K4L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.34Å | 1.37Å | |
| N1 | C2 | doub | 1.30Å | 1.36Å | |
| C2 | C3 | sing | 1.46Å | 1.36Å | |
| C3 | C4 | doub | 1.35Å | 1.44Å | |
| C3 | C8 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | sing | 1.52Å | 1.38Å | |
| C5 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.40Å | |
| C6 | O7 | doub | 1.21Å | 1.25Å | |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 123.0° | 122.8° |
| N1 | C6 | C5 | 120.1° | 119.0° |
| N1 | C6 | O7 | 121.6° | 120.5° |
| N1 | C2 | C3 | 117.5° | 123.3° |
| N1 | C2 | H10 | 121.2° | 118.3° |
| C2 | C3 | C4 | 122.1° | 120.3° |
| C2 | C3 | C8 | 114.1° | 119.9° |
| C3 | C2 | H10 | 121.2° | 118.4° |
| C4 | C3 | C8 | 123.8° | 119.8° |
| C3 | C4 | C5 | 118.1° | 117.4° |
| C3 | C4 | H1 | 120.9° | 121.4° |
| C3 | C8 | C13 | 118.9° | 120.9° |
| C3 | C8 | C9 | 121.5° | 120.9° |
| C4 | C5 | C14 | 125.3° | 107.9° |
| C4 | C5 | C6 | 118.9° | 117.2° |
| C5 | C4 | H1 | 120.9° | 121.3° |
| C4 | C5 | H2 | 91.2° | 107.9° |
| C14 | C5 | C6 | 115.7° | 107.9° |
| C5 | C14 | C15 | 111.2° | 109.4° |
| C14 | C5 | H2 | 91.1° | 107.8° |
| C5 | C14 | H13 | 109.0° | 109.5° |
| C5 | C14 | H14 | 109.0° | 109.5° |
| C5 | C6 | O7 | 118.3° | 120.5° |
| C6 | C5 | H2 | 91.2° | 107.8° |
| C13 | C8 | C9 | 119.6° | 118.2° |
| C8 | C13 | C12 | 117.4° | 119.0° |
| C8 | C13 | H4 | 121.3° | 120.5° |
| C8 | C9 | C10 | 120.1° | 119.1° |
| C8 | C9 | H11 | 120.0° | 120.5° |
| C9 | C10 | N11 | 118.1° | 120.8° |
| C9 | C10 | H3 | 120.9° | 119.6° |
| C10 | C9 | H11 | 120.0° | 120.4° |
| C10 | N11 | C12 | 123.7° | 122.0° |
| N11 | C10 | H3 | 121.0° | 119.6° |
| N11 | C12 | C13 | 121.2° | 120.9° |
| N11 | C12 | H12 | 119.4° | 119.6° |
| C12 | C13 | H4 | 121.3° | 120.5° |
| C13 | C12 | H12 | 119.4° | 119.5° |
| C14 | C15 | C16 | 109.7° | 109.5° |
| C14 | C15 | H5 | 109.4° | 109.4° |
| C14 | C15 | H6 | 109.4° | 109.5° |
| C15 | C14 | H13 | 109.1° | 109.5° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C15 | C16 | C21 | 118.1° | 119.9° |
| C16 | C15 | H5 | 109.4° | 109.4° |
| C16 | C15 | H6 | 109.4° | 109.5° |
| C17 | C16 | C21 | 121.6° | 120.0° |
| C16 | C17 | C18 | 118.2° | 120.0° |
| C16 | C17 | H7 | 120.9° | 120.0° |
| C16 | C21 | C20 | 120.0° | 120.0° |
| C16 | C21 | H9 | 120.0° | 120.0° |
| C17 | C18 | C19 | 122.0° | 120.0° |
| C18 | C17 | H7 | 120.9° | 120.0° |
| C17 | C18 | H15 | 119.0° | 120.0° |
| C18 | C19 | C20 | 118.9° | 120.0° |
| C19 | C18 | H15 | 119.0° | 120.0° |
| C18 | C19 | H16 | 120.5° | 120.0° |
| C19 | C20 | C21 | 119.3° | 120.0° |
