80E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C12 | sing | 1.47Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.45Å | |
| N09 | C08 | sing | 1.38Å | 1.44Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.37Å | 1.38Å | Aromatic |
| C08 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.53Å | |
| C21 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C02 | sing | 1.47Å | 1.52Å | |
| O24 | C22 | doub | 1.21Å | 1.27Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C22 | O23 | sing | 1.35Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.40Å | |
| O03 | C04 | sing | 1.45Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| N09 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 119.4° | 119.8° |
| C20 | C19 | C18 | 120.1° | 120.7° |
| C19 | C20 | H5 | 120.3° | 120.1° |
| C20 | C19 | H14 | 119.9° | 119.7° |
| C20 | C15 | N14 | 131.1° | 133.5° |
| C20 | C15 | C16 | 120.9° | 119.4° |
| C15 | C20 | H5 | 120.3° | 120.1° |
| C19 | C18 | C17 | 120.4° | 120.5° |
| C19 | C18 | H13 | 119.8° | 119.7° |
| C18 | C19 | H14 | 119.9° | 119.6° |
| C15 | N14 | C13 | 110.4° | 109.9° |
| N14 | C15 | C16 | 108.0° | 107.2° |
| C15 | N14 | H17 | 124.8° | 125.1° |
| N14 | C13 | C12 | 107.7° | 109.9° |
| N14 | C13 | H3 | 126.1° | 125.1° |
| C13 | N14 | H17 | 124.8° | 125.1° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C15 | C16 | C12 | 106.3° | 106.0° |
| C13 | C12 | C16 | 107.6° | 107.0° |
| C13 | C12 | C11 | 124.8° | 126.6° |
| C12 | C13 | H3 | 126.1° | 125.0° |
| C18 | C17 | C16 | 119.8° | 119.7° |
| C18 | C17 | H4 | 120.1° | 120.1° |
| C17 | C18 | H13 | 119.8° | 119.8° |
| C17 | C16 | C12 | 134.4° | 134.0° |
| C16 | C17 | H4 | 120.1° | 120.2° |
| C16 | C12 | C11 | 127.6° | 126.5° |
| C12 | C11 | C10 | 113.1° | 109.5° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H12 | 108.5° | 109.4° |
| C11 | C10 | N09 | 109.2° | 109.5° |
| C11 | C10 | H1 | 109.6° | 109.5° |
| C11 | C10 | H2 | 109.6° | 109.5° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C10 | C11 | H12 | 108.5° | 109.5° |
| C10 | N09 | C08 | 120.3° | 120.0° |
| N09 | C10 | H1 | 109.6° | 109.5° |
| N09 | C10 | H2 | 109.5° | 109.4° |
| C10 | N09 | H16 | 106.7° | 120.0° |
| N09 | C08 | C07 | 119.3° | 120.0° |
| N09 | C08 | C21 | 120.2° | 120.0° |
| C08 | N09 | H16 | 106.7° | 120.0° |
| C08 | C07 | C06 | 119.3° | 120.2° |
| C07 | C08 | C21 | 120.5° | 120.0° |
| C08 | C07 | H10 | 120.3° | 119.8° |
| C07 | C06 | C05 | 120.0° | 120.3° |
| C07 | C06 | H9 | 120.0° | 119.9° |
| C06 | C07 | H10 | 120.3° | 119.9° |
| C08 | C21 | C22 | 121.6° | 120.2° |
| C08 | C21 | C25 | 120.2° | 119.7° |
| C06 | C05 | C25 | 120.5° | 120.0° |
| C06 | C05 | C02 | 119.6° | 120.0° |
| C05 | C06 | H9 | 120.0° | 119.8° |
| C22 | C21 | C25 | 118.2° | 120.2° |
| C21 | C22 | O24 | 120.8° | 120.0° |
| C21 | C22 | O23 | 118.0° | 120.0° |
| C21 | C25 | C05 | 119.5° | 119.8° |
| C21 | C25 | H15 | 120.3° | 120.1° |
| C25 | C05 | C02 | 119.9° | 120.0° |
| C05 | C25 | H15 | 120.3° | 120.1° |
