43U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.89Å | 1.94Å | |
| N1 | C10 | sing | 1.39Å | 1.36Å | |
| C10 | N2 | doub | 1.33Å | 1.46Å | Aromatic |
| C10 | N | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| N | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.35Å | |
| N4 | C11 | doub | 1.30Å | 1.37Å | Aromatic |
| O | C | sing | 1.43Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C5 | 115.0° | 119.9° |
| BR | C4 | C3 | 118.6° | 119.9° |
| N1 | C10 | N2 | 115.8° | 118.9° |
| N1 | C10 | N | 116.5° | 118.8° |
| C10 | N1 | H3 | 109.5° | 119.9° |
| C10 | N1 | H4 | 109.5° | 120.0° |
| N2 | C10 | N | 127.7° | 122.3° |
| C10 | N2 | C7 | 116.9° | 121.1° |
| C10 | N | C9 | 111.3° | 120.6° |
| C4 | C5 | C6 | 117.5° | 119.9° |
| C5 | C4 | C3 | 126.4° | 120.2° |
| C4 | C5 | H1 | 121.3° | 120.0° |
| C5 | C6 | C7 | 116.4° | 120.2° |
| C5 | C6 | C1 | 118.3° | 119.6° |
| C6 | C5 | H1 | 121.2° | 120.0° |
| N2 | C7 | C6 | 116.2° | 120.8° |
| N2 | C7 | C8 | 119.5° | 118.5° |
| C4 | C3 | C2 | 118.5° | 120.4° |
| C4 | C3 | H5 | 120.7° | 119.9° |
| N | C9 | C8 | 126.3° | 119.2° |
| N | C9 | N3 | 127.7° | 134.8° |
| C6 | C7 | C8 | 124.2° | 120.7° |
| C7 | C6 | C1 | 125.1° | 120.2° |
| C7 | C8 | C9 | 118.3° | 118.3° |
| C7 | C8 | N4 | 131.7° | 134.6° |
| C6 | C1 | C2 | 120.9° | 119.8° |
| C6 | C1 | O | 115.0° | 120.1° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C2 | C3 | H5 | 120.8° | 119.8° |
| C3 | C2 | H7 | 120.8° | 120.0° |
| C8 | C9 | N3 | 105.9° | 106.0° |
| C9 | C8 | N4 | 109.9° | 107.1° |
| C9 | N3 | C11 | 106.9° | 107.4° |
| C9 | N3 | H6 | 126.6° | 126.3° |
| C8 | N4 | C11 | 105.3° | 109.4° |
| N3 | C11 | N4 | 112.0° | 110.0° |
| N3 | C11 | H2 | 124.0° | 125.0° |
| C11 | N3 | H6 | 126.5° | 126.3° |
| C2 | C1 | O | 124.0° | 120.1° |
| C1 | C2 | H7 | 120.8° | 120.0° |
| C1 | O | C | 116.4° | 117.0° |
| N4 | C11 | H2 | 124.0° | 125.0° |
| O | C | H8 | 109.5° | 109.4° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| H3 | N1 | H4 | 109.5° | 120.0° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C5 | C3 | 178.2° | 179.7° |
| BR | C4 | C5 | C6 | 177.2° | 179.7° |
| BR | C4 | C3 | C2 | 176.9° | 179.8° |
| BR | C4 | C5 | H1 | 2.8° | 0.4° |
| BR | C4 | C3 | H5 | 3.1° | 0.3° |
| N1 | C10 | N2 | N | 178.6° | 179.7° |
| N1 | C10 | N2 | C7 | 178.0° | 180.0° |
| N1 | C10 | N | C9 | 177.2° | 179.9° |
| C10 | N1 | H3 | H4 | 120.0° | 179.9° |
| N2 | C10 | N | C9 | 1.5° | 0.2° |
| C10 | N2 | C7 | C6 | 176.8° | 179.6° |
| C10 | N2 | C7 | C8 | 0.2° | 0.3° |
| N2 | C10 | N1 | H3 | 0.0° | 0.1° |
| N2 | C10 | N1 | H4 | 120.0° | 180.0° |
| N | C10 | N2 | C7 | 0.7° | 0.3° |
| C10 | N | C9 | C8 | 1.6° | 0.0° |
| C10 | N | C9 | N3 | 175.7° | 179.8° |
| N | C10 | N1 | H3 | 178.8° | 179.6° |
| N | C10 | N1 | H4 | 58.8° | 0.3° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.1° |
| C5 | C4 | C3 | H5 | 178.7° | 180.0° |
| C5 | C6 | C7 | N2 | 29.7° | 179.9° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C6 | C7 | C1 | 174.4° | 180.0° |
| C5 | C6 | C7 | C8 | 146.8° | 0.1° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C5 | C6 | C1 | O | 174.1° | 180.0° |
| N2 | C7 | C6 | C8 | 176.5° | 179.9° |
| N2 | C7 | C6 | C1 | 144.6° | 0.1° |
| N2 | C7 | C8 | C9 | 0.1° | 0.1° |
| N2 | C7 | C8 | N4 | 176.2° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H1 | 179.0° | 180.0° |
| C4 | C3 | C2 | H7 | 179.8° | 180.0° |
| N | C9 | C8 | C7 | 1.0° | 0.0° |
| N | C9 | C8 | N3 | 177.8° | 179.9° |
| N | C9 | C8 | N4 | 178.0° | 179.9° |
| N | C9 | N3 | C11 | 177.7° | 180.0° |
| N | C9 | N3 | H6 | 2.3° | 0.1° |
| C6 | C7 | C8 | C9 | 176.4° | 179.8° |
| C6 | C7 | C8 | N4 | 0.2° | 0.1° |
| C7 | C6 | C1 | C2 | 175.6° | 180.0° |
| C7 | C6 | C1 | O | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 4.9° | 0.0° |
| C8 | C7 | C6 | C1 | 38.9° | 180.0° |
| C7 | C8 | C9 | N4 | 177.0° | 179.9° |
| C7 | C8 | C9 | N3 | 176.8° | 179.9° |
| C7 | C8 | N4 | C11 | 176.2° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | O | 174.9° | 180.0° |
| C6 | C1 | O | C | 178.0° | 180.0° |
| C1 | C6 | C5 | H1 | 179.7° | 179.9° |
| C6 | C1 | C2 | H7 | 179.0° | 179.9° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 173.9° | 180.0° |
| C8 | C9 | N3 | C11 | 0.0° | 0.2° |
| C9 | C8 | N4 | C11 | 0.3° | 0.1° |
| C8 | C9 | N3 | H6 | 180.0° | 179.9° |
| N3 | C9 | C8 | N4 | 0.2° | 0.0° |
| C9 | N3 | C11 | H6 | 180.0° | 179.9° |
| C9 | N3 | C11 | N4 | 0.2° | 0.3° |
| C9 | N3 | C11 | H2 | 179.9° | 180.0° |
| C8 | N4 | C11 | N3 | 0.3° | 0.3° |
| C8 | N4 | C11 | H2 | 179.7° | 180.0° |
| N3 | C11 | N4 | H2 | 180.0° | 179.7° |
| C2 | C1 | O | C | 6.8° | 0.1° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| O | C1 | C2 | H7 | 6.1° | 0.1° |
| C1 | O | C | H8 | 180.0° | 180.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| N4 | C11 | N3 | H6 | 179.8° | 179.8° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| H2 | C11 | N3 | H6 | 0.2° | 0.1° |
| H5 | C3 | C2 | H7 | 0.2° | 0.1° |
| H8 | C | H9 | H10 | 119.9° | 120.0° |
