A1JDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C18 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | S12 | sing | 1.81Å | 1.81Å | |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| S12 | C6 | sing | 1.76Å | 1.70Å | |
| O3 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | C5 | sing | 1.76Å | 1.63Å | |
| S1 | N4 | sing | 1.66Å | 1.61Å | |
| C6 | C5 | doub | 1.39Å | 1.50Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.52Å | |
| C11 | N20 | sing | 1.35Å | 1.35Å | |
| C11 | O19 | doub | 1.22Å | 1.23Å | |
| N20 | C21 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 117.0° | 109.5° |
| C17 | C16 | C15 | 116.9° | 109.4° |
| C16 | C17 | H19 | 107.5° | 109.5° |
| C16 | C17 | H20 | 107.6° | 109.4° |
| C17 | C16 | H21 | 107.6° | 109.5° |
| C17 | C16 | H22 | 107.6° | 109.5° |
| C17 | C18 | C13 | 116.2° | 109.5° |
| C17 | C18 | H17 | 107.7° | 109.5° |
| C17 | C18 | H18 | 107.7° | 109.5° |
| C18 | C17 | H19 | 107.6° | 109.5° |
| C18 | C17 | H20 | 107.6° | 109.5° |
| C16 | C15 | C14 | 114.1° | 109.5° |
| C15 | C16 | H21 | 107.6° | 109.5° |
| C15 | C16 | H22 | 107.6° | 109.4° |
| C16 | C15 | H23 | 108.3° | 109.5° |
| C16 | C15 | H24 | 108.3° | 109.4° |
| C15 | C14 | C13 | 115.7° | 109.5° |
| C14 | C15 | H23 | 108.3° | 109.4° |
| C14 | C15 | H24 | 108.3° | 109.5° |
| C15 | C14 | H25 | 107.9° | 109.5° |
| C15 | C14 | H26 | 107.9° | 109.5° |
| C18 | C13 | C14 | 113.7° | 109.5° |
| C18 | C13 | S12 | 112.7° | 109.5° |
| C18 | C13 | H16 | 108.9° | 109.5° |
| C13 | C18 | H17 | 107.8° | 109.5° |
| C13 | C18 | H18 | 107.8° | 109.5° |
| C14 | C13 | S12 | 106.3° | 109.5° |
| C14 | C13 | H16 | 108.8° | 109.5° |
| C13 | C14 | H25 | 107.9° | 109.5° |
| C13 | C14 | H26 | 107.9° | 109.5° |
| C13 | S12 | C6 | 107.4° | 103.0° |
| S12 | C13 | H16 | 106.0° | 109.4° |
| O2 | S1 | O3 | 110.4° | 123.2° |
| O2 | S1 | C5 | 110.2° | 106.4° |
| O2 | S1 | N4 | 106.9° | 106.4° |
| S12 | C6 | C5 | 123.1° | 120.0° |
| S12 | C6 | C7 | 116.7° | 119.9° |
| O3 | S1 | C5 | 102.2° | 106.4° |
| O3 | S1 | N4 | 114.7° | 106.4° |
| C5 | S1 | N4 | 112.4° | 107.2° |
| S1 | C5 | C6 | 124.1° | 120.0° |
| S1 | C5 | C10 | 120.7° | 120.0° |
| S1 | N4 | H12 | 109.5° | 120.0° |
| S1 | N4 | H13 | 109.5° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | C10 | 115.2° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.2° |
| C6 | C7 | H15 | 119.4° | 119.9° |
