8MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.25Å | |
| C7 | O | sing | 1.35Å | 1.26Å | |
| C7 | C6 | sing | 1.47Å | 1.52Å | |
| S | C6 | sing | 1.75Å | 1.74Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | N1 | doub | 1.34Å | 1.33Å | Aromatic |
| C5 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C4 | sing | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.48Å | |
| C10 | C8 | sing | 1.53Å | 1.50Å | |
| C4 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | N | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C3 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.50Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O | 126.1° | 120.0° |
| O1 | C7 | C6 | 114.7° | 120.0° |
| O | C7 | C6 | 119.2° | 120.0° |
| C7 | O | H9 | 109.5° | 117.0° |
| C7 | C6 | S | 118.3° | 124.6° |
| C7 | C6 | C1 | 128.7° | 124.6° |
| C6 | S | C5 | 90.9° | 91.7° |
| S | C6 | C1 | 113.0° | 110.8° |
| S | C5 | N1 | 121.3° | 131.4° |
| S | C5 | C2 | 111.9° | 109.5° |
| C6 | C1 | C | 123.2° | 122.3° |
| C6 | C1 | C2 | 112.2° | 115.4° |
| N1 | C5 | C2 | 126.7° | 119.2° |
| C5 | N1 | C4 | 114.4° | 120.8° |
| C5 | C2 | C1 | 112.0° | 112.7° |
| C5 | C2 | C3 | 112.8° | 117.3° |
| C | C1 | C2 | 124.5° | 122.3° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C2 | C3 | 135.2° | 130.0° |
| N1 | C4 | C8 | 117.7° | 118.9° |
| N1 | C4 | N | 125.5° | 122.1° |
| C2 | C3 | N | 121.7° | 119.1° |
| C2 | C3 | C11 | 123.1° | 120.4° |
| C9 | C10 | C8 | 60.6° | 60.0° |
| C10 | C9 | C8 | 60.5° | 60.0° |
| C10 | C9 | H2 | 119.9° | 117.5° |
| C10 | C9 | H3 | 119.9° | 117.6° |
| C9 | C10 | H4 | 119.9° | 117.5° |
| C9 | C10 | H5 | 119.9° | 117.5° |
| C10 | C8 | C4 | 119.2° | 117.4° |
| C10 | C8 | C9 | 58.9° | 60.0° |
| C10 | C8 | H1 | 115.8° | 117.5° |
| C8 | C10 | H4 | 119.9° | 117.5° |
| C8 | C10 | H5 | 119.9° | 117.5° |
| C8 | C4 | N | 116.8° | 118.9° |
| C4 | C8 | C9 | 119.3° | 117.5° |
| C4 | C8 | H1 | 115.9° | 115.6° |
| C4 | N | C3 | 118.9° | 121.4° |
| C9 | C8 | H1 | 115.8° | 117.5° |
| C8 | C9 | H2 | 119.9° | 117.5° |
| C8 | C9 | H3 | 119.9° | 117.5° |
| N | C3 | C11 | 115.2° | 120.4° |
| C3 | C11 | H6 | 109.5° | 109.5° |
| C3 | C11 | H7 | 109.5° | 109.5° |
| C3 | C11 | H8 | 109.4° | 109.4° |
| H2 | C9 | H3 | 109.4° | 115.5° |
| H4 | C10 | H5 | 109.5° | 115.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O | C6 | 179.4° | 179.9° |
| O1 | C7 | C6 | S | 12.9° | 180.0° |
| O1 | C7 | C6 | C1 | 165.8° | 0.0° |
| O1 | C7 | O | H9 | 0.0° | 0.1° |
| O | C7 | C6 | S | 167.7° | 0.0° |
| O | C7 | C6 | C1 | 13.7° | 179.9° |
| C7 | C6 | S | C1 | 178.8° | 180.0° |
| C7 | C6 | S | C5 | 178.8° | 180.0° |
| C7 | C6 | C1 | C | 2.6° | 0.1° |
| C7 | C6 | C1 | C2 | 179.3° | 180.0° |
| C6 | C7 | O | H9 | 179.4° | 180.0° |
| C6 | S | C5 | N1 | 178.4° | 179.9° |
| C6 | S | C5 | C2 | 0.7° | 0.0° |
| S | C6 | C1 | C | 176.1° | 179.9° |
