QTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.41Å | |
| C6 | S1 | sing | 1.76Å | 1.63Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.69Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C | S | sing | 1.76Å | 1.68Å | |
| S | N | sing | 1.66Å | 1.64Å | |
| S | O | doub | 1.42Å | 1.40Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C10 | C11 | C6 | 121.4° | 120.0° |
| C11 | C10 | H4 | 120.3° | 120.0° |
| C10 | C11 | H8 | 119.3° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C9 | C10 | H4 | 120.3° | 120.0° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| C11 | C6 | S1 | 118.9° | 120.0° |
| C11 | C6 | C7 | 118.4° | 120.0° |
| C6 | C11 | H8 | 119.3° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H3 | 120.1° | 120.0° |
| C8 | C9 | H11 | 120.0° | 120.0° |
| O2 | S1 | C6 | 107.9° | 106.4° |
| O2 | S1 | C4 | 108.5° | 106.4° |
| O2 | S1 | O3 | 118.0° | 123.1° |
| S1 | C6 | C7 | 122.7° | 120.0° |
| C6 | S1 | C4 | 100.6° | 107.2° |
| C6 | S1 | O3 | 111.0° | 106.4° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | H2 | 119.6° | 120.0° |
| C8 | C7 | H2 | 119.5° | 120.0° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C4 | S1 | O3 | 109.4° | 106.4° |
| S1 | C4 | C3 | 121.9° | 120.0° |
| S1 | C4 | C5 | 121.2° | 120.0° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C3 | C4 | C5 | 116.8° | 120.0° |
| C4 | C3 | H10 | 119.3° | 120.0° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H9 | 120.2° | 120.0° |
| C2 | C3 | H10 | 119.3° | 120.0° |
| C4 | C5 | C | 123.5° | 120.0° |
| C4 | C5 | H1 | 118.3° | 120.1° |
| C2 | C1 | C | 120.3° | 120.0° |
| C2 | C1 | H7 | 119.9° | 120.0° |
| C1 | C2 | H9 | 120.2° | 120.0° |
| C5 | C | C1 | 118.3° | 120.0° |
| C5 | C | S | 120.6° | 120.0° |
| C | C5 | H1 | 118.2° | 119.9° |
| C1 | C | S | 121.1° | 120.0° |
| C | C1 | H7 | 119.9° | 120.0° |
| C | S | N | 104.7° | 107.2° |
| C | S | O | 105.6° | 106.4° |
| C | S | O1 | 109.3° | 106.4° |
| N | S | O | 109.4° | 106.4° |
| N | S | O1 | 106.1° | 106.4° |
| S | N | H5 | 109.5° | 120.0° |
| S | N | H6 | 109.5° | 120.0° |
| O | S | O1 | 120.6° | 123.2° |
| H5 | N | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C6 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C11 | C6 | S1 | 177.5° | 180.0° |
| C10 | C11 | C6 | C7 | 0.7° | 0.3° |
| C11 | C10 | C9 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | C6 | 0.3° | 0.1° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.3° | 0.3° |
| C10 | C9 | C8 | H3 | 179.7° | 179.7° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| C11 | C6 | S1 | O2 | 23.2° | 156.2° |
| C11 | C6 | S1 | C7 | 178.1° | 179.7° |
| C11 | C6 | C7 | C8 | 0.5° | 0.3° |
| C11 | C6 | S1 | C4 | 90.3° | 90.3° |
| C11 | C6 | S1 | O3 | 154.0° | 23.3° |
