CR6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C9 | sing | 1.35Å | 1.34Å | |
N1 | H1N1 | sing | 0.97Å | 1.02Å | |
N1 | H2N1 | sing | 0.97Å | 1.02Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | C1 | sing | 1.53Å | 1.56Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.53Å | 1.60Å | |
C4 | C3 | sing | 1.53Å | 1.59Å | |
C4 | O4 | sing | 1.43Å | 1.38Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.50Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.41Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C1 | O5 | sing | 1.42Å | 1.49Å | |
C1 | N2 | sing | 1.47Å | 1.44Å | |
C1 | C9 | sing | 1.51Å | 1.58Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
N2 | C7 | sing | 1.35Å | 1.33Å | |
N2 | H1N2 | sing | 0.97Å | 1.02Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | O7 | doub | 1.21Å | 1.22Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.12Å | |
C9 | O9 | doub | 1.21Å | 1.23Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | N1 | H1N1 | 122.5° | 120.1° |
C9 | N1 | H2N1 | 115.7° | 120.0° |
N1 | C9 | C1 | 115.8° | 120.1° |
N1 | C9 | O9 | 122.5° | 120.0° |
H1N1 | N1 | H2N1 | 120.3° | 120.0° |
O2 | C2 | C1 | 114.7° | 109.7° |
O2 | C2 | C3 | 105.4° | 109.6° |
O2 | C2 | H2 | 110.4° | 109.5° |
C2 | O2 | HO2 | 114.7° | 106.8° |
C1 | C2 | C3 | 113.9° | 109.0° |
C1 | C2 | H2 | 101.3° | 109.5° |
C2 | C1 | O5 | 108.7° | 109.9° |
C2 | C1 | N2 | 108.9° | 109.4° |
C2 | C1 | C9 | 109.0° | 109.4° |
C3 | C2 | H2 | 111.3° | 109.5° |
C2 | C3 | C4 | 105.6° | 108.6° |
C2 | C3 | O3 | 109.7° | 109.7° |
C2 | C3 | H3 | 113.5° | 109.6° |
C5 | C4 | C3 | 110.9° | 109.0° |
C5 | C4 | O4 | 108.9° | 109.5° |
C5 | C4 | H4 | 109.1° | 109.6° |
C4 | C5 | C6 | 111.5° | 109.3° |
C4 | C5 | O5 | 111.2° | 109.8° |
C4 | C5 | H5 | 105.9° | 109.5° |
C3 | C4 | O4 | 110.0° | 109.6° |
C3 | C4 | H4 | 108.0° | 109.6° |
C4 | C3 | O3 | 113.8° | 109.6° |
C4 | C3 | H3 | 109.3° | 109.6° |
O4 | C4 | H4 | 109.9° | 109.5° |
C4 | O4 | HO4 | 108.9° | 106.8° |
C6 | C5 | O5 | 106.2° | 109.4° |
C6 | C5 | H5 | 110.9° | 109.4° |
C5 | C6 | O6 | 108.1° | 109.4° |
C5 | C6 | H61 | 112.7° | 109.5° |
C5 | C6 | H62 | 112.8° | 109.4° |
O5 | C5 | H5 | 111.3° | 109.5° |
C5 | O5 | C1 | 115.6° | 107.6° |
O6 | C6 | H61 | 112.8° | 109.5° |
O6 | C6 | H62 | 112.7° | 109.5° |
C6 | O6 | HO6 | 108.1° | 106.8° |
H61 | C6 | H62 | 97.7° | 109.5° |
O5 | C1 | N2 | 110.3° | 109.4° |
O5 | C1 | C9 | 109.4° | 109.4° |
N2 | C1 | C9 | 110.6° | 109.4° |
C1 | N2 | C7 | 135.2° | 120.0° |
C1 | N2 | H1N2 | 117.9° | 120.0° |
