JPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C3 | sing | 1.51Å | 1.39Å | |
| C3 | O1 | sing | 1.34Å | 1.39Å | |
| C3 | C2 | doub | 1.35Å | 1.39Å | |
| O1 | C4 | sing | 1.34Å | 1.38Å | |
| C2 | C1 | sing | 1.42Å | 1.37Å | |
| C13 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S2 | sing | 1.76Å | 1.67Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.39Å | |
| C4 | C5 | doub | 1.35Å | 1.39Å | |
| C1 | C5 | sing | 1.42Å | 1.37Å | |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C8 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | O4 | sing | 1.36Å | 1.36Å | |
| S2 | C11 | sing | 1.76Å | 1.66Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C6 | C3 | 109.8° | 109.5° |
| O3 | C6 | H62 | 109.4° | 109.5° |
| O3 | C6 | H61 | 109.4° | 109.5° |
| C6 | O3 | H3 | 109.5° | 114.0° |
| C6 | C3 | O1 | 115.5° | 119.5° |
| C6 | C3 | C2 | 120.7° | 119.5° |
| C3 | C6 | H62 | 109.4° | 109.5° |
| C3 | C6 | H61 | 109.4° | 109.5° |
| O1 | C3 | C2 | 123.8° | 121.0° |
| C3 | O1 | C4 | 114.9° | 122.1° |
| C3 | C2 | C1 | 119.3° | 119.0° |
| C3 | C2 | H2 | 120.4° | 120.5° |
| O1 | C4 | C7 | 117.2° | 119.6° |
| O1 | C4 | C5 | 120.4° | 120.9° |
| C2 | C1 | C5 | 117.4° | 118.1° |
| C2 | C1 | O2 | 120.8° | 120.9° |
| C1 | C2 | H2 | 120.3° | 120.5° |
| C12 | C13 | C8 | 112.8° | 114.9° |
| C13 | C12 | S2 | 107.1° | 109.6° |
| C13 | C12 | H12 | 126.4° | 125.1° |
| C12 | C13 | H13 | 123.6° | 122.6° |
| C13 | C8 | C7 | 122.4° | 122.6° |
| C13 | C8 | C11 | 116.0° | 114.9° |
| C8 | C13 | H13 | 123.6° | 122.5° |
| C12 | S2 | C11 | 98.0° | 91.0° |
| S2 | C12 | H12 | 126.4° | 125.2° |
| C7 | C4 | C5 | 122.4° | 119.6° |
| C4 | C7 | C8 | 109.6° | 109.5° |
| C4 | C7 | H7 | 109.4° | 109.5° |
| C4 | C7 | H1 | 109.5° | 109.5° |
| C4 | C5 | C1 | 122.2° | 118.9° |
| C4 | C5 | O4 | 119.0° | 120.5° |
| C5 | C1 | O2 | 121.8° | 120.9° |
| C1 | C5 | O4 | 118.7° | 120.6° |
| C7 | C8 | C11 | 121.7° | 122.5° |
| C8 | C7 | H7 | 109.4° | 109.4° |
| C8 | C7 | H1 | 109.5° | 109.5° |
| C8 | C11 | S2 | 106.1° | 109.6° |
| C8 | C11 | H11 | 126.9° | 125.2° |
| C5 | O4 | H4 | 109.5° | 114.0° |
| S2 | C11 | H11 | 127.0° | 125.2° |
| H7 | C7 | H1 | 109.5° | 109.4° |
| H62 | C6 | H61 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C6 | C3 | H62 | 120.1° | 120.1° |
| O3 | C6 | C3 | H61 | 120.1° | 120.0° |
| O3 | C6 | C3 | O1 | 89.3° | 65.0° |
| O3 | C6 | C3 | C2 | 91.5° | 114.7° |
| O3 | C6 | H62 | H61 | 119.9° | 120.0° |
| C6 | C3 | O1 | C2 | 179.1° | 179.7° |
| C6 | C3 | O1 | C4 | 177.6° | 180.0° |
| C6 | C3 | C2 | C1 | 171.2° | 180.0° |
| C3 | C6 | H62 | H61 | 119.8° | 120.0° |
