XHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | trip | 1.14Å | 1.13Å | |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| N05 | C04 | sing | 1.35Å | 1.46Å | |
| O06 | C04 | doub | 1.21Å | 1.20Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 174.6° | 180.0° |
| C02 | C03 | C04 | 118.5° | 109.5° |
| C02 | C03 | H032 | 107.2° | 109.5° |
| C02 | C03 | H031 | 107.2° | 109.5° |
| C03 | C04 | N05 | 113.1° | 120.0° |
| C03 | C04 | O06 | 119.9° | 120.0° |
| C04 | C03 | H032 | 107.2° | 109.5° |
| C04 | C03 | H031 | 107.2° | 109.5° |
| N05 | C04 | O06 | 126.9° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.1° |
| C04 | N05 | H052 | 120.0° | 120.0° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H051 | N05 | H052 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C04 | 154.8° | 0.0° |
| N01 | C02 | C03 | H032 | 83.9° | 120.0° |
| N01 | C02 | C03 | H031 | 33.5° | 120.0° |
| C02 | C03 | C04 | H032 | 121.3° | 120.0° |
| C02 | C03 | C04 | H031 | 121.3° | 120.0° |
| C02 | C03 | C04 | N05 | 167.8° | 180.0° |
| C02 | C03 | C04 | O06 | 16.0° | 0.0° |
| C02 | C03 | H032 | H031 | 115.9° | 120.0° |
| C03 | C04 | N05 | O06 | 175.8° | 180.0° |
| C04 | C03 | H032 | H031 | 115.9° | 120.0° |
| C03 | C04 | N05 | H051 | 175.9° | 0.0° |
| C03 | C04 | N05 | H052 | 4.2° | 180.0° |
| N05 | C04 | C03 | H032 | 70.8° | 60.0° |
| N05 | C04 | C03 | H031 | 46.6° | 60.0° |
| C04 | N05 | H051 | H052 | 180.0° | 180.0° |
| O06 | C04 | C03 | H032 | 105.3° | 120.0° |
| O06 | C04 | C03 | H031 | 137.3° | 120.0° |
| O06 | C04 | N05 | H051 | 0.0° | 180.0° |
| O06 | C04 | N05 | H052 | 180.0° | 0.0° |
