NAG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | O1 | sing | 1.43Å | 1.45Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | N2 | sing | 1.46Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C7 | N2 | sing | 1.35Å | 1.33Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | 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 | O1 | 108.7° | 109.5° |
C2 | C1 | O5 | 109.5° | 109.4° |
C2 | C1 | H1 | 108.7° | 109.5° |
C1 | C2 | C3 | 111.4° | 109.1° |
C1 | C2 | N2 | 109.5° | 109.5° |
C1 | C2 | H2 | 108.3° | 109.5° |
O1 | C1 | O5 | 110.4° | 109.5° |
O1 | C1 | H1 | 109.6° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
O5 | C1 | H1 | 109.9° | 109.5° |
C1 | O5 | C5 | 111.8° | 114.1° |
C3 | C2 | N2 | 110.5° | 109.6° |
C3 | C2 | H2 | 108.0° | 109.5° |
C2 | C3 | C4 | 111.2° | 109.0° |
C2 | C3 | O3 | 108.6° | 109.5° |
C2 | C3 | H3 | 108.8° | 109.5° |
N2 | C2 | H2 | 109.1° | 109.6° |
C2 | N2 | C7 | 120.3° | 120.0° |
C2 | N2 | HN2 | 119.9° | 120.0° |
C4 | C3 | O3 | 109.3° | 109.6° |
C4 | C3 | H3 | 108.6° | 109.6° |
C3 | C4 | C5 | 111.8° | 109.2° |
C3 | C4 | O4 | 110.5° | 109.5° |
C3 | C4 | H4 | 108.3° | 109.5° |
O3 | C3 | H3 | 110.3° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | O4 | 107.9° | 109.5° |
C5 | C4 | H4 | 108.5° | 109.6° |
C4 | C5 | C6 | 111.3° | 109.5° |
C4 | C5 | O5 | 110.1° | 109.4° |
C4 | C5 | H5 | 108.8° | 109.5° |
O4 | C4 | H4 | 109.8° | 109.6° |
C4 | O4 | HO4 | 109.5° | 113.9° |
C6 | C5 | O5 | 107.5° | 109.5° |
C6 | C5 | H5 | 109.1° | 109.5° |
C5 | C6 | O6 | 110.7° | 109.5° |
C5 | C6 | H61 | 109.2° | 109.4° |
C5 | C6 | H62 | 109.2° | 109.5° |
O5 | C5 | H5 | 110.1° | 109.4° |
O6 | C6 | H61 | 109.2° | 109.5° |
O6 | C6 | H62 | 109.2° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.4° | 109.5° |
C8 | C7 | N2 | 116.9° | 120.0° |
C8 | C7 | O7 | 120.1° | 120.1° |
C7 | C8 | H81 | 109.5° | 109.5° |
C7 | C8 | H82 | 109.4° | 109.5° |
C7 | C8 | H83 | 109.5° | 109.5° |
N2 | C7 | O7 | 123.0° | 120.0° |
C7 | N2 | HN2 | 119.9° | 120.0° |
H81 | C8 | H82 | 109.5° | 109.4° |
H81 | C8 | H83 | 109.4° | 109.5° |
H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 120.1° | 119.9° |
C2 | C1 | O1 | H1 | 118.7° | 120.0° |
C2 | C1 | O5 | H1 | 119.4° | 120.0° |
C1 | C2 | C3 | N2 | 122.0° | 119.9° |
C1 | C2 | C3 | H2 | 118.8° | 119.9° |
C1 | C2 | N2 | H2 | 118.3° | 120.2° |
C1 | C2 | C3 | C4 | 48.1° | 57.0° |
C1 | C2 | C3 | O3 | 168.5° | 176.9° |
C1 | C2 | C3 | H3 | 71.5° | 62.9° |
C2 | C1 | O5 | C5 | 66.0° | 61.2° |
C1 | C2 | N2 | C7 | 104.0° | 85.0° |
C1 | C2 | N2 | HN2 | 76.0° | 95.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
O1 | C1 | O5 | H1 | 121.0° | 120.1° |
O1 | C1 | C2 | C3 | 178.3° | 177.6° |
O1 | C1 | C2 | N2 | 59.2° | 62.5° |
O1 | C1 | C2 | H2 | 59.6° | 57.7° |
O1 | C1 | O5 | C5 | 174.4° | 178.9° |
O5 | C1 | C2 | C3 | 57.6° | 57.6° |
O5 | C1 | C2 | N2 | 179.9° | 177.5° |
O5 | C1 | C2 | H2 | 61.1° | 62.2° |
C1 | O5 | C5 | C4 | 63.2° | 61.2° |
C1 | O5 | C5 | C6 | 175.4° | 178.9° |
C1 | O5 | C5 | H5 | 56.7° | 58.8° |
O5 | C1 | O1 | HO1 | 59.9° | 60.1° |
H1 | C1 | C2 | C3 | 62.5° | 62.4° |
H1 | C1 | C2 | N2 | 60.0° | 57.5° |