C1 | C9 | O9 | 120.3° | 120.0° |
O3 | C3 | H3 | 105.2° | 109.6° |
C3 | O3 | HO3 | 109.7° | 106.8° |
C7 | N2 | H1N2 | 107.0° | 120.0° |
N2 | C7 | O7 | 123.6° | 120.0° |
N2 | C7 | C8 | 114.5° | 120.0° |
O7 | C7 | C8 | 121.9° | 120.0° |
C7 | C8 | H81 | 114.5° | 109.4° |
C7 | C8 | H82 | 110.4° | 109.5° |
C7 | C8 | H83 | 110.4° | 109.4° |
H81 | C8 | H82 | 110.4° | 109.5° |
H81 | C8 | H83 | 110.4° | 109.5° |
H82 | C8 | H83 | 99.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | N1 | H1N1 | H2N1 | 165.6° | 179.9° |
N1 | C9 | C1 | C2 | 87.3° | 178.0° |
N1 | C9 | C1 | O5 | 154.0° | 61.6° |
N1 | C9 | C1 | N2 | 32.4° | 58.2° |
N1 | C9 | C1 | O9 | 166.6° | 180.0° |
H1N1 | N1 | C9 | C1 | 13.8° | 174.9° |
H1N1 | N1 | C9 | O9 | 180.0° | 5.1° |
H2N1 | N1 | C9 | C1 | 180.0° | 5.0° |
H2N1 | N1 | C9 | O9 | 13.8° | 175.0° |
O2 | C2 | C1 | C3 | 121.6° | 120.0° |
O2 | C2 | C1 | H2 | 118.9° | 120.3° |
O2 | C2 | C3 | H2 | 119.7° | 120.2° |
O2 | C2 | C3 | C4 | 174.8° | 173.7° |
O2 | C2 | C1 | O5 | 179.4° | 178.8° |
O2 | C2 | C1 | N2 | 60.5° | 58.7° |
O2 | C2 | C1 | C9 | 60.3° | 61.1° |
O2 | C2 | C3 | O3 | 51.8° | 66.5° |
O2 | C2 | C3 | H3 | 65.5° | 53.9° |
C1 | C2 | C3 | H2 | 113.7° | 119.8° |
C1 | C2 | O2 | HO2 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 58.6° | 53.7° |
C2 | C1 | O5 | C5 | 54.9° | 67.6° |
C2 | C1 | O5 | N2 | 119.3° | 120.1° |
C2 | C1 | O5 | C9 | 118.9° | 120.1° |
C2 | C1 | N2 | C9 | 119.8° | 119.8° |
C1 | C2 | C3 | O3 | 178.4° | 173.5° |
C1 | C2 | C3 | H3 | 61.1° | 66.1° |
C2 | C1 | N2 | C7 | 165.9° | 56.0° |
C2 | C1 | N2 | H1N2 | 14.1° | 124.0° |
C2 | C1 | C9 | O9 | 106.1° | 2.0° |
C3 | C2 | O2 | HO2 | 53.9° | 60.0° |
C2 | C3 | C4 | C5 | 55.4° | 53.7° |
C2 | C3 | C4 | O3 | 120.4° | 119.9° |
C2 | C3 | C4 | H3 | 122.4° | 119.7° |
C2 | C3 | C4 | O4 | 175.9° | 173.6° |
C2 | C3 | C4 | H4 | 64.1° | 66.2° |
C3 | C2 | C1 | O5 | 57.8° | 61.2° |
C3 | C2 | C1 | N2 | 178.0° | 178.7° |
C3 | C2 | C1 | C9 | 61.3° | 58.9° |
C2 | C3 | O3 | H3 | 122.4° | 120.4° |
C2 | C3 | O3 | HO3 | 180.0° | 179.3° |
H2 | C2 | O2 | HO2 | 66.4° | 60.2° |
H2 | C2 | C3 | C4 | 55.1° | 66.1° |
H2 | C2 | C1 | O5 | 61.7° | 58.5° |
H2 | C2 | C1 | N2 | 58.4° | 61.6° |
H2 | C2 | C1 | C9 | 179.1° | 178.6° |
H2 | C2 | C3 | O3 | 67.9° | 53.7° |
H2 | C2 | C3 | H3 | 174.8° | 174.1° |
C5 | C4 | C3 | O4 | 120.5° | 119.9° |
C5 | C4 | C3 | H4 | 119.5° | 119.9° |
C5 | C4 | O4 | H4 | 119.5° | 120.2° |
C4 | C5 | C6 | O5 | 121.3° | 120.3° |
C4 | C5 | C6 | H5 | 117.7° | 119.8° |
