HJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O10 | sing | 1.43Å | 1.38Å | |
| O10 | C1 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| C13 | O14 | sing | 1.44Å | 1.37Å | |
| C12 | C2 | sing | 1.51Å | 1.53Å | |
| C12 | C16 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.41Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| O14 | C15 | sing | 1.44Å | 1.42Å | |
| C18 | C15 | sing | 1.53Å | 1.55Å | |
| C2 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.54Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N5 | N9 | sing | 1.40Å | 1.32Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C19 | sing | 1.48Å | 1.49Å | |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | O25 | sing | 1.43Å | 1.38Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | O25 | sing | 1.36Å | 1.37Å | |
| C21 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O10 | C1 | 133.2° | 117.0° |
| O10 | C11 | H3 | 109.5° | 109.5° |
| O10 | C11 | H4 | 109.5° | 109.5° |
| O10 | C11 | H5 | 109.5° | 109.5° |
| O10 | C1 | C2 | 123.6° | 120.4° |
| O10 | C1 | C6 | 117.9° | 120.4° |
| C12 | C13 | O14 | 112.1° | 103.5° |
| C13 | C12 | C2 | 105.8° | 110.9° |
| C13 | C12 | C16 | 103.6° | 102.1° |
| C13 | C12 | H6 | 110.1° | 110.9° |
| C12 | C13 | H7 | 108.8° | 110.6° |
| C12 | C13 | H8 | 108.8° | 110.6° |
| C13 | O14 | C15 | 109.8° | 107.0° |
| O14 | C13 | H7 | 108.8° | 110.6° |
| O14 | C13 | H8 | 108.8° | 110.6° |
| C2 | C12 | C16 | 116.4° | 110.9° |
| C12 | C2 | C1 | 120.9° | 119.9° |
| C12 | C2 | N3 | 121.0° | 119.9° |
| C2 | C12 | H6 | 110.2° | 110.8° |
| C12 | C16 | C15 | 105.3° | 104.2° |
| C16 | C12 | H6 | 110.3° | 110.9° |
| C12 | C16 | H15 | 110.5° | 110.5° |
| C12 | C16 | H16 | 110.5° | 110.5° |
| C2 | C1 | C6 | 118.5° | 119.3° |
| C1 | C2 | N3 | 118.1° | 120.2° |
| C1 | C6 | N5 | 118.7° | 119.0° |
| C1 | C6 | H1 | 120.6° | 120.4° |
| O14 | C15 | C18 | 112.5° | 110.0° |
| O14 | C15 | C16 | 108.7° | 107.3° |
| O14 | C15 | C17 | 106.8° | 109.9° |
| C18 | C15 | C16 | 109.8° | 109.9° |
| C18 | C15 | C17 | 106.4° | 109.9° |
| C15 | C18 | H17 | 109.5° | 109.5° |
| C15 | C18 | H18 | 109.5° | 109.5° |
| C15 | C18 | H19 | 109.5° | 109.5° |
| C2 | N3 | C4 | 120.3° | 121.0° |
| C6 | N5 | C4 | 122.2° | 119.8° |
| C6 | N5 | N9 | 127.8° | 132.2° |
| N5 | C6 | H1 | 120.6° | 120.5° |
| C16 | C15 | C17 | 112.6° | 109.8° |
| C15 | C16 | H15 | 110.5° | 110.5° |
| C15 | C16 | H16 | 110.5° | 110.5° |
| C15 | C17 | H20 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.5° | 109.4° |
| C15 | C17 | H22 | 109.5° | 109.5° |
| N3 | C4 | N5 | 122.3° | 120.7° |
| N3 | C4 | C7 | 129.0° | 132.5° |
| C4 | N5 | N9 | 110.1° | 108.0° |
| N5 | C4 | C7 | 108.6° | 106.8° |
| N5 | N9 | C8 | 107.9° | 109.3° |
