AMU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.41Å | |
C1 | O5 | sing | 1.43Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | N2 | sing | 1.46Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.42Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C7 | N2 | sing | 1.35Å | 1.33Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C9 | C11 | sing | 1.53Å | 1.52Å | |
C9 | O3 | sing | 1.43Å | 1.43Å | |
C9 | H9 | sing | 1.09Å | 1.12Å | |
C10 | O10 | doub | 1.21Å | 1.23Å | |
C10 | O11 | sing | 1.34Å | 1.33Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C11 | H113 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O11 | HO11 | sing | 0.97Å | 0.95Å | |
N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 106.5° | 109.4° |
C2 | C1 | O5 | 109.8° | 110.0° |
C2 | C1 | H1 | 111.3° | 109.3° |
C1 | C2 | C3 | 116.7° | 109.0° |
C1 | C2 | N2 | 107.5° | 109.5° |
C1 | C2 | H2 | 104.5° | 109.5° |
O1 | C1 | O5 | 109.7° | 109.4° |
O1 | C1 | H1 | 111.3° | 109.4° |
C1 | O1 | HO1 | 106.5° | 106.8° |
O5 | C1 | H1 | 108.2° | 109.3° |
C1 | O5 | C5 | 117.4° | 107.6° |
C3 | C2 | N2 | 104.5° | 109.9° |
C3 | C2 | H2 | 107.5° | 109.4° |
C2 | C3 | C4 | 108.1° | 108.8° |
C2 | C3 | O3 | 101.3° | 109.6° |
C2 | C3 | H3 | 116.7° | 109.6° |
N2 | C2 | H2 | 116.7° | 109.5° |
C2 | N2 | C7 | 127.5° | 120.0° |
C2 | N2 | HN2 | 121.4° | 120.0° |
C4 | C3 | O3 | 113.1° | 109.6° |
C4 | C3 | H3 | 105.7° | 109.6° |
C3 | C4 | C5 | 108.9° | 109.1° |
C3 | C4 | O4 | 112.3° | 109.6° |
C3 | C4 | H4 | 108.7° | 109.5° |
O3 | C3 | H3 | 112.0° | 109.6° |
C3 | O3 | C9 | 118.4° | 106.9° |
C5 | C4 | O4 | 111.6° | 109.6° |
C5 | C4 | H4 | 109.4° | 109.5° |
C4 | C5 | C6 | 113.1° | 109.5° |
C4 | C5 | O5 | 109.4° | 109.8° |
C4 | C5 | H5 | 106.3° | 109.4° |
O4 | C4 | H4 | 105.9° | 109.5° |
C4 | O4 | HO4 | 112.3° | 106.8° |
C6 | C5 | O5 | 107.1° | 109.4° |
C6 | C5 | H5 | 108.7° | 109.4° |
C5 | C6 | O6 | 108.3° | 109.5° |
C5 | C6 | H61 | 112.6° | 109.5° |
C5 | C6 | H62 | 112.7° | 109.4° |
O5 | C5 | H5 | 112.4° | 109.4° |
O6 | C6 | H61 | 112.7° | 109.5° |
O6 | C6 | H62 | 112.7° | 109.4° |
C6 | O6 | HO6 | 108.2° | 106.8° |
H61 | C6 | H62 | 97.8° | 109.4° |
C8 | C7 | O7 | 123.3° | 120.0° |
C8 | C7 | N2 | 113.6° | 120.0° |
C7 | C8 | H81 | 123.3° | 109.4° |
C7 | C8 | H82 | 107.3° | 109.4° |
C7 | C8 | H83 | 107.3° | 109.4° |
O7 | C7 | N2 | 123.2° | 120.0° |
C7 | N2 | HN2 | 111.1° | 120.0° |
H81 | C8 | H82 | 107.3° | 109.5° |
H81 | C8 | H83 | 107.3° | 109.5° |
H82 | C8 | H83 | 102.4° | 109.5° |
C10 | C9 | C11 | 111.3° | 109.5° |
C10 | C9 | O3 | 111.3° | 109.6° |
C10 | C9 | H9 | 108.4° | 109.4° |
C9 | C10 | O10 | 120.6° | 120.0° |
C9 | C10 | O11 | 115.9° | 120.1° |
C11 | C9 | O3 | 113.4° | 109.5° |
C11 | C9 | H9 | 106.1° | 109.4° |
C9 | C11 | H111 | 111.3° | 109.5° |
