32H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| BR2 | C3 | sing | 1.89Å | 1.89Å | |
| S1 | C13 | sing | 1.75Å | 1.71Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.71Å | Aromatic |
| BR1 | C13 | sing | 1.89Å | 1.86Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C12 | sing | 1.38Å | 1.37Å | |
| N1 | C11 | sing | 1.34Å | 1.38Å | |
| C12 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.42Å | 1.46Å | |
| C8 | C9 | sing | 1.42Å | 1.44Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | |
| C9 | O2 | sing | 1.35Å | 1.35Å | |
| C10 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | N2 | trip | 1.14Å | 1.15Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | H1 | 120.4° | 119.9° |
| C4 | C5 | H4 | 119.6° | 120.0° |
| C4 | C3 | BR2 | 119.2° | 119.9° |
| C4 | C3 | C2 | 121.4° | 120.2° |
| C3 | C4 | H1 | 120.4° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | C1 | 118.6° | 119.7° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| BR2 | C3 | C2 | 119.3° | 119.9° |
| C13 | S1 | C12 | 90.0° | 92.4° |
| S1 | C13 | BR1 | 116.2° | 124.4° |
| S1 | C13 | C7 | 115.6° | 111.1° |
| S1 | C12 | N1 | 122.8° | 129.7° |
| S1 | C12 | C8 | 112.7° | 109.9° |
| BR1 | C13 | C7 | 128.2° | 124.5° |
| C3 | C2 | C1 | 119.1° | 120.1° |
| C3 | C2 | H3 | 120.4° | 120.0° |
| C13 | C7 | C8 | 110.3° | 114.4° |
| C13 | C7 | C6 | 121.2° | 122.8° |
| C12 | N1 | C11 | 122.0° | 121.7° |
| N1 | C12 | C8 | 124.5° | 120.4° |
| C12 | N1 | H5 | 119.0° | 119.1° |
| N1 | C11 | O1 | 119.4° | 119.9° |
| N1 | C11 | C10 | 114.6° | 120.2° |
| C11 | N1 | H5 | 119.0° | 119.2° |
| C12 | C8 | C7 | 111.4° | 112.2° |
| C12 | C8 | C9 | 116.6° | 119.0° |
| C8 | C7 | C6 | 128.4° | 122.8° |
| C7 | C8 | C9 | 132.1° | 128.9° |
| C7 | C6 | C1 | 120.7° | 120.1° |
| O1 | C11 | C10 | 126.0° | 119.9° |
| C11 | C10 | C9 | 124.3° | 119.2° |
| C11 | C10 | C14 | 117.5° | 120.4° |
| C8 | C9 | C10 | 118.0° | 119.4° |
| C8 | C9 | O2 | 118.4° | 120.3° |
| C6 | C1 | C2 | 120.9° | 119.9° |
| C6 | C1 | H2 | 119.6° | 120.1° |
| C10 | C9 | O2 | 123.6° | 120.3° |
| C9 | C10 | C14 | 118.2° | 120.4° |
| C9 | O2 | H6 | 109.5° | 114.0° |
| C10 | C14 | N2 | 176.4° | 180.0° |
| C2 | C1 | H2 | 119.6° | 120.0° |
| C1 | C2 | H3 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | BR2 | 177.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C4 | C5 | C6 | C7 | 175.5° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | BR2 | C2 | 179.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | H3 | 179.1° | 179.9° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | C13 | 124.8° | 115.2° |
| C5 | C6 | C7 | C8 | 52.9° | 65.0° |
