S9P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.41Å | Aromatic |
| C7 | O | sing | 1.35Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| O | C1 | sing | 1.34Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | N | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C6 | 123.5° | 119.9° |
| O1 | C5 | C4 | 114.1° | 119.8° |
| C5 | O1 | H7 | 109.5° | 114.0° |
| C6 | C5 | C4 | 122.5° | 120.3° |
| C5 | C6 | C7 | 115.0° | 119.7° |
| C5 | C6 | H2 | 122.5° | 120.1° |
| C5 | C4 | C3 | 120.8° | 120.5° |
| C5 | C4 | H1 | 119.6° | 119.7° |
| C6 | C7 | O | 128.0° | 134.0° |
| C6 | C7 | C2 | 123.5° | 119.8° |
| C7 | C6 | H2 | 122.5° | 120.2° |
| C4 | C3 | C2 | 118.1° | 119.9° |
| C3 | C4 | H1 | 119.6° | 119.7° |
| C4 | C3 | H6 | 120.9° | 120.1° |
| O | C7 | C2 | 108.5° | 106.3° |
| C7 | O | C1 | 104.0° | 108.2° |
| C7 | C2 | C3 | 120.1° | 119.8° |
| C7 | C2 | N | 108.2° | 106.5° |
| O | C1 | N | 114.7° | 110.3° |
| O | C1 | C | 116.3° | 124.8° |
| C3 | C2 | N | 131.7° | 133.7° |
| C2 | C3 | H6 | 121.0° | 120.1° |
| C2 | N | C1 | 104.5° | 108.8° |
| N | C1 | C | 128.9° | 124.9° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C6 | C4 | 179.7° | 180.0° |
| O1 | C5 | C6 | C7 | 179.1° | 180.0° |
| O1 | C5 | C4 | C3 | 179.4° | 180.0° |
| O1 | C5 | C4 | H1 | 0.6° | 0.3° |
| O1 | C5 | C6 | H2 | 0.9° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C7 | O | 179.4° | 180.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C6 | C5 | O1 | H7 | 180.0° | 90.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 179.8° |
| C4 | C5 | O1 | H7 | 0.3° | 90.0° |
| C6 | C7 | O | C2 | 179.5° | 179.9° |
| C6 | C7 | O | C1 | 178.9° | 180.0° |
| C6 | C7 | C2 | C3 | 0.7° | 0.1° |
| C6 | C7 | C2 | N | 179.2° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.1° |
| C4 | C3 | C2 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 178.9° | 180.0° |
| O | C7 | C2 | C3 | 179.8° | 180.0° |
| O | C7 | C2 | N | 0.3° | 0.0° |
| C7 | O | C1 | N | 0.7° | 0.1° |
| C7 | O | C1 | C | 177.6° | 180.0° |
| O | C7 | C6 | H2 | 0.6° | 0.0° |
| C2 | C7 | O | C1 | 0.6° | 0.1° |
| C7 | C2 | C3 | N | 179.8° | 179.9° |
| C7 | C2 | N | C1 | 0.1° | 0.0° |
| C2 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C2 | C3 | H6 | 179.1° | 179.7° |
| O | C1 | N | C2 | 0.5° | 0.1° |
| O | C1 | N | C | 178.1° | 179.9° |
| O | C1 | C | H3 | 0.0° | 90.1° |
| O | C1 | C | H4 | 120.0° | 149.9° |
| O | C1 | C | H5 | 120.0° | 30.0° |
| C3 | C2 | N | C1 | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C2 | N | C1 | C | 177.6° | 180.0° |
| N | C2 | C3 | H6 | 1.1° | 0.2° |
| N | C1 | C | H3 | 178.0° | 90.0° |
| N | C1 | C | H4 | 58.0° | 30.0° |
| N | C1 | C | H5 | 62.0° | 149.9° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H5 | 120.0° | 120.1° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| H1 | C4 | C3 | H6 | 0.4° | 0.1° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
