XKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C04 | doub | 1.21Å | 1.26Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C04 | O05 | sing | 1.34Å | 1.26Å | |
| C04 | C09 | sing | 1.51Å | 1.56Å | |
| C07 | C09 | sing | 1.53Å | 1.54Å | |
| C07 | C02 | sing | 1.51Å | 1.56Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.27Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| O03 | H9 | sing | 0.97Å | 0.95Å | |
| O05 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C04 | O05 | 121.8° | 120.0° |
| O06 | C04 | C09 | 119.6° | 120.0° |
| C08 | C07 | C09 | 110.5° | 109.5° |
| C08 | C07 | C02 | 110.8° | 109.5° |
| C08 | C07 | H4 | 108.2° | 109.5° |
| C07 | C08 | H5 | 109.5° | 109.5° |
| C07 | C08 | H6 | 109.4° | 109.5° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| O05 | C04 | C09 | 118.5° | 120.0° |
| C04 | O05 | H10 | 109.5° | 117.0° |
| C04 | C09 | C07 | 111.4° | 109.5° |
| C04 | C09 | C10 | 107.0° | 109.5° |
| C04 | C09 | H8 | 108.8° | 109.5° |
| C09 | C07 | C02 | 111.2° | 109.5° |
| C07 | C09 | C10 | 111.4° | 109.5° |
| C09 | C07 | H4 | 108.1° | 109.5° |
| C07 | C09 | H8 | 109.0° | 109.5° |
| C07 | C02 | O01 | 120.1° | 120.0° |
| C07 | C02 | O03 | 118.3° | 120.0° |
| C02 | C07 | H4 | 107.9° | 109.5° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.4° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| C10 | C09 | H8 | 109.2° | 109.5° |
| O01 | C02 | O03 | 121.7° | 120.0° |
| C02 | O03 | H9 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H5 | C08 | H7 | 109.4° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C04 | O05 | C09 | 179.9° | 180.0° |
| O06 | C04 | C09 | C07 | 27.0° | 0.0° |
| O06 | C04 | C09 | C10 | 94.9° | 119.9° |
| O06 | C04 | C09 | H8 | 147.2° | 120.0° |
| O06 | C04 | O05 | H10 | 0.0° | 0.0° |
| C08 | C07 | C09 | C04 | 79.2° | 60.0° |
| C08 | C07 | C09 | C02 | 123.5° | 120.0° |
| C08 | C07 | C09 | H4 | 118.2° | 120.0° |
| C08 | C07 | C02 | H4 | 118.2° | 120.0° |
| C08 | C07 | C09 | C10 | 161.5° | 180.0° |
| C08 | C07 | C02 | O01 | 119.5° | 119.9° |
| C08 | C07 | C02 | O03 | 60.4° | 60.0° |
| C07 | C08 | H5 | H6 | 120.0° | 120.1° |
| C07 | C08 | H5 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C08 | C07 | C09 | H8 | 41.0° | 60.0° |
| O05 | C04 | C09 | C07 | 153.2° | 180.0° |
| O05 | C04 | C09 | C10 | 84.9° | 60.0° |
| O05 | C04 | C09 | H8 | 32.9° | 60.0° |
| C04 | C09 | C07 | C10 | 119.4° | 120.0° |
| C04 | C09 | C07 | H8 | 120.1° | 120.0° |
| C04 | C09 | C07 | C02 | 157.3° | 180.0° |
| C04 | C09 | C10 | H8 | 117.6° | 120.0° |
| C04 | C09 | C10 | H1 | 180.0° | 60.0° |
| C04 | C09 | C10 | H2 | 60.0° | 180.0° |
| C04 | C09 | C10 | H3 | 60.0° | 59.9° |
| C04 | C09 | C07 | H4 | 39.1° | 60.0° |
| C09 | C04 | O05 | H10 | 179.9° | 180.0° |
| C09 | C07 | C02 | H4 | 118.4° | 120.0° |
| C07 | C09 | C10 | H8 | 120.5° | 120.0° |
| C09 | C07 | C02 | O01 | 117.1° | 0.0° |
| C09 | C07 | C02 | O03 | 62.9° | 180.0° |
| C07 | C09 | C10 | H1 | 58.0° | 180.0° |
| C07 | C09 | C10 | H2 | 62.0° | 60.1° |
| C07 | C09 | C10 | H3 | 178.1° | 60.1° |
| C09 | C07 | C08 | H5 | 180.0° | 60.1° |
| C09 | C07 | C08 | H6 | 60.0° | 60.1° |
| C09 | C07 | C08 | H7 | 60.0° | 180.0° |
| C02 | C07 | C09 | C10 | 38.0° | 60.0° |
| C07 | C02 | O01 | O03 | 179.9° | 180.0° |
| C02 | C07 | C08 | H5 | 56.3° | 59.9° |
| C02 | C07 | C08 | H6 | 63.8° | 180.0° |
| C02 | C07 | C08 | H7 | 176.3° | 60.0° |
| C02 | C07 | C09 | H8 | 82.6° | 60.0° |
| C07 | C02 | O03 | H9 | 179.9° | 180.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | C09 | C07 | H4 | 80.3° | 60.0° |
| O01 | C02 | C07 | H4 | 1.3° | 120.0° |
| O01 | C02 | O03 | H9 | 0.0° | 0.0° |
| O03 | C02 | C07 | H4 | 178.7° | 60.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H1 | C10 | C09 | H8 | 62.4° | 60.0° |
| H2 | C10 | C09 | H8 | 177.6° | 60.0° |
| H3 | C10 | C09 | H8 | 57.6° | 179.9° |
| H4 | C07 | C08 | H5 | 61.8° | 179.9° |
| H4 | C07 | C08 | H6 | 178.2° | 60.0° |
| H4 | C07 | C08 | H7 | 58.2° | 60.0° |
| H4 | C07 | C09 | H8 | 159.2° | NaN° |
| H5 | C08 | H6 | H7 | 120.0° | 119.9° |
