47R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C1 | N | sing | 1.47Å | 1.47Å | |
C1 | C | sing | 1.53Å | 1.50Å | |
C2 | N | sing | 1.47Å | 1.47Å | |
N | C4 | sing | 1.37Å | 1.35Å | |
C4 | C5 | sing | 1.51Å | 1.49Å | |
C4 | N1 | doub | 1.29Å | 1.27Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
N1 | H4 | sing | 0.97Å | 1.00Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | N | 112.4° | 109.5° |
C3 | C2 | H5 | 108.8° | 109.5° |
C3 | C2 | H6 | 108.7° | 109.5° |
C2 | C3 | H7 | 109.5° | 109.5° |
C2 | C3 | H8 | 109.5° | 109.5° |
C2 | C3 | H9 | 109.5° | 109.5° |
N | C1 | C | 112.4° | 109.4° |
C1 | N | C2 | 116.2° | 120.0° |
C1 | N | C4 | 122.2° | 120.0° |
N | C1 | H10 | 108.8° | 109.4° |
N | C1 | H11 | 108.7° | 109.5° |
C | C1 | H10 | 108.7° | 109.5° |
C | C1 | H11 | 108.7° | 109.5° |
C1 | C | H12 | 109.5° | 109.4° |
C1 | C | H13 | 109.4° | 109.5° |
C1 | C | H14 | 109.5° | 109.5° |
C2 | N | C4 | 121.6° | 120.0° |
N | C2 | H5 | 108.7° | 109.4° |
N | C2 | H6 | 108.7° | 109.4° |
N | C4 | C5 | 118.3° | 120.0° |
N | C4 | N1 | 128.1° | 120.0° |
C5 | C4 | N1 | 113.6° | 120.0° |
C4 | C5 | H1 | 109.5° | 109.5° |
C4 | C5 | H2 | 109.4° | 109.4° |
C4 | C5 | H3 | 109.5° | 109.5° |
C4 | N1 | H4 | 112.0° | 120.0° |
H1 | C5 | H2 | 109.5° | 109.5° |
H1 | C5 | H3 | 109.5° | 109.5° |
H2 | C5 | H3 | 109.5° | 109.5° |
H5 | C2 | H6 | 109.5° | 109.5° |
H7 | C3 | H8 | 109.4° | 109.5° |
H7 | C3 | H9 | 109.5° | 109.5° |
H8 | C3 | H9 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.5° | 109.5° |
H12 | C | H13 | 109.5° | 109.5° |
H12 | C | H14 | 109.5° | 109.5° |
H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | N | C1 | 71.7° | 89.9° |
C3 | C2 | N | H5 | 120.5° | 120.0° |
C3 | C2 | N | H6 | 120.4° | 120.0° |
C3 | C2 | N | C4 | 107.7° | 90.0° |
C3 | C2 | H5 | H6 | 118.7° | 120.1° |
C2 | C3 | H7 | H8 | 120.0° | 120.0° |
C2 | C3 | H7 | H9 | 120.0° | 120.0° |
C2 | C3 | H8 | H9 | 120.0° | 120.0° |
N | C1 | C | H10 | 120.5° | 119.9° |
N | C1 | C | H11 | 120.4° | 120.0° |
C1 | N | C2 | C4 | 179.4° | 179.9° |
C1 | N | C4 | C5 | 178.1° | 5.6° |
C1 | N | C4 | N1 | 3.0° | 174.7° |
C1 | N | C2 | H5 | 167.8° | 30.1° |
C1 | N | C2 | H6 | 48.7° | 150.0° |
N | C1 | H10 | H11 | 118.7° | 120.0° |
N | C1 | C | H12 | 180.0° | 60.0° |
N | C1 | C | H13 | 60.0° | 60.0° |
N | C1 | C | H14 | 60.0° | 180.0° |
C | C1 | N | C2 | 104.4° | 95.2° |
C | C1 | N | C4 | 76.2° | 84.9° |
C | C1 | H10 | H11 | 118.6° | 120.0° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
C1 | C | H12 | H14 | 120.0° | 120.0° |
C1 | C | H13 | H14 | 120.0° | 120.0° |
C2 | N | C4 | C5 | 1.3° | 174.3° |
C2 | N | C4 | N1 | 177.6° | 5.4° |
N | C2 | H5 | H6 | 118.6° | 119.9° |
N | C2 | C3 | H7 | 180.0° | 60.0° |
N | C2 | C3 | H8 | 60.0° | 60.0° |
N | C2 | C3 | H9 | 60.0° | 180.0° |
C2 | N | C1 | H10 | 16.0° | 24.7° |
C2 | N | C1 | H11 | 135.1° | 144.8° |
N | C4 | C5 | N1 | 179.1° | 179.7° |
N | C4 | C5 | H1 | 180.0° | 86.1° |
N | C4 | C5 | H2 | 60.0° | 33.9° |
N | C4 | C5 | H3 | 60.0° | 153.9° |
N | C4 | N1 | H4 | 179.0° | 179.8° |
C4 | N | C2 | H5 | 12.8° | 150.0° |
C4 | N | C2 | H6 | 131.9° | 30.0° |
C4 | N | C1 | H10 | 163.4° | 155.2° |
C4 | N | C1 | H11 | 44.3° | 35.2° |
C4 | C5 | H1 | H2 | 120.0° | 119.9° |
C4 | C5 | H1 | H3 | 120.0° | 120.0° |
C4 | C5 | H2 | H3 | 120.0° | 120.0° |
C5 | C4 | N1 | H4 | 0.0° | 0.1° |
N1 | C4 | C5 | H1 | 0.9° | 94.2° |
N1 | C4 | C5 | H2 | 120.9° | 145.8° |
N1 | C4 | C5 | H3 | 119.1° | 25.8° |
H1 | C5 | H2 | H3 | 120.0° | 120.1° |
H5 | C2 | C3 | H7 | 59.6° | 180.0° |
H5 | C2 | C3 | H8 | 60.4° | 60.0° |
H5 | C2 | C3 | H9 | 179.6° | 60.1° |
H6 | C2 | C3 | H7 | 59.5° | 60.0° |
H6 | C2 | C3 | H8 | 179.6° | 179.9° |
H6 | C2 | C3 | H9 | 60.5° | 60.0° |
H7 | C3 | H8 | H9 | 120.0° | 120.0° |
H10 | C1 | C | H12 | 59.5° | 180.0° |
H10 | C1 | C | H13 | 179.5° | 59.9° |
H10 | C1 | C | H14 | 60.5° | 60.0° |
H11 | C1 | C | H12 | 59.6° | 60.0° |
H11 | C1 | C | H13 | 60.4° | 180.0° |
H11 | C1 | C | H14 | 179.6° | 60.0° |
H12 | C | H13 | H14 | 120.0° | 120.0° |