REA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C6 | sing | 1.50Å | 1.56Å | |
| C1 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | C17 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.50Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.32Å | 1.37Å | |
| C5 | C18 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.42Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.45Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.36Å | 1.35Å | |
| C9 | C19 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.40Å | 1.45Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.37Å | 1.34Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.40Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | |
| C13 | C20 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | sing | 1.41Å | 1.47Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | O1 | doub | 1.22Å | 1.25Å | |
| C15 | O2 | sing | 1.35Å | 1.25Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.7° | 110.1° |
| C2 | C1 | C16 | 108.1° | 109.4° |
| C2 | C1 | C17 | 110.0° | 109.4° |
| C1 | C2 | C3 | 115.3° | 108.6° |
| C1 | C2 | H21 | 108.0° | 109.6° |
| C1 | C2 | H22 | 108.0° | 109.6° |
| C6 | C1 | C16 | 110.0° | 109.4° |
| C6 | C1 | C17 | 109.4° | 109.3° |
| C1 | C6 | C5 | 122.3° | 123.7° |
| C1 | C6 | C7 | 112.7° | 118.1° |
| C16 | C1 | C17 | 109.5° | 109.3° |
| C1 | C16 | H161 | 109.5° | 109.4° |
| C1 | C16 | H162 | 109.5° | 109.5° |
| C1 | C16 | H163 | 109.4° | 109.4° |
| C1 | C17 | H171 | 109.5° | 109.5° |
| C1 | C17 | H172 | 109.4° | 109.5° |
| C1 | C17 | H173 | 109.5° | 109.4° |
| C3 | C2 | H21 | 108.0° | 109.7° |
| C3 | C2 | H22 | 108.0° | 109.7° |
| C2 | C3 | C4 | 112.7° | 108.5° |
| C2 | C3 | H31 | 108.7° | 109.6° |
| C2 | C3 | H32 | 108.7° | 109.7° |
| H21 | C2 | H22 | 109.5° | 109.7° |
| C4 | C3 | H31 | 108.7° | 109.6° |
| C4 | C3 | H32 | 108.7° | 109.6° |
| C3 | C4 | C5 | 113.2° | 110.1° |
| C3 | C4 | H41 | 108.6° | 109.4° |
| C3 | C4 | H42 | 108.5° | 109.3° |
| H31 | C3 | H32 | 109.5° | 109.8° |
| C5 | C4 | H41 | 108.5° | 109.3° |
| C5 | C4 | H42 | 108.5° | 109.3° |
| C4 | C5 | C6 | 122.7° | 123.7° |
| C4 | C5 | C18 | 110.1° | 118.1° |
| H41 | C4 | H42 | 109.4° | 109.3° |
| C6 | C5 | C18 | 126.8° | 118.2° |
| C5 | C6 | C7 | 124.6° | 118.2° |
| C5 | C18 | H181 | 109.5° | 109.5° |
| C5 | C18 | H182 | 109.5° | 109.4° |
| C5 | C18 | H183 | 109.5° | 109.5° |
| C6 | C7 | C8 | 128.5° | 120.0° |
| C6 | C7 | H7 | 115.8° | 120.0° |
| C8 | C7 | H7 | 115.7° | 120.0° |
| C7 | C8 | C9 | 126.4° | 120.0° |
