2HY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.34Å | 1.36Å | |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| F1 | C11 | sing | 1.40Å | 1.32Å | |
| N1 | C4 | sing | 1.37Å | 1.37Å | |
| N1 | C5 | sing | 1.40Å | 1.40Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.52Å | 1.47Å | |
| C2 | C13 | sing | 1.51Å | 1.53Å | |
| F2 | C11 | sing | 1.40Å | 1.33Å | |
| O2 | C20 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | doub | 1.35Å | 1.48Å | |
| C3 | C20 | sing | 1.42Å | 1.50Å | |
| F3 | C11 | sing | 1.40Å | 1.32Å | |
| N3 | C19 | trip | 1.14Å | 1.17Å | |
| O3 | C20 | sing | 1.35Å | 1.43Å | |
| O3 | C21 | sing | 1.43Å | 1.42Å | |
| C4 | C23 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.43Å | 1.29Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | O33 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 122.1° | 118.9° |
| N1 | C1 | N2 | 121.5° | 122.1° |
| C1 | N1 | C4 | 122.3° | 123.7° |
| C1 | N1 | C5 | 118.1° | 118.2° |
| O1 | C1 | N2 | 116.4° | 118.9° |
| C1 | N2 | C2 | 124.0° | 118.5° |
| C1 | N2 | HN2 | 118.0° | 120.8° |
| F1 | C11 | F2 | 109.7° | 109.5° |
| F1 | C11 | F3 | 108.9° | 109.5° |
| F1 | C11 | C7 | 111.1° | 109.4° |
| C4 | N1 | C5 | 119.6° | 118.1° |
| N1 | C4 | C3 | 118.3° | 121.0° |
| N1 | C4 | C23 | 120.3° | 119.5° |
| N1 | C5 | C6 | 114.4° | 120.1° |
| N1 | C5 | C10 | 125.9° | 120.0° |
| N2 | C2 | C3 | 112.7° | 116.9° |
| N2 | C2 | C13 | 101.8° | 108.0° |
| N2 | C2 | H2 | 111.8° | 108.0° |
| C2 | N2 | HN2 | 118.0° | 120.8° |
| C3 | C2 | C13 | 107.7° | 107.6° |
| C2 | C3 | C4 | 120.5° | 117.8° |
| C2 | C3 | C20 | 112.3° | 121.1° |
| C3 | C2 | H2 | 106.3° | 108.3° |
| C2 | C13 | C14 | 121.3° | 119.8° |
| C2 | C13 | C18 | 121.9° | 119.8° |
| C13 | C2 | H2 | 116.6° | 107.8° |
| F2 | C11 | F3 | 105.8° | 109.5° |
| F2 | C11 | C7 | 105.9° | 109.5° |
| O2 | C20 | C3 | 126.4° | 120.0° |
| O2 | C20 | O3 | 122.7° | 120.0° |
| C4 | C3 | C20 | 127.1° | 121.1° |
| C3 | C4 | C23 | 121.4° | 119.5° |
| C3 | C20 | O3 | 110.9° | 120.0° |
| F3 | C11 | C7 | 115.2° | 109.5° |
| N3 | C19 | C16 | 176.8° | 180.0° |
| C20 | O3 | C21 | 123.8° | 117.0° |
| O3 | C21 | C22 | 104.6° | 109.5° |
| O3 | C21 | H21 | 111.2° | 109.5° |
| O3 | C21 | H21A | 111.1° | 109.5° |
| C4 | C23 | H23 | 109.5° | 109.5° |
| C4 | C23 | H23A | 109.5° | 109.5° |
| C4 | C23 | H23B | 109.5° | 109.5° |
| C6 | C5 | C10 | 119.7° | 119.9° |
| C5 | C6 | C7 | 121.7° | 119.9° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C5 | C10 | C9 | 119.4° | 119.9° |
| C5 | C10 | H10 | 120.3° | 120.1° |
| C6 | C7 | C8 | 117.9° | 120.1° |
| C6 | C7 | C11 | 122.5° | 120.0° |
| C7 | C6 | H6 | 119.2° | 120.1° |
| C8 | C7 | C11 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C8 | C9 | C10 | 121.1° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 119.5° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.0° |
| C14 | C13 | C18 | 116.7° | 120.3° |
| C13 | C14 | C15 | 122.3° | 120.2° |
| C13 | C14 | H14 | 118.8° | 119.9° |
| C13 | C18 | C17 | 121.3° | 120.1° |
| C13 | C18 | H18 | 119.4° | 119.9° |
| C14 | C15 | C16 | 119.9° | 119.8° |
| C15 | C14 | H14 | 118.9° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.1° |
| C15 | C16 | C17 | 118.8° | 119.7° |
| C15 | C16 | C19 | 119.8° | 120.2° |
| C16 | C15 | H15 | 120.0° | 120.1° |
