42R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | sing | 1.43Å | 1.36Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.44Å | |
| C3 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.39Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.43Å | |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.51Å | |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | BR1 | sing | 1.89Å | 1.94Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C2 | 110.1° | 109.5° |
| O1 | C3 | C5 | 106.0° | 109.5° |
| O1 | C3 | C4 | 108.5° | 109.6° |
| C3 | O1 | H9 | 109.5° | 114.0° |
| C3 | C2 | N1 | 114.6° | 108.2° |
| C2 | C3 | C5 | 115.5° | 109.2° |
| C2 | C3 | C4 | 105.1° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.7° |
| C3 | C2 | H5 | 108.2° | 109.7° |
| C2 | N1 | C7 | 116.7° | 118.1° |
| C2 | N1 | C1 | 112.2° | 121.0° |
| N1 | C2 | H4 | 108.1° | 109.7° |
| N1 | C2 | H5 | 108.1° | 109.7° |
| C5 | C3 | C4 | 111.5° | 109.5° |
| C3 | C5 | O2 | 121.6° | 119.7° |
| C3 | C5 | C6 | 118.8° | 120.7° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| O2 | C5 | C6 | 119.7° | 119.6° |
| C5 | C6 | C7 | 117.1° | 120.7° |
| C5 | C6 | H10 | 121.5° | 119.7° |
| C12 | C13 | C8 | 119.7° | 119.9° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C13 | C12 | H13 | 120.2° | 119.9° |
| C12 | C13 | H14 | 120.1° | 120.0° |
| C13 | C8 | C7 | 118.2° | 120.1° |
| C13 | C8 | C9 | 120.7° | 119.7° |
| C8 | C13 | H14 | 120.1° | 120.1° |
| C7 | N1 | C1 | 131.1° | 120.9° |
| N1 | C7 | C6 | 118.0° | 119.3° |
| N1 | C7 | C8 | 122.4° | 120.3° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C12 | C11 | BR1 | 118.2° | 119.8° |
| C12 | C11 | C10 | 121.3° | 120.3° |
| C11 | C12 | H13 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.4° |
| C7 | C6 | H10 | 121.5° | 119.6° |
| C7 | C8 | C9 | 121.1° | 120.2° |
| C8 | C9 | C10 | 119.4° | 119.9° |
| C8 | C9 | H11 | 120.3° | 120.0° |
| BR1 | C11 | C10 | 120.5° | 119.9° |
| C11 | C10 | C9 | 119.4° | 120.1° |
| C11 | C10 | H12 | 120.3° | 119.9° |
| C10 | C9 | H11 | 120.3° | 120.1° |
| C9 | C10 | H12 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.8° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C2 | C5 | 120.0° | 119.9° |
| O1 | C3 | C2 | C4 | 116.7° | 120.2° |
| O1 | C3 | C2 | N1 | 159.5° | 69.4° |
| O1 | C3 | C5 | C4 | 117.9° | 120.2° |
| O1 | C3 | C5 | O2 | 50.0° | 88.2° |
| O1 | C3 | C5 | C6 | 129.5° | 91.9° |
| O1 | C3 | C2 | H4 | 79.7° | 50.3° |
| O1 | C3 | C2 | H5 | 38.8° | 170.9° |
| O1 | C3 | C4 | H6 | 180.0° | 179.9° |
| O1 | C3 | C4 | H7 | 60.0° | 59.9° |
| O1 | C3 | C4 | H8 | 60.0° | 60.2° |
| C3 | C2 | N1 | H4 | 120.8° | 119.6° |
| C3 | C2 | N1 | H5 | 120.8° | 119.7° |
| C2 | C3 | C5 | C4 | 119.8° | 119.9° |
| C2 | C3 | C5 | O2 | 172.3° | 151.9° |
| C2 | C3 | C5 | C6 | 7.3° | 28.1° |
| C3 | C2 | N1 | C7 | 53.3° | 53.2° |
| C3 | C2 | N1 | C1 | 127.0° | 127.0° |
| C3 | C2 | H4 | H5 | 117.7° | 120.6° |
| C2 | C3 | C4 | H6 | 62.2° | 59.9° |
