HXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.31Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | doub | 1.31Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | doub | 1.31Å | 1.34Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | doub | 1.31Å | 1.34Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | doub | 1.31Å | 1.34Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | doub | 1.31Å | 1.34Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.8° | 120.0° |
| O1 | C1 | C2 | 124.1° | 120.0° |
| O2 | C1 | C2 | 113.2° | 120.1° |
| C1 | O2 | HO2 | 122.8° | 120.0° |
| C1 | C2 | C3 | 105.7° | 109.5° |
| C1 | C2 | H21 | 113.6° | 109.5° |
| C1 | C2 | H22 | 113.6° | 109.4° |
| C3 | C2 | H21 | 113.6° | 109.4° |
| C3 | C2 | H22 | 113.7° | 109.5° |
| C2 | C3 | C4 | 113.2° | 109.5° |
| C2 | C3 | H31 | 110.8° | 109.4° |
| C2 | C3 | H32 | 110.9° | 109.5° |
| H21 | C2 | H22 | 96.9° | 109.5° |
| C4 | C3 | H31 | 110.8° | 109.4° |
| C4 | C3 | H32 | 110.9° | 109.4° |
| C3 | C4 | C5 | 127.8° | 120.1° |
| C3 | C4 | H4 | 123.3° | 120.0° |
| H31 | C3 | H32 | 99.4° | 109.6° |
| C5 | C4 | H4 | 108.9° | 119.9° |
| C4 | C5 | C6 | 126.3° | 120.0° |
| C4 | C5 | H5 | 109.8° | 120.1° |
| C6 | C5 | H5 | 123.9° | 119.9° |
| C5 | C6 | C7 | 114.7° | 109.5° |
| C5 | C6 | H61 | 110.3° | 109.4° |
| C5 | C6 | H62 | 110.3° | 109.4° |
| C7 | C6 | H61 | 110.3° | 109.5° |
| C7 | C6 | H62 | 110.3° | 109.5° |
| C6 | C7 | C8 | 125.6° | 120.0° |
| C6 | C7 | H7 | 124.1° | 120.0° |
| H61 | C6 | H62 | 99.9° | 109.5° |
| C8 | C7 | H7 | 110.3° | 120.0° |
| C7 | C8 | C9 | 127.3° | 120.0° |
| C7 | C8 | H8 | 109.2° | 120.0° |
| C9 | C8 | H8 | 123.5° | 120.0° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | H91 | 111.4° | 109.4° |
| C8 | C9 | H92 | 111.3° | 109.4° |
| C10 | C9 | H91 | 111.3° | 109.5° |
| C10 | C9 | H92 | 111.3° | 109.4° |
| C9 | C10 | C11 | 127.8° | 120.0° |
| C9 | C10 | H10 | 123.4° | 119.9° |
| H91 | C9 | H92 | 99.0° | 109.6° |
| C11 | C10 | H10 | 108.8° | 120.1° |
| C10 | C11 | C12 | 128.7° | 120.0° |
| C10 | C11 | H11 | 108.3° | 120.0° |
| C12 | C11 | H11 | 123.0° | 119.9° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | H121 | 111.6° | 109.4° |
| C11 | C12 | H122 | 111.5° | 109.5° |
| C13 | C12 | H121 | 111.5° | 109.5° |
| C13 | C12 | H122 | 111.5° | 109.4° |
| C12 | C13 | C14 | 127.7° | 120.0° |
| C12 | C13 | H13 | 123.3° | 119.9° |
| H121 | C12 | H122 | 98.8° | 109.4° |
| C14 | C13 | H13 | 109.0° | 120.0° |
| C13 | C14 | C15 | 127.5° | 120.0° |
| C13 | C14 | H14 | 109.3° | 120.0° |
| C15 | C14 | H14 | 123.2° | 120.0° |
| C14 | C15 | C16 | 113.5° | 109.4° |
