ZPS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | C08 | doub | 1.21Å | 1.26Å | |
C08 | O09 | sing | 1.34Å | 1.26Å | |
C08 | C03 | sing | 1.51Å | 1.51Å | |
O07 | C05 | doub | 1.21Å | 1.26Å | |
C05 | O06 | sing | 1.34Å | 1.27Å | |
C05 | C03 | sing | 1.51Å | 1.52Å | |
C03 | C04 | sing | 1.54Å | 1.52Å | |
C03 | C02 | sing | 1.54Å | 1.54Å | |
C04 | C01 | sing | 1.54Å | 1.54Å | |
C02 | C01 | sing | 1.54Å | 1.53Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
O06 | H7 | sing | 0.97Å | 0.95Å | |
O09 | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | C08 | O09 | 122.7° | 120.0° |
O10 | C08 | C03 | 117.5° | 120.0° |
O09 | C08 | C03 | 119.8° | 120.0° |
C08 | O09 | H8 | 109.5° | 117.0° |
C08 | C03 | C05 | 110.6° | 112.9° |
C08 | C03 | C04 | 111.4° | 113.7° |
C08 | C03 | C02 | 115.5° | 113.5° |
O07 | C05 | O06 | 121.4° | 120.0° |
O07 | C05 | C03 | 119.1° | 120.0° |
O06 | C05 | C03 | 119.4° | 120.0° |
C05 | O06 | H7 | 109.5° | 117.0° |
C05 | C03 | C04 | 113.2° | 113.6° |
C05 | C03 | C02 | 114.6° | 113.6° |
C04 | C03 | C02 | 90.1° | 87.2° |
C03 | C04 | C01 | 90.0° | 87.0° |
C03 | C04 | H5 | 114.1° | 113.6° |
C03 | C04 | H6 | 114.1° | 113.7° |
C03 | C02 | C01 | 89.6° | 87.0° |
C03 | C02 | H3 | 114.2° | 113.7° |
C03 | C02 | H4 | 114.2° | 113.7° |
C04 | C01 | C02 | 89.8° | 87.2° |
C04 | C01 | H1 | 114.1° | 113.7° |
C04 | C01 | H2 | 114.1° | 113.6° |
C01 | C04 | H5 | 114.1° | 113.6° |
C01 | C04 | H6 | 114.1° | 113.7° |
C02 | C01 | H1 | 114.1° | 113.6° |
C02 | C01 | H2 | 114.2° | 113.6° |
C01 | C02 | H3 | 114.2° | 113.6° |
C01 | C02 | H4 | 114.2° | 113.6° |
H1 | C01 | H2 | 109.5° | 112.8° |
H3 | C02 | H4 | 109.5° | 112.9° |
H5 | C04 | H6 | 109.5° | 112.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | C08 | O09 | C03 | 179.4° | 180.0° |
O10 | C08 | C03 | C05 | 87.1° | 131.3° |
O10 | C08 | C03 | C04 | 39.8° | 0.0° |
O10 | C08 | C03 | C02 | 140.6° | 97.6° |
O10 | C08 | O09 | H8 | 0.0° | 0.0° |
O09 | C08 | C03 | C05 | 92.3° | 48.7° |
O09 | C08 | C03 | C04 | 140.8° | 180.0° |
O09 | C08 | C03 | C02 | 39.9° | 82.5° |
C08 | C03 | C05 | O07 | 107.9° | 131.3° |
C08 | C03 | C05 | O06 | 72.3° | 48.7° |
C08 | C03 | C05 | C04 | 125.9° | 131.3° |
C08 | C03 | C05 | C02 | 132.7° | 131.1° |
C08 | C03 | C04 | C02 | 117.5° | 114.5° |
C08 | C03 | C04 | C01 | 112.0° | 89.1° |
C08 | C03 | C02 | C01 | 108.3° | 89.3° |
C08 | C03 | C02 | H3 | 135.2° | 25.3° |
C08 | C03 | C02 | H4 | 8.2° | 156.3° |
C08 | C03 | C04 | H5 | 4.5° | 156.4° |
C08 | C03 | C04 | H6 | 131.4° | 25.5° |
C03 | C08 | O09 | H8 | 179.4° | 180.0° |
O07 | C05 | O06 | C03 | 179.8° | 180.0° |
O07 | C05 | C03 | C04 | 18.0° | 0.0° |
O07 | C05 | C03 | C02 | 119.4° | 97.6° |
O07 | C05 | O06 | H7 | 0.0° | 0.1° |
O06 | C05 | C03 | C04 | 161.8° | 180.0° |
O06 | C05 | C03 | C02 | 60.4° | 82.4° |
C05 | C03 | C04 | C02 | 117.0° | 114.6° |
C05 | C03 | C04 | C01 | 122.6° | 140.0° |
C05 | C03 | C02 | C01 | 121.3° | 139.9° |
C05 | C03 | C02 | H3 | 4.8° | 105.5° |
C05 | C03 | C02 | H4 | 122.2° | 25.5° |
C05 | C03 | C04 | H5 | 120.9° | 25.5° |
C05 | C03 | C04 | H6 | 6.0° | 105.4° |
C03 | C05 | O06 | H7 | 179.8° | 180.0° |
C03 | C04 | C01 | H5 | 116.5° | 114.5° |
C03 | C04 | C01 | H6 | 116.6° | 114.6° |
C04 | C03 | C02 | C01 | 5.6° | 25.4° |
C03 | C04 | C01 | H1 | 110.9° | 139.9° |
C03 | C04 | C01 | H2 | 122.1° | 89.2° |
C04 | C03 | C02 | H3 | 110.9° | 139.9° |
C04 | C03 | C02 | H4 | 122.1° | 89.1° |
C03 | C04 | H5 | H6 | 129.3° | 131.3° |
C03 | C02 | C01 | H3 | 116.5° | 114.6° |
C03 | C02 | C01 | H4 | 116.5° | 114.6° |
C03 | C02 | C01 | H1 | 111.0° | 140.0° |
C03 | C02 | C01 | H2 | 122.0° | 89.2° |
C03 | C02 | H3 | H4 | 129.4° | 131.4° |
C02 | C03 | C04 | H5 | 122.1° | 89.1° |
C02 | C03 | C04 | H6 | 111.0° | 140.0° |
C04 | C01 | C02 | H1 | 116.5° | 114.6° |
C04 | C01 | C02 | H2 | 116.5° | 114.6° |
C04 | C01 | H1 | H2 | 129.4° | 131.2° |
C04 | C01 | C02 | H3 | 111.0° | 139.9° |
C04 | C01 | C02 | H4 | 122.0° | 89.2° |
C01 | C04 | H5 | H6 | 129.3° | 131.3° |
C02 | C01 | H1 | H2 | 129.3° | 131.1° |
C01 | C02 | H3 | H4 | 129.4° | 131.2° |
C02 | C01 | C04 | H5 | 122.1° | 89.2° |
C02 | C01 | C04 | H6 | 111.0° | 139.9° |
H1 | C01 | C02 | H3 | 132.5° | 105.4° |
H1 | C01 | C02 | H4 | 5.5° | 25.4° |
H1 | C01 | C04 | H5 | 5.6° | 25.4° |
H1 | C01 | C04 | H6 | 132.5° | 105.5° |
H2 | C01 | C02 | H3 | 5.5° | 25.3° |
H2 | C01 | C02 | H4 | 121.5° | 156.2° |
H2 | C01 | C04 | H5 | 121.4° | 156.2° |
H2 | C01 | C04 | H6 | 5.5° | 25.4° |