H4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C24 | sing | 1.43Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | C1 | sing | 1.51Å | 1.48Å | |
| N2 | C1 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.27Å | Aromatic |
| C1 | N5 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| N5 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N8 | O9 | sing | 1.21Å | 1.32Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| O9 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.43Å | 1.32Å | |
| C18 | C19 | trip | 1.17Å | 1.18Å | |
| C19 | C20 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| O26 | H10 | sing | 0.97Å | 0.95Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| O23 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C24 | C25 | 108.7° | 109.5° |
| O26 | C24 | C1 | 109.6° | 109.4° |
| C24 | O26 | H10 | 109.5° | 114.0° |
| O26 | C24 | H11 | 109.5° | 109.5° |
| C25 | C24 | C1 | 111.0° | 109.4° |
| C25 | C24 | H11 | 108.8° | 109.5° |
| C24 | C25 | H12 | 109.5° | 109.5° |
| C24 | C25 | H13 | 109.5° | 109.5° |
| C24 | C25 | H14 | 109.5° | 109.4° |
| C24 | C1 | N2 | 125.6° | 125.7° |
| C24 | C1 | N5 | 126.8° | 125.6° |
| C1 | C24 | H11 | 109.2° | 109.5° |
| C1 | N2 | C3 | 110.1° | 109.3° |
| N2 | C1 | N5 | 107.6° | 108.7° |
| N2 | C3 | C4 | 107.7° | 108.0° |
| N2 | C3 | H7 | 126.1° | 126.0° |
| C1 | N5 | C4 | 107.3° | 107.2° |
| C1 | N5 | C6 | 127.7° | 126.4° |
| C3 | C4 | N5 | 107.3° | 106.8° |
| C3 | C4 | H6 | 126.4° | 126.6° |
| C4 | C3 | H7 | 126.2° | 126.0° |
| C4 | N5 | C6 | 125.0° | 126.4° |
| N5 | C4 | H6 | 126.3° | 126.6° |
| N5 | C6 | C7 | 110.8° | 109.5° |
| N5 | C6 | H4 | 109.1° | 109.5° |
| N5 | C6 | H5 | 109.2° | 109.5° |
| C6 | C7 | N8 | 123.1° | 126.7° |
| C6 | C7 | C11 | 127.1° | 126.7° |
| C7 | C6 | H4 | 109.2° | 109.5° |
| C7 | C6 | H5 | 109.1° | 109.4° |
| N8 | C7 | C11 | 109.6° | 106.6° |
| C7 | N8 | O9 | 105.7° | 111.9° |
| C7 | C11 | C10 | 107.4° | 103.9° |
| C7 | C11 | H9 | 126.3° | 128.0° |
| N8 | O9 | C10 | 113.1° | 111.5° |
| C11 | C10 | O9 | 104.0° | 106.1° |
| C11 | C10 | C12 | 130.4° | 126.9° |
| C10 | C11 | H9 | 126.3° | 128.1° |
| O9 | C10 | C12 | 125.5° | 127.0° |
| C10 | C12 | C13 | 123.7° | 120.0° |
| C10 | C12 | C17 | 116.6° | 120.0° |
| C13 | C12 | C17 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C12 | C13 | H8 | 120.2° | 120.0° |
| C12 | C17 | C16 | 122.4° | 120.0° |
| C12 | C17 | H3 | 118.8° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | H1 | 119.7° | 120.0° |
