0UC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| CL9 | C3 | sing | 1.74Å | 1.76Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| CL8 | C7 | sing | 1.74Å | 1.78Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.46Å | |
| C10 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.35Å | Aromatic |
| N14 | N13 | sing | 1.29Å | 1.40Å | Aromatic |
| O11 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| BR1 | C16 | sing | 1.89Å | 1.88Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | S21 | sing | 1.76Å | 1.61Å | |
| O23 | S21 | doub | 1.42Å | 1.43Å | |
| S21 | O22 | doub | 1.42Å | 1.44Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| S21 | F1 | sing | 1.61Å | 2.13Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.0° | 119.9° |
| O1 | C2 | C7 | 121.3° | 119.9° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| CL9 | C3 | C2 | 119.0° | 120.0° |
| CL9 | C3 | C4 | 118.3° | 119.9° |
| C3 | C2 | C7 | 117.7° | 120.2° |
| C2 | C3 | C4 | 122.8° | 120.1° |
| C2 | C7 | CL8 | 117.7° | 119.9° |
| C2 | C7 | C6 | 121.7° | 120.1° |
| CL8 | C7 | C6 | 120.6° | 119.9° |
| C3 | C4 | C5 | 119.1° | 119.9° |
| C3 | C4 | H2 | 120.4° | 120.1° |
| C7 | C6 | C5 | 118.9° | 119.9° |
| C7 | C6 | H3 | 120.6° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.8° |
| C4 | C5 | C10 | 119.5° | 120.0° |
| C5 | C4 | H2 | 120.4° | 120.1° |
| C6 | C5 | C10 | 120.7° | 120.1° |
| C5 | C6 | H3 | 120.5° | 120.0° |
| C5 | C10 | N14 | 127.6° | 126.3° |
| C5 | C10 | O11 | 122.3° | 126.3° |
| N14 | C10 | O11 | 110.1° | 107.5° |
| C10 | N14 | N13 | 107.7° | 109.4° |
| C10 | O11 | C12 | 106.9° | 106.3° |
| N14 | N13 | C12 | 106.5° | 109.4° |
| O11 | C12 | N13 | 108.8° | 107.4° |
| O11 | C12 | C15 | 125.4° | 126.3° |
| N13 | C12 | C15 | 125.7° | 126.3° |
| C12 | C15 | C16 | 126.2° | 120.2° |
| C12 | C15 | C20 | 114.7° | 120.2° |
| BR1 | C16 | C15 | 126.8° | 120.1° |
| BR1 | C16 | C17 | 112.6° | 120.1° |
| C16 | C15 | C20 | 119.1° | 119.7° |
| C15 | C16 | C17 | 120.5° | 119.8° |
| C15 | C20 | C19 | 120.5° | 119.9° |
| C15 | C20 | H6 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.2° |
| C16 | C17 | H4 | 120.1° | 119.9° |
| C20 | C19 | C18 | 119.9° | 120.2° |
| C20 | C19 | S21 | 121.1° | 120.0° |
| C19 | C20 | H6 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.3° |
| C18 | C17 | H4 | 120.1° | 119.9° |
| C17 | C18 | H5 | 119.9° | 119.9° |
| C18 | C19 | S21 | 119.0° | 119.9° |
| C19 | C18 | H5 | 120.0° | 119.8° |
| C19 | S21 | O23 | 108.8° | 106.4° |
| C19 | S21 | O22 | 108.4° | 106.4° |
| C19 | S21 | F1 | 44.9° | 107.3° |
| O23 | S21 | O22 | 111.8° | 123.1° |
| O23 | S21 | F1 | 84.2° | 106.4° |
| O22 | S21 | F1 | 84.3° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | CL9 | 0.2° | 0.0° |
| O1 | C2 | C3 | C7 | 179.7° | 180.0° |
| O1 | C2 | C7 | CL8 | 1.1° | 0.0° |
| O1 | C2 | C3 | C4 | 179.2° | 180.0° |
| O1 | C2 | C7 | C6 | 179.7° | 179.8° |
| CL9 | C3 | C2 | C4 | 179.4° | 180.0° |
| CL9 | C3 | C2 | C7 | 179.9° | 180.0° |
| CL9 | C3 | C4 | C5 | 179.8° | 180.0° |
| CL9 | C3 | C4 | H2 | 0.2° | 0.0° |
