WSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C0 | C1 | doub | 1.39Å | 1.47Å | Aromatic |
| C0 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C0 | BR2 | sing | 1.89Å | 1.89Å | |
| N0 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N0 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N0 | C12 | sing | 1.47Å | 1.48Å | |
| O0 | C13 | sing | 1.43Å | 1.48Å | |
| O0 | H13 | sing | 0.97Å | 0.94Å | |
| C1 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.09Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.47Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.47Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.45Å | Aromatic |
| C8 | H4 | sing | 1.08Å | 1.09Å | |
| C9 | C10 | sing | 1.39Å | 1.48Å | Aromatic |
| C9 | H5 | sing | 1.08Å | 1.09Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.90Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | H8 | sing | 1.09Å | 1.11Å | |
| C12 | H9 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.63Å | |
| C13 | H10 | sing | 1.09Å | 1.11Å | |
| C14 | H11 | sing | 1.09Å | 1.12Å | |
| C14 | H12 | sing | 1.09Å | 1.11Å | |
| C15 | H17 | sing | 1.09Å | 1.11Å | |
| C15 | H18 | sing | 1.09Å | 1.11Å | |
| C15 | H19 | sing | 1.09Å | 1.11Å | |
| C16 | H14 | sing | 1.09Å | 1.11Å | |
| C16 | H15 | sing | 1.09Å | 1.11Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C0 | C5 | 120.9° | 120.2° |
| C1 | C0 | BR2 | 119.6° | 119.9° |
| C0 | C1 | C2 | 121.5° | 120.6° |
| C0 | C1 | H1 | 120.2° | 119.8° |
| C5 | C0 | BR2 | 119.5° | 119.9° |
| C0 | C5 | C4 | 118.1° | 119.8° |
| C0 | C5 | H3 | 121.9° | 120.1° |
| C3 | N0 | C7 | 112.7° | 110.3° |
| C3 | N0 | C12 | 124.0° | 124.8° |
| N0 | C3 | C2 | 133.9° | 132.3° |
| N0 | C3 | C4 | 105.8° | 108.4° |
| C7 | N0 | C12 | 123.3° | 124.9° |
| N0 | C7 | C6 | 105.8° | 108.4° |
| N0 | C7 | C8 | 134.1° | 132.3° |
| N0 | C12 | C13 | 110.9° | 109.5° |
| N0 | C12 | H8 | 107.4° | 109.5° |
| N0 | C12 | H9 | 107.3° | 109.5° |
| C13 | O0 | H13 | 107.0° | 106.8° |
| O0 | C13 | C12 | 108.8° | 109.5° |
| O0 | C13 | C14 | 102.9° | 109.5° |
| O0 | C13 | H10 | 117.1° | 109.5° |
| C2 | C1 | H1 | 118.3° | 119.6° |
| C1 | C2 | C3 | 118.2° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C14 | N1 | C15 | 112.7° | 106.7° |
| C14 | N1 | C16 | 110.9° | 106.7° |
| N1 | C14 | C13 | 113.4° | 109.5° |
| N1 | C14 | H11 | 108.9° | 109.5° |
| N1 | C14 | H12 | 108.8° | 109.5° |
| C15 | N1 | C16 | 108.8° | 106.7° |
| N1 | C15 | H17 | 110.2° | 109.5° |
| N1 | C15 | H18 | 111.5° | 109.5° |
| N1 | C15 | H19 | 112.6° | 109.6° |
| N1 | C16 | H14 | 110.8° | 109.5° |
| N1 | C16 | H15 | 110.6° | 109.5° |
| N1 | C16 | H16 | 111.4° | 109.5° |
| C3 | C2 | H2 | 121.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.3° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C3 | C4 | C6 | 107.8° | 106.5° |
| C5 | C4 | C6 | 131.1° | 133.5° |
| C4 | C5 | H3 | 120.0° | 120.2° |
| C4 | C6 | C7 | 108.0° | 106.5° |
| C4 | C6 | C11 | 131.1° | 133.4° |
| C7 | C6 | C11 | 120.9° | 120.1° |
| C6 | C7 | C8 | 120.1° | 119.3° |
| C6 | C11 | C10 | 119.0° | 119.8° |
| C6 | C11 | H6 | 120.4° | 120.1° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C7 | C8 | H4 | 121.0° | 120.0° |
