QAD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | sing | 1.34Å | 1.30Å | |
| O1 | C11 | doub | 1.21Å | 1.21Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.42Å | 1.46Å | |
| C7 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | S | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | C3 | doub | 1.42Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| O3 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C | doub | 1.40Å | 1.42Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C | O4 | sing | 1.36Å | 1.36Å | |
| O4 | C13 | sing | 1.43Å | 1.42Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | O1 | 125.3° | 120.0° |
| O2 | C11 | C10 | 112.6° | 120.0° |
| C11 | O2 | H7 | 109.5° | 117.0° |
| O1 | C11 | C10 | 121.9° | 120.0° |
| C11 | C10 | C9 | 111.6° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.4° |
| C11 | C10 | H6 | 108.9° | 109.4° |
| C10 | C9 | C8 | 112.6° | 109.5° |
| C9 | C10 | H5 | 108.9° | 109.5° |
| C9 | C10 | H6 | 108.9° | 109.5° |
| C10 | C9 | H3 | 108.7° | 109.5° |
| C10 | C9 | H4 | 108.7° | 109.5° |
| C9 | C8 | O | 120.6° | 120.0° |
| C9 | C8 | C6 | 118.7° | 120.0° |
| C8 | C9 | H3 | 108.7° | 109.4° |
| C8 | C9 | H4 | 108.7° | 109.5° |
| O | C8 | C6 | 120.6° | 120.0° |
| C8 | C6 | C7 | 130.0° | 124.7° |
| C8 | C6 | S | 118.2° | 124.7° |
| C6 | C7 | C3 | 114.6° | 115.5° |
| C7 | C6 | S | 111.8° | 110.7° |
| C6 | C7 | H2 | 122.7° | 122.3° |
| C7 | C3 | C2 | 132.0° | 128.7° |
| C7 | C3 | C4 | 109.9° | 112.6° |
| C3 | C7 | H2 | 122.7° | 122.2° |
| C12 | O3 | C1 | 117.8° | 117.0° |
| O3 | C12 | H10 | 109.5° | 109.5° |
| O3 | C12 | H8 | 109.5° | 109.5° |
| O3 | C12 | H9 | 109.5° | 109.5° |
| C6 | S | C4 | 90.7° | 91.6° |
| C3 | C2 | C1 | 121.5° | 120.5° |
| C2 | C3 | C4 | 117.9° | 118.7° |
| C3 | C2 | H | 119.2° | 119.8° |
| C2 | C1 | O3 | 124.6° | 119.8° |
| C2 | C1 | C | 119.5° | 120.5° |
| C1 | C2 | H | 119.2° | 119.7° |
| C3 | C4 | S | 113.0° | 109.6° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| O3 | C1 | C | 115.8° | 119.7° |
| C1 | C | C5 | 119.7° | 120.0° |
| C1 | C | O4 | 115.6° | 120.0° |
| S | C4 | C5 | 125.6° | 130.4° |
| C4 | C5 | C | 120.1° | 120.2° |
| C4 | C5 | H1 | 119.9° | 119.9° |
| C5 | C | O4 | 124.7° | 120.0° |
| C | C5 | H1 | 119.9° | 119.9° |
| C | O4 | C13 | 118.0° | 117.0° |
| O4 | C13 | H11 | 109.5° | 109.4° |
| O4 | C13 | H12 | 109.4° | 109.5° |
| O4 | C13 | H13 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.4° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H10 | C12 | H8 | 109.5° | 109.4° |
| H10 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | O1 | C10 | 174.0° | 179.8° |
| O2 | C11 | C10 | C9 | 129.7° | 179.8° |
| O2 | C11 | C10 | H5 | 9.4° | 60.2° |
| O2 | C11 | C10 | H6 | 110.0° | 59.8° |
| O1 | C11 | C10 | C9 | 45.0° | 0.0° |
| O1 | C11 | O2 | H7 | 0.0° | 0.1° |
| O1 | C11 | C10 | H5 | 165.3° | 119.9° |
| O1 | C11 | C10 | H6 | 75.3° | 120.0° |
| C11 | C10 | C9 | H5 | 120.3° | 119.9° |
| C11 | C10 | C9 | H6 | 120.3° | 120.0° |
| C11 | C10 | C9 | C8 | 58.6° | 180.0° |
| C10 | C11 | O2 | H7 | 174.5° | 179.7° |
| C11 | C10 | H5 | H6 | 119.0° | 120.0° |
| C11 | C10 | C9 | H3 | 179.1° | 60.0° |
| C11 | C10 | C9 | H4 | 61.9° | 60.0° |
| C10 | C9 | C8 | H3 | 120.5° | 120.0° |
