UXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S11 | doub | 1.42Å | 1.44Å | |
| O13 | S11 | doub | 1.42Å | 1.44Å | |
| S11 | C8 | sing | 1.76Å | 1.73Å | |
| S11 | C15 | sing | 1.81Å | 1.75Å | |
| S10 | C8 | sing | 1.75Å | 1.72Å | Aromatic |
| S10 | C12 | sing | 1.75Å | 1.75Å | Aromatic |
| F22 | C19 | sing | 1.35Å | 1.36Å | |
| C8 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.48Å | |
| C12 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| O4 | C1 | sing | 1.43Å | 1.42Å | |
| C9 | C5 | sing | 1.53Å | 1.51Å | |
| C18 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C5 | C2 | sing | 1.54Å | 1.51Å | |
| C2 | F7 | sing | 1.40Å | 1.37Å | |
| C2 | F6 | sing | 1.40Å | 1.37Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S11 | O13 | 118.8° | 121.0° |
| O14 | S11 | C8 | 110.5° | 104.3° |
| O14 | S11 | C15 | 108.6° | 110.6° |
| O13 | S11 | C8 | 102.8° | 104.3° |
| O13 | S11 | C15 | 109.2° | 110.5° |
| C8 | S11 | C15 | 106.2° | 104.5° |
| S11 | C8 | S10 | 121.4° | 124.9° |
| S11 | C8 | C3 | 125.6° | 124.8° |
| S11 | C15 | H29 | 109.5° | 109.5° |
| S11 | C15 | H28 | 109.5° | 109.5° |
| S11 | C15 | H30 | 109.5° | 109.4° |
| C8 | S10 | C12 | 91.0° | 91.1° |
| S10 | C8 | C3 | 112.8° | 110.3° |
| S10 | C12 | C16 | 118.3° | 125.0° |
| S10 | C12 | C9 | 110.8° | 110.0° |
| F22 | C19 | C17 | 118.1° | 119.9° |
| F22 | C19 | C21 | 118.3° | 120.0° |
| C8 | C3 | C9 | 112.0° | 114.4° |
| C8 | C3 | C1 | 136.4° | 136.2° |
| C19 | C17 | C16 | 118.6° | 119.9° |
| C17 | C19 | C21 | 123.6° | 120.1° |
| C19 | C17 | H31 | 120.7° | 120.1° |
| C17 | C16 | C12 | 119.6° | 120.1° |
| C17 | C16 | C18 | 119.8° | 119.8° |
| C16 | C17 | H31 | 120.8° | 120.1° |
| C19 | C21 | C20 | 115.9° | 120.3° |
| C19 | C21 | H33 | 122.0° | 119.9° |
| C16 | C12 | C9 | 130.9° | 125.0° |
| C12 | C16 | C18 | 120.5° | 120.1° |
| C12 | C9 | C3 | 113.2° | 114.1° |
| C12 | C9 | C5 | 136.5° | 136.4° |
| C16 | C18 | C20 | 118.3° | 119.9° |
| C16 | C18 | H32 | 120.9° | 120.1° |
| C21 | C20 | C18 | 123.7° | 120.1° |
| C21 | C20 | F23 | 117.9° | 119.9° |
| C20 | C21 | H33 | 122.1° | 119.9° |
| C9 | C3 | C1 | 111.4° | 109.4° |
| C3 | C9 | C5 | 109.3° | 109.5° |
| C3 | C1 | O4 | 111.4° | 110.4° |
| C3 | C1 | C2 | 100.4° | 105.1° |
| C3 | C1 | H24 | 110.0° | 110.3° |
| O4 | C1 | C2 | 113.5° | 110.3° |
| O4 | C1 | H24 | 111.3° | 110.3° |
| C1 | O4 | H25 | 109.5° | 114.0° |
| C9 | C5 | C2 | 100.8° | 105.1° |
| C9 | C5 | H27 | 111.6° | 110.3° |
| C9 | C5 | H26 | 111.6° | 110.3° |
| C18 | C20 | F23 | 118.2° | 120.0° |
| C20 | C18 | H32 | 120.8° | 120.1° |
| C1 | C2 | C5 | 109.2° | 102.5° |
| C1 | C2 | F7 | 109.4° | 110.7° |
| C1 | C2 | F6 | 112.1° | 110.8° |
| C2 | C1 | H24 | 109.8° | 110.3° |
