YHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | B01 | sing | 1.42Å | 1.36Å | |
| B01 | O26 | sing | 1.42Å | 1.36Å | |
| B01 | C02 | sing | 1.57Å | 1.60Å | |
| C09 | C10 | sing | 1.51Å | 1.56Å | |
| C09 | C02 | sing | 1.53Å | 1.57Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | N22 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.60Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| N22 | C03 | sing | 1.35Å | 1.36Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| O25 | C03 | doub | 1.21Å | 1.28Å | |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | C08 | sing | 1.54Å | 1.55Å | |
| C04 | N23 | sing | 1.47Å | 1.52Å | |
| C08 | C07 | sing | 1.55Å | 1.53Å | |
| C05 | N23 | sing | 1.47Å | 1.49Å | |
| N23 | C06 | sing | 1.48Å | 1.50Å | |
| C07 | C06 | sing | 1.55Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| N22 | H23 | sing | 0.97Å | 1.00Å | |
| O24 | H25 | sing | 0.97Å | 0.95Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | B01 | O26 | 104.3° | 120.0° |
| O24 | B01 | C02 | 113.0° | 120.0° |
| B01 | O24 | H25 | 109.5° | 113.9° |
| O26 | B01 | C02 | 112.9° | 120.0° |
| B01 | O26 | H26 | 109.5° | 114.0° |
| B01 | C02 | C09 | 111.4° | 109.5° |
| B01 | C02 | N22 | 110.5° | 109.4° |
| B01 | C02 | H10 | 105.8° | 109.5° |
| C10 | C09 | C02 | 121.7° | 109.4° |
| C09 | C10 | C11 | 123.8° | 119.9° |
| C09 | C10 | C21 | 127.2° | 119.9° |
| C10 | C09 | H21 | 106.3° | 109.5° |
| C10 | C09 | H22 | 106.3° | 109.4° |
| C09 | C02 | N22 | 115.3° | 109.5° |
| C09 | C02 | H10 | 106.1° | 109.5° |
| C02 | C09 | H21 | 106.4° | 109.5° |
| C02 | C09 | H22 | 106.4° | 109.5° |
| C10 | C11 | C12 | 125.7° | 120.1° |
| C11 | C10 | C21 | 109.0° | 120.3° |
| C10 | C11 | H1 | 117.1° | 119.9° |
| C11 | C12 | C13 | 126.7° | 119.9° |
| C12 | C11 | H1 | 117.1° | 119.9° |
| C11 | C12 | H7 | 116.7° | 120.1° |
| C10 | C21 | C20 | 125.0° | 120.1° |
| C10 | C21 | H6 | 117.5° | 119.9° |
| C12 | C13 | C20 | 107.1° | 119.8° |
| C12 | C13 | C14 | 125.0° | 120.1° |
| C13 | C12 | H7 | 116.7° | 120.1° |
| C02 | N22 | C03 | 124.8° | 120.0° |
| N22 | C02 | H10 | 107.2° | 109.5° |
| C02 | N22 | H23 | 117.6° | 120.0° |
| C18 | C19 | C14 | 126.4° | 119.9° |
| C19 | C18 | C17 | 121.0° | 120.1° |
| C19 | C18 | H4 | 119.5° | 119.9° |
| C18 | C19 | H5 | 116.8° | 120.1° |
| C19 | C14 | C13 | 126.8° | 120.1° |
| C19 | C14 | C15 | 109.4° | 119.8° |
| C14 | C19 | H5 | 116.8° | 120.1° |
| C21 | C20 | C13 | 126.4° | 119.9° |
| C20 | C21 | H6 | 117.5° | 120.0° |
| C21 | C20 | H9 | 116.8° | 120.0° |
| C18 | C17 | C16 | 115.8° | 120.3° |
| C18 | C17 | H3 | 122.1° | 119.8° |
| C17 | C18 | H4 | 119.5° | 120.0° |
| C20 | C13 | C14 | 127.9° | 120.1° |
| C13 | C20 | H9 | 116.8° | 120.0° |
| C13 | C14 | C15 | 123.8° | 120.1° |
| C14 | C15 | C16 | 125.4° | 119.9° |
| C14 | C15 | H8 | 117.3° | 120.1° |
| N22 | C03 | O25 | 118.3° | 120.1° |
| N22 | C03 | C04 | 124.4° | 120.0° |
| C03 | N22 | H23 | 117.6° | 120.1° |
| C17 | C16 | C15 | 121.9° | 120.1° |
| C17 | C16 | H2 | 119.1° | 120.0° |
