AJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S5 | C6B | sing | 1.76Å | 1.77Å | |
| S5 | HS5 | sing | 1.35Å | 0.95Å | |
| C6B | C7 | doub | 1.32Å | 1.34Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C7 | C8B | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8B | S9 | sing | 1.81Å | 1.85Å | |
| C8B | H8B1 | sing | 1.09Å | 1.11Å | |
| C8B | H8B2 | sing | 1.09Å | 1.11Å | |
| S9 | C10 | sing | 1.81Å | 1.84Å | |
| S9 | O13 | doub | 1.42Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.31Å | 1.31Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C12 | H122 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6B | S5 | HS5 | 119.1° | 103.0° |
| S5 | C6B | C7 | 119.0° | 120.0° |
| S5 | C6B | H6B | 133.8° | 120.0° |
| C7 | C6B | H6B | 107.1° | 120.0° |
| C6B | C7 | C8B | 120.8° | 120.0° |
| C6B | C7 | H7 | 113.8° | 120.0° |
| C8B | C7 | H7 | 125.4° | 120.0° |
| C7 | C8B | S9 | 111.0° | 109.5° |
| C7 | C8B | H8B1 | 111.6° | 109.5° |
| C7 | C8B | H8B2 | 111.6° | 109.5° |
| S9 | C8B | H8B1 | 111.6° | 109.4° |
| S9 | C8B | H8B2 | 111.6° | 109.5° |
| C8B | S9 | C10 | 109.1° | 103.0° |
| C8B | S9 | O13 | 109.9° | 109.4° |
| H8B1 | C8B | H8B2 | 98.8° | 109.5° |
| C10 | S9 | O13 | 108.8° | 109.5° |
| S9 | C10 | C11 | 110.4° | 109.5° |
| S9 | C10 | H101 | 111.9° | 109.5° |
| S9 | C10 | H102 | 111.8° | 109.5° |
| C11 | C10 | H101 | 111.9° | 109.5° |
| C11 | C10 | H102 | 111.9° | 109.5° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H11 | 125.9° | 120.0° |
| H101 | C10 | H102 | 98.5° | 109.4° |
| C12 | C11 | H11 | 113.9° | 120.0° |
| C11 | C12 | H121 | 113.8° | 120.0° |
| C11 | C12 | H122 | 120.1° | 120.0° |
| H121 | C12 | H122 | 126.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5 | C6B | C7 | H6B | 180.0° | 179.9° |
| S5 | C6B | C7 | C8B | 166.2° | 180.0° |
| S5 | C6B | C7 | H7 | 13.8° | 0.1° |
| HS5 | S5 | C6B | C7 | 180.0° | 180.0° |
| HS5 | S5 | C6B | H6B | 0.0° | 0.0° |
| C6B | C7 | C8B | H7 | 180.0° | 179.9° |
| C6B | C7 | C8B | S9 | 153.3° | 115.1° |
| C6B | C7 | C8B | H8B1 | 81.4° | 125.0° |
| C6B | C7 | C8B | H8B2 | 28.1° | 5.0° |
| H6B | C6B | C7 | C8B | 13.8° | 0.1° |
| H6B | C6B | C7 | H7 | 166.2° | 180.0° |
| C7 | C8B | S9 | H8B1 | 125.3° | 120.0° |
| C7 | C8B | S9 | H8B2 | 125.2° | 120.0° |
| C7 | C8B | H8B1 | H8B2 | 117.5° | 120.0° |
| C7 | C8B | S9 | C10 | 138.0° | 180.0° |
| C7 | C8B | S9 | O13 | 18.8° | 63.6° |
| H7 | C7 | C8B | S9 | 26.6° | 65.0° |
| H7 | C7 | C8B | H8B1 | 98.6° | 55.0° |
| H7 | C7 | C8B | H8B2 | 151.9° | 175.0° |
| S9 | C8B | H8B1 | H8B2 | 117.6° | 120.0° |
| C8B | S9 | C10 | O13 | 119.8° | 116.3° |
| C8B | S9 | C10 | C11 | 129.6° | 180.0° |
| C8B | S9 | C10 | H101 | 4.3° | 60.0° |
| C8B | S9 | C10 | H102 | 105.1° | 60.0° |
| H8B1 | C8B | S9 | C10 | 96.8° | 60.0° |
| H8B1 | C8B | S9 | O13 | 144.1° | 176.4° |
| H8B2 | C8B | S9 | C10 | 12.8° | 60.0° |
| H8B2 | C8B | S9 | O13 | 106.4° | 56.4° |
| S9 | C10 | C11 | H101 | 125.3° | 120.0° |
| S9 | C10 | C11 | H102 | 125.2° | 120.0° |
| S9 | C10 | H101 | H102 | 117.7° | 120.0° |
| S9 | C10 | C11 | C12 | 50.4° | 115.0° |
| S9 | C10 | C11 | H11 | 129.6° | 65.0° |
| O13 | S9 | C10 | C11 | 110.5° | 63.6° |
| O13 | S9 | C10 | H101 | 124.2° | 176.3° |
| O13 | S9 | C10 | H102 | 14.8° | 56.4° |
| C11 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 0.0° | 0.0° |
| C10 | C11 | C12 | H122 | 180.0° | 180.0° |
| H101 | C10 | C11 | C12 | 74.9° | 5.0° |
| H101 | C10 | C11 | H11 | 105.1° | 175.0° |
| H102 | C10 | C11 | C12 | 175.6° | 125.0° |
| H102 | C10 | C11 | H11 | 4.4° | 55.0° |
| C11 | C12 | H121 | H122 | 179.9° | 180.0° |
| H11 | C11 | C12 | H121 | 180.0° | 180.0° |
| H11 | C11 | C12 | H122 | 0.0° | 0.0° |
