HKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C22 | sing | 1.53Å | 1.56Å | |
| C22 | C28 | sing | 1.53Å | 1.55Å | |
| C22 | O21 | sing | 1.45Å | 1.45Å | |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| CL1 | C2 | sing | 1.74Å | 1.75Å | |
| C19 | O21 | sing | 1.34Å | 1.34Å | |
| C19 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C2 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | N12 | sing | 1.46Å | 1.49Å | |
| C9 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| O33 | C32 | doub | 1.22Å | 1.22Å | |
| N12 | C32 | sing | 1.35Å | 1.37Å | |
| N12 | C3 | sing | 1.40Å | 1.42Å | |
| C32 | C34 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C34 | O35 | sing | 1.35Å | 1.34Å | Aromatic |
| C34 | C40 | doub | 1.37Å | 1.33Å | Aromatic |
| O35 | C36 | sing | 1.34Å | 1.34Å | Aromatic |
| C40 | C38 | sing | 1.40Å | 1.46Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C38 | doub | 1.35Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.75Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C36 | H15 | sing | 1.08Å | 1.08Å | |
| C38 | H16 | sing | 1.08Å | 1.08Å | |
| C40 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | C28 | 109.9° | 109.5° |
| C24 | C22 | O21 | 112.1° | 109.5° |
| C24 | C22 | H5 | 109.2° | 109.5° |
| C22 | C24 | H6 | 109.5° | 109.5° |
| C22 | C24 | H7 | 109.4° | 109.5° |
| C22 | C24 | H8 | 109.5° | 109.5° |
| C28 | C22 | O21 | 105.5° | 109.5° |
| C28 | C22 | H5 | 109.3° | 109.5° |
| C22 | C28 | H9 | 109.5° | 109.4° |
| C22 | C28 | H10 | 109.5° | 109.5° |
| C22 | C28 | H11 | 109.4° | 109.5° |
| C22 | O21 | C19 | 118.5° | 116.9° |
| O21 | C22 | H5 | 110.8° | 109.5° |
| O20 | C19 | O21 | 126.5° | 120.0° |
| O20 | C19 | C13 | 120.7° | 120.0° |
| CL1 | C2 | C9 | 119.8° | 120.1° |
| CL1 | C2 | C3 | 120.1° | 120.0° |
| O21 | C19 | C13 | 112.8° | 120.0° |
| C19 | C13 | C15 | 109.9° | 109.4° |
| C19 | C13 | N12 | 112.7° | 109.5° |
| C19 | C13 | H1 | 107.3° | 109.5° |
| C15 | C13 | N12 | 112.0° | 109.5° |
| C15 | C13 | H1 | 106.9° | 109.5° |
| C13 | C15 | H2 | 109.5° | 109.4° |
| C13 | C15 | H3 | 109.5° | 109.5° |
| C13 | C15 | H4 | 109.5° | 109.5° |
| C9 | C2 | C3 | 120.0° | 119.9° |
| C2 | C9 | C7 | 119.3° | 120.1° |
| C2 | C9 | H14 | 120.3° | 120.0° |
| C2 | C3 | N12 | 121.1° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.8° |
| C13 | N12 | C32 | 119.5° | 120.0° |
| C13 | N12 | C3 | 121.6° | 120.0° |
| N12 | C13 | H1 | 107.7° | 109.5° |
| C9 | C7 | C5 | 120.5° | 120.1° |
| C9 | C7 | H13 | 119.7° | 120.0° |
| C7 | C9 | H14 | 120.4° | 119.9° |
| O33 | C32 | N12 | 118.5° | 120.0° |
| O33 | C32 | C34 | 112.4° | 120.0° |
| C32 | N12 | C3 | 118.9° | 120.0° |
| N12 | C32 | C34 | 129.1° | 120.0° |
| N12 | C3 | C4 | 118.7° | 120.1° |
| C32 | C34 | O35 | 118.1° | 126.0° |
| C32 | C34 | C40 | 127.2° | 126.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | CL2 | 118.4° | 120.1° |
| O35 | C34 | C40 | 114.7° | 108.0° |
| C34 | O35 | C36 | 102.6° | 109.4° |
| C34 | C40 | C38 | 104.0° | 106.7° |
