D8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | S1 | sing | 1.81Å | 1.82Å | |
| C8 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | O2 | sing | 1.34Å | 1.16Å | |
| C10 | S1 | sing | 1.81Å | 1.78Å | |
| C6 | H4 | 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 | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C9 | C8 | C7 | 127.2° | 126.5° |
| C9 | C8 | C5 | 127.1° | 126.5° |
| C8 | C9 | H7 | 108.6° | 109.5° |
| C8 | C9 | H8 | 108.6° | 109.4° |
| C9 | C10 | C12 | 116.8° | 109.5° |
| C9 | C10 | S1 | 116.4° | 109.5° |
| C10 | C9 | H7 | 108.6° | 109.5° |
| C10 | C9 | H8 | 108.6° | 109.5° |
| C9 | C10 | H9 | 107.9° | 109.5° |
| C11 | S1 | C10 | 109.5° | 103.0° |
| S1 | C11 | H10 | 109.5° | 109.5° |
| S1 | C11 | H11 | 109.5° | 109.5° |
| S1 | C11 | H12 | 109.5° | 109.5° |
| C7 | C8 | C5 | 105.6° | 106.9° |
| C8 | C7 | N1 | 110.6° | 109.9° |
| C8 | C7 | H6 | 124.7° | 125.0° |
| C8 | C5 | C6 | 134.5° | 134.0° |
| C8 | C5 | C4 | 107.3° | 106.1° |
| C7 | N1 | C4 | 109.3° | 109.9° |
| N1 | C7 | H6 | 124.7° | 125.1° |
| C7 | N1 | H5 | 125.4° | 125.1° |
| N1 | C4 | C5 | 107.2° | 107.2° |
| N1 | C4 | C3 | 130.0° | 133.5° |
| C4 | N1 | H5 | 125.4° | 125.0° |
| C6 | C5 | C4 | 118.3° | 120.0° |
| C5 | C6 | C1 | 118.9° | 119.8° |
| C5 | C6 | H4 | 120.6° | 120.1° |
| C5 | C4 | C3 | 122.8° | 119.3° |
| C6 | C1 | C2 | 121.5° | 120.5° |
| C1 | C6 | H4 | 120.5° | 120.1° |
| C6 | C1 | H1 | 119.3° | 119.8° |
| C4 | C3 | C2 | 117.3° | 119.8° |
| C4 | C3 | H3 | 121.4° | 120.1° |
| C3 | C2 | C1 | 121.3° | 120.6° |
| C2 | C3 | H3 | 121.4° | 120.1° |
| C3 | C2 | H2 | 119.4° | 119.7° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| C1 | C2 | H2 | 119.3° | 119.7° |
| O1 | C12 | C10 | 118.5° | 120.0° |
| O1 | C12 | O2 | 125.8° | 120.0° |
| C10 | C12 | O2 | 115.5° | 120.0° |
| C12 | C10 | S1 | 102.1° | 109.5° |
| C12 | C10 | H9 | 107.7° | 109.5° |
| C12 | O2 | H13 | 109.5° | 117.0° |
| S1 | C10 | H9 | 105.1° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H7 | 120.5° | 120.0° |
| C8 | C9 | C10 | H8 | 120.5° | 120.0° |
| C9 | C8 | C7 | C5 | 178.4° | 179.7° |
| C9 | C8 | C7 | N1 | 177.2° | 179.9° |
| C9 | C8 | C5 | C6 | 3.0° | 0.3° |
| C9 | C8 | C5 | C4 | 177.8° | 179.7° |
| C8 | C9 | C10 | C12 | 173.6° | 175.0° |
| C8 | C9 | C10 | S1 | 65.5° | 65.0° |
| C9 | C8 | C7 | H6 | 2.8° | 0.5° |
| C8 | C9 | H7 | H8 | 118.5° | 119.9° |
| C8 | C9 | C10 | H9 | 52.3° | 55.0° |
| C9 | C10 | S1 | C11 | 26.8° | 175.0° |
| C10 | C9 | C8 | C7 | 73.6° | 95.0° |
| C10 | C9 | C8 | C5 | 108.4° | 84.6° |
| C9 | C10 | C12 | O1 | 107.7° | 30.0° |
| C9 | C10 | C12 | S1 | 128.2° | 120.0° |
| C9 | C10 | C12 | H9 | 121.4° | 120.0° |
