C0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | N3 | sing | 1.35Å | 1.43Å | |
| C11 | C9 | sing | 1.54Å | 1.57Å | |
| C11 | N3 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.57Å | |
| C9 | C8 | sing | 1.51Å | 1.46Å | |
| C10 | N3 | sing | 1.48Å | 1.47Å | |
| O1 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| O1 | N2 | sing | 1.21Å | 1.34Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.44Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | sing | 1.35Å | 28.82Å | |
| O3 | C13 | sing | 1.45Å | 0.00Å | |
| C13 | C14 | sing | 1.53Å | 0.00Å | |
| C13 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | F3 | sing | 1.40Å | 0.00Å | |
| C15 | F1 | sing | 1.40Å | 0.00Å | |
| C15 | F2 | sing | 1.40Å | 0.00Å | |
| C14 | F4 | sing | 1.40Å | 0.00Å | |
| C14 | F6 | sing | 1.40Å | 0.00Å | |
| C14 | F5 | sing | 1.40Å | 0.00Å | |
| C13 | H12 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | N3 | 122.6° | 120.0° |
| O2 | C12 | O3 | 92.2° | 120.0° |
| C12 | N3 | C11 | 125.1° | 134.5° |
| C12 | N3 | C10 | 123.2° | 134.5° |
| N3 | C12 | O3 | 34.1° | 120.0° |
| C9 | C11 | N3 | 88.4° | 86.1° |
| C11 | C9 | C10 | 87.9° | 86.3° |
| C11 | C9 | C8 | 109.9° | 113.7° |
| C11 | C9 | H6 | 112.6° | 113.8° |
| C9 | C11 | H10 | 114.5° | 113.8° |
| C9 | C11 | H9 | 114.5° | 113.8° |
| C11 | N3 | C10 | 95.2° | 91.0° |
| N3 | C11 | H10 | 114.5° | 113.7° |
| N3 | C11 | H9 | 114.4° | 113.7° |
| C10 | C9 | C8 | 116.4° | 113.7° |
| C9 | C10 | N3 | 88.4° | 86.2° |
| C10 | C9 | H6 | 112.6° | 113.8° |
| C9 | C10 | H8 | 114.4° | 113.8° |
| C9 | C10 | H7 | 114.4° | 113.8° |
| C9 | C8 | O1 | 116.0° | 126.5° |
| C9 | C8 | N1 | 131.7° | 126.4° |
| C8 | C9 | H6 | 114.5° | 112.9° |
| N3 | C10 | H8 | 114.4° | 113.8° |
| N3 | C10 | H7 | 114.4° | 113.8° |
| C8 | O1 | N2 | 108.3° | 110.0° |
| O1 | C8 | N1 | 112.3° | 107.1° |
| O1 | N2 | C7 | 107.4° | 110.2° |
| C8 | N1 | C7 | 102.9° | 105.6° |
| N2 | C7 | N1 | 109.2° | 107.1° |
| N2 | C7 | C4 | 125.8° | 126.5° |
| N1 | C7 | C4 | 125.0° | 126.4° |
| C7 | C4 | C3 | 120.1° | 120.1° |
| C7 | C4 | C5 | 120.6° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.7° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H4 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.2° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C1 | C6 | H5 | 119.8° | 119.9° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| H8 | C10 | H7 | 109.5° | 113.0° |
| H10 | C11 | H9 | 109.5° | 113.1° |
| C12 | O3 | C13 | 90.0° | 117.0° |
| O3 | C13 | C14 | 90.0° | 109.4° |
