HFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C | sing | 1.54Å | 1.52Å | |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C | N | sing | 1.46Å | 1.45Å | |
| C | O | sing | 1.44Å | 1.41Å | |
| C3 | O | sing | 1.44Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | N | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| N | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| CL | C16 | sing | 1.74Å | 1.73Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.34Å | |
| C6 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N5 | sing | 1.38Å | 1.35Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C10 | sing | 1.46Å | 1.46Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 109.9° | 110.5° |
| O2 | C2 | C3 | 110.3° | 110.5° |
| O2 | C2 | H2 | 112.3° | 110.5° |
| C2 | O2 | H7 | 109.5° | 114.0° |
| O3 | C1 | C2 | 112.5° | 110.5° |
| O3 | C1 | C | 109.3° | 110.6° |
| C1 | O3 | H8 | 109.5° | 114.0° |
| O3 | C1 | H1 | 112.5° | 110.4° |
| C1 | C2 | C3 | 102.9° | 104.1° |
| C2 | C1 | C | 100.1° | 104.0° |
| C2 | C1 | H1 | 110.8° | 110.6° |
| C1 | C2 | H2 | 110.6° | 110.5° |
| C2 | C3 | O | 106.4° | 104.8° |
| C2 | C3 | C4 | 114.3° | 110.4° |
| C3 | C2 | H2 | 110.5° | 110.6° |
| C2 | C3 | H3 | 108.3° | 110.4° |
| C1 | C | N | 115.5° | 110.4° |
| C1 | C | O | 106.1° | 104.8° |
| C1 | C | H | 107.9° | 110.4° |
| C | C1 | H1 | 110.9° | 110.5° |
| C8 | N3 | C9 | 111.2° | 120.7° |
| N3 | C8 | N2 | 128.6° | 122.4° |
| N3 | C8 | H9 | 115.7° | 118.8° |
| N3 | C9 | N | 127.6° | 134.8° |
| N3 | C9 | C6 | 126.6° | 119.1° |
| C8 | N2 | C7 | 118.9° | 121.2° |
| N2 | C8 | H9 | 115.7° | 118.8° |
| N | C | O | 109.1° | 110.4° |
| C | N | C9 | 125.2° | 126.3° |
| C | N | C5 | 128.6° | 126.3° |
| N | C | H | 108.8° | 110.3° |
| C | O | C3 | 108.7° | 105.3° |
| O | C | H | 109.3° | 110.4° |
| O | C3 | C4 | 109.8° | 110.4° |
| O | C3 | H3 | 109.5° | 110.3° |
| C3 | C4 | O1 | 111.6° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C4 | H5 | 109.0° | 109.4° |
| C4 | C3 | H3 | 108.5° | 110.4° |
| N2 | C7 | C6 | 117.6° | 118.5° |
| N2 | C7 | N4 | 118.2° | 120.8° |
| N | C9 | C6 | 105.8° | 106.1° |
| C9 | N | C5 | 105.8° | 107.4° |
| C9 | C6 | C7 | 117.0° | 118.2° |
| C9 | C6 | N1 | 110.9° | 107.3° |
| N | C5 | N1 | 114.0° | 109.8° |
| N | C5 | N5 | 123.3° | 125.1° |
| CL | C16 | C15 | 117.8° | 120.0° |
| CL | C16 | C11 | 119.8° | 120.0° |
| O1 | C4 | H4 | 108.9° | 109.5° |
| O1 | C4 | H5 | 108.9° | 109.5° |
| C4 | O1 | H6 | 109.5° | 114.0° |
| C6 | C7 | N4 | 123.7° | 120.7° |
| C7 | C6 | N1 | 132.0° | 134.5° |
