R13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C10 | sing | 1.51Å | 1.57Å | |
| C1 | C20 | sing | 1.53Å | 1.53Å | |
| C1 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.51Å | 1.57Å | |
| C4 | C18 | sing | 1.53Å | 1.53Å | |
| C4 | C19 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.46Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.47Å | 1.56Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.35Å | 1.36Å | |
| C11 | C22 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.41Å | 1.39Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.36Å | 1.39Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.41Å | 1.41Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.36Å | 1.40Å | |
| C15 | C23 | sing | 1.51Å | 1.56Å | |
| C16 | C17 | sing | 1.41Å | 1.47Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O1 | doub | 1.22Å | 1.25Å | |
| C17 | O2 | sing | 1.35Å | 1.25Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 112.2° | 110.6° |
| C2 | C1 | C20 | 107.1° | 109.2° |
| C2 | C1 | C21 | 110.1° | 109.3° |
| C1 | C2 | C3 | 112.7° | 108.3° |
| C1 | C2 | H21 | 111.0° | 109.7° |
| C1 | C2 | H22 | 111.1° | 109.6° |
| C10 | C1 | C20 | 110.0° | 109.2° |
| C10 | C1 | C21 | 110.0° | 109.2° |
| C1 | C10 | C5 | 122.2° | 122.5° |
| C1 | C10 | C9 | 119.0° | 117.6° |
| C20 | C1 | C21 | 107.3° | 109.3° |
| C1 | C20 | H201 | 107.1° | 109.5° |
| C1 | C20 | H202 | 113.0° | 109.4° |
| C1 | C20 | H203 | 113.0° | 109.5° |
| C1 | C21 | H211 | 110.1° | 109.5° |
| C1 | C21 | H212 | 111.9° | 109.5° |
| C1 | C21 | H213 | 112.0° | 109.4° |
| C3 | C2 | H21 | 111.0° | 109.7° |
| C3 | C2 | H22 | 111.0° | 109.7° |
| C2 | C3 | C4 | 112.6° | 108.4° |
| C2 | C3 | H31 | 111.1° | 109.7° |
| C2 | C3 | H32 | 111.1° | 109.6° |
| H21 | C2 | H22 | 99.4° | 109.8° |
| C4 | C3 | H31 | 111.0° | 109.7° |
| C4 | C3 | H32 | 111.0° | 109.7° |
| C3 | C4 | C5 | 111.8° | 110.6° |
| C3 | C4 | C18 | 110.1° | 109.3° |
| C3 | C4 | C19 | 107.6° | 109.2° |
| H31 | C3 | H32 | 99.3° | 109.7° |
| C5 | C4 | C18 | 109.4° | 109.2° |
| C5 | C4 | C19 | 110.7° | 109.3° |
| C4 | C5 | C6 | 119.4° | 117.6° |
| C4 | C5 | C10 | 121.5° | 122.5° |
| C18 | C4 | C19 | 107.0° | 109.2° |
| C4 | C18 | H181 | 110.1° | 109.5° |
| C4 | C18 | H182 | 112.0° | 109.4° |
| C4 | C18 | H183 | 112.0° | 109.5° |
| C4 | C19 | H191 | 107.6° | 109.5° |
| C4 | C19 | H192 | 112.9° | 109.5° |
| C4 | C19 | H193 | 112.9° | 109.5° |
| C6 | C5 | C10 | 119.1° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.8° |
| C5 | C6 | H6 | 120.4° | 119.6° |
