5HE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.31Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.31Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.31Å | 1.33Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.33Å | 1.33Å | |
| C14 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | doub | 1.33Å | 1.33Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O3 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | O23 | sing | 1.34Å | 1.25Å | |
| C22 | O24 | doub | 1.21Å | 1.25Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O3 | HA | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.4° | 109.5° |
| C2 | C1 | H1C3 | 109.4° | 109.5° |
| C1 | C2 | H2C1 | 109.4° | 109.5° |
| C1 | C2 | H2C2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H2C1 | 109.5° | 109.4° |
| C3 | C2 | H2C2 | 109.5° | 109.4° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5C1 | 109.5° | 109.5° |
| C4 | C5 | H5C2 | 109.4° | 109.4° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H5C1 | 109.5° | 109.5° |
| C6 | C5 | H5C2 | 109.5° | 109.5° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.1° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | C9 | 109.5° | 109.4° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | 109.4° | 109.5° |
| C7 | C8 | H8C2 | 109.4° | 109.4° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H8C1 | 109.5° | 109.5° |
| C9 | C8 | H8C2 | 109.5° | 109.5° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C13 | 109.4° | 109.5° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C11 | C13 | C14 | 120.0° | 120.0° |
| C13 | C11 | H111 | 109.5° | 109.4° |
| C13 | C11 | H112 | 109.5° | 109.5° |
| C11 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C16 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.0° |
| C16 | C14 | H14 | 120.0° | 120.0° |
| C14 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 109.5° | 109.4° |
| C17 | C18 | O3 | 109.5° | 109.4° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | O3 | 109.5° | 109.5° |
| C18 | C19 | C20 | 111.0° | 109.4° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.0° | 109.5° |
| C18 | C19 | H192 | 108.6° | 109.5° |
| O3 | C18 | H18 | 109.5° | 109.5° |
| C18 | O3 | HA | 109.5° | 114.0° |
| C19 | C20 | C21 | 111.0° | 109.5° |
| C20 | C19 | H191 | 109.0° | 109.5° |
| C20 | C19 | H192 | 108.7° | 109.5° |
| C19 | C20 | H201 | 109.0° | 109.4° |
| C19 | C20 | H202 | 108.6° | 109.5° |
| C20 | C21 | C22 | 109.5° | 109.5° |
| C21 | C20 | H201 | 109.0° | 109.5° |
| C21 | C20 | H202 | 108.6° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C21 | C22 | O23 | 118.5° | 120.0° |
| C21 | C22 | O24 | 118.5° | 120.0° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C22 | C21 | H212 | 109.5° | 109.4° |
| O23 | C22 | O24 | 123.0° | 120.0° |
| C22 | O23 | H23 | 109.5° | 117.0° |
| H1C1 | C1 | H1C2 | 109.4° | 109.4° |
| H1C1 | C1 | H1C3 | 109.4° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.5° | 109.5° |
| H5C1 | C5 | H5C2 | 109.5° | 109.5° |
| H8C1 | C8 | H8C2 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H191 | C19 | H192 | 110.6° | 109.5° |
| H201 | C20 | H202 | 110.7° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2C1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 164.4° | 127.6° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.1° |
