A80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| 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 | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.58Å | |
| C4 | C22 | sing | 1.53Å | 1.54Å | |
| C4 | C23 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.50Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N11 | sing | 1.40Å | 1.44Å | |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| N11 | C12 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C12 | O24 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.44Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | O25 | sing | 1.35Å | 1.26Å | |
| C19 | O26 | doub | 1.21Å | 1.24Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 111.7° | 110.6° |
| C2 | C1 | C20 | 107.8° | 109.2° |
| C2 | C1 | C21 | 109.9° | 109.2° |
| C1 | C2 | C3 | 111.7° | 108.4° |
| C1 | C2 | H2 | 108.7° | 109.7° |
| C1 | C2 | H21 | 108.7° | 109.7° |
| C10 | C1 | C20 | 110.8° | 109.3° |
| C10 | C1 | C21 | 109.4° | 109.3° |
| C1 | C10 | C5 | 121.3° | 122.6° |
| C1 | C10 | C9 | 119.9° | 117.7° |
| C20 | C1 | C21 | 107.1° | 109.3° |
| C1 | C20 | H201 | 109.5° | 109.5° |
| C1 | C20 | H202 | 109.5° | 109.4° |
| C1 | C20 | H203 | 109.5° | 109.5° |
| C1 | C21 | H211 | 109.5° | 109.5° |
| C1 | C21 | H212 | 109.5° | 109.4° |
| C1 | C21 | H213 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.4° | 108.4° |
| C3 | C2 | H2 | 108.7° | 109.7° |
| C3 | C2 | H21 | 108.7° | 109.6° |
| C2 | C3 | H3 | 108.8° | 109.6° |
| C2 | C3 | H4 | 108.8° | 109.7° |
| C3 | C4 | C5 | 111.9° | 110.6° |
| C3 | C4 | C22 | 109.3° | 109.2° |
| C3 | C4 | C23 | 107.9° | 109.3° |
| C4 | C3 | H3 | 108.8° | 109.7° |
| C4 | C3 | H4 | 108.8° | 109.7° |
| C5 | C4 | C22 | 110.5° | 109.3° |
| C5 | C4 | C23 | 109.6° | 109.3° |
| C4 | C5 | C6 | 121.2° | 117.6° |
| C4 | C5 | C10 | 120.7° | 122.5° |
| C22 | C4 | C23 | 107.5° | 109.2° |
| C4 | C22 | H221 | 109.5° | 109.5° |
| C4 | C22 | H222 | 109.5° | 109.5° |
| C4 | C22 | H223 | 109.5° | 109.5° |
| C4 | C23 | H231 | 109.5° | 109.4° |
| C4 | C23 | H232 | 109.5° | 109.4° |
| C4 | C23 | H233 | 109.5° | 109.4° |
| C6 | C5 | C10 | 118.1° | 119.8° |
| C5 | C6 | C7 | 121.3° | 120.6° |
| C5 | C6 | H6 | 119.3° | 119.7° |
| C5 | C10 | C9 | 118.8° | 119.7° |
| C6 | C7 | C8 | 121.2° | 119.7° |
| C7 | C6 | H6 | 119.3° | 119.7° |
| C6 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | C9 | 119.4° | 119.7° |
| C7 | C8 | N11 | 122.7° | 120.2° |
| C8 | C7 | H7 | 119.4° | 120.2° |
| C9 | C8 | N11 | 117.9° | 120.1° |
| C8 | C9 | C10 | 121.1° | 120.5° |
| C8 | C9 | H9 | 119.4° | 119.8° |
| C8 | N11 | C12 | 126.2° | 120.0° |
