2KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.52Å | |
| C18 | C17 | doub | 1.33Å | 1.35Å | |
| C19 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | O15 | sing | 1.43Å | 1.46Å | |
| C9 | C4 | sing | 1.53Å | 1.57Å | |
| C9 | C13 | sing | 1.53Å | 1.57Å | |
| C4 | C1 | sing | 1.53Å | 1.57Å | |
| C21 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| O15 | C13 | sing | 1.43Å | 1.46Å | |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.53Å | 1.56Å | |
| C5 | C1 | sing | 1.53Å | 1.57Å | |
| C5 | N10 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.53Å | 1.56Å | |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| N10 | H26 | sing | 1.01Å | 1.00Å | |
| N10 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C20 | C19 | 120.4° | 119.8° |
| C20 | C22 | C24 | 120.2° | 120.2° |
| C22 | C20 | H11 | 119.8° | 120.1° |
| C20 | C22 | H13 | 119.9° | 119.9° |
| C20 | C19 | C18 | 118.1° | 120.2° |
| C20 | C19 | C21 | 118.9° | 119.7° |
| C19 | C20 | H11 | 119.7° | 120.1° |
| C22 | C24 | C23 | 119.9° | 120.3° |
| C24 | C22 | H13 | 119.9° | 119.9° |
| C22 | C24 | H15 | 120.0° | 119.8° |
| C19 | C18 | C17 | 123.6° | 119.9° |
| C18 | C19 | C21 | 123.0° | 120.1° |
| C19 | C18 | H10 | 118.2° | 120.0° |
| C18 | C17 | C16 | 124.1° | 120.0° |
| C18 | C17 | H9 | 117.9° | 120.0° |
| C17 | C18 | H10 | 118.2° | 120.0° |
| C19 | C21 | C23 | 120.7° | 119.9° |
| C19 | C21 | H12 | 119.7° | 120.1° |
| C24 | C23 | C21 | 119.8° | 120.1° |
| C24 | C23 | H14 | 120.1° | 119.9° |
| C23 | C24 | H15 | 120.1° | 119.9° |
| C17 | C16 | O15 | 110.4° | 109.5° |
| C17 | C16 | H7 | 109.2° | 109.5° |
| C17 | C16 | H8 | 109.2° | 109.5° |
| C16 | C17 | H9 | 118.0° | 120.0° |
| C16 | O15 | C13 | 113.3° | 114.0° |
| O15 | C16 | H7 | 109.2° | 109.4° |
| O15 | C16 | H8 | 109.3° | 109.5° |
| C4 | C9 | C13 | 113.9° | 109.5° |
| C9 | C4 | C1 | 114.1° | 109.5° |
| C9 | C4 | H16 | 108.3° | 109.5° |
| C9 | C4 | H17 | 108.3° | 109.5° |
| C4 | C9 | H24 | 108.4° | 109.5° |
| C4 | C9 | H25 | 108.3° | 109.4° |
| C9 | C13 | O15 | 113.6° | 109.5° |
| C9 | C13 | C8 | 113.2° | 109.4° |
| C9 | C13 | H5 | 108.1° | 109.5° |
| C13 | C9 | H24 | 108.4° | 109.5° |
| C13 | C9 | H25 | 108.4° | 109.5° |
| C4 | C1 | C5 | 112.1° | 109.5° |
| C4 | C1 | C2 | 111.2° | 109.5° |
| C4 | C1 | C3 | 105.0° | 109.5° |
| C1 | C4 | H16 | 108.3° | 109.4° |
| C1 | C4 | H17 | 108.3° | 109.5° |
