A1J8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | O1 | sing | 1.43Å | 1.44Å | |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.53Å | |
| O1 | C7 | sing | 1.36Å | 1.36Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C9 | sing | 1.36Å | 1.37Å | |
| O2 | C11 | sing | 1.43Å | 1.41Å | |
| C9 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C17 | C16 | 119.2° | 120.0° |
| C17 | C15 | C13 | 120.1° | 120.0° |
| C17 | C15 | H8 | 119.9° | 120.0° |
| C15 | C17 | H9 | 120.4° | 120.0° |
| C17 | C16 | C14 | 120.1° | 120.0° |
| C16 | C17 | H9 | 120.4° | 120.0° |
| C17 | C16 | H10 | 120.0° | 120.0° |
| C15 | C13 | C12 | 121.4° | 120.0° |
| C15 | C13 | H7 | 119.3° | 120.0° |
| C13 | C15 | H8 | 119.9° | 120.0° |
| C16 | C14 | C12 | 122.1° | 120.0° |
| C14 | C16 | H10 | 119.9° | 120.0° |
| C16 | C14 | H11 | 118.9° | 120.0° |
| C13 | C12 | C14 | 117.0° | 120.0° |
| C13 | C12 | C1 | 122.8° | 120.1° |
| C12 | C13 | H7 | 119.3° | 120.0° |
| C10 | O1 | C7 | 116.7° | 117.0° |
| O1 | C10 | H12 | 109.5° | 109.5° |
| O1 | C10 | H13 | 109.5° | 109.5° |
| O1 | C10 | H14 | 109.5° | 109.4° |
| C14 | C12 | C1 | 120.0° | 120.0° |
| C12 | C14 | H11 | 119.0° | 120.0° |
| C12 | C1 | C2 | 112.0° | 109.4° |
| C12 | C1 | N1 | 110.0° | 109.4° |
| C12 | C1 | H6 | 107.2° | 109.3° |
| O1 | C7 | C6 | 127.6° | 120.3° |
| O1 | C7 | C9 | 113.8° | 120.2° |
| C6 | C7 | C9 | 118.6° | 119.5° |
| C7 | C6 | C2 | 122.2° | 120.6° |
| C7 | C6 | H5 | 118.9° | 119.7° |
| C7 | C9 | O2 | 115.2° | 120.2° |
| C7 | C9 | C8 | 119.6° | 119.4° |
| C6 | C2 | C1 | 117.2° | 117.6° |
| C6 | C2 | C4 | 120.3° | 120.0° |
| C2 | C6 | H5 | 118.9° | 119.7° |
| C9 | O2 | C11 | 118.0° | 117.0° |
| O2 | C9 | C8 | 125.1° | 120.4° |
| O2 | C11 | H15 | 109.5° | 109.5° |
| O2 | C11 | H16 | 109.5° | 109.5° |
| O2 | C11 | H17 | 109.4° | 109.5° |
| C9 | C8 | C4 | 121.6° | 120.8° |
| C9 | C8 | H18 | 119.2° | 119.7° |
| C2 | C1 | N1 | 112.4° | 109.8° |
| C1 | C2 | C4 | 122.3° | 122.4° |
| C2 | C1 | H6 | 107.3° | 109.4° |
| C1 | N1 | C3 | 114.3° | 117.2° |
| C1 | N1 | S1 | 121.0° | 121.4° |
| N1 | C1 | H6 | 107.7° | 109.5° |
| C2 | C4 | C8 | 117.4° | 119.6° |
| C2 | C4 | C5 | 120.8° | 122.9° |
| C8 | C4 | C5 | 121.6° | 117.5° |
| C4 | C8 | H18 | 119.2° | 119.5° |
