HZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C21 | sing | 1.53Å | 1.56Å | |
| O6 | C5 | doub | 1.22Å | 1.20Å | |
| C5 | C7 | sing | 1.47Å | 1.54Å | |
| C21 | C20 | sing | 1.50Å | 1.62Å | |
| C7 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.50Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.47Å | 1.50Å | Aromatic |
| C19 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.42Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.35Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 105.0° | 109.2° |
| C1 | C2 | C3 | 108.2° | 109.2° |
| C1 | C2 | C21 | 111.4° | 109.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C4 | C5 | 117.4° | 107.2° |
| C4 | C2 | C3 | 108.5° | 110.1° |
| C4 | C2 | C21 | 118.1° | 109.3° |
| C2 | C4 | H11 | 107.4° | 110.0° |
| C2 | C4 | H12 | 107.5° | 110.0° |
| C4 | C5 | O6 | 119.1° | 120.3° |
| C4 | C5 | C7 | 121.4° | 119.6° |
| C5 | C4 | H11 | 107.5° | 110.1° |
| C5 | C4 | H12 | 107.5° | 110.1° |
| C3 | C2 | C21 | 105.4° | 109.9° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.4° | 109.4° |
| C2 | C21 | C20 | 119.2° | 112.6° |
| C2 | C21 | H3 | 107.0° | 107.9° |
| C2 | C21 | H4 | 107.0° | 108.7° |
| O6 | C5 | C7 | 119.5° | 120.1° |
| C5 | C7 | C20 | 122.1° | 120.5° |
| C5 | C7 | C8 | 116.8° | 119.7° |
| C21 | C20 | C7 | 115.3° | 119.6° |
| C21 | C20 | C19 | 127.6° | 122.1° |
| C20 | C21 | H3 | 107.0° | 108.8° |
| C20 | C21 | H4 | 107.0° | 109.1° |
| C20 | C7 | C8 | 121.1° | 119.7° |
| C7 | C20 | C19 | 117.1° | 118.3° |
| C7 | C8 | N9 | 120.3° | 120.7° |
| C7 | C8 | H13 | 119.8° | 119.5° |
| C20 | C19 | C18 | 126.7° | 123.7° |
| C20 | C19 | C10 | 116.8° | 118.3° |
| C8 | N9 | C10 | 122.1° | 121.9° |
| N9 | C8 | H13 | 119.9° | 119.7° |
| C16 | C17 | C18 | 122.4° | 120.4° |
| C17 | C16 | C15 | 120.7° | 120.9° |
| C16 | C17 | H2 | 118.8° | 118.1° |
| C17 | C16 | H17 | 119.7° | 119.4° |
| C17 | C18 | C19 | 123.8° | 123.2° |
| C17 | C18 | C13 | 116.1° | 118.4° |
| C18 | C17 | H2 | 118.8° | 121.4° |
| C18 | C19 | C10 | 116.5° | 118.0° |
| C19 | C18 | C13 | 120.1° | 118.4° |
| C19 | C10 | N9 | 122.6° | 120.6° |
| C19 | C10 | C11 | 122.9° | 120.1° |
| C16 | C15 | C14 | 118.2° | 120.3° |
| C16 | C15 | H1 | 120.9° | 119.8° |
| C15 | C16 | H17 | 119.6° | 119.7° |
| C18 | C13 | C14 | 121.3° | 119.8° |
| C18 | C13 | C12 | 121.1° | 120.1° |
| N9 | C10 | C11 | 114.6° | 119.3° |
| C10 | C11 | C12 | 119.7° | 121.5° |
| C10 | C11 | H14 | 120.1° | 119.2° |
| C15 | C14 | C13 | 121.4° | 120.0° |
| C14 | C15 | H1 | 120.9° | 119.9° |
| C15 | C14 | H16 | 119.3° | 120.1° |
| C14 | C13 | C12 | 117.7° | 120.2° |
| C13 | C14 | H16 | 119.3° | 120.0° |
| C13 | C12 | C11 | 119.7° | 121.2° |
| C13 | C12 | H15 | 120.2° | 119.3° |
| C12 | C11 | H14 | 120.1° | 119.3° |
| C11 | C12 | H15 | 120.2° | 119.5° |
| H3 | C21 | H4 | 109.5° | 109.8° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | C3 | 115.5° | 119.9° |
