L1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C2 | sing | 1.43Å | 1.43Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C29 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C22 | sing | 1.48Å | 1.51Å | |
| C5 | N6 | sing | 1.46Å | 1.49Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | N21 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| N6 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N15 | C14 | sing | 1.38Å | 1.40Å | |
| N15 | C16 | sing | 1.35Å | 1.36Å | |
| C14 | N13 | doub | 1.31Å | 1.30Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.50Å | |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| C12 | N13 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 119.6° | 120.3° |
| C27 | C26 | C25 | 120.4° | 120.1° |
| C26 | C27 | H13 | 120.2° | 119.9° |
| C27 | C26 | H20 | 119.8° | 120.0° |
| C27 | C28 | C29 | 120.7° | 120.1° |
| C28 | C27 | H13 | 120.2° | 119.8° |
| C27 | C28 | H21 | 119.6° | 120.0° |
| O4 | C2 | C3 | 107.7° | 109.5° |
| O4 | C2 | C1 | 109.7° | 109.4° |
| O4 | C2 | C5 | 107.7° | 109.5° |
| C2 | O4 | H14 | 109.5° | 113.9° |
| C26 | C25 | C24 | 121.1° | 119.9° |
| C26 | C25 | H19 | 119.4° | 120.1° |
| C25 | C26 | H20 | 119.8° | 119.9° |
| C3 | C2 | C1 | 108.4° | 109.4° |
| C3 | C2 | C5 | 106.3° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C28 | C29 | C24 | 121.0° | 119.9° |
| C29 | C28 | H21 | 119.7° | 119.9° |
| C28 | C29 | H22 | 119.5° | 120.0° |
| C25 | C24 | C29 | 117.2° | 119.8° |
| C25 | C24 | C22 | 122.5° | 120.1° |
| C24 | C25 | H19 | 119.4° | 120.0° |
| C1 | C2 | C5 | 116.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C5 | N6 | 127.8° | 109.4° |
| C2 | C5 | H7 | 104.7° | 109.5° |
| C2 | C5 | H8 | 104.7° | 109.5° |
| C29 | C24 | C22 | 120.3° | 120.1° |
| C24 | C29 | H22 | 119.5° | 120.1° |
| C24 | C22 | C23 | 121.7° | 119.7° |
| C24 | C22 | N21 | 120.1° | 119.7° |
| C5 | N6 | C7 | 135.7° | 126.4° |
| C5 | N6 | C14 | 117.9° | 126.4° |
| N6 | C5 | H7 | 104.7° | 109.5° |
| N6 | C5 | H8 | 104.7° | 109.5° |
| C23 | C22 | N21 | 118.2° | 120.7° |
| C22 | C23 | C18 | 121.5° | 118.9° |
| C22 | C23 | H12 | 119.2° | 120.6° |
| C22 | N21 | C20 | 122.9° | 122.0° |
| C7 | N6 | C14 | 106.4° | 107.2° |
| N6 | C7 | C8 | 138.1° | 133.9° |
| N6 | C7 | C12 | 105.1° | 106.1° |
| N6 | C14 | N15 | 124.0° | 125.0° |
| N6 | C14 | N13 | 110.4° | 109.9° |
| C23 | C18 | C16 | 123.4° | 120.9° |
| C23 | C18 | C19 | 116.1° | 118.2° |
| C18 | C23 | H12 | 119.2° | 120.5° |
| C7 | C8 | C9 | 121.7° | 119.9° |
| C8 | C7 | C12 | 116.8° | 120.0° |
