HDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C9 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.50Å | Aromatic |
| N8 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C2 | C1 | doub | 1.35Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.06Å | |
| N6 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.06Å | |
| C7 | C11 | sing | 1.47Å | 1.47Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.06Å | |
| C13 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.06Å | |
| N14 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N17 | sing | 1.38Å | 1.36Å | |
| N17 | C18 | sing | 1.40Å | 1.36Å | |
| N17 | H17 | sing | 0.97Å | 0.99Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.06Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.06Å | |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.06Å | |
| C21 | O24 | sing | 1.36Å | 1.40Å | |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | O31 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| O31 | H31 | sing | 0.97Å | 0.99Å | |
| C27 | N28 | sing | 1.47Å | 1.47Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N28 | C30 | sing | 1.47Å | 1.46Å | |
| N28 | C29 | sing | 1.47Å | 1.46Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.4° | 109.5° |
| C10 | C9 | N8 | 124.0° | 125.9° |
| C10 | C9 | C7 | 127.0° | 125.8° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| N8 | C9 | C7 | 108.9° | 108.3° |
| C9 | N8 | C5 | 108.3° | 109.7° |
| C9 | C7 | N6 | 104.9° | 106.6° |
| C9 | C7 | C11 | 129.7° | 126.7° |
| N8 | C5 | C4 | 127.1° | 132.0° |
| N8 | C5 | N6 | 113.0° | 108.4° |
| C4 | C5 | N6 | 119.9° | 119.6° |
| C5 | C4 | C3 | 117.5° | 119.4° |
| C5 | C4 | H4 | 121.2° | 120.3° |
| C5 | N6 | C1 | 124.1° | 120.5° |
| C5 | N6 | C7 | 104.9° | 107.0° |
| C3 | C4 | H4 | 121.3° | 120.4° |
| C4 | C3 | C2 | 121.2° | 119.7° |
| C4 | C3 | H3 | 119.4° | 120.1° |
| C2 | C3 | H3 | 119.4° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.2° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C2 | C1 | N6 | 116.9° | 120.6° |
| C2 | C1 | H1 | 121.6° | 119.7° |
| C1 | N6 | C7 | 131.0° | 132.4° |
| N6 | C1 | H1 | 121.5° | 119.7° |
| N6 | C7 | C11 | 125.4° | 126.8° |
| C7 | C11 | C12 | 122.8° | 120.6° |
| C7 | C11 | N16 | 116.0° | 120.6° |
| C12 | C11 | N16 | 121.2° | 118.8° |
| C11 | C12 | C13 | 117.6° | 118.5° |
| C11 | C12 | H12 | 121.2° | 120.8° |
| C11 | N16 | C15 | 120.5° | 120.6° |
| C13 | C12 | H12 | 121.2° | 120.8° |
| C12 | C13 | N14 | 119.1° | 119.3° |
| C12 | C13 | H13 | 120.5° | 120.4° |
| N14 | C13 | H13 | 120.5° | 120.3° |
| C13 | N14 | C15 | 122.6° | 121.1° |
| N14 | C15 | N16 | 119.0° | 121.7° |
| N14 | C15 | N17 | 119.5° | 119.1° |
| N16 | C15 | N17 | 121.5° | 119.2° |
| C15 | N17 | C18 | 130.3° | 120.0° |
| C15 | N17 | H17 | 114.9° | 120.0° |
| C18 | N17 | H17 | 114.9° | 120.0° |
| N17 | C18 | C19 | 116.4° | 120.0° |
| N17 | C18 | C23 | 125.4° | 120.0° |
| C19 | C18 | C23 | 118.3° | 120.0° |
