WK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C11 | sing | 1.51Å | 1.50Å | |
| C1 | C17 | sing | 1.52Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C12 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N14 | sing | 1.45Å | 1.49Å | |
| C10 | N14 | sing | 1.45Å | 1.50Å | |
| C10 | C17 | sing | 1.53Å | 1.53Å | |
| C11 | O15 | doub | 1.21Å | 1.28Å | |
| C11 | O16 | sing | 1.34Å | 1.29Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.40Å | |
| C13 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | BR22 | sing | 1.89Å | 1.96Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.10Å | 1.10Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.10Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 112.1° | 109.5° |
| C2 | C1 | C17 | 112.2° | 109.2° |
| C1 | C2 | C3 | 113.9° | 108.0° |
| C1 | C2 | C12 | 113.1° | 111.0° |
| C2 | C1 | H1 | 107.2° | 109.1° |
| C1 | C2 | H2 | 105.4° | 109.0° |
| C11 | C1 | C17 | 110.1° | 109.6° |
| C1 | C11 | O15 | 118.9° | 120.0° |
| C1 | C11 | O16 | 118.7° | 120.0° |
| C11 | C1 | H1 | 107.8° | 109.2° |
| C1 | C17 | C10 | 115.7° | 110.4° |
| C17 | C1 | H1 | 107.3° | 110.3° |
| C1 | C17 | H14 | 107.9° | 109.7° |
| C1 | C17 | H15 | 107.9° | 109.4° |
| C3 | C2 | C12 | 112.2° | 111.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | C8 | 120.9° | 120.0° |
| C3 | C2 | H2 | 105.6° | 108.4° |
| C2 | C12 | C13 | 119.5° | 121.8° |
| C2 | C12 | C20 | 120.0° | 119.3° |
| C12 | C2 | H2 | 105.7° | 109.4° |
| C4 | C3 | C8 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | H3 | 120.5° | 120.0° |
| C3 | C8 | C7 | 121.3° | 120.0° |
| C3 | C8 | H7 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H3 | 120.5° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | H5 | 119.4° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C7 | C6 | H5 | 119.5° | 120.0° |
| C6 | C7 | H6 | 120.7° | 120.0° |
| C8 | C7 | H6 | 120.6° | 120.0° |
| C7 | C8 | H7 | 119.4° | 120.0° |
| C9 | N14 | C10 | 109.2° | 116.7° |
| C9 | N14 | C13 | 118.6° | 116.2° |
| N14 | C9 | H8 | 109.5° | 109.5° |
| N14 | C9 | H9 | 109.5° | 109.4° |
| N14 | C9 | H10 | 109.5° | 109.5° |
| N14 | C10 | C17 | 109.7° | 110.2° |
| C10 | N14 | C13 | 122.7° | 118.0° |
| N14 | C10 | H11 | 109.4° | 110.4° |
| N14 | C10 | H12 | 109.4° | 109.8° |
| C17 | C10 | H11 | 109.4° | 109.5° |
| C17 | C10 | H12 | 109.4° | 109.5° |
| C10 | C17 | H14 | 107.9° | 110.0° |
| C10 | C17 | H15 | 107.9° | 109.0° |
| O15 | C11 | O16 | 122.4° | 120.0° |
| C11 | O16 | H13 | 109.5° | 117.0° |
| C13 | C12 | C20 | 120.5° | 118.9° |
| C12 | C13 | N14 | 118.3° | 124.9° |
| C12 | C13 | C19 | 120.4° | 119.5° |
| C12 | C20 | C21 | 119.8° | 121.2° |
| C12 | C20 | H18 | 120.1° | 122.6° |
| N14 | C13 | C19 | 121.2° | 115.6° |
| C13 | C19 | C18 | 117.7° | 120.9° |
| C13 | C19 | H17 | 121.1° | 119.6° |
| C19 | C18 | C21 | 122.1° | 119.5° |
| C19 | C18 | H16 | 119.0° | 119.5° |
| C18 | C19 | H17 | 121.1° | 119.5° |
| C18 | C21 | C20 | 119.4° | 119.9° |
| C18 | C21 | BR22 | 124.1° | 120.7° |
