | C8 | C10 | H17 | 179.3° | 179.9° |
| C6 | C7 | C8 | N1 | 0.1° | 0.4° |
| C7 | C6 | N | C2 | 159.9° | 113.6° |
| C7 | C6 | N | C19 | 169.9° | 179.8° |
| C7 | C6 | C19 | C20 | 2.1° | 0.2° |
| C7 | C6 | C19 | O | 176.0° | 179.4° |
| C6 | C7 | C18 | H1 | 2.0° | 0.4° |
| C7 | C6 | N | H13 | 78.1° | 66.4° |
| C8 | N1 | C9 | C20 | 180.0° | 180.0° |
| C8 | N1 | C20 | C19 | 0.5° | 0.3° |
| C8 | N1 | C20 | O1 | 177.9° | 179.9° |
| C8 | N1 | C9 | H9 | 180.0° | 180.0° |
| C8 | N1 | C9 | H10 | 60.0° | 60.0° |
| C8 | N1 | C9 | H11 | 60.0° | 60.0° |
| N1 | C8 | C10 | H17 | 1.9° | 0.0° |
| C2 | N | C6 | H13 | 121.9° | 180.0° |
| N | C2 | C | H6 | 118.6° | 120.2° |
| C2 | N | C6 | C19 | 10.0° | 66.2° |
| N | C2 | C | F | 161.5° | 176.0° |
| N | C2 | C | F1 | 84.2° | 57.4° |
| N | C2 | C | C1 | 40.4° | 63.2° |
| N | C2 | C3 | H14 | 68.9° | 86.3° |
| C6 | N | C2 | C | 66.5° | 81.7° |
| N | C6 | C19 | C20 | 167.6° | 179.6° |
| N | C6 | C19 | O | 14.3° | 0.8° |
| C6 | N | C2 | H6 | 51.5° | 38.5° |
| C2 | C | F | F1 | 120.6° | 118.6° |
| C2 | C | F | C1 | 123.3° | 122.9° |
| C2 | C | F1 | C1 | 126.3° | 122.9° |
| C2 | C | C1 | O | 41.0° | 66.3° |
| C2 | C | C1 | H7 | 160.7° | 173.3° |
| C2 | C | C1 | H8 | 78.7° | 54.1° |
| C | C2 | N | H13 | 55.4° | 98.3° |
| C | C2 | C3 | H14 | 58.2° | 34.4° |
| C6 | C19 | C20 | N1 | 1.8° | 0.2° |
| C6 | C19 | C20 | O | 178.3° | 179.6° |
| C6 | C19 | C20 | O1 | 176.5° | 179.8° |
| C6 | C19 | O | C1 | 44.7° | 68.5° |
| C19 | C6 | N | H13 | 111.9° | 113.8° |
| C9 | N1 | C20 | C19 | 179.5° | 179.7° |
| C9 | N1 | C20 | O1 | 2.1° | 0.1° |
| N1 | C9 | H9 | H10 | 120.0° | 120.0° |
| N1 | C9 | H9 | H11 | 120.0° | 120.1° |
| N1 | C9 | H10 | H11 | 120.0° | 120.1° |
| N1 | C20 | C19 | O1 | 178.3° | 179.7° |
| N1 | C20 | C19 | O | 176.4° | 179.8° |
| C20 | N1 | C9 | H9 | 0.0° | 0.0° |
| C20 | N1 | C9 | H10 | 120.0° | 120.0° |
| C20 | N1 | C9 | H11 | 120.0° | 120.0° |
| C20 | C19 | O | C1 | 133.6° | 111.9° |
| O | C19 | C20 | O1 | 5.2° | 0.6° |
| C19 | O | C1 | C | 94.6° | 86.0° |
| C19 | O | C1 | H7 | 145.7° | 153.5° |
| C19 | O | C1 | H8 | 25.2° | 34.4° |
| F | C | F1 | C1 | 115.8° | 118.5° |
| F | C | C1 | O | 80.4° | 172.9° |
| F | C | C2 | H6 | 42.9° | 63.8° |
| F | C | C1 | H7 | 39.3° | 52.5° |
| F | C | C1 | H8 | 159.9° | 66.7° |
| F1 | C | C1 | O | 167.6° | 54.4° |
| F1 | C | C2 | H6 | 157.2° | 177.6° |
| F1 | C | C1 | H7 | 72.6° | 66.0° |
| F1 | C | C1 | H8 | 47.9° | 174.8° |
| C | C1 | O | H7 | 119.8° | 120.5° |
| C | C1 | O | H8 | 119.7° | 120.4° |
| C1 | C | C2 | H6 | 78.2° | 57.0° |
| C | C1 | H7 | H8 | 120.8° | 119.1° |
| O | C1 | H7 | H8 | 120.8° | 119.1° |
| H2 | C15 | C14 | H3 | 0.6° | 0.0° |
| H4 | C4 | C3 | H14 | 3.2° | 145.0° |
| H4 | C4 | C5 | H15 | 141.0° | 0.0° |
| H4 | C4 | C5 | H16 | 0.0° | 145.0° |
| H5 | C4 | C3 | H14 | 144.2° | 0.1° |
| H5 | C4 | C5 | H15 | 0.0° | 145.0° |
| H5 | C4 | C5 | H16 | 141.0° | 0.0° |
| H6 | C2 | N | H13 | 173.4° | 141.5° |
| H6 | C2 | C3 | H14 | 174.8° | 154.0° |
| H9 | C9 | H10 | H11 | 120.0° | 119.9° |
| H12 | C11 | C10 | H17 | 0.0° | 0.0° |
| H14 | C3 | C5 | H15 | 144.2° | 145.0° |
| H14 | C3 | C5 | H16 | 3.2° | 0.0° |