| C05 | C02 | O01 | 119.7° | 120.0° |
| C05 | C02 | O03 | 120.1° | 120.0° |
| O24 | C22 | O23 | 121.2° | 120.0° |
| O01 | C02 | O03 | 120.2° | 120.0° |
| C22 | O23 | H18 | 109.5° | 117.0° |
| C02 | O03 | C04 | 113.9° | 117.0° |
| O03 | C04 | H6 | 109.5° | 109.5° |
| O03 | C04 | H7 | 109.5° | 109.5° |
| O03 | C04 | H8 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.4° |
| H6 | C04 | H8 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | C15 | N14 | 179.9° | 180.0° |
| C19 | C20 | C15 | C16 | 0.7° | 0.1° |
| C20 | C19 | C18 | C17 | 0.6° | 0.1° |
| C20 | C19 | C18 | H13 | 179.4° | 180.0° |
| C15 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C15 | N14 | C16 | 179.3° | 179.9° |
| C20 | C15 | N14 | C13 | 180.0° | 179.6° |
| C20 | C15 | C16 | C17 | 0.6° | 0.1° |
| C20 | C15 | C16 | C12 | 179.7° | 179.8° |
| C15 | C20 | C19 | H14 | 179.4° | 180.0° |
| C20 | C15 | N14 | H17 | 0.0° | 0.1° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.5° | 0.1° |
| C19 | C18 | C17 | H4 | 179.5° | 180.0° |
| C18 | C19 | C20 | H5 | 179.3° | 180.0° |
| C15 | N14 | C13 | H17 | 180.0° | 179.5° |
| C15 | N14 | C13 | C12 | 0.7° | 0.5° |
| N14 | C15 | C16 | C17 | 180.0° | 180.0° |
| N14 | C15 | C16 | C12 | 0.3° | 0.3° |
| C15 | N14 | C13 | H3 | 179.3° | 179.8° |
| N14 | C15 | C20 | H5 | 0.1° | 0.0° |
| C13 | N14 | C15 | C16 | 0.7° | 0.5° |
| N14 | C13 | C12 | H3 | 180.0° | 179.7° |
| N14 | C13 | C12 | C16 | 0.5° | 0.3° |
| N14 | C13 | C12 | C11 | 179.9° | 179.7° |
| C15 | C16 | C12 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | C12 | 179.6° | 179.6° |
| C15 | C16 | C12 | C11 | 179.7° | 180.0° |
| C15 | C16 | C17 | H4 | 179.5° | 179.9° |
| C16 | C15 | C20 | H5 | 179.3° | 179.9° |
| C16 | C15 | N14 | H17 | 179.3° | 180.0° |
| C13 | C12 | C16 | C17 | 179.5° | 179.7° |
| C13 | C12 | C16 | C11 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 102.8° | 95.0° |
| C13 | C12 | C11 | H11 | 17.8° | 145.0° |
| C13 | C12 | C11 | H12 | 136.7° | 25.0° |
| C12 | C13 | N14 | H17 | 179.3° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | C12 | 179.9° | 179.6° |
| C17 | C18 | C19 | H14 | 179.4° | 180.0° |
| C17 | C16 | C12 | C11 | 0.1° | 0.4° |
| C16 | C17 | C18 | H13 | 179.5° | 180.0° |
| C16 | C12 | C11 | C10 | 77.7° | 85.0° |
| C16 | C12 | C13 | H3 | 179.5° | 180.0° |
| C12 | C16 | C17 | H4 | 0.1° | 0.3° |
| C16 | C12 | C11 | H11 | 161.8° | 35.0° |
| C16 | C12 | C11 | H12 | 42.9° | 155.0° |
| C12 | C11 | C10 | H11 | 120.6° | 120.0° |
| C12 | C11 | C10 | H12 | 120.5° | 120.0° |
| C12 | C11 | C10 | N09 | 172.7° | 180.0° |
| C12 | C11 | C10 | H1 | 52.7° | 60.0° |
| C12 | C11 | C10 | H2 | 67.4° | 60.0° |
| C11 | C12 | C13 | H3 | 0.1° | 0.1° |
| C12 | C11 | H11 | H12 | 118.3° | 120.0° |
| C11 | C10 | N09 | H1 | 120.0° | 120.0° |
| C11 | C10 | N09 | H2 | 120.0° | 120.0° |
| C11 | C10 | N09 | C08 | 179.3° | 180.0° |
| C11 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C11 | H11 | H12 | 118.3° | 120.0° |
| C11 | C10 | N09 | H16 | 57.7° | 0.0° |
