T8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| S | N1 | sing | 1.66Å | 1.63Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C6 | S | sing | 1.76Å | 1.73Å | |
| C7 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.39Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.71Å | |
| C9 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 120.7° | 120.0° |
| C | C1 | N | 118.0° | 119.9° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| O | C1 | N | 121.2° | 120.0° |
| C1 | N | C2 | 123.3° | 120.6° |
| C1 | N | C5 | 124.7° | 120.5° |
| N | C2 | C3 | 109.6° | 108.6° |
| C2 | N | C5 | 111.9° | 118.8° |
| N | C2 | H4 | 109.4° | 109.6° |
| N | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | N1 | 108.7° | 108.6° |
| C3 | C2 | H4 | 109.5° | 109.6° |
| C3 | C2 | H3 | 109.4° | 109.8° |
| C2 | C3 | H6 | 109.6° | 109.6° |
| C2 | C3 | H5 | 109.7° | 109.6° |
| C3 | N1 | C4 | 112.8° | 118.8° |
| C3 | N1 | S | 117.8° | 120.5° |
| N1 | C3 | H6 | 109.7° | 109.6° |
| N1 | C3 | H5 | 109.7° | 109.6° |
| N1 | C4 | C5 | 108.4° | 108.6° |
| C4 | N1 | S | 117.7° | 120.6° |
| N1 | C4 | H8 | 109.7° | 109.6° |
| N1 | C4 | H7 | 109.7° | 109.5° |
| C4 | C5 | N | 109.7° | 108.7° |
| C5 | C4 | H8 | 109.7° | 109.6° |
| C5 | C4 | H7 | 109.7° | 109.6° |
| C4 | C5 | H10 | 109.4° | 109.6° |
| C4 | C5 | H9 | 109.4° | 109.6° |
| N | C5 | H10 | 109.4° | 109.6° |
| N | C5 | H9 | 109.4° | 109.6° |
| N1 | S | O1 | 107.0° | 106.4° |
| N1 | S | O2 | 106.4° | 106.4° |
| N1 | S | C6 | 107.5° | 107.2° |
| O1 | S | O2 | 120.3° | 123.2° |
| O1 | S | C6 | 107.1° | 106.4° |
| O2 | S | C6 | 108.0° | 106.4° |
| S | C6 | C7 | 125.9° | 125.2° |
| S | C6 | S1 | 120.6° | 125.1° |
| C6 | C7 | C8 | 111.1° | 114.9° |
| C7 | C6 | S1 | 113.5° | 109.7° |
| C6 | C7 | H11 | 124.4° | 122.6° |
| C7 | C8 | C9 | 111.1° | 114.9° |
| C8 | C7 | H11 | 124.4° | 122.5° |
| C7 | C8 | H12 | 124.4° | 122.6° |
| C8 | C9 | CL | 127.1° | 125.2° |
| C8 | C9 | S1 | 113.0° | 109.6° |
| C9 | C8 | H12 | 124.4° | 122.5° |
| CL | C9 | S1 | 120.0° | 125.2° |
| C9 | S1 | C6 | 90.1° | 90.9° |
| H8 | C4 | H7 | 109.5° | 109.8° |
| H10 | C5 | H9 | 109.4° | 109.7° |
| H | C | H1 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 177.1° | 180.0° |
| C | C1 | N | C2 | 179.8° | 5.1° |
| C | C1 | N | C5 | 3.0° | 174.9° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| O | C1 | N | C2 | 2.7° | 174.9° |
| O | C1 | N | C5 | 174.1° | 5.2° |
| O | C1 | C | H | 0.0° | 174.7° |
| O | C1 | C | H1 | 120.0° | 54.6° |
| O | C1 | C | H2 | 120.0° | 65.3° |
| C1 | N | C2 | C5 | 177.2° | 180.0° |
| C1 | N | C2 | C3 | 117.9° | 124.7° |
| C1 | N | C5 | C4 | 117.7° | 124.8° |
| C1 | N | C5 | H10 | 2.3° | 115.5° |
| C1 | N | C5 | H9 | 122.2° | 5.0° |
| N | C1 | C | H | 177.1° | 5.3° |
| N | C1 | C | H1 | 57.1° | 125.4° |
| N | C1 | C | H2 | 62.8° | 114.7° |
| C1 | N | C2 | H4 | 2.1° | 115.5° |
| C1 | N | C2 | H3 | 122.0° | 4.8° |
| N | C2 | C3 | H4 | 120.0° | 119.7° |
| N | C2 | C3 | H3 | 120.0° | 119.8° |
| N | C2 | C3 | N1 | 56.8° | 49.4° |
| C2 | N | C5 | C4 | 59.4° | 55.2° |
| C2 | N | C5 | H10 | 179.5° | 64.5° |
| C2 | N | C5 | H9 | 60.6° | 175.0° |
| N | C2 | H4 | H3 | 119.9° | 120.3° |
