S0P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C9 | trip | 1.14Å | 1.15Å | |
| C6 | C9 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N1 | 122.5° | 120.0° |
| O1 | C2 | C1 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.1° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C4 | C3 | N1 | 121.5° | 119.9° |
| C4 | C3 | C8 | 119.4° | 120.1° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C5 | C6 | C9 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.0° | 119.8° |
| C6 | C5 | H3 | 120.0° | 120.1° |
| N1 | C2 | C1 | 116.5° | 120.0° |
| C2 | N1 | C3 | 129.4° | 120.0° |
| C2 | N1 | H1 | 115.3° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| N1 | C3 | C8 | 119.0° | 120.0° |
| C3 | N1 | H1 | 115.3° | 120.0° |
| C3 | C8 | C7 | 120.1° | 120.1° |
| C3 | C8 | H5 | 120.0° | 119.9° |
| N2 | C9 | C6 | 172.4° | 179.9° |
| C9 | C6 | C7 | 120.3° | 120.1° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C6 | C7 | H4 | 120.0° | 120.1° |
| C8 | C7 | H4 | 120.0° | 120.0° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N1 | C1 | 178.8° | 180.0° |
| O1 | C2 | N1 | C3 | 143.9° | 5.3° |
| O1 | C2 | N1 | H1 | 36.1° | 175.0° |
| O1 | C2 | C1 | H6 | 0.0° | 120.0° |
| O1 | C2 | C1 | H7 | 120.0° | 0.0° |
| O1 | C2 | C1 | H8 | 120.0° | 120.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.4° | 180.0° |
| C5 | C4 | C3 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | C9 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | N1 | C2 | 12.5° | 33.5° |
| C4 | C3 | N1 | C8 | 178.1° | 180.0° |
| C4 | C3 | C8 | C7 | 1.0° | 0.0° |
| C4 | C3 | N1 | H1 | 167.5° | 146.2° |
| C3 | C4 | C5 | H3 | 179.0° | 180.0° |
| C4 | C3 | C8 | H5 | 179.0° | 180.0° |
| C5 | C6 | C9 | N2 | 24.4° | 72.7° |
| C5 | C6 | C9 | C7 | 179.1° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | H2 | 179.0° | 179.7° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.7° |
| C2 | N1 | C3 | C8 | 169.4° | 146.6° |
| N1 | C2 | C1 | H6 | 178.8° | 60.1° |
| N1 | C2 | C1 | H7 | 58.8° | 180.0° |
| N1 | C2 | C1 | H8 | 61.2° | 60.0° |
| C1 | C2 | N1 | C3 | 37.3° | 174.7° |
| C1 | C2 | N1 | H1 | 142.6° | 5.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C3 | C8 | C7 | 179.1° | 180.0° |
| N1 | C3 | C4 | H2 | 0.6° | 0.3° |
| N1 | C3 | C8 | H5 | 0.9° | 0.0° |
| C3 | C8 | C7 | C6 | 0.5° | 0.0° |
| C3 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C3 | N1 | H1 | 10.6° | 33.8° |
| C8 | C3 | C4 | H2 | 178.7° | 179.7° |
| C3 | C8 | C7 | H4 | 179.5° | 180.0° |
| N2 | C9 | C6 | C7 | 154.7° | 107.4° |
| C9 | C6 | C7 | C8 | 178.8° | 180.0° |
| C9 | C6 | C5 | H3 | 1.4° | 0.1° |
| C9 | C6 | C7 | H4 | 1.2° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.5° | 180.0° |
| C6 | C7 | C8 | H5 | 179.5° | 179.9° |
| H2 | C4 | C5 | H3 | 1.0° | 0.3° |
| H4 | C7 | C8 | H5 | 0.5° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
