LXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.47Å | 1.46Å | |
| C9 | C | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | C3 | sing | 1.53Å | 1.54Å | |
| N | C | sing | 1.35Å | 1.44Å | |
| N | C1 | sing | 1.39Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.54Å | 1.56Å | |
| C3 | C2 | sing | 1.50Å | 1.53Å | |
| C1 | C2 | doub | 1.32Å | 1.55Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.9° | 120.3° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H10 | 120.0° | 119.9° |
| C13 | C12 | H13 | 120.1° | 119.8° |
| C12 | C11 | C10 | 120.8° | 120.2° |
| C12 | C11 | H12 | 119.6° | 119.9° |
| C11 | C12 | H13 | 120.1° | 119.9° |
| C13 | C14 | C9 | 120.0° | 119.8° |
| C14 | C13 | H10 | 120.0° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C11 | C10 | C9 | 119.0° | 119.8° |
| C11 | C10 | H9 | 120.5° | 120.1° |
| C10 | C11 | H12 | 119.6° | 119.9° |
| C14 | C9 | C10 | 120.2° | 119.7° |
| C14 | C9 | C | 120.2° | 120.1° |
| C9 | C14 | H14 | 120.0° | 120.1° |
| O1 | C5 | C6 | 128.1° | 125.5° |
| O1 | C5 | N1 | 124.2° | 125.5° |
| C8 | C7 | C6 | 111.0° | 110.9° |
| C7 | C8 | N | 113.0° | 109.4° |
| C8 | C7 | H5 | 109.1° | 109.2° |
| C8 | C7 | H6 | 109.1° | 109.2° |
| C7 | C8 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C7 | C6 | C5 | 110.1° | 113.8° |
| C7 | C6 | C3 | 115.1° | 113.1° |
| C7 | C6 | H4 | 109.4° | 108.2° |
| C6 | C7 | H5 | 109.1° | 109.2° |
| C6 | C7 | H6 | 109.1° | 109.2° |
| C10 | C9 | C | 119.5° | 120.2° |
| C9 | C10 | H9 | 120.5° | 120.0° |
| C8 | N | C | 122.3° | 120.2° |
| C8 | N | C1 | 115.3° | 119.7° |
| N | C8 | H7 | 108.6° | 109.5° |
| N | C8 | H8 | 108.6° | 109.4° |
| C9 | C | N | 121.0° | 120.0° |
| C9 | C | O | 116.9° | 120.0° |
| C6 | C5 | N1 | 107.7° | 109.0° |
| C5 | C6 | C3 | 103.9° | 104.2° |
| C5 | C6 | H4 | 109.1° | 108.6° |
| C5 | N1 | C4 | 111.4° | 111.0° |
| C5 | N1 | H1 | 124.3° | 124.5° |
| C6 | C3 | C4 | 99.8° | 101.3° |
| C6 | C3 | C2 | 114.5° | 110.8° |
| C3 | C6 | H4 | 109.0° | 108.8° |
| C6 | C3 | H16 | 110.2° | 110.5° |
| C | N | C1 | 122.3° | 120.1° |
| N | C | O | 122.1° | 120.0° |
| N | C1 | C2 | 116.4° | 120.5° |
| N | C1 | H11 | 121.8° | 119.7° |
| N1 | C4 | C3 | 103.3° | 104.5° |
| C4 | N1 | H1 | 124.3° | 124.5° |
| N1 | C4 | H2 | 111.0° | 110.4° |
| N1 | C4 | H3 | 111.0° | 110.4° |
| C4 | C3 | C2 | 111.5° | 111.7° |
| C3 | C4 | H2 | 111.0° | 110.4° |
| C3 | C4 | H3 | 111.0° | 110.6° |
| C4 | C3 | H16 | 109.9° | 110.8° |
| C3 | C2 | C1 | 116.4° | 117.2° |
| C3 | C2 | H15 | 121.8° | 121.4° |
| C2 | C3 | H16 | 110.4° | 111.4° |
| C2 | C1 | H11 | 121.8° | 119.8° |
| C1 | C2 | H15 | 121.8° | 121.4° |
