QL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.21Å | 1.25Å | |
| O21 | C18 | sing | 1.34Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.38Å | |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C3 | sing | 1.36Å | 1.35Å | |
| N1 | C4A | doub | 1.29Å | 1.27Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2A | C21 | sing | 1.51Å | 1.51Å | |
| C3 | C21 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | C41 | sing | 1.40Å | 1.48Å | Aromatic |
| C4A | C41 | sing | 1.48Å | 1.49Å | |
| C21 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C41 | C51 | doub | 1.40Å | 1.50Å | Aromatic |
| N11 | C61 | doub | 1.32Å | 1.32Å | Aromatic |
| C51 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | C5A | sing | 1.51Å | 1.50Å | |
| O4P | C5A | sing | 1.43Å | 1.40Å | |
| O4P | P | sing | 1.61Å | 1.62Å | |
| O2P | P | doub | 1.48Å | 1.49Å | |
| P | O3P | sing | 1.61Å | 1.54Å | |
| P | O1P | sing | 1.61Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | 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 | |
| O21 | H13 | sing | 0.97Å | 0.95Å | |
| O3P | H14 | sing | 0.97Å | 0.95Å | |
| O1P | H15 | sing | 0.97Å | 0.95Å | |
| C5A | H16 | sing | 1.09Å | 1.10Å | |
| C5A | H17 | sing | 1.09Å | 1.10Å | |
| C61 | H18 | sing | 1.08Å | 1.08Å | |
| C4A | H19 | sing | 1.08Å | 1.08Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C2A | H21 | sing | 1.09Å | 1.10Å | |
| C2A | H22 | sing | 1.09Å | 1.10Å | |
| C2A | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | O21 | 123.1° | 120.0° |
| O19 | C18 | C17 | 119.3° | 120.0° |
| O21 | C18 | C17 | 117.6° | 120.0° |
| C18 | O21 | H13 | 109.5° | 117.0° |
| C18 | C17 | C16 | 110.6° | 109.5° |
| C18 | C17 | H11 | 109.2° | 109.5° |
| C18 | C17 | H12 | 109.2° | 109.5° |
| C17 | C16 | C1 | 111.8° | 109.5° |
| C17 | C16 | H9 | 108.9° | 109.4° |
| C17 | C16 | H10 | 108.9° | 109.4° |
| C16 | C17 | H11 | 109.2° | 109.5° |
| C16 | C17 | H12 | 109.2° | 109.4° |
| C16 | C1 | C2 | 102.6° | 109.4° |
| C16 | C1 | N1 | 108.5° | 109.5° |
| C16 | C1 | H5 | 111.6° | 109.5° |
| C1 | C16 | H9 | 108.9° | 109.5° |
| C1 | C16 | H10 | 108.9° | 109.5° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C7 | C6 | H4 | 120.4° | 119.9° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| C5 | C4 | O1 | 123.3° | 120.1° |
| C5 | C4 | C9 | 119.3° | 119.9° |
| C4 | C5 | H3 | 119.5° | 120.1° |
| C1 | C2 | O1 | 115.6° | 109.5° |
| C2 | C1 | N1 | 109.2° | 109.5° |
| C1 | C2 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C2 | C1 | H5 | 111.9° | 109.5° |
| C2 | O1 | C4 | 118.0° | 117.0° |
| O1 | C2 | H1 | 107.9° | 109.4° |
| O1 | C2 | H2 | 107.9° | 109.5° |
| C1 | N1 | C4A | 125.2° | 120.1° |