| C7 | N4 | H11 | 109.5° | 120.0° |
| C7 | N4 | H10 | 109.5° | 119.9° |
| C6 | N1 | C5 | 103.4° | 109.4° |
| N1 | C5 | N5 | 122.4° | 125.1° |
| C5 | N5 | C10 | 123.1° | 120.0° |
| C5 | N5 | H12 | 106.0° | 120.0° |
| C16 | C15 | C14 | 119.2° | 120.0° |
| C15 | C16 | C11 | 122.3° | 120.0° |
| C16 | C15 | H18 | 120.4° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H17 | 120.0° | 119.9° |
| C14 | C15 | H18 | 120.4° | 120.0° |
| C16 | C11 | C10 | 121.8° | 120.0° |
| C16 | C11 | C12 | 117.0° | 120.0° |
| N5 | C10 | C11 | 116.3° | 109.5° |
| N5 | C10 | H14 | 107.8° | 109.5° |
| N5 | C10 | H13 | 107.7° | 109.5° |
| C10 | N5 | H12 | 106.0° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H16 | 119.9° | 120.0° |
| C13 | C14 | H17 | 120.0° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C11 | C10 | H14 | 107.7° | 109.4° |
| C11 | C10 | H13 | 107.8° | 109.4° |
| C11 | C12 | C13 | 121.4° | 120.0° |
| C11 | C12 | H15 | 119.3° | 120.0° |
| C13 | C12 | H15 | 119.3° | 120.0° |
| C12 | C13 | H16 | 119.9° | 120.0° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.4° |
| H11 | N4 | H10 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | O3 | 34.3° | 0.0° |
| O2 | C2 | C1 | C3 | 117.4° | 118.6° |
| O2 | C2 | C1 | H2 | 124.5° | 122.7° |
| O2 | C2 | C3 | H2 | 124.7° | 122.7° |
| O2 | C2 | C1 | C | 81.6° | 118.6° |
| O2 | C2 | C3 | O | 95.3° | 142.6° |
| O2 | C2 | C3 | C4 | 143.3° | 98.6° |
| O2 | C2 | C1 | H1 | 161.3° | 122.7° |
| O2 | C2 | C3 | H3 | 22.3° | 23.8° |
| O3 | C1 | C2 | C | 115.9° | 118.7° |
| O3 | C1 | C2 | H1 | 127.0° | 122.6° |
| O3 | C1 | C2 | C3 | 151.8° | 118.6° |
| O3 | C1 | C | H1 | 124.7° | 122.6° |
| O3 | C1 | C | N | 81.5° | 98.5° |
| O3 | C1 | C | O | 157.5° | 142.6° |
| O3 | C1 | C | H | 40.4° | 23.7° |
| O3 | C1 | C2 | H2 | 90.2° | 122.6° |
| C1 | C2 | C3 | H2 | 118.1° | 118.7° |
| C2 | C1 | C | H1 | 117.0° | 118.8° |
| C2 | C1 | C | N | 160.2° | 142.8° |
| C2 | C1 | C | O | 39.2° | 23.9° |
| C1 | C2 | C3 | O | 21.8° | 24.0° |
| C1 | C2 | C3 | C4 | 99.5° | 142.8° |
| C2 | C1 | O3 | H8 | 180.0° | 65.3° |
| C2 | C1 | C | H | 77.9° | 94.9° |
| C1 | C2 | O2 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 139.4° | 94.8° |
| C3 | C2 | C1 | C | 35.9° | 0.0° |
| C2 | C3 | O | C | 2.8° | 40.5° |
| C2 | C3 | O | C4 | 124.2° | 118.8° |
| C2 | C3 | O | H3 | 116.8° | 118.9° |
| C2 | C3 | C4 | H3 | 121.0° | 122.4° |
| C2 | C3 | C4 | O1 | 51.1° | 175.0° |
| C2 | C3 | C4 | H4 | 171.5° | 55.0° |
| C2 | C3 | C4 | H5 | 69.2° | 65.0° |
| C3 | C2 | C1 | H1 | 81.3° | 118.7° |
