WHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | B2 | sing | 1.37Å | 1.51Å | |
| B2 | O3 | sing | 1.37Å | 1.44Å | |
| B2 | C4 | sing | 1.56Å | 1.59Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.42Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | N9 | sing | 1.35Å | 1.34Å | |
| N9 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | S17 | doub | 1.71Å | 1.70Å | |
| C6 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | O23 | sing | 1.44Å | 1.42Å | |
| O23 | B2 | sing | 1.37Å | 1.48Å | |
| C20 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B2 | O3 | 108.4° | 109.4° |
| O1 | B2 | C4 | 111.1° | 109.4° |
| O1 | B2 | O23 | 115.0° | 109.4° |
| B2 | O1 | H1 | 109.5° | 114.0° |
| O3 | B2 | C4 | 110.0° | 109.4° |
| O3 | B2 | O23 | 104.9° | 109.3° |
| B2 | O3 | H3 | 109.5° | 114.0° |
| B2 | C4 | C5 | 123.2° | 119.2° |
| C4 | B2 | O23 | 107.3° | 110.0° |
| B2 | C4 | C20 | 119.5° | 120.8° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C5 | C4 | C20 | 117.1° | 119.9° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C5 | C6 | N7 | 124.1° | 120.1° |
| C5 | C6 | C18 | 119.6° | 119.8° |
| C6 | C5 | H5 | 119.1° | 119.9° |
| C6 | N7 | C8 | 128.7° | 120.0° |
| N7 | C6 | C18 | 116.1° | 120.1° |
| C6 | N7 | H7 | 115.7° | 120.0° |
| N7 | C8 | N9 | 116.3° | 120.0° |
| N7 | C8 | S17 | 121.0° | 120.0° |
| C8 | N7 | H7 | 115.7° | 120.0° |
| C8 | N9 | C10 | 124.8° | 120.0° |
| N9 | C8 | S17 | 122.7° | 120.0° |
| C8 | N9 | H9 | 117.6° | 120.0° |
| N9 | C10 | C11 | 111.0° | 109.5° |
| N9 | C10 | H10A | 109.1° | 109.4° |
| N9 | C10 | H10B | 109.1° | 109.5° |
| C10 | N9 | H9 | 117.6° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | C16 | 121.0° | 120.0° |
| C11 | C10 | H10A | 109.1° | 109.4° |
| C11 | C10 | H10B | 109.1° | 109.5° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | C16 | 118.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C6 | C18 | C19 | 120.0° | 119.8° |
| C6 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.8° | 120.3° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | H19 | 119.6° | 119.9° |
| C19 | C20 | C21 | 117.2° | 119.3° |
| C19 | C20 | C4 | 120.8° | 120.0° |
| C20 | C19 | H19 | 119.6° | 119.8° |
| C20 | C21 | C22 | 112.4° | 109.4° |
| C21 | C20 | C4 | 121.9° | 120.7° |
| C20 | C21 | H21A | 108.8° | 109.5° |
| C20 | C21 | H21B | 108.8° | 109.5° |
| C21 | C22 | O23 | 111.1° | 108.6° |
| C22 | C21 | H21A | 108.8° | 109.4° |
| C22 | C21 | H21B | 108.7° | 109.5° |
| C21 | C22 | H22A | 109.1° | 109.6° |
| C21 | C22 | H22B | 109.0° | 109.6° |
| C22 | O23 | B2 | 112.7° | 113.3° |
| O23 | C22 | H22A | 109.1° | 109.4° |
| O23 | C22 | H22B | 109.1° | 110.0° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.4° | 109.6° |
| H22A | C22 | H22B | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B2 | O3 | C4 | 121.6° | 119.8° |
| O1 | B2 | O3 | O23 | 123.3° | 119.7° |
| O1 | B2 | C4 | O23 | 126.5° | 120.1° |
| O1 | B2 | C4 | C5 | 78.7° | 76.1° |
| O1 | B2 | O23 | C22 | 67.4° | 67.2° |
| O1 | B2 | C4 | C20 | 105.9° | 103.5° |
| O1 | B2 | O3 | H3 | 180.0° | 60.0° |
| O3 | B2 | C4 | O23 | 113.5° | 120.1° |
| O3 | B2 | C4 | C5 | 41.3° | 43.7° |
| O3 | B2 | O23 | C22 | 173.6° | 173.1° |
| O3 | B2 | C4 | C20 | 134.1° | 136.7° |
| O3 | B2 | O1 | H1 | 180.0° | 60.0° |
| B2 | C4 | C5 | C20 | 175.5° | 179.7° |
| B2 | C4 | C5 | C6 | 175.1° | 179.9° |
| B2 | C4 | C20 | C19 | 175.6° | 180.0° |
| B2 | C4 | C20 | C21 | 1.8° | 0.5° |
| C4 | B2 | O23 | C22 | 56.7° | 52.9° |
| B2 | C4 | C5 | H5 | 4.9° | 0.2° |
| C4 | B2 | O1 | H1 | 59.1° | 179.9° |
| C4 | B2 | O3 | H3 | 58.4° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 174.6° | 179.9° |
| C4 | C5 | C6 | C18 | 0.6° | 0.1° |
| C5 | C4 | C20 | C19 | 0.1° | 0.3° |
| C5 | C4 | C20 | C21 | 177.5° | 179.9° |
| C5 | C4 | B2 | O23 | 154.9° | 163.8° |
| C5 | C6 | N7 | C18 | 175.4° | 180.0° |
