QO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| O4 | C4 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.25Å | |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | SG | sing | 1.76Å | 1.70Å | |
| C | CA | sing | 1.51Å | 1.50Å | |
| CB | SG | sing | 1.81Å | 1.78Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C6 | C61 | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C61 | H11 | sing | 1.09Å | 1.10Å | |
| C61 | H12 | sing | 1.09Å | 1.10Å | |
| C61 | H13 | sing | 1.09Å | 1.10Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| CB | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.28Å | |
| OXT | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 120.5° | 120.0° |
| O3 | C3 | C4 | 119.7° | 120.1° |
| C3 | O3 | H9 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H8 | 120.0° | 119.9° |
| C3 | C4 | O4 | 120.3° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| O4 | C4 | C5 | 120.1° | 120.0° |
| C4 | O4 | H10 | 109.5° | 114.0° |
| C2 | C1 | C7 | 119.6° | 119.9° |
| C2 | C1 | C6 | 120.7° | 120.2° |
| C1 | C2 | H8 | 120.0° | 119.9° |
| C4 | C5 | C6 | 121.3° | 119.8° |
| C4 | C5 | SG | 118.3° | 120.1° |
| O | C | CA | 117.1° | 120.0° |
| O | C | OXT | 119.2° | 120.0° |
| C7 | C1 | C6 | 119.6° | 119.9° |
| C1 | C7 | H5 | 109.5° | 109.5° |
| C1 | C7 | H6 | 109.5° | 109.5° |
| C1 | C7 | H7 | 109.5° | 109.5° |
| C1 | C6 | C5 | 118.4° | 120.1° |
| C1 | C6 | C61 | 121.6° | 120.0° |
| C6 | C5 | SG | 120.4° | 120.1° |
| C5 | C6 | C61 | 119.9° | 120.0° |
| C5 | SG | CB | 104.0° | 103.0° |
| C | CA | CB | 110.7° | 109.5° |
| C | CA | N | 112.4° | 109.5° |
| C | CA | H14 | 108.0° | 109.4° |
| CA | C | OXT | 122.7° | 120.0° |
| SG | CB | CA | 106.0° | 109.5° |
| SG | CB | H15 | 110.3° | 109.5° |
| SG | CB | H16 | 110.3° | 109.5° |
| CB | CA | N | 109.8° | 109.5° |
| CB | CA | H14 | 107.7° | 109.5° |
| CA | CB | H15 | 110.3° | 109.4° |
| CA | CB | H16 | 110.4° | 109.5° |
| C6 | C61 | H11 | 109.5° | 109.5° |
| C6 | C61 | H12 | 109.5° | 109.5° |
| C6 | C61 | H13 | 109.5° | 109.5° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.1° |
| N | CA | H14 | 108.1° | 109.4° |
| H1 | N | H2 | 109.5° | 111.0° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H11 | C61 | H12 | 109.5° | 109.4° |
| H11 | C61 | H13 | 109.5° | 109.5° |
| H12 | C61 | H13 | 109.4° | 109.5° |
| H15 | CB | H16 | 109.5° | 109.5° |
| C | OXT | H3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | C4 | 178.9° | 180.0° |
| O3 | C3 | C4 | O4 | 0.3° | 0.2° |
| O3 | C3 | C2 | C1 | 178.8° | 180.0° |
| O3 | C3 | C4 | C5 | 179.0° | 180.0° |
| O3 | C3 | C2 | H8 | 1.2° | 0.0° |
| C2 | C3 | C4 | O4 | 179.2° | 179.8° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C1 | C7 | 179.1° | 180.0° |
| C3 | C2 | C1 | C6 | 2.2° | 0.1° |
| C2 | C3 | O3 | H9 | 180.0° | 90.1° |
| C3 | C4 | O4 | C5 | 178.8° | 179.8° |
| C4 | C3 | C2 | C1 | 2.3° | 0.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | SG | 180.0° | 180.0° |
| C4 | C3 | C2 | H8 | 177.8° | 180.0° |
