Y78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.34Å | 1.36Å | Aromatic |
| O01 | C08 | sing | 1.34Å | 1.39Å | Aromatic |
| N01 | C01 | sing | 1.46Å | 1.45Å | |
| N01 | C03 | sing | 1.39Å | 1.45Å | |
| N02 | C03 | doub | 1.33Å | 1.31Å | Aromatic |
| N02 | C06 | sing | 1.33Å | 1.33Å | Aromatic |
| N03 | N04 | sing | 1.29Å | 1.37Å | Aromatic |
| N03 | C06 | doub | 1.33Å | 1.34Å | Aromatic |
| N04 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C05 | doub | 1.35Å | 1.37Å | Aromatic |
| C03 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C04 | C06 | sing | 1.48Å | 1.52Å | |
| C04 | C11 | doub | 1.39Å | 1.32Å | Aromatic |
| C04 | C12 | sing | 1.39Å | 1.53Å | Aromatic |
| C05 | C09 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | C15 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | doub | 1.34Å | 1.41Å | Aromatic |
| C08 | C16 | sing | 1.51Å | 1.53Å | |
| C10 | C13 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C17 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.31Å | Aromatic |
| C11 | H06 | sing | 1.08Å | 1.08Å | |
| C12 | H07 | sing | 1.08Å | 1.08Å | |
| C13 | H08 | sing | 1.08Å | 1.08Å | |
| C14 | H09 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C05 | H04 | sing | 1.08Å | 1.08Å | |
| C09 | H05 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N01 | H03 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | O01 | C08 | 107.5° | 109.4° |
| O01 | C02 | C01 | 124.7° | 125.8° |
| O01 | C02 | C05 | 110.5° | 108.4° |
| O01 | C08 | C09 | 108.5° | 108.5° |
| O01 | C08 | C16 | 125.6° | 125.8° |
| C01 | N01 | C03 | 120.3° | 120.0° |
| N01 | C01 | C02 | 109.1° | 109.5° |
| N01 | C01 | H02 | 109.6° | 109.5° |
| N01 | C01 | H01 | 109.6° | 109.5° |
| C01 | N01 | H03 | 106.7° | 120.0° |
| N01 | C03 | N02 | 119.0° | 120.7° |
| N01 | C03 | C07 | 120.6° | 120.7° |
| C03 | N01 | H03 | 106.7° | 120.0° |
| C03 | N02 | C06 | 120.3° | 119.4° |
| N02 | C03 | C07 | 120.3° | 118.6° |
| N02 | C06 | N03 | 120.4° | 120.7° |
| N02 | C06 | C04 | 117.9° | 119.6° |
| N04 | N03 | C06 | 120.0° | 121.5° |
| N03 | N04 | C07 | 118.4° | 120.6° |
| N03 | C06 | C04 | 121.7° | 119.6° |
| N04 | C07 | C03 | 120.6° | 119.2° |
| N04 | C07 | C15 | 120.3° | 120.4° |
| C01 | C02 | C05 | 124.8° | 125.8° |
| C02 | C01 | H02 | 109.6° | 109.4° |
| C02 | C01 | H01 | 109.6° | 109.4° |
| C02 | C05 | C09 | 107.2° | 106.8° |
| C02 | C05 | H04 | 126.4° | 126.6° |
| C03 | C07 | C15 | 119.1° | 120.4° |
| C06 | C04 | C11 | 120.8° | 120.1° |
| C06 | C04 | C12 | 119.0° | 120.2° |
| C11 | C04 | C12 | 120.3° | 119.8° |
| C04 | C11 | C13 | 119.3° | 119.9° |
| C04 | C11 | H06 | 120.3° | 120.1° |
| C04 | C12 | C14 | 120.2° | 119.9° |
| C04 | C12 | H07 | 119.9° | 120.0° |
| C05 | C09 | C08 | 106.2° | 106.8° |
| C09 | C05 | H04 | 126.4° | 126.6° |
| C05 | C09 | H05 | 126.9° | 126.6° |
| C07 | C15 | H12 | 109.5° | 109.5° |
| C07 | C15 | H11 | 109.5° | 109.5° |
| C07 | C15 | H10 | 109.4° | 109.4° |
| C09 | C08 | C16 | 125.9° | 125.8° |
| C08 | C09 | H05 | 126.9° | 126.6° |