| C14 | C13 | H8 | 120.2° | 120.0° |
| C17 | C16 | C15 | 118.3° | 120.0° |
| C17 | C16 | H2 | 120.9° | 120.0° |
| C16 | C17 | H3 | 118.8° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C14 | C15 | C18 | 122.3° | 120.0° |
| C15 | C14 | H1 | 119.7° | 119.9° |
| C16 | C15 | C18 | 118.3° | 120.0° |
| C15 | C16 | H2 | 120.8° | 120.0° |
| C15 | C18 | C19 | 177.2° | 180.0° |
| C18 | C19 | C20 | 179.0° | 179.9° |
| C19 | C20 | C21 | 110.7° | 109.5° |
| C19 | C20 | H15 | 109.1° | 109.5° |
| C19 | C20 | H16 | 109.2° | 109.4° |
| C20 | C21 | C22 | 109.9° | 109.5° |
| C21 | C20 | H15 | 109.2° | 109.5° |
| C21 | C20 | H16 | 109.1° | 109.5° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| C20 | C21 | H18 | 109.3° | 109.5° |
| C21 | C22 | O23 | 108.6° | 109.5° |
| C22 | C21 | H17 | 109.4° | 109.4° |
| C22 | C21 | H18 | 109.4° | 109.4° |
| C21 | C22 | H19 | 109.7° | 109.4° |
| C21 | C22 | H20 | 109.7° | 109.4° |
| O23 | C22 | H19 | 109.7° | 109.5° |
| O23 | C22 | H20 | 109.7° | 109.5° |
| C22 | O23 | H21 | 109.5° | 114.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H14 | 109.4° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.4° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C24 | C25 | C1 | 120.6° | 119.9° |
| O26 | C24 | C25 | H11 | 119.2° | 120.0° |
| O26 | C24 | C1 | H11 | 119.9° | 120.0° |
| O26 | C24 | C1 | N2 | 18.7° | 45.0° |
| O26 | C24 | C1 | N5 | 160.0° | 135.0° |
| O26 | C24 | C25 | H12 | 180.0° | 60.0° |
| O26 | C24 | C25 | H13 | 60.0° | 180.0° |
| O26 | C24 | C25 | H14 | 60.0° | 60.0° |
| C25 | C24 | C1 | H11 | 120.0° | 120.1° |
| C25 | C24 | C1 | N2 | 101.4° | 75.0° |
| C25 | C24 | C1 | N5 | 79.9° | 105.0° |
| C25 | C24 | O26 | H10 | 180.0° | 59.9° |
| C24 | C25 | H12 | H13 | 120.0° | 120.1° |
| C24 | C25 | H12 | H14 | 120.0° | 120.0° |
| C24 | C25 | H13 | H14 | 120.0° | 119.9° |
| C24 | C1 | N2 | N5 | 178.9° | 180.0° |
| C24 | C1 | N2 | C3 | 178.9° | 180.0° |
| C24 | C1 | N5 | C4 | 179.3° | 180.0° |
| C24 | C1 | N5 | C6 | 1.9° | 0.0° |
| C1 | C24 | O26 | H10 | 58.5° | 60.0° |
| C1 | C24 | C25 | H12 | 59.4° | 60.0° |
| C1 | C24 | C25 | H13 | 179.4° | 60.1° |
| C1 | C24 | C25 | H14 | 60.6° | 180.0° |
| C1 | N2 | C3 | C4 | 0.4° | 0.1° |
| N2 | C1 | N5 | C4 | 0.4° | 0.0° |
| N2 | C1 | N5 | C6 | 177.0° | 180.0° |
| C1 | N2 | C3 | H7 | 179.6° | 180.0° |
| N2 | C1 | C24 | H11 | 138.7° | 165.0° |
| C3 | N2 | C1 | N5 | 0.0° | 0.1° |
