XGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.25Å | |
| C03 | N02 | sing | 1.49Å | 1.50Å | |
| N04 | C03 | sing | 1.49Å | 1.51Å | |
| C05 | N04 | sing | 1.48Å | 1.24Å | |
| N06 | C05 | sing | 1.47Å | 1.48Å | |
| C07 | C05 | sing | 1.54Å | 1.62Å | |
| N02 | C07 | sing | 1.48Å | 1.26Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 1.01Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| N06 | H3 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 114.8° | 111.0° |
| C01 | N02 | C07 | 118.6° | 111.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C03 | N04 | 101.9° | 103.8° |
| C03 | N02 | C07 | 107.4° | 104.5° |
| N02 | C03 | H031 | 111.3° | 110.5° |
| N02 | C03 | H032 | 111.4° | 110.6° |
| C03 | N04 | C05 | 105.8° | 104.5° |
| N04 | C03 | H031 | 111.3° | 110.5° |
| N04 | C03 | H032 | 111.3° | 110.7° |
| C03 | N04 | H041 | 110.4° | 111.0° |
| N04 | C05 | N06 | 112.6° | 110.2° |
| N04 | C05 | C07 | 104.1° | 105.6° |
| C05 | N04 | H041 | 110.4° | 111.0° |
| N04 | C05 | H051 | 111.4° | 110.2° |
| N06 | C05 | C07 | 114.6° | 110.3° |
| N06 | C05 | H051 | 107.8° | 110.2° |
| C05 | N06 | H3 | 109.5° | 111.0° |
| C05 | N06 | H061 | 109.5° | 111.0° |
| C05 | C07 | N02 | 107.7° | 105.6° |
| C07 | C05 | H051 | 106.2° | 110.2° |
| C05 | C07 | H071 | 109.9° | 110.2° |
| C05 | C07 | H072 | 109.9° | 110.2° |
| N02 | C07 | H071 | 109.9° | 110.2° |
| N02 | C07 | H072 | 109.9° | 110.2° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 110.5° |
| H3 | N06 | H061 | 109.5° | 111.0° |
| H071 | C07 | H072 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C07 | 134.3° | 119.7° |
| C01 | N02 | C03 | N04 | 157.0° | 158.5° |
| C01 | N02 | C07 | C05 | 136.7° | 143.3° |
| N02 | C01 | H013 | H011 | 120.0° | 120.1° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 84.2° | 83.0° |
| C01 | N02 | C03 | H032 | 38.2° | 39.7° |
| C01 | N02 | C07 | H071 | 103.6° | 24.3° |
| C01 | N02 | C07 | H072 | 17.0° | 97.7° |
| N02 | C03 | N04 | H031 | 118.8° | 118.5° |
| N02 | C03 | N04 | H032 | 118.8° | 118.6° |
| N02 | C03 | N04 | C05 | 36.7° | 38.8° |
| C03 | N02 | C07 | C05 | 4.4° | 23.6° |
| C03 | N02 | C01 | H013 | 180.0° | 55.8° |
| C03 | N02 | C01 | H011 | 60.0° | 64.3° |
| C03 | N02 | C01 | H012 | 60.0° | 175.7° |
| N02 | C03 | H031 | H032 | 123.5° | 122.7° |
| N02 | C03 | N04 | H041 | 82.7° | 81.0° |
| C03 | N02 | C07 | H071 | 124.1° | 95.4° |
| C03 | N02 | C07 | H072 | 115.3° | 142.6° |
| C03 | N04 | C05 | H041 | 119.4° | 119.8° |
| C03 | N04 | C05 | N06 | 158.0° | 142.8° |
| C03 | N04 | C05 | C07 | 33.3° | 23.6° |
| N04 | C03 | N02 | C07 | 22.7° | 38.7° |
| N04 | C03 | H031 | H032 | 123.5° | 122.9° |
| C03 | N04 | C05 | H051 | 80.8° | 95.3° |
| N04 | C05 | N06 | C07 | 118.7° | 116.2° |
| N04 | C05 | N06 | H051 | 123.3° | 121.9° |
| N04 | C05 | C07 | H051 | 117.7° | 119.0° |
| N04 | C05 | C07 | N02 | 19.8° | 0.0° |
| C05 | N04 | C03 | H031 | 155.5° | 157.3° |
| C05 | N04 | C03 | H032 | 82.1° | 79.9° |
| N04 | C05 | N06 | H3 | 180.0° | 61.5° |
| N04 | C05 | N06 | H061 | 60.0° | 174.6° |
| N04 | C05 | C07 | H071 | 99.9° | 119.0° |
| N04 | C05 | C07 | H072 | 139.5° | 119.0° |
| N06 | C05 | C07 | H051 | 118.9° | 121.9° |
| N06 | C05 | C07 | N02 | 143.2° | 119.1° |
| N06 | C05 | N04 | H041 | 38.5° | 23.0° |
| C05 | N06 | H3 | H061 | 120.0° | 124.0° |
| N06 | C05 | C07 | H071 | 23.5° | 121.9° |
| N06 | C05 | C07 | H072 | 97.1° | 0.0° |
| C05 | C07 | N02 | H071 | 119.7° | 119.0° |
| C05 | C07 | N02 | H072 | 119.7° | 119.0° |
| C07 | C05 | N04 | H041 | 86.2° | 96.1° |
| C07 | C05 | N06 | H3 | 61.3° | 177.7° |
| C07 | C05 | N06 | H061 | 58.7° | 58.4° |
| C05 | C07 | H071 | H072 | 120.8° | 121.9° |
| C07 | N02 | C01 | H013 | 51.1° | 59.9° |
| C07 | N02 | C01 | H011 | 68.9° | 180.0° |
| C07 | N02 | C01 | H012 | 171.1° | 60.0° |
| C07 | N02 | C03 | H031 | 141.5° | 157.3° |
| C07 | N02 | C03 | H032 | 96.1° | 80.0° |
| N02 | C07 | C05 | H051 | 97.9° | 119.0° |
| N02 | C07 | H071 | H072 | 120.8° | 121.9° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | N04 | H041 | 36.0° | 37.6° |
| H032 | C03 | N04 | H041 | 158.5° | 160.4° |
| H041 | N04 | C05 | H051 | 159.8° | 144.9° |
| H051 | C05 | N06 | H3 | 56.7° | 60.4° |
| H051 | C05 | N06 | H061 | 176.8° | 63.5° |
| H051 | C05 | C07 | H071 | 142.4° | 0.0° |
| H051 | C05 | C07 | H072 | 21.8° | 122.0° |
