SZB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C3 | doub | 1.21Å | 1.18Å | |
C2 | C3 | sing | 1.48Å | 1.52Å | |
C2 | C1 | doub | 1.34Å | 1.50Å | |
C3 | N | sing | 1.34Å | 1.39Å | |
C1 | C | sing | 1.48Å | 1.51Å | |
N | C | sing | 1.34Å | 1.43Å | |
C | O | doub | 1.21Å | 1.20Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C1 | H2 | sing | 1.08Å | 1.08Å | |
N | H3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C3 | C2 | 127.5° | 125.8° |
O1 | C3 | N | 121.8° | 125.8° |
C3 | C2 | C1 | 104.5° | 106.8° |
C2 | C3 | N | 110.6° | 108.4° |
C3 | C2 | H1 | 127.7° | 126.6° |
C2 | C1 | C | 106.1° | 106.8° |
C1 | C2 | H1 | 127.7° | 126.6° |
C2 | C1 | H2 | 126.9° | 126.6° |
C3 | N | C | 109.6° | 109.6° |
C3 | N | H3 | 125.2° | 125.2° |
C1 | C | N | 109.0° | 108.4° |
C1 | C | O | 127.1° | 125.8° |
C | C1 | H2 | 127.0° | 126.6° |
N | C | O | 123.8° | 125.8° |
C | N | H3 | 125.2° | 125.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C3 | C2 | N | 176.3° | 179.7° |
O1 | C3 | C2 | C1 | 179.3° | 180.0° |
O1 | C3 | N | C | 177.3° | 179.9° |
O1 | C3 | C2 | H1 | 0.7° | 0.1° |
O1 | C3 | N | H3 | 2.7° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 179.9° |
C3 | C2 | C1 | C | 3.9° | 0.0° |
C2 | C3 | N | C | 0.7° | 0.4° |
C3 | C2 | C1 | H2 | 176.1° | 180.0° |
C2 | C3 | N | H3 | 179.3° | 179.7° |
C1 | C2 | C3 | N | 3.0° | 0.2° |
C2 | C1 | C | H2 | 180.0° | 180.0° |
C2 | C1 | C | N | 3.7° | 0.2° |
C2 | C1 | C | O | 172.4° | 180.0° |
C3 | N | C | C1 | 1.9° | 0.4° |
C3 | N | C | H3 | 180.0° | 179.9° |
C3 | N | C | O | 174.4° | 179.8° |
N | C3 | C2 | H1 | 177.0° | 179.9° |
C1 | C | N | O | 176.3° | 179.8° |
C | C1 | C2 | H1 | 176.1° | 179.9° |
C1 | C | N | H3 | 178.1° | 179.7° |
N | C | C1 | H2 | 176.3° | 179.8° |
O | C | C1 | H2 | 7.6° | 0.0° |
O | C | N | H3 | 5.6° | 0.1° |
H1 | C2 | C1 | H2 | 3.9° | 0.1° |