| C14 | C15 | H151 | 110.7° | 109.5° |
| C14 | C15 | H152 | 110.7° | 109.5° |
| C16 | C15 | H151 | 110.7° | 109.5° |
| C16 | C15 | H152 | 110.7° | 109.4° |
| C15 | C16 | C17 | 126.2° | 120.0° |
| C15 | C16 | H16 | 123.9° | 120.0° |
| H151 | C15 | H152 | 99.6° | 109.5° |
| C17 | C16 | H16 | 109.9° | 120.0° |
| C16 | C17 | C18 | 127.9° | 120.0° |
| C16 | C17 | H17 | 108.9° | 119.9° |
| C18 | C17 | H17 | 123.2° | 120.0° |
| C17 | C18 | C19 | 112.1° | 109.5° |
| C17 | C18 | H181 | 111.2° | 109.4° |
| C17 | C18 | H182 | 111.2° | 109.5° |
| C19 | C18 | H181 | 111.2° | 109.5° |
| C19 | C18 | H182 | 111.2° | 109.4° |
| C18 | C19 | C20 | 127.4° | 120.0° |
| C18 | C19 | H19 | 123.6° | 120.0° |
| H181 | C18 | H182 | 99.1° | 109.5° |
| C20 | C19 | H19 | 109.0° | 120.0° |
| C19 | C20 | C21 | 126.4° | 120.0° |
| C19 | C20 | H20 | 109.8° | 119.9° |
| C21 | C20 | H20 | 123.8° | 120.0° |
| C20 | C21 | C22 | 111.7° | 109.5° |
| C20 | C21 | H211 | 111.4° | 109.5° |
| C20 | C21 | H212 | 111.4° | 109.5° |
| C22 | C21 | H211 | 111.4° | 109.4° |
| C22 | C21 | H212 | 111.4° | 109.4° |
| C21 | C22 | H221 | 111.7° | 109.5° |
| C21 | C22 | H222 | 111.4° | 109.5° |
| C21 | C22 | H223 | 111.4° | 109.4° |
| H211 | C21 | H212 | 98.9° | 109.5° |
| H221 | C22 | H222 | 111.4° | 109.5° |
| H221 | C22 | H223 | 111.4° | 109.4° |
| H222 | C22 | H223 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.0° | 179.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 36.3° | 0.0° |
| O1 | C1 | C2 | H21 | 161.6° | 120.0° |
| O1 | C1 | C2 | H22 | 88.9° | 120.1° |
| O2 | C1 | C2 | C3 | 142.7° | 180.0° |
| O2 | C1 | C2 | H21 | 17.4° | 60.0° |
| O2 | C1 | C2 | H22 | 92.0° | 60.0° |
| C2 | C1 | O2 | HO2 | 0.9° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 119.5° | 119.9° |
| C1 | C2 | C3 | C4 | 134.2° | 180.0° |
| C1 | C2 | C3 | H31 | 9.0° | 60.1° |
| C1 | C2 | C3 | H32 | 100.4° | 60.0° |
| C3 | C2 | H21 | H22 | 119.6° | 120.1° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.7° | 120.1° |
| C2 | C3 | C4 | C5 | 119.4° | 127.5° |
| C2 | C3 | C4 | H4 | 60.6° | 52.5° |
| H21 | C2 | C3 | C4 | 100.5° | 60.0° |
| H21 | C2 | C3 | H31 | 134.2° | 179.9° |
| H21 | C2 | C3 | H32 | 24.8° | 59.9° |
| H22 | C2 | C3 | C4 | 9.0° | 60.0° |
| H22 | C2 | C3 | H31 | 116.3° | 59.9° |
| H22 | C2 | C3 | H32 | 134.3° | 180.0° |
| C4 | C3 | H31 | H32 | 116.7° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 7.6° |
| C3 | C4 | C5 | H5 | 179.9° | 172.4° |
| H31 | C3 | C4 | C5 | 115.3° | 112.5° |
| H31 | C3 | C4 | H4 | 64.7° | 67.4° |
| H32 | C3 | C4 | C5 | 5.9° | 7.5° |