| C9 | C8 | H4 | 120.5° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.6° |
| C8 | C9 | H5 | 118.6° | 119.7° |
| C10 | C9 | H5 | 120.5° | 119.7° |
| C9 | C10 | C11 | 120.8° | 120.2° |
| C9 | C10 | BR1 | 121.5° | 119.9° |
| C11 | C10 | BR1 | 117.7° | 119.9° |
| C10 | C11 | H6 | 120.6° | 120.1° |
| C13 | C12 | H8 | 109.4° | 109.5° |
| C13 | C12 | H9 | 109.3° | 109.4° |
| C12 | C13 | C14 | 109.1° | 109.5° |
| C12 | C13 | H10 | 109.3° | 109.4° |
| H8 | C12 | H9 | 112.5° | 109.5° |
| C14 | C13 | H10 | 109.4° | 109.5° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H12 | 106.7° | 109.4° |
| H17 | C15 | H18 | 108.4° | 109.5° |
| H17 | C15 | H19 | 106.2° | 109.4° |
| H18 | C15 | H19 | 107.7° | 109.4° |
| H14 | C16 | H15 | 106.3° | 109.4° |
| H14 | C16 | H16 | 108.7° | 109.4° |
| H15 | C16 | H16 | 108.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C0 | C5 | BR2 | 179.8° | 179.9° |
| C0 | C1 | C2 | H1 | 179.8° | 180.0° |
| C0 | C1 | C2 | C3 | 0.3° | 0.0° |
| C0 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C0 | C5 | C4 | 0.1° | 0.1° |
| C1 | C0 | C5 | H3 | 179.3° | 180.0° |
| C5 | C0 | C1 | C2 | 0.1° | 0.1° |
| C5 | C0 | C1 | H1 | 179.8° | 179.9° |
| C0 | C5 | C4 | C3 | 0.1° | 0.0° |
| C0 | C5 | C4 | H3 | 179.2° | 179.9° |
| C0 | C5 | C4 | C6 | 180.0° | 180.0° |
| BR2 | C0 | C1 | C2 | 179.8° | 180.0° |
| BR2 | C0 | C1 | H1 | 0.0° | 0.0° |
| BR2 | C0 | C5 | C4 | 180.0° | 180.0° |
| BR2 | C0 | C5 | H3 | 0.8° | 0.1° |
| C3 | N0 | C7 | C12 | 178.5° | 179.8° |
| N0 | C3 | C2 | C1 | 179.4° | 180.0° |
| N0 | C3 | C2 | C4 | 179.8° | 180.0° |
| N0 | C3 | C2 | H2 | 0.3° | 0.1° |
| N0 | C3 | C4 | C5 | 179.6° | 180.0° |
| N0 | C3 | C4 | C6 | 0.4° | 0.0° |
| C3 | N0 | C7 | C6 | 0.4° | 0.4° |
| C3 | N0 | C7 | C8 | 178.8° | 179.7° |
| C3 | N0 | C12 | C13 | 95.7° | 90.0° |
| C3 | N0 | C12 | H8 | 23.7° | 30.0° |
| C3 | N0 | C12 | H9 | 144.9° | 150.0° |
| C7 | N0 | C3 | C2 | 179.7° | 179.8° |
| C7 | N0 | C3 | C4 | 0.5° | 0.2° |
| N0 | C7 | C6 | C4 | 0.1° | 0.3° |
| N0 | C7 | C6 | C8 | 178.7° | 179.4° |
| N0 | C7 | C6 | C11 | 180.0° | 179.8° |
| N0 | C7 | C8 | C9 | 179.7° | 179.7° |
| N0 | C7 | C8 | H4 | 3.9° | 0.5° |
| C7 | N0 | C12 | C13 | 86.0° | 90.3° |
| C7 | N0 | C12 | H8 | 154.6° | 149.7° |
| C7 | N0 | C12 | H9 | 33.4° | 29.7° |
| N0 | C12 | C13 | O0 | 95.4° | 65.0° |
| C12 | N0 | C3 | C2 | 1.3° | 0.0° |
| C12 | N0 | C3 | C4 | 179.0° | 180.0° |
| C12 | N0 | C7 | C6 | 178.9° | 179.9° |
| C12 | N0 | C7 | C8 | 2.7° | 0.5° |
| N0 | C12 | C13 | H8 | 118.2° | 120.0° |
| N0 | C12 | C13 | H9 | 118.2° | 120.0° |
| N0 | C12 | H8 | H9 | 117.9° | 120.0° |
| N0 | C12 | C13 | C14 | 153.1° | 175.0° |
| N0 | C12 | C13 | H10 | 33.6° | 55.0° |
| O0 | C13 | C14 | N1 | 39.2° | 60.0° |
| O0 | C13 | C12 | C14 | 111.5° | 120.0° |
| O0 | C13 | C12 | H10 | 128.9° | 120.0° |
| O0 | C13 | C12 | H8 | 146.4° | 175.0° |
| O0 | C13 | C12 | H9 | 22.8° | 55.0° |
| O0 | C13 | C14 | H10 | 125.1° | 120.0° |
| O0 | C13 | C14 | H11 | 82.6° | 180.0° |
| O0 | C13 | C14 | H12 | 160.8° | 60.0° |
| H13 | O0 | C13 | C12 | 97.0° | 60.0° |
| H13 | O0 | C13 | C14 | 147.4° | 60.0° |