| C7 | C8 | H8 | 116.8° | 120.0° |
| C9 | C8 | H8 | 116.8° | 120.0° |
| C8 | C9 | C10 | 118.0° | 120.0° |
| C8 | C9 | C19 | 120.3° | 120.0° |
| C10 | C9 | C19 | 121.7° | 120.0° |
| C9 | C10 | C11 | 123.9° | 120.0° |
| C9 | C10 | H10 | 118.0° | 120.0° |
| C9 | C19 | H191 | 109.5° | 109.5° |
| C9 | C19 | H192 | 109.5° | 109.5° |
| C9 | C19 | H193 | 109.4° | 109.5° |
| C11 | C10 | H10 | 118.1° | 120.0° |
| C10 | C11 | C12 | 118.6° | 120.0° |
| C10 | C11 | H11 | 120.7° | 120.0° |
| C12 | C11 | H11 | 120.7° | 120.0° |
| C11 | C12 | C13 | 122.8° | 120.0° |
| C11 | C12 | H12 | 118.6° | 120.0° |
| C13 | C12 | H12 | 118.6° | 120.0° |
| C12 | C13 | C14 | 118.8° | 120.0° |
| C12 | C13 | C20 | 118.7° | 120.0° |
| C14 | C13 | C20 | 122.5° | 120.0° |
| C13 | C14 | C15 | 127.7° | 120.0° |
| C13 | C14 | H14 | 116.2° | 120.0° |
| C13 | C20 | H201 | 109.5° | 109.5° |
| C13 | C20 | H202 | 109.5° | 109.5° |
| C13 | C20 | H203 | 109.4° | 109.5° |
| C15 | C14 | H14 | 116.1° | 120.0° |
| C14 | C15 | O1 | 119.3° | 120.0° |
| C14 | C15 | O2 | 119.1° | 120.0° |
| O1 | C15 | O2 | 121.5° | 120.0° |
| C15 | O2 | HO2 | 109.5° | 114.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 118.8° | 120.2° |
| C2 | C1 | C6 | C17 | 120.8° | 120.2° |
| C2 | C1 | C16 | C17 | 119.9° | 119.7° |
| C1 | C2 | C3 | H21 | 120.8° | 119.7° |
| C1 | C2 | C3 | H22 | 120.8° | 119.7° |
| C1 | C2 | H21 | H22 | 117.4° | 120.4° |
| C1 | C2 | C3 | C4 | 57.6° | 68.2° |
| C1 | C2 | C3 | H31 | 178.1° | 51.5° |
| C1 | C2 | C3 | H32 | 62.8° | 172.1° |
| C2 | C1 | C6 | C5 | 18.7° | 17.2° |
| C2 | C1 | C6 | C7 | 168.1° | 162.8° |
| C2 | C1 | C16 | H161 | 180.0° | 60.0° |
| C2 | C1 | C16 | H162 | 60.0° | 180.0° |
| C2 | C1 | C16 | H163 | 60.0° | 60.0° |
| C2 | C1 | C17 | H171 | 180.0° | 55.0° |
| C2 | C1 | C17 | H172 | 60.0° | 175.0° |
| C2 | C1 | C17 | H173 | 60.0° | 65.0° |
| C6 | C1 | C16 | C17 | 120.3° | 119.6° |
| C6 | C1 | C2 | C3 | 42.8° | 49.9° |
| C6 | C1 | C2 | H21 | 78.1° | 169.6° |
| C6 | C1 | C2 | H22 | 163.6° | 69.9° |
| C1 | C6 | C5 | C4 | 8.6° | 0.4° |
| C1 | C6 | C5 | C7 | 172.5° | 179.9° |
| C1 | C6 | C5 | C18 | 178.7° | 179.5° |
| C1 | C6 | C7 | C8 | 154.3° | 121.4° |
| C1 | C6 | C7 | H7 | 25.7° | 58.6° |
| C6 | C1 | C16 | H161 | 60.2° | 60.7° |
| C6 | C1 | C16 | H162 | 179.8° | 59.3° |
| C6 | C1 | C16 | H163 | 59.8° | 179.4° |
| C6 | C1 | C17 | H171 | 59.4° | 175.6° |
| C6 | C1 | C17 | H172 | 60.6° | 64.4° |
| C6 | C1 | C17 | H173 | 179.4° | 55.6° |
| C16 | C1 | C2 | C3 | 162.7° | 70.3° |
