XKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.42Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| N07 | C05 | sing | 1.47Å | 1.46Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| N07 | H072 | sing | 1.01Å | 1.00Å | |
| N07 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 124.1° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| C01 | N02 | H021 | 118.0° | 119.9° |
| N02 | C03 | O04 | 116.0° | 120.0° |
| N02 | C03 | C05 | 127.1° | 120.0° |
| C03 | N02 | H021 | 117.9° | 120.0° |
| O04 | C03 | C05 | 116.8° | 120.0° |
| C03 | C05 | C06 | 109.7° | 109.5° |
| C03 | C05 | N07 | 110.7° | 109.5° |
| C03 | C05 | H051 | 107.3° | 109.5° |
| C06 | C05 | N07 | 113.6° | 109.5° |
| C06 | C05 | H051 | 107.3° | 109.4° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H061 | 109.4° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.4° |
| N07 | C05 | H051 | 108.0° | 109.4° |
| C05 | N07 | H072 | 109.5° | 111.0° |
| C05 | N07 | H1 | 109.5° | 111.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.4° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H072 | N07 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 177.5° | 0.0° |
| C01 | N02 | C03 | C05 | 3.3° | 180.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C03 | O04 | C05 | 179.2° | 180.0° |
| N02 | C03 | C05 | C06 | 11.2° | 60.0° |
| N02 | C03 | C05 | N07 | 137.4° | 180.0° |
| C03 | N02 | C01 | H011 | 180.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| N02 | C03 | C05 | H051 | 105.1° | 60.0° |
| O04 | C03 | C05 | C06 | 169.7° | 120.0° |
| O04 | C03 | C05 | N07 | 43.5° | 0.0° |
| O04 | C03 | N02 | H021 | 2.5° | 180.0° |
| O04 | C03 | C05 | H051 | 74.1° | 120.0° |
| C03 | C05 | C06 | N07 | 124.5° | 120.1° |
| C03 | C05 | C06 | H051 | 116.2° | 120.0° |
| C03 | C05 | N07 | H051 | 117.2° | 120.1° |
| C05 | C03 | N02 | H021 | 176.6° | 0.0° |
| C03 | C05 | C06 | H062 | 180.0° | 180.0° |
| C03 | C05 | C06 | H061 | 60.0° | 60.0° |
| C03 | C05 | C06 | H063 | 60.0° | 60.1° |
| C03 | C05 | N07 | H072 | 180.0° | 56.0° |
| C03 | C05 | N07 | H1 | 60.0° | 180.0° |
| C06 | C05 | N07 | H051 | 118.9° | 119.9° |
| C05 | C06 | H062 | H061 | 120.0° | 120.0° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C06 | H061 | H063 | 120.0° | 120.0° |
| C06 | C05 | N07 | H072 | 56.0° | 176.0° |
| C06 | C05 | N07 | H1 | 63.9° | 60.0° |
| N07 | C05 | C06 | H062 | 55.5° | 59.9° |
| N07 | C05 | C06 | H061 | 175.5° | 179.9° |
| N07 | C05 | C06 | H063 | 64.5° | 60.0° |
| C05 | N07 | H072 | H1 | 120.0° | 124.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 0.0° | 0.0° |
| H012 | C01 | N02 | H021 | 120.0° | 120.0° |
| H013 | C01 | N02 | H021 | 120.0° | 120.0° |
| H051 | C05 | C06 | H062 | 63.7° | 60.0° |
| H051 | C05 | C06 | H061 | 56.3° | 60.0° |
| H051 | C05 | C06 | H063 | 176.3° | 179.9° |
| H051 | C05 | N07 | H072 | 62.8° | 64.1° |
| H051 | C05 | N07 | H1 | 177.2° | 59.9° |
| H062 | C06 | H061 | H063 | 120.0° | 120.0° |
