A1J8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C17 | sing | 1.35Å | 1.33Å | |
| C17 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | O1 | sing | 1.43Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C12 | C7 | sing | 1.51Å | 1.52Å | |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.47Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| N2 | S1 | sing | 1.66Å | 1.58Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C17 | C15 | 117.8° | 120.0° |
| F1 | C17 | C16 | 118.5° | 120.0° |
| C15 | C17 | C16 | 123.6° | 119.9° |
| C17 | C15 | C13 | 118.2° | 120.0° |
| C17 | C15 | H7 | 120.9° | 120.0° |
| C17 | C16 | C14 | 117.7° | 119.9° |
| C17 | C16 | H6 | 121.2° | 120.0° |
| C15 | C13 | C12 | 120.6° | 120.0° |
| C13 | C15 | H7 | 120.9° | 120.0° |
| C15 | C13 | H9 | 119.7° | 120.0° |
| C16 | C14 | C12 | 121.1° | 120.1° |
| C14 | C16 | H6 | 121.2° | 120.1° |
| C16 | C14 | H8 | 119.5° | 120.0° |
| C10 | O1 | C3 | 118.6° | 117.0° |
| O1 | C10 | H13 | 109.5° | 109.4° |
| O1 | C10 | H14 | 109.4° | 109.5° |
| O1 | C10 | H15 | 109.5° | 109.4° |
| C13 | C12 | C14 | 118.8° | 120.0° |
| C13 | C12 | C7 | 121.5° | 120.0° |
| C12 | C13 | H9 | 119.7° | 120.0° |
| C14 | C12 | C7 | 119.4° | 120.0° |
| C12 | C14 | H8 | 119.5° | 120.0° |
| O1 | C3 | C1 | 125.1° | 120.2° |
| O1 | C3 | C5 | 115.8° | 120.2° |
| C12 | C7 | C2 | 112.0° | 109.4° |
| C12 | C7 | N1 | 110.2° | 109.5° |
| C12 | C7 | H3 | 107.2° | 109.4° |
| C1 | C3 | C5 | 119.0° | 119.6° |
| C3 | C1 | C2 | 122.0° | 120.5° |
| C3 | C1 | H1 | 119.0° | 119.7° |
| C3 | C5 | O2 | 114.1° | 120.2° |
| C3 | C5 | C6 | 119.1° | 119.7° |
| C1 | C2 | C7 | 117.8° | 117.7° |
| C1 | C2 | C4 | 118.4° | 119.9° |
| C2 | C1 | H1 | 119.0° | 119.7° |
| C5 | O2 | C11 | 118.0° | 117.0° |
| O2 | C5 | C6 | 126.7° | 120.2° |
| O2 | C11 | H10 | 109.5° | 109.4° |
| O2 | C11 | H11 | 109.5° | 109.5° |
| O2 | C11 | H12 | 109.4° | 109.5° |
| C5 | C6 | C4 | 120.7° | 120.6° |
| C5 | C6 | H2 | 119.7° | 119.7° |
| C7 | C2 | C4 | 123.6° | 122.4° |
| C2 | C7 | N1 | 112.3° | 109.7° |
| C2 | C7 | H3 | 107.3° | 109.4° |
| C2 | C4 | C6 | 120.4° | 119.7° |
| C2 | C4 | C8 | 120.6° | 122.8° |
| C7 | N1 | C9 | 115.6° | 117.3° |
| C7 | N1 | S1 | 121.7° | 121.3° |
| N1 | C7 | H3 | 107.7° | 109.4° |
