P9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.56Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| N7 | C4 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.35Å | 1.43Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N9 | C8 | sing | 1.35Å | 1.41Å | |
| O8 | C8 | doub | 1.22Å | 1.23Å | |
| HN9 | N9 | sing | 0.97Å | 1.00Å | |
| N9 | C10 | sing | 1.40Å | 1.42Å | |
| C15 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.48Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | F11 | sing | 1.35Å | 1.32Å | |
| C13 | C12 | sing | 1.39Å | 1.50Å | Aromatic |
| C12 | F12 | sing | 1.35Å | 1.32Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| F14 | C14 | sing | 1.35Å | 1.33Å | |
| C15 | C14 | sing | 1.38Å | 1.49Å | Aromatic |
| F15 | C15 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.6° | 120.1° |
| C6 | C1 | S1 | 121.0° | 119.9° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | H6 | 120.6° | 119.9° |
| C2 | C1 | S1 | 119.4° | 119.9° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C1 | S1 | N1 | 108.7° | 107.2° |
| C1 | S1 | O1 | 108.9° | 106.4° |
| C1 | S1 | O2 | 105.8° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.0° |
| N1 | S1 | O1 | 112.7° | 106.4° |
| N1 | S1 | O2 | 109.4° | 106.4° |
| O1 | S1 | O2 | 111.1° | 123.2° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | N7 | 117.0° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| N7 | C4 | C5 | 123.1° | 120.1° |
| C4 | N7 | C8 | 119.7° | 120.1° |
| C4 | N7 | HN7 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| H5 | C5 | C6 | 119.5° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| C8 | N7 | HN7 | 120.1° | 120.0° |
| N7 | C8 | N9 | 116.7° | 120.0° |
| N7 | C8 | O8 | 123.1° | 120.0° |
| N9 | C8 | O8 | 118.7° | 120.0° |
| C8 | N9 | HN9 | 120.2° | 120.0° |
| C8 | N9 | C10 | 119.5° | 120.0° |
| HN9 | N9 | C10 | 120.2° | 120.0° |
| N9 | C10 | C15 | 116.0° | 120.1° |
| N9 | C10 | C11 | 123.4° | 120.0° |
| C15 | C10 | C11 | 120.5° | 119.9° |
| C10 | C15 | C14 | 120.4° | 120.0° |
| C10 | C15 | F15 | 117.7° | 120.0° |
| C10 | C11 | C12 | 119.5° | 119.9° |
| C10 | C11 | F11 | 120.9° | 120.0° |
| C12 | C11 | F11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | F12 | 115.9° | 120.0° |
| C13 | C12 | F12 | 123.1° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.1° |
| C12 | C13 | F13 | 121.4° | 119.9° |
| C14 | C13 | F13 | 119.8° | 120.0° |
| C13 | C14 | F14 | 121.3° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| F14 | C14 | C15 | 118.7° | 120.0° |
| C14 | C15 | F15 | 121.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S1 | 176.6° | 179.7° |
| C6 | C1 | S1 | N1 | 133.5° | 90.3° |
| C6 | C1 | S1 | O1 | 103.5° | 23.3° |
| C6 | C1 | S1 | O2 | 16.1° | 156.2° |
| C6 | C1 | C2 | C3 | 0.5° | 0.4° |
| C6 | C1 | C2 | H2 | 179.5° | 179.8° |
| C1 | C6 | C5 | C4 | 1.3° | 0.5° |
| C1 | C6 | C5 | H5 | 178.7° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C2 | C1 | S1 | N1 | 50.0° | 90.0° |
| C2 | C1 | S1 | O1 | 73.0° | 156.4° |
