LS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | B1 | sing | 1.57Å | 1.57Å | |
| B1 | O2 | sing | 1.42Å | 1.36Å | |
| B1 | O1 | sing | 1.42Å | 1.36Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N1 | 123.5° | 121.0° |
| C4 | C3 | C2 | 117.9° | 119.3° |
| C4 | C3 | H4 | 121.0° | 120.4° |
| C3 | C4 | H5 | 118.2° | 119.5° |
| C4 | N1 | C5 | 118.3° | 121.8° |
| N1 | C4 | H5 | 118.2° | 119.5° |
| C3 | C2 | C1 | 119.8° | 118.3° |
| C3 | C2 | H3 | 120.1° | 120.9° |
| C2 | C3 | H4 | 121.0° | 120.3° |
| N1 | C5 | C1 | 122.7° | 120.6° |
| N1 | C5 | H6 | 118.7° | 119.6° |
| C2 | C1 | C5 | 117.8° | 118.9° |
| C2 | C1 | B1 | 120.4° | 120.5° |
| C1 | C2 | H3 | 120.1° | 120.8° |
| C5 | C1 | B1 | 121.9° | 120.5° |
| C1 | C5 | H6 | 118.6° | 119.7° |
| C1 | B1 | O2 | 120.5° | 120.0° |
| C1 | B1 | O1 | 119.8° | 120.0° |
| O2 | B1 | O1 | 119.7° | 120.0° |
| B1 | O2 | H2 | 109.5° | 114.0° |
| B1 | O1 | H1 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N1 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H3 | 179.6° | 180.0° |
| N1 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | N1 | C5 | C1 | 0.2° | 0.6° |
| N1 | C4 | C3 | H4 | 179.5° | 179.9° |
| C4 | N1 | C5 | H6 | 179.8° | 179.7° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C5 | 0.2° | 0.3° |
| C3 | C2 | C1 | B1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 179.4° | 180.0° |
| N1 | C5 | C1 | C2 | 0.1° | 0.6° |
| N1 | C5 | C1 | H6 | 180.0° | 179.7° |
| N1 | C5 | C1 | B1 | 179.4° | 179.7° |
| C5 | N1 | C4 | H5 | 179.5° | 179.7° |
| C2 | C1 | C5 | B1 | 179.3° | 179.7° |
| C2 | C1 | B1 | O2 | 3.2° | 0.0° |
| C2 | C1 | B1 | O1 | 176.8° | 180.0° |
| C1 | C2 | C3 | H4 | 179.6° | 180.0° |
| C2 | C1 | C5 | H6 | 179.9° | 179.7° |
| C5 | C1 | B1 | O2 | 176.1° | 179.7° |
| C5 | C1 | B1 | O1 | 3.9° | 0.2° |
| C5 | C1 | C2 | H3 | 179.8° | 179.8° |
| C1 | B1 | O2 | O1 | 180.0° | 179.9° |
| B1 | C1 | C2 | H3 | 0.5° | 0.0° |
| B1 | C1 | C5 | H6 | 0.6° | 0.0° |
| C1 | B1 | O1 | H1 | 180.0° | 180.0° |
| C1 | B1 | O2 | H2 | 180.0° | 180.0° |
| O2 | B1 | O1 | H1 | 0.0° | 0.1° |
| O1 | B1 | O2 | H2 | 0.0° | 0.1° |
| H3 | C2 | C3 | H4 | 0.4° | 0.0° |
| H4 | C3 | C4 | H5 | 0.6° | 0.0° |
