A1CA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| O05 | C04 | sing | 1.43Å | 1.40Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| O07 | O06 | sing | 1.47Å | 1.40Å | |
| O06 | C04 | sing | 1.43Å | 1.40Å | |
| C04 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O11 | doub | 1.21Å | 1.26Å | |
| C10 | O12 | sing | 1.34Å | 1.26Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| O03 | H5 | sing | 0.97Å | 0.95Å | |
| O05 | H6 | sing | 0.97Å | 0.95Å | |
| O07 | H7 | sing | 0.97Å | 0.95Å | |
| O12 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C04 | 120.5° | 120.0° |
| O01 | C02 | O03 | 120.2° | 120.0° |
| O05 | C04 | C02 | 109.7° | 109.5° |
| O05 | C04 | O06 | 109.0° | 109.4° |
| O05 | C04 | C08 | 109.1° | 109.5° |
| C04 | O05 | H6 | 109.5° | 114.0° |
| C04 | C02 | O03 | 119.3° | 120.0° |
| C02 | C04 | O06 | 109.8° | 109.5° |
| C02 | C04 | C08 | 109.0° | 109.5° |
| C02 | O03 | H5 | 109.5° | 117.0° |
| O07 | O06 | C04 | 108.5° | 114.0° |
| O06 | O07 | H7 | 109.5° | 113.9° |
| O06 | C04 | C08 | 110.3° | 109.5° |
| C04 | C08 | C09 | 113.0° | 109.5° |
| C04 | C08 | H1 | 108.6° | 109.5° |
| C04 | C08 | H2 | 108.6° | 109.5° |
| C08 | C09 | C10 | 113.9° | 109.5° |
| C09 | C08 | H1 | 108.6° | 109.4° |
| C09 | C08 | H2 | 108.6° | 109.4° |
| C08 | C09 | H3 | 108.4° | 109.4° |
| C08 | C09 | H4 | 108.4° | 109.5° |
| C09 | C10 | O11 | 120.4° | 120.0° |
| C09 | C10 | O12 | 119.9° | 120.0° |
| C10 | C09 | H3 | 108.4° | 109.5° |
| C10 | C09 | H4 | 108.3° | 109.5° |
| O11 | C10 | O12 | 119.7° | 120.0° |
| C10 | O12 | H8 | 109.5° | 117.0° |
| H1 | C08 | H2 | 109.4° | 109.5° |
| H3 | C09 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | O05 | 76.9° | 4.7° |
| O01 | C02 | C04 | O03 | 179.9° | 179.7° |
| O01 | C02 | C04 | O06 | 42.8° | 115.3° |
| O01 | C02 | C04 | C08 | 163.7° | 124.7° |
| O01 | C02 | O03 | H5 | 0.0° | 0.3° |
| O05 | C04 | C02 | O06 | 119.7° | 120.0° |
| O05 | C04 | C02 | C08 | 119.4° | 120.0° |
| O05 | C04 | C02 | O03 | 103.2° | 175.0° |
| O05 | C04 | O06 | O07 | 128.6° | 65.0° |
| O05 | C04 | O06 | C08 | 119.8° | 120.0° |
| O05 | C04 | C08 | C09 | 44.8° | 60.0° |
| O05 | C04 | C08 | H1 | 165.3° | 60.0° |
| O05 | C04 | C08 | H2 | 75.8° | 180.0° |
| C02 | C04 | O06 | O07 | 8.5° | 55.0° |
| C02 | C04 | O06 | C08 | 120.1° | 120.0° |
| C02 | C04 | C08 | C09 | 164.5° | 60.0° |
| C02 | C04 | C08 | H1 | 75.0° | 180.0° |
| C02 | C04 | C08 | H2 | 44.0° | 60.0° |
| C04 | C02 | O03 | H5 | 179.9° | 180.0° |
| C02 | C04 | O05 | H6 | 180.0° | 180.0° |
| O03 | C02 | C04 | O06 | 137.1° | 65.0° |
| O03 | C02 | C04 | C08 | 16.2° | 55.0° |
| O07 | O06 | C04 | C08 | 111.6° | 175.0° |
| O06 | C04 | C08 | C09 | 74.9° | 180.0° |
| O06 | C04 | C08 | H1 | 45.6° | 60.0° |
| O06 | C04 | C08 | H2 | 164.6° | 60.1° |
| O06 | C04 | O05 | H6 | 59.8° | 60.0° |
| C04 | O06 | O07 | H7 | 28.1° | 180.0° |
| C04 | C08 | C09 | H1 | 120.5° | 120.0° |
| C04 | C08 | C09 | H2 | 120.5° | 120.0° |
| C04 | C08 | C09 | C10 | 175.2° | 180.0° |
| C04 | C08 | H1 | H2 | 118.4° | 120.1° |
| C04 | C08 | C09 | H3 | 54.5° | 60.0° |
| C04 | C08 | C09 | H4 | 64.2° | 60.0° |
| C08 | C04 | O05 | H6 | 60.7° | 60.0° |
| C08 | C09 | C10 | H3 | 120.7° | 120.0° |
| C08 | C09 | C10 | H4 | 120.6° | 120.0° |
| C08 | C09 | C10 | O11 | 57.5° | 0.0° |
| C08 | C09 | C10 | O12 | 123.5° | 180.0° |
| C09 | C08 | H1 | H2 | 118.4° | 119.9° |
| C08 | C09 | H3 | H4 | 118.0° | 120.0° |
| C09 | C10 | O11 | O12 | 179.0° | 179.9° |
| C10 | C09 | C08 | H1 | 64.3° | 60.0° |
| C10 | C09 | C08 | H2 | 54.6° | 60.0° |
| C10 | C09 | H3 | H4 | 118.0° | 120.0° |
| C09 | C10 | O12 | H8 | 178.9° | 180.0° |
| O11 | C10 | C09 | H3 | 63.2° | 119.9° |
| O11 | C10 | C09 | H4 | 178.2° | 120.1° |
| O11 | C10 | O12 | H8 | 0.0° | 0.1° |
| O12 | C10 | C09 | H3 | 115.8° | 60.0° |
| O12 | C10 | C09 | H4 | 2.9° | 60.0° |
| H1 | C08 | C09 | H3 | 175.0° | 180.0° |
| H1 | C08 | C09 | H4 | 56.3° | 60.0° |
| H2 | C08 | C09 | H3 | 66.0° | 60.0° |
| H2 | C08 | C09 | H4 | 175.2° | 180.0° |
