QDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.48Å | |
| C3 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| N4 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.42Å | Aromatic |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| C11 | N | sing | 1.35Å | 1.38Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| CB | OG | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OG | HG | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 118.1° | 119.7° |
| N1 | C2 | C3 | 120.5° | 120.5° |
| N1 | C2 | C11 | 118.2° | 119.7° |
| N1 | C9 | C8 | 118.5° | 121.0° |
| N1 | C9 | C10 | 121.0° | 119.7° |
| C3 | C2 | C11 | 121.3° | 119.8° |
| C2 | C3 | N4 | 122.5° | 120.6° |
| C2 | C3 | H3 | 118.7° | 119.7° |
| C2 | C11 | O12 | 127.2° | 120.0° |
| C2 | C11 | N | 112.5° | 120.0° |
| C3 | N4 | C10 | 117.2° | 119.8° |
| N4 | C3 | H3 | 118.8° | 119.7° |
| N4 | C10 | C5 | 119.9° | 121.0° |
| N4 | C10 | C9 | 120.0° | 119.7° |
| C6 | C5 | C10 | 118.4° | 119.7° |
| C5 | C6 | C7 | 120.9° | 121.0° |
| C6 | C5 | H5 | 120.8° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.4° |
| C5 | C10 | C9 | 119.9° | 119.3° |
| C10 | C5 | H5 | 120.8° | 120.1° |
| C6 | C7 | C8 | 122.6° | 121.0° |
| C7 | C6 | H6 | 119.5° | 119.5° |
| C6 | C7 | H7 | 118.7° | 119.6° |
| C7 | C8 | C9 | 117.6° | 119.7° |
| C8 | C7 | H7 | 118.7° | 119.4° |
| C7 | C8 | H8 | 121.2° | 120.1° |
| C8 | C9 | C10 | 120.1° | 119.2° |
| C9 | C8 | H8 | 121.2° | 120.2° |
| O12 | C11 | N | 120.3° | 120.0° |
| C11 | N | CA | 121.7° | 120.0° |
| C11 | N | H | 119.1° | 120.0° |
| N | CA | C | 115.1° | 109.5° |
| N | CA | CB | 107.8° | 109.4° |
| CA | N | H | 119.1° | 120.0° |
| N | CA | HA | 106.8° | 109.5° |
| C | CA | CB | 109.6° | 109.4° |
| CA | C | O | 122.5° | 120.0° |
| CA | C | OXT | 116.4° | 120.0° |
| C | CA | HA | 105.0° | 109.5° |
| CA | CB | OG | 108.0° | 109.5° |
| CB | CA | HA | 112.6° | 109.4° |
| CA | CB | HB2 | 109.9° | 109.5° |
| CA | CB | HB3 | 110.3° | 109.5° |
| O | C | OXT | 121.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| OG | CB | HB2 | 109.9° | 109.5° |
| OG | CB | HB3 | 110.3° | 109.5° |
| CB | OG | HG | 109.5° | 114.0° |
| HB2 | CB | HB3 | 108.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C11 | 177.7° | 180.0° |
| N1 | C2 | C3 | N4 | 4.8° | 0.0° |
| C2 | N1 | C9 | C8 | 176.2° | 180.0° |
| C2 | N1 | C9 | C10 | 3.5° | 0.0° |
| N1 | C2 | C11 | O12 | 171.9° | 180.0° |
| N1 | C2 | C11 | N | 7.4° | 0.0° |
| N1 | C2 | C3 | H3 | 175.2° | 179.9° |
| C9 | N1 | C2 | C3 | 2.0° | 0.0° |
| C9 | N1 | C2 | C11 | 175.8° | 180.0° |
| N1 | C9 | C10 | N4 | 7.6° | 0.0° |
| N1 | C9 | C10 | C5 | 177.1° | 180.0° |
| N1 | C9 | C8 | C7 | 175.8° | 180.0° |
| N1 | C9 | C8 | C10 | 172.7° | 179.9° |
| N1 | C9 | C8 | H8 | 4.2° | 0.1° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C10 | 8.6° | 0.0° |
