LEZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | CL | sing | 1.74Å | 1.75Å | |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | C11 | sing | 1.53Å | 1.55Å | |
| C14 | N13 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.38Å | 1.35Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| N13 | C10 | sing | 1.47Å | 1.48Å | |
| C4 | C7 | sing | 1.47Å | 1.51Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| N9 | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| N17 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.5° | 120.1° |
| C21 | C22 | C23 | 119.5° | 119.9° |
| C22 | C21 | H16 | 119.8° | 120.0° |
| C21 | C22 | H17 | 120.3° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C20 | H15 | 120.1° | 120.1° |
| C20 | C21 | H16 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | CL | 121.5° | 120.0° |
| C23 | C22 | H17 | 120.2° | 120.0° |
| C20 | C19 | C24 | 119.5° | 120.0° |
| C20 | C19 | C18 | 122.0° | 120.0° |
| C19 | C20 | H15 | 120.1° | 119.9° |
| C24 | C23 | CL | 118.3° | 120.1° |
| C23 | C24 | C19 | 120.4° | 120.0° |
| C23 | C24 | H18 | 119.8° | 120.0° |
| C24 | C19 | C18 | 118.3° | 120.0° |
| C19 | C24 | H18 | 119.8° | 120.0° |
| C19 | C18 | N17 | 103.2° | 109.4° |
| C19 | C18 | H13 | 111.0° | 109.5° |
| C19 | C18 | H14 | 111.0° | 109.5° |
| C18 | N17 | C16 | 122.4° | 111.0° |
| N17 | C18 | H13 | 111.0° | 109.5° |
| N17 | C18 | H14 | 111.0° | 109.5° |
| C18 | N17 | H25 | 106.2° | 111.0° |
| N17 | C16 | C15 | 111.6° | 109.5° |
| N17 | C16 | C11 | 113.2° | 109.5° |
| N17 | C16 | H12 | 107.9° | 109.6° |
| C16 | N17 | H25 | 106.1° | 111.0° |
| C16 | C15 | C14 | 113.0° | 109.3° |
| C15 | C16 | C11 | 109.6° | 109.2° |
| C16 | C15 | H10 | 108.6° | 109.5° |
| C16 | C15 | H11 | 108.6° | 109.5° |
| C15 | C16 | H12 | 107.1° | 109.5° |
| C15 | C14 | N13 | 114.2° | 109.5° |
| C15 | C14 | H8 | 108.3° | 109.5° |
| C15 | C14 | H9 | 108.3° | 109.4° |
| C14 | C15 | H10 | 108.6° | 109.5° |
| C14 | C15 | H11 | 108.6° | 109.5° |
| C16 | C11 | C12 | 107.7° | 109.3° |
| C16 | C11 | H4 | 109.9° | 109.5° |
| C16 | C11 | H5 | 109.9° | 109.5° |
| C11 | C16 | H12 | 107.2° | 109.5° |
| C14 | N13 | C12 | 116.5° | 111.2° |
| C14 | N13 | C10 | 112.6° | 111.0° |
| N13 | C14 | H8 | 108.3° | 109.5° |
| N13 | C14 | H9 | 108.3° | 109.4° |
| C2 | C1 | C6 | 121.7° | 120.6° |
| C1 | C2 | C3 | 121.3° | 120.5° |
| C2 | C1 | H1 | 119.1° | 119.6° |
| C1 | C2 | H2 | 119.3° | 119.7° |
| C1 | C6 | C5 | 116.4° | 119.8° |
| C6 | C1 | H1 | 119.1° | 119.7° |
| C1 | C6 | H19 | 121.8° | 120.1° |
| C2 | C3 | C4 | 116.2° | 119.8° |
| C3 | C2 | H2 | 119.3° | 119.7° |
| C2 | C3 | H3 | 121.9° | 120.1° |
| C6 | C5 | C4 | 121.6° | 119.3° |
| C6 | C5 | N9 | 128.9° | 133.5° |
| C5 | C6 | H19 | 121.8° | 120.1° |
| C11 | C12 | N13 | 114.2° | 109.5° |
