J69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | doub | 1.33Å | 1.30Å | |
| C02 | C04 | sing | 1.47Å | 1.51Å | |
| O05 | C04 | sing | 1.35Å | 1.38Å | |
| O05 | C06 | sing | 1.45Å | 1.38Å | |
| C04 | O07 | doub | 1.22Å | 1.15Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 120.8° | 120.0° |
| C03 | C02 | C04 | 119.0° | 120.0° |
| C02 | C03 | H3 | 109.5° | 109.4° |
| C02 | C03 | H4 | 109.5° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C01 | C02 | C04 | 120.3° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C02 | C01 | H2 | 120.0° | 120.0° |
| C02 | C04 | O05 | 120.6° | 119.9° |
| C02 | C04 | O07 | 118.4° | 120.0° |
| C04 | O05 | C06 | 117.3° | 116.9° |
| O05 | C04 | O07 | 121.0° | 120.0° |
| O05 | C06 | H6 | 109.5° | 109.5° |
| O05 | C06 | H7 | 109.4° | 109.5° |
| O05 | C06 | H8 | 109.5° | 109.5° |
| H1 | C01 | H2 | 120.0° | 120.0° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H3 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H6 | C06 | H8 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | C04 | 180.0° | 180.0° |
| C03 | C02 | C04 | O05 | 10.0° | 0.0° |
| C03 | C02 | C04 | O07 | 171.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 0.0° |
| C03 | C02 | C01 | H2 | 0.0° | 179.8° |
| C02 | C03 | H3 | H4 | 120.0° | 119.9° |
| C02 | C03 | H3 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C04 | O05 | 170.0° | 180.0° |
| C01 | C02 | C04 | O07 | 8.9° | 0.0° |
| C02 | C01 | H1 | H2 | 180.0° | 179.8° |
| C01 | C02 | C03 | H3 | 180.0° | 90.0° |
| C01 | C02 | C03 | H4 | 60.0° | 150.0° |
| C01 | C02 | C03 | H5 | 60.0° | 30.0° |
| C02 | C04 | O05 | O07 | 178.9° | 180.0° |
| C02 | C04 | O05 | C06 | 166.4° | 180.0° |
| C04 | C02 | C01 | H1 | 0.0° | 180.0° |
| C04 | C02 | C01 | H2 | 180.0° | 0.2° |
| C04 | C02 | C03 | H3 | 0.0° | 90.0° |
| C04 | C02 | C03 | H4 | 120.1° | 30.0° |
| C04 | C02 | C03 | H5 | 120.0° | 150.0° |
| C04 | O05 | C06 | H6 | 180.0° | 60.0° |
| C04 | O05 | C06 | H7 | 60.0° | 60.0° |
| C04 | O05 | C06 | H8 | 60.0° | 180.0° |
| C06 | O05 | C04 | O07 | 14.6° | 0.0° |
| O05 | C06 | H6 | H7 | 120.0° | 120.0° |
| O05 | C06 | H6 | H8 | 120.0° | 120.0° |
| O05 | C06 | H7 | H8 | 120.0° | 120.0° |
| H3 | C03 | H4 | H5 | 120.0° | 120.1° |
| H6 | C06 | H7 | H8 | 120.0° | 120.0° |
