TWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | F2 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| C8 | F1 | sing | 1.35Å | 1.34Å | |
| N2 | C5 | trip | 1.14Å | 1.13Å | |
| C5 | C4 | sing | 1.43Å | 1.42Å | |
| C6 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C13 | sing | 1.38Å | 1.34Å | |
| C13 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.5° | 120.2° |
| C11 | C10 | C9 | 119.2° | 120.3° |
| C11 | C10 | H6 | 120.4° | 119.9° |
| C10 | C11 | H7 | 119.7° | 119.9° |
| C11 | C12 | C7 | 120.6° | 119.9° |
| C12 | C11 | H7 | 119.8° | 119.9° |
| C11 | C12 | H8 | 119.7° | 120.0° |
| C10 | C9 | F2 | 119.7° | 119.9° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C9 | C10 | H6 | 120.4° | 119.8° |
| C12 | C7 | C8 | 118.4° | 119.7° |
| C12 | C7 | C6 | 119.8° | 120.2° |
| C7 | C12 | H8 | 119.7° | 120.0° |
| F2 | C9 | C8 | 119.6° | 119.9° |
| C9 | C8 | C7 | 120.6° | 119.7° |
| C9 | C8 | F1 | 120.2° | 120.1° |
| C8 | C7 | C6 | 121.7° | 120.1° |
| C7 | C8 | F1 | 119.2° | 120.1° |
| C7 | C6 | C4 | 126.3° | 125.5° |
| C7 | C6 | N1 | 126.3° | 125.5° |
| N2 | C5 | C4 | 178.6° | 180.0° |
| C5 | C4 | C6 | 127.9° | 126.9° |
| C5 | C4 | C3 | 125.0° | 127.0° |
| C4 | C6 | N1 | 107.4° | 109.0° |
| C6 | C4 | C3 | 107.0° | 106.1° |
| C6 | N1 | C1 | 128.4° | 124.8° |
| C6 | N1 | C2 | 109.5° | 110.5° |
| C4 | C3 | C2 | 107.1° | 106.4° |
| C4 | C3 | C13 | 134.2° | 134.8° |
| C1 | N1 | C2 | 122.0° | 124.7° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 108.9° | 108.0° |
| N1 | C2 | N5 | 131.2° | 133.6° |
| C2 | C3 | C13 | 118.6° | 118.8° |
| C3 | C2 | N5 | 119.9° | 118.4° |
| C3 | C13 | N3 | 122.0° | 120.8° |
| C3 | C13 | N4 | 117.9° | 118.4° |
| C2 | N5 | C14 | 120.3° | 120.8° |
| N3 | C13 | N4 | 120.1° | 120.8° |
| C13 | N3 | H4 | 109.5° | 120.0° |
| C13 | N3 | H5 | 109.5° | 120.0° |
| C13 | N4 | C14 | 121.5° | 120.9° |
| N5 | C14 | N4 | 121.7° | 122.7° |
| N5 | C14 | H9 | 119.2° | 118.6° |
| N4 | C14 | H9 | 119.1° | 118.7° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | N3 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 1.5° | 0.5° |
| C11 | C10 | C9 | F2 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | H8 | 178.4° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C11 | C12 | C7 | H8 | 180.0° | 179.5° |
| C11 | C12 | C7 | C8 | 3.1° | 0.5° |
| C11 | C12 | C7 | C6 | 178.5° | 179.7° |
| C12 | C11 | C10 | H6 | 179.9° | 179.8° |
| C10 | C9 | F2 | C8 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 1.9° | 0.0° |
| C10 | C9 | C8 | F1 | 179.6° | 180.0° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 3.3° | 0.2° |
| C12 | C7 | C8 | C6 | 175.3° | 179.7° |
| C12 | C7 | C8 | F1 | 178.3° | 179.8° |
