Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | O5 | sing | 1.42Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | N2 | sing | 1.46Å | 1.46Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.57Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.58Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
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 | 1.53Å | |
C7 | N2 | sing | 1.35Å | 1.35Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
CM | O1 | sing | 1.43Å | 1.43Å | |
CM | HM1 | sing | 1.09Å | 1.11Å | |
CM | HM2 | sing | 1.09Å | 1.11Å | |
CM | HM3 | sing | 1.09Å | 1.11Å | |
N2 | HN2 | sing | 0.97Å | 1.02Å | |
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 | 116.1° | 109.4° |
C2 | C1 | O5 | 109.8° | 109.8° |
C2 | C1 | H1 | 105.1° | 109.3° |
C1 | C2 | C3 | 110.5° | 109.0° |
C1 | C2 | N2 | 106.3° | 109.6° |
C1 | C2 | H2 | 111.9° | 109.6° |
O1 | C1 | O5 | 111.1° | 109.4° |
O1 | C1 | H1 | 103.6° | 109.4° |
C1 | O1 | CM | 115.3° | 106.8° |
O5 | C1 | H1 | 110.7° | 109.4° |
C1 | O5 | C5 | 114.0° | 107.6° |
C3 | C2 | N2 | 112.1° | 109.6° |
C3 | C2 | H2 | 106.0° | 109.5° |
C2 | C3 | C4 | 110.5° | 108.6° |
C2 | C3 | O3 | 109.6° | 109.8° |
C2 | C3 | H3 | 108.8° | 109.6° |
N2 | C2 | H2 | 110.3° | 109.5° |
C2 | N2 | C7 | 123.1° | 120.1° |
C2 | N2 | HN2 | 122.7° | 119.9° |
C4 | C3 | O3 | 109.8° | 109.6° |
C4 | C3 | H3 | 108.6° | 109.6° |
C3 | C4 | C5 | 110.5° | 109.0° |
C3 | C4 | O4 | 109.4° | 109.7° |
C3 | C4 | H4 | 108.9° | 109.6° |
O3 | C3 | H3 | 109.5° | 109.6° |
C3 | O3 | HO3 | 109.7° | 106.9° |
C5 | C4 | O4 | 109.6° | 109.6° |
C5 | C4 | H4 | 108.7° | 109.5° |
C4 | C5 | C6 | 117.4° | 109.4° |
C4 | C5 | O5 | 110.0° | 109.8° |
C4 | C5 | H5 | 102.1° | 109.4° |
O4 | C4 | H4 | 109.8° | 109.5° |
C4 | O4 | HO4 | 109.4° | 106.9° |
C6 | C5 | O5 | 104.6° | 109.5° |
C6 | C5 | H5 | 107.8° | 109.4° |
C5 | C6 | O6 | 110.7° | 109.5° |
C5 | C6 | H61 | 111.7° | 109.5° |
C5 | C6 | H62 | 111.7° | 109.4° |
O5 | C5 | H5 | 115.5° | 109.4° |
O6 | C6 | H61 | 111.8° | 109.5° |
O6 | C6 | H62 | 111.8° | 109.5° |
C6 | O6 | HO6 | 110.7° | 106.8° |
H61 | C6 | H62 | 98.6° | 109.4° |
C8 | C7 | N2 | 112.0° | 120.0° |
C8 | C7 | O7 | 121.8° | 120.0° |
C7 | C8 | H81 | 112.0° | 109.5° |
C7 | C8 | H82 | 111.3° | 109.5° |
C7 | C8 | H83 | 111.3° | 109.5° |
N2 | C7 | O7 | 126.2° | 119.9° |
C7 | N2 | HN2 | 114.2° | 120.0° |
