Y4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.42Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C9 | doub | 1.21Å | 1.26Å | |
| S | C | sing | 1.76Å | 1.75Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.69Å | |
| C11 | N | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | C | 110.4° | 106.4° |
| O2 | S | O | 120.9° | 123.2° |
| O2 | S | N | 106.2° | 106.4° |
| C4 | C5 | C | 118.9° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C5 | C | S | 119.7° | 120.0° |
| C5 | C | C1 | 120.9° | 120.0° |
| C | C5 | H5 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| O1 | C9 | C8 | 120.6° | 120.0° |
| O1 | C9 | C10 | 120.4° | 120.0° |
| C | S | O | 108.0° | 106.4° |
| C | S | N | 103.7° | 107.2° |
| S | C | C1 | 119.1° | 120.0° |
| O | S | N | 106.2° | 106.4° |
| S | N | C11 | 125.8° | 124.8° |
| S | N | C6 | 125.6° | 124.8° |
| N | C11 | C8 | 109.0° | 108.2° |
| C11 | N | C6 | 108.4° | 110.4° |
| N | C11 | H11 | 125.5° | 125.9° |
| C11 | C8 | C9 | 125.9° | 127.0° |
| C11 | C8 | C7 | 106.4° | 105.9° |
| C8 | C11 | H11 | 125.5° | 126.0° |
| C | C1 | C2 | 119.0° | 120.0° |
| C | C1 | H1 | 120.5° | 120.0° |
| N | C6 | C7 | 108.7° | 109.2° |
| N | C6 | H6 | 125.7° | 125.4° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.0° |
| C9 | C8 | C7 | 127.7° | 127.1° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C8 | C7 | C6 | 107.6° | 106.4° |
| C8 | C7 | H7 | 126.2° | 126.8° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C7 | C6 | H6 | 125.6° | 125.4° |
| C6 | C7 | H7 | 126.2° | 126.8° |
| H8 | C10 | H9 | 109.4° | 109.4° |
| H8 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | C | C5 | 25.1° | 23.5° |
| O2 | S | C | O | 134.2° | 132.9° |
| O2 | S | C | N | 113.4° | 113.5° |
| O2 | S | O | N | 120.9° | 122.9° |
| O2 | S | N | C11 | 30.5° | 156.5° |
| O2 | S | C | C1 | 160.2° | 155.9° |
| O2 | S | N | C6 | 156.0° | 23.1° |
| C4 | C5 | C | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C | S | 173.6° | 179.9° |
| C4 | C5 | C | C1 | 1.0° | 0.5° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H3 | 179.0° | 179.9° |
| C | C5 | C4 | C3 | 0.5° | 0.2° |
| C5 | C | S | C1 | 174.7° | 179.4° |
| C5 | C | S | O | 159.3° | 156.5° |
| C5 | C | S | N | 88.3° | 90.0° |
| C5 | C | C1 | C2 | 1.8° | 0.6° |
| C5 | C | C1 | H1 | 178.2° | 179.7° |
| C | C5 | C4 | H4 | 179.5° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| O1 | C9 | C8 | C11 | 7.6° | 0.0° |
| O1 | C9 | C8 | C10 | 174.3° | 180.0° |
| O1 | C9 | C8 | C7 | 169.7° | 180.0° |
| O1 | C9 | C10 | H8 | 0.0° | 90.0° |
| O1 | C9 | C10 | H9 | 120.0° | 150.0° |
| O1 | C9 | C10 | H10 | 120.0° | 30.0° |
| C | S | O | N | 110.7° | 114.1° |
| C | S | N | C11 | 85.9° | 90.0° |
| C | S | N | C6 | 87.6° | 90.4° |
| S | C | C1 | C2 | 172.8° | 180.0° |
| S | C | C1 | H1 | 7.2° | 0.3° |
| S | C | C5 | H5 | 6.4° | 0.3° |
| O | S | N | C11 | 160.4° | 23.5° |
| O | S | C | C1 | 26.0° | 22.9° |
| O | S | N | C6 | 26.1° | 156.0° |
| S | N | C11 | C6 | 174.5° | 179.6° |
| S | N | C11 | C8 | 173.3° | 180.0° |
| N | S | C | C1 | 86.3° | 90.6° |
| S | N | C6 | C7 | 174.1° | 180.0° |
| S | N | C6 | H6 | 5.9° | 0.2° |
| S | N | C11 | H11 | 6.6° | 0.3° |
| N | C11 | C8 | H11 | 180.0° | 179.7° |
| N | C11 | C8 | C9 | 179.2° | 179.7° |
| N | C11 | C8 | C7 | 1.4° | 0.2° |
| C11 | N | C6 | C7 | 0.4° | 0.4° |
| C11 | N | C6 | H6 | 179.6° | 179.9° |
| C8 | C11 | N | C6 | 1.1° | 0.4° |
| C11 | C8 | C9 | C7 | 177.4° | 179.9° |
| C11 | C8 | C9 | C10 | 178.1° | 179.9° |
| C11 | C8 | C7 | C6 | 1.1° | 0.1° |
| C11 | C8 | C7 | H7 | 178.9° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 178.8° | 179.7° |
| C1 | C | C5 | H5 | 179.0° | 179.7° |
| N | C6 | C7 | C8 | 0.4° | 0.3° |
| N | C6 | C7 | H6 | 180.0° | 179.7° |
| N | C6 | C7 | H7 | 179.5° | 179.8° |
| C6 | N | C11 | H11 | 178.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C9 | C8 | C7 | H7 | 1.1° | 0.1° |
| C8 | C9 | C10 | H8 | 174.3° | 90.0° |
| C8 | C9 | C10 | H9 | 54.3° | 29.9° |
| C8 | C9 | C10 | H10 | 65.7° | 150.0° |
| C9 | C8 | C11 | H11 | 0.8° | 0.1° |
| C10 | C9 | C8 | C7 | 4.5° | 0.0° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 120.0° |
| C9 | C10 | H9 | H10 | 120.0° | 120.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C8 | C11 | H11 | 178.7° | 179.9° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 1.2° | 0.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
