YQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.45Å | |
| C1 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.35Å | Aromatic |
| C2 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N16 | doub | 1.33Å | 1.45Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.42Å | |
| N4 | C7 | sing | 1.40Å | 1.44Å | |
| N4 | C5 | sing | 1.38Å | 1.44Å | |
| C5 | C6 | doub | 1.34Å | 1.35Å | |
| C5 | C25 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | CL23 | sing | 1.74Å | 1.75Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.39Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.37Å | |
| O20 | C24 | sing | 1.43Å | 1.42Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C19 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C8 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.9° | 118.0° |
| C2 | C1 | C17 | 118.2° | 119.2° |
| C1 | C2 | C3 | 122.0° | 120.1° |
| C1 | C2 | C13 | 120.3° | 120.6° |
| C6 | C1 | C17 | 124.9° | 122.8° |
| C1 | C6 | C5 | 122.0° | 118.9° |
| C1 | C6 | H26 | 119.0° | 120.5° |
| C1 | C17 | C18 | 121.3° | 119.9° |
| C1 | C17 | O20 | 118.5° | 120.1° |
| C3 | C2 | C13 | 117.5° | 119.3° |
| C2 | C3 | N16 | 122.3° | 118.0° |
| C2 | C3 | N4 | 119.6° | 119.3° |
| C2 | C13 | N14 | 122.2° | 117.9° |
| C2 | C13 | C19 | 118.9° | 119.0° |
| N16 | C3 | N4 | 117.9° | 122.7° |
| C3 | N16 | C15 | 113.3° | 121.0° |
| C3 | N4 | C7 | 119.1° | 119.2° |
| C3 | N4 | C5 | 120.5° | 121.6° |
| C7 | N4 | C5 | 120.0° | 119.2° |
| N4 | C7 | C8 | 119.7° | 120.1° |
| N4 | C7 | C12 | 120.6° | 120.1° |
| N4 | C5 | C6 | 118.9° | 122.2° |
| N4 | C5 | C25 | 119.1° | 118.9° |
| C6 | C5 | C25 | 121.9° | 118.9° |
| C5 | C6 | H26 | 119.0° | 120.6° |
| C5 | C25 | H41 | 109.5° | 109.5° |
| C5 | C25 | H39 | 109.5° | 109.5° |
| C5 | C25 | H40 | 109.5° | 109.5° |
| C8 | C7 | C12 | 119.5° | 119.9° |
| C7 | C8 | C11 | 120.4° | 120.0° |
| C7 | C8 | H27 | 119.8° | 120.0° |
| C7 | C12 | C10 | 120.2° | 119.9° |
| C7 | C12 | H30 | 119.9° | 120.0° |
| C8 | C11 | C9 | 119.3° | 120.0° |
| C8 | C11 | H29 | 120.4° | 120.0° |
| C11 | C8 | H27 | 119.8° | 120.0° |
| C10 | C9 | C11 | 121.4° | 120.2° |
| C10 | C9 | CL23 | 119.3° | 120.0° |
| C9 | C10 | C12 | 119.2° | 120.1° |
| C9 | C10 | H28 | 120.4° | 120.0° |
| C11 | C9 | CL23 | 119.2° | 119.9° |
| C9 | C11 | H29 | 120.4° | 120.0° |
| C12 | C10 | H28 | 120.4° | 120.0° |
| C10 | C12 | H30 | 119.9° | 120.0° |
| N14 | C13 | C19 | 118.8° | 123.1° |
| C13 | N14 | C15 | 115.3° | 120.3° |
| C13 | C19 | C18 | 120.5° | 120.0° |
| C13 | C19 | H32 | 119.7° | 120.0° |
| N14 | C15 | N16 | 129.1° | 123.5° |
| N14 | C15 | H31 | 115.5° | 118.2° |
| N16 | C15 | H31 | 115.5° | 118.3° |
| C18 | C17 | O20 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.5° | 121.4° |
| C17 | C18 | O21 | 114.2° | 119.3° |
| C17 | O20 | C24 | 117.3° | 117.0° |
| C19 | C18 | O21 | 125.3° | 119.3° |
| C18 | C19 | H32 | 119.7° | 120.0° |
