CXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | CL2 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C13 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | C12 | sing | 1.50Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N1 | sing | 1.39Å | 1.48Å | |
| C11 | C12 | sing | 1.37Å | 1.50Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | N1 | sing | 1.39Å | 1.44Å | |
| C17 | N2 | sing | 1.47Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | N2 | sing | 1.47Å | 1.48Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C7 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.47Å | 1.50Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | N2 | sing | 1.47Å | 1.49Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C1 | C2 | 120.4° | 120.9° |
| C14 | C1 | H1 | 119.8° | 119.5° |
| C1 | C14 | C13 | 118.5° | 120.0° |
| C1 | C14 | N1 | 121.9° | 115.9° |
| C2 | C1 | H1 | 119.8° | 119.6° |
| C1 | C2 | CL2 | 119.3° | 120.3° |
| C1 | C2 | C3 | 121.4° | 119.3° |
| CL2 | C2 | C3 | 119.3° | 120.4° |
| C2 | C3 | C4 | 117.2° | 119.9° |
| C2 | C3 | H3 | 121.4° | 120.1° |
| C4 | C3 | H3 | 121.4° | 120.0° |
| C3 | C4 | C13 | 123.8° | 121.4° |
| C3 | C4 | H4 | 118.1° | 119.3° |
| C13 | C4 | H4 | 118.1° | 119.3° |
| C4 | C13 | C5 | 117.9° | 114.3° |
| C4 | C13 | C14 | 118.7° | 118.5° |
| C13 | C5 | C6 | 116.2° | 114.5° |
| C13 | C5 | H51 | 107.3° | 108.4° |
| C5 | C13 | C14 | 123.4° | 127.2° |
| C13 | C5 | H52 | 105.7° | 108.5° |
| C6 | C5 | H51 | 107.3° | 108.5° |
| C5 | C6 | C12 | 118.6° | 112.2° |
| C5 | C6 | H61 | 106.5° | 109.0° |
| C6 | C5 | H52 | 105.7° | 108.5° |
| C5 | C6 | H62 | 104.4° | 108.9° |
| H51 | C5 | H52 | 114.9° | 108.3° |
| C12 | C6 | H61 | 106.5° | 108.9° |
| C6 | C12 | C11 | 126.3° | 120.1° |
| C6 | C12 | C7 | 117.9° | 120.1° |
| C12 | C6 | H62 | 104.4° | 109.0° |
| H61 | C6 | H62 | 116.9° | 108.8° |
| C9 | C8 | C7 | 119.7° | 120.5° |
| C9 | C8 | H8 | 120.2° | 119.8° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C7 | C8 | H8 | 120.2° | 119.7° |
| C8 | C7 | C12 | 123.6° | 119.6° |
| C8 | C7 | H7 | 118.2° | 120.3° |
| C10 | C9 | H9 | 119.5° | 120.1° |
| C9 | C10 | C11 | 121.8° | 119.1° |
| C9 | C10 | H10 | 119.1° | 120.4° |
| C11 | C10 | H10 | 119.1° | 120.5° |
| C10 | C11 | N1 | 117.4° | 121.4° |
| C10 | C11 | C12 | 118.3° | 121.1° |
| N1 | C11 | C12 | 124.3° | 117.5° |
| C11 | N1 | C14 | 119.9° | 123.3° |
| C11 | N1 | C15 | 114.5° | 118.3° |
| C11 | C12 | C7 | 115.9° | 119.8° |
| C13 | C14 | N1 | 119.5° | 124.1° |
| C14 | N1 | C15 | 119.7° | 118.4° |
| N2 | C17 | C16 | 113.2° | 109.5° |
