LKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| N5 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.45Å | |
| C15 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.55Å | 1.51Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C20 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| N7 | C22 | trip | 1.14Å | 1.14Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C5 | N | sing | 1.48Å | 1.46Å | |
| N6 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| N | C8 | sing | 1.48Å | 1.47Å | |
| N | C4 | sing | 1.39Å | 1.42Å | |
| C21 | C4 | doub | 1.40Å | 1.50Å | Aromatic |
| C21 | C | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N1 | trip | 1.14Å | 1.14Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C16 | N5 | 128.6° | 122.8° |
| C16 | N4 | C15 | 117.5° | 121.0° |
| N4 | C16 | H13 | 115.7° | 118.6° |
| C16 | N5 | C17 | 112.5° | 120.8° |
| N5 | C16 | H13 | 115.7° | 118.6° |
| N4 | C15 | C13 | 118.9° | 120.9° |
| N4 | C15 | C20 | 120.6° | 118.3° |
| N3 | C14 | C13 | 112.4° | 108.1° |
| C14 | N3 | N2 | 104.2° | 108.6° |
| N3 | C14 | H12 | 123.8° | 126.0° |
| C14 | C13 | C15 | 128.1° | 126.3° |
| C14 | C13 | C12 | 104.2° | 107.5° |
| C13 | C14 | H12 | 123.8° | 126.0° |
| N5 | C17 | C20 | 125.7° | 118.5° |
| N5 | C17 | N6 | 125.7° | 134.4° |
| C13 | C15 | C20 | 120.4° | 120.9° |
| C15 | C13 | C12 | 127.6° | 126.3° |
| C15 | C20 | C17 | 115.0° | 118.6° |
| C15 | C20 | C19 | 138.9° | 135.2° |
| N3 | N2 | C12 | 112.4° | 108.3° |
| N3 | N2 | C9 | 117.0° | 125.8° |
| C13 | C12 | N2 | 106.9° | 107.6° |
| C13 | C12 | H11 | 126.6° | 126.2° |
| C20 | C17 | N6 | 108.6° | 107.1° |
| C17 | C20 | C19 | 106.1° | 106.2° |
| C17 | N6 | C18 | 108.2° | 110.0° |
| C17 | N6 | H4 | 125.9° | 125.0° |
| C5 | C6 | C7 | 103.3° | 101.7° |
| C6 | C5 | N | 103.9° | 104.8° |
| C5 | C6 | H15 | 111.0° | 111.0° |
| C5 | C6 | H16 | 111.0° | 111.0° |
| C6 | C5 | H17 | 110.8° | 110.4° |
| C6 | C5 | H18 | 110.8° | 110.4° |
| C6 | C7 | C9 | 112.5° | 110.9° |
| C6 | C7 | C8 | 104.9° | 103.0° |
| C6 | C7 | H5 | 108.3° | 110.8° |
| C7 | C6 | H15 | 111.0° | 111.0° |
| C7 | C6 | H16 | 111.0° | 111.0° |
| C20 | C19 | C18 | 106.9° | 106.8° |
| C20 | C19 | H14 | 126.6° | 126.6° |
| N7 | C22 | C21 | 177.6° | 180.0° |
| C12 | N2 | C9 | 129.0° | 125.8° |
| N2 | C12 | H11 | 126.6° | 126.2° |
