LR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.38Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O1 | C7 | 109.7° | 113.8° |
| O1 | C6 | C5 | 111.7° | 109.3° |
| O1 | C6 | H5 | 108.9° | 109.5° |
| O1 | C6 | H6 | 108.9° | 109.6° |
| O1 | C7 | C8 | 111.7° | 109.3° |
| O1 | C7 | H9 | 108.9° | 109.5° |
| O1 | C7 | H10 | 108.9° | 109.6° |
| C6 | C5 | N1 | 110.0° | 109.2° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | N1 | C8 | 111.9° | 110.8° |
| C5 | N1 | C4 | 121.5° | 111.0° |
| N1 | C5 | H3 | 109.3° | 109.5° |
| N1 | C5 | H4 | 109.3° | 109.5° |
| C7 | C8 | N1 | 110.7° | 109.2° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| C8 | C7 | H10 | 108.9° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C7 | C8 | H12 | 109.2° | 109.5° |
| C8 | N1 | C4 | 118.4° | 111.0° |
| N1 | C8 | H11 | 109.2° | 109.5° |
| N1 | C8 | H12 | 109.2° | 109.5° |
| N1 | C4 | C3 | 120.2° | 119.5° |
| N1 | C4 | N2 | 116.8° | 119.5° |
| C3 | C4 | N2 | 123.0° | 120.9° |
| C4 | C3 | C2 | 118.0° | 119.4° |
| C4 | C3 | H2 | 121.0° | 120.3° |
| C4 | N2 | C9 | 117.5° | 121.6° |
| C3 | C2 | C1 | 120.6° | 118.5° |
| C3 | C2 | H1 | 119.7° | 120.7° |
| C2 | C3 | H2 | 121.0° | 120.3° |
| N2 | C9 | C1 | 123.6° | 120.6° |
| N2 | C9 | H13 | 118.2° | 119.8° |
| C2 | C1 | C9 | 117.4° | 119.0° |
| C2 | C1 | C | 118.0° | 120.5° |
| C1 | C2 | H1 | 119.7° | 120.8° |
| C9 | C1 | C | 124.6° | 120.5° |
| C1 | C9 | H13 | 118.2° | 119.7° |
| C1 | C | N | 117.7° | 120.0° |
| C1 | C | O | 119.5° | 120.0° |
| N | C | O | 122.8° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | N | H8 | 120.0° | 120.1° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | H5 | 120.3° | 119.9° |
| O1 | C6 | C5 | H6 | 120.3° | 120.0° |
| O1 | C6 | C5 | N1 | 56.1° | 56.8° |
| C6 | O1 | C7 | C8 | 59.9° | 58.7° |
| O1 | C6 | C5 | H3 | 63.9° | 63.0° |
| O1 | C6 | C5 | H4 | 176.2° | 176.8° |
| O1 | C6 | H5 | H6 | 118.9° | 120.2° |
| C6 | O1 | C7 | H9 | 60.5° | 178.6° |
| C6 | O1 | C7 | H10 | 179.8° | 61.3° |
| C7 | O1 | C6 | C5 | 60.1° | 58.7° |
| O1 | C7 | C8 | H9 | 120.3° | 120.0° |
| O1 | C7 | C8 | H10 | 120.3° | 120.0° |
| O1 | C7 | C8 | N1 | 56.1° | 56.9° |
| C7 | O1 | C6 | H5 | 179.5° | 61.2° |
| C7 | O1 | C6 | H6 | 60.2° | 178.6° |
| O1 | C7 | H9 | H10 | 119.0° | 120.2° |
| O1 | C7 | C8 | H11 | 176.3° | 176.8° |
| O1 | C7 | C8 | H12 | 64.1° | 63.1° |
| C6 | C5 | N1 | H3 | 120.1° | 119.9° |
| C6 | C5 | N1 | H4 | 120.1° | 119.9° |
| C6 | C5 | N1 | C8 | 52.0° | 58.6° |
| C6 | C5 | N1 | C4 | 160.1° | 177.6° |
| C6 | C5 | H3 | H4 | 119.7° | 120.2° |
| C5 | C6 | H5 | H6 | 119.0° | 120.0° |
