UYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | S15 | doub | 1.42Å | 1.43Å | |
| O20 | S15 | doub | 1.42Å | 1.44Å | |
| S15 | C22 | sing | 1.81Å | 1.75Å | |
| S15 | C10 | sing | 1.76Å | 1.75Å | |
| S5 | C10 | sing | 1.75Å | 1.73Å | Aromatic |
| S5 | C2 | sing | 1.75Å | 1.74Å | Aromatic |
| C10 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | O1 | sing | 1.43Å | 1.46Å | |
| C11 | C16 | sing | 1.53Å | 1.52Å | |
| C11 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.53Å | 1.51Å | |
| O17 | C13 | sing | 1.43Å | 1.42Å | |
| C4 | C9 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C9 | C14 | sing | 1.54Å | 1.50Å | |
| C14 | F19 | sing | 1.40Å | 1.37Å | |
| C14 | F18 | sing | 1.40Å | 1.37Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| O17 | H37 | sing | 0.97Å | 0.95Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | S15 | O20 | 118.1° | 121.0° |
| O21 | S15 | C22 | 108.5° | 110.6° |
| O21 | S15 | C10 | 109.7° | 104.3° |
| O20 | S15 | C22 | 108.5° | 110.5° |
| O20 | S15 | C10 | 106.0° | 104.3° |
| C22 | S15 | C10 | 105.3° | 104.4° |
| S15 | C22 | H39 | 109.5° | 109.5° |
| S15 | C22 | H38 | 109.4° | 109.4° |
| S15 | C22 | H40 | 109.5° | 109.5° |
| S15 | C10 | S5 | 119.9° | 124.9° |
| S15 | C10 | C8 | 130.6° | 124.9° |
| C10 | S5 | C2 | 93.2° | 91.0° |
| S5 | C10 | C8 | 109.5° | 110.3° |
| S5 | C2 | O1 | 128.4° | 125.0° |
| S5 | C2 | C4 | 110.3° | 110.1° |
| C10 | C8 | C4 | 114.3° | 114.4° |
| C10 | C8 | C13 | 135.4° | 136.3° |
| C7 | C12 | C16 | 111.3° | 109.5° |
| C12 | C7 | C3 | 111.4° | 109.5° |
| C12 | C7 | H27 | 109.0° | 109.5° |
| C12 | C7 | H26 | 109.0° | 109.5° |
| C7 | C12 | H32 | 109.0° | 109.4° |
| C7 | C12 | H33 | 109.0° | 109.5° |
| C12 | C16 | C11 | 110.4° | 109.5° |
| C16 | C12 | H32 | 109.0° | 109.5° |
| C16 | C12 | H33 | 109.0° | 109.5° |
| C12 | C16 | H35 | 109.2° | 109.5° |
| C12 | C16 | H36 | 109.2° | 109.5° |
| C7 | C3 | C6 | 111.9° | 109.5° |
| C7 | C3 | O1 | 106.1° | 109.5° |
| C7 | C3 | H23 | 110.7° | 109.5° |
| C3 | C7 | H27 | 109.0° | 109.5° |
| C3 | C7 | H26 | 109.0° | 109.5° |
| C6 | C3 | O1 | 105.7° | 109.4° |
| C3 | C6 | C11 | 111.6° | 109.4° |
| C6 | C3 | H23 | 110.7° | 109.4° |
| C3 | C6 | H24 | 109.0° | 109.5° |
| C3 | C6 | H25 | 108.9° | 109.4° |
| C3 | O1 | C2 | 124.8° | 117.0° |
| O1 | C3 | H23 | 111.5° | 109.5° |
| C16 | C11 | C6 | 111.3° | 109.5° |
| C16 | C11 | H31 | 109.0° | 109.5° |
| C16 | C11 | H30 | 109.0° | 109.4° |
| C11 | C16 | H35 | 109.2° | 109.4° |
| C11 | C16 | H36 | 109.2° | 109.4° |
| C6 | C11 | H31 | 109.0° | 109.4° |
| C6 | C11 | H30 | 109.0° | 109.5° |
| C11 | C6 | H24 | 108.9° | 109.5° |
| C11 | C6 | H25 | 109.0° | 109.5° |
| O1 | C2 | C4 | 121.4° | 124.9° |
| C2 | C4 | C8 | 112.7° | 114.2° |
