R8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.28Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | sing | 1.34Å | 1.27Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.46Å | 1.47Å | |
| N | C5 | sing | 1.35Å | 1.34Å | |
| O2 | C5 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | S | sing | 1.76Å | 1.62Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| S | C9 | sing | 1.71Å | 1.63Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.32Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C3 | 117.6° | 120.0° |
| O | C4 | O1 | 125.2° | 120.0° |
| C | C1 | N | 113.0° | 109.5° |
| C | C1 | H9 | 108.6° | 109.6° |
| C | C1 | H10 | 108.6° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | N | C2 | 115.1° | 120.0° |
| C1 | N | C5 | 116.7° | 120.0° |
| N | C1 | H9 | 108.6° | 109.5° |
| N | C1 | H10 | 108.6° | 109.5° |
| C3 | C4 | O1 | 117.0° | 120.0° |
| C4 | C3 | C2 | 107.0° | 109.5° |
| C4 | C3 | H6 | 110.1° | 109.5° |
| C4 | C3 | H7 | 110.1° | 109.4° |
| C4 | O1 | H8 | 109.5° | 117.0° |
| C3 | C2 | N | 112.3° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.4° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 110.1° | 109.5° |
| C2 | C3 | H7 | 110.1° | 109.4° |
| C2 | N | C5 | 128.2° | 120.0° |
| N | C2 | H4 | 108.8° | 109.5° |
| N | C2 | H5 | 108.8° | 109.5° |
| N | C5 | O2 | 121.5° | 120.0° |
| N | C5 | C6 | 122.5° | 120.0° |
| O2 | C5 | C6 | 116.0° | 120.0° |
| C5 | C6 | S | 130.9° | 125.5° |
| C5 | C6 | C7 | 116.5° | 125.4° |
| S | C6 | C7 | 112.2° | 109.1° |
| C6 | S | C9 | 92.2° | 91.6° |
| C6 | C7 | C8 | 110.2° | 113.3° |
| C6 | C7 | H1 | 124.9° | 123.4° |
| S | C9 | C8 | 114.6° | 110.9° |
| S | C9 | H3 | 122.7° | 124.5° |
| C7 | C8 | C9 | 110.7° | 115.1° |
| C8 | C7 | H1 | 124.9° | 123.3° |
| C7 | C8 | H2 | 124.6° | 122.5° |
| C9 | C8 | H2 | 124.6° | 122.4° |
| C8 | C9 | H3 | 122.7° | 124.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C3 | O1 | 175.6° | 179.7° |
| O | C4 | C3 | C2 | 101.8° | 0.3° |
| O | C4 | C3 | H6 | 17.8° | 119.8° |
| O | C4 | C3 | H7 | 138.6° | 120.3° |
| O | C4 | O1 | H8 | 0.0° | 0.2° |
| C | C1 | N | H9 | 120.5° | 120.1° |
| C | C1 | N | H10 | 120.5° | 120.0° |
| C | C1 | N | C2 | 100.9° | 97.6° |
| C | C1 | N | C5 | 79.5° | 82.4° |
| C | C1 | H9 | H10 | 118.4° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 63.1° | 90.0° |
| C1 | N | C2 | C5 | 179.5° | 180.0° |
| C1 | N | C5 | O2 | 0.2° | 177.6° |
| C1 | N | C5 | C6 | 177.9° | 2.6° |
| C1 | N | C2 | H4 | 176.5° | 30.0° |