| C16 | C1 | C2 | H21 | 41.9° | 49.4° |
| C16 | C1 | C2 | H22 | 76.4° | 169.9° |
| C16 | C1 | C6 | C5 | 137.5° | 103.0° |
| C16 | C1 | C6 | C7 | 49.3° | 77.0° |
| C1 | C16 | H161 | H162 | 120.0° | 120.0° |
| C1 | C16 | H161 | H163 | 120.0° | 119.9° |
| C1 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C1 | C17 | H171 | 61.3° | 64.7° |
| C16 | C1 | C17 | H172 | 178.7° | 55.3° |
| C16 | C1 | C17 | H173 | 58.7° | 175.3° |
| C17 | C1 | C2 | C3 | 77.7° | 170.0° |
| C17 | C1 | C2 | H21 | 161.5° | 70.2° |
| C17 | C1 | C2 | H22 | 43.1° | 50.3° |
| C17 | C1 | C6 | C5 | 102.2° | 137.4° |
| C17 | C1 | C6 | C7 | 71.1° | 42.6° |
| C17 | C1 | C16 | H161 | 60.1° | 179.7° |
| C17 | C1 | C16 | H162 | 59.9° | 60.3° |
| C17 | C1 | C16 | H163 | 179.9° | 59.7° |
| C1 | C17 | H171 | H172 | 120.0° | 120.0° |
| C1 | C17 | H171 | H173 | 120.0° | 120.0° |
| C1 | C17 | H172 | H173 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 117.4° | 120.5° |
| C2 | C3 | C4 | H31 | 120.5° | 119.7° |
| C2 | C3 | C4 | H32 | 120.5° | 119.8° |
| C2 | C3 | H31 | H32 | 118.5° | 120.5° |
| C2 | C3 | C4 | C5 | 43.5° | 49.8° |
| C2 | C3 | C4 | H41 | 77.1° | 170.0° |
| C2 | C3 | C4 | H42 | 164.0° | 70.3° |
| H21 | C2 | C3 | C4 | 63.2° | 172.0° |
| H21 | C2 | C3 | H31 | 57.3° | 68.3° |
| H21 | C2 | C3 | H32 | 176.3° | 52.3° |
| H22 | C2 | C3 | C4 | 178.5° | 51.5° |
| H22 | C2 | C3 | H31 | 61.0° | 171.2° |
| H22 | C2 | C3 | H32 | 58.0° | 68.2° |
| C4 | C3 | H31 | H32 | 118.5° | 120.5° |
| C3 | C4 | C5 | H41 | 120.6° | 120.2° |
| C3 | C4 | C5 | H42 | 120.6° | 120.1° |
| C3 | C4 | H41 | H42 | 118.3° | 119.7° |
| C3 | C4 | C5 | C6 | 20.4° | 17.2° |
| C3 | C4 | C5 | C18 | 165.7° | 162.8° |
| H31 | C3 | C4 | C5 | 164.0° | 69.9° |
| H31 | C3 | C4 | H41 | 43.4° | 50.3° |
| H31 | C3 | C4 | H42 | 75.5° | 170.0° |
| H32 | C3 | C4 | C5 | 77.0° | 169.6° |
| H32 | C3 | C4 | H41 | 162.4° | 70.2° |
| H32 | C3 | C4 | H42 | 43.5° | 49.5° |
| C5 | C4 | H41 | H42 | 118.3° | 119.6° |
| C4 | C5 | C6 | C18 | 172.7° | 180.0° |
| C4 | C5 | C6 | C7 | 179.0° | 179.6° |
| C4 | C5 | C18 | H181 | 180.0° | 3.4° |
| C4 | C5 | C18 | H182 | 60.0° | 123.5° |
| C4 | C5 | C18 | H183 | 60.0° | 116.6° |
| H41 | C4 | C5 | C6 | 100.1° | 137.4° |
| H41 | C4 | C5 | C18 | 73.7° | 42.6° |
| H42 | C4 | C5 | C6 | 141.0° | 103.0° |
| H42 | C4 | C5 | C18 | 45.2° | 77.1° |
| C5 | C6 | C7 | C8 | 32.6° | 58.7° |
| C5 | C6 | C7 | H7 | 147.4° | 121.3° |
| C6 | C5 | C18 | H181 | 6.5° | 176.6° |
| C6 | C5 | C18 | H182 | 113.5° | 56.6° |
| C6 | C5 | C18 | H183 | 126.5° | 63.4° |
