9PC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.47Å | 1.51Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| F | C2 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C13 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.68Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| N2 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.31Å | 1.35Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.40Å | 1.48Å | Aromatic |
| C7 | N1 | doub | 1.28Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.79Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.8° | 120.0° |
| O | C | N | 121.5° | 120.0° |
| C1 | C | N | 117.7° | 120.0° |
| C | C1 | C2 | 122.7° | 120.1° |
| C | C1 | C13 | 120.5° | 120.2° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| F | C2 | C1 | 120.3° | 120.1° |
| F | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C13 | 116.8° | 119.7° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C13 | F1 | 119.8° | 120.2° |
| C1 | C13 | C5 | 119.0° | 119.7° |
| C2 | C3 | C4 | 122.7° | 120.2° |
| C2 | C3 | H4 | 118.7° | 119.9° |
| F1 | C13 | C5 | 121.2° | 120.1° |
| C13 | C5 | C4 | 119.9° | 120.1° |
| C13 | C5 | O1 | 120.7° | 119.9° |
| C3 | C4 | C5 | 121.4° | 120.3° |
| C4 | C3 | H4 | 118.6° | 119.9° |
| C3 | C4 | H5 | 119.3° | 119.8° |
| C9 | S | C7 | 91.4° | 90.4° |
| S | C9 | N2 | 127.6° | 131.1° |
| S | C9 | C8 | 111.8° | 108.1° |
| S | C7 | C6 | 119.4° | 124.8° |
| S | C7 | N1 | 111.7° | 110.5° |
| C4 | C5 | O1 | 119.4° | 119.9° |
| C5 | C4 | H5 | 119.3° | 119.9° |
| C5 | O1 | C6 | 117.4° | 117.0° |
| C9 | N2 | C10 | 119.1° | 122.0° |
| N2 | C9 | C8 | 120.6° | 120.8° |
| N2 | C10 | C11 | 122.1° | 120.8° |
| N2 | C10 | H8 | 118.9° | 119.6° |
| O1 | C6 | C7 | 114.1° | 109.5° |
| O1 | C6 | H6 | 108.3° | 109.5° |
| O1 | C6 | H7 | 108.3° | 109.5° |
| C6 | C7 | N1 | 128.9° | 124.7° |
| C7 | C6 | H6 | 108.3° | 109.4° |
| C7 | C6 | H7 | 108.3° | 109.4° |
| C9 | C8 | N1 | 110.2° | 113.0° |
| C9 | C8 | C12 | 118.3° | 117.9° |
| C7 | N1 | C8 | 114.9° | 118.0° |
| C10 | C11 | C12 | 120.6° | 119.7° |
| C10 | C11 | CL | 122.4° | 120.2° |
| C11 | C10 | H8 | 118.9° | 119.6° |
| N1 | C8 | C12 | 131.5° | 129.1° |
| C8 | C12 | C11 | 119.2° | 118.8° |
| C8 | C12 | H1 | 120.4° | 120.6° |
| C12 | C11 | CL | 116.9° | 120.2° |
| C11 | C12 | H1 | 120.4° | 120.6° |
| H2 | N | H3 | 120.0° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N | 179.7° | 180.0° |
| O | C | C1 | C2 | 78.6° | 90.0° |
| O | C | C1 | C13 | 102.1° | 90.0° |
| O | C | N | H2 | 0.0° | 179.9° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | F | 0.3° | 0.0° |
| C | C1 | C2 | C13 | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 179.0° | 180.0° |
| C | C1 | C13 | F1 | 1.2° | 0.3° |
| C | C1 | C13 | C5 | 179.0° | 179.9° |
| C1 | C | N | H2 | 179.7° | 0.1° |
| C1 | C | N | H3 | 0.3° | 180.0° |
| N | C | C1 | C2 | 101.7° | 90.0° |
