LE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.36Å | |
| C6 | C7 | sing | 1.41Å | 1.45Å | |
| C2 | N8 | sing | 1.38Å | 1.42Å | |
| C7 | C9 | doub | 1.35Å | 1.47Å | |
| N8 | C9 | sing | 1.36Å | 1.38Å | |
| C6 | O10 | doub | 1.22Å | 1.20Å | |
| C5 | C11 | sing | 1.48Å | 1.44Å | |
| C9 | C13 | sing | 1.51Å | 1.53Å | |
| N12 | C13 | sing | 1.46Å | 1.48Å | |
| N12 | C14 | sing | 1.40Å | 1.44Å | |
| C14 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C21 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C22 | sing | 1.39Å | 1.36Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| C20 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.08Å | 1.08Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.08Å | 1.08Å | |
| N8 | H27 | sing | 0.97Å | 1.00Å | |
| N12 | H28 | sing | 0.97Å | 1.00Å | |
| CL16 | C15 | sing | 1.74Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 107.7° | 107.7° |
| C2 | N1 | N4 | 109.7° | 106.6° |
| C2 | N1 | C6 | 121.0° | 120.5° |
| N1 | C2 | N8 | 120.8° | 120.0° |
| C2 | N3 | C5 | 104.4° | 109.8° |
| N3 | C2 | N8 | 131.5° | 132.3° |
| N1 | N4 | C5 | 105.1° | 106.8° |
| N4 | N1 | C6 | 129.0° | 133.0° |
| N3 | C5 | N4 | 112.9° | 109.1° |
| N3 | C5 | C11 | 125.4° | 125.5° |
| N4 | C5 | C11 | 121.7° | 125.4° |
| N1 | C6 | C7 | 118.7° | 119.7° |
| N1 | C6 | O10 | 112.6° | 120.2° |
| C6 | C7 | C9 | 120.5° | 119.6° |
| C7 | C6 | O10 | 128.4° | 120.1° |
| C6 | C7 | H26 | 119.7° | 120.2° |
| C2 | N8 | C9 | 120.7° | 120.2° |
| C2 | N8 | H27 | 119.6° | 119.9° |
| C7 | C9 | N8 | 117.8° | 120.0° |
| C7 | C9 | C13 | 125.3° | 120.0° |
| C9 | C7 | H26 | 119.8° | 120.2° |
| N8 | C9 | C13 | 116.9° | 120.0° |
| C9 | N8 | H27 | 119.6° | 119.9° |
| C5 | C11 | C21 | 116.7° | 120.1° |
| C5 | C11 | C22 | 119.5° | 120.1° |
| C9 | C13 | N12 | 111.0° | 109.5° |
| C9 | C13 | H30 | 109.1° | 109.5° |
| C9 | C13 | H29 | 109.1° | 109.5° |
| C13 | N12 | C14 | 116.7° | 120.0° |
| N12 | C13 | H30 | 109.1° | 109.4° |
| N12 | C13 | H29 | 109.1° | 109.5° |
| C13 | N12 | H28 | 107.6° | 120.0° |
| N12 | C14 | C17 | 115.6° | 120.1° |
| N12 | C14 | C18 | 123.4° | 120.0° |
| C14 | N12 | H28 | 107.7° | 119.9° |
| C17 | C14 | C18 | 120.9° | 119.9° |
| C14 | C17 | C19 | 120.2° | 119.9° |
| C14 | C17 | H31 | 119.9° | 120.0° |
| C14 | C18 | C20 | 119.6° | 119.9° |
| C14 | C18 | H32 | 120.2° | 120.1° |
| C15 | C19 | C17 | 119.5° | 120.1° |
| C19 | C15 | C20 | 120.4° | 120.1° |
| C15 | C19 | H33 | 120.3° | 119.9° |
| C19 | C15 | CL16 | 121.2° | 120.0° |
| C19 | C17 | H31 | 119.9° | 120.1° |
| C17 | C19 | H33 | 120.2° | 120.0° |
| C15 | C20 | C18 | 119.1° | 120.0° |
| C15 | C20 | H34 | 120.4° | 120.0° |
| C20 | C15 | CL16 | 118.4° | 119.9° |
| C20 | C18 | H32 | 120.2° | 120.0° |
| C18 | C20 | H34 | 120.5° | 120.0° |
| C21 | C11 | C22 | 123.8° | 119.8° |
| C11 | C21 | C23 | 118.9° | 119.9° |