| C23 | C21 | H12 | 119.6° | 120.0° |
| C21 | C23 | H14 | 120.1° | 120.0° |
| C11 | C6 | C2 | 122.4° | 120.0° |
| C6 | C11 | C14 | 119.5° | 120.0° |
| C6 | C11 | H3 | 120.3° | 120.0° |
| C11 | C6 | H20 | 118.8° | 120.0° |
| C6 | C2 | C1 | 120.0° | 120.0° |
| C6 | C2 | C7 | 117.1° | 120.0° |
| C2 | C6 | H20 | 118.8° | 120.0° |
| O15 | C13 | C8 | 104.4° | 109.5° |
| O15 | C13 | H5 | 109.4° | 109.5° |
| C11 | C14 | C12 | 118.6° | 120.0° |
| C14 | C11 | H3 | 120.3° | 120.0° |
| C11 | C14 | H6 | 120.7° | 120.0° |
| C13 | C8 | C3 | 113.1° | 109.5° |
| C8 | C13 | H5 | 108.1° | 109.4° |
| C13 | C8 | H22 | 108.6° | 109.5° |
| C13 | C8 | H23 | 108.6° | 109.5° |
| C1 | C5 | N10 | 111.4° | 109.5° |
| C5 | C1 | C2 | 104.4° | 109.5° |
| C5 | C1 | C3 | 111.5° | 109.5° |
| C1 | C5 | H18 | 109.0° | 109.5° |
| C1 | C5 | H19 | 109.0° | 109.5° |
| N10 | C5 | H18 | 109.0° | 109.5° |
| N10 | C5 | H19 | 109.0° | 109.5° |
| C5 | N10 | H26 | 109.5° | 111.0° |
| C5 | N10 | H27 | 109.4° | 111.1° |
| C2 | C1 | C3 | 112.8° | 109.5° |
| C1 | C2 | C7 | 122.7° | 120.0° |
| C1 | C3 | C8 | 112.8° | 109.5° |
| C1 | C3 | H1 | 108.6° | 109.4° |
| C1 | C3 | H2 | 108.6° | 109.4° |
| C2 | C7 | C12 | 120.1° | 120.0° |
| C2 | C7 | H21 | 120.0° | 120.0° |
| C14 | C12 | C7 | 122.4° | 120.0° |
| C14 | C12 | H4 | 118.8° | 120.0° |
| C12 | C14 | H6 | 120.7° | 119.9° |
| C8 | C3 | H1 | 108.6° | 109.5° |
| C8 | C3 | H2 | 108.7° | 109.5° |
| C3 | C8 | H22 | 108.6° | 109.5° |
| C3 | C8 | H23 | 108.5° | 109.5° |
| C7 | C12 | H4 | 118.8° | 120.0° |
| C12 | C7 | H21 | 120.0° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.4° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.4° |
| H24 | C9 | H25 | 109.5° | 109.4° |
| H26 | N10 | H27 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C20 | C19 | H11 | 180.0° | 180.0° |
| C20 | C22 | C24 | H13 | 180.0° | 180.0° |
| C22 | C20 | C19 | C18 | 179.5° | 180.0° |
| C22 | C20 | C19 | C21 | 0.8° | 0.3° |
| C20 | C22 | C24 | C23 | 1.1° | 0.3° |
| C20 | C22 | C24 | H15 | 178.9° | 180.0° |
| C19 | C20 | C22 | C24 | 0.1° | 0.0° |
| C20 | C19 | C18 | C21 | 178.6° | 179.7° |
| C20 | C19 | C18 | C17 | 136.1° | 0.3° |
| C20 | C19 | C21 | C23 | 0.8° | 0.2° |
| C20 | C19 | C18 | H10 | 43.9° | 179.8° |
| C20 | C19 | C21 | H12 | 179.2° | 179.7° |
| C19 | C20 | C22 | H13 | 179.9° | 179.9° |
| C22 | C24 | C23 | H15 | 180.0° | 179.7° |
