UKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | N1 | doub | 1.22Å | 1.37Å | |
| O5 | N1 | sing | 1.22Å | 1.34Å | |
| N1 | C3 | sing | 1.48Å | 1.40Å | |
| O3 | C11 | sing | 1.36Å | 1.39Å | |
| O3 | C4 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.35Å | Aromatic |
| F3 | C13 | sing | 1.35Å | 1.43Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.85Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.65Å | |
| F2 | C7 | sing | 1.40Å | 1.33Å | |
| O1 | S1 | doub | 1.42Å | 1.40Å | |
| S1 | C7 | sing | 1.81Å | 1.70Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| C7 | F1 | sing | 1.40Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N1 | O5 | 113.8° | 120.0° |
| O4 | N1 | C3 | 122.3° | 120.0° |
| O5 | N1 | C3 | 122.3° | 120.0° |
| N1 | C3 | C4 | 122.7° | 120.0° |
| N1 | C3 | C2 | 119.8° | 120.0° |
| C11 | O3 | C4 | 122.2° | 118.0° |
| O3 | C11 | C12 | 124.2° | 120.1° |
| O3 | C11 | C10 | 112.7° | 120.0° |
| O3 | C4 | C3 | 115.0° | 120.1° |
| O3 | C4 | C5 | 121.6° | 120.1° |
| C4 | C3 | C2 | 117.3° | 119.9° |
| C3 | C4 | C5 | 123.4° | 119.9° |
| C3 | C2 | C1 | 119.3° | 120.1° |
| C3 | C2 | H1 | 120.4° | 120.0° |
| C11 | C12 | C13 | 117.2° | 120.0° |
| C12 | C11 | C10 | 123.1° | 119.9° |
| C11 | C12 | H3 | 121.4° | 120.1° |
| C12 | C13 | F3 | 123.0° | 120.0° |
| C12 | C13 | C8 | 119.1° | 120.0° |
| C13 | C12 | H3 | 121.4° | 120.0° |
| C11 | C10 | C9 | 115.9° | 120.0° |
| C11 | C10 | H2 | 122.0° | 120.0° |
| F3 | C13 | C8 | 117.4° | 119.9° |
| C4 | C5 | C6 | 118.3° | 120.0° |
| C4 | C5 | H5 | 120.9° | 120.1° |
| C13 | C8 | C9 | 118.9° | 120.0° |
| C13 | C8 | H4 | 120.6° | 119.9° |
| C2 | C1 | C6 | 123.7° | 120.1° |
| C2 | C1 | S1 | 119.0° | 120.0° |
| C1 | C2 | H1 | 120.3° | 119.9° |
| C10 | C9 | C8 | 125.6° | 120.1° |
| C10 | C9 | BR1 | 115.7° | 120.0° |
| C9 | C10 | H2 | 122.0° | 120.0° |
| C8 | C9 | BR1 | 118.2° | 119.9° |
| C9 | C8 | H4 | 120.6° | 120.1° |
| C5 | C6 | C1 | 117.9° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| C6 | C1 | S1 | 117.3° | 119.9° |
| C1 | C6 | H6 | 121.1° | 120.0° |
| C1 | S1 | O1 | 110.0° | 104.3° |
| C1 | S1 | C7 | 104.7° | 104.5° |
| C1 | S1 | O2 | 108.5° | 104.3° |
| F2 | C7 | S1 | 112.5° | 109.5° |
| F2 | C7 | F1 | 101.8° | 109.5° |
| F2 | C7 | H7 | 109.8° | 109.4° |
| O1 | S1 | C7 | 110.8° | 110.6° |
| O1 | S1 | O2 | 115.2° | 121.0° |
| C7 | S1 | O2 | 107.1° | 110.6° |
| S1 | C7 | F1 | 118.0° | 109.5° |
| S1 | C7 | H7 | 105.3° | 109.5° |
| F1 | C7 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N1 | O5 | C3 | 166.1° | 179.8° |
| O4 | N1 | C3 | C4 | 154.2° | 0.2° |
| O4 | N1 | C3 | C2 | 32.0° | 180.0° |
| O5 | N1 | C3 | C4 | 40.9° | 180.0° |
| O5 | N1 | C3 | C2 | 132.9° | 0.2° |
| N1 | C3 | C4 | O3 | 6.7° | 0.1° |
| N1 | C3 | C4 | C2 | 174.0° | 179.8° |
| N1 | C3 | C4 | C5 | 175.7° | 180.0° |
| N1 | C3 | C2 | C1 | 178.4° | 179.9° |
| N1 | C3 | C2 | H1 | 1.6° | 0.0° |
| C11 | O3 | C4 | C3 | 162.8° | 179.5° |
| O3 | C11 | C12 | C10 | 178.1° | 179.8° |
| O3 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | O3 | C4 | C5 | 14.8° | 0.5° |