| H32 | C3 | C4 | H4 | 174.1° | 172.5° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 178.5° | 127.8° |
| C4 | C5 | C6 | H61 | 53.2° | 7.7° |
| C4 | C5 | C6 | H62 | 56.2° | 112.3° |
| H4 | C4 | C5 | C6 | 180.0° | 172.3° |
| H4 | C4 | C5 | H5 | 0.0° | 7.6° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.1° | 120.0° |
| C5 | C6 | C7 | C8 | 171.0° | 116.2° |
| C5 | C6 | C7 | H7 | 9.1° | 63.8° |
| H5 | C5 | C6 | C7 | 1.4° | 52.2° |
| H5 | C5 | C6 | H61 | 126.7° | 172.2° |
| H5 | C5 | C6 | H62 | 123.9° | 67.8° |
| C7 | C6 | H61 | H62 | 116.2° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.4° | 7.4° |
| C6 | C7 | C8 | H8 | 178.5° | 172.6° |
| H61 | C6 | C7 | C8 | 63.8° | 123.8° |
| H61 | C6 | C7 | H7 | 116.2° | 56.2° |
| H62 | C6 | C7 | C8 | 45.7° | 3.7° |
| H62 | C6 | C7 | H7 | 134.4° | 176.2° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 91.2° | 118.2° |
| C7 | C8 | C9 | H91 | 143.5° | 1.8° |
| C7 | C8 | C9 | H92 | 34.1° | 121.9° |
| H7 | C7 | C8 | C9 | 178.6° | 172.6° |
| H7 | C7 | C8 | H8 | 1.4° | 7.3° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H92 | 117.2° | 120.0° |
| C8 | C9 | C10 | C11 | 151.2° | 127.7° |
| C8 | C9 | C10 | H10 | 28.8° | 52.2° |
| H8 | C8 | C9 | C10 | 88.8° | 61.9° |
| H8 | C8 | C9 | H91 | 36.5° | 178.1° |
| H8 | C8 | C9 | H92 | 145.9° | 58.1° |
| C10 | C9 | H91 | H92 | 117.2° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 7.6° |
| C9 | C10 | C11 | H11 | 180.0° | 172.5° |
| H91 | C9 | C10 | C11 | 83.5° | 112.3° |
| H91 | C9 | C10 | H10 | 96.5° | 67.8° |
| H92 | C9 | C10 | C11 | 25.9° | 7.8° |
| H92 | C9 | C10 | H10 | 154.1° | 172.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 125.4° | 127.5° |
| C10 | C11 | C12 | H121 | 109.3° | 7.4° |
| C10 | C11 | C12 | H122 | 0.2° | 112.6° |
| H10 | C10 | C11 | C12 | 180.0° | 172.5° |
| H10 | C10 | C11 | H11 | 0.0° | 7.4° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.4° | 120.0° |
| C11 | C12 | C13 | C14 | 109.2° | 126.5° |
| C11 | C12 | C13 | H13 | 70.8° | 53.5° |
| H11 | C11 | C12 | C13 | 54.6° | 52.4° |
| H11 | C11 | C12 | H121 | 70.7° | 172.5° |
| H11 | C11 | C12 | H122 | 179.8° | 67.5° |
| C13 | C12 | H121 | H122 | 117.4° | 119.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 4.1° |
| C12 | C13 | C14 | H14 | 179.9° | 175.9° |
| H121 | C12 | C13 | C14 | 125.5° | 113.5° |
| H121 | C12 | C13 | H13 | 54.5° | 66.5° |
| H122 | C12 | C13 | C14 | 16.1° | 6.5° |
| H122 | C12 | C13 | H13 | 163.9° | 173.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 81.3° | 126.5° |
| C13 | C14 | C15 | H151 | 43.9° | 6.5° |
| C13 | C14 | C15 | H152 | 153.4° | 113.5° |
| H13 | C13 | C14 | C15 | 180.0° | 175.9° |