| C5 | C10 | C9 | 122.3° | 119.8° |
| C5 | C10 | H11 | 118.9° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H14 | 120.1° | 120.0° |
| C8 | C7 | H15 | 119.4° | 119.9° |
| C10 | C9 | C8 | 121.2° | 119.9° |
| C10 | C9 | C11 | 120.7° | 120.0° |
| C9 | C10 | H11 | 118.8° | 120.1° |
| C8 | C9 | C11 | 118.0° | 120.1° |
| C9 | C8 | H14 | 120.1° | 119.9° |
| C9 | C11 | N20 | 119.5° | 120.0° |
| C9 | C11 | O19 | 118.6° | 120.0° |
| N20 | C11 | O19 | 121.8° | 120.0° |
| C11 | N20 | C21 | 124.1° | 120.0° |
| C11 | N20 | H1 | 118.0° | 120.0° |
| N20 | C21 | C22 | 114.6° | 109.5° |
| C21 | N20 | H1 | 118.0° | 120.0° |
| N20 | C21 | H2 | 108.1° | 109.5° |
| N20 | C21 | H3 | 108.2° | 109.5° |
| C21 | C22 | C23 | 108.8° | 109.5° |
| C22 | C21 | H2 | 108.2° | 109.4° |
| C22 | C21 | H3 | 108.2° | 109.5° |
| C21 | C22 | H4 | 109.7° | 109.4° |
| C21 | C22 | H5 | 109.6° | 109.5° |
| C22 | C23 | C24 | 114.8° | 109.5° |
| C23 | C22 | H4 | 109.6° | 109.4° |
| C23 | C22 | H5 | 109.6° | 109.5° |
| C22 | C23 | H6 | 108.1° | 109.5° |
| C22 | C23 | H7 | 108.2° | 109.5° |
| C24 | C23 | H6 | 108.1° | 109.5° |
| C24 | C23 | H7 | 108.1° | 109.5° |
| C23 | C24 | H8 | 109.5° | 109.5° |
| C23 | C24 | H9 | 109.5° | 109.5° |
| C23 | C24 | H10 | 109.4° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C23 | H7 | 109.4° | 109.5° |
| H8 | C24 | H9 | 109.4° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H12 | N4 | H13 | 109.5° | 120.0° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.4° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H25 | C14 | H26 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H19 | 121.1° | 120.1° |
| C16 | C17 | C18 | H20 | 121.1° | 120.0° |
| C17 | C16 | C15 | H21 | 121.1° | 120.0° |
| C17 | C16 | C15 | H22 | 121.1° | 120.0° |
| C17 | C16 | C15 | C14 | 17.1° | 60.0° |
| C16 | C17 | C18 | C13 | 20.3° | 60.0° |
| C16 | C17 | C18 | H17 | 141.3° | 179.9° |
| C16 | C17 | C18 | H18 | 100.6° | 60.0° |
| C16 | C17 | H19 | H20 | 116.6° | 120.0° |
| C17 | C16 | H21 | H22 | 116.6° | 120.1° |
| C17 | C16 | C15 | H23 | 137.8° | 60.0° |
| C17 | C16 | C15 | H24 | 103.6° | 180.0° |
| C18 | C17 | C16 | C15 | 43.0° | 60.0° |
| C17 | C18 | C13 | H17 | 121.0° | 120.1° |
| C17 | C18 | C13 | H18 | 121.0° | 120.0° |
| C17 | C18 | C13 | C14 | 25.0° | 60.0° |
| C17 | C18 | C13 | S12 | 146.1° | 180.0° |
| C17 | C18 | C13 | H16 | 96.6° | 60.0° |
