XK1
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 | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.54Å | 1.54Å | |
| O05 | C04 | sing | 1.45Å | 1.25Å | |
| C06 | O05 | sing | 1.44Å | 1.58Å | |
| N07 | C06 | sing | 1.48Å | 1.31Å | |
| C03 | N07 | sing | 1.48Å | 1.47Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 112.6° | 109.5° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| N01 | C02 | H021 | 108.7° | 109.5° |
| N01 | C02 | H022 | 108.7° | 109.5° |
| C02 | C03 | C04 | 114.2° | 110.4° |
| C02 | C03 | N07 | 111.6° | 110.4° |
| C03 | C02 | H021 | 108.7° | 109.5° |
| C03 | C02 | H022 | 108.7° | 109.5° |
| C02 | C03 | H031 | 108.4° | 110.3° |
| C03 | C04 | O05 | 105.0° | 103.6° |
| C04 | C03 | N07 | 105.3° | 104.7° |
| C04 | C03 | H031 | 108.2° | 110.5° |
| C03 | C04 | H041 | 110.6° | 110.6° |
| C03 | C04 | H042 | 110.6° | 110.6° |
| C04 | O05 | C06 | 103.8° | 104.0° |
| O05 | C04 | H041 | 110.6° | 110.6° |
| O05 | C04 | H042 | 110.6° | 110.7° |
| O05 | C06 | N07 | 108.7° | 105.6° |
| O05 | C06 | H061 | 109.7° | 110.2° |
| O05 | C06 | H062 | 109.7° | 110.2° |
| C06 | N07 | C03 | 105.2° | 105.8° |
| N07 | C06 | H061 | 109.7° | 110.2° |
| N07 | C06 | H062 | 109.7° | 110.3° |
| C06 | N07 | H071 | 110.6° | 111.0° |
| N07 | C03 | H031 | 109.0° | 110.4° |
| C03 | N07 | H071 | 110.5° | 111.0° |
| H012 | N01 | H011 | 109.5° | 111.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 110.5° |
| H061 | C06 | H062 | 109.4° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 120.5° | 120.0° |
| N01 | C02 | C03 | H022 | 120.5° | 120.0° |
| N01 | C02 | C03 | C04 | 57.5° | 171.7° |
| N01 | C02 | C03 | N07 | 61.8° | 56.5° |
| C02 | N01 | H012 | H011 | 120.0° | 124.0° |
| N01 | C02 | H021 | H022 | 118.5° | 120.0° |
| N01 | C02 | C03 | H031 | 178.2° | 65.9° |
| C02 | C03 | C04 | N07 | 122.7° | 118.8° |
| C02 | C03 | C04 | H031 | 120.8° | 122.3° |
| C02 | C03 | C04 | O05 | 151.2° | 141.5° |
| C02 | C03 | N07 | C06 | 131.4° | 117.8° |
| C02 | C03 | N07 | H031 | 119.6° | 122.3° |
| C03 | C02 | N01 | H012 | 180.0° | 180.0° |
| C03 | C02 | N01 | H011 | 60.0° | 56.0° |
| C03 | C02 | H021 | H022 | 118.6° | 120.0° |
| C02 | C03 | C04 | H041 | 32.0° | 23.0° |
| C02 | C03 | C04 | H042 | 89.5° | 99.8° |
| C02 | C03 | N07 | H071 | 12.1° | 2.7° |
| C03 | C04 | O05 | H041 | 119.3° | 118.6° |
| C03 | C04 | O05 | H042 | 119.3° | 118.6° |
| C03 | C04 | O05 | C06 | 34.0° | 38.2° |
| C04 | C03 | N07 | C06 | 7.0° | 1.0° |
| C04 | C03 | N07 | H031 | 115.9° | 118.9° |
| C04 | C03 | C02 | H021 | 63.0° | 51.8° |
| C04 | C03 | C02 | H022 | 178.0° | 68.3° |
| C03 | C04 | H041 | H042 | 122.1° | 122.8° |
| C04 | C03 | N07 | H071 | 112.3° | 121.5° |
| C04 | O05 | C06 | N07 | 32.1° | 39.8° |
| O05 | C04 | C03 | N07 | 28.5° | 22.7° |
| O05 | C04 | C03 | H031 | 88.0° | 96.1° |
| O05 | C04 | H041 | H042 | 122.1° | 122.9° |
| C04 | O05 | C06 | H061 | 87.8° | 79.3° |
| C04 | O05 | C06 | H062 | 152.0° | 158.9° |
| O05 | C06 | N07 | H061 | 119.9° | 119.1° |
| O05 | C06 | N07 | H062 | 119.9° | 119.0° |
| O05 | C06 | N07 | C03 | 12.3° | 24.7° |
| C06 | O05 | C04 | H041 | 85.3° | 80.3° |
| C06 | O05 | C04 | H042 | 153.2° | 156.8° |
| O05 | C06 | H061 | H062 | 120.4° | 121.8° |
| O05 | C06 | N07 | H071 | 131.6° | 145.2° |
| C06 | N07 | C03 | H071 | 119.3° | 120.5° |
| C06 | N07 | C03 | H031 | 108.9° | 119.9° |
| N07 | C06 | H061 | H062 | 120.4° | 122.0° |
| N07 | C03 | C02 | H021 | 177.8° | 63.5° |
| N07 | C03 | C02 | H022 | 58.7° | 176.4° |
| N07 | C03 | C04 | H041 | 90.8° | 95.8° |
| N07 | C03 | C04 | H042 | 147.8° | 141.4° |
| C03 | N07 | C06 | H061 | 107.6° | 94.4° |
| C03 | N07 | C06 | H062 | 132.2° | 143.7° |
| H012 | N01 | C02 | H021 | 59.6° | 60.0° |
| H012 | N01 | C02 | H022 | 59.5° | 60.1° |
| H011 | N01 | C02 | H021 | 60.5° | 64.0° |
| H011 | N01 | C02 | H022 | 179.5° | 176.0° |
| H021 | C02 | C03 | H031 | 57.7° | 174.2° |
| H022 | C02 | C03 | H031 | 61.3° | 54.1° |
| H031 | C03 | C04 | H041 | 152.8° | 145.3° |
| H031 | C03 | C04 | H042 | 31.3° | 22.5° |
| H031 | C03 | N07 | H071 | 131.7° | 119.6° |
| H061 | C06 | N07 | H071 | 11.7° | 26.1° |
| H062 | C06 | N07 | H071 | 108.5° | 95.8° |