| N2 | C3 | C4 | H7 | 180.0° | 180.0° |
| N2 | C3 | C4 | N5 | 0.7° | 0.0° |
| N2 | C3 | C4 | H6 | 179.3° | 180.0° |
| C1 | N5 | C4 | C3 | 0.6° | 0.0° |
| C1 | N5 | C4 | C6 | 177.5° | 180.0° |
| C1 | N5 | C6 | C7 | 106.8° | 85.0° |
| C1 | N5 | C6 | H4 | 133.0° | 35.0° |
| C1 | N5 | C6 | H5 | 13.4° | 155.0° |
| C1 | N5 | C4 | H6 | 179.4° | 179.9° |
| N5 | C1 | C24 | H11 | 40.1° | 15.0° |
| C3 | C4 | N5 | H6 | 180.0° | 179.9° |
| C3 | C4 | N5 | C6 | 176.8° | 180.0° |
| C4 | N5 | C6 | C7 | 76.3° | 95.0° |
| C4 | N5 | C6 | H4 | 43.9° | 145.0° |
| C4 | N5 | C6 | H5 | 163.5° | 25.0° |
| N5 | C4 | C3 | H7 | 179.3° | 180.0° |
| N5 | C6 | C7 | H4 | 120.2° | 120.0° |
| N5 | C6 | C7 | H5 | 120.2° | 120.0° |
| N5 | C6 | C7 | N8 | 130.2° | 55.0° |
| N5 | C6 | C7 | C11 | 45.0° | 125.3° |
| N5 | C6 | H4 | H5 | 119.4° | 120.0° |
| C6 | N5 | C4 | H6 | 3.2° | 0.1° |
| C6 | C7 | N8 | C11 | 176.0° | 179.8° |
| C6 | C7 | N8 | O9 | 179.1° | 179.7° |
| C6 | C7 | C11 | C10 | 177.2° | 179.8° |
| C7 | C6 | H4 | H5 | 119.4° | 120.0° |
| C6 | C7 | C11 | H9 | 2.8° | 0.2° |
| N8 | C7 | C11 | C10 | 1.4° | 0.0° |
| C7 | N8 | O9 | C10 | 3.9° | 0.1° |
| N8 | C7 | C6 | H4 | 109.6° | 65.0° |
| N8 | C7 | C6 | H5 | 10.0° | 175.0° |
| N8 | C7 | C11 | H9 | 178.6° | 180.0° |
| C11 | C7 | N8 | O9 | 3.2° | 0.1° |
| C7 | C11 | C10 | H9 | 180.0° | 180.0° |
| C7 | C11 | C10 | O9 | 0.9° | 0.0° |
| C7 | C11 | C10 | C12 | 177.5° | 180.0° |
| C11 | C7 | C6 | H4 | 75.2° | 114.8° |
| C11 | C7 | C6 | H5 | 165.2° | 5.3° |
| N8 | O9 | C10 | C11 | 3.0° | 0.1° |
| N8 | O9 | C10 | C12 | 179.9° | 180.0° |
| C11 | C10 | O9 | C12 | 176.9° | 180.0° |
| C11 | C10 | C12 | C13 | 8.6° | 180.0° |
| C11 | C10 | C12 | C17 | 172.2° | 0.2° |
| O9 | C10 | C12 | C13 | 175.4° | 0.0° |
| O9 | C10 | C12 | C17 | 3.8° | 179.7° |
| O9 | C10 | C11 | H9 | 179.1° | 180.0° |
| C10 | C12 | C13 | C17 | 179.2° | 179.7° |
| C10 | C12 | C13 | C14 | 179.6° | 180.0° |
| C10 | C12 | C17 | C16 | 179.1° | 179.9° |
| C10 | C12 | C17 | H3 | 0.9° | 0.0° |
| C10 | C12 | C13 | H8 | 0.4° | 0.0° |
| C12 | C10 | C11 | H9 | 2.4° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.7° | 0.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H1 | 179.6° | 180.0° |
| C13 | C12 | C17 | H3 | 178.4° | 179.8° |
| C17 | C12 | C13 | C14 | 1.2° | 0.3° |
| C12 | C17 | C16 | H3 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 1.3° | 0.0° |
| C12 | C17 | C16 | H2 | 178.7° | 180.0° |
