QNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.25Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CA | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | SG | sing | 1.76Å | 1.72Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | SG | sing | 1.81Å | 1.77Å | |
| C5 | C51 | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C51 | H10 | sing | 1.09Å | 1.10Å | |
| C51 | H11 | sing | 1.09Å | 1.10Å | |
| C51 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| OXT | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 120.7° | 120.0° |
| O2 | C2 | C1 | 121.2° | 120.0° |
| C2 | O2 | H14 | 109.5° | 114.0° |
| C3 | C2 | C1 | 118.2° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | H8 | 119.5° | 119.9° |
| C2 | C1 | O1 | 119.1° | 120.1° |
| C2 | C1 | C6 | 121.8° | 119.8° |
| O1 | C1 | C6 | 119.1° | 120.1° |
| C1 | O1 | H13 | 109.5° | 114.0° |
| C3 | C4 | C5 | 120.2° | 120.3° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C3 | C4 | H9 | 119.9° | 119.9° |
| C1 | C6 | C5 | 119.1° | 119.9° |
| C1 | C6 | SG | 117.9° | 120.1° |
| O | C | CA | 117.7° | 120.0° |
| O | C | OXT | 114.4° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | C51 | 117.4° | 120.0° |
| C5 | C4 | H9 | 119.9° | 119.9° |
| C | CA | CB | 111.6° | 109.4° |
| C | CA | N | 111.3° | 109.5° |
| C | CA | H4 | 108.2° | 109.5° |
| CA | C | OXT | 125.8° | 120.0° |
| C5 | C6 | SG | 123.0° | 120.1° |
| C6 | C5 | C51 | 122.9° | 120.0° |
| C6 | SG | CB | 106.7° | 103.0° |
| CA | CB | SG | 104.5° | 109.5° |
| CB | CA | N | 109.2° | 109.5° |
| CB | CA | H4 | 107.9° | 109.5° |
| CA | CB | H5 | 110.7° | 109.5° |
| CA | CB | H6 | 110.7° | 109.4° |
| SG | CB | H5 | 110.7° | 109.5° |
| SG | CB | H6 | 110.7° | 109.5° |
| C5 | C51 | H10 | 109.5° | 109.4° |
| C5 | C51 | H11 | 109.5° | 109.5° |
| C5 | C51 | H12 | 109.4° | 109.4° |
| CA | N | H1 | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 108.5° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.5° |
| H10 | C51 | H11 | 109.5° | 109.5° |
| H10 | C51 | H12 | 109.5° | 109.5° |
| H11 | C51 | H12 | 109.5° | 109.5° |
| C | OXT | H3 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C1 | 179.8° | 180.0° |
| O2 | C2 | C1 | O1 | 0.5° | 0.3° |
| O2 | C2 | C3 | C4 | 179.3° | 179.9° |
| O2 | C2 | C1 | C6 | 179.6° | 180.0° |
| O2 | C2 | C3 | H8 | 0.7° | 0.0° |
| C3 | C2 | C1 | O1 | 179.4° | 179.7° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H9 | 179.5° | 180.0° |
| C3 | C2 | O2 | H14 | 180.0° | 90.0° |
| C2 | C1 | O1 | C6 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | SG | 179.0° | 180.0° |
| C1 | C2 | C3 | H8 | 179.1° | 180.0° |
| C2 | C1 | O1 | H13 | 180.0° | 89.7° |
| C1 | C2 | O2 | H14 | 0.2° | 90.0° |
| O1 | C1 | C6 | C5 | 179.3° | 179.7° |
| O1 | C1 | C6 | SG | 1.8° | 0.3° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | C51 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C1 | C6 | C5 | SG | 177.3° | 180.0° |
| C1 | C6 | SG | CB | 64.8° | 90.0° |
| C1 | C6 | C5 | C51 | 178.8° | 179.9° |
| C6 | C1 | O1 | H13 | 0.8° | 90.0° |
| O | C | CA | OXT | 162.7° | 180.0° |
| O | C | CA | CB | 95.7° | 100.0° |
| O | C | CA | N | 141.9° | 20.0° |
| O | C | CA | H4 | 22.8° | 140.0° |
| O | C | OXT | H3 | 0.0° | 0.0° |
| C4 | C5 | C6 | C51 | 179.4° | 179.9° |
| C4 | C5 | C6 | SG | 179.1° | 180.0° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C4 | C5 | C51 | H10 | 90.3° | 90.0° |
| C4 | C5 | C51 | H11 | 149.7° | 150.0° |
| C4 | C5 | C51 | H12 | 29.7° | 30.0° |
| C | CA | CB | N | 123.5° | 120.0° |
| C | CA | CB | H4 | 118.8° | 120.0° |
| C | CA | CB | SG | 163.4° | 180.0° |
| C | CA | N | H4 | 119.0° | 120.0° |
| C | CA | N | H1 | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.1° |
| C | CA | CB | H5 | 77.4° | 60.0° |
| C | CA | CB | H6 | 44.2° | 60.0° |
| CA | C | OXT | H3 | 163.2° | 180.0° |
| C5 | C6 | SG | CB | 112.6° | 90.0° |
| C6 | C5 | C4 | H9 | 179.2° | 180.0° |
| C6 | C5 | C51 | H10 | 90.3° | 90.1° |
| C6 | C5 | C51 | H11 | 29.7° | 29.9° |
| C6 | C5 | C51 | H12 | 149.7° | 149.9° |
| C6 | SG | CB | CA | 73.3° | 180.0° |
| SG | C6 | C5 | C51 | 1.5° | 0.1° |
| C6 | SG | CB | H5 | 167.5° | 60.0° |
| C6 | SG | CB | H6 | 45.9° | 60.0° |
| CA | CB | SG | H5 | 119.2° | 120.0° |
| CA | CB | SG | H6 | 119.2° | 119.9° |
| CB | CA | N | H4 | 117.4° | 120.0° |
| CB | CA | N | H1 | 56.3° | 60.0° |
| CB | CA | N | H2 | 176.4° | 64.0° |
| CA | CB | H5 | H6 | 122.3° | 120.0° |
| CB | CA | C | OXT | 101.5° | 80.0° |
| SG | CB | CA | N | 73.1° | 60.0° |
| SG | CB | CA | H4 | 44.6° | 60.0° |
| SG | CB | H5 | H6 | 122.3° | 120.0° |
| C51 | C5 | C4 | H9 | 0.2° | 0.1° |
| C5 | C51 | H10 | H11 | 120.0° | 120.0° |
| C5 | C51 | H10 | H12 | 120.0° | 120.0° |
| C5 | C51 | H11 | H12 | 120.0° | 120.0° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 46.1° | 60.0° |
| N | CA | CB | H6 | 167.7° | 180.0° |
| N | CA | C | OXT | 20.8° | 160.0° |
| H1 | N | CA | H4 | 61.1° | 180.0° |
| H2 | N | CA | H4 | 59.0° | 56.0° |
| H4 | CA | CB | H5 | 163.9° | 180.0° |
| H4 | CA | CB | H6 | 74.6° | 60.0° |
| H4 | CA | C | OXT | 139.9° | 40.0° |
| H8 | C3 | C4 | H9 | 0.6° | 0.0° |
| H10 | C51 | H11 | H12 | 120.0° | 120.0° |