| C22 | C24 | C23 | C21 | 1.1° | 0.3° |
| C24 | C22 | C20 | H11 | 179.9° | 180.0° |
| C22 | C24 | C23 | H14 | 178.9° | 179.8° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.3° | 180.0° |
| C18 | C19 | C21 | C23 | 179.4° | 180.0° |
| C19 | C18 | C17 | H9 | 0.7° | 0.0° |
| C18 | C19 | C20 | H11 | 0.5° | 0.0° |
| C18 | C19 | C21 | H12 | 0.6° | 0.0° |
| C17 | C18 | C19 | C21 | 42.5° | 180.0° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | O15 | 97.9° | 135.0° |
| C18 | C17 | C16 | H7 | 22.3° | 105.0° |
| C18 | C17 | C16 | H8 | 142.0° | 15.0° |
| C19 | C21 | C23 | C24 | 0.1° | 0.1° |
| C19 | C21 | C23 | H12 | 180.0° | 179.9° |
| C21 | C19 | C18 | H10 | 137.5° | 0.0° |
| C21 | C19 | C20 | H11 | 179.2° | 179.8° |
| C19 | C21 | C23 | H14 | 179.9° | 180.0° |
| C24 | C23 | C21 | H14 | 180.0° | 179.9° |
| C24 | C23 | C21 | H12 | 179.9° | 180.0° |
| C23 | C24 | C22 | H13 | 178.9° | 179.7° |
| C17 | C16 | O15 | H7 | 120.1° | 120.0° |
| C17 | C16 | O15 | H8 | 120.2° | 120.0° |
| C17 | C16 | O15 | C13 | 165.3° | 180.0° |
| C17 | C16 | H7 | H8 | 119.6° | 120.0° |
| C16 | C17 | C18 | H10 | 0.7° | 0.0° |
| C16 | O15 | C13 | C9 | 67.2° | 90.0° |
| C16 | O15 | C13 | C8 | 169.1° | 150.0° |
| C16 | O15 | C13 | H5 | 53.7° | 30.0° |
| O15 | C16 | H7 | H8 | 119.6° | 120.0° |
| O15 | C16 | C17 | H9 | 82.2° | 44.9° |
| C4 | C9 | C13 | H24 | 120.7° | 120.1° |
| C4 | C9 | C13 | H25 | 120.6° | 120.0° |
| C9 | C4 | C1 | H16 | 120.7° | 120.0° |
| C9 | C4 | C1 | H17 | 120.7° | 120.0° |
| C4 | C9 | C13 | O15 | 160.1° | 180.0° |
| C4 | C9 | C13 | C8 | 41.4° | 60.0° |
| C9 | C4 | C1 | C5 | 62.3° | 60.0° |
| C9 | C4 | C1 | C2 | 178.7° | 180.0° |
| C9 | C4 | C1 | C3 | 59.0° | 60.0° |
| C4 | C9 | C13 | H5 | 78.3° | 59.9° |
| C9 | C4 | H16 | H17 | 117.9° | 120.1° |
| C4 | C9 | H24 | H25 | 118.0° | 120.0° |
| C13 | C9 | C4 | C1 | 51.2° | 60.0° |
| C9 | C13 | O15 | C8 | 123.7° | 120.0° |
| C9 | C13 | O15 | H5 | 120.8° | 120.1° |
| C9 | C13 | C8 | H5 | 119.7° | 120.0° |
| C9 | C13 | C8 | C3 | 43.9° | 60.0° |
| C13 | C9 | C4 | H16 | 171.9° | 59.9° |
| C13 | C9 | C4 | H17 | 69.5° | 180.0° |
| C9 | C13 | C8 | H22 | 164.5° | 60.0° |
| C9 | C13 | C8 | H23 | 76.6° | 180.0° |
| C13 | C9 | H24 | H25 | 118.0° | 120.0° |
| C4 | C1 | C2 | C6 | 52.4° | 117.4° |
| C4 | C1 | C5 | C2 | 120.5° | 120.0° |
| C4 | C1 | C5 | C3 | 117.5° | 120.0° |
| C4 | C1 | C5 | N10 | 178.4° | 175.5° |
