CX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.56Å | 1.51Å | |
| N3 | PT1 | sing | 2.02Å | 2.09Å | |
| O2 | C12 | doub | 1.22Å | 1.25Å | |
| C11 | C12 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.56Å | 1.56Å | |
| C3 | N2 | sing | 1.49Å | 1.46Å | |
| C12 | N4 | sing | 1.35Å | 1.42Å | |
| C16 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| PT1 | N2 | sing | 2.20Å | 1.94Å | |
| PT1 | N1 | sing | 2.02Å | 1.97Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C2 | sing | 1.49Å | 1.46Å | |
| C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.56Å | 1.48Å | |
| C2 | C1 | sing | 1.56Å | 1.55Å | |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C8 | sing | 1.35Å | 1.42Å | |
| C9 | C8 | sing | 1.47Å | 1.49Å | |
| C9 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | O1 | doub | 1.22Å | 1.25Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.1° | 121.6° |
| C14 | C13 | C11 | 120.4° | 120.2° |
| C14 | C13 | H5 | 119.8° | 119.9° |
| C13 | C14 | H6 | 119.9° | 119.2° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H4 | 120.1° | 120.0° |
| C15 | C14 | H6 | 120.0° | 119.2° |
| C13 | C11 | C12 | 120.0° | 122.3° |
| C13 | C11 | C10 | 119.6° | 119.0° |
| C11 | C13 | H5 | 119.8° | 119.9° |
| C15 | C16 | C10 | 120.2° | 118.9° |
| C15 | C16 | C17 | 119.6° | 122.2° |
| C16 | C15 | H4 | 120.1° | 120.0° |
| C4 | N3 | PT1 | 103.6° | 91.7° |
| N3 | C4 | C3 | 113.7° | 118.6° |
| N3 | C4 | H19 | 108.4° | 107.6° |
| N3 | C4 | H20 | 108.4° | 107.6° |
| C4 | N3 | H21 | 110.9° | 111.0° |
| N3 | PT1 | N2 | 85.6° | 102.9° |
| N3 | PT1 | N1 | 163.1° | 154.0° |
| PT1 | N3 | H21 | 110.9° | 111.0° |
| O2 | C12 | C11 | 119.7° | 119.8° |
| O2 | C12 | N4 | 120.6° | 119.8° |
| C12 | C11 | C10 | 120.5° | 118.7° |
| C11 | C12 | N4 | 119.6° | 120.3° |
| C11 | C10 | C16 | 119.8° | 120.3° |
| C11 | C10 | C9 | 120.2° | 119.5° |
| C4 | C3 | N2 | 105.6° | 119.1° |
| C4 | C3 | H17 | 110.4° | 107.5° |
| C4 | C3 | H18 | 110.4° | 107.5° |
| C3 | C4 | H19 | 108.4° | 107.6° |
| C3 | C4 | H20 | 108.4° | 107.6° |
| C3 | N2 | PT1 | 117.3° | 85.3° |
| C3 | N2 | C2 | 121.7° | 126.9° |
| N2 | C3 | H17 | 110.5° | 107.5° |
| N2 | C3 | H18 | 110.4° | 107.5° |
| C12 | N4 | C7 | 119.9° | 118.8° |
| C12 | N4 | C8 | 119.7° | 122.4° |
| C10 | C16 | C17 | 120.2° | 118.9° |
| C16 | C10 | C9 | 120.0° | 120.3° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H3 | 120.2° | 120.0° |