| C5 | C10 | C9 | 118.8° | 119.9° |
| C7 | C6 | H6 | 118.8° | 119.6° |
| C6 | C7 | C8 | 119.9° | 119.6° |
| C6 | C7 | H7 | 119.7° | 120.2° |
| C8 | C7 | H7 | 120.4° | 120.2° |
| C7 | C8 | C9 | 120.5° | 119.4° |
| C7 | C8 | C11 | 120.9° | 120.3° |
| C9 | C8 | C11 | 118.6° | 120.3° |
| C8 | C9 | C10 | 120.9° | 120.4° |
| C8 | C9 | H9 | 119.4° | 119.8° |
| C8 | C11 | C12 | 118.0° | 120.0° |
| C8 | C11 | C22 | 120.3° | 120.0° |
| C10 | C9 | H9 | 119.6° | 119.8° |
| C12 | C11 | C22 | 121.7° | 120.0° |
| C11 | C12 | C13 | 123.5° | 120.0° |
| C11 | C12 | H12 | 117.4° | 120.0° |
| C11 | C22 | H221 | 120.2° | 109.4° |
| C11 | C22 | H222 | 108.3° | 109.5° |
| C11 | C22 | H223 | 108.3° | 109.5° |
| C13 | C12 | H12 | 119.2° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 122.2° | 120.1° |
| C13 | C14 | H14 | 118.2° | 119.9° |
| C15 | C14 | H14 | 119.6° | 119.9° |
| C14 | C15 | C16 | 118.2° | 120.1° |
| C14 | C15 | C23 | 121.1° | 120.0° |
| C16 | C15 | C23 | 120.7° | 120.0° |
| C15 | C16 | C17 | 127.4° | 120.0° |
| C15 | C16 | H16 | 113.4° | 120.0° |
| C15 | C23 | H231 | 121.1° | 109.5° |
| C15 | C23 | H232 | 108.0° | 109.5° |
| C15 | C23 | H233 | 108.0° | 109.4° |
| C17 | C16 | H16 | 119.2° | 120.0° |
| C16 | C17 | O1 | 119.3° | 120.0° |
| C16 | C17 | O2 | 119.0° | 120.0° |
| O1 | C17 | O2 | 121.7° | 120.0° |
| C17 | O2 | HO2 | 118.9° | 106.8° |
| H181 | C18 | H182 | 112.0° | 109.5° |
| H181 | C18 | H183 | 111.9° | 109.5° |
| H182 | C18 | H183 | 98.4° | 109.5° |
| H191 | C19 | H192 | 112.8° | 109.5° |
| H191 | C19 | H193 | 112.9° | 109.5° |
| H192 | C19 | H193 | 97.6° | 109.5° |
| H201 | C20 | H202 | 113.1° | 109.5° |
| H201 | C20 | H203 | 113.1° | 109.5° |
| H202 | C20 | H203 | 97.4° | 109.5° |
| H211 | C21 | H212 | 112.0° | 109.5° |
| H211 | C21 | H213 | 112.0° | 109.4° |
| H212 | C21 | H213 | 98.4° | 109.5° |
| H221 | C22 | H222 | 108.4° | 109.5° |
| H221 | C22 | H223 | 108.4° | 109.5° |
| H222 | C22 | H223 | 101.6° | 109.5° |
| H231 | C23 | H232 | 108.1° | 109.5° |
| H231 | C23 | H233 | 108.1° | 109.5° |
| H232 | C23 | H233 | 101.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | C20 | 119.1° | 120.3° |
| C2 | C1 | C10 | C21 | 122.9° | 120.3° |
| C2 | C1 | C20 | C21 | 118.2° | 119.5° |
| C1 | C2 | C3 | H21 | 125.2° | 119.7° |
| C1 | C2 | C3 | H22 | 125.3° | 119.6° |
| C1 | C2 | H21 | H22 | 117.0° | 120.5° |
| C1 | C2 | C3 | C4 | 62.0° | 69.9° |
| C1 | C2 | C3 | H31 | 172.8° | 49.9° |
| C1 | C2 | C3 | H32 | 63.3° | 170.4° |
| C2 | C1 | C10 | C5 | 13.1° | 18.1° |
