UJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.21Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CB | S | sing | 1.81Å | 1.80Å | |
| S | C2 | sing | 1.76Å | 1.75Å | |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | I | sing | 2.09Å | 2.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CB | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 121.9° | 120.0° |
| O | C | H3 | 119.0° | 120.0° |
| C | CA | N | 111.5° | 109.5° |
| C | CA | CB | 107.5° | 109.5° |
| CA | C | H3 | 119.0° | 120.0° |
| C | CA | HA | 109.3° | 109.5° |
| N | CA | CB | 109.5° | 109.4° |
| N | CA | HA | 109.9° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 110.9° |
| CA | CB | S | 112.3° | 109.5° |
| CB | CA | HA | 109.1° | 109.5° |
| CA | CB | H8 | 108.7° | 109.5° |
| CA | CB | H9 | 108.7° | 109.4° |
| CB | S | C2 | 105.1° | 100.0° |
| S | CB | H8 | 108.8° | 109.5° |
| S | CB | H9 | 108.8° | 109.5° |
| S | C2 | N1 | 118.4° | 119.2° |
| S | C2 | N2 | 114.0° | 119.3° |
| C2 | N1 | C3 | 115.5° | 120.8° |
| N1 | C2 | N2 | 127.6° | 121.5° |
| N1 | C3 | C4 | 122.2° | 119.2° |
| N1 | C3 | H4 | 118.9° | 120.4° |
| C2 | N2 | C5 | 115.4° | 120.8° |
| C3 | C4 | C5 | 116.9° | 118.5° |
| C3 | C4 | I | 121.9° | 120.7° |
| C4 | C3 | H4 | 118.9° | 120.4° |
| N2 | C5 | C4 | 122.4° | 119.2° |
| N2 | C5 | H1 | 118.8° | 120.4° |
| C5 | C4 | I | 121.2° | 120.7° |
| C4 | C5 | H1 | 118.8° | 120.4° |
| H | N | H2 | 109.5° | 111.0° |
| H8 | CB | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | H3 | 180.0° | 179.9° |
| O | C | CA | N | 30.2° | 0.0° |
| O | C | CA | CB | 89.9° | 120.0° |
| O | C | CA | HA | 151.8° | 120.0° |
| C | CA | N | CB | 118.9° | 120.0° |
| C | CA | N | HA | 121.3° | 120.0° |
| C | CA | CB | HA | 118.4° | 120.1° |
| C | CA | CB | S | 150.2° | 180.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.1° |
| C | CA | CB | H8 | 89.4° | 60.0° |
| C | CA | CB | H9 | 29.7° | 60.0° |
| N | CA | CB | HA | 120.3° | 120.0° |
| N | CA | CB | S | 88.5° | 60.0° |
| N | CA | C | H3 | 149.9° | 179.9° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | H8 | 31.9° | 60.0° |
| N | CA | CB | H9 | 151.1° | 180.0° |
| CA | CB | S | H8 | 120.4° | 120.0° |
| CA | CB | S | H9 | 120.4° | 120.0° |
| CA | CB | S | C2 | 75.6° | 180.0° |
| CB | CA | C | H3 | 90.1° | 60.0° |
| CB | CA | N | H | 61.1° | 60.0° |
| CB | CA | N | H2 | 178.9° | 63.9° |
| CA | CB | H8 | H9 | 118.7° | 120.0° |
| CB | S | C2 | N1 | 3.8° | 180.0° |
| CB | S | C2 | N2 | 176.3° | 0.0° |
| S | CB | CA | HA | 31.8° | 60.0° |
| S | CB | H8 | H9 | 118.7° | 120.0° |
| S | C2 | N1 | N2 | 179.9° | 180.0° |
| S | C2 | N1 | C3 | 179.9° | 180.0° |
| S | C2 | N2 | C5 | 179.9° | 180.0° |
| C2 | S | CB | H8 | 164.0° | 60.0° |
| C2 | S | CB | H9 | 44.9° | 60.0° |
| C2 | N1 | C3 | C4 | 0.1° | 0.1° |
| N1 | C2 | N2 | C5 | 0.0° | 0.0° |
| C2 | N1 | C3 | H4 | 179.9° | 180.0° |
| C3 | N1 | C2 | N2 | 0.1° | 0.1° |
| N1 | C3 | C4 | H4 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 0.1° | 0.0° |
| N1 | C3 | C4 | I | 179.9° | 180.0° |
| C2 | N2 | C5 | C4 | 0.1° | 0.0° |
| C2 | N2 | C5 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | N2 | 0.0° | 0.0° |
| C3 | C4 | C5 | I | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| N2 | C5 | C4 | H1 | 180.0° | 179.9° |
| N2 | C5 | C4 | I | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| I | C4 | C5 | H1 | 0.1° | 0.1° |
| I | C4 | C3 | H4 | 0.1° | 0.1° |
| H3 | C | CA | HA | 28.2° | 60.0° |
| HA | CA | N | H | 58.7° | 179.9° |
| HA | CA | N | H2 | 61.3° | 56.0° |
| HA | CA | CB | H8 | 152.2° | 180.0° |
| HA | CA | CB | H9 | 88.6° | 60.0° |