| C11 | C6 | C7 | H2 | 179.5° | 179.7° |
| C6 | C11 | C10 | H4 | 179.7° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.8° |
| O2 | S1 | C6 | C4 | 113.5° | 113.6° |
| O2 | S1 | C6 | O3 | 130.7° | 132.9° |
| O2 | S1 | C6 | C7 | 154.9° | 23.5° |
| O2 | S1 | C4 | O3 | 130.0° | 132.9° |
| O2 | S1 | C4 | C3 | 23.9° | 23.3° |
| O2 | S1 | C4 | C5 | 152.6° | 156.5° |
| S1 | C6 | C7 | C8 | 177.6° | 180.0° |
| C6 | S1 | C4 | O3 | 116.9° | 113.5° |
| C6 | S1 | C4 | C3 | 89.2° | 90.3° |
| C6 | S1 | C4 | C5 | 94.2° | 90.0° |
| S1 | C6 | C7 | H2 | 2.4° | 0.0° |
| S1 | C6 | C11 | H8 | 2.5° | 0.1° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C7 | C6 | S1 | C4 | 91.6° | 90.0° |
| C7 | C6 | S1 | O3 | 24.1° | 156.4° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C11 | H8 | 179.3° | 179.6° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| S1 | C4 | C3 | C5 | 176.7° | 179.8° |
| S1 | C4 | C3 | C2 | 175.5° | 179.7° |
| S1 | C4 | C5 | C | 175.2° | 179.8° |
| S1 | C4 | C5 | H1 | 4.8° | 0.3° |
| S1 | C4 | C3 | H10 | 4.5° | 0.2° |
| O3 | S1 | C4 | C3 | 153.9° | 156.2° |
| O3 | S1 | C4 | C5 | 22.6° | 23.6° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | C | 1.5° | 0.0° |
| C3 | C4 | C5 | H1 | 178.5° | 180.0° |
| C4 | C3 | C2 | H9 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.3° | 0.0° |
| C3 | C2 | C1 | H7 | 179.7° | 180.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.8° | 0.0° |
| C4 | C5 | C | S | 177.6° | 180.0° |
| C5 | C4 | C3 | H10 | 178.8° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.1° |
| C2 | C1 | C | H7 | 180.0° | 179.9° |
| C2 | C1 | C | S | 178.6° | 180.0° |
| C1 | C2 | C3 | H10 | 179.6° | 180.0° |
| C5 | C | C1 | S | 178.4° | 180.0° |
| C5 | C | S | N | 113.9° | 90.0° |
| C5 | C | S | O | 1.5° | 23.6° |
| C5 | C | S | O1 | 132.7° | 156.5° |
| C5 | C | C1 | H7 | 179.9° | 180.0° |
| C1 | C | S | N | 67.7° | 90.0° |
| C1 | C | S | O | 176.9° | 156.5° |
| C1 | C | S | O1 | 45.7° | 23.6° |
| C1 | C | C5 | H1 | 179.2° | 180.0° |
| C | C1 | C2 | H9 | 179.7° | 180.0° |
| C | S | N | O | 112.8° | 113.5° |
| C | S | N | O1 | 115.6° | 113.5° |
| C | S | O | O1 | 124.4° | 122.9° |
| S | C | C5 | H1 | 2.4° | 0.0° |
| C | S | N | H5 | 180.0° | 0.0° |
| C | S | N | H6 | 60.0° | 180.0° |
| S | C | C1 | H7 | 1.4° | 0.1° |
| N | S | O | O1 | 123.4° | 123.0° |
| S | N | H5 | H6 | 120.0° | 180.0° |
| O | S | N | H5 | 67.3° | 113.5° |
| O | S | N | H6 | 172.7° | 66.5° |
| O1 | S | N | H5 | 64.4° | 113.5° |
| O1 | S | N | H6 | 55.6° | 66.5° |
| H2 | C7 | C8 | H3 | 0.0° | 0.0° |
| H3 | C8 | C9 | H11 | 0.4° | 0.0° |
| H4 | C10 | C11 | H8 | 0.4° | 0.2° |
| H4 | C10 | C9 | H11 | 0.2° | 0.1° |
| H7 | C1 | C2 | H9 | 0.3° | 0.0° |
| H9 | C2 | C3 | H10 | 0.3° | 0.0° |
