S9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C9 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.47Å | 1.51Å | |
| C9 | O1 | sing | 1.35Å | 1.26Å | |
| C7 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| N | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | 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) |
| C8 | C | C1 | 120.9° | 121.3° |
| C | C8 | C7 | 120.7° | 120.6° |
| C8 | C | H2 | 119.5° | 119.3° |
| C | C8 | H6 | 119.6° | 119.7° |
| C | C1 | C2 | 120.7° | 120.0° |
| C1 | C | H2 | 119.6° | 119.3° |
| C | C1 | H3 | 119.7° | 120.0° |
| C8 | C7 | C9 | 116.0° | 120.4° |
| C8 | C7 | C6 | 120.1° | 119.1° |
| C7 | C8 | H6 | 119.6° | 119.7° |
| O | C9 | C7 | 117.2° | 120.0° |
| O | C9 | O1 | 125.1° | 120.0° |
| C1 | C2 | C6 | 119.3° | 119.5° |
| C1 | C2 | C3 | 123.5° | 122.0° |
| C2 | C1 | H3 | 119.7° | 120.0° |
| C7 | C9 | O1 | 117.6° | 120.1° |
| C9 | C7 | C6 | 123.9° | 120.5° |
| C9 | O1 | H7 | 109.5° | 117.1° |
| C7 | C6 | C2 | 118.4° | 119.5° |
| C7 | C6 | C5 | 124.0° | 122.2° |
| C6 | C2 | C3 | 117.2° | 118.5° |
| C2 | C6 | C5 | 117.6° | 118.3° |
| C2 | C3 | N | 124.1° | 119.9° |
| C2 | C3 | H4 | 118.0° | 120.0° |
| C6 | C5 | C4 | 119.3° | 118.8° |
| C6 | C5 | H5 | 120.4° | 120.6° |
| C3 | N | C4 | 117.5° | 122.7° |
| N | C3 | H4 | 117.9° | 120.1° |
| C5 | C4 | N | 124.3° | 121.8° |
| C5 | C4 | H1 | 117.8° | 119.1° |
| C4 | C5 | H5 | 120.4° | 120.6° |
| N | C4 | H1 | 117.9° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C | C1 | H2 | 180.0° | 179.3° |
| C | C8 | C7 | H6 | 180.0° | 179.2° |
| C8 | C | C1 | C2 | 0.5° | 0.5° |
| C | C8 | C7 | C9 | 178.4° | 179.5° |
| C | C8 | C7 | C6 | 0.0° | 0.5° |
| C8 | C | C1 | H3 | 179.5° | 179.5° |
| C1 | C | C8 | C7 | 0.0° | 0.8° |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | C6 | 0.8° | 0.0° |
| C | C1 | C2 | C3 | 177.8° | 179.7° |
| C1 | C | C8 | H6 | 180.0° | 180.0° |
| C8 | C7 | C9 | O | 9.0° | 174.2° |
| C8 | C7 | C9 | C6 | 178.3° | 180.0° |
| C8 | C7 | C9 | O1 | 170.5° | 5.8° |
| C8 | C7 | C6 | C2 | 0.3° | 0.0° |
| C8 | C7 | C6 | C5 | 178.5° | 180.0° |
| C7 | C8 | C | H2 | 179.9° | 180.0° |
| O | C9 | C7 | O1 | 179.5° | 180.0° |
| O | C9 | C7 | C6 | 169.3° | 5.8° |
| O | C9 | O1 | H7 | 0.0° | 0.0° |
| C1 | C2 | C6 | C7 | 0.7° | 0.3° |
| C1 | C2 | C6 | C3 | 178.7° | 179.7° |
| C1 | C2 | C6 | C5 | 179.1° | 179.7° |
| C1 | C2 | C3 | N | 177.9° | 179.7° |
| C2 | C1 | C | H2 | 179.5° | 179.8° |
| C1 | C2 | C3 | H4 | 2.1° | 0.3° |
| C9 | C7 | C6 | C2 | 177.9° | 180.0° |
| C9 | C7 | C6 | C5 | 0.3° | 0.0° |
| C9 | C7 | C8 | H6 | 1.6° | 0.3° |
| C7 | C9 | O1 | H7 | 179.4° | 180.0° |
| O1 | C9 | C7 | C6 | 11.2° | 174.2° |
| C7 | C6 | C2 | C5 | 178.3° | 180.0° |
| C7 | C6 | C2 | C3 | 177.9° | 180.0° |
| C7 | C6 | C5 | C4 | 177.2° | 180.0° |
| C7 | C6 | C5 | H5 | 2.8° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C6 | C2 | C3 | N | 0.7° | 0.0° |
| C2 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C2 | C1 | H3 | 179.2° | 180.0° |
| C6 | C2 | C3 | H4 | 179.3° | 180.0° |
| C2 | C6 | C5 | H5 | 179.0° | 180.0° |
| C3 | C2 | C6 | C5 | 0.4° | 0.0° |
| C2 | C3 | N | H4 | 180.0° | 180.0° |
| C2 | C3 | N | C4 | 1.1° | 0.0° |
| C3 | C2 | C1 | H3 | 2.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 0.7° | 0.1° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C3 | N | C4 | C5 | 0.4° | 0.1° |
| C3 | N | C4 | H1 | 179.6° | 180.0° |
| C5 | C4 | N | H1 | 180.0° | 179.9° |
| C4 | N | C3 | H4 | 178.9° | 179.9° |
| N | C4 | C5 | H5 | 179.3° | 180.0° |
| H1 | C4 | C5 | H5 | 0.7° | 0.1° |
| H2 | C | C1 | H3 | 0.5° | 0.2° |
| H2 | C | C8 | H6 | 0.1° | 0.7° |
