UTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C19 | sing | 1.40Å | 1.32Å | |
| F23 | C19 | sing | 1.40Å | 1.34Å | |
| F21 | C19 | sing | 1.40Å | 1.33Å | |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C10 | doub | 1.35Å | 1.39Å | |
| C17 | N12 | sing | 1.37Å | 1.41Å | |
| C10 | C5 | sing | 1.42Å | 1.39Å | |
| N12 | C6 | sing | 1.35Å | 1.40Å | |
| C5 | O11 | doub | 1.22Å | 1.24Å | |
| C5 | N2 | sing | 1.35Å | 1.40Å | |
| C6 | N2 | sing | 1.35Å | 1.40Å | |
| C6 | O13 | doub | 1.22Å | 1.23Å | |
| N2 | C1 | sing | 1.40Å | 1.37Å | |
| C1 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O8 | C15 | sing | 1.43Å | 1.44Å | |
| O8 | C3 | sing | 1.36Å | 1.36Å | |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.36Å | |
| O18 | C20 | sing | 1.43Å | 1.41Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C19 | F23 | 111.1° | 109.5° |
| F22 | C19 | F21 | 105.3° | 109.5° |
| F22 | C19 | C17 | 110.1° | 109.4° |
| F23 | C19 | F21 | 111.6° | 109.5° |
| F23 | C19 | C17 | 107.6° | 109.4° |
| F21 | C19 | C17 | 111.1° | 109.5° |
| C19 | C17 | C10 | 119.3° | 120.2° |
| C19 | C17 | N12 | 120.2° | 120.1° |
| C10 | C17 | N12 | 120.4° | 119.7° |
| C17 | C10 | C5 | 119.7° | 119.2° |
| C17 | C10 | H3 | 120.2° | 120.4° |
| C17 | N12 | C6 | 120.1° | 120.6° |
| C17 | N12 | H4 | 119.9° | 119.7° |
| C10 | C5 | O11 | 121.2° | 120.3° |
| C10 | C5 | N2 | 119.5° | 119.4° |
| C5 | C10 | H3 | 120.1° | 120.4° |
| N12 | C6 | N2 | 118.6° | 120.9° |
| N12 | C6 | O13 | 120.8° | 119.5° |
| C6 | N12 | H4 | 120.0° | 119.7° |
| O11 | C5 | N2 | 119.3° | 120.4° |
| C5 | N2 | C6 | 121.7° | 120.3° |
| C5 | N2 | C1 | 116.8° | 119.9° |
| N2 | C6 | O13 | 120.6° | 119.6° |
| C6 | N2 | C1 | 121.5° | 119.8° |
| N2 | C1 | C4 | 113.9° | 120.1° |
| N2 | C1 | C3 | 124.3° | 120.0° |
| C4 | C1 | C3 | 121.7° | 120.0° |
| C1 | C4 | C9 | 120.7° | 120.0° |
| C1 | C4 | H1 | 119.7° | 120.0° |
| C1 | C3 | O8 | 119.6° | 120.0° |
| C1 | C3 | C7 | 118.4° | 119.9° |
| C15 | O8 | C3 | 110.1° | 116.9° |
| O8 | C15 | H5 | 109.5° | 109.4° |
| O8 | C15 | H6 | 109.4° | 109.5° |
| O8 | C15 | H7 | 109.5° | 109.4° |
| O8 | C3 | C7 | 122.0° | 120.1° |
| C4 | C9 | CL1 | 114.5° | 120.0° |
| C4 | C9 | C14 | 119.1° | 120.1° |
| C9 | C4 | H1 | 119.7° | 120.0° |
| C3 | C7 | C14 | 120.0° | 120.0° |
| C3 | C7 | H2 | 120.0° | 120.0° |
| CL1 | C9 | C14 | 126.4° | 119.9° |
| C9 | C14 | C7 | 120.1° | 120.1° |
| C9 | C14 | O18 | 121.7° | 119.9° |
| C7 | C14 | O18 | 118.1° | 120.0° |
| C14 | C7 | H2 | 120.0° | 120.0° |
| C14 | O18 | C20 | 114.0° | 117.0° |
| O18 | C20 | H8 | 109.5° | 109.5° |
| O18 | C20 | H9 | 109.5° | 109.4° |
| O18 | C20 | H10 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C19 | F23 | F21 | 117.2° | 120.0° |
| F22 | C19 | F23 | C17 | 120.6° | 119.9° |
| F22 | C19 | F21 | C17 | 119.2° | 120.0° |
| F22 | C19 | C17 | C10 | 39.0° | 0.0° |
| F22 | C19 | C17 | N12 | 141.6° | 180.0° |
| F23 | C19 | F21 | C17 | 120.1° | 120.0° |
| F23 | C19 | C17 | C10 | 82.3° | 120.0° |
| F23 | C19 | C17 | N12 | 97.2° | 60.0° |
| F21 | C19 | C17 | C10 | 155.2° | 120.0° |
| F21 | C19 | C17 | N12 | 25.3° | 60.0° |
| C19 | C17 | C10 | N12 | 179.4° | 180.0° |
| C19 | C17 | C10 | C5 | 179.9° | 180.0° |
