UOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | CL7 | sing | 1.74Å | 1.73Å | |
| C3 | CL8 | sing | 1.74Å | 1.73Å | |
| C6 | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N15 | sing | 1.40Å | 1.43Å | |
| N15 | C16 | sing | 1.35Å | 1.39Å | |
| C16 | N17 | sing | 1.35Å | 1.41Å | |
| C16 | O18 | doub | 1.22Å | 1.27Å | |
| N17 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.55Å | 1.50Å | |
| C20 | C21 | sing | 1.55Å | 1.46Å | |
| N17 | C22 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | O24 | sing | 1.34Å | 1.36Å | |
| C23 | O25 | doub | 1.21Å | 1.24Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| N15 | H33 | sing | 0.97Å | 1.00Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| O24 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C2 | C1 | C6 | 119.6° | 119.7° |
| C2 | C1 | N15 | 123.5° | 120.2° |
| C1 | C2 | H26 | 120.2° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.4° |
| C2 | C3 | CL8 | 119.2° | 119.8° |
| C3 | C2 | H26 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C4 | C3 | CL8 | 119.7° | 119.8° |
| C3 | C4 | H27 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | CL7 | 117.3° | 120.0° |
| C5 | C4 | H27 | 119.8° | 119.9° |
| C1 | C6 | C5 | 120.2° | 119.7° |
| C1 | C6 | C9 | 117.7° | 120.1° |
| C6 | C1 | N15 | 116.9° | 120.1° |
| C6 | C5 | CL7 | 123.6° | 120.0° |
| C5 | C6 | C9 | 121.8° | 120.2° |
| C6 | C9 | C10 | 113.3° | 120.1° |
| C6 | C9 | C14 | 128.2° | 120.1° |
| C9 | C10 | C11 | 122.4° | 119.9° |
| C10 | C9 | C14 | 118.5° | 119.7° |
| C9 | C10 | H28 | 118.8° | 120.0° |
| C10 | C11 | C12 | 118.2° | 120.1° |
| C11 | C10 | H28 | 118.8° | 120.1° |
| C10 | C11 | H29 | 120.9° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C12 | C11 | H29 | 120.9° | 119.9° |
| C11 | C12 | H30 | 120.0° | 119.9° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C13 | C12 | H30 | 120.0° | 119.9° |
| C12 | C13 | H31 | 119.4° | 120.0° |
| C9 | C14 | C13 | 119.6° | 119.9° |
| C9 | C14 | H32 | 120.2° | 120.0° |
| C14 | C13 | H31 | 119.4° | 119.9° |
| C13 | C14 | H32 | 120.2° | 120.0° |
| C1 | N15 | C16 | 129.7° | 120.0° |
| C1 | N15 | H33 | 115.2° | 120.0° |
| N15 | C16 | N17 | 117.3° | 120.0° |
| N15 | C16 | O18 | 124.3° | 120.0° |
| C16 | N15 | H33 | 115.1° | 120.0° |
| N17 | C16 | O18 | 118.4° | 120.0° |
| C16 | N17 | C19 | 128.5° | 125.7° |
| C16 | N17 | C22 | 118.5° | 125.6° |
| N17 | C19 | C20 | 102.3° | 104.9° |
| C19 | N17 | C22 | 112.2° | 108.7° |
| N17 | C19 | H34 | 111.2° | 110.4° |
| N17 | C19 | H35 | 111.2° | 110.3° |
| C19 | C20 | C21 | 106.8° | 101.6° |
| C20 | C19 | H34 | 111.2° | 110.4° |
| C20 | C19 | H35 | 111.2° | 110.4° |
| C19 | C20 | H36 | 110.1° | 111.0° |
| C19 | C20 | H37 | 110.1° | 111.0° |
| C20 | C21 | C22 | 105.5° | 102.8° |
| C21 | C20 | H36 | 110.1° | 111.0° |
| C21 | C20 | H37 | 110.1° | 111.0° |
| C20 | C21 | H38 | 110.4° | 110.7° |
| C20 | C21 | H39 | 110.5° | 110.7° |
| N17 | C22 | C21 | 104.1° | 107.3° |
| N17 | C22 | C23 | 112.3° | 109.9° |
| N17 | C22 | H40 | 109.5° | 109.9° |
| C21 | C22 | C23 | 113.6° | 109.8° |
| C22 | C21 | H38 | 110.5° | 110.9° |
| C22 | C21 | H39 | 110.5° | 110.6° |
