LXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.43Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C6 | sing | 1.53Å | 1.54Å | |
| O2 | C7 | sing | 1.47Å | 1.41Å | |
| O2 | C6 | sing | 1.47Å | 1.45Å | |
| C7 | C4 | sing | 1.56Å | 1.62Å | |
| C6 | C5 | sing | 1.56Å | 1.60Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| O3 | C14 | doub | 1.21Å | 1.19Å | |
| C4 | C5 | sing | 1.55Å | 1.60Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | N | sing | 1.34Å | 1.41Å | |
| C14 | N1 | sing | 1.35Å | 1.40Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| N | C2 | sing | 1.35Å | 1.40Å | |
| N1 | C3 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.52Å | 1.49Å | |
| C2 | O | doub | 1.21Å | 1.19Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 122.0° | 120.2° |
| C10 | C9 | C8 | 116.3° | 119.5° |
| C9 | C10 | H5 | 119.0° | 119.9° |
| C10 | C9 | H15 | 121.8° | 120.2° |
| C10 | C11 | C12 | 120.9° | 120.2° |
| C11 | C10 | H5 | 119.0° | 120.0° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| C9 | C8 | C13 | 120.9° | 120.3° |
| C9 | C8 | C7 | 134.8° | 134.8° |
| C8 | C9 | H15 | 121.9° | 120.2° |
| C11 | C12 | C13 | 118.3° | 119.6° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C11 | C12 | H12 | 120.9° | 120.2° |
| C13 | C8 | C7 | 104.1° | 104.9° |
| C8 | C13 | C12 | 121.6° | 120.3° |
| C8 | C13 | C6 | 104.7° | 104.9° |
| C8 | C7 | O2 | 101.9° | 101.4° |
| C8 | C7 | C4 | 106.0° | 105.3° |
| C8 | C7 | H4 | 115.5° | 115.7° |
| C12 | C13 | C6 | 133.6° | 134.8° |
| C13 | C12 | H12 | 120.9° | 120.2° |
| C13 | C6 | O2 | 100.6° | 101.4° |
| C13 | C6 | C5 | 104.5° | 105.3° |
| C13 | C6 | H3 | 115.1° | 115.6° |
| C7 | O2 | C6 | 99.8° | 97.6° |
| O2 | C7 | C4 | 99.8° | 100.7° |
| O2 | C7 | H4 | 117.7° | 116.0° |
| O2 | C6 | C5 | 103.9° | 100.7° |
| O2 | C6 | H3 | 116.8° | 116.0° |
| C7 | C4 | C5 | 103.0° | 102.2° |
| C7 | C4 | N1 | 115.0° | 110.8° |
| C7 | C4 | H1 | 106.9° | 111.0° |
| C4 | C7 | H4 | 114.0° | 115.6° |
| C6 | C5 | C4 | 98.0° | 102.2° |
| C6 | C5 | O1 | 108.4° | 110.9° |
| C6 | C5 | H2 | 111.5° | 111.1° |
| C5 | C6 | H3 | 114.2° | 115.7° |
| C | C1 | N | 114.1° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C | C1 | H9 | 108.3° | 109.5° |
| C | C1 | H10 | 108.3° | 109.5° |
| O3 | C14 | N | 124.6° | 123.8° |
| O3 | C14 | N1 | 126.4° | 123.8° |
| C5 | C4 | N1 | 115.5° | 110.8° |
| C4 | C5 | O1 | 111.5° | 110.8° |
| C5 | C4 | H1 | 107.1° | 110.9° |
| C4 | C5 | H2 | 111.4° | 110.9° |
| C4 | N1 | C14 | 120.9° | 126.6° |
| C4 | N1 | C3 | 119.4° | 126.7° |
| N1 | C4 | H1 | 108.7° | 110.8° |
| N | C14 | N1 | 109.0° | 112.4° |
| C14 | N | C1 | 124.1° | 124.2° |
| C14 | N | C2 | 110.0° | 111.6° |
| C14 | N1 | C3 | 107.6° | 106.6° |
| C1 | N | C2 | 125.8° | 124.2° |
| N | C1 | H9 | 108.3° | 109.4° |
| N | C1 | H10 | 108.3° | 109.4° |
| O1 | C5 | H2 | 114.8° | 110.7° |
| C5 | O1 | H16 | 109.5° | 114.0° |
| N | C2 | C3 | 108.3° | 105.7° |
| N | C2 | O | 125.4° | 127.2° |
