XJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B02 | O01 | sing | 1.42Å | 1.29Å | |
| O03 | B02 | sing | 1.42Å | 1.36Å | |
| C04 | B02 | sing | 1.57Å | 1.51Å | |
| C05 | C04 | sing | 1.54Å | 1.51Å | |
| C06 | C05 | sing | 1.54Å | 1.51Å | |
| C07 | C06 | sing | 1.54Å | 1.51Å | |
| C04 | C07 | sing | 1.54Å | 1.48Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | B02 | O03 | 118.6° | 120.0° |
| O01 | B02 | C04 | 108.6° | 120.0° |
| B02 | O01 | H011 | 109.5° | 114.0° |
| O03 | B02 | C04 | 103.6° | 120.0° |
| B02 | O03 | H031 | 109.5° | 114.0° |
| B02 | C04 | C05 | 98.3° | 113.6° |
| B02 | C04 | C07 | 101.4° | 113.6° |
| B02 | C04 | H041 | 120.1° | 112.9° |
| C04 | C05 | C06 | 86.2° | 87.0° |
| C05 | C04 | C07 | 90.5° | 87.1° |
| C05 | C04 | H041 | 120.0° | 113.7° |
| C04 | C05 | H051 | 114.9° | 113.6° |
| C04 | C05 | H052 | 114.9° | 113.6° |
| C05 | C06 | C07 | 89.5° | 87.1° |
| C06 | C05 | H051 | 114.9° | 113.6° |
| C06 | C05 | H052 | 114.9° | 113.6° |
| C05 | C06 | H061 | 114.2° | 113.6° |
| C05 | C06 | H062 | 114.2° | 113.6° |
| C06 | C07 | C04 | 87.4° | 87.1° |
| C07 | C06 | H061 | 114.2° | 113.6° |
| C07 | C06 | H062 | 114.2° | 113.7° |
| C06 | C07 | H071 | 114.7° | 113.6° |
| C06 | C07 | H072 | 114.7° | 113.6° |
| C07 | C04 | H041 | 120.5° | 113.6° |
| C04 | C07 | H071 | 114.7° | 113.6° |
| C04 | C07 | H072 | 114.7° | 113.6° |
| H051 | C05 | H052 | 109.5° | 112.9° |
| H061 | C06 | H062 | 109.5° | 112.9° |
| H071 | C07 | H072 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | B02 | O03 | C04 | 120.4° | 179.9° |
| O01 | B02 | C04 | C05 | 63.7° | 52.5° |
| O01 | B02 | C04 | C07 | 155.9° | 150.0° |
| O01 | B02 | O03 | H031 | 180.0° | 0.1° |
| O01 | B02 | C04 | H041 | 68.3° | 78.7° |
| O03 | B02 | C04 | C05 | 63.3° | 127.6° |
| O03 | B02 | C04 | C07 | 28.9° | 30.1° |
| O03 | B02 | O01 | H011 | 180.0° | 180.0° |
| O03 | B02 | C04 | H041 | 164.7° | 101.1° |
| B02 | C04 | C05 | C07 | 101.6° | 114.5° |
| B02 | C04 | C05 | H041 | 132.1° | 130.9° |
| B02 | C04 | C05 | C06 | 82.6° | 140.0° |
| B02 | C04 | C07 | C06 | 79.5° | 139.9° |
| B02 | C04 | C07 | H041 | 135.5° | 130.9° |
| C04 | B02 | O01 | H011 | 62.2° | 0.1° |
| C04 | B02 | O03 | H031 | 59.5° | 180.0° |
| B02 | C04 | C05 | H051 | 161.6° | 105.5° |
| B02 | C04 | C05 | H052 | 33.1° | 25.4° |
| B02 | C04 | C07 | H071 | 164.4° | 25.4° |
| B02 | C04 | C07 | H072 | 36.5° | 105.5° |
| C04 | C05 | C06 | H051 | 115.8° | 114.6° |
| C04 | C05 | C06 | H052 | 115.8° | 114.6° |
| C04 | C05 | C06 | C07 | 18.7° | 25.4° |
| C05 | C04 | C07 | H041 | 125.9° | 114.6° |
| C04 | C05 | H051 | H052 | 131.1° | 131.3° |
| C04 | C05 | C06 | H061 | 135.2° | 89.1° |
| C04 | C05 | C06 | H062 | 97.8° | 140.1° |
| C05 | C04 | C07 | H071 | 96.9° | 89.1° |
| C05 | C04 | C07 | H072 | 135.1° | 140.0° |
| C05 | C06 | C07 | H061 | 116.5° | 114.5° |
| C05 | C06 | C07 | H062 | 116.4° | 114.5° |
| C06 | C05 | C04 | H041 | 145.3° | 89.1° |
| C06 | C05 | H051 | H052 | 131.1° | 131.2° |
| C05 | C06 | H061 | H062 | 129.5° | 131.1° |
| C05 | C06 | C07 | H071 | 97.0° | 89.1° |
| C05 | C06 | C07 | H072 | 135.0° | 140.0° |
| C06 | C07 | C04 | H071 | 116.0° | 114.5° |
| C06 | C07 | C04 | H072 | 116.0° | 114.5° |
| C06 | C07 | C04 | H041 | 144.9° | 89.2° |
| C07 | C06 | C05 | H051 | 97.1° | 140.0° |
| C07 | C06 | C05 | H052 | 134.5° | 89.1° |
| C07 | C06 | H061 | H062 | 129.5° | 131.4° |
| C06 | C07 | H071 | H072 | 130.5° | 131.3° |
| C07 | C04 | C05 | H051 | 96.8° | 140.0° |
| C07 | C04 | C05 | H052 | 134.8° | 89.1° |
| C04 | C07 | C06 | H061 | 135.5° | 89.1° |
| C04 | C07 | C06 | H062 | 97.4° | 139.9° |
| C04 | C07 | H071 | H072 | 130.5° | 131.3° |
| H041 | C04 | C05 | H051 | 29.5° | 25.4° |
| H041 | C04 | C05 | H052 | 98.9° | 156.3° |
| H041 | C04 | C07 | H071 | 28.9° | 156.3° |
| H041 | C04 | C07 | H072 | 99.0° | 25.3° |
| H051 | C05 | C06 | H061 | 19.4° | 25.4° |
| H051 | C05 | C06 | H062 | 146.4° | 105.3° |
| H052 | C05 | C06 | H061 | 109.1° | 156.3° |
| H052 | C05 | C06 | H062 | 18.0° | 25.5° |
| H061 | C06 | C07 | H071 | 19.4° | 156.4° |
| H061 | C06 | C07 | H072 | 108.5° | 25.5° |
| H062 | C06 | C07 | H071 | 146.5° | 25.4° |
| H062 | C06 | C07 | H072 | 18.6° | 105.5° |