| C34 | C40 | H17 | 128.0° | 126.7° |
| O35 | C36 | C38 | 115.4° | 108.8° |
| O35 | C36 | H15 | 122.3° | 125.6° |
| C40 | C38 | C36 | 103.2° | 107.1° |
| C40 | C38 | H16 | 128.4° | 126.5° |
| C38 | C40 | H17 | 128.0° | 126.6° |
| C7 | C5 | C4 | 119.9° | 120.1° |
| C7 | C5 | H12 | 120.1° | 119.9° |
| C5 | C7 | H13 | 119.7° | 119.9° |
| C38 | C36 | H15 | 122.3° | 125.6° |
| C36 | C38 | H16 | 128.4° | 126.4° |
| C5 | C4 | CL2 | 121.7° | 120.0° |
| C4 | C5 | H12 | 120.0° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H6 | C24 | H7 | 109.4° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.4° | 109.5° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | C28 | O21 | 121.0° | 120.0° |
| C24 | C22 | C28 | H5 | 119.9° | 120.0° |
| C24 | C22 | O21 | H5 | 122.3° | 120.0° |
| C24 | C22 | O21 | C19 | 100.3° | 90.0° |
| C22 | C24 | H6 | H7 | 120.0° | 120.0° |
| C22 | C24 | H6 | H8 | 120.0° | 120.0° |
| C22 | C24 | H7 | H8 | 120.0° | 120.1° |
| C24 | C22 | C28 | H9 | 180.0° | 180.0° |
| C24 | C22 | C28 | H10 | 60.0° | 60.0° |
| C24 | C22 | C28 | H11 | 60.0° | 60.0° |
| C28 | C22 | O21 | H5 | 118.2° | 120.0° |
| C28 | C22 | O21 | C19 | 140.1° | 150.0° |
| C28 | C22 | C24 | H6 | 180.0° | 60.0° |
| C28 | C22 | C24 | H7 | 60.0° | 60.0° |
| C28 | C22 | C24 | H8 | 60.0° | 180.0° |
| C22 | C28 | H9 | H10 | 120.0° | 120.0° |
| C22 | C28 | H9 | H11 | 120.0° | 120.0° |
| C22 | C28 | H10 | H11 | 120.0° | 120.0° |
| C22 | O21 | C19 | O20 | 5.0° | 0.0° |
| C22 | O21 | C19 | C13 | 174.4° | 180.0° |
| O21 | C22 | C24 | H6 | 63.1° | 60.0° |
| O21 | C22 | C24 | H7 | 177.0° | 180.0° |
| O21 | C22 | C24 | H8 | 57.0° | 60.0° |
| O21 | C22 | C28 | H9 | 59.0° | 60.0° |
| O21 | C22 | C28 | H10 | 61.0° | 180.0° |
| O21 | C22 | C28 | H11 | 179.0° | 60.0° |
| O20 | C19 | O21 | C13 | 179.4° | 180.0° |
| O20 | C19 | C13 | C15 | 83.2° | 84.7° |
| O20 | C19 | C13 | N12 | 42.5° | 35.3° |
| O20 | C19 | C13 | H1 | 160.9° | 155.3° |
| CL1 | C2 | C9 | C3 | 179.6° | 179.7° |
| CL1 | C2 | C9 | C7 | 179.5° | 179.7° |
| CL1 | C2 | C3 | N12 | 1.5° | 0.2° |
| CL1 | C2 | C3 | C4 | 179.9° | 179.7° |
| CL1 | C2 | C9 | H14 | 0.5° | 0.3° |
| O21 | C19 | C13 | C15 | 97.4° | 95.3° |
| O21 | C19 | C13 | N12 | 136.9° | 144.7° |
| O21 | C19 | C13 | H1 | 18.5° | 24.7° |
| C19 | O21 | C22 | H5 | 21.9° | 30.0° |
| C19 | C13 | C15 | N12 | 126.0° | 120.0° |
| C19 | C13 | C15 | H1 | 116.2° | 120.0° |
| C19 | C13 | N12 | H1 | 118.2° | 120.0° |
| C19 | C13 | N12 | C32 | 48.9° | 118.4° |
| C19 | C13 | N12 | C3 | 132.7° | 61.6° |
| C19 | C13 | C15 | H2 | 180.0° | 180.0° |
| C19 | C13 | C15 | H3 | 60.0° | 60.0° |
| C19 | C13 | C15 | H4 | 60.0° | 60.0° |
| C15 | C13 | N12 | H1 | 117.3° | 120.0° |
| C15 | C13 | N12 | C32 | 173.4° | 121.6° |
| C15 | C13 | N12 | C3 | 8.2° | 58.4° |
| C13 | C15 | H2 | H3 | 120.0° | 119.9° |
| C13 | C15 | H2 | H4 | 120.0° | 120.1° |
| C13 | C15 | H3 | H4 | 120.0° | 120.0° |
| C2 | C9 | C7 | H14 | 180.0° | 180.0° |
| C9 | C2 | C3 | N12 | 178.9° | 180.0° |
