1UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.45Å | 1.45Å | |
| O | C1 | sing | 1.35Å | 1.34Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C10 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.75Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | N1 | sing | 1.38Å | 1.38Å | |
| C6 | N | doub | 1.29Å | 1.31Å | Aromatic |
| C5 | N | sing | 1.34Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.1° | 117.0° |
| O | C | H8 | 109.5° | 109.4° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C1 | O1 | 123.3° | 120.0° |
| O | C1 | C2 | 112.3° | 120.0° |
| O1 | C1 | C2 | 124.4° | 120.0° |
| C1 | C2 | C10 | 119.7° | 120.2° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C2 | C10 | C9 | 118.8° | 120.0° |
| C10 | C2 | C3 | 119.5° | 119.6° |
| C2 | C10 | H7 | 120.6° | 120.0° |
| C10 | C9 | S | 128.2° | 131.2° |
| C10 | C9 | C5 | 121.9° | 120.4° |
| C9 | C10 | H7 | 120.6° | 120.0° |
| C9 | S | C6 | 88.3° | 90.4° |
| S | C9 | C5 | 109.9° | 108.4° |
| S | C6 | N1 | 123.2° | 124.9° |
| S | C6 | N | 117.0° | 110.3° |
| O2 | C7 | C8 | 121.9° | 120.0° |
| O2 | C7 | N1 | 122.8° | 120.0° |
| C2 | C3 | C4 | 121.5° | 120.6° |
| C2 | C3 | H6 | 119.3° | 119.7° |
| C9 | C5 | N | 115.2° | 112.8° |
| C9 | C5 | C4 | 118.9° | 118.6° |
| C8 | C7 | N1 | 115.3° | 120.0° |
| C7 | C8 | H1 | 109.5° | 109.5° |
| C7 | C8 | H2 | 109.5° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | N1 | C6 | 126.7° | 120.0° |
| C7 | N1 | H4 | 116.6° | 120.0° |
| N1 | C6 | N | 119.8° | 124.9° |
| C6 | N1 | H4 | 116.6° | 120.0° |
| C6 | N | C5 | 109.6° | 118.2° |
| N | C5 | C4 | 125.9° | 128.6° |
| C5 | C4 | C3 | 119.4° | 120.8° |
| C5 | C4 | H5 | 120.3° | 119.6° |
| C3 | C4 | H5 | 120.3° | 119.7° |
| C4 | C3 | H6 | 119.2° | 119.7° |
| H1 | C8 | H2 | 109.4° | 109.6° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | O1 | 7.6° | 0.0° |
| C | O | C1 | C2 | 173.6° | 180.0° |
| O | C | H8 | H9 | 120.0° | 119.9° |
| O | C | H8 | H10 | 120.0° | 120.1° |
| O | C | H9 | H10 | 120.0° | 120.1° |
| O | C1 | O1 | C2 | 178.6° | 180.0° |
| O | C1 | C2 | C10 | 3.5° | 180.0° |
| O | C1 | C2 | C3 | 172.5° | 0.4° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| O1 | C1 | C2 | C10 | 175.2° | 0.0° |
| O1 | C1 | C2 | C3 | 8.8° | 179.6° |
| C1 | C2 | C10 | C3 | 176.0° | 179.6° |
| C1 | C2 | C10 | C9 | 175.3° | 180.0° |
| C1 | C2 | C3 | C4 | 174.8° | 179.9° |
| C1 | C2 | C3 | H6 | 5.2° | 0.2° |
| C1 | C2 | C10 | H7 | 4.7° | 0.4° |
| C2 | C10 | C9 | H7 | 180.0° | 179.6° |
| C2 | C10 | C9 | S | 179.4° | 179.9° |
| C2 | C10 | C9 | C5 | 0.4° | 0.4° |
| C10 | C2 | C3 | C4 | 1.2° | 0.2° |
| C10 | C2 | C3 | H6 | 178.8° | 179.8° |
| C10 | C9 | S | C5 | 179.1° | 179.8° |
| C10 | C9 | S | C6 | 178.7° | 180.0° |
| C9 | C10 | C2 | C3 | 0.7° | 0.4° |
| C10 | C9 | C5 | N | 178.6° | 179.9° |
| C10 | C9 | C5 | C4 | 1.0° | 0.1° |
| C9 | S | C6 | N1 | 179.4° | 180.0° |
| C9 | S | C6 | N | 0.2° | 0.3° |
| S | C9 | C5 | N | 0.6° | 0.1° |
| S | C9 | C5 | C4 | 179.8° | 179.9° |
| S | C9 | C10 | H7 | 0.6° | 0.3° |
| C6 | S | C9 | C5 | 0.4° | 0.2° |
| S | C6 | N1 | C7 | 3.7° | 179.7° |
| S | C6 | N1 | N | 179.5° | 179.7° |
| S | C6 | N | C5 | 0.1° | 0.3° |
| S | C6 | N1 | H4 | 176.3° | 0.2° |
| O2 | C7 | C8 | N1 | 179.5° | 179.7° |
| O2 | C7 | N1 | C6 | 7.7° | 0.0° |
| O2 | C7 | C8 | H1 | 0.0° | 90.0° |
| O2 | C7 | C8 | H2 | 120.0° | 149.9° |
| O2 | C7 | C8 | H3 | 120.0° | 30.0° |
| O2 | C7 | N1 | H4 | 172.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 179.5° | 179.9° |
| C3 | C2 | C10 | H7 | 179.3° | 180.0° |
| C9 | C5 | N | C6 | 0.5° | 0.1° |
| C9 | C5 | N | C4 | 179.6° | 180.0° |
| C9 | C5 | C4 | C3 | 0.6° | 0.1° |
| C9 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C9 | C10 | H7 | 179.6° | 180.0° |
| C8 | C7 | N1 | C6 | 172.9° | 179.7° |
| C7 | C8 | H1 | H2 | 120.0° | 120.0° |
| C7 | C8 | H1 | H3 | 120.0° | 119.9° |
| C7 | C8 | H2 | H3 | 120.0° | 119.9° |
| C8 | C7 | N1 | H4 | 7.1° | 0.4° |
| C7 | N1 | C6 | H4 | 180.0° | 179.9° |
| C7 | N1 | C6 | N | 176.7° | 0.0° |
| N1 | C7 | C8 | H1 | 179.5° | 89.7° |
| N1 | C7 | C8 | H2 | 60.5° | 30.4° |
| N1 | C7 | C8 | H3 | 59.5° | 150.3° |
| N1 | C6 | N | C5 | 179.7° | 180.0° |
| C6 | N | C5 | C4 | 179.9° | 179.9° |
| N | C6 | N1 | H4 | 3.3° | 179.9° |
| N | C5 | C4 | C3 | 179.0° | 179.9° |
| N | C5 | C4 | H5 | 1.0° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H6 | 179.5° | 180.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H5 | C4 | C3 | H6 | 0.5° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