| C19 | C17 | N12 | C6 | 179.7° | 179.7° |
| C19 | C17 | C10 | H3 | 0.1° | 0.0° |
| C19 | C17 | N12 | H4 | 0.2° | 0.1° |
| C17 | C10 | C5 | H3 | 180.0° | 180.0° |
| C10 | C17 | N12 | C6 | 0.8° | 0.2° |
| C17 | C10 | C5 | O11 | 179.9° | 180.0° |
| C17 | C10 | C5 | N2 | 0.9° | 0.3° |
| C10 | C17 | N12 | H4 | 179.2° | 179.9° |
| N12 | C17 | C10 | C5 | 0.5° | 0.1° |
| C17 | N12 | C6 | H4 | 180.0° | 179.7° |
| C17 | N12 | C6 | N2 | 0.2° | 0.3° |
| C17 | N12 | C6 | O13 | 179.3° | 179.8° |
| N12 | C17 | C10 | H3 | 179.5° | 180.0° |
| C10 | C5 | O11 | N2 | 179.2° | 179.6° |
| C10 | C5 | N2 | C6 | 1.9° | 0.3° |
| C10 | C5 | N2 | C1 | 178.3° | 179.7° |
| N12 | C6 | N2 | C5 | 1.6° | 0.0° |
| N12 | C6 | N2 | O13 | 179.1° | 180.0° |
| N12 | C6 | N2 | C1 | 177.8° | 180.0° |
| O11 | C5 | N2 | C6 | 178.8° | 180.0° |
| O11 | C5 | N2 | C1 | 2.4° | 0.1° |
| O11 | C5 | C10 | H3 | 0.1° | 0.1° |
| C5 | N2 | C6 | C1 | 176.2° | 179.9° |
| C5 | N2 | C6 | O13 | 179.3° | 180.0° |
| C5 | N2 | C1 | C4 | 84.9° | 89.9° |
| C5 | N2 | C1 | C3 | 93.1° | 90.1° |
| N2 | C5 | C10 | H3 | 179.1° | 179.7° |
| C6 | N2 | C1 | C4 | 91.5° | 90.0° |
| C6 | N2 | C1 | C3 | 90.5° | 90.0° |
| N2 | C6 | N12 | H4 | 179.8° | 179.9° |
| O13 | C6 | N2 | C1 | 3.1° | 0.0° |
| O13 | C6 | N12 | H4 | 0.7° | 0.1° |
| N2 | C1 | C4 | C3 | 178.1° | 180.0° |
| N2 | C1 | C3 | O8 | 1.4° | 0.0° |
| N2 | C1 | C4 | C9 | 179.2° | 180.0° |
| N2 | C1 | C3 | C7 | 179.0° | 180.0° |
| N2 | C1 | C4 | H1 | 0.8° | 0.3° |
| C4 | C1 | C3 | O8 | 179.2° | 180.0° |
| C1 | C4 | C9 | H1 | 180.0° | 179.7° |
| C4 | C1 | C3 | C7 | 1.1° | 0.0° |
| C1 | C4 | C9 | CL1 | 178.7° | 179.7° |
| C1 | C4 | C9 | C14 | 0.1° | 0.3° |
| C1 | C3 | O8 | C15 | 147.2° | 180.0° |
| C1 | C3 | O8 | C7 | 179.6° | 179.9° |
| C3 | C1 | C4 | C9 | 1.1° | 0.0° |
| C1 | C3 | C7 | C14 | 0.1° | 0.3° |
| C3 | C1 | C4 | H1 | 178.9° | 179.7° |
| C1 | C3 | C7 | H2 | 179.9° | 179.7° |
| C15 | O8 | C3 | C7 | 33.2° | 0.0° |
| O8 | C15 | H5 | H6 | 120.0° | 120.0° |
| O8 | C15 | H5 | H7 | 120.0° | 119.9° |
| O8 | C15 | H6 | H7 | 120.0° | 120.0° |
| O8 | C3 | C7 | C14 | 179.7° | 179.8° |
| O8 | C3 | C7 | H2 | 0.3° | 0.3° |
| C3 | O8 | C15 | H5 | 180.0° | 180.0° |
| C3 | O8 | C15 | H6 | 60.0° | 60.0° |
| C3 | O8 | C15 | H7 | 60.0° | 60.1° |
| C4 | C9 | CL1 | C14 | 178.7° | 180.0° |
| C4 | C9 | C14 | C7 | 0.9° | 0.6° |
| C4 | C9 | C14 | O18 | 179.5° | 180.0° |
| C3 | C7 | C14 | C9 | 0.9° | 0.6° |
| C3 | C7 | C14 | H2 | 180.0° | 179.9° |
| C3 | C7 | C14 | O18 | 179.5° | 180.0° |
| CL1 | C9 | C14 | C7 | 179.6° | 179.4° |
| CL1 | C9 | C14 | O18 | 1.9° | 0.0° |
| CL1 | C9 | C4 | H1 | 1.3° | 0.0° |
| C9 | C14 | C7 | O18 | 178.6° | 179.4° |
| C9 | C14 | O18 | C20 | 74.3° | 179.4° |
| C14 | C9 | C4 | H1 | 179.9° | 180.0° |
| C9 | C14 | C7 | H2 | 179.1° | 179.4° |
| C7 | C14 | O18 | C20 | 107.0° | 0.0° |
| O18 | C14 | C7 | H2 | 0.5° | 0.0° |
| C14 | O18 | C20 | H8 | 180.0° | 179.9° |
| C14 | O18 | C20 | H9 | 60.0° | 60.0° |
| C14 | O18 | C20 | H10 | 60.0° | 60.0° |
| O18 | C20 | H8 | H9 | 120.0° | 120.0° |
| O18 | C20 | H8 | H10 | 120.0° | 120.0° |
| O18 | C20 | H9 | H10 | 120.0° | 120.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.1° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
