NBG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | N1 | sing | 1.47Å | 1.42Å | |
C1 | O5 | sing | 1.42Å | 1.46Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.40Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | O4 | sing | 1.43Å | 1.39Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.49Å | |
C5 | O5 | sing | 1.42Å | 1.42Å | |
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 | |
C7 | C8 | sing | 1.51Å | 1.56Å | |
C7 | N1 | sing | 1.35Å | 1.33Å | |
C7 | O7 | doub | 1.21Å | 1.24Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N1 | 102.6° | 109.4° |
C2 | C1 | O5 | 115.4° | 109.8° |
C2 | C1 | H1 | 110.2° | 109.4° |
C1 | C2 | C3 | 109.8° | 109.0° |
C1 | C2 | O2 | 109.2° | 109.6° |
C1 | C2 | H2 | 109.7° | 109.6° |
N1 | C1 | O5 | 109.5° | 109.5° |
N1 | C1 | H1 | 116.2° | 109.4° |
C1 | N1 | C7 | 122.0° | 120.0° |
C1 | N1 | HN1 | 122.4° | 120.0° |
O5 | C1 | H1 | 103.4° | 109.4° |
C1 | O5 | C5 | 113.8° | 107.7° |
C3 | C2 | O2 | 110.2° | 109.6° |
C3 | C2 | H2 | 108.7° | 109.5° |
C2 | C3 | C4 | 110.4° | 108.6° |
C2 | C3 | O3 | 109.6° | 109.7° |
C2 | C3 | H3 | 108.8° | 109.6° |
O2 | C2 | H2 | 109.2° | 109.5° |
C2 | O2 | HO2 | 109.2° | 106.8° |
C4 | C3 | O3 | 109.4° | 109.6° |
C4 | C3 | H3 | 108.9° | 109.6° |
C3 | C4 | C5 | 109.2° | 109.0° |
C3 | C4 | O4 | 108.8° | 109.6° |
C3 | C4 | H4 | 111.0° | 109.5° |
O3 | C3 | H3 | 109.7° | 109.6° |
C3 | O3 | HO3 | 109.6° | 106.8° |
C5 | C4 | O4 | 112.0° | 109.7° |
C5 | C4 | H4 | 107.8° | 109.5° |
C4 | C5 | C6 | 110.7° | 109.3° |
C4 | C5 | O5 | 108.8° | 109.9° |
C4 | C5 | H5 | 108.6° | 109.4° |
O4 | C4 | H4 | 108.1° | 109.6° |
C4 | O4 | HO4 | 108.8° | 106.9° |
C6 | C5 | O5 | 107.9° | 109.5° |
C6 | C5 | H5 | 109.5° | 109.4° |
C5 | C6 | O6 | 107.0° | 109.5° |
C5 | C6 | H61 | 113.2° | 109.6° |
C5 | C6 | H62 | 113.1° | 109.4° |
O5 | C5 | H5 | 111.4° | 109.4° |
O6 | C6 | H61 | 113.1° | 109.5° |
O6 | C6 | H62 | 113.1° | 109.4° |
C6 | O6 | HO6 | 107.0° | 106.9° |
H61 | C6 | H62 | 97.3° | 109.4° |
C8 | C7 | N1 | 115.7° | 120.0° |
C8 | C7 | O7 | 121.2° | 120.0° |
C7 | C8 | H81 | 115.7° | 109.5° |
C7 | C8 | H82 | 109.9° | 109.4° |
C7 | C8 | H83 | 109.9° | 109.5° |
N1 | C7 | O7 | 123.1° | 120.0° |
C7 | N1 | HN1 | 115.7° | 120.0° |
H81 | C8 | H82 | 110.0° | 109.4° |
H81 | C8 | H83 | 110.0° | 109.5° |
H82 | C8 | H83 | 100.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N1 | O5 | 123.1° | 120.3° |
C2 | C1 | N1 | H1 | 120.3° | 119.8° |
C2 | C1 | O5 | H1 | 120.5° | 120.1° |
C1 | C2 | C3 | O2 | 120.3° | 119.9° |
C1 | C2 | C3 | H2 | 120.0° | 119.9° |
C1 | C2 | O2 | H2 | 120.0° | 120.3° |
C1 | C2 | C3 | C4 | 51.3° | 53.8° |
C1 | C2 | C3 | O3 | 171.9° | 173.6° |
C1 | C2 | C3 | H3 | 68.1° | 66.0° |
C2 | C1 | O5 | C5 | 53.4° | 67.6° |
C2 | C1 | N1 | C7 | 139.5° | 149.9° |
C2 | C1 | N1 | HN1 | 40.5° | 30.3° |
C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
N1 | C1 | O5 | H1 | 124.4° | 119.9° |
N1 | C1 | C2 | C3 | 166.9° | 178.5° |
N1 | C1 | C2 | O2 | 72.1° | 58.6° |
N1 | C1 | C2 | H2 | 47.6° | 61.6° |
N1 | C1 | O5 | C5 | 168.5° | 172.3° |
C1 | N1 | C7 | C8 | 179.8° | 180.0° |
C1 | N1 | C7 | HN1 | 180.0° | 179.9° |
C1 | N1 | C7 | O7 | 0.1° | 0.1° |
O5 | C1 | C2 | C3 | 48.0° | 61.3° |
O5 | C1 | C2 | O2 | 168.9° | 178.8° |