| C17 | C16 | C19 | 121.3° | 120.1° |
| C16 | C17 | C18 | 121.0° | 119.8° |
| C16 | C17 | H17 | 119.5° | 120.1° |
| C18 | C17 | H17 | 119.5° | 120.1° |
| C17 | C18 | H18 | 119.4° | 119.9° |
| C21 | C22 | O33 | 106.6° | 109.4° |
| C22 | C21 | H21 | 111.1° | 109.5° |
| C22 | C21 | H21A | 111.1° | 109.4° |
| C21 | C22 | H22 | 110.5° | 109.4° |
| C21 | C22 | H22A | 110.5° | 109.5° |
| O33 | C22 | H22 | 110.4° | 109.5° |
| O33 | C22 | H22A | 110.4° | 109.5° |
| C22 | O33 | HO33 | 109.5° | 114.0° |
| H21 | C21 | H21A | 107.7° | 109.5° |
| H22 | C22 | H22A | 108.5° | 109.5° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | N2 | 179.5° | 179.7° |
| C1 | N1 | C4 | C5 | 179.5° | 180.0° |
| N1 | C1 | N2 | C2 | 5.2° | 0.0° |
| C1 | N1 | C4 | C3 | 1.9° | 0.0° |
| C1 | N1 | C4 | C23 | 177.2° | 180.0° |
| C1 | N1 | C5 | C6 | 96.6° | 89.0° |
| C1 | N1 | C5 | C10 | 81.0° | 90.7° |
| N1 | C1 | N2 | HN2 | 174.8° | 180.0° |
| O1 | C1 | N1 | C4 | 178.3° | 180.0° |
| O1 | C1 | N1 | C5 | 2.2° | 0.0° |
| O1 | C1 | N2 | C2 | 175.3° | 179.7° |
| O1 | C1 | N2 | HN2 | 4.7° | 0.3° |
| N2 | C1 | N1 | C4 | 1.2° | 0.3° |
| N2 | C1 | N1 | C5 | 178.4° | 179.7° |
| C1 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 9.7° | 0.5° |
| C1 | N2 | C2 | C13 | 105.4° | 121.9° |
| C1 | N2 | C2 | H2 | 129.5° | 121.9° |
| F1 | C11 | F2 | F3 | 117.3° | 120.0° |
| F1 | C11 | F2 | C7 | 120.0° | 119.9° |
| F1 | C11 | F3 | C7 | 125.6° | 120.0° |
| F1 | C11 | C7 | C6 | 148.1° | 90.0° |
| F1 | C11 | C7 | C8 | 35.1° | 90.1° |
| N1 | C4 | C3 | C2 | 3.5° | 0.5° |
| N1 | C4 | C3 | C23 | 179.1° | 180.0° |
| N1 | C4 | C3 | C20 | 179.9° | 179.8° |
| C4 | N1 | C5 | C6 | 82.9° | 91.0° |
| C4 | N1 | C5 | C10 | 99.4° | 89.3° |
| N1 | C4 | C23 | H23 | 180.0° | 0.1° |
| N1 | C4 | C23 | H23A | 60.0° | 120.1° |
| N1 | C4 | C23 | H23B | 60.0° | 120.0° |
| C5 | N1 | C4 | C3 | 177.6° | 180.0° |
| C5 | N1 | C4 | C23 | 3.3° | 0.0° |
| N1 | C5 | C6 | C10 | 177.8° | 179.7° |
| N1 | C5 | C6 | C7 | 179.7° | 180.0° |
| N1 | C5 | C10 | C9 | 178.7° | 179.7° |
| N1 | C5 | C6 | H6 | 0.3° | 0.1° |
| N1 | C5 | C10 | H10 | 1.3° | 0.0° |
| N2 | C2 | C3 | C13 | 111.5° | 121.6° |
| N2 | C2 | C3 | H2 | 122.9° | 122.2° |
| N2 | C2 | C13 | H2 | 122.0° | 116.4° |
| N2 | C2 | C3 | C4 | 8.6° | 0.7° |
| N2 | C2 | C3 | C20 | 174.5° | 180.0° |
| N2 | C2 | C13 | C14 | 63.8° | 140.0° |
| N2 | C2 | C13 | C18 | 114.3° | 40.3° |
| C3 | C2 | C13 | H2 | 119.3° | 116.6° |
| C2 | C3 | C20 | O2 | 179.1° | 180.0° |
| C2 | C3 | C4 | C20 | 176.4° | 179.3° |
| C2 | C3 | C20 | O3 | 0.7° | 0.0° |
| C2 | C3 | C4 | C23 | 177.4° | 179.5° |
| C3 | C2 | C13 | C14 | 54.9° | 93.0° |
| C3 | C2 | C13 | C18 | 127.0° | 86.8° |
| C3 | C2 | N2 | HN2 | 170.3° | 179.5° |
| C13 | C2 | C3 | C4 | 102.9° | 122.3° |
| C13 | C2 | C3 | C20 | 74.0° | 58.4° |
| C2 | C13 | C14 | C18 | 178.2° | 179.7° |
| C2 | C13 | C14 | C15 | 177.9° | 180.0° |
| C2 | C13 | C18 | C17 | 178.4° | 179.7° |
| C13 | C2 | N2 | HN2 | 74.7° | 58.1° |
| C2 | C13 | C14 | H14 | 2.1° | 0.0° |
| C2 | C13 | C18 | H18 | 1.6° | 0.0° |
| F2 | C11 | F3 | C7 | 116.6° | 120.0° |
| F2 | C11 | C7 | C6 | 92.9° | 29.9° |
| F2 | C11 | C7 | C8 | 83.9° | 150.0° |
| O2 | C20 | C3 | C4 | 4.2° | 0.8° |
| O2 | C20 | C3 | O3 | 178.4° | 180.0° |
