CT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.89Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.50Å | 1.41Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.55Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | N2 | sing | 1.45Å | 1.35Å | Aromatic |
| C9 | N4 | sing | 1.47Å | 1.41Å | |
| N2 | N3 | sing | 1.36Å | 1.31Å | Aromatic |
| N2 | C10 | doub | 1.50Å | 1.32Å | Aromatic |
| N3 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C12 | N11 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C10 | N1 | sing | 1.46Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.46Å | 1.33Å | Aromatic |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| N4 | HA | sing | 1.01Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.53Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.53Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| C16 | N5 | doub | 1.47Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| N5 | C17 | sing | 1.47Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.53Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 119.4° | 119.9° |
| BR1 | C1 | C6 | 120.3° | 119.9° |
| C2 | C1 | C6 | 120.3° | 120.1° |
| C1 | C2 | C3 | 120.3° | 119.8° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.3° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.7° |
| C2 | C3 | C7 | 119.9° | 120.2° |
| C4 | C3 | C7 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C3 | C4 | H4 | 120.2° | 120.1° |
| C3 | C7 | C8 | 120.9° | 119.3° |
| C3 | C7 | N1 | 119.7° | 119.4° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | H6 | 119.9° | 119.8° |
| C8 | C7 | N1 | 119.4° | 121.3° |
| C7 | C8 | C9 | 118.2° | 114.3° |
| C7 | C8 | H8 | 109.1° | 108.9° |
| C7 | N1 | C10 | 119.9° | 113.3° |
| C9 | C8 | H8 | 109.0° | 108.6° |
| C8 | C9 | N2 | 118.9° | 108.6° |
| C8 | C9 | N4 | 121.1° | 110.2° |
| N2 | C9 | N4 | 119.9° | 109.4° |
| C9 | N2 | N3 | 128.9° | 115.5° |
| C9 | N2 | C10 | 121.6° | 105.3° |
| C9 | N4 | C13 | 120.2° | 106.7° |
| C9 | N4 | HA | 119.9° | 106.7° |
| N3 | N2 | C10 | 109.5° | 100.5° |
| N2 | N3 | C12 | 107.4° | 106.1° |
| N2 | N3 | H3 | 126.3° | 126.7° |
| N2 | C10 | N1 | 121.9° | 104.3° |
| N2 | C10 | N11 | 109.1° | 102.0° |
| C12 | N3 | H3 | 126.3° | 127.2° |
| N3 | C12 | N11 | 107.4° | 110.8° |
| N3 | C12 | H12 | 126.3° | 124.6° |
| N11 | C12 | H12 | 126.3° | 124.6° |
| C12 | N11 | C10 | 106.6° | 106.0° |
| N1 | C10 | N11 | 129.0° | 116.9° |
| C13 | N4 | HA | 119.9° | 106.7° |
| N4 | C13 | C14 | 108.8° | 109.4° |
| N4 | C13 | H131 | 112.4° | 109.5° |
| N4 | C13 | H132 | 112.5° | 109.5° |
