CT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.90Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | N4 | sing | 1.38Å | 1.42Å | |
| N2 | N3 | sing | 1.40Å | 1.32Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | C13 | sing | 1.46Å | 1.47Å | |
| N4 | HA | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N5 | C17 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 119.7° | 119.9° |
| BR1 | C1 | C6 | 120.3° | 119.9° |
| C2 | C1 | C6 | 119.9° | 120.1° |
| C1 | C2 | C3 | 120.3° | 119.8° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.2° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.8° |
| C2 | C3 | C7 | 119.6° | 120.1° |
| C4 | C3 | C7 | 120.4° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C3 | C7 | C8 | 120.2° | 119.9° |
| C3 | C7 | N1 | 120.2° | 119.9° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C8 | C7 | N1 | 119.6° | 120.2° |
| C7 | C8 | C9 | 119.1° | 119.2° |
| C7 | C8 | H8 | 120.5° | 120.4° |
| C7 | N1 | C10 | 119.5° | 120.9° |
| C9 | C8 | H8 | 120.4° | 120.4° |
| C8 | C9 | N2 | 118.9° | 119.1° |
| C8 | C9 | N4 | 120.8° | 120.5° |
| N2 | C9 | N4 | 120.3° | 120.5° |
| C9 | N2 | N3 | 128.9° | 132.4° |
| C9 | N2 | C10 | 121.0° | 119.9° |
| C9 | N4 | C13 | 120.4° | 120.0° |
| C9 | N4 | HA | 106.7° | 120.0° |
| N3 | N2 | C10 | 109.9° | 107.6° |
| N2 | N3 | C12 | 107.6° | 108.9° |
| N2 | C10 | C11 | 108.9° | 106.9° |
| N2 | C10 | N1 | 121.8° | 120.7° |
| N3 | C12 | C11 | 107.5° | 109.0° |
| N3 | C12 | H12 | 126.3° | 125.5° |
| C11 | C12 | H12 | 126.2° | 125.5° |
| C12 | C11 | C10 | 105.9° | 107.6° |
| C12 | C11 | H11 | 127.0° | 126.2° |
| C11 | C10 | N1 | 129.3° | 132.4° |
| C10 | C11 | H11 | 127.0° | 126.2° |
| C13 | N4 | HA | 106.7° | 120.0° |
| N4 | C13 | C14 | 109.0° | 109.5° |
| N4 | C13 | H131 | 109.6° | 109.5° |
| N4 | C13 | H132 | 109.6° | 109.5° |
| C14 | C13 | H131 | 109.6° | 109.4° |
| C14 | C13 | H132 | 109.6° | 109.4° |
| C13 | C14 | C15 | 120.0° | 120.8° |
| C13 | C14 | C18 | 120.3° | 120.8° |
| H131 | C13 | H132 | 109.4° | 109.4° |
| C15 | C14 | C18 | 119.6° | 118.4° |
| C14 | C15 | C16 | 119.7° | 119.2° |
| C14 | C15 | H15 | 120.1° | 120.5° |
| C14 | C18 | C17 | 119.5° | 119.1° |
| C14 | C18 | H18 | 120.2° | 120.4° |
| C16 | C15 | H15 | 120.2° | 120.4° |
| C15 | C16 | N5 | 120.3° | 120.8° |
| C15 | C16 | H16 | 119.9° | 119.6° |
| N5 | C16 | H16 | 119.8° | 119.6° |
| C16 | N5 | C17 | 120.4° | 121.7° |
| N5 | C17 | C18 | 120.4° | 120.8° |
| N5 | C17 | H17 | 119.8° | 119.6° |
| C18 | C17 | H17 | 119.8° | 119.6° |
| C17 | C18 | H18 | 120.3° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C6 | 177.8° | 179.8° |
| BR1 | C1 | C2 | C3 | 179.0° | 180.0° |
| BR1 | C1 | C2 | H2 | 1.0° | 0.1° |
| BR1 | C1 | C6 | C5 | 178.5° | 179.7° |
| BR1 | C1 | C6 | H6 | 1.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C2 | C1 | C6 | H6 | 179.3° | 179.8° |
| C6 | C1 | C2 | C3 | 1.1° | 0.2° |
| C6 | C1 | C2 | H2 | 178.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.5° | 179.8° |
| C2 | C3 | C4 | C7 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| C2 | C3 | C7 | C8 | 56.3° | 180.0° |
| C2 | C3 | C7 | N1 | 123.4° | 0.2° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C7 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C4 | C3 | C7 | C8 | 124.1° | 0.0° |
| C4 | C3 | C7 | N1 | 56.3° | 179.7° |
| C7 | C3 | C4 | C5 | 178.9° | 180.0° |
| C7 | C3 | C4 | H4 | 1.0° | 0.0° |
| C3 | C7 | C8 | N1 | 179.6° | 179.7° |
| C3 | C7 | C8 | C9 | 179.5° | 180.0° |
| C3 | C7 | C8 | H8 | 0.5° | 0.0° |
