ANR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.34Å | 1.37Å | |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C15 | H152 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.46Å | 1.40Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | C20 | sing | 1.51Å | 1.56Å | |
| C13 | C12 | doub | 1.36Å | 1.39Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C12 | C11 | sing | 1.41Å | 1.39Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | doub | 1.36Å | 1.37Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | sing | 1.41Å | 1.38Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | C19 | sing | 1.51Å | 1.56Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.41Å | 1.36Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.36Å | 1.41Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | sing | 1.51Å | 1.66Å | |
| C6 | C5 | sing | 1.46Å | 1.39Å | |
| C1 | C17 | sing | 1.53Å | 1.56Å | |
| C1 | C18 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.54Å | 1.57Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.33Å | 1.36Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C16 | sing | 1.51Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | H151 | 134.0° | 120.0° |
| C14 | C15 | H152 | 127.2° | 120.0° |
| C15 | C14 | C13 | 134.0° | 120.0° |
| C15 | C14 | H14 | 111.5° | 120.0° |
| H151 | C15 | H152 | 98.8° | 120.0° |
| C13 | C14 | H14 | 114.5° | 120.0° |
| C14 | C13 | C20 | 123.5° | 120.0° |
| C14 | C13 | C12 | 117.8° | 120.0° |
| C20 | C13 | C12 | 118.7° | 120.0° |
| C13 | C20 | H201 | 107.3° | 109.5° |
| C13 | C20 | H202 | 123.5° | 109.5° |
| C13 | C20 | H203 | 107.2° | 109.5° |
| C13 | C12 | C11 | 131.3° | 120.0° |
| C13 | C12 | H12 | 114.4° | 120.0° |
| H201 | C20 | H202 | 107.2° | 109.5° |
| H201 | C20 | H203 | 102.5° | 109.4° |
| H202 | C20 | H203 | 107.2° | 109.4° |
| C11 | C12 | H12 | 114.3° | 120.0° |
| C12 | C11 | C10 | 122.5° | 119.9° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C10 | C11 | H11 | 118.1° | 120.0° |
| C11 | C10 | C9 | 136.6° | 119.9° |
| C11 | C10 | H10 | 111.4° | 120.0° |
| C9 | C10 | H10 | 111.9° | 120.0° |
| C10 | C9 | C19 | 121.5° | 120.0° |
| C10 | C9 | C8 | 116.8° | 119.9° |
| C19 | C9 | C8 | 121.8° | 120.0° |
| C9 | C19 | H191 | 107.9° | 109.5° |
| C9 | C19 | H192 | 121.5° | 109.4° |
| C9 | C19 | H193 | 107.9° | 109.4° |
| C9 | C8 | C7 | 128.2° | 119.9° |
| C9 | C8 | H8 | 116.7° | 120.0° |
| H191 | C19 | H192 | 107.9° | 109.5° |
| H191 | C19 | H193 | 102.0° | 109.5° |
| H192 | C19 | H193 | 107.9° | 109.5° |
| C7 | C8 | H8 | 115.1° | 120.0° |
| C8 | C7 | C6 | 144.0° | 120.0° |
| C8 | C7 | H7 | 104.7° | 120.0° |
| C6 | C7 | H7 | 111.3° | 120.0° |
