UY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | S12 | doub | 1.42Å | 1.43Å | |
| S12 | O18 | doub | 1.42Å | 1.44Å | |
| S12 | C17 | sing | 1.81Å | 1.75Å | |
| S12 | C6 | sing | 1.76Å | 1.76Å | |
| S8 | C6 | sing | 1.75Å | 1.72Å | Aromatic |
| S8 | C4 | sing | 1.75Å | 1.73Å | Aromatic |
| F24 | C21 | sing | 1.35Å | 1.36Å | |
| C6 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.48Å | |
| C4 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C9 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C5 | sing | 1.52Å | 1.51Å | |
| O10 | C5 | sing | 1.43Å | 1.42Å | |
| C13 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.36Å | |
| C1 | C3 | sing | 1.52Å | 1.50Å | |
| C5 | C11 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C11 | C7 | sing | 1.53Å | 1.51Å | |
| C11 | F15 | sing | 1.40Å | 1.37Å | |
| C11 | F16 | sing | 1.40Å | 1.37Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| O10 | H30 | sing | 0.97Å | 0.95Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | S12 | O18 | 118.0° | 121.0° |
| O19 | S12 | C17 | 108.3° | 110.6° |
| O19 | S12 | C6 | 107.5° | 104.3° |
| O18 | S12 | C17 | 108.8° | 110.5° |
| O18 | S12 | C6 | 109.3° | 104.2° |
| C17 | S12 | C6 | 104.0° | 104.5° |
| S12 | C17 | H34 | 109.5° | 109.5° |
| S12 | C17 | H33 | 109.5° | 109.5° |
| S12 | C17 | H35 | 109.5° | 109.5° |
| S12 | C6 | S8 | 118.8° | 124.8° |
| S12 | C6 | C2 | 129.9° | 124.7° |
| C6 | S8 | C4 | 92.8° | 91.0° |
| S8 | C6 | C2 | 111.3° | 110.5° |
| S8 | C4 | C9 | 118.8° | 124.9° |
| S8 | C4 | C1 | 110.5° | 110.2° |
| F24 | C21 | C14 | 118.2° | 120.0° |
| F24 | C21 | C22 | 118.1° | 119.9° |
| C6 | C2 | C1 | 112.4° | 114.3° |
| C6 | C2 | C5 | 125.0° | 122.7° |
| C21 | C14 | C9 | 118.5° | 119.9° |
| C14 | C21 | C22 | 123.7° | 120.1° |
| C21 | C14 | H32 | 120.7° | 120.0° |
| C14 | C9 | C4 | 119.7° | 120.1° |
| C14 | C9 | C13 | 119.8° | 119.7° |
| C9 | C14 | H32 | 120.7° | 120.1° |
| C21 | C22 | C20 | 115.9° | 120.3° |
| C21 | C22 | H36 | 122.0° | 119.9° |
| C9 | C4 | C1 | 130.5° | 124.9° |
| C4 | C9 | C13 | 120.5° | 120.1° |
| C4 | C1 | C2 | 113.0° | 114.1° |
| C4 | C1 | C3 | 124.9° | 122.8° |
| C9 | C13 | C20 | 118.3° | 119.9° |
| C9 | C13 | H31 | 120.9° | 120.1° |
| C22 | C20 | C13 | 123.8° | 120.1° |
| C22 | C20 | F23 | 117.7° | 120.0° |