| C12 | C11 | H4 | 109.9° | 109.5° |
| C12 | C11 | H5 | 109.9° | 109.5° |
| C11 | C12 | H6 | 108.3° | 109.5° |
| C11 | C12 | H7 | 108.3° | 109.5° |
| C3 | C4 | C5 | 122.7° | 120.0° |
| C3 | C4 | C7 | 134.8° | 134.0° |
| C4 | C3 | H3 | 121.9° | 120.1° |
| C4 | C5 | N9 | 109.5° | 107.2° |
| C5 | C4 | C7 | 102.5° | 106.0° |
| C5 | N9 | C8 | 111.2° | 109.9° |
| C5 | N9 | H21 | 124.4° | 125.1° |
| C12 | N13 | C10 | 112.2° | 111.0° |
| N13 | C12 | H6 | 108.3° | 109.5° |
| N13 | C12 | H7 | 108.3° | 109.4° |
| N13 | C10 | C7 | 110.6° | 109.5° |
| N13 | C10 | H22 | 109.2° | 109.5° |
| N13 | C10 | H23 | 109.2° | 109.5° |
| C4 | C7 | C8 | 106.7° | 107.0° |
| C4 | C7 | C10 | 124.5° | 126.5° |
| N9 | C8 | C7 | 110.1° | 109.9° |
| N9 | C8 | H20 | 125.0° | 125.1° |
| C8 | N9 | H21 | 124.4° | 125.0° |
| C8 | C7 | C10 | 128.7° | 126.5° |
| C7 | C8 | H20 | 124.9° | 125.0° |
| C7 | C10 | H22 | 109.2° | 109.5° |
| C7 | C10 | H23 | 109.2° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H22 | C10 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H16 | 180.0° | 179.9° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 2.9° | 0.0° |
| C21 | C22 | C23 | C24 | 1.7° | 0.0° |
| C21 | C22 | C23 | CL | 178.0° | 180.0° |
| C22 | C21 | C20 | H15 | 177.2° | 180.0° |
| C20 | C21 | C22 | C23 | 2.7° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 2.1° | 0.0° |
| C21 | C20 | C19 | C18 | 177.6° | 179.8° |
| C20 | C21 | C22 | H17 | 177.3° | 180.0° |
| C22 | C23 | C24 | CL | 179.7° | 180.0° |
| C22 | C23 | C24 | C19 | 1.0° | 0.0° |
| C23 | C22 | C21 | H16 | 177.3° | 180.0° |
| C22 | C23 | C24 | H18 | 179.0° | 179.7° |
| C20 | C19 | C24 | C23 | 1.2° | 0.0° |
| C20 | C19 | C24 | C18 | 175.7° | 179.8° |
| C20 | C19 | C18 | N17 | 97.9° | 89.7° |
| C20 | C19 | C18 | H13 | 143.1° | 30.2° |
| C20 | C19 | C18 | H14 | 21.1° | 150.3° |
| C19 | C20 | C21 | H16 | 177.1° | 179.9° |
| C20 | C19 | C24 | H18 | 178.8° | 179.7° |
| C23 | C24 | C19 | H18 | 180.0° | 179.7° |
| C23 | C24 | C19 | C18 | 176.9° | 179.8° |
| C24 | C23 | C22 | H17 | 178.3° | 180.0° |
| CL | C23 | C24 | C19 | 178.7° | 180.0° |
| CL | C23 | C22 | H17 | 2.0° | 0.0° |
| CL | C23 | C24 | H18 | 1.3° | 0.3° |
| C24 | C19 | C18 | N17 | 77.7° | 90.1° |
| C24 | C19 | C18 | H13 | 41.3° | 150.0° |
| C24 | C19 | C18 | H14 | 163.3° | 29.9° |
| C24 | C19 | C20 | H15 | 177.9° | 179.9° |
| C19 | C18 | N17 | H13 | 119.0° | 119.9° |
| C19 | C18 | N17 | H14 | 119.0° | 120.0° |
| C19 | C18 | N17 | C16 | 143.3° | 180.0° |
| C19 | C18 | H13 | H14 | 122.9° | 120.1° |
| C18 | C19 | C20 | H15 | 2.4° | 0.3° |
| C18 | C19 | C24 | H18 | 3.1° | 0.1° |
| C19 | C18 | N17 | H25 | 94.9° | 56.1° |
| C18 | N17 | C16 | H25 | 121.8° | 123.9° |
| C18 | N17 | C16 | C15 | 171.9° | 155.0° |
| C18 | N17 | C16 | C11 | 47.7° | 85.3° |
