0UA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| CL9 | C3 | sing | 1.74Å | 1.74Å | |
| CL8 | C7 | sing | 1.74Å | 1.76Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| 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 | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.34Å | Aromatic |
| N14 | N13 | sing | 1.29Å | 1.41Å | Aromatic |
| O11 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.47Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | S21 | sing | 1.76Å | 1.60Å | |
| S21 | O23 | doub | 1.42Å | 1.45Å | |
| 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 | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| S21 | F1 | sing | 1.61Å | 1.67Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.8° | 120.0° |
| O1 | C2 | C7 | 122.0° | 119.9° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| CL9 | C3 | C2 | 119.6° | 119.9° |
| CL9 | C3 | C4 | 116.1° | 119.9° |
| CL8 | C7 | C2 | 119.2° | 120.0° |
| CL8 | C7 | C6 | 118.8° | 120.0° |
| C3 | C2 | C7 | 116.2° | 120.2° |
| C2 | C3 | C4 | 124.3° | 120.1° |
| C2 | C7 | C6 | 122.0° | 120.0° |
| C3 | C4 | C5 | 117.7° | 119.9° |
| C3 | C4 | H2 | 121.2° | 120.1° |
| C7 | C6 | C5 | 118.8° | 119.9° |
| C7 | C6 | H3 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | C10 | 118.2° | 120.0° |
| C5 | C4 | H2 | 121.1° | 120.1° |
| C6 | C5 | C10 | 120.9° | 120.1° |
| C5 | C6 | H3 | 120.6° | 120.1° |
| C5 | C10 | N14 | 127.1° | 126.3° |
| C5 | C10 | O11 | 122.5° | 126.3° |
| N14 | C10 | O11 | 110.4° | 107.4° |
| C10 | N14 | N13 | 106.9° | 109.4° |
| C10 | O11 | C12 | 106.6° | 106.3° |
| N14 | N13 | C12 | 106.5° | 109.4° |
| O11 | C12 | N13 | 109.7° | 107.5° |
| O11 | C12 | C15 | 124.0° | 126.3° |
| N13 | C12 | C15 | 126.4° | 126.3° |
| C12 | C15 | C16 | 117.9° | 120.1° |
| C12 | C15 | C20 | 118.2° | 120.1° |
| C15 | C16 | C17 | 116.5° | 119.8° |
| C16 | C15 | C20 | 123.9° | 119.7° |
| C15 | C16 | H4 | 121.8° | 120.1° |
| C16 | C17 | C18 | 120.8° | 120.1° |
| C17 | C16 | H4 | 121.8° | 120.0° |
| C16 | C17 | H5 | 119.6° | 120.0° |
| C15 | C20 | C19 | 119.3° | 119.8° |
| C15 | C20 | H7 | 120.3° | 120.1° |
| C17 | C18 | C19 | 120.8° | 120.3° |
| C18 | C17 | H5 | 119.6° | 119.9° |
| C17 | C18 | H6 | 119.6° | 119.9° |
| C20 | C19 | C18 | 118.6° | 120.2° |
| C20 | C19 | S21 | 120.0° | 119.9° |
| C19 | C20 | H7 | 120.4° | 120.1° |
| C18 | C19 | S21 | 121.3° | 119.9° |
| C19 | C18 | H6 | 119.6° | 119.9° |
| C19 | S21 | O23 | 103.1° | 106.4° |
| C19 | S21 | O22 | 108.9° | 106.4° |
| C19 | S21 | F1 | 71.3° | 107.2° |
| O23 | S21 | O22 | 109.7° | 123.1° |
| O23 | S21 | F1 | 59.3° | 106.4° |
| O22 | S21 | F1 | 168.0° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | CL9 | 0.4° | 0.0° |
| O1 | C2 | C7 | CL8 | 0.3° | 0.0° |
| O1 | C2 | C3 | C7 | 179.6° | 179.7° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C7 | C6 | 179.8° | 179.7° |
| CL9 | C3 | C2 | C4 | 179.8° | 180.0° |
| CL9 | C3 | C2 | C7 | 180.0° | 179.7° |
| CL9 | C3 | C4 | C5 | 179.9° | 180.0° |
| CL9 | C3 | C4 | H2 | 0.1° | 0.1° |
| CL8 | C7 | C2 | C3 | 179.9° | 179.7° |
| CL8 | C7 | C2 | C6 | 179.9° | 179.7° |
