HJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C28 | sing | 1.53Å | 1.55Å | |
| C25 | O24 | sing | 1.45Å | 1.45Å | |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| C11 | C4 | sing | 1.51Å | 1.54Å | |
| C22 | O24 | sing | 1.34Å | 1.36Å | |
| C22 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.52Å | |
| O33 | C32 | doub | 1.22Å | 1.22Å | |
| C5 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| N15 | C32 | sing | 1.35Å | 1.38Å | |
| N15 | C3 | sing | 1.40Å | 1.45Å | |
| C32 | C34 | sing | 1.47Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C34 | S35 | sing | 1.76Å | 1.73Å | Aromatic |
| C34 | C40 | doub | 1.37Å | 1.35Å | Aromatic |
| S35 | C36 | sing | 1.71Å | 1.73Å | Aromatic |
| C40 | C38 | sing | 1.37Å | 1.46Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C36 | C38 | doub | 1.34Å | 1.33Å | Aromatic |
| C2 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.76Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C38 | H17 | sing | 1.08Å | 1.08Å | |
| C40 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C25 | O24 | 107.2° | 109.5° |
| C28 | C25 | H8 | 110.0° | 109.5° |
| C28 | C25 | H9 | 110.1° | 109.5° |
| C25 | C28 | H10 | 109.5° | 109.5° |
| C25 | C28 | H11 | 109.5° | 109.4° |
| C25 | C28 | H12 | 109.5° | 109.5° |
| C25 | O24 | C22 | 121.6° | 117.0° |
| O24 | C25 | H8 | 110.1° | 109.5° |
| O24 | C25 | H9 | 110.0° | 109.4° |
| O23 | C22 | O24 | 125.3° | 120.0° |
| O23 | C22 | C16 | 121.2° | 120.0° |
| C11 | C4 | C5 | 118.4° | 120.0° |
| C11 | C4 | C3 | 121.8° | 120.0° |
| C4 | C11 | H1 | 109.5° | 109.5° |
| C4 | C11 | H2 | 109.5° | 109.5° |
| C4 | C11 | H3 | 109.5° | 109.5° |
| O24 | C22 | C16 | 113.5° | 120.0° |
| C22 | C16 | C18 | 110.4° | 109.5° |
| C22 | C16 | N15 | 111.7° | 109.5° |
| C22 | C16 | H4 | 107.9° | 109.4° |
| C18 | C16 | N15 | 111.0° | 109.5° |
| C18 | C16 | H4 | 107.7° | 109.5° |
| C16 | C18 | H5 | 109.5° | 109.5° |
| C16 | C18 | H6 | 109.5° | 109.5° |
| C16 | C18 | H7 | 109.4° | 109.5° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C4 | C5 | C7 | 120.2° | 120.1° |
| C4 | C5 | H13 | 119.9° | 119.9° |
| C4 | C3 | N15 | 123.3° | 120.1° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C16 | N15 | C32 | 119.5° | 120.0° |
| C16 | N15 | C3 | 121.9° | 120.0° |
| N15 | C16 | H4 | 108.0° | 109.5° |
| O33 | C32 | N15 | 119.7° | 120.0° |
| O33 | C32 | C34 | 110.0° | 120.0° |
| C5 | C7 | C9 | 119.9° | 120.2° |
| C7 | C5 | H13 | 119.9° | 120.0° |
| C5 | C7 | H14 | 120.0° | 119.9° |
| C32 | N15 | C3 | 118.6° | 120.0° |
| N15 | C32 | C34 | 130.3° | 120.0° |
| N15 | C3 | C2 | 117.3° | 120.1° |
| C32 | C34 | S35 | 122.9° | 125.4° |
| C32 | C34 | C40 | 125.3° | 125.5° |
| C3 | C2 | C9 | 120.6° | 119.9° |
| C3 | C2 | CL1 | 118.5° | 120.0° |
| S35 | C34 | C40 | 111.8° | 109.1° |
| C34 | S35 | C36 | 91.6° | 91.6° |
| C34 | C40 | C38 | 112.1° | 113.2° |
| C34 | C40 | H18 | 123.9° | 123.4° |
| S35 | C36 | C38 | 111.8° | 110.9° |
| S35 | C36 | H16 | 124.1° | 124.5° |