| C6 | C4 | C8 | 119.0° | 117.5° |
| C4 | C6 | H2 | 119.6° | 119.7° |
| C4 | C8 | C9 | 112.6° | 110.9° |
| C4 | C8 | H18 | 108.7° | 109.2° |
| C4 | C8 | H19 | 108.7° | 109.2° |
| N1 | C9 | C8 | 111.3° | 107.9° |
| C9 | N1 | S1 | 117.3° | 121.4° |
| N1 | C9 | H16 | 109.0° | 109.8° |
| N1 | C9 | H17 | 109.0° | 109.8° |
| C8 | C9 | H16 | 109.0° | 109.8° |
| C8 | C9 | H17 | 109.0° | 109.8° |
| C9 | C8 | H18 | 108.7° | 109.2° |
| C9 | C8 | H19 | 108.7° | 109.2° |
| N1 | S1 | N2 | 108.2° | 107.2° |
| N1 | S1 | O4 | 104.4° | 106.4° |
| N1 | S1 | O3 | 107.6° | 106.4° |
| N2 | S1 | O4 | 106.9° | 106.4° |
| N2 | S1 | O3 | 109.4° | 106.4° |
| S1 | N2 | H4 | 109.5° | 120.0° |
| S1 | N2 | H5 | 109.5° | 119.9° |
| O4 | S1 | O3 | 119.9° | 123.2° |
| H4 | N2 | H5 | 109.5° | 120.1° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.8° |
| H18 | C8 | H19 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C17 | C15 | C16 | 175.4° | 179.7° |
| F1 | C17 | C15 | C13 | 176.2° | 179.7° |
| F1 | C17 | C16 | C14 | 175.5° | 179.7° |
| F1 | C17 | C16 | H6 | 4.5° | 0.3° |
| F1 | C17 | C15 | H7 | 3.8° | 0.2° |
| C17 | C15 | C13 | H7 | 180.0° | 180.0° |
| C15 | C17 | C16 | C14 | 0.1° | 0.0° |
| C17 | C15 | C13 | C12 | 1.3° | 0.1° |
| C15 | C17 | C16 | H6 | 179.9° | 180.0° |
| C17 | C15 | C13 | H9 | 178.8° | 180.0° |
| C16 | C17 | C15 | C13 | 0.8° | 0.0° |
| C17 | C16 | C14 | H6 | 180.0° | 180.0° |
| C17 | C16 | C14 | C12 | 2.6° | 0.0° |
| C16 | C17 | C15 | H7 | 179.2° | 180.0° |
| C17 | C16 | C14 | H8 | 177.4° | 180.0° |
| C15 | C13 | C12 | H9 | 180.0° | 179.9° |
| C15 | C13 | C12 | C14 | 3.9° | 0.1° |
| C15 | C13 | C12 | C7 | 177.4° | 180.0° |
| C16 | C14 | C12 | C13 | 4.6° | 0.1° |
| C16 | C14 | C12 | H8 | 180.0° | 180.0° |
| C16 | C14 | C12 | C7 | 178.2° | 180.0° |
| C10 | O1 | C3 | C1 | 11.7° | 0.0° |
| C10 | O1 | C3 | C5 | 165.0° | 179.9° |
| O1 | C10 | H13 | H14 | 120.0° | 120.1° |
| O1 | C10 | H13 | H15 | 120.0° | 119.9° |
| O1 | C10 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C14 | C7 | 173.7° | 179.9° |
| C13 | C12 | C7 | C2 | 38.1° | 54.8° |
| C13 | C12 | C7 | N1 | 87.6° | 65.4° |
| C13 | C12 | C7 | H3 | 155.5° | 174.7° |
| C12 | C13 | C15 | H7 | 178.8° | 179.9° |
| C13 | C12 | C14 | H8 | 175.5° | 179.9° |
| C14 | C12 | C7 | C2 | 148.4° | 125.2° |
