LR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | SE1 | sing | 1.96Å | 1.92Å | |
| C12 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.49Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.39Å | 1.40Å | |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | 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 | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| SE1 | H8 | sing | 1.56Å | 1.46Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.3° | 120.3° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C10 | C11 | H2 | 119.8° | 120.0° |
| C11 | C10 | H3 | 119.9° | 119.8° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | H3 | 119.9° | 119.9° |
| C10 | C9 | H7 | 120.0° | 119.9° |
| C11 | C12 | SE1 | 125.6° | 120.1° |
| C11 | C12 | C7 | 119.9° | 119.9° |
| C12 | C11 | H2 | 119.8° | 119.9° |
| C9 | C8 | C7 | 120.5° | 119.9° |
| C9 | C8 | H1 | 119.8° | 120.1° |
| C8 | C9 | H7 | 120.0° | 120.0° |
| SE1 | C12 | C7 | 114.5° | 120.0° |
| C12 | SE1 | H8 | 109.5° | 101.0° |
| C12 | C7 | C8 | 118.9° | 119.6° |
| C12 | C7 | C1 | 117.8° | 120.2° |
| C8 | C7 | C1 | 123.1° | 120.2° |
| C7 | C8 | H1 | 119.7° | 120.0° |
| C7 | C1 | O1 | 120.1° | 120.0° |
| C7 | C1 | N1 | 117.0° | 120.0° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| C1 | N1 | C2 | 125.7° | 120.0° |
| C1 | N1 | H9 | 117.1° | 120.0° |
| N1 | C2 | N2 | 112.5° | 119.7° |
| N1 | C2 | C3 | 124.2° | 119.7° |
| C2 | N1 | H9 | 117.2° | 120.0° |
| N2 | C2 | C3 | 123.3° | 120.6° |
| C2 | N2 | C6 | 117.2° | 121.6° |
| C2 | C3 | C4 | 117.7° | 119.1° |
| C2 | C3 | H4 | 121.1° | 120.4° |
| N2 | C6 | C5 | 123.6° | 120.9° |
| N2 | C6 | H10 | 118.2° | 119.6° |
| C3 | C4 | C5 | 120.0° | 118.5° |
| C4 | C3 | H4 | 121.1° | 120.4° |
| C3 | C4 | H5 | 120.0° | 120.8° |
| C6 | C5 | C4 | 118.3° | 119.3° |
| C6 | C5 | H6 | 120.9° | 120.4° |
| C5 | C6 | H10 | 118.2° | 119.5° |
| C5 | C4 | H5 | 120.0° | 120.8° |
| C4 | C5 | H6 | 120.9° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H3 | 180.0° | 179.3° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.5° |
| C10 | C11 | C12 | SE1 | 179.9° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.4° |
| C11 | C10 | C9 | H7 | 178.9° | 179.5° |
| C9 | C10 | C11 | C12 | 0.2° | 0.7° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.2° | 0.0° |
| C10 | C9 | C8 | H1 | 177.8° | 179.7° |
| C9 | C10 | C11 | H2 | 179.8° | 179.2° |
| C11 | C12 | SE1 | C7 | 179.7° | 179.6° |
| C11 | C12 | C7 | C8 | 1.6° | 0.0° |
| C11 | C12 | C7 | C1 | 177.8° | 180.0° |
| C12 | C11 | C10 | H3 | 179.8° | 180.0° |
| C11 | C12 | SE1 | H8 | 180.0° | 90.0° |
| C9 | C8 | C7 | C12 | 2.4° | 0.3° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C9 | C8 | C7 | C1 | 178.5° | 179.7° |
| C8 | C9 | C10 | H3 | 178.9° | 179.8° |
| SE1 | C12 | C7 | C8 | 178.7° | 179.5° |
| SE1 | C12 | C7 | C1 | 2.5° | 0.5° |
| SE1 | C12 | C11 | H2 | 0.2° | 0.1° |
| C12 | C7 | C8 | C1 | 176.0° | 180.0° |
| C12 | C7 | C1 | O1 | 30.3° | 0.0° |
| C12 | C7 | C1 | N1 | 151.9° | 180.0° |
| C12 | C7 | C8 | H1 | 177.5° | 180.0° |
| C7 | C12 | C11 | H2 | 179.5° | 179.5° |
| C7 | C12 | SE1 | H8 | 0.3° | 89.5° |
| C8 | C7 | C1 | O1 | 145.8° | 180.0° |
| C8 | C7 | C1 | N1 | 32.0° | 0.0° |
| C7 | C8 | C9 | H7 | 177.8° | 180.0° |
| C7 | C1 | O1 | N1 | 177.6° | 180.0° |
| C7 | C1 | N1 | C2 | 172.8° | 174.9° |
| C1 | C7 | C8 | H1 | 1.5° | 0.0° |
| C7 | C1 | N1 | H9 | 7.2° | 5.1° |
| O1 | C1 | N1 | C2 | 4.9° | 5.2° |
| O1 | C1 | N1 | H9 | 175.1° | 174.9° |
| C1 | N1 | C2 | H9 | 180.0° | 179.9° |
| C1 | N1 | C2 | N2 | 38.0° | 5.4° |
| C1 | N1 | C2 | C3 | 140.3° | 174.9° |
| N1 | C2 | N2 | C3 | 178.3° | 179.8° |
| N1 | C2 | N2 | C6 | 180.0° | 179.7° |
| N1 | C2 | C3 | C4 | 179.5° | 179.7° |
| N1 | C2 | C3 | H4 | 0.5° | 0.2° |
| N2 | C2 | C3 | C4 | 1.4° | 0.1° |
| C2 | N2 | C6 | C5 | 1.2° | 0.1° |
| N2 | C2 | C3 | H4 | 178.6° | 180.0° |
| N2 | C2 | N1 | H9 | 142.0° | 174.7° |
| C2 | N2 | C6 | H10 | 178.8° | 180.0° |
| C3 | C2 | N2 | C6 | 1.7° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| C3 | C2 | N1 | H9 | 39.8° | 5.1° |
| N2 | C6 | C5 | H10 | 180.0° | 180.0° |
| N2 | C6 | C5 | C4 | 0.3° | 0.0° |
| N2 | C6 | C5 | H6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.5° | 179.9° |
| C4 | C5 | C6 | H10 | 179.7° | 180.0° |
| H1 | C8 | C9 | H7 | 2.3° | 0.3° |
| H2 | C11 | C10 | H3 | 0.2° | 0.1° |
| H3 | C10 | C9 | H7 | 1.1° | 0.2° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
| H6 | C5 | C6 | H10 | 0.3° | 0.0° |
