PQR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | N3 | doub | 1.22Å | 1.39Å | |
N3 | N2 | sing | 1.29Å | 1.33Å | |
N2 | C10 | sing | 1.46Å | 1.46Å | |
N2 | C9 | sing | 1.40Å | 1.41Å | |
C4 | C9 | doub | 1.39Å | 1.49Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.49Å | Aromatic |
C6 | O5 | sing | 1.36Å | 1.25Å | |
C7 | O4 | sing | 1.36Å | 1.25Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.08Å | 1.08Å | |
O5 | H2 | sing | 0.97Å | 0.95Å | |
O4 | H15 | sing | 0.97Å | 0.95Å | |
C4 | H8 | sing | 1.08Å | 1.08Å | |
C8 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | N3 | N2 | 118.9° | 120.0° |
N3 | N2 | C10 | 118.0° | 120.0° |
N3 | N2 | C9 | 122.2° | 120.0° |
C10 | N2 | C9 | 119.6° | 120.0° |
N2 | C10 | H4 | 109.5° | 109.5° |
N2 | C10 | H5 | 109.4° | 109.5° |
N2 | C10 | H6 | 109.5° | 109.5° |
N2 | C9 | C4 | 121.7° | 120.0° |
N2 | C9 | C8 | 119.8° | 120.0° |
C9 | C4 | C5 | 121.7° | 120.0° |
C4 | C9 | C8 | 118.4° | 120.0° |
C9 | C4 | H8 | 119.2° | 120.0° |
C4 | C5 | C6 | 119.7° | 120.1° |
C4 | C5 | H7 | 120.2° | 120.0° |
C5 | C4 | H8 | 119.2° | 120.0° |
C9 | C8 | C7 | 120.0° | 119.9° |
C9 | C8 | H1 | 120.0° | 120.1° |
C5 | C6 | C7 | 119.3° | 120.0° |
C5 | C6 | O5 | 119.5° | 120.0° |
C6 | C5 | H7 | 120.2° | 119.9° |
C8 | C7 | C6 | 121.0° | 119.9° |
C8 | C7 | O4 | 120.9° | 120.1° |
C7 | C8 | H1 | 120.0° | 120.0° |
C7 | C6 | O5 | 121.2° | 120.0° |
C6 | C7 | O4 | 118.1° | 120.0° |
C6 | O5 | H2 | 109.5° | 114.0° |
C7 | O4 | H15 | 109.5° | 113.9° |
H4 | C10 | H5 | 109.5° | 109.5° |
H4 | C10 | H6 | 109.5° | 109.5° |
H5 | C10 | H6 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | N3 | N2 | C10 | 17.0° | 0.0° |
O3 | N3 | N2 | C9 | 157.8° | 180.0° |
N3 | N2 | C10 | C9 | 175.0° | 179.9° |
N3 | N2 | C9 | C4 | 14.9° | 180.0° |
N3 | N2 | C9 | C8 | 167.5° | 0.1° |
N3 | N2 | C10 | H4 | 180.0° | 90.0° |
N3 | N2 | C10 | H5 | 60.0° | 30.0° |
N3 | N2 | C10 | H6 | 60.0° | 149.9° |
C10 | N2 | C9 | C4 | 159.8° | 0.1° |
C10 | N2 | C9 | C8 | 17.8° | 180.0° |
N2 | C10 | H4 | H5 | 120.0° | 120.0° |
N2 | C10 | H4 | H6 | 120.0° | 120.1° |
N2 | C10 | H5 | H6 | 120.0° | 120.0° |
N2 | C9 | C4 | C8 | 177.6° | 179.9° |
N2 | C9 | C4 | C5 | 179.3° | 179.8° |
N2 | C9 | C8 | C7 | 179.0° | 180.0° |
C9 | N2 | C10 | H4 | 5.1° | 90.0° |
C9 | N2 | C10 | H5 | 115.0° | 150.0° |
C9 | N2 | C10 | H6 | 125.0° | 30.0° |
N2 | C9 | C4 | H8 | 0.7° | 0.1° |
N2 | C9 | C8 | H1 | 1.0° | 0.0° |
C9 | C4 | C5 | H8 | 180.0° | 179.7° |
C9 | C4 | C5 | C6 | 1.0° | 0.5° |
C4 | C9 | C8 | C7 | 1.3° | 0.1° |
C9 | C4 | C5 | H7 | 179.0° | 179.9° |
C4 | C9 | C8 | H1 | 178.7° | 179.9° |
C5 | C4 | C9 | C8 | 1.7° | 0.3° |
C4 | C5 | C6 | H7 | 180.0° | 179.6° |
C4 | C5 | C6 | C7 | 0.0° | 0.5° |
C4 | C5 | C6 | O5 | 179.6° | 179.8° |
C9 | C8 | C7 | H1 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 0.3° | 0.0° |
C9 | C8 | C7 | O4 | 179.3° | 180.0° |
C8 | C9 | C4 | H8 | 178.4° | 180.0° |
C5 | C6 | C7 | C8 | 0.3° | 0.2° |
C5 | C6 | C7 | O5 | 179.6° | 179.8° |
C5 | C6 | C7 | O4 | 180.0° | 179.8° |
C5 | C6 | O5 | H2 | 180.0° | 90.3° |
C6 | C5 | C4 | H8 | 179.0° | 179.8° |
C8 | C7 | C6 | O4 | 179.7° | 180.0° |
C8 | C7 | C6 | O5 | 179.2° | 180.0° |
C8 | C7 | O4 | H15 | 180.0° | 90.0° |
C7 | C6 | C5 | H7 | 180.0° | 179.9° |
C7 | C6 | O5 | H2 | 0.4° | 90.0° |
C6 | C7 | O4 | H15 | 0.3° | 90.0° |
C6 | C7 | C8 | H1 | 179.7° | 180.0° |
O5 | C6 | C7 | O4 | 0.5° | 0.0° |
O5 | C6 | C5 | H7 | 0.4° | 0.2° |
O4 | C7 | C8 | H1 | 0.7° | 0.0° |
H4 | C10 | H5 | H6 | 120.0° | 119.9° |
H7 | C5 | C4 | H8 | 1.0° | 0.2° |