| C21 | C18 | H16 | 118.9° | 120.9° |
| C20 | C21 | BR22 | 116.5° | 119.3° |
| C21 | C20 | H18 | 120.1° | 116.2° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 107.5° |
| H14 | C17 | H15 | 109.4° | 108.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | C17 | 125.5° | 119.8° |
| C2 | C1 | C11 | H1 | 117.7° | 119.3° |
| C2 | C1 | C17 | H1 | 117.5° | 119.8° |
| C1 | C2 | C3 | C12 | 130.2° | 121.9° |
| C1 | C2 | C3 | H2 | 115.1° | 118.0° |
| C1 | C2 | C12 | H2 | 114.8° | 120.3° |
| C1 | C2 | C3 | C4 | 39.8° | 120.0° |
| C1 | C2 | C3 | C8 | 142.3° | 59.7° |
| C2 | C1 | C17 | C10 | 54.6° | 45.2° |
| C2 | C1 | C11 | O15 | 49.2° | 64.3° |
| C2 | C1 | C11 | O16 | 132.8° | 115.6° |
| C1 | C2 | C12 | C13 | 68.5° | 39.1° |
| C1 | C2 | C12 | C20 | 111.9° | 142.2° |
| C2 | C1 | C17 | H14 | 66.3° | 166.6° |
| C2 | C1 | C17 | H15 | 175.5° | 74.8° |
| C11 | C1 | C17 | H1 | 117.0° | 120.2° |
| C11 | C1 | C2 | C3 | 71.1° | 27.2° |
| C11 | C1 | C2 | C12 | 159.2° | 149.1° |
| C11 | C1 | C17 | C10 | 70.9° | 165.2° |
| C1 | C11 | O15 | O16 | 178.0° | 180.0° |
| C11 | C1 | C2 | H2 | 44.2° | 90.3° |
| C1 | C11 | O16 | H13 | 178.0° | 180.0° |
| C11 | C1 | C17 | H14 | 168.2° | 73.4° |
| C11 | C1 | C17 | H15 | 50.0° | 45.2° |
| C17 | C1 | C2 | C3 | 164.6° | 147.2° |
| C17 | C1 | C2 | C12 | 34.9° | 90.8° |
| C1 | C17 | C10 | N14 | 69.4° | 45.3° |
| C1 | C17 | C10 | H14 | 120.9° | 121.2° |
| C1 | C17 | C10 | H15 | 120.9° | 120.2° |
| C17 | C1 | C11 | O15 | 76.4° | 55.5° |
| C17 | C1 | C11 | O16 | 101.7° | 124.6° |
| C17 | C1 | C2 | H2 | 80.2° | 29.7° |
| C1 | C17 | C10 | H11 | 50.7° | 76.2° |
| C1 | C17 | C10 | H12 | 170.6° | 166.2° |
| C1 | C17 | H14 | H15 | 117.2° | 119.3° |
| C3 | C2 | C12 | H2 | 114.6° | 119.5° |
| C2 | C3 | C4 | C8 | 177.9° | 179.8° |
| C2 | C3 | C4 | C5 | 178.2° | 180.0° |
| C2 | C3 | C8 | C7 | 178.2° | 179.8° |
| C3 | C2 | C12 | C13 | 160.9° | 159.3° |
| C3 | C2 | C12 | C20 | 18.7° | 22.1° |
| C3 | C2 | C1 | H1 | 47.0° | 92.2° |
| C2 | C3 | C4 | H3 | 1.9° | 0.0° |
| C2 | C3 | C8 | H7 | 1.8° | 0.0° |
| C12 | C2 | C3 | C4 | 90.3° | 118.1° |
| C12 | C2 | C3 | C8 | 87.6° | 62.2° |
| C2 | C12 | C13 | C20 | 179.6° | 178.6° |
| C2 | C12 | C13 | N14 | 2.4° | 2.8° |
| C2 | C12 | C13 | C19 | 177.1° | 177.9° |
| C2 | C12 | C20 | C21 | 179.3° | 178.1° |
| C12 | C2 | C1 | H1 | 82.7° | 29.7° |
| C2 | C12 | C20 | H18 | 0.7° | 3.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.1° |
| C4 | C3 | C8 | C7 | 3.9° | 0.4° |
| C4 | C3 | C2 | H2 | 155.0° | 2.1° |
| C3 | C4 | C5 | H4 | 178.1° | 180.0° |
| C4 | C3 | C8 | H7 | 176.1° | 179.8° |
| C8 | C3 | C4 | C5 | 3.9° | 0.3° |
| C3 | C8 | C7 | C6 | 1.8° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C8 | C3 | C2 | H2 | 27.1° | 177.7° |
| C8 | C3 | C4 | H3 | 176.1° | 179.8° |
| C3 | C8 | C7 | H6 | 178.2° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C5 | C4 | H3 | 178.1° | 180.0° |
| C5 | C6 | C7 | H6 | 179.7° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 179.8° | 179.9° |
