LEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.21Å | 1.21Å | |
| C5 | O | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.48Å | 1.45Å | |
| C4 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N7 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.48Å | |
| N7 | C1 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.27Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.38Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.40Å | Aromatic |
| O | H | sing | 0.97Å | 0.95Å | |
| C | HA | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | O | 120.9° | 120.0° |
| O1 | C5 | C4 | 126.8° | 120.0° |
| O | C5 | C4 | 112.3° | 120.0° |
| C5 | O | H | 109.5° | 116.9° |
| C5 | C4 | C | 120.4° | 120.9° |
| C5 | C4 | C3 | 117.1° | 120.9° |
| C | C4 | C3 | 122.5° | 118.2° |
| C4 | C | C1 | 117.5° | 119.2° |
| C4 | C | HA | 121.3° | 120.4° |
| C4 | C3 | C2 | 116.5° | 118.9° |
| C4 | C3 | H3 | 121.7° | 120.5° |
| C | C1 | N7 | 121.5° | 121.0° |
| C1 | C | HA | 121.3° | 120.3° |
| C | C1 | H1 | 119.2° | 119.5° |
| C3 | C2 | N7 | 121.2° | 120.7° |
| C3 | C2 | C6 | 120.0° | 119.6° |
| C2 | C3 | H3 | 121.7° | 120.6° |
| N7 | C2 | C6 | 118.8° | 119.6° |
| C2 | N7 | C1 | 120.8° | 122.0° |
| C2 | C6 | N3 | 126.2° | 127.2° |
| C2 | C6 | C7 | 127.7° | 127.2° |
| N7 | C1 | H1 | 119.2° | 119.5° |
| N3 | C6 | C7 | 105.7° | 105.6° |
| C6 | N3 | N2 | 111.7° | 108.6° |
| C6 | C7 | N1 | 104.9° | 105.8° |
| C6 | C7 | H7 | 127.5° | 127.1° |
| N3 | N2 | N1 | 107.9° | 111.0° |
| N3 | N2 | H2 | 126.0° | 124.4° |
| N2 | N1 | C7 | 109.8° | 109.0° |
| N1 | N2 | H2 | 126.1° | 124.5° |
| N1 | C7 | H7 | 127.6° | 127.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | O | C4 | 179.6° | 179.8° |
| O1 | C5 | C4 | C | 143.2° | 180.0° |
| O1 | C5 | C4 | C3 | 37.5° | 0.4° |
| O1 | C5 | O | H | 0.0° | 0.1° |
| O | C5 | C4 | C | 36.4° | 0.2° |
| O | C5 | C4 | C3 | 143.0° | 179.5° |
| C5 | C4 | C | C3 | 179.3° | 179.7° |
| C5 | C4 | C | C1 | 179.0° | 179.9° |
| C5 | C4 | C3 | C2 | 178.4° | 180.0° |
| C4 | C5 | O | H | 179.6° | 179.8° |
| C5 | C4 | C | HA | 1.0° | 0.1° |
| C5 | C4 | C3 | H3 | 1.6° | 0.0° |
| C4 | C | C1 | HA | 180.0° | 180.0° |
| C | C4 | C3 | C2 | 0.9° | 0.3° |
| C4 | C | C1 | N7 | 0.3° | 0.0° |
| C | C4 | C3 | H3 | 179.1° | 179.7° |
| C4 | C | C1 | H1 | 179.7° | 180.0° |
| C3 | C4 | C | C1 | 0.3° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N7 | 1.0° | 0.0° |
| C4 | C3 | C2 | C6 | 179.7° | 180.0° |
| C3 | C4 | C | HA | 179.7° | 179.7° |
| C | C1 | N7 | C2 | 0.2° | 0.2° |
| C | C1 | N7 | H1 | 180.0° | 180.0° |
| C3 | C2 | N7 | C6 | 179.3° | 180.0° |
| C3 | C2 | N7 | C1 | 0.5° | 0.2° |
| C3 | C2 | C6 | N3 | 166.8° | 0.0° |
| C3 | C2 | C6 | C7 | 5.9° | 179.7° |
| N7 | C2 | C6 | N3 | 13.9° | 180.0° |
| N7 | C2 | C6 | C7 | 173.4° | 0.4° |
| N7 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | N7 | C1 | H1 | 179.8° | 179.8° |
| C6 | C2 | N7 | C1 | 179.8° | 179.8° |
| C2 | C6 | N3 | C7 | 174.0° | 179.7° |
| C2 | C6 | N3 | N2 | 173.8° | 180.0° |
| C2 | C6 | C7 | N1 | 173.6° | 179.9° |
| C6 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C6 | C7 | H7 | 6.4° | 0.1° |
| N7 | C1 | C | HA | 179.8° | 180.0° |
| C6 | N3 | N2 | N1 | 0.1° | 0.0° |
| N3 | C6 | C7 | N1 | 0.3° | 0.4° |
| N3 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | N3 | N2 | H2 | 179.9° | 180.0° |
| C7 | C6 | N3 | N2 | 0.2° | 0.3° |
| C6 | C7 | N1 | N2 | 0.2° | 0.4° |
| C6 | C7 | N1 | H7 | 180.0° | 179.8° |
| N3 | N2 | N1 | H2 | 180.0° | 180.0° |
| N3 | N2 | N1 | C7 | 0.1° | 0.2° |
| N2 | N1 | C7 | H7 | 179.7° | 179.8° |
| C7 | N1 | N2 | H2 | 179.9° | 179.7° |
| HA | C | C1 | H1 | 0.2° | 0.0° |
