0KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.80Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| O4 | S2 | doub | 1.42Å | 1.45Å | |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| F4 | C19 | sing | 1.40Å | 1.37Å | |
| C3 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| S2 | N1 | sing | 1.66Å | 1.77Å | |
| S2 | O5 | doub | 1.42Å | 1.44Å | |
| N1 | C6 | sing | 1.40Å | 1.44Å | |
| C6 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C18 | sing | 1.43Å | 1.44Å | |
| C19 | F5 | sing | 1.40Å | 1.36Å | |
| C19 | C18 | sing | 1.53Å | 1.57Å | |
| C19 | F6 | sing | 1.40Å | 1.37Å | |
| C1 | C18 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.59Å | |
| C4 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | F8 | sing | 1.40Å | 1.38Å | |
| C20 | F7 | sing | 1.40Å | 1.36Å | |
| C20 | F9 | sing | 1.40Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C10 | 118.7° | 120.0° |
| C11 | C13 | C12 | 121.9° | 120.0° |
| C13 | C11 | H7 | 120.7° | 120.0° |
| C11 | C13 | H9 | 119.1° | 120.0° |
| C11 | C10 | C8 | 120.2° | 120.0° |
| C11 | C10 | H6 | 119.9° | 120.0° |
| C10 | C11 | H7 | 120.6° | 120.0° |
| C13 | C12 | C9 | 119.3° | 120.0° |
| C13 | C12 | H8 | 120.4° | 120.0° |
| C12 | C13 | H9 | 119.0° | 120.0° |
| C10 | C8 | C9 | 120.4° | 120.0° |
| C10 | C8 | S2 | 119.4° | 120.0° |
| C8 | C10 | H6 | 119.9° | 120.0° |
| C12 | C9 | C8 | 119.5° | 120.0° |
| C12 | C9 | H5 | 120.2° | 120.0° |
| C9 | C12 | H8 | 120.3° | 120.0° |
| C9 | C8 | S2 | 120.1° | 120.0° |
| C8 | C9 | H5 | 120.3° | 120.0° |
| C8 | S2 | O4 | 109.3° | 106.4° |
| C8 | S2 | N1 | 111.3° | 107.2° |
| C8 | S2 | O5 | 108.9° | 106.4° |
| C7 | N1 | S2 | 110.9° | 120.0° |
| C7 | N1 | C6 | 107.4° | 120.0° |
| N1 | C7 | H10 | 109.5° | 109.5° |
| N1 | C7 | H11 | 109.5° | 109.5° |
| N1 | C7 | H12 | 109.5° | 109.5° |
| O4 | S2 | N1 | 106.4° | 106.4° |
| O4 | S2 | O5 | 115.6° | 123.1° |
| C3 | C5 | C6 | 120.9° | 119.9° |
| C5 | C3 | C1 | 121.7° | 120.1° |
| C5 | C3 | H2 | 119.1° | 120.0° |
| C3 | C5 | H4 | 119.5° | 120.0° |
| C5 | C6 | N1 | 124.5° | 120.1° |
| C5 | C6 | C4 | 117.8° | 119.9° |
| C6 | C5 | H4 | 119.5° | 120.1° |
| F4 | C19 | F5 | 107.6° | 109.5° |
| F4 | C19 | C18 | 110.6° | 109.5° |
| F4 | C19 | F6 | 106.9° | 109.5° |
| C3 | C1 | C18 | 119.3° | 119.9° |
| C3 | C1 | C2 | 117.1° | 120.2° |
| C1 | C3 | H2 | 119.1° | 120.0° |
| N1 | S2 | O5 | 105.3° | 106.4° |
| S2 | N1 | C6 | 122.4° | 120.0° |
| N1 | C6 | C4 | 117.7° | 120.1° |
| C6 | C4 | C2 | 121.1° | 119.9° |
| C6 | C4 | H3 | 119.4° | 120.1° |
| O1 | C18 | C19 | 105.6° | 109.5° |
| O1 | C18 | C1 | 110.8° | 109.4° |
| O1 | C18 | C20 | 103.1° | 109.5° |
| C18 | O1 | H13 | 109.5° | 114.0° |
| F5 | C19 | C18 | 111.6° | 109.5° |
| F5 | C19 | F6 | 107.0° | 109.5° |
| C18 | C19 | F6 | 112.8° | 109.5° |
| C19 | C18 | C1 | 110.7° | 109.4° |
| C19 | C18 | C20 | 114.7° | 109.5° |