| C18 | C19 | C20 | 121.6° | 120.0° |
| C18 | C19 | H19 | 119.2° | 120.0° |
| C18 | C23 | C22 | 120.0° | 119.9° |
| C18 | C23 | H23 | 120.0° | 120.0° |
| C20 | C19 | H19 | 119.2° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C21 | C20 | H20 | 119.6° | 120.0° |
| C20 | C21 | C22 | 117.9° | 120.1° |
| C20 | C21 | O24 | 121.6° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| C23 | C22 | C21 | 121.5° | 120.0° |
| C23 | C22 | H22 | 119.3° | 120.0° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| C22 | C21 | O24 | 120.4° | 120.0° |
| C21 | O24 | C25 | 130.6° | 106.8° |
| O24 | C25 | C26 | 110.6° | 109.4° |
| O24 | C25 | H251 | 109.2° | 109.4° |
| O24 | C25 | H252 | 108.8° | 109.4° |
| C26 | C25 | H251 | 109.2° | 109.5° |
| C26 | C25 | H252 | 108.8° | 109.6° |
| C25 | C26 | O31 | 109.5° | 109.5° |
| C25 | C26 | C27 | 114.4° | 109.4° |
| C25 | C26 | H26 | 105.5° | 109.5° |
| H251 | C25 | H252 | 110.3° | 109.5° |
| O31 | C26 | C27 | 107.9° | 109.4° |
| O31 | C26 | H26 | 112.3° | 109.5° |
| C26 | O31 | H31 | 109.5° | 106.8° |
| C27 | C26 | H26 | 107.2° | 109.5° |
| C26 | C27 | N28 | 116.2° | 109.4° |
| C26 | C27 | H271 | 107.8° | 109.4° |
| C26 | C27 | H272 | 105.5° | 109.5° |
| N28 | C27 | H271 | 107.8° | 109.5° |
| N28 | C27 | H272 | 105.6° | 109.6° |
| C27 | N28 | C30 | 109.6° | 106.7° |
| C27 | N28 | C29 | 110.7° | 106.8° |
| H271 | C27 | H272 | 114.3° | 109.4° |
| C30 | N28 | C29 | 104.8° | 106.7° |
| N28 | C30 | H301 | 109.5° | 109.5° |
| N28 | C30 | H302 | 109.5° | 109.5° |
| N28 | C30 | H303 | 109.5° | 109.5° |
| N28 | C29 | H291 | 109.5° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.5° |
| N28 | C29 | H293 | 109.4° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | N8 | C7 | 179.5° | 179.6° |
| C10 | C9 | N8 | C5 | 179.1° | 180.0° |
| C10 | C9 | C7 | N6 | 179.3° | 180.0° |
| C10 | C9 | C7 | C11 | 2.5° | 0.3° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| H101 | C10 | C9 | N8 | 44.7° | 90.0° |
| H101 | C10 | C9 | C7 | 134.7° | 90.5° |
| H102 | C10 | C9 | N8 | 75.3° | 150.0° |
| H102 | C10 | C9 | C7 | 105.3° | 29.5° |
| H103 | C10 | C9 | N8 | 164.7° | 30.0° |
| H103 | C10 | C9 | C7 | 14.8° | 149.5° |
| C9 | N8 | C5 | C4 | 178.9° | 179.7° |
| C9 | N8 | C5 | N6 | 1.1° | 0.3° |
| N8 | C9 | C7 | N6 | 1.2° | 0.4° |
| N8 | C9 | C7 | C11 | 178.0° | 179.9° |
| C7 | C9 | N8 | C5 | 1.4° | 0.4° |
| C9 | C7 | N6 | C5 | 0.5° | 0.3° |
| C9 | C7 | N6 | C1 | 178.7° | 179.7° |
| C9 | C7 | N6 | C11 | 177.0° | 179.7° |
| C9 | C7 | C11 | C12 | 15.9° | 139.6° |
| C9 | C7 | C11 | N16 | 160.6° | 40.1° |
| N8 | C5 | C4 | N6 | 177.6° | 179.9° |
| N8 | C5 | C4 | C3 | 178.4° | 180.0° |
| N8 | C5 | C4 | H4 | 1.6° | 0.1° |
| N8 | C5 | N6 | C1 | 178.1° | 180.0° |
| N8 | C5 | N6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | N6 | C1 | 0.1° | 0.0° |
| C4 | C5 | N6 | C7 | 178.3° | 180.0° |
| N6 | C5 | C4 | C3 | 0.8° | 0.1° |
| N6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | N6 | C1 | C2 | 0.9° | 0.0° |
