8SG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| O1 | C6 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.39Å | 1.39Å | |
| C5 | O2 | doub | 1.22Å | 1.22Å | |
| O3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| O3 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | O1 | 107.4° | 108.8° |
| C9 | C8 | C7 | 107.0° | 107.1° |
| C9 | C8 | H3 | 126.5° | 126.5° |
| C8 | C9 | H8 | 126.3° | 125.6° |
| C9 | O1 | C6 | 109.2° | 109.4° |
| O1 | C9 | H8 | 126.3° | 125.6° |
| C8 | C7 | C6 | 107.6° | 106.7° |
| C8 | C7 | H2 | 126.2° | 126.7° |
| C7 | C8 | H3 | 126.5° | 126.4° |
| O1 | C6 | C7 | 108.7° | 108.0° |
| O1 | C6 | C5 | 125.1° | 126.0° |
| C7 | C6 | C5 | 126.2° | 126.0° |
| C6 | C7 | H2 | 126.1° | 126.6° |
| C6 | C5 | N1 | 118.0° | 120.0° |
| C6 | C5 | O2 | 119.8° | 120.0° |
| C5 | N1 | C4 | 124.9° | 120.0° |
| N1 | C5 | O2 | 122.2° | 120.0° |
| C5 | N1 | H1 | 117.6° | 120.0° |
| N1 | C4 | O3 | 125.2° | 126.9° |
| N1 | C4 | C3 | 127.3° | 126.9° |
| C4 | N1 | H1 | 117.6° | 120.0° |
| C4 | O3 | N2 | 107.6° | 111.5° |
| O3 | C4 | C3 | 107.4° | 106.2° |
| O3 | N2 | C2 | 108.1° | 111.8° |
| C4 | C3 | C2 | 109.0° | 103.9° |
| C4 | C3 | H7 | 125.5° | 128.1° |
| C3 | C2 | N2 | 107.9° | 106.6° |
| C3 | C2 | C1 | 125.1° | 126.7° |
| C2 | C3 | H7 | 125.5° | 128.0° |
| N2 | C2 | C1 | 127.0° | 126.7° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | O1 | H8 | 180.0° | 179.8° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | O1 | C6 | 0.1° | 0.4° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| O1 | C9 | C8 | C7 | 0.1° | 0.2° |
| C9 | O1 | C6 | C7 | 0.1° | 0.4° |
| C9 | O1 | C6 | C5 | 179.9° | 179.9° |
| O1 | C9 | C8 | H3 | 179.9° | 179.9° |
| C8 | C7 | C6 | O1 | 0.0° | 0.3° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| O1 | C6 | C7 | C5 | 180.0° | 179.7° |
| O1 | C6 | C5 | N1 | 1.1° | 0.3° |
| O1 | C6 | C5 | O2 | 178.8° | 179.7° |
| O1 | C6 | C7 | H2 | 180.0° | 179.8° |
| C6 | O1 | C9 | H8 | 179.9° | 179.9° |
| C7 | C6 | C5 | N1 | 178.9° | 179.9° |
| C7 | C6 | C5 | O2 | 1.2° | 0.1° |
| C6 | C7 | C8 | H3 | 179.9° | 179.9° |
| C6 | C5 | N1 | O2 | 180.0° | 180.0° |
| C6 | C5 | N1 | C4 | 173.5° | 180.0° |
| C6 | C5 | N1 | H1 | 6.5° | 0.3° |
| C5 | C6 | C7 | H2 | 0.0° | 0.1° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | O3 | 178.9° | 0.3° |
| C5 | N1 | C4 | C3 | 2.2° | 180.0° |
| C4 | N1 | C5 | O2 | 6.5° | 0.0° |
| N1 | C4 | O3 | C3 | 179.1° | 179.7° |
| N1 | C4 | O3 | N2 | 179.4° | 180.0° |
| N1 | C4 | C3 | C2 | 179.4° | 180.0° |
| N1 | C4 | C3 | H7 | 0.6° | 0.0° |
| O2 | C5 | N1 | H1 | 173.4° | 179.7° |
| O3 | C4 | C3 | C2 | 0.3° | 0.2° |
| C4 | O3 | N2 | C2 | 0.2° | 0.1° |
| O3 | C4 | N1 | H1 | 1.1° | 179.4° |
| O3 | C4 | C3 | H7 | 179.7° | 179.7° |
| N2 | O3 | C4 | C3 | 0.3° | 0.2° |
| O3 | N2 | C2 | C3 | 0.0° | 0.0° |
| O3 | N2 | C2 | C1 | 180.0° | 179.9° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | C4 | N1 | H1 | 177.8° | 0.3° |
| C3 | C2 | N2 | C1 | 180.0° | 179.9° |
| C3 | C2 | C1 | H4 | 180.0° | 90.0° |
| C3 | C2 | C1 | H5 | 60.0° | 150.0° |
| C3 | C2 | C1 | H6 | 60.0° | 30.0° |
| N2 | C2 | C1 | H4 | 0.0° | 89.8° |
| N2 | C2 | C1 | H5 | 120.0° | 30.2° |
| N2 | C2 | C1 | H6 | 120.0° | 150.2° |
| N2 | C2 | C3 | H7 | 179.8° | 179.8° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 0.2° | 0.1° |
| H2 | C7 | C8 | H3 | 0.1° | 0.1° |
| H3 | C8 | C9 | H8 | 0.1° | 0.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
