QTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.64Å | |
| S | O1 | doub | 1.42Å | 1.41Å | |
| S | N | sing | 1.66Å | 1.64Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | 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) |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C8 | C9 | C4 | 118.5° | 120.0° |
| C9 | C8 | H4 | 119.7° | 120.0° |
| C8 | C9 | H11 | 120.8° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.1° |
| C8 | C7 | H3 | 119.9° | 119.9° |
| C7 | C8 | H4 | 119.7° | 120.0° |
| C9 | C4 | O2 | 117.3° | 120.1° |
| C9 | C4 | C5 | 122.1° | 119.9° |
| C4 | C9 | H11 | 120.8° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.1° |
| C7 | C6 | H2 | 119.9° | 120.0° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| O2 | C4 | C5 | 120.6° | 120.0° |
| C4 | O2 | C3 | 117.1° | 118.0° |
| C4 | C5 | C6 | 118.5° | 119.9° |
| C4 | C5 | H1 | 120.7° | 120.0° |
| C6 | C5 | H1 | 120.8° | 120.0° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| O2 | C3 | C10 | 115.2° | 120.0° |
| O2 | C3 | C2 | 123.3° | 120.1° |
| C10 | C3 | C2 | 121.4° | 119.9° |
| C3 | C10 | C11 | 118.6° | 119.9° |
| C3 | C10 | H5 | 120.7° | 120.1° |
| C3 | C2 | C1 | 118.2° | 120.0° |
| C3 | C2 | H10 | 120.9° | 120.0° |
| C10 | C11 | C | 120.9° | 120.1° |
| C11 | C10 | H5 | 120.7° | 120.0° |
| C10 | C11 | H9 | 119.6° | 119.9° |
| C2 | C1 | C | 121.9° | 120.0° |
| C2 | C1 | H8 | 119.1° | 120.0° |
| C1 | C2 | H10 | 120.9° | 120.0° |
| C11 | C | C1 | 118.9° | 120.1° |
| C11 | C | S | 120.3° | 119.9° |
| C | C11 | H9 | 119.5° | 120.0° |
| C1 | C | S | 120.8° | 119.9° |
| C | C1 | H8 | 119.0° | 120.0° |
| C | S | O1 | 108.8° | 106.4° |
| C | S | N | 102.1° | 107.2° |
| C | S | O | 108.4° | 106.4° |
| O1 | S | N | 107.8° | 106.4° |
| O1 | S | O | 121.2° | 123.2° |
| N | S | O | 106.9° | 106.4° |
| S | N | H6 | 109.5° | 120.0° |
| S | N | H7 | 109.5° | 120.0° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H4 | 180.0° | 179.4° |
| C8 | C9 | C4 | H11 | 180.0° | 179.4° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C8 | C9 | C4 | O2 | 179.4° | 179.7° |
| C8 | C9 | C4 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | H3 | 179.4° | 179.7° |
| C7 | C8 | C9 | C4 | 0.6° | 0.6° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H11 | 179.4° | 180.0° |
| C9 | C4 | O2 | C5 | 179.4° | 179.8° |
| C9 | C4 | C5 | C6 | 0.4° | 0.2° |
| C9 | C4 | O2 | C3 | 159.5° | 112.8° |
| C9 | C4 | C5 | H1 | 179.6° | 179.7° |
| C4 | C9 | C8 | H4 | 179.4° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | C7 | C8 | H4 | 179.4° | 179.7° |
| O2 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | O2 | C3 | C10 | 116.7° | 6.1° |
| C4 | O2 | C3 | C2 | 64.0° | 173.9° |
| O2 | C4 | C5 | H1 | 0.2° | 0.1° |
| O2 | C4 | C9 | H11 | 0.7° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C4 | O2 | C3 | 21.0° | 67.4° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C9 | H11 | 179.9° | 180.0° |
| C5 | C6 | C7 | H3 | 179.8° | 179.9° |
| O2 | C3 | C10 | C2 | 179.3° | 180.0° |
| O2 | C3 | C10 | C11 | 179.2° | 180.0° |
| O2 | C3 | C2 | C1 | 179.2° | 179.5° |
| O2 | C3 | C10 | H5 | 0.8° | 0.2° |
| O2 | C3 | C2 | H10 | 0.8° | 0.3° |
| C3 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C10 | C11 | C | 0.1° | 0.3° |
| C3 | C10 | C11 | H9 | 179.9° | 179.8° |
| C10 | C3 | C2 | H10 | 180.0° | 179.7° |
| C2 | C3 | C10 | C11 | 0.1° | 0.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.2° |
| C3 | C2 | C1 | C | 0.2° | 0.7° |
| C2 | C3 | C10 | H5 | 179.9° | 179.8° |
| C3 | C2 | C1 | H8 | 179.8° | 179.7° |
| C10 | C11 | C | H9 | 180.0° | 179.9° |
| C10 | C11 | C | C1 | 0.4° | 0.0° |
| C10 | C11 | C | S | 177.9° | 180.0° |
| C2 | C1 | C | C11 | 0.4° | 0.5° |
| C2 | C1 | C | H8 | 180.0° | 179.5° |
| C2 | C1 | C | S | 177.8° | 179.5° |
| C11 | C | C1 | S | 178.2° | 180.0° |
| C11 | C | S | O1 | 18.1° | 23.5° |
| C11 | C | S | N | 95.6° | 90.0° |
| C11 | C | S | O | 151.8° | 156.5° |
| C | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C | C1 | H8 | 179.6° | 180.0° |
| C1 | C | S | O1 | 163.7° | 156.5° |
| C1 | C | S | N | 82.6° | 90.0° |
| C1 | C | S | O | 30.0° | 23.5° |
| C1 | C | C11 | H9 | 179.6° | 180.0° |
| C | C1 | C2 | H10 | 179.8° | 180.0° |
| C | S | O1 | N | 109.9° | 114.1° |
| C | S | O1 | O | 126.6° | 123.0° |
| C | S | N | O | 113.7° | 113.5° |
| C | S | N | H6 | 180.0° | 150.0° |
| C | S | N | H7 | 60.0° | 30.0° |
| S | C | C1 | H8 | 2.2° | 0.0° |
| S | C | C11 | H9 | 2.2° | 0.1° |
| O1 | S | N | O | 131.8° | 133.0° |
| O1 | S | N | H6 | 65.5° | 36.5° |
| O1 | S | N | H7 | 174.5° | 143.5° |
| S | N | H6 | H7 | 120.0° | 180.0° |
| O | S | N | H6 | 66.3° | 96.5° |
| O | S | N | H7 | 53.7° | 83.5° |
| H1 | C5 | C6 | H2 | 0.3° | 0.1° |
| H2 | C6 | C7 | H3 | 0.2° | 0.0° |
| H3 | C7 | C8 | H4 | 0.6° | 0.3° |
| H4 | C8 | C9 | H11 | 0.6° | 0.6° |
| H5 | C10 | C11 | H9 | 0.2° | 0.0° |
| H8 | C1 | C2 | H10 | 0.2° | 0.5° |
