45L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | N | sing | 1.37Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C7 | sing | 1.48Å | 1.49Å | |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C2 | C1 | 120.9° | 119.9° |
| C6 | C2 | C3 | 120.9° | 120.0° |
| C2 | C6 | H3 | 109.5° | 109.4° |
| C2 | C6 | H4 | 109.4° | 109.5° |
| C2 | C6 | H5 | 109.5° | 109.5° |
| N1 | N | C7 | 121.9° | 120.0° |
| N | N1 | H6 | 109.5° | 111.0° |
| N | N1 | H7 | 109.5° | 111.0° |
| N1 | N | H8 | 119.1° | 120.1° |
| N | C7 | C | 116.3° | 120.0° |
| N | C7 | O | 122.3° | 120.0° |
| C7 | N | H8 | 119.0° | 120.0° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C2 | C1 | C | 121.3° | 119.9° |
| C2 | C1 | H10 | 119.3° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.3° |
| C2 | C3 | H9 | 119.4° | 119.8° |
| C1 | C | C7 | 120.2° | 120.2° |
| C1 | C | C5 | 119.2° | 119.7° |
| C | C1 | H10 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H1 | 120.0° | 119.9° |
| C4 | C3 | H9 | 119.4° | 119.9° |
| C7 | C | C5 | 120.5° | 120.2° |
| C | C7 | O | 121.4° | 120.0° |
| C | C5 | C4 | 120.0° | 119.9° |
| C | C5 | H2 | 120.0° | 120.1° |
| C5 | C4 | H1 | 120.0° | 119.9° |
| C4 | C5 | H2 | 120.0° | 120.1° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | N1 | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C2 | C1 | C3 | 180.0° | 179.2° |
| C6 | C2 | C1 | C | 179.6° | 180.0° |
| C6 | C2 | C3 | C4 | 179.3° | 179.8° |
| C2 | C6 | H3 | H4 | 120.0° | 120.0° |
| C2 | C6 | H3 | H5 | 120.0° | 120.0° |
| C2 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C2 | C3 | H9 | 0.7° | 0.2° |
| C6 | C2 | C1 | H10 | 0.4° | 0.1° |
| N1 | N | C7 | H8 | 180.0° | 179.9° |
| N1 | N | C7 | C | 167.8° | 180.0° |
| N1 | N | C7 | O | 10.3° | 0.0° |
| N | N1 | H6 | H7 | 120.0° | 124.0° |
| N | C7 | C | C1 | 24.4° | 180.0° |
| N | C7 | C | O | 178.2° | 180.0° |
| N | C7 | C | C5 | 155.0° | 0.0° |
| C7 | N | N1 | H6 | 180.0° | 180.0° |
| C7 | N | N1 | H7 | 60.0° | 56.1° |
| C2 | C1 | C | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C | C7 | 179.6° | 179.5° |
| C2 | C1 | C | C5 | 0.2° | 0.5° |
| C1 | C2 | C6 | H3 | 90.0° | 90.0° |
| C1 | C2 | C6 | H4 | 150.0° | 150.1° |
| C1 | C2 | C6 | H5 | 30.0° | 30.0° |
| C1 | C2 | C3 | H9 | 179.3° | 179.5° |
| C3 | C2 | C1 | C | 0.4° | 0.8° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H1 | 179.4° | 179.8° |
| C3 | C2 | C6 | H3 | 90.0° | 90.8° |
| C3 | C2 | C6 | H4 | 30.0° | 29.2° |
| C3 | C2 | C6 | H5 | 150.0° | 149.2° |
| C3 | C2 | C1 | H10 | 179.6° | 179.1° |
| C1 | C | C7 | C5 | 179.4° | 179.9° |
| C1 | C | C7 | O | 157.4° | 0.0° |
| C1 | C | C5 | C4 | 0.3° | 0.0° |
| C1 | C | C5 | H2 | 179.7° | 179.9° |
| C3 | C4 | C5 | C | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C7 | C | C5 | C4 | 179.7° | 180.0° |
| C7 | C | C5 | H2 | 0.3° | 0.1° |
| C | C7 | N | H8 | 12.2° | 0.1° |
| C7 | C | C1 | H10 | 0.5° | 0.6° |
| C5 | C | C7 | O | 23.2° | 180.0° |
| C | C5 | C4 | H2 | 180.0° | 179.9° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C | C1 | H10 | 179.8° | 179.4° |
| O | C7 | N | H8 | 169.6° | 179.9° |
| C5 | C4 | C3 | H9 | 179.4° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.1° |
| H1 | C4 | C3 | H9 | 0.6° | 0.2° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | N1 | N | H8 | 0.0° | 0.1° |
| H7 | N1 | N | H8 | 120.0° | 124.0° |