| N2 | C9 | C7 | 113.2° | 109.5° |
| N2 | C9 | C10 | 109.8° | 109.5° |
| N2 | C9 | H8 | 107.2° | 109.5° |
| C5 | N | C8 | 112.9° | 108.5° |
| C5 | N | C4 | 127.5° | 111.0° |
| N | C5 | H17 | 110.8° | 110.4° |
| N | C5 | H18 | 110.9° | 110.4° |
| N6 | C18 | C19 | 110.3° | 109.8° |
| C18 | N6 | H4 | 125.9° | 125.0° |
| N6 | C18 | H19 | 124.9° | 125.1° |
| C18 | C19 | H14 | 126.6° | 126.6° |
| C19 | C18 | H19 | 124.9° | 125.1° |
| C7 | C9 | C10 | 113.4° | 109.5° |
| C9 | C7 | C8 | 114.2° | 110.7° |
| C9 | C7 | H5 | 108.5° | 110.6° |
| C7 | C9 | H8 | 106.5° | 109.4° |
| C9 | C10 | C11 | 114.8° | 109.5° |
| C10 | C9 | H8 | 106.3° | 109.5° |
| C9 | C10 | H9 | 108.1° | 109.4° |
| C9 | C10 | H10 | 108.1° | 109.4° |
| C22 | C21 | C4 | 123.4° | 120.2° |
| C22 | C21 | C | 120.3° | 120.2° |
| C7 | C8 | N | 102.8° | 107.2° |
| C8 | C7 | H5 | 108.4° | 110.7° |
| C7 | C8 | H6 | 111.1° | 110.0° |
| C7 | C8 | H7 | 111.1° | 109.9° |
| C8 | N | C4 | 118.8° | 111.0° |
| N | C8 | H6 | 111.1° | 109.9° |
| N | C8 | H7 | 111.1° | 110.0° |
| N | C4 | C21 | 119.3° | 120.2° |
| N | C4 | C3 | 121.6° | 120.2° |
| C4 | C21 | C | 116.3° | 119.6° |
| C21 | C4 | C3 | 119.1° | 119.7° |
| C21 | C | CL | 119.2° | 120.1° |
| C21 | C | C1 | 123.0° | 119.9° |
| C10 | C11 | N1 | 177.9° | 179.9° |
| C11 | C10 | H9 | 108.1° | 109.5° |
| C11 | C10 | H10 | 108.1° | 109.5° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| CL | C | C1 | 117.8° | 120.0° |
| C | C1 | C2 | 119.7° | 120.3° |
| C | C1 | H1 | 120.1° | 119.9° |
| C3 | C2 | C1 | 121.2° | 120.4° |
| C3 | C2 | H2 | 119.4° | 119.8° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | C1 | H1 | 120.1° | 119.8° |
| C1 | C2 | H2 | 119.4° | 119.8° |
| H6 | C8 | H7 | 109.5° | 109.9° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 110.9° |
| H17 | C5 | H18 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C16 | N5 | H13 | 180.0° | 179.9° |
| N4 | C16 | N5 | C17 | 2.4° | 0.0° |
| C16 | N4 | C15 | C13 | 177.9° | 179.5° |
| C16 | N4 | C15 | C20 | 0.9° | 0.8° |
| N5 | C16 | N4 | C15 | 2.8° | 0.4° |
| C16 | N5 | C17 | C20 | 0.3° | 0.0° |
| C16 | N5 | C17 | N6 | 178.5° | 179.7° |
| N4 | C15 | C13 | C14 | 0.4° | 145.2° |
| N4 | C15 | C13 | C20 | 178.9° | 179.7° |
| N4 | C15 | C13 | C12 | 175.6° | 34.8° |
| N4 | C15 | C20 | C17 | 0.8° | 0.8° |
| N4 | C15 | C20 | C19 | 177.6° | 179.8° |
