43S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C11 | sing | 1.89Å | 1.96Å | |
| N | C | sing | 1.39Å | 1.41Å | |
| C | N4 | doub | 1.33Å | 1.43Å | Aromatic |
| C | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| N4 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.45Å | |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.42Å | Aromatic |
| N2 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | O | sing | 1.35Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.52Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| O | C7 | sing | 1.34Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.56Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C11 | C12 | 115.7° | 119.8° |
| BR | C11 | C10 | 119.7° | 119.8° |
| N | C | N4 | 116.6° | 118.9° |
| N | C | N1 | 114.9° | 118.8° |
| C | N | H7 | 109.5° | 120.0° |
| C | N | H8 | 109.4° | 120.0° |
| N4 | C | N1 | 128.5° | 122.3° |
| C | N4 | C4 | 116.1° | 121.1° |
| C | N1 | C1 | 110.2° | 120.6° |
| N4 | C4 | C5 | 117.2° | 120.7° |
| N4 | C4 | C3 | 121.5° | 118.5° |
| C11 | C12 | C5 | 120.0° | 120.6° |
| C12 | C11 | C10 | 124.6° | 120.4° |
| C11 | C12 | H4 | 120.0° | 119.8° |
| C12 | C5 | C4 | 117.7° | 120.2° |
| C12 | C5 | C6 | 116.5° | 119.6° |
| C5 | C12 | H4 | 120.0° | 119.7° |
| C11 | C10 | C9 | 116.5° | 119.9° |
| C11 | C10 | H3 | 121.8° | 120.0° |
| N1 | C1 | C3 | 127.3° | 119.2° |
| N1 | C1 | N2 | 126.7° | 134.8° |
| C5 | C4 | C3 | 121.4° | 120.7° |
| C4 | C5 | C6 | 125.7° | 120.2° |
| C4 | C3 | C1 | 116.4° | 118.3° |
| C4 | C3 | N3 | 133.6° | 134.7° |
| C5 | C6 | C9 | 122.2° | 119.2° |
| C5 | C6 | O | 125.0° | 133.4° |
| C3 | C1 | N2 | 106.1° | 106.0° |
| C1 | C3 | N3 | 110.0° | 107.1° |
| C1 | N2 | C2 | 107.4° | 107.4° |
| C1 | N2 | H5 | 126.3° | 126.3° |
| C10 | C9 | C6 | 120.0° | 120.2° |
| C10 | C9 | C8 | 131.2° | 134.3° |
| C9 | C10 | H3 | 121.7° | 120.0° |
| C3 | N3 | C2 | 102.6° | 109.5° |
| N2 | C2 | N3 | 114.0° | 110.0° |
| C2 | N2 | H5 | 126.3° | 126.3° |
| N2 | C2 | H9 | 123.0° | 125.0° |
| C9 | C6 | O | 112.3° | 107.3° |
| C6 | C9 | C8 | 108.8° | 105.5° |
| C6 | O | C7 | 109.4° | 110.9° |
| C9 | C8 | C7 | 100.0° | 106.2° |
| C9 | C8 | H2 | 130.0° | 126.9° |
| N3 | C2 | H9 | 123.0° | 125.0° |
| O | C7 | C8 | 108.7° | 110.1° |
| O | C7 | H1 | 125.7° | 124.9° |
| C8 | C7 | H1 | 125.6° | 125.0° |
| C7 | C8 | H2 | 130.0° | 126.9° |
| H7 | N | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C11 | C12 | C10 | 179.9° | 179.7° |
| BR | C11 | C12 | C5 | 177.8° | 179.6° |
| BR | C11 | C10 | C9 | 176.6° | 180.0° |
| BR | C11 | C10 | H3 | 3.4° | 0.3° |
| BR | C11 | C12 | H4 | 2.2° | 0.3° |
| N | C | N4 | N1 | 179.3° | 179.9° |
| N | C | N4 | C4 | 178.4° | 180.0° |
| N | C | N1 | C1 | 179.6° | 179.7° |
| C | N | H7 | H8 | 120.0° | 179.9° |
| N4 | C | N1 | C1 | 0.3° | 0.4° |
| C | N4 | C4 | C5 | 178.4° | 180.0° |
| C | N4 | C4 | C3 | 0.7° | 0.2° |
