YHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.33Å | Aromatic |
| C6 | C | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.34Å | Aromatic |
| N | O | sing | 1.21Å | 1.26Å | Aromatic |
| C17 | C15 | sing | 1.53Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C | C15 | sing | 1.51Å | 1.41Å | |
| C | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.47Å | |
| O2 | C18 | doub | 1.21Å | 1.26Å | |
| O | C3 | sing | 1.34Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.34Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.55Å | |
| C3 | C7 | sing | 1.47Å | 1.33Å | |
| C18 | O1 | sing | 1.34Å | 1.25Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.40Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.4° | 119.4° |
| C5 | C6 | C | 119.2° | 122.0° |
| C6 | C5 | H2 | 119.8° | 120.3° |
| C5 | C6 | H3 | 120.4° | 119.0° |
| C5 | C4 | N | 129.4° | 136.5° |
| C5 | C4 | C2 | 121.6° | 118.3° |
| C4 | C5 | H2 | 119.8° | 120.3° |
| C6 | C | C15 | 115.3° | 119.2° |
| C6 | C | C1 | 118.7° | 121.7° |
| C | C6 | H3 | 120.4° | 119.0° |
| N | C4 | C2 | 109.1° | 105.2° |
| C4 | N | O | 109.0° | 112.4° |
| C4 | C2 | C1 | 120.7° | 119.2° |
| C4 | C2 | C3 | 103.3° | 103.1° |
| N | O | C3 | 108.4° | 113.6° |
| C15 | C17 | C16 | 60.2° | 60.0° |
| C17 | C15 | C | 116.3° | 117.5° |
| C17 | C15 | C16 | 61.0° | 60.0° |
| C17 | C15 | H9 | 114.7° | 117.5° |
| C15 | C17 | H11 | 120.0° | 117.5° |
| C15 | C17 | H12 | 120.0° | 117.5° |
| C17 | C16 | C15 | 58.8° | 60.0° |
| C17 | C16 | C18 | 114.4° | 117.5° |
| C17 | C16 | H10 | 117.5° | 117.5° |
| C16 | C17 | H11 | 119.9° | 117.5° |
| C16 | C17 | H12 | 120.0° | 117.5° |
| C15 | C | C1 | 126.0° | 119.2° |
| C | C15 | C16 | 123.9° | 117.5° |
| C | C15 | H9 | 115.3° | 115.5° |
| C | C1 | C2 | 119.5° | 119.4° |
| C | C1 | H1 | 120.3° | 120.3° |
| C15 | C16 | C18 | 119.4° | 117.4° |
| C16 | C15 | H9 | 114.3° | 117.5° |
| C15 | C16 | H10 | 117.8° | 117.5° |
| O2 | C18 | C16 | 118.5° | 120.0° |
| O2 | C18 | O1 | 125.3° | 120.0° |
| O | C3 | C2 | 110.1° | 105.8° |
| O | C3 | C7 | 119.6° | 127.1° |
| C1 | C2 | C3 | 135.9° | 137.7° |
| C2 | C1 | H1 | 120.3° | 120.3° |
| C2 | C3 | C7 | 130.3° | 127.1° |
| C16 | C18 | O1 | 116.2° | 119.9° |
| C18 | C16 | H10 | 116.4° | 115.6° |
| C3 | C7 | C8 | 116.4° | 120.2° |
| C3 | C7 | C12 | 123.7° | 120.2° |
| C18 | O1 | H13 | 109.5° | 117.0° |
| C8 | C7 | C12 | 119.9° | 119.7° |
| C7 | C8 | C9 | 120.4° | 119.8° |
| C7 | C8 | H17 | 119.8° | 120.0° |
| C7 | C12 | C11 | 120.0° | 119.8° |
| C7 | C12 | H5 | 120.0° | 120.1° |
| C8 | C9 | C14 | 120.0° | 119.9° |
| C8 | C9 | C10 | 119.8° | 120.2° |
| C9 | C8 | H17 | 119.8° | 120.1° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | C13 | 119.4° | 119.9° |
| C11 | C12 | H5 | 120.0° | 120.1° |
| C14 | C9 | C10 | 120.3° | 119.9° |
| C9 | C14 | H14 | 109.5° | 109.5° |
| C9 | C14 | H15 | 109.5° | 109.5° |