| C17 | C12 | C13 | H8 | 178.8° | 179.7° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | C18 | 179.1° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C15 | C18 | 179.6° | 180.0° |
| C14 | C15 | C16 | C18 | 179.1° | 179.7° |
| C14 | C15 | C18 | C19 | 151.1° | 68.0° |
| C14 | C15 | C16 | H2 | 179.5° | 179.7° |
| C15 | C14 | C13 | H8 | 179.6° | 180.0° |
| C16 | C15 | C18 | C19 | 27.9° | 111.8° |
| C16 | C15 | C14 | H1 | 179.9° | 179.8° |
| C15 | C16 | C17 | H3 | 178.7° | 180.0° |
| C15 | C18 | C19 | C20 | 60.0° | 155.5° |
| C18 | C15 | C14 | H1 | 0.9° | 0.0° |
| C18 | C15 | C16 | H2 | 0.4° | 0.1° |
| C18 | C19 | C20 | C21 | 20.8° | 43.4° |
| C18 | C19 | C20 | H15 | 141.0° | 163.5° |
| C18 | C19 | C20 | H16 | 99.3° | 76.6° |
| C19 | C20 | C21 | H15 | 120.2° | 120.0° |
| C19 | C20 | C21 | H16 | 120.2° | 120.0° |
| C19 | C20 | C21 | C22 | 161.5° | 180.0° |
| C19 | C20 | H15 | H16 | 119.4° | 120.0° |
| C19 | C20 | C21 | H17 | 78.4° | 60.0° |
| C19 | C20 | C21 | H18 | 41.4° | 60.0° |
| C20 | C21 | C22 | H17 | 120.1° | 120.1° |
| C20 | C21 | C22 | H18 | 120.1° | 120.0° |
| C20 | C21 | C22 | O23 | 117.4° | 180.0° |
| C21 | C20 | H15 | H16 | 119.4° | 120.0° |
| C20 | C21 | H17 | H18 | 119.8° | 120.0° |
| C20 | C21 | C22 | H19 | 122.7° | 60.0° |
| C20 | C21 | C22 | H20 | 2.4° | 60.0° |
| C21 | C22 | O23 | H19 | 119.9° | 120.0° |
| C21 | C22 | O23 | H20 | 119.9° | 120.0° |
| C22 | C21 | C20 | H15 | 41.3° | 59.9° |
| C22 | C21 | C20 | H16 | 78.3° | 60.0° |
| C22 | C21 | H17 | H18 | 119.8° | 119.9° |
| C21 | C22 | H19 | H20 | 120.4° | 120.0° |
| C21 | C22 | O23 | H21 | 180.0° | 180.0° |
| O23 | C22 | C21 | H17 | 2.6° | 59.9° |
| O23 | C22 | C21 | H18 | 122.5° | 60.0° |
| O23 | C22 | H19 | H20 | 120.4° | 120.0° |
| H1 | C14 | C13 | H8 | 0.4° | 0.0° |
| H2 | C16 | C17 | H3 | 1.3° | 0.1° |
| H6 | C4 | C3 | H7 | 0.7° | 0.0° |
| H10 | O26 | C24 | H11 | 61.3° | 180.0° |
| H11 | C24 | C25 | H12 | 60.8° | 180.0° |
| H11 | C24 | C25 | H13 | 59.2° | 59.9° |
| H11 | C24 | C25 | H14 | 179.2° | 60.0° |
| H12 | C25 | H13 | H14 | 120.0° | 120.0° |
| H15 | C20 | C21 | H17 | 161.4° | 180.0° |
| H15 | C20 | C21 | H18 | 78.8° | 60.0° |
| H16 | C20 | C21 | H17 | 41.7° | 60.0° |
| H16 | C20 | C21 | H18 | 161.6° | 180.0° |
| H17 | C21 | C22 | H19 | 117.3° | 180.0° |
| H17 | C21 | C22 | H20 | 122.5° | 60.1° |
| H18 | C21 | C22 | H19 | 2.6° | 60.0° |
| H18 | C21 | C22 | H20 | 117.6° | 180.0° |
| H19 | C22 | O23 | H21 | 60.2° | 60.0° |
| H20 | C22 | O23 | H21 | 60.1° | 60.0° |
