XMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | sing | 1.47Å | 1.53Å | Aromatic |
| C7 | C11 | doub | 1.34Å | 1.30Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.49Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| N1 | C11 | sing | 1.38Å | 1.29Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | CL | sing | 1.74Å | 1.49Å | |
| C10 | C13 | doub | 1.38Å | 1.54Å | Aromatic |
| C13 | BR | sing | 1.89Å | 1.45Å | |
| C13 | C14 | sing | 1.39Å | 1.27Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.30Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO2 | 105.0° | 106.8° |
| O2 | C2 | C3 | 105.1° | 109.7° |
| O2 | C2 | C1 | 111.4° | 109.5° |
| O2 | C2 | H2 | 111.6° | 109.5° |
| C3 | C2 | C1 | 110.7° | 109.0° |
| C3 | C2 | H2 | 112.2° | 109.5° |
| C2 | C3 | O3 | 110.9° | 109.6° |
| C2 | C3 | C4 | 106.6° | 108.6° |
| C2 | C3 | H3 | 110.1° | 109.6° |
| C1 | C2 | H2 | 105.9° | 109.5° |
| C2 | C1 | O5 | 110.0° | 109.8° |
| C2 | C1 | O1 | 103.2° | 109.3° |
| C2 | C1 | H1 | 113.8° | 109.4° |
| O3 | C3 | C4 | 108.5° | 109.7° |
| O3 | C3 | H3 | 108.3° | 109.6° |
| C3 | O3 | HO3 | 110.9° | 106.8° |
| C4 | C3 | H3 | 112.4° | 109.7° |
| C3 | C4 | O4 | 112.2° | 109.5° |
| C3 | C4 | C5 | 113.4° | 109.0° |
| C3 | C4 | H4 | 103.7° | 109.5° |
| O4 | C4 | C5 | 106.2° | 109.6° |
| O4 | C4 | H4 | 111.3° | 109.6° |
| C4 | O4 | HO4 | 112.2° | 106.8° |
| C5 | C4 | H4 | 110.0° | 109.6° |
| C4 | C5 | O5 | 114.5° | 109.7° |
| C4 | C5 | C6 | 99.0° | 109.4° |
| C4 | C5 | H5 | 112.2° | 109.4° |
| O5 | C5 | C6 | 106.5° | 109.4° |
| O5 | C5 | H5 | 105.4° | 109.4° |
| C5 | O5 | C1 | 119.2° | 107.6° |
| C6 | C5 | H5 | 119.6° | 109.5° |
| C5 | C6 | O6 | 109.0° | 109.5° |
| C5 | C6 | H61 | 112.4° | 109.5° |
| C5 | C6 | H62 | 112.4° | 109.5° |
| O5 | C1 | O1 | 111.4° | 109.4° |
| O5 | C1 | H1 | 106.0° | 109.4° |
| O6 | C6 | H61 | 112.4° | 109.5° |
| O6 | C6 | H62 | 112.4° | 109.4° |
| C6 | O6 | HO6 | 109.0° | 106.8° |
| H61 | C6 | H62 | 98.1° | 109.5° |
| O1 | C1 | H1 | 112.5° | 109.4° |
| C1 | O1 | C7 | 136.2° | 106.8° |
| O1 | C7 | C8 | 127.1° | 126.5° |
| O1 | C7 | C11 | 137.3° | 126.5° |
| C8 | C7 | C11 | 95.5° | 107.0° |
| C7 | C8 | C9 | 103.1° | 106.2° |
| C7 | C8 | C10 | 133.4° | 133.9° |
| C7 | C11 | N1 | 134.4° | 109.8° |
| C7 | C11 | H11 | 113.1° | 125.1° |
| C9 | C8 | C10 | 123.5° | 120.0° |
| C8 | C9 | N1 | 112.2° | 107.2° |
| C8 | C9 | C12 | 116.2° | 119.4° |
| C8 | C10 | CL | 118.9° | 120.2° |
| C8 | C10 | C13 | 117.1° | 119.6° |
| N1 | C9 | C12 | 131.6° | 133.3° |
| C9 | N1 | C11 | 94.7° | 109.8° |
| C9 | N1 | HN1 | 135.9° | 125.1° |
| C9 | C12 | C14 | 107.3° | 120.0° |
| C9 | C12 | H12 | 129.9° | 120.0° |
| C11 | N1 | HN1 | 129.4° | 125.1° |
| N1 | C11 | H11 | 112.4° | 125.1° |
| CL | C10 | C13 | 124.0° | 120.2° |
| C10 | C13 | BR | 132.7° | 119.8° |
| C10 | C13 | C14 | 102.2° | 120.3° |
| BR | C13 | C14 | 125.0° | 119.8° |
