5QZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.22Å | 1.24Å | |
| O23 | C22 | sing | 1.35Å | 1.26Å | |
| C22 | C21 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | N19 | doub | 1.30Å | 1.32Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.48Å | |
| C25 | C26 | sing | 1.51Å | 1.47Å | |
| C25 | N18 | sing | 1.34Å | 1.37Å | Aromatic |
| C26 | C28 | sing | 1.53Å | 1.50Å | |
| N19 | N18 | sing | 1.40Å | 1.37Å | Aromatic |
| N18 | C16 | sing | 1.40Å | 1.43Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | C6 | sing | 1.48Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C11 | H38 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å | |
| C14 | H40 | sing | 1.08Å | 1.08Å | |
| C15 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | O23 | 124.6° | 120.0° |
| O24 | C22 | C21 | 118.4° | 120.0° |
| O23 | C22 | C21 | 117.0° | 120.0° |
| C22 | O23 | H1 | 109.5° | 117.0° |
| C22 | C21 | C20 | 126.5° | 126.4° |
| C22 | C21 | C25 | 127.5° | 126.4° |
| C20 | C21 | C25 | 106.1° | 107.1° |
| C21 | C20 | N19 | 111.7° | 108.0° |
| C21 | C20 | H43 | 124.1° | 126.0° |
| C21 | C25 | C26 | 131.0° | 126.3° |
| C21 | C25 | N18 | 105.5° | 107.4° |
| C20 | N19 | N18 | 104.6° | 109.0° |
| N19 | C20 | H43 | 124.2° | 126.0° |
| C26 | C27 | C28 | 60.4° | 60.0° |
| C27 | C26 | C25 | 119.4° | 117.5° |
| C27 | C26 | C28 | 59.1° | 60.0° |
| C27 | C26 | H44 | 115.3° | 117.5° |
| C26 | C27 | H46 | 120.0° | 117.5° |
| C26 | C27 | H45 | 119.9° | 117.5° |
| C27 | C28 | C26 | 60.4° | 60.0° |
| C28 | C27 | H46 | 119.9° | 117.6° |
| C28 | C27 | H45 | 119.9° | 117.5° |
| C27 | C28 | H48 | 119.9° | 117.5° |
| C27 | C28 | H47 | 119.9° | 117.5° |
| C26 | C25 | N18 | 123.5° | 126.3° |
| C25 | C26 | C28 | 119.6° | 117.5° |
| C25 | C26 | H44 | 116.0° | 115.5° |
| C25 | N18 | N19 | 112.1° | 108.5° |
| C25 | N18 | C16 | 129.8° | 125.8° |
| C28 | C26 | H44 | 115.3° | 117.5° |
| C26 | C28 | H48 | 119.9° | 117.5° |
| C26 | C28 | H47 | 120.0° | 117.5° |
| N19 | N18 | C16 | 118.1° | 125.7° |
| N18 | C16 | C17 | 118.2° | 120.0° |
| N18 | C16 | C15 | 121.5° | 120.0° |
| C1 | N2 | C3 | 115.7° | 120.0° |
| C1 | N2 | C4 | 121.2° | 120.0° |
| N2 | C1 | H31 | 109.5° | 109.5° |
| N2 | C1 | H29 | 109.5° | 109.4° |
| N2 | C1 | H30 | 109.5° | 109.5° |
| C3 | N2 | C4 | 123.1° | 120.0° |
| N2 | C3 | H34 | 109.5° | 109.5° |
| N2 | C3 | H32 | 109.5° | 109.5° |
| N2 | C3 | H33 | 109.4° | 109.5° |
| N2 | C4 | O5 | 121.7° | 120.0° |
| N2 | C4 | C6 | 120.3° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.0° |
| C16 | C17 | C12 | 121.3° | 119.8° |
| C16 | C17 | H42 | 119.3° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.2° |