| C14 | C13 | H131 | 112.5° | 109.5° |
| C14 | C13 | H132 | 112.5° | 109.5° |
| C13 | C14 | C15 | 120.1° | 109.5° |
| C13 | C14 | C18 | 120.2° | 109.6° |
| H131 | C13 | H132 | 98.0° | 109.4° |
| C15 | C14 | C18 | 119.7° | 108.9° |
| C14 | C15 | C16 | 119.9° | 109.2° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| C14 | C18 | C17 | 119.2° | 109.2° |
| C14 | C18 | H18 | 108.7° | 109.5° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C15 | C16 | N5 | 120.0° | 109.8° |
| C15 | C16 | H16 | 108.4° | 109.4° |
| N5 | C16 | H16 | 108.4° | 109.4° |
| C16 | N5 | C17 | 120.8° | 107.3° |
| N5 | C17 | C18 | 120.4° | 109.8° |
| N5 | C17 | H17 | 108.3° | 109.5° |
| C18 | C17 | H17 | 108.3° | 109.4° |
| C17 | C18 | H18 | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C6 | 179.0° | 179.8° |
| BR1 | C1 | C2 | C3 | 179.9° | 179.7° |
| BR1 | C1 | C2 | H2 | 0.1° | 0.2° |
| BR1 | C1 | C6 | C5 | 179.4° | 180.0° |
| BR1 | C1 | C6 | H6 | 0.6° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C1 | C2 | C3 | C7 | 179.4° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.6° | 179.8° |
| C6 | C1 | C2 | C3 | 1.1° | 0.5° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | C7 | 178.2° | 179.8° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C2 | C3 | C4 | H4 | 179.4° | 179.8° |
| C2 | C3 | C7 | C8 | 52.0° | 0.1° |
| C2 | C3 | C7 | N1 | 128.9° | 179.8° |
| H2 | C2 | C3 | C4 | 178.8° | 180.0° |
| H2 | C2 | C3 | C7 | 0.6° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C7 | C8 | 129.8° | 179.7° |
| C4 | C3 | C7 | N1 | 49.3° | 0.0° |
| C7 | C3 | C4 | C5 | 178.8° | 179.9° |
| C7 | C3 | C4 | H4 | 1.2° | 0.0° |
| C3 | C7 | C8 | N1 | 179.1° | 179.7° |
| C3 | C7 | C8 | C9 | 178.7° | 150.4° |
| C3 | C7 | C8 | H8 | 56.1° | 88.0° |
| C3 | C7 | N1 | C10 | 179.1° | 178.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C7 | C8 | C9 | H8 | 125.3° | 121.7° |
| C7 | C8 | C9 | N2 | 1.6° | 1.4° |
| C7 | C8 | C9 | N4 | 178.2° | 121.2° |
| C8 | C7 | N1 | C10 | 1.7° | 1.6° |
| N1 | C7 | C8 | C9 | 0.4° | 29.3° |
| N1 | C7 | C8 | H8 | 124.8° | 92.3° |
| C7 | N1 | C10 | N2 | 2.9° | 52.0° |
| C7 | N1 | C10 | N11 | 179.7° | 163.7° |
| C8 | C9 | N2 | N4 | 179.8° | 120.3° |
| C8 | C9 | N2 | N3 | 179.2° | 162.4° |
| C8 | C9 | N2 | C10 | 0.6° | 52.4° |
| C8 | C9 | N4 | C13 | 30.8° | 135.7° |
| C8 | C9 | N4 | HA | 149.3° | 110.5° |
| H8 | C8 | C9 | N2 | 123.7° | 123.1° |
| H8 | C8 | C9 | N4 | 56.6° | 117.1° |
| C9 | N2 | N3 | C10 | 179.8° | 112.7° |
| C9 | N2 | N3 | C12 | 178.4° | 149.2° |
| C9 | N2 | N3 | H3 | 1.6° | 30.1° |
| C9 | N2 | C10 | N1 | 1.7° | 82.4° |
