MA3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | O5 | sing | 1.42Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | S4 | sing | 1.81Å | 1.83Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | O1 | sing | 1.43Å | 1.45Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C7 | H73 | sing | 1.09Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
S4 | HS4 | sing | 1.35Å | 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 | 109.8° | 109.4° |
C2 | C1 | O5 | 108.5° | 109.7° |
C2 | C1 | H1 | 109.7° | 109.4° |
C1 | C2 | C3 | 111.4° | 109.0° |
C1 | C2 | O2 | 110.6° | 109.5° |
C1 | C2 | H2 | 107.4° | 109.5° |
O1 | C1 | O5 | 109.0° | 109.4° |
O1 | C1 | H1 | 109.2° | 109.4° |
C1 | O1 | C7 | 114.8° | 106.8° |
O5 | C1 | H1 | 110.6° | 109.4° |
C1 | O5 | C5 | 114.6° | 107.6° |
C3 | C2 | O2 | 109.5° | 109.6° |
C3 | C2 | H2 | 108.5° | 109.6° |
C2 | C3 | C4 | 110.8° | 108.7° |
C2 | C3 | O3 | 109.7° | 109.8° |
C2 | C3 | H3 | 108.4° | 109.7° |
O2 | C2 | H2 | 109.4° | 109.5° |
C2 | O2 | HO2 | 110.6° | 106.8° |
C4 | C3 | O3 | 109.5° | 109.6° |
C4 | C3 | H3 | 108.7° | 109.6° |
C3 | C4 | C5 | 108.4° | 109.0° |
C3 | C4 | S4 | 109.9° | 109.7° |
C3 | C4 | H4 | 110.7° | 109.5° |
O3 | C3 | H3 | 109.7° | 109.6° |
C3 | O3 | HO3 | 109.8° | 106.8° |
C5 | C4 | S4 | 111.8° | 109.5° |
C5 | C4 | H4 | 108.7° | 109.6° |
C4 | C5 | C6 | 114.5° | 109.4° |
C4 | C5 | O5 | 110.0° | 109.8° |
C4 | C5 | H5 | 104.9° | 109.4° |
S4 | C4 | H4 | 107.3° | 109.5° |
C4 | S4 | HS4 | 109.9° | 100.0° |
C6 | C5 | O5 | 107.1° | 109.4° |
C6 | C5 | H5 | 107.9° | 109.4° |
C5 | C6 | O6 | 111.4° | 109.5° |
C5 | C6 | H61 | 111.5° | 109.5° |
C5 | C6 | H62 | 111.5° | 109.5° |
O5 | C5 | H5 | 112.5° | 109.4° |
O6 | C6 | H61 | 111.5° | 109.4° |
O6 | C6 | H62 | 111.5° | 109.5° |
C6 | O6 | HO6 | 111.5° | 106.8° |
H61 | C6 | H62 | 98.9° | 109.4° |
O1 | C7 | H71 | 114.7° | 109.5° |
O1 | C7 | H72 | 110.3° | 109.5° |
O1 | C7 | H73 | 110.2° | 109.5° |
H71 | C7 | H72 | 110.3° | 109.5° |
H71 | C7 | H73 | 110.3° | 109.5° |
H72 | C7 | H73 | 100.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 118.7° | 120.3° |
C2 | C1 | O1 | H1 | 120.4° | 119.8° |
C2 | C1 | O5 | H1 | 120.4° | 120.1° |
C1 | C2 | C3 | O2 | 122.6° | 119.9° |
C1 | C2 | C3 | H2 | 118.0° | 119.9° |
C1 | C2 | O2 | H2 | 118.1° | 120.2° |
C1 | C2 | C3 | C4 | 53.4° | 53.8° |
C1 | C2 | C3 | O3 | 174.4° | 173.6° |
C1 | C2 | C3 | H3 | 65.8° | 66.0° |
C2 | C1 | O5 | C5 | 60.5° | 67.6° |
C2 | C1 | O1 | C7 | 175.3° | 179.8° |
C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
O1 | C1 | O5 | H1 | 120.1° | 119.8° |
O1 | C1 | C2 | C3 | 64.7° | 58.8° |
O1 | C1 | C2 | O2 | 57.3° | 61.1° |
O1 | C1 | C2 | H2 | 176.6° | 178.7° |
O1 | C1 | O5 | C5 | 59.1° | 52.5° |
C1 | O1 | C7 | H71 | 180.0° | 180.0° |
C1 | O1 | C7 | H72 | 54.7° | 60.0° |
C1 | O1 | C7 | H73 | 54.8° | 60.0° |
O5 | C1 | C2 | C3 | 54.4° | 61.3° |