| C10 | C9 | C8 | H4 | 120.5° | 120.1° |
| C10 | C9 | C8 | O | 57.4° | 0.1° |
| C10 | C9 | C8 | C6 | 126.1° | 180.0° |
| C9 | C10 | H5 | H6 | 119.0° | 120.1° |
| C10 | C9 | H3 | H4 | 118.6° | 120.0° |
| C9 | C8 | O | C6 | 176.4° | 179.9° |
| C9 | C8 | C6 | C7 | 7.2° | 179.7° |
| C9 | C8 | C6 | S | 170.5° | 0.0° |
| C8 | C9 | C10 | H5 | 61.7° | 60.1° |
| C8 | C9 | C10 | H6 | 178.9° | 60.0° |
| C8 | C9 | H3 | H4 | 118.5° | 120.0° |
| O | C8 | C6 | C7 | 176.3° | 0.2° |
| O | C8 | C6 | S | 6.0° | 180.0° |
| O | C8 | C9 | H3 | 63.0° | 120.1° |
| O | C8 | C9 | H4 | 177.9° | 120.0° |
| C8 | C6 | C7 | S | 177.8° | 179.8° |
| C8 | C6 | C7 | C3 | 179.6° | 179.8° |
| C8 | C6 | S | C4 | 179.7° | 180.0° |
| C6 | C8 | C9 | H3 | 113.5° | 60.0° |
| C6 | C8 | C9 | H4 | 5.6° | 59.9° |
| C8 | C6 | C7 | H2 | 0.4° | 0.0° |
| C6 | C7 | C3 | H2 | 180.0° | 179.8° |
| C6 | C7 | C3 | C2 | 175.3° | 180.0° |
| C6 | C7 | C3 | C4 | 1.0° | 0.5° |
| C7 | C6 | S | C4 | 1.5° | 0.2° |
| C3 | C7 | C6 | S | 1.7° | 0.5° |
| C7 | C3 | C2 | C4 | 176.0° | 179.5° |
| C7 | C3 | C2 | C1 | 173.9° | 179.8° |
| C7 | C3 | C4 | S | 0.2° | 0.3° |
| C7 | C3 | C4 | C5 | 175.2° | 179.7° |
| C7 | C3 | C2 | H | 6.1° | 0.0° |
| C12 | O3 | C1 | C2 | 7.7° | 0.0° |
| C12 | O3 | C1 | C | 169.1° | 179.7° |
| O3 | C12 | H10 | H8 | 120.0° | 120.0° |
| O3 | C12 | H10 | H9 | 120.0° | 120.0° |
| O3 | C12 | H8 | H9 | 120.0° | 120.1° |
| C6 | S | C4 | C3 | 1.0° | 0.0° |
| C6 | S | C4 | C5 | 174.2° | 180.0° |
| S | C6 | C7 | H2 | 178.3° | 179.8° |
| C3 | C2 | C1 | H | 180.0° | 179.8° |
| C3 | C2 | C1 | O3 | 175.4° | 180.0° |
| C3 | C2 | C1 | C | 1.3° | 0.3° |
| C2 | C3 | C4 | S | 177.1° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.2° |
| C2 | C3 | C7 | H2 | 4.7° | 0.2° |
| C1 | C2 | C3 | C4 | 2.1° | 0.3° |
| C2 | C1 | O3 | C | 176.8° | 179.7° |
| C2 | C1 | C | C5 | 0.0° | 0.2° |
| C2 | C1 | C | O4 | 179.6° | 179.9° |
| C3 | C4 | S | C5 | 175.2° | 180.0° |
| C3 | C4 | C5 | C | 0.5° | 0.1° |
| C3 | C4 | C5 | H1 | 179.4° | 180.0° |
| C4 | C3 | C7 | H2 | 179.0° | 179.7° |
| C4 | C3 | C2 | H | 177.9° | 179.5° |
| O3 | C1 | C | C5 | 176.9° | 179.9° |
| O3 | C1 | C | O4 | 3.4° | 0.1° |
| O3 | C1 | C2 | H | 4.6° | 0.2° |
| C1 | O3 | C12 | H10 | 180.0° | 180.0° |
| C1 | O3 | C12 | H8 | 60.0° | 60.0° |
| C1 | O3 | C12 | H9 | 60.0° | 60.0° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C1 | C | C5 | O4 | 179.6° | 180.0° |
| C1 | C | O4 | C13 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 179.7° | 180.0° |
| C | C1 | C2 | H | 178.7° | 179.5° |
| S | C4 | C5 | C | 175.3° | 180.0° |
| S | C4 | C5 | H1 | 4.7° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 179.9° |
| C4 | C5 | C | O4 | 179.9° | 180.0° |
| C5 | C | O4 | C13 | 0.4° | 0.0° |
| O4 | C | C5 | H1 | 0.1° | 0.0° |
| C | O4 | C13 | H11 | 180.0° | 180.0° |
| C | O4 | C13 | H12 | 60.0° | 60.0° |
| C | O4 | C13 | H13 | 60.0° | 60.0° |
| O4 | C13 | H11 | H12 | 120.0° | 120.0° |
| O4 | C13 | H11 | H13 | 120.0° | 120.0° |
| O4 | C13 | H12 | H13 | 120.0° | 120.1° |
| H5 | C10 | C9 | H3 | 58.7° | 180.0° |
| H5 | C10 | C9 | H4 | 177.8° | 59.9° |
| H6 | C10 | C9 | H3 | 60.6° | 59.9° |
| H6 | C10 | C9 | H4 | 58.4° | 180.0° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H10 | C12 | H8 | H9 | 120.0° | 120.0° |
