LBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.38Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.49Å | |
| C6 | O2 | doub | 1.21Å | 1.19Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | 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 | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 121.5° | 120.7° |
| C9 | C10 | C2 | 121.1° | 120.4° |
| C10 | C9 | H2 | 119.2° | 119.6° |
| C9 | C10 | H3 | 119.4° | 119.8° |
| C9 | C8 | C7 | 118.3° | 120.1° |
| C9 | C8 | H1 | 120.8° | 120.0° |
| C8 | C9 | H2 | 119.3° | 119.6° |
| C10 | C2 | O1 | 122.7° | 120.2° |
| C10 | C2 | C3 | 119.0° | 119.6° |
| C2 | C10 | H3 | 119.5° | 119.8° |
| C1 | O1 | C2 | 115.2° | 117.0° |
| O1 | C1 | H4 | 109.5° | 109.5° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.5° |
| C8 | C7 | C3 | 120.6° | 119.5° |
| C8 | C7 | N1 | 133.4° | 133.0° |
| C7 | C8 | H1 | 120.9° | 119.9° |
| O1 | C2 | C3 | 118.2° | 120.2° |
| C2 | C3 | C7 | 119.5° | 119.6° |
| C2 | C3 | C4 | 137.6° | 133.2° |
| C3 | C7 | N1 | 105.9° | 107.4° |
| C7 | C3 | C4 | 102.9° | 107.1° |
| C7 | N1 | C5 | 114.0° | 108.7° |
| C7 | N1 | H8 | 123.0° | 125.6° |
| C3 | C4 | C5 | 113.8° | 107.7° |
| C3 | C4 | H9 | 123.1° | 126.2° |
| N1 | C5 | C4 | 103.4° | 109.0° |
| N1 | C5 | C6 | 127.4° | 125.5° |
| C5 | N1 | H8 | 123.0° | 125.7° |
| C4 | C5 | C6 | 129.3° | 125.5° |
| C5 | C4 | H9 | 123.1° | 126.1° |
| C5 | C6 | O2 | 121.0° | 119.9° |
| C5 | C6 | H7 | 119.5° | 120.0° |
| O2 | C6 | H7 | 119.5° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C10 | C2 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C2 | O1 | 179.8° | 180.0° |
| C9 | C10 | C2 | C3 | 0.1° | 0.1° |
| C10 | C9 | C8 | H1 | 180.0° | 179.8° |
| C8 | C9 | C10 | C2 | 0.0° | 0.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.8° |
| C9 | C8 | C7 | C3 | 0.0° | 0.0° |
| C9 | C8 | C7 | N1 | 179.8° | 179.6° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C10 | C2 | O1 | C1 | 15.9° | 0.0° |
| C10 | C2 | O1 | C3 | 179.9° | 180.0° |
| C10 | C2 | C3 | C7 | 0.1° | 0.0° |
| C10 | C2 | C3 | C4 | 180.0° | 179.9° |
| C2 | C10 | C9 | H2 | 180.0° | 179.9° |
| C1 | O1 | C2 | C3 | 164.0° | 180.0° |
| O1 | C1 | H4 | H5 | 120.0° | 120.0° |
| O1 | C1 | H4 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| C8 | C7 | C3 | C2 | 0.1° | 0.0° |
| C8 | C7 | C3 | N1 | 179.8° | 179.7° |
| C8 | C7 | C3 | C4 | 180.0° | 179.9° |
| C8 | C7 | N1 | C5 | 179.6° | 179.9° |
| C7 | C8 | C9 | H2 | 179.9° | 179.9° |
| C8 | C7 | N1 | H8 | 0.4° | 0.2° |
| O1 | C2 | C3 | C7 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 0.1° | 0.1° |
| O1 | C2 | C10 | H3 | 0.2° | 0.0° |
| C2 | O1 | C1 | H4 | 180.0° | 180.0° |
| C2 | O1 | C1 | H5 | 60.0° | 60.0° |
| C2 | O1 | C1 | H6 | 60.0° | 60.0° |
| C2 | C3 | C7 | C4 | 180.0° | 180.0° |
| C2 | C3 | C7 | N1 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 179.7° | 179.9° |
| C3 | C2 | C10 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H9 | 0.2° | 0.0° |
| C3 | C7 | N1 | C5 | 0.7° | 0.3° |
| C7 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C7 | C8 | H1 | 180.0° | 179.8° |
| C3 | C7 | N1 | H8 | 179.4° | 179.8° |
| C7 | C3 | C4 | H9 | 179.7° | 180.0° |
| N1 | C7 | C3 | C4 | 0.2° | 0.2° |
| C7 | N1 | C5 | H8 | 180.0° | 179.9° |
| C7 | N1 | C5 | C4 | 0.8° | 0.2° |
| C7 | N1 | C5 | C6 | 179.2° | 180.0° |
| N1 | C7 | C8 | H1 | 0.2° | 0.2° |
| C3 | C4 | C5 | N1 | 0.7° | 0.1° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.0° | 179.9° |
| N1 | C5 | C4 | C6 | 178.3° | 179.8° |
| N1 | C5 | C6 | O2 | 16.1° | 0.0° |
| N1 | C5 | C6 | H7 | 163.9° | 180.0° |
| N1 | C5 | C4 | H9 | 179.3° | 179.9° |
| C4 | C5 | C6 | O2 | 165.9° | 179.8° |
| C4 | C5 | C6 | H7 | 14.1° | 0.2° |
| C4 | C5 | N1 | H8 | 179.2° | 179.9° |
| C5 | C6 | O2 | H7 | 180.0° | 180.0° |
| C6 | C5 | N1 | H8 | 0.8° | 0.1° |
| C6 | C5 | C4 | H9 | 1.0° | 0.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.3° |
| H2 | C9 | C10 | H3 | 0.0° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