| C5 | C6 | C7 | 114.4° | 109.5° |
| C6 | C5 | N1 | 110.1° | 109.5° |
| C5 | C6 | H9 | 108.3° | 109.5° |
| C5 | C6 | H10 | 108.2° | 109.4° |
| C6 | C5 | H11 | 109.3° | 109.5° |
| C6 | C5 | H12 | 109.3° | 109.4° |
| C6 | C7 | N4 | 107.8° | 109.5° |
| C6 | C7 | H7 | 109.9° | 109.5° |
| C6 | C7 | H8 | 109.9° | 109.5° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C7 | C6 | H10 | 108.2° | 109.4° |
| N2 | PT1 | N1 | 83.5° | 102.9° |
| PT1 | N2 | C2 | 117.0° | 85.3° |
| PT1 | N1 | C5 | 125.5° | 111.0° |
| PT1 | N1 | C1 | 112.5° | 91.8° |
| C5 | N1 | C1 | 118.9° | 111.1° |
| N1 | C5 | H11 | 109.3° | 109.5° |
| N1 | C5 | H12 | 109.3° | 109.4° |
| C10 | C9 | C8 | 120.2° | 118.7° |
| C10 | C9 | C19 | 119.7° | 119.0° |
| N2 | C2 | C1 | 107.2° | 119.1° |
| N2 | C2 | H15 | 110.1° | 107.5° |
| N2 | C2 | H16 | 110.0° | 107.4° |
| C17 | C18 | C19 | 120.5° | 121.7° |
| C17 | C18 | H2 | 119.7° | 119.2° |
| C18 | C17 | H3 | 120.2° | 120.1° |
| N1 | C1 | C2 | 109.3° | 118.6° |
| N1 | C1 | H13 | 109.5° | 107.6° |
| N1 | C1 | H14 | 109.5° | 107.6° |
| C2 | C1 | H13 | 109.5° | 107.6° |
| C2 | C1 | H14 | 109.5° | 107.6° |
| C1 | C2 | H15 | 110.0° | 107.6° |
| C1 | C2 | H16 | 110.0° | 107.5° |
| C7 | N4 | C8 | 120.4° | 118.8° |
| N4 | C7 | H7 | 109.9° | 109.4° |
| N4 | C7 | H8 | 109.9° | 109.4° |
| N4 | C8 | C9 | 119.8° | 120.4° |
| N4 | C8 | O1 | 120.6° | 119.8° |
| C8 | C9 | C19 | 120.1° | 122.3° |
| C9 | C8 | O1 | 119.6° | 119.8° |
| C9 | C19 | C18 | 120.0° | 120.2° |
| C9 | C19 | H1 | 120.0° | 119.9° |
| C18 | C19 | H1 | 120.0° | 120.0° |
| C19 | C18 | H2 | 119.8° | 119.2° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.4° | 109.4° |
| H13 | C1 | H14 | 109.5° | 107.3° |
| H15 | C2 | H16 | 109.5° | 107.2° |
| H17 | C3 | H18 | 109.5° | 107.2° |
| H19 | C4 | H20 | 109.5° | 107.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C14 | C13 | C11 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C14 | C13 | C11 | C12 | 179.7° | 179.9° |
| C14 | C13 | C11 | C10 | 0.2° | 0.1° |
| C13 | C14 | C15 | H4 | 179.3° | 179.9° |
| C15 | C14 | C13 | C11 | 0.6° | 0.1° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C10 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H5 | 179.4° | 180.0° |
| C13 | C11 | C12 | O2 | 0.1° | 0.0° |
| C13 | C11 | C12 | C10 | 179.9° | 180.0° |
