LXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C22 | sing | 1.39Å | 1.38Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C17 | sing | 1.48Å | 1.46Å | |
| C17 | N18 | sing | 1.35Å | 1.37Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.31Å | Aromatic |
| N18 | C13 | doub | 1.31Å | 1.28Å | Aromatic |
| C14 | C4 | sing | 1.53Å | 1.54Å | |
| N16 | O15 | sing | 1.21Å | 1.42Å | Aromatic |
| C13 | C4 | sing | 1.51Å | 1.48Å | |
| C13 | O15 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C9 | sing | 1.53Å | 1.55Å | |
| C4 | C1 | sing | 1.52Å | 1.51Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| N11 | C6 | trip | 1.14Å | 1.14Å | |
| C6 | C2 | sing | 1.43Å | 1.43Å | |
| C12 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.45Å | 1.42Å | Aromatic |
| C1 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.52Å | 1.50Å | |
| C3 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.34Å | |
| C5 | S7 | sing | 1.70Å | 1.73Å | Aromatic |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| N10 | H30 | sing | 0.97Å | 1.00Å | |
| N10 | H31 | sing | 0.97Å | 1.00Å | |
| N25 | H41 | sing | 0.97Å | 1.00Å | |
| N25 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C22 | C21 | 120.9° | 119.9° |
| N25 | C22 | C23 | 120.7° | 120.0° |
| C22 | N25 | H41 | 109.5° | 120.0° |
| C22 | N25 | H42 | 109.4° | 120.0° |
| C21 | C22 | C23 | 118.4° | 120.1° |
| C22 | C21 | C20 | 120.5° | 120.1° |
| C22 | C21 | H38 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | H39 | 119.6° | 120.0° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C21 | C20 | H37 | 119.6° | 120.0° |
| C20 | C21 | H38 | 119.8° | 119.9° |
| C20 | C19 | C24 | 118.9° | 119.9° |
| C20 | C19 | C17 | 120.3° | 120.0° |
| C19 | C20 | H37 | 119.6° | 120.1° |
| C23 | C24 | C19 | 120.7° | 120.0° |
| C23 | C24 | H40 | 119.7° | 120.0° |
| C24 | C23 | H39 | 119.6° | 120.0° |
| C24 | C19 | C17 | 120.9° | 120.1° |
| C19 | C24 | H40 | 119.6° | 120.0° |
| C19 | C17 | N18 | 121.6° | 126.4° |
| C19 | C17 | N16 | 123.5° | 126.4° |
| N18 | C17 | N16 | 114.9° | 107.1° |
| C17 | N18 | C13 | 102.0° | 105.6° |
| C17 | N16 | O15 | 103.0° | 110.1° |
| N18 | C13 | C4 | 125.4° | 126.5° |
| N18 | C13 | O15 | 115.0° | 107.1° |
| C14 | C4 | C13 | 106.7° | 109.7° |
| C14 | C4 | C9 | 110.9° | 109.6° |
| C14 | C4 | C1 | 111.9° | 109.6° |
| C4 | C14 | H34 | 109.5° | 109.5° |
| C4 | C14 | H35 | 109.5° | 109.5° |
| C4 | C14 | H36 | 109.5° | 109.5° |
| N16 | O15 | C13 | 105.0° | 110.1° |
| C4 | C13 | O15 | 119.6° | 126.4° |
| C13 | C4 | C9 | 108.4° | 109.6° |
| C13 | C4 | C1 | 110.7° | 109.6° |