| C5 | C2 | F7 | 111.5° | 110.8° |
| C5 | C2 | F6 | 114.8° | 111.0° |
| C2 | C5 | H27 | 111.6° | 110.3° |
| C2 | C5 | H26 | 111.6° | 110.4° |
| F7 | C2 | F6 | 99.4° | 110.8° |
| H29 | C15 | H28 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| H28 | C15 | H30 | 109.5° | 109.5° |
| H27 | C5 | H26 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S11 | O13 | C8 | 122.4° | 116.8° |
| O14 | S11 | O13 | C15 | 125.2° | 131.5° |
| O14 | S11 | C8 | C15 | 117.5° | 116.1° |
| O14 | S11 | C8 | S10 | 8.7° | 153.9° |
| O14 | S11 | C8 | C3 | 167.1° | 26.1° |
| O14 | S11 | C15 | H29 | 180.0° | 171.7° |
| O14 | S11 | C15 | H28 | 60.0° | 68.3° |
| O14 | S11 | C15 | H30 | 60.0° | 51.6° |
| O13 | S11 | C8 | C15 | 114.7° | 116.0° |
| O13 | S11 | C8 | S10 | 119.1° | 26.1° |
| O13 | S11 | C8 | C3 | 65.2° | 153.9° |
| O13 | S11 | C15 | H29 | 49.1° | 51.6° |
| O13 | S11 | C15 | H28 | 70.9° | 68.4° |
| O13 | S11 | C15 | H30 | 169.1° | 171.7° |
| S11 | C8 | S10 | C3 | 176.3° | 180.0° |
| S11 | C8 | S10 | C12 | 173.5° | 180.0° |
| S11 | C8 | C3 | C9 | 172.7° | 180.0° |
| S11 | C8 | C3 | C1 | 12.1° | 0.0° |
| C8 | S11 | C15 | H29 | 61.1° | 60.0° |
| C8 | S11 | C15 | H28 | 178.9° | 180.0° |
| C8 | S11 | C15 | H30 | 58.9° | 60.1° |
| C15 | S11 | C8 | S10 | 126.2° | 90.0° |
| C15 | S11 | C8 | C3 | 49.5° | 90.0° |
| S11 | C15 | H29 | H28 | 120.0° | 120.0° |
| S11 | C15 | H29 | H30 | 120.0° | 120.0° |
| S11 | C15 | H28 | H30 | 120.0° | 120.0° |
| C8 | S10 | C12 | C16 | 178.5° | 180.0° |
| C8 | S10 | C12 | C9 | 1.3° | 0.0° |
| S10 | C8 | C3 | C9 | 3.4° | 0.0° |
| S10 | C8 | C3 | C1 | 171.8° | 180.0° |
| C12 | S10 | C8 | C3 | 2.7° | 0.0° |
| S10 | C12 | C16 | C17 | 71.7° | 179.7° |
| S10 | C12 | C16 | C9 | 179.8° | 179.9° |
| S10 | C12 | C16 | C18 | 105.3° | 0.1° |
| S10 | C12 | C9 | C3 | 0.3° | 0.0° |
| S10 | C12 | C9 | C5 | 167.2° | 180.0° |
| F22 | C19 | C17 | C21 | 179.3° | 179.7° |
| F22 | C19 | C17 | C16 | 177.6° | 179.7° |
| F22 | C19 | C21 | C20 | 179.8° | 180.0° |
| F22 | C19 | C21 | H33 | 0.2° | 0.2° |
| F22 | C19 | C17 | H31 | 2.4° | 0.3° |
| C8 | C3 | C9 | C12 | 2.3° | 0.0° |
| C8 | C3 | C9 | C1 | 176.4° | 180.0° |
| C8 | C3 | C1 | O4 | 69.3° | 43.2° |
| C8 | C3 | C9 | C5 | 172.8° | 180.0° |
| C8 | C3 | C1 | C2 | 170.3° | 162.1° |
| C8 | C3 | C1 | H24 | 54.6° | 79.0° |
| C19 | C17 | C16 | H31 | 180.0° | 180.0° |
| C19 | C17 | C16 | C12 | 174.4° | 179.9° |
| C19 | C17 | C16 | C18 | 2.5° | 0.3° |
| C17 | C19 | C21 | C20 | 0.9° | 0.2° |
| C17 | C19 | C21 | H33 | 179.1° | 179.9° |
| C16 | C17 | C19 | C21 | 1.7° | 0.0° |
| C17 | C16 | C12 | C18 | 176.9° | 179.7° |
| C17 | C16 | C12 | C9 | 108.5° | 0.3° |
| C17 | C16 | C18 | C20 | 0.8° | 0.3° |