| C1 | C2 | C4 | C21 | 124.8° | 119.2° |
| C1 | C2 | C4 | C5 | 125.7° | 179.3° |
| C1 | C2 | C3 | C21 | 119.3° | 119.6° |
| C1 | C2 | C21 | C20 | 142.8° | 175.4° |
| C1 | C2 | C21 | H3 | 21.4° | 64.6° |
| C1 | C2 | C21 | H4 | 95.9° | 54.4° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 180.0° | 60.0° |
| C1 | C2 | C3 | H9 | 60.0° | 180.0° |
| C1 | C2 | C3 | H10 | 60.0° | 60.0° |
| C1 | C2 | C4 | H11 | 113.1° | 59.6° |
| C1 | C2 | C4 | H12 | 4.6° | 61.1° |
| C2 | C4 | C5 | H11 | 121.1° | 119.6° |
| C2 | C4 | C5 | H12 | 121.1° | 119.6° |
| C4 | C2 | C3 | C21 | 127.4° | 120.5° |
| C2 | C4 | C5 | O6 | 158.9° | 142.3° |
| C2 | C4 | C5 | C7 | 20.3° | 37.9° |
| C4 | C2 | C21 | C20 | 21.2° | 56.1° |
| C4 | C2 | C21 | H3 | 100.2° | 176.1° |
| C4 | C2 | C21 | H4 | 142.6° | 65.0° |
| C4 | C2 | C1 | H5 | 180.0° | 59.4° |
| C4 | C2 | C1 | H6 | 60.0° | 60.6° |
| C4 | C2 | C1 | H7 | 60.0° | 179.4° |
| C4 | C2 | C3 | H8 | 66.6° | 59.9° |
| C4 | C2 | C3 | H9 | 173.3° | 60.1° |
| C4 | C2 | C3 | H10 | 53.4° | 179.9° |
| C2 | C4 | H11 | H12 | 116.4° | 121.0° |
| C5 | C4 | C2 | C3 | 118.8° | 59.4° |
| C5 | C4 | C2 | C21 | 0.9° | 61.5° |
| C4 | C5 | O6 | C7 | 179.2° | 179.8° |
| C4 | C5 | C7 | C20 | 21.4° | 6.3° |
| C4 | C5 | C7 | C8 | 159.6° | 173.5° |
| C5 | C4 | H11 | H12 | 116.4° | 121.1° |
| C3 | C2 | C21 | C20 | 100.1° | 65.0° |
| C3 | C2 | C21 | H3 | 138.5° | 55.1° |
| C3 | C2 | C21 | H4 | 21.3° | 174.0° |
| C3 | C2 | C1 | H5 | 64.3° | 179.9° |
| C3 | C2 | C1 | H6 | 175.7° | 59.9° |
| C3 | C2 | C1 | H7 | 55.7° | 60.1° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H10 | 120.0° | 119.9° |
| C3 | C2 | C4 | H11 | 2.3° | 60.3° |
| C3 | C2 | C4 | H12 | 120.1° | 179.0° |
| C2 | C21 | C20 | H3 | 121.4° | 119.5° |
| C2 | C21 | C20 | H4 | 121.4° | 120.7° |
| C2 | C21 | C20 | C7 | 20.5° | 23.4° |
| C2 | C21 | C20 | C19 | 159.9° | 156.9° |
| C2 | C21 | H3 | H4 | 115.6° | 118.2° |
| C21 | C2 | C1 | H5 | 51.1° | 60.0° |
| C21 | C2 | C1 | H6 | 69.0° | 180.0° |
| C21 | C2 | C1 | H7 | 171.1° | 60.0° |
| C21 | C2 | C3 | H8 | 60.7° | 179.6° |
| C21 | C2 | C3 | H9 | 59.3° | 60.4° |
| C21 | C2 | C3 | H10 | 179.3° | 59.6° |
| C21 | C2 | C4 | H11 | 122.0° | 178.8° |
| C21 | C2 | C4 | H12 | 120.3° | 58.1° |
| O6 | C5 | C7 | C20 | 157.8° | 173.8° |
| O6 | C5 | C7 | C8 | 21.2° | 6.3° |
| O6 | C5 | C4 | H11 | 80.0° | 22.6° |
| O6 | C5 | C4 | H12 | 37.8° | 98.1° |
| C5 | C7 | C20 | C21 | 0.2° | 1.9° |
| C5 | C7 | C20 | C8 | 179.0° | 179.8° |
| C5 | C7 | C20 | C19 | 179.4° | 177.8° |
| C5 | C7 | C8 | N9 | 179.9° | 178.5° |
| C7 | C5 | C4 | H11 | 100.8° | 157.5° |
| C7 | C5 | C4 | H12 | 141.4° | 81.7° |
| C5 | C7 | C8 | H13 | 0.1° | 1.4° |
| C21 | C20 | C7 | C19 | 179.6° | 179.7° |
| C21 | C20 | C7 | C8 | 179.1° | 178.3° |
| C21 | C20 | C19 | C18 | 0.2° | 5.7° |
| C21 | C20 | C19 | C10 | 179.8° | 173.6° |
| C20 | C21 | H3 | H4 | 115.6° | 119.4° |