| C7 | C8 | H9 | 119.1° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.4° |
| C9 | C8 | H9 | 119.2° | 120.1° |
| C8 | C9 | H15 | 119.8° | 119.7° |
| N21 | C20 | C19 | 121.3° | 121.0° |
| N21 | C20 | H18 | 119.4° | 119.5° |
| C7 | C12 | N13 | 108.1° | 107.1° |
| C7 | C12 | C11 | 121.1° | 119.5° |
| C14 | N15 | C16 | 127.8° | 120.0° |
| N15 | C14 | N13 | 125.6° | 125.1° |
| C14 | N15 | H17 | 116.1° | 120.0° |
| N15 | C16 | C18 | 119.0° | 120.0° |
| N15 | C16 | O17 | 120.7° | 120.0° |
| C16 | N15 | H17 | 116.1° | 120.0° |
| C14 | N13 | C12 | 110.0° | 109.6° |
| C9 | C10 | C11 | 119.7° | 120.5° |
| C10 | C9 | H15 | 119.7° | 119.8° |
| C9 | C10 | H16 | 120.1° | 119.7° |
| C16 | C18 | C19 | 120.3° | 120.9° |
| C18 | C16 | O17 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.0° | 119.3° |
| C18 | C19 | H11 | 120.0° | 120.4° |
| C20 | C19 | H11 | 120.0° | 120.4° |
| C19 | C20 | H18 | 119.3° | 119.5° |
| N13 | C12 | C11 | 130.8° | 133.4° |
| C12 | C11 | C10 | 120.2° | 119.8° |
| C12 | C11 | H10 | 119.9° | 120.1° |
| C10 | C11 | H10 | 119.9° | 120.2° |
| C11 | C10 | H16 | 120.2° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H13 | 180.0° | 179.8° |
| C27 | C26 | C25 | H20 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C27 | C26 | C25 | C24 | 0.7° | 0.0° |
| C27 | C26 | C25 | H19 | 179.4° | 180.0° |
| C26 | C27 | C28 | H21 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.1° | 0.2° |
| C27 | C28 | C29 | H21 | 180.0° | 179.7° |
| C27 | C28 | C29 | C24 | 0.6° | 0.0° |
| C28 | C27 | C26 | H20 | 179.9° | 179.7° |
| C27 | C28 | C29 | H22 | 179.4° | 179.9° |
| O4 | C2 | C3 | C1 | 118.7° | 119.9° |
| O4 | C2 | C3 | C5 | 115.1° | 120.1° |
| O4 | C2 | C1 | C5 | 122.8° | 120.0° |
| O4 | C2 | C5 | N6 | 80.3° | 60.0° |
| O4 | C2 | C1 | H1 | 180.0° | 180.0° |
| O4 | C2 | C1 | H2 | 60.0° | 59.9° |
| O4 | C2 | C1 | H3 | 60.0° | 60.0° |
| O4 | C2 | C3 | H4 | 180.0° | 179.9° |
| O4 | C2 | C3 | H5 | 60.0° | 60.1° |
| O4 | C2 | C3 | H6 | 60.0° | 60.0° |
| O4 | C2 | C5 | H7 | 157.3° | 60.0° |
| O4 | C2 | C5 | H8 | 42.1° | 179.9° |
| C26 | C25 | C24 | H19 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 1.1° | 0.3° |
| C26 | C25 | C24 | C22 | 179.5° | 180.0° |
| C25 | C26 | C27 | H13 | 179.9° | 180.0° |
| C3 | C2 | C1 | C5 | 119.9° | 120.0° |
| C3 | C2 | C5 | N6 | 164.6° | 180.0° |
| C3 | C2 | C1 | H1 | 62.6° | 60.0° |
| C3 | C2 | C1 | H2 | 177.4° | 60.0° |
| C3 | C2 | C1 | H3 | 57.3° | 180.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C5 | H7 | 42.2° | 60.0° |
