LFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.4° | 120.0° |
| C1 | N1 | H1 | 118.8° | 120.0° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.5° | 109.4° |
| N1 | C1 | H11 | 109.4° | 109.5° |
| N1 | C2 | O1 | 120.9° | 120.0° |
| N1 | C2 | C3 | 118.7° | 120.0° |
| C2 | N1 | H1 | 118.8° | 120.0° |
| O1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C3 | C4 | 127.3° | 126.8° |
| C2 | C3 | C11 | 126.4° | 126.7° |
| C4 | C3 | C11 | 106.1° | 106.5° |
| C3 | C4 | N2 | 110.0° | 109.8° |
| C3 | C4 | H2 | 125.0° | 125.1° |
| C3 | C11 | C10 | 134.7° | 134.0° |
| C3 | C11 | C6 | 107.0° | 105.9° |
| C4 | N2 | C6 | 108.4° | 110.4° |
| C4 | N2 | C5 | 125.7° | 124.8° |
| N2 | C4 | H2 | 125.0° | 125.2° |
| C10 | C11 | C6 | 118.3° | 120.1° |
| C11 | C10 | C9 | 119.2° | 119.7° |
| C11 | C10 | H8 | 120.4° | 120.2° |
| C11 | C6 | N2 | 108.4° | 107.4° |
| C11 | C6 | C7 | 122.6° | 119.4° |
| C10 | C9 | C8 | 121.3° | 120.3° |
| C9 | C10 | H8 | 120.4° | 120.2° |
| C10 | C9 | H12 | 119.3° | 119.8° |
| C6 | N2 | C5 | 125.7° | 124.8° |
| N2 | C6 | C7 | 128.8° | 133.2° |
| N2 | C5 | H3 | 109.5° | 109.4° |
| N2 | C5 | H4 | 109.4° | 109.5° |
| N2 | C5 | H5 | 109.5° | 109.5° |
| C6 | C7 | C8 | 117.4° | 119.9° |
| C6 | C7 | H6 | 121.3° | 120.1° |
| C9 | C8 | C7 | 121.1° | 120.6° |
| C9 | C8 | H7 | 119.4° | 119.7° |
| C8 | C9 | H12 | 119.4° | 119.9° |
| C8 | C7 | H6 | 121.3° | 120.0° |
| C7 | C8 | H7 | 119.4° | 119.7° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | O1 | 8.9° | 0.3° |
| C1 | N1 | C2 | C3 | 174.5° | 179.7° |
| N1 | C1 | H9 | H10 | 120.0° | 119.9° |
| N1 | C1 | H9 | H11 | 120.0° | 120.1° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 176.6° | 180.0° |
| N1 | C2 | C3 | C4 | 1.0° | 0.0° |
| N1 | C2 | C3 | C11 | 172.3° | 180.0° |
| C2 | N1 | C1 | H9 | 180.0° | 59.9° |
| C2 | N1 | C1 | H10 | 60.0° | 60.0° |
| C2 | N1 | C1 | H11 | 60.0° | 180.0° |
| O1 | C2 | C3 | C4 | 177.7° | 179.9° |
| O1 | C2 | C3 | C11 | 4.3° | 0.0° |
| O1 | C2 | N1 | H1 | 171.1° | 180.0° |
| C2 | C3 | C4 | C11 | 174.4° | 180.0° |
| C2 | C3 | C4 | N2 | 174.6° | 180.0° |
| C2 | C3 | C11 | C10 | 3.7° | 0.0° |
| C2 | C3 | C11 | C6 | 176.6° | 179.8° |
| C3 | C2 | N1 | H1 | 5.5° | 0.0° |
| C2 | C3 | C4 | H2 | 5.4° | 0.2° |
| C3 | C4 | N2 | H2 | 180.0° | 179.8° |
| C4 | C3 | C11 | C10 | 178.2° | 180.0° |
| C4 | C3 | C11 | C6 | 2.1° | 0.2° |
| C3 | C4 | N2 | C6 | 1.8° | 0.2° |
| C3 | C4 | N2 | C5 | 177.5° | 179.8° |
| C11 | C3 | C4 | N2 | 0.2° | 0.0° |
| C3 | C11 | C10 | C6 | 179.7° | 179.8° |
| C3 | C11 | C10 | C9 | 179.4° | 179.2° |
| C3 | C11 | C6 | N2 | 3.2° | 0.3° |
| C3 | C11 | C6 | C7 | 178.9° | 179.9° |
| C11 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C11 | C10 | H8 | 0.6° | 0.2° |
| C4 | N2 | C6 | C11 | 3.1° | 0.3° |
| C4 | N2 | C6 | C5 | 175.6° | 180.0° |
| C4 | N2 | C6 | C7 | 178.5° | 180.0° |
| C4 | N2 | C5 | H3 | 180.0° | 90.0° |
| C4 | N2 | C5 | H4 | 60.0° | 150.0° |
| C4 | N2 | C5 | H5 | 60.0° | 30.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.0° |
| C10 | C11 | C6 | N2 | 177.0° | 179.8° |
| C10 | C11 | C6 | C7 | 1.3° | 0.1° |
| C11 | C10 | C9 | C8 | 0.7° | 1.0° |
| C11 | C10 | C9 | H12 | 179.3° | 179.1° |
| C6 | C11 | C10 | C9 | 0.3° | 0.6° |
| C11 | C6 | N2 | C7 | 175.3° | 179.7° |
| C11 | C6 | N2 | C5 | 178.8° | 179.7° |
| C11 | C6 | C7 | C8 | 2.4° | 0.4° |
| C11 | C6 | C7 | H6 | 177.5° | 179.6° |
| C6 | C11 | C10 | H8 | 179.7° | 179.6° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.7° |
| C10 | C9 | C8 | H7 | 179.5° | 179.3° |
| N2 | C6 | C7 | C8 | 177.2° | 180.0° |
| C6 | N2 | C4 | H2 | 178.2° | 180.0° |
| C6 | N2 | C5 | H3 | 5.1° | 90.0° |
| C6 | N2 | C5 | H4 | 114.9° | 29.9° |
| C6 | N2 | C5 | H5 | 125.1° | 150.0° |
| N2 | C6 | C7 | H6 | 2.8° | 0.1° |
| C5 | N2 | C6 | C7 | 5.9° | 0.0° |
| C5 | N2 | C4 | H2 | 2.5° | 0.0° |
| N2 | C5 | H3 | H4 | 120.0° | 119.9° |
| N2 | C5 | H3 | H5 | 120.0° | 120.0° |
| N2 | C5 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 2.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 178.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 178.0° | 180.0° |
| C8 | C9 | C10 | H8 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 179.5° | 179.4° |
| H1 | N1 | C1 | H9 | 0.0° | 119.7° |
| H1 | N1 | C1 | H10 | 120.0° | 120.3° |
| H1 | N1 | C1 | H11 | 120.0° | 0.4° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 2.0° | 0.0° |
| H7 | C8 | C9 | H12 | 0.5° | 0.6° |
| H8 | C10 | C9 | H12 | 0.7° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
