PX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | N9 | sing | 1.35Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.63Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| S7 | C8 | sing | 1.71Å | 1.68Å | Aromatic |
| C8 | N9 | doub | 1.28Å | 1.31Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.47Å | |
| C10 | C11 | sing | 1.50Å | 1.49Å | |
| C10 | C15 | sing | 1.50Å | 1.51Å | |
| C10 | O16 | sing | 1.43Å | 1.38Å | |
| C11 | C12 | doub | 1.33Å | 1.31Å | |
| C12 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| C13 | O17 | doub | 1.22Å | 1.18Å | |
| C14 | C15 | doub | 1.33Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.8° |
| C1 | C2 | C3 | 119.6° | 120.4° |
| C2 | C1 | H1 | 119.4° | 119.6° |
| C1 | C2 | H2 | 120.2° | 119.8° |
| C1 | C6 | C5 | 119.0° | 120.1° |
| C6 | C1 | H1 | 119.4° | 119.6° |
| C1 | C6 | H6 | 120.5° | 119.9° |
| C2 | C3 | C4 | 120.9° | 118.5° |
| C2 | C3 | N9 | 129.4° | 129.7° |
| C3 | C2 | H2 | 120.2° | 119.8° |
| C4 | C3 | N9 | 109.7° | 111.8° |
| C3 | C4 | C5 | 118.6° | 120.3° |
| C3 | C4 | S7 | 115.7° | 108.0° |
| C3 | N9 | C8 | 112.8° | 117.8° |
| C5 | C4 | S7 | 125.7° | 131.7° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | S7 | C8 | 87.1° | 90.8° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| S7 | C8 | N9 | 114.8° | 111.5° |
| S7 | C8 | C10 | 130.4° | 124.3° |
| N9 | C8 | C10 | 114.7° | 124.2° |
| C8 | C10 | C11 | 105.9° | 108.8° |
| C8 | C10 | C15 | 107.3° | 108.8° |
| C8 | C10 | O16 | 113.1° | 108.7° |
| C11 | C10 | C15 | 114.8° | 113.0° |
| C11 | C10 | O16 | 108.2° | 108.8° |
| C10 | C11 | C12 | 125.5° | 123.0° |
| C10 | C11 | H11 | 117.2° | 118.5° |
| C15 | C10 | O16 | 107.6° | 108.7° |
| C10 | C15 | C14 | 113.4° | 123.0° |
| C10 | C15 | H15 | 123.3° | 118.5° |
| C10 | O16 | HO16 | 109.5° | 114.0° |
| C11 | C12 | C13 | 119.4° | 119.4° |
| C12 | C11 | H11 | 117.3° | 118.5° |
| C11 | C12 | H12 | 120.3° | 120.3° |
| C12 | C13 | C14 | 119.1° | 117.8° |
| C12 | C13 | O17 | 119.7° | 121.2° |
| C13 | C12 | H12 | 120.3° | 120.3° |
| C14 | C13 | O17 | 121.2° | 121.1° |
| C13 | C14 | C15 | 114.2° | 119.4° |
| C13 | C14 | H14 | 122.9° | 120.3° |
| C15 | C14 | H14 | 122.9° | 120.3° |
| C14 | C15 | H15 | 123.3° | 118.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | N9 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | N9 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | S7 | 179.5° | 180.0° |
| C2 | C3 | N9 | C8 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C3 | C4 | C5 | S7 | 178.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | S7 | C8 | 0.5° | 0.0° |
| C4 | C3 | N9 | C8 | 1.6° | 0.0° |
| C4 | C3 | C2 | H2 | 179.1° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| N9 | C3 | C4 | C5 | 179.9° | 180.0° |
| N9 | C3 | C4 | S7 | 1.3° | 0.0° |
| C3 | N9 | C8 | S7 | 1.4° | 0.0° |
| C3 | N9 | C8 | C10 | 178.3° | 180.0° |
| N9 | C3 | C2 | H2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | S7 | C8 | 179.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| S7 | C4 | C5 | C6 | 178.7° | 179.9° |
| C4 | S7 | C8 | N9 | 0.5° | 0.0° |
| C4 | S7 | C8 | C10 | 176.8° | 180.0° |
| S7 | C4 | C5 | H5 | 1.3° | 0.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| S7 | C8 | N9 | C10 | 176.9° | 180.0° |
| S7 | C8 | C10 | C11 | 151.2° | 120.0° |
| S7 | C8 | C10 | C15 | 85.7° | 116.6° |
| S7 | C8 | C10 | O16 | 32.8° | 1.6° |
| N9 | C8 | C10 | C11 | 32.5° | 60.0° |
| N9 | C8 | C10 | C15 | 90.6° | 63.5° |
| N9 | C8 | C10 | O16 | 150.9° | 178.4° |
| C8 | C10 | C11 | C15 | 118.2° | 120.9° |
| C8 | C10 | C11 | O16 | 121.6° | 118.3° |
| C8 | C10 | C15 | O16 | 122.0° | 118.2° |
| C8 | C10 | C11 | C12 | 118.9° | 104.2° |
| C8 | C10 | C15 | C14 | 88.7° | 104.3° |
| C8 | C10 | C11 | H11 | 61.1° | 75.7° |
| C8 | C10 | C15 | H15 | 91.3° | 75.7° |
| C8 | C10 | O16 | HO16 | 180.0° | 180.0° |
| C11 | C10 | C15 | O16 | 120.5° | 120.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 16.7° | 0.7° |
| C11 | C10 | C15 | C14 | 28.8° | 16.7° |
| C10 | C11 | C12 | H12 | 163.3° | 179.4° |
| C11 | C10 | C15 | H15 | 151.2° | 163.3° |
| C11 | C10 | O16 | HO16 | 62.9° | 61.7° |
| C15 | C10 | C11 | C12 | 0.7° | 16.7° |
| C10 | C15 | C14 | C13 | 41.9° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | H11 | 179.3° | 163.3° |
| C10 | C15 | C14 | H14 | 138.0° | 179.4° |
| C15 | C10 | O16 | HO16 | 61.7° | 61.7° |
| O16 | C10 | C11 | C12 | 119.5° | 137.5° |
| O16 | C10 | C15 | C14 | 149.3° | 137.5° |
| O16 | C10 | C11 | H11 | 60.5° | 42.6° |
| O16 | C10 | C15 | H15 | 30.7° | 42.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.5° | 16.5° |
| C11 | C12 | C13 | O17 | 178.8° | 163.5° |
| C12 | C13 | C14 | O17 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 28.0° | 16.6° |
| C13 | C12 | C11 | H11 | 163.3° | 179.4° |
| C12 | C13 | C14 | H14 | 152.0° | 163.4° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 178.5° | 163.3° |
| C13 | C14 | C15 | H15 | 138.0° | 179.4° |
| O17 | C13 | C14 | C15 | 151.8° | 163.4° |
| O17 | C13 | C12 | H12 | 1.2° | 16.7° |
| O17 | C13 | C14 | H14 | 28.2° | 16.6° |
| H1 | C1 | C2 | H2 | 0.3° | 0.2° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 16.7° | 0.5° |
| H14 | C14 | C15 | H15 | 42.0° | 0.6° |