| C4 | C5 | C3 | 109.4° | 110.8° |
| C4 | C5 | H3 | 109.5° | 109.2° |
| C4 | C5 | H4 | 109.5° | 109.1° |
| N1 | C3 | C5 | 109.4° | 107.9° |
| C3 | N1 | S1 | 118.9° | 121.4° |
| N1 | C3 | H1 | 109.5° | 109.8° |
| N1 | C3 | H2 | 109.5° | 109.7° |
| C5 | C3 | H1 | 109.5° | 109.8° |
| C5 | C3 | H2 | 109.5° | 109.8° |
| C3 | C5 | H3 | 109.5° | 109.2° |
| C3 | C5 | H4 | 109.5° | 109.2° |
| N1 | S1 | N2 | 107.9° | 107.2° |
| N1 | S1 | O3 | 106.5° | 106.4° |
| N1 | S1 | O4 | 107.6° | 106.4° |
| N2 | S1 | O3 | 108.3° | 106.4° |
| N2 | S1 | O4 | 106.2° | 106.4° |
| S1 | N2 | H19 | 109.5° | 120.0° |
| S1 | N2 | H20 | 109.4° | 120.0° |
| O3 | S1 | O4 | 119.8° | 123.2° |
| H1 | C3 | H2 | 109.5° | 109.8° |
| H3 | C5 | H4 | 109.5° | 109.1° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H19 | N2 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C17 | C16 | H9 | 180.0° | 179.9° |
| C17 | C15 | C13 | H8 | 180.0° | 180.0° |
| C15 | C17 | C16 | C14 | 0.3° | 0.0° |
| C17 | C15 | C13 | C12 | 0.9° | 0.0° |
| C17 | C15 | C13 | H7 | 179.1° | 179.8° |
| C15 | C17 | C16 | H10 | 179.7° | 180.0° |
| C16 | C17 | C15 | C13 | 0.2° | 0.0° |
| C17 | C16 | C14 | H10 | 180.0° | 180.0° |
| C17 | C16 | C14 | C12 | 1.8° | 0.0° |
| C16 | C17 | C15 | H8 | 179.8° | 180.0° |
| C17 | C16 | C14 | H11 | 178.2° | 180.0° |
| C15 | C13 | C12 | H7 | 180.0° | 179.8° |
| C15 | C13 | C12 | C14 | 2.3° | 0.0° |
| C15 | C13 | C12 | C1 | 178.0° | 179.7° |
| C13 | C15 | C17 | H9 | 179.8° | 179.9° |
| C16 | C14 | C12 | C13 | 2.7° | 0.0° |
| C16 | C14 | C12 | H11 | 180.0° | 180.0° |
| C16 | C14 | C12 | C1 | 178.6° | 179.7° |
| C14 | C16 | C17 | H9 | 179.7° | 180.0° |
| C13 | C12 | C14 | C1 | 175.9° | 179.7° |
| C13 | C12 | C1 | C2 | 32.6° | 125.2° |
| C13 | C12 | C1 | N1 | 93.1° | 114.5° |
| C13 | C12 | C1 | H6 | 150.1° | 5.4° |
| C12 | C13 | C15 | H8 | 179.1° | 180.0° |
| C13 | C12 | C14 | H11 | 177.3° | 180.0° |
| C10 | O1 | C7 | C6 | 14.0° | 0.1° |
| C10 | O1 | C7 | C9 | 165.9° | 180.0° |
| O1 | C10 | H12 | H13 | 120.0° | 120.0° |
| O1 | C10 | H12 | H14 | 120.0° | 120.0° |
| O1 | C10 | H13 | H14 | 120.0° | 120.0° |
| C14 | C12 | C1 | C2 | 151.8° | 55.1° |
| C14 | C12 | C1 | N1 | 82.5° | 65.2° |
| C14 | C12 | C1 | H6 | 34.3° | 174.9° |