| C3 | C2 | O2 | H7 | 67.3° | 65.4° |
| C1 | C | N | O | 119.3° | 115.4° |
| C1 | C | N | H | 121.5° | 122.3° |
| C1 | C | O | H | 116.2° | 118.9° |
| C1 | C | O | C3 | 26.8° | 40.5° |
| C1 | C | N | C9 | 116.1° | 71.9° |
| C1 | C | N | C5 | 56.1° | 107.8° |
| C | C1 | O3 | H8 | 69.8° | 180.0° |
| C | C1 | C2 | H2 | 153.9° | 118.7° |
| N3 | C8 | N2 | H9 | 180.0° | 179.2° |
| N3 | C8 | N2 | C7 | 1.1° | 0.8° |
| C8 | N3 | C9 | N | 179.7° | 179.1° |
| C8 | N3 | C9 | C6 | 0.6° | 0.6° |
| C9 | N3 | C8 | N2 | 2.5° | 1.1° |
| N3 | C9 | N | C | 7.0° | 0.3° |
| N3 | C9 | N | C6 | 179.7° | 179.7° |
| N3 | C9 | N | C5 | 179.3° | 180.0° |
| N3 | C9 | C6 | C7 | 2.4° | 0.2° |
| N3 | C9 | C6 | N1 | 178.9° | 179.8° |
| C9 | N3 | C8 | H9 | 177.5° | 179.7° |
| C8 | N2 | C7 | C6 | 2.3° | 0.1° |
| C8 | N2 | C7 | N4 | 170.7° | 180.0° |
| N | C | O | H | 118.9° | 122.2° |
| N | C | O | C3 | 151.8° | 159.4° |
| C | N | C9 | C5 | 173.7° | 179.7° |
| C | N | C9 | C6 | 172.7° | 180.0° |
| C | N | C5 | N1 | 173.2° | 179.7° |
| C | N | C5 | N5 | 1.7° | 0.0° |
| N | C | C1 | H1 | 43.1° | 24.1° |
| C | O | C3 | C4 | 127.0° | 159.3° |
| O | C | N | C9 | 124.5° | 43.6° |
| O | C | N | C5 | 63.2° | 136.7° |
| O | C | C1 | H1 | 77.8° | 94.8° |
| C | O | C3 | H3 | 114.1° | 78.4° |
| O | C3 | C4 | H3 | 119.6° | 122.3° |
| O | C3 | C4 | O1 | 68.3° | 69.6° |
| O | C3 | C4 | H4 | 52.0° | 170.4° |
| O | C3 | C4 | H5 | 171.4° | 50.4° |
| C3 | O | C | H | 89.4° | 78.5° |
| O | C3 | C2 | H2 | 139.9° | 94.7° |
| C3 | C4 | O1 | H4 | 120.3° | 120.0° |
| C3 | C4 | O1 | H5 | 120.3° | 120.0° |
| C3 | C4 | H4 | H5 | 119.0° | 120.0° |
| C4 | C3 | C2 | H2 | 18.6° | 24.1° |
| C3 | C4 | O1 | H6 | 180.0° | 180.0° |
| N2 | C7 | C6 | C9 | 3.8° | 0.5° |
| N2 | C7 | C6 | N4 | 172.5° | 180.0° |
| N2 | C7 | C6 | N1 | 177.8° | 180.0° |
| C7 | N2 | C8 | H9 | 178.9° | 180.0° |
| N2 | C7 | N4 | H11 | 0.0° | 180.0° |
| N2 | C7 | N4 | H10 | 120.0° | 0.0° |
| N | C9 | C6 | C7 | 177.3° | 180.0° |
| N | C9 | C6 | N1 | 1.4° | 0.4° |
| C9 | N | C5 | N1 | 0.2° | 0.0° |
| C9 | N | C5 | N5 | 175.1° | 179.7° |
| C9 | N | C | H | 5.3° | 165.8° |
| C6 | C9 | N | C5 | 1.0° | 0.3° |
| C9 | C6 | C7 | N1 | 178.4° | 179.5° |
| C9 | C6 | C7 | N4 | 168.8° | 179.5° |
| C9 | C6 | N1 | C5 | 1.2° | 0.5° |
| N | C5 | N1 | C6 | 0.6° | 0.3° |
| N | C5 | N1 | N5 | 174.9° | 179.7° |
| N | C5 | N5 | C10 | 177.6° | 179.7° |
| N | C5 | N5 | H12 | 55.8° | 0.2° |
| C5 | N | C | H | 177.5° | 14.5° |
| CL | C16 | C15 | C11 | 178.1° | 179.4° |
| CL | C16 | C15 | C14 | 177.5° | 180.0° |