| C3 | C2 | C5 | H8 | 73.0° | 60.0° |
| C3 | C2 | O4 | H14 | 180.0° | 60.0° |
| C28 | C29 | C24 | C25 | 1.0° | 0.2° |
| C28 | C29 | C24 | H22 | 180.0° | 179.9° |
| C28 | C29 | C24 | C22 | 179.5° | 180.0° |
| C29 | C28 | C27 | H13 | 179.9° | 180.0° |
| C25 | C24 | C29 | C22 | 178.4° | 179.8° |
| C25 | C24 | C22 | C23 | 13.2° | 180.0° |
| C25 | C24 | C22 | N21 | 165.8° | 0.0° |
| C24 | C25 | C26 | H20 | 179.4° | 180.0° |
| C25 | C24 | C29 | H22 | 179.0° | 179.7° |
| C1 | C2 | C5 | N6 | 43.6° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 61.4° | 60.0° |
| C1 | C2 | C3 | H5 | 58.7° | 180.0° |
| C1 | C2 | C3 | H6 | 178.7° | 60.0° |
| C1 | C2 | C5 | H7 | 78.8° | 180.0° |
| C1 | C2 | C5 | H8 | 166.0° | 59.9° |
| C1 | C2 | O4 | H14 | 62.2° | 180.0° |
| C2 | C5 | N6 | H7 | 122.4° | 120.0° |
| C2 | C5 | N6 | H8 | 122.4° | 120.0° |
| C2 | C5 | N6 | C7 | 2.9° | 90.0° |
| C2 | C5 | N6 | C14 | 177.9° | 89.6° |
| C5 | C2 | C1 | H1 | 57.2° | 60.0° |
| C5 | C2 | C1 | H2 | 62.8° | 180.0° |
| C5 | C2 | C1 | H3 | 177.2° | 60.0° |
| C5 | C2 | C3 | H4 | 64.9° | 60.0° |
| C5 | C2 | C3 | H5 | 175.1° | 60.0° |
| C5 | C2 | C3 | H6 | 55.1° | 180.0° |
| C2 | C5 | H7 | H8 | 111.8° | 120.0° |
| C5 | C2 | O4 | H14 | 65.8° | 60.0° |
| C29 | C24 | C22 | C23 | 168.5° | 0.2° |
| C29 | C24 | C22 | N21 | 12.6° | 179.8° |
| C29 | C24 | C25 | H19 | 179.0° | 179.8° |
| C24 | C29 | C28 | H21 | 179.5° | 179.7° |
| C24 | C22 | C23 | N21 | 179.0° | 180.0° |
| C24 | C22 | C23 | C18 | 179.4° | 180.0° |
| C24 | C22 | N21 | C20 | 179.7° | 179.7° |
| C24 | C22 | C23 | H12 | 0.5° | 0.0° |
| C22 | C24 | C25 | H19 | 0.6° | 0.0° |
| C22 | C24 | C29 | H22 | 0.5° | 0.1° |
| C5 | N6 | C7 | C14 | 179.2° | 179.7° |
| C5 | N6 | C7 | C8 | 0.9° | 0.2° |
| C5 | N6 | C7 | C12 | 179.2° | 180.0° |
| C5 | N6 | C14 | N15 | 0.7° | 0.0° |
| C5 | N6 | C14 | N13 | 179.4° | 179.9° |
| N6 | C5 | H7 | H8 | 111.8° | 120.0° |
| C22 | C23 | C18 | H12 | 180.0° | 180.0° |
| C23 | C22 | N21 | C20 | 0.7° | 0.3° |
| C22 | C23 | C18 | C16 | 176.9° | 180.0° |
| C22 | C23 | C18 | C19 | 2.5° | 0.2° |
| N21 | C22 | C23 | C18 | 1.6° | 0.0° |
| C22 | N21 | C20 | C19 | 0.9° | 0.3° |
| N21 | C22 | C23 | H12 | 178.5° | 180.0° |
| C22 | N21 | C20 | H18 | 179.1° | 179.7° |
| N6 | C7 | C8 | C12 | 179.8° | 179.7° |
| N6 | C7 | C8 | C9 | 179.6° | 179.7° |
| C7 | N6 | C14 | N15 | 179.9° | 179.7° |
| C7 | N6 | C14 | N13 | 0.0° | 0.3° |
| N6 | C7 | C12 | N13 | 0.0° | 0.2° |
| N6 | C7 | C12 | C11 | 179.9° | 179.8° |
| C7 | N6 | C5 | H7 | 119.5° | 30.0° |
| C7 | N6 | C5 | H8 | 125.3° | 150.0° |
