A1BHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| O04 | C03 | doub | 1.21Å | 1.25Å | |
| O05 | C03 | sing | 1.34Å | 1.27Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| P06 | C02 | sing | 1.82Å | 1.86Å | |
| O07 | P06 | doub | 1.48Å | 1.51Å | |
| O08 | P06 | sing | 1.61Å | 1.53Å | |
| O09 | P06 | sing | 1.61Å | 1.50Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| O08 | H2 | sing | 0.97Å | 0.95Å | |
| O09 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.6° | 109.4° |
| C01 | C02 | P06 | 110.1° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 110.8° | 109.5° |
| O04 | C03 | O05 | 120.5° | 120.0° |
| O04 | C03 | C02 | 118.0° | 120.0° |
| O05 | C03 | C02 | 121.5° | 120.0° |
| C03 | O05 | H1 | 109.5° | 117.0° |
| C03 | C02 | P06 | 106.3° | 109.5° |
| C03 | C02 | H021 | 110.9° | 109.5° |
| C02 | P06 | O07 | 110.6° | 109.4° |
| C02 | P06 | O08 | 108.0° | 109.4° |
| C02 | P06 | O09 | 109.1° | 109.4° |
| P06 | C02 | H021 | 107.0° | 109.5° |
| O07 | P06 | O08 | 109.5° | 109.5° |
| O07 | P06 | O09 | 109.7° | 109.5° |
| O08 | P06 | O09 | 110.1° | 109.5° |
| P06 | O08 | H2 | 109.5° | 114.0° |
| P06 | O09 | H3 | 109.5° | 113.9° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O04 | 126.2° | 90.0° |
| C01 | C02 | C03 | O05 | 53.8° | 90.0° |
| C01 | C02 | C03 | P06 | 120.0° | 120.0° |
| C01 | C02 | C03 | H021 | 124.0° | 120.0° |
| C01 | C02 | P06 | H021 | 120.4° | 120.0° |
| C01 | C02 | P06 | O07 | 61.6° | 60.0° |
| C01 | C02 | P06 | O08 | 178.6° | 180.0° |
| C01 | C02 | P06 | O09 | 59.1° | 60.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O04 | C03 | O05 | C02 | 180.0° | 180.0° |
| O04 | C03 | C02 | P06 | 113.8° | 30.0° |
| O04 | C03 | C02 | H021 | 2.2° | 150.0° |
| O04 | C03 | O05 | H1 | 0.0° | 0.1° |
| O05 | C03 | C02 | P06 | 66.2° | 150.0° |
| O05 | C03 | C02 | H021 | 177.8° | 29.9° |
| C03 | C02 | P06 | H021 | 118.6° | 120.0° |
| C03 | C02 | P06 | O07 | 59.4° | 60.0° |
| C03 | C02 | P06 | O08 | 60.4° | 60.0° |
| C03 | C02 | P06 | O09 | 179.9° | 180.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C02 | C03 | O05 | H1 | 180.0° | 180.0° |
| C02 | P06 | O07 | O08 | 118.9° | 120.0° |
| C02 | P06 | O07 | O09 | 120.3° | 120.0° |
| C02 | P06 | O08 | O09 | 119.0° | 119.9° |
| P06 | C02 | C01 | H013 | 62.2° | 180.0° |
| P06 | C02 | C01 | H012 | 177.8° | 60.0° |
| P06 | C02 | C01 | H011 | 57.8° | 60.0° |
| C02 | P06 | O08 | H2 | 120.5° | 60.0° |
| C02 | P06 | O09 | H3 | 121.2° | 180.0° |
| O07 | P06 | O08 | O09 | 120.6° | 120.1° |
| O07 | P06 | C02 | H021 | 178.0° | 180.0° |
| O07 | P06 | O08 | H2 | 0.0° | 180.0° |
| O07 | P06 | O09 | H3 | 0.0° | 60.0° |
| O08 | P06 | C02 | H021 | 58.3° | 60.0° |
| O08 | P06 | O09 | H3 | 120.5° | 60.0° |
| O09 | P06 | C02 | H021 | 61.3° | 60.0° |
| O09 | P06 | O08 | H2 | 120.6° | 59.9° |
| H013 | C01 | H012 | H011 | 119.9° | 120.0° |
| H013 | C01 | C02 | H021 | 55.9° | 60.0° |
| H012 | C01 | C02 | H021 | 64.1° | 180.0° |
| H011 | C01 | C02 | H021 | 175.9° | 60.0° |
