T6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C3 | N | sing | 1.46Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C4 | S | sing | 1.81Å | 1.81Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C6 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.80Å | |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.34Å | 1.40Å | |
| O3 | N1 | doub | 1.22Å | 1.39Å | |
| N1 | O2 | sing | 1.22Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| S | H15 | sing | 1.35Å | 1.30Å | |
| H16 | O2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | N | 123.1° | 120.0° |
| O | C2 | C1 | 120.6° | 120.0° |
| N | C3 | C4 | 112.6° | 109.5° |
| C3 | N | C2 | 122.5° | 120.0° |
| N | C3 | H6 | 108.7° | 109.5° |
| N | C3 | H7 | 108.7° | 109.5° |
| C3 | N | H9 | 118.7° | 120.0° |
| C3 | C4 | S | 109.9° | 109.4° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C3 | C4 | H2 | 109.3° | 109.4° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C4 | C3 | H7 | 108.7° | 109.5° |
| C5 | C1 | C2 | 107.2° | 109.5° |
| C5 | C1 | C | 108.7° | 109.4° |
| C5 | C1 | O1 | 107.7° | 109.5° |
| C1 | C5 | H3 | 109.5° | 109.5° |
| C1 | C5 | H4 | 109.5° | 109.5° |
| C1 | C5 | H5 | 109.5° | 109.5° |
| N | C2 | C1 | 116.3° | 120.0° |
| C2 | N | H9 | 118.8° | 120.0° |
| C2 | C1 | C | 110.3° | 109.5° |
| C2 | C1 | O1 | 110.9° | 109.5° |
| C | C1 | O1 | 111.9° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| S | C4 | H1 | 109.4° | 109.5° |
| S | C4 | H2 | 109.4° | 109.5° |
| C4 | S | H15 | 102.0° | 103.0° |
| C1 | O1 | C6 | 127.8° | 117.0° |
| O1 | C6 | C7 | 123.5° | 119.8° |
| O1 | C6 | C11 | 117.5° | 119.9° |
| C6 | C7 | C8 | 120.9° | 120.2° |
| C7 | C6 | C11 | 119.0° | 120.4° |
| C6 | C7 | H13 | 119.6° | 119.9° |
| C7 | C8 | C9 | 119.3° | 119.9° |
| C8 | C7 | H13 | 119.5° | 119.9° |
| C7 | C8 | H14 | 120.4° | 120.1° |
| C6 | C11 | CL | 120.4° | 119.9° |
| C6 | C11 | C10 | 120.5° | 120.2° |
| C8 | C9 | C10 | 120.2° | 119.6° |
| C8 | C9 | N1 | 121.0° | 120.2° |
| C9 | C8 | H14 | 120.3° | 120.1° |
| CL | C11 | C10 | 119.1° | 119.9° |
| C11 | C10 | C9 | 120.1° | 119.8° |
| C11 | C10 | H8 | 119.9° | 120.1° |
| C10 | C9 | N1 | 118.9° | 120.2° |
| C9 | C10 | H8 | 119.9° | 120.1° |
| C9 | N1 | O3 | 120.9° | 120.0° |
| C9 | N1 | O2 | 118.9° | 120.0° |
| O3 | N1 | O2 | 120.1° | 120.0° |
| N1 | O2 | H16 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | N | C3 | 5.2° | 0.0° |
| O | C2 | C1 | C5 | 98.9° | 120.0° |
| O | C2 | N | C1 | 179.5° | 180.0° |
| O | C2 | C1 | C | 19.3° | 120.0° |
| O | C2 | C1 | O1 | 143.8° | 0.0° |
| O | C2 | N | H9 | 174.8° | 180.0° |
| N | C3 | C4 | H6 | 120.5° | 120.0° |
| N | C3 | C4 | H7 | 120.5° | 120.0° |
| C3 | N | C2 | H9 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 174.3° | 180.0° |
| N | C3 | C4 | S | 86.3° | 180.0° |
| N | C3 | C4 | H1 | 33.8° | 60.0° |
| N | C3 | C4 | H2 | 153.6° | 60.0° |
| N | C3 | H6 | H7 | 118.6° | 120.0° |
| C4 | C3 | N | C2 | 132.0° | 180.0° |
| C3 | C4 | S | H1 | 120.1° | 120.0° |
| C3 | C4 | S | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H2 | 119.8° | 120.0° |
| C4 | C3 | H6 | H7 | 118.6° | 120.0° |
| C4 | C3 | N | H9 | 48.0° | 0.0° |
| C3 | C4 | S | H15 | 180.0° | 180.0° |
| C5 | C1 | C2 | N | 80.7° | 60.0° |
| C5 | C1 | C2 | C | 118.2° | 120.0° |
| C5 | C1 | C2 | O1 | 117.3° | 120.0° |