| C4 | C1 | C2 | C3 | 117.7° | 120.0° |
| C4 | C1 | C2 | C7 | 133.2° | 62.9° |
| C4 | C1 | C3 | C8 | 61.5° | 60.0° |
| C4 | C1 | C3 | H1 | 178.0° | 180.0° |
| C4 | C1 | C3 | H2 | 59.0° | 60.0° |
| C1 | C4 | H16 | H17 | 118.0° | 120.0° |
| C4 | C1 | C5 | H18 | 58.1° | 64.5° |
| C4 | C1 | C5 | H19 | 61.3° | 55.5° |
| C1 | C4 | C9 | H24 | 171.9° | 60.0° |
| C1 | C4 | C9 | H25 | 69.4° | 180.0° |
| C21 | C23 | C24 | H15 | 178.9° | 180.0° |
| C11 | C6 | C2 | H20 | 180.0° | 180.0° |
| C6 | C11 | C14 | H3 | 180.0° | 179.7° |
| C11 | C6 | C2 | C1 | 175.6° | 180.0° |
| C11 | C6 | C2 | C7 | 0.9° | 0.3° |
| C6 | C11 | C14 | C12 | 1.1° | 0.2° |
| C6 | C11 | C14 | H6 | 178.9° | 179.7° |
| C2 | C6 | C11 | C14 | 0.0° | 0.0° |
| C6 | C2 | C1 | C5 | 68.7° | 122.6° |
| C6 | C2 | C1 | C7 | 174.4° | 179.7° |
| C6 | C2 | C1 | C3 | 170.0° | 2.6° |
| C6 | C2 | C7 | C12 | 0.7° | 0.3° |
| C2 | C6 | C11 | H3 | 180.0° | 179.7° |
| C6 | C2 | C7 | H21 | 179.3° | 179.7° |
| O15 | C13 | C8 | H5 | 116.4° | 120.0° |
| O15 | C13 | C8 | C3 | 167.9° | 180.0° |
| C13 | O15 | C16 | H7 | 74.5° | 60.0° |
| C13 | O15 | C16 | H8 | 45.2° | 60.0° |
| O15 | C13 | C8 | H22 | 71.6° | 60.0° |
| O15 | C13 | C8 | H23 | 47.4° | 60.0° |
| O15 | C13 | C9 | H24 | 79.2° | 59.9° |
| O15 | C13 | C9 | H25 | 39.5° | 60.0° |
| C11 | C14 | C12 | H6 | 180.0° | 179.9° |
| C11 | C14 | C12 | C7 | 1.4° | 0.2° |
| C11 | C14 | C12 | H4 | 178.6° | 180.0° |
| C14 | C11 | C6 | H20 | 180.0° | 180.0° |
| C13 | C8 | C3 | C1 | 56.4° | 60.0° |
| C13 | C8 | C3 | H22 | 120.5° | 120.0° |
| C13 | C8 | C3 | H23 | 120.5° | 120.0° |
| C13 | C8 | C3 | H1 | 176.9° | 180.0° |
| C13 | C8 | C3 | H2 | 64.1° | 60.0° |
| C13 | C8 | H22 | H23 | 118.4° | 120.0° |
| C8 | C13 | C9 | H24 | 162.0° | 60.1° |
| C8 | C13 | C9 | H25 | 79.3° | 180.0° |
| C1 | C5 | N10 | H18 | 120.3° | 120.0° |
| C1 | C5 | N10 | H19 | 120.3° | 120.0° |
| C5 | C1 | C2 | C3 | 121.2° | 120.0° |
| C5 | C1 | C2 | C7 | 105.7° | 57.1° |
| C5 | C1 | C3 | C8 | 60.2° | 60.0° |
| C5 | C1 | C3 | H1 | 60.3° | 60.0° |
| C5 | C1 | C3 | H2 | 179.3° | 180.0° |
| C5 | C1 | C4 | H16 | 58.4° | 180.0° |
| C5 | C1 | C4 | H17 | 177.1° | 60.1° |
| C1 | C5 | H18 | H19 | 119.1° | 120.0° |
| C1 | C5 | N10 | H26 | 180.0° | 65.7° |
| C1 | C5 | N10 | H27 | 60.0° | 170.3° |
| N10 | C5 | C1 | C2 | 61.1° | 55.5° |
| N10 | C5 | C1 | C3 | 60.9° | 64.6° |
| N10 | C5 | H18 | H19 | 119.1° | 120.0° |