| C16 | C17 | H3 | 122.1° | 119.9° |
| C15 | C16 | H2 | 119.1° | 120.0° |
| C16 | C15 | H8 | 117.3° | 120.0° |
| O25 | C03 | C04 | 117.4° | 120.0° |
| C03 | C04 | C08 | 114.2° | 109.9° |
| C03 | C04 | N23 | 113.3° | 109.9° |
| C03 | C04 | H11 | 108.3° | 109.9° |
| C08 | C04 | N23 | 103.7° | 107.2° |
| C04 | C08 | C07 | 108.3° | 103.0° |
| C08 | C04 | H11 | 108.3° | 109.9° |
| C04 | C08 | H19 | 109.7° | 110.7° |
| C04 | C08 | H20 | 109.8° | 110.7° |
| C04 | N23 | C05 | 110.1° | 111.0° |
| C04 | N23 | C06 | 107.4° | 108.6° |
| N23 | C04 | H11 | 108.7° | 110.0° |
| C08 | C07 | C06 | 105.4° | 101.7° |
| C08 | C07 | H17 | 110.5° | 111.0° |
| C08 | C07 | H18 | 110.5° | 111.0° |
| C07 | C08 | H19 | 109.8° | 110.7° |
| C07 | C08 | H20 | 109.7° | 110.7° |
| C05 | N23 | C06 | 110.5° | 111.0° |
| N23 | C05 | H12 | 109.5° | 109.4° |
| N23 | C05 | H13 | 109.5° | 109.5° |
| N23 | C05 | H14 | 109.5° | 109.5° |
| N23 | C06 | C07 | 105.8° | 104.8° |
| N23 | C06 | H15 | 110.4° | 110.3° |
| N23 | C06 | H16 | 110.4° | 110.4° |
| C07 | C06 | H15 | 110.4° | 110.4° |
| C07 | C06 | H16 | 110.4° | 110.4° |
| C06 | C07 | H17 | 110.5° | 111.0° |
| C06 | C07 | H18 | 110.5° | 110.9° |
| H12 | C05 | H13 | 109.5° | 109.5° |
| H12 | C05 | H14 | 109.5° | 109.5° |
| H13 | C05 | H14 | 109.4° | 109.5° |
| H15 | C06 | H16 | 109.5° | 110.4° |
| H17 | C07 | H18 | 109.5° | 110.9° |
| H19 | C08 | H20 | 109.4° | 110.8° |
| H21 | C09 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | B01 | O26 | C02 | 123.1° | 180.0° |
| O24 | B01 | C02 | C09 | 92.6° | 90.0° |
| O24 | B01 | C02 | N22 | 36.9° | 30.0° |
| O24 | B01 | C02 | H10 | 152.6° | 150.0° |
| O24 | B01 | O26 | H26 | 180.0° | 180.0° |
| O26 | B01 | C02 | C09 | 149.3° | 90.0° |
| O26 | B01 | C02 | N22 | 81.3° | 150.0° |
| O26 | B01 | C02 | H10 | 34.5° | 30.0° |
| O26 | B01 | O24 | H25 | 180.0° | 180.0° |
| B01 | C02 | C09 | C10 | 136.1° | 60.0° |
| B01 | C02 | C09 | N22 | 126.9° | 119.9° |
| B01 | C02 | C09 | H10 | 114.6° | 120.0° |
| B01 | C02 | N22 | H10 | 114.8° | 120.0° |
| B01 | C02 | N22 | C03 | 83.1° | 105.0° |
| B01 | C02 | C09 | H21 | 14.4° | 60.0° |
| B01 | C02 | C09 | H22 | 102.2° | 180.0° |
| B01 | C02 | N22 | H23 | 96.9° | 75.0° |
| C02 | B01 | O24 | H25 | 57.0° | 0.0° |
| C02 | B01 | O26 | H26 | 56.9° | 0.0° |
| C10 | C09 | C02 | H21 | 121.7° | 120.0° |
| C10 | C09 | C02 | H22 | 121.7° | 119.9° |
| C09 | C10 | C11 | C21 | 179.4° | 179.9° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C09 | C02 | N22 | 97.0° | 180.0° |
| C09 | C10 | C21 | C20 | 179.6° | 180.0° |
| C09 | C10 | C11 | H1 | 0.6° | 0.3° |
| C09 | C10 | C21 | H6 | 0.4° | 0.1° |
| C10 | C09 | C02 | H10 | 21.4° | 60.0° |
| C10 | C09 | H21 | H22 | 114.5° | 120.0° |
| C02 | C09 | C10 | C11 | 162.0° | 90.0° |
| C02 | C09 | C10 | C21 | 18.7° | 90.1° |
| C09 | C02 | N22 | H10 | 117.8° | 120.0° |
| C09 | C02 | N22 | C03 | 149.5° | 135.0° |
| C02 | C09 | H21 | H22 | 114.5° | 120.0° |
| C09 | C02 | N22 | H23 | 30.5° | 44.9° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C21 | C20 | 0.3° | 0.1° |
