W50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C3 | sing | 1.89Å | 1.78Å | |
| C2 | C1 | doub | 1.38Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.31Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.30Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.33Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.29Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.35Å | |
| O | C6 | sing | 1.43Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| O1 | C7 | sing | 1.43Å | 1.36Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.55Å | 1.50Å | |
| C12 | N | sing | 1.48Å | 1.53Å | |
| C11 | C10 | sing | 1.55Å | 1.54Å | |
| C8 | N | sing | 1.47Å | 1.50Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| N | C9 | sing | 1.47Å | 1.51Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C3 | C2 | 115.7° | 120.0° |
| BR | C3 | C4 | 121.4° | 120.1° |
| C1 | C2 | C3 | 117.7° | 120.0° |
| C2 | C1 | C | 121.2° | 120.1° |
| C2 | C1 | H7 | 119.4° | 119.9° |
| C1 | C2 | H11 | 121.2° | 120.0° |
| C2 | C3 | C4 | 122.6° | 119.9° |
| C3 | C2 | H11 | 121.1° | 120.0° |
| C1 | C | C5 | 120.1° | 120.1° |
| C | C1 | H7 | 119.4° | 120.0° |
| C1 | C | H12 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | O | 122.0° | 120.0° |
| C | C5 | C4 | 119.1° | 119.9° |
| C | C5 | H8 | 120.5° | 120.1° |
| C5 | C | H12 | 119.9° | 119.9° |
| C5 | C4 | O | 118.7° | 120.1° |
| C4 | C5 | H8 | 120.5° | 120.0° |
| C4 | O | C6 | 117.5° | 116.9° |
| O | C6 | C7 | 106.3° | 109.4° |
| O | C6 | H9 | 110.3° | 109.5° |
| O | C6 | H10 | 110.3° | 109.5° |
| C6 | C7 | O1 | 117.0° | 109.5° |
| C6 | C7 | C8 | 106.1° | 109.5° |
| C6 | C7 | H1 | 109.5° | 109.5° |
| C7 | C6 | H9 | 110.2° | 109.5° |
| C7 | C6 | H10 | 110.2° | 109.5° |
| O1 | C7 | C8 | 100.7° | 109.5° |
| O1 | C7 | H1 | 112.5° | 109.5° |
| C7 | O1 | H6 | 109.5° | 113.9° |
| C7 | C8 | N | 112.5° | 109.5° |
| C8 | C7 | H1 | 110.4° | 109.5° |
| C7 | C8 | H2 | 108.7° | 109.5° |
| C7 | C8 | H3 | 108.7° | 109.4° |
| C11 | C12 | N | 102.0° | 104.8° |
| C12 | C11 | C10 | 102.4° | 101.7° |
| C11 | C12 | H14 | 111.3° | 110.4° |
| C11 | C12 | H15 | 111.3° | 110.4° |
| C12 | C11 | H16 | 111.2° | 111.0° |
| C12 | C11 | H17 | 111.2° | 111.0° |
| C12 | N | C8 | 118.8° | 111.0° |
| C12 | N | C9 | 108.3° | 108.6° |
| N | C12 | H14 | 111.3° | 110.4° |
| N | C12 | H15 | 111.3° | 110.3° |
| C11 | C10 | C9 | 106.2° | 102.9° |
| C10 | C11 | H16 | 111.2° | 110.9° |
| C10 | C11 | H17 | 111.2° | 111.0° |
| C11 | C10 | H18 | 110.2° | 110.7° |
| C11 | C10 | H19 | 110.3° | 110.7° |
| C8 | N | C9 | 114.1° | 111.0° |
| N | C8 | H2 | 108.7° | 109.4° |
| N | C8 | H3 | 108.7° | 109.5° |
| C10 | C9 | N | 104.0° | 107.4° |
| C10 | C9 | H4 | 110.8° | 109.8° |
| C10 | C9 | H5 | 110.8° | 109.9° |
| C9 | C10 | H18 | 110.3° | 110.6° |