| C6 | C7 | C8 | H7 | 178.2° | 179.8° |
| C8 | C7 | C6 | H5 | 179.7° | 179.9° |
| C9 | N14 | C10 | C13 | 145.9° | 145.8° |
| C9 | N14 | C10 | C17 | 161.5° | 57.4° |
| C9 | N14 | C13 | C12 | 153.0° | 112.7° |
| C9 | N14 | C13 | C19 | 21.6° | 68.0° |
| N14 | C9 | H8 | H9 | 120.0° | 120.0° |
| N14 | C9 | H8 | H10 | 120.0° | 120.0° |
| N14 | C9 | H9 | H10 | 120.0° | 119.9° |
| C9 | N14 | C10 | H11 | 78.4° | 178.5° |
| C9 | N14 | C10 | H12 | 41.5° | 63.2° |
| N14 | C10 | C17 | H11 | 120.0° | 121.6° |
| N14 | C10 | C17 | H12 | 120.0° | 120.9° |
| C10 | N14 | C13 | C12 | 64.1° | 33.2° |
| C10 | N14 | C13 | C19 | 121.2° | 146.1° |
| C10 | N14 | C9 | H8 | 180.0° | 60.0° |
| C10 | N14 | C9 | H9 | 60.0° | 180.0° |
| C10 | N14 | C9 | H10 | 60.0° | 60.0° |
| N14 | C10 | H11 | H12 | 119.9° | 119.7° |
| N14 | C10 | C17 | H14 | 51.6° | 75.9° |
| N14 | C10 | C17 | H15 | 169.7° | 165.5° |
| C17 | C10 | N14 | C13 | 15.7° | 88.4° |
| C10 | C17 | C1 | H1 | 172.0° | 74.6° |
| C17 | C10 | H11 | H12 | 119.9° | 118.8° |
| C10 | C17 | H14 | H15 | 117.2° | 119.0° |
| O15 | C11 | C1 | H1 | 166.9° | 176.4° |
| O15 | C11 | O16 | H13 | 0.0° | 0.0° |
| O16 | C11 | C1 | H1 | 15.1° | 3.7° |
| C12 | C13 | N14 | C19 | 174.7° | 179.3° |
| C12 | C13 | C19 | C18 | 2.8° | 1.7° |
| C13 | C12 | C20 | C21 | 0.3° | 3.2° |
| C13 | C12 | C2 | H2 | 46.3° | 81.2° |
| C12 | C13 | C19 | H17 | 177.2° | 178.6° |
| C13 | C12 | C20 | H18 | 179.7° | 174.9° |
| C20 | C12 | C13 | N14 | 177.2° | 175.8° |
| C20 | C12 | C13 | C19 | 2.5° | 3.4° |
| C12 | C20 | C21 | C18 | 1.5° | 1.3° |
| C12 | C20 | C21 | H18 | 180.0° | 178.2° |
| C12 | C20 | C21 | BR22 | 178.8° | 178.8° |
| C20 | C12 | C2 | H2 | 133.3° | 97.4° |
| N14 | C13 | C19 | C18 | 177.3° | 177.6° |
| C13 | N14 | C9 | H8 | 32.5° | 153.6° |
| C13 | N14 | C9 | H9 | 87.5° | 33.6° |
| C13 | N14 | C9 | H10 | 152.5° | 86.3° |
| C13 | N14 | C10 | H11 | 135.7° | 32.7° |
| C13 | N14 | C10 | H12 | 104.3° | 151.0° |
| N14 | C13 | C19 | H17 | 2.6° | 2.1° |
| C13 | C19 | C18 | H17 | 180.0° | 179.7° |
| C13 | C19 | C18 | C21 | 1.0° | 0.3° |
| C13 | C19 | C18 | H16 | 179.0° | 179.8° |
| C19 | C18 | C21 | H16 | 180.0° | 179.9° |
| C19 | C18 | C21 | C20 | 1.1° | 0.5° |
| C19 | C18 | C21 | BR22 | 179.2° | 179.5° |
| C18 | C21 | C20 | BR22 | 179.7° | 180.0° |
| C21 | C18 | C19 | H17 | 179.0° | 179.4° |
| C18 | C21 | C20 | H18 | 178.5° | 176.9° |
| C20 | C21 | C18 | H16 | 178.9° | 179.5° |
| BR22 | C21 | C18 | H16 | 0.8° | 0.5° |
| BR22 | C21 | C20 | H18 | 1.2° | 3.0° |
| H1 | C1 | C2 | H2 | 162.3° | 150.3° |
| H1 | C1 | C17 | H14 | 51.1° | 46.8° |
| H1 | C1 | C17 | H15 | 67.0° | 165.4° |
| H3 | C4 | C5 | H4 | 1.9° | 0.1° |
| H4 | C5 | C6 | H5 | 0.2° | 0.2° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 1.7° | 0.1° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C17 | H14 | 171.6° | 162.5° |
| H11 | C10 | C17 | H15 | 70.3° | 44.0° |
| H12 | C10 | C17 | H14 | 68.4° | 45.0° |
| H12 | C10 | C17 | H15 | 49.7° | 73.6° |
| H16 | C18 | C19 | H17 | 1.0° | 0.5° |