| C18 | O21 | C22 | 118.2° | 116.9° |
| O20 | C24 | H37 | 109.5° | 109.4° |
| O20 | C24 | H38 | 109.5° | 109.5° |
| O20 | C24 | H36 | 109.4° | 109.5° |
| O21 | C22 | H34 | 109.5° | 109.5° |
| O21 | C22 | H33 | 109.4° | 109.5° |
| O21 | C22 | H35 | 109.4° | 109.4° |
| H34 | C22 | H33 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| H33 | C22 | H35 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.4° |
| H37 | C24 | H36 | 109.5° | 109.5° |
| H38 | C24 | H36 | 109.4° | 109.5° |
| H41 | C25 | H39 | 109.5° | 109.4° |
| H41 | C25 | H40 | 109.4° | 109.4° |
| H39 | C25 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C17 | 175.9° | 179.9° |
| C1 | C2 | C3 | C13 | 175.7° | 179.8° |
| C1 | C2 | C3 | N16 | 179.3° | 179.9° |
| C1 | C2 | C3 | N4 | 3.5° | 0.1° |
| C2 | C1 | C6 | C5 | 4.1° | 0.0° |
| C1 | C2 | C13 | N14 | 178.7° | 180.0° |
| C1 | C2 | C13 | C19 | 3.7° | 0.4° |
| C2 | C1 | C17 | C18 | 4.6° | 0.2° |
| C2 | C1 | C17 | O20 | 175.3° | 179.9° |
| C2 | C1 | C6 | H26 | 175.9° | 179.9° |
| C6 | C1 | C2 | C3 | 4.6° | 0.1° |
| C6 | C1 | C2 | C13 | 179.9° | 180.0° |
| C1 | C6 | C5 | N4 | 2.5° | 0.0° |
| C1 | C6 | C5 | H26 | 180.0° | 180.0° |
| C1 | C6 | C5 | C25 | 179.0° | 180.0° |
| C6 | C1 | C17 | C18 | 179.5° | 179.7° |
| C6 | C1 | C17 | O20 | 8.8° | 0.0° |
| C17 | C1 | C2 | C3 | 179.2° | 180.0° |
| C17 | C1 | C2 | C13 | 3.7° | 0.2° |
| C17 | C1 | C6 | C5 | 180.0° | 179.9° |
| C1 | C17 | C18 | O20 | 170.6° | 179.6° |
| C1 | C17 | C18 | C19 | 5.7° | 0.4° |
| C1 | C17 | C18 | O21 | 176.8° | 180.0° |
| C1 | C17 | O20 | C24 | 96.7° | 90.3° |
| C17 | C1 | C6 | H26 | 0.0° | 0.0° |
| C2 | C3 | N16 | N4 | 175.9° | 180.0° |
| C2 | C3 | N4 | C7 | 173.7° | 180.0° |
| C2 | C3 | N4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C13 | N14 | 2.9° | 0.1° |
| C3 | C2 | C13 | C19 | 179.4° | 179.8° |
| C2 | C3 | N16 | C15 | 5.6° | 0.3° |
| C13 | C2 | C3 | N16 | 5.0° | 0.1° |
| C13 | C2 | C3 | N4 | 179.1° | 179.9° |
| C2 | C13 | N14 | C19 | 177.6° | 179.7° |
| C2 | C13 | N14 | C15 | 1.6° | 0.3° |
| C2 | C13 | C19 | C18 | 4.6° | 0.2° |
| C2 | C13 | C19 | H32 | 175.4° | 179.7° |
| N16 | C3 | N4 | C7 | 10.3° | 0.0° |
| N16 | C3 | N4 | C5 | 177.7° | 180.0° |
| C3 | N16 | C15 | N14 | 4.5° | 0.5° |
| C3 | N16 | C15 | H31 | 175.5° | 180.0° |
| C3 | N4 | C7 | C5 | 172.1° | 180.0° |
| C3 | N4 | C5 | C6 | 1.2° | 0.0° |
| C3 | N4 | C5 | C25 | 179.7° | 180.0° |
| C3 | N4 | C7 | C8 | 96.0° | 92.2° |
| C3 | N4 | C7 | C12 | 87.5° | 87.4° |
| N4 | C3 | N16 | C15 | 178.5° | 179.8° |
| C7 | N4 | C5 | C6 | 173.2° | 180.0° |
| C7 | N4 | C5 | C25 | 8.3° | 0.0° |
| N4 | C7 | C8 | C12 | 176.5° | 179.5° |
| N4 | C7 | C8 | C11 | 175.4° | 180.0° |
| N4 | C7 | C12 | C10 | 177.7° | 180.0° |
| N4 | C7 | C8 | H27 | 4.6° | 0.1° |
| N4 | C7 | C12 | H30 | 2.3° | 0.1° |
| N4 | C5 | C6 | C25 | 178.5° | 179.9° |
| C5 | N4 | C7 | C8 | 76.1° | 87.8° |
