T4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.26Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | N1 | sing | 1.32Å | 1.44Å | |
| CL | C | sing | 1.74Å | 1.73Å | |
| C10 | S | sing | 1.82Å | 1.83Å | |
| C1 | C | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| N1 | C11 | sing | 1.33Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.58Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.54Å | |
| N | C6 | sing | 1.35Å | 1.38Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| S | C11 | sing | 1.77Å | 1.81Å | |
| C6 | O | doub | 1.22Å | 1.20Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C10 | 126.6° | 123.1° |
| O1 | C9 | N1 | 121.6° | 123.1° |
| C10 | C9 | N1 | 111.8° | 113.8° |
| C9 | C10 | S | 107.9° | 103.0° |
| C9 | C10 | H6 | 109.9° | 110.9° |
| C9 | C10 | H11 | 109.9° | 110.7° |
| C9 | N1 | C8 | 119.2° | 119.4° |
| C9 | N1 | C11 | 116.8° | 121.3° |
| CL | C | C1 | 121.1° | 120.0° |
| CL | C | C5 | 116.0° | 119.9° |
| C10 | S | C11 | 94.1° | 94.2° |
| S | C10 | H6 | 109.9° | 110.7° |
| S | C10 | H11 | 109.9° | 110.7° |
| C | C1 | C2 | 118.1° | 120.3° |
| C1 | C | C5 | 122.8° | 120.1° |
| C | C1 | H10 | 121.0° | 119.8° |
| C1 | C2 | C3 | 121.3° | 120.2° |
| C1 | C2 | H9 | 119.3° | 119.9° |
| C2 | C1 | H10 | 120.9° | 119.9° |
| C | C5 | C4 | 120.5° | 119.8° |
| C | C5 | H1 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C2 | C3 | H8 | 120.4° | 120.1° |
| C3 | C2 | H9 | 119.4° | 119.9° |
| C5 | C4 | C3 | 118.1° | 119.7° |
| C5 | C4 | C6 | 118.3° | 120.1° |
| C4 | C5 | H1 | 119.7° | 120.1° |
| C8 | N1 | C11 | 123.9° | 119.3° |
| N1 | C8 | C7 | 117.7° | 109.5° |
| N1 | C8 | H4 | 107.4° | 109.5° |
| N1 | C8 | H5 | 107.4° | 109.5° |
| N1 | C11 | S | 109.3° | 107.7° |
| N1 | C11 | O2 | 125.4° | 126.2° |
| C8 | C7 | N | 103.4° | 109.5° |
| C8 | C7 | H2 | 111.0° | 109.5° |
| C8 | C7 | H3 | 110.9° | 109.4° |
| C7 | C8 | H4 | 107.4° | 109.5° |
| C7 | C8 | H5 | 107.4° | 109.5° |
| C3 | C4 | C6 | 123.5° | 120.2° |
| C4 | C3 | H8 | 120.4° | 120.0° |
| C4 | C6 | N | 114.5° | 120.0° |
| C4 | C6 | O | 124.5° | 120.0° |
| C6 | N | C7 | 127.1° | 120.0° |
| N | C6 | O | 121.0° | 120.0° |
| C6 | N | H7 | 116.5° | 120.0° |
| N | C7 | H2 | 111.0° | 109.5° |
| N | C7 | H3 | 111.0° | 109.5° |
| C7 | N | H7 | 116.5° | 120.0° |
| S | C11 | O2 | 125.3° | 126.1° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C10 | H11 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C10 | N1 | 179.1° | 179.6° |
| O1 | C9 | C10 | S | 177.1° | 180.0° |
| O1 | C9 | N1 | C8 | 2.6° | 0.3° |
| O1 | C9 | N1 | C11 | 177.5° | 179.9° |
| O1 | C9 | C10 | H6 | 57.4° | 61.5° |
| O1 | C9 | C10 | H11 | 63.1° | 61.6° |
| C9 | C10 | S | H6 | 119.8° | 118.6° |
| C9 | C10 | S | H11 | 119.8° | 118.3° |
| C10 | C9 | N1 | C8 | 178.2° | 179.9° |
| C10 | C9 | N1 | C11 | 1.6° | 0.5° |
| C9 | C10 | S | C11 | 1.5° | 0.2° |
| C9 | C10 | H6 | H11 | 120.7° | 123.2° |
| N1 | C9 | C10 | S | 2.0° | 0.4° |
| C9 | N1 | C8 | C11 | 179.8° | 179.7° |