| C18 | C1 | C2 | 123.6° | 119.9° |
| C1 | C18 | C20 | 111.5° | 109.5° |
| C1 | C2 | C4 | 121.3° | 120.0° |
| C1 | C2 | H1 | 119.3° | 120.0° |
| C18 | C20 | F8 | 111.0° | 109.5° |
| C18 | C20 | F7 | 111.0° | 109.5° |
| C18 | C20 | F9 | 112.8° | 109.5° |
| C4 | C2 | H1 | 119.4° | 120.0° |
| C2 | C4 | H3 | 119.4° | 120.0° |
| F8 | C20 | F7 | 108.9° | 109.4° |
| F8 | C20 | F9 | 107.1° | 109.5° |
| F7 | C20 | F9 | 105.7° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C10 | H7 | 180.0° | 179.7° |
| C11 | C13 | C12 | H9 | 180.0° | 179.8° |
| C13 | C11 | C10 | C8 | 0.1° | 0.0° |
| C11 | C13 | C12 | C9 | 0.0° | 0.5° |
| C13 | C11 | C10 | H6 | 179.9° | 180.0° |
| C11 | C13 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C13 | C12 | 0.1° | 0.2° |
| C11 | C10 | C8 | H6 | 180.0° | 180.0° |
| C11 | C10 | C8 | C9 | 0.0° | 0.0° |
| C11 | C10 | C8 | S2 | 179.6° | 179.7° |
| C10 | C11 | C13 | H9 | 179.9° | 179.9° |
| C13 | C12 | C9 | H8 | 180.0° | 179.5° |
| C13 | C12 | C9 | C8 | 0.1° | 0.5° |
| C13 | C12 | C9 | H5 | 179.9° | 179.4° |
| C12 | C13 | C11 | H7 | 179.9° | 180.0° |
| C10 | C8 | C9 | C12 | 0.1° | 0.2° |
| C10 | C8 | C9 | S2 | 179.6° | 179.8° |
| C10 | C8 | S2 | O4 | 25.2° | 150.6° |
| C10 | C8 | S2 | N1 | 92.0° | 95.8° |
| C10 | C8 | S2 | O5 | 152.4° | 17.8° |
| C10 | C8 | C9 | H5 | 179.9° | 179.7° |
| C8 | C10 | C11 | H7 | 179.9° | 179.7° |
| C12 | C9 | C8 | H5 | 180.0° | 179.9° |
| C12 | C9 | C8 | S2 | 179.5° | 180.0° |
| C9 | C12 | C13 | H9 | 180.0° | 179.7° |
| C9 | C8 | S2 | O4 | 154.3° | 29.1° |
| C9 | C8 | S2 | N1 | 88.5° | 84.4° |
| C9 | C8 | S2 | O5 | 27.2° | 162.0° |
| C9 | C8 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C12 | H8 | 179.9° | 180.0° |
| C8 | S2 | N1 | C7 | 78.5° | 85.0° |
| C8 | S2 | O4 | N1 | 120.2° | 114.1° |
| C8 | S2 | O4 | O5 | 123.3° | 122.9° |
| C8 | S2 | N1 | O5 | 117.9° | 113.6° |
| C8 | S2 | N1 | C6 | 49.9° | 95.0° |
| S2 | C8 | C9 | H5 | 0.5° | 0.1° |
| S2 | C8 | C10 | H6 | 0.4° | 0.2° |
| C7 | N1 | S2 | O4 | 40.5° | 28.5° |
| C7 | N1 | C6 | C5 | 19.9° | 64.5° |
| C7 | N1 | S2 | C6 | 128.4° | 180.0° |
| C7 | N1 | S2 | O5 | 163.7° | 161.4° |
| C7 | N1 | C6 | C4 | 160.7° | 115.2° |
| N1 | C7 | H10 | H11 | 120.0° | 120.0° |
| N1 | C7 | H10 | H12 | 120.0° | 120.0° |
| N1 | C7 | H11 | H12 | 120.0° | 120.0° |
| O4 | S2 | N1 | O5 | 123.2° | 132.9° |
| O4 | S2 | N1 | C6 | 168.9° | 151.5° |
| C3 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C3 | C1 | H2 | 180.0° | 180.0° |
| C3 | C5 | C6 | N1 | 179.5° | 180.0° |
| C3 | C5 | C6 | C4 | 0.2° | 0.4° |
| C5 | C3 | C1 | C18 | 179.8° | 179.9° |
| C5 | C3 | C1 | C2 | 0.0° | 0.3° |
| C6 | C5 | C3 | C1 | 0.1° | 0.1° |
| C5 | C6 | N1 | S2 | 109.9° | 115.5° |
| C5 | C6 | N1 | C4 | 179.3° | 179.6° |
| C5 | C6 | C4 | C2 | 0.1° | 0.3° |
| C6 | C5 | C3 | H2 | 179.9° | 179.9° |
| C5 | C6 | C4 | H3 | 179.9° | 179.7° |