| C5 | C1 | C | O1 | 118.8° | 120.0° |
| C5 | C1 | O1 | C6 | 173.0° | 177.7° |
| C1 | C5 | H3 | H4 | 120.0° | 120.0° |
| C1 | C5 | H3 | H5 | 120.0° | 120.0° |
| C1 | C5 | H4 | H5 | 120.0° | 120.0° |
| C5 | C1 | C | H10 | 180.0° | 50.8° |
| C5 | C1 | C | H11 | 60.0° | 170.8° |
| C5 | C1 | C | H12 | 60.0° | 69.2° |
| N | C2 | C1 | C | 161.1° | 60.0° |
| N | C2 | C1 | O1 | 36.6° | 180.0° |
| C2 | N | C3 | H6 | 107.6° | 60.0° |
| C2 | N | C3 | H7 | 11.5° | 60.0° |
| C2 | C1 | C | O1 | 123.9° | 120.0° |
| C2 | C1 | O1 | C6 | 56.0° | 62.3° |
| C2 | C1 | C5 | H3 | 180.0° | 175.0° |
| C2 | C1 | C5 | H4 | 60.0° | 65.0° |
| C2 | C1 | C5 | H5 | 60.0° | 55.0° |
| C1 | C2 | N | H9 | 5.7° | 0.0° |
| C2 | C1 | C | H10 | 62.7° | 170.8° |
| C2 | C1 | C | H11 | 57.3° | 69.2° |
| C2 | C1 | C | H12 | 177.3° | 50.8° |
| C | C1 | O1 | C6 | 67.6° | 57.7° |
| C | C1 | C5 | H3 | 60.7° | 65.0° |
| C | C1 | C5 | H4 | 59.2° | 55.0° |
| C | C1 | C5 | H5 | 179.2° | 175.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| S | C4 | H1 | H2 | 119.8° | 120.1° |
| S | C4 | C3 | H6 | 153.2° | 60.0° |
| S | C4 | C3 | H7 | 34.2° | 60.0° |
| C1 | O1 | C6 | C7 | 6.5° | 5.9° |
| C1 | O1 | C6 | C11 | 174.0° | 174.0° |
| O1 | C1 | C5 | H3 | 60.6° | 55.0° |
| O1 | C1 | C5 | H4 | 179.4° | 175.0° |
| O1 | C1 | C5 | H5 | 59.4° | 65.0° |
| O1 | C1 | C | H10 | 61.2° | 69.2° |
| O1 | C1 | C | H11 | 178.8° | 50.8° |
| O1 | C1 | C | H12 | 58.8° | 170.8° |
| O1 | C6 | C7 | C11 | 179.5° | 179.9° |
| O1 | C6 | C7 | C8 | 179.7° | 180.0° |
| O1 | C6 | C11 | CL | 0.4° | 0.0° |
| O1 | C6 | C11 | C10 | 179.7° | 179.8° |
| O1 | C6 | C7 | H13 | 0.3° | 0.1° |
| C6 | C7 | C8 | H13 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.4° |
| C7 | C6 | C11 | CL | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.2° |
| C6 | C7 | C8 | H14 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.1° |
| C7 | C8 | C9 | H14 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.2° | 0.4° |
| C7 | C8 | C9 | N1 | 180.0° | 180.0° |
| C6 | C11 | CL | C10 | 179.9° | 179.8° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C6 | C11 | C10 | H8 | 179.9° | 179.7° |
| C11 | C6 | C7 | H13 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | N1 | 179.8° | 179.6° |
| C8 | C9 | N1 | O3 | 17.3° | 0.1° |
| C8 | C9 | N1 | O2 | 162.3° | 180.0° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| C9 | C8 | C7 | H13 | 179.8° | 179.7° |
| CL | C11 | C10 | C9 | 179.9° | 180.0° |
| CL | C11 | C10 | H8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | N1 | 179.9° | 179.7° |
| C10 | C9 | N1 | O3 | 162.4° | 179.7° |
| C10 | C9 | N1 | O2 | 17.9° | 0.4° |
| C10 | C9 | C8 | H14 | 179.8° | 180.0° |
| C9 | N1 | O3 | O2 | 179.6° | 179.9° |
| N1 | C9 | C10 | H8 | 0.1° | 0.4° |
| N1 | C9 | C8 | H14 | 0.1° | 0.4° |
| C9 | N1 | O2 | H16 | 179.6° | 180.0° |
| O3 | N1 | O2 | H16 | 0.0° | 0.1° |
| H1 | C4 | C3 | H6 | 86.7° | 60.0° |
| H1 | C4 | C3 | H7 | 154.2° | 180.0° |
| H1 | C4 | S | H15 | 59.9° | 60.0° |
| H2 | C4 | C3 | H6 | 33.2° | 180.0° |
| H2 | C4 | C3 | H7 | 85.9° | 60.0° |
| H2 | C4 | S | H15 | 60.0° | 60.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C3 | N | H9 | 72.4° | 120.0° |
| H7 | C3 | N | H9 | 168.5° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C7 | C8 | H14 | 0.2° | 0.1° |
