GQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | doub | 1.22Å | 1.24Å | |
| O3 | C4 | sing | 1.35Å | 1.24Å | |
| C4 | C3 | sing | 1.48Å | 1.51Å | |
| C3 | N2 | doub | 1.29Å | 1.26Å | |
| N2 | O1 | sing | 1.42Å | 1.40Å | |
| O1 | S1 | sing | 1.52Å | 1.65Å | |
| S1 | CB | sing | 1.81Å | 1.82Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | O4 | doub | 1.21Å | 1.26Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C | OXT | sing | 1.34Å | 110.62Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | O3 | 126.9° | 120.0° |
| O2 | C4 | C3 | 116.2° | 120.0° |
| O3 | C4 | C3 | 116.8° | 120.0° |
| C4 | O3 | H11 | 109.5° | 117.0° |
| C4 | C3 | N2 | 116.7° | 120.0° |
| C4 | C3 | H6 | 121.7° | 120.0° |
| C3 | N2 | O1 | 110.9° | 120.0° |
| N2 | C3 | H6 | 121.6° | 120.0° |
| N2 | O1 | S1 | 120.0° | 114.0° |
| O1 | S1 | CB | 109.2° | 103.0° |
| S1 | CB | CA | 116.5° | 109.5° |
| S1 | CB | H9 | 107.7° | 109.5° |
| S1 | CB | H10 | 107.7° | 109.5° |
| CB | CA | N | 110.6° | 109.5° |
| CB | CA | C | 111.4° | 109.4° |
| CB | CA | HA | 108.6° | 109.5° |
| CA | CB | H9 | 107.7° | 109.5° |
| CA | CB | H10 | 107.7° | 109.5° |
| N | CA | C | 108.6° | 109.5° |
| CA | N | HN2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | HA | 109.1° | 109.5° |
| CA | C | O4 | 117.0° | 120.0° |
| C | CA | HA | 108.5° | 109.5° |
| CA | C | OXT | 15.4° | 120.0° |
| O4 | C | OXT | 118.2° | 120.0° |
| HN2 | N | H | 109.5° | 111.0° |
| H9 | CB | H10 | 109.5° | 109.4° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | O3 | C3 | 178.5° | 179.8° |
| O2 | C4 | C3 | N2 | 7.4° | 0.1° |
| O2 | C4 | C3 | H6 | 172.6° | 180.0° |
| O2 | C4 | O3 | H11 | 0.0° | 0.2° |
| O3 | C4 | C3 | N2 | 171.3° | 179.7° |
| O3 | C4 | C3 | H6 | 8.7° | 0.2° |
| C4 | C3 | N2 | H6 | 180.0° | 179.9° |
| C4 | C3 | N2 | O1 | 178.4° | 180.0° |
| C3 | C4 | O3 | H11 | 178.5° | 180.0° |
| C3 | N2 | O1 | S1 | 76.2° | 180.0° |
| N2 | O1 | S1 | CB | 152.9° | 180.0° |
| O1 | N2 | C3 | H6 | 1.6° | 0.1° |
| O1 | S1 | CB | CA | 100.2° | 75.0° |
| O1 | S1 | CB | H9 | 138.8° | 45.0° |
| O1 | S1 | CB | H10 | 20.8° | 165.0° |
| S1 | CB | CA | H9 | 121.0° | 120.0° |
| S1 | CB | CA | H10 | 121.0° | 120.0° |
| S1 | CB | CA | N | 135.8° | 60.0° |
| S1 | CB | CA | C | 103.3° | 180.0° |
| S1 | CB | CA | HA | 16.1° | 60.0° |
| S1 | CB | H9 | H10 | 116.8° | 120.0° |
| CB | CA | N | C | 122.6° | 120.0° |
| CB | CA | N | HA | 119.4° | 120.0° |
| CB | CA | C | HA | 119.5° | 120.0° |
| CB | CA | C | O4 | 104.1° | 100.0° |
| CB | CA | N | HN2 | 180.0° | 176.0° |
| CB | CA | N | H | 60.0° | 60.0° |
| CA | CB | H9 | H10 | 116.8° | 120.0° |
| CB | CA | C | OXT | 5.8° | 80.0° |
| N | CA | C | HA | 118.4° | 120.0° |
| N | CA | C | O4 | 18.0° | 20.0° |
| CA | N | HN2 | H | 120.0° | 124.0° |
| N | CA | CB | H9 | 103.2° | 60.0° |
| N | CA | CB | H10 | 14.8° | 180.0° |
| N | CA | C | OXT | 116.3° | 160.0° |
| CA | C | O4 | OXT | 17.4° | 180.0° |
| C | CA | N | HN2 | 57.4° | 64.0° |
| C | CA | N | H | 62.6° | 60.0° |
| C | CA | CB | H9 | 17.7° | 60.0° |
| C | CA | CB | H10 | 135.7° | 60.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| O4 | C | CA | HA | 136.4° | 140.0° |
| O4 | C | OXT | HXT | 90.0° | 0.0° |
| HN2 | N | CA | HA | 60.6° | 56.0° |
| H | N | CA | HA | 179.4° | 180.0° |
| HA | CA | CB | H9 | 137.2° | 179.9° |
| HA | CA | CB | H10 | 104.9° | 60.0° |
| HA | CA | C | OXT | 125.3° | 40.0° |