| C19 | C20 | H8 | 120.4° | 120.0° |
| C20 | C19 | H16 | 120.6° | 120.0° |
| C21 | C20 | H8 | 120.4° | 120.1° |
| C20 | C21 | H9 | 120.0° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 2.3° | 0.1° |
| N1 | C6 | C5 | C4 | 2.1° | 0.1° |
| N1 | C6 | C5 | C14 | 174.1° | 121.9° |
| N1 | C6 | C5 | O7 | 176.4° | 179.9° |
| N1 | C6 | C5 | H2 | 94.2° | 121.9° |
| C6 | N1 | C2 | H10 | 177.7° | 180.0° |
| N1 | C2 | C3 | H10 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 3.1° | 0.0° |
| N1 | C2 | C3 | C8 | 178.2° | 180.0° |
| C2 | N1 | C6 | C5 | 5.0° | 0.1° |
| C2 | N1 | C6 | O7 | 178.7° | 180.0° |
| C2 | C3 | C4 | C8 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 5.7° | 0.0° |
| C2 | C3 | C8 | C13 | 17.0° | 65.0° |
| C2 | C3 | C8 | C9 | 162.9° | 115.3° |
| C2 | C3 | C4 | H1 | 174.3° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C14 | 178.7° | 121.9° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C4 | C3 | C8 | C13 | 164.3° | 115.0° |
| C4 | C3 | C8 | C9 | 15.9° | 64.7° |
| C3 | C4 | C5 | H2 | 89.2° | 121.8° |
| C4 | C3 | C2 | H10 | 176.9° | 180.0° |
| C8 | C3 | C4 | C5 | 175.7° | 180.0° |
| C3 | C8 | C13 | C9 | 179.9° | 179.8° |
| C3 | C8 | C9 | C10 | 179.9° | 179.8° |
| C3 | C8 | C13 | C12 | 179.2° | 179.8° |
| C8 | C3 | C4 | H1 | 4.4° | 0.0° |
| C3 | C8 | C13 | H4 | 0.8° | 0.2° |
| C8 | C3 | C2 | H10 | 1.9° | 0.0° |
| C3 | C8 | C9 | H11 | 0.0° | 0.3° |
| C4 | C5 | C14 | C6 | 175.9° | 127.5° |
| C4 | C5 | C14 | H2 | 92.3° | 116.3° |
| C4 | C5 | C6 | H2 | 92.1° | 121.9° |
| C4 | C5 | C6 | O7 | 178.5° | 180.0° |
| C4 | C5 | C14 | C15 | 9.0° | 65.6° |
| C4 | C5 | C14 | H13 | 129.3° | 174.4° |
| C4 | C5 | C14 | H14 | 111.3° | 54.4° |
| C14 | C5 | C6 | H2 | 91.8° | 116.2° |
| C14 | C5 | C6 | O7 | 2.4° | 58.0° |
| C5 | C14 | C15 | H13 | 120.3° | 120.0° |
| C5 | C14 | C15 | H14 | 120.3° | 120.0° |
| C5 | C14 | C15 | C16 | 69.7° | 174.9° |
| C14 | C5 | C4 | H1 | 1.3° | 58.0° |
| C5 | C14 | C15 | H5 | 50.4° | 65.2° |
| C5 | C14 | C15 | H6 | 170.3° | 54.8° |
| C5 | C14 | H13 | H14 | 119.2° | 120.0° |
| C6 | C5 | C14 | C15 | 175.1° | 166.9° |
| C6 | C5 | C4 | H1 | 177.1° | 180.0° |
| C6 | C5 | C14 | H13 | 54.8° | 46.9° |
| C6 | C5 | C14 | H14 | 64.6° | 73.1° |
| O7 | C6 | C5 | H2 | 89.4° | 58.1° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C13 | C12 | N11 | 0.6° | 0.0° |
| C8 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C8 | C9 | H11 | 179.9° | 180.0° |
| C8 | C13 | C12 | H12 | 179.4° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 0.8° | 0.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.0° |
