XGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.43Å | |
| N03 | C02 | sing | 1.48Å | 1.32Å | |
| C04 | N03 | sing | 1.49Å | 1.46Å | |
| N05 | C04 | sing | 1.49Å | 1.51Å | |
| N06 | N05 | sing | 1.47Å | 1.36Å | |
| C02 | N06 | sing | 1.48Å | 1.53Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| N03 | H2 | sing | 1.01Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 123.6° | 110.1° |
| N01 | C02 | N06 | 115.1° | 110.1° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H1 | 109.4° | 111.0° |
| N01 | C02 | H021 | 103.6° | 110.0° |
| C02 | N03 | C04 | 104.4° | 104.0° |
| N03 | C02 | N06 | 104.6° | 106.6° |
| N03 | C02 | H021 | 104.8° | 110.0° |
| C02 | N03 | H2 | 110.7° | 110.9° |
| N03 | C04 | N05 | 108.6° | 102.9° |
| C04 | N03 | H2 | 110.7° | 111.0° |
| N03 | C04 | H041 | 109.7° | 110.7° |
| N03 | C04 | H042 | 109.7° | 110.7° |
| C04 | N05 | N06 | 101.7° | 104.5° |
| N05 | C04 | H041 | 109.7° | 110.7° |
| N05 | C04 | H042 | 109.7° | 110.9° |
| C04 | N05 | H051 | 111.4° | 111.0° |
| N05 | N06 | C02 | 108.1° | 106.9° |
| N06 | N05 | H051 | 111.4° | 111.0° |
| N05 | N06 | H061 | 109.8° | 111.0° |
| N06 | C02 | H021 | 102.7° | 110.1° |
| C02 | N06 | H061 | 109.8° | 111.0° |
| H011 | N01 | H1 | 109.5° | 111.1° |
| H041 | C04 | H042 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N06 | 134.4° | 119.3° |
| N01 | C02 | N03 | H021 | 117.9° | 121.4° |
| N01 | C02 | N03 | C04 | 167.7° | 142.3° |
| N01 | C02 | N06 | N05 | 174.8° | 119.0° |
| N01 | C02 | N06 | H021 | 111.9° | 121.4° |
| C02 | N01 | H011 | H1 | 120.0° | 124.0° |
| N01 | C02 | N03 | H2 | 48.5° | 23.0° |
| N01 | C02 | N06 | H061 | 55.0° | 2.1° |
| C02 | N03 | C04 | H2 | 119.2° | 119.4° |
| C02 | N03 | C04 | N05 | 22.6° | 37.2° |
| N03 | C02 | N06 | N05 | 35.9° | 0.3° |
| N03 | C02 | N06 | H021 | 109.2° | 119.3° |
| N03 | C02 | N01 | H011 | 180.0° | 178.6° |
| N03 | C02 | N01 | H1 | 60.0° | 57.4° |
| C02 | N03 | C04 | H041 | 142.4° | 155.6° |
| C02 | N03 | C04 | H042 | 97.3° | 81.4° |
| N03 | C02 | N06 | H061 | 83.9° | 121.4° |
| N03 | C04 | N05 | H041 | 119.8° | 118.4° |
| N03 | C04 | N05 | H042 | 119.9° | 118.4° |
| N03 | C04 | N05 | N06 | 0.0° | 37.6° |
| C04 | N03 | C02 | N06 | 33.3° | 23.0° |
| C04 | N03 | C02 | H021 | 74.4° | 96.3° |
| N03 | C04 | H041 | H042 | 120.4° | 123.1° |
| N03 | C04 | N05 | H051 | 118.7° | 82.1° |
| C04 | N05 | N06 | H051 | 118.8° | 119.8° |
| C04 | N05 | N06 | C02 | 19.7° | 23.6° |
| N05 | C04 | N03 | H2 | 96.6° | 82.2° |
| N05 | C04 | H041 | H042 | 120.4° | 123.4° |
| C04 | N05 | N06 | H061 | 100.1° | 144.7° |
| N05 | N06 | C02 | H061 | 119.8° | 121.1° |
| N05 | N06 | C02 | H021 | 73.3° | 119.6° |
| N06 | N05 | C04 | H041 | 119.9° | 155.9° |
| N06 | N05 | C04 | H042 | 119.9° | 80.8° |
| N06 | C02 | N01 | H011 | 49.8° | 61.4° |
| N06 | C02 | N01 | H1 | 169.8° | 174.6° |
| N06 | C02 | N03 | H2 | 85.8° | 96.4° |
| C02 | N06 | N05 | H051 | 138.5° | 96.2° |
| H011 | N01 | C02 | H021 | 61.5° | 60.0° |
| H1 | N01 | C02 | H021 | 58.5° | 64.0° |
| H021 | C02 | N03 | H2 | 166.4° | 144.3° |
| H021 | C02 | N06 | H061 | 166.9° | 119.3° |
| H2 | N03 | C04 | H041 | 23.2° | 36.2° |
| H2 | N03 | C04 | H042 | 143.5° | 159.3° |
| H041 | C04 | N05 | H051 | 1.1° | 36.2° |
| H042 | C04 | N05 | H051 | 121.4° | 159.4° |
| H051 | N05 | N06 | H061 | 18.7° | 24.9° |