| C20 | C22 | H36 | 122.1° | 119.8° |
| C1 | C2 | C5 | 122.5° | 123.0° |
| C2 | C1 | C3 | 122.0° | 123.1° |
| C2 | C5 | O10 | 108.5° | 109.6° |
| C2 | C5 | C11 | 111.4° | 108.6° |
| C2 | C5 | H27 | 108.3° | 109.6° |
| O10 | C5 | C11 | 111.2° | 109.7° |
| O10 | C5 | H27 | 109.4° | 109.7° |
| C5 | O10 | H30 | 109.5° | 114.0° |
| C13 | C20 | F23 | 118.3° | 119.9° |
| C20 | C13 | H31 | 120.8° | 120.1° |
| C1 | C3 | C7 | 110.8° | 108.6° |
| C1 | C3 | H25 | 109.1° | 109.6° |
| C1 | C3 | H26 | 109.2° | 109.6° |
| C5 | C11 | C7 | 115.1° | 109.3° |
| C5 | C11 | F15 | 108.3° | 109.5° |
| C5 | C11 | F16 | 109.6° | 109.5° |
| C11 | C5 | H27 | 108.1° | 109.7° |
| C3 | C7 | C11 | 111.4° | 109.2° |
| C7 | C3 | H25 | 109.1° | 109.6° |
| C7 | C3 | H26 | 109.2° | 109.6° |
| C3 | C7 | H28 | 109.0° | 109.5° |
| C3 | C7 | H29 | 109.0° | 109.5° |
| C7 | C11 | F15 | 109.4° | 109.6° |
| C7 | C11 | F16 | 109.1° | 109.4° |
| C11 | C7 | H28 | 109.0° | 109.5° |
| C11 | C7 | H29 | 109.0° | 109.5° |
| F15 | C11 | F16 | 104.8° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.8° |
| H28 | C7 | H29 | 109.5° | 109.5° |
| H34 | C17 | H33 | 109.4° | 109.5° |
| H34 | C17 | H35 | 109.5° | 109.5° |
| H33 | C17 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | S12 | O18 | C17 | 123.9° | 131.6° |
| O19 | S12 | O18 | C6 | 123.2° | 116.7° |
| O19 | S12 | C17 | C6 | 114.1° | 111.7° |
| O19 | S12 | C6 | S8 | 9.2° | 154.0° |
| O19 | S12 | C6 | C2 | 174.6° | 26.1° |
| O19 | S12 | C17 | H34 | 180.0° | 68.4° |
| O19 | S12 | C17 | H33 | 60.0° | 51.6° |
| O19 | S12 | C17 | H35 | 60.0° | 171.6° |
| O18 | S12 | C17 | C6 | 116.4° | 111.6° |
| O18 | S12 | C6 | S8 | 138.4° | 26.2° |
| O18 | S12 | C6 | C2 | 45.4° | 153.9° |
| O18 | S12 | C17 | H34 | 50.5° | 68.4° |
| O18 | S12 | C17 | H33 | 69.5° | 171.6° |
| O18 | S12 | C17 | H35 | 170.6° | 51.6° |
| C17 | S12 | C6 | S8 | 105.6° | 89.8° |
| C17 | S12 | C6 | C2 | 70.7° | 90.0° |
| S12 | C17 | H34 | H33 | 120.0° | 120.0° |
| S12 | C17 | H34 | H35 | 120.0° | 120.0° |
| S12 | C17 | H33 | H35 | 120.0° | 120.0° |
| S12 | C6 | S8 | C2 | 176.9° | 179.9° |
| S12 | C6 | S8 | C4 | 175.9° | 179.9° |
| S12 | C6 | C2 | C1 | 175.1° | 180.0° |
| S12 | C6 | C2 | C5 | 8.4° | 0.0° |
| C6 | S12 | C17 | H34 | 65.9° | 180.0° |