| C9 | C4 | C1 | 108.2° | 108.8° |
| C4 | C9 | C12 | 112.4° | 109.1° |
| C4 | C9 | H28 | 108.7° | 109.5° |
| C4 | C9 | H29 | 108.7° | 109.5° |
| C4 | C1 | C2 | 124.7° | 124.1° |
| C4 | C1 | C3 | 123.3° | 123.6° |
| C9 | C12 | C8 | 109.8° | 109.0° |
| C9 | C12 | H33 | 109.4° | 109.5° |
| C9 | C12 | H32 | 109.4° | 109.6° |
| C12 | C9 | H28 | 108.7° | 109.5° |
| C12 | C9 | H29 | 108.7° | 109.5° |
| N11 | C6 | C2 | 177.1° | 180.0° |
| C6 | C2 | C1 | 124.9° | 123.3° |
| C6 | C2 | C5 | 121.6° | 123.3° |
| C12 | C8 | C3 | 108.9° | 108.8° |
| C12 | C8 | H27 | 109.6° | 109.6° |
| C12 | C8 | H26 | 109.6° | 109.8° |
| C8 | C12 | H33 | 109.4° | 109.6° |
| C8 | C12 | H32 | 109.4° | 109.6° |
| C2 | C1 | C3 | 111.9° | 112.3° |
| C1 | C2 | C5 | 113.2° | 113.4° |
| C1 | C3 | C8 | 125.7° | 124.3° |
| C1 | C3 | S7 | 112.7° | 110.8° |
| C2 | C5 | N10 | 128.6° | 124.7° |
| C2 | C5 | S7 | 110.7° | 110.7° |
| C8 | C3 | S7 | 121.6° | 124.9° |
| C3 | C8 | H27 | 109.6° | 109.6° |
| C3 | C8 | H26 | 109.6° | 109.5° |
| C3 | S7 | C5 | 91.5° | 92.7° |
| N10 | C5 | S7 | 120.7° | 124.6° |
| C5 | N10 | H30 | 109.5° | 120.0° |
| C5 | N10 | H31 | 109.5° | 120.0° |
| H27 | C8 | H26 | 109.4° | 109.6° |
| H33 | C12 | H32 | 109.5° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.5° |
| H34 | C14 | H36 | 109.5° | 109.5° |
| H35 | C14 | H36 | 109.5° | 109.5° |
| H28 | C9 | H29 | 109.5° | 109.6° |
| H30 | N10 | H31 | 109.5° | 120.0° |
| H41 | N25 | H42 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C22 | C21 | C23 | 178.1° | 180.0° |
| N25 | C22 | C21 | C20 | 179.4° | 180.0° |
| N25 | C22 | C23 | C24 | 179.9° | 179.8° |
| N25 | C22 | C21 | H38 | 0.6° | 0.0° |
| N25 | C22 | C23 | H39 | 0.1° | 0.0° |
| C22 | N25 | H41 | H42 | 120.0° | 179.9° |
| C22 | C21 | C20 | H38 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C21 | C22 | C23 | C24 | 2.0° | 0.3° |
| C22 | C21 | C20 | H37 | 179.7° | 179.7° |
| C21 | C22 | C23 | H39 | 178.0° | 180.0° |
| C21 | C22 | N25 | H41 | 180.0° | 0.1° |
| C21 | C22 | N25 | H42 | 60.0° | 180.0° |
| C23 | C22 | C21 | C20 | 1.3° | 0.0° |
| C22 | C23 | C24 | H39 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 1.7° | 0.5° |
| C23 | C22 | C21 | H38 | 178.8° | 180.0° |
| C22 | C23 | C24 | H40 | 178.3° | 180.0° |
| C23 | C22 | N25 | H41 | 1.9° | 179.9° |
| C23 | C22 | N25 | H42 | 121.9° | 0.1° |
| C21 | C20 | C19 | H37 | 180.0° | 179.7° |
| C21 | C20 | C19 | C24 | 0.1° | 0.3° |
| C21 | C20 | C19 | C17 | 179.8° | 179.7° |
| C20 | C19 | C24 | C23 | 0.6° | 0.5° |
| C20 | C19 | C24 | C17 | 179.7° | 180.0° |