| F4 | C19 | C18 | O1 | 60.9° | 60.0° |
| F4 | C19 | F5 | C18 | 121.5° | 120.0° |
| F4 | C19 | F5 | F6 | 114.6° | 120.0° |
| F4 | C19 | C18 | F6 | 119.6° | 120.0° |
| F4 | C19 | C18 | C1 | 59.1° | 180.0° |
| F4 | C19 | C18 | C20 | 173.6° | 60.0° |
| C3 | C1 | C18 | O1 | 20.5° | 178.8° |
| C3 | C1 | C18 | C19 | 96.3° | 61.3° |
| C3 | C1 | C18 | C2 | 179.8° | 179.6° |
| C3 | C1 | C18 | C20 | 134.8° | 58.8° |
| C3 | C1 | C2 | C4 | 0.1° | 0.4° |
| C3 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C3 | C5 | H4 | 179.9° | 180.0° |
| S2 | N1 | C6 | C4 | 69.4° | 64.8° |
| S2 | N1 | C7 | H10 | 180.0° | 90.0° |
| S2 | N1 | C7 | H11 | 60.0° | 30.0° |
| S2 | N1 | C7 | H12 | 60.0° | 150.0° |
| O5 | S2 | N1 | C6 | 68.0° | 18.6° |
| N1 | C6 | C4 | C2 | 179.5° | 180.0° |
| N1 | C6 | C4 | H3 | 0.5° | 0.0° |
| N1 | C6 | C5 | H4 | 0.5° | 0.0° |
| C6 | N1 | C7 | H10 | 43.9° | 90.0° |
| C6 | N1 | C7 | H11 | 76.0° | 150.0° |
| C6 | N1 | C7 | H12 | 164.0° | 30.0° |
| C6 | C4 | C2 | C1 | 0.0° | 0.0° |
| C6 | C4 | C2 | H3 | 180.0° | 180.0° |
| C6 | C4 | C2 | H1 | 180.0° | 180.0° |
| C4 | C6 | C5 | H4 | 179.9° | 179.7° |
| O1 | C18 | C19 | F5 | 58.9° | 180.0° |
| O1 | C18 | C19 | C1 | 120.0° | 119.9° |
| O1 | C18 | C19 | C20 | 112.8° | 120.0° |
| O1 | C18 | C19 | F6 | 179.5° | 59.9° |
| O1 | C18 | C1 | C20 | 114.2° | 120.0° |
| O1 | C18 | C1 | C2 | 159.7° | 0.8° |
| O1 | C18 | C20 | F8 | 61.8° | 65.5° |
| O1 | C18 | C20 | F7 | 59.5° | 54.4° |
| O1 | C18 | C20 | F9 | 177.9° | 174.4° |
| F5 | C19 | C18 | F6 | 120.6° | 120.0° |
| F5 | C19 | C18 | C1 | 178.9° | 60.1° |
| F5 | C19 | C18 | C20 | 53.8° | 60.0° |
| C19 | C18 | C1 | C20 | 129.0° | 120.0° |
| C19 | C18 | C1 | C2 | 83.5° | 119.1° |
| C19 | C18 | C20 | F8 | 176.1° | 174.4° |
| C19 | C18 | C20 | F7 | 54.8° | 65.6° |
| C19 | C18 | C20 | F9 | 63.6° | 54.4° |
| C19 | C18 | O1 | H13 | 180.0° | 180.0° |
| F6 | C19 | C18 | C1 | 60.5° | 60.0° |
| F6 | C19 | C18 | C20 | 66.7° | 180.0° |
| C18 | C1 | C2 | C4 | 179.9° | 180.0° |
| C1 | C18 | C20 | F8 | 57.1° | 54.4° |
| C1 | C18 | C20 | F7 | 178.4° | 174.4° |
| C1 | C18 | C20 | F9 | 63.2° | 65.6° |
| C18 | C1 | C2 | H1 | 0.1° | 0.1° |
| C18 | C1 | C3 | H2 | 0.2° | 0.1° |
| C1 | C18 | O1 | H13 | 60.1° | 60.1° |
| C2 | C1 | C18 | C20 | 45.5° | 120.9° |
| C1 | C2 | C4 | H1 | 180.0° | 180.0° |
| C2 | C1 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C4 | H3 | 180.0° | 180.0° |
| C18 | C20 | F8 | F7 | 122.5° | 120.0° |
| C18 | C20 | F8 | F9 | 123.6° | 120.0° |
| C18 | C20 | F7 | F9 | 122.7° | 120.0° |
| C20 | C18 | O1 | H13 | 59.3° | 60.0° |
| F8 | C20 | F7 | F9 | 114.8° | 120.0° |
| H1 | C2 | C4 | H3 | 0.0° | 0.0° |
| H2 | C3 | C5 | H4 | 0.1° | 0.0° |
| H5 | C9 | C12 | H8 | 0.1° | 0.1° |
| H6 | C10 | C11 | H7 | 0.1° | 0.3° |
| H7 | C11 | C13 | H9 | 0.1° | 0.2° |
| H8 | C12 | C13 | H9 | 0.0° | 0.2° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