| C40 | C38 | C36 | 112.8° | 115.2° |
| C40 | C38 | H17 | 123.6° | 122.4° |
| C38 | C40 | H18 | 124.0° | 123.4° |
| C7 | C9 | C2 | 120.3° | 120.1° |
| C9 | C7 | H14 | 120.0° | 119.9° |
| C7 | C9 | H15 | 119.9° | 120.0° |
| C38 | C36 | H16 | 124.1° | 124.5° |
| C36 | C38 | H17 | 123.6° | 122.5° |
| C9 | C2 | CL1 | 120.8° | 120.1° |
| C2 | C9 | H15 | 119.8° | 119.9° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.4° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H8 | C25 | H9 | 109.5° | 109.4° |
| H10 | C28 | H11 | 109.4° | 109.5° |
| H10 | C28 | H12 | 109.5° | 109.5° |
| H11 | C28 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C25 | O24 | H8 | 119.6° | 120.0° |
| C28 | C25 | O24 | H9 | 119.7° | 120.0° |
| C28 | C25 | O24 | C22 | 108.0° | 180.0° |
| C28 | C25 | H8 | H9 | 121.0° | 120.0° |
| C25 | C28 | H10 | H11 | 120.0° | 119.9° |
| C25 | C28 | H10 | H12 | 120.0° | 120.1° |
| C25 | C28 | H11 | H12 | 120.0° | 120.0° |
| C25 | O24 | C22 | O23 | 2.7° | 0.0° |
| C25 | O24 | C22 | C16 | 177.5° | 180.0° |
| O24 | C25 | H8 | H9 | 121.1° | 120.0° |
| O24 | C25 | C28 | H10 | 180.0° | 60.0° |
| O24 | C25 | C28 | H11 | 60.0° | 60.0° |
| O24 | C25 | C28 | H12 | 60.0° | 180.0° |
| O23 | C22 | O24 | C16 | 179.9° | 180.0° |
| O23 | C22 | C16 | C18 | 83.4° | 80.8° |
| O23 | C22 | C16 | N15 | 40.6° | 39.3° |
| O23 | C22 | C16 | H4 | 159.1° | 159.2° |
| C11 | C4 | C5 | C3 | 178.6° | 180.0° |
| C11 | C4 | C5 | C7 | 179.6° | 180.0° |
| C11 | C4 | C3 | N15 | 4.1° | 0.0° |
| C11 | C4 | C3 | C2 | 178.9° | 180.0° |
| C4 | C11 | H1 | H2 | 120.0° | 120.0° |
| C4 | C11 | H1 | H3 | 120.0° | 120.0° |
| C4 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C4 | C5 | H13 | 0.3° | 0.0° |
| O24 | C22 | C16 | C18 | 96.5° | 99.2° |
| O24 | C22 | C16 | N15 | 139.5° | 140.8° |
| O24 | C22 | C16 | H4 | 21.0° | 20.8° |
| C22 | O24 | C25 | H8 | 11.6° | 60.0° |
| C22 | O24 | C25 | H9 | 132.3° | 60.0° |
| C22 | C16 | C18 | N15 | 124.4° | 120.0° |
| C22 | C16 | C18 | H4 | 117.6° | 119.9° |
| C22 | C16 | N15 | H4 | 118.5° | 120.0° |
| C22 | C16 | N15 | C32 | 43.8° | 124.7° |
| C22 | C16 | N15 | C3 | 137.5° | 55.3° |
| C22 | C16 | C18 | H5 | 180.0° | 60.0° |
| C22 | C16 | C18 | H6 | 60.0° | 60.0° |
| C22 | C16 | C18 | H7 | 60.0° | 180.0° |
| C18 | C16 | N15 | H4 | 117.8° | 120.0° |
| C18 | C16 | N15 | C32 | 167.5° | 115.3° |
| C18 | C16 | N15 | C3 | 13.7° | 64.7° |
| C16 | C18 | H5 | H6 | 120.0° | 120.0° |
| C16 | C18 | H5 | H7 | 120.0° | 120.0° |
| C16 | C18 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | C7 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | N15 | 177.4° | 180.0° |
| C5 | C4 | C3 | C2 | 2.6° | 0.0° |
| C4 | C5 | C7 | C9 | 0.5° | 0.0° |
| C5 | C4 | C11 | H1 | 90.6° | 85.6° |
| C5 | C4 | C11 | H2 | 149.3° | 154.4° |
| C5 | C4 | C11 | H3 | 29.3° | 34.3° |
| C4 | C5 | C7 | H14 | 179.5° | 180.0° |
| C4 | C3 | N15 | C16 | 91.6° | 84.4° |
| C3 | C4 | C5 | C7 | 1.0° | 0.0° |