| C3 | C7 | N1 | C10 | 179.4° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.5° | 179.7° |
| H4 | C4 | C5 | C6 | 178.8° | 179.7° |
| H4 | C4 | C5 | H5 | 1.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 1.9° | 0.0° |
| C7 | C8 | C9 | N4 | 179.8° | 180.0° |
| C8 | C7 | N1 | C10 | 0.2° | 0.5° |
| N1 | C7 | C8 | C9 | 0.1° | 0.3° |
| N1 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | N1 | C10 | N2 | 1.7° | 0.5° |
| C7 | N1 | C10 | C11 | 179.9° | 179.8° |
| C8 | C9 | N2 | N4 | 177.9° | 180.0° |
| C8 | C9 | N2 | N3 | 178.5° | 180.0° |
| C8 | C9 | N2 | C10 | 3.8° | 0.0° |
| C8 | C9 | N4 | C13 | 30.6° | 0.0° |
| C8 | C9 | N4 | HA | 90.9° | 180.0° |
| H8 | C8 | C9 | N2 | 178.1° | 180.0° |
| H8 | C8 | C9 | N4 | 0.2° | 0.0° |
| C9 | N2 | N3 | C10 | 175.2° | 180.0° |
| C9 | N2 | N3 | C12 | 176.9° | 180.0° |
| C9 | N2 | C10 | C11 | 177.6° | 180.0° |
| C9 | N2 | C10 | N1 | 3.8° | 0.2° |
| N2 | C9 | N4 | C13 | 151.5° | 180.0° |
| N2 | C9 | N4 | HA | 86.9° | 0.0° |
| N4 | C9 | N2 | N3 | 3.6° | 0.0° |
| N4 | C9 | N2 | C10 | 178.3° | 180.0° |
| C9 | N4 | C13 | HA | 121.5° | 180.0° |
| C9 | N4 | C13 | C14 | 116.1° | 180.0° |
| C9 | N4 | C13 | H131 | 123.9° | 60.0° |
| C9 | N4 | C13 | H132 | 3.8° | 60.0° |
| N2 | N3 | C12 | C11 | 0.7° | 0.0° |
| N2 | N3 | C12 | H12 | 179.3° | 180.0° |
| N3 | N2 | C10 | C11 | 2.0° | 0.0° |
| N3 | N2 | C10 | N1 | 179.4° | 179.8° |
| C10 | N2 | N3 | C12 | 1.7° | 0.0° |
| N2 | C10 | C11 | C12 | 1.5° | 0.0° |
| N2 | C10 | C11 | N1 | 178.4° | 179.8° |
| N2 | C10 | C11 | H11 | 178.5° | 180.0° |
| N3 | C12 | C11 | H12 | 180.0° | 180.0° |
| N3 | C12 | C11 | C10 | 0.5° | 0.0° |
| N3 | C12 | C11 | H11 | 179.5° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | N1 | 180.0° | 179.7° |
| H12 | C12 | C11 | C10 | 179.5° | 180.0° |
| H12 | C12 | C11 | H11 | 0.5° | 0.0° |
| N1 | C10 | C11 | H11 | 0.0° | 0.2° |
| N4 | C13 | C14 | H131 | 119.9° | 120.0° |
| N4 | C13 | C14 | H132 | 120.0° | 120.0° |
| N4 | C13 | H131 | H132 | 120.2° | 120.0° |
| N4 | C13 | C14 | C15 | 33.6° | 90.0° |
| N4 | C13 | C14 | C18 | 145.9° | 90.3° |
| HA | N4 | C13 | C14 | 5.4° | 0.0° |
| HA | N4 | C13 | H131 | 114.5° | 120.0° |
| HA | N4 | C13 | H132 | 125.4° | 120.0° |
| C14 | C13 | H131 | H132 | 120.2° | 119.9° |
| C13 | C14 | C15 | C18 | 179.5° | 179.8° |
| C13 | C14 | C15 | C16 | 178.6° | 180.0° |
| C13 | C14 | C15 | H15 | 1.5° | 0.0° |
| C13 | C14 | C18 | C17 | 179.0° | 179.8° |
| C13 | C14 | C18 | H18 | 1.0° | 0.1° |
| H131 | C13 | C14 | C15 | 86.4° | 30.1° |
| H131 | C13 | C14 | C18 | 94.1° | 149.7° |
| H132 | C13 | C14 | C15 | 153.5° | 150.0° |
| H132 | C13 | C14 | C18 | 26.0° | 29.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | N5 | 0.6° | 0.1° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C14 | C18 | C17 | 0.5° | 0.5° |
| C15 | C14 | C18 | H18 | 179.5° | 179.7° |
| C18 | C14 | C15 | C16 | 1.0° | 0.2° |
| C18 | C14 | C15 | H15 | 179.0° | 179.7° |
| C14 | C18 | C17 | N5 | 0.3° | 0.5° |
| C14 | C18 | C17 | H18 | 180.0° | 179.8° |
| C14 | C18 | C17 | H17 | 179.7° | 179.7° |
| C15 | C16 | N5 | H16 | 180.0° | 179.9° |
| C15 | C16 | N5 | C17 | 0.2° | 0.1° |
| H15 | C15 | C16 | N5 | 179.4° | 180.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.1° |
| C16 | N5 | C17 | C18 | 0.7° | 0.2° |
| C16 | N5 | C17 | H17 | 179.3° | 180.0° |
| H16 | C16 | N5 | C17 | 179.8° | 180.0° |
| N5 | C17 | C18 | H17 | 180.0° | 179.8° |
| N5 | C17 | C18 | H18 | 179.7° | 179.7° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
