T5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N | sing | 1.47Å | 1.45Å | |
| C11 | S | sing | 1.81Å | 1.81Å | |
| N | C9 | sing | 1.35Å | 1.34Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C8 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| O | C2 | sing | 1.36Å | 1.38Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C6 | sing | 1.74Å | 1.79Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.78Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| S | H15 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N | 112.8° | 109.4° |
| C10 | C11 | S | 110.3° | 109.4° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C11 | C10 | H8 | 108.6° | 109.5° |
| C10 | C11 | H9 | 109.2° | 109.5° |
| C10 | C11 | H10 | 109.2° | 109.4° |
| C10 | N | C9 | 121.5° | 120.0° |
| C10 | N | H6 | 119.3° | 120.0° |
| N | C10 | H7 | 108.6° | 109.5° |
| N | C10 | H8 | 108.6° | 109.5° |
| S | C11 | H9 | 109.3° | 109.5° |
| S | C11 | H10 | 109.3° | 109.5° |
| C11 | S | H15 | 102.0° | 103.0° |
| N | C9 | O1 | 123.5° | 120.0° |
| N | C9 | C1 | 116.7° | 120.0° |
| C9 | N | H6 | 119.3° | 120.0° |
| O1 | C9 | C1 | 119.8° | 120.0° |
| C9 | C1 | C8 | 107.9° | 109.5° |
| C9 | C1 | O | 111.5° | 109.5° |
| C9 | C1 | C | 109.9° | 109.5° |
| C8 | C1 | O | 107.1° | 109.5° |
| C8 | C1 | C | 109.5° | 109.5° |
| C1 | C8 | H12 | 109.5° | 109.4° |
| C1 | C8 | H13 | 109.4° | 109.4° |
| C1 | C8 | H14 | 109.5° | 109.4° |
| O | C1 | C | 110.7° | 109.5° |
| C1 | O | C2 | 126.3° | 117.0° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| O | C2 | C7 | 123.4° | 120.0° |
| O | C2 | C3 | 118.2° | 120.0° |
| C2 | C7 | C6 | 121.6° | 119.9° |
| C7 | C2 | C3 | 118.4° | 119.9° |
| C2 | C7 | H11 | 119.2° | 120.1° |
| C7 | C6 | CL1 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H11 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.4° | 119.9° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| CL1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C5 | C4 | 118.6° | 120.1° |
| C6 | C5 | H1 | 120.7° | 119.9° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C3 | C4 | CL | 120.0° | 120.0° |
| C4 | C3 | H2 | 120.3° | 120.0° |
| C5 | C4 | CL | 118.1° | 120.0° |
| C4 | C5 | H1 | 120.7° | 119.9° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N | H7 | 120.5° | 120.0° |
| C11 | C10 | N | H8 | 120.5° | 120.0° |
| C10 | C11 | S | H9 | 120.1° | 120.0° |
| C10 | C11 | S | H10 | 120.1° | 120.0° |
| C11 | C10 | N | C9 | 72.9° | 180.0° |
| C11 | C10 | N | H6 | 107.1° | 0.1° |
| C11 | C10 | H7 | H8 | 118.5° | 120.0° |
| C10 | C11 | H9 | H10 | 119.6° | 120.0° |
| C10 | C11 | S | H15 | 180.0° | 180.0° |
| N | C10 | C11 | S | 84.1° | 180.0° |
| C10 | N | C9 | H6 | 180.0° | 179.9° |
| C10 | N | C9 | O1 | 7.3° | 0.0° |
| C10 | N | C9 | C1 | 171.0° | 180.0° |
| N | C10 | H7 | H8 | 118.5° | 120.0° |
| N | C10 | C11 | H9 | 36.1° | 60.0° |
| N | C10 | C11 | H10 | 155.8° | 60.0° |
| S | C11 | C10 | H7 | 36.5° | 60.0° |
| S | C11 | C10 | H8 | 155.4° | 60.0° |
| S | C11 | H9 | H10 | 119.6° | 120.0° |
| N | C9 | O1 | C1 | 178.2° | 180.0° |
| N | C9 | C1 | C8 | 80.9° | 60.0° |