| C7 | C6 | C1 | 130.5° | 121.1° |
| C7 | C6 | C5 | 112.1° | 121.1° |
| C1 | C6 | C5 | 117.5° | 117.8° |
| C6 | C1 | C17 | 112.0° | 109.9° |
| C6 | C1 | C18 | 115.0° | 109.9° |
| C6 | C1 | C2 | 119.4° | 107.3° |
| C6 | C5 | C4 | 121.4° | 120.5° |
| C6 | C5 | C16 | 127.7° | 119.7° |
| C17 | C1 | C18 | 113.1° | 109.9° |
| C17 | C1 | C2 | 100.0° | 109.9° |
| C1 | C17 | H171 | 111.3° | 109.5° |
| C1 | C17 | H172 | 112.0° | 109.5° |
| C1 | C17 | H173 | 111.3° | 109.5° |
| C18 | C1 | C2 | 95.6° | 110.0° |
| C1 | C18 | H181 | 110.2° | 109.4° |
| C1 | C18 | H182 | 114.9° | 109.5° |
| C1 | C18 | H183 | 110.2° | 109.5° |
| C1 | C2 | C3 | 117.2° | 109.0° |
| C1 | C2 | H21 | 109.4° | 109.5° |
| C1 | C2 | H22 | 109.4° | 109.5° |
| H171 | C17 | H172 | 111.2° | 109.5° |
| H171 | C17 | H173 | 99.1° | 109.5° |
| H172 | C17 | H173 | 111.3° | 109.4° |
| H181 | C18 | H182 | 110.2° | 109.5° |
| H181 | C18 | H183 | 100.0° | 109.5° |
| H182 | C18 | H183 | 110.2° | 109.5° |
| C3 | C2 | H21 | 109.4° | 109.5° |
| C3 | C2 | H22 | 109.4° | 109.6° |
| C2 | C3 | C4 | 114.3° | 111.2° |
| C2 | C3 | H31 | 110.5° | 109.2° |
| C2 | C3 | H32 | 110.4° | 109.1° |
| H21 | C2 | H22 | 100.7° | 109.6° |
| C4 | C3 | H31 | 110.4° | 109.1° |
| C4 | C3 | H32 | 110.5° | 109.2° |
| C3 | C4 | C5 | 130.3° | 123.2° |
| C3 | C4 | H4 | 122.1° | 118.4° |
| H31 | C3 | H32 | 99.8° | 109.1° |
| C5 | C4 | H4 | 107.6° | 118.4° |
| C4 | C5 | C16 | 111.0° | 119.7° |
| C5 | C16 | H161 | 105.8° | 109.5° |
| C5 | C16 | H162 | 127.6° | 109.5° |
| C5 | C16 | H163 | 105.8° | 109.5° |
| H161 | C16 | H162 | 105.8° | 109.5° |
| H161 | C16 | H163 | 103.5° | 109.4° |
| H162 | C16 | H163 | 105.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | H151 | H152 | 180.0° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C20 | 19.2° | 0.0° |
| C15 | C14 | C13 | C12 | 160.6° | 180.0° |
| H151 | C15 | C14 | C13 | 180.0° | 180.0° |
| H151 | C15 | C14 | H14 | 0.1° | 0.1° |
| H152 | C15 | C14 | C13 | 0.0° | 0.2° |
| H152 | C15 | C14 | H14 | 180.0° | 179.7° |
| C14 | C13 | C20 | C12 | 179.8° | 180.0° |
| C14 | C13 | C20 | H201 | 54.8° | 90.0° |
| C14 | C13 | C20 | H202 | 180.0° | 150.0° |
| C14 | C13 | C20 | H203 | 54.8° | 30.0° |
| C14 | C13 | C12 | C11 | 179.2° | 180.0° |
| C14 | C13 | C12 | H12 | 0.8° | 0.0° |
| H14 | C14 | C13 | C20 | 160.8° | 180.0° |
| H14 | C14 | C13 | C12 | 19.4° | 0.0° |
| C13 | C20 | H201 | H202 | 134.5° | 120.1° |
| C13 | C20 | H201 | H203 | 112.8° | 120.0° |
| C13 | C20 | H202 | H203 | 125.3° | 120.0° |
| C20 | C13 | C12 | C11 | 0.6° | 0.0° |
| C20 | C13 | C12 | H12 | 179.4° | 180.0° |
| C12 | C13 | C20 | H201 | 125.0° | 90.0° |
| C12 | C13 | C20 | H202 | 0.2° | 30.0° |