| C1 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 15.6° | 52.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 7.0° |
| C3 | C2 | C1 | H1C1 | 87.9° | 60.0° |
| C3 | C2 | C1 | H1C2 | 32.1° | 60.0° |
| C3 | C2 | C1 | H1C3 | 152.2° | 180.0° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 173.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 131.3° | 126.5° |
| C4 | C3 | C2 | H2C1 | 44.4° | 7.6° |
| C4 | C3 | C2 | H2C2 | 75.6° | 112.4° |
| C3 | C4 | C5 | H5C1 | 108.6° | 113.5° |
| C3 | C4 | C5 | H5C2 | 11.3° | 6.5° |
| C4 | C5 | C6 | H5C1 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5C2 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 172.2° | 127.6° |
| C5 | C4 | C3 | H3 | 180.0° | 173.0° |
| C4 | C5 | H5C1 | H5C2 | 119.9° | 120.0° |
| C4 | C5 | C6 | H6 | 7.8° | 52.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 7.0° |
| C6 | C5 | C4 | H4 | 48.7° | 53.5° |
| C6 | C5 | H5C1 | H5C2 | 120.0° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 173.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 159.9° | 126.5° |
| C7 | C6 | C5 | H5C1 | 52.2° | 7.6° |
| C7 | C6 | C5 | H5C2 | 67.8° | 112.4° |
| C6 | C7 | C8 | H8C1 | 80.1° | 113.5° |
| C6 | C7 | C8 | H8C2 | 39.9° | 6.5° |
| C7 | C8 | C9 | H8C1 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8C2 | 120.0° | 119.9° |
| C7 | C8 | C9 | C10 | 144.4° | 127.0° |
| C8 | C7 | C6 | H6 | 180.0° | 173.0° |
| C7 | C8 | H8C1 | H8C2 | 119.9° | 120.0° |
| C7 | C8 | C9 | H9 | 35.6° | 53.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 7.7° |
| C9 | C8 | C7 | H7 | 20.1° | 53.5° |
| C9 | C8 | H8C1 | H8C2 | 120.0° | 120.1° |
| C8 | C9 | C10 | H10 | 180.0° | 172.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 113.4° | 127.0° |
| C10 | C9 | C8 | H8C1 | 24.4° | 7.0° |
| C10 | C9 | C8 | H8C2 | 95.7° | 113.0° |
| C9 | C10 | C11 | H111 | 126.7° | 113.0° |
| C9 | C10 | C11 | H112 | 6.7° | 7.0° |
| C10 | C11 | C13 | H111 | 120.0° | 120.0° |
| C10 | C11 | C13 | H112 | 120.0° | 120.0° |
| C10 | C11 | C13 | C14 | 159.1° | 125.3° |
| C11 | C10 | C9 | H9 | 180.0° | 172.3° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | C13 | H13 | 20.9° | 54.7° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C16 | 0.0° | 6.7° |
| C13 | C11 | C10 | H10 | 66.7° | 53.0° |
| C13 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C13 | C14 | H14 | 180.0° | 173.3° |
| C13 | C14 | C16 | H14 | 180.0° | 180.0° |
| C13 | C14 | C16 | C17 | 38.3° | 175.6° |
| C14 | C13 | C11 | H111 | 39.1° | 5.3° |
| C14 | C13 | C11 | H112 | 80.9° | 114.7° |
| C13 | C14 | C16 | H16 | 141.8° | 4.4° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C14 | C13 | H13 | 180.0° | 173.3° |
| C14 | C16 | C17 | H17 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 5.8° | 120.0° |
| C16 | C17 | C18 | O3 | 125.8° | 120.0° |
| C17 | C16 | C14 | H14 | 141.7° | 4.4° |
| C16 | C17 | C18 | H18 | 114.2° | 0.0° |
| C17 | C18 | C19 | O3 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | O3 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 149.1° | 175.0° |
| C18 | C17 | C16 | H16 | 0.0° | 0.0° |
| C17 | C18 | C19 | H191 | 29.1° | 55.0° |
| C17 | C18 | C19 | H192 | 91.5° | 65.0° |
| C17 | C18 | O3 | HA | 51.8° | 60.0° |
| C19 | C18 | O3 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | H191 | 120.0° | 120.0° |