| C08 | C16 | H14 | 109.5° | 109.4° |
| C08 | C16 | H13 | 109.5° | 109.4° |
| C08 | C16 | H15 | 109.4° | 109.4° |
| C13 | C10 | C14 | 119.9° | 120.2° |
| C13 | C10 | C17 | 120.6° | 119.9° |
| C10 | C13 | C11 | 120.5° | 120.1° |
| C10 | C13 | H08 | 119.8° | 119.9° |
| C14 | C10 | C17 | 119.5° | 119.9° |
| C10 | C14 | C12 | 119.9° | 120.2° |
| C10 | C14 | H09 | 120.1° | 119.9° |
| C10 | C17 | H16 | 109.5° | 109.5° |
| C10 | C17 | H18 | 109.5° | 109.5° |
| C10 | C17 | H17 | 109.4° | 109.4° |
| C13 | C11 | H06 | 120.3° | 120.1° |
| C11 | C13 | H08 | 119.8° | 119.9° |
| C14 | C12 | H07 | 119.9° | 120.1° |
| C12 | C14 | H09 | 120.0° | 119.9° |
| H12 | C15 | H11 | 109.5° | 109.5° |
| H12 | C15 | H10 | 109.5° | 109.5° |
| H11 | C15 | H10 | 109.5° | 109.5° |
| H02 | C01 | H01 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H18 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C01 | N01 | 123.7° | 90.3° |
| O01 | C02 | C01 | C05 | 179.1° | 179.7° |
| O01 | C02 | C05 | C09 | 0.3° | 0.2° |
| C02 | O01 | C08 | C09 | 0.1° | 0.4° |
| C02 | O01 | C08 | C16 | 179.8° | 179.9° |
| O01 | C02 | C01 | H02 | 116.4° | 29.7° |
| O01 | C02 | C01 | H01 | 3.8° | 149.7° |
| O01 | C02 | C05 | H04 | 179.7° | 179.8° |
| C08 | O01 | C02 | C01 | 179.5° | 179.9° |
| C08 | O01 | C02 | C05 | 0.3° | 0.4° |
| O01 | C08 | C09 | C05 | 0.0° | 0.2° |
| O01 | C08 | C09 | C16 | 180.0° | 179.7° |
| O01 | C08 | C09 | H05 | 180.0° | 179.8° |
| O01 | C08 | C16 | H14 | 0.0° | 89.7° |
| O01 | C08 | C16 | H13 | 120.0° | 30.3° |
| O01 | C08 | C16 | H15 | 120.0° | 150.3° |
| C01 | N01 | C03 | H03 | 121.5° | 179.9° |
| C01 | N01 | C03 | N02 | 12.0° | 0.2° |
| N01 | C01 | C02 | H02 | 119.9° | 120.0° |
| N01 | C01 | C02 | H01 | 119.9° | 120.0° |
| N01 | C01 | C02 | C05 | 55.4° | 90.0° |
| C01 | N01 | C03 | C07 | 167.7° | 180.0° |
| N01 | C01 | H02 | H01 | 120.2° | 120.1° |
| N01 | C03 | N02 | C07 | 179.7° | 179.8° |
| N01 | C03 | N02 | C06 | 179.3° | 179.8° |
| N01 | C03 | C07 | N04 | 179.6° | 180.0° |
| C03 | N01 | C01 | C02 | 108.2° | 180.0° |
| N01 | C03 | C07 | C15 | 0.4° | 0.0° |
| C03 | N01 | C01 | H02 | 11.7° | 60.1° |
| C03 | N01 | C01 | H01 | 131.8° | 60.0° |
| C03 | N02 | C06 | N03 | 0.8° | 0.5° |
| N02 | C03 | C07 | N04 | 0.1° | 0.3° |
| C03 | N02 | C06 | C04 | 179.9° | 180.0° |
| N02 | C03 | C07 | C15 | 179.9° | 179.7° |
| N02 | C03 | N01 | H03 | 109.6° | 179.7° |
| N02 | C06 | N03 | N04 | 0.8° | 0.7° |
| N02 | C06 | N03 | C04 | 179.1° | 179.5° |
| C06 | N02 | C03 | C07 | 0.4° | 0.0° |
| N02 | C06 | C04 | C11 | 167.9° | 180.0° |
| N02 | C06 | C04 | C12 | 12.8° | 0.1° |
| N03 | N04 | C07 | C03 | 0.1° | 0.0° |
| N04 | N03 | C06 | C04 | 179.9° | 179.8° |
| N03 | N04 | C07 | C15 | 179.9° | 179.9° |
| C06 | N03 | N04 | C07 | 0.5° | 0.4° |
| N03 | C06 | C04 | C11 | 13.0° | 0.5° |
| N03 | C06 | C04 | C12 | 166.3° | 179.5° |
| N04 | C07 | C03 | C15 | 180.0° | 180.0° |
| N04 | C07 | C15 | H12 | 0.0° | 90.0° |
| N04 | C07 | C15 | H11 | 120.0° | 30.0° |
| N04 | C07 | C15 | H10 | 120.0° | 150.0° |