| N1 | C3 | C2 | 103.6° | 103.6° |
| N1 | C3 | H13 | 110.9° | 110.6° |
| N1 | C3 | H14 | 110.9° | 110.6° |
| C3 | C2 | O | 126.2° | 127.2° |
| C2 | C3 | H13 | 110.9° | 110.6° |
| C2 | C3 | H14 | 110.9° | 110.6° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 173.7° | 180.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| C9 | C8 | C13 | C7 | 175.4° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | C6 | 177.1° | 180.0° |
| C9 | C8 | C7 | O2 | 152.5° | 148.0° |
| C9 | C8 | C7 | C4 | 103.6° | 107.4° |
| C9 | C8 | C7 | H4 | 23.7° | 21.6° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 0.4° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C6 | 175.9° | 180.0° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C8 | C13 | C12 | C6 | 176.3° | 179.9° |
| C13 | C8 | C7 | O2 | 33.1° | 32.0° |
| C8 | C13 | C6 | O2 | 29.2° | 32.0° |
| C13 | C8 | C7 | C4 | 70.9° | 72.6° |
| C8 | C13 | C6 | C5 | 78.3° | 72.6° |
| C8 | C13 | C6 | H3 | 155.6° | 158.4° |
| C13 | C8 | C7 | H4 | 161.8° | 158.4° |
| C8 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C8 | C9 | H15 | 179.9° | 180.0° |
| C7 | C8 | C13 | C12 | 175.5° | 179.9° |
| C7 | C8 | C13 | C6 | 1.7° | 0.0° |
| C8 | C7 | O2 | C4 | 108.8° | 108.2° |
| C8 | C7 | O2 | H4 | 127.4° | 126.2° |
| C8 | C7 | O2 | C6 | 51.9° | 51.1° |
| C8 | C7 | C4 | H4 | 128.2° | 129.0° |
| C8 | C7 | C4 | C5 | 69.8° | 70.6° |
| C8 | C7 | C4 | N1 | 56.7° | 47.5° |
| C8 | C7 | C4 | H1 | 177.5° | 171.1° |
| C7 | C8 | C9 | H15 | 6.4° | 0.0° |
| C12 | C13 | C6 | O2 | 154.1° | 148.0° |
| C12 | C13 | C6 | C5 | 98.4° | 107.3° |
| C12 | C13 | C6 | H3 | 27.6° | 21.6° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C13 | C6 | O2 | C7 | 50.1° | 51.1° |
| C13 | C6 | O2 | C5 | 108.0° | 108.2° |
| C13 | C6 | O2 | H3 | 125.2° | 126.1° |
| C13 | C6 | C5 | H3 | 126.6° | 129.0° |
| C13 | C6 | C5 | C4 | 73.6° | 70.6° |
| C13 | C6 | C5 | O1 | 170.5° | 171.2° |
| C13 | C6 | C5 | H2 | 43.3° | 47.7° |
| C6 | C13 | C12 | H12 | 4.1° | 0.1° |
| O2 | C7 | C4 | H4 | 126.3° | 125.9° |
| C7 | O2 | C6 | C5 | 57.9° | 57.1° |
| O2 | C7 | C4 | C5 | 35.7° | 34.5° |
| O2 | C7 | C4 | N1 | 162.2° | 152.6° |
| O2 | C7 | C4 | H1 | 77.0° | 83.8° |
| C7 | O2 | C6 | H3 | 175.3° | 177.2° |
| C6 | O2 | C7 | C4 | 56.9° | 57.1° |
| O2 | C6 | C5 | H3 | 128.4° | 125.9° |
| O2 | C6 | C5 | C4 | 31.4° | 34.5° |
| O2 | C6 | C5 | O1 | 84.5° | 83.7° |
| O2 | C6 | C5 | H2 | 148.3° | 152.7° |
| C6 | O2 | C7 | H4 | 179.3° | 177.3° |
| C7 | C4 | C5 | C6 | 2.2° | 0.0° |
| C7 | C4 | C5 | N1 | 126.2° | 118.1° |
| C7 | C4 | C5 | H1 | 112.6° | 118.4° |
| C7 | C4 | N1 | H1 | 119.8° | 123.7° |
| C7 | C4 | N1 | C14 | 46.2° | 71.7° |
| C7 | C4 | C5 | O1 | 115.6° | 118.2° |
| C7 | C4 | N1 | C3 | 91.7° | 108.1° |
| C7 | C4 | C5 | H2 | 114.7° | 118.4° |
| C6 | C5 | C4 | O1 | 113.4° | 118.2° |
| C6 | C5 | C4 | H2 | 116.9° | 118.4° |
| C6 | C5 | C4 | N1 | 128.3° | 118.2° |
| C6 | C5 | O1 | H2 | 125.3° | 123.7° |
| C6 | C5 | C4 | H1 | 110.4° | 118.3° |