| C11 | C10 | C21 | H6 | 179.7° | 180.0° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C11 | C10 | C09 | H21 | 76.3° | 150.0° |
| C11 | C10 | C09 | H22 | 40.3° | 30.0° |
| C12 | C11 | C10 | C21 | 0.1° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C20 | 0.5° | 0.0° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C10 | C21 | C20 | H6 | 180.0° | 179.9° |
| C10 | C21 | C20 | C13 | 0.2° | 0.1° |
| C21 | C10 | C11 | H1 | 179.9° | 179.8° |
| C10 | C21 | C20 | H9 | 179.7° | 179.9° |
| C21 | C10 | C09 | H21 | 103.0° | 29.9° |
| C21 | C10 | C09 | H22 | 140.4° | 149.9° |
| C12 | C13 | C14 | C19 | 37.9° | 179.7° |
| C12 | C13 | C20 | C21 | 0.1° | 0.0° |
| C12 | C13 | C20 | C14 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 143.3° | 0.0° |
| C13 | C12 | C11 | H1 | 179.5° | 179.7° |
| C12 | C13 | C20 | H9 | 179.9° | 180.0° |
| C02 | N22 | C03 | H23 | 180.0° | 179.9° |
| C02 | N22 | C03 | O25 | 0.6° | 0.0° |
| C02 | N22 | C03 | C04 | 179.5° | 180.0° |
| N22 | C02 | C09 | H21 | 141.3° | 60.0° |
| N22 | C02 | C09 | H22 | 24.7° | 60.1° |
| C18 | C19 | C14 | H5 | 180.0° | 179.9° |
| C19 | C18 | C17 | H4 | 180.0° | 179.7° |
| C18 | C19 | C14 | C13 | 179.6° | 180.0° |
| C18 | C19 | C14 | C15 | 0.7° | 0.3° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C14 | C13 | C20 | 141.6° | 0.3° |
| C19 | C14 | C13 | C15 | 178.8° | 179.7° |
| C19 | C14 | C15 | C16 | 0.7° | 0.3° |
| C14 | C19 | C18 | H4 | 179.5° | 179.7° |
| C19 | C14 | C15 | H8 | 179.3° | 179.7° |
| C21 | C20 | C13 | H9 | 180.0° | 180.0° |
| C21 | C20 | C13 | C14 | 179.7° | 180.0° |
| C18 | C17 | C16 | H3 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.2° |
| C18 | C17 | C16 | H2 | 179.9° | 179.7° |
| C17 | C18 | C19 | H5 | 179.6° | 179.9° |
| C20 | C13 | C14 | C15 | 37.2° | 180.0° |
| C13 | C20 | C21 | H6 | 179.8° | 180.0° |
| C20 | C13 | C12 | H7 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C19 | H5 | 0.4° | 0.1° |
| C14 | C13 | C12 | H7 | 0.0° | 0.0° |
| C13 | C14 | C15 | H8 | 0.3° | 0.0° |
| C14 | C13 | C20 | H9 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 179.6° | 180.0° |
| C15 | C14 | C19 | H5 | 179.3° | 179.8° |
| N22 | C03 | O25 | C04 | 180.0° | 180.0° |
| N22 | C03 | C04 | C08 | 164.0° | 114.0° |
| N22 | C03 | C04 | N23 | 77.5° | 128.2° |
| C03 | N22 | C02 | H10 | 31.7° | 15.0° |
| N22 | C03 | C04 | H11 | 43.2° | 7.0° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | H4 | 179.9° | 180.0° |
| C17 | C16 | C15 | H8 | 179.6° | 180.0° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| O25 | C03 | C04 | C08 | 15.9° | 65.9° |
| O25 | C03 | C04 | N23 | 102.5° | 51.8° |
| O25 | C03 | C04 | H11 | 136.7° | 173.0° |
| O25 | C03 | N22 | H23 | 179.4° | 180.0° |
| C03 | C04 | C08 | N23 | 123.8° | 119.4° |
| C03 | C04 | C08 | H11 | 120.8° | 121.0° |
| C03 | C04 | N23 | H11 | 120.5° | 121.1° |
| C03 | C04 | C08 | C07 | 135.3° | 141.7° |
| C03 | C04 | N23 | C05 | 30.7° | 3.8° |
| C03 | C04 | N23 | C06 | 151.0° | 118.4° |