| CL | C16 | C11 | C10 | 0.3° | 0.3° |
| CL | C16 | C11 | C12 | 176.8° | 180.0° |
| CL | C16 | C15 | H18 | 2.5° | 0.6° |
| O1 | C4 | H4 | H5 | 119.0° | 120.0° |
| O1 | C4 | C3 | H3 | 172.1° | 52.7° |
| C7 | C6 | N1 | C5 | 177.2° | 180.0° |
| C6 | C7 | N4 | H11 | 172.5° | 0.0° |
| C6 | C7 | N4 | H10 | 67.5° | 180.0° |
| N4 | C7 | C6 | N1 | 9.6° | 0.0° |
| C7 | N4 | H11 | H10 | 120.0° | 180.0° |
| C6 | N1 | C5 | N5 | 174.4° | 180.0° |
| N1 | C5 | N5 | C10 | 7.9° | 0.0° |
| N1 | C5 | N5 | H12 | 129.7° | 179.9° |
| C5 | N5 | C10 | H12 | 121.8° | 179.9° |
| C5 | N5 | C10 | C11 | 81.7° | 180.0° |
| C5 | N5 | C10 | H14 | 39.3° | 60.0° |
| C5 | N5 | C10 | H13 | 157.3° | 60.0° |
| C16 | C15 | C14 | H18 | 180.0° | 179.5° |
| C16 | C15 | C14 | C13 | 0.3° | 0.2° |
| C15 | C16 | C11 | C10 | 178.4° | 179.7° |
| C15 | C16 | C11 | C12 | 1.3° | 0.6° |
| C16 | C15 | C14 | H17 | 179.7° | 179.7° |
| C14 | C15 | C16 | C11 | 0.6° | 0.6° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H16 | 179.5° | 180.0° |
| C16 | C11 | C10 | N5 | 58.6° | 75.3° |
| C16 | C11 | C10 | C12 | 177.0° | 179.7° |
| C16 | C11 | C12 | C13 | 1.1° | 0.3° |
| C16 | C11 | C10 | H14 | 179.6° | 44.7° |
| C16 | C11 | C10 | H13 | 62.4° | 164.7° |
| C16 | C11 | C12 | H15 | 179.0° | 179.7° |
| C11 | C16 | C15 | H18 | 179.4° | 180.0° |
| N5 | C10 | C11 | H14 | 121.0° | 120.0° |
| N5 | C10 | C11 | H13 | 121.0° | 120.0° |
| N5 | C10 | C11 | C12 | 124.4° | 105.0° |
| N5 | C10 | H14 | H13 | 116.9° | 120.1° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | H15 | 179.8° | 180.0° |
| C13 | C14 | C15 | H18 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 178.2° | 180.0° |
| C11 | C10 | H14 | H13 | 116.9° | 119.9° |
| C10 | C11 | C12 | H15 | 1.8° | 0.0° |
| C11 | C10 | N5 | H12 | 156.5° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H14 | 3.4° | 135.0° |
| C12 | C11 | C10 | H13 | 114.6° | 15.0° |
| C11 | C12 | C13 | H16 | 179.8° | 180.0° |
| C12 | C13 | C14 | H17 | 179.5° | 180.0° |
| H8 | O3 | C1 | H1 | 54.0° | 57.4° |
| H4 | C4 | C3 | H3 | 67.5° | 67.4° |
| H4 | C4 | O1 | H6 | 59.6° | 60.0° |
| H5 | C4 | C3 | H3 | 51.8° | 172.6° |
| H5 | C4 | O1 | H6 | 59.7° | 60.0° |
| H14 | C10 | N5 | H12 | 82.6° | 119.9° |
| H13 | C10 | N5 | H12 | 35.5° | 120.0° |
| H15 | C12 | C13 | H16 | 0.2° | 0.0° |
| H16 | C13 | C14 | H17 | 0.5° | 0.0° |
| H17 | C14 | C15 | H18 | 0.3° | 0.2° |
| H | C | C1 | H1 | 165.0° | 146.3° |
| H1 | C1 | C2 | H2 | 36.8° | 0.0° |
| H2 | C2 | O2 | H7 | 56.5° | 57.3° |
| H2 | C2 | C3 | H3 | 102.5° | 146.5° |