| C5 | C6 | C7 | C1 | 177.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.9° | 0.1° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C1 | H2 | 178.2° | 180.0° |
| BR2 | C3 | C2 | C1 | 178.0° | 179.9° |
| BR2 | C3 | C4 | H1 | 2.3° | 0.2° |
| BR2 | C3 | C2 | H3 | 2.0° | 0.0° |
| S1 | C13 | BR1 | C7 | 180.0° | 180.0° |
| C13 | S1 | C12 | N1 | 179.9° | 179.9° |
| C13 | S1 | C12 | C8 | 0.5° | 0.3° |
| S1 | C13 | C7 | C8 | 0.2° | 0.0° |
| S1 | C13 | C7 | C6 | 177.8° | 179.7° |
| C12 | S1 | C13 | BR1 | 179.6° | 179.8° |
| C12 | S1 | C13 | C7 | 0.4° | 0.2° |
| S1 | C12 | N1 | C8 | 179.6° | 179.5° |
| S1 | C12 | N1 | C11 | 179.9° | 179.5° |
| S1 | C12 | C8 | C7 | 0.4° | 0.4° |
| S1 | C12 | C8 | C9 | 179.1° | 179.6° |
| S1 | C12 | N1 | H5 | 0.1° | 0.4° |
| BR1 | C13 | C7 | C8 | 179.7° | 180.0° |
| BR1 | C13 | C7 | C6 | 2.2° | 0.3° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 178.8° | 179.7° |
| C3 | C2 | C1 | H2 | 179.4° | 180.0° |
| C13 | C7 | C8 | C12 | 0.1° | 0.3° |
| C13 | C7 | C8 | C6 | 177.9° | 179.8° |
| C13 | C7 | C8 | C9 | 179.3° | 179.8° |
| C13 | C7 | C6 | C1 | 52.2° | 64.7° |
| C12 | N1 | C11 | H5 | 180.0° | 179.9° |
| N1 | C12 | C8 | C7 | 179.9° | 180.0° |
| C12 | N1 | C11 | O1 | 177.9° | 179.9° |
| C12 | N1 | C11 | C10 | 0.7° | 0.0° |
| N1 | C12 | C8 | C9 | 0.6° | 0.0° |
| C11 | N1 | C12 | C8 | 0.3° | 0.0° |
| N1 | C11 | O1 | C10 | 178.4° | 180.0° |
| N1 | C11 | C10 | C9 | 0.2° | 0.0° |
| N1 | C11 | C10 | C14 | 179.1° | 180.0° |
| C12 | C8 | C7 | C9 | 179.4° | 180.0° |
| C12 | C8 | C7 | C6 | 178.0° | 180.0° |
| C12 | C8 | C9 | C10 | 1.0° | 0.0° |
| C12 | C8 | C9 | O2 | 178.4° | 180.0° |
| C8 | C12 | N1 | H5 | 179.7° | 180.0° |
| C8 | C7 | C6 | C1 | 130.1° | 115.0° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C9 | O2 | 1.0° | 0.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C6 | C1 | C2 | 175.2° | 179.9° |
| C7 | C6 | C1 | H2 | 4.8° | 0.0° |
| C7 | C6 | C5 | H4 | 4.5° | 0.0° |
| O1 | C11 | C10 | C9 | 178.3° | 179.9° |
| O1 | C11 | C10 | C14 | 0.7° | 0.0° |
| O1 | C11 | N1 | H5 | 2.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C11 | C10 | C9 | C14 | 178.9° | 180.0° |
| C11 | C10 | C9 | O2 | 178.7° | 180.0° |
| C11 | C10 | C14 | N2 | 177.8° | 45.1° |
| C10 | C11 | N1 | H5 | 179.3° | 180.0° |
| C8 | C9 | C10 | O2 | 179.4° | 180.0° |
| C8 | C9 | C10 | C14 | 178.3° | 180.0° |
| C8 | C9 | O2 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | H3 | 179.4° | 180.0° |
| C1 | C6 | C5 | H4 | 178.4° | 180.0° |
| C9 | C10 | C14 | N2 | 1.2° | 134.8° |
| C10 | C9 | O2 | H6 | 0.6° | 0.0° |
| O2 | C9 | C10 | C14 | 2.4° | 0.0° |
| H1 | C4 | C5 | H4 | 0.1° | 0.3° |
| H2 | C1 | C2 | H3 | 0.6° | 0.0° |