| O2 | C20 | O3 | C21 | 27.3° | 0.0° |
| C4 | C3 | C20 | O3 | 177.4° | 179.2° |
| C4 | C3 | C2 | H2 | 131.5° | 121.4° |
| C3 | C4 | C23 | H23 | 0.9° | 179.9° |
| C3 | C4 | C23 | H23A | 119.1° | 59.9° |
| C3 | C4 | C23 | H23B | 120.9° | 60.0° |
| C3 | C20 | O3 | C21 | 151.1° | 180.0° |
| C20 | C3 | C4 | C23 | 1.0° | 0.2° |
| C20 | C3 | C2 | H2 | 51.6° | 57.8° |
| F3 | C11 | C7 | C6 | 23.6° | 150.0° |
| F3 | C11 | C7 | C8 | 159.6° | 30.0° |
| N3 | C19 | C16 | C15 | 11.5° | 1.8° |
| N3 | C19 | C16 | C17 | 169.8° | 178.2° |
| C20 | O3 | C21 | C22 | 98.4° | 180.0° |
| C20 | O3 | C21 | H21 | 141.6° | 60.0° |
| C20 | O3 | C21 | H21A | 21.6° | 60.0° |
| O3 | C21 | C22 | H21 | 120.0° | 120.0° |
| O3 | C21 | C22 | H21A | 120.0° | 120.0° |
| O3 | C21 | C22 | O33 | 157.5° | 65.0° |
| O3 | C21 | H21 | H21A | 122.0° | 120.0° |
| O3 | C21 | C22 | H22 | 82.5° | 175.0° |
| O3 | C21 | C22 | H22A | 37.5° | 55.0° |
| C4 | C23 | H23 | H23A | 120.0° | 120.0° |
| C4 | C23 | H23 | H23B | 120.0° | 120.0° |
| C4 | C23 | H23A | H23B | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.0° |
| C5 | C6 | C7 | C11 | 178.4° | 180.0° |
| C6 | C5 | C10 | C9 | 1.2° | 0.6° |
| C6 | C5 | C10 | H10 | 178.8° | 179.7° |
| C10 | C5 | C6 | C7 | 1.9° | 0.3° |
| C5 | C10 | C9 | C8 | 0.1° | 0.6° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C5 | C6 | H6 | 178.1° | 179.8° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| C6 | C7 | C8 | C11 | 177.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H8 | 179.5° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | H6 | 178.5° | 179.9° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C11 | C7 | C8 | C9 | 177.4° | 180.0° |
| C11 | C7 | C6 | H6 | 1.6° | 0.0° |
| C11 | C7 | C8 | H8 | 2.6° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 179.8° | 179.7° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C14 | C13 | C2 | H2 | 174.2° | 23.6° |
| C13 | C14 | C15 | H15 | 179.2° | 179.9° |
| C14 | C13 | C18 | H18 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C2 | H2 | 7.7° | 156.6° |
| C18 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C18 | C17 | H17 | 179.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C14 | C15 | C16 | C19 | 179.6° | 180.0° |
| C15 | C16 | C17 | C19 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C16 | C15 | C14 | H14 | 179.1° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C19 | C16 | C17 | C18 | 179.1° | 179.8° |
| C19 | C16 | C15 | H15 | 0.4° | 0.1° |
| C19 | C16 | C17 | H17 | 0.9° | 0.1° |
| C21 | C22 | O33 | H22 | 120.0° | 120.0° |
| C21 | C22 | O33 | H22A | 120.0° | 120.0° |
| C22 | C21 | H21 | H21A | 122.0° | 119.9° |
| C21 | C22 | H22 | H22A | 121.2° | 120.0° |
| C21 | C22 | O33 | HO33 | 180.0° | 180.0° |
| O33 | C22 | C21 | H21 | 37.5° | 55.0° |
| O33 | C22 | C21 | H21A | 82.5° | 175.0° |
| O33 | C22 | H22 | H22A | 121.2° | 120.1° |
| H2 | C2 | N2 | HN2 | 50.5° | 58.2° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.8° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 157.5° | 65.0° |
| H21 | C21 | C22 | H22A | 82.5° | 175.0° |
| H21A | C21 | C22 | H22 | 37.5° | 55.0° |
| H21A | C21 | C22 | H22A | 157.5° | 65.0° |
| H22 | C22 | O33 | HO33 | 60.0° | 60.1° |
| H22A | C22 | O33 | HO33 | 60.0° | 60.0° |
| H23 | C23 | H23A | H23B | 119.9° | 120.0° |
