4LF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C15 | sing | 1.36Å | 1.38Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O5 | C16 | sing | 1.36Å | 1.42Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.54Å | |
| N3 | C9 | sing | 1.46Å | 1.51Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | O4 | doub | 1.22Å | 1.24Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.46Å | 1.52Å | |
| C7 | C4 | sing | 1.48Å | 1.54Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | doub | 1.34Å | 1.51Å | |
| N2 | C6 | sing | 1.34Å | 1.43Å | |
| C6 | C5 | sing | 1.48Å | 1.55Å | |
| C6 | O3 | doub | 1.21Å | 1.26Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C15 | C14 | 119.4° | 120.0° |
| O6 | C15 | C16 | 119.2° | 120.0° |
| C15 | O6 | H13 | 109.5° | 114.0° |
| C14 | C15 | C16 | 121.4° | 120.0° |
| C15 | C14 | C13 | 118.4° | 120.3° |
| C15 | C14 | H12 | 120.8° | 119.8° |
| C15 | C16 | O5 | 120.1° | 120.1° |
| C15 | C16 | C11 | 118.7° | 119.7° |
| O5 | C16 | C11 | 121.2° | 120.2° |
| C16 | O5 | H14 | 109.5° | 114.0° |
| C14 | C13 | C12 | 121.3° | 120.4° |
| C14 | C13 | H11 | 119.4° | 119.8° |
| C13 | C14 | H12 | 120.8° | 119.8° |
| C16 | C11 | C12 | 119.6° | 119.7° |
| C16 | C11 | C10 | 119.4° | 120.2° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C13 | C12 | H10 | 119.7° | 120.0° |
| C12 | C13 | H11 | 119.3° | 119.8° |
| C12 | C11 | C10 | 120.8° | 120.2° |
| C11 | C12 | H10 | 119.7° | 120.0° |
| C11 | C10 | N3 | 118.9° | 120.0° |
| C11 | C10 | O4 | 119.7° | 120.0° |
| C9 | N3 | C10 | 125.1° | 120.0° |
| N3 | C9 | C8 | 111.4° | 109.5° |
| C9 | N3 | H1 | 117.4° | 120.1° |
| N3 | C9 | H8 | 109.0° | 109.5° |
| N3 | C9 | H9 | 109.0° | 109.5° |
| N3 | C10 | O4 | 120.5° | 120.0° |
| C10 | N3 | H1 | 117.4° | 120.0° |
| C9 | C8 | N2 | 121.5° | 109.5° |
| C9 | C8 | H4 | 106.4° | 109.5° |
| C9 | C8 | H5 | 106.4° | 109.5° |
| C8 | C9 | H8 | 109.0° | 109.4° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| O2 | C7 | C4 | 135.3° | 125.8° |
| O2 | C7 | N2 | 118.3° | 125.8° |
| C8 | N2 | C7 | 112.5° | 125.2° |
| C8 | N2 | C6 | 127.8° | 125.2° |
| N2 | C8 | H4 | 106.4° | 109.5° |
| N2 | C8 | H5 | 106.4° | 109.5° |
| C4 | C7 | N2 | 106.4° | 108.4° |
| C7 | C4 | C5 | 101.2° | 106.8° |
| C7 | C4 | H2 | 129.4° | 126.6° |
| C7 | N2 | C6 | 102.4° | 109.6° |
| C4 | C5 | C6 | 87.1° | 106.8° |
| C5 | C4 | H2 | 129.4° | 126.6° |
| C4 | C5 | H6 | 136.5° | 126.6° |
| N2 | C6 | C5 | 109.4° | 108.4° |
| N2 | C6 | O3 | 131.4° | 125.8° |
| C5 | C6 | O3 | 119.2° | 125.7° |
| C6 | C5 | H6 | 136.4° | 126.6° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C15 | C14 | C16 | 178.2° | 179.7° |
| O6 | C15 | C16 | O5 | 2.8° | 0.3° |
| O6 | C15 | C14 | C13 | 179.1° | 180.0° |
| O6 | C15 | C16 | C11 | 179.8° | 179.7° |
| O6 | C15 | C14 | H12 | 0.9° | 0.1° |
| C14 | C15 | C16 | O5 | 179.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 1.7° | 0.5° |
| C15 | C14 | C13 | C12 | 3.5° | 0.0° |
| C15 | C14 | C13 | H11 | 176.5° | 179.9° |
| C14 | C15 | O6 | H13 | 180.0° | 90.0° |
| C15 | C16 | O5 | C11 | 177.2° | 179.5° |
| C16 | C15 | C14 | C13 | 2.7° | 0.3° |
| C15 | C16 | C11 | C12 | 1.3° | 0.5° |
| C15 | C16 | C11 | C10 | 175.5° | 179.7° |
| C16 | C15 | C14 | H12 | 177.3° | 179.8° |