O5 | C1 | C2 | O2 | 176.3° | 178.8° |
O5 | C1 | C2 | H2 | 64.4° | 58.6° |
C1 | O5 | C5 | C4 | 63.3° | 67.6° |
C1 | O5 | C5 | C6 | 171.6° | 172.4° |
C1 | O5 | C5 | H5 | 53.2° | 52.5° |
O5 | C1 | O1 | C7 | 56.6° | 59.9° |
H1 | C1 | C2 | C3 | 175.3° | 178.6° |
H1 | C1 | C2 | O2 | 62.7° | 58.7° |
H1 | C1 | C2 | H2 | 56.5° | 61.5° |
H1 | C1 | O5 | C5 | 179.2° | 172.4° |
H1 | C1 | O1 | C7 | 64.4° | 60.0° |
C3 | C2 | O2 | H2 | 118.8° | 120.3° |
C2 | C3 | C4 | O3 | 121.2° | 119.9° |
C2 | C3 | C4 | H3 | 119.0° | 119.8° |
C2 | C3 | O3 | H3 | 119.0° | 120.5° |
C2 | C3 | C4 | C5 | 53.7° | 53.8° |
C2 | C3 | C4 | S4 | 176.2° | 173.7° |
C2 | C3 | C4 | H4 | 65.5° | 66.1° |
C3 | C2 | O2 | HO2 | 56.9° | 179.9° |
C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
O2 | C2 | C3 | C4 | 176.0° | 173.7° |
O2 | C2 | C3 | O3 | 62.9° | 66.5° |
O2 | C2 | C3 | H3 | 56.8° | 53.9° |
H2 | C2 | C3 | C4 | 64.7° | 66.1° |
H2 | C2 | C3 | O3 | 56.4° | 53.7° |
H2 | C2 | C3 | H3 | 176.2° | 174.1° |
H2 | C2 | O2 | HO2 | 61.9° | 59.8° |
C4 | C3 | O3 | H3 | 119.2° | 120.3° |
C3 | C4 | C5 | S4 | 121.3° | 120.0° |
C3 | C4 | C5 | H4 | 120.4° | 119.8° |
C3 | C4 | S4 | H4 | 120.4° | 120.2° |
C3 | C4 | C5 | C6 | 177.7° | 178.7° |
C3 | C4 | C5 | O5 | 57.0° | 61.2° |
C3 | C4 | C5 | H5 | 64.2° | 58.9° |
C4 | C3 | O3 | HO3 | 58.2° | 180.0° |
C3 | C4 | S4 | HS4 | 180.0° | 60.4° |
O3 | C3 | C4 | C5 | 174.8° | 173.7° |
O3 | C3 | C4 | S4 | 62.6° | 66.4° |
O3 | C3 | C4 | H4 | 55.7° | 53.8° |
H3 | C3 | C4 | C5 | 65.4° | 66.1° |
H3 | C3 | C4 | S4 | 57.2° | 53.8° |
H3 | C3 | C4 | H4 | 175.4° | 174.1° |
H3 | C3 | O3 | HO3 | 61.0° | 59.7° |
C5 | C4 | S4 | H4 | 119.1° | 120.2° |
C4 | C5 | C6 | O5 | 122.2° | 120.3° |
C4 | C5 | C6 | H5 | 116.3° | 119.8° |
C4 | C5 | O5 | H5 | 116.5° | 120.0° |
C4 | C5 | C6 | O6 | 64.2° | 179.7° |
C4 | C5 | C6 | H61 | 170.5° | 59.7° |
C4 | C5 | C6 | H62 | 61.0° | 60.2° |
C5 | C4 | S4 | HS4 | 59.5° | 180.0° |
S4 | C4 | C5 | C6 | 60.9° | 58.7° |
S4 | C4 | C5 | O5 | 178.4° | 178.8° |
S4 | C4 | C5 | H5 | 57.1° | 61.1° |
H4 | C4 | C5 | C6 | 57.3° | 61.4° |
H4 | C4 | C5 | O5 | 63.3° | 58.6° |
H4 | C4 | C5 | H5 | 175.4° | 178.7° |
H4 | C4 | S4 | HS4 | 59.6° | 59.8° |
C6 | C5 | O5 | H5 | 118.4° | 119.9° |
C5 | C6 | O6 | H61 | 125.2° | 120.0° |
C5 | C6 | O6 | H62 | 125.2° | 120.1° |
C5 | C6 | H61 | H62 | 117.4° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
O5 | C5 | C6 | O6 | 58.0° | 60.0° |
O5 | C5 | C6 | H61 | 67.3° | 180.0° |
O5 | C5 | C6 | H62 | 176.7° | 60.0° |
H5 | C5 | C6 | O6 | 179.4° | 59.8° |
H5 | C5 | C6 | H61 | 54.2° | 60.2° |
H5 | C5 | C6 | H62 | 55.3° | 179.9° |
O6 | C6 | H61 | H62 | 117.4° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
O1 | C7 | H71 | H72 | 125.3° | 120.0° |
O1 | C7 | H71 | H73 | 125.2° | 120.0° |
O1 | C7 | H72 | H73 | 116.1° | 120.0° |
H71 | C7 | H72 | H73 | 116.2° | 120.0° |