46L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C2 | sing | 1.38Å | 1.41Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | O | sing | 1.35Å | 1.30Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 115.7° | 120.0° |
| C1 | N | C2 | 120.4° | 120.0° |
| N | C1 | H5 | 109.5° | 109.4° |
| N | C1 | H6 | 109.5° | 109.5° |
| N | C1 | H7 | 109.5° | 109.5° |
| C | N | C2 | 120.5° | 120.0° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C2 | N1 | 114.7° | 119.5° |
| N | C2 | C3 | 121.6° | 119.5° |
| N1 | C2 | C3 | 123.8° | 121.0° |
| C2 | N1 | C7 | 117.3° | 121.6° |
| C2 | C3 | C4 | 117.5° | 119.4° |
| C2 | C3 | H4 | 121.3° | 120.3° |
| N1 | C7 | C5 | 123.7° | 120.5° |
| N1 | C7 | H2 | 118.2° | 119.7° |
| C3 | C4 | C5 | 120.1° | 118.5° |
| C3 | C4 | H1 | 120.0° | 120.7° |
| C4 | C3 | H4 | 121.2° | 120.3° |
| C7 | C5 | C4 | 117.8° | 119.0° |
| C7 | C5 | C6 | 121.1° | 120.5° |
| C5 | C7 | H2 | 118.2° | 119.8° |
| C4 | C5 | C6 | 121.1° | 120.5° |
| C5 | C4 | H1 | 120.0° | 120.8° |
| C5 | C6 | O1 | 121.7° | 120.0° |
| C5 | C6 | O | 114.8° | 120.0° |
| O1 | C6 | O | 123.5° | 120.0° |
| C6 | O | H3 | 109.5° | 117.0° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C | C2 | 159.2° | 179.9° |
| C1 | N | C2 | N1 | 20.9° | 175.0° |
| C1 | N | C2 | C3 | 159.0° | 4.1° |
| N | C1 | H5 | H6 | 120.0° | 119.9° |
| N | C1 | H5 | H7 | 120.0° | 120.1° |
| N | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | N | C | H8 | 180.0° | 89.9° |
| C1 | N | C | H9 | 60.0° | 30.0° |
| C1 | N | C | H10 | 60.0° | 150.0° |
| C | N | C2 | N1 | 179.1° | 5.0° |
| C | N | C2 | C3 | 0.8° | 175.8° |
| C | N | C1 | H5 | 180.0° | 90.0° |
| C | N | C1 | H6 | 60.0° | 30.0° |
| C | N | C1 | H7 | 60.0° | 150.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C2 | N1 | C3 | 179.9° | 179.2° |
| N | C2 | N1 | C7 | 179.9° | 180.0° |
| N | C2 | C3 | C4 | 179.9° | 179.7° |
| N | C2 | C3 | H4 | 0.1° | 0.3° |
| C2 | N | C1 | H5 | 20.8° | 90.1° |
| C2 | N | C1 | H6 | 140.8° | 150.0° |
| C2 | N | C1 | H7 | 99.2° | 30.0° |
| C2 | N | C | H8 | 20.9° | 90.0° |
| C2 | N | C | H9 | 99.2° | 150.0° |
| C2 | N | C | H10 | 140.8° | 30.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | N1 | C7 | C5 | 0.2° | 0.6° |
| C2 | N1 | C7 | H2 | 179.8° | 179.5° |
| N1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C3 | C2 | N1 | C7 | 0.2° | 0.8° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| N1 | C7 | C5 | H2 | 180.0° | 179.9° |
| N1 | C7 | C5 | C4 | 0.0° | 0.0° |
| N1 | C7 | C5 | C6 | 179.1° | 180.0° |
| C3 | C4 | C5 | C7 | 0.2° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.3° | 179.7° |
| C7 | C5 | C4 | C6 | 179.2° | 180.0° |
| C7 | C5 | C6 | O1 | 2.9° | 179.9° |
| C7 | C5 | C6 | O | 177.9° | 0.0° |
| C7 | C5 | C4 | H1 | 179.8° | 180.0° |
| C4 | C5 | C6 | O1 | 178.0° | 0.0° |
| C4 | C5 | C6 | O | 1.2° | 180.0° |
| C4 | C5 | C7 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C5 | C6 | O1 | O | 179.1° | 180.0° |
| C6 | C5 | C4 | H1 | 0.7° | 0.0° |
| C6 | C5 | C7 | H2 | 0.9° | 0.1° |
| C5 | C6 | O | H3 | 179.2° | 180.0° |
| O1 | C6 | O | H3 | 0.0° | 0.0° |
| H1 | C4 | C3 | H4 | 0.2° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