| H13 | O0 | C13 | H10 | 27.4° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| C14 | N1 | C15 | C16 | 123.4° | 113.7° |
| N1 | C14 | C13 | C12 | 76.2° | 180.0° |
| N1 | C14 | C13 | H11 | 121.8° | 120.1° |
| N1 | C14 | C13 | H12 | 121.7° | 120.0° |
| N1 | C14 | C13 | H10 | 164.3° | 60.1° |
| N1 | C14 | H11 | H12 | 117.3° | 120.0° |
| C14 | N1 | C15 | H17 | 5.3° | 180.0° |
| C14 | N1 | C15 | H18 | 125.8° | 60.0° |
| C14 | N1 | C15 | H19 | 113.1° | 59.9° |
| C14 | N1 | C16 | H14 | 28.8° | 66.2° |
| C14 | N1 | C16 | H15 | 146.5° | 173.8° |
| C14 | N1 | C16 | H16 | 92.3° | 53.8° |
| C15 | N1 | C14 | C13 | 135.7° | 170.0° |
| C15 | N1 | C14 | H11 | 102.2° | 70.0° |
| C15 | N1 | C14 | H12 | 13.8° | 50.0° |
| N1 | C15 | H17 | H18 | 122.3° | 120.0° |
| N1 | C15 | H17 | H19 | 122.3° | 120.1° |
| N1 | C15 | H18 | H19 | 124.0° | 120.1° |
| C15 | N1 | C16 | H14 | 95.7° | 180.0° |
| C15 | N1 | C16 | H15 | 22.0° | 60.1° |
| C15 | N1 | C16 | H16 | 143.2° | 60.0° |
| C16 | N1 | C14 | C13 | 102.0° | 76.3° |
| C16 | N1 | C14 | H11 | 20.1° | 43.8° |
| C16 | N1 | C14 | H12 | 136.0° | 163.7° |
| C16 | N1 | C15 | H17 | 128.8° | 66.2° |
| C16 | N1 | C15 | H18 | 110.8° | 173.7° |
| C16 | N1 | C15 | H19 | 10.4° | 53.8° |
| N1 | C16 | H14 | H15 | 120.2° | 120.0° |
| N1 | C16 | H14 | H16 | 122.8° | 120.1° |
| N1 | C16 | H15 | H16 | 122.7° | 120.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C6 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.3° | 179.9° |
| C3 | C4 | C6 | C7 | 0.2° | 0.2° |
| C3 | C4 | C6 | C11 | 179.7° | 180.0° |
| C5 | C4 | C6 | C7 | 179.9° | 179.8° |
| C5 | C4 | C6 | C11 | 0.3° | 0.0° |
| C6 | C4 | C5 | H3 | 0.8° | 0.1° |
| C4 | C6 | C7 | C11 | 179.9° | 179.9° |
| C4 | C6 | C7 | C8 | 178.8° | 179.8° |
| C4 | C6 | C11 | C10 | 179.4° | 180.0° |
| C4 | C6 | C11 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.4° |
| C6 | C7 | C8 | H4 | 177.8° | 179.8° |
| C7 | C6 | C11 | C10 | 0.7° | 0.2° |
| C7 | C6 | C11 | H6 | 179.9° | 179.8° |
| C11 | C6 | C7 | C8 | 1.3° | 0.4° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C6 | C11 | C10 | H6 | 179.4° | 180.0° |
| C6 | C11 | C10 | BR1 | 179.8° | 180.0° |
| C7 | C8 | C9 | H4 | 176.4° | 179.8° |
| C7 | C8 | C9 | C10 | 1.0° | 0.2° |
| C7 | C8 | C9 | H5 | 176.7° | 179.8° |
| C8 | C9 | C10 | H5 | 177.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | BR1 | 179.9° | 180.0° |
| H4 | C8 | C9 | C10 | 177.4° | 179.9° |
| H4 | C8 | C9 | H5 | 0.3° | 0.0° |
| C9 | C10 | C11 | BR1 | 179.5° | 179.9° |
| C9 | C10 | C11 | H6 | 179.7° | 180.0° |
| H5 | C9 | C10 | C11 | 177.2° | 180.0° |
| H5 | C9 | C10 | BR1 | 2.3° | 0.0° |
| BR1 | C10 | C11 | H6 | 0.8° | 0.1° |
| C13 | C12 | H8 | H9 | 121.7° | 120.0° |
| C12 | C13 | C14 | H10 | 119.5° | 120.0° |
| C12 | C13 | C14 | H11 | 162.0° | 60.0° |
| C12 | C13 | C14 | H12 | 45.4° | 60.0° |
| H8 | C12 | C13 | C14 | 34.9° | 55.0° |
| H8 | C12 | C13 | H10 | 84.7° | 65.0° |
| H9 | C12 | C13 | C14 | 88.7° | 65.0° |
| H9 | C12 | C13 | H10 | 151.7° | 175.0° |
| C13 | C14 | H11 | H12 | 118.2° | 120.0° |
| H10 | C13 | C14 | H11 | 42.5° | 60.0° |
| H10 | C13 | C14 | H12 | 74.1° | 180.0° |
| H17 | C15 | H18 | H19 | 114.5° | 119.9° |
| H14 | C16 | H15 | H16 | 116.9° | 119.9° |
