KSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.49Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| C6 | N9 | sing | 1.40Å | 1.37Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N9 | C10 | sing | 1.38Å | 1.37Å | |
| C10 | C18 | sing | 1.41Å | 1.49Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | N14 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.35Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.35Å | Aromatic |
| N14 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.50Å | Aromatic |
| C12 | N11 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C5 | 119.6° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.1° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.4° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C5 | C7 | C6 | 119.5° | 119.9° |
| C7 | C5 | C4 | 122.2° | 120.1° |
| C7 | C5 | H5 | 118.9° | 119.9° |
| C7 | C6 | C2 | 117.1° | 119.8° |
| C7 | C6 | N9 | 123.4° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.1° |
| C4 | C5 | H5 | 118.9° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | C2 | 122.0° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C2 | C6 | 119.0° | 120.0° |
| C3 | C2 | C1 | 122.0° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C2 | C6 | N9 | 119.5° | 120.1° |
| C6 | C2 | C1 | 119.0° | 120.0° |
| C6 | N9 | C10 | 125.1° | 120.0° |
| C6 | N9 | HN9 | 117.5° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| N9 | C10 | C18 | 120.4° | 120.2° |
| N9 | C10 | N11 | 121.8° | 120.1° |
| C10 | N9 | HN9 | 117.4° | 120.0° |
| C18 | C10 | N11 | 117.8° | 119.7° |
| C10 | C18 | C17 | 133.1° | 134.6° |
| C10 | C18 | N14 | 119.8° | 119.1° |
| C10 | N11 | C12 | 121.3° | 121.5° |
| C17 | C18 | N14 | 107.2° | 106.3° |
| C18 | C17 | N16 | 107.1° | 107.4° |
| C18 | C17 | H17 | 126.5° | 126.3° |
| C18 | N14 | C15 | 107.4° | 107.1° |
| C18 | N14 | C13 | 120.1° | 118.6° |
| C17 | N16 | C15 | 106.9° | 109.9° |
| N16 | C17 | H17 | 126.5° | 126.3° |
| N16 | C15 | N14 | 111.5° | 109.3° |
| N16 | C15 | H15 | 124.2° | 125.3° |
| C15 | N14 | C13 | 132.5° | 134.2° |
| N14 | C15 | H15 | 124.3° | 125.4° |
| N14 | C13 | C12 | 120.4° | 119.6° |
| N14 | C13 | C19 | 122.4° | 120.2° |
| C12 | C13 | C19 | 117.1° | 120.2° |
| C13 | C12 | N11 | 120.7° | 121.5° |
| C13 | C12 | H12 | 119.7° | 119.3° |
| C13 | C19 | C24 | 120.1° | 120.2° |
| C13 | C19 | C20 | 120.3° | 120.1° |
| N11 | C12 | H12 | 119.7° | 119.2° |
| C24 | C19 | C20 | 119.5° | 119.7° |
| C19 | C24 | C23 | 120.8° | 119.8° |
| C19 | C24 | H24 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.4° | 119.8° |
| C19 | C20 | H20 | 119.8° | 120.1° |
| C24 | C23 | C22 | 119.7° | 120.2° |
| C23 | C24 | H24 | 119.6° | 120.2° |
| C24 | C23 | H23 | 120.2° | 119.8° |
| C23 | C22 | C21 | 120.1° | 120.3° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | H22 | 119.9° | 119.8° |
| C22 | C21 | C20 | 119.5° | 120.2° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C22 | C21 | H21 | 120.3° | 119.9° |
| C20 | C21 | H21 | 120.3° | 119.9° |
| C21 | C20 | H20 | 119.8° | 120.1° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C5 | C6 | 179.3° | 179.7° |
| C8 | C7 | C5 | C4 | 179.6° | 180.0° |
| C8 | C7 | C6 | C2 | 179.2° | 179.7° |
| C8 | C7 | C6 | N9 | 0.4° | 0.1° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | C7 | C5 | H5 | 0.4° | 0.1° |
| C7 | C5 | C4 | H5 | 180.0° | 179.9° |
| C7 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C7 | C6 | C2 | 0.1° | 0.6° |
| C5 | C7 | C6 | N9 | 179.7° | 179.7° |
| C5 | C7 | C8 | H8 | 55.8° | 90.0° |
| C5 | C7 | C8 | H8A | 175.8° | 150.0° |
| C5 | C7 | C8 | H8B | 64.2° | 30.0° |
| C7 | C5 | C4 | H4 | 179.3° | 180.0° |
| C6 | C7 | C5 | C4 | 0.3° | 0.4° |
| C7 | C6 | C2 | C3 | 0.0° | 0.6° |
| C7 | C6 | C2 | N9 | 179.7° | 179.6° |
| C7 | C6 | C2 | C1 | 179.6° | 179.6° |
| C7 | C6 | N9 | C10 | 95.0° | 108.5° |
| C6 | C7 | C8 | H8 | 123.5° | 90.3° |
| C6 | C7 | C8 | H8A | 3.5° | 29.7° |
| C6 | C7 | C8 | H8B | 116.5° | 149.7° |
| C6 | C7 | C5 | H5 | 179.7° | 179.8° |