| C3 | C6 | O3 | H3 | 180.0° | 180.0° |
| C6 | C3 | C2 | H2 | 8.8° | 0.1° |
| O1 | C3 | C2 | C1 | 7.9° | 0.3° |
| C3 | O1 | C4 | C7 | 171.0° | 180.0° |
| C3 | O1 | C4 | C5 | 10.6° | 0.1° |
| O1 | C3 | C6 | H62 | 150.6° | 175.0° |
| O1 | C3 | C6 | H61 | 30.7° | 55.0° |
| O1 | C3 | C2 | H2 | 172.2° | 179.7° |
| C2 | C3 | O1 | C4 | 1.5° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | O2 | 178.9° | 179.9° |
| C2 | C3 | C6 | H62 | 28.6° | 5.3° |
| C2 | C3 | C6 | H61 | 148.4° | 125.3° |
| O1 | C4 | C7 | C5 | 178.4° | 179.9° |
| O1 | C4 | C5 | C1 | 17.3° | 0.2° |
| O1 | C4 | C7 | C8 | 56.9° | 85.1° |
| O1 | C4 | C5 | O4 | 165.0° | 179.9° |
| O1 | C4 | C7 | H7 | 63.1° | 155.0° |
| O1 | C4 | C7 | H1 | 176.9° | 35.0° |
| C2 | C1 | C5 | C4 | 10.5° | 0.2° |
| C2 | C1 | C5 | O2 | 179.4° | 179.9° |
| C2 | C1 | C5 | O4 | 171.8° | 179.9° |
| C12 | C13 | C8 | H13 | 180.0° | 179.4° |
| C13 | C12 | S2 | H12 | 180.0° | 179.7° |
| C12 | C13 | C8 | C7 | 179.7° | 179.7° |
| C12 | C13 | C8 | C11 | 0.0° | 0.6° |
| C13 | C12 | S2 | C11 | 0.1° | 0.3° |
| C8 | C13 | C12 | S2 | 0.0° | 0.5° |
| C13 | C8 | C7 | C4 | 92.7° | 90.3° |
| C13 | C8 | C7 | C11 | 179.8° | 179.7° |
| C13 | C8 | C11 | S2 | 0.1° | 0.3° |
| C13 | C8 | C7 | H7 | 27.3° | 29.7° |
| C13 | C8 | C7 | H1 | 147.3° | 149.7° |
| C13 | C8 | C11 | H11 | 179.9° | 179.7° |
| C8 | C13 | C12 | H12 | 180.0° | 179.8° |
| C12 | S2 | C11 | C8 | 0.1° | 0.0° |
| C12 | S2 | C11 | H11 | 179.9° | 180.0° |
| S2 | C12 | C13 | H13 | 180.0° | 179.9° |
| C7 | C4 | C5 | C1 | 164.4° | 179.7° |
| C4 | C7 | C8 | H7 | 120.0° | 120.0° |
| C4 | C7 | C8 | H1 | 120.0° | 120.1° |
| C4 | C7 | C8 | C11 | 87.1° | 90.0° |
| C7 | C4 | C5 | O4 | 13.3° | 0.0° |
| C4 | C7 | H7 | H1 | 120.0° | 120.0° |
| C4 | C5 | C1 | O4 | 177.7° | 179.7° |
| C4 | C5 | C1 | O2 | 168.9° | 179.7° |
| C5 | C4 | C7 | C8 | 121.6° | 95.0° |
| C5 | C4 | C7 | H7 | 118.4° | 25.0° |
| C5 | C4 | C7 | H1 | 1.5° | 145.0° |
| C4 | C5 | O4 | H4 | 173.7° | 180.0° |
| C1 | C5 | O4 | H4 | 4.1° | 0.3° |
| C5 | C1 | C2 | H2 | 178.3° | 180.0° |
| O2 | C1 | C5 | O4 | 8.8° | 0.0° |
| O2 | C1 | C2 | H2 | 1.1° | 0.1° |
| C7 | C8 | C11 | S2 | 179.7° | 180.0° |
| C8 | C7 | H7 | H1 | 120.0° | 120.0° |
| C7 | C8 | C11 | H11 | 0.3° | 0.0° |
| C7 | C8 | C13 | H13 | 0.3° | 0.3° |
| C8 | C11 | S2 | H11 | 180.0° | 179.9° |
| C11 | C8 | C7 | H7 | 152.9° | 150.0° |
| C11 | C8 | C7 | H1 | 32.9° | 30.0° |
| C11 | C8 | C13 | H13 | 180.0° | 180.0° |
| C11 | S2 | C12 | H12 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.4° |
| H62 | C6 | O3 | H3 | 59.9° | 60.0° |
| H61 | C6 | O3 | H3 | 60.0° | 60.0° |