| C9 | C14 | H16 | 109.5° | 109.5° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C9 | C10 | H4 | 119.9° | 119.9° |
| C10 | C11 | C13 | 120.8° | 119.9° |
| C11 | C10 | H4 | 120.0° | 119.8° |
| C11 | C13 | H6 | 109.5° | 109.5° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C11 | C13 | H8 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.4° | 109.4° |
| H6 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 115.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C | H3 | 180.0° | 179.7° |
| C6 | C5 | C4 | N | 180.0° | 180.0° |
| C6 | C5 | C4 | C2 | 0.1° | 0.0° |
| C5 | C6 | C | C15 | 178.8° | 180.0° |
| C5 | C6 | C | C1 | 0.6° | 0.6° |
| C4 | C5 | C6 | C | 0.6° | 0.3° |
| C5 | C4 | N | C2 | 179.9° | 180.0° |
| C5 | C4 | N | O | 179.7° | 180.0° |
| C5 | C4 | C2 | C1 | 0.5° | 0.1° |
| C5 | C4 | C2 | C3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C6 | C | C15 | C17 | 90.8° | 8.6° |
| C6 | C | C15 | C1 | 178.1° | 179.4° |
| C6 | C | C15 | C16 | 162.2° | 60.0° |
| C6 | C | C1 | C2 | 0.0° | 0.6° |
| C6 | C | C1 | H1 | 180.0° | 179.7° |
| C | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C | C15 | H9 | 47.7° | 154.3° |
| C4 | N | O | C3 | 0.3° | 0.0° |
| N | C4 | C2 | C1 | 179.4° | 180.0° |
| N | C4 | C2 | C3 | 0.1° | 0.1° |
| N | C4 | C5 | H2 | 0.0° | 0.3° |
| C2 | C4 | N | O | 0.2° | 0.1° |
| C4 | C2 | C1 | C | 0.5° | 0.2° |
| C4 | C2 | C3 | O | 0.1° | 0.0° |
| C4 | C2 | C1 | C3 | 179.1° | 179.9° |
| C4 | C2 | C3 | C7 | 179.4° | 180.0° |
| C4 | C2 | C1 | H1 | 179.5° | 179.9° |
| C2 | C4 | C5 | H2 | 179.9° | 179.6° |
| N | O | C3 | C2 | 0.3° | 0.0° |
| N | O | C3 | C7 | 179.6° | 179.9° |
| C15 | C17 | C16 | H11 | 109.5° | 107.5° |
| C15 | C17 | C16 | H12 | 109.5° | 107.5° |
| C17 | C15 | C | C16 | 71.4° | 68.6° |
| C17 | C15 | C | H9 | 138.5° | 145.7° |
| C17 | C15 | C | C1 | 91.1° | 170.8° |
| C17 | C15 | C16 | H9 | 105.9° | 107.5° |
| C15 | C17 | C16 | C18 | 110.7° | 107.4° |
| C15 | C17 | C16 | H10 | 107.4° | 107.5° |
| C15 | C17 | H11 | H12 | 144.7° | 145.7° |
| C17 | C16 | C18 | O2 | 31.0° | 68.6° |
| C17 | C16 | C18 | H10 | 142.4° | 145.8° |
| C17 | C16 | C18 | O1 | 147.8° | 111.4° |
| C16 | C17 | H11 | H12 | 144.6° | 145.7° |
| C | C15 | C16 | H9 | 150.4° | 145.0° |
| C15 | C | C1 | C2 | 178.1° | 179.9° |
| C | C15 | C16 | C18 | 153.9° | 145.0° |
| C15 | C | C1 | H1 | 1.9° | 0.3° |
| C15 | C | C6 | H3 | 1.2° | 0.3° |
| C | C15 | C16 | H10 | 3.2° | 0.0° |
| C | C15 | C17 | H11 | 134.6° | 145.0° |
| C | C15 | C17 | H12 | 6.5° | 0.0° |
| C1 | C | C15 | C16 | 19.7° | 120.6° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 179.6° | 179.7° |
| C1 | C | C6 | H3 | 179.4° | 179.7° |
| C1 | C | C15 | H9 | 130.5° | 25.1° |
| C15 | C16 | C18 | O2 | 35.6° | 0.0° |
| C15 | C16 | C18 | H10 | 151.1° | 145.7° |
| C15 | C16 | C18 | O1 | 145.7° | 180.0° |
| O2 | C18 | C16 | O1 | 178.7° | 180.0° |