| N4 | C | N | H7 | 0.0° | 0.0° |
| N4 | C | N | H8 | 120.0° | 179.9° |
| N1 | C | N4 | C4 | 0.9° | 0.1° |
| C | N1 | C1 | C3 | 1.8° | 0.4° |
| C | N1 | C1 | N2 | 176.5° | 180.0° |
| N1 | C | N | H7 | 179.4° | 180.0° |
| N1 | C | N | H8 | 60.6° | 0.0° |
| N4 | C4 | C5 | C12 | 27.2° | 179.4° |
| N4 | C4 | C5 | C3 | 179.2° | 179.7° |
| N4 | C4 | C5 | C6 | 149.6° | 0.3° |
| N4 | C4 | C3 | C1 | 0.5° | 0.2° |
| N4 | C4 | C3 | N3 | 177.8° | 179.8° |
| C11 | C12 | C5 | H4 | 180.0° | 179.3° |
| C11 | C12 | C5 | C4 | 179.1° | 179.6° |
| C11 | C12 | C5 | C6 | 2.0° | 0.7° |
| C12 | C11 | C10 | C9 | 3.3° | 0.4° |
| C12 | C11 | C10 | H3 | 176.7° | 180.0° |
| C5 | C12 | C11 | C10 | 2.1° | 0.7° |
| C12 | C5 | C4 | C6 | 176.8° | 179.7° |
| C12 | C5 | C4 | C3 | 153.6° | 0.3° |
| C12 | C5 | C6 | C9 | 4.7° | 0.3° |
| C12 | C5 | C6 | O | 166.5° | 179.6° |
| C11 | C10 | C9 | H3 | 180.0° | 179.6° |
| C11 | C10 | C9 | C6 | 0.5° | 0.0° |
| C11 | C10 | C9 | C8 | 176.5° | 180.0° |
| C10 | C11 | C12 | H4 | 177.9° | 180.0° |
| N1 | C1 | C3 | C4 | 2.0° | 0.1° |
| N1 | C1 | C3 | N2 | 178.6° | 179.8° |
| N1 | C1 | C3 | N3 | 179.9° | 179.9° |
| N1 | C1 | N2 | C2 | 179.9° | 180.0° |
| N1 | C1 | N2 | H5 | 0.1° | 0.3° |
| C5 | C4 | C3 | C1 | 179.6° | 180.0° |
| C5 | C4 | C3 | N3 | 3.1° | 0.1° |
| C4 | C5 | C6 | C9 | 178.4° | 180.0° |
| C4 | C5 | C6 | O | 10.3° | 0.1° |
| C4 | C5 | C12 | H4 | 0.9° | 0.3° |
| C3 | C4 | C5 | C6 | 29.6° | 180.0° |
| C4 | C3 | C1 | N3 | 177.9° | 180.0° |
| C4 | C3 | C1 | N2 | 176.6° | 179.8° |
| C4 | C3 | N3 | C2 | 176.7° | 180.0° |
| C5 | C6 | C9 | C10 | 3.6° | 0.0° |
| C5 | C6 | C9 | O | 172.3° | 179.9° |
| C5 | C6 | C9 | C8 | 178.8° | 179.9° |
| C5 | C6 | O | C7 | 176.7° | 179.9° |
| C6 | C5 | C12 | H4 | 178.0° | 180.0° |
| C3 | C1 | N2 | C2 | 1.3° | 0.3° |
| C1 | C3 | N3 | C2 | 0.8° | 0.0° |
| C3 | C1 | N2 | H5 | 178.7° | 180.0° |
| N2 | C1 | C3 | N3 | 1.3° | 0.2° |
| C1 | N2 | C2 | H5 | 180.0° | 179.8° |
| C1 | N2 | C2 | N3 | 1.0° | 0.2° |
| C1 | N2 | C2 | H9 | 179.0° | 180.0° |
| C10 | C9 | C6 | C8 | 177.6° | 180.0° |
| C10 | C9 | C6 | O | 168.7° | 180.0° |
| C10 | C9 | C8 | C7 | 168.6° | 180.0° |
| C10 | C9 | C8 | H2 | 11.4° | 0.1° |
| C3 | N3 | C2 | N2 | 0.1° | 0.1° |
| C3 | N3 | C2 | H9 | 179.9° | 179.9° |
| N2 | C2 | N3 | H9 | 180.0° | 179.8° |
| C9 | C6 | O | C7 | 4.7° | 0.0° |
| C6 | C9 | C8 | C7 | 8.7° | 0.0° |
| C6 | C9 | C8 | H2 | 171.3° | 180.0° |
| C6 | C9 | C10 | H3 | 179.5° | 179.6° |
| O | C6 | C9 | C8 | 9.0° | 0.0° |
| C6 | O | C7 | C8 | 1.3° | 0.0° |
| C6 | O | C7 | H1 | 178.7° | 180.0° |
| C9 | C8 | C7 | O | 6.1° | 0.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 173.9° | 180.0° |
| C8 | C9 | C10 | H3 | 3.5° | 0.4° |
| N3 | C2 | N2 | H5 | 179.1° | 180.0° |
| O | C7 | C8 | H1 | 180.0° | 180.0° |
| O | C7 | C8 | H2 | 173.9° | 180.0° |
| H1 | C7 | C8 | H2 | 6.1° | 0.1° |
| H5 | N2 | C2 | H9 | 0.9° | 0.2° |
