NML
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.49Å | 1.55Å | |
C1 | H11 | sing | 1.10Å | 1.10Å | |
C1 | H12 | sing | 1.10Å | 1.10Å | |
C1 | H13 | sing | 1.10Å | 1.10Å | |
C2 | N3 | sing | 1.38Å | 1.36Å | |
C2 | O2 | doub | 1.23Å | 1.24Å | |
N3 | HN3 | sing | 1.02Å | 1.00Å | |
N3 | C3 | sing | 1.45Å | 1.47Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H11 | 109.5° | 112.5° |
C2 | C1 | H12 | 109.5° | 112.4° |
C2 | C1 | H13 | 109.5° | 115.3° |
C1 | C2 | N3 | 114.6° | 114.0° |
C1 | C2 | O2 | 124.0° | 119.5° |
H11 | C1 | H12 | 109.5° | 105.3° |
H11 | C1 | H13 | 109.4° | 105.2° |
H12 | C1 | H13 | 109.5° | 105.2° |
N3 | C2 | O2 | 121.4° | 126.5° |
C2 | N3 | HN3 | 114.5° | 118.5° |
C2 | N3 | C3 | 131.0° | 123.1° |
HN3 | N3 | C3 | 114.5° | 118.4° |
N3 | C3 | H31 | 109.5° | 110.1° |
N3 | C3 | H32 | 109.5° | 110.2° |
N3 | C3 | H33 | 109.4° | 110.2° |
H31 | C3 | H32 | 109.5° | 108.8° |
H31 | C3 | H33 | 109.5° | 108.8° |
H32 | C3 | H33 | 109.5° | 108.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H11 | H12 | 120.0° | 122.8° |
C2 | C1 | H11 | H13 | 120.0° | 126.3° |
C2 | C1 | H12 | H13 | 120.0° | 126.3° |
C1 | C2 | N3 | O2 | 178.7° | 179.9° |
C1 | C2 | N3 | HN3 | 1.2° | 0.1° |
C1 | C2 | N3 | C3 | 178.8° | 179.9° |
H11 | C1 | H12 | H13 | 120.0° | 110.9° |
H11 | C1 | C2 | N3 | 115.2° | 120.8° |
H11 | C1 | C2 | O2 | 66.1° | 59.3° |
H12 | C1 | C2 | N3 | 124.8° | 120.5° |
H12 | C1 | C2 | O2 | 53.9° | 59.4° |
H13 | C1 | C2 | N3 | 4.7° | 0.1° |
H13 | C1 | C2 | O2 | 173.9° | 179.9° |
C2 | N3 | HN3 | C3 | 180.0° | 180.0° |
C2 | N3 | C3 | H31 | 113.5° | 84.9° |
C2 | N3 | C3 | H32 | 6.5° | 155.1° |
C2 | N3 | C3 | H33 | 126.5° | 35.1° |
O2 | C2 | N3 | HN3 | 179.9° | 180.0° |
O2 | C2 | N3 | C3 | 0.1° | 0.0° |
HN3 | N3 | C3 | H31 | 66.5° | 95.1° |
HN3 | N3 | C3 | H32 | 173.5° | 24.9° |
HN3 | N3 | C3 | H33 | 53.5° | 144.9° |
N3 | C3 | H31 | H32 | 120.0° | 120.8° |
N3 | C3 | H31 | H33 | 120.0° | 120.9° |
N3 | C3 | H32 | H33 | 120.0° | 120.9° |
H31 | C3 | H32 | H33 | 120.0° | 118.4° |