| C15 | N4 | C16 | H13 | 177.2° | 179.7° |
| N3 | C14 | C13 | H12 | 180.0° | 179.7° |
| N3 | C14 | C13 | C15 | 176.3° | 179.9° |
| N3 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | N3 | N2 | C12 | 1.0° | 0.4° |
| C14 | N3 | N2 | C9 | 165.6° | 179.7° |
| C14 | C13 | C15 | C12 | 175.2° | 180.0° |
| C14 | C13 | C15 | C20 | 179.3° | 35.1° |
| C13 | C14 | N3 | N2 | 0.7° | 0.3° |
| C14 | C13 | C12 | N2 | 0.4° | 0.2° |
| C14 | C13 | C12 | H11 | 179.6° | 180.0° |
| N5 | C17 | C20 | C15 | 1.1° | 0.4° |
| N5 | C17 | C20 | N6 | 178.5° | 179.7° |
| N5 | C17 | C20 | C19 | 179.0° | 180.0° |
| N5 | C17 | N6 | C18 | 179.9° | 179.7° |
| N5 | C17 | N6 | H4 | 0.1° | 0.0° |
| C17 | N5 | C16 | H13 | 177.6° | 179.9° |
| C13 | C15 | C20 | C17 | 179.6° | 179.5° |
| C13 | C15 | C20 | C19 | 3.6° | 0.1° |
| C15 | C13 | C12 | N2 | 175.7° | 179.8° |
| C15 | C13 | C12 | H11 | 4.3° | 0.0° |
| C15 | C13 | C14 | H12 | 3.7° | 0.2° |
| C20 | C15 | C13 | C12 | 5.6° | 144.9° |
| C15 | C20 | C17 | C19 | 177.8° | 179.6° |
| C15 | C20 | C17 | N6 | 177.3° | 179.9° |
| C15 | C20 | C19 | C18 | 177.7° | 179.9° |
| C15 | C20 | C19 | H14 | 2.3° | 0.5° |
| N3 | N2 | C12 | C13 | 0.9° | 0.4° |
| N3 | N2 | C12 | C9 | 164.6° | 179.8° |
| N3 | N2 | C9 | C7 | 147.1° | 94.8° |
| N3 | N2 | C9 | C10 | 85.1° | 145.2° |
| N3 | N2 | C9 | H8 | 29.9° | 25.1° |
| N3 | N2 | C12 | H11 | 179.1° | 179.8° |
| N2 | N3 | C14 | H12 | 179.3° | 180.0° |
| C13 | C12 | N2 | H11 | 180.0° | 179.8° |
| C13 | C12 | N2 | C9 | 163.7° | 179.8° |
| C12 | C13 | C14 | H12 | 179.8° | 179.8° |
| C20 | C17 | N6 | C18 | 1.5° | 0.0° |
| C17 | C20 | C19 | C18 | 0.7° | 0.4° |
| C20 | C17 | N6 | H4 | 178.5° | 179.7° |
| C17 | C20 | C19 | H14 | 179.3° | 180.0° |
| N6 | C17 | C20 | C19 | 0.5° | 0.3° |
| C17 | N6 | C18 | H4 | 180.0° | 179.7° |
| C17 | N6 | C18 | C19 | 2.0° | 0.3° |
| C17 | N6 | C18 | H19 | 178.0° | 179.8° |
| C5 | C6 | C7 | H15 | 119.0° | 118.1° |
| C5 | C6 | C7 | H16 | 119.0° | 118.1° |
| C6 | C5 | N | H17 | 119.1° | 118.8° |
| C6 | C5 | N | H18 | 119.1° | 118.8° |
| C5 | C6 | C7 | C9 | 160.1° | 154.1° |
| C5 | C6 | C7 | C8 | 35.5° | 35.7° |
| C6 | C5 | N | C8 | 14.0° | 24.1° |
| C6 | C5 | N | C4 | 176.7° | 146.4° |
| C5 | C6 | C7 | H5 | 80.1° | 82.7° |
| C5 | C6 | H15 | H16 | 122.9° | 123.8° |
| C6 | C5 | H17 | H18 | 122.6° | 122.3° |
