LFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | sing | 1.44Å | 1.43Å | |
| O4 | C13 | sing | 1.36Å | 1.38Å | |
| C12 | O3 | sing | 1.44Å | 1.43Å | |
| C14 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| O3 | C11 | sing | 1.37Å | 1.38Å | |
| C15 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C8 | C7 | sing | 1.52Å | 1.51Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C3 | C4 | doub | 1.32Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | N2 | sing | 1.38Å | 1.47Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| O2 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O4 | C13 | 105.3° | 105.5° |
| O4 | C12 | O3 | 108.4° | 103.8° |
| O4 | C12 | H11 | 109.8° | 110.6° |
| O4 | C12 | H16 | 109.7° | 110.7° |
| O4 | C13 | C14 | 128.1° | 131.4° |
| O4 | C13 | C11 | 110.0° | 108.6° |
| C12 | O3 | C11 | 105.3° | 105.5° |
| O3 | C12 | H11 | 109.8° | 110.6° |
| O3 | C12 | H16 | 109.8° | 110.6° |
| C13 | C14 | C15 | 116.8° | 120.3° |
| C14 | C13 | C11 | 122.0° | 120.0° |
| C13 | C14 | H12 | 121.6° | 119.9° |
| C14 | C15 | C9 | 121.8° | 120.0° |
| C14 | C15 | H10 | 119.1° | 120.0° |
| C15 | C14 | H12 | 121.6° | 119.9° |
| C13 | C11 | O3 | 109.7° | 108.5° |
| C13 | C11 | C10 | 122.2° | 120.0° |
| O3 | C11 | C10 | 128.1° | 131.5° |
| C15 | C9 | C10 | 120.3° | 119.8° |
| C15 | C9 | C1 | 119.0° | 120.1° |
| C9 | C15 | H10 | 119.1° | 119.9° |
| C11 | C10 | C9 | 117.0° | 119.9° |
| C11 | C10 | H9 | 121.5° | 120.1° |
| C10 | C9 | C1 | 120.8° | 120.1° |
| C9 | C10 | H9 | 121.5° | 120.0° |
| C9 | C1 | O1 | 119.9° | 120.0° |
| C9 | C1 | N1 | 118.9° | 120.0° |
| O1 | C1 | N1 | 120.8° | 120.0° |
| C1 | N1 | C8 | 117.3° | 119.6° |
| C1 | N1 | C2 | 123.6° | 119.6° |
| C8 | N1 | C2 | 119.0° | 120.8° |
| N1 | C8 | C7 | 110.5° | 110.4° |
| N1 | C8 | H7 | 109.2° | 109.3° |
| N1 | C8 | H8 | 109.2° | 109.3° |
| N1 | C2 | C3 | 116.3° | 110.0° |
| N1 | C2 | H13 | 107.7° | 109.4° |
| N1 | C2 | H14 | 107.8° | 109.4° |
| C8 | C7 | N2 | 112.9° | 109.2° |
| C8 | C7 | H5 | 108.6° | 109.6° |
| C8 | C7 | H6 | 108.6° | 109.6° |
| C7 | C8 | H7 | 109.2° | 109.3° |
| C7 | C8 | H8 | 109.2° | 109.3° |
| C2 | C3 | C4 | 118.0° | 117.9° |
| C3 | C2 | H13 | 107.7° | 109.4° |
| C3 | C2 | H14 | 107.7° | 109.4° |
| C2 | C3 | H15 | 121.0° | 121.1° |
| C3 | C4 | N2 | 115.1° | 120.9° |
| C3 | C4 | H1 | 122.5° | 119.6° |
| C4 | C3 | H15 | 121.0° | 121.1° |
| C7 | N2 | C4 | 115.6° | 118.3° |
| C7 | N2 | C5 | 120.0° | 120.9° |
| N2 | C7 | H5 | 108.6° | 109.5° |
| N2 | C7 | H6 | 108.6° | 109.5° |
| C4 | N2 | C5 | 124.3° | 120.8° |
| N2 | C4 | H1 | 122.5° | 119.6° |
| N2 | C5 | O2 | 121.6° | 120.0° |