| C2 | C1 | S1 | O2 | 167.4° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.6° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C1 | S1 | N1 | HN1 | 180.0° | 150.1° |
| C1 | S1 | N1 | O1 | 120.8° | 113.5° |
| C1 | S1 | N1 | O2 | 115.1° | 113.5° |
| C1 | S1 | N1 | HN1A | 60.0° | 30.0° |
| C1 | S1 | O1 | O2 | 116.1° | 122.9° |
| S1 | C1 | C2 | C3 | 176.1° | 180.0° |
| S1 | C1 | C2 | H2 | 3.9° | 0.1° |
| S1 | C1 | C6 | C5 | 177.0° | 179.8° |
| S1 | C1 | C6 | H6 | 3.0° | 0.3° |
| HN1 | N1 | S1 | HN1A | 120.0° | 179.9° |
| HN1 | N1 | S1 | O1 | 59.3° | 36.5° |
| HN1 | N1 | S1 | O2 | 64.9° | 96.4° |
| N1 | S1 | O1 | O2 | 123.2° | 123.0° |
| HN1A | N1 | S1 | O1 | 179.2° | 143.5° |
| HN1A | N1 | S1 | O2 | 55.1° | 83.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.7° | 0.1° |
| C3 | C4 | N7 | C5 | 178.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | N7 | C8 | 160.7° | 27.7° |
| C3 | C4 | N7 | HN7 | 19.3° | 152.4° |
| H3 | C3 | C4 | N7 | 1.2° | 0.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| N7 | C4 | C5 | H5 | 0.3° | 0.0° |
| N7 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C4 | N7 | C8 | N9 | 176.9° | 175.3° |
| C4 | N7 | C8 | O8 | 17.1° | 4.7° |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | N7 | C8 | 18.0° | 152.3° |
| C5 | C4 | N7 | HN7 | 162.0° | 27.6° |
| H5 | C5 | C6 | H6 | 1.3° | 0.2° |
| N7 | C8 | N9 | O8 | 166.6° | 179.9° |
| N7 | C8 | N9 | HN9 | 147.9° | 3.3° |
| N7 | C8 | N9 | C10 | 32.1° | 176.7° |
| HN7 | N7 | C8 | N9 | 3.1° | 4.8° |
| HN7 | N7 | C8 | O8 | 162.9° | 175.3° |
| C8 | N9 | HN9 | C10 | 180.0° | 179.9° |
| C8 | N9 | C10 | C15 | 137.9° | 146.0° |
| C8 | N9 | C10 | C11 | 44.6° | 34.3° |
| O8 | C8 | N9 | HN9 | 18.7° | 176.6° |
| O8 | C8 | N9 | C10 | 161.4° | 3.4° |
| HN9 | N9 | C10 | C15 | 42.1° | 34.1° |
| HN9 | N9 | C10 | C11 | 135.4° | 145.6° |
| N9 | C10 | C15 | C11 | 177.5° | 179.7° |
| N9 | C10 | C11 | C12 | 177.6° | 180.0° |
| N9 | C10 | C11 | F11 | 1.2° | 0.0° |
| N9 | C10 | C15 | C14 | 179.2° | 179.8° |
| N9 | C10 | C15 | F15 | 1.5° | 0.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C15 | C10 | C11 | F11 | 178.5° | 179.7° |
| C10 | C15 | C14 | C13 | 1.9° | 0.4° |
| C10 | C15 | C14 | F14 | 178.8° | 179.8° |
| C10 | C15 | C14 | F15 | 179.3° | 179.8° |
| C10 | C11 | C12 | F11 | 178.8° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | F12 | 177.3° | 180.0° |
| C11 | C10 | C15 | C14 | 1.7° | 0.5° |
| C11 | C10 | C15 | F15 | 179.0° | 179.7° |
| C11 | C12 | C13 | F12 | 176.2° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | F13 | 176.8° | 180.0° |
| F11 | C11 | C12 | C13 | 179.7° | 180.0° |
| F11 | C11 | C12 | F12 | 3.9° | 0.0° |
| C12 | C13 | C14 | F13 | 176.2° | 180.0° |
| C12 | C13 | C14 | F14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.2° |
| F12 | C12 | C13 | C14 | 176.8° | 179.9° |
| F12 | C12 | C13 | F13 | 7.0° | 0.0° |
| C13 | C14 | F14 | C15 | 179.2° | 179.8° |
| C13 | C14 | C15 | F15 | 178.8° | 179.8° |
| F13 | C13 | C14 | F14 | 3.8° | 0.0° |
| F13 | C13 | C14 | C15 | 175.5° | 179.8° |
| F14 | C14 | C15 | F15 | 0.5° | 0.0° |