| C20 | C19 | C17 | N18 | 2.0° | 174.8° |
| C20 | C19 | C17 | N16 | 179.7° | 5.3° |
| C19 | C20 | C21 | H38 | 179.8° | 180.0° |
| C20 | C19 | C24 | H40 | 179.4° | 180.0° |
| C23 | C24 | C19 | H40 | 180.0° | 179.5° |
| C23 | C24 | C19 | C17 | 179.1° | 179.5° |
| C24 | C19 | C17 | N18 | 178.4° | 5.2° |
| C24 | C19 | C17 | N16 | 0.7° | 174.7° |
| C24 | C19 | C20 | H37 | 179.9° | 180.0° |
| C19 | C24 | C23 | H39 | 178.3° | 179.8° |
| C19 | C17 | N18 | N16 | 177.9° | 179.9° |
| C19 | C17 | N18 | C13 | 178.8° | 180.0° |
| C19 | C17 | N16 | O15 | 179.6° | 179.9° |
| C17 | C19 | C20 | H37 | 0.3° | 0.0° |
| C17 | C19 | C24 | H40 | 1.0° | 0.0° |
| N18 | C17 | N16 | O15 | 1.8° | 0.0° |
| C17 | N18 | C13 | C4 | 178.5° | 179.9° |
| C17 | N18 | C13 | O15 | 0.4° | 0.2° |
| N16 | C17 | N18 | C13 | 0.9° | 0.1° |
| C17 | N16 | O15 | C13 | 1.8° | 0.1° |
| N18 | C13 | C4 | C14 | 7.9° | 174.4° |
| N18 | C13 | O15 | N16 | 1.5° | 0.2° |
| N18 | C13 | C4 | O15 | 178.9° | 179.7° |
| N18 | C13 | C4 | C9 | 127.4° | 65.2° |
| N18 | C13 | C4 | C1 | 114.1° | 54.0° |
| C14 | C4 | C13 | C9 | 119.5° | 120.3° |
| C14 | C4 | C13 | C1 | 122.0° | 120.4° |
| C14 | C4 | C13 | O15 | 171.0° | 5.9° |
| C14 | C4 | C9 | C1 | 123.1° | 119.8° |
| C14 | C4 | C9 | C12 | 77.1° | 69.2° |
| C14 | C4 | C1 | C2 | 65.5° | 77.4° |
| C14 | C4 | C1 | C3 | 109.4° | 102.6° |
| C4 | C14 | H34 | H35 | 120.0° | 120.0° |
| C4 | C14 | H34 | H36 | 120.0° | 120.0° |
| C4 | C14 | H35 | H36 | 120.0° | 120.0° |
| C14 | C4 | C9 | H28 | 43.3° | 50.7° |
| C14 | C4 | C9 | H29 | 162.5° | 171.0° |
| N16 | O15 | C13 | C4 | 177.6° | 179.9° |
| C13 | C4 | C9 | C1 | 120.1° | 119.8° |
| C13 | C4 | C9 | C12 | 166.1° | 170.4° |
| C13 | C4 | C1 | C2 | 53.4° | 43.1° |
| C13 | C4 | C1 | C3 | 131.7° | 136.9° |
| C13 | C4 | C14 | H34 | 180.0° | 179.6° |
| C13 | C4 | C14 | H35 | 60.0° | 59.7° |
| C13 | C4 | C14 | H36 | 60.0° | 60.4° |
| C13 | C4 | C9 | H28 | 73.5° | 69.7° |
| C13 | C4 | C9 | H29 | 45.6° | 50.6° |
| O15 | C13 | C4 | C9 | 51.5° | 114.5° |
| O15 | C13 | C4 | C1 | 66.9° | 126.3° |
| C4 | C9 | C12 | H28 | 120.4° | 119.9° |
| C4 | C9 | C12 | H29 | 120.4° | 119.9° |
| C4 | C9 | C12 | C8 | 66.8° | 70.3° |
| C9 | C4 | C1 | C2 | 172.0° | 162.8° |
| C9 | C4 | C1 | C3 | 13.0° | 17.2° |
| C4 | C9 | C12 | H33 | 53.3° | 169.8° |
| C4 | C9 | C12 | H32 | 173.2° | 49.6° |
| C9 | C4 | C14 | H34 | 62.1° | 60.0° |
| C9 | C4 | C14 | H35 | 177.9° | 180.0° |
| C9 | C4 | C14 | H36 | 57.9° | 60.0° |
| C4 | C9 | H28 | H29 | 118.7° | 120.2° |
| C1 | C4 | C9 | C12 | 46.0° | 50.6° |
| C4 | C1 | C2 | C6 | 8.1° | 0.0° |
