LGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.39Å | 1.45Å | |
| O3 | C10 | doub | 1.22Å | 1.25Å | |
| O2 | C10 | sing | 1.35Å | 1.24Å | |
| C10 | C9 | sing | 1.47Å | 1.50Å | |
| C4 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | 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 | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.8° | 120.0° |
| O1 | C2 | N1 | 121.3° | 120.0° |
| C3 | C2 | N1 | 117.9° | 120.0° |
| C2 | C3 | H8 | 109.5° | 109.4° |
| C2 | C3 | H9 | 109.5° | 109.4° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | N1 | C1 | 118.1° | 120.0° |
| C2 | N1 | C4 | 123.8° | 120.0° |
| C1 | N1 | C4 | 118.1° | 120.0° |
| N1 | C1 | H5 | 109.5° | 109.5° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C4 | C9 | 121.2° | 120.2° |
| N1 | C4 | C5 | 119.3° | 120.1° |
| O3 | C10 | O2 | 124.5° | 120.0° |
| O3 | C10 | C9 | 117.7° | 120.0° |
| O2 | C10 | C9 | 117.8° | 120.0° |
| C10 | O2 | H11 | 109.5° | 117.0° |
| C10 | C9 | C4 | 123.0° | 120.3° |
| C10 | C9 | C8 | 118.4° | 120.2° |
| C9 | C4 | C5 | 119.4° | 119.7° |
| C4 | C9 | C8 | 118.3° | 119.5° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C9 | C8 | H4 | 119.3° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.4° |
| C6 | C5 | H1 | 119.8° | 119.9° |
| C5 | C6 | H2 | 119.7° | 119.8° |
| C8 | C7 | C6 | 119.7° | 120.3° |
| C8 | C7 | H3 | 120.1° | 119.8° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| C7 | C6 | H2 | 119.7° | 119.7° |
| C6 | C7 | H3 | 120.2° | 119.9° |
| H5 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.4° | 109.5° |
| H8 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N1 | 178.6° | 180.0° |
| O1 | C2 | N1 | C1 | 12.7° | 4.8° |
| O1 | C2 | N1 | C4 | 166.4° | 174.9° |
| O1 | C2 | C3 | H8 | 0.0° | 175.0° |
| O1 | C2 | C3 | H9 | 120.0° | 55.0° |
| O1 | C2 | C3 | H10 | 120.0° | 65.0° |
| C3 | C2 | N1 | C1 | 165.9° | 175.2° |
| C3 | C2 | N1 | C4 | 15.0° | 5.1° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H10 | 120.0° | 120.0° |
| C2 | N1 | C1 | C4 | 179.2° | 179.7° |
| C2 | N1 | C4 | C9 | 78.6° | 89.8° |
| C2 | N1 | C4 | C5 | 103.2° | 90.0° |
| C2 | N1 | C1 | H5 | 180.0° | 94.6° |
| C2 | N1 | C1 | H6 | 60.0° | 25.3° |
| C2 | N1 | C1 | H7 | 60.0° | 145.3° |
| N1 | C2 | C3 | H8 | 178.6° | 5.0° |
| N1 | C2 | C3 | H9 | 58.6° | 125.0° |
| N1 | C2 | C3 | H10 | 61.4° | 115.0° |
| C1 | N1 | C4 | C9 | 100.6° | 89.9° |
| C1 | N1 | C4 | C5 | 77.6° | 90.3° |
| N1 | C1 | H5 | H6 | 120.0° | 120.0° |
| N1 | C1 | H5 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C4 | C9 | C10 | 3.8° | 0.0° |
| N1 | C4 | C9 | C5 | 178.2° | 179.8° |
| N1 | C4 | C9 | C8 | 176.7° | 179.8° |
| N1 | C4 | C5 | C6 | 178.3° | 180.0° |
| N1 | C4 | C5 | H1 | 1.7° | 0.0° |
| C4 | N1 | C1 | H5 | 0.8° | 85.1° |
| C4 | N1 | C1 | H6 | 120.8° | 155.0° |
| C4 | N1 | C1 | H7 | 119.2° | 35.0° |
| O3 | C10 | O2 | C9 | 177.7° | 180.0° |
| O3 | C10 | C9 | C4 | 115.8° | 0.0° |
| O3 | C10 | C9 | C8 | 57.1° | 179.8° |
| O3 | C10 | O2 | H11 | 0.0° | 0.0° |
| O2 | C10 | C9 | C4 | 62.1° | 180.0° |
| O2 | C10 | C9 | C8 | 125.0° | 0.3° |
| C10 | C9 | C4 | C8 | 172.9° | 179.8° |
| C10 | C9 | C4 | C5 | 178.1° | 179.8° |
| C10 | C9 | C8 | C7 | 179.1° | 179.8° |
| C10 | C9 | C8 | H4 | 0.9° | 0.0° |
| C9 | C10 | O2 | H11 | 177.7° | 179.9° |
| C9 | C4 | C5 | C6 | 3.5° | 0.2° |
| C4 | C9 | C8 | C7 | 5.9° | 0.4° |
| C9 | C4 | C5 | H1 | 176.5° | 179.8° |
| C4 | C9 | C8 | H4 | 174.1° | 179.7° |
| C5 | C4 | C9 | C8 | 5.2° | 0.4° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.4° | 0.1° |
| C4 | C5 | C6 | H2 | 177.7° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 4.8° | 0.2° |
| C9 | C8 | C7 | H3 | 175.2° | 179.8° |
| C5 | C6 | C7 | C8 | 2.9° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 177.1° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 177.1° | 180.0° |
| C7 | C6 | C5 | H1 | 177.6° | 179.9° |
| C6 | C7 | C8 | H4 | 175.2° | 180.0° |
| H1 | C5 | C6 | H2 | 2.3° | 0.0° |
| H2 | C6 | C7 | H3 | 2.9° | 0.0° |
| H3 | C7 | C8 | H4 | 4.8° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | H9 | H10 | 120.0° | 120.0° |