C9 | C11 | H112 | 111.5° | 109.4° |
C9 | C11 | H113 | 111.5° | 109.5° |
O3 | C9 | H9 | 106.0° | 109.4° |
O10 | C10 | O11 | 123.4° | 119.9° |
C10 | O11 | HO11 | 115.9° | 120.1° |
H111 | C11 | H112 | 111.5° | 109.5° |
H111 | C11 | H113 | 111.6° | 109.5° |
H112 | C11 | H113 | 98.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 118.8° | 120.5° |
C2 | C1 | O1 | H1 | 121.5° | 119.7° |
C2 | C1 | O5 | H1 | 121.7° | 120.0° |
C1 | C2 | C3 | N2 | 118.5° | 120.0° |
C1 | C2 | C3 | H2 | 116.8° | 119.7° |
C1 | C2 | N2 | H2 | 116.8° | 120.1° |
C1 | C2 | C3 | C4 | 48.9° | 53.4° |
C1 | C2 | C3 | O3 | 168.1° | 173.3° |
C1 | C2 | C3 | H3 | 70.0° | 66.4° |
C2 | C1 | O5 | C5 | 52.9° | 67.4° |
C1 | C2 | N2 | C7 | 118.1° | 89.9° |
C2 | C1 | O1 | HO1 | 179.9° | 179.5° |
C1 | C2 | N2 | HN2 | 61.8° | 90.0° |
O1 | C1 | O5 | H1 | 121.6° | 119.8° |
O1 | C1 | C2 | C3 | 164.8° | 178.9° |
O1 | C1 | C2 | N2 | 78.2° | 58.6° |
O1 | C1 | C2 | H2 | 46.4° | 61.5° |
O1 | C1 | O5 | C5 | 169.6° | 172.4° |
O5 | C1 | C2 | C3 | 46.1° | 61.0° |
O5 | C1 | C2 | N2 | 163.0° | 178.8° |
O5 | C1 | C2 | H2 | 72.4° | 58.7° |
C1 | O5 | C5 | C4 | 61.2° | 67.5° |
C1 | O5 | C5 | C6 | 175.9° | 172.3° |
C1 | O5 | C5 | H5 | 56.6° | 52.5° |
O5 | C1 | O1 | HO1 | 61.3° | 60.0° |
H1 | C1 | C2 | C3 | 73.7° | 59.1° |
H1 | C1 | C2 | N2 | 43.3° | 61.2° |
H1 | C1 | C2 | H2 | 167.8° | 178.7° |
H1 | C1 | O5 | C5 | 68.7° | 52.5° |
H1 | C1 | O1 | HO1 | 58.5° | 59.8° |
C3 | C2 | N2 | H2 | 118.5° | 120.2° |
C2 | C3 | C4 | O3 | 111.4° | 119.9° |
C2 | C3 | C4 | H3 | 125.7° | 119.8° |
C2 | C3 | O3 | H3 | 125.1° | 120.3° |
C2 | C3 | C4 | C5 | 53.1° | 53.6° |
C2 | C3 | C4 | O4 | 177.1° | 173.6° |
C2 | C3 | C4 | H4 | 66.0° | 66.2° |
C3 | C2 | N2 | C7 | 117.2° | 150.4° |
C2 | C3 | O3 | C9 | 104.7° | 101.7° |
C3 | C2 | N2 | HN2 | 62.8° | 29.7° |
N2 | C2 | C3 | C4 | 167.4° | 173.5° |
N2 | C2 | C3 | O3 | 73.4° | 66.6° |
N2 | C2 | C3 | H3 | 48.5° | 53.7° |
C2 | N2 | C7 | C8 | 179.9° | 180.0° |
C2 | N2 | C7 | O7 | 1.1° | 0.0° |
C2 | N2 | C7 | HN2 | 180.0° | 179.9° |
H2 | C2 | C3 | C4 | 67.9° | 66.3° |
H2 | C2 | C3 | O3 | 51.2° | 53.6° |
H2 | C2 | C3 | H3 | 173.2° | 173.9° |
H2 | C2 | N2 | C7 | 1.3° | 30.2° |
H2 | C2 | N2 | HN2 | 178.7° | 149.9° |
C4 | C3 | O3 | H3 | 119.4° | 120.3° |
C3 | C4 | C5 | O4 | 124.5° | 120.0° |
C3 | C4 | C5 | H4 | 118.7° | 119.9° |
C3 | C4 | O4 | H4 | 118.5° | 120.2° |
C3 | C4 | C5 | C6 | 178.9° | 178.7° |
C3 | C4 | C5 | O5 | 59.7° | 61.2° |
C3 | C4 | C5 | H5 | 61.9° | 58.9° |
C4 | C3 | O3 | C9 | 139.8° | 138.9° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
O3 | C3 | C4 | C5 | 164.5° | 173.5° |
O3 | C3 | C4 | O4 | 71.5° | 66.5° |
O3 | C3 | C4 | H4 | 45.3° | 53.6° |
C3 | O3 | C9 | C10 | 149.5° | 150.0° |
C3 | O3 | C9 | C11 | 84.1° | 90.0° |
C3 | O3 | C9 | H9 | 31.9° | 30.0° |