| C2 | C1 | C10 | C9 | 166.8° | 162.4° |
| C2 | C1 | C20 | H201 | 180.0° | 178.9° |
| C2 | C1 | C20 | H202 | 54.7° | 58.9° |
| C2 | C1 | C20 | H203 | 54.7° | 61.1° |
| C2 | C1 | C21 | H211 | 180.0° | 178.9° |
| C2 | C1 | C21 | H212 | 54.8° | 61.1° |
| C2 | C1 | C21 | H213 | 54.7° | 58.9° |
| C10 | C1 | C20 | C21 | 119.6° | 119.4° |
| C10 | C1 | C2 | C3 | 42.9° | 51.2° |
| C10 | C1 | C2 | H21 | 82.3° | 171.0° |
| C10 | C1 | C2 | H22 | 168.2° | 68.5° |
| C1 | C10 | C5 | C4 | 0.4° | 1.1° |
| C1 | C10 | C5 | C6 | 179.3° | 179.3° |
| C1 | C10 | C5 | C9 | 179.9° | 179.5° |
| C1 | C10 | C9 | C8 | 178.6° | 179.7° |
| C1 | C10 | C9 | H9 | 1.4° | 0.7° |
| C10 | C1 | C20 | H201 | 57.8° | 60.0° |
| C10 | C1 | C20 | H202 | 176.9° | 180.0° |
| C10 | C1 | C20 | H203 | 67.5° | 60.0° |
| C10 | C1 | C21 | H211 | 55.9° | 60.0° |
| C10 | C1 | C21 | H212 | 69.4° | 60.1° |
| C10 | C1 | C21 | H213 | 178.8° | 180.0° |
| C20 | C1 | C2 | C3 | 163.8° | 69.0° |
| C20 | C1 | C2 | H21 | 38.6° | 50.7° |
| C20 | C1 | C2 | H22 | 71.0° | 171.3° |
| C20 | C1 | C10 | C5 | 132.2° | 102.2° |
| C20 | C1 | C10 | C9 | 47.7° | 77.3° |
| C1 | C20 | H201 | H202 | 125.2° | 119.9° |
| C1 | C20 | H201 | H203 | 125.2° | 120.1° |
| C1 | C20 | H202 | H203 | 119.0° | 120.0° |
| C20 | C1 | C21 | H211 | 63.8° | 59.4° |
| C20 | C1 | C21 | H212 | 171.0° | 179.5° |
| C20 | C1 | C21 | H213 | 61.5° | 60.6° |
| C21 | C1 | C2 | C3 | 79.9° | 171.5° |
| C21 | C1 | C2 | H21 | 154.9° | 68.8° |
| C21 | C1 | C2 | H22 | 45.3° | 51.8° |
| C21 | C1 | C10 | C5 | 109.8° | 138.4° |
| C21 | C1 | C10 | C9 | 70.3° | 42.1° |
| C21 | C1 | C20 | H201 | 61.8° | 59.4° |
| C21 | C1 | C20 | H202 | 63.5° | 60.6° |
| C21 | C1 | C20 | H203 | 172.9° | 179.4° |
| C1 | C21 | H211 | H212 | 125.2° | 120.1° |
| C1 | C21 | H211 | H213 | 125.3° | 120.0° |
| C1 | C21 | H212 | H213 | 117.9° | 120.0° |
| C3 | C2 | H21 | H22 | 116.8° | 120.6° |
| C2 | C3 | C4 | H31 | 125.3° | 119.8° |
| C2 | C3 | C4 | H32 | 125.3° | 119.7° |
| C2 | C3 | H31 | H32 | 116.9° | 120.4° |
| C2 | C3 | C4 | C5 | 46.0° | 51.2° |
| C2 | C3 | C4 | C18 | 75.9° | 69.1° |
| C2 | C3 | C4 | C19 | 167.8° | 171.5° |
| H21 | C2 | C3 | C4 | 63.3° | 170.4° |
| H21 | C2 | C3 | H31 | 62.0° | 69.8° |
| H21 | C2 | C3 | H32 | 171.5° | 50.7° |
| H22 | C2 | C3 | C4 | 172.7° | 49.7° |
| H22 | C2 | C3 | H31 | 47.5° | 169.5° |
| H22 | C2 | C3 | H32 | 62.0° | 70.0° |
| C4 | C3 | H31 | H32 | 116.9° | 120.6° |
| C3 | C4 | C5 | C18 | 122.3° | 120.3° |
| C3 | C4 | C5 | C19 | 120.0° | 120.3° |
| C3 | C4 | C18 | C19 | 116.7° | 119.4° |