H1 | C1 | C2 | H2 | 178.8° | 177.8° |
H1 | C1 | O5 | C5 | 53.4° | 58.8° |
H1 | C1 | O1 | HO1 | 61.3° | 59.9° |
C3 | C2 | N2 | H2 | 118.6° | 120.2° |
C2 | C3 | C4 | O3 | 119.9° | 119.9° |
C2 | C3 | C4 | H3 | 119.7° | 119.9° |
C2 | C3 | O3 | H3 | 119.1° | 120.2° |
C2 | C3 | C4 | C5 | 45.5° | 57.0° |
C2 | C3 | C4 | O4 | 165.7° | 176.9° |
C2 | C3 | C4 | H4 | 74.0° | 63.0° |
C3 | C2 | N2 | C7 | 132.9° | 155.3° |
C3 | C2 | N2 | HN2 | 47.1° | 24.7° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
N2 | C2 | C3 | C4 | 170.0° | 176.9° |
N2 | C2 | C3 | O3 | 69.6° | 63.3° |
N2 | C2 | C3 | H3 | 50.5° | 57.0° |
C2 | N2 | C7 | C8 | 179.9° | 180.0° |
C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
C2 | N2 | C7 | O7 | 1.0° | 0.0° |
H2 | C2 | C3 | C4 | 70.7° | 62.9° |
H2 | C2 | C3 | O3 | 49.6° | 57.0° |
H2 | C2 | C3 | H3 | 169.7° | 177.2° |
H2 | C2 | N2 | C7 | 14.3° | 35.2° |
H2 | C2 | N2 | HN2 | 165.7° | 144.8° |
C4 | C3 | O3 | H3 | 119.3° | 120.3° |
C3 | C4 | C5 | O4 | 121.7° | 119.8° |
C3 | C4 | C5 | H4 | 119.4° | 120.0° |
C3 | C4 | O4 | H4 | 119.4° | 120.1° |
C3 | C4 | C5 | C6 | 171.1° | 177.6° |
C3 | C4 | C5 | O5 | 52.1° | 57.6° |
C3 | C4 | C5 | H5 | 68.6° | 62.3° |
C4 | C3 | O3 | HO3 | 58.5° | 60.5° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
O3 | C3 | C4 | C5 | 165.4° | 176.9° |
O3 | C3 | C4 | O4 | 74.3° | 63.3° |
O3 | C3 | C4 | H4 | 45.9° | 56.9° |
H3 | C3 | C4 | C5 | 74.2° | 62.8° |
H3 | C3 | C4 | O4 | 46.1° | 57.0° |
H3 | C3 | C4 | H4 | 166.3° | 177.2° |
H3 | C3 | O3 | HO3 | 60.8° | 59.8° |
C5 | C4 | O4 | H4 | 118.1° | 120.2° |
C4 | C5 | C6 | O5 | 120.6° | 119.9° |
C4 | C5 | C6 | H5 | 120.1° | 120.1° |
C4 | C5 | O5 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | O6 | 58.0° | 175.0° |
C4 | C5 | C6 | H61 | 178.2° | 55.0° |
C4 | C5 | C6 | H62 | 62.2° | 64.9° |
C5 | C4 | O4 | HO4 | 57.4° | 60.4° |
O4 | C4 | C5 | C6 | 67.2° | 62.6° |
O4 | C4 | C5 | O5 | 173.8° | 177.5° |
O4 | C4 | C5 | H5 | 53.1° | 57.5° |
H4 | C4 | C5 | C6 | 51.7° | 57.6° |
H4 | C4 | C5 | O5 | 67.3° | 62.3° |
H4 | C4 | C5 | H5 | 172.0° | 177.7° |
H4 | C4 | O4 | HO4 | 60.6° | 59.8° |
C6 | C5 | O5 | H5 | 118.7° | 120.0° |
C5 | C6 | O6 | H61 | 120.2° | 120.0° |
C5 | C6 | O6 | H62 | 120.2° | 120.0° |
C5 | C6 | H61 | H62 | 119.4° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 62.6° | 65.1° |
O5 | C5 | C6 | H61 | 57.6° | 175.0° |
O5 | C5 | C6 | H62 | 177.2° | 55.0° |
H5 | C5 | C6 | O6 | 178.1° | 54.9° |
H5 | C5 | C6 | H61 | 61.7° | 65.1° |
H5 | C5 | C6 | H62 | 57.8° | 175.0° |
O6 | C6 | H61 | H62 | 119.4° | 120.1° |
H61 | C6 | O6 | HO6 | 59.8° | 60.0° |
H62 | C6 | O6 | HO6 | 59.8° | 60.0° |
C8 | C7 | N2 | O7 | 179.0° | 179.9° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H83 | 120.0° | 120.1° |
C7 | C8 | H82 | H83 | 120.0° | 120.1° |
C8 | C7 | N2 | HN2 | 0.1° | 0.0° |
N2 | C7 | C8 | H81 | 179.0° | 60.1° |
N2 | C7 | C8 | H82 | 61.0° | 180.0° |
N2 | C7 | C8 | H83 | 59.0° | 60.0° |
O7 | C7 | C8 | H81 | 0.0° | 120.0° |
O7 | C7 | C8 | H82 | 120.0° | 0.1° |
O7 | C7 | C8 | H83 | 120.0° | 120.0° |
O7 | C7 | N2 | HN2 | 179.0° | 180.0° |
H81 | C8 | H82 | H83 | 120.0° | 120.0° |