| C16 | C15 | H41 | 120.2° | 119.9° |
| C17 | C12 | C10 | 119.1° | 120.1° |
| C17 | C12 | C13 | 118.2° | 119.8° |
| C12 | C17 | H42 | 119.4° | 120.1° |
| O5 | C4 | C6 | 118.0° | 120.0° |
| C4 | C6 | C11 | 117.2° | 120.0° |
| C4 | C6 | C7 | 123.7° | 120.1° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C15 | C14 | H40 | 119.9° | 119.9° |
| C14 | C15 | H41 | 120.2° | 120.0° |
| C6 | C11 | C10 | 121.4° | 119.7° |
| C11 | C6 | C7 | 119.1° | 119.9° |
| C6 | C11 | H38 | 119.3° | 120.2° |
| C11 | C10 | C12 | 119.8° | 120.1° |
| C11 | C10 | C9 | 118.3° | 119.9° |
| C10 | C11 | H38 | 119.3° | 120.1° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C6 | C7 | H35 | 119.8° | 119.9° |
| C10 | C12 | C13 | 122.7° | 120.1° |
| C12 | C10 | C9 | 121.9° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | H39 | 119.8° | 119.9° |
| C10 | C9 | C8 | 120.8° | 120.1° |
| C10 | C9 | H37 | 119.6° | 119.9° |
| C7 | C8 | C9 | 120.0° | 120.3° |
| C8 | C7 | H35 | 119.8° | 120.0° |
| C7 | C8 | H36 | 120.0° | 119.8° |
| C14 | C13 | H39 | 119.7° | 120.0° |
| C13 | C14 | H40 | 119.9° | 119.9° |
| C9 | C8 | H36 | 120.0° | 119.9° |
| C8 | C9 | H37 | 119.6° | 119.9° |
| H31 | C1 | H29 | 109.5° | 109.5° |
| H31 | C1 | H30 | 109.4° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
| H34 | C3 | H32 | 109.4° | 109.5° |
| H34 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.4° |
| H46 | C27 | H45 | 109.5° | 115.6° |
| H48 | C28 | H47 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | O23 | C21 | 179.9° | 180.0° |
| O24 | C22 | C21 | C20 | 27.1° | 175.8° |
| O24 | C22 | C21 | C25 | 153.0° | 4.2° |
| O24 | C22 | O23 | H1 | 0.0° | 0.0° |
| O23 | C22 | C21 | C20 | 152.8° | 4.2° |
| O23 | C22 | C21 | C25 | 27.1° | 175.8° |
| C22 | C21 | C20 | C25 | 179.9° | 180.0° |
| C22 | C21 | C20 | N19 | 179.9° | 180.0° |
| C22 | C21 | C25 | C26 | 0.1° | 0.1° |
| C22 | C21 | C25 | N18 | 180.0° | 179.9° |
| C22 | C21 | C20 | H43 | 0.1° | 0.0° |
| C21 | C22 | O23 | H1 | 179.9° | 180.0° |
| C21 | C20 | N19 | H43 | 180.0° | 180.0° |
| C20 | C21 | C25 | C26 | 180.0° | 179.9° |
| C20 | C21 | C25 | N18 | 0.1° | 0.1° |
| C21 | C20 | N19 | N18 | 0.1° | 0.1° |
| C25 | C21 | C20 | N19 | 0.0° | 0.0° |
| C21 | C25 | C26 | C27 | 58.9° | 51.2° |
| C21 | C25 | C26 | N18 | 179.9° | 180.0° |
| C21 | C25 | C26 | C28 | 128.0° | 119.9° |
| C21 | C25 | N18 | N19 | 0.1° | 0.2° |
| C21 | C25 | N18 | C16 | 179.8° | 179.9° |
| C21 | C25 | C26 | H44 | 86.4° | 94.5° |
| C25 | C21 | C20 | H43 | 180.0° | 179.9° |
| C20 | N19 | N18 | C25 | 0.1° | 0.2° |
| C20 | N19 | N18 | C16 | 179.9° | 180.0° |
| C26 | C27 | C28 | H46 | 109.6° | 107.4° |
