XHJ
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 | 1.54Å | 1.30Å | |
| C04 | C03 | sing | 1.55Å | 1.53Å | |
| N05 | C04 | sing | 1.49Å | 1.53Å | |
| N06 | N05 | sing | 1.46Å | 1.29Å | |
| C02 | N06 | sing | 1.48Å | 1.60Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | 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 | |
| N06 | H061 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 110.1° | 110.2° |
| N01 | C02 | N06 | 110.1° | 110.2° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| N01 | C02 | H021 | 110.0° | 110.1° |
| C02 | C03 | C04 | 105.5° | 102.5° |
| C03 | C02 | N06 | 105.8° | 106.0° |
| C03 | C02 | H021 | 112.6° | 110.2° |
| C02 | C03 | H031 | 110.5° | 110.8° |
| C02 | C03 | H032 | 110.5° | 110.8° |
| C03 | C04 | N05 | 105.6° | 102.2° |
| C04 | C03 | H031 | 110.5° | 110.8° |
| C04 | C03 | H032 | 110.4° | 111.0° |
| C03 | C04 | H041 | 110.4° | 110.9° |
| C03 | C04 | H042 | 110.4° | 110.9° |
| C04 | N05 | N06 | 105.5° | 105.9° |
| N05 | C04 | H041 | 110.4° | 110.9° |
| N05 | C04 | H042 | 110.4° | 111.0° |
| C04 | N05 | H051 | 110.5° | 111.0° |
| N05 | N06 | C02 | 105.7° | 108.3° |
| N06 | N05 | H051 | 110.5° | 111.0° |
| N05 | N06 | H061 | 110.4° | 111.0° |
| N06 | C02 | H021 | 108.1° | 110.1° |
| C02 | N06 | H061 | 110.4° | 111.0° |
| H012 | N01 | H011 | 109.5° | 111.0° |
| H031 | C03 | H032 | 109.4° | 110.6° |
| H041 | C04 | H042 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N06 | 118.9° | 119.2° |
| N01 | C02 | C03 | H021 | 123.2° | 121.7° |
| N01 | C02 | C03 | C04 | 146.2° | 140.5° |
| N01 | C02 | N06 | N05 | 156.2° | 117.6° |
| N01 | C02 | N06 | H021 | 120.3° | 121.7° |
| C02 | N01 | H012 | H011 | 120.0° | 123.9° |
| N01 | C02 | C03 | H031 | 26.8° | 22.2° |
| N01 | C02 | C03 | H032 | 94.4° | 101.0° |
| N01 | C02 | N06 | H061 | 36.8° | 4.5° |
| C02 | C03 | C04 | H031 | 119.4° | 118.3° |
| C02 | C03 | C04 | H032 | 119.4° | 118.4° |
| C02 | C03 | C04 | N05 | 12.3° | 35.9° |
| C03 | C02 | N06 | N05 | 37.3° | 1.6° |
| C03 | C02 | N06 | H021 | 120.8° | 119.2° |
| C03 | C02 | N01 | H012 | 180.0° | 178.0° |
| C03 | C02 | N01 | H011 | 60.0° | 58.1° |
| C02 | C03 | H031 | H032 | 121.9° | 123.3° |
| C02 | C03 | C04 | H041 | 131.7° | 154.1° |
| C02 | C03 | C04 | H042 | 107.2° | 82.4° |
| C03 | C02 | N06 | H061 | 82.1° | 123.7° |
| C03 | C04 | N05 | H041 | 119.4° | 118.2° |
| C03 | C04 | N05 | H042 | 119.4° | 118.2° |
| C03 | C04 | N05 | N06 | 11.9° | 38.1° |
| C04 | C03 | C02 | N06 | 27.3° | 21.3° |
| C04 | C03 | C02 | H021 | 90.6° | 97.8° |
| C04 | C03 | H031 | H032 | 121.8° | 123.5° |
| C03 | C04 | H041 | H042 | 121.8° | 123.5° |
| C03 | C04 | N05 | H051 | 131.3° | 82.5° |
| C04 | N05 | N06 | H051 | 119.4° | 120.5° |
| C04 | N05 | N06 | C02 | 27.1° | 25.3° |
| N05 | C04 | C03 | H031 | 107.1° | 82.4° |
| N05 | C04 | C03 | H032 | 131.6° | 154.3° |
| N05 | C04 | H041 | H042 | 121.8° | 123.7° |
| C04 | N05 | N06 | H061 | 92.3° | 147.4° |
| N05 | N06 | C02 | H061 | 119.4° | 122.1° |
| N05 | N06 | C02 | H021 | 83.5° | 120.8° |
| N06 | N05 | C04 | H041 | 107.5° | 156.3° |
| N06 | N05 | C04 | H042 | 131.3° | 80.2° |
| N06 | C02 | N01 | H012 | 63.8° | 61.4° |
| N06 | C02 | N01 | H011 | 176.2° | 174.7° |
| N06 | C02 | C03 | H031 | 92.1° | 97.0° |
| N06 | C02 | C03 | H032 | 146.6° | 139.8° |
| C02 | N06 | N05 | H051 | 146.4° | 95.2° |
| H012 | N01 | C02 | H021 | 55.3° | 60.2° |
| H011 | N01 | C02 | H021 | 64.7° | 63.7° |
| H021 | C02 | C03 | H031 | 150.0° | 143.9° |
| H021 | C02 | C03 | H032 | 28.8° | 20.7° |
| H021 | C02 | N06 | H061 | 157.0° | 117.1° |
| H031 | C03 | C04 | H041 | 12.3° | 35.8° |
| H031 | C03 | C04 | H042 | 133.4° | 159.3° |
| H032 | C03 | C04 | H041 | 109.0° | 87.5° |
| H032 | C03 | C04 | H042 | 12.2° | 35.9° |
| H041 | C04 | N05 | H051 | 11.9° | 35.7° |
| H042 | C04 | N05 | H051 | 109.3° | 159.3° |
| H051 | N05 | N06 | H061 | 27.0° | 26.9° |