| C01 | C02 | C05 | C09 | 179.5° | 180.0° |
| C02 | C01 | H02 | H01 | 120.2° | 120.0° |
| C01 | C02 | C05 | H04 | 0.5° | 0.1° |
| C02 | C01 | N01 | H03 | 13.3° | 0.1° |
| C02 | C05 | C09 | H04 | 180.0° | 179.9° |
| C02 | C05 | C09 | C08 | 0.2° | 0.0° |
| C05 | C02 | C01 | H02 | 64.6° | 150.0° |
| C05 | C02 | C01 | H01 | 175.3° | 30.0° |
| C02 | C05 | C09 | H05 | 179.8° | 180.0° |
| C03 | C07 | C15 | H12 | 180.0° | 90.0° |
| C03 | C07 | C15 | H11 | 60.0° | 150.0° |
| C03 | C07 | C15 | H10 | 60.0° | 30.0° |
| C07 | C03 | N01 | H03 | 70.7° | 0.1° |
| C06 | C04 | C11 | C12 | 179.3° | 179.9° |
| C06 | C04 | C11 | C13 | 179.3° | 179.9° |
| C06 | C04 | C12 | C14 | 179.5° | 180.0° |
| C06 | C04 | C11 | H06 | 0.7° | 0.0° |
| C06 | C04 | C12 | H07 | 0.6° | 0.1° |
| C04 | C11 | C13 | C10 | 0.0° | 0.1° |
| C04 | C11 | C13 | H06 | 180.0° | 179.9° |
| C11 | C04 | C12 | C14 | 0.2° | 0.0° |
| C11 | C04 | C12 | H07 | 179.8° | 180.0° |
| C04 | C11 | C13 | H08 | 180.0° | 180.0° |
| C04 | C12 | C14 | C10 | 0.3° | 0.0° |
| C12 | C04 | C11 | C13 | 0.0° | 0.0° |
| C04 | C12 | C14 | H07 | 180.0° | 180.0° |
| C12 | C04 | C11 | H06 | 180.0° | 179.9° |
| C04 | C12 | C14 | H09 | 179.7° | 179.9° |
| C05 | C09 | C08 | H05 | 180.0° | 179.9° |
| C05 | C09 | C08 | C16 | 180.0° | 180.0° |
| C07 | C15 | H12 | H11 | 120.0° | 120.0° |
| C07 | C15 | H12 | H10 | 120.0° | 120.0° |
| C07 | C15 | H11 | H10 | 120.0° | 120.0° |
| C08 | C09 | C05 | H04 | 179.8° | 179.9° |
| C09 | C08 | C16 | H14 | 179.9° | 90.0° |
| C09 | C08 | C16 | H13 | 60.0° | 150.0° |
| C09 | C08 | C16 | H15 | 59.9° | 30.0° |
| C16 | C08 | C09 | H05 | 0.0° | 0.1° |
| C08 | C16 | H14 | H13 | 120.0° | 119.9° |
| C08 | C16 | H14 | H15 | 120.0° | 120.0° |
| C08 | C16 | H13 | H15 | 120.0° | 120.0° |
| C13 | C10 | C14 | C17 | 179.4° | 179.8° |
| C10 | C13 | C11 | H08 | 180.0° | 179.9° |
| C13 | C10 | C14 | C12 | 0.4° | 0.1° |
| C10 | C13 | C11 | H06 | 179.9° | 180.0° |
| C13 | C10 | C14 | H09 | 179.6° | 180.0° |
| C13 | C10 | C17 | H16 | 89.7° | 89.9° |
| C13 | C10 | C17 | H18 | 150.3° | 150.0° |
| C13 | C10 | C17 | H17 | 30.3° | 30.0° |
| C14 | C10 | C13 | C11 | 0.2° | 0.1° |
| C10 | C14 | C12 | H09 | 180.0° | 179.9° |
| C10 | C14 | C12 | H07 | 179.7° | 180.0° |
| C14 | C10 | C13 | H08 | 179.8° | 180.0° |
| C14 | C10 | C17 | H16 | 89.7° | 90.3° |
| C14 | C10 | C17 | H18 | 30.3° | 29.8° |
| C14 | C10 | C17 | H17 | 150.3° | 149.8° |
| C17 | C10 | C13 | C11 | 179.6° | 179.7° |
| C17 | C10 | C14 | C12 | 179.8° | 179.7° |
| C17 | C10 | C13 | H08 | 0.4° | 0.2° |
| C17 | C10 | C14 | H09 | 0.2° | 0.2° |
| C10 | C17 | H16 | H18 | 120.0° | 120.1° |
| C10 | C17 | H16 | H17 | 120.0° | 119.9° |
| C10 | C17 | H18 | H17 | 120.0° | 120.0° |
| H06 | C11 | C13 | H08 | 0.1° | 0.1° |
| H07 | C12 | C14 | H09 | 0.3° | 0.0° |
| H12 | C15 | H11 | H10 | 120.0° | 120.1° |
| H02 | C01 | N01 | H03 | 133.3° | 120.0° |
| H01 | C01 | N01 | H03 | 106.6° | 119.9° |
| H04 | C05 | C09 | H05 | 0.2° | 0.0° |
| H14 | C16 | H13 | H15 | 120.0° | 120.1° |
| H16 | C17 | H18 | H17 | 120.0° | 120.0° |
