HYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.54Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C4 | O10 | doub | 1.21Å | 1.23Å | |
| C4 | N9 | sing | 1.34Å | 1.35Å | |
| N9 | C14 | sing | 1.40Å | 1.36Å | |
| N9 | C6 | sing | 1.34Å | 1.34Å | |
| C14 | C16 | doub | 1.38Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.48Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.36Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | N23 | sing | 1.48Å | 1.35Å | |
| C20 | C17 | sing | 1.41Å | 1.45Å | Aromatic |
| N23 | O26 | sing | 1.22Å | 1.35Å | |
| N23 | O25 | doub | 1.22Å | 1.37Å | |
| C17 | C21 | doub | 1.41Å | 1.47Å | Aromatic |
| C17 | C15 | sing | 1.42Å | 1.53Å | Aromatic |
| C21 | C24 | sing | 1.36Å | 1.47Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C24 | C22 | doub | 1.39Å | 1.47Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C22 | C18 | sing | 1.36Å | 1.48Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C18 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C6 | O13 | doub | 1.21Å | 1.23Å | |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C5 | sing | 1.55Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C5 | C12 | sing | 1.53Å | 1.54Å | |
| C5 | C11 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C12 | C8 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C8 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C3 | C7 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C7 | C11 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 103.4° | 103.6° |
| C4 | C1 | C3 | 113.3° | 109.5° |
| C4 | C1 | H1 | 111.7° | 111.2° |
| C1 | C4 | O10 | 121.1° | 125.4° |
| C1 | C4 | N9 | 110.2° | 109.2° |
| C2 | C1 | C3 | 111.3° | 110.0° |
| C2 | C1 | H1 | 113.7° | 111.2° |
| C1 | C2 | C6 | 103.0° | 103.6° |
| C1 | C2 | C5 | 110.8° | 108.3° |
| C1 | C2 | H2 | 113.0° | 112.2° |
| C3 | C1 | H1 | 103.8° | 111.1° |
| C1 | C3 | C8 | 110.0° | 109.5° |
| C1 | C3 | C7 | 107.1° | 109.5° |
| C1 | C3 | H3 | 109.1° | 109.5° |
| O10 | C4 | N9 | 128.7° | 125.4° |
| C4 | N9 | C14 | 124.1° | 122.8° |
| C4 | N9 | C6 | 112.8° | 114.5° |
| C14 | N9 | C6 | 122.7° | 122.7° |
| N9 | C14 | C16 | 114.7° | 120.3° |
| N9 | C14 | C15 | 121.7° | 120.3° |
| N9 | C6 | O13 | 128.5° | 125.4° |
| N9 | C6 | C2 | 110.3° | 109.2° |
| C16 | C14 | C15 | 123.6° | 119.4° |
| C14 | C16 | C19 | 118.7° | 120.7° |
| C14 | C16 | H16 | 121.7° | 119.6° |
| C14 | C15 | C17 | 116.9° | 119.3° |
| C14 | C15 | C18 | 124.3° | 121.3° |
| C19 | C16 | H16 | 119.6° | 119.6° |
| C16 | C19 | C20 | 119.3° | 121.1° |
| C16 | C19 | H19 | 119.5° | 119.5° |
