YQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | CL5 | sing | 1.74Å | 1.73Å | |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.47Å | |
| N14 | C22 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.49Å | |
| C23 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C24 | O26 | sing | 1.35Å | 1.30Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å | |
| C18 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C7 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| O26 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | C8 | 121.2° | 119.8° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.4° |
| C2 | C1 | H29 | 109.4° | 109.4° |
| C3 | C2 | C8 | 118.0° | 120.3° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H31 | 119.7° | 120.0° |
| C2 | C8 | C7 | 121.4° | 120.1° |
| C2 | C8 | H33 | 119.3° | 120.0° |
| C3 | C4 | CL5 | 118.1° | 120.1° |
| C3 | C4 | C6 | 121.9° | 119.8° |
| C4 | C3 | H31 | 119.7° | 119.9° |
| CL5 | C4 | C6 | 119.9° | 120.1° |
| C4 | C6 | C7 | 117.2° | 119.8° |
| C4 | C6 | C9 | 124.5° | 120.1° |
| C7 | C6 | C9 | 118.2° | 120.1° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | H32 | 119.6° | 120.1° |
| C6 | C9 | C10 | 120.6° | 119.8° |
| C6 | C9 | C27 | 120.8° | 119.8° |
| C8 | C7 | H32 | 119.6° | 120.0° |
| C7 | C8 | H33 | 119.3° | 119.9° |
| C10 | C9 | C27 | 118.5° | 120.4° |
| C9 | C10 | C11 | 121.1° | 120.1° |
| C9 | C10 | H34 | 119.5° | 120.0° |
| C9 | C27 | C23 | 121.4° | 120.2° |
| C9 | C27 | H43 | 119.3° | 119.9° |
| C10 | C11 | N12 | 129.9° | 133.4° |
| C10 | C11 | C22 | 120.2° | 119.7° |
| C11 | C10 | H34 | 119.4° | 120.0° |
| N12 | C11 | C22 | 109.9° | 106.9° |
| C11 | N12 | C13 | 104.3° | 109.5° |
| C11 | C22 | N14 | 105.7° | 106.2° |
| C11 | C22 | C23 | 119.1° | 120.0° |
| N12 | C13 | N14 | 114.4° | 110.1° |
| N12 | C13 | H35 | 122.8° | 125.0° |
| C13 | N14 | C15 | 125.7° | 126.3° |
| C13 | N14 | C22 | 105.6° | 107.3° |
| N14 | C13 | H35 | 122.8° | 124.9° |
| C15 | N14 | C22 | 128.3° | 126.3° |
| N14 | C15 | C16 | 117.6° | 109.5° |
| N14 | C15 | H37 | 107.4° | 109.5° |
| N14 | C15 | H36 | 107.4° | 109.5° |
| N14 | C22 | C23 | 135.2° | 133.8° |
| C15 | C16 | C17 | 122.4° | 120.8° |
| C15 | C16 | C21 | 119.8° | 120.8° |
| C16 | C15 | H37 | 107.4° | 109.5° |
| C16 | C15 | H36 | 107.4° | 109.5° |
| C17 | C16 | C21 | 117.8° | 118.4° |
| C16 | C17 | C18 | 119.1° | 119.1° |
| C16 | C17 | H38 | 120.4° | 120.4° |
| C16 | C21 | C20 | 119.3° | 119.1° |
| C16 | C21 | H41 | 120.4° | 120.5° |
| C17 | C18 | N19 | 123.7° | 120.8° |
| C18 | C17 | H38 | 120.4° | 120.5° |
| C17 | C18 | H39 | 118.2° | 119.6° |
| C18 | N19 | C20 | 116.6° | 121.7° |
| N19 | C18 | H39 | 118.2° | 119.7° |
| N19 | C20 | C21 | 123.6° | 120.8° |
| N19 | C20 | H40 | 118.2° | 119.6° |
| C21 | C20 | H40 | 118.2° | 119.6° |
| C20 | C21 | H41 | 120.4° | 120.4° |
| C22 | C23 | C24 | 125.9° | 120.2° |
| C22 | C23 | C27 | 119.6° | 119.6° |
| C24 | C23 | C27 | 114.5° | 120.2° |