| H13 | C13 | C14 | H14 | 0.0° | 4.2° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 116.6° | 120.1° |
| C14 | C15 | C16 | C17 | 173.2° | 127.5° |
| C14 | C15 | C16 | H16 | 6.8° | 52.5° |
| H14 | C14 | C15 | C16 | 98.6° | 53.6° |
| H14 | C14 | C15 | H151 | 136.1° | 173.5° |
| H14 | C14 | C15 | H152 | 26.6° | 66.4° |
| C16 | C15 | H151 | H152 | 116.5° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 7.6° |
| C15 | C16 | C17 | H17 | 179.4° | 172.5° |
| H151 | C15 | C16 | C17 | 47.9° | 112.5° |
| H151 | C15 | C16 | H16 | 132.1° | 67.5° |
| H152 | C15 | C16 | C17 | 61.5° | 7.5° |
| H152 | C15 | C16 | H16 | 118.4° | 172.5° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 87.1° | 127.8° |
| C16 | C17 | C18 | H181 | 38.2° | 7.7° |
| C16 | C17 | C18 | H182 | 147.6° | 112.3° |
| H16 | C16 | C17 | C18 | 179.5° | 172.4° |
| H16 | C16 | C17 | H17 | 0.5° | 7.6° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H182 | 117.1° | 120.0° |
| C17 | C18 | C19 | C20 | 143.9° | 127.5° |
| C17 | C18 | C19 | H19 | 36.1° | 52.5° |
| H17 | C17 | C18 | C19 | 92.9° | 52.2° |
| H17 | C17 | C18 | H181 | 141.8° | 172.3° |
| H17 | C17 | C18 | H182 | 32.3° | 67.7° |
| C19 | C18 | H181 | H182 | 117.1° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 7.5° |
| C18 | C19 | C20 | H20 | 178.8° | 172.5° |
| H181 | C18 | C19 | C20 | 90.9° | 112.5° |
| H181 | C18 | C19 | H19 | 89.2° | 67.5° |
| H182 | C18 | C19 | C20 | 18.6° | 7.6° |
| H182 | C18 | C19 | H19 | 161.4° | 172.5° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 169.5° | 127.7° |
| C19 | C20 | C21 | H211 | 65.2° | 7.8° |
| C19 | C20 | C21 | H212 | 44.3° | 112.3° |
| H19 | C19 | C20 | C21 | 178.8° | 172.5° |
| H19 | C19 | C20 | H20 | 1.2° | 7.6° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.1° |
| C20 | C21 | H211 | H212 | 117.3° | 120.1° |
| C20 | C21 | C22 | H221 | 180.0° | 180.0° |
| C20 | C21 | C22 | H222 | 54.7° | 59.9° |
| C20 | C21 | C22 | H223 | 54.8° | 60.0° |
| H20 | C20 | C21 | C22 | 10.5° | 52.3° |
| H20 | C20 | C21 | H211 | 114.9° | 172.2° |
| H20 | C20 | C21 | H212 | 135.7° | 67.7° |
| C22 | C21 | H211 | H212 | 117.2° | 119.9° |
| C21 | C22 | H221 | H222 | 125.2° | 120.1° |
| C21 | C22 | H221 | H223 | 125.3° | 120.0° |
| C21 | C22 | H222 | H223 | 117.3° | 119.9° |
| H211 | C21 | C22 | H221 | 54.7° | 60.0° |
| H211 | C21 | C22 | H222 | 179.9° | 60.0° |
| H211 | C21 | C22 | H223 | 70.6° | NaN° |
| H212 | C21 | C22 | H221 | 54.7° | 59.9° |
| H212 | C21 | C22 | H222 | 70.5° | 180.0° |
| H212 | C21 | C22 | H223 | 179.9° | 60.0° |
| H221 | C22 | H222 | H223 | 117.3° | 120.0° |