| S | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | S | C6 | C1 | 0.0° | 0.0° |
| S | C5 | N1 | C2 | 178.9° | 179.9° |
| S | C5 | C2 | C1 | 1.1° | 0.0° |
| S | C5 | N1 | C4 | 179.2° | 179.9° |
| S | C5 | C2 | C3 | 179.4° | 179.8° |
| C6 | C1 | C2 | C5 | 1.1° | 0.0° |
| C6 | C1 | C | C2 | 176.2° | 179.9° |
| C6 | C1 | C2 | C3 | 179.5° | 179.8° |
| C6 | C1 | C | H10 | 91.8° | 97.4° |
| C6 | C1 | C | H11 | 148.1° | 142.7° |
| C6 | C1 | C | H12 | 28.2° | 22.7° |
| N1 | C5 | C2 | C1 | 177.8° | 180.0° |
| N1 | C5 | C2 | C3 | 1.7° | 0.3° |
| C5 | N1 | C4 | C8 | 179.5° | 180.0° |
| C5 | N1 | C4 | N | 1.1° | 0.3° |
| C5 | C2 | C1 | C | 175.5° | 179.9° |
| C5 | C2 | C1 | C3 | 179.3° | 179.7° |
| C2 | C5 | N1 | C4 | 0.3° | 0.0° |
| C5 | C2 | C3 | N | 1.8° | 0.3° |
| C5 | C2 | C3 | C11 | 177.3° | 180.0° |
| C | C1 | C2 | C3 | 3.9° | 0.4° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | N | 177.5° | 180.0° |
| C1 | C2 | C3 | C11 | 3.3° | 0.3° |
| C2 | C1 | C | H10 | 91.9° | 82.5° |
| C2 | C1 | C | H11 | 28.1° | 37.4° |
| C2 | C1 | C | H12 | 148.1° | 157.4° |
| N1 | C4 | C8 | C10 | 25.5° | 9.0° |
| N1 | C4 | C8 | N | 179.4° | 179.7° |
| N1 | C4 | C8 | C9 | 43.0° | 59.6° |
| N1 | C4 | N | C3 | 0.9° | 0.3° |
| N1 | C4 | C8 | H1 | 171.2° | 154.7° |
| C2 | C3 | N | C4 | 0.7° | 0.0° |
| C2 | C3 | N | C11 | 179.2° | 179.7° |
| C2 | C3 | C11 | H6 | 179.2° | 73.8° |
| C2 | C3 | C11 | H7 | 60.8° | 166.2° |
| C2 | C3 | C11 | H8 | 59.2° | 46.2° |
| C9 | C10 | C8 | H4 | 109.6° | 107.5° |
| C9 | C10 | C8 | H5 | 109.6° | 107.5° |
| C10 | C9 | C8 | C4 | 108.3° | 107.4° |
| C10 | C9 | C8 | H2 | 109.6° | 107.5° |
| C10 | C9 | C8 | H3 | 109.6° | 107.6° |
| C9 | C10 | C8 | H1 | 105.8° | 107.5° |
| C10 | C9 | H2 | H3 | 144.4° | 145.8° |
| C9 | C10 | H4 | H5 | 144.4° | 145.7° |
| C10 | C8 | C4 | H1 | 145.7° | 145.7° |
| C10 | C8 | C4 | N | 153.9° | 171.3° |
| C8 | C10 | H4 | H5 | 144.4° | 145.7° |
| C4 | C8 | C9 | H1 | 145.9° | 145.1° |
| C8 | C4 | N | C3 | 179.7° | 180.0° |
| C4 | C8 | C9 | H2 | 142.1° | 0.1° |
| C4 | C8 | C9 | H3 | 1.3° | 145.0° |
| C4 | C8 | C10 | H4 | 1.2° | 145.0° |
| C4 | C8 | C10 | H5 | 141.9° | 0.0° |
| N | C4 | C8 | C9 | 137.5° | 120.1° |
| C4 | N | C3 | C11 | 178.5° | 179.7° |
| N | C4 | C8 | H1 | 8.3° | 25.6° |
| C8 | C9 | H2 | H3 | 144.4° | 145.6° |
| N | C3 | C11 | H6 | 0.0° | 105.9° |
| N | C3 | C11 | H7 | 120.0° | 14.1° |
| N | C3 | C11 | H8 | 120.0° | 134.1° |
| C3 | C11 | H6 | H7 | 120.0° | 120.0° |
| C3 | C11 | H6 | H8 | 120.0° | 120.0° |
| C3 | C11 | H7 | H8 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 3.8° | 145.0° |
| H1 | C8 | C9 | H3 | 144.5° | 0.1° |
| H1 | C8 | C10 | H4 | 144.6° | 0.0° |
| H1 | C8 | C10 | H5 | 3.8° | 145.0° |
| H2 | C9 | C10 | H4 | 140.7° | 145.0° |
| H2 | C9 | C10 | H5 | 0.0° | 0.0° |
| H3 | C9 | C10 | H4 | 0.0° | 0.0° |
| H3 | C9 | C10 | H5 | 140.7° | 145.1° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