| C11 | C21 | H35 | 120.6° | 120.1° |
| C11 | C22 | C24 | 118.6° | 119.9° |
| C11 | C22 | H36 | 120.7° | 120.1° |
| C21 | C23 | C25 | 117.7° | 120.2° |
| C23 | C21 | H35 | 120.6° | 120.1° |
| C21 | C23 | H37 | 121.2° | 120.0° |
| C22 | C24 | C25 | 118.1° | 120.2° |
| C24 | C22 | H36 | 120.7° | 120.0° |
| C22 | C24 | H38 | 121.0° | 119.9° |
| C23 | C25 | C24 | 122.9° | 120.2° |
| C25 | C23 | H37 | 121.1° | 119.9° |
| C23 | C25 | H39 | 118.5° | 119.9° |
| C25 | C24 | H38 | 121.0° | 119.9° |
| C24 | C25 | H39 | 118.6° | 119.9° |
| H30 | C13 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N8 | 178.8° | 180.0° |
| C2 | N1 | N4 | C6 | 173.3° | 179.7° |
| N1 | C2 | N3 | C5 | 1.0° | 0.0° |
| C2 | N1 | N4 | C5 | 1.4° | 0.0° |
| C2 | N1 | C6 | C7 | 8.8° | 0.0° |
| N1 | C2 | N8 | C9 | 1.0° | 0.6° |
| C2 | N1 | C6 | O10 | 176.8° | 180.0° |
| N1 | C2 | N8 | H27 | 179.0° | 180.0° |
| N3 | C2 | N1 | N4 | 1.5° | 0.0° |
| C2 | N3 | C5 | N4 | 0.1° | 0.1° |
| N3 | C2 | N1 | C6 | 175.4° | 179.8° |
| N3 | C2 | N8 | C9 | 179.7° | 179.5° |
| C2 | N3 | C5 | C11 | 179.1° | 179.9° |
| N3 | C2 | N8 | H27 | 0.3° | 0.1° |
| N1 | N4 | C5 | N3 | 0.8° | 0.1° |
| N4 | N1 | C6 | C7 | 178.6° | 179.7° |
| N4 | N1 | C2 | N8 | 179.5° | 180.0° |
| N4 | N1 | C6 | O10 | 4.2° | 0.3° |
| N1 | N4 | C5 | C11 | 178.2° | 179.9° |
| N3 | C5 | N4 | C11 | 179.0° | 179.9° |
| C5 | N3 | C2 | N8 | 179.8° | 179.9° |
| N3 | C5 | C11 | C21 | 156.7° | 180.0° |
| N3 | C5 | C11 | C22 | 22.9° | 0.2° |
| C5 | N4 | N1 | C6 | 174.6° | 179.8° |
| N4 | C5 | C11 | C21 | 22.2° | 0.2° |
| N4 | C5 | C11 | C22 | 158.3° | 179.7° |
| N1 | C6 | C7 | O10 | 173.4° | 180.0° |
| C6 | N1 | C2 | N8 | 5.6° | 0.3° |
| N1 | C6 | C7 | C9 | 7.8° | 0.0° |
| N1 | C6 | C7 | H26 | 172.3° | 180.0° |
| C6 | C7 | C9 | H26 | 180.0° | 179.9° |
| C6 | C7 | C9 | N8 | 3.3° | 0.3° |
| C6 | C7 | C9 | C13 | 175.6° | 180.0° |
| C2 | N8 | C9 | C7 | 0.1° | 0.6° |
| C2 | N8 | C9 | H27 | 180.0° | 179.4° |
| C2 | N8 | C9 | C13 | 178.9° | 179.7° |
| C7 | C9 | N8 | C13 | 179.0° | 179.7° |
| C9 | C7 | C6 | O10 | 178.8° | 180.0° |
| C7 | C9 | C13 | N12 | 106.4° | 115.0° |
| C7 | C9 | C13 | H30 | 13.8° | 125.0° |
| C7 | C9 | C13 | H29 | 133.4° | 5.1° |
| C7 | C9 | N8 | H27 | 179.9° | 180.0° |
| N8 | C9 | C13 | N12 | 72.5° | 64.7° |
| N8 | C9 | C13 | H30 | 167.3° | 55.3° |
| N8 | C9 | C13 | H29 | 47.7° | 175.2° |
| N8 | C9 | C7 | H26 | 176.7° | 179.8° |
| O10 | C6 | C7 | H26 | 1.2° | 0.0° |
| C5 | C11 | C21 | C22 | 179.6° | 179.8° |
| C5 | C11 | C21 | C23 | 179.8° | 179.7° |
| C5 | C11 | C22 | C24 | 179.5° | 179.8° |
| C5 | C11 | C21 | H35 | 0.2° | 0.2° |
| C5 | C11 | C22 | H36 | 0.5° | 0.2° |
| C9 | C13 | N12 | H30 | 120.2° | 120.0° |
| C9 | C13 | N12 | H29 | 120.3° | 120.0° |
| C9 | C13 | N12 | C14 | 89.8° | 180.0° |
| C9 | C13 | H30 | H29 | 119.3° | 120.0° |
| C13 | C9 | C7 | H26 | 4.4° | 0.1° |