| N2 | C5 | C6 | 119.0° | 120.0° |
| O2 | C5 | C6 | 119.4° | 120.0° |
| C5 | C6 | H2 | 109.5° | 109.4° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.1° |
| H11 | C12 | H16 | 109.4° | 110.4° |
| H13 | C2 | H14 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | O3 | H11 | 119.9° | 118.6° |
| O4 | C12 | O3 | H16 | 119.8° | 118.7° |
| C12 | O4 | C13 | C14 | 172.9° | 162.7° |
| C12 | O4 | C13 | C11 | 7.0° | 17.4° |
| O4 | C12 | O3 | C11 | 11.3° | 27.2° |
| O4 | C12 | H11 | H16 | 120.5° | 122.9° |
| C13 | O4 | C12 | O3 | 11.3° | 27.2° |
| O4 | C13 | C14 | C11 | 179.8° | 180.0° |
| O4 | C13 | C14 | C15 | 179.6° | 179.8° |
| O4 | C13 | C11 | O3 | 0.1° | 0.0° |
| O4 | C13 | C11 | C10 | 179.9° | 180.0° |
| C13 | O4 | C12 | H11 | 108.6° | 91.3° |
| O4 | C13 | C14 | H12 | 0.4° | 0.0° |
| C13 | O4 | C12 | H16 | 131.1° | 145.9° |
| C12 | O3 | C11 | C13 | 7.1° | 17.3° |
| C12 | O3 | C11 | C10 | 173.2° | 162.7° |
| O3 | C12 | H11 | H16 | 120.5° | 122.7° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C14 | C13 | C11 | O3 | 179.9° | 180.0° |
| C13 | C14 | C15 | C9 | 0.9° | 0.2° |
| C14 | C13 | C11 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | H10 | 179.1° | 179.7° |
| C15 | C14 | C13 | C11 | 0.5° | 0.2° |
| C14 | C15 | C9 | H10 | 180.0° | 179.9° |
| C14 | C15 | C9 | C10 | 0.9° | 0.0° |
| C14 | C15 | C9 | C1 | 179.4° | 179.9° |
| C13 | C11 | O3 | C10 | 179.8° | 180.0° |
| C13 | C11 | C10 | C9 | 0.3° | 0.2° |
| C13 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C13 | C14 | H12 | 179.5° | 180.0° |
| O3 | C11 | C10 | C9 | 180.0° | 179.8° |
| O3 | C11 | C10 | H9 | 0.0° | 0.1° |
| C11 | O3 | C12 | H11 | 108.5° | 91.4° |
| C11 | O3 | C12 | H16 | 131.2° | 146.0° |
| C15 | C9 | C10 | C11 | 0.6° | 0.2° |
| C15 | C9 | C10 | C1 | 179.6° | 180.0° |
| C15 | C9 | C1 | O1 | 65.9° | 128.3° |
| C15 | C9 | C1 | N1 | 107.7° | 51.7° |
| C15 | C9 | C10 | H9 | 179.4° | 180.0° |
| C9 | C15 | C14 | H12 | 179.1° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C11 | C10 | C9 | C1 | 179.8° | 179.7° |
| C10 | C9 | C1 | O1 | 113.8° | 51.6° |
| C10 | C9 | C1 | N1 | 72.7° | 128.3° |
| C10 | C9 | C15 | H10 | 179.0° | 180.0° |
| C9 | C1 | O1 | N1 | 173.4° | 180.0° |
| C9 | C1 | N1 | C8 | 120.2° | 174.6° |
| C9 | C1 | N1 | C2 | 61.0° | 5.0° |
| C1 | C9 | C10 | H9 | 0.2° | 0.0° |
| C1 | C9 | C15 | H10 | 0.6° | 0.0° |
| O1 | C1 | N1 | C8 | 53.3° | 5.4° |
| O1 | C1 | N1 | C2 | 125.5° | 175.0° |
| C1 | N1 | C8 | C2 | 178.9° | 179.6° |
| C1 | N1 | C8 | C7 | 102.9° | 114.8° |
| C1 | N1 | C2 | C3 | 179.9° | 97.0° |
| C1 | N1 | C8 | H7 | 17.3° | 5.5° |
| C1 | N1 | C8 | H8 | 137.0° | 124.9° |