| C6 | C7 | C9 | N2 | 66.1° | 66.3° |
| C7 | C6 | C5 | N | 29.9° | 37.1° |
| C6 | C7 | C9 | C8 | 119.3° | 113.7° |
| C6 | C7 | C9 | H5 | 119.8° | 123.2° |
| C6 | C7 | C9 | C10 | 167.9° | 173.7° |
| C6 | C7 | C8 | H5 | 115.5° | 118.5° |
| C6 | C7 | C8 | N | 26.6° | 22.3° |
| C6 | C7 | C8 | H6 | 92.3° | 97.1° |
| C6 | C7 | C8 | H7 | 145.5° | 141.8° |
| C6 | C7 | C9 | H8 | 51.4° | 53.7° |
| C7 | C6 | H15 | H16 | 122.9° | 123.9° |
| C7 | C6 | C5 | H17 | 89.2° | 155.9° |
| C7 | C6 | C5 | H18 | 149.0° | 81.7° |
| C20 | C19 | C18 | N6 | 1.6° | 0.4° |
| C20 | C19 | C18 | H14 | 180.0° | 179.6° |
| C20 | C19 | C18 | H19 | 178.4° | 179.6° |
| N7 | C22 | C21 | C4 | 27.1° | 81.7° |
| N7 | C22 | C21 | C | 153.2° | 99.1° |
| C12 | N2 | C9 | C7 | 48.9° | 85.0° |
| C12 | N2 | C9 | C10 | 78.9° | 35.0° |
| C12 | N2 | C9 | H8 | 166.1° | 155.0° |
| N2 | C9 | C7 | C10 | 125.9° | 120.0° |
| N2 | C9 | C7 | H8 | 117.5° | 120.0° |
| N2 | C9 | C10 | H8 | 115.6° | 120.1° |
| N2 | C9 | C7 | C8 | 174.6° | 180.0° |
| N2 | C9 | C10 | C11 | 63.3° | 175.0° |
| N2 | C9 | C7 | H5 | 53.6° | 56.9° |
| N2 | C9 | C10 | H9 | 175.9° | 55.0° |
| N2 | C9 | C10 | H10 | 57.4° | 65.0° |
| C9 | N2 | C12 | H11 | 16.3° | 0.0° |
| C5 | N | C8 | C7 | 8.0° | 0.9° |
| C5 | N | C8 | C4 | 170.3° | 122.3° |
| C5 | N | C4 | C21 | 9.2° | 119.2° |
| C5 | N | C4 | C3 | 169.4° | 61.6° |
| C5 | N | C8 | H6 | 110.9° | 120.4° |
| C5 | N | C8 | H7 | 126.9° | 118.5° |
| N | C5 | C6 | H15 | 89.1° | 155.2° |
| N | C5 | C6 | H16 | 148.9° | 81.0° |
| N | C5 | H17 | H18 | 122.6° | 122.3° |
| N6 | C18 | C19 | H19 | 180.0° | 180.0° |
| N6 | C18 | C19 | H14 | 178.3° | 180.0° |
| C19 | C18 | N6 | H4 | 178.0° | 180.0° |
| C7 | C9 | C10 | H8 | 116.7° | 119.9° |
| C9 | C7 | C8 | H5 | 121.0° | 123.0° |
| C9 | C7 | C8 | N | 150.1° | 140.9° |
| C7 | C9 | C10 | C11 | 64.3° | 65.0° |
| C9 | C7 | C8 | H6 | 31.2° | 21.5° |
| C9 | C7 | C8 | H7 | 91.0° | 99.6° |
| C7 | C9 | C10 | H9 | 56.5° | 175.0° |
| C7 | C9 | C10 | H10 | 174.9° | 55.0° |
| C9 | C7 | C6 | H15 | 41.1° | 87.8° |
| C9 | C7 | C6 | H16 | 80.9° | 36.0° |
| C10 | C9 | C7 | C8 | 48.6° | 60.0° |
| C9 | C10 | C11 | H9 | 120.8° | 119.9° |
| C9 | C10 | C11 | H10 | 120.8° | 120.0° |
| C9 | C10 | C11 | N1 | 125.7° | 125.8° |
| C10 | C9 | C7 | H5 | 72.3° | 63.1° |
| C9 | C10 | H9 | H10 | 117.6° | 119.9° |