| O2 | C18 | C16 | H10 | 173.3° | 145.7° |
| O2 | C18 | O1 | H13 | 0.0° | 0.0° |
| O | C3 | C2 | C1 | 179.1° | 179.9° |
| O | C3 | C2 | C7 | 179.3° | 179.9° |
| O | C3 | C7 | C8 | 36.0° | 133.7° |
| O | C3 | C7 | C12 | 142.5° | 46.3° |
| C1 | C2 | C3 | C7 | 0.2° | 0.2° |
| C2 | C3 | C7 | C8 | 143.3° | 46.4° |
| C2 | C3 | C7 | C12 | 38.3° | 133.6° |
| C3 | C2 | C1 | H1 | 0.4° | 0.1° |
| C18 | C16 | C15 | H9 | 3.5° | 0.0° |
| C18 | C16 | C17 | H11 | 1.2° | 0.1° |
| C18 | C16 | C17 | H12 | 139.7° | 145.0° |
| C16 | C18 | O1 | H13 | 178.7° | 180.0° |
| C3 | C7 | C8 | C12 | 178.5° | 179.9° |
| C3 | C7 | C8 | C9 | 179.4° | 179.8° |
| C3 | C7 | C12 | C11 | 179.3° | 180.0° |
| C3 | C7 | C12 | H5 | 0.7° | 0.1° |
| C3 | C7 | C8 | H17 | 0.6° | 0.1° |
| O1 | C18 | C16 | H10 | 5.4° | 34.4° |
| C7 | C8 | C9 | H17 | 180.0° | 179.8° |
| C8 | C7 | C12 | C11 | 0.9° | 0.1° |
| C7 | C8 | C9 | C14 | 179.4° | 179.8° |
| C7 | C8 | C9 | C10 | 0.5° | 0.5° |
| C8 | C7 | C12 | H5 | 179.1° | 180.0° |
| C12 | C7 | C8 | C9 | 0.9° | 0.2° |
| C7 | C12 | C11 | H5 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.6° | 0.0° |
| C7 | C12 | C11 | C13 | 179.7° | 179.9° |
| C12 | C7 | C8 | H17 | 179.1° | 180.0° |
| C8 | C9 | C14 | C10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C8 | C9 | C10 | H4 | 179.8° | 179.7° |
| C8 | C9 | C14 | H14 | 90.0° | 89.7° |
| C8 | C9 | C14 | H15 | 150.0° | 30.3° |
| C8 | C9 | C14 | H16 | 30.0° | 150.2° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | C13 | 179.7° | 180.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C12 | C11 | C13 | H6 | 90.2° | 90.0° |
| C12 | C11 | C13 | H7 | 149.9° | 29.9° |
| C12 | C11 | C13 | H8 | 29.8° | 150.0° |
| C14 | C9 | C10 | C11 | 179.8° | 179.7° |
| C14 | C9 | C10 | H4 | 0.2° | 0.0° |
| C9 | C14 | H14 | H15 | 120.0° | 120.1° |
| C9 | C14 | H14 | H16 | 120.0° | 120.1° |
| C9 | C14 | H15 | H16 | 120.0° | 120.0° |
| C14 | C9 | C8 | H17 | 0.5° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C13 | 179.9° | 179.8° |
| C10 | C9 | C14 | H14 | 90.0° | 90.0° |
| C10 | C9 | C14 | H15 | 30.0° | 150.0° |
| C10 | C9 | C14 | H16 | 150.0° | 30.0° |
| C10 | C9 | C8 | H17 | 179.5° | 179.7° |
| C10 | C11 | C12 | H5 | 179.4° | 179.9° |
| C10 | C11 | C13 | H6 | 90.1° | 90.0° |
| C10 | C11 | C13 | H7 | 29.8° | 150.0° |
| C10 | C11 | C13 | H8 | 149.9° | 29.9° |
| C13 | C11 | C10 | H4 | 0.0° | 0.0° |
| C13 | C11 | C12 | H5 | 0.3° | 0.0° |
| C11 | C13 | H6 | H7 | 120.0° | 120.0° |
| C11 | C13 | H6 | H8 | 120.0° | 120.0° |
| C11 | C13 | H7 | H8 | 120.0° | 120.1° |
| H2 | C5 | C6 | H3 | 0.6° | 0.3° |
| H6 | C13 | H7 | H8 | 120.0° | 119.9° |
| H9 | C15 | C16 | H10 | 147.2° | 145.0° |
| H9 | C15 | C17 | H11 | 4.2° | 0.0° |
| H9 | C15 | C17 | H12 | 145.2° | 145.0° |
| H10 | C16 | C17 | H11 | 143.1° | 145.0° |
| H10 | C16 | C17 | H12 | 2.2° | 0.0° |
| H14 | C14 | H15 | H16 | 120.0° | 119.9° |