| C23 | C24 | O25 | 121.8° | 120.0° |
| C23 | C24 | O26 | 114.7° | 120.0° |
| C23 | C27 | H43 | 119.3° | 119.9° |
| O25 | C24 | O26 | 123.5° | 120.0° |
| C24 | O26 | H42 | 109.5° | 117.0° |
| H37 | C15 | H36 | 109.4° | 109.5° |
| H30 | C1 | H28 | 109.5° | 109.5° |
| H30 | C1 | H29 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C8 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C8 | C7 | 179.9° | 179.7° |
| C2 | C1 | H30 | H28 | 120.0° | 120.0° |
| C2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C2 | C1 | H28 | H29 | 120.0° | 120.0° |
| C1 | C2 | C3 | H31 | 0.3° | 0.0° |
| C1 | C2 | C8 | H33 | 0.1° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 0.4° | 0.0° |
| C3 | C2 | C8 | C7 | 0.7° | 0.5° |
| C3 | C2 | C1 | H30 | 90.3° | 90.0° |
| C3 | C2 | C1 | H28 | 149.7° | 150.0° |
| C3 | C2 | C1 | H29 | 29.7° | 30.0° |
| C3 | C2 | C8 | H33 | 179.3° | 179.7° |
| C8 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C8 | C7 | C6 | 1.3° | 0.5° |
| C2 | C8 | C7 | H33 | 180.0° | 179.7° |
| C8 | C2 | C1 | H30 | 90.3° | 90.3° |
| C8 | C2 | C1 | H28 | 29.7° | 29.7° |
| C8 | C2 | C1 | H29 | 149.7° | 149.7° |
| C8 | C2 | C3 | H31 | 179.7° | 179.7° |
| C2 | C8 | C7 | H32 | 178.7° | 179.7° |
| C3 | C4 | CL5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C6 | C7 | 0.9° | 0.0° |
| C3 | C4 | C6 | C9 | 179.1° | 180.0° |
| CL5 | C4 | C6 | C7 | 179.4° | 180.0° |
| CL5 | C4 | C6 | C9 | 1.1° | 0.0° |
| CL5 | C4 | C3 | H31 | 0.1° | 0.0° |
| C4 | C6 | C7 | C9 | 178.4° | 180.0° |
| C4 | C6 | C7 | C8 | 1.4° | 0.3° |
| C4 | C6 | C9 | C10 | 76.1° | 50.0° |
| C4 | C6 | C9 | C27 | 105.7° | 130.6° |
| C6 | C4 | C3 | H31 | 179.6° | 180.0° |
| C4 | C6 | C7 | H32 | 178.7° | 180.0° |
| C6 | C7 | C8 | H32 | 180.0° | 179.8° |
| C7 | C6 | C9 | C10 | 102.1° | 130.0° |
| C7 | C6 | C9 | C27 | 76.1° | 49.4° |
| C6 | C7 | C8 | H33 | 178.7° | 179.7° |
| C9 | C6 | C7 | C8 | 179.7° | 179.7° |
| C6 | C9 | C10 | C27 | 178.2° | 179.3° |
| C6 | C9 | C10 | C11 | 178.7° | 180.0° |
| C6 | C9 | C27 | C23 | 178.2° | 180.0° |
| C6 | C9 | C10 | H34 | 1.3° | 0.3° |
| C6 | C9 | C27 | H43 | 1.7° | 0.3° |
| C9 | C6 | C7 | H32 | 0.3° | 0.0° |
| C9 | C10 | C11 | H34 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 179.6° | 179.7° |
| C9 | C10 | C11 | C22 | 0.6° | 0.3° |
| C10 | C9 | C27 | C23 | 0.0° | 0.6° |
| C10 | C9 | C27 | H43 | 180.0° | 179.6° |
| C27 | C9 | C10 | C11 | 0.5° | 0.7° |
| C9 | C27 | C23 | C22 | 0.3° | 0.3° |
| C9 | C27 | C23 | C24 | 179.8° | 179.6° |
| C9 | C27 | C23 | H43 | 180.0° | 179.7° |
| C27 | C9 | C10 | H34 | 179.6° | 179.7° |
| C10 | C11 | N12 | C22 | 179.1° | 180.0° |
| C10 | C11 | N12 | C13 | 179.6° | 180.0° |
| C10 | C11 | C22 | N14 | 179.0° | 180.0° |
| C10 | C11 | C22 | C23 | 0.3° | 0.0° |
| C11 | N12 | C13 | N14 | 1.1° | 0.0° |
| N12 | C11 | C22 | N14 | 1.8° | 0.0° |
| N12 | C11 | C22 | C23 | 179.5° | 180.0° |
| N12 | C11 | C10 | H34 | 0.4° | 0.0° |
| C11 | N12 | C13 | H35 | 178.9° | 180.0° |
| C22 | C11 | N12 | C13 | 0.5° | 0.0° |