| C18 | N17 | C16 | H12 | 70.7° | 34.8° |
| N17 | C18 | H13 | H14 | 122.9° | 120.0° |
| N17 | C16 | C15 | C11 | 126.2° | 119.9° |
| N17 | C16 | C15 | H12 | 117.9° | 120.2° |
| N17 | C16 | C15 | C14 | 162.2° | 62.3° |
| N17 | C16 | C11 | H12 | 118.8° | 120.2° |
| N17 | C16 | C11 | C12 | 167.5° | 62.2° |
| N17 | C16 | C11 | H4 | 72.8° | 177.8° |
| N17 | C16 | C11 | H5 | 47.7° | 57.7° |
| N17 | C16 | C15 | H10 | 77.3° | 57.7° |
| N17 | C16 | C15 | H11 | 41.7° | 177.8° |
| C16 | N17 | C18 | H13 | 24.3° | 60.0° |
| C16 | N17 | C18 | H14 | 97.7° | 60.0° |
| C16 | C15 | C14 | H10 | 120.5° | 120.0° |
| C16 | C15 | C14 | H11 | 120.5° | 119.9° |
| C15 | C16 | C11 | H12 | 115.8° | 119.9° |
| C16 | C15 | C14 | N13 | 20.7° | 59.1° |
| C15 | C16 | C11 | C12 | 67.2° | 57.7° |
| C15 | C16 | C11 | H4 | 52.5° | 62.3° |
| C15 | C16 | C11 | H5 | 173.0° | 177.6° |
| C16 | C15 | C14 | H8 | 141.4° | 179.2° |
| C16 | C15 | C14 | H9 | 100.1° | 60.8° |
| C16 | C15 | H10 | H11 | 118.4° | 120.1° |
| C15 | C16 | N17 | H25 | 66.3° | 31.0° |
| C14 | C15 | C16 | C11 | 36.0° | 57.6° |
| C15 | C14 | N13 | H8 | 120.7° | 120.0° |
| C15 | C14 | N13 | H9 | 120.7° | 119.9° |
| C15 | C14 | N13 | C12 | 49.1° | 61.8° |
| C15 | C14 | N13 | C10 | 179.2° | 174.2° |
| C15 | C14 | H8 | H9 | 117.8° | 120.0° |
| C14 | C15 | H10 | H11 | 118.4° | 120.1° |
| C14 | C15 | C16 | H12 | 79.9° | 177.5° |
| C16 | C11 | C12 | H4 | 119.7° | 119.9° |
| C16 | C11 | C12 | H5 | 119.7° | 120.0° |
| C16 | C11 | C12 | N13 | 40.6° | 59.2° |
| C16 | C11 | H4 | H5 | 120.8° | 120.1° |
| C16 | C11 | C12 | H6 | 161.3° | 60.8° |
| C16 | C11 | C12 | H7 | 80.1° | 179.2° |
| C11 | C16 | C15 | H10 | 156.5° | 177.6° |
| C11 | C16 | C15 | H11 | 84.5° | 62.3° |
| C11 | C16 | N17 | H25 | 169.5° | 150.7° |
| C14 | N13 | C12 | C11 | 16.5° | 61.8° |
| C14 | N13 | C12 | C10 | 131.9° | 124.0° |
| C14 | N13 | C10 | C7 | 80.4° | 170.0° |
| C14 | N13 | C12 | H6 | 104.2° | 58.2° |
| C14 | N13 | C12 | H7 | 137.2° | 178.2° |
| N13 | C14 | H8 | H9 | 117.9° | 120.0° |
| N13 | C14 | C15 | H10 | 99.9° | 179.1° |
| N13 | C14 | C15 | H11 | 141.2° | 60.8° |
| C14 | N13 | C10 | H22 | 39.8° | 70.0° |
| C14 | N13 | C10 | H23 | 159.4° | 50.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | C1 | C6 | H19 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | H19 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | N9 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | N9 | 178.6° | 180.0° |
| C6 | C5 | C4 | C7 | 178.9° | 180.0° |
| C6 | C5 | N9 | C8 | 176.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C6 | C5 | N9 | H21 | 3.1° | 0.0° |
| C11 | C12 | N13 | H6 | 120.7° | 120.0° |
| C11 | C12 | N13 | H7 | 120.7° | 120.0° |
| C11 | C12 | N13 | C10 | 148.4° | 174.2° |
| C12 | C11 | H4 | H5 | 120.8° | 120.1° |