| C9 | N1 | C8 | C7 | 132.4° | 90.3° |
| C9 | N1 | C11 | S | 0.4° | 0.3° |
| C9 | N1 | C11 | O2 | 179.7° | 179.7° |
| C9 | N1 | C8 | H4 | 106.5° | 29.7° |
| C9 | N1 | C8 | H5 | 11.2° | 149.7° |
| N1 | C9 | C10 | H6 | 121.8° | 118.1° |
| N1 | C9 | C10 | H11 | 117.8° | 118.8° |
| CL | C | C1 | C5 | 176.3° | 180.0° |
| CL | C | C1 | C2 | 175.0° | 179.7° |
| CL | C | C5 | C4 | 173.9° | 180.0° |
| CL | C | C5 | H1 | 6.1° | 0.1° |
| CL | C | C1 | H10 | 4.9° | 0.0° |
| C10 | S | C11 | N1 | 0.7° | 0.0° |
| C10 | S | C11 | O2 | 178.5° | 180.0° |
| S | C10 | H6 | H11 | 120.7° | 123.1° |
| C | C1 | C2 | H10 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C | C5 | C4 | 2.5° | 0.0° |
| C1 | C | C5 | H1 | 177.4° | 179.9° |
| C | C1 | C2 | H9 | 179.5° | 179.8° |
| C2 | C1 | C | C5 | 1.3° | 0.2° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H8 | 179.1° | 180.0° |
| C | C5 | C4 | H1 | 180.0° | 179.9° |
| C | C5 | C4 | C3 | 2.0° | 0.2° |
| C | C5 | C4 | C6 | 176.1° | 180.0° |
| C5 | C | C1 | H10 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 177.7° | 180.0° |
| C3 | C2 | C1 | H10 | 179.5° | 180.0° |
| C5 | C4 | C3 | C6 | 178.0° | 179.8° |
| C5 | C4 | C6 | N | 17.4° | 180.0° |
| C5 | C4 | C6 | O | 164.6° | 0.0° |
| C5 | C4 | C3 | H8 | 179.7° | 179.7° |
| N1 | C8 | C7 | H4 | 121.1° | 120.0° |
| N1 | C8 | C7 | H5 | 121.2° | 120.0° |
| N1 | C8 | C7 | N | 171.8° | 180.0° |
| C8 | N1 | C11 | S | 179.4° | 179.9° |
| C8 | N1 | C11 | O2 | 0.2° | 0.0° |
| N1 | C8 | C7 | H2 | 52.8° | 60.0° |
| N1 | C8 | C7 | H3 | 69.1° | 60.0° |
| N1 | C8 | H4 | H5 | 116.3° | 120.0° |
| C11 | N1 | C8 | C7 | 47.8° | 90.0° |
| N1 | C11 | S | O2 | 179.2° | 180.0° |
| C11 | N1 | C8 | H4 | 73.4° | 150.0° |
| C11 | N1 | C8 | H5 | 169.0° | 30.0° |
| C8 | C7 | N | C6 | 164.1° | 180.0° |
| C8 | C7 | N | H2 | 119.0° | 120.0° |
| C8 | C7 | N | H3 | 119.0° | 119.9° |
| C8 | C7 | H2 | H3 | 122.8° | 119.9° |
| C7 | C8 | H4 | H5 | 116.3° | 120.0° |
| C8 | C7 | N | H7 | 15.9° | 0.0° |
| C3 | C4 | C6 | N | 160.6° | 0.3° |
| C3 | C4 | C6 | O | 17.4° | 179.7° |
| C3 | C4 | C5 | H1 | 178.0° | 179.7° |
| C4 | C3 | C2 | H9 | 179.1° | 180.0° |
| C4 | C6 | N | O | 178.0° | 180.0° |
| C4 | C6 | N | C7 | 179.3° | 180.0° |
| C6 | C4 | C5 | H1 | 3.9° | 0.1° |
| C4 | C6 | N | H7 | 0.7° | 0.0° |
| C6 | C4 | C3 | H8 | 2.3° | 0.0° |
| C6 | N | C7 | H7 | 180.0° | 179.9° |
| C6 | N | C7 | H2 | 45.1° | 60.0° |
| C6 | N | C7 | H3 | 76.9° | 60.1° |
| C7 | N | C6 | O | 2.7° | 0.0° |
| N | C7 | H2 | H3 | 122.8° | 120.1° |
| N | C7 | C8 | H4 | 67.0° | 60.0° |
| N | C7 | C8 | H5 | 50.7° | 60.0° |
| C11 | S | C10 | H6 | 121.3° | 118.4° |
| C11 | S | C10 | H11 | 118.3° | 118.6° |
| O | C6 | N | H7 | 177.3° | 180.0° |
| H2 | C7 | C8 | H4 | 174.0° | 180.0° |
| H2 | C7 | C8 | H5 | 68.4° | 60.0° |
| H2 | C7 | N | H7 | 134.9° | 120.0° |
| H3 | C7 | C8 | H4 | 52.0° | 60.0° |
| H3 | C7 | C8 | H5 | 169.7° | 180.0° |
| H3 | C7 | N | H7 | 103.1° | 120.0° |
| H8 | C3 | C2 | H9 | 0.9° | 0.1° |
| H9 | C2 | C1 | H10 | 0.5° | 0.0° |