| C26 | C27 | C28 | H45 | 109.6° | 107.4° |
| C27 | C26 | C25 | C28 | 69.1° | 68.6° |
| C27 | C26 | C25 | H44 | 145.3° | 145.7° |
| C27 | C26 | C25 | N18 | 121.0° | 128.7° |
| C27 | C26 | C28 | H44 | 105.6° | 107.5° |
| C26 | C27 | H46 | H45 | 144.5° | 145.6° |
| C26 | C27 | C28 | H48 | 109.6° | 107.5° |
| C26 | C27 | C28 | H47 | 109.6° | 107.5° |
| C28 | C27 | H46 | H45 | 144.5° | 145.8° |
| C27 | C28 | H48 | H47 | 144.5° | 145.7° |
| C25 | C26 | C28 | H44 | 145.8° | 145.0° |
| C26 | C25 | N18 | N19 | 180.0° | 179.8° |
| C26 | C25 | N18 | C16 | 0.3° | 0.1° |
| C25 | C26 | C27 | H46 | 141.5° | 145.0° |
| C25 | C26 | C27 | H45 | 0.7° | 0.0° |
| C25 | C26 | C28 | H48 | 141.8° | 0.0° |
| C25 | C26 | C28 | H47 | 1.0° | 145.0° |
| N18 | C25 | C26 | C28 | 51.9° | 60.1° |
| C25 | N18 | N19 | C16 | 179.7° | 179.8° |
| C25 | N18 | C16 | C17 | 46.3° | 136.4° |
| C25 | N18 | C16 | C15 | 134.0° | 44.1° |
| N18 | C25 | C26 | H44 | 93.7° | 85.5° |
| C26 | C28 | H48 | H47 | 144.5° | 145.7° |
| N19 | N18 | C16 | C17 | 133.4° | 43.9° |
| N19 | N18 | C16 | C15 | 46.3° | 135.6° |
| N18 | N19 | C20 | H43 | 179.9° | 179.8° |
| N18 | C16 | C17 | C15 | 179.7° | 179.5° |
| N18 | C16 | C17 | C12 | 179.8° | 180.0° |
| N18 | C16 | C15 | C14 | 179.9° | 179.7° |
| N18 | C16 | C15 | H41 | 0.2° | 0.2° |
| N18 | C16 | C17 | H42 | 0.2° | 0.6° |
| C1 | N2 | C3 | C4 | 175.8° | 180.0° |
| C1 | N2 | C4 | O5 | 3.6° | 0.2° |
| C1 | N2 | C4 | C6 | 176.5° | 179.9° |
| N2 | C1 | H31 | H29 | 120.0° | 119.9° |
| N2 | C1 | H31 | H30 | 120.0° | 120.0° |
| N2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C1 | N2 | C3 | H34 | 180.0° | 7.5° |
| C1 | N2 | C3 | H32 | 60.0° | 112.5° |
| C1 | N2 | C3 | H33 | 60.0° | 127.6° |
| C3 | N2 | C4 | O5 | 172.0° | 179.8° |
| C3 | N2 | C4 | C6 | 7.9° | 0.1° |
| C3 | N2 | C1 | H31 | 180.0° | 90.0° |
| C3 | N2 | C1 | H29 | 60.0° | 150.0° |
| C3 | N2 | C1 | H30 | 60.0° | 30.0° |
| N2 | C3 | H34 | H32 | 120.0° | 120.0° |
| N2 | C3 | H34 | H33 | 120.0° | 120.0° |
| N2 | C3 | H32 | H33 | 120.0° | 120.0° |
| N2 | C4 | O5 | C6 | 180.0° | 179.9° |
| N2 | C4 | C6 | C11 | 122.1° | 171.7° |
| N2 | C4 | C6 | C7 | 57.9° | 8.6° |
| C4 | N2 | C1 | H31 | 4.1° | 90.0° |
| C4 | N2 | C1 | H29 | 124.1° | 30.0° |
| C4 | N2 | C1 | H30 | 115.9° | 150.0° |
| C4 | N2 | C3 | H34 | 4.2° | 172.5° |
| C4 | N2 | C3 | H32 | 115.8° | 67.5° |
| C4 | N2 | C3 | H33 | 124.2° | 52.5° |
| C16 | C17 | C12 | H42 | 180.0° | 179.4° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C12 | C10 | 179.9° | 179.7° |
| C16 | C17 | C12 | C13 | 0.1° | 0.6° |
| C17 | C16 | C15 | H41 | 179.8° | 179.7° |