| C1 | N | C2 | H5 | 57.4° | 150.0° |
| N | C1 | H9 | H10 | 118.4° | 119.9° |
| N | C1 | C | H11 | 180.0° | 60.1° |
| N | C1 | C | H12 | 60.0° | 180.0° |
| N | C1 | C | H13 | 60.0° | 60.0° |
| C4 | C3 | C2 | H6 | 119.6° | 120.1° |
| C4 | C3 | C2 | H7 | 119.6° | 120.0° |
| C4 | C3 | C2 | N | 165.0° | 180.0° |
| C4 | C3 | C2 | H4 | 74.6° | 60.0° |
| C4 | C3 | C2 | H5 | 44.5° | 59.9° |
| C4 | C3 | H6 | H7 | 121.2° | 120.0° |
| C3 | C4 | O1 | H8 | 175.2° | 180.0° |
| O1 | C4 | C3 | C2 | 73.8° | 180.0° |
| O1 | C4 | C3 | H6 | 166.6° | 60.0° |
| O1 | C4 | C3 | H7 | 45.8° | 60.0° |
| C3 | C2 | N | H4 | 120.4° | 120.0° |
| C3 | C2 | N | H5 | 120.4° | 120.0° |
| C3 | C2 | N | C5 | 116.5° | 90.0° |
| C3 | C2 | H4 | H5 | 118.7° | 120.0° |
| C2 | C3 | H6 | H7 | 121.1° | 120.0° |
| C2 | N | C5 | O2 | 179.8° | 2.5° |
| C2 | N | C5 | C6 | 1.6° | 177.4° |
| N | C2 | H4 | H5 | 118.7° | 120.0° |
| N | C2 | C3 | H6 | 45.4° | 59.9° |
| N | C2 | C3 | H7 | 75.4° | 60.0° |
| C2 | N | C1 | H9 | 138.6° | 22.5° |
| C2 | N | C1 | H10 | 19.6° | 142.4° |
| N | C5 | O2 | C6 | 178.3° | 179.9° |
| N | C5 | C6 | S | 1.8° | 8.1° |
| N | C5 | C6 | C7 | 173.4° | 172.2° |
| C5 | N | C2 | H4 | 3.9° | 150.0° |
| C5 | N | C2 | H5 | 123.1° | 30.0° |
| C5 | N | C1 | H9 | 41.0° | 157.5° |
| C5 | N | C1 | H10 | 160.0° | 37.6° |
| O2 | C5 | C6 | S | 176.4° | 172.1° |
| O2 | C5 | C6 | C7 | 4.8° | 7.6° |
| C5 | C6 | S | C7 | 171.9° | 179.7° |
| C5 | C6 | S | C9 | 169.2° | 180.0° |
| C5 | C6 | C7 | C8 | 170.6° | 179.9° |
| C5 | C6 | C7 | H1 | 9.4° | 0.1° |
| S | C6 | C7 | C8 | 2.5° | 0.2° |
| C6 | S | C9 | C8 | 2.2° | 0.3° |
| S | C6 | C7 | H1 | 177.4° | 179.8° |
| C6 | S | C9 | H3 | 177.8° | 179.9° |
| C7 | C6 | S | C9 | 2.7° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | H2 | 179.1° | 180.0° |
| S | C9 | C8 | C7 | 1.1° | 0.2° |
| S | C9 | C8 | H3 | 180.0° | 179.8° |
| S | C9 | C8 | H2 | 178.9° | 179.8° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 178.9° | 180.0° |
| C9 | C8 | C7 | H1 | 179.0° | 180.0° |
| H1 | C7 | C8 | H2 | 0.9° | 0.0° |
| H2 | C8 | C9 | H3 | 1.1° | 0.0° |
| H4 | C2 | C3 | H6 | 165.8° | 60.0° |
| H4 | C2 | C3 | H7 | 45.0° | NaN° |
| H5 | C2 | C3 | H6 | 75.0° | 180.0° |
| H5 | C2 | C3 | H7 | 164.2° | 60.0° |
| H9 | C1 | C | H11 | 59.5° | 60.0° |
| H9 | C1 | C | H12 | 60.5° | 60.0° |
| H9 | C1 | C | H13 | 179.5° | 180.0° |
| H10 | C1 | C | H11 | 59.5° | 180.0° |
| H10 | C1 | C | H12 | 179.5° | 60.0° |
| H10 | C1 | C | H13 | 60.5° | 60.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
