P6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O20 | sing | 1.45Å | 1.44Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O20 | sing | 1.35Å | 1.37Å | |
| C19 | O28 | doub | 1.21Å | 1.22Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | OXT | sing | 1.35Å | 1.38Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C21 | C22 | 111.2° | 109.5° |
| C21 | O20 | C19 | 119.3° | 117.0° |
| O20 | C21 | H7 | 109.1° | 109.5° |
| O20 | C21 | H8 | 109.1° | 109.4° |
| C21 | C22 | C27 | 121.1° | 120.0° |
| C21 | C22 | C23 | 122.5° | 120.0° |
| C22 | C21 | H7 | 109.0° | 109.5° |
| C22 | C21 | H8 | 109.0° | 109.5° |
| C27 | C22 | C23 | 116.4° | 120.0° |
| C22 | C27 | C26 | 122.2° | 120.0° |
| C22 | C27 | H22 | 118.9° | 120.0° |
| C22 | C23 | C24 | 121.4° | 120.0° |
| C22 | C23 | H20 | 119.3° | 120.0° |
| C25 | C24 | C23 | 121.3° | 120.0° |
| C24 | C25 | C26 | 118.2° | 120.0° |
| C25 | C24 | H9 | 119.3° | 120.0° |
| C24 | C25 | H21 | 120.9° | 120.0° |
| C23 | C24 | H9 | 119.4° | 120.0° |
| C24 | C23 | H20 | 119.3° | 120.0° |
| C27 | C26 | C25 | 120.5° | 119.9° |
| C27 | C26 | H10 | 119.7° | 120.0° |
| C26 | C27 | H22 | 118.9° | 119.9° |
| C25 | C26 | H10 | 119.8° | 120.0° |
| C26 | C25 | H21 | 120.9° | 120.0° |
| O20 | C19 | O28 | 119.1° | 120.0° |
| O20 | C19 | OXT | 121.3° | 120.0° |
| O28 | C19 | OXT | 119.6° | 120.0° |
| H7 | C21 | H8 | 109.4° | 109.4° |
| C19 | OXT | HXT | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C21 | C22 | H7 | 120.3° | 120.0° |
| O20 | C21 | C22 | H8 | 120.3° | 120.0° |
| O20 | C21 | C22 | C27 | 152.5° | 90.0° |
| O20 | C21 | C22 | C23 | 27.3° | 89.8° |
| C21 | O20 | C19 | O28 | 35.2° | 0.1° |
| O20 | C21 | H7 | H8 | 119.2° | 120.0° |
| C21 | O20 | C19 | OXT | 145.3° | 180.0° |
| C21 | C22 | C27 | C23 | 179.8° | 179.8° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C27 | C26 | 179.8° | 180.0° |
| C22 | C21 | O20 | C19 | 169.7° | 180.0° |
| C22 | C21 | H7 | H8 | 119.2° | 120.0° |
| C21 | C22 | C23 | H20 | 0.1° | 0.0° |
| C21 | C22 | C27 | H22 | 0.2° | 0.1° |
| C27 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | C27 | C26 | H22 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.4° | 0.0° |
| C27 | C22 | C21 | H7 | 87.2° | 149.9° |
| C27 | C22 | C21 | H8 | 32.2° | 30.0° |
| C22 | C27 | C26 | H10 | 179.6° | 179.9° |
| C27 | C22 | C23 | H20 | 179.7° | 179.8° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 0.0° | 0.2° |
| C23 | C22 | C21 | H7 | 93.0° | 30.3° |
| C23 | C22 | C21 | H8 | 147.5° | 150.2° |
| C22 | C23 | C24 | H9 | 179.9° | 179.8° |
| C23 | C22 | C27 | H22 | 180.0° | 179.7° |
| C25 | C24 | C23 | H9 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 0.6° | 0.2° |
| C24 | C25 | C26 | H21 | 180.0° | 179.8° |
| C24 | C25 | C26 | H10 | 179.4° | 179.7° |
| C25 | C24 | C23 | H20 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.2° |
| C23 | C24 | C25 | H21 | 179.7° | 180.0° |
| C27 | C26 | C25 | H10 | 180.0° | 179.9° |
| C27 | C26 | C25 | H21 | 179.4° | 180.0° |
| C26 | C25 | C24 | H9 | 179.7° | 180.0° |
| C25 | C26 | C27 | H22 | 179.6° | 179.9° |
| O20 | C19 | O28 | OXT | 179.5° | 179.9° |
| C19 | O20 | C21 | H7 | 70.0° | 59.9° |
| C19 | O20 | C21 | H8 | 49.4° | 60.0° |
| O20 | C19 | OXT | HXT | 179.4° | 180.0° |
| O28 | C19 | OXT | HXT | 0.0° | 0.1° |
| H9 | C24 | C23 | H20 | 0.1° | 0.2° |
| H9 | C24 | C25 | H21 | 0.3° | 0.2° |
| H10 | C26 | C25 | H21 | 0.6° | 0.1° |
| H10 | C26 | C27 | H22 | 0.4° | 0.0° |