| C17 | C16 | C18 | H32 | 179.2° | 179.8° |
| C19 | C21 | C20 | H33 | 180.0° | 179.8° |
| C19 | C21 | C20 | C18 | 2.8° | 0.2° |
| C19 | C21 | C20 | F23 | 172.6° | 180.0° |
| C21 | C19 | C17 | H31 | 178.4° | 180.0° |
| C16 | C12 | C9 | C3 | 179.9° | 180.0° |
| C16 | C12 | C9 | C5 | 13.0° | 0.1° |
| C12 | C16 | C18 | C20 | 176.1° | 180.0° |
| C12 | C16 | C17 | H31 | 5.5° | 0.0° |
| C12 | C16 | C18 | H32 | 3.9° | 0.1° |
| C9 | C12 | C16 | C18 | 74.5° | 180.0° |
| C12 | C9 | C3 | C5 | 170.5° | 179.9° |
| C12 | C9 | C3 | C1 | 174.1° | 180.0° |
| C12 | C9 | C5 | C2 | 172.6° | 162.1° |
| C12 | C9 | C5 | H27 | 54.0° | 43.2° |
| C12 | C9 | C5 | H26 | 68.8° | 78.9° |
| C16 | C18 | C20 | C21 | 2.0° | 0.1° |
| C16 | C18 | C20 | H32 | 180.0° | 179.9° |
| C16 | C18 | C20 | F23 | 173.4° | 179.7° |
| C18 | C16 | C17 | H31 | 177.5° | 179.7° |
| C21 | C20 | C18 | F23 | 175.4° | 179.8° |
| C21 | C20 | C18 | H32 | 178.0° | 180.0° |
| C9 | C3 | C1 | O4 | 105.9° | 136.8° |
| C9 | C3 | C1 | C2 | 14.5° | 17.9° |
| C3 | C9 | C5 | C2 | 20.1° | 18.0° |
| C9 | C3 | C1 | H24 | 130.2° | 101.0° |
| C3 | C9 | C5 | H27 | 138.7° | 136.8° |
| C3 | C9 | C5 | H26 | 98.4° | 101.0° |
| C3 | C1 | O4 | C2 | 112.4° | 115.7° |
| C3 | C1 | O4 | H24 | 123.1° | 122.2° |
| C1 | C3 | C9 | C5 | 3.6° | 0.0° |
| C3 | C1 | C2 | H24 | 115.8° | 118.9° |
| C3 | C1 | C2 | C5 | 27.8° | 27.6° |
| C3 | C1 | C2 | F7 | 94.5° | 145.8° |
| C3 | C1 | C2 | F6 | 156.1° | 90.9° |
| C3 | C1 | O4 | H25 | 180.0° | 177.2° |
| O4 | C1 | C2 | H24 | 125.2° | 122.1° |
| O4 | C1 | C2 | C5 | 91.2° | 146.6° |
| O4 | C1 | C2 | F7 | 146.6° | 95.2° |
| O4 | C1 | C2 | F6 | 37.2° | 28.1° |
| C9 | C5 | C2 | C1 | 30.0° | 27.6° |
| C9 | C5 | C2 | H27 | 118.6° | 118.9° |
| C9 | C5 | C2 | H26 | 118.6° | 119.0° |
| C9 | C5 | C2 | F7 | 91.1° | 145.8° |
| C9 | C5 | C2 | F6 | 156.8° | 90.7° |
| C9 | C5 | H27 | H26 | 124.0° | 122.2° |
| C18 | C20 | C21 | H33 | 177.2° | 180.0° |
| F23 | C20 | C21 | H33 | 7.3° | 0.2° |
| F23 | C20 | C18 | H32 | 6.5° | 0.2° |
| C1 | C2 | C5 | F7 | 121.1° | 118.2° |
| C1 | C2 | C5 | F6 | 126.9° | 118.3° |
| C1 | C2 | F7 | F6 | 117.6° | 123.3° |
| C2 | C1 | O4 | H25 | 67.6° | 61.5° |
| C1 | C2 | C5 | H27 | 148.6° | 146.5° |
| C1 | C2 | C5 | H26 | 88.6° | 91.3° |
| C5 | C2 | F7 | F6 | 121.5° | 123.7° |
| C5 | C2 | C1 | H24 | 143.6° | 91.3° |
| C2 | C5 | H27 | H26 | 124.0° | 122.2° |
| F7 | C2 | C1 | H24 | 21.3° | 26.9° |
| F7 | C2 | C5 | H27 | 27.5° | 95.3° |
| F7 | C2 | C5 | H26 | 150.3° | 26.8° |
| F6 | C2 | C1 | H24 | 88.0° | 150.2° |
| F6 | C2 | C5 | H27 | 84.6° | 28.2° |
| F6 | C2 | C5 | H26 | 38.3° | 150.3° |
| H24 | C1 | O4 | H25 | 56.9° | 60.6° |
| H29 | C15 | H28 | H30 | 120.0° | 120.0° |
