XK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | sing | 1.55Å | 1.51Å | |
| C04 | C03 | sing | 1.55Å | 1.30Å | |
| O05 | C04 | sing | 1.45Å | 1.59Å | |
| N06 | O05 | sing | 1.47Å | 1.32Å | |
| C02 | N06 | sing | 1.48Å | 1.52Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 110.8° | 110.3° |
| N01 | C02 | N06 | 111.4° | 110.3° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 110.9° |
| N01 | C02 | H021 | 111.6° | 110.2° |
| C02 | C03 | C04 | 104.8° | 102.4° |
| C03 | C02 | N06 | 101.6° | 105.3° |
| C03 | C02 | H021 | 110.6° | 110.4° |
| C02 | C03 | H032 | 110.6° | 110.8° |
| C02 | C03 | H031 | 110.6° | 110.8° |
| C03 | C04 | O05 | 107.7° | 102.7° |
| C04 | C03 | H032 | 110.6° | 110.8° |
| C04 | C03 | H031 | 110.6° | 111.0° |
| C03 | C04 | H042 | 109.9° | 110.7° |
| C03 | C04 | H041 | 109.9° | 110.7° |
| C04 | O05 | N06 | 106.1° | 106.3° |
| O05 | C04 | H042 | 109.9° | 110.8° |
| O05 | C04 | H041 | 109.9° | 110.9° |
| O05 | N06 | C02 | 105.9° | 108.0° |
| O05 | N06 | H061 | 110.4° | 111.0° |
| N06 | C02 | H021 | 110.4° | 110.3° |
| C02 | N06 | H061 | 110.3° | 111.0° |
| H011 | N01 | H012 | 109.5° | 111.0° |
| H032 | C03 | H031 | 109.4° | 110.8° |
| H042 | C04 | H041 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N06 | 118.5° | 119.0° |
| N01 | C02 | C03 | H021 | 124.3° | 122.0° |
| N01 | C02 | C03 | C04 | 155.4° | 97.9° |
| N01 | C02 | N06 | O05 | 151.8° | 120.5° |
| N01 | C02 | N06 | H021 | 124.6° | 122.0° |
| C02 | N01 | H011 | H012 | 120.0° | 123.9° |
| N01 | C02 | C03 | H032 | 85.3° | 143.9° |
| N01 | C02 | C03 | H031 | 36.1° | 20.5° |
| N01 | C02 | N06 | H061 | 88.8° | 117.6° |
| C02 | C03 | C04 | H032 | 119.3° | 118.2° |
| C02 | C03 | C04 | H031 | 119.3° | 118.3° |
| C02 | C03 | C04 | O05 | 26.3° | 36.4° |
| C03 | C02 | N06 | O05 | 33.8° | 1.6° |
| C03 | C02 | N06 | H021 | 117.3° | 119.0° |
| C03 | C02 | N01 | H011 | 180.0° | 177.3° |
| C03 | C02 | N01 | H012 | 60.0° | 53.4° |
| C02 | C03 | H032 | H031 | 122.1° | 123.4° |
| C02 | C03 | C04 | H042 | 93.5° | 154.8° |
| C02 | C03 | C04 | H041 | 146.0° | 82.0° |
| C03 | C02 | N06 | H061 | 153.2° | 123.5° |
| C03 | C04 | O05 | H042 | 119.7° | 118.3° |
| C03 | C04 | O05 | H041 | 119.7° | 118.3° |
| C03 | C04 | O05 | N06 | 5.0° | 38.6° |
| C04 | C03 | C02 | N06 | 36.9° | 21.0° |
| C04 | C03 | C02 | H021 | 80.3° | 140.0° |
| C04 | C03 | H032 | H031 | 122.1° | 123.7° |
| C03 | C04 | H042 | H041 | 120.8° | 123.2° |
| C04 | O05 | N06 | C02 | 18.7° | 25.8° |
| O05 | C04 | C03 | H032 | 145.6° | 81.7° |
| O05 | C04 | C03 | H031 | 93.0° | 154.8° |
| O05 | C04 | H042 | H041 | 120.8° | 123.5° |
| C04 | O05 | N06 | H061 | 138.2° | 147.7° |
| O05 | N06 | C02 | H061 | 119.4° | 121.9° |
| O05 | N06 | C02 | H021 | 83.6° | 117.4° |
| N06 | O05 | C04 | H042 | 114.7° | 156.9° |
| N06 | O05 | C04 | H041 | 124.7° | 79.7° |
| N06 | C02 | N01 | H011 | 67.7° | 61.5° |
| N06 | C02 | N01 | H012 | 52.3° | 62.5° |
| N06 | C02 | C03 | H032 | 156.2° | 97.2° |
| N06 | C02 | C03 | H031 | 82.4° | 139.5° |
| H011 | N01 | C02 | H021 | 56.3° | 60.6° |
| H012 | N01 | C02 | H021 | 176.3° | 175.5° |
| H021 | C02 | C03 | H032 | 39.0° | 21.8° |
| H021 | C02 | C03 | H031 | 160.4° | 101.5° |
| H021 | C02 | N06 | H061 | 35.9° | 4.4° |
| H032 | C03 | C04 | H042 | 25.8° | 36.6° |
| H032 | C03 | C04 | H041 | 94.7° | 159.8° |
| H031 | C03 | C04 | H042 | 147.3° | 86.9° |
| H031 | C03 | C04 | H041 | 26.7° | 36.3° |