| N2 | C17 | H171 | 108.3° | 109.4° |
| N2 | C17 | H172 | 107.4° | 109.4° |
| C17 | N2 | C18 | 110.9° | 111.0° |
| C17 | N2 | C19 | 112.1° | 111.0° |
| C16 | C17 | H171 | 108.3° | 109.5° |
| C16 | C17 | H172 | 107.4° | 109.5° |
| C17 | C16 | C15 | 112.7° | 109.5° |
| C17 | C16 | H161 | 108.4° | 109.5° |
| C17 | C16 | H162 | 107.7° | 109.4° |
| H171 | C17 | H172 | 112.4° | 109.5° |
| N2 | C18 | H181 | 109.5° | 109.4° |
| N2 | C18 | H182 | 109.5° | 109.5° |
| N2 | C18 | H183 | 109.5° | 109.5° |
| C18 | N2 | C19 | 108.7° | 111.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| C12 | C7 | H7 | 118.2° | 120.2° |
| C16 | C15 | N1 | 116.7° | 109.5° |
| C16 | C15 | H151 | 107.1° | 109.5° |
| C16 | C15 | H152 | 105.4° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.5° |
| C15 | C16 | H162 | 107.7° | 109.5° |
| N1 | C15 | H151 | 107.1° | 109.4° |
| N1 | C15 | H152 | 105.4° | 109.5° |
| H151 | C15 | H152 | 115.3° | 109.5° |
| H161 | C16 | H162 | 112.0° | 109.5° |
| N2 | C19 | H191 | 109.5° | 109.5° |
| N2 | C19 | H192 | 109.4° | 109.5° |
| N2 | C19 | H193 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C1 | C2 | H1 | 180.0° | 179.8° |
| C14 | C1 | C2 | CL2 | 180.0° | 179.9° |
| C14 | C1 | C2 | C3 | 0.0° | 0.2° |
| C1 | C14 | C13 | C4 | 0.1° | 1.5° |
| C1 | C14 | C13 | C5 | 179.8° | 177.7° |
| C1 | C14 | N1 | C11 | 118.2° | 133.9° |
| C1 | C14 | C13 | N1 | 179.9° | 178.3° |
| C1 | C14 | N1 | C15 | 90.4° | 46.1° |
| C1 | C2 | CL2 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | H3 | 180.0° | 179.4° |
| C2 | C1 | C14 | C13 | 0.0° | 1.2° |
| C2 | C1 | C14 | N1 | 180.0° | 177.2° |
| H1 | C1 | C2 | CL2 | 0.0° | 0.1° |
| H1 | C1 | C2 | C3 | 180.0° | 179.9° |
| H1 | C1 | C14 | C13 | 180.0° | 179.0° |
| H1 | C1 | C14 | N1 | 0.0° | 2.6° |
| CL2 | C2 | C3 | C4 | 180.0° | 179.4° |
| CL2 | C2 | C3 | H3 | 0.0° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C13 | 0.1° | 0.4° |
| C2 | C3 | C4 | H4 | 179.9° | 179.6° |
| C3 | C4 | C13 | H4 | 180.0° | 179.9° |
| C3 | C4 | C13 | C5 | 179.9° | 178.5° |
| C3 | C4 | C13 | C14 | 0.1° | 0.7° |
| H3 | C3 | C4 | C13 | 179.9° | 179.7° |
| H3 | C3 | C4 | H4 | 0.1° | 0.4° |
| C4 | C13 | C5 | C14 | 179.7° | 179.2° |
| C4 | C13 | C5 | C6 | 113.5° | 167.0° |
| C4 | C13 | C5 | H51 | 6.5° | 71.8° |
| C4 | C13 | C14 | N1 | 180.0° | 176.8° |
| C4 | C13 | C5 | H52 | 129.6° | 45.6° |
| H4 | C4 | C13 | C5 | 0.1° | 1.4° |
| H4 | C4 | C13 | C14 | 179.8° | 179.4° |
| C13 | C5 | C6 | H51 | 120.0° | 121.3° |
| C13 | C5 | C6 | H52 | 116.9° | 121.3° |