| C4 | C7 | C8 | 103.8° | 107.1° |
| C4 | C7 | C19 | 130.6° | 126.4° |
| N9 | C8 | C7 | 109.5° | 108.8° |
| N9 | C8 | H2 | 125.3° | 125.6° |
| C8 | C7 | C19 | 125.4° | 126.4° |
| C7 | C8 | H2 | 125.3° | 125.5° |
| C7 | C19 | C20 | 120.2° | 120.9° |
| C7 | C19 | C24 | 121.1° | 120.9° |
| C20 | C19 | C24 | 118.7° | 118.2° |
| C19 | C20 | C21 | 121.1° | 119.0° |
| C19 | C20 | H12 | 119.5° | 120.5° |
| C19 | C24 | C23 | 118.4° | 119.1° |
| C19 | C24 | H14 | 120.8° | 120.4° |
| C20 | C21 | O25 | 125.9° | 119.6° |
| C20 | C21 | N22 | 117.4° | 120.8° |
| C21 | C20 | H12 | 119.5° | 120.5° |
| C26 | O25 | C21 | 127.3° | 117.0° |
| O25 | C26 | H9 | 109.5° | 109.5° |
| O25 | C26 | H10 | 109.5° | 109.5° |
| O25 | C26 | H11 | 109.5° | 109.5° |
| C24 | C23 | N22 | 120.7° | 120.9° |
| C24 | C23 | H13 | 119.6° | 119.5° |
| C23 | C24 | H14 | 120.8° | 120.4° |
| O25 | C21 | N22 | 116.7° | 119.6° |
| C21 | N22 | C23 | 123.7° | 122.0° |
| N22 | C23 | H13 | 119.7° | 119.6° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.4° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 110.7° |
| H9 | C26 | H10 | 109.5° | 109.4° |
| H9 | C26 | H11 | 109.4° | 109.4° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 110.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O10 | C1 | C2 | 158.0° | 180.0° |
| C11 | O10 | C1 | C6 | 22.5° | 0.3° |
| O10 | C11 | H3 | H4 | 120.0° | 120.0° |
| O10 | C11 | H3 | H5 | 120.0° | 120.0° |
| O10 | C11 | H4 | H5 | 120.0° | 120.1° |
| O10 | C1 | C2 | C12 | 0.9° | 0.3° |
| O10 | C1 | C2 | C6 | 179.5° | 179.7° |
| O10 | C1 | C2 | N3 | 179.7° | 179.7° |
| O10 | C1 | C6 | N5 | 179.4° | 179.7° |
| O10 | C1 | C6 | H1 | 0.7° | 0.2° |
| C1 | O10 | C11 | H3 | 180.0° | 60.0° |
| C1 | O10 | C11 | H4 | 60.0° | 180.0° |
| C1 | O10 | C11 | H5 | 60.0° | 59.9° |
| C12 | C13 | O14 | H7 | 120.4° | 118.5° |
| C12 | C13 | O14 | H8 | 120.4° | 118.5° |
| C13 | C12 | C2 | C16 | 114.4° | 112.7° |
| C13 | C12 | C2 | H6 | 119.0° | 123.7° |
| C13 | C12 | C16 | H6 | 117.8° | 118.2° |
| C13 | C12 | C2 | C1 | 61.0° | 72.3° |
| C12 | C13 | O14 | C15 | 4.5° | 40.1° |
| C13 | C12 | C2 | N3 | 118.4° | 107.7° |
| C13 | C12 | C16 | C15 | 3.8° | 20.9° |
| C12 | C13 | H7 | H8 | 118.8° | 123.0° |
| C13 | C12 | C16 | H15 | 123.1° | 97.8° |
| C13 | C12 | C16 | H16 | 115.6° | 139.6° |
| O14 | C13 | C12 | C2 | 123.1° | 155.2° |
| O14 | C13 | C12 | C16 | 0.2° | 37.0° |
| C13 | O14 | C15 | C18 | 128.9° | 146.0° |
| C13 | O14 | C15 | C16 | 6.9° | 26.5° |
| C13 | O14 | C15 | C17 | 114.8° | 92.9° |
| O14 | C13 | C12 | H6 | 117.8° | 81.2° |
| O14 | C13 | H7 | H8 | 118.8° | 123.0° |
| C2 | C12 | C16 | H6 | 126.5° | 123.6° |
| C12 | C2 | C1 | N3 | 179.4° | 180.0° |
| C12 | C2 | C1 | C6 | 178.6° | 180.0° |