| C5 | N4 | C7 | C12 | 100.4° | 92.7° |
| N4 | C5 | C25 | H41 | 180.0° | 84.8° |
| N4 | C5 | C25 | H39 | 60.0° | 155.2° |
| N4 | C5 | C25 | H40 | 60.0° | 35.1° |
| N4 | C5 | C6 | H26 | 177.5° | 180.0° |
| C6 | C5 | C25 | H41 | 1.6° | 95.2° |
| C6 | C5 | C25 | H39 | 118.4° | 24.8° |
| C6 | C5 | C25 | H40 | 121.5° | 144.9° |
| C5 | C25 | H41 | H39 | 120.0° | 120.1° |
| C5 | C25 | H41 | H40 | 120.0° | 120.0° |
| C5 | C25 | H39 | H40 | 120.0° | 120.1° |
| C25 | C5 | C6 | H26 | 0.9° | 0.0° |
| C7 | C8 | C11 | H27 | 180.0° | 180.0° |
| C7 | C8 | C11 | C9 | 1.1° | 0.3° |
| C8 | C7 | C12 | C10 | 1.3° | 0.5° |
| C7 | C8 | C11 | H29 | 178.9° | 179.8° |
| C8 | C7 | C12 | H30 | 178.7° | 179.4° |
| C12 | C7 | C8 | C11 | 1.0° | 0.5° |
| C7 | C12 | C10 | C9 | 3.5° | 0.2° |
| C7 | C12 | C10 | H30 | 180.0° | 179.9° |
| C7 | C12 | C10 | H28 | 176.6° | 180.0° |
| C12 | C7 | C8 | H27 | 179.0° | 179.5° |
| C8 | C11 | C9 | C10 | 1.2° | 0.1° |
| C8 | C11 | C9 | H29 | 180.0° | 179.9° |
| C8 | C11 | C9 | CL23 | 178.5° | 180.0° |
| C10 | C9 | C11 | CL23 | 177.4° | 180.0° |
| C9 | C10 | C12 | H28 | 180.0° | 179.7° |
| C10 | C9 | C11 | H29 | 178.9° | 180.0° |
| C9 | C10 | C12 | H30 | 176.6° | 179.7° |
| C11 | C9 | C10 | C12 | 3.4° | 0.0° |
| C11 | C9 | C10 | H28 | 176.6° | 179.7° |
| C9 | C11 | C8 | H27 | 178.9° | 179.7° |
| CL23 | C9 | C10 | C12 | 179.2° | 180.0° |
| CL23 | C9 | C10 | H28 | 0.8° | 0.3° |
| CL23 | C9 | C11 | H29 | 1.5° | 0.1° |
| C13 | N14 | C15 | N16 | 2.6° | 0.5° |
| N14 | C13 | C19 | C18 | 177.6° | 179.9° |
| C13 | N14 | C15 | H31 | 177.4° | 180.0° |
| N14 | C13 | C19 | H32 | 2.4° | 0.1° |
| C19 | C13 | N14 | C15 | 179.2° | 180.0° |
| C13 | C19 | C18 | C17 | 5.6° | 0.1° |
| C13 | C19 | C18 | H32 | 180.0° | 179.9° |
| C13 | C19 | C18 | O21 | 177.2° | 179.8° |
| N14 | C15 | N16 | H31 | 180.0° | 179.5° |
| C17 | C18 | C19 | O21 | 177.2° | 179.7° |
| C18 | C17 | O20 | C24 | 92.4° | 90.1° |
| C17 | C18 | O21 | C22 | 178.3° | 180.0° |
| C17 | C18 | C19 | H32 | 174.4° | 179.9° |
| O20 | C17 | C18 | C19 | 176.3° | 180.0° |
| O20 | C17 | C18 | O21 | 6.2° | 0.3° |
| C17 | O20 | C24 | H37 | 180.0° | 60.0° |
| C17 | O20 | C24 | H38 | 60.0° | 59.9° |
| C17 | O20 | C24 | H36 | 60.0° | 180.0° |
| C19 | C18 | O21 | C22 | 1.0° | 0.3° |
| O21 | C18 | C19 | H32 | 2.8° | 0.2° |
| C18 | O21 | C22 | H34 | 180.0° | 60.0° |
| C18 | O21 | C22 | H33 | 60.0° | 60.0° |
| C18 | O21 | C22 | H35 | 60.0° | 180.0° |
| O20 | C24 | H37 | H38 | 120.0° | 120.0° |
| O20 | C24 | H37 | H36 | 120.0° | 120.0° |
| O20 | C24 | H38 | H36 | 120.0° | 120.1° |
| O21 | C22 | H34 | H33 | 120.0° | 120.0° |
| O21 | C22 | H34 | H35 | 120.0° | 120.0° |
| O21 | C22 | H33 | H35 | 119.9° | 119.9° |
| H28 | C10 | C12 | H30 | 3.4° | 0.1° |
| H29 | C11 | C8 | H27 | 1.1° | 0.3° |
| H34 | C22 | H33 | H35 | 120.0° | 120.0° |
| H37 | C24 | H38 | H36 | 120.0° | 120.0° |
| H41 | C25 | H39 | H40 | 120.0° | 119.9° |