| C13 | C5 | H51 | H52 | 117.2° | 117.5° |
| C13 | C5 | C6 | C12 | 56.2° | 66.2° |
| C13 | C5 | C6 | H61 | 63.9° | 54.5° |
| C5 | C13 | C14 | N1 | 0.3° | 4.0° |
| C13 | C5 | C6 | H62 | 171.8° | 173.0° |
| C6 | C5 | H51 | H52 | 117.2° | 117.5° |
| C5 | C6 | C12 | H61 | 120.0° | 120.7° |
| C5 | C6 | C12 | H62 | 115.7° | 120.8° |
| C5 | C6 | H61 | H62 | 116.2° | 118.6° |
| C5 | C6 | C12 | C11 | 6.8° | 69.5° |
| C6 | C5 | C13 | C14 | 66.2° | 12.2° |
| C5 | C6 | C12 | C7 | 173.3° | 110.1° |
| H51 | C5 | C6 | C12 | 176.2° | 55.0° |
| H51 | C5 | C6 | H61 | 56.1° | 175.7° |
| H51 | C5 | C13 | C14 | 173.8° | 109.1° |
| H51 | C5 | C6 | H62 | 68.2° | 65.7° |
| C12 | C6 | H61 | H62 | 116.2° | 118.6° |
| C6 | C12 | C7 | C8 | 180.0° | 178.8° |
| C6 | C12 | C11 | C10 | 180.0° | 178.5° |
| C6 | C12 | C11 | N1 | 0.1° | 2.7° |
| C6 | C12 | C11 | C7 | 179.9° | 179.6° |
| C6 | C12 | C7 | H7 | 0.0° | 1.2° |
| C12 | C6 | C5 | H52 | 60.7° | 172.5° |
| H61 | C6 | C12 | C11 | 113.2° | 51.2° |
| H61 | C6 | C12 | C7 | 66.7° | 129.2° |
| H61 | C6 | C5 | H52 | 179.2° | 66.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.6° |
| C9 | C8 | C7 | C12 | 0.0° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.6° |
| C7 | C8 | C9 | H9 | 180.0° | 179.4° |
| C8 | C7 | C12 | C11 | 0.1° | 0.8° |
| C8 | C7 | C12 | H7 | 180.0° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.4° |
| H8 | C8 | C9 | H9 | 0.0° | 0.5° |
| H8 | C8 | C7 | C12 | 180.0° | 180.0° |
| H8 | C8 | C7 | H7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | N1 | 179.9° | 178.2° |
| C9 | C10 | C11 | C12 | 0.0° | 0.5° |
| H9 | C9 | C10 | C11 | 180.0° | 179.7° |
| H9 | C9 | C10 | H10 | 0.0° | 0.4° |
| C10 | C11 | N1 | C12 | 179.9° | 178.8° |
| C10 | C11 | N1 | C14 | 132.9° | 115.5° |
| C10 | C11 | C12 | C7 | 0.1° | 1.1° |
| C10 | C11 | N1 | C15 | 74.4° | 64.5° |
| H10 | C10 | C11 | N1 | 0.1° | 1.7° |
| H10 | C10 | C11 | C12 | 180.0° | 179.6° |
| C11 | N1 | C14 | C13 | 61.8° | 44.5° |
| C11 | N1 | C14 | C15 | 151.3° | 180.0° |
| N1 | C11 | C12 | C7 | 180.0° | 177.7° |
| C11 | N1 | C15 | C16 | 142.4° | 84.7° |
| C11 | N1 | C15 | H151 | 97.6° | 155.3° |
| C11 | N1 | C15 | H152 | 25.8° | 35.3° |
| C12 | C11 | N1 | C14 | 47.2° | 65.7° |
| C11 | C12 | C7 | H7 | 179.9° | 179.2° |
| C12 | C11 | N1 | C15 | 105.5° | 114.3° |
| C11 | C12 | C6 | H62 | 122.4° | 169.7° |
| C13 | C14 | N1 | C15 | 89.5° | 135.5° |
| C14 | C13 | C5 | H52 | 50.7° | 133.5° |
| C14 | N1 | C15 | C16 | 64.8° | 95.3° |
| C14 | N1 | C15 | H151 | 55.2° | 24.7° |
| C14 | N1 | C15 | H152 | 178.6° | 144.7° |
| N2 | C17 | C16 | H171 | 120.0° | 120.0° |