| C8 | N11 | H11 | 116.9° | 120.1° |
| C10 | C9 | H9 | 119.4° | 119.7° |
| N11 | C12 | C13 | 119.9° | 120.0° |
| N11 | C12 | O24 | 121.4° | 120.0° |
| C12 | N11 | H11 | 116.9° | 120.0° |
| C13 | C12 | O24 | 118.7° | 120.0° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C12 | C13 | C18 | 119.7° | 120.0° |
| C14 | C13 | C18 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C13 | C18 | C17 | 120.2° | 120.0° |
| C13 | C18 | H18 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | C19 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C17 | C16 | C19 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| C16 | C19 | O25 | 119.8° | 120.0° |
| C16 | C19 | O26 | 119.5° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| O25 | C19 | O26 | 119.2° | 120.0° |
| C19 | O25 | H25 | 109.5° | 117.0° |
| H2 | C2 | H21 | 110.2° | 109.7° |
| H3 | C3 | H4 | 110.1° | 109.7° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | C20 | 120.2° | 120.3° |
| C2 | C1 | C10 | C21 | 122.0° | 120.3° |
| C2 | C1 | C20 | C21 | 118.2° | 119.4° |
| C1 | C2 | C3 | H2 | 120.0° | 119.8° |
| C1 | C2 | C3 | H21 | 120.0° | 119.7° |
| C1 | C2 | C3 | C4 | 66.7° | 69.9° |
| C2 | C1 | C10 | C5 | 14.1° | 17.6° |
| C2 | C1 | C10 | C9 | 165.1° | 162.5° |
| C1 | C2 | H2 | H21 | 119.1° | 120.5° |
| C1 | C2 | C3 | H3 | 53.3° | 49.8° |
| C1 | C2 | C3 | H4 | 173.3° | 170.3° |
| C2 | C1 | C20 | H201 | 180.0° | 60.0° |
| C2 | C1 | C20 | H202 | 60.0° | 180.0° |
| C2 | C1 | C20 | H203 | 60.0° | 60.0° |
| C2 | C1 | C21 | H211 | 180.0° | 60.0° |
| C2 | C1 | C21 | H212 | 60.0° | 180.0° |
| C2 | C1 | C21 | H213 | 60.0° | 60.0° |
| C10 | C1 | C20 | C21 | 119.3° | 119.5° |
| C10 | C1 | C2 | C3 | 47.0° | 51.1° |
| C1 | C10 | C5 | C4 | 2.1° | 0.4° |
| C1 | C10 | C5 | C6 | 179.1° | 179.7° |
| C1 | C10 | C5 | C9 | 179.2° | 179.9° |
| C1 | C10 | C9 | C8 | 179.4° | 179.7° |
| C10 | C1 | C2 | H2 | 167.0° | 170.8° |
| C10 | C1 | C2 | H21 | 73.0° | 68.6° |
| C1 | C10 | C9 | H9 | 0.6° | 0.2° |
| C10 | C1 | C20 | H201 | 57.5° | 61.1° |
| C10 | C1 | C20 | H202 | 177.5° | 58.9° |
| C10 | C1 | C20 | H203 | 62.5° | 178.9° |
| C10 | C1 | C21 | H211 | 57.0° | 178.9° |
| C10 | C1 | C21 | H212 | 63.1° | 58.9° |
| C10 | C1 | C21 | H213 | 176.9° | 61.1° |
| C20 | C1 | C2 | C3 | 74.9° | 69.2° |
| C20 | C1 | C10 | C5 | 106.1° | 102.7° |
| C20 | C1 | C10 | C9 | 74.7° | 77.2° |
| C20 | C1 | C2 | H2 | 45.1° | 50.5° |
| C20 | C1 | C2 | H21 | 165.1° | 171.1° |
| C1 | C20 | H201 | H202 | 120.0° | 120.0° |
| C1 | C20 | H201 | H203 | 120.0° | 120.0° |
| C1 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C1 | C21 | H211 | 63.2° | 59.4° |
| C20 | C1 | C21 | H212 | 176.8° | 60.6° |