| C8 | C9 | C10 | H3 | 179.2° | 180.0° |
| C9 | C8 | C13 | H4 | 179.4° | 180.0° |
| C9 | C10 | N11 | H3 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 0.8° | 0.0° |
| C10 | N11 | C12 | C13 | 0.1° | 0.0° |
| N11 | C10 | C9 | H11 | 179.2° | 180.0° |
| C10 | N11 | C12 | H12 | 179.9° | 180.0° |
| N11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | N11 | C10 | H3 | 179.2° | 180.0° |
| N11 | C12 | C13 | H4 | 179.4° | 180.0° |
| C14 | C15 | C16 | H5 | 120.0° | 119.9° |
| C14 | C15 | C16 | H6 | 120.0° | 120.1° |
| C14 | C15 | C16 | C17 | 131.7° | 90.0° |
| C14 | C15 | C16 | C21 | 48.6° | 90.0° |
| C15 | C14 | C5 | H2 | 83.3° | 50.7° |
| C14 | C15 | H5 | H6 | 119.8° | 120.0° |
| C15 | C14 | H13 | H14 | 119.2° | 120.0° |
| C15 | C16 | C17 | C21 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | C21 | C20 | 179.3° | 179.5° |
| C16 | C15 | H5 | H6 | 119.9° | 120.0° |
| C15 | C16 | C17 | H7 | 0.3° | 0.3° |
| C15 | C16 | C21 | H9 | 0.7° | 0.5° |
| C16 | C15 | C14 | H13 | 170.1° | 54.9° |
| C16 | C15 | C14 | H14 | 50.6° | 65.1° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C16 | C21 | C20 | 0.4° | 0.5° |
| C17 | C16 | C15 | H5 | 11.6° | 30.0° |
| C17 | C16 | C15 | H6 | 108.3° | 150.0° |
| C17 | C16 | C21 | H9 | 179.6° | 179.5° |
| C16 | C17 | C18 | H15 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.7° | 0.8° |
| C16 | C21 | C20 | H9 | 180.0° | 180.0° |
| C21 | C16 | C15 | H5 | 168.7° | 150.0° |
| C21 | C16 | C15 | H6 | 71.4° | 30.0° |
| C21 | C16 | C17 | H7 | 180.0° | 179.7° |
| C16 | C21 | C20 | H8 | 179.3° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H16 | 179.9° | 180.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.6° |
| C19 | C18 | C17 | H7 | 179.7° | 180.0° |
| C18 | C19 | C20 | H8 | 179.5° | 179.8° |
| C19 | C20 | C21 | H8 | 180.0° | 179.2° |
| C19 | C20 | C21 | H9 | 179.3° | 179.2° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C21 | C20 | C19 | H16 | 179.6° | 179.4° |
| H1 | C4 | C5 | H2 | 90.9° | 58.2° |
| H2 | C5 | C14 | H13 | 37.0° | 69.3° |
| H2 | C5 | C14 | H14 | 156.5° | 170.7° |
| H3 | C10 | C9 | H11 | 0.8° | 0.0° |
| H4 | C13 | C12 | H12 | 0.6° | 0.0° |
| H5 | C15 | C14 | H13 | 69.9° | 174.8° |
| H5 | C15 | C14 | H14 | 170.6° | 54.8° |
| H6 | C15 | C14 | H13 | 50.0° | 65.2° |
| H6 | C15 | C14 | H14 | 69.4° | 174.8° |
| H7 | C17 | C18 | H15 | 0.3° | 0.1° |
| H8 | C20 | C21 | H9 | 0.7° | 0.0° |
| H8 | C20 | C19 | H16 | 0.5° | 0.2° |
| H15 | C18 | C19 | H16 | 0.1° | 0.0° |