H81 | C8 | H82 | 111.2° | 109.4° |
H81 | C8 | H83 | 111.3° | 109.5° |
H82 | C8 | H83 | 99.0° | 109.4° |
O1 | CM | HM1 | 115.3° | 109.5° |
O1 | CM | HM2 | 110.1° | 109.4° |
O1 | CM | HM3 | 110.0° | 109.5° |
HM1 | CM | HM2 | 110.1° | 109.5° |
HM1 | CM | HM3 | 110.1° | 109.5° |
HM2 | CM | HM3 | 100.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 126.4° | 120.4° |
C2 | C1 | O1 | H1 | 114.7° | 119.7° |
C2 | C1 | O5 | H1 | 115.6° | 120.0° |
C1 | C2 | C3 | N2 | 118.3° | 120.0° |
C1 | C2 | C3 | H2 | 121.4° | 119.9° |
C1 | C2 | N2 | H2 | 121.4° | 120.2° |
C1 | C2 | C3 | C4 | 50.8° | 53.7° |
C1 | C2 | C3 | O3 | 171.9° | 173.5° |
C1 | C2 | C3 | H3 | 68.4° | 66.0° |
C2 | C1 | O5 | C5 | 64.2° | 67.6° |
C1 | C2 | N2 | C7 | 116.0° | 90.4° |
C2 | C1 | O1 | CM | 74.7° | 179.8° |
C1 | C2 | N2 | HN2 | 64.1° | 89.5° |
O1 | C1 | O5 | H1 | 114.6° | 119.8° |
O1 | C1 | C2 | C3 | 176.4° | 178.5° |
O1 | C1 | C2 | N2 | 54.6° | 58.6° |
O1 | C1 | C2 | H2 | 65.8° | 61.6° |
O1 | C1 | O5 | C5 | 166.1° | 172.3° |
C1 | O1 | CM | HM1 | 180.0° | 179.9° |
C1 | O1 | CM | HM2 | 54.7° | 60.0° |
C1 | O1 | CM | HM3 | 54.7° | 59.9° |
O5 | C1 | C2 | C3 | 56.6° | 61.3° |
O5 | C1 | C2 | N2 | 178.4° | 178.8° |
O5 | C1 | C2 | H2 | 61.3° | 58.6° |
C1 | O5 | C5 | C4 | 62.5° | 67.5° |
C1 | O5 | C5 | C6 | 170.5° | 172.4° |
C1 | O5 | C5 | H5 | 52.3° | 52.5° |
O5 | C1 | O1 | CM | 51.7° | 59.8° |
H1 | C1 | C2 | C3 | 62.5° | 58.8° |
H1 | C1 | C2 | N2 | 59.2° | 61.2° |
H1 | C1 | C2 | H2 | 179.6° | 178.7° |
H1 | C1 | O5 | C5 | 51.4° | 52.4° |
H1 | C1 | O1 | CM | 170.7° | 60.1° |
C3 | C2 | N2 | H2 | 117.8° | 120.2° |
C2 | C3 | C4 | O3 | 121.0° | 119.9° |
C2 | C3 | C4 | H3 | 119.3° | 119.7° |
C2 | C3 | O3 | H3 | 119.3° | 120.5° |
C2 | C3 | C4 | C5 | 49.2° | 53.7° |
C2 | C3 | C4 | O4 | 169.9° | 173.7° |
C2 | C3 | C4 | H4 | 70.1° | 66.1° |
C3 | C2 | N2 | C7 | 123.3° | 150.0° |
C3 | C2 | N2 | HN2 | 56.7° | 30.1° |
C2 | C3 | O3 | HO3 | 180.0° | 179.2° |
N2 | C2 | C3 | C4 | 169.1° | 173.7° |
N2 | C2 | C3 | O3 | 69.8° | 66.5° |
N2 | C2 | C3 | H3 | 49.9° | 54.0° |
C2 | N2 | C7 | C8 | 171.8° | 180.0° |
C2 | N2 | C7 | HN2 | 179.9° | 179.9° |
C2 | N2 | C7 | O7 | 8.2° | 0.1° |
H2 | C2 | C3 | C4 | 70.6° | 66.2° |
H2 | C2 | C3 | O3 | 50.5° | 53.6° |
H2 | C2 | C3 | H3 | 170.3° | 174.1° |
H2 | C2 | N2 | C7 | 5.4° | 29.9° |
H2 | C2 | N2 | HN2 | 174.5° | 150.3° |
C4 | C3 | O3 | H3 | 119.2° | 120.3° |