| C9 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C9 | C7 | C5 | 0.2° | 0.1° |
| C2 | C9 | C7 | H13 | 179.8° | 180.0° |
| C2 | C3 | N12 | C13 | 93.8° | 82.9° |
| C3 | C2 | C9 | C7 | 0.1° | 0.1° |
| C2 | C3 | N12 | C32 | 87.7° | 97.2° |
| C2 | C3 | N12 | C4 | 178.4° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | CL2 | 179.7° | 179.9° |
| C3 | C2 | C9 | H14 | 179.9° | 179.9° |
| C13 | N12 | C32 | O33 | 1.2° | 0.0° |
| C13 | N12 | C32 | C3 | 178.5° | 180.0° |
| C13 | N12 | C32 | C34 | 178.2° | 180.0° |
| C13 | N12 | C3 | C4 | 87.7° | 97.2° |
| N12 | C13 | C15 | H2 | 54.0° | 60.0° |
| N12 | C13 | C15 | H3 | 66.0° | 60.0° |
| N12 | C13 | C15 | H4 | 173.9° | 180.0° |
| C9 | C7 | C5 | H13 | 180.0° | 179.9° |
| C9 | C7 | C5 | C4 | 0.1° | 0.1° |
| C9 | C7 | C5 | H12 | 179.8° | 180.0° |
| O33 | C32 | N12 | C34 | 179.4° | 180.0° |
| O33 | C32 | N12 | C3 | 179.7° | 180.0° |
| O33 | C32 | C34 | O35 | 1.2° | 180.0° |
| O33 | C32 | C34 | C40 | 177.2° | 0.3° |
| C32 | N12 | C3 | C4 | 90.7° | 82.8° |
| N12 | C32 | C34 | O35 | 179.4° | 0.1° |
| N12 | C32 | C34 | C40 | 2.2° | 179.7° |
| C32 | N12 | C13 | H1 | 69.3° | 1.6° |
| C3 | N12 | C32 | C34 | 0.3° | 0.0° |
| N12 | C3 | C4 | C5 | 179.3° | 180.0° |
| N12 | C3 | C4 | CL2 | 1.3° | 0.0° |
| C3 | N12 | C13 | H1 | 109.1° | 178.4° |
| C32 | C34 | O35 | C40 | 178.6° | 179.7° |
| C32 | C34 | O35 | C36 | 179.0° | 179.9° |
| C32 | C34 | C40 | C38 | 179.0° | 179.9° |
| C32 | C34 | C40 | H17 | 0.9° | 0.0° |
| C3 | C4 | C5 | C7 | 0.7° | 0.1° |
| C3 | C4 | C5 | CL2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H12 | 179.3° | 180.0° |
| O35 | C34 | C40 | C38 | 0.6° | 0.4° |
| C34 | O35 | C36 | C38 | 0.0° | 0.0° |
| C34 | O35 | C36 | H15 | 180.0° | 180.0° |
| O35 | C34 | C40 | H17 | 179.4° | 179.7° |
| C40 | C34 | O35 | C36 | 0.4° | 0.3° |
| C34 | C40 | C38 | H17 | 180.0° | 179.9° |
| C34 | C40 | C38 | C36 | 0.5° | 0.4° |
| C34 | C40 | C38 | H16 | 179.5° | 179.8° |
| O35 | C36 | C38 | C40 | 0.3° | 0.2° |
| O35 | C36 | C38 | H15 | 180.0° | 180.0° |
| O35 | C36 | C38 | H16 | 179.7° | 180.0° |
| C40 | C38 | C36 | H16 | 180.0° | 179.8° |
| C40 | C38 | C36 | H15 | 179.7° | 179.8° |
| C7 | C5 | C4 | H12 | 180.0° | 179.9° |
| C7 | C5 | C4 | CL2 | 179.9° | 179.9° |
| C5 | C7 | C9 | H14 | 179.8° | 179.9° |
| C36 | C38 | C40 | H17 | 179.5° | 179.7° |
| C4 | C5 | C7 | H13 | 179.8° | 180.0° |
| CL2 | C4 | C5 | H12 | 0.1° | 0.0° |
| H1 | C13 | C15 | H2 | 63.8° | 60.1° |
| H1 | C13 | C15 | H3 | 176.2° | 180.0° |
| H1 | C13 | C15 | H4 | 56.2° | 60.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C22 | C24 | H6 | 60.1° | 180.0° |
| H5 | C22 | C24 | H7 | 59.9° | 60.0° |
| H5 | C22 | C24 | H8 | 179.9° | 60.0° |
| H5 | C22 | C28 | H9 | 60.2° | 60.0° |
| H5 | C22 | C28 | H10 | 179.9° | 60.0° |
| H5 | C22 | C28 | H11 | 59.9° | 180.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H12 | C5 | C7 | H13 | 0.2° | 0.1° |
| H13 | C7 | C9 | H14 | 0.2° | 0.0° |
| H15 | C36 | C38 | H16 | 0.3° | 0.0° |
| H16 | C38 | C40 | H17 | 0.5° | 0.1° |