| C20 | C7 | C8 | N9 | 1.1° | 1.7° |
| C7 | C20 | C19 | C18 | 179.7° | 173.9° |
| C7 | C20 | C19 | C10 | 0.3° | 6.8° |
| C7 | C20 | C21 | H3 | 100.9° | 142.9° |
| C7 | C20 | C21 | H4 | 141.9° | 97.3° |
| C20 | C7 | C8 | H13 | 178.9° | 178.4° |
| C8 | C7 | C20 | C19 | 0.5° | 2.0° |
| C7 | C8 | N9 | H13 | 180.0° | 179.9° |
| C7 | C8 | N9 | C10 | 0.9° | 0.3° |
| C20 | C19 | C18 | C17 | 0.2° | 10.4° |
| C20 | C19 | C18 | C10 | 180.0° | 179.3° |
| C20 | C19 | C18 | C13 | 179.9° | 168.6° |
| C20 | C19 | C10 | N9 | 0.5° | 8.3° |
| C20 | C19 | C10 | C11 | 180.0° | 171.9° |
| C19 | C20 | C21 | H3 | 78.7° | 37.4° |
| C19 | C20 | C21 | H4 | 38.6° | 82.3° |
| C8 | N9 | C10 | C19 | 0.1° | 4.8° |
| C8 | N9 | C10 | C11 | 179.4° | 175.4° |
| C16 | C17 | C18 | H2 | 180.0° | 177.3° |
| C16 | C17 | C18 | C19 | 179.7° | 174.9° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 4.2° |
| C17 | C16 | C15 | C14 | 0.3° | 1.3° |
| C17 | C16 | C15 | H1 | 179.7° | 178.5° |
| C17 | C18 | C19 | C13 | 179.8° | 179.0° |
| C17 | C18 | C19 | C10 | 179.8° | 170.3° |
| C18 | C17 | C16 | C15 | 0.1° | 0.6° |
| C17 | C18 | C13 | C14 | 0.3° | 6.0° |
| C17 | C18 | C13 | C12 | 180.0° | 173.0° |
| C18 | C17 | C16 | H17 | 179.9° | 179.4° |
| C18 | C19 | C10 | N9 | 179.5° | 172.3° |
| C18 | C19 | C10 | C11 | 0.0° | 7.5° |
| C19 | C18 | C13 | C14 | 179.6° | 173.1° |
| C19 | C18 | C13 | C12 | 0.1° | 7.9° |
| C19 | C18 | C17 | H2 | 0.3° | 7.8° |
| C10 | C19 | C18 | C13 | 0.1° | 10.7° |
| C19 | C10 | N9 | C11 | 179.6° | 179.8° |
| C19 | C10 | C11 | C12 | 0.2° | 1.2° |
| C19 | C10 | C11 | H14 | 179.8° | 178.9° |
| C16 | C15 | C14 | H1 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.2° | 0.6° |
| C15 | C16 | C17 | H2 | 179.9° | 176.8° |
| C16 | C15 | C14 | H16 | 179.8° | 179.4° |
| C18 | C13 | C14 | C15 | 0.1° | 4.2° |
| C18 | C13 | C14 | C12 | 179.7° | 179.0° |
| C18 | C13 | C12 | C11 | 0.4° | 1.6° |
| C13 | C18 | C17 | H2 | 179.8° | 173.1° |
| C18 | C13 | C12 | H15 | 179.7° | 178.3° |
| C18 | C13 | C14 | H16 | 179.9° | 175.8° |
| N9 | C10 | C11 | C12 | 179.3° | 178.6° |
| C10 | N9 | C8 | H13 | 179.1° | 179.8° |
| N9 | C10 | C11 | H14 | 0.7° | 1.3° |
| C10 | C11 | C12 | C13 | 0.4° | 1.9° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | H15 | 179.6° | 178.1° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.8° | 174.8° |
| C14 | C15 | C16 | H17 | 179.7° | 178.8° |
| C14 | C13 | C12 | C11 | 179.4° | 179.4° |
| C13 | C14 | C15 | H1 | 179.8° | 179.6° |
| C14 | C13 | C12 | H15 | 0.6° | 0.7° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | H14 | 179.6° | 178.0° |
| C12 | C13 | C14 | H16 | 0.2° | 5.2° |
| H1 | C15 | C14 | H16 | 0.2° | 0.4° |
| H1 | C15 | C16 | H17 | 0.3° | 1.4° |
| H2 | C17 | C16 | H17 | 0.1° | 3.2° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | H9 | H10 | 120.0° | 120.1° |
| H14 | C11 | C12 | H15 | 0.4° | 1.9° |