| C21 | C22 | H40 | 108.5° | 110.0° |
| C22 | C23 | O24 | 111.3° | 120.0° |
| C22 | C23 | O25 | 129.4° | 120.0° |
| C23 | C22 | H40 | 108.7° | 110.0° |
| O24 | C23 | O25 | 119.2° | 120.0° |
| C23 | O24 | H41 | 109.5° | 116.9° |
| H34 | C19 | H35 | 109.5° | 110.4° |
| H36 | C20 | H37 | 109.5° | 111.0° |
| H38 | C21 | H39 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H26 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | N15 | 177.9° | 179.7° |
| C2 | C1 | C6 | C5 | 2.2° | 0.0° |
| C1 | C2 | C3 | CL8 | 178.0° | 180.0° |
| C2 | C1 | C6 | C9 | 175.7° | 180.0° |
| C2 | C1 | N15 | C16 | 38.0° | 34.7° |
| C2 | C1 | N15 | H33 | 142.0° | 145.3° |
| C2 | C3 | C4 | CL8 | 178.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C2 | C1 | C6 | 1.8° | 0.0° |
| C3 | C2 | C1 | N15 | 179.6° | 179.7° |
| C2 | C3 | C4 | H27 | 179.1° | 180.0° |
| C3 | C4 | C5 | H27 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | CL7 | 179.7° | 180.0° |
| C4 | C3 | C2 | H26 | 179.6° | 179.9° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | CL7 | 179.1° | 179.9° |
| C5 | C4 | C3 | CL8 | 179.2° | 180.0° |
| C4 | C5 | C6 | C9 | 174.2° | 180.0° |
| C1 | C6 | C5 | C9 | 173.3° | 180.0° |
| C1 | C6 | C5 | CL7 | 178.1° | 180.0° |
| C1 | C6 | C9 | C10 | 107.4° | 115.0° |
| C1 | C6 | C9 | C14 | 70.8° | 65.3° |
| C6 | C1 | N15 | C16 | 144.1° | 145.0° |
| C6 | C1 | C2 | H26 | 178.1° | 180.0° |
| C6 | C1 | N15 | H33 | 35.9° | 35.0° |
| C5 | C6 | C9 | C10 | 66.1° | 65.0° |
| C5 | C6 | C9 | C14 | 115.8° | 114.7° |
| C5 | C6 | C1 | N15 | 179.9° | 179.7° |
| C6 | C5 | C4 | H27 | 179.5° | 180.0° |
| CL7 | C5 | C6 | C9 | 4.8° | 0.0° |
| CL7 | C5 | C4 | H27 | 0.3° | 0.1° |
| CL8 | C3 | C2 | H26 | 2.0° | 0.0° |
| CL8 | C3 | C4 | H27 | 0.8° | 0.1° |
| C6 | C9 | C10 | C14 | 178.4° | 179.7° |
| C6 | C9 | C10 | C11 | 179.6° | 180.0° |
| C6 | C9 | C14 | C13 | 179.6° | 179.7° |
| C9 | C6 | C1 | N15 | 6.4° | 0.3° |
| C6 | C9 | C10 | H28 | 0.4° | 0.1° |
| C6 | C9 | C14 | H32 | 0.4° | 0.0° |
| C9 | C10 | C11 | H28 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C10 | C9 | C14 | C13 | 1.5° | 0.6° |
| C9 | C10 | C11 | H29 | 178.5° | 180.0° |
| C10 | C9 | C14 | H32 | 178.5° | 179.7° |
| C10 | C11 | C12 | H29 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C11 | C10 | C9 | C14 | 1.2° | 0.3° |
| C10 | C11 | C12 | H30 | 178.0° | 179.9° |
| C11 | C12 | C13 | H30 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.3° | 0.3° |
| C12 | C11 | C10 | H28 | 178.5° | 179.9° |
| C11 | C12 | C13 | H31 | 177.7° | 180.0° |
| C12 | C13 | C14 | C9 | 2.0° | 0.5° |
| C12 | C13 | C14 | H31 | 180.0° | 179.7° |
| C13 | C12 | C11 | H29 | 178.0° | 180.0° |
| C12 | C13 | C14 | H32 | 178.0° | 179.8° |
| C9 | C14 | C13 | H32 | 180.0° | 179.7° |
| C14 | C9 | C10 | H28 | 178.7° | 179.8° |
| C9 | C14 | C13 | H31 | 178.0° | 179.7° |
| C14 | C13 | C12 | H30 | 177.7° | 179.7° |
| C1 | N15 | C16 | H33 | 180.0° | 180.0° |
| C1 | N15 | C16 | N17 | 152.2° | 175.5° |
| C1 | N15 | C16 | O18 | 26.9° | 4.4° |
| N15 | C1 | C2 | H26 | 0.4° | 0.3° |
| N15 | C16 | N17 | O18 | 179.2° | 179.9° |
| N15 | C16 | N17 | C19 | 3.1° | 0.0° |
| N15 | C16 | N17 | C22 | 172.0° | 179.7° |