| C5 | N6 | C1 | C7 | 178.0° | 180.0° |
| C5 | N6 | C1 | H1 | 179.2° | 180.0° |
| C5 | N6 | C7 | C11 | 177.5° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| H4 | C4 | C3 | C2 | 179.5° | 180.0° |
| H4 | C4 | C3 | H3 | 0.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N6 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| H3 | C3 | C2 | C1 | 179.5° | 180.0° |
| H3 | C3 | C2 | H2 | 0.5° | 0.0° |
| C2 | C1 | N6 | H1 | 180.0° | 180.0° |
| C2 | C1 | N6 | C7 | 178.9° | 180.0° |
| H2 | C2 | C1 | N6 | 178.9° | 180.0° |
| H2 | C2 | C1 | H1 | 1.1° | 0.0° |
| C1 | N6 | C7 | C11 | 4.3° | 0.0° |
| C7 | N6 | C1 | H1 | 1.2° | 0.0° |
| N6 | C7 | C11 | C12 | 167.9° | 40.0° |
| N6 | C7 | C11 | N16 | 15.7° | 140.3° |
| C7 | C11 | C12 | N16 | 176.3° | 179.8° |
| C7 | C11 | C12 | C13 | 177.8° | 180.0° |
| C7 | C11 | C12 | H12 | 2.2° | 0.0° |
| C7 | C11 | N16 | C15 | 179.1° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | N16 | C15 | 2.6° | 0.6° |
| N16 | C11 | C12 | C13 | 1.5° | 0.3° |
| N16 | C11 | C12 | H12 | 178.5° | 179.8° |
| C11 | N16 | C15 | N14 | 1.9° | 0.6° |
| C11 | N16 | C15 | N17 | 178.4° | 179.7° |
| C12 | C13 | N14 | H13 | 180.0° | 179.9° |
| C12 | C13 | N14 | C15 | 0.9° | 0.0° |
| H12 | C12 | C13 | N14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | N14 | C15 | N16 | 0.1° | 0.3° |
| C13 | N14 | C15 | N17 | 179.8° | 179.9° |
| H13 | C13 | N14 | C15 | 179.1° | 179.9° |
| N14 | C15 | N16 | N17 | 179.7° | 179.6° |
| N14 | C15 | N17 | C18 | 173.7° | 5.6° |
| N14 | C15 | N17 | H17 | 6.3° | 174.4° |
| N16 | C15 | N17 | C18 | 6.6° | 174.8° |
| N16 | C15 | N17 | H17 | 173.4° | 5.2° |
| C15 | N17 | C18 | H17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C19 | 140.2° | 146.4° |
| C15 | N17 | C18 | C23 | 41.5° | 33.7° |
| N17 | C18 | C19 | C23 | 178.5° | 179.9° |
| N17 | C18 | C19 | C20 | 178.9° | 179.9° |
| N17 | C18 | C19 | H19 | 1.1° | 0.1° |
| N17 | C18 | C23 | C22 | 178.7° | 179.7° |
| N17 | C18 | C23 | H23 | 1.2° | 0.1° |
| H17 | N17 | C18 | C19 | 39.8° | 33.6° |
| H17 | N17 | C18 | C23 | 138.5° | 146.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C18 | C19 | C20 | H20 | 179.4° | 179.9° |
| C19 | C18 | C23 | C22 | 0.4° | 0.2° |
| C19 | C18 | C23 | H23 | 179.6° | 180.0° |
| C23 | C18 | C19 | C20 | 0.5° | 0.0° |
| C23 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | C21 | 0.7° | 0.5° |
| C18 | C23 | C22 | H22 | 179.3° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.6° | 0.3° |
| C19 | C20 | C21 | O24 | 178.5° | 179.9° |
| H19 | C19 | C20 | C21 | 179.4° | 179.9° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| C20 | C21 | C22 | C23 | 1.7° | 0.6° |
| C20 | C21 | C22 | O24 | 176.9° | 179.8° |
| C20 | C21 | C22 | H22 | 178.3° | 180.0° |
| C20 | C21 | O24 | C25 | 69.0° | 180.0° |
| H20 | C20 | C21 | C22 | 178.4° | 179.8° |
| H20 | C20 | C21 | O24 | 1.5° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.5° |