| C12 | C13 | C20 | H203 | 125.5° | 150.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 120.8° | 180.0° |
| C13 | C12 | C11 | H11 | 59.3° | 0.0° |
| H201 | C20 | H202 | H203 | 109.5° | 119.9° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.3° | 180.0° |
| C12 | C11 | C10 | H10 | 0.7° | 0.0° |
| H12 | C12 | C11 | C10 | 59.2° | 0.0° |
| H12 | C12 | C11 | H11 | 120.8° | NaN° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C19 | 84.5° | 0.0° |
| C11 | C10 | C9 | C8 | 96.6° | NaN° |
| H11 | C11 | C10 | C9 | 0.7° | 0.0° |
| H11 | C11 | C10 | H10 | 179.3° | 180.0° |
| C10 | C9 | C19 | C8 | 178.9° | 180.0° |
| C10 | C9 | C19 | H191 | 54.7° | 90.0° |
| C10 | C9 | C19 | H192 | 180.0° | 150.0° |
| C10 | C9 | C19 | H193 | 54.7° | 30.0° |
| C10 | C9 | C8 | C7 | 177.7° | 180.0° |
| C10 | C9 | C8 | H8 | 2.3° | 0.0° |
| H10 | C10 | C9 | C19 | 95.5° | 180.0° |
| H10 | C10 | C9 | C8 | 83.4° | 0.0° |
| C9 | C19 | H191 | H192 | 133.0° | 120.0° |
| C9 | C19 | H191 | H193 | 113.5° | 120.0° |
| C9 | C19 | H192 | H193 | 125.3° | 119.9° |
| C19 | C9 | C8 | C7 | 1.2° | 0.0° |
| C19 | C9 | C8 | H8 | 178.8° | 180.0° |
| C8 | C9 | C19 | H191 | 124.1° | 90.0° |
| C8 | C9 | C19 | H192 | 1.1° | 30.0° |
| C8 | C9 | C19 | H193 | 126.4° | 150.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 168.8° | 173.9° |
| C9 | C8 | C7 | H7 | 11.2° | 6.1° |
| H191 | C19 | H192 | H193 | 109.5° | 120.1° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 4.2° | 23.2° |
| C8 | C7 | C6 | C5 | 176.9° | 156.6° |
| H8 | C8 | C7 | C6 | 11.2° | 6.0° |
| H8 | C8 | C7 | H7 | 168.8° | 173.9° |
| C7 | C6 | C1 | C5 | 178.8° | 179.8° |
| C7 | C6 | C1 | C17 | 62.7° | 102.5° |
| C7 | C6 | C1 | C18 | 68.3° | 18.5° |
| C7 | C6 | C1 | C2 | 179.0° | 138.0° |
| C7 | C6 | C5 | C4 | 179.0° | 168.2° |
| C7 | C6 | C5 | C16 | 0.7° | 11.5° |
| H7 | C7 | C6 | C1 | 175.8° | 156.9° |
| H7 | C7 | C6 | C5 | 3.1° | 23.4° |
| C6 | C1 | C17 | C18 | 131.9° | 121.0° |
| C6 | C1 | C17 | C2 | 127.5° | 117.9° |
| C6 | C1 | C18 | C2 | 126.1° | 117.9° |
| C6 | C1 | C17 | H171 | 54.8° | 60.0° |
| C6 | C1 | C17 | H172 | 180.0° | 180.0° |
| C6 | C1 | C17 | H173 | 54.8° | 60.0° |
| C6 | C1 | C18 | H181 | 54.7° | 92.8° |
| C6 | C1 | C18 | H182 | 180.0° | 147.2° |
| C6 | C1 | C18 | H183 | 54.7° | 27.2° |
| C6 | C1 | C2 | C3 | 0.4° | 61.9° |
| C6 | C1 | C2 | H21 | 125.6° | 57.9° |
| C6 | C1 | C2 | H22 | 124.9° | 178.1° |
| C1 | C6 | C5 | C4 | 0.0° | 12.0° |
| C1 | C6 | C5 | C16 | 179.7° | 168.3° |
| C5 | C6 | C1 | C17 | 116.1° | 77.2° |
| C5 | C6 | C1 | C18 | 113.0° | 161.8° |
| C5 | C6 | C1 | C2 | 0.2° | 42.2° |
| C6 | C5 | C4 | C3 | 0.1° | 1.1° |
| C6 | C5 | C4 | C16 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.9° | 179.2° |