| C9 | C10 | H19 | 110.3° | 110.9° |
| N | C9 | H4 | 110.8° | 109.9° |
| N | C9 | H5 | 110.8° | 109.9° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.9° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 110.4° |
| H16 | C11 | H17 | 109.5° | 110.9° |
| H18 | C10 | H19 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C3 | C2 | C1 | 170.0° | 179.7° |
| BR | C3 | C2 | C4 | 173.6° | 179.3° |
| BR | C3 | C4 | C5 | 171.8° | 179.9° |
| BR | C3 | C4 | O | 5.9° | 0.5° |
| BR | C3 | C2 | H11 | 10.0° | 0.2° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | C | H7 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 3.6° | 0.4° |
| C2 | C1 | C | C5 | 0.8° | 0.3° |
| C2 | C1 | C | H12 | 179.2° | 179.7° |
| C3 | C2 | C1 | C | 2.4° | 0.1° |
| C2 | C3 | C4 | C5 | 1.5° | 0.7° |
| C2 | C3 | C4 | O | 179.2° | 179.8° |
| C3 | C2 | C1 | H7 | 177.5° | 179.7° |
| C1 | C | C5 | H12 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 3.0° | 0.0° |
| C1 | C | C5 | H8 | 177.0° | 179.9° |
| C | C1 | C2 | H11 | 177.6° | 180.0° |
| C3 | C4 | C5 | C | 1.8° | 0.5° |
| C3 | C4 | C5 | O | 177.8° | 179.5° |
| C3 | C4 | O | C6 | 160.6° | 179.5° |
| C3 | C4 | C5 | H8 | 178.2° | 179.5° |
| C4 | C3 | C2 | H11 | 176.4° | 179.5° |
| C | C5 | C4 | H8 | 180.0° | 179.9° |
| C | C5 | C4 | O | 175.9° | 180.0° |
| C5 | C | C1 | H7 | 179.2° | 180.0° |
| C5 | C4 | O | C6 | 17.1° | 0.0° |
| C4 | C5 | C | H12 | 177.1° | 180.0° |
| C4 | O | C6 | C7 | 89.4° | 180.0° |
| O | C4 | C5 | H8 | 4.1° | 0.1° |
| C4 | O | C6 | H9 | 151.2° | 60.0° |
| C4 | O | C6 | H10 | 30.1° | 60.0° |
| O | C6 | C7 | H9 | 119.5° | 120.0° |
| O | C6 | C7 | H10 | 119.5° | 120.0° |
| O | C6 | C7 | O1 | 56.1° | 65.0° |
| O | C6 | C7 | C8 | 167.4° | 175.0° |
| O | C6 | C7 | H1 | 73.4° | 55.0° |
| O | C6 | H9 | H10 | 121.5° | 120.0° |
| C6 | C7 | O1 | C8 | 114.4° | 120.0° |
| C6 | C7 | O1 | H1 | 128.1° | 120.0° |
| C6 | C7 | C8 | H1 | 118.6° | 120.0° |
| C6 | C7 | C8 | N | 49.9° | 180.0° |
| C6 | C7 | C8 | H2 | 70.5° | 60.0° |
| C6 | C7 | C8 | H3 | 170.4° | 60.0° |
| C6 | C7 | O1 | H6 | 180.0° | 60.0° |
| C7 | C6 | H9 | H10 | 121.4° | 120.0° |
| O1 | C7 | C8 | H1 | 119.0° | 120.0° |
| O1 | C7 | C8 | N | 72.4° | 60.0° |
| O1 | C7 | C8 | H2 | 167.1° | 60.0° |
| O1 | C7 | C8 | H3 | 48.0° | 180.0° |
| O1 | C7 | C6 | H9 | 63.4° | 175.0° |
| O1 | C7 | C6 | H10 | 175.6° | 55.0° |
| C7 | C8 | N | C12 | 24.4° | 69.2° |
| C7 | C8 | N | H2 | 120.5° | 120.0° |
| C7 | C8 | N | H3 | 120.4° | 120.0° |
| C7 | C8 | N | C9 | 105.4° | 169.9° |
| C7 | C8 | H2 | H3 | 118.6° | 120.0° |
| C8 | C7 | O1 | H6 | 65.6° | 60.0° |
| C8 | C7 | C6 | H9 | 47.9° | 55.0° |
| C8 | C7 | C6 | H10 | 73.1° | 65.0° |
| C11 | C12 | N | H14 | 118.8° | 119.0° |
| C11 | C12 | N | H15 | 118.8° | 118.8° |