| N1 | C1 | H5 | 112.6° | 109.5° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C8 | C7 | H6 | 119.6° | 119.9° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| O1 | C4 | C9 | 117.4° | 120.0° |
| C4 | C9 | C8 | 119.8° | 119.9° |
| C4 | C9 | H8 | 120.1° | 120.0° |
| O3 | C3 | C21 | 119.5° | 120.5° |
| O3 | C3 | C41 | 121.7° | 120.6° |
| C3 | O3 | H20 | 109.5° | 114.0° |
| N1 | C4A | C41 | 119.5° | 120.0° |
| N1 | C4A | H19 | 120.2° | 119.9° |
| C9 | C8 | H7 | 119.9° | 120.0° |
| C8 | C9 | H8 | 120.1° | 120.1° |
| C2A | C21 | C3 | 121.0° | 119.6° |
| C2A | C21 | N11 | 118.4° | 119.6° |
| C21 | C2A | H21 | 109.5° | 109.4° |
| C21 | C2A | H22 | 109.4° | 109.5° |
| C21 | C2A | H23 | 109.5° | 109.4° |
| C21 | C3 | C41 | 118.9° | 118.9° |
| C3 | C21 | N11 | 120.5° | 120.8° |
| C3 | C41 | C4A | 119.9° | 121.0° |
| C3 | C41 | C51 | 113.9° | 118.1° |
| C4A | C41 | C51 | 126.2° | 120.9° |
| C41 | C4A | H19 | 120.3° | 120.1° |
| C21 | N11 | C61 | 123.2° | 122.1° |
| C41 | C51 | C61 | 121.3° | 119.1° |
| C41 | C51 | C5A | 128.1° | 120.5° |
| N11 | C61 | C51 | 122.1° | 121.1° |
| N11 | C61 | H18 | 118.9° | 119.4° |
| C61 | C51 | C5A | 110.6° | 120.5° |
| C51 | C61 | H18 | 118.9° | 119.5° |
| C51 | C5A | O4P | 120.2° | 109.5° |
| C51 | C5A | H16 | 106.7° | 109.5° |
| C51 | C5A | H17 | 106.8° | 109.4° |
| C5A | O4P | P | 113.0° | 123.0° |
| O4P | C5A | H16 | 106.8° | 109.5° |
| O4P | C5A | H17 | 106.7° | 109.5° |
| O4P | P | O2P | 100.4° | 109.4° |
| O4P | P | O3P | 114.0° | 109.5° |
| O4P | P | O1P | 112.6° | 109.4° |
| O2P | P | O3P | 113.5° | 109.5° |
| O2P | P | O1P | 105.9° | 109.5° |
| O3P | P | O1P | 109.9° | 109.5° |
| P | O3P | H14 | 109.5° | 114.0° |
| P | O1P | H15 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H16 | C5A | H17 | 109.5° | 109.5° |
| H21 | C2A | H22 | 109.4° | 109.5° |
| H21 | C2A | H23 | 109.5° | 109.5° |
| H22 | C2A | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | O21 | C17 | 179.9° | 180.0° |
| O19 | C18 | C17 | C16 | 76.3° | 0.0° |
| O19 | C18 | C17 | H11 | 43.9° | 120.0° |
| O19 | C18 | C17 | H12 | 163.5° | 120.0° |
| O19 | C18 | O21 | H13 | 0.0° | 0.0° |
| O21 | C18 | C17 | C16 | 103.7° | 180.0° |
| O21 | C18 | C17 | H11 | 136.1° | 60.0° |
| O21 | C18 | C17 | H12 | 16.4° | 60.0° |
| C18 | C17 | C16 | H11 | 120.2° | 120.0° |
| C18 | C17 | C16 | H12 | 120.2° | 120.0° |
| C18 | C17 | C16 | C1 | 166.7° | 180.0° |
| C18 | C17 | C16 | H9 | 46.3° | 60.0° |
| C18 | C17 | C16 | H10 | 72.9° | 60.0° |
| C18 | C17 | H11 | H12 | 119.5° | 120.0° |
| C17 | C18 | O21 | H13 | 179.9° | 180.0° |
| C17 | C16 | C1 | H9 | 120.4° | 119.9° |
| C17 | C16 | C1 | H10 | 120.3° | 120.0° |
| C17 | C16 | C1 | C2 | 162.5° | 175.0° |
| C17 | C16 | C1 | N1 | 47.0° | 65.0° |
| C17 | C16 | C1 | H5 | 77.6° | 55.0° |