| C6 | C5 | C16 | H161 | 54.7° | 90.0° |
| C6 | C5 | C16 | H162 | 180.0° | 150.0° |
| C6 | C5 | C16 | H163 | 54.8° | 30.0° |
| C17 | C1 | C18 | C2 | 103.4° | 121.1° |
| C1 | C17 | H171 | H172 | 125.7° | 120.0° |
| C1 | C17 | H171 | H173 | 117.2° | 120.0° |
| C1 | C17 | H172 | H173 | 125.3° | 120.0° |
| C17 | C1 | C18 | H181 | 75.7° | 28.2° |
| C17 | C1 | C18 | H182 | 49.5° | 91.8° |
| C17 | C1 | C18 | H183 | 174.8° | 148.2° |
| C17 | C1 | C2 | C3 | 122.1° | 57.5° |
| C17 | C1 | C2 | H21 | 3.2° | 177.3° |
| C17 | C1 | C2 | H22 | 112.7° | 62.4° |
| C18 | C1 | C17 | H171 | 173.3° | 178.9° |
| C18 | C1 | C17 | H172 | 48.1° | 58.9° |
| C18 | C1 | C17 | H173 | 77.2° | 61.0° |
| C1 | C18 | H181 | H182 | 127.9° | 120.0° |
| C1 | C18 | H181 | H183 | 116.0° | 120.0° |
| C1 | C18 | H182 | H183 | 125.3° | 120.0° |
| C18 | C1 | C2 | C3 | 123.2° | 178.6° |
| C18 | C1 | C2 | H21 | 111.6° | 61.6° |
| C18 | C1 | C2 | H22 | 2.0° | 58.6° |
| C2 | C1 | C17 | H171 | 72.7° | 57.8° |
| C2 | C1 | C17 | H172 | 52.5° | 62.2° |
| C2 | C1 | C17 | H173 | 177.7° | 177.9° |
| C2 | C1 | C18 | H181 | 179.1° | 149.3° |
| C2 | C1 | C18 | H182 | 53.9° | 29.3° |
| C2 | C1 | C18 | H183 | 71.4° | 90.8° |
| C1 | C2 | C3 | H21 | 125.3° | 119.8° |
| C1 | C2 | C3 | H22 | 125.3° | 119.9° |
| C1 | C2 | H21 | H22 | 115.2° | 120.2° |
| C1 | C2 | C3 | C4 | 0.3° | 52.7° |
| C1 | C2 | C3 | H31 | 125.0° | 173.1° |
| C1 | C2 | C3 | H32 | 125.6° | 67.7° |
| H171 | C17 | H172 | H173 | 109.5° | 120.0° |
| H181 | C18 | H182 | H183 | 109.4° | 120.0° |
| C3 | C2 | H21 | H22 | 115.2° | 120.3° |
| C2 | C3 | C4 | H31 | 125.3° | 120.4° |
| C2 | C3 | C4 | H32 | 125.3° | 120.4° |
| C2 | C3 | H31 | H32 | 116.3° | 119.1° |
| C2 | C3 | C4 | C5 | 0.0° | 22.3° |
| C2 | C3 | C4 | H4 | 180.0° | 158.0° |
| H21 | C2 | C3 | C4 | 125.5° | 67.1° |
| H21 | C2 | C3 | H31 | 0.3° | 53.3° |
| H21 | C2 | C3 | H32 | 109.2° | 172.4° |
| H22 | C2 | C3 | C4 | 125.0° | 172.6° |
| H22 | C2 | C3 | H31 | 109.8° | 67.0° |
| H22 | C2 | C3 | H32 | 0.3° | 52.1° |
| C4 | C3 | H31 | H32 | 116.3° | 119.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C16 | 179.8° | 179.3° |
| H31 | C3 | C4 | C5 | 125.3° | 142.7° |
| H31 | C3 | C4 | H4 | 54.7° | 37.6° |
| H32 | C3 | C4 | C5 | 125.3° | 98.2° |
| H32 | C3 | C4 | H4 | 54.7° | 81.5° |
| C4 | C5 | C16 | H161 | 125.6° | 89.7° |
| C4 | C5 | C16 | H162 | 0.3° | 30.3° |
| C4 | C5 | C16 | H163 | 124.9° | 150.3° |
| H4 | C4 | C5 | C16 | 0.2° | 0.4° |
| C5 | C16 | H161 | H162 | 137.8° | 120.0° |
| C5 | C16 | H161 | H163 | 111.1° | 120.0° |
| C5 | C16 | H162 | H163 | 125.3° | 120.0° |
| H161 | C16 | H162 | H163 | 109.5° | 120.0° |