| C4 | C3 | N15 | C32 | 89.6° | 95.6° |
| C4 | C3 | N15 | C2 | 174.9° | 180.0° |
| C4 | C3 | C2 | C9 | 2.6° | 0.0° |
| C4 | C3 | C2 | CL1 | 178.0° | 179.7° |
| C3 | C4 | C11 | H1 | 90.8° | 94.4° |
| C3 | C4 | C11 | H2 | 29.3° | 25.6° |
| C3 | C4 | C11 | H3 | 149.2° | 145.7° |
| C3 | C4 | C5 | H13 | 179.0° | 180.0° |
| C16 | N15 | C32 | O33 | 0.7° | 0.0° |
| C16 | N15 | C32 | C3 | 178.8° | 180.0° |
| C16 | N15 | C32 | C34 | 177.5° | 180.0° |
| C16 | N15 | C3 | C2 | 93.5° | 95.5° |
| N15 | C16 | C18 | H5 | 55.6° | 60.0° |
| N15 | C16 | C18 | H6 | 64.5° | 180.0° |
| N15 | C16 | C18 | H7 | 175.6° | 60.0° |
| O33 | C32 | N15 | C34 | 178.3° | 180.0° |
| O33 | C32 | N15 | C3 | 179.5° | 180.0° |
| O33 | C32 | C34 | S35 | 167.9° | 180.0° |
| O33 | C32 | C34 | C40 | 14.5° | 0.3° |
| C5 | C7 | C9 | H14 | 180.0° | 180.0° |
| C5 | C7 | C9 | C2 | 0.5° | 0.0° |
| C5 | C7 | C9 | H15 | 179.5° | 179.8° |
| C32 | N15 | C3 | C2 | 85.2° | 84.5° |
| N15 | C32 | C34 | S35 | 13.7° | 0.0° |
| N15 | C32 | C34 | C40 | 163.9° | 179.7° |
| C32 | N15 | C16 | H4 | 74.6° | 4.7° |
| C3 | N15 | C32 | C34 | 1.2° | 0.0° |
| N15 | C3 | C2 | C9 | 177.7° | 180.0° |
| N15 | C3 | C2 | CL1 | 2.9° | 0.2° |
| C3 | N15 | C16 | H4 | 104.1° | 175.3° |
| C32 | C34 | S35 | C40 | 177.9° | 179.8° |
| C32 | C34 | S35 | C36 | 178.3° | 180.0° |
| C32 | C34 | C40 | C38 | 178.5° | 179.8° |
| C32 | C34 | C40 | H18 | 1.6° | 0.1° |
| C3 | C2 | C9 | C7 | 1.1° | 0.0° |
| C3 | C2 | C9 | CL1 | 179.4° | 179.7° |
| C3 | C2 | C9 | H15 | 178.9° | 179.8° |
| S35 | C34 | C40 | C38 | 0.6° | 0.5° |
| C34 | S35 | C36 | C38 | 0.0° | 0.0° |
| C34 | S35 | C36 | H16 | 180.0° | 180.0° |
| S35 | C34 | C40 | H18 | 179.4° | 179.7° |
| C40 | C34 | S35 | C36 | 0.4° | 0.2° |
| C34 | C40 | C38 | H18 | 180.0° | 179.8° |
| C34 | C40 | C38 | C36 | 0.6° | 0.5° |
| C34 | C40 | C38 | H17 | 179.4° | 179.8° |
| S35 | C36 | C38 | C40 | 0.3° | 0.3° |
| S35 | C36 | C38 | H16 | 180.0° | 179.9° |
| S35 | C36 | C38 | H17 | 179.7° | 180.0° |
| C40 | C38 | C36 | H17 | 180.0° | 179.7° |
| C40 | C38 | C36 | H16 | 179.7° | 179.8° |
| C7 | C9 | C2 | H15 | 180.0° | 179.8° |
| C7 | C9 | C2 | CL1 | 179.5° | 179.7° |
| C9 | C7 | C5 | H13 | 179.5° | 180.0° |
| C36 | C38 | C40 | H18 | 179.4° | 179.6° |
| C2 | C9 | C7 | H14 | 179.5° | 180.0° |
| CL1 | C2 | C9 | H15 | 0.5° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C16 | C18 | H5 | 62.4° | 179.9° |
| H4 | C16 | C18 | H6 | 177.5° | 59.9° |
| H4 | C16 | C18 | H7 | 57.6° | 60.1° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C25 | C28 | H10 | 60.3° | 60.1° |
| H8 | C25 | C28 | H11 | 59.7° | 180.0° |
| H8 | C25 | C28 | H12 | 179.6° | 60.0° |
| H9 | C25 | C28 | H10 | 60.4° | 180.0° |
| H9 | C25 | C28 | H11 | 179.7° | 60.0° |
| H9 | C25 | C28 | H12 | 59.7° | 60.0° |
| H10 | C28 | H11 | H12 | 120.0° | 120.0° |
| H13 | C5 | C7 | H14 | 0.5° | 0.0° |
| H14 | C7 | C9 | H15 | 0.5° | 0.2° |
| H16 | C36 | C38 | H17 | 0.3° | 0.1° |
| H17 | C38 | C40 | H18 | 0.6° | 0.0° |
