TU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.44Å | |
| O2 | C11 | doub | 1.21Å | 1.21Å | |
| N2 | C11 | sing | 1.35Å | 1.39Å | |
| N2 | C1 | sing | 1.34Å | 1.42Å | |
| C11 | C2 | sing | 1.51Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C2 | sing | 1.50Å | 1.51Å | |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.52Å | 1.50Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N3 | C13 | 118.6° | 121.8° |
| N3 | C14 | C15 | 121.4° | 120.8° |
| N3 | C14 | H8 | 119.3° | 119.6° |
| N3 | C13 | C12 | 122.7° | 120.7° |
| N3 | C13 | H7 | 118.6° | 119.7° |
| C14 | C15 | F1 | 119.5° | 120.4° |
| C14 | C15 | C16 | 121.0° | 119.2° |
| C15 | C14 | H8 | 119.3° | 119.5° |
| C13 | C12 | C16 | 118.7° | 119.0° |
| C13 | C12 | N2 | 120.4° | 120.5° |
| C12 | C13 | H7 | 118.7° | 119.6° |
| F1 | C15 | C16 | 119.5° | 120.4° |
| C15 | C16 | C12 | 117.7° | 118.4° |
| C15 | C16 | H9 | 121.2° | 120.8° |
| C16 | C12 | N2 | 120.8° | 120.5° |
| C12 | C16 | H9 | 121.1° | 120.8° |
| C12 | N2 | C11 | 122.7° | 124.2° |
| C12 | N2 | C1 | 127.0° | 124.2° |
| O2 | C11 | N2 | 126.1° | 127.4° |
| O2 | C11 | C2 | 126.8° | 127.3° |
| C11 | N2 | C1 | 110.3° | 111.6° |
| N2 | C11 | C2 | 107.1° | 105.3° |
| N2 | C1 | O1 | 125.3° | 123.8° |
| N2 | C1 | N1 | 108.2° | 112.4° |
| C11 | C2 | C10 | 109.8° | 111.7° |
| C11 | C2 | N1 | 100.7° | 104.6° |
| C11 | C2 | C3 | 113.4° | 111.3° |
| O1 | C1 | N1 | 126.5° | 123.8° |
| C1 | N1 | C2 | 113.0° | 106.2° |
| C1 | N1 | H1 | 123.5° | 126.8° |
| C8 | C9 | C10 | 118.7° | 120.3° |
| C9 | C8 | C7 | 120.5° | 119.9° |
| C9 | C8 | H6 | 119.7° | 120.0° |
| C8 | C9 | H12 | 120.7° | 119.8° |
| C9 | C10 | C2 | 130.6° | 131.0° |
| C9 | C10 | C5 | 120.7° | 119.7° |
| C10 | C9 | H12 | 120.6° | 119.8° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C8 | C7 | H5 | 119.6° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.1° |
| C2 | C10 | C5 | 108.7° | 109.3° |
| C10 | C2 | N1 | 117.9° | 111.8° |
| C10 | C2 | C3 | 101.4° | 106.3° |
| C10 | C5 | C6 | 120.6° | 119.9° |
| C10 | C5 | C4 | 110.5° | 109.8° |
| C7 | C6 | C5 | 118.7° | 120.3° |
| C7 | C6 | H4 | 120.7° | 119.8° |
| C6 | C7 | H5 | 119.6° | 120.1° |
| N1 | C2 | C3 | 114.1° | 111.4° |
| C2 | N1 | H1 | 123.5° | 127.0° |
| C2 | C3 | C4 | 102.5° | 102.2° |
| C2 | C3 | H10 | 111.2° | 110.9° |
| C2 | C3 | H11 | 111.2° | 110.8° |
| C6 | C5 | C4 | 128.8° | 130.3° |
| C5 | C6 | H4 | 120.6° | 119.8° |
| C5 | C4 | C3 | 101.7° | 105.2° |
| C5 | C4 | H2 | 111.4° | 110.3° |
| C5 | C4 | H3 | 111.4° | 110.3° |
| C3 | C4 | H2 | 111.4° | 110.3° |
| C3 | C4 | H3 | 111.4° | 110.3° |