| N | C2 | C3 | H6 | 63.1° | 70.3° |
| N | C2 | C3 | H5 | 176.7° | 169.2° |
| C2 | C3 | N1 | H6 | 119.9° | 119.8° |
| C2 | C3 | N1 | H5 | 119.9° | 119.8° |
| C2 | C3 | N1 | C4 | 58.4° | 55.2° |
| C3 | C2 | N | C5 | 59.2° | 55.2° |
| C2 | C3 | N1 | S | 159.3° | 125.0° |
| C3 | C2 | H4 | H3 | 120.0° | 120.6° |
| C2 | C3 | H6 | H5 | 120.3° | 120.4° |
| C3 | N1 | C4 | S | 142.4° | 179.8° |
| C3 | N1 | C4 | C5 | 58.3° | 55.2° |
| C3 | N1 | S | O1 | 45.0° | 156.5° |
| C3 | N1 | S | O2 | 174.8° | 23.6° |
| C3 | N1 | S | C6 | 69.8° | 90.0° |
| C3 | N1 | C4 | H8 | 61.5° | 175.0° |
| C3 | N1 | C4 | H7 | 178.1° | 64.5° |
| N1 | C3 | C2 | H4 | 176.8° | 70.3° |
| N1 | C3 | C2 | H3 | 63.2° | 169.2° |
| N1 | C3 | H6 | H5 | 120.4° | 120.4° |
| N1 | C4 | C5 | H8 | 119.8° | 119.8° |
| N1 | C4 | C5 | H7 | 119.8° | 119.7° |
| N1 | C4 | C5 | N | 56.9° | 49.4° |
| C4 | N1 | S | O1 | 174.5° | 23.8° |
| C4 | N1 | S | O2 | 44.7° | 156.7° |
| C4 | N1 | S | C6 | 70.8° | 89.7° |
| N1 | C4 | H8 | H7 | 120.5° | 120.4° |
| N1 | C4 | C5 | H10 | 177.0° | 70.4° |
| N1 | C4 | C5 | H9 | 63.1° | 169.2° |
| C4 | N1 | C3 | H6 | 61.5° | 64.6° |
| C4 | N1 | C3 | H5 | 178.2° | 174.9° |
| C4 | C5 | N | H10 | 120.1° | 119.7° |
| C4 | C5 | N | H9 | 120.0° | 119.8° |
| C5 | C4 | N1 | S | 159.3° | 125.1° |
| C5 | C4 | H8 | H7 | 120.5° | 120.4° |
| C4 | C5 | H10 | H9 | 119.9° | 120.4° |
| N | C5 | C4 | H8 | 62.9° | 169.1° |
| N | C5 | C4 | H7 | 176.7° | 70.3° |
| N | C5 | H10 | H9 | 119.9° | 120.4° |
| C5 | N | C2 | H4 | 179.3° | 64.5° |
| C5 | N | C2 | H3 | 60.8° | 175.1° |
| N1 | S | O1 | O2 | 121.4° | 122.9° |
| N1 | S | O1 | C6 | 115.0° | 114.1° |
| N1 | S | O2 | C6 | 115.1° | 114.1° |
| N1 | S | C6 | C7 | 82.6° | 90.0° |
| N1 | S | C6 | S1 | 96.1° | 89.7° |
| S | N1 | C4 | H8 | 80.9° | 5.3° |
| S | N1 | C4 | H7 | 39.4° | 115.2° |
| S | N1 | C3 | H6 | 80.8° | 115.2° |
| S | N1 | C3 | H5 | 39.4° | 5.3° |
| O1 | S | O2 | C6 | 123.2° | 123.0° |
| O1 | S | C6 | C7 | 162.7° | 23.5° |
| O1 | S | C6 | S1 | 18.7° | 156.8° |
| O2 | S | C6 | C7 | 31.8° | 156.4° |
| O2 | S | C6 | S1 | 149.5° | 23.8° |
| S | C6 | C7 | S1 | 178.7° | 179.8° |
| S | C6 | C7 | C8 | 167.4° | 180.0° |
| S | C6 | S1 | C9 | 172.0° | 179.9° |
| S | C6 | C7 | H11 | 12.6° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 10.8° | 0.0° |
| C7 | C6 | S1 | C9 | 6.8° | 0.3° |
| C6 | C7 | C8 | H12 | 169.2° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL | 174.0° | 180.0° |
| C7 | C8 | C9 | S1 | 5.8° | 0.3° |
| C8 | C7 | C6 | S1 | 11.3° | 0.2° |
| C8 | C9 | CL | S1 | 179.9° | 179.7° |
| C8 | C9 | S1 | C6 | 0.4° | 0.3° |
| C9 | C8 | C7 | H11 | 169.2° | 180.0° |
| CL | C9 | S1 | C6 | 179.7° | 179.9° |
| CL | C9 | C8 | H12 | 6.0° | 0.0° |
| S1 | C9 | C8 | H12 | 174.1° | 179.7° |
| S1 | C6 | C7 | H11 | 168.7° | 179.7° |
| H8 | C4 | C5 | H10 | 57.1° | 49.4° |
| H8 | C4 | C5 | H9 | 177.0° | 71.0° |
| H7 | C4 | C5 | H10 | 63.2° | 170.0° |
| H7 | C4 | C5 | H9 | 56.7° | 49.5° |
| H11 | C7 | C8 | H12 | 10.8° | 0.1° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H4 | C2 | C3 | H6 | 56.9° | 169.9° |
| H4 | C2 | C3 | H5 | 63.3° | 49.5° |
| H3 | C2 | C3 | H6 | 176.9° | 49.5° |
| H3 | C2 | C3 | H5 | 56.7° | 71.0° |