| C2 | C4 | C9 | 138.5° | 136.4° |
| C4 | C8 | C13 | 110.2° | 109.3° |
| C8 | C4 | C9 | 108.8° | 109.4° |
| C8 | C13 | O17 | 111.5° | 110.3° |
| C8 | C13 | C14 | 100.7° | 105.2° |
| C8 | C13 | H34 | 109.7° | 110.3° |
| O17 | C13 | C14 | 113.9° | 110.3° |
| O17 | C13 | H34 | 111.0° | 110.3° |
| C13 | O17 | H37 | 109.5° | 114.0° |
| C4 | C9 | C14 | 102.8° | 105.1° |
| C4 | C9 | H28 | 111.1° | 110.3° |
| C4 | C9 | H29 | 111.1° | 110.4° |
| C13 | C14 | C9 | 107.9° | 102.6° |
| C13 | C14 | F19 | 110.3° | 110.8° |
| C13 | C14 | F18 | 112.7° | 110.8° |
| C14 | C13 | H34 | 109.6° | 110.3° |
| C9 | C14 | F19 | 110.8° | 110.8° |
| C9 | C14 | F18 | 111.8° | 110.8° |
| C14 | C9 | H28 | 111.1° | 110.3° |
| C14 | C9 | H29 | 111.1° | 110.3° |
| F19 | C14 | F18 | 103.3° | 110.8° |
| H27 | C7 | H26 | 109.5° | 109.4° |
| H28 | C9 | H29 | 109.5° | 110.3° |
| H31 | C11 | H30 | 109.5° | 109.5° |
| H32 | C12 | H33 | 109.5° | 109.5° |
| H35 | C16 | H36 | 109.5° | 109.5° |
| H39 | C22 | H38 | 109.5° | 109.5° |
| H39 | C22 | H40 | 109.4° | 109.5° |
| H38 | C22 | H40 | 109.5° | 109.5° |
| H24 | C6 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | S15 | O20 | C22 | 123.9° | 131.5° |
| O21 | S15 | O20 | C10 | 123.5° | 116.7° |
| O21 | S15 | C22 | C10 | 117.4° | 111.7° |
| O21 | S15 | C10 | S5 | 6.0° | 154.0° |
| O21 | S15 | C10 | C8 | 172.8° | 26.1° |
| O21 | S15 | C22 | H39 | 180.0° | 171.6° |
| O21 | S15 | C22 | H38 | 60.0° | 68.4° |
| O21 | S15 | C22 | H40 | 60.0° | 51.6° |
| O20 | S15 | C22 | C10 | 113.1° | 111.6° |
| O20 | S15 | C10 | S5 | 122.6° | 26.1° |
| O20 | S15 | C10 | C8 | 58.6° | 153.9° |
| O20 | S15 | C22 | H39 | 50.5° | 51.6° |
| O20 | S15 | C22 | H38 | 69.5° | 68.4° |
| O20 | S15 | C22 | H40 | 170.5° | 171.6° |
| C22 | S15 | C10 | S5 | 122.6° | 89.9° |
| C22 | S15 | C10 | C8 | 56.2° | 90.0° |
| S15 | C22 | H39 | H38 | 120.0° | 120.0° |
| S15 | C22 | H39 | H40 | 120.0° | 120.0° |
| S15 | C22 | H38 | H40 | 120.0° | 120.0° |
| S15 | C10 | S5 | C8 | 179.0° | 180.0° |
| S15 | C10 | S5 | C2 | 177.7° | 179.9° |
| S15 | C10 | C8 | C4 | 177.5° | 180.0° |
| S15 | C10 | C8 | C13 | 5.3° | 0.2° |
| C10 | S15 | C22 | H39 | 62.6° | 60.0° |
| C10 | S15 | C22 | H38 | 177.4° | 180.0° |
| C10 | S15 | C22 | H40 | 57.4° | 60.0° |
| C10 | S5 | C2 | O1 | 179.1° | 180.0° |
| C10 | S5 | C2 | C4 | 1.1° | 0.2° |
| S5 | C10 | C8 | C4 | 1.4° | 0.1° |
| S5 | C10 | C8 | C13 | 175.8° | 179.7° |
| C2 | S5 | C10 | C8 | 1.4° | 0.2° |
| S5 | C2 | O1 | C3 | 2.5° | 0.3° |
| S5 | C2 | O1 | C4 | 179.8° | 179.7° |
| S5 | C2 | C4 | C8 | 0.5° | 0.2° |
| S5 | C2 | C4 | C9 | 178.9° | 179.7° |
| C10 | C8 | C4 | C2 | 0.6° | 0.1° |
| C10 | C8 | C4 | C13 | 177.9° | 179.9° |
| C10 | C8 | C13 | O17 | 77.0° | 78.8° |
| C10 | C8 | C4 | C9 | 178.3° | 179.8° |
