Y55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.41Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C13 | O4 | sing | 1.34Å | 1.23Å | Aromatic |
| C10 | O4 | sing | 1.35Å | 1.24Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.35Å | |
| C8 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C9 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.47Å | 1.37Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.34Å | 1.39Å | |
| C5 | N | sing | 1.34Å | 1.38Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| N | O3 | sing | 1.42Å | 1.32Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 103.6° | 107.0° |
| C12 | C11 | C10 | 106.0° | 106.7° |
| C12 | C11 | H1 | 127.0° | 126.6° |
| C11 | C12 | H2 | 128.2° | 126.5° |
| C12 | C13 | O4 | 111.4° | 108.7° |
| C13 | C12 | H2 | 128.2° | 126.5° |
| C12 | C13 | H3 | 124.3° | 125.6° |
| C11 | C10 | O4 | 108.9° | 108.2° |
| C11 | C10 | C7 | 127.8° | 125.9° |
| C10 | C11 | H1 | 127.0° | 126.7° |
| C13 | O4 | C10 | 110.2° | 109.4° |
| O4 | C13 | H3 | 124.3° | 125.7° |
| O4 | C10 | C7 | 123.3° | 125.9° |
| C10 | C7 | C8 | 122.4° | 119.9° |
| C10 | C7 | C6 | 121.2° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | C6 | 116.4° | 120.1° |
| C7 | C8 | H7 | 119.3° | 120.0° |
| C8 | C9 | C3 | 121.5° | 120.0° |
| C9 | C8 | H7 | 119.4° | 119.9° |
| C8 | C9 | H8 | 119.2° | 120.0° |
| C7 | C6 | C2 | 123.5° | 119.5° |
| C7 | C6 | H6 | 118.3° | 120.2° |
| C9 | C3 | C2 | 118.7° | 120.7° |
| C9 | C3 | C4 | 117.8° | 121.3° |
| C3 | C9 | H8 | 119.3° | 120.1° |
| C6 | C2 | C3 | 118.6° | 119.6° |
| C6 | C2 | C1 | 120.0° | 120.8° |
| C2 | C6 | H6 | 118.2° | 120.2° |
| C2 | C3 | C4 | 123.5° | 117.9° |
| C3 | C2 | C1 | 121.4° | 119.6° |
| C3 | C4 | C5 | 114.0° | 117.4° |
| C3 | C4 | H4 | 108.3° | 108.0° |
| C3 | C4 | H5 | 108.3° | 107.9° |
| C2 | C1 | O1 | 122.8° | 118.9° |
| C2 | C1 | N | 117.5° | 122.2° |
| C4 | C5 | N | 115.2° | 119.8° |
| C4 | C5 | O2 | 124.3° | 120.2° |
| C5 | C4 | H4 | 108.3° | 108.0° |
| C5 | C4 | H5 | 108.3° | 107.6° |
| O1 | C1 | N | 119.7° | 118.9° |
| C1 | N | C5 | 128.1° | 123.2° |
| C1 | N | O3 | 119.9° | 118.4° |
| N | C5 | O2 | 120.4° | 120.1° |
| C5 | N | O3 | 111.9° | 118.4° |
| N | O3 | H9 | 109.5° | 114.0° |
| H4 | C4 | H5 | 109.5° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | O4 | 0.0° | 0.0° |
| C12 | C11 | C10 | O4 | 0.2° | 0.1° |
| C12 | C11 | C10 | C7 | 179.9° | 179.7° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | O4 | H3 | 180.0° | 179.9° |
| C12 | C13 | O4 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H1 | 179.9° | 180.0° |
| C11 | C10 | O4 | C13 | 0.2° | 0.1° |
| C11 | C10 | O4 | C7 | 179.7° | 179.7° |
| C11 | C10 | C7 | C8 | 15.3° | 0.3° |