| C2 | C12 | C16 | C15 | 111.9° | 139.1° |
| C12 | C2 | N3 | C4 | 178.3° | 180.0° |
| C2 | C12 | C13 | H7 | 116.5° | 86.3° |
| C2 | C12 | C13 | H8 | 2.7° | 36.7° |
| C2 | C12 | C16 | H15 | 7.5° | 20.4° |
| C2 | C12 | C16 | H16 | 128.8° | 102.3° |
| C16 | C12 | C2 | C1 | 175.4° | 175.0° |
| C12 | C16 | C15 | O14 | 6.6° | 2.0° |
| C12 | C16 | C15 | C18 | 130.1° | 121.6° |
| C16 | C12 | C2 | N3 | 4.0° | 4.9° |
| C12 | C16 | C15 | H15 | 119.3° | 118.7° |
| C12 | C16 | C15 | H16 | 119.3° | 118.7° |
| C12 | C16 | C15 | C17 | 111.5° | 117.4° |
| C16 | C12 | C13 | H7 | 120.6° | 155.5° |
| C16 | C12 | C13 | H8 | 120.2° | 81.5° |
| C12 | C16 | H15 | H16 | 121.9° | 122.6° |
| C2 | C1 | C6 | N5 | 0.1° | 0.0° |
| C1 | C2 | N3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | H1 | 179.8° | 180.0° |
| C1 | C2 | C12 | H6 | 58.1° | 51.4° |
| C6 | C1 | C2 | N3 | 0.8° | 0.0° |
| C1 | C6 | N5 | H1 | 180.0° | 180.0° |
| C1 | C6 | N5 | C4 | 0.8° | 0.0° |
| C1 | C6 | N5 | N9 | 179.4° | 180.0° |
| O14 | C15 | C18 | C16 | 121.3° | 117.9° |
| O14 | C15 | C18 | C17 | 116.6° | 121.1° |
| O14 | C15 | C16 | C17 | 118.1° | 119.4° |
| C15 | O14 | C13 | H7 | 124.9° | 158.5° |
| C15 | O14 | C13 | H8 | 115.9° | 78.4° |
| O14 | C15 | C16 | H15 | 125.9° | 120.7° |
| O14 | C15 | C16 | H16 | 112.7° | 116.7° |
| O14 | C15 | C18 | H17 | 180.0° | 178.2° |
| O14 | C15 | C18 | H18 | 60.0° | 58.2° |
| O14 | C15 | C18 | H19 | 60.0° | 61.8° |
| O14 | C15 | C17 | H20 | 180.0° | 177.8° |
| O14 | C15 | C17 | H21 | 60.0° | 62.2° |
| O14 | C15 | C17 | H22 | 60.0° | 57.8° |
| C18 | C15 | C16 | C17 | 118.4° | 121.0° |
| C18 | C15 | C16 | H15 | 110.6° | 119.7° |
| C18 | C15 | C16 | H16 | 10.8° | 2.9° |
| C15 | C18 | H17 | H18 | 120.0° | 120.0° |
| C15 | C18 | H17 | H19 | 120.0° | 120.0° |
| C15 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | C15 | C17 | H20 | 59.7° | 61.0° |
| C18 | C15 | C17 | H21 | 60.3° | 59.0° |
| C18 | C15 | C17 | H22 | 179.7° | 179.0° |
| C2 | N3 | C4 | N5 | 0.5° | 0.0° |
| C2 | N3 | C4 | C7 | 177.6° | 180.0° |
| N3 | C2 | C12 | H6 | 122.6° | 128.6° |
| C6 | N5 | C4 | N3 | 0.5° | 0.0° |
| C6 | N5 | C4 | N9 | 178.8° | 180.0° |
| C6 | N5 | C4 | C7 | 177.1° | 180.0° |
| C6 | N5 | N9 | C8 | 179.5° | 179.9° |
| C15 | C16 | C12 | H6 | 121.6° | 97.3° |
| C15 | C16 | H15 | H16 | 122.0° | 122.6° |
| C16 | C15 | C18 | H17 | 58.7° | 60.3° |
| C16 | C15 | C18 | H18 | 61.3° | 59.7° |
| C16 | C15 | C18 | H19 | 178.7° | 179.7° |
| C16 | C15 | C17 | H20 | 60.7° | 60.0° |
| C16 | C15 | C17 | H21 | 179.3° | 180.0° |
| C16 | C15 | C17 | H22 | 59.3° | 60.0° |
| C17 | C15 | C16 | H15 | 7.8° | 1.3° |
| C17 | C15 | C16 | H16 | 129.2° | 123.9° |
| C17 | C15 | C18 | H17 | 63.4° | 60.7° |
| C17 | C15 | C18 | H18 | 176.6° | 179.3° |