| O3 | C13 | C15 | 90.0° | 109.5° |
| O3 | C13 | H12 | 90.0° | 109.4° |
| C14 | C13 | C15 | 90.0° | 109.4° |
| C13 | C14 | F4 | 90.0° | 109.5° |
| C13 | C14 | F6 | 90.0° | 109.5° |
| C13 | C14 | F5 | 90.0° | 109.4° |
| C14 | C13 | H12 | 90.0° | 109.5° |
| C13 | C15 | F3 | 90.0° | 109.4° |
| C13 | C15 | F1 | 90.0° | 109.4° |
| C13 | C15 | F2 | 90.0° | 109.5° |
| C15 | C13 | H12 | 90.0° | 109.5° |
| F3 | C15 | F1 | 90.0° | 109.5° |
| F3 | C15 | F2 | 90.0° | 109.5° |
| F1 | C15 | F2 | 90.0° | 109.5° |
| F4 | C14 | F6 | 90.0° | 109.5° |
| F4 | C14 | F5 | 90.0° | 109.5° |
| F6 | C14 | F5 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | N3 | O3 | 30.1° | 179.9° |
| O2 | C12 | N3 | C11 | 43.3° | 179.7° |
| O2 | C12 | N3 | C10 | 169.5° | 0.1° |
| O2 | C12 | O3 | C13 | 90.0° | 0.1° |
| C12 | N3 | C11 | C9 | 139.8° | 155.7° |
| C12 | N3 | C11 | C10 | 137.3° | 179.7° |
| C12 | N3 | C10 | C9 | 141.0° | 155.7° |
| C12 | N3 | C10 | H8 | 24.7° | 41.3° |
| C12 | N3 | C10 | H7 | 102.8° | 90.0° |
| C12 | N3 | C11 | H10 | 104.0° | 90.0° |
| C12 | N3 | C11 | H9 | 23.6° | 41.4° |
| N3 | C12 | O3 | C13 | 90.0° | 180.0° |
| C9 | C11 | N3 | H10 | 116.3° | 114.3° |
| C9 | C11 | N3 | H9 | 116.2° | 114.3° |
| C11 | C9 | C10 | C8 | 111.3° | 114.3° |
| C11 | C9 | C10 | H6 | 113.7° | 114.5° |
| C11 | C9 | C8 | H6 | 127.9° | 131.7° |
| C9 | C11 | N3 | C10 | 2.5° | 24.6° |
| C11 | C9 | C8 | O1 | 92.2° | 36.7° |
| C11 | C9 | C8 | N1 | 84.5° | 143.4° |
| C11 | C9 | C10 | H8 | 113.9° | 138.0° |
| C11 | C9 | C10 | H7 | 118.6° | 90.7° |
| C9 | C11 | H10 | H9 | 130.1° | 131.8° |
| N3 | C11 | C9 | C8 | 115.0° | 90.7° |
| N3 | C11 | C9 | H6 | 116.0° | 138.0° |
| C11 | N3 | C10 | H8 | 113.7° | 139.0° |
| C11 | N3 | C10 | H7 | 118.8° | 89.7° |
| N3 | C11 | H10 | H9 | 130.0° | 131.7° |
| C11 | N3 | C12 | O3 | 73.4° | 0.4° |
| C10 | C9 | C8 | H6 | 134.2° | 131.7° |
| C9 | C10 | N3 | H8 | 116.3° | 114.3° |
| C9 | C10 | N3 | H7 | 116.2° | 114.3° |
| C10 | C9 | C8 | O1 | 169.9° | 59.9° |
| C10 | C9 | C8 | N1 | 13.4° | 120.0° |
| C9 | C10 | H8 | H7 | 130.0° | 131.7° |
| C10 | C9 | C11 | H10 | 118.6° | 90.7° |
| C10 | C9 | C11 | H9 | 113.9° | 137.9° |
| C8 | C9 | C10 | N3 | 108.9° | 90.7° |
| C9 | C8 | O1 | N1 | 177.3° | 179.9° |
| C9 | C8 | O1 | N2 | 176.9° | 180.0° |
| C9 | C8 | N1 | C7 | 176.4° | 180.0° |
| C8 | C9 | C10 | H8 | 134.8° | 23.7° |
| C8 | C9 | C10 | H7 | 7.3° | 155.0° |
| C8 | C9 | C11 | H10 | 1.2° | 155.0° |
| C8 | C9 | C11 | H9 | 128.7° | 23.5° |
| N3 | C10 | C9 | H6 | 116.1° | 138.1° |
| N3 | C10 | H8 | H7 | 130.0° | 131.7° |