| C6 | C5 | O1 | H16 | 180.0° | 67.2° |
| C | C1 | N | C14 | 117.5° | 89.5° |
| C | C1 | N | H9 | 120.7° | 120.1° |
| C | C1 | N | H10 | 120.7° | 120.0° |
| C | C1 | N | C2 | 65.1° | 89.9° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C | C1 | H9 | H10 | 117.9° | 120.0° |
| O3 | C14 | N1 | C4 | 25.1° | 0.2° |
| O3 | C14 | N | N1 | 178.6° | 180.0° |
| O3 | C14 | N | C1 | 9.1° | 0.3° |
| O3 | C14 | N | C2 | 173.1° | 179.8° |
| O3 | C14 | N1 | C3 | 167.3° | 180.0° |
| C5 | C4 | N1 | H1 | 120.4° | 123.5° |
| C5 | C4 | N1 | C14 | 166.0° | 175.6° |
| C4 | C5 | O1 | H2 | 127.9° | 123.5° |
| C5 | C4 | N1 | C3 | 28.1° | 4.7° |
| C4 | C5 | C6 | H3 | 159.8° | 160.4° |
| C5 | C4 | C7 | H4 | 162.0° | 160.4° |
| C4 | C5 | O1 | H16 | 73.3° | 180.0° |
| C4 | N1 | C14 | N | 153.5° | 179.7° |
| C4 | N1 | C14 | C3 | 142.2° | 179.8° |
| N1 | C4 | C5 | O1 | 118.2° | 123.7° |
| C4 | N1 | C3 | C2 | 155.2° | 180.0° |
| N1 | C4 | C5 | H2 | 11.4° | 0.3° |
| N1 | C4 | C7 | H4 | 71.5° | 81.5° |
| C4 | N1 | C3 | H13 | 36.1° | 61.4° |
| C4 | N1 | C3 | H14 | 85.7° | 61.5° |
| C14 | N | C1 | C2 | 177.4° | 179.4° |
| N | C14 | N1 | C3 | 11.3° | 0.0° |
| C14 | N | C2 | C3 | 2.7° | 0.4° |
| C14 | N | C2 | O | 173.6° | 179.6° |
| C14 | N | C1 | H9 | 3.2° | 30.6° |
| C14 | N | C1 | H10 | 121.8° | 150.5° |
| N1 | C14 | N | C1 | 172.2° | 179.8° |
| N1 | C14 | N | C2 | 5.5° | 0.3° |
| C14 | N1 | C3 | C2 | 12.3° | 0.2° |
| C14 | N1 | C4 | H1 | 73.6° | 52.1° |
| C14 | N1 | C3 | H13 | 106.7° | 118.3° |
| C14 | N1 | C3 | H14 | 131.4° | 118.7° |
| C1 | N | C2 | C3 | 179.6° | 179.9° |
| C1 | N | C2 | O | 4.1° | 0.1° |
| N | C1 | C | H6 | 180.0° | 180.0° |
| N | C1 | C | H7 | 60.0° | 60.0° |
| N | C1 | C | H8 | 60.0° | 60.0° |
| N | C1 | H9 | H10 | 117.9° | 119.9° |
| O1 | C5 | C4 | H1 | 3.0° | 0.2° |
| O1 | C5 | C6 | H3 | 43.9° | 42.2° |
| N | C2 | C3 | N1 | 9.1° | 0.4° |
| N | C2 | C3 | O | 176.3° | 180.0° |
| C2 | N | C1 | H9 | 174.2° | 150.0° |
| C2 | N | C1 | H10 | 55.6° | 30.1° |
| N | C2 | C3 | H13 | 110.0° | 118.2° |
| N | C2 | C3 | H14 | 128.1° | 118.9° |
| N1 | C3 | C2 | H13 | 119.1° | 118.6° |
| N1 | C3 | C2 | H14 | 119.1° | 118.5° |
| N1 | C3 | C2 | O | 167.2° | 179.6° |
| C3 | N1 | C4 | H1 | 148.5° | 128.2° |
| N1 | C3 | H13 | H14 | 122.7° | 122.9° |
| C2 | C3 | H13 | H14 | 122.8° | 122.9° |
| O | C2 | C3 | H13 | 73.7° | 61.8° |
| O | C2 | C3 | H14 | 48.1° | 61.2° |
| H1 | C4 | C5 | H2 | 132.7° | 123.2° |
| H1 | C4 | C7 | H4 | 49.3° | 42.1° |
| H2 | C5 | C6 | H3 | 83.3° | 81.3° |
| H2 | C5 | O1 | H16 | 54.7° | 56.6° |
| H5 | C10 | C11 | H11 | 0.4° | 0.1° |
| H5 | C10 | C9 | H15 | 0.0° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
| H6 | C | C1 | H9 | 59.4° | 60.0° |
| H6 | C | C1 | H10 | 59.3° | 60.0° |
| H7 | C | C1 | H9 | 60.7° | 180.0° |
| H7 | C | C1 | H10 | 179.3° | 60.0° |
| H8 | C | C1 | H9 | 179.3° | 60.0° |
| H8 | C | C1 | H10 | 60.7° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.2° |