| C17 | C18 | H17 | H18 | 116.9° | 120.0° |
| C18 | C17 | H19 | H20 | 116.6° | 120.0° |
| C18 | C17 | C16 | H21 | 78.1° | 180.0° |
| C18 | C17 | C16 | H22 | 164.1° | 59.9° |
| C16 | C15 | C14 | H23 | 120.7° | 120.0° |
| C16 | C15 | C14 | H24 | 120.7° | 119.9° |
| C16 | C15 | C14 | C13 | 28.7° | 60.0° |
| C15 | C16 | C17 | H19 | 78.1° | 60.0° |
| C15 | C16 | C17 | H20 | 164.1° | 180.0° |
| C15 | C16 | H21 | H22 | 116.6° | 120.0° |
| C16 | C15 | H23 | H24 | 117.9° | 120.0° |
| C16 | C15 | C14 | H25 | 149.6° | 60.0° |
| C16 | C15 | C14 | H26 | 92.2° | 179.9° |
| C15 | C14 | C13 | C18 | 50.8° | 60.0° |
| C15 | C14 | C13 | H25 | 120.9° | 120.0° |
| C15 | C14 | C13 | H26 | 120.9° | 120.0° |
| C15 | C14 | C13 | S12 | 175.4° | 180.0° |
| C15 | C14 | C13 | H16 | 70.9° | 60.0° |
| C14 | C15 | C16 | H21 | 104.0° | 180.0° |
| C14 | C15 | C16 | H22 | 138.2° | 60.0° |
| C14 | C15 | H23 | H24 | 117.9° | 120.0° |
| C15 | C14 | H25 | H26 | 117.2° | 120.0° |
| C18 | C13 | C14 | S12 | 124.6° | 120.0° |
| C18 | C13 | C14 | H16 | 121.6° | 120.0° |
| C18 | C13 | S12 | H16 | 119.1° | 120.0° |
| C18 | C13 | S12 | C6 | 174.3° | 169.6° |
| C13 | C18 | H17 | H18 | 116.9° | 120.0° |
| C13 | C18 | C17 | H19 | 100.7° | 60.0° |
| C13 | C18 | C17 | H20 | 141.5° | 180.0° |
| C18 | C13 | C14 | H25 | 171.7° | 60.0° |
| C18 | C13 | C14 | H26 | 70.1° | 180.0° |
| C14 | C13 | S12 | H16 | 115.7° | 120.0° |
| C14 | C13 | S12 | C6 | 60.5° | 70.5° |
| C14 | C13 | C18 | H17 | 96.0° | 179.9° |
| C14 | C13 | C18 | H18 | 145.9° | 60.0° |
| C13 | C14 | C15 | H23 | 92.0° | 60.0° |
| C13 | C14 | C15 | H24 | 149.4° | 180.0° |
| C13 | C14 | H25 | H26 | 117.2° | 120.0° |
| C13 | S12 | C6 | C5 | 153.6° | 173.7° |
| C13 | S12 | C6 | C7 | 27.8° | 6.0° |
| S12 | C13 | C18 | H17 | 25.1° | 60.0° |
| S12 | C13 | C18 | H18 | 93.0° | 60.0° |
| S12 | C13 | C14 | H25 | 63.7° | 60.0° |
| S12 | C13 | C14 | H26 | 54.5° | 60.0° |
| O2 | S1 | O3 | C5 | 117.2° | 122.9° |
| O2 | S1 | O3 | N4 | 120.8° | 123.0° |
| O2 | S1 | C5 | N4 | 119.2° | 113.5° |
| O2 | S1 | C5 | C6 | 68.3° | 48.5° |
| O2 | S1 | C5 | C10 | 111.8° | 131.5° |
| O2 | S1 | N4 | H12 | 180.0° | 113.5° |
| O2 | S1 | N4 | H13 | 60.0° | 66.5° |
| S12 | C6 | C5 | S1 | 0.3° | 0.0° |
| S12 | C6 | C5 | C7 | 178.6° | 179.7° |
| S12 | C6 | C5 | C10 | 179.6° | 180.0° |
| S12 | C6 | C7 | C8 | 179.6° | 180.0° |
| S12 | C6 | C7 | H15 | 0.4° | 0.0° |
