UVV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C5 | doub | 1.22Å | 1.22Å | |
N | C4 | sing | 1.40Å | 1.38Å | |
C5 | C4 | sing | 1.41Å | 1.48Å | |
C5 | N1 | sing | 1.35Å | 1.39Å | |
C6 | N1 | sing | 1.46Å | 1.49Å | |
C4 | C3 | doub | 1.37Å | 1.37Å | |
N1 | C1 | sing | 1.36Å | 1.42Å | |
C3 | C2 | sing | 1.40Å | 1.41Å | |
C1 | C2 | doub | 1.35Å | 1.36Å | |
C1 | C | sing | 1.51Å | 1.48Å | |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
N | H4 | sing | 0.97Å | 1.00Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
C | H6 | sing | 1.09Å | 1.10Å | |
C | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C5 | C4 | 122.7° | 120.1° |
O | C5 | N1 | 119.0° | 120.0° |
N | C4 | C5 | 115.9° | 120.4° |
N | C4 | C3 | 123.2° | 120.4° |
C4 | N | H4 | 109.5° | 120.0° |
C4 | N | H5 | 109.5° | 120.0° |
C4 | C5 | N1 | 118.3° | 119.9° |
C5 | C4 | C3 | 120.7° | 119.2° |
C5 | N1 | C6 | 116.4° | 119.6° |
C5 | N1 | C1 | 119.5° | 120.8° |
C6 | N1 | C1 | 124.1° | 119.6° |
N1 | C6 | H1 | 109.5° | 109.5° |
N1 | C6 | H2 | 109.5° | 109.5° |
N1 | C6 | H3 | 109.5° | 109.5° |
C4 | C3 | C2 | 118.6° | 119.3° |
C4 | C3 | H10 | 120.7° | 120.4° |
N1 | C1 | C2 | 120.7° | 120.9° |
N1 | C1 | C | 120.8° | 119.6° |
C3 | C2 | C1 | 122.0° | 120.0° |
C3 | C2 | H9 | 119.0° | 120.0° |
C2 | C3 | H10 | 120.7° | 120.4° |
C2 | C1 | C | 118.4° | 119.6° |
C1 | C2 | H9 | 119.0° | 120.0° |
C1 | C | H6 | 109.5° | 109.5° |
C1 | C | H7 | 109.5° | 109.5° |
C1 | C | H8 | 109.4° | 109.5° |
H1 | C6 | H2 | 109.4° | 109.4° |
H1 | C6 | H3 | 109.5° | 109.4° |
H2 | C6 | H3 | 109.5° | 109.4° |
H4 | N | H5 | 109.5° | 120.0° |
H6 | C | H7 | 109.5° | 109.5° |
H6 | C | H8 | 109.5° | 109.5° |
H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C5 | C4 | N | 9.0° | 0.1° |
O | C5 | C4 | N1 | 179.1° | 180.0° |
O | C5 | N1 | C6 | 2.8° | 0.3° |
O | C5 | C4 | C3 | 176.1° | 180.0° |
O | C5 | N1 | C1 | 177.3° | 180.0° |
N | C4 | C5 | C3 | 174.9° | 179.9° |
N | C4 | C5 | N1 | 171.9° | 179.9° |
N | C4 | C3 | C2 | 172.4° | 180.0° |
C4 | N | H4 | H5 | 120.0° | 180.0° |
N | C4 | C3 | H10 | 7.5° | 0.1° |
C4 | C5 | N1 | C6 | 178.1° | 179.7° |
C4 | C5 | N1 | C1 | 1.9° | 0.0° |
C5 | C4 | C3 | C2 | 2.1° | 0.1° |
C5 | C4 | N | H4 | 180.0° | 179.9° |
C5 | C4 | N | H5 | 60.0° | 0.1° |
C5 | C4 | C3 | H10 | 177.9° | 180.0° |
C5 | N1 | C6 | C1 | 179.9° | 179.7° |
N1 | C5 | C4 | C3 | 3.0° | 0.0° |
C5 | N1 | C1 | C2 | 0.2° | 0.0° |
C5 | N1 | C1 | C | 178.3° | 179.9° |
C5 | N1 | C6 | H1 | 180.0° | 90.3° |
C5 | N1 | C6 | H2 | 60.0° | 29.7° |
C5 | N1 | C6 | H3 | 60.0° | 149.7° |
C6 | N1 | C1 | C2 | 179.9° | 179.7° |
C6 | N1 | C1 | C | 1.8° | 0.3° |
N1 | C6 | H1 | H2 | 120.0° | 120.0° |
N1 | C6 | H1 | H3 | 120.0° | 120.0° |
N1 | C6 | H2 | H3 | 120.0° | 120.1° |
C4 | C3 | C2 | H10 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.0° | 0.1° |
C3 | C4 | N | H4 | 5.2° | 0.0° |
C3 | C4 | N | H5 | 125.3° | 180.0° |
C4 | C3 | C2 | H9 | 180.0° | 180.0° |
N1 | C1 | C2 | C3 | 1.2° | 0.1° |
N1 | C1 | C2 | C | 178.2° | 180.0° |
C1 | N1 | C6 | H1 | 0.1° | 90.0° |
C1 | N1 | C6 | H2 | 119.9° | 150.0° |
C1 | N1 | C6 | H3 | 120.1° | 30.0° |
N1 | C1 | C | H6 | 180.0° | 90.0° |
N1 | C1 | C | H7 | 60.0° | 150.0° |
N1 | C1 | C | H8 | 60.0° | 30.0° |
N1 | C1 | C2 | H9 | 178.8° | 180.0° |
C3 | C2 | C1 | H9 | 180.0° | 179.9° |
C3 | C2 | C1 | C | 179.4° | 180.0° |
C2 | C1 | C | H6 | 1.8° | 90.0° |
C2 | C1 | C | H7 | 121.8° | 30.0° |
C2 | C1 | C | H8 | 118.2° | 150.0° |
C1 | C2 | C3 | H10 | 180.0° | 180.0° |
C1 | C | H6 | H7 | 120.0° | 120.0° |
C1 | C | H6 | H8 | 120.0° | 120.0° |
C1 | C | H7 | H8 | 120.0° | 120.0° |
C | C1 | C2 | H9 | 0.6° | 0.1° |
H1 | C6 | H2 | H3 | 120.0° | 119.9° |
H6 | C | H7 | H8 | 120.0° | 120.0° |
H9 | C2 | C3 | H10 | 0.0° | 0.1° |