| C9 | N2 | C10 | N11 | 179.1° | 155.6° |
| N2 | C9 | N4 | C13 | 149.0° | 105.0° |
| N2 | C9 | N4 | HA | 31.0° | 8.8° |
| N4 | C9 | N2 | N3 | 1.0° | 77.4° |
| N4 | C9 | N2 | C10 | 179.2° | 172.7° |
| C9 | N4 | C13 | HA | 180.0° | 113.8° |
| C9 | N4 | C13 | C14 | 117.9° | 180.0° |
| C9 | N4 | C13 | H131 | 7.4° | 60.0° |
| C9 | N4 | C13 | H132 | 116.9° | 60.0° |
| N2 | N3 | C12 | H3 | 180.0° | 179.3° |
| N2 | N3 | C12 | N11 | 1.7° | 25.0° |
| N2 | N3 | C12 | H12 | 178.3° | 155.0° |
| N3 | N2 | C10 | N1 | 178.5° | 157.3° |
| N3 | N2 | C10 | N11 | 1.1° | 35.2° |
| C10 | N2 | N3 | C12 | 1.7° | 36.5° |
| C10 | N2 | N3 | H3 | 178.3° | 142.9° |
| N2 | C10 | N11 | C12 | 0.1° | 21.5° |
| N2 | C10 | N1 | N11 | 176.9° | 111.6° |
| N3 | C12 | N11 | H12 | 180.0° | 180.0° |
| N3 | C12 | N11 | C10 | 1.1° | 0.5° |
| H3 | N3 | C12 | N11 | 178.3° | 154.3° |
| H3 | N3 | C12 | H12 | 1.7° | 25.7° |
| C12 | N11 | C10 | N1 | 177.1° | 134.4° |
| H12 | C12 | N11 | C10 | 178.9° | 179.5° |
| N4 | C13 | C14 | H131 | 125.3° | 120.0° |
| N4 | C13 | C14 | H132 | 125.2° | 120.1° |
| N4 | C13 | H131 | H132 | 118.4° | 120.0° |
| N4 | C13 | C14 | C15 | 42.7° | 175.0° |
| N4 | C13 | C14 | C18 | 136.4° | 65.6° |
| HA | N4 | C13 | C14 | 62.2° | 66.3° |
| HA | N4 | C13 | H131 | 172.5° | 173.8° |
| HA | N4 | C13 | H132 | 63.1° | 53.8° |
| C14 | C13 | H131 | H132 | 118.4° | 120.0° |
| C13 | C14 | C15 | C18 | 179.1° | 119.8° |
| C13 | C14 | C15 | C16 | 178.8° | 175.4° |
| C13 | C14 | C15 | H15 | 53.6° | 55.5° |
| C13 | C14 | C18 | C17 | 179.7° | 175.4° |
| C13 | C14 | C18 | H18 | 54.4° | 64.7° |
| H131 | C13 | C14 | C15 | 167.9° | 55.0° |
| H131 | C13 | C14 | C18 | 11.2° | 174.4° |
| H132 | C13 | C14 | C15 | 82.6° | 65.0° |
| H132 | C13 | C14 | C18 | 98.3° | 54.5° |
| C14 | C15 | C16 | H15 | 125.3° | 119.9° |
| C14 | C15 | C16 | N5 | 0.3° | 61.4° |
| C14 | C15 | C16 | H16 | 125.6° | 178.5° |
| C15 | C14 | C18 | C17 | 0.6° | 55.6° |
| C15 | C14 | C18 | H18 | 124.7° | 175.5° |
| C18 | C14 | C15 | C16 | 0.3° | 55.6° |
| C18 | C14 | C15 | H15 | 125.5° | 64.3° |
| C14 | C18 | C17 | N5 | 1.4° | 61.4° |
| C14 | C18 | C17 | H18 | 125.3° | 119.9° |
| C14 | C18 | C17 | H17 | 126.6° | 178.5° |
| C15 | C16 | N5 | H16 | 125.3° | 120.1° |
| C15 | C16 | N5 | C17 | 0.4° | 65.7° |
| H15 | C15 | C16 | N5 | 125.6° | 58.5° |
| H15 | C15 | C16 | H16 | 109.1° | 61.6° |
| C16 | N5 | C17 | C18 | 1.3° | 65.6° |
| C16 | N5 | C17 | H17 | 126.6° | 174.3° |
| H16 | C16 | N5 | C17 | 124.8° | 174.2° |
| N5 | C17 | C18 | H17 | 125.3° | 120.2° |
| N5 | C17 | C18 | H18 | 123.9° | 178.7° |
| H17 | C17 | C18 | H18 | 1.3° | 58.5° |