| C16 | C15 | O6 | H13 | 1.8° | 89.8° |
| C15 | C16 | O5 | H14 | 180.0° | 90.1° |
| O5 | C16 | C11 | C12 | 178.6° | 180.0° |
| O5 | C16 | C11 | C10 | 7.2° | 0.3° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 3.3° | 0.0° |
| C14 | C13 | C12 | H10 | 176.7° | 180.0° |
| C16 | C11 | C12 | C13 | 2.1° | 0.3° |
| C16 | C11 | C12 | C10 | 174.1° | 179.7° |
| C16 | C11 | C10 | N3 | 0.4° | 179.7° |
| C16 | C11 | C10 | O4 | 168.7° | 0.3° |
| C16 | C11 | C12 | H10 | 177.9° | 179.8° |
| C11 | C16 | O5 | H14 | 2.8° | 90.5° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 176.2° | 180.0° |
| C12 | C13 | C14 | H12 | 176.5° | 180.0° |
| C12 | C11 | C10 | N3 | 174.6° | 0.0° |
| C12 | C11 | C10 | O4 | 5.5° | 180.0° |
| C11 | C12 | C13 | H11 | 176.7° | 179.9° |
| C11 | C10 | N3 | C9 | 165.0° | 180.0° |
| C11 | C10 | N3 | O4 | 169.0° | 180.0° |
| C11 | C10 | N3 | H1 | 15.1° | 0.2° |
| C10 | C11 | C12 | H10 | 3.8° | 0.0° |
| C9 | N3 | C10 | H1 | 180.0° | 179.8° |
| N3 | C9 | C8 | H8 | 120.3° | 120.0° |
| N3 | C9 | C8 | H9 | 120.3° | 120.0° |
| C9 | N3 | C10 | O4 | 4.0° | 0.0° |
| N3 | C9 | C8 | N2 | 164.0° | 180.0° |
| N3 | C9 | C8 | H4 | 74.3° | 60.0° |
| N3 | C9 | C8 | H5 | 42.3° | 60.0° |
| N3 | C9 | H8 | H9 | 119.1° | 120.0° |
| C10 | N3 | C9 | C8 | 102.1° | 180.0° |
| C10 | N3 | C9 | H8 | 18.2° | 60.1° |
| C10 | N3 | C9 | H9 | 137.6° | 60.0° |
| C9 | C8 | N2 | H4 | 121.7° | 120.0° |
| C9 | C8 | N2 | H5 | 121.6° | 120.0° |
| C9 | C8 | N2 | C7 | 74.2° | 90.0° |
| C9 | C8 | N2 | C6 | 53.7° | 90.4° |
| C8 | C9 | N3 | H1 | 77.8° | 0.2° |
| C9 | C8 | H4 | H5 | 114.5° | 120.0° |
| C8 | C9 | H8 | H9 | 119.1° | 120.0° |
| O4 | C10 | N3 | H1 | 175.9° | 179.8° |
| O2 | C7 | N2 | C8 | 42.9° | 0.3° |
| O2 | C7 | C4 | N2 | 176.9° | 179.6° |
| O2 | C7 | C4 | C5 | 142.3° | 180.0° |
| O2 | C7 | N2 | C6 | 176.8° | 180.0° |
| O2 | C7 | C4 | H2 | 37.7° | 0.3° |
| C8 | N2 | C7 | C4 | 134.6° | 179.9° |
| C8 | N2 | C7 | C6 | 140.3° | 179.7° |
| C8 | N2 | C6 | C5 | 163.1° | 179.9° |
| C8 | N2 | C6 | O3 | 14.9° | 0.1° |
| N2 | C8 | H4 | H5 | 114.6° | 120.0° |
| N2 | C8 | C9 | H8 | 43.7° | 60.0° |
| N2 | C8 | C9 | H9 | 75.7° | 60.0° |
| C7 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C7 | N2 | C6 | 5.7° | 0.4° |
| C7 | C4 | C5 | C6 | 50.8° | 0.2° |
| C7 | C4 | C5 | H6 | 129.2° | 179.8° |
| N2 | C7 | C4 | C5 | 40.8° | 0.4° |
| C7 | N2 | C6 | C5 | 31.4° | 0.3° |
| C7 | N2 | C6 | O3 | 146.7° | 179.8° |
| N2 | C7 | C4 | H2 | 139.2° | 179.9° |
| C7 | N2 | C8 | H4 | 47.5° | 150.0° |
| C7 | N2 | C8 | H5 | 164.1° | 30.0° |
| C4 | C5 | C6 | N2 | 52.7° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 125.6° | 180.0° |
| N2 | C6 | C5 | O3 | 178.3° | 180.0° |
| C6 | N2 | C8 | H4 | 175.4° | 29.6° |
| C6 | N2 | C8 | H5 | 68.0° | 149.6° |
| N2 | C6 | C5 | H6 | 127.3° | 180.0° |
| C6 | C5 | C4 | H2 | 129.2° | 179.9° |
| O3 | C6 | C5 | H6 | 54.4° | 0.0° |
| H1 | N3 | C9 | H8 | 161.9° | 119.7° |
| H1 | N3 | C9 | H9 | 42.4° | 120.2° |
| H2 | C4 | C5 | H6 | 50.8° | 0.1° |
| H4 | C8 | C9 | H8 | 165.4° | 60.0° |
| H4 | C8 | C9 | H9 | 46.0° | 180.0° |
| H5 | C8 | C9 | H8 | 78.0° | 180.0° |
| H5 | C8 | C9 | H9 | 162.6° | 60.0° |
| H10 | C12 | C13 | H11 | 3.3° | 0.0° |
| H11 | C13 | C14 | H12 | 3.5° | 0.0° |
