IDL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N1 | doub | 1.33Å | 1.32Å | Aromatic |
C | N2 | sing | 1.37Å | 1.44Å | Aromatic |
C | C5 | sing | 1.41Å | 1.37Å | Aromatic |
N1 | C8 | sing | 1.34Å | 1.34Å | Aromatic |
C2 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
N2 | C7 | sing | 1.37Å | 1.48Å | Aromatic |
O2 | C18 | doub | 1.21Å | 1.21Å | |
C3 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
O3 | C18 | sing | 1.34Å | 1.23Å | |
C4 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
C7 | C17 | sing | 1.51Å | 1.50Å | |
C17 | C18 | sing | 1.51Å | 1.48Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
HO3 | O3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C | N2 | 107.0° | 108.0° |
N1 | C | C5 | 135.0° | 132.3° |
C | N1 | C8 | 112.4° | 109.2° |
N2 | C | C5 | 118.0° | 119.6° |
C | N2 | C2 | 121.2° | 120.4° |
C | N2 | C7 | 105.4° | 107.0° |
C | C5 | C4 | 119.8° | 119.4° |
C | C5 | H5 | 120.1° | 120.4° |
N1 | C8 | C7 | 110.6° | 108.6° |
N1 | C8 | H8 | 124.7° | 125.7° |
N2 | C2 | C3 | 118.3° | 120.6° |
C2 | N2 | C7 | 133.4° | 132.6° |
N2 | C2 | H2 | 120.8° | 119.7° |
C2 | C3 | C4 | 121.2° | 120.3° |
C3 | C2 | H2 | 120.9° | 119.6° |
C2 | C3 | H3 | 119.4° | 119.9° |
N2 | C7 | C8 | 104.7° | 107.2° |
N2 | C7 | C17 | 128.4° | 126.4° |
O2 | C18 | O3 | 122.2° | 120.0° |
O2 | C18 | C17 | 117.4° | 119.9° |
C3 | C4 | C5 | 121.4° | 119.6° |
C4 | C3 | H3 | 119.4° | 119.8° |
C3 | C4 | H4 | 119.3° | 120.2° |
O3 | C18 | C17 | 120.4° | 120.0° |
C18 | O3 | HO3 | 109.5° | 117.1° |
C5 | C4 | H4 | 119.3° | 120.2° |
C4 | C5 | H5 | 120.1° | 120.3° |
C8 | C7 | C17 | 126.9° | 126.4° |
C7 | C8 | H8 | 124.7° | 125.7° |
C7 | C17 | C18 | 107.2° | 109.5° |
C7 | C17 | H17 | 110.0° | 109.5° |
C7 | C17 | H17A | 110.0° | 109.5° |
C18 | C17 | H17 | 110.0° | 109.4° |
C18 | C17 | H17A | 110.0° | 109.4° |
H17 | C17 | H17A | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C | N2 | C5 | 178.7° | 179.7° |
N1 | C | N2 | C2 | 179.7° | 180.0° |
N1 | C | N2 | C7 | 1.0° | 0.0° |
N1 | C | C5 | C4 | 178.3° | 180.0° |
C | N1 | C8 | C7 | 1.2° | 0.0° |
N1 | C | C5 | H5 | 1.7° | 0.0° |
C | N1 | C8 | H8 | 178.8° | 180.0° |
N2 | C | N1 | C8 | 1.4° | 0.0° |
C | N2 | C2 | C7 | 178.2° | 180.0° |
C | N2 | C2 | C3 | 2.0° | 0.0° |
N2 | C | C5 | C4 | 0.1° | 0.3° |
C | N2 | C7 | C8 | 0.4° | 0.0° |
C | N2 | C7 | C17 | 179.1° | 180.0° |
C | N2 | C2 | H2 | 178.0° | 180.0° |
N2 | C | C5 | H5 | 179.9° | 179.7° |
C5 | C | N1 | C8 | 179.8° | 179.7° |
C5 | C | N2 | C2 | 1.6° | 0.3° |
C5 | C | N2 | C7 | 179.8° | 179.8° |
C | C5 | C4 | C3 | 1.1° | 0.1° |
C | C5 | C4 | H5 | 180.0° | 180.0° |
C | C5 | C4 | H4 | 178.9° | 179.7° |
N1 | C8 | C7 | N2 | 0.4° | 0.0° |
N1 | C8 | C7 | H8 | 180.0° | 180.0° |
N1 | C8 | C7 | C17 | 179.9° | 180.0° |
N2 | C2 | C3 | H2 | 180.0° | 180.0° |
N2 | C2 | C3 | C4 | 0.8° | 0.3° |
C2 | N2 | C7 | C8 | 178.8° | 180.0° |
C2 | N2 | C7 | C17 | 0.7° | 0.0° |
N2 | C2 | C3 | H3 | 179.2° | 180.0° |
C3 | C2 | N2 | C7 | 179.8° | 179.9° |
C2 | C3 | C4 | H3 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.7° | 0.2° |
C2 | C3 | C4 | H4 | 179.3° | 180.0° |
N2 | C7 | C8 | C17 | 179.5° | 180.0° |
N2 | C7 | C17 | C18 | 139.8° | 95.0° |
C7 | N2 | C2 | H2 | 0.2° | 0.0° |
N2 | C7 | C8 | H8 | 179.6° | 180.0° |
N2 | C7 | C17 | H17 | 100.5° | 25.0° |
N2 | C7 | C17 | H17A | 20.2° | 145.1° |
O2 | C18 | O3 | C17 | 178.2° | 180.0° |
O2 | C18 | C17 | C7 | 173.8° | 0.0° |
O2 | C18 | C17 | H17 | 66.5° | 120.0° |
O2 | C18 | C17 | H17A | 54.2° | 120.0° |
O2 | C18 | O3 | HO3 | 0.0° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C4 | C3 | C2 | H2 | 179.2° | 179.8° |
C3 | C4 | C5 | H5 | 178.9° | 179.9° |
O3 | C18 | C17 | C7 | 4.5° | 180.0° |
O3 | C18 | C17 | H17 | 115.2° | 59.9° |
O3 | C18 | C17 | H17A | 124.1° | 60.0° |
C5 | C4 | C3 | H3 | 179.3° | 179.9° |
C8 | C7 | C17 | C18 | 39.6° | 85.0° |
C8 | C7 | C17 | H17 | 80.1° | 155.0° |
C8 | C7 | C17 | H17A | 159.2° | 35.0° |
C7 | C17 | C18 | H17 | 119.7° | 120.0° |
C7 | C17 | C18 | H17A | 119.6° | 120.0° |
C17 | C7 | C8 | H8 | 0.1° | 0.0° |
C7 | C17 | H17 | H17A | 121.1° | 120.1° |
C18 | C17 | H17 | H17A | 121.0° | 119.9° |
C17 | C18 | O3 | HO3 | 178.2° | 180.0° |
H2 | C2 | C3 | H3 | 0.9° | 0.0° |
H3 | C3 | C4 | H4 | 0.7° | 0.3° |
H4 | C4 | C5 | H5 | 1.1° | 0.3° |