XJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C03 | C02 | sing | 1.50Å | 1.58Å | |
| N04 | C03 | sing | 1.47Å | 1.42Å | |
| C05 | N04 | sing | 1.47Å | 1.42Å | |
| C06 | C05 | sing | 1.53Å | 1.48Å | |
| N07 | C06 | sing | 1.46Å | 1.50Å | |
| C02 | N07 | sing | 1.34Å | 1.50Å | |
| 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 | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 126.5° | 118.6° |
| O01 | C02 | N07 | 115.1° | 118.6° |
| C02 | C03 | N04 | 117.5° | 110.0° |
| C03 | C02 | N07 | 118.4° | 122.8° |
| C02 | C03 | H031 | 107.4° | 109.4° |
| C02 | C03 | H032 | 107.4° | 109.4° |
| C03 | N04 | C05 | 118.0° | 110.2° |
| N04 | C03 | H031 | 107.4° | 109.4° |
| N04 | C03 | H032 | 107.4° | 109.3° |
| C03 | N04 | H041 | 107.3° | 111.0° |
| N04 | C05 | C06 | 114.4° | 108.7° |
| C05 | N04 | H041 | 107.3° | 111.1° |
| N04 | C05 | H051 | 108.2° | 109.6° |
| N04 | C05 | H052 | 108.2° | 109.6° |
| C05 | C06 | N07 | 113.1° | 110.1° |
| C06 | C05 | H051 | 108.2° | 109.6° |
| C06 | C05 | H052 | 108.2° | 109.7° |
| C05 | C06 | H061 | 108.6° | 109.4° |
| C05 | C06 | H062 | 108.6° | 109.3° |
| C06 | N07 | C02 | 112.7° | 122.9° |
| N07 | C06 | H061 | 108.5° | 109.6° |
| N07 | C06 | H062 | 108.6° | 109.1° |
| C06 | N07 | H071 | 123.7° | 118.5° |
| C02 | N07 | H071 | 123.6° | 118.6° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.6° |
| H061 | C06 | H062 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N07 | 179.8° | 179.7° |
| O01 | C02 | C03 | N04 | 158.1° | 162.8° |
| O01 | C02 | N07 | C06 | 180.0° | 178.6° |
| O01 | C02 | C03 | H031 | 80.7° | 77.0° |
| O01 | C02 | C03 | H032 | 36.9° | 42.7° |
| O01 | C02 | N07 | H071 | 0.0° | 1.6° |
| C02 | C03 | N04 | H031 | 121.2° | 120.1° |
| C02 | C03 | N04 | H032 | 121.2° | 120.1° |
| C02 | C03 | N04 | C05 | 2.5° | 50.3° |
| C03 | C02 | N07 | C06 | 0.2° | 1.2° |
| C02 | C03 | H031 | H032 | 116.4° | 119.8° |
| C02 | C03 | N04 | H041 | 123.7° | 173.7° |
| C03 | C02 | N07 | H071 | 179.8° | 178.6° |
| C03 | N04 | C05 | H041 | 121.2° | 123.4° |
| C03 | N04 | C05 | C06 | 37.7° | 69.0° |
| N04 | C03 | C02 | N07 | 21.8° | 16.9° |
| N04 | C03 | H031 | H032 | 116.3° | 119.7° |
| C03 | N04 | C05 | H051 | 158.4° | 50.8° |
| C03 | N04 | C05 | H052 | 83.0° | 171.1° |
| N04 | C05 | C06 | H051 | 120.7° | 119.7° |
| N04 | C05 | C06 | H052 | 120.7° | 119.8° |
| N04 | C05 | C06 | N07 | 60.5° | 50.1° |
| C05 | N04 | C03 | H031 | 118.7° | 69.9° |
| C05 | N04 | C03 | H032 | 123.7° | 170.4° |
| N04 | C05 | H051 | H052 | 117.8° | 120.3° |
| N04 | C05 | C06 | H061 | 60.1° | 170.5° |
| N04 | C05 | C06 | H062 | 179.0° | 69.8° |
| C05 | C06 | N07 | H061 | 120.5° | 120.3° |
| C05 | C06 | N07 | H062 | 120.5° | 120.0° |
| C05 | C06 | N07 | C02 | 38.8° | 17.7° |
| C06 | C05 | N04 | H041 | 83.5° | 167.7° |
| C06 | C05 | H051 | H052 | 117.8° | 120.5° |
| C05 | C06 | H061 | H062 | 118.4° | 119.7° |
| C05 | C06 | N07 | H071 | 141.2° | 162.1° |
| C06 | N07 | C02 | H071 | 180.0° | 179.8° |
| N07 | C06 | C05 | H051 | 178.8° | 69.7° |
| N07 | C06 | C05 | H052 | 60.3° | 169.9° |
| N07 | C06 | H061 | H062 | 118.4° | 119.5° |
| N07 | C02 | C03 | H031 | 99.4° | 103.2° |
| N07 | C02 | C03 | H032 | 142.9° | 137.0° |
| C02 | N07 | C06 | H061 | 81.7° | 138.0° |
| C02 | N07 | C06 | H062 | 159.3° | 102.3° |
| H031 | C03 | N04 | H041 | 2.6° | 53.6° |
| H032 | C03 | N04 | H041 | 115.1° | 66.2° |
| H041 | N04 | C05 | H051 | 37.2° | 72.6° |
| H041 | N04 | C05 | H052 | 155.8° | 47.7° |
| H051 | C05 | C06 | H061 | 60.7° | 50.8° |
| H051 | C05 | C06 | H062 | 58.3° | 170.5° |
| H052 | C05 | C06 | H061 | 179.2° | 69.6° |
| H052 | C05 | C06 | H062 | 60.3° | 50.1° |
| H061 | C06 | N07 | H071 | 98.3° | 41.8° |
| H062 | C06 | N07 | H071 | 20.7° | 77.9° |