| H2 | C4 | H3 | 109.5° | 110.4° |
| H5 | C7 | H6 | 109.5° | 109.2° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | C9 | 0.3° | 0.5° |
| C13 | C12 | C11 | H12 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 179.7° | 179.4° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C12 | C11 | C10 | H9 | 179.4° | 179.7° |
| C11 | C12 | C13 | H10 | 179.9° | 179.7° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C13 | C14 | C9 | C10 | 0.9° | 0.4° |
| C13 | C14 | C9 | C | 176.3° | 179.5° |
| C14 | C13 | C12 | H13 | 179.9° | 179.8° |
| C11 | C10 | C9 | C14 | 1.0° | 0.2° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C11 | C10 | C9 | C | 176.2° | 179.7° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C14 | C9 | C10 | C | 177.2° | 179.9° |
| C14 | C9 | C | N | 96.3° | 147.8° |
| C14 | C9 | C | O | 82.9° | 32.3° |
| C14 | C9 | C10 | H9 | 178.9° | 180.0° |
| C9 | C14 | C13 | H10 | 179.7° | 180.0° |
| O1 | C5 | C6 | C7 | 33.6° | 35.9° |
| O1 | C5 | C6 | N1 | 179.6° | 179.7° |
| O1 | C5 | C6 | C3 | 157.4° | 159.5° |
| O1 | C5 | N1 | C4 | 179.4° | 178.6° |
| O1 | C5 | N1 | H1 | 0.6° | 1.7° |
| O1 | C5 | C6 | H4 | 86.5° | 84.7° |
| C8 | C7 | C6 | H5 | 120.2° | 120.4° |
| C8 | C7 | C6 | H6 | 120.2° | 120.3° |
| C7 | C8 | N | H7 | 120.5° | 120.0° |
| C7 | C8 | N | H8 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 176.2° | 173.5° |
| C8 | C7 | C6 | C3 | 66.8° | 67.9° |
| C7 | C8 | N | C | 93.2° | 94.4° |
| C7 | C8 | N | C1 | 90.0° | 85.5° |
| C8 | C7 | C6 | H4 | 56.3° | 52.7° |
| C8 | C7 | H5 | H6 | 119.3° | 119.3° |
| C7 | C8 | H7 | H8 | 118.4° | 120.0° |
| C6 | C7 | C8 | N | 66.7° | 61.4° |
| C7 | C6 | C5 | C3 | 123.8° | 123.6° |
| C7 | C6 | C5 | H4 | 120.1° | 120.6° |
| C7 | C6 | C5 | N1 | 146.8° | 144.4° |
| C7 | C6 | C3 | H4 | 123.4° | 120.3° |
| C7 | C6 | C3 | C4 | 155.2° | 154.0° |
| C7 | C6 | C3 | C2 | 85.5° | 87.4° |
| C6 | C7 | H5 | H6 | 119.3° | 119.3° |
| C6 | C7 | C8 | H7 | 53.8° | 58.7° |
| C6 | C7 | C8 | H8 | 172.7° | 178.7° |
| C7 | C6 | C3 | H16 | 39.6° | 36.5° |
| C10 | C9 | C | N | 86.5° | 32.1° |
| C10 | C9 | C | O | 94.4° | 147.8° |
| C9 | C10 | C11 | H12 | 179.4° | 179.9° |
| C10 | C9 | C14 | H14 | 179.1° | 179.5° |
| C8 | N | C | C9 | 3.1° | 174.6° |
| C8 | N | C | C1 | 176.6° | 180.0° |
| C8 | N | C | O | 177.9° | 5.4° |
| C8 | N | C1 | C2 | 71.4° | 71.1° |
| N | C8 | C7 | H5 | 53.5° | 178.3° |
| N | C8 | C7 | H6 | 173.0° | 59.0° |
| N | C8 | H7 | H8 | 118.4° | 120.0° |
| C8 | N | C1 | H11 | 108.6° | 108.9° |
| C9 | C | N | O | 179.1° | 180.0° |
| C9 | C | N | C1 | 173.5° | 5.4° |
| C | C9 | C10 | H9 | 3.8° | 0.1° |
| C | C9 | C14 | H14 | 3.7° | 0.6° |
