LFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 113.3° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H11 | 108.5° | 109.5° |
| C1 | C2 | H12 | 108.5° | 109.5° |
| C2 | N1 | C3 | 128.2° | 126.2° |
| C2 | N1 | C5 | 124.7° | 126.1° |
| N1 | C2 | H11 | 108.5° | 109.5° |
| N1 | C2 | H12 | 108.5° | 109.4° |
| C3 | N1 | C5 | 107.2° | 107.7° |
| N1 | C3 | N2 | 111.7° | 109.0° |
| N1 | C3 | H13 | 124.2° | 125.5° |
| N1 | C5 | C4 | 106.5° | 106.9° |
| N1 | C5 | H2 | 126.7° | 126.5° |
| C3 | N2 | C4 | 105.6° | 108.9° |
| N2 | C3 | H13 | 124.2° | 125.5° |
| C5 | C4 | N2 | 109.1° | 107.5° |
| C5 | C4 | C6 | 125.7° | 126.3° |
| C4 | C5 | H2 | 126.7° | 126.6° |
| N2 | C4 | C6 | 125.2° | 126.2° |
| C4 | C6 | O1 | 119.4° | 120.0° |
| C4 | C6 | N3 | 118.3° | 120.0° |
| O1 | C6 | N3 | 122.1° | 120.0° |
| C6 | N3 | C7 | 121.4° | 120.0° |
| C6 | N3 | H1 | 119.3° | 119.9° |
| N3 | C7 | C8 | 114.2° | 109.5° |
| C7 | N3 | H1 | 119.3° | 120.0° |
| N3 | C7 | H3 | 108.3° | 109.4° |
| N3 | C7 | H4 | 108.3° | 109.4° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | C13 | 120.7° | 120.0° |
| C8 | C7 | H3 | 108.3° | 109.5° |
| C8 | C7 | H4 | 108.3° | 109.5° |
| C9 | C8 | C13 | 118.3° | 120.1° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C8 | C9 | H14 | 119.4° | 120.0° |
| C8 | C13 | C12 | 121.1° | 120.0° |
| C8 | C13 | H6 | 119.5° | 120.0° |
| C9 | C10 | C11 | 118.0° | 120.0° |
| C9 | C10 | H5 | 121.0° | 120.0° |
| C10 | C9 | H14 | 119.4° | 120.0° |
| C13 | C12 | C11 | 118.3° | 119.9° |
| C12 | C13 | H6 | 119.4° | 120.0° |
| C13 | C12 | H10 | 120.9° | 120.0° |
| C10 | C11 | C12 | 123.0° | 119.9° |
| C10 | C11 | F1 | 118.5° | 120.0° |
| C11 | C10 | H5 | 121.0° | 120.0° |
| C12 | C11 | F1 | 118.5° | 120.0° |
| C11 | C12 | H10 | 120.9° | 120.0° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H11 | 120.6° | 120.0° |
| C1 | C2 | N1 | H12 | 120.6° | 120.0° |
| C1 | C2 | N1 | C3 | 26.4° | 90.0° |
| C1 | C2 | N1 | C5 | 154.1° | 90.3° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 118.2° | 120.0° |
| C2 | N1 | C3 | C5 | 179.5° | 179.8° |
| C2 | N1 | C3 | N2 | 179.1° | 179.8° |
| C2 | N1 | C5 | C4 | 179.3° | 179.8° |
| C2 | N1 | C5 | H2 | 0.8° | 0.3° |
| N1 | C2 | C1 | H7 | 180.0° | 180.0° |
| N1 | C2 | C1 | H8 | 60.0° | 60.0° |
| N1 | C2 | C1 | H9 | 60.0° | 60.1° |
| N1 | C2 | H11 | H12 | 118.2° | 120.0° |
| C2 | N1 | C3 | H13 | 0.9° | 0.3° |
| N1 | C3 | N2 | H13 | 180.0° | 179.9° |
| C3 | N1 | C5 | C4 | 0.3° | 0.0° |
| N1 | C3 | N2 | C4 | 0.4° | 0.0° |
| C3 | N1 | C5 | H2 | 179.7° | 180.0° |
| C3 | N1 | C2 | H11 | 147.0° | 150.0° |
| C3 | N1 | C2 | H12 | 94.1° | 30.0° |
| C5 | N1 | C3 | N2 | 0.4° | 0.0° |
| N1 | C5 | C4 | H2 | 180.0° | 180.0° |
| N1 | C5 | C4 | N2 | 0.1° | 0.0° |
| N1 | C5 | C4 | C6 | 178.3° | 180.0° |
