QVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OB | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | CA | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| CA | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| CA | C | sing | 1.48Å | 1.40Å | |
| C7 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| C2 | N | sing | 1.39Å | 1.37Å | |
| OB | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.35Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB | C8 | C9 | 121.4° | 121.0° |
| OB | C8 | C6 | 117.5° | 121.0° |
| C8 | OB | H1 | 109.5° | 114.1° |
| C9 | C8 | C6 | 121.1° | 118.0° |
| C8 | C9 | CA | 118.4° | 119.6° |
| C8 | C9 | H3 | 120.8° | 120.2° |
| C8 | C6 | C5 | 122.8° | 121.2° |
| C8 | C6 | C7 | 118.3° | 119.1° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.9° | 119.7° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C4 | C3 | 120.7° | 121.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C4 | H5 | 119.6° | 119.5° |
| C9 | CA | N11 | 119.0° | 121.6° |
| C9 | CA | C | 124.3° | 119.2° |
| CA | C9 | H3 | 120.8° | 120.2° |
| C6 | C7 | N11 | 118.5° | 120.1° |
| C6 | C7 | C2 | 122.2° | 118.9° |
| C4 | C3 | C2 | 120.9° | 120.8° |
| C3 | C4 | H5 | 119.6° | 119.5° |
| C4 | C3 | H6 | 119.6° | 119.6° |
| N11 | CA | C | 116.7° | 119.2° |
| CA | N11 | C7 | 124.8° | 121.6° |
| CA | C | O | 120.2° | 120.0° |
| CA | C | OXT | 115.9° | 120.0° |
| N11 | C7 | C2 | 119.3° | 120.9° |
| C7 | C2 | C3 | 117.4° | 119.5° |
| C7 | C2 | N | 114.1° | 120.2° |
| C3 | C2 | N | 128.5° | 120.3° |
| C2 | C3 | H6 | 119.5° | 119.6° |
| O | C | OXT | 123.9° | 120.0° |
| C2 | N | H | 109.5° | 120.1° |
| C2 | N | H2 | 109.5° | 120.0° |
| H | N | H2 | 109.4° | 119.9° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB | C8 | C9 | C6 | 179.6° | 179.8° |
| OB | C8 | C6 | C5 | 0.1° | 0.0° |
| OB | C8 | C9 | CA | 179.9° | 180.0° |
| OB | C8 | C6 | C7 | 179.9° | 179.7° |
| OB | C8 | C9 | H3 | 0.1° | 0.0° |
| C9 | C8 | C6 | C5 | 179.5° | 179.8° |
| C8 | C9 | CA | H3 | 180.0° | 180.0° |
| C9 | C8 | C6 | C7 | 0.5° | 0.5° |
| C8 | C9 | CA | N11 | 0.3° | 0.0° |
| C8 | C9 | CA | C | 179.7° | 180.0° |
| C9 | C8 | OB | H1 | 180.0° | 90.0° |
| C8 | C6 | C5 | C7 | 180.0° | 179.8° |
| C8 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C8 | C9 | CA | 0.5° | 0.2° |
| C8 | C6 | C7 | N11 | 0.3° | 0.5° |
| C8 | C6 | C7 | C2 | 179.6° | 179.8° |
| C6 | C8 | OB | H1 | 0.4° | 90.2° |
| C6 | C8 | C9 | H3 | 179.5° | 179.8° |
| C8 | C6 | C5 | H4 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | N11 | 179.7° | 179.7° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.6° |
| C5 | C4 | C3 | H6 | 179.8° | 179.9° |
| C9 | CA | N11 | C | 179.5° | 179.9° |
| C9 | CA | N11 | C7 | 1.2° | 0.1° |
| C9 | CA | C | O | 26.7° | 0.0° |
| C9 | CA | C | OXT | 153.1° | 180.0° |
| C6 | C7 | N11 | CA | 1.2° | 0.3° |
| C6 | C7 | N11 | C2 | 179.3° | 179.7° |
| C6 | C7 | C2 | C3 | 0.7° | 0.5° |
| C6 | C7 | C2 | N | 179.5° | 179.8° |
| C7 | C6 | C5 | H4 | 179.9° | 179.8° |
| C4 | C3 | C2 | C7 | 0.6° | 0.8° |
| C4 | C3 | C2 | H6 | 180.0° | 179.5° |
| C4 | C3 | C2 | N | 179.2° | 179.9° |
| C3 | C4 | C5 | H4 | 179.8° | 179.9° |
| CA | N11 | C7 | C2 | 179.5° | 180.0° |
| N11 | CA | C | O | 152.7° | 180.0° |
| N11 | CA | C9 | H3 | 179.7° | 180.0° |
| N11 | CA | C | OXT | 27.5° | 0.0° |
| C | CA | N11 | C7 | 179.3° | 180.0° |
| CA | C | O | OXT | 179.8° | 180.0° |
| C | CA | C9 | H3 | 0.3° | 0.1° |
| CA | C | OXT | HXT | 179.8° | 180.0° |
| N11 | C7 | C2 | C3 | 180.0° | 179.2° |
| N11 | C7 | C2 | N | 1.2° | 0.0° |
| C7 | C2 | C3 | N | 178.6° | 179.2° |
| C7 | C2 | C3 | H6 | 179.4° | 179.7° |
| C7 | C2 | N | H | 180.0° | 0.0° |
| C7 | C2 | N | H2 | 60.0° | 180.0° |
| C2 | C3 | C4 | H5 | 179.9° | 179.5° |
| C3 | C2 | N | H | 1.4° | 179.3° |
| C3 | C2 | N | H2 | 121.3° | 0.8° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| N | C2 | C3 | H6 | 0.8° | 0.4° |
| C2 | N | H | H2 | 120.0° | 180.0° |
| H4 | C5 | C4 | H5 | 0.2° | 0.0° |
| H5 | C4 | C3 | H6 | 0.2° | 0.0° |