| C2 | C3 | C4 | H7 | 177.8° | 180.0° |
| C2 | C3 | C4 | H8 | 57.8° | 60.0° |
| C2 | C3 | O1 | H9 | 145.4° | 180.0° |
| N1 | C2 | C3 | C5 | 39.5° | 50.6° |
| N1 | C2 | C3 | C4 | 83.8° | 170.4° |
| C2 | N1 | C7 | C1 | 179.6° | 179.7° |
| C2 | N1 | C7 | C6 | 32.3° | 26.9° |
| C2 | N1 | C7 | C8 | 146.6° | 152.7° |
| C2 | N1 | C1 | H1 | 180.0° | 175.0° |
| C2 | N1 | C1 | H2 | 60.0° | 65.0° |
| C2 | N1 | C1 | H3 | 60.0° | 55.0° |
| N1 | C2 | H4 | H5 | 117.6° | 120.6° |
| C3 | C5 | O2 | C6 | 179.5° | 180.0° |
| C3 | C5 | C6 | C7 | 12.4° | 1.2° |
| C5 | C3 | C2 | H4 | 160.2° | 170.2° |
| C5 | C3 | C2 | H5 | 81.3° | 69.2° |
| C5 | C3 | C4 | H6 | 63.6° | 59.8° |
| C5 | C3 | C4 | H7 | 56.4° | 60.3° |
| C5 | C3 | C4 | H8 | 176.4° | 179.7° |
| C5 | C3 | O1 | H9 | 19.8° | 60.3° |
| C3 | C5 | C6 | H10 | 167.6° | 178.7° |
| C4 | C3 | C5 | O2 | 67.9° | 32.0° |
| C4 | C3 | C5 | C6 | 112.5° | 148.0° |
| C4 | C3 | C2 | H4 | 37.0° | 69.9° |
| C4 | C3 | C2 | H5 | 155.5° | 50.7° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 119.9° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | O1 | H9 | 100.1° | 59.8° |
| O2 | C5 | C6 | C7 | 168.0° | 178.8° |
| O2 | C5 | C6 | H10 | 12.0° | 1.3° |
| C5 | C6 | C7 | N1 | 0.6° | 1.1° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.5° | 179.3° |
| C12 | C13 | C8 | H14 | 180.0° | 179.4° |
| C13 | C12 | C11 | H13 | 180.0° | 179.7° |
| C12 | C13 | C8 | C7 | 179.5° | 179.7° |
| C12 | C13 | C8 | C9 | 0.1° | 0.6° |
| C13 | C12 | C11 | BR1 | 179.7° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C13 | C8 | C7 | N1 | 89.2° | 133.3° |
| C8 | C13 | C12 | C11 | 0.1° | 0.6° |
| C13 | C8 | C7 | C6 | 89.7° | 47.1° |
| C13 | C8 | C7 | C9 | 179.4° | 179.7° |
| C13 | C8 | C9 | C10 | 0.1° | 0.2° |
| C13 | C8 | C9 | H11 | 179.9° | 179.7° |
| C8 | C13 | C12 | H13 | 179.9° | 179.7° |
| N1 | C7 | C6 | C8 | 178.9° | 179.6° |
| N1 | C7 | C8 | C9 | 91.5° | 46.4° |
| C7 | N1 | C1 | H1 | 0.4° | 5.2° |
| C7 | N1 | C1 | H2 | 120.4° | 114.8° |
| C7 | N1 | C1 | H3 | 119.6° | 125.3° |
| C7 | N1 | C2 | H4 | 174.0° | 172.8° |
| C7 | N1 | C2 | H5 | 67.5° | 66.5° |
| N1 | C7 | C6 | H10 | 179.4° | 179.0° |
| C1 | N1 | C7 | C6 | 148.1° | 153.3° |
| C1 | N1 | C7 | C8 | 33.0° | 27.1° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | N1 | C2 | H4 | 6.3° | 7.4° |
| C1 | N1 | C2 | H5 | 112.2° | 113.2° |
| C12 | C11 | BR1 | C10 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 89.7° | 133.1° |
| C7 | C8 | C9 | C10 | 179.5° | 180.0° |
| C8 | C7 | C6 | H10 | 0.6° | 0.6° |
| C7 | C8 | C9 | H11 | 0.5° | 0.0° |
| C7 | C8 | C13 | H14 | 0.5° | 0.3° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C13 | H14 | 179.9° | 180.0° |
| BR1 | C11 | C10 | C9 | 179.6° | 180.0° |
| BR1 | C11 | C10 | H12 | 0.4° | 0.0° |
| BR1 | C11 | C12 | H13 | 0.3° | 0.0° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H13 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H11 | C9 | C10 | H12 | 0.0° | 0.0° |
| H13 | C12 | C13 | H14 | 0.0° | 0.3° |
