8NB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | O1 | sing | 1.43Å | 1.44Å | |
O1 | C6 | sing | 1.36Å | 1.37Å | |
C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | CL1 | sing | 1.74Å | 1.75Å | |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | N1 | sing | 1.40Å | 1.42Å | |
O2 | C8 | doub | 1.21Å | 1.24Å | |
N1 | C8 | sing | 1.35Å | 1.36Å | |
C8 | C9 | sing | 1.51Å | 1.50Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
N1 | H8 | sing | 0.97Å | 1.00Å | |
C1 | H9 | sing | 1.08Å | 1.08Å | |
C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | O1 | C6 | 119.9° | 117.0° |
O1 | C7 | H2 | 109.5° | 109.5° |
O1 | C7 | H3 | 109.5° | 109.5° |
O1 | C7 | H4 | 109.5° | 109.4° |
O1 | C6 | C1 | 126.7° | 120.0° |
O1 | C6 | C5 | 115.2° | 120.0° |
C6 | C1 | C2 | 121.0° | 120.0° |
C1 | C6 | C5 | 118.1° | 120.0° |
C6 | C1 | H9 | 119.5° | 120.0° |
C1 | C2 | C3 | 120.7° | 120.0° |
C2 | C1 | H9 | 119.5° | 120.0° |
C1 | C2 | H10 | 119.7° | 120.0° |
C6 | C5 | CL1 | 119.1° | 120.0° |
C6 | C5 | C4 | 121.3° | 120.0° |
C2 | C3 | C4 | 118.1° | 120.0° |
C2 | C3 | N1 | 123.6° | 120.0° |
C3 | C2 | H10 | 119.7° | 120.0° |
CL1 | C5 | C4 | 119.6° | 120.0° |
C5 | C4 | C3 | 120.8° | 119.9° |
C5 | C4 | H1 | 119.6° | 120.1° |
C4 | C3 | N1 | 118.2° | 120.0° |
C3 | C4 | H1 | 119.6° | 120.0° |
C3 | N1 | C8 | 129.3° | 120.0° |
C3 | N1 | H8 | 115.4° | 120.0° |
O2 | C8 | N1 | 123.8° | 120.0° |
O2 | C8 | C9 | 121.2° | 120.0° |
N1 | C8 | C9 | 115.0° | 120.0° |
C8 | N1 | H8 | 115.3° | 120.0° |
C8 | C9 | H5 | 109.5° | 109.4° |
C8 | C9 | H6 | 109.5° | 109.4° |
C8 | C9 | H7 | 109.5° | 109.5° |
H2 | C7 | H3 | 109.5° | 109.5° |
H2 | C7 | H4 | 109.5° | 109.4° |
H3 | C7 | H4 | 109.5° | 109.5° |
H5 | C9 | H6 | 109.5° | 109.5° |
H5 | C9 | H7 | 109.4° | 109.5° |
H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | O1 | C6 | C1 | 4.7° | 0.0° |
C7 | O1 | C6 | C5 | 176.7° | 179.9° |
O1 | C7 | H2 | H3 | 120.0° | 120.1° |
O1 | C7 | H2 | H4 | 120.0° | 119.9° |
O1 | C7 | H3 | H4 | 120.0° | 120.0° |
O1 | C6 | C1 | C5 | 178.6° | 180.0° |
O1 | C6 | C1 | C2 | 179.3° | 179.7° |
O1 | C6 | C5 | CL1 | 1.9° | 0.0° |
O1 | C6 | C5 | C4 | 178.9° | 180.0° |
C6 | O1 | C7 | H2 | 180.0° | 60.0° |
C6 | O1 | C7 | H3 | 60.0° | 180.0° |
C6 | O1 | C7 | H4 | 60.0° | 60.0° |
O1 | C6 | C1 | H9 | 0.8° | 0.0° |
C6 | C1 | C2 | H9 | 180.0° | 179.7° |
C6 | C1 | C2 | C3 | 0.2° | 0.4° |
C1 | C6 | C5 | CL1 | 179.4° | 180.0° |
C1 | C6 | C5 | C4 | 0.2° | 0.1° |
C6 | C1 | C2 | H10 | 179.8° | 180.0° |
C2 | C1 | C6 | C5 | 0.7° | 0.4° |
C1 | C2 | C3 | H10 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 1.6° | 0.1° |
C1 | C2 | C3 | N1 | 179.3° | 179.9° |
C6 | C5 | CL1 | C4 | 179.2° | 179.9° |
C6 | C5 | C4 | C3 | 1.2° | 0.2° |
C6 | C5 | C4 | H1 | 178.7° | 180.0° |
C5 | C6 | C1 | H9 | 179.3° | 179.9° |
C2 | C3 | C4 | C5 | 2.1° | 0.2° |
C2 | C3 | C4 | N1 | 177.8° | 180.0° |
C2 | C3 | N1 | C8 | 3.3° | 144.9° |
C2 | C3 | C4 | H1 | 177.9° | 180.0° |
C2 | C3 | N1 | H8 | 176.7° | 35.0° |
C3 | C2 | C1 | H9 | 179.8° | 179.9° |
CL1 | C5 | C4 | C3 | 178.0° | 179.7° |
CL1 | C5 | C4 | H1 | 2.0° | 0.1° |
C5 | C4 | C3 | H1 | 180.0° | 179.8° |
C5 | C4 | C3 | N1 | 179.9° | 179.8° |
C4 | C3 | N1 | C8 | 179.0° | 35.1° |
C4 | C3 | N1 | H8 | 1.0° | 144.9° |
C4 | C3 | C2 | H10 | 178.5° | 179.7° |
C3 | N1 | C8 | O2 | 8.9° | 4.6° |
C3 | N1 | C8 | H8 | 180.0° | 179.9° |
C3 | N1 | C8 | C9 | 171.7° | 175.4° |
N1 | C3 | C4 | H1 | 0.1° | 0.0° |
N1 | C3 | C2 | H10 | 0.8° | 0.3° |
O2 | C8 | N1 | C9 | 179.4° | 180.0° |
O2 | C8 | C9 | H5 | 0.0° | 120.0° |
O2 | C8 | C9 | H6 | 120.0° | 0.0° |
O2 | C8 | C9 | H7 | 120.0° | 120.0° |
O2 | C8 | N1 | H8 | 171.1° | 175.4° |
N1 | C8 | C9 | H5 | 179.3° | 60.0° |
N1 | C8 | C9 | H6 | 60.6° | 180.0° |
N1 | C8 | C9 | H7 | 59.4° | 60.0° |
C8 | C9 | H5 | H6 | 120.0° | 120.0° |
C8 | C9 | H5 | H7 | 120.0° | 120.0° |
C8 | C9 | H6 | H7 | 120.0° | 120.0° |
C9 | C8 | N1 | H8 | 8.3° | 4.6° |
H2 | C7 | H3 | H4 | 120.0° | 120.0° |
H5 | C9 | H6 | H7 | 120.0° | 120.1° |
H9 | C1 | C2 | H10 | 0.2° | 0.3° |