| C12 | C7 | C6 | C4 | 53.6° | 90.2° |
| C12 | C7 | C6 | N1 | 122.8° | 89.2° |
| C7 | C12 | C11 | H7 | 178.4° | 179.7° |
| F2 | C9 | C8 | C7 | 178.3° | 180.0° |
| F2 | C9 | C8 | F1 | 0.1° | 0.0° |
| F2 | C9 | C10 | H6 | 0.0° | 0.1° |
| C9 | C8 | C7 | F1 | 178.5° | 180.0° |
| C9 | C8 | C7 | C6 | 178.5° | 180.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| C8 | C7 | C6 | C4 | 131.2° | 90.0° |
| C8 | C7 | C6 | N1 | 52.4° | 90.6° |
| C8 | C7 | C12 | H8 | 176.9° | 180.0° |
| C6 | C7 | C8 | F1 | 3.0° | 0.0° |
| C7 | C6 | C4 | C5 | 2.1° | 0.4° |
| C7 | C6 | C4 | N1 | 176.9° | 179.5° |
| C7 | C6 | C4 | C3 | 177.6° | 180.0° |
| C7 | C6 | N1 | C1 | 2.0° | 0.3° |
| C7 | C6 | N1 | C2 | 177.1° | 180.0° |
| C6 | C7 | C12 | H8 | 1.5° | 0.2° |
| N2 | C5 | C4 | C6 | 179.1° | 149.7° |
| N2 | C5 | C4 | C3 | 1.3° | 30.8° |
| C5 | C4 | C6 | C3 | 179.7° | 179.7° |
| C5 | C4 | C6 | N1 | 179.0° | 179.9° |
| C5 | C4 | C3 | C2 | 178.9° | 180.0° |
| C5 | C4 | C3 | C13 | 1.4° | 0.1° |
| C4 | C6 | N1 | C1 | 178.9° | 179.8° |
| C4 | C6 | N1 | C2 | 0.2° | 0.5° |
| C6 | C4 | C3 | C2 | 0.8° | 0.3° |
| C6 | C4 | C3 | C13 | 178.3° | 179.8° |
| N1 | C6 | C4 | C3 | 0.6° | 0.5° |
| C6 | N1 | C1 | C2 | 179.0° | 179.7° |
| C6 | N1 | C2 | C3 | 0.3° | 0.3° |
| C6 | N1 | C2 | N5 | 179.1° | 179.7° |
| C6 | N1 | C1 | H1 | 180.0° | 90.3° |
| C6 | N1 | C1 | H2 | 60.0° | 29.7° |
| C6 | N1 | C1 | H3 | 60.0° | 149.7° |
| C4 | C3 | C2 | N1 | 0.7° | 0.0° |
| C4 | C3 | C2 | C13 | 178.0° | 179.9° |
| C4 | C3 | C2 | N5 | 178.8° | 180.0° |
| C4 | C3 | C13 | N3 | 1.9° | 0.1° |
| C4 | C3 | C13 | N4 | 177.0° | 180.0° |
| C1 | N1 | C2 | C3 | 179.5° | 180.0° |
| C1 | N1 | C2 | N5 | 0.1° | 0.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | C3 | N5 | 179.5° | 180.0° |
| N1 | C2 | C3 | C13 | 178.7° | 180.0° |
| N1 | C2 | N5 | C14 | 178.6° | 180.0° |
| C2 | N1 | C1 | H1 | 0.9° | 90.1° |
| C2 | N1 | C1 | H2 | 119.1° | 149.9° |
| C2 | N1 | C1 | H3 | 121.0° | 30.0° |
| C2 | C3 | C13 | N3 | 179.2° | 180.0° |
| C2 | C3 | C13 | N4 | 0.3° | 0.1° |
| C3 | C2 | N5 | C14 | 0.7° | 0.0° |
| C13 | C3 | C2 | N5 | 0.8° | 0.1° |
| C3 | C13 | N3 | N4 | 178.8° | 180.0° |
| C3 | C13 | N4 | C14 | 1.5° | 0.0° |
| C3 | C13 | N3 | H4 | 178.8° | 0.1° |
| C3 | C13 | N3 | H5 | 61.1° | 180.0° |
| C2 | N5 | C14 | N4 | 0.5° | 0.0° |
| C2 | N5 | C14 | H9 | 179.5° | 180.0° |
| N3 | C13 | N4 | C14 | 179.6° | 180.0° |
| C13 | N3 | H4 | H5 | 120.0° | 179.9° |
| C13 | N4 | C14 | N5 | 1.6° | 0.0° |
| N4 | C13 | N3 | H4 | 0.0° | 180.0° |
| N4 | C13 | N3 | H5 | 120.0° | 0.0° |
| C13 | N4 | C14 | H9 | 178.3° | 180.0° |
| N5 | C14 | N4 | H9 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 1.6° | 0.2° |