| C13 | C14 | C12 | 153.7° | 120.6° |
| C13 | C14 | H14 | 100.2° | 119.6° |
| C12 | C14 | H14 | 106.1° | 119.7° |
| C14 | C12 | H12 | 122.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C1 | 120.4° | 119.9° |
| O2 | C2 | C3 | H2 | 121.4° | 120.2° |
| O2 | C2 | C1 | H2 | 121.5° | 120.1° |
| O2 | C2 | C3 | O3 | 59.2° | 53.7° |
| O2 | C2 | C3 | C4 | 58.7° | 66.2° |
| O2 | C2 | C3 | H3 | 179.1° | 174.1° |
| O2 | C2 | C1 | O5 | 59.3° | 58.7° |
| O2 | C2 | C1 | O1 | 178.4° | 178.8° |
| O2 | C2 | C1 | H1 | 59.4° | 61.4° |
| HO2 | O2 | C2 | C3 | 180.0° | 179.6° |
| HO2 | O2 | C2 | C1 | 60.0° | 60.0° |
| HO2 | O2 | C2 | H2 | 58.1° | 60.1° |
| C3 | C2 | C1 | H2 | 121.9° | 119.8° |
| C2 | C3 | O3 | C4 | 116.8° | 119.1° |
| C2 | C3 | O3 | H3 | 120.9° | 120.4° |
| C2 | C3 | C4 | H3 | 120.7° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 175.1° | 173.7° |
| C2 | C3 | C4 | C5 | 54.8° | 53.8° |
| C2 | C3 | C4 | H4 | 64.6° | 66.1° |
| C3 | C2 | C1 | O5 | 57.2° | 61.3° |
| C3 | C2 | C1 | O1 | 61.8° | 58.8° |
| C3 | C2 | C1 | H1 | 176.0° | 178.6° |
| C1 | C2 | C3 | O3 | 179.7° | 173.6° |
| C1 | C2 | C3 | C4 | 61.7° | 53.8° |
| C1 | C2 | C3 | H3 | 60.5° | 66.0° |
| C2 | C1 | O5 | C5 | 45.9° | 67.6° |
| C2 | C1 | O5 | O1 | 113.9° | 120.0° |
| C2 | C1 | O5 | H1 | 123.5° | 120.1° |
| C2 | C1 | O1 | H1 | 123.1° | 119.8° |
| C2 | C1 | O1 | C7 | 167.3° | 169.7° |
| H2 | C2 | C3 | O3 | 62.2° | 66.5° |
| H2 | C2 | C3 | C4 | 179.9° | 173.6° |
| H2 | C2 | C3 | H3 | 57.7° | 53.9° |
| H2 | C2 | C1 | O5 | 179.2° | 178.9° |
| H2 | C2 | C1 | O1 | 60.1° | 61.1° |
| H2 | C2 | C1 | H1 | 62.1° | 58.8° |
| O3 | C3 | C4 | H3 | 119.8° | 120.5° |
| O3 | C3 | C4 | O4 | 65.3° | 66.5° |
| O3 | C3 | C4 | C5 | 174.3° | 173.6° |
| O3 | C3 | C4 | H4 | 54.9° | 53.6° |
| C4 | C3 | O3 | HO3 | 63.2° | 179.2° |
| C3 | C4 | O4 | C5 | 124.5° | 119.5° |
| C3 | C4 | O4 | H4 | 115.8° | 120.2° |
| C3 | C4 | C5 | H4 | 115.7° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | O5 | 43.9° | 61.3° |
| C3 | C4 | C5 | C6 | 156.8° | 178.6° |
| C3 | C4 | C5 | H5 | 76.1° | 58.7° |
| H3 | C3 | O3 | HO3 | 59.1° | 60.3° |
| H3 | C3 | C4 | O4 | 54.4° | 53.9° |
| H3 | C3 | C4 | C5 | 65.9° | 65.9° |
| H3 | C3 | C4 | H4 | 174.7° | 174.1° |
| O4 | C4 | C5 | H4 | 120.6° | 120.3° |
| O4 | C4 | C5 | O5 | 167.7° | 178.8° |
| O4 | C4 | C5 | C6 | 79.5° | 58.8° |
| O4 | C4 | C5 | H5 | 47.6° | 61.2° |
| C5 | C4 | O4 | HO4 | 55.5° | 179.5° |
| C4 | C5 | O5 | C6 | 108.3° | 120.1° |
| C4 | C5 | O5 | H5 | 123.7° | 120.0° |
| C4 | C5 | C6 | H5 | 121.9° | 119.9° |
| C4 | C5 | O5 | C1 | 39.9° | 67.6° |
| C4 | C5 | C6 | O6 | 175.6° | 174.8° |
| C4 | C5 | C6 | H61 | 59.2° | 65.1° |
| C4 | C5 | C6 | H62 | 50.3° | 54.9° |
| H4 | C4 | O4 | HO4 | 64.3° | 60.1° |
| H4 | C4 | C5 | O5 | 71.7° | 58.6° |
| H4 | C4 | C5 | C6 | 41.1° | 61.5° |
| H4 | C4 | C5 | H5 | 168.2° | 178.6° |
| O5 | C5 | C6 | H5 | 119.0° | 119.8° |