| C10 | N3 | C11 | H10 | 118.8° | 89.7° |
| C10 | N3 | C11 | H9 | 113.7° | 138.9° |
| C10 | N3 | C12 | O3 | 160.4° | 180.0° |
| C8 | O1 | N2 | C7 | 0.2° | 0.0° |
| O1 | C8 | N1 | C7 | 0.4° | 0.1° |
| O1 | C8 | C9 | H6 | 35.7° | 168.4° |
| N2 | O1 | C8 | N1 | 0.4° | 0.0° |
| O1 | N2 | C7 | N1 | 0.0° | 0.0° |
| O1 | N2 | C7 | C4 | 178.0° | 180.0° |
| C8 | N1 | C7 | N2 | 0.2° | 0.1° |
| C8 | N1 | C7 | C4 | 177.8° | 180.0° |
| N1 | C8 | C9 | H6 | 147.6° | 11.7° |
| N2 | C7 | N1 | C4 | 178.0° | 180.0° |
| N2 | C7 | C4 | C3 | 3.4° | 0.1° |
| N2 | C7 | C4 | C5 | 175.2° | 179.8° |
| N1 | C7 | C4 | C3 | 174.2° | 180.0° |
| N1 | C7 | C4 | C5 | 7.2° | 0.2° |
| C7 | C4 | C3 | C5 | 178.6° | 179.8° |
| C7 | C4 | C3 | C2 | 179.0° | 179.8° |
| C7 | C4 | C5 | C6 | 178.8° | 179.7° |
| C7 | C4 | C3 | H3 | 1.0° | 0.2° |
| C7 | C4 | C5 | H4 | 1.2° | 0.2° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| H5 | C6 | C1 | H1 | 0.1° | 0.0° |
| H5 | C6 | C5 | H4 | 0.1° | 0.1° |
| H6 | C9 | C10 | H8 | 0.2° | 107.6° |
| H6 | C9 | C10 | H7 | 127.7° | 23.8° |
| H6 | C9 | C11 | H10 | 127.7° | 23.7° |
| H6 | C9 | C11 | H9 | 0.2° | 107.7° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C12 | O3 | C13 | C14 | 90.0° | 90.1° |
| C12 | O3 | C13 | C15 | 90.0° | 150.0° |
| C12 | O3 | C13 | H12 | 90.0° | 29.9° |
| O3 | C13 | C14 | C15 | 90.0° | 120.0° |
| O3 | C13 | C14 | H12 | 90.0° | 120.0° |
| O3 | C13 | C15 | H12 | 90.0° | 120.0° |
| O3 | C13 | C15 | F3 | 90.0° | 60.0° |
| O3 | C13 | C15 | F1 | 90.0° | 180.0° |
| O3 | C13 | C15 | F2 | 90.0° | 60.0° |
| O3 | C13 | C14 | F4 | 90.0° | 60.0° |
| O3 | C13 | C14 | F6 | 90.0° | 180.0° |
| O3 | C13 | C14 | F5 | 90.0° | 60.0° |
| C14 | C13 | C15 | H12 | 90.0° | 120.1° |
| C14 | C13 | C15 | F3 | 90.0° | 180.0° |
| C14 | C13 | C15 | F1 | 90.0° | 60.1° |
| C14 | C13 | C15 | F2 | 90.0° | 60.0° |
| C13 | C14 | F4 | F6 | 90.0° | 120.0° |
| C13 | C14 | F4 | F5 | 90.0° | 120.0° |
| C13 | C14 | F6 | F5 | 90.0° | 119.9° |
| C13 | C15 | F3 | F1 | 90.0° | 119.9° |
| C13 | C15 | F3 | F2 | 90.0° | 120.0° |
| C13 | C15 | F1 | F2 | 90.0° | 120.1° |
| C15 | C13 | C14 | F4 | 90.0° | 60.0° |
| C15 | C13 | C14 | F6 | 90.0° | 60.1° |
| C15 | C13 | C14 | F5 | 90.0° | 180.0° |
| F3 | C15 | F1 | F2 | 90.0° | 120.0° |
| F3 | C15 | C13 | H12 | 90.0° | 60.0° |
| F1 | C15 | C13 | H12 | 90.0° | 60.0° |
| F2 | C15 | C13 | H12 | 90.0° | 180.0° |
| F4 | C14 | F6 | F5 | 90.0° | 120.0° |
| F4 | C14 | C13 | H12 | 90.0° | 180.0° |
| F6 | C14 | C13 | H12 | 90.0° | 60.0° |
| F5 | C14 | C13 | H12 | 90.0° | 59.9° |
