XKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | trip | 1.14Å | 1.12Å | |
| C03 | C02 | sing | 1.47Å | 1.50Å | |
| C04 | C03 | sing | 1.54Å | 1.58Å | |
| N05 | C04 | sing | 1.49Å | 1.25Å | |
| C06 | N05 | sing | 1.48Å | 1.61Å | |
| N07 | C06 | sing | 1.48Å | 1.32Å | |
| C03 | N07 | sing | 1.48Å | 1.48Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 1.01Å | 1.00Å | |
| 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 | 180.0° | 180.0° |
| C02 | C03 | C04 | 110.2° | 110.2° |
| C02 | C03 | N07 | 110.4° | 110.2° |
| C02 | C03 | H031 | 110.5° | 110.2° |
| C03 | C04 | N05 | 105.5° | 103.4° |
| C04 | C03 | N07 | 105.6° | 105.7° |
| C04 | C03 | H031 | 109.3° | 110.3° |
| C03 | C04 | H041 | 110.4° | 110.7° |
| C03 | C04 | H042 | 110.5° | 110.6° |
| C04 | N05 | C06 | 105.7° | 103.0° |
| N05 | C04 | H041 | 110.5° | 110.6° |
| N05 | C04 | H042 | 110.4° | 110.7° |
| C04 | N05 | H051 | 110.4° | 111.0° |
| N05 | C06 | N07 | 105.7° | 105.4° |
| C06 | N05 | H051 | 110.4° | 111.0° |
| N05 | C06 | H061 | 110.4° | 110.3° |
| N05 | C06 | H062 | 110.4° | 110.3° |
| C06 | N07 | C03 | 105.4° | 106.9° |
| N07 | C06 | H061 | 110.4° | 110.2° |
| N07 | C06 | H062 | 110.4° | 110.3° |
| C06 | N07 | H071 | 110.5° | 111.0° |
| N07 | C03 | H031 | 110.8° | 110.2° |
| C03 | N07 | H071 | 110.5° | 110.9° |
| H041 | C04 | H042 | 109.5° | 110.6° |
| H061 | C06 | H062 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C04 | 124.3° | 42.3° |
| N01 | C02 | C03 | N07 | 8.1° | 158.6° |
| N01 | C02 | C03 | H031 | 114.8° | 79.6° |
| C02 | C03 | C04 | N07 | 119.2° | 119.0° |
| C02 | C03 | C04 | H031 | 121.6° | 121.9° |
| C02 | C03 | C04 | N05 | 107.6° | 141.6° |
| C02 | C03 | N07 | C06 | 132.0° | 118.1° |
| C02 | C03 | N07 | H031 | 122.7° | 121.8° |
| C02 | C03 | C04 | H041 | 11.8° | 23.1° |
| C02 | C03 | C04 | H042 | 133.0° | 99.8° |
| C02 | C03 | N07 | H071 | 12.7° | 3.1° |
| C03 | C04 | N05 | H041 | 119.4° | 118.5° |
| C03 | C04 | N05 | H042 | 119.4° | 118.5° |
| C03 | C04 | N05 | C06 | 26.8° | 37.2° |
| C04 | C03 | N07 | C06 | 12.9° | 1.0° |
| C04 | C03 | N07 | H031 | 118.2° | 119.2° |
| C03 | C04 | H041 | H042 | 121.8° | 122.9° |
| C03 | C04 | N05 | H051 | 92.6° | 156.1° |
| C04 | C03 | N07 | H071 | 106.4° | 122.1° |
| C04 | N05 | C06 | H051 | 119.4° | 118.8° |
| C04 | N05 | C06 | N07 | 37.6° | 38.7° |
| N05 | C04 | C03 | N07 | 11.6° | 22.6° |
| N05 | C04 | C03 | H031 | 130.8° | 96.5° |
| N05 | C04 | H041 | H042 | 121.8° | 123.0° |
| C04 | N05 | C06 | H061 | 157.0° | 80.2° |
| C04 | N05 | C06 | H062 | 81.8° | 157.8° |
| N05 | C06 | N07 | H061 | 119.4° | 119.0° |
| N05 | C06 | N07 | H062 | 119.4° | 119.1° |
| N05 | C06 | N07 | C03 | 27.6° | 24.5° |
| C06 | N05 | C04 | H041 | 146.2° | 81.3° |
| C06 | N05 | C04 | H042 | 92.6° | 155.7° |
| N05 | C06 | H061 | H062 | 121.7° | 122.0° |
| N05 | C06 | N07 | H071 | 91.7° | 145.6° |
| C06 | N07 | C03 | H071 | 119.3° | 121.2° |
| C06 | N07 | C03 | H031 | 105.3° | 120.1° |
| N07 | C06 | N05 | H051 | 81.8° | 157.6° |
| N07 | C06 | H061 | H062 | 121.8° | 122.0° |
| N07 | C03 | C04 | H041 | 131.0° | 95.9° |
| N07 | C03 | C04 | H042 | 107.7° | 141.2° |
| C03 | N07 | C06 | H061 | 147.0° | 94.5° |
| C03 | N07 | C06 | H062 | 91.8° | 143.5° |
| H031 | C03 | C04 | H041 | 109.8° | 145.0° |
| H031 | C03 | C04 | H042 | 11.5° | 22.1° |
| H031 | C03 | N07 | H071 | 135.3° | 118.7° |
| H041 | C04 | N05 | H051 | 26.7° | 37.5° |
| H042 | C04 | N05 | H051 | 148.0° | 85.4° |
| H051 | N05 | C06 | H061 | 37.6° | 38.6° |
| H051 | N05 | C06 | H062 | 158.8° | 83.4° |
| H061 | C06 | N07 | H071 | 27.7° | 26.6° |
| H062 | C06 | N07 | H071 | 148.9° | 95.4° |