| CL8 | C7 | C6 | C5 | 179.8° | 179.8° |
| CL8 | C7 | C6 | H3 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.6° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | O1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C7 | C6 | C5 | 0.3° | 0.5° |
| C7 | C2 | O1 | H1 | 0.5° | 90.3° |
| C2 | C7 | C6 | H3 | 179.7° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C10 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.2° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | C10 | 179.6° | 179.7° |
| C4 | C5 | C6 | C10 | 179.2° | 179.9° |
| C4 | C5 | C10 | N14 | 20.9° | 0.1° |
| C4 | C5 | C10 | O11 | 157.8° | 179.7° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C6 | C5 | C10 | N14 | 159.9° | 180.0° |
| C6 | C5 | C10 | O11 | 21.4° | 0.3° |
| C6 | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C10 | N14 | O11 | 178.8° | 179.7° |
| C5 | C10 | N14 | N13 | 179.2° | 180.0° |
| C5 | C10 | O11 | C12 | 179.6° | 179.9° |
| C10 | C5 | C4 | H2 | 0.4° | 0.1° |
| C10 | C5 | C6 | H3 | 0.4° | 0.1° |
| N14 | C10 | O11 | C12 | 0.8° | 0.2° |
| C10 | N14 | N13 | C12 | 0.1° | 0.2° |
| O11 | C10 | N14 | N13 | 0.4° | 0.2° |
| C10 | O11 | C12 | N13 | 0.8° | 0.1° |
| C10 | O11 | C12 | C15 | 179.5° | 179.9° |
| N14 | N13 | C12 | O11 | 0.6° | 0.0° |
| N14 | N13 | C12 | C15 | 179.8° | 179.9° |
| O11 | C12 | N13 | C15 | 179.6° | 179.9° |
| O11 | C12 | C15 | C16 | 23.4° | 0.3° |
| O11 | C12 | C15 | C20 | 157.1° | 180.0° |
| N13 | C12 | C15 | C16 | 156.2° | 179.6° |
| N13 | C12 | C15 | C20 | 23.4° | 0.1° |
| C12 | C15 | C16 | C20 | 179.5° | 179.7° |
| C12 | C15 | C16 | C17 | 179.7° | 180.0° |
| C12 | C15 | C20 | C19 | 178.7° | 179.7° |
| C12 | C15 | C16 | H4 | 0.3° | 0.1° |
| C12 | C15 | C20 | H7 | 1.3° | 0.1° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C20 | C19 | 1.8° | 0.6° |
| C15 | C16 | C17 | H5 | 179.5° | 180.0° |
| C16 | C15 | C20 | H7 | 178.2° | 179.7° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C16 | C17 | C18 | H6 | 179.4° | 180.0° |
| C15 | C20 | C19 | H7 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 2.7° | 0.6° |
| C15 | C20 | C19 | S21 | 179.7° | 179.6° |
| C20 | C15 | C16 | H4 | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 2.2° | 0.2° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | S21 | 179.1° | 180.0° |
| C18 | C17 | C16 | H4 | 179.5° | 179.9° |
| C20 | C19 | C18 | S21 | 176.9° | 179.8° |
| C20 | C19 | S21 | O23 | 83.0° | 89.8° |
| C20 | C19 | S21 | O22 | 160.6° | 43.1° |
| C20 | C19 | C18 | H6 | 177.8° | 179.8° |
| C20 | C19 | S21 | F1 | 32.2° | 156.7° |
| C18 | C19 | S21 | O23 | 93.9° | 90.0° |
| C18 | C19 | S21 | O22 | 22.6° | 137.1° |
| C19 | C18 | C17 | H5 | 179.4° | 180.0° |
| C18 | C19 | C20 | H7 | 177.3° | 179.8° |
| C18 | C19 | S21 | F1 | 144.7° | 23.5° |
| C19 | S21 | O23 | O22 | 115.9° | 123.0° |
| C19 | S21 | O23 | F1 | 58.6° | 114.1° |
| C19 | S21 | O22 | F1 | 88.8° | 114.2° |
| S21 | C19 | C18 | H6 | 0.9° | 0.0° |
| S21 | C19 | C20 | H7 | 0.3° | 0.0° |
| O23 | S21 | O22 | F1 | 23.4° | 122.9° |
| H4 | C16 | C17 | H5 | 0.5° | 0.0° |
| H5 | C17 | C18 | H6 | 0.6° | 0.0° |
