76Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C1 | O | doub | 1.22Å | 1.22Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.49Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.78Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 106.8° | 107.8° |
| C4 | C3 | C2 | 107.5° | 107.1° |
| C4 | C3 | H1 | 126.3° | 126.4° |
| C3 | C4 | H2 | 126.6° | 126.1° |
| C4 | C5 | N2 | 109.0° | 108.9° |
| C5 | C4 | H2 | 126.6° | 126.1° |
| C4 | C5 | H3 | 125.5° | 125.6° |
| C3 | C2 | N2 | 107.7° | 107.6° |
| C3 | C2 | C1 | 126.2° | 126.2° |
| C2 | C3 | H1 | 126.3° | 126.5° |
| C5 | N2 | C2 | 109.1° | 108.6° |
| C5 | N2 | C6 | 123.6° | 125.6° |
| N2 | C5 | H3 | 125.5° | 125.6° |
| N2 | C2 | C1 | 126.1° | 126.2° |
| C2 | N2 | C6 | 127.3° | 125.7° |
| C2 | C1 | N1 | 120.4° | 120.0° |
| C2 | C1 | O | 119.7° | 120.0° |
| N1 | C1 | O | 119.9° | 120.0° |
| C1 | N1 | H10 | 120.0° | 120.0° |
| C1 | N1 | H11 | 120.0° | 119.9° |
| N2 | C6 | C7 | 112.0° | 109.5° |
| N2 | C6 | H4 | 108.8° | 109.4° |
| N2 | C6 | H5 | 108.8° | 109.5° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C8 | C9 | C10 | 121.6° | 120.0° |
| C8 | C9 | H8 | 119.2° | 120.0° |
| C9 | C8 | H9 | 119.8° | 119.9° |
| C8 | C7 | C6 | 122.6° | 120.0° |
| C8 | C7 | C12 | 117.4° | 120.0° |
| C7 | C8 | H9 | 119.7° | 120.0° |
| C6 | C7 | C12 | 120.0° | 120.0° |
| C7 | C6 | H4 | 108.8° | 109.5° |
| C7 | C6 | H5 | 108.8° | 109.5° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C10 | C9 | H8 | 119.2° | 120.0° |
| C7 | C12 | C11 | 120.5° | 120.0° |
| C7 | C12 | CL | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | H6 | 120.3° | 119.9° |
| C11 | C10 | H7 | 119.7° | 120.0° |
| C11 | C12 | CL | 119.9° | 120.0° |
| C12 | C11 | H6 | 120.3° | 120.1° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H10 | N1 | H11 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 0.6° | 0.1° |
| C4 | C3 | C2 | N2 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 179.3° | 179.8° |
| C3 | C4 | C5 | H3 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | N2 | H3 | 180.0° | 179.9° |
| C4 | C5 | N2 | C2 | 0.4° | 0.1° |
| C4 | C5 | N2 | C6 | 179.4° | 179.8° |
| C5 | C4 | C3 | H1 | 179.5° | 180.0° |
| C3 | C2 | N2 | C5 | 0.1° | 0.1° |
| C3 | C2 | N2 | C1 | 179.0° | 179.8° |
| C3 | C2 | C1 | N1 | 13.6° | 177.5° |
| C3 | C2 | N2 | C6 | 179.1° | 179.7° |
| C3 | C2 | C1 | O | 166.0° | 2.3° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C5 | N2 | C2 | C6 | 179.0° | 179.7° |
| C5 | N2 | C2 | C1 | 178.9° | 179.7° |
| C5 | N2 | C6 | C7 | 93.6° | 1.1° |
| N2 | C5 | C4 | H2 | 179.4° | 179.9° |
| C5 | N2 | C6 | H4 | 146.0° | 121.2° |
| C5 | N2 | C6 | H5 | 26.8° | 118.9° |
| N2 | C2 | C1 | N1 | 167.5° | 2.8° |
| N2 | C2 | C1 | O | 12.9° | 177.5° |
| C2 | N2 | C6 | C7 | 85.2° | 179.2° |
| N2 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | N2 | C5 | H3 | 179.6° | 180.0° |
| C2 | N2 | C6 | H4 | 35.2° | 59.2° |
| C2 | N2 | C6 | H5 | 154.4° | 60.8° |
| C2 | C1 | N1 | O | 179.6° | 179.7° |
| C1 | C2 | N2 | C6 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 0.7° | 0.2° |
| C2 | C1 | N1 | H10 | 179.6° | 174.8° |
| C2 | C1 | N1 | H11 | 0.4° | 5.3° |
| C1 | N1 | H10 | H11 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 1.1° | 97.9° |
| N2 | C6 | C7 | H4 | 120.4° | 120.0° |
| N2 | C6 | C7 | H5 | 120.4° | 120.0° |
| N2 | C6 | C7 | C12 | 179.8° | 81.8° |
| C6 | N2 | C5 | H3 | 0.6° | 0.3° |
| N2 | C6 | H4 | H5 | 118.8° | 120.0° |
| O | C1 | N1 | H10 | 0.0° | 5.0° |
| O | C1 | N1 | H11 | 180.0° | 175.0° |
| C9 | C8 | C7 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | H7 | 179.5° | 180.0° |
| C8 | C7 | C6 | C12 | 178.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C7 | C12 | C11 | 0.5° | 0.0° |
| C8 | C7 | C12 | CL | 179.5° | 180.0° |
| C8 | C7 | C6 | H4 | 121.5° | 142.1° |
| C8 | C7 | C6 | H5 | 119.3° | 22.1° |
| C7 | C8 | C9 | H8 | 179.7° | 179.7° |
| C6 | C7 | C12 | C11 | 179.2° | 179.7° |
| C6 | C7 | C12 | CL | 0.7° | 0.3° |
| C7 | C6 | H4 | H5 | 118.8° | 120.0° |
| C6 | C7 | C8 | H9 | 1.1° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C9 | C8 | H9 | 179.7° | 180.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.3° |
| C7 | C12 | C11 | CL | 179.9° | 180.0° |
| C12 | C7 | C6 | H4 | 59.8° | 38.2° |
| C12 | C7 | C6 | H5 | 59.4° | 158.2° |
| C7 | C12 | C11 | H6 | 179.6° | 180.0° |
| C12 | C7 | C8 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | CL | 179.6° | 179.7° |
| C11 | C10 | C9 | H8 | 179.6° | 180.0° |
| C12 | C11 | C10 | H7 | 179.9° | 179.7° |
| CL | C12 | C11 | H6 | 0.4° | 0.0° |
| H1 | C3 | C4 | H2 | 0.5° | 0.0° |
| H2 | C4 | C5 | H3 | 0.6° | 0.0° |
| H6 | C11 | C10 | H7 | 0.1° | 0.1° |
| H7 | C10 | C9 | H8 | 0.4° | 0.1° |
| H8 | C9 | C8 | H9 | 0.3° | 0.0° |
