6LE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.50Å | |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C5 | C4 | 119.3° | 120.0° |
| CL | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | C3 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H1 | 120.5° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.0° |
| C5 | C6 | H2 | 120.5° | 120.0° |
| C3 | C2 | C7 | 118.4° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C7 | C6 | H2 | 120.5° | 120.0° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| N | C | C1 | 113.9° | 109.5° |
| N | C | H7 | 108.4° | 109.5° |
| N | C | H8 | 108.4° | 109.4° |
| C | N | H9 | 109.5° | 111.0° |
| C | N | H10 | 109.4° | 111.0° |
| C7 | C2 | C1 | 120.9° | 120.0° |
| C2 | C7 | H3 | 119.5° | 120.0° |
| C2 | C1 | C | 111.0° | 109.4° |
| C2 | C1 | O | 110.0° | 109.5° |
| C2 | C1 | H5 | 108.5° | 109.5° |
| C | C1 | O | 109.4° | 109.5° |
| C | C1 | H5 | 108.4° | 109.5° |
| C1 | C | H7 | 108.4° | 109.5° |
| C1 | C | H8 | 108.4° | 109.5° |
| O | C1 | H5 | 109.7° | 109.4° |
| C1 | O | H6 | 109.5° | 114.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H9 | N | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C5 | C4 | C6 | 178.6° | 180.0° |
| CL | C5 | C4 | C3 | 177.9° | 179.9° |
| CL | C5 | C6 | C7 | 177.4° | 180.0° |
| CL | C5 | C4 | H1 | 2.2° | 0.3° |
| CL | C5 | C6 | H2 | 2.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C4 | C5 | C6 | H2 | 178.8° | 180.0° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 1.5° | 0.2° |
| C4 | C3 | C2 | C1 | 173.9° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.3° | 0.1° |
| C6 | C5 | C4 | H1 | 179.2° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C3 | C2 | C7 | C6 | 1.0° | 0.1° |
| C3 | C2 | C7 | C1 | 175.3° | 179.9° |
| C3 | C2 | C1 | C | 133.9° | 100.0° |
| C3 | C2 | C1 | O | 104.9° | 139.9° |
| C2 | C3 | C4 | H1 | 179.4° | 179.8° |
| C3 | C2 | C7 | H3 | 179.0° | 179.9° |
| C3 | C2 | C1 | H5 | 15.0° | 19.9° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 174.3° | 180.0° |
| N | C | C1 | C2 | 75.3° | 175.0° |
| N | C | C1 | H7 | 120.7° | 120.0° |
| N | C | C1 | H8 | 120.7° | 119.9° |
| N | C | C1 | O | 163.2° | 64.9° |
| N | C | C1 | H5 | 43.7° | 55.0° |
| N | C | H7 | H8 | 118.0° | 120.0° |
| C | N | H9 | H10 | 120.0° | 124.0° |
| C7 | C2 | C1 | C | 50.9° | 80.1° |
| C7 | C2 | C1 | O | 70.3° | 40.0° |
| C2 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C2 | C3 | H4 | 178.6° | 180.0° |
| C7 | C2 | C1 | H5 | 169.8° | 159.9° |
| C2 | C1 | C | O | 121.5° | 120.0° |
| C2 | C1 | C | H5 | 119.0° | 120.0° |
| C2 | C1 | O | H5 | 119.2° | 120.0° |
| C1 | C2 | C7 | H3 | 5.7° | 0.1° |
| C1 | C2 | C3 | H4 | 6.1° | 0.1° |
| C2 | C1 | O | H6 | 180.0° | 60.0° |
| C2 | C1 | C | H7 | 164.1° | 55.0° |
| C2 | C1 | C | H8 | 45.4° | 65.1° |
| C | C1 | O | H5 | 118.7° | 120.0° |
| C | C1 | O | H6 | 57.9° | 60.0° |
| C1 | C | H7 | H8 | 118.0° | 120.0° |
| C1 | C | N | H9 | 180.0° | 180.0° |
| C1 | C | N | H10 | 60.0° | 56.0° |
| O | C1 | C | H7 | 42.5° | 175.0° |
| O | C1 | C | H8 | 76.1° | 55.0° |
| H1 | C4 | C3 | H4 | 0.6° | 0.4° |
| H2 | C6 | C7 | H3 | 0.3° | 0.0° |
| H5 | C1 | O | H6 | 60.8° | 180.0° |
| H5 | C1 | C | H7 | 77.0° | 65.0° |
| H5 | C1 | C | H8 | 164.3° | 175.0° |
| H7 | C | N | H9 | 59.4° | 60.0° |
| H7 | C | N | H10 | 60.6° | 176.1° |
| H8 | C | N | H9 | 59.3° | 60.0° |
| H8 | C | N | H10 | 179.3° | 63.9° |