| C4 | C3 | H10 | 111.2° | 110.9° |
| C4 | C3 | H11 | 111.2° | 110.8° |
| H2 | C4 | H3 | 109.5° | 110.3° |
| H10 | C3 | H11 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C14 | C15 | H8 | 180.0° | 179.9° |
| C14 | N3 | C13 | C12 | 0.5° | 0.0° |
| N3 | C14 | C15 | F1 | 179.7° | 180.0° |
| N3 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | N3 | C13 | H7 | 179.5° | 180.0° |
| C13 | N3 | C14 | C15 | 0.3° | 0.0° |
| N3 | C13 | C12 | H7 | 180.0° | 180.0° |
| N3 | C13 | C12 | C16 | 1.4° | 0.0° |
| N3 | C13 | C12 | N2 | 178.7° | 180.0° |
| C13 | N3 | C14 | H8 | 179.6° | 180.0° |
| C14 | C15 | F1 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| C13 | C12 | C16 | C15 | 1.3° | 0.0° |
| C13 | C12 | C16 | N2 | 177.3° | 180.0° |
| C13 | C12 | N2 | C11 | 77.9° | 5.9° |
| C13 | C12 | N2 | C1 | 101.8° | 174.5° |
| C13 | C12 | C16 | H9 | 178.7° | 180.0° |
| F1 | C15 | C16 | C12 | 179.4° | 180.0° |
| F1 | C15 | C14 | H8 | 0.3° | 0.1° |
| F1 | C15 | C16 | H9 | 0.6° | 0.0° |
| C15 | C16 | C12 | H9 | 180.0° | 180.0° |
| C15 | C16 | C12 | N2 | 178.6° | 180.0° |
| C16 | C15 | C14 | H8 | 179.7° | 180.0° |
| C16 | C12 | N2 | C11 | 99.3° | 174.0° |
| C16 | C12 | N2 | C1 | 81.0° | 5.5° |
| C16 | C12 | C13 | H7 | 178.6° | 180.0° |
| C12 | N2 | C11 | O2 | 5.9° | 0.4° |
| C12 | N2 | C11 | C1 | 179.7° | 179.6° |
| C12 | N2 | C11 | C2 | 173.8° | 180.0° |
| C12 | N2 | C1 | O1 | 1.7° | 0.1° |
| C12 | N2 | C1 | N1 | 178.3° | 179.8° |
| N2 | C12 | C13 | H7 | 1.3° | 0.1° |
| N2 | C12 | C16 | H9 | 1.4° | 0.0° |
| O2 | C11 | N2 | C2 | 179.8° | 179.5° |
| O2 | C11 | N2 | C1 | 173.8° | 180.0° |
| O2 | C11 | C2 | C10 | 47.3° | 59.0° |
| O2 | C11 | C2 | N1 | 172.3° | 180.0° |
| O2 | C11 | C2 | C3 | 65.3° | 59.6° |
| C11 | N2 | C1 | O1 | 178.1° | 179.7° |
| C11 | N2 | C1 | N1 | 2.0° | 0.3° |
| N2 | C11 | C2 | C10 | 132.9° | 121.5° |
| N2 | C11 | C2 | N1 | 7.9° | 0.5° |
| N2 | C11 | C2 | C3 | 114.4° | 119.9° |
| C1 | N2 | C11 | C2 | 6.4° | 0.4° |
| N2 | C1 | O1 | N1 | 179.9° | 179.9° |
| N2 | C1 | N1 | C2 | 3.7° | 0.1° |
| N2 | C1 | N1 | H1 | 176.2° | 179.7° |
| C11 | C2 | N1 | C1 | 7.1° | 0.3° |
| C11 | C2 | C10 | C9 | 81.0° | 75.1° |
| C11 | C2 | C10 | N1 | 114.4° | 116.7° |
| C11 | C2 | C10 | C3 | 120.2° | 121.5° |
| C11 | C2 | C10 | C5 | 95.8° | 105.0° |
| C11 | C2 | N1 | C3 | 121.8° | 120.3° |
| C11 | C2 | C3 | C4 | 80.6° | 96.2° |
| C11 | C2 | N1 | H1 | 172.8° | 180.0° |
| C11 | C2 | C3 | H10 | 38.3° | 145.5° |
| C11 | C2 | C3 | H11 | 160.5° | 21.9° |
| O1 | C1 | N1 | C2 | 176.2° | 180.0° |
| O1 | C1 | N1 | H1 | 3.8° | 0.3° |
