IAJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C8 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
C8 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
N2 | N1 | sing | 1.29Å | 1.41Å | Aromatic |
O1 | C2 | sing | 1.36Å | 1.37Å | |
N3 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
N3 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
N1 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
C2 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | S1 | sing | 1.77Å | 1.73Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | S1 | sing | 1.77Å | 1.77Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | C2 | 116.5° | 116.9° |
O1 | C1 | H5 | 109.5° | 109.5° |
O1 | C1 | H6 | 109.5° | 109.5° |
O1 | C1 | H7 | 109.5° | 109.5° |
N2 | C8 | N3 | 109.5° | 107.5° |
C8 | N2 | N1 | 108.3° | 110.1° |
N2 | C8 | H3 | 125.2° | 126.2° |
C8 | N3 | C9 | 142.6° | 138.5° |
C8 | N3 | C7 | 105.5° | 104.7° |
N3 | C8 | H3 | 125.3° | 126.2° |
N2 | N1 | C7 | 105.8° | 109.3° |
O1 | C2 | C9 | 112.6° | 119.7° |
O1 | C2 | C3 | 128.8° | 119.8° |
C9 | N3 | C7 | 111.8° | 116.9° |
N3 | C9 | C2 | 127.2° | 127.2° |
N3 | C9 | C6 | 112.2° | 115.2° |
N3 | C7 | N1 | 110.9° | 108.4° |
N3 | C7 | S1 | 115.1° | 106.8° |
N1 | C7 | S1 | 134.0° | 144.8° |
C9 | C2 | C3 | 118.6° | 120.6° |
C2 | C9 | C6 | 120.6° | 117.6° |
C2 | C3 | C4 | 120.4° | 120.8° |
C2 | C3 | H4 | 119.8° | 119.6° |
C9 | C6 | S1 | 112.1° | 106.3° |
C9 | C6 | C5 | 120.9° | 121.6° |
C7 | S1 | C6 | 88.7° | 94.8° |
C3 | C4 | C5 | 121.2° | 119.5° |
C3 | C4 | H1 | 119.4° | 120.2° |
C4 | C3 | H4 | 119.8° | 119.6° |
S1 | C6 | C5 | 127.0° | 132.1° |
C6 | C5 | C4 | 118.4° | 119.9° |
C6 | C5 | H2 | 120.8° | 120.0° |
C5 | C4 | H1 | 119.4° | 120.3° |
C4 | C5 | H2 | 120.8° | 120.0° |
H5 | C1 | H6 | 109.5° | 109.5° |
H5 | C1 | H7 | 109.5° | 109.5° |
H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | O1 | C2 | C9 | 167.1° | 180.0° |
C1 | O1 | C2 | C3 | 10.5° | 0.3° |
O1 | C1 | H5 | H6 | 120.0° | 120.0° |
O1 | C1 | H5 | H7 | 120.0° | 120.0° |
O1 | C1 | H6 | H7 | 120.0° | 120.0° |
N2 | C8 | N3 | H3 | 180.0° | 180.0° |
N2 | C8 | N3 | C9 | 179.8° | 180.0° |
N2 | C8 | N3 | C7 | 0.9° | 0.0° |
C8 | N2 | N1 | C7 | 1.1° | 0.0° |
N3 | C8 | N2 | N1 | 0.1° | 0.0° |
C8 | N3 | C9 | C7 | 178.8° | 179.9° |
C8 | N3 | C7 | N1 | 1.7° | 0.0° |
C8 | N3 | C9 | C2 | 0.7° | 0.1° |
C8 | N3 | C9 | C6 | 177.8° | 180.0° |
C8 | N3 | C7 | S1 | 179.7° | 180.0° |
N2 | N1 | C7 | N3 | 1.7° | 0.0° |
N2 | N1 | C7 | S1 | 180.0° | 180.0° |
N1 | N2 | C8 | H3 | 179.9° | 180.0° |
O1 | C2 | C9 | N3 | 0.9° | 0.1° |
O1 | C2 | C9 | C3 | 177.9° | 179.7° |
O1 | C2 | C9 | C6 | 177.5° | 180.0° |
O1 | C2 | C3 | C4 | 178.2° | 179.7° |
O1 | C2 | C3 | H4 | 1.8° | 0.3° |
C2 | O1 | C1 | H5 | 180.0° | 60.0° |
C2 | O1 | C1 | H6 | 60.0° | 60.0° |
C2 | O1 | C1 | H7 | 60.0° | 180.0° |
C9 | N3 | C7 | N1 | 179.1° | 180.0° |
N3 | C9 | C2 | C6 | 178.5° | 179.9° |
N3 | C9 | C2 | C3 | 178.8° | 179.7° |
C9 | N3 | C7 | S1 | 0.5° | 0.0° |
N3 | C9 | C6 | S1 | 1.9° | 0.0° |
N3 | C9 | C6 | C5 | 179.6° | 180.0° |
C9 | N3 | C8 | H3 | 0.2° | 0.0° |
N3 | C7 | N1 | S1 | 178.2° | 179.9° |
C7 | N3 | C9 | C2 | 179.5° | 180.0° |
C7 | N3 | C9 | C6 | 0.9° | 0.0° |
N3 | C7 | S1 | C6 | 1.3° | 0.0° |
C7 | N3 | C8 | H3 | 179.0° | 179.9° |
N1 | C7 | S1 | C6 | 179.5° | 180.0° |
C9 | C2 | C3 | C4 | 0.7° | 0.6° |
C2 | C9 | C6 | S1 | 179.4° | 180.0° |
C2 | C9 | C6 | C5 | 1.7° | 0.0° |
C9 | C2 | C3 | H4 | 179.4° | 180.0° |
C3 | C2 | C9 | C6 | 0.4° | 0.3° |
C2 | C3 | C4 | H4 | 180.0° | 179.4° |
C2 | C3 | C4 | C5 | 0.4° | 0.6° |
C2 | C3 | C4 | H1 | 179.6° | 179.7° |
C9 | C6 | S1 | C7 | 1.8° | 0.0° |
C9 | C6 | S1 | C5 | 177.6° | 180.0° |
C9 | C6 | C5 | C4 | 1.9° | 0.0° |
C9 | C6 | C5 | H2 | 178.0° | 180.0° |
C7 | S1 | C6 | C5 | 179.3° | 180.0° |
C3 | C4 | C5 | C6 | 0.9° | 0.3° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | H2 | 179.1° | 179.7° |
S1 | C6 | C5 | C4 | 179.3° | 180.0° |
S1 | C6 | C5 | H2 | 0.7° | 0.0° |
C6 | C5 | C4 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | H1 | 179.1° | 180.0° |
C5 | C4 | C3 | H4 | 179.6° | 180.0° |
H1 | C4 | C5 | H2 | 0.9° | 0.0° |
H1 | C4 | C3 | H4 | 0.4° | 0.3° |
H5 | C1 | H6 | H7 | 120.0° | 120.0° |