| C6 | S12 | C17 | H33 | 174.1° | 60.0° |
| C6 | S12 | C17 | H35 | 54.2° | 59.9° |
| C6 | S8 | C4 | C9 | 177.5° | 179.9° |
| C6 | S8 | C4 | C1 | 0.3° | 0.1° |
| S8 | C6 | C2 | C1 | 1.4° | 0.1° |
| S8 | C6 | C2 | C5 | 175.2° | 179.9° |
| C4 | S8 | C6 | C2 | 1.0° | 0.0° |
| S8 | C4 | C9 | C14 | 67.8° | 47.4° |
| S8 | C4 | C9 | C1 | 176.4° | 180.0° |
| S8 | C4 | C9 | C13 | 113.3° | 132.3° |
| S8 | C4 | C1 | C2 | 0.4° | 0.2° |
| S8 | C4 | C1 | C3 | 179.2° | 179.9° |
| F24 | C21 | C14 | C22 | 178.8° | 180.0° |
| F24 | C21 | C14 | C9 | 177.9° | 180.0° |
| F24 | C21 | C22 | C20 | 179.6° | 180.0° |
| F24 | C21 | C14 | H32 | 2.1° | 0.0° |
| F24 | C21 | C22 | H36 | 0.4° | 0.0° |
| C6 | C2 | C1 | C4 | 1.1° | 0.2° |
| C6 | C2 | C1 | C5 | 176.6° | 180.0° |
| C6 | C2 | C5 | O10 | 65.2° | 77.3° |
| C6 | C2 | C1 | C3 | 178.5° | 179.9° |
| C6 | C2 | C5 | C11 | 172.0° | 162.9° |
| C6 | C2 | C5 | H27 | 53.4° | 43.1° |
| C21 | C14 | C9 | H32 | 180.0° | 180.0° |
| C21 | C14 | C9 | C4 | 179.8° | 179.8° |
| C21 | C14 | C9 | C13 | 0.9° | 0.0° |
| C14 | C21 | C22 | C20 | 0.8° | 0.0° |
| C14 | C21 | C22 | H36 | 179.2° | 180.0° |
| C9 | C14 | C21 | C22 | 0.9° | 0.0° |
| C14 | C9 | C4 | C13 | 178.9° | 179.7° |
| C14 | C9 | C4 | C1 | 108.7° | 132.6° |
| C14 | C9 | C13 | C20 | 0.8° | 0.0° |
| C14 | C9 | C13 | H31 | 179.2° | 180.0° |
| C21 | C22 | C20 | H36 | 180.0° | 180.0° |
| C21 | C22 | C20 | C13 | 2.7° | 0.0° |
| C21 | C22 | C20 | F23 | 171.6° | 180.0° |
| C22 | C21 | C14 | H32 | 179.0° | 180.0° |
| C9 | C4 | C1 | C2 | 176.3° | 179.8° |
| C4 | C9 | C13 | C20 | 178.1° | 179.7° |
| C9 | C4 | C1 | C3 | 4.1° | 0.0° |
| C4 | C9 | C13 | H31 | 1.9° | 0.3° |
| C4 | C9 | C14 | H32 | 0.2° | 0.3° |
| C1 | C4 | C9 | C13 | 70.2° | 47.7° |
| C4 | C1 | C2 | C3 | 179.6° | 179.7° |
| C4 | C1 | C2 | C5 | 175.5° | 179.8° |
| C4 | C1 | C3 | C7 | 156.9° | 162.6° |
| C4 | C1 | C3 | H25 | 82.9° | 77.6° |
| C4 | C1 | C3 | H26 | 36.7° | 43.0° |
| C9 | C13 | C20 | C22 | 2.7° | 0.0° |
| C9 | C13 | C20 | H31 | 180.0° | 180.0° |
| C9 | C13 | C20 | F23 | 171.5° | 180.0° |
| C13 | C9 | C14 | H32 | 179.1° | 180.0° |
| C22 | C20 | C13 | F23 | 174.3° | 180.0° |
| C22 | C20 | C13 | H31 | 177.3° | 180.0° |
| C1 | C2 | C5 | O10 | 111.0° | 102.7° |
| C1 | C2 | C5 | C11 | 11.8° | 17.1° |