O5 | C1 | C2 | H2 | 71.4° | 58.6° |
C1 | O5 | C5 | C4 | 57.8° | 67.6° |
C1 | O5 | C5 | C6 | 178.0° | 172.3° |
C1 | O5 | C5 | H5 | 61.9° | 52.5° |
O5 | C1 | N1 | C7 | 97.5° | 89.8° |
O5 | C1 | N1 | HN1 | 82.5° | 90.0° |
H1 | C1 | C2 | C3 | 68.7° | 58.7° |
H1 | C1 | C2 | O2 | 52.2° | 61.1° |
H1 | C1 | C2 | H2 | 171.9° | 178.6° |
H1 | C1 | O5 | C5 | 67.1° | 52.4° |
H1 | C1 | N1 | C7 | 19.2° | 30.1° |
H1 | C1 | N1 | HN1 | 160.8° | 150.1° |
C3 | C2 | O2 | H2 | 119.3° | 120.2° |
C2 | C3 | C4 | O3 | 120.7° | 119.9° |
C2 | C3 | C4 | H3 | 119.4° | 119.8° |
C2 | C3 | O3 | H3 | 119.4° | 120.4° |
C2 | C3 | C4 | C5 | 58.6° | 53.7° |
C2 | C3 | C4 | O4 | 178.9° | 173.7° |
C2 | C3 | C4 | H4 | 60.1° | 66.1° |
C2 | C3 | O3 | HO3 | 180.0° | 60.7° |
C3 | C2 | O2 | HO2 | 59.3° | 179.9° |
O2 | C2 | C3 | C4 | 171.6° | 173.7° |
O2 | C2 | C3 | O3 | 67.7° | 66.5° |
O2 | C2 | C3 | H3 | 52.2° | 54.0° |
H2 | C2 | C3 | C4 | 68.7° | 66.1° |
H2 | C2 | C3 | O3 | 52.0° | 53.7° |
H2 | C2 | C3 | H3 | 171.9° | 174.1° |
H2 | C2 | O2 | HO2 | 60.0° | 59.9° |
C4 | C3 | O3 | H3 | 119.4° | 120.3° |
C3 | C4 | C5 | O4 | 120.5° | 120.0° |
C3 | C4 | C5 | H4 | 120.7° | 119.8° |
C3 | C4 | O4 | H4 | 120.6° | 120.2° |
C3 | C4 | C5 | C6 | 179.6° | 178.6° |
C3 | C4 | C5 | O5 | 61.2° | 61.2° |
C3 | C4 | C5 | H5 | 60.2° | 58.9° |
C4 | C3 | O3 | HO3 | 58.8° | 179.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.4° |
O3 | C3 | C4 | C5 | 179.3° | 173.6° |
O3 | C3 | C4 | O4 | 58.2° | 66.4° |
O3 | C3 | C4 | H4 | 60.6° | 53.8° |
H3 | C3 | C4 | C5 | 60.8° | 66.0° |
H3 | C3 | C4 | O4 | 61.7° | 53.9° |
H3 | C3 | C4 | H4 | 179.4° | 174.2° |
H3 | C3 | O3 | HO3 | 60.6° | 59.7° |
C5 | C4 | O4 | H4 | 118.6° | 120.2° |
C4 | C5 | C6 | O5 | 119.0° | 120.4° |
C4 | C5 | C6 | H5 | 119.6° | 119.8° |
C4 | C5 | O5 | H5 | 119.7° | 120.1° |
C4 | C5 | C6 | O6 | 56.6° | 179.7° |
C4 | C5 | C6 | H61 | 178.1° | 59.6° |
C4 | C5 | C6 | H62 | 68.7° | 60.4° |
C5 | C4 | O4 | HO4 | 59.2° | 180.0° |
O4 | C4 | C5 | C6 | 59.9° | 58.7° |
O4 | C4 | C5 | O5 | 178.3° | 178.8° |
O4 | C4 | C5 | H5 | 60.3° | 61.1° |
H4 | C4 | C5 | C6 | 58.9° | 61.6° |
H4 | C4 | C5 | O5 | 59.5° | 58.6° |
H4 | C4 | C5 | H5 | 179.1° | 178.7° |
H4 | C4 | O4 | HO4 | 59.4° | 59.8° |
C6 | C5 | O5 | H5 | 120.2° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.2° |
C5 | C6 | O6 | H62 | 125.2° | 119.9° |
C5 | C6 | H61 | H62 | 119.0° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 62.4° | 59.9° |
O5 | C5 | C6 | H61 | 62.9° | 180.0° |
O5 | C5 | C6 | H62 | 172.4° | 60.0° |
H5 | C5 | C6 | O6 | 176.2° | 60.0° |
H5 | C5 | C6 | H61 | 58.5° | 60.2° |
H5 | C5 | C6 | H62 | 51.0° | 179.8° |
O6 | C6 | H61 | H62 | 119.0° | 119.9° |
H61 | C6 | O6 | HO6 | 54.7° | 59.8° |
H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
C8 | C7 | N1 | O7 | 179.7° | 179.9° |
C7 | C8 | H81 | H82 | 125.2° | 119.9° |
C7 | C8 | H81 | H83 | 125.3° | 120.1° |
C7 | C8 | H82 | H83 | 115.7° | 120.0° |
C8 | C7 | N1 | HN1 | 0.2° | 0.2° |
N1 | C7 | C8 | H81 | 180.0° | 180.0° |
N1 | C7 | C8 | H82 | 54.7° | 60.1° |
N1 | C7 | C8 | H83 | 54.7° | 59.9° |
O7 | C7 | C8 | H81 | 0.3° | 0.1° |
O7 | C7 | C8 | H82 | 125.0° | 120.0° |
O7 | C7 | C8 | H83 | 125.5° | 120.0° |
O7 | C7 | N1 | HN1 | 179.9° | 180.0° |
H81 | C8 | H82 | H83 | 115.8° | 120.0° |