EOA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.57Å | |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.58Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | N1 | sing | 1.46Å | 1.49Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
N1 | C9 | sing | 1.35Å | 1.46Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C9 | O1 | doub | 1.21Å | 1.19Å | |
C9 | H9 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 122.0° | 119.9° |
C2 | C1 | C7 | 119.9° | 120.0° |
C1 | C2 | C3 | 118.2° | 120.0° |
C1 | C2 | H2 | 120.7° | 120.0° |
C6 | C1 | C7 | 117.9° | 120.0° |
C1 | C6 | C5 | 119.5° | 120.0° |
C1 | C6 | H6 | 120.1° | 120.0° |
C1 | C7 | C8 | 102.8° | 109.5° |
C1 | C7 | H71 | 114.7° | 109.5° |
C1 | C7 | H72 | 114.7° | 109.4° |
C3 | C2 | H2 | 121.1° | 120.0° |
C2 | C3 | C4 | 120.8° | 120.0° |
C2 | C3 | H3 | 119.7° | 120.0° |
C4 | C3 | H3 | 119.6° | 120.0° |
C3 | C4 | C5 | 119.9° | 120.0° |
C3 | C4 | H4 | 119.6° | 120.0° |
C5 | C4 | H4 | 120.5° | 120.0° |
C4 | C5 | C6 | 119.5° | 120.0° |
C4 | C5 | H5 | 120.7° | 120.0° |
C6 | C5 | H5 | 119.7° | 120.0° |
C5 | C6 | H6 | 120.4° | 120.0° |
C8 | C7 | H71 | 114.8° | 109.5° |
C8 | C7 | H72 | 114.7° | 109.5° |
C7 | C8 | N1 | 108.6° | 109.4° |
C7 | C8 | H81 | 112.5° | 109.4° |
C7 | C8 | H82 | 112.5° | 109.4° |
H71 | C7 | H72 | 95.8° | 109.5° |
N1 | C8 | H81 | 112.5° | 109.5° |
N1 | C8 | H82 | 112.5° | 109.5° |
C8 | N1 | C9 | 111.8° | 120.0° |
C8 | N1 | HN1 | 124.8° | 120.1° |
H81 | C8 | H82 | 98.0° | 109.5° |
C9 | N1 | HN1 | 123.5° | 119.9° |
N1 | C9 | O1 | 128.4° | 119.9° |
N1 | C9 | H9 | 127.9° | 120.1° |
O1 | C9 | H9 | 103.8° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 175.4° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 2.3° | 0.0° |
C1 | C2 | C3 | H3 | 177.7° | 180.0° |
C2 | C1 | C6 | C5 | 2.8° | 0.4° |
C2 | C1 | C6 | H6 | 177.2° | 180.0° |
C2 | C1 | C7 | C8 | 159.4° | 90.0° |
C2 | C1 | C7 | H71 | 75.4° | 30.0° |
C2 | C1 | C7 | H72 | 34.1° | 150.0° |
C6 | C1 | C2 | C3 | 4.0° | 0.2° |
C6 | C1 | C2 | H2 | 176.0° | 179.8° |
C1 | C6 | C5 | C4 | 0.2° | 0.4° |
C1 | C6 | C5 | H6 | 180.0° | 179.5° |
C1 | C6 | C5 | H5 | 179.9° | 179.7° |
C6 | C1 | C7 | C8 | 16.2° | 90.3° |
C6 | C1 | C7 | H71 | 109.1° | 149.7° |
C6 | C1 | C7 | H72 | 141.4° | 29.7° |
C7 | C1 | C2 | C3 | 179.3° | 180.0° |
C7 | C1 | C2 | H2 | 0.6° | 0.0° |
C7 | C1 | C6 | C5 | 178.2° | 179.8° |
C7 | C1 | C6 | H6 | 1.8° | 0.3° |
C1 | C7 | C8 | H71 | 125.2° | 120.0° |
C1 | C7 | C8 | H72 | 125.2° | 119.9° |
C1 | C7 | H71 | H72 | 120.6° | 120.0° |
C1 | C7 | C8 | N1 | 65.3° | 180.0° |
C1 | C7 | C8 | H81 | 59.9° | 60.0° |
C1 | C7 | C8 | H82 | 169.4° | 60.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.5° | 0.1° |
C2 | C3 | C4 | H4 | 179.5° | 179.9° |
H2 | C2 | C3 | C4 | 177.6° | 180.0° |
H2 | C2 | C3 | H3 | 2.3° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 1.7° | 0.1° |
C3 | C4 | C5 | H5 | 178.3° | 180.0° |
H3 | C3 | C4 | C5 | 179.5° | 180.0° |
H3 | C3 | C4 | H4 | 0.5° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.9° | 179.9° |
H4 | C4 | C5 | C6 | 178.3° | 179.8° |
H4 | C4 | C5 | H5 | 1.7° | 0.1° |
H5 | C5 | C6 | H6 | 0.1° | 0.2° |
C8 | C7 | H71 | H72 | 120.7° | 120.0° |
C7 | C8 | N1 | H81 | 125.2° | 119.9° |
C7 | C8 | N1 | H82 | 125.2° | 119.9° |
C7 | C8 | H81 | H82 | 118.4° | 119.9° |
C7 | C8 | N1 | C9 | 94.7° | 180.0° |
C7 | C8 | N1 | HN1 | 85.3° | 0.1° |
H71 | C7 | C8 | N1 | 169.4° | 60.0° |
H71 | C7 | C8 | H81 | 65.4° | 180.0° |
H71 | C7 | C8 | H82 | 44.2° | 60.0° |
H72 | C7 | C8 | N1 | 59.9° | 60.0° |
H72 | C7 | C8 | H81 | 174.9° | 59.9° |
H72 | C7 | C8 | H82 | 65.4° | 179.9° |
N1 | C8 | H81 | H82 | 118.5° | 120.1° |
C8 | N1 | C9 | HN1 | 179.9° | 179.9° |
C8 | N1 | C9 | O1 | 4.3° | 0.1° |
C8 | N1 | C9 | H9 | 175.7° | 179.8° |
H81 | C8 | N1 | C9 | 140.1° | 60.0° |
H81 | C8 | N1 | HN1 | 40.0° | 119.9° |
H82 | C8 | N1 | C9 | 30.5° | 60.1° |
H82 | C8 | N1 | HN1 | 149.5° | 120.0° |
N1 | C9 | O1 | H9 | 180.0° | 179.7° |
HN1 | N1 | C9 | O1 | 175.6° | 180.0° |
HN1 | N1 | C9 | H9 | 4.3° | 0.3° |