| C20 | C19 | H19 | 121.1° | 119.4° |
| C19 | C20 | N23 | 115.2° | 120.1° |
| C19 | C20 | C17 | 124.4° | 119.9° |
| N23 | C20 | C17 | 120.3° | 120.0° |
| C20 | N23 | O26 | 119.6° | 120.0° |
| C20 | N23 | O25 | 123.4° | 120.0° |
| C20 | C17 | C21 | 123.3° | 121.2° |
| C20 | C17 | C15 | 117.0° | 119.5° |
| O26 | N23 | O25 | 116.4° | 120.0° |
| C21 | C17 | C15 | 119.7° | 119.3° |
| C17 | C21 | C24 | 120.2° | 119.6° |
| C17 | C21 | H21 | 119.7° | 120.2° |
| C17 | C15 | C18 | 118.8° | 119.4° |
| C24 | C21 | H21 | 120.1° | 120.2° |
| C21 | C24 | C22 | 120.6° | 121.0° |
| C21 | C24 | H24 | 119.7° | 119.5° |
| C22 | C24 | H24 | 119.7° | 119.5° |
| C24 | C22 | C18 | 120.2° | 121.0° |
| C24 | C22 | H22 | 119.6° | 119.5° |
| C18 | C22 | H22 | 120.1° | 119.5° |
| C22 | C18 | C15 | 120.5° | 119.6° |
| C22 | C18 | H18 | 120.1° | 120.1° |
| C15 | C18 | H18 | 119.4° | 120.2° |
| O13 | C6 | C2 | 121.3° | 125.5° |
| C6 | C2 | C5 | 110.1° | 109.3° |
| C6 | C2 | H2 | 113.7° | 111.9° |
| C5 | C2 | H2 | 106.3° | 111.1° |
| C2 | C5 | C12 | 109.5° | 109.3° |
| C2 | C5 | C11 | 108.1° | 110.0° |
| C2 | C5 | H5 | 108.8° | 109.1° |
| C12 | C5 | C11 | 104.3° | 109.5° |
| C12 | C5 | H5 | 112.3° | 109.4° |
| C5 | C12 | C8 | 111.8° | 109.5° |
| C5 | C12 | H121 | 111.3° | 109.4° |
| C5 | C12 | H122 | 111.4° | 109.5° |
| C11 | C5 | H5 | 113.6° | 109.5° |
| C5 | C11 | C7 | 111.8° | 109.5° |
| C5 | C11 | H111 | 111.4° | 109.5° |
| C5 | C11 | H112 | 111.4° | 109.5° |
| C8 | C12 | H121 | 111.4° | 109.5° |
| C8 | C12 | H122 | 111.3° | 109.5° |
| C12 | C8 | C3 | 112.1° | 109.5° |
| C12 | C8 | H81 | 111.2° | 109.5° |
| C12 | C8 | H82 | 111.2° | 109.4° |
| H121 | C12 | H122 | 99.0° | 109.5° |
| C3 | C8 | H81 | 111.3° | 109.5° |
| C3 | C8 | H82 | 111.3° | 109.4° |
| C8 | C3 | C7 | 104.4° | 109.5° |
| C8 | C3 | H3 | 111.6° | 109.5° |
| H81 | C8 | H82 | 99.1° | 109.4° |
| C7 | C3 | H3 | 114.3° | 109.3° |
| C3 | C7 | C11 | 111.9° | 109.5° |
| C3 | C7 | H71 | 111.3° | 109.5° |
| C3 | C7 | H72 | 111.3° | 109.5° |
| C11 | C7 | H71 | 111.4° | 109.5° |
| C11 | C7 | H72 | 111.3° | 109.5° |
| C7 | C11 | H111 | 111.4° | 109.4° |
| C7 | C11 | H112 | 111.3° | 109.4° |
| H71 | C7 | H72 | 99.0° | 109.5° |
| H111 | C11 | H112 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | C3 | 122.0° | 116.9° |
| C4 | C1 | C2 | H1 | 121.2° | 119.6° |
| C4 | C1 | C3 | H1 | 121.3° | 123.2° |
| C1 | C4 | O10 | N9 | 179.8° | 180.0° |
| C1 | C4 | N9 | C14 | 171.5° | 180.0° |
| C1 | C4 | N9 | C6 | 1.2° | 0.3° |
| C4 | C1 | C2 | C6 | 4.7° | 0.1° |
| C4 | C1 | C2 | C5 | 122.4° | 116.1° |
| C4 | C1 | C2 | H2 | 118.5° | 120.8° |