H3 | C3 | C4 | C5 | 72.6° | 66.2° |
H3 | C3 | C4 | O4 | 51.4° | 53.8° |
H3 | C3 | C4 | H4 | 168.3° | 173.9° |
H3 | C3 | O3 | C9 | 20.5° | 18.6° |
C5 | C4 | O4 | H4 | 119.0° | 120.2° |
C4 | C5 | C6 | O5 | 120.5° | 120.4° |
C4 | C5 | C6 | H5 | 117.8° | 119.8° |
C4 | C5 | O5 | H5 | 117.9° | 120.1° |
C4 | C5 | C6 | O6 | 78.1° | 180.0° |
C4 | C5 | C6 | H61 | 156.6° | 59.9° |
C4 | C5 | C6 | H62 | 47.1° | 60.0° |
C5 | C4 | O4 | HO4 | 57.4° | 60.4° |
O4 | C4 | C5 | C6 | 56.6° | 58.7° |
O4 | C4 | C5 | O5 | 175.9° | 178.8° |
O4 | C4 | C5 | H5 | 62.6° | 61.1° |
H4 | C4 | C5 | C6 | 60.2° | 61.4° |
H4 | C4 | C5 | O5 | 59.0° | 58.7° |
H4 | C4 | C5 | H5 | 179.4° | 178.7° |
H4 | C4 | O4 | HO4 | 61.6° | 59.8° |
C6 | C5 | O5 | H5 | 119.3° | 119.8° |
C5 | C6 | O6 | H61 | 125.2° | 120.1° |
C5 | C6 | O6 | H62 | 125.3° | 119.9° |
C5 | C6 | H61 | H62 | 118.6° | 119.9° |
C5 | C6 | O6 | HO6 | 179.9° | 180.0° |
O5 | C5 | C6 | O6 | 42.4° | 59.6° |
O5 | C5 | C6 | H61 | 82.8° | 179.7° |
O5 | C5 | C6 | H62 | 167.7° | 60.4° |
H5 | C5 | C6 | O6 | 164.0° | 60.2° |
H5 | C5 | C6 | H61 | 38.8° | 59.9° |
H5 | C5 | C6 | H62 | 70.7° | 179.8° |
O6 | C6 | H61 | H62 | 118.6° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
H62 | C6 | O6 | HO6 | 54.8° | 60.1° |
C8 | C7 | O7 | N2 | 178.6° | 180.0° |
C7 | C8 | H81 | H82 | 125.2° | 119.9° |
C7 | C8 | H81 | H83 | 125.3° | 120.0° |
C7 | C8 | H82 | H83 | 112.9° | 120.0° |
C8 | C7 | N2 | HN2 | 0.2° | 0.1° |
O7 | C7 | C8 | H81 | 180.0° | 0.0° |
O7 | C7 | C8 | H82 | 54.8° | 120.0° |
O7 | C7 | C8 | H83 | 54.7° | 120.0° |
O7 | C7 | N2 | HN2 | 178.9° | 180.0° |
N2 | C7 | C8 | H81 | 1.3° | 179.9° |
N2 | C7 | C8 | H82 | 126.5° | 60.0° |
N2 | C7 | C8 | H83 | 124.0° | 60.0° |
H81 | C8 | H82 | H83 | 112.8° | 120.1° |
C10 | C9 | C11 | O3 | 126.4° | 120.1° |
C10 | C9 | C11 | H9 | 117.7° | 119.9° |
C10 | C9 | O3 | H9 | 117.6° | 120.0° |
C9 | C10 | O10 | O11 | 176.6° | 180.0° |
C10 | C9 | C11 | H111 | 180.0° | 59.2° |
C10 | C9 | C11 | H112 | 54.8° | 179.2° |
C10 | C9 | C11 | H113 | 54.7° | 60.8° |
C9 | C10 | O11 | HO11 | 180.0° | 180.0° |
C11 | C9 | O3 | H9 | 116.0° | 119.9° |
C11 | C9 | C10 | O10 | 58.9° | 120.0° |
C11 | C9 | C10 | O11 | 124.2° | 60.0° |
C9 | C11 | H111 | H112 | 125.2° | 120.0° |
C9 | C11 | H111 | H113 | 125.3° | 120.0° |
C9 | C11 | H112 | H113 | 117.4° | 120.0° |
O3 | C9 | C10 | O10 | 173.5° | 0.1° |
O3 | C9 | C10 | O11 | 3.3° | 180.0° |
O3 | C9 | C11 | H111 | 53.6° | 60.9° |
O3 | C9 | C11 | H112 | 178.8° | 59.0° |
O3 | C9 | C11 | H113 | 71.7° | 179.1° |
H9 | C9 | C10 | O10 | 57.4° | 120.0° |
H9 | C9 | C10 | O11 | 119.5° | 60.0° |
H9 | C9 | C11 | H111 | 62.3° | 179.1° |
H9 | C9 | C11 | H112 | 62.9° | 60.9° |
H9 | C9 | C11 | H113 | 172.4° | 59.1° |
O10 | C10 | O11 | HO11 | 3.2° | 0.0° |
H111 | C11 | H112 | H113 | 117.5° | 120.0° |