| C5 | N10 | H26 | H27 | 120.0° | 124.0° |
| C2 | C1 | C3 | C8 | 177.2° | 180.0° |
| C1 | C2 | C7 | C12 | 175.2° | 180.0° |
| C2 | C1 | C3 | H1 | 56.8° | 60.0° |
| C2 | C1 | C3 | H2 | 62.2° | 60.0° |
| C2 | C1 | C4 | H16 | 58.1° | 60.0° |
| C2 | C1 | C4 | H17 | 60.6° | 60.0° |
| C2 | C1 | C5 | H18 | 178.6° | 175.5° |
| C2 | C1 | C5 | H19 | 59.2° | 64.5° |
| C1 | C2 | C6 | H20 | 4.4° | 0.1° |
| C1 | C2 | C7 | H21 | 4.8° | 0.0° |
| C3 | C1 | C2 | C7 | 15.5° | 177.1° |
| C1 | C3 | C8 | H1 | 120.5° | 120.0° |
| C1 | C3 | C8 | H2 | 120.5° | 120.0° |
| C1 | C3 | H1 | H2 | 118.5° | 120.0° |
| C3 | C1 | C4 | H16 | 179.7° | 60.0° |
| C3 | C1 | C4 | H17 | 61.7° | 180.0° |
| C3 | C1 | C5 | H18 | 59.4° | 55.5° |
| C3 | C1 | C5 | H19 | 178.8° | 175.4° |
| C1 | C3 | C8 | H22 | 177.0° | 60.0° |
| C1 | C3 | C8 | H23 | 64.1° | 180.0° |
| C2 | C7 | C12 | C14 | 0.5° | 0.0° |
| C2 | C7 | C12 | H21 | 180.0° | 180.0° |
| C2 | C7 | C12 | H4 | 179.5° | 179.7° |
| C7 | C2 | C6 | H20 | 179.1° | 179.8° |
| C14 | C12 | C7 | H4 | 180.0° | 179.7° |
| C12 | C14 | C11 | H3 | 178.9° | 180.0° |
| C14 | C12 | C7 | H21 | 179.5° | 179.9° |
| C8 | C3 | H1 | H2 | 118.5° | 120.1° |
| C3 | C8 | C13 | H5 | 75.7° | 60.0° |
| C3 | C8 | H22 | H23 | 118.3° | 120.0° |
| C7 | C12 | C14 | H6 | 178.6° | 179.7° |
| H1 | C3 | C8 | H22 | 62.5° | 59.9° |
| H1 | C3 | C8 | H23 | 56.4° | 60.0° |
| H2 | C3 | C8 | H22 | 56.5° | 180.0° |
| H2 | C3 | C8 | H23 | 175.4° | 60.0° |
| H3 | C11 | C14 | H6 | 1.1° | 0.0° |
| H3 | C11 | C6 | H20 | 0.0° | 0.2° |
| H4 | C12 | C14 | H6 | 1.4° | 0.0° |
| H4 | C12 | C7 | H21 | 0.5° | 0.3° |
| H5 | C13 | C8 | H22 | 44.8° | 180.0° |
| H5 | C13 | C8 | H23 | 163.8° | 60.0° |
| H5 | C13 | C9 | H24 | 42.4° | NaN° |
| H5 | C13 | C9 | H25 | 161.1° | 60.0° |
| H7 | C16 | C17 | H9 | 157.7° | 75.0° |
| H8 | C16 | C17 | H9 | 38.0° | 164.9° |
| H9 | C17 | C18 | H10 | 179.3° | 180.0° |
| H11 | C20 | C22 | H13 | 0.1° | 0.1° |
| H12 | C21 | C23 | H14 | 0.2° | 0.1° |
| H13 | C22 | C24 | H15 | 1.1° | 0.1° |
| H14 | C23 | C24 | H15 | 1.1° | 0.1° |
| H16 | C4 | C9 | H24 | 67.4° | 180.0° |
| H16 | C4 | C9 | H25 | 51.3° | 60.0° |
| H17 | C4 | C9 | H24 | 51.2° | 60.0° |
| H17 | C4 | C9 | H25 | 169.9° | 60.0° |
| H18 | C5 | N10 | H26 | 59.7° | 54.3° |
| H18 | C5 | N10 | H27 | 179.7° | 69.7° |
| H19 | C5 | N10 | H26 | 59.7° | 174.3° |
| H19 | C5 | N10 | H27 | 60.3° | 50.3° |