| C11 | C22 | N14 | C13 | 2.3° | 0.0° |
| C11 | C22 | N14 | C15 | 175.4° | 179.9° |
| C11 | C22 | N14 | C23 | 178.4° | 180.0° |
| C11 | C22 | C23 | C24 | 179.6° | 179.9° |
| C11 | C22 | C23 | C27 | 0.2° | 0.0° |
| C22 | C11 | C10 | H34 | 179.4° | 180.0° |
| N12 | C13 | N14 | H35 | 180.0° | 180.0° |
| N12 | C13 | N14 | C15 | 175.6° | 179.9° |
| N12 | C13 | N14 | C22 | 2.3° | 0.0° |
| C13 | N14 | C15 | C22 | 171.8° | 179.9° |
| C13 | N14 | C15 | C16 | 86.6° | 2.6° |
| C13 | N14 | C22 | C23 | 179.3° | 180.0° |
| C13 | N14 | C15 | H37 | 152.3° | 122.6° |
| C13 | N14 | C15 | H36 | 34.6° | 117.4° |
| N14 | C15 | C16 | H37 | 121.2° | 120.0° |
| N14 | C15 | C16 | H36 | 121.2° | 120.1° |
| N14 | C15 | C16 | C17 | 16.1° | 85.2° |
| N14 | C15 | C16 | C21 | 165.2° | 95.0° |
| C15 | N14 | C22 | C23 | 6.2° | 0.1° |
| C15 | N14 | C13 | H35 | 4.4° | 0.1° |
| N14 | C15 | H37 | H36 | 116.3° | 120.0° |
| C22 | N14 | C15 | C16 | 101.6° | 177.5° |
| N14 | C22 | C23 | C24 | 1.4° | 0.1° |
| N14 | C22 | C23 | C27 | 178.1° | 180.0° |
| C22 | N14 | C13 | H35 | 177.7° | 180.0° |
| C22 | N14 | C15 | H37 | 19.6° | 57.5° |
| C22 | N14 | C15 | H36 | 137.2° | 62.5° |
| C15 | C16 | C17 | C21 | 178.7° | 179.8° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | C21 | C20 | 179.8° | 180.0° |
| C16 | C15 | H37 | H36 | 116.3° | 120.0° |
| C15 | C16 | C17 | H38 | 0.3° | 0.0° |
| C15 | C16 | C21 | H41 | 0.2° | 0.1° |
| C16 | C17 | C18 | H38 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 0.1° | 0.1° |
| C17 | C16 | C21 | C20 | 1.0° | 0.2° |
| C17 | C16 | C15 | H37 | 137.3° | 154.8° |
| C17 | C16 | C15 | H36 | 105.1° | 34.9° |
| C16 | C17 | C18 | H39 | 179.9° | 180.0° |
| C17 | C16 | C21 | H41 | 179.0° | 179.7° |
| C21 | C16 | C17 | C18 | 1.0° | 0.2° |
| C16 | C21 | C20 | N19 | 0.2° | 0.1° |
| C16 | C21 | C20 | H41 | 180.0° | 179.9° |
| C21 | C16 | C15 | H37 | 44.0° | 25.0° |
| C21 | C16 | C15 | H36 | 73.6° | 144.9° |
| C21 | C16 | C17 | H38 | 179.0° | 179.8° |
| C16 | C21 | C20 | H40 | 179.8° | 180.0° |
| C17 | C18 | N19 | H39 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 0.7° | 0.3° |
| C18 | N19 | C20 | C21 | 0.6° | 0.4° |
| N19 | C18 | C17 | H38 | 179.9° | 179.9° |
| C18 | N19 | C20 | H40 | 179.4° | 179.7° |
| N19 | C20 | C21 | H40 | 180.0° | 180.0° |
| C20 | N19 | C18 | H39 | 179.3° | 179.7° |
| N19 | C20 | C21 | H41 | 179.8° | 180.0° |
| C22 | C23 | C24 | C27 | 179.5° | 179.9° |
| C22 | C23 | C24 | O25 | 131.6° | 6.2° |
| C22 | C23 | C24 | O26 | 49.6° | 173.8° |
| C22 | C23 | C27 | H43 | 179.7° | 180.0° |
| C23 | C24 | O25 | O26 | 178.7° | 180.0° |
| C24 | C23 | C27 | H43 | 0.2° | 0.1° |
| C23 | C24 | O26 | H42 | 178.8° | 179.9° |
| C27 | C23 | C24 | O25 | 47.9° | 173.7° |
| C27 | C23 | C24 | O26 | 130.9° | 6.3° |
| O25 | C24 | O26 | H42 | 0.0° | 0.1° |
| H38 | C17 | C18 | H39 | 0.1° | 0.1° |
| H40 | C20 | C21 | H41 | 0.2° | 0.0° |
| H30 | C1 | H28 | H29 | 120.0° | 120.0° |
| H32 | C7 | C8 | H33 | 1.3° | 0.0° |