| O5 | C5 | C6 | O6 | 56.5° | 64.9° |
| O5 | C5 | C6 | H61 | 178.2° | 55.1° |
| O5 | C5 | C6 | H62 | 68.7° | 175.2° |
| C5 | O5 | C1 | O1 | 67.9° | 52.4° |
| C5 | O5 | C1 | H1 | 169.4° | 172.3° |
| C6 | C5 | O5 | C1 | 148.2° | 172.3° |
| C5 | C6 | O6 | H61 | 125.2° | 120.1° |
| C5 | C6 | O6 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 118.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | O5 | C1 | 83.8° | 52.4° |
| H5 | C5 | C6 | O6 | 62.5° | 54.9° |
| H5 | C5 | C6 | H61 | 62.7° | 175.0° |
| H5 | C5 | C6 | H62 | 172.3° | 65.0° |
| O5 | C1 | O1 | H1 | 118.9° | 119.9° |
| O5 | C1 | O1 | C7 | 74.7° | 70.0° |
| O6 | C6 | H61 | H62 | 118.3° | 119.9° |
| H61 | C6 | O6 | HO6 | 54.8° | 59.9° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.1° |
| C1 | O1 | C7 | C8 | 148.3° | 179.7° |
| C1 | O1 | C7 | C11 | 36.2° | 0.0° |
| H1 | C1 | O1 | C7 | 44.2° | 49.9° |
| O1 | C7 | C8 | C11 | 177.0° | 179.8° |
| O1 | C7 | C8 | C9 | 178.1° | 179.9° |
| O1 | C7 | C8 | C10 | 1.4° | 0.6° |
| O1 | C7 | C11 | N1 | 178.2° | 180.0° |
| O1 | C7 | C11 | H11 | 1.8° | 0.1° |
| C7 | C8 | C9 | C10 | 179.6° | 179.3° |
| C7 | C8 | C9 | N1 | 0.8° | 0.4° |
| C7 | C8 | C9 | C12 | 180.0° | 179.9° |
| C8 | C7 | C11 | N1 | 1.7° | 0.2° |
| C8 | C7 | C11 | H11 | 178.3° | 179.8° |
| C7 | C8 | C10 | CL | 0.1° | 0.6° |
| C7 | C8 | C10 | C13 | 179.3° | 179.6° |
| C11 | C7 | C8 | C9 | 1.2° | 0.4° |
| C11 | C7 | C8 | C10 | 178.4° | 179.6° |
| C7 | C11 | N1 | C9 | 1.2° | 0.0° |
| C7 | C11 | N1 | H11 | 180.0° | 180.0° |
| C7 | C11 | N1 | HN1 | 178.8° | 180.0° |
| C8 | C9 | N1 | C12 | 179.0° | 179.7° |
| C8 | C9 | N1 | C11 | 0.0° | 0.3° |
| C8 | C9 | N1 | HN1 | 179.9° | 179.7° |
| C9 | C8 | C10 | CL | 179.6° | 179.8° |
| C9 | C8 | C10 | C13 | 0.2° | 0.5° |
| C8 | C9 | C12 | C14 | 0.4° | 0.3° |
| C8 | C9 | C12 | H12 | 179.7° | 179.8° |
| C10 | C8 | C9 | N1 | 178.8° | 179.7° |
| C10 | C8 | C9 | C12 | 0.3° | 0.5° |
| C8 | C10 | CL | C13 | 179.3° | 179.7° |
| C8 | C10 | C13 | BR | 178.0° | 179.8° |
| C8 | C10 | C13 | C14 | 0.5° | 0.2° |
| C9 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C9 | N1 | C11 | H11 | 178.7° | 179.9° |
| N1 | C9 | C12 | C14 | 178.6° | 179.9° |
| N1 | C9 | C12 | H12 | 1.4° | 0.1° |
| C12 | C9 | N1 | C11 | 179.0° | 180.0° |
| C12 | C9 | N1 | HN1 | 1.0° | 0.0° |
| C9 | C12 | C14 | C13 | 0.4° | 0.0° |
| C9 | C12 | C14 | H12 | 180.0° | 180.0° |
| C9 | C12 | C14 | H14 | 179.6° | 180.0° |
| HN1 | N1 | C11 | H11 | 1.2° | 0.0° |
| CL | C10 | C13 | BR | 2.7° | 0.0° |
| CL | C10 | C13 | C14 | 179.9° | 180.0° |
| C10 | C13 | BR | C14 | 177.0° | 180.0° |
| C10 | C13 | C14 | C12 | 0.8° | 0.0° |
| C10 | C13 | C14 | H14 | 179.2° | 180.0° |
| BR | C13 | C14 | C12 | 178.5° | 180.0° |
| BR | C13 | C14 | H14 | 1.4° | 0.0° |
| C13 | C14 | C12 | H14 | 180.0° | 180.0° |
| C13 | C14 | C12 | H12 | 179.6° | 180.0° |
| H14 | C14 | C12 | H12 | 0.4° | 0.0° |