| C18 | C19 | C20 | H192 | 119.4° | 120.0° |
| C18 | C19 | C20 | C21 | 177.7° | 180.0° |
| C19 | C18 | C17 | H17 | 174.2° | 60.0° |
| C18 | C19 | H191 | H192 | 119.4° | 120.1° |
| C19 | C18 | O3 | HA | 171.8° | 60.0° |
| C18 | C19 | C20 | H201 | 62.3° | 60.0° |
| C18 | C19 | C20 | H202 | 58.4° | 60.0° |
| O3 | C18 | C19 | C20 | 90.9° | 65.0° |
| O3 | C18 | C17 | H17 | 54.2° | 60.0° |
| O3 | C18 | C19 | H191 | 149.1° | 175.0° |
| O3 | C18 | C19 | H192 | 28.5° | 54.9° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 119.4° | 120.0° |
| C19 | C20 | C21 | C22 | 78.5° | 180.0° |
| C20 | C19 | C18 | H18 | 29.1° | 55.0° |
| C20 | C19 | H191 | H192 | 119.4° | 120.0° |
| C19 | C20 | H201 | H202 | 119.4° | 120.0° |
| C19 | C20 | C21 | H211 | 161.4° | 60.0° |
| C19 | C20 | C21 | H212 | 41.5° | 60.0° |
| C20 | C21 | C22 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | H212 | 120.0° | 120.0° |
| C20 | C21 | C22 | O23 | 63.0° | 180.0° |
| C20 | C21 | C22 | O24 | 116.9° | 0.0° |
| C21 | C20 | C19 | H191 | 57.7° | 60.0° |
| C21 | C20 | C19 | H192 | 62.9° | 60.0° |
| C21 | C20 | H201 | H202 | 119.4° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C22 | O23 | O24 | 179.9° | 180.0° |
| C22 | C21 | C20 | H201 | 41.5° | 60.0° |
| C22 | C21 | C20 | H202 | 162.1° | 60.0° |
| C22 | C21 | H211 | H212 | 120.0° | 120.0° |
| C21 | C22 | O23 | H23 | 180.0° | 180.0° |
| O23 | C22 | C21 | H211 | 177.0° | 60.0° |
| O23 | C22 | C21 | H212 | 57.0° | 60.0° |
| O24 | C22 | C21 | H211 | 3.1° | 120.0° |
| O24 | C22 | C21 | H212 | 123.0° | 120.0° |
| O24 | C22 | O23 | H23 | 0.0° | 0.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 119.9° |
| H1C1 | C1 | C2 | H2C1 | 32.1° | 59.9° |
| H1C1 | C1 | C2 | H2C2 | 152.2° | 180.0° |
| H1C2 | C1 | C2 | H2C1 | 152.1° | 179.9° |
| H1C2 | C1 | C2 | H2C2 | 87.9° | 60.0° |
| H1C3 | C1 | C2 | H2C1 | 87.8° | 60.0° |
| H1C3 | C1 | C2 | H2C2 | 32.2° | 60.0° |
| H2C1 | C2 | C3 | H3 | 135.6° | 172.4° |
| H2C2 | C2 | C3 | H3 | 104.4° | 67.6° |
| H3 | C3 | C4 | H4 | 0.1° | 7.1° |
| H4 | C4 | C5 | H5C1 | 71.3° | 66.5° |
| H4 | C4 | C5 | H5C2 | 168.7° | 173.5° |
| H5C1 | C5 | C6 | H6 | 127.8° | 172.4° |
| H5C2 | C5 | C6 | H6 | 112.2° | 67.6° |
| H6 | C6 | C7 | H7 | 0.0° | 7.0° |
| H7 | C7 | C8 | H8C1 | 99.9° | 66.5° |
| H7 | C7 | C8 | H8C2 | 140.1° | 173.5° |
| H8C1 | C8 | C9 | H9 | 155.6° | 173.0° |
| H8C2 | C8 | C9 | H9 | 84.4° | 66.9° |
| H9 | C9 | C10 | H10 | 0.0° | 7.7° |
| H10 | C10 | C11 | H111 | 53.3° | 67.0° |
| H10 | C10 | C11 | H112 | 173.3° | 173.0° |
| H111 | C11 | C13 | H13 | 141.0° | 174.7° |
| H112 | C11 | C13 | H13 | 99.1° | 65.3° |
| H13 | C13 | C14 | H14 | 0.0° | 6.7° |
| H14 | C14 | C16 | H16 | 38.3° | 175.5° |
| H16 | C16 | C17 | H17 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 65.8° | 180.0° |
| H18 | C18 | C19 | H191 | 90.9° | 65.0° |
| H18 | C18 | C19 | H192 | 148.5° | 175.0° |
| H18 | C18 | O3 | HA | 68.2° | 180.0° |
| H191 | C19 | C20 | H201 | 177.7° | 180.0° |
| H191 | C19 | C20 | H202 | 61.6° | 60.0° |
| H192 | C19 | C20 | H201 | 57.1° | 60.0° |
| H192 | C19 | C20 | H202 | 177.7° | 180.0° |
| H201 | C20 | C21 | H211 | 78.6° | 180.0° |
| H201 | C20 | C21 | H212 | 161.5° | 60.0° |
| H202 | C20 | C21 | H211 | 42.1° | 60.0° |
| H202 | C20 | C21 | H212 | 77.9° | NaN° |