| C3 | C4 | C5 | C6 | 164.3° | 162.3° |
| C3 | C4 | C5 | C10 | 16.0° | 18.0° |
| C3 | C4 | C18 | H181 | 180.0° | 179.9° |
| C3 | C4 | C18 | H182 | 54.7° | 60.0° |
| C3 | C4 | C18 | H183 | 54.8° | 60.0° |
| C3 | C4 | C19 | H191 | 180.0° | 180.0° |
| C3 | C4 | C19 | H192 | 54.8° | 60.0° |
| C3 | C4 | C19 | H193 | 54.8° | 60.0° |
| H31 | C3 | C4 | C5 | 171.3° | 68.6° |
| H31 | C3 | C4 | C18 | 49.4° | 171.2° |
| H31 | C3 | C4 | C19 | 66.9° | 51.8° |
| H32 | C3 | C4 | C5 | 79.3° | 170.8° |
| H32 | C3 | C4 | C18 | 158.8° | 50.6° |
| H32 | C3 | C4 | C19 | 42.5° | 68.8° |
| C5 | C4 | C18 | C19 | 120.0° | 119.4° |
| C4 | C5 | C6 | C10 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 179.3° | 179.3° |
| C4 | C5 | C6 | H6 | 0.7° | 0.6° |
| C4 | C5 | C10 | C9 | 179.7° | 179.4° |
| C5 | C4 | C18 | H181 | 56.7° | 58.9° |
| C5 | C4 | C18 | H182 | 68.6° | 178.9° |
| C5 | C4 | C18 | H183 | 178.1° | 61.1° |
| C5 | C4 | C19 | H191 | 57.5° | 58.8° |
| C5 | C4 | C19 | H192 | 177.3° | 61.2° |
| C5 | C4 | C19 | H193 | 67.7° | 178.8° |
| C18 | C4 | C5 | C6 | 73.4° | 77.4° |
| C18 | C4 | C5 | C10 | 106.2° | 102.3° |
| C4 | C18 | H181 | H182 | 125.3° | 120.0° |
| C4 | C18 | H181 | H183 | 125.2° | 120.0° |
| C4 | C18 | H182 | H183 | 117.9° | 120.0° |
| C18 | C4 | C19 | H191 | 61.7° | 60.5° |
| C18 | C4 | C19 | H192 | 63.5° | 179.5° |
| C18 | C4 | C19 | H193 | 173.1° | 59.5° |
| C19 | C4 | C5 | C6 | 44.3° | 42.0° |
| C19 | C4 | C5 | C10 | 136.0° | 138.3° |
| C19 | C4 | C18 | H181 | 63.3° | 60.5° |
| C19 | C4 | C18 | H182 | 171.4° | 59.5° |
| C19 | C4 | C18 | H183 | 61.9° | 179.4° |
| C4 | C19 | H191 | H192 | 125.3° | 120.0° |
| C4 | C19 | H191 | H193 | 125.3° | 120.0° |
| C4 | C19 | H192 | H193 | 118.9° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C5 | C6 | C7 | H7 | 179.2° | 180.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.3° |
| C10 | C5 | C6 | C7 | 0.4° | 0.4° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | C8 | 1.3° | 0.2° |
| C5 | C10 | C9 | H9 | 178.7° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.4° |
| C6 | C7 | C8 | C11 | 179.3° | 179.9° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | H7 | 0.8° | 0.0° |
| C7 | C8 | C9 | C11 | 179.2° | 179.7° |
| C7 | C8 | C9 | C10 | 0.9° | 0.5° |
| C7 | C8 | C9 | H9 | 179.1° | 179.9° |
| C7 | C8 | C11 | C12 | 6.1° | 60.1° |
| C7 | C8 | C11 | C22 | 174.9° | 120.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.6° |
| H7 | C7 | C8 | C11 | 0.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.6° |
