N9J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CAE | sing | 1.51Å | 1.39Å | |
CAG | OAH | sing | 1.45Å | 1.44Å | |
NAK | OAL | sing | 1.42Å | 1.53Å | |
NAK | CAI | sing | 1.35Å | 1.35Å | |
CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
OAH | CAI | sing | 1.35Å | 1.37Å | |
CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
CAI | OAJ | doub | 1.22Å | 1.23Å | |
CAF | CAA | sing | 1.38Å | 1.39Å | Aromatic |
CAA | H1 | sing | 1.08Å | 1.08Å | |
CAB | H2 | sing | 1.08Å | 1.08Å | |
CAC | H3 | sing | 1.08Å | 1.08Å | |
CAD | H4 | sing | 1.08Å | 1.08Å | |
CAF | H5 | sing | 1.08Å | 1.08Å | |
CAG | H6 | sing | 1.09Å | 1.10Å | |
CAG | H7 | sing | 1.09Å | 1.10Å | |
NAK | H8 | sing | 0.97Å | 1.00Å | |
OAL | H9 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | CAD | CAE | 120.0° | 120.0° |
CAD | CAC | CAB | 119.7° | 120.0° |
CAD | CAC | H3 | 120.1° | 120.0° |
CAC | CAD | H4 | 120.0° | 120.0° |
CAD | CAE | CAG | 120.3° | 120.0° |
CAD | CAE | CAF | 120.3° | 120.0° |
CAE | CAD | H4 | 120.0° | 120.0° |
CAC | CAB | CAA | 120.2° | 120.0° |
CAC | CAB | H2 | 119.9° | 120.0° |
CAB | CAC | H3 | 120.2° | 120.0° |
CAE | CAG | OAH | 108.7° | 109.5° |
CAG | CAE | CAF | 119.4° | 120.0° |
CAE | CAG | H6 | 109.7° | 109.4° |
CAE | CAG | H7 | 109.7° | 109.5° |
CAG | OAH | CAI | 111.1° | 117.0° |
OAH | CAG | H6 | 109.7° | 109.5° |
OAH | CAG | H7 | 109.7° | 109.5° |
OAL | NAK | CAI | 118.1° | 120.0° |
OAL | NAK | H8 | 120.9° | 120.0° |
NAK | OAL | H9 | 109.5° | 114.0° |
NAK | CAI | OAH | 120.7° | 120.0° |
NAK | CAI | OAJ | 120.0° | 120.0° |
CAI | NAK | H8 | 121.0° | 119.9° |
CAE | CAF | CAA | 119.7° | 120.0° |
CAE | CAF | H5 | 120.2° | 120.0° |
OAH | CAI | OAJ | 119.3° | 120.0° |
CAB | CAA | CAF | 120.1° | 120.0° |
CAB | CAA | H1 | 119.9° | 120.1° |
CAA | CAB | H2 | 119.9° | 120.0° |
CAF | CAA | H1 | 119.9° | 119.9° |
CAA | CAF | H5 | 120.1° | 120.0° |
H6 | CAG | H7 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | CAD | CAE | H4 | 180.0° | 180.0° |
CAD | CAC | CAB | H3 | 180.0° | 179.9° |
CAC | CAD | CAE | CAG | 179.9° | 180.0° |
CAC | CAD | CAE | CAF | 0.2° | 0.2° |
CAD | CAC | CAB | CAA | 0.3° | 0.0° |
CAD | CAC | CAB | H2 | 179.7° | 179.9° |
CAE | CAD | CAC | CAB | 0.2° | 0.1° |
CAD | CAE | CAG | CAF | 179.7° | 179.8° |
CAD | CAE | CAG | OAH | 78.7° | 90.0° |
CAD | CAE | CAF | CAA | 0.6° | 0.5° |
CAE | CAD | CAC | H3 | 179.8° | 180.0° |
CAD | CAE | CAF | H5 | 179.4° | 180.0° |
CAD | CAE | CAG | H6 | 41.2° | 150.0° |
CAD | CAE | CAG | H7 | 161.4° | 29.9° |
CAC | CAB | CAA | H2 | 180.0° | 180.0° |
CAC | CAB | CAA | CAF | 0.1° | 0.3° |
CAC | CAB | CAA | H1 | 179.9° | 179.9° |
CAB | CAC | CAD | H4 | 179.8° | 179.9° |
CAE | CAG | OAH | H6 | 119.9° | 120.0° |
CAE | CAG | OAH | H7 | 119.9° | 120.0° |
CAE | CAG | OAH | CAI | 158.7° | 180.0° |
CAG | CAE | CAF | CAA | 179.7° | 179.7° |
CAG | CAE | CAD | H4 | 0.1° | 0.0° |
CAG | CAE | CAF | H5 | 0.3° | 0.2° |
CAE | CAG | H6 | H7 | 120.4° | 120.0° |
CAG | OAH | CAI | NAK | 33.9° | 180.0° |
OAH | CAG | CAE | CAF | 101.0° | 89.8° |
CAG | OAH | CAI | OAJ | 146.9° | 0.0° |
OAH | CAG | H6 | H7 | 120.4° | 120.0° |
OAL | NAK | CAI | H8 | 180.0° | 180.0° |
OAL | NAK | CAI | OAH | 179.6° | 180.0° |
OAL | NAK | CAI | OAJ | 0.4° | 0.1° |
NAK | CAI | OAH | OAJ | 179.3° | 180.0° |
CAI | NAK | OAL | H9 | 0.2° | 180.0° |
CAE | CAF | CAA | CAB | 0.5° | 0.5° |
CAE | CAF | CAA | H5 | 180.0° | 179.5° |
CAE | CAF | CAA | H1 | 179.5° | 179.7° |
CAF | CAE | CAD | H4 | 179.8° | 179.8° |
CAF | CAE | CAG | H6 | 139.1° | 30.2° |
CAF | CAE | CAG | H7 | 18.9° | 150.2° |
CAI | OAH | CAG | H6 | 81.4° | 60.0° |
CAI | OAH | CAG | H7 | 38.8° | 60.0° |
OAH | CAI | NAK | H8 | 0.4° | 0.0° |
CAB | CAA | CAF | H1 | 180.0° | 179.8° |
CAA | CAB | CAC | H3 | 179.7° | 180.0° |
CAB | CAA | CAF | H5 | 179.5° | 180.0° |
OAJ | CAI | NAK | H8 | 179.7° | 180.0° |
CAF | CAA | CAB | H2 | 180.0° | 179.8° |
H1 | CAA | CAB | H2 | 0.0° | 0.0° |
H1 | CAA | CAF | H5 | 0.5° | 0.2° |
H2 | CAB | CAC | H3 | 0.3° | 0.0° |
H3 | CAC | CAD | H4 | 0.2° | 0.0° |
H8 | NAK | OAL | H9 | 179.8° | 0.1° |