| N6 | C7 | C8 | H9 | 0.4° | 0.3° |
| C14 | N6 | C7 | C8 | 179.8° | 179.9° |
| C14 | N6 | C7 | C12 | 0.0° | 0.3° |
| N6 | C14 | N15 | N13 | 179.9° | 180.0° |
| N6 | C14 | N15 | C16 | 178.7° | 180.0° |
| N6 | C14 | N13 | C12 | 0.0° | 0.2° |
| C14 | N6 | C5 | H7 | 59.6° | 150.4° |
| C14 | N6 | C5 | H8 | 55.5° | 30.4° |
| N6 | C14 | N15 | H17 | 1.3° | 0.0° |
| C23 | C18 | C16 | N15 | 6.8° | 179.8° |
| C23 | C18 | C16 | C19 | 174.2° | 179.8° |
| C23 | C18 | C19 | C20 | 2.7° | 0.2° |
| C23 | C18 | C16 | O17 | 178.4° | 0.2° |
| C23 | C18 | C19 | H11 | 177.3° | 179.7° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C7 | C12 | N13 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | H15 | 179.7° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H16 | 179.8° | 180.0° |
| N21 | C20 | C19 | C18 | 2.0° | 0.1° |
| N21 | C20 | C19 | H18 | 180.0° | 179.9° |
| N21 | C20 | C19 | H11 | 178.0° | 180.0° |
| C7 | C12 | N13 | C14 | 0.0° | 0.0° |
| C7 | C12 | N13 | C11 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C7 | C8 | H9 | 179.8° | 180.0° |
| C7 | C12 | C11 | H10 | 179.8° | 180.0° |
| C14 | N15 | C16 | H17 | 180.0° | 180.0° |
| C14 | N15 | C16 | C18 | 177.7° | 180.0° |
| C14 | N15 | C16 | O17 | 2.9° | 0.0° |
| N15 | C14 | N13 | C12 | 179.9° | 179.8° |
| C16 | N15 | C14 | N13 | 1.4° | 0.0° |
| N15 | C16 | C18 | O17 | 174.8° | 180.0° |
| N15 | C16 | C18 | C19 | 167.3° | 0.0° |
| C14 | N13 | C12 | C11 | 179.9° | 180.0° |
| N13 | C14 | N15 | H17 | 178.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H16 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C16 | C18 | C19 | C20 | 177.3° | 180.0° |
| C16 | C18 | C19 | H11 | 2.7° | 0.0° |
| C16 | C18 | C23 | H12 | 3.1° | 0.0° |
| C18 | C16 | N15 | H17 | 2.3° | 0.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C18 | C16 | O17 | 7.4° | 180.0° |
| C19 | C18 | C23 | H12 | 177.5° | 179.7° |
| C18 | C19 | C20 | H18 | 178.0° | 180.0° |
| O17 | C16 | N15 | H17 | 177.0° | 180.0° |
| N13 | C12 | C11 | C10 | 179.7° | 180.0° |
| N13 | C12 | C11 | H10 | 0.3° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H16 | 179.9° | 180.0° |
| C11 | C10 | C9 | H15 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 119.9° | 120.0° |
| H9 | C8 | C9 | H15 | 0.3° | 0.0° |
| H10 | C11 | C10 | H16 | 0.1° | 0.0° |
| H11 | C19 | C20 | H18 | 2.0° | 0.0° |
| H13 | C27 | C26 | H20 | 0.1° | 0.1° |
| H13 | C27 | C28 | H21 | 0.1° | 0.3° |
| H15 | C9 | C10 | H16 | 0.1° | 0.0° |
| H19 | C25 | C26 | H20 | 0.6° | 0.1° |
| H21 | C28 | C29 | H22 | 0.5° | 0.4° |