| C5 | C6 | N7 | C8 | 74.4° | 41.9° |
| C5 | C6 | C18 | C19 | 0.5° | 0.1° |
| C6 | C5 | C4 | C20 | 0.4° | 0.2° |
| C5 | C6 | N7 | H7 | 105.7° | 138.2° |
| C5 | C6 | C18 | H18 | 179.5° | 179.9° |
| C6 | N7 | C8 | H7 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 16.3° | 174.5° |
| C6 | N7 | C8 | S17 | 163.1° | 5.5° |
| N7 | C6 | C18 | C19 | 175.1° | 180.0° |
| N7 | C6 | C5 | H5 | 5.4° | 0.0° |
| N7 | C6 | C18 | H18 | 4.9° | 0.1° |
| N7 | C8 | N9 | S17 | 179.4° | 180.0° |
| N7 | C8 | N9 | C10 | 176.1° | 179.9° |
| C8 | N7 | C6 | C18 | 101.0° | 138.1° |
| N7 | C8 | N9 | H9 | 3.9° | 0.0° |
| C8 | N9 | C10 | H9 | 180.0° | 180.0° |
| C8 | N9 | C10 | C11 | 93.4° | 180.0° |
| C8 | N9 | C10 | H10A | 146.3° | 60.1° |
| C8 | N9 | C10 | H10B | 26.8° | 60.0° |
| N9 | C8 | N7 | H7 | 163.7° | 5.6° |
| N9 | C10 | C11 | H10A | 120.2° | 119.9° |
| N9 | C10 | C11 | H10B | 120.2° | 120.0° |
| N9 | C10 | C11 | C12 | 176.3° | 90.1° |
| C10 | N9 | C8 | S17 | 3.3° | 0.1° |
| N9 | C10 | C11 | C16 | 1.3° | 90.2° |
| N9 | C10 | H10A | H10B | 119.3° | 120.0° |
| C10 | C11 | C12 | C16 | 177.7° | 179.7° |
| C10 | C11 | C12 | C13 | 177.6° | 180.0° |
| C10 | C11 | C16 | C15 | 177.5° | 180.0° |
| C11 | C10 | H10A | H10B | 119.3° | 120.1° |
| C10 | C11 | C12 | H12 | 2.4° | 0.0° |
| C10 | C11 | C16 | H16 | 2.5° | 0.0° |
| C11 | C10 | N9 | H9 | 86.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C10 | H10A | 63.5° | 150.0° |
| C12 | C11 | C10 | H10B | 56.1° | 30.0° |
| C12 | C11 | C16 | H16 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.8° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| S17 | C8 | N7 | H7 | 16.9° | 174.4° |
| S17 | C8 | N9 | H9 | 176.7° | 180.0° |
| C6 | C18 | C19 | H18 | 180.0° | 180.0° |
| C6 | C18 | C19 | C20 | 0.2° | 0.2° |
| C18 | C6 | C5 | H5 | 179.4° | 180.0° |
| C18 | C6 | N7 | H7 | 79.0° | 41.9° |
| C6 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 177.5° | 179.8° |
| C18 | C19 | C20 | C4 | 0.0° | 0.3° |
| C19 | C20 | C21 | C4 | 177.4° | 179.5° |
| C19 | C20 | C21 | C22 | 174.6° | 163.0° |
| C20 | C19 | C18 | H18 | 179.8° | 179.8° |
| C19 | C20 | C21 | H21A | 64.9° | 77.1° |
| C19 | C20 | C21 | H21B | 54.2° | 43.0° |
| C20 | C21 | C22 | H21A | 120.5° | 119.9° |
| C20 | C21 | C22 | H21B | 120.4° | 120.0° |
| C20 | C21 | C22 | O23 | 42.2° | 50.1° |
| C21 | C20 | C19 | H19 | 2.5° | 0.3° |
| C20 | C21 | H21A | H21B | 118.7° | 120.1° |
| C20 | C21 | C22 | H22A | 162.4° | 169.6° |
| C20 | C21 | C22 | H22B | 78.1° | 70.0° |
| C21 | C22 | O23 | H22A | 120.3° | 119.6° |
| C21 | C22 | O23 | H22B | 120.2° | 119.9° |
| C21 | C22 | O23 | B2 | 70.7° | 73.1° |
| C22 | C21 | C20 | C4 | 8.0° | 17.5° |
| C22 | C21 | H21A | H21B | 118.6° | 120.1° |
| C21 | C22 | H22A | H22B | 119.2° | 120.3° |
| O23 | C22 | C21 | H21A | 78.3° | 69.8° |
| O23 | C22 | C21 | H21B | 162.6° | 170.1° |
| O23 | C22 | H22A | H22B | 119.3° | 120.7° |
| O23 | B2 | C4 | C20 | 20.6° | 16.6° |
| O23 | B2 | O1 | H1 | 63.0° | 59.7° |
| O23 | B2 | O3 | H3 | 56.7° | 59.7° |
| B2 | O23 | C22 | H22A | 169.1° | 167.3° |
| B2 | O23 | C22 | H22B | 49.6° | 46.8° |
| C20 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C20 | C19 | H19 | 179.9° | 179.8° |
| C4 | C20 | C21 | H21A | 112.5° | 102.4° |
| C4 | C20 | C21 | H21B | 128.4° | 137.5° |
| C16 | C11 | C10 | H10A | 118.9° | 29.7° |
| C16 | C11 | C10 | H10B | 121.6° | 149.7° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 179.8° |
| H10A | C10 | N9 | H9 | 33.7° | 120.0° |
| H10B | C10 | N9 | H9 | 153.2° | 120.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H16 | C16 | C15 | H15 | 0.1° | 0.2° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.2° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| H21A | C21 | C22 | H22A | 41.9° | 49.7° |
| H21A | C21 | C22 | H22B | 161.5° | 170.1° |
| H21B | C21 | C22 | H22A | 77.2° | 70.4° |
| H21B | C21 | C22 | H22B | 42.4° | 50.0° |