| C10 | C8 | C13 | C14 | 161.9° | 162.3° |
| C10 | C8 | C13 | H34 | 46.5° | 43.4° |
| C7 | C12 | C16 | H32 | 120.3° | 119.9° |
| C7 | C12 | C16 | H33 | 120.3° | 120.0° |
| C12 | C7 | C3 | H27 | 120.3° | 120.0° |
| C12 | C7 | C3 | H26 | 120.3° | 120.0° |
| C12 | C7 | C3 | C6 | 53.7° | 60.0° |
| C12 | C7 | C3 | O1 | 168.6° | 180.0° |
| C7 | C12 | C16 | C11 | 56.4° | 60.0° |
| C12 | C7 | C3 | H23 | 70.2° | 60.0° |
| C12 | C7 | H27 | H26 | 119.1° | 120.0° |
| C7 | C12 | H32 | H33 | 119.1° | 120.0° |
| C7 | C12 | C16 | H35 | 63.8° | 180.0° |
| C7 | C12 | C16 | H36 | 176.6° | 60.0° |
| C16 | C12 | C7 | C3 | 55.3° | 60.1° |
| C12 | C16 | C11 | H35 | 120.1° | 120.0° |
| C12 | C16 | C11 | H36 | 120.2° | 120.0° |
| C12 | C16 | C11 | C6 | 56.3° | 60.0° |
| C16 | C12 | C7 | H27 | 175.6° | 60.0° |
| C16 | C12 | C7 | H26 | 65.0° | 180.0° |
| C12 | C16 | C11 | H31 | 176.6° | 180.0° |
| C12 | C16 | C11 | H30 | 63.9° | 60.0° |
| C16 | C12 | H32 | H33 | 119.2° | 120.0° |
| C12 | C16 | H35 | H36 | 119.5° | 120.1° |
| C7 | C3 | C6 | O1 | 115.1° | 120.0° |
| C7 | C3 | C6 | H23 | 124.0° | 120.0° |
| C7 | C3 | O1 | H23 | 120.6° | 120.1° |
| C7 | C3 | C6 | C11 | 53.8° | 60.0° |
| C7 | C3 | O1 | C2 | 84.9° | 150.0° |
| C3 | C7 | H27 | H26 | 119.1° | 120.0° |
| C3 | C7 | C12 | H32 | 175.5° | 180.0° |
| C3 | C7 | C12 | H33 | 65.0° | 60.0° |
| C7 | C3 | C6 | H24 | 174.0° | 180.0° |
| C7 | C3 | C6 | H25 | 66.6° | 60.0° |
| C6 | C3 | O1 | H23 | 120.3° | 119.9° |
| C3 | C6 | C11 | C16 | 55.1° | 60.0° |
| C3 | C6 | C11 | H24 | 120.3° | 120.0° |
| C3 | C6 | C11 | H25 | 120.3° | 119.9° |
| C6 | C3 | O1 | C2 | 156.0° | 90.0° |
| C6 | C3 | C7 | H27 | 174.0° | 60.0° |
| C6 | C3 | C7 | H26 | 66.6° | 180.0° |
| C3 | C6 | C11 | H31 | 175.4° | 180.0° |
| C3 | C6 | C11 | H30 | 65.2° | 60.0° |
| C3 | C6 | H24 | H25 | 119.1° | 120.0° |
| O1 | C3 | C6 | C11 | 168.9° | 180.0° |
| C3 | O1 | C2 | C4 | 177.7° | 180.0° |
| O1 | C3 | C7 | H27 | 71.1° | 60.0° |
| O1 | C3 | C7 | H26 | 48.3° | 60.0° |
| O1 | C3 | C6 | H24 | 70.8° | 60.0° |
| O1 | C3 | C6 | H25 | 48.6° | 60.1° |
| C16 | C11 | C6 | H31 | 120.3° | 120.0° |
| C16 | C11 | C6 | H30 | 120.3° | 120.0° |
| C16 | C11 | H31 | H30 | 119.2° | 120.0° |
| C11 | C16 | C12 | H32 | 176.7° | 180.0° |
| C11 | C16 | C12 | H33 | 63.9° | 60.0° |
| C11 | C16 | H35 | H36 | 119.6° | 120.0° |
| C16 | C11 | C6 | H24 | 175.4° | 180.0° |
| C16 | C11 | C6 | H25 | 65.2° | 60.0° |
| C11 | C6 | C3 | H23 | 70.2° | 60.1° |
| C6 | C11 | H31 | H30 | 119.1° | 120.0° |
| C6 | C11 | C16 | H35 | 63.8° | 180.0° |
| C6 | C11 | C16 | H36 | 176.5° | 60.0° |
| C11 | C6 | H24 | H25 | 119.1° | 120.0° |
| O1 | C2 | C4 | C8 | 179.7° | 180.0° |
| O1 | C2 | C4 | C9 | 1.2° | 0.0° |
| C2 | O1 | C3 | H23 | 35.7° | 29.9° |
