CKB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2A | N1 | sing | 1.35Å | 1.44Å | |
C2A | N3 | sing | 1.35Å | 1.37Å | |
C2A | O2A | doub | 1.22Å | 1.24Å | |
C4A | C5A | sing | 1.42Å | 1.51Å | |
C4A | N3 | sing | 1.35Å | 1.41Å | |
C4A | O4A | doub | 1.22Å | 1.24Å | |
C5A | C6A | doub | 1.35Å | 1.37Å | |
C5A | C7 | sing | 1.51Å | 1.52Å | |
C6A | N1 | sing | 1.37Å | 1.46Å | |
N1 | C1 | sing | 1.46Å | 1.50Å | |
C1 | C2 | sing | 1.53Å | 1.60Å | |
C1 | O5 | sing | 1.43Å | 1.47Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | O4 | sing | 1.43Å | 1.46Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.43Å | 1.49Å | |
C6 | O6 | sing | 1.43Å | 1.48Å | |
C6A | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C7 | H7B | sing | 1.09Å | 1.10Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2A | N3 | 116.3° | 121.0° |
N1 | C2A | O2A | 127.0° | 119.5° |
C2A | N1 | C6A | 122.4° | 120.6° |
C2A | N1 | C1 | 111.1° | 119.7° |
N3 | C2A | O2A | 116.8° | 119.5° |
C2A | N3 | C4A | 123.2° | 120.2° |
C2A | N3 | HN3 | 118.4° | 119.9° |
C5A | C4A | N3 | 121.6° | 119.4° |
C5A | C4A | O4A | 121.5° | 120.3° |
C4A | C5A | C6A | 114.8° | 119.1° |
C4A | C5A | C7 | 124.5° | 120.5° |
N3 | C4A | O4A | 116.9° | 120.3° |
C4A | N3 | HN3 | 118.4° | 119.9° |
C6A | C5A | C7 | 120.6° | 120.4° |
C5A | C6A | N1 | 121.7° | 119.7° |
C5A | C6A | H6 | 119.1° | 120.2° |
C5A | C7 | H7 | 109.5° | 109.4° |
C5A | C7 | H7A | 109.5° | 109.4° |
C5A | C7 | H7B | 109.4° | 109.5° |
C6A | N1 | C1 | 126.5° | 119.7° |
N1 | C6A | H6 | 119.1° | 120.1° |
N1 | C1 | C2 | 109.5° | 109.5° |
N1 | C1 | O5 | 108.3° | 109.5° |
N1 | C1 | H1 | 112.6° | 109.5° |
C2 | C1 | O5 | 115.8° | 109.4° |
C1 | C2 | C3 | 105.8° | 109.2° |
C1 | C2 | O2 | 112.9° | 109.5° |
C2 | C1 | H1 | 104.6° | 109.5° |
C1 | C2 | H2 | 110.8° | 109.5° |
C1 | O5 | C5 | 109.4° | 114.1° |
O5 | C1 | H1 | 105.9° | 109.5° |
C3 | C2 | O2 | 112.6° | 109.5° |
C2 | C3 | C4 | 110.9° | 109.1° |
C2 | C3 | O3 | 108.8° | 109.5° |
C3 | C2 | H2 | 111.1° | 109.5° |
C2 | C3 | H3 | 109.6° | 109.6° |
O2 | C2 | H2 | 103.8° | 109.6° |
C2 | O2 | HO2 | 109.5° | 113.9° |
C4 | C3 | O3 | 111.0° | 109.5° |
C3 | C4 | C5 | 109.4° | 109.2° |
C3 | C4 | O4 | 110.1° | 109.6° |
C4 | C3 | H3 | 107.2° | 109.5° |
C3 | C4 | H4 | 109.3° | 109.5° |
O3 | C3 | H3 | 109.4° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | O4 | 110.1° | 109.5° |
C4 | C5 | C6 | 113.1° | 109.5° |
C4 | C5 | O5 | 112.4° | 109.4° |
C5 | C4 | H4 | 109.3° | 109.5° |
C4 | C5 | H5 | 103.9° | 109.5° |
O4 | C4 | H4 | 108.6° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | O5 | 106.5° | 109.5° |
C5 | C6 | O6 | 108.2° | 109.5° |
C6 | C5 | H5 | 110.1° | 109.5° |
C5 | C6 | H61 | 109.9° | 109.5° |