| C20 | C1 | C21 | H213 | 56.8° | 179.4° |
| C21 | C1 | C2 | C3 | 168.7° | 171.3° |
| C21 | C1 | C10 | C5 | 136.0° | 137.8° |
| C21 | C1 | C10 | C9 | 43.1° | 42.3° |
| C21 | C1 | C2 | H2 | 71.3° | 68.9° |
| C21 | C1 | C2 | H21 | 48.7° | 51.7° |
| C21 | C1 | C20 | H201 | 61.8° | 179.4° |
| C21 | C1 | C20 | H202 | 58.2° | 60.6° |
| C21 | C1 | C20 | H203 | 178.2° | 59.4° |
| C1 | C21 | H211 | H212 | 120.0° | 119.9° |
| C1 | C21 | H211 | H213 | 120.0° | 120.0° |
| C1 | C21 | H212 | H213 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 119.7° |
| C2 | C3 | C4 | H4 | 120.0° | 119.7° |
| C2 | C3 | C4 | C5 | 47.7° | 51.1° |
| C2 | C3 | C4 | C22 | 170.4° | 171.4° |
| C2 | C3 | C4 | C23 | 73.0° | 69.2° |
| C3 | C2 | H2 | H21 | 119.1° | 120.5° |
| C2 | C3 | H3 | H4 | 119.2° | 120.5° |
| C3 | C4 | C5 | C22 | 122.1° | 120.3° |
| C3 | C4 | C5 | C23 | 119.6° | 120.3° |
| C3 | C4 | C22 | C23 | 116.8° | 119.5° |
| C3 | C4 | C5 | C6 | 162.1° | 162.5° |
| C3 | C4 | C5 | C10 | 14.9° | 17.6° |
| C4 | C3 | C2 | H2 | 173.3° | 170.3° |
| C4 | C3 | C2 | H21 | 53.3° | 49.7° |
| C4 | C3 | H3 | H4 | 119.2° | 120.6° |
| C3 | C4 | C22 | H221 | 180.0° | 60.0° |
| C3 | C4 | C22 | H222 | 60.0° | 180.0° |
| C3 | C4 | C22 | H223 | 60.0° | 60.0° |
| C3 | C4 | C23 | H231 | 180.0° | 60.0° |
| C3 | C4 | C23 | H232 | 60.0° | 180.0° |
| C3 | C4 | C23 | H233 | 60.0° | 60.0° |
| C5 | C4 | C22 | C23 | 119.6° | 119.4° |
| C4 | C5 | C6 | C10 | 177.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.7° | 179.8° |
| C4 | C5 | C10 | C9 | 178.7° | 179.7° |
| C5 | C4 | C3 | H3 | 72.3° | 68.6° |
| C5 | C4 | C3 | H4 | 167.7° | 170.8° |
| C4 | C5 | C6 | H6 | 1.3° | 0.3° |
| C5 | C4 | C22 | H221 | 56.4° | 178.9° |
| C5 | C4 | C22 | H222 | 63.6° | 58.9° |
| C5 | C4 | C22 | H223 | 176.5° | 61.1° |
| C5 | C4 | C23 | H231 | 57.9° | 61.1° |
| C5 | C4 | C23 | H232 | 177.9° | 58.9° |
| C5 | C4 | C23 | H233 | 62.0° | 178.9° |
| C22 | C4 | C5 | C6 | 40.0° | 42.2° |
| C22 | C4 | C5 | C10 | 136.9° | 137.9° |
| C22 | C4 | C3 | H3 | 50.4° | 51.7° |
| C22 | C4 | C3 | H4 | 69.5° | 68.9° |
| C4 | C22 | H221 | H222 | 120.0° | 120.0° |
| C4 | C22 | H221 | H223 | 120.0° | 120.0° |
| C4 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C4 | C23 | H231 | 62.2° | 179.4° |
| C22 | C4 | C23 | H232 | 57.8° | 60.5° |
| C22 | C4 | C23 | H233 | 177.8° | 59.5° |
| C23 | C4 | C5 | C6 | 78.3° | 77.2° |
| C23 | C4 | C5 | C10 | 104.8° | 102.7° |
| C23 | C4 | C3 | H3 | 167.0° | 171.1° |
| C23 | C4 | C3 | H4 | 47.1° | 50.5° |
| C23 | C4 | C22 | H221 | 63.2° | 59.4° |
| C23 | C4 | C22 | H222 | 176.8° | 60.6° |
| C23 | C4 | C22 | H223 | 56.8° | 179.5° |
