LDB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S01 | C02 | doub | 1.71Å | 1.58Å | |
C03 | C02 | sing | 1.41Å | 1.48Å | |
C03 | C04 | doub | 1.35Å | 1.34Å | |
C02 | N01 | sing | 1.35Å | 1.42Å | |
C04 | N02 | sing | 1.37Å | 1.41Å | |
N01 | C01 | sing | 1.35Å | 1.46Å | |
N02 | C01 | sing | 1.35Å | 1.42Å | |
C01 | O01 | doub | 1.22Å | 1.24Å | |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N02 | H2 | sing | 0.97Å | 1.00Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S01 | C02 | C03 | 124.3° | 120.3° |
S01 | C02 | N01 | 122.3° | 120.3° |
C02 | C03 | C04 | 124.6° | 119.1° |
C03 | C02 | N01 | 113.4° | 119.4° |
C02 | C03 | H3 | 117.7° | 120.5° |
C03 | C04 | N02 | 120.3° | 119.7° |
C04 | C03 | H3 | 117.7° | 120.4° |
C03 | C04 | H4 | 119.8° | 120.2° |
C02 | N01 | C01 | 123.6° | 120.3° |
C02 | N01 | H1 | 118.2° | 119.8° |
C04 | N02 | C01 | 120.9° | 120.5° |
C04 | N02 | H2 | 119.6° | 119.7° |
N02 | C04 | H4 | 119.9° | 120.1° |
N01 | C01 | N02 | 117.2° | 121.0° |
N01 | C01 | O01 | 121.1° | 119.5° |
C01 | N01 | H1 | 118.2° | 119.9° |
N02 | C01 | O01 | 121.7° | 119.5° |
C01 | N02 | H2 | 119.6° | 119.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S01 | C02 | C03 | N01 | 179.5° | 180.0° |
S01 | C02 | C03 | C04 | 179.2° | 180.0° |
S01 | C02 | N01 | C01 | 179.2° | 180.0° |
S01 | C02 | N01 | H1 | 0.8° | 0.2° |
S01 | C02 | C03 | H3 | 0.8° | 0.0° |
C02 | C03 | C04 | H3 | 180.0° | 180.0° |
C02 | C03 | C04 | N02 | 0.2° | 0.2° |
C03 | C02 | N01 | C01 | 0.3° | 0.0° |
C03 | C02 | N01 | H1 | 179.7° | 179.8° |
C02 | C03 | C04 | H4 | 179.8° | 180.0° |
C04 | C03 | C02 | N01 | 0.2° | 0.0° |
C03 | C04 | N02 | H4 | 180.0° | 179.8° |
C03 | C04 | N02 | C01 | 0.2° | 0.5° |
C03 | C04 | N02 | H2 | 179.8° | 180.0° |
C02 | N01 | C01 | H1 | 180.0° | 179.8° |
C02 | N01 | C01 | N02 | 0.3° | 0.2° |
C02 | N01 | C01 | O01 | 179.6° | 179.7° |
N01 | C02 | C03 | H3 | 179.7° | 180.0° |
C04 | N02 | C01 | N01 | 0.2° | 0.5° |
C04 | N02 | C01 | H2 | 180.0° | 179.5° |
C04 | N02 | C01 | O01 | 179.7° | 179.4° |
N02 | C04 | C03 | H3 | 179.8° | 179.7° |
N01 | C01 | N02 | O01 | 179.9° | 180.0° |
N01 | C01 | N02 | H2 | 179.7° | 180.0° |
N02 | C01 | N01 | H1 | 179.7° | 179.9° |
C01 | N02 | C04 | H4 | 179.8° | 179.7° |
O01 | C01 | N01 | H1 | 0.4° | 0.1° |
O01 | C01 | N02 | H2 | 0.3° | 0.0° |
H2 | N02 | C04 | H4 | 0.2° | 0.2° |
H3 | C03 | C04 | H4 | 0.2° | 0.1° |