| C11 | C12 | H6 | H7 | 117.8° | 120.0° |
| C12 | C11 | C16 | H12 | 48.6° | 177.6° |
| C3 | C4 | C5 | C7 | 179.4° | 180.0° |
| C3 | C4 | C5 | N9 | 179.1° | 180.0° |
| C3 | C4 | C7 | C8 | 177.3° | 180.0° |
| C3 | C4 | C7 | C10 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C4 | C5 | N9 | C8 | 1.6° | 0.0° |
| C5 | C4 | C7 | C8 | 2.0° | 0.0° |
| C5 | C4 | C7 | C10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H19 | 179.0° | 179.9° |
| C4 | C5 | N9 | H21 | 178.3° | 180.0° |
| N9 | C5 | C4 | C7 | 0.2° | 0.0° |
| C5 | N9 | C8 | H21 | 180.0° | 180.0° |
| C5 | N9 | C8 | C7 | 3.0° | 0.0° |
| N9 | C5 | C6 | H19 | 0.7° | 0.0° |
| C5 | N9 | C8 | H20 | 177.0° | 180.0° |
| C12 | N13 | C10 | C7 | 145.8° | 65.8° |
| N13 | C12 | C11 | H4 | 79.1° | 60.7° |
| N13 | C12 | C11 | H5 | 160.3° | 179.2° |
| N13 | C12 | H6 | H7 | 117.9° | 120.0° |
| C12 | N13 | C14 | H8 | 169.8° | 178.2° |
| C12 | N13 | C14 | H9 | 71.6° | 58.2° |
| C12 | N13 | C10 | H22 | 94.0° | 54.2° |
| C12 | N13 | C10 | H23 | 25.6° | 174.2° |
| N13 | C10 | C7 | C4 | 109.2° | 80.0° |
| N13 | C10 | C7 | C8 | 73.3° | 100.0° |
| N13 | C10 | C7 | H22 | 120.2° | 120.1° |
| N13 | C10 | C7 | H23 | 120.2° | 120.0° |
| C10 | N13 | C12 | H6 | 27.7° | 65.8° |
| C10 | N13 | C12 | H7 | 90.9° | 54.2° |
| C10 | N13 | C14 | H8 | 58.5° | 54.2° |
| C10 | N13 | C14 | H9 | 60.1° | 65.8° |
| N13 | C10 | H22 | H23 | 119.5° | 120.0° |
| C4 | C7 | C8 | N9 | 3.0° | 0.0° |
| C4 | C7 | C8 | C10 | 177.9° | 180.0° |
| C7 | C4 | C3 | H3 | 0.5° | 0.1° |
| C4 | C7 | C8 | H20 | 177.0° | 180.0° |
| C4 | C7 | C10 | H22 | 11.0° | 160.0° |
| C4 | C7 | C10 | H23 | 130.6° | 40.0° |
| N9 | C8 | C7 | H20 | 180.0° | 180.0° |
| N9 | C8 | C7 | C10 | 179.1° | 180.0° |
| C7 | C8 | N9 | H21 | 176.9° | 180.0° |
| C8 | C7 | C10 | H22 | 166.5° | 20.0° |
| C8 | C7 | C10 | H23 | 46.9° | 140.0° |
| C10 | C7 | C8 | H20 | 0.9° | 0.0° |
| C7 | C10 | H22 | H23 | 119.5° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | H19 | 0.6° | 0.4° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H4 | C11 | C12 | H6 | 41.6° | 179.2° |
| H4 | C11 | C12 | H7 | 160.2° | 59.2° |
| H4 | C11 | C16 | H12 | 168.3° | 57.6° |
| H5 | C11 | C12 | H6 | 79.0° | 59.1° |
| H5 | C11 | C12 | H7 | 39.6° | 60.9° |
| H5 | C11 | C16 | H12 | 71.1° | 62.5° |
| H8 | C14 | C15 | H10 | 20.8° | 60.8° |
| H8 | C14 | C15 | H11 | 98.1° | 59.3° |
| H9 | C14 | C15 | H10 | 139.4° | 59.2° |
| H9 | C14 | C15 | H11 | 20.4° | 179.3° |
| H10 | C15 | C16 | H12 | 40.6° | 62.5° |
| H11 | C15 | C16 | H12 | 159.6° | 57.6° |
| H12 | C16 | N17 | H25 | 51.1° | 89.1° |
| H13 | C18 | N17 | H25 | 146.1° | 176.0° |
| H14 | C18 | N17 | H25 | 24.1° | 63.9° |
| H15 | C20 | C21 | H16 | 2.8° | 0.1° |
| H16 | C21 | C22 | H17 | 2.7° | 0.1° |
| H20 | C8 | N9 | H21 | 3.1° | 0.0° |
