4GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | S2 | sing | 1.76Å | 1.71Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| S2 | SG | sing | 2.05Å | 2.05Å | |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| SG | CB | sing | 1.81Å | 1.81Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.36Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N5 | 120.3° | 120.9° |
| C4 | C3 | C2 | 117.9° | 119.0° |
| C4 | C3 | H3 | 121.0° | 120.5° |
| C3 | C4 | H4 | 119.9° | 119.6° |
| C4 | N5 | C6 | 122.3° | 121.9° |
| N5 | C4 | H4 | 119.8° | 119.5° |
| C3 | C2 | S2 | 119.4° | 120.8° |
| C3 | C2 | C1 | 121.3° | 118.3° |
| C2 | C3 | H3 | 121.1° | 120.5° |
| N5 | C6 | C1 | 119.7° | 120.9° |
| N5 | C6 | H6 | 120.1° | 119.6° |
| S2 | C2 | C1 | 119.3° | 120.9° |
| C2 | S2 | SG | 118.4° | 103.0° |
| C2 | C1 | C6 | 118.3° | 119.0° |
| C2 | C1 | H1 | 120.9° | 120.5° |
| S2 | SG | CB | 108.9° | 103.0° |
| C6 | C1 | H1 | 120.9° | 120.5° |
| C1 | C6 | H6 | 120.1° | 119.5° |
| O | C | CA | 119.1° | 120.0° |
| O | C | OXT | 123.0° | 120.0° |
| C | CA | CB | 111.4° | 109.4° |
| C | CA | N | 108.9° | 109.5° |
| C | CA | HA | 108.6° | 109.5° |
| CA | C | OXT | 117.8° | 120.0° |
| SG | CB | CA | 114.5° | 109.5° |
| SG | CB | HB2 | 108.2° | 109.5° |
| SG | CB | HB3 | 108.2° | 109.5° |
| CB | CA | N | 109.8° | 109.4° |
| CB | CA | HA | 108.6° | 109.4° |
| CA | CB | HB2 | 108.2° | 109.5° |
| CA | CB | HB3 | 108.2° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.1° |
| N | CA | HA | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 2.1° | 0.0° |
| C4 | C3 | C2 | S2 | 179.1° | 180.0° |
| C4 | C3 | C2 | C1 | 2.5° | 0.0° |
| N5 | C4 | C3 | C2 | 2.7° | 0.0° |
| C4 | N5 | C6 | C1 | 1.1° | 0.1° |
| N5 | C4 | C3 | H3 | 177.2° | 180.0° |
| C4 | N5 | C6 | H6 | 178.9° | 180.0° |
| C3 | C2 | S2 | C1 | 178.4° | 180.0° |
| C3 | C2 | S2 | SG | 158.8° | 0.0° |
| C3 | C2 | C1 | C6 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 178.5° | 179.9° |
| C2 | C3 | C4 | H4 | 177.3° | 180.0° |
| N5 | C6 | C1 | C2 | 0.8° | 0.1° |
| N5 | C6 | C1 | H6 | 180.0° | 179.9° |
| N5 | C6 | C1 | H1 | 179.2° | 179.9° |
| C6 | N5 | C4 | H4 | 177.9° | 180.0° |
| S2 | C2 | C1 | C6 | 179.9° | 180.0° |
| C2 | S2 | SG | CB | 63.3° | 85.0° |
| S2 | C2 | C1 | H1 | 0.1° | 0.1° |
| S2 | C2 | C3 | H3 | 0.9° | 0.0° |
| C1 | C2 | S2 | SG | 22.8° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 177.4° | 180.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| S2 | SG | CB | CA | 85.2° | 77.2° |
| S2 | SG | CB | HB2 | 35.5° | 42.8° |
| S2 | SG | CB | HB3 | 154.1° | 162.8° |
| O | C | CA | OXT | 177.6° | 179.9° |
| O | C | CA | CB | 78.9° | 100.0° |
| O | C | CA | N | 159.9° | 19.9° |
| O | C | CA | HA | 40.6° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | SG | 64.6° | 174.8° |
| C | CA | CB | N | 120.7° | 120.0° |
| C | CA | CB | HA | 119.6° | 120.0° |
| C | CA | N | HA | 118.7° | 120.1° |
| C | CA | N | H | 180.0° | 68.1° |
| C | CA | N | H2 | 60.0° | 167.9° |
| C | CA | CB | HB2 | 56.1° | 65.2° |
| C | CA | CB | HB3 | 174.6° | 54.8° |
| CA | C | OXT | HXT | 177.5° | 179.9° |
| SG | CB | CA | HB2 | 120.7° | 120.0° |
| SG | CB | CA | HB3 | 120.7° | 120.0° |
| SG | CB | CA | N | 174.7° | 65.2° |
| SG | CB | CA | HA | 55.0° | 54.8° |
| SG | CB | HB2 | HB3 | 117.7° | 120.0° |
| CB | CA | N | HA | 119.2° | 119.9° |
| CB | CA | N | H | 57.8° | 51.9° |
| CB | CA | N | H2 | 177.8° | 72.1° |
| CA | CB | HB2 | HB3 | 117.7° | 120.0° |
| CB | CA | C | OXT | 98.7° | 80.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB2 | 64.6° | 54.8° |
| N | CA | CB | HB3 | 54.0° | 174.8° |
| N | CA | C | OXT | 22.5° | 160.0° |
| H1 | C1 | C6 | H6 | 0.8° | 0.2° |
| H3 | C3 | C4 | H4 | 2.8° | 0.0° |
| H | N | CA | HA | 61.4° | 171.8° |
| H2 | N | CA | HA | 58.6° | 47.8° |
| HA | CA | CB | HB2 | 175.7° | 174.8° |
| HA | CA | CB | HB3 | 65.8° | 65.2° |
| HA | CA | C | OXT | 141.8° | 39.9° |