C4 | C5 | O5 | H5 | 117.8° | 120.2° |
C4 | C5 | C6 | O6 | 56.6° | 179.7° |
C4 | C5 | C6 | H61 | 178.1° | 59.7° |
C4 | C5 | C6 | H62 | 68.6° | 60.3° |
C4 | C5 | O5 | C1 | 55.0° | 67.6° |
C5 | C4 | C3 | O3 | 175.8° | 173.7° |
C5 | C4 | C3 | H3 | 67.0° | 66.0° |
C5 | C4 | O4 | HO4 | 180.0° | 60.1° |
C3 | C4 | O4 | H4 | 118.8° | 120.2° |
C3 | C4 | C5 | C6 | 173.2° | 178.6° |
C3 | C4 | C5 | O5 | 54.9° | 61.3° |
C3 | C4 | C5 | H5 | 66.1° | 58.9° |
C4 | C3 | O3 | H3 | 119.6° | 120.4° |
C4 | C3 | O3 | HO3 | 62.0° | 60.0° |
C3 | C4 | O4 | HO4 | 58.3° | 179.6° |
O4 | C4 | C5 | C6 | 65.6° | 58.7° |
O4 | C4 | C5 | O5 | 176.0° | 178.8° |
O4 | C4 | C5 | H5 | 55.1° | 61.0° |
O4 | C4 | C3 | O3 | 63.7° | 66.5° |
O4 | C4 | C3 | H3 | 53.5° | 53.9° |
H4 | C4 | C5 | C6 | 54.4° | 61.5° |
H4 | C4 | C5 | O5 | 63.9° | 58.6° |
H4 | C4 | C5 | H5 | 175.1° | 178.8° |
H4 | C4 | C3 | O3 | 56.3° | 53.7° |
H4 | C4 | C3 | H3 | 173.5° | 174.1° |
H4 | C4 | O4 | HO4 | 60.5° | 60.2° |
C6 | C5 | O5 | H5 | 120.8° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 119.9° |
C5 | C6 | H61 | H62 | 118.7° | 120.0° |
C6 | C5 | O5 | C1 | 176.4° | 172.4° |
C5 | C6 | O6 | HO6 | 179.9° | 180.0° |
O5 | C5 | C6 | O6 | 64.7° | 60.0° |
O5 | C5 | C6 | H61 | 60.6° | 180.0° |
O5 | C5 | C6 | H62 | 170.1° | 60.0° |
C5 | O5 | C1 | N2 | 174.2° | 172.3° |
C5 | O5 | C1 | C9 | 64.0° | 52.5° |
H5 | C5 | C6 | O6 | 174.3° | 59.9° |
H5 | C5 | C6 | H61 | 60.4° | 60.1° |
H5 | C5 | C6 | H62 | 49.1° | 179.9° |
H5 | C5 | O5 | C1 | 62.8° | 52.6° |
O6 | C6 | H61 | H62 | 118.6° | 120.0° |
H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
O5 | C1 | N2 | C9 | 121.0° | 119.8° |
O5 | C1 | N2 | C7 | 74.9° | 64.5° |
O5 | C1 | N2 | H1N2 | 105.0° | 115.5° |
O5 | C1 | C9 | O9 | 12.6° | 118.4° |
C1 | N2 | C7 | H1N2 | 180.0° | 180.0° |
C1 | N2 | C7 | O7 | 1.2° | 5.4° |
C1 | N2 | C7 | C8 | 178.9° | 174.6° |
N2 | C1 | C9 | O9 | 134.2° | 121.8° |
C9 | C1 | N2 | C7 | 46.1° | 175.8° |
C9 | C1 | N2 | H1N2 | 133.9° | 4.2° |
H3 | C3 | O3 | HO3 | 57.6° | 60.4° |
N2 | C7 | O7 | C8 | 177.5° | 180.0° |
N2 | C7 | C8 | H81 | 180.0° | 180.0° |
N2 | C7 | C8 | H82 | 54.7° | 60.0° |
N2 | C7 | C8 | H83 | 54.7° | 60.0° |
H1N2 | N2 | C7 | O7 | 178.8° | 174.6° |
H1N2 | N2 | C7 | C8 | 1.1° | 5.4° |
O7 | C7 | C8 | H81 | 2.3° | 0.1° |
O7 | C7 | C8 | H82 | 123.0° | 120.0° |
O7 | C7 | C8 | H83 | 127.6° | 120.0° |
C7 | C8 | H81 | H82 | 125.2° | 120.1° |
C7 | C8 | H81 | H83 | 125.3° | 119.9° |
C7 | C8 | H82 | H83 | 116.2° | 120.0° |
H81 | C8 | H82 | H83 | 116.3° | 120.0° |