HRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O10 | sing | 1.36Å | 1.38Å | |
| C3 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.55Å | 1.53Å | |
| C19 | C15 | sing | 1.55Å | 1.54Å | |
| C18 | N17 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.50Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| N13 | C15 | sing | 1.47Å | 1.46Å | |
| N13 | C12 | sing | 1.35Å | 1.34Å | |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| N17 | C20 | sing | 1.40Å | 1.37Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| N7 | H21 | sing | 0.97Å | 1.00Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.6° | 120.4° |
| C1 | C2 | C3 | 121.0° | 120.5° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C1 | C2 | H2 | 119.5° | 119.7° |
| C1 | C4 | C5 | 119.1° | 119.8° |
| C4 | C1 | H1 | 119.7° | 119.8° |
| C1 | C4 | H20 | 120.4° | 120.1° |
| C2 | C3 | O10 | 124.7° | 120.1° |
| C2 | C3 | C6 | 117.9° | 119.8° |
| C3 | C2 | H2 | 119.5° | 119.7° |
| C11 | O10 | C3 | 118.1° | 117.0° |
| O10 | C11 | H3 | 109.5° | 109.4° |
| O10 | C11 | H4 | 109.5° | 109.5° |
| O10 | C11 | H5 | 109.5° | 109.4° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | C9 | 136.3° | 134.0° |
| C5 | C4 | H20 | 120.5° | 120.1° |
| O10 | C3 | C6 | 117.4° | 120.1° |
| C3 | C6 | C5 | 121.4° | 119.4° |
| C3 | C6 | N7 | 128.5° | 133.2° |
| C18 | C19 | C15 | 102.2° | 101.6° |
| C19 | C18 | N17 | 103.1° | 104.8° |
| C19 | C18 | H9 | 111.0° | 110.4° |
| C19 | C18 | H10 | 111.1° | 110.5° |
| C18 | C19 | H11 | 111.2° | 110.9° |
| C18 | C19 | H12 | 111.2° | 111.0° |
| C19 | C15 | N13 | 111.2° | 110.9° |
| C19 | C15 | C16 | 103.1° | 103.0° |
| C19 | C15 | H6 | 109.0° | 110.8° |
| C15 | C19 | H11 | 111.3° | 111.0° |
| C15 | C19 | H12 | 111.2° | 111.0° |
| C18 | N17 | C16 | 113.9° | 108.5° |
| C18 | N17 | C20 | 121.1° | 111.0° |
| N17 | C18 | H9 | 111.1° | 110.4° |
| N17 | C18 | H10 | 111.0° | 110.3° |
| C6 | C5 | C9 | 103.7° | 105.9° |
| C5 | C6 | N7 | 110.1° | 107.5° |
| C5 | C9 | C12 | 124.9° | 126.7° |
| C5 | C9 | C8 | 105.9° | 106.5° |
| C6 | N7 | C8 | 109.0° | 110.4° |
| C6 | N7 | H21 | 125.5° | 124.7° |
| C15 | N13 | C12 | 121.2° | 120.0° |
| N13 | C15 | C16 | 114.2° | 110.7° |
| N13 | C15 | H6 | 110.0° | 110.6° |
| C15 | N13 | H23 | 119.4° | 120.0° |
| N13 | C12 | C9 | 117.7° | 120.0° |
| N13 | C12 | O14 | 121.7° | 120.0° |
| C12 | N13 | H23 | 119.4° | 120.0° |
| C16 | N17 | C20 | 123.8° | 111.0° |
| N17 | C16 | C15 | 101.1° | 107.2° |
| N17 | C16 | H7 | 111.5° | 109.9° |
| N17 | C16 | H8 | 111.5° | 110.0° |
| N17 | C20 | C21 | 121.1° | 120.1° |
| N17 | C20 | C25 | 121.8° | 120.0° |
| C16 | C15 | H6 | 109.0° | 110.7° |
| C15 | C16 | H7 | 111.5° | 109.9° |
| C15 | C16 | H8 | 111.5° | 109.9° |
