3TR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
N1 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
N2 | C3 | doub | 1.31Å | 1.29Å | Aromatic |
C3 | N4 | sing | 1.34Å | 1.32Å | Aromatic |
C3 | N3A | sing | 1.40Å | 1.39Å | |
N4 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
N3A | H3A1 | sing | 0.97Å | 1.02Å | |
N3A | H3A2 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | N1 | C5 | 106.5° | 106.5° |
N2 | N1 | HN1 | 125.5° | 126.8° |
N1 | N2 | C3 | 103.4° | 106.8° |
C5 | N1 | HN1 | 128.0° | 126.7° |
N1 | C5 | N4 | 111.5° | 108.2° |
N1 | C5 | H5 | 126.1° | 125.9° |
N2 | C3 | N4 | 118.2° | 108.8° |
N2 | C3 | N3A | 124.2° | 125.6° |
N4 | C3 | N3A | 117.6° | 125.6° |
C3 | N4 | C5 | 100.4° | 109.8° |
C3 | N3A | H3A1 | 124.2° | 120.0° |
C3 | N3A | H3A2 | 107.0° | 120.1° |
N4 | C5 | H5 | 122.4° | 125.9° |
H3A1 | N3A | H3A2 | 107.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | N1 | C5 | HN1 | 180.0° | 180.0° |
N1 | N2 | C3 | N4 | 0.6° | 0.3° |
N1 | N2 | C3 | N3A | 179.9° | 180.0° |
N2 | N1 | C5 | N4 | 0.1° | 0.2° |
N2 | N1 | C5 | H5 | 179.9° | 180.0° |
C5 | N1 | N2 | C3 | 0.3° | 0.0° |
N1 | C5 | N4 | C3 | 0.3° | 0.4° |
N1 | C5 | N4 | H5 | 180.0° | 179.7° |
HN1 | N1 | N2 | C3 | 179.7° | 180.0° |
HN1 | N1 | C5 | N4 | 179.9° | 179.7° |
HN1 | N1 | C5 | H5 | 0.1° | 0.0° |
N2 | C3 | N4 | N3A | 179.6° | 179.7° |
N2 | C3 | N4 | C5 | 0.6° | 0.4° |
N2 | C3 | N3A | H3A1 | 180.0° | 0.1° |
N2 | C3 | N3A | H3A2 | 54.7° | 179.7° |
C3 | N4 | C5 | H5 | 179.7° | 179.8° |
N4 | C3 | N3A | H3A1 | 0.4° | 179.7° |
N4 | C3 | N3A | H3A2 | 124.9° | 0.7° |
N3A | C3 | N4 | C5 | 179.8° | 179.9° |
C3 | N3A | H3A1 | H3A2 | 125.3° | 179.6° |