| C12 | C11 | C10 | H16 | 118.9° | 118.0° |
| C12 | C11 | C10 | H17 | 118.9° | 118.2° |
| C11 | C12 | N | C8 | 163.4° | 146.3° |
| C12 | C11 | C10 | C9 | 36.8° | 35.5° |
| C11 | C12 | N | C9 | 31.1° | 24.0° |
| C11 | C12 | H14 | H15 | 123.5° | 122.3° |
| C12 | C11 | H16 | H17 | 123.3° | 123.9° |
| C12 | C11 | C10 | H18 | 156.3° | 82.8° |
| C12 | C11 | C10 | H19 | 82.7° | 154.0° |
| N | C12 | C11 | C10 | 40.4° | 36.9° |
| C12 | N | C8 | C9 | 129.8° | 120.9° |
| C12 | N | C9 | C10 | 8.4° | 1.0° |
| C12 | N | C8 | H2 | 144.8° | 50.9° |
| C12 | N | C8 | H3 | 96.1° | 170.9° |
| C12 | N | C9 | H4 | 127.5° | 118.4° |
| C12 | N | C9 | H5 | 110.7° | 120.5° |
| N | C12 | H14 | H15 | 123.5° | 122.2° |
| N | C12 | C11 | H16 | 78.5° | 81.0° |
| N | C12 | C11 | H17 | 159.3° | 155.2° |
| C11 | C10 | C9 | H18 | 119.5° | 118.3° |
| C11 | C10 | C9 | H19 | 119.5° | 118.4° |
| C11 | C10 | C9 | N | 17.2° | 22.1° |
| C11 | C10 | C9 | H4 | 101.9° | 141.6° |
| C11 | C10 | C9 | H5 | 136.3° | 97.4° |
| C10 | C11 | C12 | H14 | 78.4° | 155.9° |
| C10 | C11 | C12 | H15 | 159.2° | 81.8° |
| C10 | C11 | H16 | H17 | 123.3° | 123.8° |
| C11 | C10 | H18 | H19 | 121.5° | 123.2° |
| C8 | N | C9 | C10 | 143.2° | 123.3° |
| N | C8 | C7 | H1 | 168.6° | 60.0° |
| N | C8 | H2 | H3 | 118.6° | 120.0° |
| C8 | N | C9 | H4 | 97.7° | 3.9° |
| C8 | N | C9 | H5 | 24.1° | 117.2° |
| C8 | N | C12 | H14 | 44.6° | 94.7° |
| C8 | N | C12 | H15 | 77.8° | 27.6° |
| C10 | C9 | N | H4 | 119.1° | 119.4° |
| C10 | C9 | N | H5 | 119.1° | 119.5° |
| C10 | C9 | H4 | H5 | 122.5° | 121.0° |
| C9 | C10 | C11 | H16 | 82.1° | 82.6° |
| C9 | C10 | C11 | H17 | 155.7° | 153.7° |
| C9 | C10 | H18 | H19 | 121.5° | 123.4° |
| C9 | N | C8 | H2 | 15.1° | 70.0° |
| C9 | N | C8 | H3 | 134.2° | 50.0° |
| N | C9 | H4 | H5 | 122.5° | 121.1° |
| C9 | N | C12 | H14 | 87.7° | 143.0° |
| C9 | N | C12 | H15 | 149.9° | 94.7° |
| N | C9 | C10 | H18 | 136.7° | 96.1° |
| N | C9 | C10 | H19 | 102.2° | 140.5° |
| H1 | C7 | C8 | H2 | 48.1° | NaN° |
| H1 | C7 | C8 | H3 | 71.0° | 60.0° |
| H1 | C7 | O1 | H6 | 51.9° | 180.0° |
| H1 | C7 | C6 | H9 | 167.1° | 65.0° |
| H1 | C7 | C6 | H10 | 46.1° | 175.0° |
| H4 | C9 | C10 | H18 | 17.6° | 23.3° |
| H4 | C9 | C10 | H19 | 138.6° | 100.1° |
| H5 | C9 | C10 | H18 | 104.2° | 144.3° |
| H5 | C9 | C10 | H19 | 16.9° | 21.0° |
| H7 | C1 | C2 | H11 | 2.5° | 0.3° |
| H7 | C1 | C | H12 | 0.7° | 0.1° |
| H8 | C5 | C | H12 | 2.9° | 0.0° |
| H14 | C12 | C11 | H16 | 162.7° | 37.9° |
| H14 | C12 | C11 | H17 | 40.5° | 85.9° |
| H15 | C12 | C11 | H16 | 40.3° | 160.3° |
| H15 | C12 | C11 | H17 | 81.9° | 36.5° |
| H16 | C11 | C10 | H18 | 37.4° | 159.2° |
| H16 | C11 | C10 | H19 | 158.4° | 36.0° |
| H17 | C11 | C10 | H18 | 84.8° | 35.5° |
| H17 | C11 | C10 | H19 | 36.2° | 87.8° |