| C4 | C1 | C3 | C8 | 60.9° | 172.7° |
| C4 | C1 | C3 | C7 | 173.8° | 52.6° |
| C4 | C1 | C3 | H3 | 61.9° | 67.3° |
| C2 | C1 | C3 | H1 | 122.7° | 123.6° |
| C2 | C1 | C4 | O10 | 177.4° | 179.9° |
| C2 | C1 | C4 | N9 | 2.4° | 0.1° |
| C1 | C2 | C6 | N9 | 5.7° | 0.3° |
| C1 | C2 | C6 | O13 | 174.6° | 179.1° |
| C1 | C2 | C6 | C5 | 118.2° | 115.3° |
| C1 | C2 | C6 | H2 | 122.7° | 121.1° |
| C1 | C2 | C5 | H2 | 123.2° | 123.7° |
| C1 | C2 | C5 | C12 | 56.2° | 60.8° |
| C1 | C2 | C5 | C11 | 56.8° | 59.5° |
| C1 | C2 | C5 | H5 | 179.3° | 179.5° |
| C2 | C1 | C3 | C8 | 55.2° | 59.5° |
| C2 | C1 | C3 | C7 | 57.8° | 60.5° |
| C2 | C1 | C3 | H3 | 177.9° | 179.6° |
| C3 | C1 | C4 | O10 | 62.0° | 62.6° |
| C3 | C1 | C4 | N9 | 118.2° | 117.4° |
| C3 | C1 | C2 | C6 | 117.3° | 116.8° |
| C3 | C1 | C2 | C5 | 0.4° | 0.8° |
| C3 | C1 | C2 | H2 | 119.6° | 122.3° |
| C1 | C3 | C8 | C12 | 55.2° | 60.3° |
| C1 | C3 | C8 | C7 | 114.7° | 120.1° |
| C1 | C3 | C8 | H3 | 121.3° | 120.0° |
| C1 | C3 | C8 | H81 | 179.6° | 59.8° |
| C1 | C3 | C8 | H82 | 70.1° | 179.8° |
| C1 | C3 | C7 | H3 | 121.0° | 119.9° |
| C1 | C3 | C7 | C11 | 58.8° | 60.1° |
| C1 | C3 | C7 | H71 | 175.9° | 179.8° |
| C1 | C3 | C7 | H72 | 66.4° | 59.9° |
| H1 | C1 | C4 | O10 | 54.8° | 60.5° |
| H1 | C1 | C4 | N9 | 125.0° | 119.4° |
| H1 | C1 | C2 | C6 | 125.9° | 119.6° |
| H1 | C1 | C2 | C5 | 116.4° | 124.3° |
| H1 | C1 | C2 | H2 | 2.8° | 1.3° |
| H1 | C1 | C3 | C8 | 177.8° | 64.1° |
| H1 | C1 | C3 | C7 | 64.9° | 175.8° |
| H1 | C1 | C3 | H3 | 59.4° | 56.0° |
| O10 | C4 | N9 | C14 | 8.3° | 0.0° |
| O10 | C4 | N9 | C6 | 179.0° | 179.7° |
| C4 | N9 | C14 | C6 | 172.0° | 179.7° |
| C4 | N9 | C14 | C16 | 60.3° | 90.0° |
| C4 | N9 | C14 | C15 | 118.6° | 89.9° |
| C4 | N9 | C6 | O13 | 175.7° | 178.9° |
| C4 | N9 | C6 | C2 | 4.6° | 0.4° |
| N9 | C14 | C16 | C15 | 178.9° | 179.9° |
| N9 | C14 | C16 | C19 | 174.8° | 179.9° |
| N9 | C14 | C16 | H16 | 5.2° | 0.1° |
| N9 | C14 | C15 | C17 | 176.9° | 179.7° |
| N9 | C14 | C15 | C18 | 4.2° | 0.1° |
| C14 | N9 | C6 | O13 | 11.5° | 0.8° |
| C14 | N9 | C6 | C2 | 168.2° | 179.9° |
| C6 | N9 | C14 | C16 | 111.6° | 90.3° |
| C6 | N9 | C14 | C15 | 69.4° | 89.8° |
| N9 | C6 | O13 | C2 | 179.7° | 179.2° |
| N9 | C6 | C2 | C5 | 123.9° | 115.6° |
| N9 | C6 | C2 | H2 | 117.0° | 120.9° |
| C14 | C16 | C19 | H16 | 180.0° | 180.0° |
| C14 | C16 | C19 | C20 | 3.1° | 0.0° |
| C14 | C16 | C19 | H19 | 176.9° | 180.0° |
| C16 | C14 | C15 | C17 | 1.9° | 0.2° |
| C16 | C14 | C15 | C18 | 177.0° | 180.0° |
| C15 | C14 | C16 | C19 | 4.1° | 0.0° |
| C15 | C14 | C16 | H16 | 175.9° | 180.0° |
| C14 | C15 | C17 | C20 | 1.1° | 0.5° |