| C9 | C8 | C11 | C12 | 173.1° | 120.2° |
| C9 | C8 | C11 | C22 | 5.9° | 59.7° |
| C11 | C8 | C9 | C10 | 178.3° | 179.8° |
| C11 | C8 | C9 | H9 | 1.7° | 0.2° |
| C8 | C11 | C12 | C22 | 179.0° | 180.0° |
| C8 | C11 | C12 | C13 | 177.1° | 174.2° |
| C8 | C11 | C12 | H12 | 2.9° | 6.0° |
| C8 | C11 | C22 | H221 | 180.0° | 174.5° |
| C8 | C11 | C22 | H222 | 54.7° | 54.5° |
| C8 | C11 | C22 | H223 | 54.7° | 65.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 176.0° | 174.5° |
| C11 | C12 | C13 | H13 | 4.0° | 5.3° |
| C12 | C11 | C22 | H221 | 1.1° | 5.4° |
| C12 | C11 | C22 | H222 | 126.3° | 125.5° |
| C12 | C11 | C22 | H223 | 124.2° | 114.5° |
| C22 | C11 | C12 | C13 | 1.9° | 5.8° |
| C22 | C11 | C12 | H12 | 178.1° | 174.1° |
| C11 | C22 | H221 | H222 | 125.2° | 120.0° |
| C11 | C22 | H221 | H223 | 125.3° | 120.0° |
| C11 | C22 | H222 | H223 | 114.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 178.5° | 180.0° |
| C12 | C13 | C14 | H14 | 1.5° | 0.1° |
| H12 | C12 | C13 | C14 | 4.0° | 5.6° |
| H12 | C12 | C13 | H13 | 176.0° | 174.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 178.5° | 180.0° |
| C13 | C14 | C15 | C23 | 0.7° | 0.1° |
| H13 | C13 | C14 | C15 | 1.5° | 0.1° |
| H13 | C13 | C14 | H14 | 178.4° | 180.0° |
| C14 | C15 | C16 | C23 | 179.2° | 179.9° |
| C14 | C15 | C16 | C17 | 178.5° | 162.5° |
| C14 | C15 | C16 | H16 | 1.5° | 17.4° |
| C14 | C15 | C23 | H231 | 180.0° | 173.7° |
| C14 | C15 | C23 | H232 | 54.7° | 53.7° |
| C14 | C15 | C23 | H233 | 54.7° | 66.3° |
| H14 | C14 | C15 | C16 | 1.6° | 0.1° |
| H14 | C14 | C15 | C23 | 179.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | O1 | 60.6° | 6.7° |
| C15 | C16 | C17 | O2 | 118.5° | 173.3° |
| C16 | C15 | C23 | H231 | 0.9° | 6.2° |
| C16 | C15 | C23 | H232 | 126.2° | 126.2° |
| C16 | C15 | C23 | H233 | 124.4° | 113.8° |
| C23 | C15 | C16 | C17 | 0.7° | 17.6° |
| C23 | C15 | C16 | H16 | 179.3° | 162.4° |
| C15 | C23 | H231 | H232 | 125.2° | 120.0° |
| C15 | C23 | H231 | H233 | 125.3° | 119.9° |
| C15 | C23 | H232 | H233 | 113.6° | 119.9° |
| C16 | C17 | O1 | O2 | 179.0° | 180.0° |
| C16 | C17 | O2 | HO2 | 179.9° | 180.0° |
| H16 | C16 | C17 | O1 | 119.4° | 173.2° |
| H16 | C16 | C17 | O2 | 61.5° | 6.7° |
| O1 | C17 | O2 | HO2 | 1.0° | 0.1° |
| H181 | C18 | H182 | H183 | 117.8° | 120.0° |
| H191 | C19 | H192 | H193 | 118.7° | 120.0° |
| H201 | C20 | H202 | H203 | 119.1° | 120.0° |
| H211 | C21 | H212 | H213 | 117.9° | 119.9° |
| H221 | C22 | H222 | H223 | 114.1° | 120.0° |
| H231 | C23 | H232 | H233 | 113.7° | 120.0° |