| C17 | C16 | H9 | H10 | 118.9° | 119.9° |
| C16 | C17 | H11 | H12 | 119.4° | 120.0° |
| C16 | C1 | C2 | N1 | 115.0° | 120.0° |
| C16 | C1 | C2 | H5 | 119.7° | 119.9° |
| C16 | C1 | C2 | O1 | 175.2° | 55.1° |
| C16 | C1 | N1 | H5 | 124.0° | 120.0° |
| C16 | C1 | N1 | C4A | 166.5° | 120.0° |
| C16 | C1 | C2 | H1 | 54.3° | 175.0° |
| C16 | C1 | C2 | H2 | 63.9° | 65.0° |
| C1 | C16 | H9 | H10 | 118.9° | 120.1° |
| C1 | C16 | C17 | H11 | 73.1° | 60.0° |
| C1 | C16 | C17 | H12 | 46.5° | 60.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | O1 | 179.2° | 180.0° |
| C6 | C5 | C4 | C9 | 0.2° | 0.3° |
| C5 | C6 | C7 | H6 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 179.9° |
| C5 | C4 | O1 | C2 | 5.6° | 0.4° |
| C5 | C4 | O1 | C9 | 179.4° | 179.6° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C4 | C9 | H8 | 179.9° | 179.8° |
| C1 | C2 | O1 | H1 | 120.9° | 120.0° |
| C1 | C2 | O1 | H2 | 120.9° | 120.0° |
| C2 | C1 | N1 | H5 | 124.9° | 120.0° |
| C1 | C2 | O1 | C4 | 175.9° | 180.0° |
| C2 | C1 | N1 | C4A | 82.3° | 120.0° |
| C1 | C2 | H1 | H2 | 117.2° | 120.0° |
| C2 | C1 | C16 | H9 | 77.1° | 65.1° |
| C2 | C1 | C16 | H10 | 42.2° | 55.0° |
| O1 | C2 | C1 | N1 | 69.8° | 65.0° |
| C2 | O1 | C4 | C9 | 173.8° | 180.0° |
| O1 | C2 | H1 | H2 | 117.2° | 120.0° |
| O1 | C2 | C1 | H5 | 55.5° | 175.0° |
| C1 | N1 | C4A | C41 | 178.3° | 180.0° |
| N1 | C1 | C2 | H1 | 169.3° | 55.0° |
| N1 | C1 | C2 | H2 | 51.1° | 175.0° |
| N1 | C1 | C16 | H9 | 167.4° | 55.0° |
| N1 | C1 | C16 | H10 | 73.3° | 175.0° |
| C1 | N1 | C4A | H19 | 1.7° | 0.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.5° |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | H4 | 179.7° | 179.9° |
| C7 | C8 | C9 | H8 | 179.8° | 179.8° |
| O1 | C4 | C9 | C8 | 179.3° | 179.8° |
| C4 | O1 | C2 | H1 | 55.1° | 60.0° |
| C4 | O1 | C2 | H2 | 63.2° | 59.9° |
| O1 | C4 | C5 | H3 | 0.8° | 0.1° |
| O1 | C4 | C9 | H8 | 0.7° | 0.1° |
| C4 | C9 | C8 | H8 | 180.0° | 179.7° |
| C9 | C4 | C5 | H3 | 179.9° | 179.7° |
| C4 | C9 | C8 | H7 | 179.8° | 179.8° |
| O3 | C3 | C21 | C2A | 0.0° | 0.4° |
| O3 | C3 | C21 | C41 | 179.8° | 179.7° |
| O3 | C3 | C41 | C4A | 1.7° | 0.3° |
| O3 | C3 | C21 | N11 | 179.2° | 179.7° |
| O3 | C3 | C41 | C51 | 179.9° | 179.7° |
| N1 | C4A | C41 | C3 | 4.3° | 0.0° |
| N1 | C4A | C41 | H19 | 180.0° | 180.0° |
| N1 | C4A | C41 | C51 | 173.7° | 180.0° |
| C4A | N1 | C1 | H5 | 42.6° | 0.0° |
| C9 | C8 | C7 | H6 | 179.7° | 179.8° |
| C2A | C21 | C3 | N11 | 179.2° | 179.9° |
| C2A | C21 | C3 | C41 | 179.8° | 180.0° |
| C2A | C21 | N11 | C61 | 179.8° | 179.9° |
| C21 | C2A | H21 | H22 | 120.0° | 120.0° |
| C21 | C2A | H21 | H23 | 120.0° | 120.0° |
| C21 | C2A | H22 | H23 | 120.0° | 120.0° |
| C21 | C3 | C41 | C4A | 178.5° | 179.9° |