| C17 | C15 | C18 | H19 | 56.6° | 59.3° |
| C15 | C17 | H20 | H21 | 120.0° | 120.0° |
| C15 | C17 | H20 | H22 | 120.0° | 120.0° |
| C15 | C17 | H21 | H22 | 120.0° | 120.0° |
| N3 | C4 | N5 | C7 | 177.6° | 179.9° |
| N3 | C4 | N5 | N9 | 179.3° | 180.0° |
| N3 | C4 | C7 | C8 | 179.3° | 180.0° |
| N3 | C4 | C7 | C19 | 3.9° | 0.0° |
| C4 | N5 | N9 | C8 | 0.8° | 0.1° |
| N5 | C4 | C7 | C8 | 3.2° | 0.0° |
| N5 | C4 | C7 | C19 | 178.7° | 179.9° |
| C4 | N5 | C6 | H1 | 179.2° | 180.0° |
| N9 | N5 | C4 | C7 | 1.7° | 0.1° |
| N5 | N9 | C8 | C7 | 2.9° | 0.1° |
| N9 | N5 | C6 | H1 | 0.6° | 0.0° |
| N5 | N9 | C8 | H2 | 177.1° | 179.9° |
| C4 | C7 | C8 | N9 | 3.7° | 0.0° |
| C4 | C7 | C8 | C19 | 175.8° | 180.0° |
| C4 | C7 | C19 | C20 | 25.8° | 130.0° |
| C4 | C7 | C19 | C24 | 154.9° | 50.0° |
| C4 | C7 | C8 | H2 | 176.2° | 179.9° |
| N9 | C8 | C7 | H2 | 180.0° | 180.0° |
| N9 | C8 | C7 | C19 | 179.5° | 180.0° |
| C8 | C7 | C19 | C20 | 148.8° | 50.0° |
| C8 | C7 | C19 | C24 | 30.5° | 130.0° |
| C7 | C19 | C20 | C24 | 179.3° | 180.0° |
| C7 | C19 | C20 | C21 | 178.5° | 180.0° |
| C7 | C19 | C24 | C23 | 178.0° | 179.7° |
| C19 | C7 | C8 | H2 | 0.4° | 0.0° |
| C7 | C19 | C20 | H12 | 1.5° | 0.0° |
| C7 | C19 | C24 | H14 | 2.0° | 0.0° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 1.3° | 0.3° |
| C19 | C20 | C21 | O25 | 179.7° | 180.0° |
| C19 | C20 | C21 | N22 | 1.3° | 0.3° |
| C20 | C19 | C24 | H14 | 178.7° | 180.0° |
| C24 | C19 | C20 | C21 | 0.8° | 0.0° |
| C19 | C24 | C23 | H14 | 180.0° | 179.7° |
| C19 | C24 | C23 | N22 | 0.2° | 0.2° |
| C24 | C19 | C20 | H12 | 179.2° | 180.0° |
| C19 | C24 | C23 | H13 | 179.8° | 179.7° |
| C20 | C21 | O25 | C26 | 10.0° | 179.7° |
| C20 | C21 | O25 | N22 | 179.0° | 179.7° |
| C20 | C21 | N22 | C23 | 3.0° | 0.3° |
| C26 | O25 | C21 | N22 | 171.0° | 0.0° |
| O25 | C26 | H9 | H10 | 120.0° | 120.1° |
| O25 | C26 | H9 | H11 | 120.0° | 120.0° |
| O25 | C26 | H10 | H11 | 120.0° | 120.1° |
| C24 | C23 | N22 | C21 | 2.5° | 0.1° |
| C24 | C23 | N22 | H13 | 180.0° | 179.9° |
| O25 | C21 | N22 | C23 | 177.9° | 180.0° |
| C21 | O25 | C26 | H9 | 180.0° | 60.0° |
| C21 | O25 | C26 | H10 | 60.0° | 60.0° |
| C21 | O25 | C26 | H11 | 60.0° | 180.0° |
| O25 | C21 | C20 | H12 | 0.3° | 0.0° |
| N22 | C21 | C20 | H12 | 178.8° | 179.7° |
| C21 | N22 | C23 | H13 | 177.5° | 180.0° |
| N22 | C23 | C24 | H14 | 179.8° | 180.0° |
| H3 | C11 | H4 | H5 | 119.9° | 119.9° |
| H6 | C12 | C13 | H7 | 2.6° | 37.3° |
| H6 | C12 | C13 | H8 | 121.8° | 160.3° |
| H6 | C12 | C16 | H15 | 119.0° | 144.0° |
| H6 | C12 | C16 | H16 | 2.3° | 21.4° |
| H9 | C26 | H10 | H11 | 120.0° | 119.9° |
| H13 | C23 | C24 | H14 | 0.2° | 0.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