| C1 | N1 | C2 | C10 | 126.5° | 121.3° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 114.7° | 120.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C2 | 178.4° | 179.9° |
| C8 | C9 | C10 | C5 | 1.9° | 0.1° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H5 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.0° |
| C9 | C10 | C2 | C5 | 176.8° | 180.0° |
| C9 | C10 | C2 | N1 | 33.4° | 41.7° |
| C9 | C10 | C2 | C3 | 158.8° | 163.4° |
| C9 | C10 | C5 | C6 | 1.4° | 0.1° |
| C9 | C10 | C5 | C4 | 178.7° | 179.8° |
| C10 | C9 | C8 | H6 | 178.6° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 178.6° | 180.0° |
| C10 | C2 | N1 | C3 | 118.9° | 118.7° |
| C2 | C10 | C5 | C6 | 178.6° | 179.8° |
| C2 | C10 | C5 | C4 | 1.5° | 0.2° |
| C10 | C2 | C3 | C4 | 37.1° | 25.5° |
| C10 | C2 | N1 | H1 | 53.5° | 59.1° |
| C10 | C2 | C3 | H10 | 156.0° | 92.7° |
| C10 | C2 | C3 | H11 | 81.8° | 143.7° |
| C2 | C10 | C9 | H12 | 1.6° | 0.1° |
| C10 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C10 | C2 | N1 | 149.8° | 138.3° |
| C5 | C10 | C2 | C3 | 24.4° | 16.6° |
| C10 | C5 | C6 | C4 | 179.9° | 179.9° |
| C10 | C5 | C4 | C3 | 22.3° | 16.7° |
| C10 | C5 | C4 | H2 | 141.0° | 135.6° |
| C10 | C5 | C4 | H3 | 96.5° | 102.2° |
| C10 | C5 | C6 | H4 | 179.7° | 179.9° |
| C5 | C10 | C9 | H12 | 178.1° | 179.9° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 179.8° |
| C6 | C7 | C8 | H6 | 179.6° | 179.9° |
| N1 | C2 | C3 | C4 | 164.9° | 147.5° |
| N1 | C2 | C3 | H10 | 76.2° | 29.2° |
| N1 | C2 | C3 | H11 | 46.0° | 94.4° |
| C2 | C3 | C4 | C5 | 36.2° | 25.4° |
| C2 | C3 | C4 | H10 | 118.9° | 118.2° |
| C2 | C3 | C4 | H11 | 118.9° | 118.1° |
| C3 | C2 | N1 | H1 | 65.4° | 59.7° |
| C2 | C3 | C4 | H2 | 154.9° | 144.3° |
| C2 | C3 | C4 | H3 | 82.6° | 93.6° |
| C2 | C3 | H10 | H11 | 123.2° | 123.6° |
| C6 | C5 | C4 | C3 | 157.6° | 163.4° |
| C6 | C5 | C4 | H2 | 38.9° | 44.5° |
| C6 | C5 | C4 | H3 | 83.6° | 77.7° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | H2 | 118.7° | 118.9° |
| C5 | C4 | C3 | H3 | 118.7° | 119.0° |
| C5 | C4 | H2 | H3 | 123.6° | 122.2° |
| C4 | C5 | C6 | H4 | 0.2° | 0.2° |
| C5 | C4 | C3 | H10 | 155.0° | 92.8° |
| C5 | C4 | C3 | H11 | 82.7° | 143.5° |
| C3 | C4 | H2 | H3 | 123.6° | 122.1° |
| C4 | C3 | H10 | H11 | 123.3° | 123.6° |
| H2 | C4 | C3 | H10 | 86.3° | 26.1° |
| H2 | C4 | C3 | H11 | 36.0° | 97.6° |
| H3 | C4 | C3 | H10 | 36.3° | 148.2° |
| H3 | C4 | C3 | H11 | 158.5° | 24.5° |
| H4 | C6 | C7 | H5 | 0.2° | 0.0° |
| H5 | C7 | C8 | H6 | 0.4° | 0.1° |
| H6 | C8 | C9 | H12 | 1.4° | 0.1° |
