Y9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.47Å | 1.51Å | |
| C01 | C06 | sing | 1.39Å | 1.47Å | Aromatic |
| C01 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| C02 | O05 | doub | 1.22Å | 1.19Å | |
| N03 | C16 | sing | 1.40Å | 1.43Å | |
| C06 | O07 | sing | 1.36Å | 1.36Å | |
| C06 | N08 | doub | 1.31Å | 1.34Å | Aromatic |
| N08 | S09 | sing | 1.69Å | 1.62Å | Aromatic |
| S09 | N10 | sing | 1.56Å | 1.60Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C27 | sing | 1.48Å | 1.53Å | |
| C12 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.34Å | |
| C14 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.34Å | |
| C17 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.35Å | |
| C21 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| O07 | H2 | sing | 0.97Å | 0.95Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 125.5° | 122.6° |
| C02 | C01 | N10 | 122.9° | 122.6° |
| C01 | C02 | N03 | 113.7° | 120.0° |
| C01 | C02 | O05 | 122.7° | 120.0° |
| C06 | C01 | N10 | 111.6° | 114.8° |
| C01 | C06 | O07 | 126.0° | 123.7° |
| C01 | C06 | N08 | 113.3° | 112.5° |
| C01 | N10 | S09 | 107.9° | 109.0° |
| N03 | C02 | O05 | 123.5° | 120.0° |
| C02 | N03 | C16 | 120.8° | 120.0° |
| C02 | N03 | H1 | 119.6° | 120.0° |
| N03 | C16 | C14 | 120.0° | 120.0° |
| N03 | C16 | C17 | 119.9° | 120.0° |
| C16 | N03 | H1 | 119.6° | 120.0° |
| O07 | C06 | N08 | 120.7° | 123.7° |
| C06 | O07 | H2 | 109.5° | 114.0° |
| C06 | N08 | S09 | 105.7° | 106.3° |
| N08 | S09 | N10 | 101.4° | 97.4° |
| C12 | C11 | C19 | 118.5° | 119.9° |
| C12 | C11 | C27 | 122.1° | 120.0° |
| C11 | C12 | F13 | 122.3° | 120.1° |
| C11 | C12 | C14 | 119.9° | 119.9° |
| C19 | C11 | C27 | 119.3° | 120.1° |
| C11 | C19 | C17 | 121.1° | 119.9° |
| C11 | C19 | F20 | 120.7° | 120.0° |
| C11 | C27 | C25 | 116.8° | 120.2° |
| C11 | C27 | C28 | 123.2° | 120.1° |
| F13 | C12 | C14 | 117.8° | 120.0° |
| C12 | C14 | F15 | 120.0° | 119.9° |
| C12 | C14 | C16 | 120.5° | 120.1° |
| F15 | C14 | C16 | 119.5° | 119.9° |
| C14 | C16 | C17 | 120.0° | 120.1° |
| C16 | C17 | F18 | 118.5° | 120.0° |
| C16 | C17 | C19 | 120.0° | 120.1° |
| F18 | C17 | C19 | 121.5° | 120.0° |
| C17 | C19 | F20 | 118.2° | 120.0° |
| C23 | C21 | C30 | 120.0° | 120.3° |
| C21 | C23 | C25 | 119.1° | 120.1° |
| C23 | C21 | H5 | 120.0° | 119.8° |
| C21 | C23 | H6 | 120.5° | 120.0° |
| C21 | C30 | C28 | 120.9° | 120.1° |
| C30 | C21 | H5 | 120.0° | 119.9° |
| C21 | C30 | H9 | 119.5° | 120.0° |
| C23 | C25 | C27 | 120.9° | 119.9° |
| C25 | C23 | H6 | 120.5° | 120.0° |
| C23 | C25 | H7 | 119.6° | 120.0° |
| C25 | C27 | C28 | 119.9° | 119.8° |
| C27 | C25 | H7 | 119.5° | 120.1° |
| C27 | C28 | C30 | 119.1° | 119.9° |
| C27 | C28 | H8 | 120.4° | 120.1° |
| C30 | C28 | H8 | 120.5° | 120.0° |
| C28 | C30 | H9 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N10 | 177.5° | 179.7° |
| C01 | C02 | N03 | O05 | 177.0° | 180.0° |
| C01 | C02 | N03 | C16 | 178.2° | 175.0° |
| C02 | C01 | C06 | O07 | 0.7° | 0.0° |
| C02 | C01 | C06 | N08 | 178.9° | 180.0° |
| C02 | C01 | N10 | S09 | 178.7° | 179.9° |
| C01 | C02 | N03 | H1 | 1.9° | 4.9° |
| C06 | C01 | C02 | N03 | 8.3° | 180.0° |
| C06 | C01 | C02 | O05 | 174.7° | 0.0° |
| C01 | C06 | O07 | N08 | 179.5° | 180.0° |
| C01 | C06 | N08 | S09 | 0.9° | 0.0° |
| C06 | C01 | N10 | S09 | 1.1° | 0.4° |