| C10 | N09 | C08 | H16 | 121.5° | 180.0° |
| C10 | N09 | C08 | C07 | 3.0° | 5.7° |
| C10 | N09 | C08 | C21 | 177.3° | 174.3° |
| N09 | C10 | H1 | H2 | 120.1° | 120.0° |
| N09 | C10 | C11 | H11 | 66.8° | 60.0° |
| N09 | C10 | C11 | H12 | 52.1° | 60.0° |
| N09 | C08 | C07 | C21 | 179.7° | 180.0° |
| N09 | C08 | C07 | C06 | 179.7° | 180.0° |
| N09 | C08 | C21 | C22 | 0.2° | 0.0° |
| N09 | C08 | C21 | C25 | 179.4° | 179.8° |
| C08 | N09 | C10 | H1 | 60.8° | 60.0° |
| C08 | N09 | C10 | H2 | 59.3° | 60.0° |
| N09 | C08 | C07 | H10 | 0.3° | 0.0° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.3° |
| C07 | C08 | C21 | C22 | 179.9° | 179.9° |
| C07 | C08 | C21 | C25 | 0.4° | 0.2° |
| C08 | C07 | C06 | H9 | 179.8° | 180.0° |
| C07 | C08 | N09 | H16 | 124.5° | 174.3° |
| C06 | C07 | C08 | C21 | 0.0° | 0.0° |
| C07 | C06 | C05 | H9 | 180.0° | 179.7° |
| C07 | C06 | C05 | C25 | 0.2° | 0.3° |
| C07 | C06 | C05 | C02 | 179.6° | 179.7° |
| C08 | C21 | C22 | C25 | 179.6° | 179.7° |
| C08 | C21 | C25 | C05 | 0.4° | 0.3° |
| C08 | C21 | C22 | O24 | 16.0° | 5.6° |
| C08 | C21 | C22 | O23 | 163.8° | 174.4° |
| C21 | C08 | C07 | H10 | 180.0° | 180.0° |
| C08 | C21 | C25 | H15 | 179.6° | 179.7° |
| C21 | C08 | N09 | H16 | 55.8° | 5.7° |
| C06 | C05 | C25 | C21 | 0.1° | 0.0° |
| C06 | C05 | C25 | C02 | 179.4° | 180.0° |
| C06 | C05 | C02 | O01 | 3.8° | 180.0° |
| C06 | C05 | C02 | O03 | 176.0° | 0.0° |
| C05 | C06 | C07 | H10 | 179.8° | 179.7° |
| C06 | C05 | C25 | H15 | 179.9° | 180.0° |
| C22 | C21 | C25 | C05 | 180.0° | 180.0° |
| C21 | C22 | O24 | O23 | 179.8° | 180.0° |
| C22 | C21 | C25 | H15 | 0.0° | 0.0° |
| C21 | C22 | O23 | H18 | 179.8° | 180.0° |
| C21 | C25 | C05 | H15 | 180.0° | 180.0° |
| C21 | C25 | C05 | C02 | 179.3° | 180.0° |
| C25 | C21 | C22 | O24 | 163.6° | 174.1° |
| C25 | C21 | C22 | O23 | 16.6° | 5.9° |
| C25 | C05 | C02 | O01 | 176.8° | 0.0° |
| C25 | C05 | C02 | O03 | 3.4° | 180.0° |
| C25 | C05 | C06 | H9 | 179.8° | 180.0° |
| C05 | C02 | O01 | O03 | 179.8° | 180.0° |
| C05 | C02 | O03 | C04 | 175.3° | 180.0° |
| C02 | C05 | C06 | H9 | 0.4° | 0.0° |
| C02 | C05 | C25 | H15 | 0.7° | 0.0° |
| O24 | C22 | O23 | H18 | 0.0° | 0.0° |
| O01 | C02 | O03 | C04 | 4.9° | 0.1° |
| C02 | O03 | C04 | H6 | 180.0° | 59.9° |
| C02 | O03 | C04 | H7 | 60.0° | 60.0° |
| C02 | O03 | C04 | H8 | 60.0° | 180.0° |
| O03 | C04 | H6 | H7 | 120.0° | 120.0° |
| O03 | C04 | H6 | H8 | 120.0° | 120.1° |
| O03 | C04 | H7 | H8 | 120.0° | 120.1° |
| H1 | C10 | C11 | H11 | 173.2° | 60.0° |
| H1 | C10 | C11 | H12 | 67.9° | 180.0° |
| H1 | C10 | N09 | H16 | 177.7° | 120.0° |
| H2 | C10 | C11 | H11 | 53.2° | 180.0° |
| H2 | C10 | C11 | H12 | 172.1° | 60.0° |
| H2 | C10 | N09 | H16 | 62.2° | 119.9° |
| H3 | C13 | N14 | H17 | 0.7° | 0.3° |
| H4 | C17 | C18 | H13 | 0.6° | 0.1° |
| H5 | C20 | C19 | H14 | 0.6° | 0.0° |
| H6 | C04 | H7 | H8 | 120.0° | 119.9° |
| H9 | C06 | C07 | H10 | 0.2° | 0.0° |
| H13 | C18 | C19 | H14 | 0.6° | 0.0° |