| C6 | S12 | C13 | H16 | 55.2° | 49.5° |
| O3 | S1 | C5 | N4 | 123.5° | 113.6° |
| O3 | S1 | C5 | C6 | 49.1° | 178.5° |
| O3 | S1 | C5 | C10 | 130.8° | 1.4° |
| O3 | S1 | N4 | H12 | 57.3° | 113.5° |
| O3 | S1 | N4 | H13 | 177.3° | 66.5° |
| S1 | C5 | C6 | C10 | 179.9° | 180.0° |
| S1 | C5 | C6 | C7 | 178.9° | 179.7° |
| S1 | C5 | C10 | C9 | 179.6° | 180.0° |
| S1 | C5 | C10 | H11 | 0.4° | 0.1° |
| C5 | S1 | N4 | H12 | 58.9° | 0.0° |
| C5 | S1 | N4 | H13 | 61.1° | 180.0° |
| N4 | S1 | C5 | C6 | 172.5° | 65.0° |
| N4 | S1 | C5 | C10 | 7.4° | 115.0° |
| S1 | N4 | H12 | H13 | 120.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.2° |
| C6 | C5 | C10 | C9 | 0.3° | 0.0° |
| C6 | C5 | C10 | H11 | 179.7° | 180.0° |
| C5 | C6 | C7 | H15 | 178.3° | 179.7° |
| C7 | C6 | C5 | C10 | 1.0° | 0.2° |
| C6 | C7 | C8 | H15 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.7° | 0.0° |
| C6 | C7 | C8 | H14 | 178.3° | 180.0° |
| C5 | C10 | C9 | H11 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.3° |
| C5 | C10 | C9 | C11 | 177.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.3° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 178.5° | 180.0° |
| C10 | C9 | C8 | C11 | 177.5° | 179.7° |
| C10 | C9 | C11 | N20 | 25.6° | 180.0° |
| C10 | C9 | C11 | O19 | 156.3° | 0.3° |
| C10 | C9 | C8 | H14 | 179.1° | 179.7° |
| C8 | C9 | C11 | N20 | 151.9° | 0.3° |
| C8 | C9 | C11 | O19 | 26.1° | 180.0° |
| C8 | C9 | C10 | H11 | 179.7° | 179.8° |
| C9 | C8 | C7 | H15 | 178.3° | 180.0° |
| C9 | C11 | N20 | O19 | 178.0° | 179.7° |
| C9 | C11 | N20 | C21 | 180.0° | 179.7° |
| C9 | C11 | N20 | H1 | 0.0° | 0.3° |
| C11 | C9 | C10 | H11 | 2.3° | 0.1° |
| C11 | C9 | C8 | H14 | 1.5° | 0.0° |
| C11 | N20 | C21 | H1 | 180.0° | 180.0° |
| C11 | N20 | C21 | C22 | 122.2° | 180.0° |
| C11 | N20 | C21 | H2 | 117.1° | 60.0° |
| C11 | N20 | C21 | H3 | 1.4° | 60.0° |
| O19 | C11 | N20 | C21 | 2.0° | 0.0° |
| O19 | C11 | N20 | H1 | 178.0° | 180.0° |
| N20 | C21 | C22 | H2 | 120.7° | 120.0° |
| N20 | C21 | C22 | H3 | 120.8° | 120.0° |
| N20 | C21 | C22 | C23 | 153.7° | 180.0° |
| N20 | C21 | H2 | H3 | 117.7° | 120.0° |
| N20 | C21 | C22 | H4 | 86.4° | 60.0° |
| N20 | C21 | C22 | H5 | 33.8° | 60.0° |
| C21 | C22 | C23 | H4 | 119.9° | 120.0° |
| C21 | C22 | C23 | H5 | 119.9° | 120.0° |
| C21 | C22 | C23 | C24 | 178.6° | 180.0° |
| C22 | C21 | N20 | H1 | 57.8° | 0.0° |