| C4 | C1 | C2 | C3 | 175.5° | 180.0° |
| C4 | C1 | C2 | C5 | 178.5° | 180.0° |
| C4 | C1 | C3 | C8 | 1.1° | 0.0° |
| C4 | C1 | C3 | S7 | 179.1° | 180.0° |
| C1 | C4 | C14 | H34 | 58.8° | 59.3° |
| C1 | C4 | C14 | H35 | 61.2° | 60.7° |
| C1 | C4 | C14 | H36 | 178.8° | 179.3° |
| C1 | C4 | C9 | H28 | 166.4° | 170.5° |
| C1 | C4 | C9 | H29 | 74.4° | 69.2° |
| C9 | C12 | C8 | H33 | 120.0° | 119.8° |
| C9 | C12 | C8 | H32 | 120.0° | 120.0° |
| C9 | C12 | C8 | C3 | 48.2° | 50.0° |
| C9 | C12 | C8 | H27 | 168.1° | 169.8° |
| C9 | C12 | C8 | H26 | 71.8° | 69.8° |
| C9 | C12 | H33 | H32 | 119.9° | 120.2° |
| C12 | C9 | H28 | H29 | 118.6° | 120.1° |
| N11 | C6 | C2 | C1 | 100.2° | 168.8° |
| N11 | C6 | C2 | C5 | 72.7° | 11.2° |
| C6 | C2 | C1 | C5 | 173.4° | 180.0° |
| C6 | C2 | C1 | C3 | 176.5° | 180.0° |
| C6 | C2 | C5 | N10 | 5.5° | 0.0° |
| C6 | C2 | C5 | S7 | 174.9° | 180.0° |
| C12 | C8 | C3 | C1 | 16.7° | 16.6° |
| C12 | C8 | C3 | H27 | 119.9° | 119.8° |
| C12 | C8 | C3 | H26 | 119.9° | 120.0° |
| C12 | C8 | C3 | S7 | 161.1° | 163.4° |
| C12 | C8 | H27 | H26 | 120.2° | 120.5° |
| C8 | C12 | H33 | H32 | 119.9° | 120.2° |
| C8 | C12 | C9 | H28 | 172.8° | 169.8° |
| C8 | C12 | C9 | H29 | 53.7° | 49.6° |
| C2 | C1 | C3 | C8 | 174.4° | 180.0° |
| C2 | C1 | C3 | S7 | 3.6° | 0.0° |
| C1 | C2 | C5 | N10 | 179.2° | 180.0° |
| C1 | C2 | C5 | S7 | 1.2° | 0.0° |
| C3 | C1 | C2 | C5 | 3.1° | 0.0° |
| C1 | C3 | C8 | S7 | 177.8° | 180.0° |
| C1 | C3 | S7 | C5 | 2.5° | 0.0° |
| C1 | C3 | C8 | H27 | 136.6° | 136.4° |
| C1 | C3 | C8 | H26 | 103.2° | 103.3° |
| C2 | C5 | S7 | C3 | 0.7° | 0.0° |
| C2 | C5 | N10 | S7 | 179.6° | 180.0° |
| C2 | C5 | N10 | H30 | 179.6° | 180.0° |
| C2 | C5 | N10 | H31 | 60.4° | 0.0° |
| C8 | C3 | S7 | C5 | 175.6° | 180.0° |
| C3 | C8 | H27 | H26 | 120.2° | 120.2° |
| C3 | C8 | C12 | H33 | 71.9° | 169.8° |
| C3 | C8 | C12 | H32 | 168.2° | 70.0° |
| C3 | S7 | C5 | N10 | 179.0° | 180.0° |
| S7 | C3 | C8 | H27 | 41.2° | 43.6° |
| S7 | C3 | C8 | H26 | 79.0° | 76.7° |
| C5 | N10 | H30 | H31 | 120.0° | 180.0° |
| S7 | C5 | N10 | H30 | 0.0° | 0.1° |
| S7 | C5 | N10 | H31 | 120.0° | 180.0° |
| H27 | C8 | C12 | H33 | 48.1° | 70.4° |
| H27 | C8 | C12 | H32 | 71.9° | 49.8° |
| H26 | C8 | C12 | H33 | 168.2° | 50.0° |
| H26 | C8 | C12 | H32 | 48.3° | 170.2° |
| H37 | C20 | C21 | H38 | 0.3° | 0.3° |
| H40 | C24 | C23 | H39 | 1.7° | 0.3° |
| H33 | C12 | C9 | H28 | 67.2° | 49.9° |
| H33 | C12 | C9 | H29 | 173.7° | 70.3° |
| H32 | C12 | C9 | H28 | 52.8° | 70.3° |
| H32 | C12 | C9 | H29 | 66.4° | 169.5° |
| H34 | C14 | H35 | H36 | 120.0° | 120.0° |