| C13 | C11 | C12 | N4 | 179.9° | 179.7° |
| C13 | C11 | C10 | C16 | 0.2° | 0.0° |
| C13 | C11 | C10 | C9 | 179.8° | 180.0° |
| C11 | C13 | C14 | H6 | 179.3° | 180.0° |
| C15 | C16 | C10 | C11 | 0.1° | 0.0° |
| C15 | C16 | C10 | C17 | 179.8° | 180.0° |
| C15 | C16 | C10 | C9 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 179.9° |
| C15 | C16 | C17 | H3 | 0.1° | 0.1° |
| C16 | C15 | C14 | H6 | 179.3° | 179.9° |
| C4 | N3 | PT1 | H21 | 119.1° | 113.3° |
| N3 | C4 | C3 | H19 | 120.6° | 122.3° |
| N3 | C4 | C3 | H20 | 120.6° | 122.3° |
| N3 | C4 | C3 | N2 | 41.1° | 58.9° |
| C4 | N3 | PT1 | N2 | 18.0° | 1.7° |
| C4 | N3 | PT1 | N1 | 67.8° | 173.3° |
| N3 | C4 | C3 | H17 | 160.5° | 63.5° |
| N3 | C4 | C3 | H18 | 78.3° | 178.6° |
| N3 | C4 | H19 | H20 | 118.1° | 115.5° |
| PT1 | N3 | C4 | C3 | 37.1° | 24.2° |
| N3 | PT1 | N2 | C3 | 4.1° | 25.0° |
| N3 | PT1 | N2 | N1 | 167.1° | 177.8° |
| N3 | PT1 | N1 | C5 | 94.0° | 60.0° |
| N3 | PT1 | N2 | C2 | 162.0° | 152.7° |
| N3 | PT1 | N1 | C1 | 65.8° | 173.4° |
| PT1 | N3 | C4 | H19 | 83.5° | 146.6° |
| PT1 | N3 | C4 | H20 | 157.7° | 98.1° |
| O2 | C12 | C11 | N4 | 179.8° | 179.7° |
| O2 | C12 | C11 | C10 | 179.8° | 180.0° |
| O2 | C12 | N4 | C7 | 0.5° | 0.0° |
| O2 | C12 | N4 | C8 | 179.5° | 179.6° |
| C12 | C11 | C10 | C16 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | N4 | C7 | 179.7° | 179.7° |
| C11 | C12 | N4 | C8 | 0.2° | 0.6° |
| C12 | C11 | C13 | H5 | 0.3° | 0.0° |
| C10 | C11 | C12 | N4 | 0.0° | 0.3° |
| C11 | C10 | C16 | C9 | 180.0° | 179.9° |
| C11 | C10 | C16 | C17 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | C19 | 179.9° | 180.0° |
| C10 | C11 | C13 | H5 | 179.8° | 180.0° |
| C4 | C3 | N2 | H17 | 119.4° | 122.4° |
| C4 | C3 | N2 | H18 | 119.4° | 122.5° |
| C4 | C3 | N2 | PT1 | 24.4° | 45.0° |
| C4 | C3 | N2 | C2 | 178.7° | 125.5° |
| C4 | C3 | H17 | H18 | 121.8° | 115.3° |
| C3 | C4 | H19 | H20 | 118.1° | 115.6° |
| C3 | C4 | N3 | H21 | 82.0° | 89.1° |
| C3 | N2 | PT1 | C2 | 158.0° | 127.7° |
| C3 | N2 | PT1 | N1 | 163.0° | 152.7° |
| C3 | N2 | C2 | C1 | 179.8° | 125.6° |
| C3 | N2 | C2 | H15 | 60.5° | 3.0° |
| C3 | N2 | C2 | H16 | 60.2° | 112.1° |
| N2 | C3 | H17 | H18 | 121.8° | 115.3° |
| N2 | C3 | C4 | H19 | 79.5° | 178.7° |
| N2 | C3 | C4 | H20 | 161.7° | 63.3° |
| C12 | N4 | C7 | C6 | 70.8° | 90.0° |
| C12 | N4 | C7 | C8 | 180.0° | 179.6° |