| C3 | C2 | C11 | O12 | 10.3° | 0.0° |
| C3 | C2 | C11 | N | 170.3° | 180.0° |
| C11 | C2 | C3 | N4 | 172.9° | 180.0° |
| C2 | C11 | O12 | N | 179.3° | 179.9° |
| C2 | C11 | N | CA | 167.9° | 180.0° |
| C11 | C2 | C3 | H3 | 7.1° | 0.0° |
| C2 | C11 | N | H | 12.1° | 0.0° |
| C3 | N4 | C10 | C5 | 174.9° | 180.0° |
| C3 | N4 | C10 | C9 | 9.9° | 0.0° |
| N4 | C10 | C5 | C6 | 175.4° | 180.0° |
| N4 | C10 | C5 | C9 | 175.2° | 180.0° |
| N4 | C10 | C9 | C8 | 179.9° | 179.9° |
| C10 | N4 | C3 | H3 | 171.4° | 180.0° |
| N4 | C10 | C5 | H5 | 4.6° | 0.0° |
| C6 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 7.5° | 0.0° |
| C6 | C5 | C10 | C9 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 172.5° | 179.9° |
| C10 | C5 | C6 | C7 | 5.7° | 0.0° |
| C5 | C10 | C9 | C8 | 4.6° | 0.1° |
| C10 | C5 | C6 | H6 | 174.3° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.8° | 0.1° |
| C7 | C6 | C5 | H5 | 174.3° | 180.0° |
| C6 | C7 | C8 | H8 | 177.1° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 3.1° | 0.1° |
| C8 | C7 | C6 | H6 | 172.5° | 180.0° |
| C9 | C8 | C7 | H7 | 177.2° | 180.0° |
| C9 | C10 | C5 | H5 | 179.8° | 180.0° |
| C10 | C9 | C8 | H8 | 176.9° | 180.0° |
| O12 | C11 | N | CA | 11.4° | 0.1° |
| O12 | C11 | N | H | 168.6° | 180.0° |
| C11 | N | CA | H | 180.0° | 180.0° |
| C11 | N | CA | C | 103.4° | 85.0° |
| C11 | N | CA | CB | 133.9° | 155.0° |
| C11 | N | CA | HA | 12.7° | 35.1° |
| N | CA | C | CB | 121.7° | 120.0° |
| N | CA | C | HA | 117.1° | 120.1° |
| N | CA | CB | HA | 117.6° | 120.0° |
| N | CA | C | O | 159.5° | 0.0° |
| N | CA | C | OXT | 20.8° | 180.0° |
| N | CA | CB | OG | 52.0° | 65.0° |
| N | CA | CB | HB2 | 68.0° | 55.0° |
| N | CA | CB | HB3 | 172.6° | 175.0° |
| C | CA | CB | HA | 116.4° | 120.0° |
| CA | C | O | OXT | 179.7° | 180.0° |
| C | CA | CB | OG | 74.0° | 55.0° |
| C | CA | N | H | 76.6° | 95.0° |
| C | CA | CB | HB2 | 166.1° | 175.0° |
| C | CA | CB | HB3 | 46.6° | 65.0° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| CB | CA | C | O | 37.8° | 120.0° |
| CB | CA | C | OXT | 142.5° | 60.0° |
| CA | CB | OG | HB2 | 120.0° | 120.0° |
| CA | CB | OG | HB3 | 120.6° | 120.0° |
| CB | CA | N | H | 46.1° | 25.0° |
| CA | CB | HB2 | HB3 | 120.6° | 120.0° |
| CA | CB | OG | HG | 96.1° | 180.0° |
| O | C | CA | HA | 83.4° | 120.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 96.3° | 59.9° |
| OG | CB | CA | HA | 169.6° | 175.0° |
| OG | CB | HB2 | HB3 | 120.6° | 120.0° |
| H5 | C5 | C6 | H6 | 5.7° | 0.0° |
| H6 | C6 | C7 | H7 | 7.5° | 0.0° |
| H7 | C7 | C8 | H8 | 2.8° | 0.1° |
| H | N | CA | HA | 167.3° | 144.9° |
| HA | CA | CB | HB2 | 49.6° | 65.0° |
| HA | CA | CB | HB3 | 69.8° | 55.0° |
| HB2 | CB | OG | HG | 144.0° | 60.0° |
| HB3 | CB | OG | HG | 24.5° | 60.0° |