| C5 | N1 | C2 | H11 | 33.5° | 29.7° |
| C5 | N1 | C2 | H12 | 85.3° | 149.8° |
| C5 | N1 | C3 | H13 | 179.6° | 179.9° |
| C3 | N2 | C4 | C5 | 0.2° | 0.0° |
| C3 | N2 | C4 | C6 | 178.1° | 180.0° |
| C5 | C4 | N2 | C6 | 178.3° | 180.0° |
| C5 | C4 | C6 | O1 | 1.3° | 0.0° |
| C5 | C4 | C6 | N3 | 174.9° | 180.0° |
| N2 | C4 | C6 | O1 | 179.3° | 180.0° |
| N2 | C4 | C6 | N3 | 3.1° | 0.0° |
| N2 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | N2 | C3 | H13 | 179.6° | 179.9° |
| C4 | C6 | O1 | N3 | 176.0° | 180.0° |
| C4 | C6 | N3 | C7 | 170.1° | 180.0° |
| C4 | C6 | N3 | H1 | 9.9° | 0.1° |
| C6 | C4 | C5 | H2 | 1.6° | 0.0° |
| O1 | C6 | N3 | C7 | 5.9° | 0.0° |
| O1 | C6 | N3 | H1 | 174.0° | 179.9° |
| C6 | N3 | C7 | H1 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 72.1° | 180.0° |
| C6 | N3 | C7 | H3 | 167.2° | 60.0° |
| C6 | N3 | C7 | H4 | 48.6° | 60.0° |
| N3 | C7 | C8 | H3 | 120.7° | 120.0° |
| N3 | C7 | C8 | H4 | 120.7° | 120.0° |
| N3 | C7 | C8 | C9 | 134.4° | 90.0° |
| N3 | C7 | C8 | C13 | 46.0° | 89.7° |
| N3 | C7 | H3 | H4 | 117.9° | 119.9° |
| C7 | C8 | C9 | C13 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C7 | C8 | C13 | C12 | 178.9° | 180.0° |
| C8 | C7 | N3 | H1 | 107.9° | 0.1° |
| C8 | C7 | H3 | H4 | 117.8° | 120.1° |
| C7 | C8 | C13 | H6 | 1.1° | 0.1° |
| C7 | C8 | C9 | H14 | 0.2° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 1.5° | 0.3° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C7 | H3 | 104.9° | 30.0° |
| C9 | C8 | C7 | H4 | 13.7° | 150.0° |
| C8 | C9 | C10 | H5 | 179.7° | 179.7° |
| C9 | C8 | C13 | H6 | 178.5° | 179.8° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C13 | C12 | H6 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 2.3° | 0.1° |
| C13 | C8 | C7 | H3 | 74.7° | 150.3° |
| C13 | C8 | C7 | H4 | 166.7° | 30.3° |
| C8 | C13 | C12 | H10 | 177.7° | 179.9° |
| C13 | C8 | C9 | H14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C9 | C10 | C11 | F1 | 179.8° | 179.7° |
| C13 | C12 | C11 | C10 | 1.8° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | F1 | 178.6° | 179.8° |
| C10 | C11 | C12 | F1 | 179.6° | 180.0° |
| C10 | C11 | C12 | H10 | 178.2° | 179.8° |
| C11 | C10 | C9 | H14 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 179.5° | 180.0° |
| C11 | C12 | C13 | H6 | 177.7° | 179.9° |
| F1 | C11 | C10 | H5 | 0.2° | 0.0° |
| F1 | C11 | C12 | H10 | 1.5° | 0.2° |
| H1 | N3 | C7 | H3 | 12.8° | 120.1° |
| H1 | N3 | C7 | H4 | 131.4° | 120.0° |
| H5 | C10 | C9 | H14 | 0.3° | 0.3° |
| H6 | C13 | C12 | H10 | 2.3° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H11 | 59.4° | 60.0° |
| H7 | C1 | C2 | H12 | 59.5° | 60.1° |
| H8 | C1 | C2 | H11 | 60.6° | 180.0° |
| H8 | C1 | C2 | H12 | 179.4° | 60.0° |
| H9 | C1 | C2 | H11 | 179.4° | 59.9° |
| H9 | C1 | C2 | H12 | 60.6° | 180.0° |