| C12 | N4 | C8 | C9 | 0.3° | 0.6° |
| C12 | N4 | C8 | O1 | 179.9° | 179.7° |
| C12 | N4 | C7 | H7 | 169.5° | 150.1° |
| C12 | N4 | C7 | H8 | 49.0° | 30.1° |
| C10 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C10 | C9 | C8 | 180.0° | 179.9° |
| C16 | C10 | C9 | C19 | 0.1° | 0.0° |
| C10 | C16 | C17 | H3 | 179.7° | 179.9° |
| C10 | C16 | C15 | H4 | 179.7° | 179.9° |
| C17 | C16 | C10 | C9 | 0.3° | 0.1° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H2 | 179.9° | 180.0° |
| C17 | C16 | C15 | H4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H9 | 120.7° | 120.1° |
| C5 | C6 | C7 | H10 | 120.7° | 119.9° |
| C6 | C5 | N1 | PT1 | 36.8° | 165.4° |
| C6 | C5 | N1 | H11 | 120.1° | 120.1° |
| C6 | C5 | N1 | H12 | 120.1° | 120.0° |
| C6 | C5 | N1 | C1 | 164.6° | 64.8° |
| C5 | C6 | C7 | N4 | 111.9° | 180.0° |
| C5 | C6 | C7 | H7 | 7.8° | 60.0° |
| C5 | C6 | C7 | H8 | 128.3° | 60.1° |
| C5 | C6 | H9 | H10 | 117.8° | 120.0° |
| C6 | C5 | H11 | H12 | 119.7° | 119.9° |
| C7 | C6 | C5 | N1 | 54.6° | 180.0° |
| C6 | C7 | N4 | H7 | 119.8° | 120.0° |
| C6 | C7 | N4 | H8 | 119.8° | 120.0° |
| C6 | C7 | N4 | C8 | 109.2° | 89.7° |
| C6 | C7 | H7 | H8 | 120.8° | 120.0° |
| C7 | C6 | H9 | H10 | 117.8° | 120.0° |
| C7 | C6 | C5 | H11 | 174.7° | 59.9° |
| C7 | C6 | C5 | H12 | 65.5° | 60.0° |
| N2 | PT1 | N1 | C5 | 144.1° | 115.0° |
| N2 | PT1 | N1 | C1 | 15.7° | 1.6° |
| PT1 | N2 | C2 | C1 | 22.9° | 45.0° |
| PT1 | N2 | C2 | H15 | 142.5° | 77.5° |
| PT1 | N2 | C2 | H16 | 96.7° | 167.4° |
| PT1 | N2 | C3 | H17 | 143.8° | 77.5° |
| PT1 | N2 | C3 | H18 | 95.0° | 167.4° |
| N2 | PT1 | N3 | H21 | 101.1° | 115.0° |
| PT1 | N1 | C5 | C1 | 158.6° | 100.6° |
| N1 | PT1 | N2 | C2 | 5.1° | 25.1° |
| PT1 | N1 | C1 | C2 | 31.7° | 24.3° |
| PT1 | N1 | C5 | H11 | 83.3° | 74.6° |
| PT1 | N1 | C5 | H12 | 156.9° | 45.4° |
| PT1 | N1 | C1 | H13 | 151.7° | 146.6° |
| PT1 | N1 | C1 | H14 | 88.2° | 98.0° |
| N1 | PT1 | N3 | H21 | 51.2° | 60.1° |
| C5 | N1 | C1 | C2 | 129.5° | 89.1° |
| N1 | C5 | C6 | H9 | 175.3° | 59.9° |
| N1 | C5 | C6 | H10 | 66.1° | 60.1° |
| N1 | C5 | H11 | H12 | 119.7° | 120.0° |
| C5 | N1 | C1 | H13 | 9.5° | 33.3° |
| C5 | N1 | C1 | H14 | 110.5° | 148.7° |
| C10 | C9 | C8 | N4 | 0.2° | 0.3° |
| C10 | C9 | C8 | C19 | 179.9° | 180.0° |
| C10 | C9 | C8 | O1 | 179.8° | 180.0° |
| C10 | C9 | C19 | C18 | 0.1° | 0.1° |
