NPA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.36Å | 1.34Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.49Å | |
C2 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
C3 | N1 | sing | 1.34Å | 1.41Å | |
C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
C4 | O3 | sing | 1.35Å | 1.35Å | |
C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | O4 | doub | 1.21Å | 1.21Å | |
C8 | O5 | sing | 1.34Å | 1.28Å | |
N1 | O1 | sing | 1.22Å | 1.21Å | |
N1 | O2 | doub | 1.22Å | 1.23Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.0° | 120.5° |
C2 | C1 | C7 | 119.0° | 119.8° |
C1 | C2 | C3 | 117.8° | 120.0° |
C1 | C2 | H2 | 119.9° | 120.0° |
C6 | C1 | C7 | 122.0° | 119.7° |
C1 | C6 | C5 | 123.2° | 120.6° |
C1 | C6 | H6 | 120.3° | 119.7° |
C1 | C7 | C8 | 110.6° | 109.5° |
C1 | C7 | H71 | 111.7° | 109.5° |
C1 | C7 | H72 | 111.8° | 109.5° |
C3 | C2 | H2 | 122.3° | 120.0° |
C2 | C3 | C4 | 123.7° | 119.4° |
C2 | C3 | N1 | 114.9° | 120.3° |
C4 | C3 | N1 | 121.4° | 120.3° |
C3 | C4 | C5 | 118.0° | 119.4° |
C3 | C4 | O3 | 128.2° | 120.3° |
C3 | N1 | O1 | 121.9° | 120.0° |
C3 | N1 | O2 | 115.5° | 120.1° |
C5 | C4 | O3 | 113.8° | 120.3° |
C4 | C5 | C6 | 118.4° | 120.0° |
C4 | C5 | H5 | 121.3° | 120.0° |
C4 | O3 | HO3 | 128.3° | 106.8° |
C6 | C5 | H5 | 120.3° | 120.0° |
C5 | C6 | H6 | 116.5° | 119.7° |
C8 | C7 | H71 | 111.8° | 109.5° |
C8 | C7 | H72 | 111.8° | 109.5° |
C7 | C8 | O4 | 117.0° | 120.0° |
C7 | C8 | O5 | 117.5° | 120.0° |
H71 | C7 | H72 | 98.6° | 109.4° |
O4 | C8 | O5 | 125.2° | 120.0° |
C8 | O5 | HO5 | 117.5° | 120.0° |
O1 | N1 | O2 | 122.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 178.9° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 1.6° | 0.5° |
C1 | C2 | C3 | N1 | 177.6° | 179.7° |
C2 | C1 | C6 | C5 | 1.1° | 0.3° |
C2 | C1 | C6 | H6 | 179.0° | 179.8° |
C2 | C1 | C7 | C8 | 100.4° | 90.3° |
C2 | C1 | C7 | H71 | 24.9° | 149.7° |
C2 | C1 | C7 | H72 | 134.3° | 29.7° |
C6 | C1 | C2 | C3 | 1.5° | 0.5° |
C6 | C1 | C2 | H2 | 178.5° | 179.9° |
C1 | C6 | C5 | C4 | 0.5° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | H5 | 179.5° | 180.0° |
C6 | C1 | C7 | C8 | 78.5° | 90.0° |
C6 | C1 | C7 | H71 | 156.3° | 30.0° |
C6 | C1 | C7 | H72 | 46.9° | 149.9° |
C7 | C1 | C2 | C3 | 179.6° | 179.8° |
C7 | C1 | C2 | H2 | 0.4° | 0.2° |
C7 | C1 | C6 | C5 | 179.9° | 180.0° |
C7 | C1 | C6 | H6 | 0.1° | 0.1° |
C1 | C7 | C8 | H71 | 125.2° | 120.1° |
C1 | C7 | C8 | H72 | 125.3° | 120.0° |
C1 | C7 | H71 | H72 | 117.6° | 120.0° |
C1 | C7 | C8 | O4 | 99.0° | 0.0° |
C1 | C7 | C8 | O5 | 86.4° | 180.0° |
C2 | C3 | C4 | N1 | 179.0° | 179.8° |
C2 | C3 | C4 | C5 | 1.0° | 0.2° |
C2 | C3 | C4 | O3 | 179.7° | 179.7° |
C2 | C3 | N1 | O1 | 1.0° | 179.8° |
C2 | C3 | N1 | O2 | 179.2° | 0.2° |
H2 | C2 | C3 | C4 | 178.5° | 179.9° |
H2 | C2 | C3 | N1 | 2.4° | 0.1° |
C3 | C4 | C5 | O3 | 179.4° | 180.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.0° |
C3 | C4 | C5 | H5 | 179.6° | 180.0° |
C4 | C3 | N1 | O1 | 179.8° | 0.0° |
C4 | C3 | N1 | O2 | 0.1° | 180.0° |
C3 | C4 | O3 | HO3 | 179.9° | 90.0° |
N1 | C3 | C4 | C5 | 178.1° | 180.0° |
N1 | C3 | C4 | O3 | 1.2° | 0.1° |
C3 | N1 | O1 | O2 | 179.7° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.6° | 180.0° |
C5 | C4 | O3 | HO3 | 0.6° | 90.0° |
O3 | C4 | C5 | C6 | 179.8° | 179.9° |
O3 | C4 | C5 | H5 | 0.2° | 0.0° |
H5 | C5 | C6 | H6 | 0.4° | 0.1° |
C8 | C7 | H71 | H72 | 117.7° | 120.0° |
C7 | C8 | O4 | O5 | 174.1° | 180.0° |
C7 | C8 | O5 | HO5 | 180.0° | 180.0° |
H71 | C7 | C8 | O4 | 135.7° | 120.1° |
H71 | C7 | C8 | O5 | 38.8° | 60.0° |
H72 | C7 | C8 | O4 | 26.3° | 120.0° |
H72 | C7 | C8 | O5 | 148.3° | 60.0° |
O4 | C8 | O5 | HO5 | 5.9° | 0.0° |