| C03 | C04 | C08 | H19 | 15.5° | 23.3° |
| C03 | C04 | C08 | H20 | 104.8° | 99.9° |
| C04 | C03 | N22 | H23 | 0.5° | 0.0° |
| C08 | C04 | N23 | H11 | 115.1° | 119.5° |
| C04 | C08 | C07 | H19 | 119.8° | 118.4° |
| C04 | C08 | C07 | H20 | 119.9° | 118.4° |
| C08 | C04 | N23 | C05 | 93.7° | 123.3° |
| C08 | C04 | N23 | C06 | 26.6° | 1.0° |
| C04 | C08 | C07 | C06 | 7.4° | 35.7° |
| C04 | C08 | C07 | H17 | 112.0° | 82.4° |
| C04 | C08 | C07 | H18 | 126.7° | 153.8° |
| C04 | C08 | H19 | H20 | 120.5° | 123.2° |
| N23 | C04 | C08 | C07 | 11.5° | 22.3° |
| C04 | N23 | C05 | C06 | 118.4° | 120.9° |
| C04 | N23 | C06 | C07 | 32.1° | 24.1° |
| C04 | N23 | C05 | H12 | 180.0° | 69.7° |
| C04 | N23 | C05 | H13 | 60.0° | 170.3° |
| C04 | N23 | C05 | H14 | 60.0° | 50.2° |
| C04 | N23 | C06 | H15 | 87.4° | 94.7° |
| C04 | N23 | C06 | H16 | 151.5° | 143.0° |
| N23 | C04 | C08 | H19 | 108.3° | 96.1° |
| N23 | C04 | C08 | H20 | 131.3° | 140.7° |
| C08 | C07 | C06 | N23 | 23.7° | 37.1° |
| C08 | C07 | C06 | H17 | 119.4° | 118.1° |
| C08 | C07 | C06 | H18 | 119.3° | 118.2° |
| C07 | C08 | C04 | H11 | 103.9° | 97.3° |
| C08 | C07 | C06 | H15 | 95.7° | 81.7° |
| C08 | C07 | C06 | H16 | 143.1° | 156.0° |
| C08 | C07 | H17 | H18 | 121.9° | 123.9° |
| C07 | C08 | H19 | H20 | 120.5° | 123.2° |
| C05 | N23 | C06 | C07 | 88.0° | 146.4° |
| C05 | N23 | C04 | H11 | 151.2° | 117.2° |
| N23 | C05 | H12 | H13 | 120.0° | 120.0° |
| N23 | C05 | H12 | H14 | 120.0° | 119.9° |
| N23 | C05 | H13 | H14 | 120.0° | 120.0° |
| C05 | N23 | C06 | H15 | 152.6° | 27.6° |
| C05 | N23 | C06 | H16 | 31.4° | 94.8° |
| N23 | C06 | C07 | H15 | 119.4° | 118.8° |
| N23 | C06 | C07 | H16 | 119.4° | 118.9° |
| C06 | N23 | C04 | H11 | 88.5° | 120.5° |
| C06 | N23 | C05 | H12 | 61.6° | 51.2° |
| C06 | N23 | C05 | H13 | 178.4° | 68.8° |
| C06 | N23 | C05 | H14 | 58.5° | 171.1° |
| N23 | C06 | H15 | H16 | 121.7° | 122.3° |
| N23 | C06 | C07 | H17 | 95.6° | 81.0° |
| N23 | C06 | C07 | H18 | 143.1° | 155.2° |
| C07 | C06 | H15 | H16 | 121.7° | 122.3° |
| C06 | C07 | H17 | H18 | 121.9° | 123.8° |
| C06 | C07 | C08 | H19 | 127.2° | 82.7° |
| C06 | C07 | C08 | H20 | 112.5° | 154.0° |
| H1 | C11 | C12 | H7 | 0.4° | 0.3° |
| H2 | C16 | C17 | H3 | 0.1° | 0.0° |
| H2 | C16 | C15 | H8 | 0.4° | 0.0° |
| H3 | C17 | C18 | H4 | 0.1° | 0.3° |
| H4 | C18 | C19 | H5 | 0.5° | 0.2° |
| H6 | C21 | C20 | H9 | 0.3° | 0.0° |
| H10 | C02 | C09 | H21 | 100.3° | NaN° |
| H10 | C02 | C09 | H22 | 143.1° | 59.9° |
| H10 | C02 | N22 | H23 | 148.3° | 165.0° |
| H11 | C04 | C08 | H19 | 136.3° | 144.3° |
| H11 | C04 | C08 | H20 | 15.9° | 21.1° |
| H12 | C05 | H13 | H14 | 120.0° | 120.0° |
| H15 | C06 | C07 | H17 | 145.0° | 160.2° |
| H15 | C06 | C07 | H18 | 23.7° | 36.5° |
| H16 | C06 | C07 | H17 | 23.8° | 37.9° |
| H16 | C06 | C07 | H18 | 97.5° | 85.9° |
| H17 | C07 | C08 | H19 | 7.8° | 159.2° |
| H17 | C07 | C08 | H20 | 128.1° | 35.9° |
| H18 | C07 | C08 | H19 | 113.5° | 35.4° |
| H18 | C07 | C08 | H20 | 6.8° | 87.9° |
