ES3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR01 | C02 | sing | 1.89Å | 1.93Å | |
C02 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
C02 | N06 | sing | 1.34Å | 1.34Å | Aromatic |
C03 | N04 | sing | 1.37Å | 1.34Å | Aromatic |
N04 | C05 | sing | 1.35Å | 1.37Å | Aromatic |
C05 | N06 | doub | 1.30Å | 1.37Å | Aromatic |
C03 | H03 | sing | 1.08Å | 1.08Å | |
N04 | HN04 | sing | 0.97Å | 1.00Å | |
C05 | H05 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR01 | C02 | C03 | 125.3° | 126.0° |
BR01 | C02 | N06 | 125.8° | 126.0° |
C03 | C02 | N06 | 108.9° | 108.0° |
C02 | C03 | N04 | 107.5° | 106.8° |
C02 | C03 | H03 | 126.2° | 126.6° |
C02 | N06 | C05 | 107.2° | 109.3° |
C03 | N04 | C05 | 108.0° | 107.2° |
N04 | C03 | H03 | 126.2° | 126.6° |
C03 | N04 | HN04 | 126.0° | 126.4° |
N04 | C05 | N06 | 108.5° | 108.7° |
C05 | N04 | HN04 | 126.0° | 126.4° |
N04 | C05 | H05 | 125.8° | 125.7° |
N06 | C05 | H05 | 125.7° | 125.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR01 | C02 | C03 | N06 | 179.4° | 179.7° |
BR01 | C02 | C03 | N04 | 179.6° | 180.0° |
BR01 | C02 | N06 | C05 | 179.7° | 179.9° |
BR01 | C02 | C03 | H03 | 0.4° | 0.1° |
C02 | C03 | N04 | H03 | 180.0° | 179.9° |
C02 | C03 | N04 | C05 | 0.0° | 0.0° |
C03 | C02 | N06 | C05 | 0.3° | 0.4° |
C02 | C03 | N04 | HN04 | 180.0° | 179.9° |
N06 | C02 | C03 | N04 | 0.2° | 0.3° |
C02 | N06 | C05 | N04 | 0.3° | 0.4° |
N06 | C02 | C03 | H03 | 179.8° | 179.8° |
C02 | N06 | C05 | H05 | 179.7° | 179.8° |
C03 | N04 | C05 | HN04 | 180.0° | 180.0° |
C03 | N04 | C05 | N06 | 0.2° | 0.2° |
C03 | N04 | C05 | H05 | 179.8° | 179.9° |
N04 | C05 | N06 | H05 | 180.0° | 179.8° |
C05 | N04 | C03 | H03 | 180.0° | 180.0° |
N06 | C05 | N04 | HN04 | 179.8° | 179.8° |
H03 | C03 | N04 | HN04 | 0.0° | 0.0° |
HN04 | N04 | C05 | H05 | 0.2° | 0.0° |