C5 | C6 | H62 | 110.2° | 109.5° |
O5 | C5 | H5 | 110.8° | 109.5° |
O6 | C6 | H61 | 109.9° | 109.5° |
O6 | C6 | H62 | 110.2° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H7 | C7 | H7A | 109.5° | 109.4° |
H7 | C7 | H7B | 109.5° | 109.5° |
H7A | C7 | H7B | 109.5° | 109.6° |
H61 | C6 | H62 | 108.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2A | N3 | O2A | 179.9° | 179.7° |
N1 | C2A | N3 | C4A | 0.3° | 0.0° |
C2A | N1 | C6A | C5A | 0.1° | 0.0° |
C2A | N1 | C6A | C1 | 179.7° | 180.0° |
C2A | N1 | C1 | C2 | 137.3° | 65.0° |
C2A | N1 | C1 | O5 | 95.5° | 54.9° |
C2A | N1 | C6A | H6 | 179.9° | 180.0° |
N1 | C2A | N3 | HN3 | 179.8° | 180.0° |
C2A | N1 | C1 | H1 | 21.2° | 174.9° |
C2A | N3 | C4A | C5A | 0.1° | 0.0° |
C2A | N3 | C4A | HN3 | 180.0° | 180.0° |
C2A | N3 | C4A | O4A | 179.7° | 180.0° |
N3 | C2A | N1 | C6A | 0.3° | 0.0° |
N3 | C2A | N1 | C1 | 180.0° | 180.0° |
O2A | C2A | N3 | C4A | 179.7° | 179.7° |
O2A | C2A | N1 | C6A | 179.6° | 179.7° |
O2A | C2A | N1 | C1 | 0.1° | 0.3° |
O2A | C2A | N3 | HN3 | 0.3° | 0.3° |
C5A | C4A | N3 | O4A | 179.8° | 179.9° |
C4A | C5A | C6A | C7 | 179.8° | 179.9° |
C4A | C5A | C6A | N1 | 0.0° | 0.1° |
C4A | C5A | C6A | H6 | 180.0° | 180.0° |
C4A | C5A | C7 | H7 | 127.1° | 0.0° |
C4A | C5A | C7 | H7A | 112.9° | 119.9° |
C4A | C5A | C7 | H7B | 7.1° | 120.0° |
C5A | C4A | N3 | HN3 | 179.9° | 180.0° |
N3 | C4A | C5A | C6A | 0.1° | 0.1° |
N3 | C4A | C5A | C7 | 179.7° | 180.0° |
O4A | C4A | C5A | C6A | 179.8° | 180.0° |
O4A | C4A | C5A | C7 | 0.1° | 0.0° |
O4A | C4A | N3 | HN3 | 0.3° | 0.0° |
C5A | C6A | N1 | H6 | 180.0° | 179.9° |
C5A | C6A | N1 | C1 | 179.8° | 179.9° |
C6A | C5A | C7 | H7 | 52.6° | 179.9° |
C6A | C5A | C7 | H7A | 67.4° | 60.0° |
C6A | C5A | C7 | H7B | 172.6° | 60.1° |
C7 | C5A | C6A | N1 | 179.7° | 180.0° |
C7 | C5A | C6A | H6 | 0.3° | 0.0° |
C5A | C7 | H7 | H7A | 120.0° | 119.9° |
C5A | C7 | H7 | H7B | 120.0° | 120.0° |
C5A | C7 | H7A | H7B | 120.0° | 120.1° |
C6A | N1 | C1 | C2 | 43.0° | 115.0° |
C6A | N1 | C1 | O5 | 84.2° | 125.1° |
C6A | N1 | C1 | H1 | 159.1° | 5.1° |
N1 | C1 | C2 | O5 | 122.9° | 120.0° |
N1 | C1 | C2 | H1 | 121.0° | 120.1° |
N1 | C1 | O5 | H1 | 121.1° | 120.0° |
N1 | C1 | C2 | C3 | 179.2° | 177.6° |
N1 | C1 | C2 | O2 | 57.3° | 62.5° |
N1 | C1 | O5 | C5 | 180.0° | 178.9° |
C1 | N1 | C6A | H6 | 0.2° | 0.0° |
N1 | C1 | C2 | H2 | 58.6° | 57.6° |
C2 | C1 | O5 | H1 | 115.5° | 120.0° |
C1 | C2 | C3 | O2 | 123.7° | 119.9° |
C1 | C2 | C3 | H2 | 120.3° | 119.9° |
C1 | C2 | O2 | H2 | 120.0° | 120.1° |
C1 | C2 | C3 | C4 | 56.1° | 57.0° |
C1 | C2 | C3 | O3 | 178.5° | 176.9° |
C2 | C1 | O5 | C5 | 56.5° | 61.2° |
C1 | C2 | C3 | H3 | 62.0° | 62.9° |
C1 | C2 | O2 | HO2 | 120.4° | 180.0° |