| C9 | C10 | C12 | O2 | 76.5° | 150.0° |
| C9 | C10 | S1 | H9 | 119.3° | 120.0° |
| C10 | C9 | H7 | H8 | 118.5° | 120.0° |
| C11 | S1 | C10 | C12 | 101.7° | 65.0° |
| S1 | C11 | H10 | H11 | 120.0° | 120.0° |
| S1 | C11 | H10 | H12 | 120.0° | 120.0° |
| S1 | C11 | H11 | H12 | 120.0° | 119.9° |
| C11 | S1 | C10 | H9 | 146.1° | 55.0° |
| C8 | C7 | N1 | H6 | 180.0° | 179.6° |
| C8 | C7 | N1 | C4 | 1.3° | 0.4° |
| C7 | C8 | C5 | C6 | 178.7° | 180.0° |
| C7 | C8 | C5 | C4 | 0.6° | 0.0° |
| C7 | C8 | C9 | H7 | 46.9° | 25.0° |
| C7 | C8 | C9 | H8 | 165.9° | 145.0° |
| C8 | C7 | N1 | H5 | 178.7° | 180.0° |
| C5 | C8 | C7 | N1 | 1.2° | 0.3° |
| C8 | C5 | C4 | N1 | 0.1° | 0.2° |
| C8 | C5 | C6 | C4 | 179.2° | 180.0° |
| C8 | C5 | C6 | C1 | 177.9° | 180.0° |
| C8 | C5 | C4 | C3 | 179.7° | 180.0° |
| C8 | C5 | C6 | H4 | 2.1° | 0.0° |
| C5 | C8 | C7 | H6 | 178.8° | 179.8° |
| C5 | C8 | C9 | H7 | 131.1° | 155.3° |
| C5 | C8 | C9 | H8 | 12.1° | 35.4° |
| C7 | N1 | C4 | H5 | 180.0° | 179.7° |
| C7 | N1 | C4 | C5 | 0.9° | 0.3° |
| C7 | N1 | C4 | C3 | 179.0° | 179.9° |
| N1 | C4 | C5 | C6 | 179.6° | 179.8° |
| N1 | C4 | C5 | C3 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 177.7° | 179.7° |
| C4 | N1 | C7 | H6 | 178.7° | 180.0° |
| N1 | C4 | C3 | H3 | 2.3° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C1 | C2 | 1.2° | 0.0° |
| C5 | C6 | C1 | H1 | 178.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C4 | C5 | C6 | H4 | 178.6° | 180.0° |
| C5 | C4 | N1 | H5 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 177.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.4° | 0.0° |
| C3 | C4 | N1 | H5 | 1.0° | 0.2° |
| C4 | C3 | C2 | H2 | 177.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C1 | C6 | H4 | 178.9° | 180.0° |
| C1 | C2 | C3 | H3 | 177.6° | 180.0° |
| O1 | C12 | C10 | O2 | 175.8° | 179.9° |
| O1 | C12 | C10 | S1 | 20.5° | 90.0° |
| O1 | C12 | C10 | H9 | 130.8° | 150.0° |
| O1 | C12 | O2 | H13 | 0.0° | 0.1° |
| C12 | C10 | S1 | H9 | 112.3° | 120.0° |
| C12 | C10 | C9 | H7 | 66.0° | 65.0° |
| C12 | C10 | C9 | H8 | 53.1° | 55.0° |
| C10 | C12 | O2 | H13 | 175.4° | 180.0° |
| O2 | C12 | C10 | S1 | 155.3° | 90.0° |
| O2 | C12 | C10 | H9 | 44.9° | 30.0° |
| C10 | S1 | C11 | H10 | 180.0° | 60.0° |
| C10 | S1 | C11 | H11 | 60.0° | 60.0° |
| C10 | S1 | C11 | H12 | 60.0° | 180.0° |
| S1 | C10 | C9 | H7 | 54.9° | 55.0° |
| S1 | C10 | C9 | H8 | 174.0° | 175.0° |
| H4 | C6 | C1 | H1 | 1.1° | 0.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H6 | C7 | N1 | H5 | 1.3° | 0.4° |
| H7 | C9 | C10 | H9 | 172.7° | 175.0° |
| H8 | C9 | C10 | H9 | 68.2° | 65.0° |
| H3 | C3 | C2 | H2 | 2.4° | 0.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