| N | C9 | C1 | O | 36.5° | 180.0° |
| N | C9 | C1 | C | 159.7° | 60.0° |
| C9 | N | C10 | H7 | 166.6° | 60.0° |
| C9 | N | C10 | H8 | 47.6° | 60.0° |
| O1 | C9 | C1 | C8 | 100.8° | 120.0° |
| O1 | C9 | C1 | O | 141.9° | 0.0° |
| O1 | C9 | C1 | C | 18.6° | 120.0° |
| O1 | C9 | N | H6 | 172.7° | 179.9° |
| C9 | C1 | C8 | O | 120.2° | 120.0° |
| C9 | C1 | C8 | C | 119.7° | 120.0° |
| C9 | C1 | O | C | 122.8° | 120.0° |
| C9 | C1 | O | C2 | 57.2° | 60.0° |
| C9 | C1 | C | H3 | 180.0° | 55.3° |
| C9 | C1 | C | H4 | 60.0° | 64.7° |
| C9 | C1 | C | H5 | 60.0° | 175.2° |
| C1 | C9 | N | H6 | 9.0° | 0.0° |
| C9 | C1 | C8 | H12 | 180.0° | 171.5° |
| C9 | C1 | C8 | H13 | 60.0° | 51.6° |
| C9 | C1 | C8 | H14 | 60.0° | 68.4° |
| C8 | C1 | O | C | 119.3° | 120.0° |
| C8 | C1 | O | C2 | 175.1° | 60.0° |
| C8 | C1 | C | H3 | 61.6° | 175.3° |
| C8 | C1 | C | H4 | 58.4° | 55.3° |
| C8 | C1 | C | H5 | 178.4° | 64.8° |
| C1 | C8 | H12 | H13 | 120.0° | 119.9° |
| C1 | C8 | H12 | H14 | 120.0° | 120.0° |
| C1 | C8 | H13 | H14 | 120.0° | 120.0° |
| C1 | O | C2 | C7 | 13.5° | 4.9° |
| C1 | O | C2 | C3 | 166.7° | 175.0° |
| O | C1 | C | H3 | 56.3° | 64.7° |
| O | C1 | C | H4 | 176.3° | 175.3° |
| O | C1 | C | H5 | 63.7° | 55.2° |
| O | C1 | C8 | H12 | 59.8° | 68.5° |
| O | C1 | C8 | H13 | 60.2° | 171.6° |
| O | C1 | C8 | H14 | 179.8° | 51.5° |
| C | C1 | O | C2 | 65.6° | 180.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H5 | 120.0° | 119.9° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C | C1 | C8 | H12 | 60.3° | 51.5° |
| C | C1 | C8 | H13 | 179.7° | 68.4° |
| C | C1 | C8 | H14 | 59.7° | 171.6° |
| O | C2 | C7 | C3 | 179.7° | 179.9° |
| O | C2 | C7 | C6 | 179.2° | 179.7° |
| O | C2 | C3 | C4 | 179.4° | 180.0° |
| O | C2 | C3 | H2 | 0.6° | 0.0° |
| O | C2 | C7 | H11 | 0.7° | 0.1° |
| C2 | C7 | C6 | H11 | 180.0° | 179.8° |
| C2 | C7 | C6 | CL1 | 179.4° | 179.8° |
| C2 | C7 | C6 | C5 | 0.5° | 0.2° |
| C7 | C2 | C3 | C4 | 0.4° | 0.1° |
| C7 | C2 | C3 | H2 | 179.6° | 180.0° |
| C6 | C7 | C2 | C3 | 0.5° | 0.2° |
| C7 | C6 | CL1 | C5 | 179.9° | 179.9° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H1 | 179.6° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | CL | 179.8° | 180.0° |
| C3 | C2 | C7 | H11 | 179.5° | 180.0° |
| CL1 | C6 | C5 | C4 | 179.5° | 180.0° |
| CL1 | C6 | C5 | H1 | 0.5° | 0.1° |
| CL1 | C6 | C7 | H11 | 0.6° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | CL | 179.8° | 180.0° |
| C5 | C6 | C7 | H11 | 179.5° | 180.0° |
| C3 | C4 | C5 | CL | 180.0° | 179.8° |
| C3 | C4 | C5 | H1 | 179.8° | 179.7° |
| C5 | C4 | C3 | H2 | 179.7° | 179.8° |
| CL | C4 | C5 | H1 | 0.2° | 0.1° |
| CL | C4 | C3 | H2 | 0.2° | 0.0° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H6 | N | C10 | H7 | 13.4° | 120.0° |
| H6 | N | C10 | H8 | 132.4° | 119.9° |
| H7 | C10 | C11 | H9 | 156.6° | 180.0° |
| H7 | C10 | C11 | H10 | 83.7° | 60.0° |
| H8 | C10 | C11 | H9 | 84.4° | 60.0° |
| H8 | C10 | C11 | H10 | 35.3° | 180.0° |
| H9 | C11 | S | H15 | 59.9° | 60.0° |
| H10 | C11 | S | H15 | 59.9° | 60.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
