JGD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C03 | N02 | sing | 1.47Å | 1.48Å | |
C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
C08 | N07 | sing | 1.32Å | 1.36Å | Aromatic |
N02 | C04 | sing | 1.39Å | 1.38Å | |
N02 | C01 | sing | 1.47Å | 1.47Å | |
C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
N07 | C06 | doub | 1.32Å | 1.36Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H033 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | N02 | C04 | 121.0° | 120.0° |
C03 | N02 | C01 | 120.0° | 120.0° |
N02 | C03 | H032 | 109.5° | 109.5° |
N02 | C03 | H033 | 109.5° | 109.4° |
N02 | C03 | H031 | 109.5° | 109.4° |
C08 | C09 | C04 | 121.7° | 119.1° |
C09 | C08 | N07 | 120.4° | 120.8° |
C09 | C08 | H081 | 119.8° | 119.6° |
C08 | C09 | H091 | 119.1° | 120.4° |
C09 | C04 | N02 | 122.9° | 120.9° |
C09 | C04 | C05 | 115.5° | 118.2° |
C04 | C09 | H091 | 119.2° | 120.5° |
C08 | N07 | C06 | 119.9° | 121.9° |
N07 | C08 | H081 | 119.8° | 119.6° |
C04 | N02 | C01 | 118.8° | 120.0° |
N02 | C04 | C05 | 121.3° | 120.9° |
N02 | C01 | H011 | 109.5° | 109.5° |
N02 | C01 | H012 | 109.5° | 109.5° |
N02 | C01 | H013 | 109.5° | 109.5° |
C04 | C05 | C06 | 121.3° | 119.1° |
C04 | C05 | H051 | 119.3° | 120.5° |
N07 | C06 | C05 | 120.9° | 120.8° |
N07 | C06 | H061 | 119.5° | 119.6° |
C06 | C05 | H051 | 119.3° | 120.4° |
C05 | C06 | H061 | 119.6° | 119.6° |
H011 | C01 | H012 | 109.4° | 109.5° |
H011 | C01 | H013 | 109.4° | 109.5° |
H012 | C01 | H013 | 109.4° | 109.4° |
H032 | C03 | H033 | 109.5° | 109.5° |
H032 | C03 | H031 | 109.5° | 109.5° |
H033 | C03 | H031 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | N02 | C04 | C09 | 0.4° | 0.2° |
C03 | N02 | C04 | C01 | 175.0° | 180.0° |
C03 | N02 | C04 | C05 | 172.9° | 180.0° |
C03 | N02 | C01 | H011 | 180.0° | 90.0° |
C03 | N02 | C01 | H012 | 60.0° | 30.0° |
C03 | N02 | C01 | H013 | 60.0° | 149.9° |
N02 | C03 | H032 | H033 | 120.0° | 120.0° |
N02 | C03 | H032 | H031 | 120.0° | 120.0° |
N02 | C03 | H033 | H031 | 120.0° | 119.9° |
C08 | C09 | C04 | H091 | 180.0° | 179.5° |
C09 | C08 | N07 | H081 | 180.0° | 179.7° |
C08 | C09 | C04 | N02 | 177.2° | 179.7° |
C08 | C09 | C04 | C05 | 3.5° | 0.6° |
C09 | C08 | N07 | C06 | 0.7° | 0.3° |
C04 | C09 | C08 | N07 | 1.1° | 0.6° |
C09 | C04 | N02 | C05 | 173.3° | 179.7° |
C09 | C04 | N02 | C01 | 175.4° | 179.7° |
C09 | C04 | C05 | C06 | 4.5° | 0.3° |
C09 | C04 | C05 | H051 | 175.5° | 179.7° |
C04 | C09 | C08 | H081 | 178.9° | 179.7° |
C08 | N07 | C06 | C05 | 0.3° | 0.0° |
C08 | N07 | C06 | H061 | 179.7° | 180.0° |
N07 | C08 | C09 | H091 | 178.9° | 179.9° |
N02 | C04 | C05 | C06 | 178.3° | 180.0° |
C04 | N02 | C01 | H011 | 5.0° | 90.0° |
C04 | N02 | C01 | H012 | 125.0° | 150.0° |
C04 | N02 | C01 | H013 | 115.0° | 30.0° |
C04 | N02 | C03 | H032 | 180.0° | 90.0° |
C04 | N02 | C03 | H033 | 60.0° | 150.0° |
C04 | N02 | C03 | H031 | 60.0° | 30.1° |
N02 | C04 | C05 | H051 | 1.7° | 0.0° |
N02 | C04 | C09 | H091 | 2.8° | 0.2° |
C01 | N02 | C04 | C05 | 2.1° | 0.0° |
N02 | C01 | H011 | H012 | 120.0° | 120.0° |
N02 | C01 | H011 | H013 | 120.0° | 120.0° |
N02 | C01 | H012 | H013 | 120.0° | 120.0° |
C01 | N02 | C03 | H032 | 5.1° | 90.0° |
C01 | N02 | C03 | H033 | 125.1° | 30.1° |
C01 | N02 | C03 | H031 | 114.9° | 150.0° |
C04 | C05 | C06 | N07 | 3.0° | 0.0° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C04 | C05 | C06 | H061 | 177.0° | 180.0° |
C05 | C04 | C09 | H091 | 176.4° | 180.0° |
N07 | C06 | C05 | H061 | 180.0° | 179.9° |
N07 | C06 | C05 | H051 | 177.0° | 180.0° |
C06 | N07 | C08 | H081 | 179.3° | 180.0° |
H011 | C01 | H012 | H013 | 119.9° | 120.1° |
H032 | C03 | H033 | H031 | 120.0° | 120.1° |
H051 | C05 | C06 | H061 | 3.0° | 0.1° |
H081 | C08 | C09 | H091 | 1.1° | 0.2° |