| C5 | N1 | C8 | C7 | 52.1° | 58.6° |
| C5 | N1 | C8 | C4 | 149.0° | 123.8° |
| C5 | N1 | C4 | C3 | 154.3° | 180.0° |
| C5 | N1 | C4 | N2 | 28.1° | 0.0° |
| N1 | C5 | H3 | H4 | 119.7° | 120.1° |
| N1 | C5 | C6 | H5 | 176.5° | 63.1° |
| N1 | C5 | C6 | H6 | 64.2° | 176.8° |
| C5 | N1 | C8 | H11 | 172.3° | 178.6° |
| C5 | N1 | C8 | H12 | 68.1° | 61.2° |
| C7 | C8 | N1 | H11 | 120.2° | 119.9° |
| C7 | C8 | N1 | H12 | 120.2° | 119.9° |
| C7 | C8 | N1 | C4 | 158.9° | 177.6° |
| C8 | C7 | H9 | H10 | 119.0° | 120.0° |
| C7 | C8 | H11 | H12 | 119.5° | 120.1° |
| C8 | N1 | C4 | C3 | 8.3° | 56.4° |
| C8 | N1 | C4 | N2 | 174.1° | 123.6° |
| C8 | N1 | C5 | H3 | 68.1° | 61.2° |
| C8 | N1 | C5 | H4 | 172.1° | 178.6° |
| N1 | C8 | C7 | H9 | 64.2° | 176.8° |
| N1 | C8 | C7 | H10 | 176.5° | 63.1° |
| N1 | C8 | H11 | H12 | 119.4° | 120.2° |
| N1 | C4 | C3 | N2 | 177.4° | 180.0° |
| N1 | C4 | C3 | C2 | 175.3° | 180.0° |
| N1 | C4 | N2 | C9 | 175.8° | 179.7° |
| N1 | C4 | C3 | H2 | 4.6° | 0.0° |
| C4 | N1 | C5 | H3 | 79.8° | 62.5° |
| C4 | N1 | C5 | H4 | 40.0° | 57.7° |
| C4 | N1 | C8 | H11 | 38.7° | 57.7° |
| C4 | N1 | C8 | H12 | 80.9° | 62.5° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | N2 | C9 | 1.7° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| N2 | C4 | C3 | C2 | 2.1° | 0.0° |
| C4 | N2 | C9 | C1 | 0.6° | 0.5° |
| N2 | C4 | C3 | H2 | 177.9° | 180.0° |
| C4 | N2 | C9 | H13 | 179.4° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 1.9° | 0.3° |
| C3 | C2 | C1 | C | 176.6° | 180.0° |
| N2 | C9 | C1 | C2 | 2.4° | 0.6° |
| N2 | C9 | C1 | H13 | 180.0° | 179.7° |
| N2 | C9 | C1 | C | 176.0° | 179.7° |
| C2 | C1 | C9 | C | 178.4° | 179.7° |
| C2 | C1 | C | N | 175.4° | 180.0° |
| C2 | C1 | C | O | 4.9° | 0.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C9 | H13 | 177.6° | 179.7° |
| C9 | C1 | C | N | 6.2° | 0.3° |
| C9 | C1 | C | O | 173.4° | 179.7° |
| C9 | C1 | C2 | H1 | 178.1° | 179.7° |
| C1 | C | N | O | 179.6° | 180.0° |
| C | C1 | C2 | H1 | 3.4° | 0.0° |
| C1 | C | N | H7 | 179.6° | 0.0° |
| C1 | C | N | H8 | 0.4° | 179.9° |
| C | C1 | C9 | H13 | 4.0° | 0.0° |
| C | N | H7 | H8 | 180.0° | 179.9° |
| O | C | N | H7 | 0.0° | 180.0° |
| O | C | N | H8 | 180.0° | 0.1° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C5 | C6 | H5 | 56.4° | 177.0° |
| H3 | C5 | C6 | H6 | 175.7° | 56.9° |
| H4 | C5 | C6 | H5 | 63.4° | 56.8° |
| H4 | C5 | C6 | H6 | 55.9° | 63.3° |
| H9 | C7 | C8 | H11 | 56.0° | 63.2° |
| H9 | C7 | C8 | H12 | 175.6° | 56.9° |
| H10 | C7 | C8 | H11 | 63.3° | 56.8° |
| H10 | C7 | C8 | H12 | 56.3° | 176.9° |
