509
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | S1 | sing | 1.79Å | 1.71Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.87Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.35Å | |
| C10 | S1 | sing | 1.78Å | 1.71Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.57Å | |
| C11 | O1 | doub | 1.22Å | 1.26Å | |
| C11 | O2 | sing | 1.35Å | 1.27Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.25Å | |
| C13 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.3° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | C3 | 120.1° | 120.2° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C6 | C1 | H1 | 119.7° | 119.8° |
| C1 | C6 | C5 | 119.5° | 120.2° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | C5 | 120.0° | 119.7° |
| C3 | C4 | C7 | 119.6° | 120.1° |
| C5 | C4 | C7 | 120.4° | 120.1° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C4 | C7 | C8 | 128.1° | 128.9° |
| C4 | C7 | S1 | 122.7° | 128.8° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C8 | C7 | S1 | 109.1° | 102.3° |
| C7 | C8 | C9 | 116.1° | 118.8° |
| C7 | C8 | BR1 | 123.3° | 120.6° |
| C7 | S1 | C10 | 93.1° | 98.4° |
| C9 | C8 | BR1 | 120.6° | 120.6° |
| C8 | C9 | C10 | 110.0° | 118.4° |
| C8 | C9 | O3 | 123.7° | 120.8° |
| C10 | C9 | O3 | 126.3° | 120.9° |
| C9 | C10 | S1 | 111.7° | 102.2° |
| C9 | C10 | C11 | 126.5° | 128.9° |
| C9 | O3 | C12 | 114.7° | 106.8° |
| S1 | C10 | C11 | 121.8° | 128.9° |
| C10 | C11 | O1 | 114.7° | 120.0° |
| C10 | C11 | O2 | 117.9° | 120.0° |
| O1 | C11 | O2 | 127.4° | 120.0° |
| C11 | O2 | HO2 | 109.5° | 106.8° |
| O3 | C12 | C13 | 108.9° | 109.5° |
| O3 | C12 | H121 | 109.8° | 109.4° |
| O3 | C12 | H122 | 109.7° | 109.4° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.5° |
| C12 | C13 | O4 | 114.8° | 120.0° |
| C12 | C13 | O5 | 118.8° | 119.9° |
| H121 | C12 | H122 | 109.0° | 109.5° |
| O4 | C13 | O5 | 126.4° | 120.0° |
| C13 | O5 | HO5 | 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° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.2° | 180.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.0° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 178.6° | 180.0° |
| H2 | C2 | C3 | H3 | 1.4° | 0.0° |
| C3 | C4 | C5 | C7 | 177.8° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.6° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C3 | C4 | C7 | C8 | 133.2° | 140.3° |
| C3 | C4 | C7 | S1 | 45.1° | 39.8° |
| H3 | C3 | C4 | C5 | 178.5° | 179.8° |
| H3 | C3 | C4 | C7 | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| C5 | C4 | C7 | C8 | 44.6° | 40.0° |
| C5 | C4 | C7 | S1 | 137.1° | 139.9° |
| C7 | C4 | C5 | C6 | 178.9° | 179.7° |
| C7 | C4 | C5 | H5 | 1.1° | 0.3° |
| C4 | C7 | C8 | S1 | 178.5° | 179.9° |
| C4 | C7 | C8 | C9 | 179.2° | 180.0° |
| C4 | C7 | C8 | BR1 | 2.5° | 0.1° |
| C4 | C7 | S1 | C10 | 178.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| C7 | C8 | C9 | BR1 | 178.4° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.2° |
| C7 | C8 | C9 | O3 | 179.7° | 180.0° |
| C8 | C7 | S1 | C10 | 0.3° | 0.2° |
| S1 | C7 | C8 | C9 | 0.7° | 0.0° |
| S1 | C7 | C8 | BR1 | 179.0° | 180.0° |
| C7 | S1 | C10 | C9 | 0.2° | 0.3° |
| C7 | S1 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C10 | O3 | 179.5° | 179.8° |
| C8 | C9 | C10 | S1 | 0.5° | 0.3° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| C8 | C9 | O3 | C12 | 88.2° | 90.0° |
| BR1 | C8 | C9 | C10 | 179.2° | 179.7° |
| BR1 | C8 | C9 | O3 | 1.3° | 0.0° |
| C9 | C10 | S1 | C11 | 179.3° | 179.8° |
| C9 | C10 | C11 | O1 | 161.9° | 0.4° |
| C9 | C10 | C11 | O2 | 17.3° | 179.7° |
| C10 | C9 | O3 | C12 | 92.4° | 90.2° |
| O3 | C9 | C10 | S1 | 180.0° | 179.9° |
| O3 | C9 | C10 | C11 | 0.7° | 0.2° |
| C9 | O3 | C12 | C13 | 173.4° | 180.0° |
| C9 | O3 | C12 | H121 | 66.4° | 59.9° |
| C9 | O3 | C12 | H122 | 53.4° | 60.0° |
| S1 | C10 | C11 | O1 | 17.2° | 179.9° |
| S1 | C10 | C11 | O2 | 163.5° | 0.0° |
| C10 | C11 | O1 | O2 | 179.2° | 179.9° |
| C10 | C11 | O2 | HO2 | 179.1° | 180.0° |
| O1 | C11 | O2 | HO2 | 0.0° | 0.1° |
| O3 | C12 | C13 | H121 | 120.2° | 120.0° |
| O3 | C12 | C13 | H122 | 120.0° | 119.9° |
| O3 | C12 | H121 | H122 | 120.2° | 119.9° |
| O3 | C12 | C13 | O4 | 177.0° | 0.1° |
| O3 | C12 | C13 | O5 | 2.7° | 180.0° |
| C13 | C12 | H121 | H122 | 120.1° | 120.1° |
| C12 | C13 | O4 | O5 | 179.7° | 179.9° |
| C12 | C13 | O5 | HO5 | 179.6° | 180.0° |
| H121 | C12 | C13 | O4 | 62.7° | 119.9° |
| H121 | C12 | C13 | O5 | 117.6° | 60.0° |
| H122 | C12 | C13 | O4 | 57.0° | 120.0° |
| H122 | C12 | C13 | O5 | 122.7° | 60.1° |
| O4 | C13 | O5 | HO5 | 0.0° | 0.1° |