| C1 | N1 | C2 | H13 | 59.1° | 142.9° |
| C1 | N1 | C2 | H14 | 58.9° | 23.2° |
| N1 | C8 | C7 | H7 | 120.2° | 120.3° |
| N1 | C8 | C7 | H8 | 120.1° | 120.3° |
| C8 | N1 | C2 | C3 | 1.1° | 82.6° |
| N1 | C8 | C7 | N2 | 48.7° | 58.7° |
| N1 | C8 | C7 | H5 | 71.7° | 61.3° |
| N1 | C8 | C7 | H6 | 169.2° | 178.6° |
| N1 | C8 | H7 | H8 | 119.5° | 119.5° |
| C8 | N1 | C2 | H13 | 122.1° | 37.5° |
| C8 | N1 | C2 | H14 | 119.9° | 157.2° |
| C2 | N1 | C8 | C7 | 76.0° | 64.8° |
| N1 | C2 | C3 | H13 | 121.0° | 120.2° |
| N1 | C2 | C3 | H14 | 121.0° | 120.2° |
| N1 | C2 | C3 | C4 | 53.7° | 65.3° |
| C2 | N1 | C8 | H7 | 163.8° | 174.9° |
| C2 | N1 | C8 | H8 | 44.2° | 55.5° |
| N1 | C2 | H13 | H14 | 116.9° | 119.8° |
| N1 | C2 | C3 | H15 | 126.3° | 114.7° |
| C8 | C7 | N2 | H5 | 120.5° | 120.0° |
| C8 | C7 | N2 | H6 | 120.5° | 120.0° |
| C8 | C7 | N2 | C4 | 45.3° | 86.9° |
| C8 | C7 | N2 | C5 | 137.8° | 93.1° |
| C8 | C7 | H5 | H6 | 118.4° | 120.2° |
| C7 | C8 | H7 | H8 | 119.5° | 119.5° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 3.4° | 4.9° |
| C2 | C3 | C4 | H1 | 176.6° | 175.0° |
| C3 | C2 | H13 | H14 | 116.9° | 119.7° |
| C3 | C4 | N2 | C7 | 73.8° | 69.8° |
| C3 | C4 | N2 | H1 | 180.0° | 180.0° |
| C3 | C4 | N2 | C5 | 109.5° | 110.2° |
| C4 | C3 | C2 | H13 | 174.7° | 54.8° |
| C4 | C3 | C2 | H14 | 67.3° | 174.5° |
| C7 | N2 | C4 | C5 | 176.7° | 180.0° |
| C7 | N2 | C5 | O2 | 43.8° | 0.0° |
| C7 | N2 | C5 | C6 | 137.7° | 179.9° |
| C7 | N2 | C4 | H1 | 106.2° | 110.2° |
| N2 | C7 | H5 | H6 | 118.4° | 120.0° |
| N2 | C7 | C8 | H7 | 168.9° | 179.0° |
| N2 | C7 | C8 | H8 | 71.4° | 61.6° |
| C4 | N2 | C5 | O2 | 139.7° | 180.0° |
| C4 | N2 | C5 | C6 | 38.8° | 0.1° |
| C4 | N2 | C7 | H5 | 165.8° | 33.1° |
| C4 | N2 | C7 | H6 | 75.1° | 153.1° |
| N2 | C4 | C3 | H15 | 176.6° | 175.1° |
| N2 | C5 | O2 | C6 | 178.5° | 179.9° |
| C5 | N2 | C4 | H1 | 70.5° | 69.8° |
| N2 | C5 | C6 | H2 | 178.6° | 0.1° |
| N2 | C5 | C6 | H3 | 61.5° | 120.0° |
| N2 | C5 | C6 | H4 | 58.5° | 119.9° |
| C5 | N2 | C7 | H5 | 17.3° | 146.9° |
| C5 | N2 | C7 | H6 | 101.7° | 26.9° |
| O2 | C5 | C6 | H2 | 0.0° | 180.0° |
| O2 | C5 | C6 | H3 | 120.0° | 60.1° |
| O2 | C5 | C6 | H4 | 120.0° | 60.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.1° |
| H1 | C4 | C3 | H15 | 3.4° | 5.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H7 | 48.4° | 59.0° |
| H5 | C7 | C8 | H8 | 168.1° | 178.4° |
| H6 | C7 | C8 | H7 | 70.6° | 61.1° |
| H6 | C7 | C8 | H8 | 49.1° | 58.3° |
| H10 | C15 | C14 | H12 | 0.9° | 0.1° |
| H13 | C2 | C3 | H15 | 5.3° | 125.2° |
| H14 | C2 | C3 | H15 | 112.7° | 5.5° |