| C18 | C5 | C6 | C7 | 6.2° | 0.4° |
| C5 | C18 | H181 | H182 | 120.0° | 120.0° |
| C5 | C18 | H181 | H183 | 120.0° | 120.0° |
| C5 | C18 | H182 | H183 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.3° | 176.4° |
| C6 | C7 | C8 | H8 | 0.7° | 3.6° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 178.4° | 180.0° |
| C7 | C8 | C9 | C19 | 0.6° | 0.0° |
| H7 | C7 | C8 | C9 | 0.7° | 3.6° |
| H7 | C7 | C8 | H8 | 179.3° | 176.4° |
| C8 | C9 | C10 | C19 | 177.8° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 0.8° | 0.0° |
| C8 | C9 | C19 | H191 | 180.0° | 90.0° |
| C8 | C9 | C19 | H192 | 60.0° | 150.0° |
| C8 | C9 | C19 | H193 | 60.0° | 30.0° |
| H8 | C8 | C9 | C10 | 1.6° | 0.0° |
| H8 | C8 | C9 | C19 | 179.4° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 1.3° | 0.0° |
| C10 | C9 | C19 | H191 | 2.2° | 90.0° |
| C10 | C9 | C19 | H192 | 117.8° | 30.0° |
| C10 | C9 | C19 | H193 | 122.2° | 150.0° |
| C19 | C9 | C10 | C11 | 3.0° | 0.0° |
| C19 | C9 | C10 | H10 | 177.0° | 180.0° |
| C9 | C19 | H191 | H192 | 120.0° | 120.0° |
| C9 | C19 | H191 | H193 | 120.0° | 120.0° |
| C9 | C19 | H192 | H193 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C10 | C11 | C12 | H12 | 1.1° | 0.0° |
| H10 | C10 | C11 | C12 | 1.3° | 0.0° |
| H10 | C10 | C11 | H11 | 178.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C13 | C20 | 0.8° | 0.0° |
| H11 | C11 | C12 | C13 | 1.0° | 0.0° |
| H11 | C11 | C12 | H12 | 179.0° | 180.0° |
| C12 | C13 | C14 | C20 | 179.5° | 179.9° |
| C12 | C13 | C14 | C15 | 179.6° | 172.8° |
| C12 | C13 | C14 | H14 | 0.4° | 7.2° |
| C12 | C13 | C20 | H201 | 180.0° | 95.1° |
| C12 | C13 | C20 | H202 | 60.0° | 144.9° |
| C12 | C13 | C20 | H203 | 60.0° | 24.9° |
| H12 | C12 | C13 | C14 | 0.3° | 0.1° |
| H12 | C12 | C13 | C20 | 179.2° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | O1 | 51.0° | 6.1° |
| C13 | C14 | C15 | O2 | 129.0° | 173.9° |
| C14 | C13 | C20 | H201 | 0.5° | 85.0° |
| C14 | C13 | C20 | H202 | 120.5° | 35.0° |
| C14 | C13 | C20 | H203 | 119.5° | 155.0° |
| C20 | C13 | C14 | C15 | 0.1° | 7.3° |
| C20 | C13 | C14 | H14 | 179.8° | 172.8° |
| C13 | C20 | H201 | H202 | 120.0° | 120.0° |
| C13 | C20 | H201 | H203 | 120.0° | 120.0° |
| C13 | C20 | H202 | H203 | 120.0° | 120.0° |
| C14 | C15 | O1 | O2 | 180.0° | 179.9° |
| C14 | C15 | O2 | HO2 | 180.0° | 180.0° |
| H14 | C14 | C15 | O1 | 129.0° | 173.9° |
| H14 | C14 | C15 | O2 | 51.0° | 6.2° |
| O1 | C15 | O2 | HO2 | 0.0° | 0.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