| C14 | C12 | C13 | H7 | 177.7° | 179.8° |
| C12 | C14 | C16 | H10 | 178.2° | 179.9° |
| C12 | C1 | C2 | C6 | 55.9° | 70.8° |
| C12 | C1 | C2 | N1 | 124.4° | 120.1° |
| C12 | C1 | C2 | H6 | 117.4° | 119.8° |
| C12 | C1 | N1 | H6 | 116.5° | 119.8° |
| C12 | C1 | C2 | C4 | 118.9° | 108.5° |
| C12 | C1 | N1 | C3 | 89.4° | 75.9° |
| C12 | C1 | N1 | S1 | 117.9° | 104.4° |
| C1 | C12 | C13 | H7 | 2.0° | 0.1° |
| C1 | C12 | C14 | H11 | 1.4° | 0.3° |
| O1 | C7 | C6 | C9 | 179.8° | 179.9° |
| O1 | C7 | C6 | C2 | 180.0° | 179.9° |
| O1 | C7 | C9 | O2 | 2.8° | 0.1° |
| O1 | C7 | C9 | C8 | 178.6° | 179.8° |
| O1 | C7 | C6 | H5 | 0.1° | 0.1° |
| C7 | O1 | C10 | H12 | 180.0° | 180.0° |
| C7 | O1 | C10 | H13 | 60.0° | 59.9° |
| C7 | O1 | C10 | H14 | 60.0° | 60.1° |
| C7 | C6 | C2 | H5 | 180.0° | 180.0° |
| C6 | C7 | C9 | O2 | 177.3° | 179.8° |
| C6 | C7 | C9 | C8 | 1.2° | 0.3° |
| C7 | C6 | C2 | C1 | 178.8° | 178.8° |
| C7 | C6 | C2 | C4 | 3.9° | 0.5° |
| C9 | C7 | C6 | C2 | 0.1° | 0.0° |
| C7 | C9 | O2 | C8 | 178.4° | 180.0° |
| C7 | C9 | O2 | C11 | 172.4° | 179.9° |
| C7 | C9 | C8 | C4 | 1.1° | 0.0° |
| C9 | C7 | C6 | H5 | 179.9° | 180.0° |
| C7 | C9 | C8 | H18 | 178.9° | 180.0° |
| C6 | C2 | C1 | C4 | 174.8° | 179.3° |
| C6 | C2 | C1 | N1 | 179.7° | 169.1° |
| C6 | C2 | C4 | C8 | 6.0° | 0.7° |
| C6 | C2 | C4 | C5 | 177.3° | 179.1° |
| C6 | C2 | C1 | H6 | 61.5° | 49.0° |
| O2 | C9 | C8 | C4 | 179.5° | 180.0° |
| C9 | O2 | C11 | H15 | 180.0° | 60.0° |
| C9 | O2 | C11 | H16 | 60.0° | 60.0° |
| C9 | O2 | C11 | H17 | 60.0° | 180.0° |
| O2 | C9 | C8 | H18 | 0.5° | 0.0° |
| C11 | O2 | C9 | C8 | 6.1° | 0.0° |
| O2 | C11 | H15 | H16 | 120.0° | 120.1° |
| O2 | C11 | H15 | H17 | 120.0° | 120.0° |
| O2 | C11 | H16 | H17 | 120.0° | 120.0° |
| C9 | C8 | C4 | C2 | 4.7° | 0.5° |
| C9 | C8 | C4 | H18 | 180.0° | 180.0° |
| C9 | C8 | C4 | C5 | 178.7° | 179.3° |
| C2 | C1 | N1 | H6 | 118.0° | 120.1° |
| C1 | C2 | C4 | C8 | 179.4° | 178.6° |
| C1 | C2 | C4 | C5 | 2.7° | 1.6° |
| C2 | C1 | N1 | C3 | 36.1° | 44.2° |
| C2 | C1 | N1 | S1 | 116.6° | 135.5° |
| C1 | C2 | C6 | H5 | 1.2° | 1.2° |
| N1 | C1 | C2 | C4 | 5.5° | 11.6° |
| C1 | N1 | C3 | S1 | 153.3° | 179.7° |
| C1 | N1 | C3 | C5 | 63.7° | 64.0° |
| C1 | N1 | S1 | N2 | 58.5° | 90.3° |