| C16 | N17 | C19 | C22 | 169.4° | 179.8° |
| C16 | N17 | C19 | C20 | 150.5° | 155.8° |
| C16 | N17 | C22 | C21 | 168.9° | 179.0° |
| C16 | N17 | C22 | C23 | 67.7° | 61.6° |
| N17 | C16 | N15 | H33 | 27.7° | 4.5° |
| C16 | N17 | C19 | H34 | 90.6° | 85.3° |
| C16 | N17 | C19 | H35 | 31.7° | 37.0° |
| C16 | N17 | C22 | H40 | 53.1° | 59.5° |
| O18 | C16 | N17 | C19 | 176.0° | 179.9° |
| O18 | C16 | N17 | C22 | 7.2° | 0.2° |
| O18 | C16 | N15 | H33 | 153.1° | 175.6° |
| N17 | C19 | C20 | H34 | 118.8° | 118.9° |
| N17 | C19 | C20 | H35 | 118.9° | 118.8° |
| N17 | C19 | C20 | C21 | 29.5° | 37.0° |
| C19 | N17 | C22 | C21 | 1.6° | 0.7° |
| C19 | N17 | C22 | C23 | 121.7° | 118.6° |
| N17 | C19 | H34 | H35 | 123.3° | 122.2° |
| N17 | C19 | C20 | H36 | 149.0° | 155.0° |
| N17 | C19 | C20 | H37 | 90.1° | 81.0° |
| C19 | N17 | C22 | H40 | 117.5° | 120.2° |
| C19 | C20 | C21 | H36 | 119.5° | 118.1° |
| C19 | C20 | C21 | H37 | 119.6° | 118.1° |
| C20 | C19 | N17 | C22 | 18.9° | 23.9° |
| C19 | C20 | C21 | C22 | 29.3° | 35.7° |
| C20 | C19 | H34 | H35 | 123.3° | 122.3° |
| C19 | C20 | H36 | H37 | 121.2° | 124.0° |
| C19 | C20 | C21 | H38 | 90.0° | 82.9° |
| C19 | C20 | C21 | H39 | 148.7° | 153.9° |
| C20 | C21 | C22 | N17 | 17.1° | 22.5° |
| C20 | C21 | C22 | H38 | 119.3° | 118.4° |
| C20 | C21 | C22 | H39 | 119.4° | 118.2° |
| C20 | C21 | C22 | C23 | 139.5° | 141.9° |
| C21 | C20 | C19 | H34 | 89.4° | 81.9° |
| C21 | C20 | C19 | H35 | 148.3° | 155.8° |
| C21 | C20 | H36 | H37 | 121.2° | 123.8° |
| C20 | C21 | H38 | H39 | 121.8° | 123.2° |
| C20 | C21 | C22 | H40 | 99.5° | 97.0° |
| N17 | C22 | C21 | C23 | 122.4° | 119.4° |
| N17 | C22 | C21 | H40 | 116.5° | 119.5° |
| N17 | C22 | C23 | H40 | 121.3° | 121.1° |
| N17 | C22 | C23 | O24 | 142.3° | 161.5° |
| N17 | C22 | C23 | O25 | 34.6° | 18.6° |
| C22 | N17 | C19 | H34 | 99.9° | 94.9° |
| C22 | N17 | C19 | H35 | 137.8° | 142.8° |
| N17 | C22 | C21 | H38 | 102.3° | 95.9° |
| N17 | C22 | C21 | H39 | 136.5° | 140.7° |
| C21 | C22 | C23 | H40 | 120.9° | 121.1° |
| C21 | C22 | C23 | O24 | 99.9° | 80.7° |
| C21 | C22 | C23 | O25 | 83.2° | 99.2° |
| C22 | C21 | C20 | H36 | 148.9° | 153.7° |
| C22 | C21 | C20 | H37 | 90.2° | 82.4° |
| C22 | C21 | H38 | H39 | 121.8° | 123.3° |
| C22 | C23 | O24 | O25 | 177.2° | 179.9° |
| C23 | C22 | C21 | H38 | 20.2° | 23.6° |
| C23 | C22 | C21 | H39 | 101.1° | 99.9° |
| C22 | C23 | O24 | H41 | 177.2° | 180.0° |
| O24 | C23 | C22 | H40 | 21.0° | 40.4° |
| O25 | C23 | C22 | H40 | 155.9° | 139.7° |
| O25 | C23 | O24 | H41 | 0.0° | 0.1° |
| H28 | C10 | C11 | H29 | 1.6° | 0.1° |
| H29 | C11 | C12 | H30 | 2.0° | 0.0° |
| H30 | C12 | C13 | H31 | 2.3° | 0.1° |
| H31 | C13 | C14 | H32 | 2.0° | 0.0° |
| H34 | C19 | C20 | H36 | 30.2° | 36.2° |
| H34 | C19 | C20 | H37 | 151.1° | 160.1° |
| H35 | C19 | C20 | H36 | 92.1° | 86.1° |
| H35 | C19 | C20 | H37 | 28.8° | 37.8° |
| H36 | C20 | C21 | H38 | 29.5° | 35.2° |
| H36 | C20 | C21 | H39 | 91.7° | 88.0° |
| H37 | C20 | C21 | H38 | 150.4° | 159.1° |
| H37 | C20 | C21 | H39 | 29.1° | 35.8° |
| H38 | C21 | C22 | H40 | 141.2° | 144.7° |
| H39 | C21 | C22 | H40 | 19.9° | 21.3° |
