NIE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C2 | sing | 1.47Å | 1.46Å | |
N3 | O4 | doub | 1.22Å | 1.22Å | |
N3 | O5 | sing | 1.22Å | 1.22Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N3 | O4 | 119.3° | 120.0° |
C2 | N3 | O5 | 120.9° | 120.0° |
N3 | C2 | C1 | 111.6° | 109.5° |
N3 | C2 | H2 | 108.8° | 109.4° |
N3 | C2 | H2A | 108.3° | 109.5° |
O4 | N3 | O5 | 119.8° | 120.0° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.5° | 109.4° |
C2 | C1 | H1B | 109.5° | 109.5° |
C1 | C2 | H2 | 108.8° | 109.5° |
C1 | C2 | H2A | 108.3° | 109.5° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
H2 | C2 | H2A | 111.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N3 | O4 | O5 | 179.0° | 179.7° |
N3 | C2 | C1 | H2 | 120.0° | 120.0° |
N3 | C2 | C1 | H2A | 119.1° | 120.0° |
N3 | C2 | C1 | H1 | 75.1° | 60.0° |
N3 | C2 | C1 | H1A | 44.9° | 180.0° |
N3 | C2 | C1 | H1B | 164.9° | 60.0° |
N3 | C2 | H2 | H2A | 119.1° | 120.0° |
O4 | N3 | C2 | C1 | 111.2° | 45.0° |
O4 | N3 | C2 | H2 | 128.8° | 165.0° |
O4 | N3 | C2 | H2A | 7.9° | 75.0° |
O5 | N3 | C2 | C1 | 69.7° | 135.3° |
O5 | N3 | C2 | H2 | 50.3° | 15.3° |
O5 | N3 | C2 | H2A | 171.1° | 104.7° |
C2 | C1 | H1 | H1A | 120.0° | 120.0° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 119.2° | 120.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 164.9° | 60.0° |
H1 | C1 | C2 | H2A | 44.0° | 180.0° |
H1A | C1 | C2 | H2 | 75.1° | 60.0° |
H1A | C1 | C2 | H2A | 164.0° | 60.0° |
H1B | C1 | C2 | H2 | 44.9° | 180.0° |
H1B | C1 | C2 | H2A | 75.9° | 60.0° |