MJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C8 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.77Å | |
| N3 | S2 | sing | 1.66Å | 1.61Å | |
| O1 | S2 | doub | 1.42Å | 1.45Å | |
| S2 | O12 | doub | 1.42Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C8 | 121.6° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | H9 | 109.5° | 109.4° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C8 | C9 | 123.9° | 120.0° |
| C8 | C6 | C5 | 118.9° | 120.0° |
| C6 | C8 | H8 | 118.0° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | C11 | 117.5° | 120.0° |
| C9 | C8 | H8 | 118.1° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C6 | C5 | H1 | 119.6° | 120.0° |
| C10 | C9 | C11 | 121.7° | 120.0° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.4° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C11 | C4 | 120.3° | 120.0° |
| C9 | C11 | H4 | 119.9° | 120.0° |
| C5 | C4 | C11 | 118.6° | 120.1° |
| C5 | C4 | S2 | 121.2° | 120.0° |
| C4 | C5 | H1 | 119.6° | 120.1° |
| C11 | C4 | S2 | 120.2° | 120.0° |
| C4 | C11 | H4 | 119.8° | 120.1° |
| C4 | S2 | N3 | 108.5° | 107.2° |
| C4 | S2 | O1 | 105.0° | 106.4° |
| C4 | S2 | O12 | 105.2° | 106.4° |
| N3 | S2 | O1 | 110.4° | 106.4° |
| N3 | S2 | O12 | 109.9° | 106.4° |
| S2 | N3 | H2 | 109.5° | 120.0° |
| S2 | N3 | H3 | 109.5° | 120.0° |
| O1 | S2 | O12 | 117.3° | 123.2° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C8 | C5 | 179.5° | 179.7° |
| C7 | C6 | C8 | C9 | 179.0° | 179.6° |
| C7 | C6 | C5 | C4 | 178.3° | 179.7° |
| C7 | C6 | C5 | H1 | 1.6° | 0.3° |
| C7 | C6 | C8 | H8 | 0.9° | 0.3° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.1° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C10 | 179.8° | 180.0° |
| C6 | C8 | C9 | C11 | 0.3° | 0.0° |
| C8 | C6 | C5 | C4 | 1.1° | 0.0° |
| C8 | C6 | C5 | H1 | 178.9° | 180.0° |
| C8 | C6 | C7 | H9 | 90.3° | 90.3° |
| C8 | C6 | C7 | H10 | 149.7° | 29.7° |
| C8 | C6 | C7 | H11 | 29.7° | 149.8° |
| C9 | C8 | C6 | C5 | 0.4° | 0.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C11 | C4 | 0.9° | 0.0° |
| C8 | C9 | C11 | H4 | 179.1° | 180.0° |
| C8 | C9 | C10 | H5 | 90.3° | 90.0° |
| C8 | C9 | C10 | H6 | 149.7° | 30.0° |
| C8 | C9 | C10 | H7 | 29.7° | 149.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C11 | 1.7° | 0.1° |
| C6 | C5 | C4 | S2 | 177.3° | 180.0° |
| C5 | C6 | C8 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H9 | 90.3° | 90.0° |
| C5 | C6 | C7 | H10 | 29.8° | 150.0° |
| C5 | C6 | C7 | H11 | 149.7° | 29.9° |
| C10 | C9 | C11 | C4 | 179.7° | 180.0° |
| C10 | C9 | C11 | H4 | 0.3° | 0.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C9 | C8 | H8 | 0.3° | 0.1° |
| C9 | C11 | C4 | C5 | 1.6° | 0.1° |
| C9 | C11 | C4 | H4 | 180.0° | 180.0° |
| C9 | C11 | C4 | S2 | 177.4° | 180.0° |
| C11 | C9 | C10 | H5 | 90.3° | 90.0° |
| C11 | C9 | C10 | H6 | 29.7° | 150.0° |
| C11 | C9 | C10 | H7 | 149.7° | 30.0° |
| C11 | C9 | C8 | H8 | 179.7° | 180.0° |
| C5 | C4 | C11 | S2 | 179.0° | 180.0° |
| C5 | C4 | S2 | N3 | 124.3° | 90.0° |
| C5 | C4 | S2 | O1 | 6.3° | 23.5° |
| C5 | C4 | S2 | O12 | 118.1° | 156.5° |
| C5 | C4 | C11 | H4 | 178.4° | 180.0° |
| C11 | C4 | S2 | N3 | 56.7° | 89.9° |
| C11 | C4 | S2 | O1 | 174.8° | 156.5° |
| C11 | C4 | S2 | O12 | 60.8° | 23.6° |
| C11 | C4 | C5 | H1 | 178.3° | 179.9° |
| C4 | S2 | N3 | O1 | 114.5° | 113.5° |
| C4 | S2 | N3 | O12 | 114.5° | 113.5° |
| C4 | S2 | O1 | O12 | 116.4° | 122.9° |
| S2 | C4 | C5 | H1 | 2.7° | 0.0° |
| C4 | S2 | N3 | H2 | 180.0° | 0.0° |
| C4 | S2 | N3 | H3 | 60.0° | 180.0° |
| S2 | C4 | C11 | H4 | 2.6° | 0.0° |
| N3 | S2 | O1 | O12 | 126.9° | 123.0° |
| S2 | N3 | H2 | H3 | 120.0° | 180.0° |
| O1 | S2 | N3 | H2 | 65.5° | 113.5° |
| O1 | S2 | N3 | H3 | 54.5° | 66.5° |
| O12 | S2 | N3 | H2 | 65.4° | 113.6° |
| O12 | S2 | N3 | H3 | 174.6° | 66.5° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