| C13 | C9 | N8 | H27 | 1.1° | 0.3° |
| C9 | C13 | N12 | H28 | 149.1° | 0.1° |
| C13 | N12 | C14 | H28 | 121.0° | 179.9° |
| C13 | N12 | C14 | C17 | 110.8° | 180.0° |
| C13 | N12 | C14 | C18 | 74.2° | 0.0° |
| N12 | C13 | H30 | H29 | 119.3° | 120.0° |
| N12 | C14 | C17 | C18 | 175.1° | 180.0° |
| N12 | C14 | C17 | C19 | 177.6° | 179.9° |
| N12 | C14 | C18 | C20 | 179.9° | 179.9° |
| C14 | N12 | C13 | H30 | 30.4° | 60.0° |
| C14 | N12 | C13 | H29 | 149.9° | 60.0° |
| N12 | C14 | C17 | H31 | 2.4° | 0.1° |
| N12 | C14 | C18 | H32 | 0.1° | 0.0° |
| C14 | C17 | C19 | C15 | 1.9° | 0.0° |
| C14 | C17 | C19 | H31 | 180.0° | 179.9° |
| C17 | C14 | C18 | C20 | 5.4° | 0.1° |
| C17 | C14 | C18 | H32 | 174.6° | 180.0° |
| C14 | C17 | C19 | H33 | 178.1° | 179.9° |
| C17 | C14 | N12 | H28 | 10.2° | 0.0° |
| C18 | C14 | C17 | C19 | 2.5° | 0.1° |
| C14 | C18 | C20 | C15 | 3.8° | 0.0° |
| C14 | C18 | C20 | H32 | 180.0° | 179.9° |
| C18 | C14 | C17 | H31 | 177.5° | 180.0° |
| C14 | C18 | C20 | H34 | 176.2° | 180.0° |
| C18 | C14 | N12 | H28 | 164.7° | 180.0° |
| C15 | C19 | C17 | H33 | 180.0° | 180.0° |
| C19 | C15 | C20 | CL16 | 179.0° | 179.7° |
| C19 | C15 | C20 | C18 | 0.6° | 0.0° |
| C15 | C19 | C17 | H31 | 178.1° | 179.9° |
| C19 | C15 | C20 | H34 | 179.5° | 180.0° |
| C17 | C19 | C15 | C20 | 3.4° | 0.0° |
| C17 | C19 | C15 | CL16 | 177.7° | 179.7° |
| C15 | C20 | C18 | H34 | 180.0° | 179.9° |
| C15 | C20 | C18 | H32 | 176.2° | 180.0° |
| C20 | C15 | C19 | H33 | 176.6° | 180.0° |
| C18 | C20 | C15 | CL16 | 179.5° | 179.7° |
| C11 | C21 | C23 | H35 | 180.0° | 179.9° |
| C21 | C11 | C22 | C24 | 1.0° | 0.1° |
| C11 | C21 | C23 | C25 | 1.3° | 0.1° |
| C21 | C11 | C22 | H36 | 179.0° | 180.0° |
| C11 | C21 | C23 | H37 | 178.7° | 180.0° |
| C22 | C11 | C21 | C23 | 0.7° | 0.1° |
| C11 | C22 | C24 | H36 | 180.0° | 180.0° |
| C11 | C22 | C24 | C25 | 1.9° | 0.0° |
| C22 | C11 | C21 | H35 | 179.3° | 180.0° |
| C11 | C22 | C24 | H38 | 178.1° | 180.0° |
| C21 | C23 | C25 | H37 | 180.0° | 180.0° |
| C21 | C23 | C25 | C24 | 2.3° | 0.0° |
| C21 | C23 | C25 | H39 | 177.7° | 180.0° |
| C22 | C24 | C25 | C23 | 2.7° | 0.0° |
| C22 | C24 | C25 | H38 | 180.0° | 180.0° |
| C22 | C24 | C25 | H39 | 177.3° | 180.0° |
| C23 | C25 | C24 | H39 | 180.0° | 180.0° |
| C25 | C23 | C21 | H35 | 178.7° | 180.0° |
| C23 | C25 | C24 | H38 | 177.3° | 180.0° |
| C25 | C24 | C22 | H36 | 178.1° | 180.0° |
| C24 | C25 | C23 | H37 | 177.7° | 180.0° |
| H30 | C13 | N12 | H28 | 90.7° | 120.1° |
| H29 | C13 | N12 | H28 | 28.9° | 120.0° |
| H31 | C17 | C19 | H33 | 1.9° | 0.0° |
| H32 | C18 | C20 | H34 | 3.8° | 0.1° |
| H33 | C19 | C15 | CL16 | 2.3° | 0.4° |
| H34 | C20 | C15 | CL16 | 0.5° | 0.3° |
| H35 | C21 | C23 | H37 | 1.3° | 0.0° |
| H36 | C22 | C24 | H38 | 1.9° | 0.0° |
| H37 | C23 | C25 | H39 | 2.3° | 0.0° |
| H38 | C24 | C25 | H39 | 2.7° | 0.0° |