| C14 | C15 | C17 | C21 | 177.6° | 179.7° |
| C14 | C15 | C17 | C18 | 179.0° | 179.8° |
| C14 | C15 | C18 | C22 | 176.6° | 179.9° |
| C14 | C15 | C18 | H18 | 3.4° | 0.0° |
| C16 | C19 | C20 | H19 | 180.0° | 180.0° |
| C16 | C19 | C20 | N23 | 176.6° | 180.0° |
| C16 | C19 | C20 | C17 | 0.0° | 0.2° |
| H16 | C16 | C19 | C20 | 176.9° | 180.0° |
| H16 | C16 | C19 | H19 | 3.1° | 0.0° |
| C19 | C20 | N23 | C17 | 176.8° | 179.8° |
| C19 | C20 | N23 | O26 | 112.9° | 142.4° |
| C19 | C20 | N23 | O25 | 57.4° | 37.8° |
| C19 | C20 | C17 | C21 | 176.6° | 179.6° |
| C19 | C20 | C17 | C15 | 2.1° | 0.5° |
| H19 | C19 | C20 | N23 | 3.4° | 0.0° |
| H19 | C19 | C20 | C17 | 180.0° | 179.8° |
| C20 | N23 | O26 | O25 | 171.0° | 179.8° |
| N23 | C20 | C17 | C21 | 0.2° | 0.6° |
| N23 | C20 | C17 | C15 | 178.6° | 179.7° |
| C17 | C20 | N23 | O26 | 63.8° | 37.4° |
| C17 | C20 | N23 | O25 | 125.8° | 142.5° |
| C20 | C17 | C21 | C15 | 178.7° | 179.2° |
| C20 | C17 | C21 | C24 | 178.5° | 179.7° |
| C20 | C17 | C21 | H21 | 1.5° | 0.6° |
| C20 | C17 | C15 | C18 | 179.9° | 179.7° |
| C17 | C21 | C24 | H21 | 180.0° | 179.7° |
| C17 | C21 | C24 | C22 | 0.6° | 0.3° |
| C17 | C21 | C24 | H24 | 179.4° | 179.7° |
| C21 | C17 | C15 | C18 | 1.3° | 0.6° |
| C15 | C17 | C21 | C24 | 0.1° | 0.6° |
| C15 | C17 | C21 | H21 | 179.9° | 179.8° |
| C17 | C15 | C18 | C22 | 2.3° | 0.3° |
| C17 | C15 | C18 | H18 | 177.7° | 179.8° |
| C21 | C24 | C22 | H24 | 180.0° | 180.0° |
| C21 | C24 | C22 | C18 | 0.3° | 0.0° |
| C21 | C24 | C22 | H22 | 179.6° | 179.9° |
| H21 | C21 | C24 | C22 | 179.4° | 180.0° |
| H21 | C21 | C24 | H24 | 0.6° | 0.0° |
| C24 | C22 | C18 | H22 | 180.0° | 179.9° |
| C24 | C22 | C18 | C15 | 1.9° | 0.0° |
| C24 | C22 | C18 | H18 | 178.1° | 179.9° |
| H24 | C24 | C22 | C18 | 179.6° | 180.0° |
| H24 | C24 | C22 | H22 | 0.4° | 0.0° |
| C22 | C18 | C15 | H18 | 180.0° | 179.9° |
| H22 | C22 | C18 | C15 | 178.1° | 180.0° |
| H22 | C22 | C18 | H18 | 1.9° | 0.0° |
| O13 | C6 | C2 | C5 | 56.4° | 63.7° |
| O13 | C6 | C2 | H2 | 62.8° | 59.8° |
| C6 | C2 | C5 | H2 | 123.6° | 124.0° |
| C6 | C2 | C5 | C12 | 57.0° | 173.1° |
| C6 | C2 | C5 | C11 | 170.1° | 52.8° |
| C6 | C2 | C5 | H5 | 66.1° | 67.3° |
| C2 | C5 | C12 | C11 | 115.5° | 120.6° |
| C2 | C5 | C12 | H5 | 121.0° | 119.5° |
| C2 | C5 | C11 | H5 | 120.9° | 119.9° |
| C2 | C5 | C12 | C8 | 57.3° | 60.5° |
| C2 | C5 | C12 | H121 | 177.5° | 59.4° |
| C2 | C5 | C12 | H122 | 68.0° | 179.4° |
| C2 | C5 | C11 | C7 | 56.7° | 60.3° |
| C2 | C5 | C11 | H111 | 68.6° | 59.7° |
| C2 | C5 | C11 | H112 | 178.1° | 179.7° |