| C4 | C23 | H231 | H232 | 120.0° | 120.0° |
| C4 | C23 | H231 | H233 | 120.0° | 119.9° |
| C4 | C23 | H232 | H233 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 1.7° | 0.2° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C10 | C5 | C6 | C7 | 1.7° | 0.1° |
| C5 | C10 | C9 | C8 | 0.2° | 0.2° |
| C10 | C5 | C6 | H6 | 178.3° | 179.8° |
| C5 | C10 | C9 | H9 | 179.8° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C6 | C7 | C8 | N11 | 178.0° | 179.9° |
| C7 | C8 | C9 | N11 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | N11 | C12 | 2.5° | 33.2° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 178.8° | 179.9° |
| C7 | C8 | N11 | H11 | 177.5° | 146.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | N11 | C12 | 178.2° | 146.9° |
| C9 | C8 | C7 | H7 | 178.8° | 179.9° |
| C9 | C8 | N11 | H11 | 1.8° | 33.1° |
| N11 | C8 | C9 | C10 | 178.1° | 180.0° |
| C8 | N11 | C12 | H11 | 180.0° | 180.0° |
| C8 | N11 | C12 | C13 | 178.1° | 174.7° |
| C8 | N11 | C12 | O24 | 1.0° | 5.3° |
| N11 | C8 | C7 | H7 | 2.0° | 0.1° |
| N11 | C8 | C9 | H9 | 1.9° | 0.0° |
| N11 | C12 | C13 | O24 | 179.1° | 180.0° |
| N11 | C12 | C13 | C14 | 1.6° | 180.0° |
| N11 | C12 | C13 | C18 | 176.7° | 0.3° |
| C12 | C13 | C14 | C18 | 178.2° | 179.7° |
| C12 | C13 | C14 | C15 | 177.9° | 180.0° |
| C12 | C13 | C18 | C17 | 178.1° | 179.7° |
| C13 | C12 | N11 | H11 | 1.9° | 5.3° |
| C12 | C13 | C14 | H14 | 2.1° | 0.0° |
| C12 | C13 | C18 | H18 | 1.9° | 0.0° |
| O24 | C12 | C13 | C14 | 179.4° | 0.0° |
| O24 | C12 | C13 | C18 | 2.4° | 179.7° |
| O24 | C12 | N11 | H11 | 179.0° | 174.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C18 | H18 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C18 | C17 | C16 | 0.4° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | C19 | 179.1° | 180.0° |
| C15 | C16 | C17 | C19 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.2° |
| C15 | C16 | C19 | O25 | 71.9° | 180.0° |
| C15 | C16 | C19 | O26 | 122.0° | 0.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C19 | O25 | 107.7° | 0.0° |
| C17 | C16 | C19 | O26 | 58.5° | 180.0° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.8° |
| C19 | C16 | C17 | C18 | 178.9° | 179.8° |
| C16 | C19 | O25 | O26 | 166.2° | 180.0° |
| C19 | C16 | C15 | H15 | 0.9° | 0.0° |
| C19 | C16 | C17 | H17 | 1.1° | 0.0° |
| C16 | C19 | O25 | H25 | 166.2° | 180.0° |
| O26 | C19 | O25 | H25 | 0.0° | 0.0° |
| H2 | C2 | C3 | H3 | 66.7° | 69.9° |
| H2 | C2 | C3 | H4 | 53.2° | 50.5° |
| H21 | C2 | C3 | H3 | 173.3° | 169.5° |
| H21 | C2 | C3 | H4 | 66.8° | 70.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