| C14 | C12 | C7 | N1 | 85.9° | 114.5° |
| C14 | C12 | C7 | H3 | 31.1° | 5.4° |
| C12 | C14 | C16 | H6 | 177.4° | 180.0° |
| C14 | C12 | C13 | H9 | 176.2° | 180.0° |
| O1 | C3 | C1 | C5 | 176.6° | 179.9° |
| O1 | C3 | C1 | C2 | 179.8° | 179.8° |
| O1 | C3 | C5 | O2 | 3.9° | 0.3° |
| O1 | C3 | C5 | C6 | 177.3° | 179.6° |
| O1 | C3 | C1 | H1 | 0.2° | 0.0° |
| C3 | O1 | C10 | H13 | 180.0° | 180.0° |
| C3 | O1 | C10 | H14 | 60.0° | 60.0° |
| C3 | O1 | C10 | H15 | 60.0° | 60.0° |
| C12 | C7 | C2 | C1 | 55.1° | 70.9° |
| C12 | C7 | C2 | N1 | 124.5° | 120.1° |
| C12 | C7 | C2 | H3 | 117.4° | 119.9° |
| C12 | C7 | C2 | C4 | 120.2° | 108.7° |
| C12 | C7 | N1 | H3 | 116.6° | 119.9° |
| C12 | C7 | N1 | C9 | 91.7° | 75.6° |
| C12 | C7 | N1 | S1 | 115.0° | 104.3° |
| C7 | C12 | C14 | H8 | 1.8° | 0.0° |
| C7 | C12 | C13 | H9 | 2.6° | 0.1° |
| C3 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C3 | C5 | O2 | 179.2° | 179.8° |
| C1 | C3 | C5 | C6 | 0.4° | 0.5° |
| C3 | C1 | C2 | C7 | 177.3° | 179.7° |
| C3 | C1 | C2 | C4 | 7.0° | 0.1° |
| C5 | C3 | C1 | C2 | 3.6° | 0.1° |
| C3 | C5 | O2 | C6 | 178.7° | 179.3° |
| C3 | C5 | O2 | C11 | 170.0° | 180.0° |
| C3 | C5 | C6 | C4 | 0.8° | 1.1° |
| C5 | C3 | C1 | H1 | 176.4° | 179.9° |
| C3 | C5 | C6 | H2 | 179.2° | 179.9° |
| C1 | C2 | C7 | C4 | 175.4° | 179.5° |
| C1 | C2 | C7 | N1 | 179.7° | 169.0° |
| C1 | C2 | C4 | C6 | 7.3° | 0.5° |
| C1 | C2 | C4 | C8 | 173.3° | 179.2° |
| C1 | C2 | C7 | H3 | 62.2° | 49.0° |
| O2 | C5 | C6 | C4 | 179.4° | 179.6° |
| O2 | C5 | C6 | H2 | 0.6° | 0.5° |
| C5 | O2 | C11 | H10 | 180.0° | 60.0° |
| C5 | O2 | C11 | H11 | 60.0° | 60.0° |
| C5 | O2 | C11 | H12 | 60.0° | 180.0° |
| C11 | O2 | C5 | C6 | 8.7° | 0.6° |
| O2 | C11 | H10 | H11 | 120.0° | 120.0° |
| O2 | C11 | H10 | H12 | 120.0° | 120.0° |
| O2 | C11 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | C4 | C2 | 4.3° | 1.1° |
| C5 | C6 | C4 | H2 | 180.0° | 179.1° |
| C5 | C6 | C4 | C8 | 176.3° | 178.6° |
| C2 | C7 | N1 | H3 | 117.8° | 120.0° |
| C7 | C2 | C4 | C6 | 177.4° | 179.1° |
| C7 | C2 | C4 | C8 | 2.0° | 1.2° |
| C2 | C7 | N1 | C9 | 33.8° | 44.4° |
| C2 | C7 | N1 | S1 | 119.5° | 135.6° |
| C7 | C2 | C1 | H1 | 2.7° | 0.6° |
| C4 | C2 | C7 | N1 | 4.3° | 11.4° |