| H2 | C2 | C5 | C12 | 179.4° | 62.9° |
| H2 | C2 | C5 | C11 | 66.3° | 176.8° |
| H2 | C2 | C5 | H5 | 57.5° | 56.7° |
| C12 | C5 | C11 | H5 | 122.7° | 120.0° |
| C5 | C12 | C8 | H121 | 125.3° | 120.0° |
| C5 | C12 | C8 | H122 | 125.3° | 120.0° |
| C5 | C12 | H121 | H122 | 117.2° | 120.0° |
| C5 | C12 | C8 | C3 | 1.2° | 0.1° |
| C5 | C12 | C8 | H81 | 124.1° | 119.9° |
| C5 | C12 | C8 | H82 | 126.5° | 120.1° |
| C12 | C5 | C11 | C7 | 59.7° | 59.9° |
| C12 | C5 | C11 | H111 | 175.0° | 179.8° |
| C12 | C5 | C11 | H112 | 65.5° | 60.1° |
| C11 | C5 | C12 | C8 | 58.3° | 60.0° |
| C11 | C5 | C12 | H121 | 67.0° | 180.0° |
| C11 | C5 | C12 | H122 | 176.5° | 60.0° |
| C5 | C11 | C7 | C3 | 1.5° | 0.1° |
| C5 | C11 | C7 | H111 | 125.3° | 120.0° |
| C5 | C11 | C7 | H112 | 125.3° | 120.0° |
| C5 | C11 | C7 | H71 | 126.8° | 119.9° |
| C5 | C11 | C7 | H72 | 123.7° | 120.1° |
| C5 | C11 | H111 | H112 | 117.3° | 120.1° |
| H5 | C5 | C12 | C8 | 178.2° | 180.0° |
| H5 | C5 | C12 | H121 | 56.5° | 60.0° |
| H5 | C5 | C12 | H122 | 53.0° | 60.0° |
| H5 | C5 | C11 | C7 | 177.6° | 179.8° |
| H5 | C5 | C11 | H111 | 52.3° | 60.2° |
| H5 | C5 | C11 | H112 | 57.2° | 59.8° |
| C8 | C12 | H121 | H122 | 117.3° | 120.1° |
| C12 | C8 | C3 | H81 | 125.3° | 120.1° |
| C12 | C8 | C3 | H82 | 125.3° | 120.0° |
| C12 | C8 | H81 | H82 | 117.1° | 120.0° |
| C12 | C8 | C3 | C7 | 59.5° | 59.8° |
| C12 | C8 | C3 | H3 | 176.5° | 179.7° |
| H121 | C12 | C8 | C3 | 126.4° | 120.1° |
| H121 | C12 | C8 | H81 | 1.2° | 0.0° |
| H121 | C12 | C8 | H82 | 108.3° | 119.9° |
| H122 | C12 | C8 | C3 | 124.1° | 119.9° |
| H122 | C12 | C8 | H81 | 110.7° | 120.1° |
| H122 | C12 | C8 | H82 | 1.2° | 0.1° |
| C3 | C8 | H81 | H82 | 117.2° | 119.9° |
| C8 | C3 | C7 | H3 | 122.3° | 120.0° |
| C8 | C3 | C7 | C11 | 57.9° | 60.0° |
| C8 | C3 | C7 | H71 | 67.4° | 60.1° |
| C8 | C3 | C7 | H72 | 176.9° | 180.0° |
| H81 | C8 | C3 | C7 | 65.8° | 179.9° |
| H81 | C8 | C3 | H3 | 58.3° | 60.2° |
| H82 | C8 | C3 | C7 | 175.2° | 60.2° |
| H82 | C8 | C3 | H3 | 51.2° | 59.7° |
| C3 | C7 | C11 | H71 | 125.3° | 120.0° |
| C3 | C7 | C11 | H72 | 125.3° | 120.0° |
| C3 | C7 | H71 | H72 | 117.2° | 120.0° |
| C3 | C7 | C11 | H111 | 126.8° | 119.9° |
| C3 | C7 | C11 | H112 | 123.7° | 120.2° |
| H3 | C3 | C7 | C11 | 179.9° | 179.9° |
| H3 | C3 | C7 | H71 | 54.8° | 59.9° |
| H3 | C3 | C7 | H72 | 54.6° | 60.1° |
| C11 | C7 | H71 | H72 | 117.2° | 120.0° |
| C7 | C11 | H111 | H112 | 117.2° | 119.9° |
| H71 | C7 | C11 | H111 | 107.9° | 120.1° |
| H71 | C7 | C11 | H112 | 1.5° | 0.2° |
| H72 | C7 | C11 | H111 | 1.5° | 0.1° |
| H72 | C7 | C11 | H112 | 111.0° | 119.8° |