O5 | C1 | C2 | C3 | 56.3° | 57.6° |
O5 | C1 | C2 | O2 | 179.9° | 177.5° |
C1 | O5 | C5 | C4 | 55.8° | 61.1° |
C1 | O5 | C5 | C6 | 179.8° | 178.8° |
O5 | C1 | C2 | H2 | 64.2° | 62.3° |
C1 | O5 | C5 | H5 | 60.0° | 58.8° |
C3 | C2 | O2 | H2 | 120.2° | 120.2° |
C2 | C3 | C4 | O3 | 121.0° | 119.9° |
C2 | C3 | C4 | H3 | 119.6° | 119.9° |
C2 | C3 | O3 | H3 | 119.6° | 120.2° |
C2 | C3 | C4 | C5 | 59.3° | 57.0° |
C2 | C3 | C4 | O4 | 179.6° | 176.9° |
C3 | C2 | C1 | H1 | 59.9° | 62.4° |
C2 | C3 | C4 | H4 | 60.3° | 62.9° |
C3 | C2 | O2 | HO2 | 119.9° | 60.4° |
C2 | C3 | O3 | HO3 | 52.5° | 180.0° |
O2 | C2 | C3 | C4 | 179.8° | 176.9° |
O2 | C2 | C3 | O3 | 57.8° | 63.3° |
O2 | C2 | C1 | H1 | 63.7° | 57.5° |
O2 | C2 | C3 | H3 | 61.7° | 57.0° |
C4 | C3 | O3 | H3 | 118.1° | 120.2° |
C3 | C4 | C5 | O4 | 121.1° | 119.9° |
C3 | C4 | C5 | H4 | 119.7° | 119.9° |
C3 | C4 | O4 | H4 | 119.7° | 120.2° |
C3 | C4 | C5 | C6 | 179.2° | 177.6° |
C3 | C4 | C5 | O5 | 58.5° | 57.6° |
C4 | C3 | C2 | H2 | 64.2° | 62.9° |
C3 | C4 | C5 | H5 | 61.4° | 62.4° |
C4 | C3 | O3 | HO3 | 69.7° | 60.4° |
C3 | C4 | O4 | HO4 | 94.3° | 60.0° |
O3 | C3 | C4 | C5 | 179.7° | 176.9° |
O3 | C3 | C4 | O4 | 58.6° | 63.2° |
O3 | C3 | C2 | H2 | 58.1° | 57.0° |
O3 | C3 | C4 | H4 | 60.7° | 57.0° |
C5 | C4 | O4 | H4 | 119.7° | 120.1° |
C4 | C5 | C6 | O5 | 124.0° | 120.0° |
C4 | C5 | C6 | H5 | 115.7° | 120.0° |
C4 | C5 | O5 | H5 | 115.8° | 119.9° |
C4 | C5 | C6 | O6 | 63.5° | 175.0° |
C5 | C4 | C3 | H3 | 60.2° | 62.9° |
C4 | C5 | C6 | H61 | 176.5° | 55.0° |
C4 | C5 | C6 | H62 | 57.0° | 65.1° |
C5 | C4 | O4 | HO4 | 145.0° | 179.7° |
O4 | C4 | C5 | C6 | 59.6° | 62.5° |
O4 | C4 | C5 | O5 | 179.7° | 177.5° |
O4 | C4 | C3 | H3 | 60.9° | 57.0° |
O4 | C4 | C5 | H5 | 59.8° | 57.6° |
C6 | C5 | O5 | H5 | 119.8° | 120.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.5° | 120.0° |
C6 | C5 | C4 | H4 | 59.6° | 57.7° |
C5 | C6 | H61 | H62 | 120.6° | 120.0° |
C5 | C6 | O6 | HO6 | 109.6° | 180.0° |
O5 | C5 | C6 | O6 | 60.5° | 65.0° |
C5 | O5 | C1 | H1 | 58.9° | 58.8° |
O5 | C5 | C4 | H4 | 61.1° | 62.3° |
O5 | C5 | C6 | H61 | 59.5° | 174.9° |
O5 | C5 | C6 | H62 | 179.0° | 54.9° |
O6 | C6 | C5 | H5 | 179.3° | 55.0° |
O6 | C6 | H61 | H62 | 120.5° | 119.9° |
H7 | C7 | H7A | H7B | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 179.6° | 177.7° |
H2 | C2 | C3 | H3 | 177.6° | 177.2° |
H2 | C2 | O2 | HO2 | 0.3° | 59.8° |
H3 | C3 | C4 | H4 | 179.9° | 177.2° |
H3 | C3 | O3 | HO3 | 172.2° | 59.8° |
H4 | C4 | C5 | H5 | 179.0° | 177.7° |
H4 | C4 | O4 | HO4 | 25.3° | 60.2° |
H5 | C5 | C6 | H61 | 60.7° | 65.1° |
H5 | C5 | C6 | H62 | 58.8° | 174.9° |
H61 | C6 | O6 | HO6 | 10.4° | 59.9° |
H62 | C6 | O6 | HO6 | 129.9° | 60.1° |