5UB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C3 | sing | 1.47Å | 1.46Å | |
| C | N | sing | 1.36Å | 1.35Å | |
| C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C1 | sing | 1.36Å | 1.35Å | |
| C2 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C1 | N1 | doub | 1.30Å | 1.32Å | |
| C7 | N3 | sing | 1.33Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| N3 | C9 | doub | 1.29Å | 1.29Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | S | sing | 1.71Å | 1.72Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C3 | 123.9° | 121.4° |
| O | C | N | 121.2° | 121.4° |
| C5 | C4 | C3 | 116.8° | 118.7° |
| C4 | C5 | N2 | 124.3° | 121.5° |
| C5 | C4 | H1 | 121.6° | 120.7° |
| C4 | C5 | H2 | 117.8° | 119.2° |
| C4 | C3 | C | 121.2° | 122.9° |
| C4 | C3 | C2 | 120.2° | 118.9° |
| C3 | C4 | H1 | 121.6° | 120.7° |
| C5 | N2 | C6 | 119.3° | 122.6° |
| N2 | C5 | H2 | 117.9° | 119.3° |
| C3 | C | N | 114.9° | 117.2° |
| C | C3 | C2 | 118.6° | 118.2° |
| C | N | C1 | 122.9° | 120.5° |
| C | N | H4 | 118.6° | 119.7° |
| C3 | C2 | C6 | 118.8° | 118.5° |
| C3 | C2 | N1 | 122.5° | 119.1° |
| N2 | C6 | C2 | 120.6° | 119.8° |
| N2 | C6 | C7 | 116.1° | 120.1° |
| N | C1 | N1 | 125.2° | 123.5° |
| N | C1 | H3 | 117.4° | 118.3° |
| C1 | N | H4 | 118.6° | 119.7° |
| C6 | C2 | N1 | 118.8° | 122.4° |
| C2 | C6 | C7 | 123.1° | 120.1° |
| C2 | N1 | C1 | 115.9° | 121.5° |
| C6 | C7 | N3 | 116.6° | 123.0° |
| C6 | C7 | C8 | 128.3° | 123.0° |
| N1 | C1 | H3 | 117.4° | 118.3° |
| N3 | C7 | C8 | 115.0° | 114.0° |
| C7 | N3 | C9 | 109.4° | 117.1° |
| C7 | C8 | S | 110.2° | 107.8° |
| C7 | C8 | H6 | 124.9° | 126.1° |
| N3 | C9 | S | 115.4° | 110.6° |
| N3 | C9 | H5 | 122.3° | 124.7° |
| C8 | S | C9 | 90.1° | 90.4° |
| S | C8 | H6 | 124.9° | 126.1° |
| S | C9 | H5 | 122.3° | 124.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C3 | C4 | 2.9° | 0.1° |
| O | C | C3 | N | 179.0° | 179.6° |
| O | C | C3 | C2 | 178.1° | 179.9° |
| O | C | N | C1 | 178.6° | 179.9° |
| O | C | N | H4 | 1.4° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | N2 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | N2 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | N2 | 1.1° | 0.0° |
| C4 | C3 | C | C2 | 179.0° | 180.0° |
| C4 | C3 | C | N | 178.1° | 179.7° |
| C4 | C3 | C2 | C6 | 1.2° | 0.0° |
| C4 | C3 | C2 | N1 | 178.2° | 180.0° |
| C3 | C4 | C5 | H2 | 178.9° | 180.0° |
| C5 | N2 | C6 | C2 | 2.1° | 0.0° |
| C5 | N2 | C6 | C7 | 172.7° | 179.9° |
| N2 | C5 | C4 | H1 | 178.9° | 180.0° |
| C3 | C | N | C1 | 0.5° | 0.5° |
| C | C3 | C2 | C6 | 179.8° | 180.0° |
| C | C3 | C2 | N1 | 0.8° | 0.1° |
| C | C3 | C4 | H1 | 1.6° | 0.0° |
| C3 | C | N | H4 | 179.6° | 179.7° |
| N | C | C3 | C2 | 0.9° | 0.3° |
| C | N | C1 | H4 | 180.0° | 179.9° |
| C | N | C1 | N1 | 0.2° | 0.4° |
| C | N | C1 | H3 | 179.8° | 179.8° |
| C3 | C2 | C6 | N2 | 2.6° | 0.0° |
| C3 | C2 | C6 | N1 | 179.5° | 179.9° |
| C3 | C2 | C6 | C7 | 171.8° | 180.0° |
| C3 | C2 | N1 | C1 | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| N2 | C6 | C2 | C7 | 174.4° | 179.9° |
| N2 | C6 | C2 | N1 | 176.9° | 180.0° |
| N2 | C6 | C7 | N3 | 10.7° | 155.0° |
| N2 | C6 | C7 | C8 | 172.3° | 25.2° |
| C6 | N2 | C5 | H2 | 179.8° | 180.0° |
| N | C1 | N1 | C2 | 0.4° | 0.2° |
| N | C1 | N1 | H3 | 180.0° | 179.8° |
| C6 | C2 | N1 | C1 | 179.6° | 179.9° |
| C2 | C6 | C7 | N3 | 163.9° | 25.0° |
| C2 | C6 | C7 | C8 | 13.0° | 154.7° |
| N1 | C2 | C6 | C7 | 8.7° | 0.1° |
| C2 | N1 | C1 | H3 | 179.7° | 180.0° |
| C6 | C7 | N3 | C8 | 177.3° | 179.8° |
| C6 | C7 | N3 | C9 | 177.0° | 180.0° |
| C6 | C7 | C8 | S | 176.6° | 179.9° |
| C6 | C7 | C8 | H6 | 3.4° | 0.1° |
| N1 | C1 | N | H4 | 179.8° | 179.7° |
| N3 | C7 | C8 | S | 0.4° | 0.4° |
| C7 | N3 | C9 | S | 0.2° | 0.0° |
| C7 | N3 | C9 | H5 | 179.8° | 180.0° |
| N3 | C7 | C8 | H6 | 179.6° | 179.7° |
| C8 | C7 | N3 | C9 | 0.3° | 0.2° |
| C7 | C8 | S | H6 | 180.0° | 179.9° |
| C7 | C8 | S | C9 | 0.2° | 0.3° |
| N3 | C9 | S | C8 | 0.0° | 0.2° |
| N3 | C9 | S | H5 | 180.0° | 180.0° |
| C8 | S | C9 | H5 | 180.0° | 179.8° |
| C9 | S | C8 | H6 | 179.8° | 179.8° |
| H1 | C4 | C5 | H2 | 1.1° | 0.0° |
| H3 | C1 | N | H4 | 0.2° | 0.1° |