| C10 | C9 | C19 | H1 | 179.9° | 180.0° |
| N2 | C2 | C1 | N1 | 34.0° | 59.0° |
| N2 | C2 | C1 | H15 | 119.7° | 122.5° |
| N2 | C2 | C1 | H16 | 119.6° | 122.3° |
| N2 | C2 | C1 | H13 | 154.0° | 178.6° |
| N2 | C2 | C1 | H14 | 85.9° | 63.3° |
| N2 | C2 | H15 | H16 | 121.1° | 115.2° |
| C2 | N2 | C3 | H17 | 59.4° | 3.1° |
| C2 | N2 | C3 | H18 | 61.9° | 112.0° |
| C17 | C18 | C19 | C9 | 0.0° | 0.1° |
| C17 | C18 | C19 | H2 | 180.0° | 179.9° |
| C17 | C18 | C19 | H1 | 179.9° | 180.0° |
| N1 | C1 | C2 | H13 | 120.0° | 122.3° |
| N1 | C1 | C2 | H14 | 120.0° | 122.3° |
| C1 | N1 | C5 | H11 | 75.3° | 175.1° |
| C1 | N1 | C5 | H12 | 44.5° | 55.2° |
| N1 | C1 | H13 | H14 | 120.1° | 115.6° |
| N1 | C1 | C2 | H15 | 153.7° | 63.5° |
| N1 | C1 | C2 | H16 | 85.6° | 178.6° |
| C2 | C1 | H13 | H14 | 120.1° | 115.5° |
| C1 | C2 | H15 | H16 | 121.1° | 115.4° |
| C7 | N4 | C8 | C9 | 179.6° | 179.7° |
| C7 | N4 | C8 | O1 | 0.1° | 0.0° |
| N4 | C7 | H7 | H8 | 120.7° | 120.0° |
| N4 | C7 | C6 | H9 | 127.3° | 60.0° |
| N4 | C7 | C6 | H10 | 8.7° | 60.0° |
| N4 | C8 | C9 | O1 | 179.5° | 179.7° |
| N4 | C8 | C9 | C19 | 179.7° | 179.7° |
| C8 | N4 | C7 | H7 | 10.6° | 30.3° |
| C8 | N4 | C7 | H8 | 131.0° | 150.3° |
| C8 | C9 | C19 | C18 | 179.9° | 179.9° |
| C8 | C9 | C19 | H1 | 0.2° | 0.0° |
| C19 | C9 | C8 | O1 | 0.1° | 0.0° |
| C9 | C19 | C18 | H1 | 180.0° | 180.0° |
| C9 | C19 | C18 | H2 | 179.9° | 180.0° |
| C19 | C18 | C17 | H3 | 179.9° | 179.9° |
| H1 | C19 | C18 | H2 | 0.1° | 0.1° |
| H2 | C18 | C17 | H3 | 0.1° | 0.0° |
| H4 | C15 | C14 | H6 | 0.7° | 0.0° |
| H5 | C13 | C14 | H6 | 0.7° | 0.1° |
| H7 | C7 | C6 | H9 | 112.9° | 179.9° |
| H7 | C7 | C6 | H10 | 128.5° | 60.0° |
| H8 | C7 | C6 | H9 | 7.6° | 60.0° |
| H8 | C7 | C6 | H10 | 111.0° | 180.0° |
| H9 | C6 | C5 | H11 | 64.6° | 180.0° |
| H9 | C6 | C5 | H12 | 55.2° | 60.1° |
| H10 | C6 | C5 | H11 | 54.0° | 60.0° |
| H10 | C6 | C5 | H12 | 173.8° | 180.0° |
| H13 | C1 | C2 | H15 | 86.4° | 58.8° |
| H13 | C1 | C2 | H16 | 34.4° | 56.3° |
| H14 | C1 | C2 | H15 | 33.7° | 174.2° |
| H14 | C1 | C2 | H16 | 154.4° | 59.1° |
| H17 | C3 | C4 | H19 | 39.9° | 58.8° |
| H17 | C3 | C4 | H20 | 78.9° | 174.2° |
| H18 | C3 | C4 | H19 | 161.1° | 56.2° |
| H18 | C3 | C4 | H20 | 42.3° | 59.1° |
| H19 | C4 | N3 | H21 | 157.4° | 33.3° |
| H20 | C4 | N3 | H21 | 38.7° | 148.6° |
