XJM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | sing | 1.51Å | 1.53Å | |
N03 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
N04 | N03 | sing | 1.29Å | 1.37Å | Aromatic |
N05 | N04 | doub | 1.29Å | 1.35Å | Aromatic |
N06 | N05 | sing | 1.29Å | 1.37Å | Aromatic |
C02 | N06 | sing | 1.35Å | 1.32Å | Aromatic |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | N03 | 126.0° | 126.6° |
C01 | C02 | N06 | 126.0° | 126.7° |
C02 | C01 | H012 | 109.5° | 109.4° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.5° |
C02 | N03 | N04 | 108.6° | 108.0° |
N03 | C02 | N06 | 108.0° | 106.7° |
N03 | N04 | N05 | 107.9° | 109.3° |
N04 | N05 | N06 | 105.3° | 108.9° |
N05 | N06 | C02 | 110.2° | 107.1° |
N05 | N06 | H061 | 125.0° | 126.5° |
C02 | N06 | H061 | 124.9° | 126.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | N03 | N06 | 179.6° | 179.8° |
C01 | C02 | N03 | N04 | 179.9° | 180.0° |
C01 | C02 | N06 | N05 | 180.0° | 179.9° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C02 | C01 | H012 | H011 | 120.0° | 119.9° |
C02 | C01 | H013 | H011 | 120.0° | 120.0° |
C01 | C02 | N06 | H061 | 0.0° | 0.0° |
C02 | N03 | N04 | N05 | 0.4° | 0.0° |
N03 | C02 | N06 | N05 | 0.5° | 0.4° |
N03 | C02 | C01 | H012 | 0.0° | 89.7° |
N03 | C02 | C01 | H013 | 120.0° | 30.3° |
N03 | C02 | C01 | H011 | 120.0° | 150.3° |
N03 | C02 | N06 | H061 | 179.5° | 179.7° |
N03 | N04 | N05 | N06 | 0.1° | 0.2° |
N04 | N03 | C02 | N06 | 0.5° | 0.2° |
N04 | N05 | N06 | C02 | 0.2° | 0.3° |
N04 | N05 | N06 | H061 | 179.8° | 179.8° |
N05 | N06 | C02 | H061 | 180.0° | 179.9° |
N06 | C02 | C01 | H012 | 179.5° | 90.0° |
N06 | C02 | C01 | H013 | 59.5° | 150.0° |
N06 | C02 | C01 | H011 | 60.5° | 30.0° |
H012 | C01 | H013 | H011 | 120.0° | 120.0° |