| C23 | C22 | C21 | O24 | 178.6° | 179.7° |
| H23 | C23 | C22 | C21 | 179.4° | 179.7° |
| H23 | C23 | C22 | H22 | 0.6° | 0.3° |
| C22 | C21 | O24 | C25 | 114.2° | 0.2° |
| H22 | C22 | C21 | O24 | 1.4° | 0.2° |
| C21 | O24 | C25 | C26 | 152.5° | 179.9° |
| C21 | O24 | C25 | H251 | 87.4° | 60.0° |
| C21 | O24 | C25 | H252 | 33.0° | 60.0° |
| O24 | C25 | C26 | H251 | 120.2° | 119.9° |
| O24 | C25 | C26 | H252 | 119.5° | 119.9° |
| O24 | C25 | H251 | H252 | 119.5° | 119.9° |
| O24 | C25 | C26 | O31 | 3.8° | 60.0° |
| O24 | C25 | C26 | C27 | 117.5° | 180.0° |
| O24 | C25 | C26 | H26 | 125.0° | 60.0° |
| C26 | C25 | H251 | H252 | 119.5° | 120.2° |
| C25 | C26 | O31 | C27 | 125.2° | 119.9° |
| C25 | C26 | O31 | H26 | 116.9° | 120.1° |
| C25 | C26 | C27 | H26 | 116.6° | 120.1° |
| C25 | C26 | O31 | H31 | 150.8° | 59.9° |
| C25 | C26 | C27 | N28 | 73.4° | 180.0° |
| C25 | C26 | C27 | H271 | 165.7° | 60.0° |
| C25 | C26 | C27 | H272 | 43.2° | 59.9° |
| H251 | C25 | C26 | O31 | 124.0° | 180.0° |
| H251 | C25 | C26 | C27 | 2.7° | 60.1° |
| H251 | C25 | C26 | H26 | 114.9° | 59.9° |
| H252 | C25 | C26 | O31 | 115.6° | 59.9° |
| H252 | C25 | C26 | C27 | 123.1° | 60.0° |
| H252 | C25 | C26 | H26 | 5.5° | 180.0° |
| O31 | C26 | C27 | H26 | 121.2° | 120.0° |
| O31 | C26 | C27 | N28 | 164.4° | 60.1° |
| O31 | C26 | C27 | H271 | 43.5° | 180.0° |
| O31 | C26 | C27 | H272 | 79.0° | 60.0° |
| C27 | C26 | O31 | H31 | 25.7° | 60.1° |
| C26 | C27 | N28 | H271 | 121.0° | 119.9° |
| C26 | C27 | N28 | H272 | 116.5° | 120.0° |
| C26 | C27 | H271 | H272 | 116.9° | 120.0° |
| C26 | C27 | N28 | C30 | 108.6° | 180.0° |
| C26 | C27 | N28 | C29 | 136.3° | 66.1° |
| H26 | C26 | O31 | H31 | 92.3° | 180.0° |
| H26 | C26 | C27 | N28 | 43.2° | 59.9° |
| H26 | C26 | C27 | H271 | 77.8° | 60.0° |
| H26 | C26 | C27 | H272 | 159.7° | 180.0° |
| N28 | C27 | H271 | H272 | 117.0° | 120.1° |
| C27 | N28 | C30 | C29 | 118.8° | 113.8° |
| C27 | N28 | C30 | H301 | 177.6° | 179.9° |
| C27 | N28 | C30 | H302 | 62.4° | 60.0° |
| C27 | N28 | C30 | H303 | 57.6° | 60.0° |
| C27 | N28 | C29 | H291 | 124.8° | 66.2° |
| C27 | N28 | C29 | H292 | 4.8° | 173.7° |
| C27 | N28 | C29 | H293 | 115.2° | 53.8° |
| H271 | C27 | N28 | C30 | 12.4° | 60.0° |
| H271 | C27 | N28 | C29 | 102.7° | 53.8° |
| H272 | C27 | N28 | C30 | 134.9° | 60.0° |
| H272 | C27 | N28 | C29 | 19.8° | 173.8° |
| N28 | C30 | H301 | H302 | 120.0° | 120.0° |
| N28 | C30 | H301 | H303 | 120.0° | 120.0° |
| N28 | C30 | H302 | H303 | 120.0° | 120.0° |
| C30 | N28 | C29 | H291 | 6.8° | 180.0° |
| C30 | N28 | C29 | H292 | 113.2° | 60.0° |
| C30 | N28 | C29 | H293 | 126.8° | 60.0° |
| C29 | N28 | C30 | H301 | 58.8° | 66.2° |
| C29 | N28 | C30 | H302 | 178.8° | 173.8° |
| C29 | N28 | C30 | H303 | 61.2° | 53.8° |
| N28 | C29 | H291 | H292 | 120.0° | 120.1° |
| N28 | C29 | H291 | H293 | 120.0° | 120.0° |
| N28 | C29 | H292 | H293 | 120.0° | 119.9° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