| N2 | C17 | C16 | H172 | 118.4° | 119.9° |
| N2 | C17 | H171 | H172 | 118.5° | 120.0° |
| C17 | N2 | C18 | C19 | 123.7° | 123.9° |
| C17 | N2 | C18 | H181 | 34.0° | 60.0° |
| C17 | N2 | C18 | H182 | 154.0° | 180.0° |
| C17 | N2 | C18 | H183 | 86.0° | 60.0° |
| N2 | C17 | C16 | C15 | 87.1° | 180.0° |
| N2 | C17 | C16 | H161 | 152.9° | 60.0° |
| N2 | C17 | C16 | H162 | 31.5° | 60.0° |
| C17 | N2 | C19 | H191 | 151.7° | 60.1° |
| C17 | N2 | C19 | H192 | 88.3° | 180.0° |
| C17 | N2 | C19 | H193 | 31.7° | 59.9° |
| C16 | C17 | H171 | H172 | 118.5° | 120.0° |
| C16 | C17 | N2 | C18 | 102.4° | 66.1° |
| C17 | C16 | C15 | H161 | 120.0° | 120.0° |
| C17 | C16 | C15 | H162 | 118.6° | 120.0° |
| C17 | C16 | C15 | N1 | 91.6° | 175.7° |
| C17 | C16 | C15 | H151 | 148.4° | 64.3° |
| C17 | C16 | C15 | H152 | 25.0° | 55.7° |
| C17 | C16 | H161 | H162 | 118.7° | 119.9° |
| C16 | C17 | N2 | C19 | 135.9° | 170.0° |
| H171 | C17 | N2 | C18 | 17.6° | 54.0° |
| H171 | C17 | C16 | C15 | 32.9° | 60.0° |
| H171 | C17 | C16 | H161 | 87.1° | 60.0° |
| H171 | C17 | C16 | H162 | 151.5° | 179.9° |
| H171 | C17 | N2 | C19 | 104.1° | 70.0° |
| H172 | C17 | N2 | C18 | 139.2° | 174.0° |
| H172 | C17 | C16 | C15 | 154.5° | 60.0° |
| H172 | C17 | C16 | H161 | 34.5° | 179.9° |
| H172 | C17 | C16 | H162 | 86.9° | 60.0° |
| H172 | C17 | N2 | C19 | 17.5° | 50.1° |
| N2 | C18 | H181 | H182 | 120.0° | 120.0° |
| N2 | C18 | H181 | H183 | 120.0° | 120.0° |
| N2 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | N2 | C19 | H191 | 28.9° | 176.0° |
| C18 | N2 | C19 | H192 | 148.8° | 56.1° |
| C18 | N2 | C19 | H193 | 91.2° | 64.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H181 | C18 | N2 | C19 | 157.6° | 63.9° |
| H182 | C18 | N2 | C19 | 82.4° | 56.1° |
| H183 | C18 | N2 | C19 | 37.7° | 176.1° |
| C7 | C12 | C6 | H62 | 57.6° | 10.7° |
| C16 | C15 | N1 | H151 | 120.0° | 120.0° |
| C16 | C15 | N1 | H152 | 116.6° | 120.0° |
| C16 | C15 | H151 | H152 | 117.0° | 120.0° |
| C15 | C16 | H161 | H162 | 118.7° | 120.1° |
| N1 | C15 | H151 | H152 | 117.0° | 120.0° |
| N1 | C15 | C16 | H161 | 28.4° | 55.7° |
| N1 | C15 | C16 | H162 | 149.8° | 64.3° |
| H151 | C15 | C16 | H161 | 91.6° | 175.7° |
| H151 | C15 | C16 | H162 | 29.8° | 55.6° |
| H152 | C15 | C16 | H161 | 145.0° | 64.3° |
| H152 | C15 | C16 | H162 | 93.6° | 175.7° |
| N2 | C19 | H191 | H192 | 120.0° | 120.0° |
| N2 | C19 | H191 | H193 | 120.0° | 120.1° |
| N2 | C19 | H192 | H193 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H52 | C5 | C6 | H62 | 54.9° | 51.7° |