| C20 | C21 | C22 | 121.2° | 120.0° |
| C21 | C20 | C25 | 117.0° | 119.9° |
| C20 | C21 | H13 | 119.4° | 120.1° |
| C21 | C22 | C23 | 121.2° | 120.1° |
| C22 | C21 | H13 | 119.4° | 120.0° |
| C21 | C22 | H14 | 119.4° | 120.0° |
| C12 | C9 | C8 | 129.2° | 126.8° |
| C9 | C12 | O14 | 120.7° | 120.0° |
| C9 | C8 | N7 | 111.3° | 109.8° |
| C9 | C8 | H22 | 124.4° | 125.1° |
| C8 | N7 | H21 | 125.5° | 124.9° |
| N7 | C8 | H22 | 124.3° | 125.1° |
| C20 | C25 | C24 | 121.0° | 119.9° |
| C20 | C25 | H16 | 119.5° | 120.1° |
| C22 | C23 | C24 | 118.1° | 120.2° |
| C22 | C23 | C26 | 120.1° | 119.9° |
| C23 | C22 | H14 | 119.4° | 119.9° |
| C25 | C24 | C23 | 121.4° | 120.1° |
| C25 | C24 | H15 | 119.3° | 119.9° |
| C24 | C25 | H16 | 119.5° | 120.0° |
| C24 | C23 | C26 | 121.7° | 119.9° |
| C23 | C24 | H15 | 119.3° | 120.0° |
| C23 | C26 | H17 | 109.5° | 109.4° |
| C23 | C26 | H18 | 109.5° | 109.5° |
| C23 | C26 | H19 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.9° |
| H9 | C18 | H10 | 109.4° | 110.4° |
| H11 | C19 | H12 | 109.5° | 110.9° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C4 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | O10 | 179.1° | 179.9° |
| C1 | C2 | C3 | C6 | 0.4° | 0.0° |
| C2 | C1 | C4 | H20 | 179.7° | 180.0° |
| C4 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C4 | C5 | H20 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.3° | 0.0° |
| C1 | C4 | C5 | C9 | 177.6° | 180.0° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | O10 | C11 | 4.3° | 0.1° |
| C2 | C3 | O10 | C6 | 178.7° | 179.9° |
| C2 | C3 | C6 | C5 | 0.5° | 0.1° |
| C2 | C3 | C6 | N7 | 177.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C11 | O10 | C3 | C6 | 174.4° | 180.0° |
| O10 | C11 | H3 | H4 | 120.0° | 120.0° |
| O10 | C11 | H3 | H5 | 120.0° | 119.9° |
| O10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | C3 | 0.1° | 0.1° |
| C4 | C5 | C6 | C9 | 178.1° | 180.0° |
| C4 | C5 | C6 | N7 | 177.6° | 180.0° |
| C4 | C5 | C9 | C12 | 1.2° | 0.0° |
| C4 | C5 | C9 | C8 | 176.8° | 180.0° |
| C5 | C4 | C1 | H1 | 179.6° | 179.7° |
| O10 | C3 | C6 | C5 | 179.3° | 180.0° |
| O10 | C3 | C6 | N7 | 3.8° | 0.1° |
| O10 | C3 | C2 | H2 | 0.8° | 0.1° |
| C3 | O10 | C11 | H3 | 180.0° | 60.0° |
| C3 | O10 | C11 | H4 | 60.0° | 60.0° |
| C3 | O10 | C11 | H5 | 60.0° | 180.0° |
| C3 | C6 | C5 | N7 | 177.5° | 180.0° |
| C3 | C6 | C5 | C9 | 178.0° | 180.0° |
| C3 | C6 | N7 | C8 | 177.3° | 180.0° |
| C6 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C6 | N7 | H21 | 2.7° | 0.0° |
| C18 | C19 | C15 | H11 | 118.8° | 118.0° |
| C18 | C19 | C15 | H12 | 118.8° | 118.1° |
| C19 | C18 | N17 | H9 | 119.0° | 118.9° |
| C19 | C18 | N17 | H10 | 119.0° | 118.9° |
| C18 | C19 | C15 | N13 | 163.3° | 154.1° |
