HLP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.22Å | 1.25Å | |
O2 | C1 | sing | 1.35Å | 1.24Å | |
C1 | C2 | sing | 1.46Å | 1.51Å | |
C2 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
C2 | O3 | sing | 1.35Å | 1.30Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
O3 | C3 | sing | 1.34Å | 1.31Å | Aromatic |
C8 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C4 | N1 | sing | 1.46Å | 1.45Å | |
N1 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
N1 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
C7 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
N2 | C6 | sing | 1.34Å | 1.33Å | Aromatic |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.08Å | 1.08Å | |
C6 | H61 | sing | 1.08Å | 1.08Å | |
C7 | H71 | sing | 1.08Å | 1.08Å | |
C8 | H81 | sing | 1.08Å | 1.08Å | |
C9 | H91 | sing | 1.08Å | 1.08Å | |
O2 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 121.2° | 120.0° |
O1 | C1 | C2 | 121.4° | 120.0° |
O2 | C1 | C2 | 117.3° | 120.0° |
C1 | O2 | H1 | 109.5° | 117.0° |
C1 | C2 | C9 | 127.1° | 126.0° |
C1 | C2 | O3 | 122.5° | 126.0° |
C9 | C2 | O3 | 110.4° | 108.0° |
C2 | C9 | C8 | 104.7° | 106.7° |
C2 | C9 | H91 | 127.7° | 126.6° |
C2 | O3 | C3 | 110.3° | 109.4° |
C9 | C8 | C3 | 104.8° | 107.2° |
C9 | C8 | H81 | 127.6° | 126.4° |
C8 | C9 | H91 | 127.7° | 126.7° |
O3 | C3 | C8 | 109.9° | 108.7° |
O3 | C3 | C4 | 124.2° | 125.6° |
C8 | C3 | C4 | 125.9° | 125.6° |
C3 | C8 | H81 | 127.6° | 126.4° |
C3 | C4 | N1 | 110.1° | 109.5° |
C3 | C4 | H42 | 109.3° | 109.5° |
C3 | C4 | H41 | 109.3° | 109.4° |
C4 | N1 | C7 | 127.7° | 126.4° |
C4 | N1 | C5 | 124.0° | 126.4° |
N1 | C4 | H42 | 109.3° | 109.5° |
N1 | C4 | H41 | 109.3° | 109.5° |
C7 | N1 | C5 | 108.3° | 107.2° |
N1 | C7 | N2 | 109.7° | 108.7° |
N1 | C7 | H71 | 125.2° | 125.7° |
N1 | C5 | C6 | 106.7° | 106.8° |
N1 | C5 | H51 | 126.6° | 126.6° |
C7 | N2 | C6 | 107.9° | 109.3° |
N2 | C7 | H71 | 125.2° | 125.7° |
C5 | C6 | N2 | 107.5° | 108.0° |
C6 | C5 | H51 | 126.6° | 126.6° |
C5 | C6 | H61 | 126.3° | 126.0° |
N2 | C6 | H61 | 126.3° | 126.0° |
H42 | C4 | H41 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 177.0° | 180.0° |
O1 | C1 | C2 | C9 | 6.3° | 0.0° |
O1 | C1 | C2 | O3 | 174.5° | 179.7° |
O1 | C1 | O2 | H1 | 0.0° | 0.0° |
O2 | C1 | C2 | C9 | 176.7° | 180.0° |
O2 | C1 | C2 | O3 | 2.6° | 0.3° |
C1 | C2 | C9 | O3 | 179.3° | 179.8° |
C1 | C2 | C9 | C8 | 179.6° | 180.0° |
C1 | C2 | O3 | C3 | 179.6° | 179.8° |
C1 | C2 | C9 | H91 | 0.4° | 0.2° |
C2 | C1 | O2 | H1 | 177.0° | 180.0° |
C2 | C9 | C8 | H91 | 180.0° | 179.7° |
C9 | C2 | O3 | C3 | 1.0° | 0.4° |
C2 | C9 | C8 | C3 | 0.7° | 0.0° |
C2 | C9 | C8 | H81 | 179.3° | 179.7° |
O3 | C2 | C9 | C8 | 1.1° | 0.3° |
C2 | O3 | C3 | C8 | 0.6° | 0.5° |
C2 | O3 | C3 | C4 | 179.8° | 179.6° |
O3 | C2 | C9 | H91 | 178.9° | 180.0° |
C9 | C8 | C3 | O3 | 0.1° | 0.3° |
C9 | C8 | C3 | H81 | 180.0° | 179.7° |
C9 | C8 | C3 | C4 | 179.5° | 179.7° |
O3 | C3 | C8 | C4 | 179.7° | 180.0° |
O3 | C3 | C4 | N1 | 80.3° | 90.0° |
O3 | C3 | C4 | H42 | 159.6° | 149.9° |
O3 | C3 | C4 | H41 | 39.8° | 30.0° |
O3 | C3 | C8 | H81 | 179.8° | 180.0° |
C8 | C3 | C4 | N1 | 100.1° | 90.0° |
C8 | C3 | C4 | H42 | 20.0° | 30.1° |
C8 | C3 | C4 | H41 | 139.8° | 150.0° |
C3 | C8 | C9 | H91 | 179.3° | 179.7° |
C3 | C4 | N1 | H42 | 120.1° | 120.0° |
C3 | C4 | N1 | H41 | 120.1° | 120.0° |
C3 | C4 | N1 | C7 | 112.5° | 89.9° |
C3 | C4 | N1 | C5 | 69.1° | 89.7° |
C3 | C4 | H42 | H41 | 119.7° | 119.9° |
C4 | C3 | C8 | H81 | 0.5° | 0.0° |
C4 | N1 | C7 | C5 | 178.5° | 179.7° |
C4 | N1 | C7 | N2 | 178.3° | 179.7° |
C4 | N1 | C5 | C6 | 178.8° | 179.7° |
N1 | C4 | H42 | H41 | 119.7° | 120.0° |
C4 | N1 | C5 | H51 | 1.2° | 0.3° |
C4 | N1 | C7 | H71 | 1.8° | 0.3° |
N1 | C7 | N2 | H71 | 180.0° | 180.0° |
C7 | N1 | C5 | C6 | 0.2° | 0.0° |
N1 | C7 | N2 | C6 | 0.7° | 0.0° |
C7 | N1 | C4 | H42 | 127.4° | 150.0° |
C7 | N1 | C4 | H41 | 7.6° | 30.1° |
C7 | N1 | C5 | H51 | 179.8° | 180.0° |
C5 | N1 | C7 | N2 | 0.3° | 0.0° |
N1 | C5 | C6 | H51 | 180.0° | 180.0° |
N1 | C5 | C6 | N2 | 0.6° | 0.0° |
C5 | N1 | C4 | H42 | 51.0° | 30.4° |
C5 | N1 | C4 | H41 | 170.8° | 150.3° |
N1 | C5 | C6 | H61 | 179.4° | 179.9° |
C5 | N1 | C7 | H71 | 179.7° | 179.9° |
C7 | N2 | C6 | C5 | 0.8° | 0.0° |
C7 | N2 | C6 | H61 | 179.2° | 179.9° |
C5 | C6 | N2 | H61 | 180.0° | 179.9° |
N2 | C6 | C5 | H51 | 179.4° | 180.0° |
C6 | N2 | C7 | H71 | 179.3° | 180.0° |
H51 | C5 | C6 | H61 | 0.6° | 0.1° |
H81 | C8 | C9 | H91 | 0.8° | 0.0° |