| C2 | C4 | C8 | C9 | 178.9° | 179.9° |
| C2 | C4 | C8 | C13 | 177.3° | 180.0° |
| C2 | C4 | C9 | C14 | 163.1° | 162.1° |
| C2 | C4 | C9 | H28 | 44.2° | 79.0° |
| C2 | C4 | C9 | H29 | 78.0° | 43.2° |
| C4 | C8 | C13 | O17 | 100.2° | 101.0° |
| C4 | C8 | C13 | C14 | 20.9° | 17.9° |
| C8 | C4 | C9 | C14 | 15.4° | 17.9° |
| C8 | C4 | C9 | H28 | 134.3° | 101.0° |
| C8 | C4 | C9 | H29 | 103.5° | 136.9° |
| C4 | C8 | C13 | H34 | 136.3° | 136.8° |
| C8 | C13 | O17 | C14 | 113.1° | 115.8° |
| C8 | C13 | O17 | H34 | 122.7° | 122.1° |
| C13 | C8 | C4 | C9 | 3.8° | 0.0° |
| C8 | C13 | C14 | H34 | 115.6° | 118.9° |
| C8 | C13 | C14 | C9 | 30.7° | 27.7° |
| C8 | C13 | C14 | F19 | 90.4° | 90.6° |
| C8 | C13 | C14 | F18 | 154.7° | 146.0° |
| C8 | C13 | O17 | H37 | 180.0° | 180.0° |
| O17 | C13 | C14 | H34 | 125.0° | 122.1° |
| O17 | C13 | C14 | C9 | 88.7° | 91.3° |
| O17 | C13 | C14 | F19 | 150.1° | 150.5° |
| O17 | C13 | C14 | F18 | 35.3° | 27.0° |
| C4 | C9 | C14 | C13 | 29.0° | 27.7° |
| C4 | C9 | C14 | H28 | 118.9° | 118.9° |
| C4 | C9 | C14 | H29 | 118.9° | 119.0° |
| C4 | C9 | C14 | F19 | 91.8° | 90.6° |
| C4 | C9 | C14 | F18 | 153.5° | 145.9° |
| C4 | C9 | H28 | H29 | 123.1° | 122.2° |
| C13 | C14 | C9 | F19 | 120.9° | 118.3° |
| C13 | C14 | C9 | F18 | 124.5° | 118.3° |
| C13 | C14 | F19 | F18 | 120.7° | 123.4° |
| C13 | C14 | C9 | H28 | 147.9° | 91.3° |
| C13 | C14 | C9 | H29 | 89.9° | 146.7° |
| C14 | C13 | O17 | H37 | 66.9° | 64.2° |
| C9 | C14 | F19 | F18 | 119.9° | 123.4° |
| C14 | C9 | H28 | H29 | 123.1° | 122.1° |
| C9 | C14 | C13 | H34 | 146.3° | 146.6° |
| F19 | C14 | C9 | H28 | 27.1° | 150.5° |
| F19 | C14 | C9 | H29 | 149.2° | 28.4° |
| F19 | C14 | C13 | H34 | 25.1° | 28.3° |
| F18 | C14 | C9 | H28 | 87.6° | 27.0° |
| F18 | C14 | C9 | H29 | 34.6° | 95.0° |
| F18 | C14 | C13 | H34 | 89.7° | 95.1° |
| H23 | C3 | C7 | H27 | 50.1° | 180.0° |
| H23 | C3 | C7 | H26 | 169.5° | 60.0° |
| H23 | C3 | C6 | H24 | 50.1° | 60.0° |
| H23 | C3 | C6 | H25 | 169.5° | 180.0° |
| H27 | C7 | C12 | H32 | 64.2° | 60.0° |
| H27 | C7 | C12 | H33 | 55.3° | 180.0° |
| H26 | C7 | C12 | H32 | 55.2° | 60.0° |
| H26 | C7 | C12 | H33 | 174.7° | 60.0° |
| H31 | C11 | C16 | H35 | 56.4° | 60.0° |
| H31 | C11 | C16 | H36 | 63.3° | 60.0° |
| H31 | C11 | C6 | H24 | 64.3° | 60.0° |
| H31 | C11 | C6 | H25 | 55.0° | 60.0° |
| H30 | C11 | C16 | H35 | 175.9° | 60.0° |
| H30 | C11 | C16 | H36 | 56.2° | 180.0° |
| H30 | C11 | C6 | H24 | 55.1° | 60.0° |
| H30 | C11 | C6 | H25 | 174.5° | 180.0° |
| H32 | C12 | C16 | H35 | 56.5° | 60.1° |
| H32 | C12 | C16 | H36 | 63.2° | 60.0° |
| H33 | C12 | C16 | H35 | 176.0° | 60.0° |
| H33 | C12 | C16 | H36 | 56.3° | NaN° |
| H34 | C13 | O17 | H37 | 57.3° | 57.9° |
| H39 | C22 | H38 | H40 | 120.0° | 120.0° |
