LDP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C1 | sing | 1.51Å | 1.60Å | |
C7 | C8 | sing | 1.53Å | 1.63Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C1 | C2 | doub | 1.38Å | 1.50Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.51Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.51Å | Aromatic |
C4 | O2 | sing | 1.36Å | 1.38Å | |
C2 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C3 | O1 | sing | 1.36Å | 1.38Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C8 | N1 | sing | 1.47Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
N1 | HN11 | sing | 1.01Å | 1.02Å | |
N1 | HN12 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C7 | C8 | 114.3° | 109.5° |
C1 | C7 | H71 | 110.5° | 109.5° |
C1 | C7 | H72 | 110.5° | 109.5° |
C7 | C1 | C2 | 121.9° | 119.9° |
C7 | C1 | C6 | 119.7° | 120.0° |
C8 | C7 | H71 | 110.5° | 109.4° |
C8 | C7 | H72 | 110.5° | 109.5° |
C7 | C8 | N1 | 113.0° | 109.5° |
C7 | C8 | H81 | 110.9° | 109.4° |
C7 | C8 | H82 | 110.9° | 109.5° |
H71 | C7 | H72 | 99.8° | 109.4° |
C2 | C1 | C6 | 118.4° | 120.1° |
C1 | C2 | C3 | 119.6° | 120.0° |
C1 | C2 | H2 | 121.0° | 120.0° |
C1 | C6 | C5 | 121.9° | 120.2° |
C1 | C6 | H6 | 121.9° | 119.9° |
C5 | C4 | C3 | 120.9° | 119.9° |
C5 | C4 | O2 | 117.5° | 120.1° |
C4 | C5 | C6 | 120.0° | 120.0° |
C4 | C5 | H5 | 120.9° | 120.0° |
C3 | C4 | O2 | 121.5° | 120.0° |
C4 | C3 | C2 | 119.2° | 119.8° |
C4 | C3 | O1 | 118.6° | 120.1° |
C4 | O2 | HO2 | 117.5° | 106.9° |
C3 | C2 | H2 | 119.4° | 119.9° |
C2 | C3 | O1 | 122.2° | 120.1° |
C5 | C6 | H6 | 116.2° | 119.9° |
C6 | C5 | H5 | 119.1° | 120.1° |
C3 | O1 | HO1 | 118.6° | 106.8° |
N1 | C8 | H81 | 111.0° | 109.5° |
N1 | C8 | H82 | 111.0° | 109.5° |
C8 | N1 | HN11 | 112.9° | 106.8° |
C8 | N1 | HN12 | 110.9° | 106.7° |
H81 | C8 | H82 | 99.4° | 109.4° |
HN11 | N1 | HN12 | 111.0° | 106.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C7 | C8 | H71 | 125.3° | 120.0° |
C1 | C7 | C8 | H72 | 125.3° | 120.1° |
C1 | C7 | H71 | H72 | 116.3° | 120.1° |
C7 | C1 | C2 | C6 | 180.0° | 179.8° |
C7 | C1 | C2 | C3 | 179.9° | 179.8° |
C7 | C1 | C2 | H2 | 0.1° | 0.2° |
C7 | C1 | C6 | C5 | 179.9° | 180.0° |
C7 | C1 | C6 | H6 | 0.1° | 0.0° |
C1 | C7 | C8 | N1 | 55.9° | 180.0° |
C1 | C7 | C8 | H81 | 69.4° | 60.0° |
C1 | C7 | C8 | H82 | 178.8° | 59.9° |
C8 | C7 | H71 | H72 | 116.3° | 119.9° |
C8 | C7 | C1 | C2 | 143.5° | 90.3° |
C8 | C7 | C1 | C6 | 36.5° | 89.9° |
C7 | C8 | N1 | H81 | 125.2° | 120.0° |
C7 | C8 | N1 | H82 | 125.2° | 120.1° |
C7 | C8 | H81 | H82 | 116.8° | 119.9° |
C7 | C8 | N1 | HN11 | 180.0° | 179.9° |
C7 | C8 | N1 | HN12 | 54.7° | 66.2° |
H71 | C7 | C1 | C2 | 18.3° | 149.8° |
H71 | C7 | C1 | C6 | 161.8° | 30.0° |
H71 | C7 | C8 | N1 | 178.8° | 60.0° |
H71 | C7 | C8 | H81 | 55.9° | 180.0° |
H71 | C7 | C8 | H82 | 53.6° | 60.1° |
H72 | C7 | C1 | C2 | 91.2° | 29.8° |
H72 | C7 | C1 | C6 | 88.8° | 150.0° |
H72 | C7 | C8 | N1 | 69.4° | 59.9° |
H72 | C7 | C8 | H81 | 165.3° | 60.1° |
H72 | C7 | C8 | H82 | 55.9° | 180.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.5° |
C1 | C2 | C3 | H2 | 180.0° | 179.6° |
C2 | C1 | C6 | C5 | 0.0° | 0.2° |
C2 | C1 | C6 | H6 | 180.0° | 179.8° |
C1 | C2 | C3 | O1 | 180.0° | 179.8° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.4° |
C6 | C1 | C2 | H2 | 179.9° | 180.0° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | H5 | 179.9° | 180.0° |
C5 | C4 | C3 | O2 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 0.2° | 0.3° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C5 | C4 | C3 | O1 | 179.9° | 180.0° |
C5 | C4 | O2 | HO2 | 180.0° | 90.0° |
C4 | C3 | C2 | O1 | 180.0° | 179.7° |
C4 | C3 | C2 | H2 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C3 | O1 | HO1 | 180.0° | 89.9° |
C3 | C4 | O2 | HO2 | 0.1° | 90.0° |
O2 | C4 | C3 | C2 | 179.9° | 179.7° |
O2 | C4 | C5 | C6 | 179.8° | 180.0° |
O2 | C4 | C5 | H5 | 0.1° | 0.0° |
O2 | C4 | C3 | O1 | 0.1° | 0.0° |
C2 | C3 | O1 | HO1 | 0.0° | 89.8° |
H2 | C2 | C3 | O1 | 0.0° | 0.2° |
H6 | C6 | C5 | H5 | 0.1° | 0.0° |
N1 | C8 | H81 | H82 | 116.9° | 120.0° |
C8 | N1 | HN11 | HN12 | 125.2° | 113.8° |
H81 | C8 | N1 | HN11 | 54.8° | 60.0° |
H81 | C8 | N1 | HN12 | 70.5° | 53.8° |
H82 | C8 | N1 | HN11 | 54.7° | 60.0° |
H82 | C8 | N1 | HN12 | 180.0° | 173.7° |