| C19 | C18 | N17 | C16 | 6.5° | 24.1° |
| C19 | C18 | N17 | C20 | 174.8° | 146.3° |
| C18 | C19 | C15 | C16 | 40.5° | 35.7° |
| C18 | C19 | C15 | H6 | 75.2° | 82.7° |
| C19 | C18 | H9 | H10 | 123.0° | 122.4° |
| C18 | C19 | H11 | H12 | 123.3° | 123.8° |
| C15 | C19 | C18 | N17 | 28.7° | 37.1° |
| C19 | C15 | N13 | C16 | 116.2° | 113.7° |
| C19 | C15 | N13 | H6 | 120.9° | 123.3° |
| C19 | C15 | N13 | C12 | 154.6° | 91.3° |
| C19 | C15 | C16 | N17 | 35.9° | 22.3° |
| C19 | C15 | C16 | H6 | 115.7° | 118.4° |
| C19 | C15 | C16 | H7 | 154.5° | 97.1° |
| C19 | C15 | C16 | H8 | 82.8° | 141.9° |
| C15 | C19 | C18 | H9 | 90.3° | 81.7° |
| C15 | C19 | C18 | H10 | 147.7° | 155.9° |
| C15 | C19 | H11 | H12 | 123.4° | 123.9° |
| C19 | C15 | N13 | H23 | 25.3° | 88.7° |
| C18 | N17 | C16 | C20 | 168.0° | 122.2° |
| C18 | N17 | C16 | C15 | 18.6° | 1.0° |
| C18 | N17 | C20 | C21 | 0.0° | 156.2° |
| C18 | N17 | C20 | C25 | 177.1° | 23.5° |
| C18 | N17 | C16 | H7 | 137.3° | 120.4° |
| C18 | N17 | C16 | H8 | 100.0° | 118.5° |
| N17 | C18 | H9 | H10 | 123.0° | 122.2° |
| N17 | C18 | C19 | H11 | 90.1° | 155.2° |
| N17 | C18 | C19 | H12 | 147.5° | 81.0° |
| C6 | C5 | C9 | C12 | 178.8° | 180.0° |
| C6 | C5 | C9 | C8 | 0.8° | 0.0° |
| C5 | C6 | N7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H20 | 179.7° | 180.0° |
| C5 | C6 | N7 | H21 | 180.0° | 179.9° |
| C9 | C5 | C6 | N7 | 0.5° | 0.0° |
| C5 | C9 | C12 | N13 | 31.0° | 180.0° |
| C5 | C9 | C12 | C8 | 177.5° | 180.0° |
| C5 | C9 | C8 | N7 | 0.8° | 0.0° |
| C5 | C9 | C12 | O14 | 149.1° | 0.0° |
| C9 | C5 | C4 | H20 | 2.4° | 0.0° |
| C5 | C9 | C8 | H22 | 179.1° | 180.0° |
| C6 | N7 | C8 | C9 | 0.5° | 0.0° |
| C6 | N7 | C8 | H21 | 180.0° | 180.0° |
| C6 | N7 | C8 | H22 | 179.5° | 180.0° |
| C15 | N13 | C12 | H23 | 180.0° | 179.9° |
| N13 | C15 | C16 | N17 | 156.7° | 140.9° |
| N13 | C15 | C16 | H6 | 123.5° | 123.0° |
| C15 | N13 | C12 | C9 | 175.9° | 180.0° |
| C15 | N13 | C12 | O14 | 4.2° | 0.0° |
| N13 | C15 | C16 | H7 | 84.7° | 21.5° |
| N13 | C15 | C16 | H8 | 38.0° | 99.6° |
| N13 | C15 | C19 | H11 | 44.5° | 87.8° |
| N13 | C15 | C19 | H12 | 77.9° | 36.0° |
| C12 | N13 | C15 | C16 | 89.2° | 155.0° |
| N13 | C12 | C9 | O14 | 179.9° | 180.0° |
| N13 | C12 | C9 | C8 | 151.6° | 0.0° |
| C12 | N13 | C15 | H6 | 33.8° | 32.0° |
| N17 | C16 | C15 | H7 | 118.6° | 119.4° |
| N17 | C16 | C15 | H8 | 118.6° | 119.6° |
| C16 | N17 | C20 | C21 | 167.2° | 35.4° |
| C16 | N17 | C20 | C25 | 9.9° | 144.3° |
| N17 | C16 | C15 | H6 | 79.8° | 96.1° |
| N17 | C16 | H7 | H8 | 123.9° | 121.2° |
| C16 | N17 | C18 | H9 | 112.5° | 94.7° |
| C16 | N17 | C18 | H10 | 125.4° | 143.0° |
| C20 | N17 | C16 | C15 | 149.4° | 123.2° |
| N17 | C20 | C21 | C25 | 177.2° | 179.8° |