| O3 | C11 | C10 | C9 | 179.3° | 180.0° |
| O3 | C11 | C10 | H2 | 0.7° | 0.0° |
| O3 | C11 | C12 | H3 | 0.5° | 0.0° |
| O3 | C4 | C3 | C5 | 177.6° | 179.9° |
| O3 | C4 | C3 | C2 | 179.3° | 179.7° |
| C4 | O3 | C11 | C12 | 87.6° | 90.2° |
| C4 | O3 | C11 | C10 | 90.7° | 90.0° |
| O3 | C4 | C5 | C6 | 176.4° | 180.0° |
| O3 | C4 | C5 | H5 | 3.6° | 0.0° |
| C4 | C3 | C2 | C1 | 4.2° | 0.3° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C4 | C3 | C2 | H1 | 175.8° | 179.7° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 4.4° | 0.0° |
| C3 | C2 | C1 | S1 | 177.9° | 180.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | F3 | 172.6° | 180.0° |
| C11 | C12 | C13 | C8 | 1.5° | 0.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.2° |
| C12 | C11 | C10 | H2 | 179.0° | 179.8° |
| C13 | C12 | C11 | C10 | 1.4° | 0.2° |
| C12 | C13 | F3 | C8 | 171.2° | 180.0° |
| C12 | C13 | C8 | C9 | 4.7° | 0.2° |
| C12 | C13 | C8 | H4 | 175.2° | 180.0° |
| C11 | C10 | C9 | H2 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 2.7° | 0.0° |
| C11 | C10 | C9 | BR1 | 174.7° | 180.0° |
| C10 | C11 | C12 | H3 | 178.6° | 179.7° |
| F3 | C13 | C8 | C9 | 176.3° | 179.8° |
| F3 | C13 | C12 | H3 | 7.4° | 0.0° |
| F3 | C13 | C8 | H4 | 3.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.3° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C13 | C8 | C9 | C10 | 5.6° | 0.2° |
| C13 | C8 | C9 | H4 | 180.0° | 179.8° |
| C13 | C8 | C9 | BR1 | 177.4° | 179.8° |
| C8 | C13 | C12 | H3 | 178.5° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.2° |
| C2 | C1 | C6 | S1 | 177.7° | 180.0° |
| C2 | C1 | S1 | O1 | 38.4° | 153.9° |
| C2 | C1 | S1 | C7 | 80.7° | 90.0° |
| C2 | C1 | S1 | O2 | 165.2° | 26.1° |
| C2 | C1 | C6 | H6 | 178.4° | 180.0° |
| C10 | C9 | C8 | BR1 | 171.8° | 180.0° |
| C10 | C9 | C8 | H4 | 174.4° | 180.0° |
| C8 | C9 | C10 | H2 | 177.4° | 180.0° |
| BR1 | C9 | C10 | H2 | 5.4° | 0.0° |
| BR1 | C9 | C8 | H4 | 2.6° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | S1 | 179.3° | 179.7° |
| C6 | C1 | S1 | O1 | 143.8° | 26.1° |
| C6 | C1 | S1 | C7 | 97.1° | 90.0° |
| C6 | C1 | S1 | O2 | 17.0° | 153.9° |
| C6 | C1 | C2 | H1 | 175.6° | 180.0° |
| C1 | C6 | C5 | H5 | 178.9° | 179.7° |
| C1 | S1 | C7 | F2 | 69.7° | 60.0° |
| C1 | S1 | O1 | C7 | 115.3° | 111.8° |
| C1 | S1 | O1 | O2 | 123.0° | 116.7° |
| C1 | S1 | C7 | O2 | 115.1° | 111.6° |
| C1 | S1 | C7 | F1 | 48.4° | 60.0° |
| S1 | C1 | C2 | H1 | 2.1° | 0.0° |
| S1 | C1 | C6 | H6 | 0.7° | 0.0° |
| C1 | S1 | C7 | H7 | 170.8° | 180.0° |
| F2 | C7 | S1 | O1 | 48.9° | 51.6° |
| F2 | C7 | S1 | F1 | 118.1° | 120.0° |
| F2 | C7 | S1 | H7 | 119.5° | 120.0° |
| F2 | C7 | S1 | O2 | 175.2° | 171.7° |
| F2 | C7 | F1 | H7 | 116.1° | 120.0° |
| O1 | S1 | C7 | O2 | 126.4° | 136.8° |
| O1 | S1 | C7 | F1 | 166.9° | 171.6° |
| O1 | S1 | C7 | H7 | 70.7° | 68.4° |
| S1 | C7 | F1 | H7 | 120.3° | 120.0° |
| O2 | S1 | C7 | F1 | 66.7° | 51.6° |
| O2 | S1 | C7 | H7 | 55.7° | 68.4° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