| C22 | C21 | H2 | H3 | 117.7° | 120.0° |
| C21 | C22 | H4 | H5 | 120.3° | 120.0° |
| C21 | C22 | C23 | H6 | 60.6° | 60.0° |
| C21 | C22 | C23 | H7 | 57.8° | 60.0° |
| C22 | C23 | C24 | H6 | 120.8° | 120.0° |
| C22 | C23 | C24 | H7 | 120.8° | 120.0° |
| C23 | C22 | C21 | H2 | 33.0° | 60.0° |
| C23 | C22 | C21 | H3 | 85.5° | 60.0° |
| C23 | C22 | H4 | H5 | 120.3° | 120.0° |
| C22 | C23 | H6 | H7 | 117.6° | 120.0° |
| C22 | C23 | C24 | H8 | 180.0° | 60.0° |
| C22 | C23 | C24 | H9 | 60.0° | 60.0° |
| C22 | C23 | C24 | H10 | 60.0° | 180.0° |
| C24 | C23 | C22 | H4 | 58.6° | 60.0° |
| C24 | C23 | C22 | H5 | 61.6° | 60.0° |
| C24 | C23 | H6 | H7 | 117.6° | 120.0° |
| C23 | C24 | H8 | H9 | 120.0° | 120.0° |
| C23 | C24 | H8 | H10 | 120.0° | 120.0° |
| C23 | C24 | H9 | H10 | 120.0° | 120.0° |
| H1 | N20 | C21 | H2 | 62.9° | 120.0° |
| H1 | N20 | C21 | H3 | 178.6° | 120.0° |
| H2 | C21 | C22 | H4 | 152.9° | 180.0° |
| H2 | C21 | C22 | H5 | 86.9° | 60.0° |
| H3 | C21 | C22 | H4 | 34.4° | 60.0° |
| H3 | C21 | C22 | H5 | 154.6° | 180.0° |
| H4 | C22 | C23 | H6 | 179.4° | 180.0° |
| H4 | C22 | C23 | H7 | 62.1° | 60.0° |
| H5 | C22 | C23 | H6 | 59.2° | 60.0° |
| H5 | C22 | C23 | H7 | 177.7° | NaN° |
| H6 | C23 | C24 | H8 | 59.2° | 180.0° |
| H6 | C23 | C24 | H9 | 179.2° | 60.0° |
| H6 | C23 | C24 | H10 | 60.8° | 60.0° |
| H7 | C23 | C24 | H8 | 59.2° | 60.0° |
| H7 | C23 | C24 | H9 | 60.8° | 180.0° |
| H7 | C23 | C24 | H10 | 179.2° | 60.0° |
| H8 | C24 | H9 | H10 | 120.0° | 120.0° |
| H14 | C8 | C7 | H15 | 1.7° | 0.0° |
| H16 | C13 | C18 | H17 | 142.4° | 60.0° |
| H16 | C13 | C18 | H18 | 24.3° | 180.0° |
| H16 | C13 | C14 | H25 | 50.1° | 180.0° |
| H16 | C13 | C14 | H26 | 168.2° | 60.0° |
| H17 | C18 | C17 | H19 | 20.3° | 60.0° |
| H17 | C18 | C17 | H20 | 97.6° | 59.9° |
| H18 | C18 | C17 | H19 | 138.3° | 180.0° |
| H18 | C18 | C17 | H20 | 20.5° | 60.0° |
| H19 | C17 | C16 | H21 | 160.8° | 59.9° |
| H19 | C17 | C16 | H22 | 43.0° | 180.0° |
| H20 | C17 | C16 | H21 | 43.0° | 60.0° |
| H20 | C17 | C16 | H22 | 74.8° | 60.1° |
| H21 | C16 | C15 | H23 | 16.7° | 60.0° |
| H21 | C16 | C15 | H24 | 135.3° | 60.0° |
| H22 | C16 | C15 | H23 | 101.1° | 180.0° |
| H22 | C16 | C15 | H24 | 17.5° | 60.0° |
| H23 | C15 | C14 | H25 | 28.9° | 180.0° |
| H23 | C15 | C14 | H26 | 147.1° | 60.0° |
| H24 | C15 | C14 | H25 | 89.7° | 60.0° |
| H24 | C15 | C14 | H26 | 28.4° | 60.0° |