| C15 | C16 | C17 | C12 | 0.2° | 0.5° |
| C16 | C15 | C14 | H41 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H40 | 179.9° | 180.0° |
| C15 | C16 | C17 | H42 | 179.8° | 179.9° |
| C17 | C12 | C10 | C11 | 59.5° | 179.7° |
| C17 | C12 | C10 | C13 | 180.0° | 179.7° |
| C17 | C12 | C10 | C9 | 120.4° | 0.3° |
| C17 | C12 | C13 | C14 | 0.0° | 0.3° |
| C17 | C12 | C13 | H39 | 180.0° | 179.7° |
| O5 | C4 | C6 | C11 | 57.8° | 8.3° |
| O5 | C4 | C6 | C7 | 122.2° | 171.5° |
| C4 | C6 | C11 | C7 | 180.0° | 179.7° |
| C4 | C6 | C11 | C10 | 180.0° | 179.7° |
| C4 | C6 | C7 | C8 | 180.0° | 179.7° |
| C4 | C6 | C7 | H35 | 0.0° | 0.2° |
| C4 | C6 | C11 | H38 | 0.1° | 0.2° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H40 | 180.0° | 180.0° |
| C15 | C14 | C13 | H39 | 180.0° | 180.0° |
| C6 | C11 | C10 | H38 | 180.0° | 180.0° |
| C6 | C11 | C10 | C12 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C11 | C6 | C7 | C8 | 0.0° | 0.0° |
| C11 | C6 | C7 | H35 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.0° |
| C11 | C10 | C12 | C9 | 179.9° | 180.0° |
| C11 | C10 | C12 | C13 | 120.5° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H37 | 180.0° | 180.0° |
| C6 | C7 | C8 | H35 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H36 | 180.0° | 180.0° |
| C7 | C6 | C11 | H38 | 179.9° | 180.0° |
| C10 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C10 | C9 | C8 | 179.9° | 179.9° |
| C12 | C10 | C11 | H38 | 0.0° | 0.0° |
| C10 | C12 | C13 | H39 | 0.0° | 0.0° |
| C12 | C10 | C9 | H37 | 0.0° | 0.1° |
| C10 | C12 | C17 | H42 | 0.1° | 0.3° |
| C13 | C12 | C10 | C9 | 59.6° | 180.0° |
| C12 | C13 | C14 | H39 | 180.0° | 180.0° |
| C12 | C13 | C14 | H40 | 179.9° | 180.0° |
| C13 | C12 | C17 | H42 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H37 | 180.0° | 179.9° |
| C10 | C9 | C8 | H36 | 180.0° | 180.0° |
| C9 | C10 | C11 | H38 | 179.9° | 180.0° |
| C7 | C8 | C9 | H36 | 180.0° | 179.9° |
| C7 | C8 | C9 | H37 | 180.0° | 180.0° |
| C13 | C14 | C15 | H41 | 179.9° | 180.0° |
| C9 | C8 | C7 | H35 | 180.0° | 180.0° |
| H31 | C1 | H29 | H30 | 120.0° | 120.0° |
| H34 | C3 | H32 | H33 | 120.0° | 120.0° |
| H35 | C7 | C8 | H36 | 0.0° | 0.1° |
| H36 | C8 | C9 | H37 | 0.0° | 0.1° |
| H39 | C13 | C14 | H40 | 0.0° | 0.0° |
| H40 | C14 | C15 | H41 | 0.1° | 0.0° |
| H44 | C26 | C27 | H46 | 4.0° | 0.1° |
| H44 | C26 | C27 | H45 | 144.9° | 145.0° |
| H44 | C26 | C28 | H48 | 4.0° | 145.0° |
| H44 | C26 | C28 | H47 | 144.8° | 0.1° |
| H46 | C27 | C28 | H48 | 0.1° | 145.0° |
| H46 | C27 | C28 | H47 | 140.8° | 0.0° |
| H45 | C27 | C28 | H48 | 140.8° | 0.1° |
| H45 | C27 | C28 | H47 | 0.0° | 145.1° |
