694
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | O6 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.79Å | 1.73Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.44Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.90Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.39Å | |
| C10 | S1 | sing | 1.79Å | 1.71Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.58Å | |
| C11 | O1 | sing | 1.35Å | 1.28Å | |
| C11 | O2 | doub | 1.22Å | 1.27Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | C12 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | sing | 1.34Å | 1.26Å | |
| C13 | O5 | doub | 1.21Å | 1.26Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 119.9° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C6 | C1 | H1 | 119.4° | 120.0° |
| C1 | C6 | C5 | 118.1° | 119.8° |
| C1 | C6 | C7 | 121.5° | 120.1° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | O6 | 120.6° | 119.9° |
| C4 | C3 | O6 | 118.7° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | O6 | HO6 | 109.5° | 106.8° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C7 | C8 | 131.3° | 128.8° |
| C6 | C7 | S1 | 119.0° | 128.8° |
| C8 | C7 | S1 | 109.7° | 102.4° |
| C7 | C8 | C9 | 113.6° | 118.8° |
| C7 | C8 | BR1 | 125.0° | 120.7° |
| C7 | S1 | C10 | 93.7° | 98.3° |
| C9 | C8 | BR1 | 121.4° | 120.6° |
| C8 | C9 | C10 | 111.2° | 118.4° |
| C8 | C9 | O3 | 125.5° | 120.8° |
| C10 | C9 | O3 | 123.3° | 120.8° |
| C9 | C10 | S1 | 111.8° | 102.2° |
| C9 | C10 | C11 | 126.6° | 128.9° |
| C9 | O3 | C12 | 113.3° | 106.8° |
| S1 | C10 | C11 | 121.7° | 128.9° |
| C10 | C11 | O1 | 117.6° | 120.0° |
| C10 | C11 | O2 | 115.8° | 120.0° |
| O1 | C11 | O2 | 126.5° | 119.9° |
| C11 | O1 | HO1 | 109.5° | 106.9° |
| O3 | C12 | C13 | 108.6° | 109.5° |
| O3 | C12 | H121 | 110.0° | 109.5° |
| O3 | C12 | H122 | 109.8° | 109.5° |
| C13 | C12 | H121 | 110.0° | 109.4° |
| C13 | C12 | H122 | 109.8° | 109.5° |
| C12 | C13 | O4 | 116.1° | 120.0° |
| C12 | C13 | O5 | 114.7° | 120.0° |
| H121 | C12 | H122 | 108.8° | 109.4° |
| O4 | C13 | O5 | 129.1° | 120.0° |
| C13 | O4 | HO4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | O6 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.6° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C1 | C6 | C5 | C7 | 179.9° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C1 | C6 | C7 | C8 | 49.8° | 40.0° |
| C1 | C6 | C7 | S1 | 130.4° | 140.0° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H1 | C1 | C6 | C5 | 179.7° | 180.0° |
| H1 | C1 | C6 | C7 | 0.2° | 0.3° |
| C2 | C3 | C4 | O6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | O6 | HO6 | 94.2° | 89.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | O6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | O6 | HO6 | 85.8° | 90.0° |
| O6 | C3 | C4 | C5 | 180.0° | 180.0° |
| O6 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 130.3° | 140.3° |
| C5 | C6 | C7 | S1 | 49.5° | 39.8° |
| H5 | C5 | C6 | C7 | 0.0° | 0.0° |
| C6 | C7 | C8 | S1 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 179.8° | 179.9° |
| C6 | C7 | C8 | BR1 | 0.1° | 0.1° |
| C6 | C7 | S1 | C10 | 179.6° | 179.9° |
| C7 | C8 | C9 | BR1 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.2° |
| C7 | C8 | C9 | O3 | 179.9° | 179.9° |
| C8 | C7 | S1 | C10 | 0.6° | 0.2° |
| S1 | C7 | C8 | C9 | 0.0° | 0.0° |
| S1 | C7 | C8 | BR1 | 179.9° | 180.0° |
| C7 | S1 | C10 | C9 | 1.0° | 0.3° |
| C7 | S1 | C10 | C11 | 177.8° | 180.0° |
| C8 | C9 | C10 | O3 | 179.4° | 179.7° |
| C8 | C9 | C10 | S1 | 1.2° | 0.3° |
| C8 | C9 | C10 | C11 | 177.5° | 179.9° |
| C8 | C9 | O3 | C12 | 86.0° | 90.0° |
| BR1 | C8 | C9 | C10 | 179.3° | 179.7° |
| BR1 | C8 | C9 | O3 | 0.1° | 0.0° |
| C9 | C10 | S1 | C11 | 178.8° | 179.8° |
| C9 | C10 | C11 | O1 | 21.5° | 179.6° |
| C9 | C10 | C11 | O2 | 158.4° | 0.3° |
| C10 | C9 | O3 | C12 | 93.3° | 90.3° |
| O3 | C9 | C10 | S1 | 179.4° | 180.0° |
| O3 | C9 | C10 | C11 | 1.8° | 0.2° |
| C9 | O3 | C12 | C13 | 167.7° | 180.0° |
| C9 | O3 | C12 | H121 | 71.9° | 60.0° |
| C9 | O3 | C12 | H122 | 47.7° | 59.9° |
| S1 | C10 | C11 | O1 | 159.9° | 0.1° |
| S1 | C10 | C11 | O2 | 20.2° | 179.9° |
| C10 | C11 | O1 | O2 | 179.9° | 180.0° |
| C10 | C11 | O1 | HO1 | 179.9° | 179.9° |
| O2 | C11 | O1 | HO1 | 0.0° | 0.0° |
| O3 | C12 | C13 | H121 | 120.4° | 120.0° |
| O3 | C12 | C13 | H122 | 120.0° | 120.0° |
| O3 | C12 | H121 | H122 | 120.2° | 120.0° |
| O3 | C12 | C13 | O4 | 19.0° | 180.0° |
| O3 | C12 | C13 | O5 | 161.3° | 0.0° |
| C13 | C12 | H121 | H122 | 120.3° | 120.0° |
| C12 | C13 | O4 | O5 | 179.7° | 180.0° |
| C12 | C13 | O4 | HO4 | 179.7° | 180.0° |
| H121 | C12 | C13 | O4 | 101.4° | 60.0° |
| H121 | C12 | C13 | O5 | 78.4° | 120.0° |
| H122 | C12 | C13 | O4 | 139.0° | 60.0° |
| H122 | C12 | C13 | O5 | 41.3° | 120.0° |
| O5 | C13 | O4 | HO4 | 0.0° | 0.0° |