| C21 | C3 | C41 | C51 | 0.2° | 0.0° |
| C3 | C21 | N11 | C61 | 0.5° | 0.0° |
| C21 | C3 | O3 | H20 | 180.0° | 90.1° |
| C3 | C21 | C2A | H21 | 179.3° | 90.0° |
| C3 | C21 | C2A | H22 | 60.7° | 150.0° |
| C3 | C21 | C2A | H23 | 59.2° | 30.0° |
| C3 | C41 | C4A | C51 | 178.0° | 180.0° |
| C41 | C3 | C21 | N11 | 1.0° | 0.0° |
| C3 | C41 | C51 | C61 | 0.9° | 0.0° |
| C3 | C41 | C51 | C5A | 179.3° | 180.0° |
| C3 | C41 | C4A | H19 | 175.8° | 180.0° |
| C41 | C3 | O3 | H20 | 0.1° | 90.3° |
| C4A | C41 | C51 | C61 | 177.2° | 180.0° |
| C4A | C41 | C51 | C5A | 1.3° | 0.0° |
| C21 | N11 | C61 | C51 | 0.7° | 0.0° |
| C21 | N11 | C61 | H18 | 179.3° | 180.0° |
| N11 | C21 | C2A | H21 | 0.0° | 90.0° |
| N11 | C21 | C2A | H22 | 120.0° | 29.9° |
| N11 | C21 | C2A | H23 | 120.0° | 150.0° |
| C41 | C51 | C61 | N11 | 1.5° | 0.0° |
| C41 | C51 | C61 | C5A | 178.7° | 180.0° |
| C41 | C51 | C5A | O4P | 9.3° | 180.0° |
| C41 | C51 | C5A | H16 | 130.8° | 60.0° |
| C41 | C51 | C5A | H17 | 112.2° | 60.0° |
| C41 | C51 | C61 | H18 | 178.5° | 180.0° |
| C51 | C41 | C4A | H19 | 6.3° | 0.0° |
| N11 | C61 | C51 | H18 | 180.0° | 180.0° |
| N11 | C61 | C51 | C5A | 179.9° | 180.0° |
| C61 | C51 | C5A | O4P | 172.2° | 0.0° |
| C61 | C51 | C5A | H16 | 50.6° | 120.0° |
| C61 | C51 | C5A | H17 | 66.3° | 120.0° |
| C51 | C5A | O4P | H16 | 121.5° | 120.0° |
| C51 | C5A | O4P | H17 | 121.5° | 120.0° |
| C51 | C5A | O4P | P | 170.5° | 180.0° |
| C51 | C5A | H16 | H17 | 115.2° | 119.9° |
| C5A | C51 | C61 | H18 | 0.1° | 0.0° |
| C5A | O4P | P | O2P | 143.7° | 55.0° |
| C5A | O4P | P | O3P | 94.6° | 175.0° |
| C5A | O4P | P | O1P | 31.5° | 65.0° |
| O4P | C5A | H16 | H17 | 115.1° | 120.1° |
| O4P | P | O2P | O3P | 122.1° | 120.0° |
| O4P | P | O2P | O1P | 117.3° | 119.9° |
| O4P | P | O3P | O1P | 127.5° | 119.9° |
| O4P | P | O3P | H14 | 114.1° | 180.0° |
| O4P | P | O1P | H15 | 108.7° | 60.1° |
| P | O4P | C5A | H16 | 68.0° | 60.0° |
| P | O4P | C5A | H17 | 49.0° | 60.0° |
| O2P | P | O3P | O1P | 118.3° | 120.1° |
| O2P | P | O3P | H14 | 0.0° | 60.0° |
| O2P | P | O1P | H15 | 0.0° | 180.0° |
| O3P | P | O1P | H15 | 123.0° | 59.9° |
| O1P | P | O3P | H14 | 118.4° | 60.0° |
| H1 | C2 | C1 | H5 | 65.4° | 65.0° |
| H2 | C2 | C1 | H5 | 176.4° | 55.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.1° |
| H4 | C6 | C7 | H6 | 0.3° | 0.1° |
| H5 | C1 | C16 | H9 | 42.8° | 175.0° |
| H5 | C1 | C16 | H10 | 162.1° | 65.0° |
| H6 | C7 | C8 | H7 | 0.3° | 0.0° |
| H7 | C8 | C9 | H8 | 0.2° | 0.1° |
| H9 | C16 | C17 | H11 | 166.5° | 180.0° |
| H9 | C16 | C17 | H12 | 73.9° | 60.0° |
| H10 | C16 | C17 | H11 | 47.2° | 60.0° |
| H10 | C16 | C17 | H12 | 166.9° | 180.0° |
| H21 | C2A | H22 | H23 | 120.0° | 120.0° |