| C3 | C2 | C7 | CL8 | 179.2° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | O1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C2 | C7 | CL8 | C6 | 179.2° | 179.7° |
| C7 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.5° |
| C7 | C2 | O1 | H1 | 0.3° | 90.0° |
| C2 | C7 | C6 | H3 | 179.4° | 179.7° |
| CL8 | C7 | C6 | C5 | 179.8° | 179.8° |
| CL8 | C7 | C6 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | C10 | 178.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.8° | 0.5° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | C10 | 178.4° | 179.8° |
| C4 | C5 | C6 | C10 | 177.7° | 179.7° |
| C4 | C5 | C10 | N14 | 13.9° | 0.0° |
| C4 | C5 | C10 | O11 | 168.4° | 179.7° |
| C4 | C5 | C6 | H3 | 179.2° | 179.7° |
| C6 | C5 | C10 | N14 | 163.8° | 179.8° |
| C6 | C5 | C10 | O11 | 13.9° | 0.6° |
| C6 | C5 | C4 | H2 | 179.7° | 179.8° |
| C5 | C10 | N14 | O11 | 177.9° | 179.7° |
| C5 | C10 | N14 | N13 | 177.1° | 180.0° |
| C5 | C10 | O11 | C12 | 179.0° | 180.0° |
| C10 | C5 | C4 | H2 | 2.0° | 0.0° |
| C10 | C5 | C6 | H3 | 1.6° | 0.0° |
| N14 | C10 | O11 | C12 | 1.0° | 0.3° |
| C10 | N14 | N13 | C12 | 2.3° | 0.2° |
| O11 | C10 | N14 | N13 | 0.8° | 0.3° |
| C10 | O11 | C12 | N13 | 2.5° | 0.2° |
| C10 | O11 | C12 | C15 | 177.9° | 180.0° |
| N14 | N13 | C12 | O11 | 2.9° | 0.0° |
| N14 | N13 | C12 | C15 | 178.4° | 179.8° |
| O11 | C12 | N13 | C15 | 175.5° | 179.8° |
| O11 | C12 | C15 | C16 | 35.6° | 0.0° |
| O11 | C12 | C15 | C20 | 144.1° | 179.7° |
| N13 | C12 | C15 | C16 | 149.7° | 179.8° |
| N13 | C12 | C15 | C20 | 30.6° | 0.1° |
| C12 | C15 | C16 | BR1 | 1.6° | 0.1° |
| C12 | C15 | C16 | C20 | 179.7° | 179.7° |
| C12 | C15 | C16 | C17 | 179.0° | 180.0° |
| C12 | C15 | C20 | C19 | 179.0° | 179.7° |
| C12 | C15 | C20 | H6 | 1.1° | 0.0° |
| BR1 | C16 | C15 | C17 | 179.4° | 179.9° |
| BR1 | C16 | C15 | C20 | 178.7° | 179.8° |
| BR1 | C16 | C17 | C18 | 179.4° | 180.0° |
| BR1 | C16 | C17 | H4 | 0.6° | 0.0° |
| C16 | C15 | C20 | C19 | 0.7° | 0.6° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C16 | C15 | C20 | H6 | 179.2° | 179.7° |
| C20 | C15 | C16 | C17 | 0.6° | 0.3° |
| C15 | C20 | C19 | H6 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 0.3° | 0.6° |
| C15 | C20 | C19 | S21 | 178.0° | 180.0° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H5 | 179.6° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.3° |
| C20 | C19 | C18 | S21 | 178.3° | 179.4° |
| C20 | C19 | S21 | O23 | 24.3° | 42.9° |
| C20 | C19 | S21 | O22 | 146.1° | 90.0° |
| C20 | C19 | C18 | H5 | 179.7° | 179.6° |
| C20 | C19 | S21 | F1 | 84.8° | 156.4° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C17 | C18 | C19 | S21 | 178.7° | 179.8° |
| C18 | C19 | S21 | O23 | 157.4° | 136.5° |
| C18 | C19 | S21 | O22 | 35.6° | 90.6° |
| C19 | C18 | C17 | H4 | 179.5° | 180.0° |
| C18 | C19 | C20 | H6 | 179.7° | 179.7° |
| C18 | C19 | S21 | F1 | 96.9° | 23.0° |
| C19 | S21 | O23 | O22 | 119.7° | 122.9° |
| C19 | S21 | O23 | F1 | 38.2° | 114.1° |
| C19 | S21 | O22 | F1 | 38.5° | 114.2° |
| S21 | C19 | C18 | H5 | 1.3° | 0.2° |
| S21 | C19 | C20 | H6 | 2.0° | 0.3° |
| O23 | S21 | O22 | F1 | 81.5° | 122.9° |
| H4 | C17 | C18 | H5 | 0.4° | 0.1° |
