UAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | doub | 1.21Å | 1.23Å | |
| N1 | C11 | doub | 1.30Å | 1.26Å | |
| C12 | C11 | sing | 1.49Å | 1.48Å | |
| C12 | N | sing | 1.34Å | 1.38Å | |
| C11 | C10 | sing | 1.48Å | 1.44Å | |
| N | C | sing | 1.34Å | 1.37Å | |
| C10 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.43Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C11 | 125.2° | 120.2° |
| O1 | C12 | N | 120.3° | 120.1° |
| N1 | C11 | C12 | 125.9° | 120.9° |
| N1 | C11 | C10 | 119.3° | 120.9° |
| C11 | N1 | H3 | 112.0° | 120.0° |
| C11 | C12 | N | 114.4° | 119.7° |
| C12 | C11 | C10 | 114.8° | 118.3° |
| C12 | N | C | 124.9° | 122.6° |
| C12 | N | H7 | 117.5° | 118.7° |
| C11 | C10 | C1 | 121.6° | 118.9° |
| C11 | C10 | S | 126.9° | 131.2° |
| N | C | C1 | 113.3° | 122.2° |
| N | C | O | 120.5° | 118.9° |
| C | N | H7 | 117.5° | 118.7° |
| C1 | C10 | S | 111.2° | 109.9° |
| C10 | C1 | C | 121.7° | 118.3° |
| C10 | C1 | C2 | 112.3° | 112.7° |
| C10 | S | C3 | 91.6° | 91.4° |
| C1 | C | O | 126.2° | 118.9° |
| C | C1 | C2 | 125.9° | 129.0° |
| C1 | C2 | C3 | 114.0° | 115.7° |
| C1 | C2 | H8 | 123.0° | 122.1° |
| S | C3 | C2 | 110.9° | 110.3° |
| S | C3 | C4 | 122.4° | 124.9° |
| C2 | C3 | C4 | 126.7° | 124.9° |
| C3 | C2 | H8 | 123.0° | 122.2° |
| C3 | C4 | C9 | 121.2° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C9 | C8 | 120.4° | 119.8° |
| C9 | C4 | C5 | 118.7° | 119.7° |
| C4 | C9 | H6 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C9 | C8 | H5 | 119.9° | 119.9° |
| C8 | C9 | H6 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.3° |
| C8 | C7 | H4 | 120.1° | 119.8° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C7 | C6 | H2 | 119.8° | 119.9° |
| C6 | C7 | H4 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C11 | N1 | 22.8° | 0.1° |
| O1 | C12 | C11 | N | 178.0° | 179.9° |
| O1 | C12 | C11 | C10 | 154.5° | 180.0° |
| O1 | C12 | N | C | 140.3° | 180.0° |
| O1 | C12 | N | H7 | 39.8° | 0.0° |
| N1 | C11 | C12 | C10 | 177.2° | 179.9° |
| N1 | C11 | C12 | N | 159.3° | 180.0° |
| N1 | C11 | C10 | C1 | 177.9° | 180.0° |
| N1 | C11 | C10 | S | 4.9° | 0.2° |
| C11 | C12 | N | C | 37.8° | 0.0° |
| C12 | C11 | C10 | C1 | 0.4° | 0.1° |
| C12 | C11 | C10 | S | 172.5° | 179.7° |
| C12 | C11 | N1 | H3 | 177.1° | 180.0° |
| C11 | C12 | N | H7 | 142.1° | 180.0° |
| N | C12 | C11 | C10 | 23.5° | 0.1° |
| C12 | N | C | H7 | 180.0° | 180.0° |
| C12 | N | C | C1 | 24.3° | 0.0° |
| C12 | N | C | O | 158.5° | 180.0° |
| C11 | C10 | C1 | S | 173.9° | 179.8° |
| C11 | C10 | C1 | C | 13.3° | 0.0° |
| C11 | C10 | C1 | C2 | 170.9° | 179.8° |
| C11 | C10 | S | C3 | 171.2° | 179.8° |
| C10 | C11 | N1 | H3 | 0.0° | 0.1° |
| N | C | C1 | C10 | 2.7° | 0.0° |
| N | C | C1 | O | 177.1° | 179.9° |
| N | C | C1 | C2 | 177.9° | 179.7° |
| C10 | C1 | C | C2 | 175.2° | 179.7° |
| C10 | C1 | C | O | 174.4° | 179.9° |
| C1 | C10 | S | C3 | 2.3° | 0.0° |
| C10 | C1 | C2 | C3 | 2.4° | 0.1° |
| C10 | C1 | C2 | H8 | 177.6° | 180.0° |
| S | C10 | C1 | C | 172.8° | 179.8° |
| S | C10 | C1 | C2 | 3.1° | 0.1° |
| C10 | S | C3 | C2 | 1.0° | 0.0° |
| C10 | S | C3 | C4 | 178.9° | 179.9° |
| C | C1 | C2 | C3 | 173.2° | 179.8° |
| C1 | C | N | H7 | 155.7° | 180.0° |
| C | C1 | C2 | H8 | 6.8° | 0.3° |
| O | C | C1 | C2 | 0.8° | 0.3° |
| O | C | N | H7 | 21.6° | 0.1° |
| C1 | C2 | C3 | S | 0.6° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| S | C3 | C2 | C4 | 179.9° | 179.9° |
| S | C3 | C4 | C9 | 8.5° | 179.7° |
| S | C3 | C4 | C5 | 174.6° | 0.1° |
| S | C3 | C2 | H8 | 179.4° | 179.9° |
| C2 | C3 | C4 | C9 | 171.5° | 0.3° |
| C2 | C3 | C4 | C5 | 5.4° | 180.0° |
| C3 | C4 | C9 | C5 | 177.0° | 179.7° |
| C3 | C4 | C9 | C8 | 176.2° | 179.7° |
| C3 | C4 | C5 | C6 | 175.7° | 179.7° |
| C3 | C4 | C5 | H1 | 4.3° | 0.4° |
| C3 | C4 | C9 | H6 | 3.8° | 0.2° |
| C4 | C3 | C2 | H8 | 0.5° | 0.1° |
| C4 | C9 | C8 | H6 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| C9 | C4 | C5 | C6 | 1.3° | 0.0° |
| C9 | C4 | C5 | H1 | 178.7° | 179.9° |
| C4 | C9 | C8 | H5 | 179.8° | 179.9° |
| C8 | C9 | C4 | C5 | 0.7° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.6° | 0.0° |
| C9 | C8 | C7 | H4 | 179.3° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | H2 | 179.1° | 179.9° |
| C5 | C4 | C9 | H6 | 179.2° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.1° | 179.9° |
| C6 | C7 | C8 | H5 | 179.4° | 179.9° |
| H1 | C5 | C6 | H2 | 0.9° | 0.0° |
| H2 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.7° | 0.0° |
| H5 | C8 | C9 | H6 | 0.2° | 0.1° |