| C22 | C21 | C4 | N | 0.6° | 0.8° |
| C22 | C21 | C4 | C | 179.6° | 179.2° |
| C22 | C21 | C4 | C3 | 178.0° | 180.0° |
| C22 | C21 | C | CL | 1.0° | 0.9° |
| C22 | C21 | C | C1 | 179.4° | 179.8° |
| C7 | C8 | N | H6 | 118.9° | 119.5° |
| C7 | C8 | N | H7 | 118.9° | 119.5° |
| C7 | C8 | N | C4 | 162.3° | 123.2° |
| C7 | C8 | H6 | H7 | 123.1° | 121.1° |
| C8 | C7 | C9 | H8 | 67.9° | 60.0° |
| C8 | C7 | C6 | H15 | 83.5° | 153.8° |
| C8 | C7 | C6 | H16 | 154.5° | 82.4° |
| C8 | N | C4 | C21 | 159.5° | 120.0° |
| C8 | N | C4 | C3 | 21.9° | 59.2° |
| N | C8 | C7 | H5 | 88.9° | 96.1° |
| N | C8 | H6 | H7 | 123.1° | 121.1° |
| C8 | N | C5 | H17 | 105.1° | 142.9° |
| C8 | N | C5 | H18 | 133.1° | 94.8° |
| N | C4 | C21 | C3 | 178.6° | 179.2° |
| N | C4 | C21 | C | 179.0° | 180.0° |
| N | C4 | C3 | C2 | 178.9° | 179.8° |
| N | C4 | C3 | H3 | 1.1° | 0.3° |
| C4 | N | C8 | H6 | 78.8° | 117.3° |
| C4 | N | C8 | H7 | 43.4° | 3.8° |
| C4 | N | C5 | H17 | 64.2° | 94.8° |
| C4 | N | C5 | H18 | 57.6° | 27.5° |
| C4 | C21 | C | CL | 178.7° | 180.0° |
| C4 | C21 | C | C1 | 0.9° | 0.6° |
| C21 | C4 | C3 | C2 | 2.6° | 0.5° |
| C21 | C4 | C3 | H3 | 177.4° | 179.5° |
| C | C21 | C4 | C3 | 2.4° | 0.8° |
| C21 | C | CL | C1 | 179.6° | 179.4° |
| C21 | C | C1 | C2 | 0.4° | 0.1° |
| C21 | C | C1 | H1 | 179.6° | 179.7° |
| C11 | C10 | C9 | H8 | 179.0° | 54.9° |
| C11 | C10 | H9 | H10 | 117.6° | 120.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C4 | C3 | C2 | H2 | 178.8° | 180.0° |
| CL | C | C1 | C2 | 180.0° | 179.4° |
| CL | C | C1 | H1 | 0.1° | 0.3° |
| C | C1 | C2 | C3 | 0.3° | 0.2° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 179.7° | 179.8° |
| N1 | C11 | C10 | H9 | 113.6° | 114.3° |
| N1 | C11 | C10 | H10 | 4.9° | 5.8° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| H4 | N6 | C18 | H19 | 2.0° | 0.0° |
| H5 | C7 | C8 | H6 | 152.2° | 144.5° |
| H5 | C7 | C8 | H7 | 30.0° | 23.4° |
| H5 | C7 | C9 | H8 | 171.1° | 176.9° |
| H5 | C7 | C6 | H15 | 160.9° | 35.3° |
| H5 | C7 | C6 | H16 | 38.9° | 159.1° |
| H8 | C9 | C10 | H9 | 60.3° | 65.1° |
| H8 | C9 | C10 | H10 | 58.2° | 174.9° |
| H14 | C19 | C18 | H19 | 1.7° | 0.0° |
| H15 | C6 | C5 | H17 | 151.8° | 86.0° |
| H15 | C6 | C5 | H18 | 30.0° | 36.3° |
| H16 | C6 | C5 | H17 | 29.8° | 37.8° |
| H16 | C6 | C5 | H18 | 92.0° | 160.1° |