| C2 | C1 | C3 | C7 | 23.5° | 17.1° |
| C2 | C1 | C3 | H25 | 96.6° | 102.7° |
| C2 | C1 | C3 | H26 | 143.8° | 136.8° |
| C1 | C2 | C5 | H27 | 130.4° | 136.9° |
| C2 | C5 | O10 | C11 | 122.8° | 119.2° |
| C2 | C5 | O10 | H27 | 117.9° | 120.4° |
| C5 | C2 | C1 | C3 | 4.9° | 0.0° |
| C2 | C5 | C11 | H27 | 118.8° | 119.7° |
| C2 | C5 | C11 | C7 | 39.5° | 51.5° |
| C2 | C5 | C11 | F15 | 83.3° | 68.6° |
| C2 | C5 | C11 | F16 | 162.9° | 171.3° |
| C2 | C5 | O10 | H30 | 63.9° | 180.0° |
| O10 | C5 | C11 | H27 | 120.1° | 120.5° |
| O10 | C5 | C11 | C7 | 81.7° | 68.3° |
| O10 | C5 | C11 | F15 | 155.5° | 171.7° |
| O10 | C5 | C11 | F16 | 41.7° | 51.6° |
| C13 | C20 | C22 | H36 | 177.3° | 180.0° |
| F23 | C20 | C13 | H31 | 8.4° | 0.0° |
| F23 | C20 | C22 | H36 | 8.4° | 0.0° |
| C1 | C3 | C7 | H25 | 120.2° | 119.7° |
| C1 | C3 | C7 | H26 | 120.2° | 119.7° |
| C1 | C3 | C7 | C11 | 49.5° | 51.3° |
| C1 | C3 | H25 | H26 | 119.4° | 120.4° |
| C1 | C3 | C7 | H28 | 169.8° | 171.2° |
| C1 | C3 | C7 | H29 | 70.8° | 68.6° |
| C5 | C11 | C7 | C3 | 60.7° | 72.4° |
| C5 | C11 | C7 | F15 | 122.2° | 120.0° |
| C5 | C11 | C7 | F16 | 123.7° | 119.9° |
| C5 | C11 | F15 | F16 | 116.9° | 120.1° |
| C5 | C11 | C7 | H28 | 179.1° | 167.7° |
| C5 | C11 | C7 | H29 | 59.6° | 47.5° |
| C11 | C5 | O10 | H30 | 173.3° | 60.8° |
| C3 | C7 | C11 | H28 | 120.3° | 119.9° |
| C3 | C7 | C11 | H29 | 120.3° | 120.0° |
| C3 | C7 | C11 | F15 | 61.5° | 47.6° |
| C3 | C7 | C11 | F16 | 175.7° | 167.7° |
| C7 | C3 | H25 | H26 | 119.4° | 120.5° |
| C3 | C7 | H28 | H29 | 119.1° | 120.1° |
| C7 | C11 | F15 | F16 | 116.9° | 120.0° |
| C11 | C7 | C3 | H25 | 70.7° | 68.4° |
| C11 | C7 | C3 | H26 | 169.7° | 171.0° |
| C11 | C7 | H28 | H29 | 119.2° | 120.2° |
| C7 | C11 | C5 | H27 | 158.2° | 171.2° |
| F15 | C11 | C7 | H28 | 58.8° | 72.3° |
| F15 | C11 | C7 | H29 | 178.2° | 167.5° |
| F15 | C11 | C5 | H27 | 35.5° | 51.1° |
| F16 | C11 | C7 | H28 | 55.4° | 47.8° |
| F16 | C11 | C7 | H29 | 64.1° | 72.4° |
| F16 | C11 | C5 | H27 | 78.4° | 69.0° |
| H25 | C3 | C7 | H28 | 49.6° | 51.5° |
| H25 | C3 | C7 | H29 | 169.1° | 171.6° |
| H26 | C3 | C7 | H28 | 70.0° | 69.1° |
| H26 | C3 | C7 | H29 | 49.4° | 51.1° |
| H27 | C5 | O10 | H30 | 54.0° | 59.7° |
| H34 | C17 | H33 | H35 | 120.0° | 120.0° |