| C1 | N1 | S1 | O3 | 174.6° | 23.2° |
| C1 | N1 | S1 | O4 | 55.8° | 156.2° |
| C1 | N1 | C3 | H1 | 56.3° | 55.7° |
| C1 | N1 | C3 | H2 | 176.3° | 176.4° |
| C2 | C4 | C8 | C5 | 176.6° | 179.8° |
| C2 | C4 | C5 | C3 | 28.2° | 20.4° |
| C2 | C4 | C5 | H3 | 91.7° | 140.8° |
| C2 | C4 | C5 | H4 | 148.2° | 100.0° |
| C4 | C2 | C6 | H5 | 176.2° | 179.5° |
| C4 | C2 | C1 | H6 | 123.7° | 131.7° |
| C2 | C4 | C8 | H18 | 175.3° | 179.5° |
| C8 | C4 | C5 | C3 | 155.2° | 159.8° |
| C8 | C4 | C5 | H3 | 84.8° | 39.4° |
| C8 | C4 | C5 | H4 | 35.2° | 79.8° |
| C4 | C5 | C3 | N1 | 56.9° | 47.5° |
| C4 | C5 | C3 | H3 | 120.0° | 120.4° |
| C4 | C5 | C3 | H4 | 120.0° | 120.3° |
| C4 | C5 | C3 | H1 | 63.1° | 72.1° |
| C4 | C5 | C3 | H2 | 176.9° | 167.1° |
| C4 | C5 | H3 | H4 | 120.1° | 119.3° |
| C5 | C4 | C8 | H18 | 1.3° | 0.7° |
| N1 | C3 | C5 | H1 | 120.0° | 119.7° |
| N1 | C3 | C5 | H2 | 120.0° | 119.5° |
| C3 | N1 | S1 | N2 | 150.1° | 90.0° |
| C3 | N1 | S1 | O3 | 34.0° | 156.5° |
| C3 | N1 | S1 | O4 | 95.7° | 23.5° |
| N1 | C3 | H1 | H2 | 120.1° | 120.7° |
| N1 | C3 | C5 | H3 | 63.1° | 167.9° |
| N1 | C3 | C5 | H4 | 176.9° | 72.8° |
| C3 | N1 | C1 | H6 | 154.1° | 164.3° |
| C5 | C3 | N1 | S1 | 89.6° | 115.7° |
| C5 | C3 | H1 | H2 | 120.1° | 120.8° |
| C3 | C5 | H3 | H4 | 120.0° | 119.4° |
| N1 | S1 | N2 | O3 | 114.9° | 113.5° |
| N1 | S1 | N2 | O4 | 115.1° | 113.6° |
| N1 | S1 | O3 | O4 | 122.2° | 123.0° |
| S1 | N1 | C3 | H1 | 150.4° | 124.6° |
| S1 | N1 | C3 | H2 | 30.4° | 3.8° |
| S1 | N1 | C1 | H6 | 1.4° | 15.4° |
| N1 | S1 | N2 | H19 | 180.0° | 0.0° |
| N1 | S1 | N2 | H20 | 60.0° | 179.9° |
| N2 | S1 | O3 | O4 | 121.9° | 123.0° |
| S1 | N2 | H19 | H20 | 120.0° | 179.9° |
| O3 | S1 | N2 | H19 | 65.1° | 113.5° |
| O3 | S1 | N2 | H20 | 54.9° | 66.4° |
| O4 | S1 | N2 | H19 | 64.9° | 113.6° |
| O4 | S1 | N2 | H20 | 175.1° | 66.5° |
| H1 | C3 | C5 | H3 | 177.0° | 48.2° |
| H1 | C3 | C5 | H4 | 56.9° | 167.6° |
| H2 | C3 | C5 | H3 | 56.9° | 72.6° |
| H2 | C3 | C5 | H4 | 63.1° | 46.7° |
| H7 | C13 | C15 | H8 | 0.9° | 0.3° |
| H8 | C15 | C17 | H9 | 0.2° | 0.0° |
| H9 | C17 | C16 | H10 | 0.3° | 0.0° |
| H10 | C16 | C14 | H11 | 1.8° | 0.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | H16 | H17 | 120.0° | 119.9° |