| C01 | C06 | O07 | H2 | 179.5° | 90.0° |
| N10 | C01 | C02 | N03 | 169.0° | 0.3° |
| N10 | C01 | C02 | O05 | 8.1° | 179.7° |
| N10 | C01 | C06 | O07 | 178.2° | 179.7° |
| N10 | C01 | C06 | N08 | 1.4° | 0.3° |
| C01 | N10 | S09 | N08 | 0.5° | 0.3° |
| C02 | N03 | C16 | H1 | 180.0° | 180.0° |
| C02 | N03 | C16 | C14 | 56.7° | 91.3° |
| C02 | N03 | C16 | C17 | 124.7° | 88.7° |
| O05 | C02 | N03 | C16 | 1.1° | 5.0° |
| O05 | C02 | N03 | H1 | 178.9° | 175.1° |
| N03 | C16 | C14 | C12 | 179.6° | 180.0° |
| N03 | C16 | C14 | F15 | 1.3° | 0.0° |
| N03 | C16 | C14 | C17 | 178.6° | 180.0° |
| N03 | C16 | C17 | F18 | 2.5° | 0.1° |
| N03 | C16 | C17 | C19 | 179.5° | 180.0° |
| O07 | C06 | N08 | S09 | 178.6° | 180.0° |
| C06 | N08 | S09 | N10 | 0.3° | 0.2° |
| N08 | C06 | O07 | H2 | 0.0° | 90.0° |
| C12 | C11 | C19 | C27 | 176.0° | 179.8° |
| C11 | C12 | F13 | C14 | 178.5° | 179.9° |
| C11 | C12 | C14 | F15 | 179.3° | 179.9° |
| C11 | C12 | C14 | C16 | 2.5° | 0.1° |
| C12 | C11 | C19 | C17 | 1.2° | 0.1° |
| C12 | C11 | C19 | F20 | 178.5° | 180.0° |
| C12 | C11 | C27 | C25 | 55.1° | 114.9° |
| C12 | C11 | C27 | C28 | 128.3° | 65.1° |
| C19 | C11 | C12 | F13 | 179.4° | 180.0° |
| C19 | C11 | C12 | C14 | 2.1° | 0.1° |
| C11 | C19 | C17 | C16 | 0.6° | 0.1° |
| C11 | C19 | C17 | F18 | 178.6° | 179.9° |
| C11 | C19 | C17 | F20 | 179.8° | 179.9° |
| C19 | C11 | C27 | C25 | 120.8° | 65.2° |
| C19 | C11 | C27 | C28 | 55.8° | 114.8° |
| C27 | C11 | C12 | F13 | 3.5° | 0.2° |
| C27 | C11 | C12 | C14 | 178.0° | 179.7° |
| C27 | C11 | C19 | C17 | 177.2° | 179.7° |
| C27 | C11 | C19 | F20 | 2.5° | 0.1° |
| C11 | C27 | C25 | C23 | 178.5° | 179.9° |
| C11 | C27 | C25 | C28 | 176.7° | 180.0° |
| C11 | C27 | C28 | C30 | 177.3° | 180.0° |
| C11 | C27 | C25 | H7 | 1.5° | 0.0° |
| C11 | C27 | C28 | H8 | 2.7° | 0.0° |
| F13 | C12 | C14 | F15 | 0.7° | 0.0° |
| F13 | C12 | C14 | C16 | 179.0° | 180.0° |
| C12 | C14 | F15 | C16 | 178.3° | 180.0° |
| C12 | C14 | C16 | C17 | 1.8° | 0.0° |
| F15 | C14 | C16 | C17 | 179.9° | 180.0° |
| C14 | C16 | C17 | F18 | 178.9° | 180.0° |
| C14 | C16 | C17 | C19 | 0.9° | 0.0° |
| C14 | C16 | N03 | H1 | 123.3° | 88.7° |
| C16 | C17 | F18 | C19 | 178.0° | 180.0° |
| C16 | C17 | C19 | F20 | 179.1° | 179.9° |
| C17 | C16 | N03 | H1 | 55.3° | 91.3° |
| F18 | C17 | C19 | F20 | 1.2° | 0.0° |
| C23 | C21 | C30 | H5 | 180.0° | 179.7° |
| C21 | C23 | C25 | H6 | 180.0° | 180.0° |
| C21 | C23 | C25 | C27 | 1.9° | 0.0° |
| C23 | C21 | C30 | C28 | 0.2° | 0.0° |
| C21 | C23 | C25 | H7 | 178.1° | 179.9° |
| C23 | C21 | C30 | H9 | 179.8° | 179.9° |
| C30 | C21 | C23 | C25 | 1.1° | 0.0° |
| C21 | C30 | C28 | C27 | 0.1° | 0.0° |
| C21 | C30 | C28 | H9 | 180.0° | 180.0° |
| C30 | C21 | C23 | H6 | 178.9° | 180.0° |
| C21 | C30 | C28 | H8 | 179.9° | 180.0° |
| C23 | C25 | C27 | H7 | 180.0° | 179.9° |
| C23 | C25 | C27 | C28 | 1.8° | 0.1° |
| C25 | C23 | C21 | H5 | 178.9° | 179.7° |
| C25 | C27 | C28 | C30 | 0.9° | 0.0° |
| C27 | C25 | C23 | H6 | 178.0° | 179.9° |
| C25 | C27 | C28 | H8 | 179.1° | 180.0° |
| C27 | C28 | C30 | H8 | 180.0° | 180.0° |
| C28 | C27 | C25 | H7 | 178.2° | 180.0° |
| C27 | C28 | C30 | H9 | 179.9° | 180.0° |
| C28 | C30 | C21 | H5 | 179.8° | 179.7° |
| H5 | C21 | C23 | H6 | 1.1° | 0.3° |
| H5 | C21 | C30 | H9 | 0.2° | 0.3° |
| H6 | C23 | C25 | H7 | 2.0° | 0.0° |
| H8 | C28 | C30 | H9 | 0.1° | 0.1° |