| C2 | C4 | C6 | C8 | 179.4° | 179.7° |
| C2 | C4 | C8 | C9 | 20.7° | 20.0° |
| C4 | C2 | C1 | H1 | 173.0° | 179.9° |
| C2 | C4 | C6 | H2 | 175.7° | 179.9° |
| C4 | C2 | C7 | H3 | 122.4° | 131.5° |
| C2 | C4 | C8 | H18 | 99.7° | 100.3° |
| C2 | C4 | C8 | H19 | 141.2° | 140.4° |
| C7 | N1 | C9 | S1 | 154.5° | 179.9° |
| C7 | N1 | C9 | C8 | 57.4° | 64.3° |
| C7 | N1 | S1 | N2 | 58.2° | 90.1° |
| C7 | N1 | S1 | O4 | 171.7° | 156.4° |
| C7 | N1 | S1 | O3 | 59.9° | 23.5° |
| C7 | N1 | C9 | H16 | 62.8° | 55.3° |
| C7 | N1 | C9 | H17 | 177.7° | 176.1° |
| C6 | C4 | C8 | C9 | 159.9° | 160.3° |
| C6 | C4 | C8 | H18 | 79.7° | 79.4° |
| C6 | C4 | C8 | H19 | 39.4° | 39.9° |
| C4 | C8 | C9 | N1 | 48.5° | 47.5° |
| C4 | C8 | C9 | H18 | 120.4° | 120.4° |
| C4 | C8 | C9 | H19 | 120.5° | 120.4° |
| C8 | C4 | C6 | H2 | 3.7° | 0.4° |
| C4 | C8 | C9 | H16 | 71.8° | 72.1° |
| C4 | C8 | C9 | H17 | 168.7° | 167.1° |
| C4 | C8 | H18 | H19 | 118.6° | 119.3° |
| N1 | C9 | C8 | H16 | 120.3° | 119.6° |
| N1 | C9 | C8 | H17 | 120.3° | 119.6° |
| C9 | N1 | S1 | N2 | 149.0° | 90.0° |
| C9 | N1 | S1 | O4 | 35.4° | 23.5° |
| C9 | N1 | S1 | O3 | 92.9° | 156.4° |
| C9 | N1 | C7 | H3 | 151.6° | 164.5° |
| N1 | C9 | H16 | H17 | 119.2° | 120.8° |
| N1 | C9 | C8 | H18 | 72.0° | 72.9° |
| N1 | C9 | C8 | H19 | 169.0° | 167.9° |
| C8 | C9 | N1 | S1 | 97.1° | 115.8° |
| C8 | C9 | H16 | H17 | 119.2° | 120.8° |
| C9 | C8 | H18 | H19 | 118.6° | 119.3° |
| N1 | S1 | N2 | O4 | 111.9° | 113.5° |
| N1 | S1 | N2 | O3 | 116.9° | 113.5° |
| N1 | S1 | O4 | O3 | 120.5° | 123.0° |
| S1 | N1 | C7 | H3 | 1.6° | 15.6° |
| N1 | S1 | N2 | H4 | 180.0° | 0.0° |
| N1 | S1 | N2 | H5 | 60.0° | 180.0° |
| S1 | N1 | C9 | H16 | 142.7° | 124.7° |
| S1 | N1 | C9 | H17 | 23.2° | 3.8° |
| N2 | S1 | O4 | O3 | 125.1° | 123.0° |
| S1 | N2 | H4 | H5 | 120.0° | 180.0° |
| O4 | S1 | N2 | H4 | 68.1° | 113.5° |
| O4 | S1 | N2 | H5 | 51.9° | 66.5° |
| O3 | S1 | N2 | H4 | 63.1° | 113.5° |
| O3 | S1 | N2 | H5 | 176.9° | 66.5° |
| H6 | C16 | C14 | H8 | 2.6° | 0.0° |
| H7 | C15 | C13 | H9 | 1.2° | 0.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| H16 | C9 | C8 | H18 | 167.8° | 167.5° |
| H16 | C9 | C8 | H19 | 48.7° | 48.3° |
| H17 | C9 | C8 | H18 | 48.3° | 46.7° |
| H17 | C9 | C8 | H19 | 70.8° | 72.5° |