C3 | C4 | C5 | O4 | 120.6° | 120.0° |
C3 | C4 | C5 | H4 | 119.4° | 119.8° |
C3 | C4 | O4 | H4 | 119.4° | 120.3° |
C3 | C4 | C5 | C6 | 173.0° | 178.7° |
C3 | C4 | C5 | O5 | 53.6° | 61.2° |
C3 | C4 | C5 | H5 | 69.5° | 58.9° |
C4 | C3 | O3 | HO3 | 58.5° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 179.6° |
O3 | C3 | C4 | C5 | 170.2° | 173.6° |
O3 | C3 | C4 | O4 | 69.1° | 66.4° |
O3 | C3 | C4 | H4 | 50.9° | 53.9° |
H3 | C3 | C4 | C5 | 70.1° | 66.1° |
H3 | C3 | C4 | O4 | 50.6° | 53.9° |
H3 | C3 | C4 | H4 | 170.6° | 174.2° |
H3 | C3 | O3 | HO3 | 60.7° | 60.3° |
C5 | C4 | O4 | H4 | 119.3° | 120.1° |
C4 | C5 | C6 | O5 | 122.2° | 120.4° |
C4 | C5 | C6 | H5 | 114.4° | 119.8° |
C4 | C5 | O5 | H5 | 114.8° | 120.1° |
C4 | C5 | C6 | O6 | 55.7° | 179.7° |
C4 | C5 | C6 | H61 | 179.0° | 59.6° |
C4 | C5 | C6 | H62 | 69.6° | 60.3° |
C5 | C4 | O4 | HO4 | 58.8° | 59.9° |
O4 | C4 | C5 | C6 | 66.4° | 58.6° |
O4 | C4 | C5 | O5 | 174.2° | 178.8° |
O4 | C4 | C5 | H5 | 51.1° | 61.1° |
H4 | C4 | C5 | C6 | 53.6° | 61.5° |
H4 | C4 | C5 | O5 | 65.8° | 58.6° |
H4 | C4 | C5 | H5 | 171.1° | 178.7° |
H4 | C4 | O4 | HO4 | 60.6° | 60.2° |
C6 | C5 | O5 | H5 | 118.2° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.1° |
C5 | C6 | O6 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 117.6° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 66.5° | 60.0° |
O5 | C5 | C6 | H61 | 58.8° | 180.0° |
O5 | C5 | C6 | H62 | 168.2° | 60.0° |
H5 | C5 | C6 | O6 | 170.1° | 59.9° |
H5 | C5 | C6 | H61 | 64.6° | 60.1° |
H5 | C5 | C6 | H62 | 44.8° | 179.9° |
O6 | C6 | H61 | H62 | 117.7° | 120.0° |
H61 | C6 | O6 | HO6 | 54.8° | 59.9° |
H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
C8 | C7 | N2 | O7 | 180.0° | 179.9° |
C7 | C8 | H81 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H83 | 125.3° | 120.0° |
C7 | C8 | H82 | H83 | 117.2° | 120.0° |
C8 | C7 | N2 | HN2 | 8.1° | 0.1° |
N2 | C7 | C8 | H81 | 180.0° | 179.9° |
N2 | C7 | C8 | H82 | 54.7° | 60.0° |
N2 | C7 | C8 | H83 | 54.7° | 60.0° |
O7 | C7 | C8 | H81 | 0.0° | 0.0° |
O7 | C7 | C8 | H82 | 125.3° | 119.9° |
O7 | C7 | C8 | H83 | 125.3° | 120.1° |
O7 | C7 | N2 | HN2 | 171.9° | 180.0° |
H81 | C8 | H82 | H83 | 117.2° | 120.0° |
O1 | CM | HM1 | HM2 | 125.3° | 120.0° |
O1 | CM | HM1 | HM3 | 125.2° | 120.0° |
O1 | CM | HM2 | HM3 | 115.8° | 120.0° |
HM1 | CM | HM2 | HM3 | 115.9° | 120.0° |