| C4 | C3 | O3 | H9 | 1.1° | 89.9° |
| C3 | C4 | O4 | H10 | 180.0° | 90.2° |
| O4 | C4 | C5 | C6 | 179.5° | 179.7° |
| O4 | C4 | C5 | SG | 1.3° | 0.2° |
| C2 | C1 | C7 | C6 | 176.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.1° |
| C2 | C1 | C6 | C61 | 178.3° | 180.0° |
| C2 | C1 | C7 | H5 | 88.5° | 90.0° |
| C2 | C1 | C7 | H6 | 151.5° | 150.0° |
| C2 | C1 | C7 | H7 | 31.6° | 30.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | SG | 178.2° | 180.0° |
| C4 | C5 | SG | CB | 71.0° | 90.0° |
| C4 | C5 | C6 | C61 | 178.5° | 180.0° |
| C5 | C4 | O4 | H10 | 1.2° | 90.0° |
| O | C | CA | OXT | 168.7° | 179.9° |
| O | C | CA | CB | 98.0° | 100.0° |
| O | C | CA | N | 138.8° | 20.1° |
| O | C | CA | H14 | 19.7° | 140.0° |
| O | C | OXT | H3 | 0.0° | 0.0° |
| C7 | C1 | C6 | C5 | 178.7° | 180.0° |
| C7 | C1 | C6 | C61 | 1.4° | 0.0° |
| C1 | C7 | H5 | H6 | 120.0° | 120.0° |
| C1 | C7 | H5 | H7 | 120.0° | 120.0° |
| C1 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C1 | C2 | H8 | 1.0° | 0.0° |
| C1 | C6 | C5 | C61 | 179.8° | 180.0° |
| C1 | C6 | C5 | SG | 179.8° | 180.0° |
| C6 | C1 | C7 | H5 | 88.5° | 90.0° |
| C6 | C1 | C7 | H6 | 31.5° | 30.0° |
| C6 | C1 | C7 | H7 | 151.5° | 150.0° |
| C6 | C1 | C2 | H8 | 177.8° | 180.0° |
| C1 | C6 | C61 | H11 | 90.1° | 89.9° |
| C1 | C6 | C61 | H12 | 149.9° | 30.0° |
| C1 | C6 | C61 | H13 | 29.9° | 150.0° |
| C6 | C5 | SG | CB | 107.3° | 90.0° |
| C5 | C6 | C61 | H11 | 90.1° | 90.0° |
| C5 | C6 | C61 | H12 | 29.9° | 150.0° |
| C5 | C6 | C61 | H13 | 149.9° | 30.0° |
| C5 | SG | CB | CA | 77.6° | 180.0° |
| SG | C5 | C6 | C61 | 0.4° | 0.0° |
| C5 | SG | CB | H15 | 41.8° | 60.0° |
| C5 | SG | CB | H16 | 162.9° | 60.0° |
| C | CA | CB | SG | 162.9° | 180.0° |
| C | CA | CB | N | 124.7° | 120.1° |
| C | CA | CB | H14 | 117.8° | 120.0° |
| C | CA | N | H14 | 119.1° | 119.9° |
| C | CA | N | H1 | 180.0° | 60.1° |
| C | CA | N | H2 | 60.0° | 176.0° |
| C | CA | CB | H15 | 43.5° | 60.1° |
| C | CA | CB | H16 | 77.6° | 60.0° |
| CA | C | OXT | H3 | 168.4° | 180.0° |
| SG | CB | CA | H15 | 119.5° | 120.0° |
| SG | CB | CA | H16 | 119.4° | 120.0° |
| SG | CB | CA | N | 72.4° | 60.0° |
| SG | CB | CA | H14 | 45.2° | 60.0° |
| SG | CB | H15 | H16 | 121.6° | 120.0° |
| CB | CA | N | H14 | 117.3° | 120.0° |
| CB | CA | N | H1 | 56.3° | 60.0° |
| CB | CA | N | H2 | 176.4° | 63.9° |
| CA | CB | H15 | H16 | 121.6° | 120.0° |
| CB | CA | C | OXT | 93.4° | 79.9° |
| C6 | C61 | H11 | H12 | 120.0° | 120.0° |
| C6 | C61 | H11 | H13 | 120.0° | 120.0° |
| C6 | C61 | H12 | H13 | 120.0° | 120.0° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H15 | 168.2° | 60.0° |
| N | CA | CB | H16 | 47.1° | 180.0° |
| N | CA | C | OXT | 29.8° | 160.0° |
| H1 | N | CA | H14 | 60.9° | 180.0° |
| H2 | N | CA | H14 | 59.1° | 56.1° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H11 | C61 | H12 | H13 | 120.0° | 120.0° |
| H14 | CA | CB | H15 | 74.3° | 180.0° |
| H14 | CA | CB | H16 | 164.6° | 60.0° |
| H14 | CA | C | OXT | 149.0° | 40.1° |