| C5 | C6 | C3 | H4 | 116.2° | 115.6° |
| C6 | C5 | N1 | C4 | 0.2° | 1.7° |
| C5 | C6 | C3 | C4 | 34.8° | 29.9° |
| C5 | C6 | C3 | C2 | 154.1° | 148.6° |
| C6 | C5 | N1 | H1 | 179.8° | 178.1° |
| C5 | C6 | C7 | H5 | 63.6° | 53.1° |
| C5 | C6 | C7 | H6 | 56.0° | 66.2° |
| C5 | C6 | C3 | H16 | 80.8° | 87.6° |
| N1 | C5 | C6 | C3 | 23.0° | 20.8° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | C3 | 23.0° | 18.0° |
| C5 | N1 | C4 | H2 | 142.0° | 136.8° |
| C5 | N1 | C4 | H3 | 96.0° | 100.9° |
| N1 | C5 | C6 | H4 | 93.1° | 95.0° |
| C6 | C3 | C4 | N1 | 34.9° | 29.1° |
| C6 | C3 | C4 | C2 | 121.4° | 117.9° |
| C6 | C3 | C4 | H16 | 115.8° | 117.2° |
| C6 | C3 | C2 | H16 | 125.1° | 123.4° |
| C6 | C3 | C2 | C1 | 62.2° | 67.9° |
| C6 | C3 | C4 | H2 | 153.9° | 147.9° |
| C6 | C3 | C4 | H3 | 84.1° | 89.7° |
| C3 | C6 | C7 | H5 | 53.4° | 171.8° |
| C3 | C6 | C7 | H6 | 172.9° | 52.5° |
| C6 | C3 | C2 | H15 | 117.8° | 112.3° |
| C | N | C1 | C2 | 111.8° | 108.9° |
| C | N | C8 | H7 | 146.3° | 145.6° |
| C | N | C8 | H8 | 27.3° | 25.6° |
| C | N | C1 | H11 | 68.2° | 71.2° |
| C1 | N | C | O | 5.6° | 174.7° |
| N | C1 | C2 | C3 | 3.0° | 2.5° |
| N | C1 | C2 | H11 | 180.0° | 180.0° |
| C1 | N | C8 | H7 | 30.5° | 34.5° |
| C1 | N | C8 | H8 | 149.5° | 154.5° |
| N | C1 | C2 | H15 | 177.0° | 177.8° |
| N1 | C4 | C3 | H2 | 119.0° | 118.7° |
| N1 | C4 | C3 | H3 | 119.0° | 118.8° |
| N1 | C4 | C3 | C2 | 156.3° | 147.1° |
| N1 | C4 | H2 | H3 | 122.8° | 122.3° |
| N1 | C4 | C3 | H16 | 80.9° | 88.1° |
| C4 | C3 | C2 | H16 | 122.5° | 124.5° |
| C4 | C3 | C2 | C1 | 174.6° | 180.0° |
| C3 | C4 | N1 | H1 | 157.0° | 162.2° |
| C3 | C4 | H2 | H3 | 122.9° | 122.6° |
| C4 | C3 | C6 | H4 | 81.4° | 85.7° |
| C4 | C3 | C2 | H15 | 5.4° | 0.2° |
| C3 | C2 | C1 | H15 | 180.0° | 179.8° |
| C2 | C3 | C4 | H2 | 84.7° | 94.2° |
| C2 | C3 | C4 | H3 | 37.3° | 28.3° |
| C2 | C3 | C6 | H4 | 37.8° | 32.9° |
| C3 | C2 | C1 | H11 | 177.0° | 177.6° |
| C1 | C2 | C3 | H16 | 63.0° | 55.5° |
| H1 | N1 | C4 | H2 | 38.0° | 43.5° |
| H1 | N1 | C4 | H3 | 84.0° | 78.8° |
| H2 | C4 | C3 | H16 | 38.1° | 30.7° |
| H3 | C4 | C3 | H16 | 160.1° | 153.1° |
| H4 | C6 | C7 | H5 | 176.5° | 67.6° |
| H4 | C6 | C7 | H6 | 63.9° | 173.1° |
| H4 | C6 | C3 | H16 | 163.0° | 156.8° |
| H5 | C7 | C8 | H7 | 174.0° | 61.7° |
| H5 | C7 | C8 | H8 | 67.0° | 58.3° |
| H6 | C7 | C8 | H7 | 66.4° | 179.0° |
| H6 | C7 | C8 | H8 | 52.5° | 60.9° |
| H9 | C10 | C11 | H12 | 0.7° | 0.3° |
| H10 | C13 | C12 | H13 | 0.1° | 0.3° |
| H10 | C13 | C14 | H14 | 0.3° | 0.0° |
| H11 | C1 | C2 | H15 | 3.0° | 2.2° |
| H12 | C11 | C12 | H13 | 0.1° | 0.1° |
| H15 | C2 | C3 | H16 | 117.0° | 124.3° |