| N17 | C20 | C21 | C22 | 176.9° | 179.7° |
| N17 | C20 | C25 | C24 | 176.8° | 179.8° |
| C20 | N17 | C16 | H7 | 30.7° | 117.4° |
| C20 | N17 | C16 | H8 | 92.0° | 3.8° |
| C20 | N17 | C18 | H9 | 55.8° | 27.5° |
| C20 | N17 | C18 | H10 | 66.2° | 94.7° |
| N17 | C20 | C21 | H13 | 3.2° | 0.3° |
| N17 | C20 | C25 | H16 | 3.2° | 0.2° |
| C15 | C16 | H7 | H8 | 123.9° | 121.0° |
| C16 | C15 | C19 | H11 | 78.3° | 153.7° |
| C16 | C15 | C19 | H12 | 159.3° | 82.4° |
| C16 | C15 | N13 | H23 | 90.8° | 25.0° |
| C20 | C21 | C22 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C25 | C24 | 0.4° | 0.0° |
| C20 | C21 | C22 | H14 | 179.6° | 179.9° |
| C21 | C20 | C25 | H16 | 179.6° | 180.0° |
| C22 | C21 | C20 | C25 | 0.4° | 0.0° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C21 | C22 | C23 | C26 | 179.3° | 179.9° |
| C12 | C9 | C8 | N7 | 178.7° | 180.0° |
| C12 | C9 | C8 | H22 | 1.3° | 0.0° |
| C9 | C12 | N13 | H23 | 4.1° | 0.0° |
| C9 | C8 | N7 | H22 | 180.0° | 180.0° |
| C8 | C9 | C12 | O14 | 28.3° | 180.0° |
| C9 | C8 | N7 | H21 | 179.5° | 179.9° |
| C20 | C25 | C24 | H16 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.6° | 0.0° |
| C25 | C20 | C21 | H13 | 179.6° | 180.0° |
| C20 | C25 | C24 | H15 | 179.4° | 180.0° |
| O14 | C12 | N13 | H23 | 175.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | C26 | 179.9° | 180.0° |
| C23 | C22 | C21 | H13 | 179.5° | 179.9° |
| C22 | C23 | C24 | H15 | 179.4° | 180.0° |
| C22 | C23 | C26 | H17 | 89.9° | 90.0° |
| C22 | C23 | C26 | H18 | 150.0° | 150.0° |
| C22 | C23 | C26 | H19 | 30.1° | 30.0° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| C25 | C24 | C23 | C26 | 179.3° | 180.0° |
| C24 | C23 | C22 | H14 | 179.5° | 179.9° |
| C23 | C24 | C25 | H16 | 179.4° | 180.0° |
| C24 | C23 | C26 | H17 | 90.0° | 90.0° |
| C24 | C23 | C26 | H18 | 30.1° | 29.9° |
| C24 | C23 | C26 | H19 | 150.0° | 149.9° |
| C26 | C23 | C22 | H14 | 0.6° | 0.1° |
| C26 | C23 | C24 | H15 | 0.7° | 0.1° |
| C23 | C26 | H17 | H18 | 120.0° | 120.0° |
| C23 | C26 | H17 | H19 | 120.0° | 120.0° |
| C23 | C26 | H18 | H19 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C4 | H20 | 0.3° | 0.3° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | C16 | H7 | 38.8° | 144.5° |
| H6 | C15 | C16 | H8 | 161.5° | 23.4° |
| H6 | C15 | C19 | H11 | 166.0° | 35.3° |
| H6 | C15 | C19 | H12 | 43.6° | 159.2° |
| H6 | C15 | N13 | H23 | 146.2° | 148.1° |
| H9 | C18 | C19 | H11 | 150.9° | 36.4° |
| H9 | C18 | C19 | H12 | 28.5° | 160.2° |
| H10 | C18 | C19 | H11 | 28.9° | 86.0° |
| H10 | C18 | C19 | H12 | 93.5° | 37.8° |
| H13 | C21 | C22 | H14 | 0.4° | 0.1° |
| H15 | C24 | C25 | H16 | 0.6° | 0.0° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
| H21 | N7 | C8 | H22 | 0.6° | 0.0° |