| N | C | C1 | C13 | 77.6° | 90.0° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| F | C2 | C1 | C3 | 179.3° | 180.0° |
| F | C2 | C1 | C13 | 179.7° | 180.0° |
| F | C2 | C3 | C4 | 179.7° | 180.0° |
| F | C2 | C3 | H4 | 0.3° | 0.0° |
| C2 | C1 | C13 | F1 | 179.4° | 179.7° |
| C2 | C1 | C13 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H4 | 179.7° | 180.0° |
| C13 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C13 | F1 | C5 | 179.8° | 179.7° |
| C1 | C13 | C5 | C4 | 0.4° | 0.1° |
| C1 | C13 | C5 | O1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| F1 | C13 | C5 | C4 | 179.4° | 179.8° |
| F1 | C13 | C5 | O1 | 0.1° | 0.3° |
| C13 | C5 | C4 | C3 | 0.4° | 0.1° |
| C13 | C5 | C4 | O1 | 179.3° | 179.9° |
| C13 | C5 | O1 | C6 | 148.8° | 180.0° |
| C13 | C5 | C4 | H5 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 179.7° | 180.0° |
| S | C9 | N2 | C8 | 179.8° | 179.9° |
| S | C9 | N2 | C10 | 180.0° | 179.1° |
| C9 | S | C7 | C6 | 180.0° | 180.0° |
| C9 | S | C7 | N1 | 0.5° | 0.0° |
| S | C9 | C8 | N1 | 0.8° | 0.1° |
| S | C9 | C8 | C12 | 180.0° | 179.4° |
| C7 | S | C9 | N2 | 179.6° | 180.0° |
| S | C7 | C6 | O1 | 37.1° | 89.9° |
| S | C7 | C6 | N1 | 179.4° | 179.9° |
| C7 | S | C9 | C8 | 0.2° | 0.0° |
| S | C7 | N1 | C8 | 1.1° | 0.0° |
| S | C7 | C6 | H6 | 157.8° | 150.0° |
| S | C7 | C6 | H7 | 83.6° | 30.1° |
| C4 | C5 | O1 | C6 | 30.4° | 0.0° |
| C5 | C4 | C3 | H4 | 179.6° | 179.9° |
| C5 | O1 | C6 | C7 | 166.8° | 180.0° |
| O1 | C5 | C4 | H5 | 0.3° | 0.0° |
| C5 | O1 | C6 | H6 | 72.5° | 60.0° |
| C5 | O1 | C6 | H7 | 46.1° | 60.0° |
| C9 | N2 | C10 | C11 | 0.1° | 0.7° |
| N2 | C9 | C8 | N1 | 179.0° | 180.0° |
| N2 | C9 | C8 | C12 | 0.2° | 0.6° |
| C9 | N2 | C10 | H8 | 179.9° | 179.4° |
| C10 | N2 | C9 | C8 | 0.2° | 1.0° |
| N2 | C10 | C11 | H8 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 0.0° | 0.0° |
| N2 | C10 | C11 | CL | 179.9° | 179.7° |
| O1 | C6 | C7 | H6 | 120.7° | 120.0° |
| O1 | C6 | C7 | H7 | 120.7° | 120.0° |
| O1 | C6 | C7 | N1 | 142.3° | 90.0° |
| O1 | C6 | H6 | H7 | 117.9° | 120.0° |
| C6 | C7 | N1 | C8 | 179.4° | 179.9° |
| C7 | C6 | H6 | H7 | 117.8° | 119.9° |
| C9 | C8 | N1 | C7 | 1.2° | 0.0° |
| C9 | C8 | N1 | C12 | 179.0° | 179.3° |
| C9 | C8 | C12 | C11 | 0.0° | 0.0° |
| C9 | C8 | C12 | H1 | 180.0° | 180.0° |
| C7 | N1 | C8 | C12 | 179.8° | 179.3° |
| N1 | C7 | C6 | H6 | 21.6° | 30.0° |
| N1 | C7 | C6 | H7 | 97.0° | 150.0° |
| C10 | C11 | C12 | C8 | 0.1° | 0.3° |
| C10 | C11 | C12 | CL | 179.8° | 179.7° |
| C10 | C11 | C12 | H1 | 179.9° | 179.7° |
| N1 | C8 | C12 | C11 | 178.9° | 179.3° |
| N1 | C8 | C12 | H1 | 1.1° | 0.7° |
| C8 | C12 | C11 | H1 | 180.0° | 180.0° |
| C8 | C12 | C11 | CL | 179.9° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| CL | C11 | C12 | H1 | 0.1° | 0.0° |
| CL | C11 | C10 | H8 | 0.1° | 0.2° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