| C7 | C6 | N9 | HN9 | 85.0° | 71.5° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 179.1° | 179.9° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C3 | C2 | C6 | C1 | 179.6° | 179.8° |
| C3 | C2 | C6 | N9 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 137.6° | 85.2° |
| C3 | C2 | C1 | H1A | 102.4° | 154.8° |
| C3 | C2 | C1 | H1B | 17.6° | 34.7° |
| C2 | C6 | N9 | C10 | 84.6° | 71.9° |
| C6 | C2 | C3 | H3 | 179.6° | 179.7° |
| C6 | C2 | C1 | H1 | 41.9° | 94.6° |
| C6 | C2 | C1 | H1A | 78.1° | 25.4° |
| C6 | C2 | C1 | H1B | 161.9° | 145.5° |
| C2 | C6 | N9 | HN9 | 95.4° | 108.2° |
| N9 | C6 | C2 | C1 | 0.8° | 0.0° |
| C6 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C6 | N9 | C10 | C18 | 169.9° | 175.1° |
| C6 | N9 | C10 | N11 | 10.4° | 5.1° |
| C1 | C2 | C3 | H3 | 0.9° | 0.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| N9 | C10 | C18 | N11 | 179.7° | 179.8° |
| N9 | C10 | C18 | C17 | 0.1° | 0.0° |
| N9 | C10 | C18 | N14 | 179.1° | 180.0° |
| N9 | C10 | N11 | C12 | 179.5° | 179.8° |
| C10 | C18 | C17 | N14 | 179.1° | 180.0° |
| C10 | C18 | C17 | N16 | 179.6° | 180.0° |
| C10 | C18 | N14 | C15 | 179.7° | 180.0° |
| C10 | C18 | N14 | C13 | 0.8° | 0.0° |
| C18 | C10 | N11 | C12 | 0.2° | 0.5° |
| C18 | C10 | N9 | HN9 | 10.1° | 4.9° |
| C10 | C18 | C17 | H17 | 0.4° | 0.0° |
| N11 | C10 | C18 | C17 | 179.6° | 179.8° |
| N11 | C10 | C18 | N14 | 0.5° | 0.2° |
| C10 | N11 | C12 | C13 | 0.1° | 0.5° |
| N11 | C10 | N9 | HN9 | 169.6° | 174.9° |
| C10 | N11 | C12 | H12 | 179.9° | 179.8° |
| C18 | C17 | N16 | H17 | 180.0° | 180.0° |
| C18 | C17 | N16 | C15 | 0.2° | 0.0° |
| C17 | C18 | N14 | C15 | 0.5° | 0.0° |
| C17 | C18 | N14 | C13 | 179.9° | 180.0° |
| N14 | C18 | C17 | N16 | 0.4° | 0.0° |
| C18 | N14 | C15 | N16 | 0.3° | 0.0° |
| C18 | N14 | C15 | C13 | 179.3° | 180.0° |
| C18 | N14 | C13 | C12 | 0.8° | 0.0° |
| C18 | N14 | C13 | C19 | 178.9° | 179.9° |
| N14 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | N14 | C15 | H15 | 179.7° | 179.9° |
| C17 | N16 | C15 | N14 | 0.0° | 0.0° |
| C17 | N16 | C15 | H15 | 180.0° | 179.9° |
| N16 | C15 | N14 | H15 | 180.0° | 180.0° |
| N16 | C15 | N14 | C13 | 179.6° | 180.0° |
| C15 | N16 | C17 | H17 | 179.8° | 180.0° |
| C15 | N14 | C13 | C12 | 180.0° | 180.0° |
| C15 | N14 | C13 | C19 | 1.8° | 0.1° |
| N14 | C13 | C12 | C19 | 178.3° | 179.9° |
| N14 | C13 | C12 | N11 | 0.4° | 0.2° |
| N14 | C13 | C19 | C24 | 26.3° | 115.0° |
| N14 | C13 | C19 | C20 | 156.6° | 64.7° |
| C13 | N14 | C15 | H15 | 0.4° | 0.0° |
| N14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C12 | N11 | H12 | 180.0° | 179.7° |
| C12 | C13 | C19 | C24 | 151.9° | 64.9° |
| C12 | C13 | C19 | C20 | 25.2° | 115.4° |
| C19 | C13 | C12 | N11 | 178.7° | 179.8° |
| C13 | C19 | C24 | C20 | 177.1° | 179.7° |
| C13 | C19 | C24 | C23 | 178.8° | 180.0° |
| C13 | C19 | C20 | C21 | 179.0° | 179.7° |
| C19 | C13 | C12 | H12 | 1.3° | 0.1° |
| C13 | C19 | C24 | H24 | 1.2° | 0.0° |
| C13 | C19 | C20 | H20 | 1.0° | 0.0° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 1.5° | 0.0° |
| C24 | C19 | C20 | C21 | 1.9° | 0.6° |
| C19 | C24 | C23 | H23 | 178.5° | 179.9° |
| C24 | C19 | C20 | H20 | 178.1° | 179.7° |
| C20 | C19 | C24 | C23 | 1.7° | 0.3° |
| C19 | C20 | C21 | C22 | 1.8° | 0.6° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C20 | C19 | C24 | H24 | 178.3° | 179.7° |
| C19 | C20 | C21 | H21 | 178.2° | 179.7° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 1.4° | 0.0° |
| C24 | C23 | C22 | H22 | 178.6° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 1.6° | 0.3° |
| C22 | C23 | C24 | H24 | 178.5° | 180.0° |
| C23 | C22 | C21 | H21 | 178.4° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 178.6° | 179.9° |
| C22 | C21 | C20 | H20 | 178.2° | 179.7° |
| C20 | C21 | C22 | H22 | 178.4° | 179.7° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H5 | C5 | C4 | H4 | 0.7° | 0.1° |
| H4 | C4 | C3 | H3 | 0.8° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H24 | C24 | C23 | H23 | 1.5° | 0.0° |
| H23 | C23 | C22 | H22 | 1.4° | 0.0° |
| H22 | C22 | C21 | H21 | 1.6° | 0.0° |
| H21 | C21 | C20 | H20 | 1.8° | 0.0° |