| C11 | C10 | C7 | C6 | 165.1° | 179.7° |
| C10 | C11 | C12 | H2 | 179.9° | 180.0° |
| C13 | O4 | C10 | C7 | 179.9° | 179.8° |
| O4 | C13 | C12 | H2 | 180.0° | 180.0° |
| O4 | C10 | C7 | C8 | 164.3° | 179.9° |
| O4 | C10 | C7 | C6 | 15.3° | 0.1° |
| O4 | C10 | C11 | H1 | 179.8° | 180.0° |
| C10 | O4 | C13 | H3 | 179.8° | 180.0° |
| C10 | C7 | C8 | C6 | 179.6° | 180.0° |
| C10 | C7 | C8 | C9 | 179.9° | 180.0° |
| C10 | C7 | C6 | C2 | 179.9° | 180.0° |
| C7 | C10 | C11 | H1 | 0.2° | 0.3° |
| C10 | C7 | C6 | H6 | 0.1° | 0.0° |
| C10 | C7 | C8 | H7 | 0.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C3 | 0.2° | 0.0° |
| C8 | C7 | C6 | C2 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C3 | H8 | 180.0° | 180.0° |
| C8 | C9 | C3 | C2 | 0.2° | 0.0° |
| C8 | C9 | C3 | C4 | 180.0° | 179.9° |
| C7 | C6 | C2 | H6 | 180.0° | 180.0° |
| C7 | C6 | C2 | C3 | 0.2° | 0.0° |
| C7 | C6 | C2 | C1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C9 | C3 | C2 | C6 | 0.1° | 0.0° |
| C9 | C3 | C2 | C4 | 179.8° | 180.0° |
| C9 | C3 | C2 | C1 | 180.0° | 180.0° |
| C9 | C3 | C4 | C5 | 177.3° | 179.7° |
| C9 | C3 | C4 | H4 | 56.6° | 58.0° |
| C9 | C3 | C4 | H5 | 62.0° | 58.0° |
| C3 | C9 | C8 | H7 | 179.8° | 179.9° |
| C6 | C2 | C3 | C1 | 179.9° | 180.0° |
| C6 | C2 | C3 | C4 | 179.9° | 180.0° |
| C6 | C2 | C1 | O1 | 1.0° | 0.0° |
| C6 | C2 | C1 | N | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.3° |
| C3 | C2 | C1 | O1 | 178.8° | 180.0° |
| C3 | C2 | C1 | N | 1.1° | 0.0° |
| C2 | C3 | C4 | H4 | 123.2° | 122.0° |
| C2 | C3 | C4 | H5 | 118.2° | 122.0° |
| C3 | C2 | C6 | H6 | 179.8° | 180.0° |
| C2 | C3 | C9 | H8 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 120.7° | 122.2° |
| C3 | C4 | C5 | H5 | 120.7° | 121.8° |
| C3 | C4 | C5 | N | 4.1° | 0.5° |
| C3 | C4 | C5 | O2 | 175.7° | 180.0° |
| C3 | C4 | H4 | H5 | 117.9° | 116.2° |
| C4 | C3 | C9 | H8 | 0.1° | 0.0° |
| C2 | C1 | O1 | N | 180.0° | 180.0° |
| C2 | C1 | N | C5 | 1.1° | 0.3° |
| C2 | C1 | N | O3 | 179.8° | 180.0° |
| C1 | C2 | C6 | H6 | 0.1° | 0.0° |
| C4 | C5 | N | C1 | 3.8° | 0.5° |
| C4 | C5 | N | O2 | 179.9° | 179.5° |
| C4 | C5 | N | O3 | 177.3° | 179.8° |
| C5 | C4 | H4 | H5 | 117.9° | 115.9° |
| O1 | C1 | N | C5 | 179.0° | 179.7° |
| O1 | C1 | N | O3 | 0.2° | 0.0° |
| C1 | N | C5 | O3 | 178.8° | 179.7° |
| C1 | N | C5 | O2 | 176.0° | 180.0° |
| C1 | N | O3 | H9 | 177.7° | 180.0° |
| N | C5 | C4 | H4 | 124.8° | 121.7° |
| N | C5 | C4 | H5 | 116.6° | 122.4° |
| C5 | N | O3 | H9 | 1.3° | 0.3° |
| O2 | C5 | N | O3 | 2.8° | 0.3° |
| O2 | C5 | C4 | H4 | 55.1° | 57.8° |
| O2 | C5 | C4 | H5 | 63.6° | 58.1° |
| H1 | C11 | C12 | H2 | 0.1° | 0.0° |
| H2 | C12 | C13 | H3 | 0.0° | 0.1° |
| H7 | C8 | C9 | H8 | 0.2° | 0.0° |
