XEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| N06 | C05 | sing | 1.35Å | 1.45Å | |
| O07 | C05 | doub | 1.21Å | 1.19Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| N03 | H1 | sing | 1.01Å | 1.00Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 109.6° | 109.5° |
| C01 | C02 | C04 | 111.9° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.2° | 109.5° |
| N03 | C02 | C04 | 109.7° | 109.5° |
| N03 | C02 | H021 | 109.2° | 109.4° |
| C02 | N03 | H1 | 109.5° | 111.0° |
| C02 | N03 | H031 | 109.5° | 111.0° |
| C02 | C04 | C05 | 112.3° | 109.5° |
| C04 | C02 | H021 | 108.2° | 109.4° |
| C02 | C04 | H042 | 108.7° | 109.5° |
| C02 | C04 | H041 | 108.7° | 109.5° |
| C04 | C05 | N06 | 120.0° | 120.0° |
| C04 | C05 | O07 | 120.0° | 119.9° |
| C05 | C04 | H042 | 108.8° | 109.4° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| N06 | C05 | O07 | 120.0° | 120.1° |
| C05 | N06 | H061 | 120.0° | 120.1° |
| C05 | N06 | H062 | 120.0° | 120.0° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H1 | N03 | H031 | 109.5° | 111.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H061 | N06 | H062 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C04 | 123.3° | 120.1° |
| C01 | C02 | N03 | H021 | 118.4° | 120.0° |
| C01 | C02 | C04 | H021 | 119.1° | 120.0° |
| C01 | C02 | C04 | C05 | 55.9° | 175.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | N03 | H1 | 180.0° | 63.9° |
| C01 | C02 | N03 | H031 | 60.0° | 60.0° |
| C01 | C02 | C04 | H042 | 176.4° | 65.1° |
| C01 | C02 | C04 | H041 | 64.5° | 55.0° |
| N03 | C02 | C04 | H021 | 119.0° | 120.0° |
| N03 | C02 | C04 | C05 | 177.8° | 64.9° |
| N03 | C02 | C01 | H011 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | N03 | H1 | H031 | 120.0° | 123.9° |
| N03 | C02 | C04 | H042 | 61.8° | 55.0° |
| N03 | C02 | C04 | H041 | 57.4° | 175.0° |
| C02 | C04 | C05 | H042 | 120.4° | 120.0° |
| C02 | C04 | C05 | H041 | 120.4° | 120.0° |
| C02 | C04 | C05 | N06 | 82.0° | 180.0° |
| C02 | C04 | C05 | O07 | 98.0° | 0.1° |
| C04 | C02 | C01 | H011 | 58.1° | 180.0° |
| C04 | C02 | C01 | H013 | 61.9° | 59.9° |
| C04 | C02 | C01 | H012 | 178.1° | 60.0° |
| C04 | C02 | N03 | H1 | 56.7° | 176.0° |
| C04 | C02 | N03 | H031 | 176.7° | 60.1° |
| C02 | C04 | H042 | H041 | 118.7° | 120.0° |
| C04 | C05 | N06 | O07 | 179.9° | 179.9° |
| C05 | C04 | C02 | H021 | 63.2° | 55.0° |
| C05 | C04 | H042 | H041 | 118.8° | 120.0° |
| C04 | C05 | N06 | H061 | 179.9° | 0.1° |
| C04 | C05 | N06 | H062 | 0.0° | 180.0° |
| N06 | C05 | C04 | H042 | 157.5° | 60.0° |
| N06 | C05 | C04 | H041 | 38.4° | 60.0° |
| C05 | N06 | H061 | H062 | 180.0° | 179.9° |
| O07 | C05 | C04 | H042 | 22.4° | 120.0° |
| O07 | C05 | C04 | H041 | 141.6° | 120.0° |
| O07 | C05 | N06 | H061 | 0.0° | 180.0° |
| O07 | C05 | N06 | H062 | 180.0° | 0.1° |
| H011 | C01 | H013 | H012 | 120.0° | 119.9° |
| H011 | C01 | C02 | H021 | 61.0° | 60.0° |
| H013 | C01 | C02 | H021 | 179.0° | 60.1° |
| H012 | C01 | C02 | H021 | 59.0° | 180.0° |
| H021 | C02 | N03 | H1 | 61.6° | 56.1° |
| H021 | C02 | N03 | H031 | 58.4° | 180.0° |
| H021 | C02 | C04 | H042 | 57.2° | 174.9° |
| H021 | C02 | C04 | H041 | 176.4° | 65.0° |
