XH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| N04 | C02 | sing | 1.47Å | 1.44Å | |
| C05 | N04 | sing | 1.35Å | 1.40Å | |
| N06 | C05 | sing | 1.35Å | 1.42Å | |
| O07 | C05 | doub | 1.22Å | 1.22Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.7° | 109.5° |
| C01 | C02 | N04 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.2° | 109.5° |
| C03 | C02 | N04 | 108.5° | 109.4° |
| C03 | C02 | H021 | 108.0° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C02 | N04 | C05 | 121.1° | 120.0° |
| N04 | C02 | H021 | 109.0° | 109.5° |
| C02 | N04 | H041 | 119.5° | 120.0° |
| N04 | C05 | N06 | 110.4° | 120.0° |
| N04 | C05 | O07 | 126.0° | 120.0° |
| C05 | N04 | H041 | 119.4° | 120.0° |
| N06 | C05 | O07 | 123.6° | 120.0° |
| C05 | N06 | H062 | 120.0° | 120.0° |
| C05 | N06 | H061 | 120.0° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H062 | N06 | H061 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 121.9° | 120.0° |
| C01 | C02 | C03 | H021 | 120.0° | 120.0° |
| C01 | C02 | N04 | H021 | 118.1° | 120.0° |
| C01 | C02 | N04 | C05 | 162.6° | 85.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | C03 | H033 | 180.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C01 | C02 | N04 | H041 | 17.4° | 95.0° |
| C03 | C02 | N04 | H021 | 117.4° | 120.0° |
| C03 | C02 | N04 | C05 | 72.9° | 155.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.1° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | N04 | H041 | 107.1° | 25.0° |
| C02 | N04 | C05 | H041 | 180.0° | 180.0° |
| C02 | N04 | C05 | N06 | 179.1° | 180.0° |
| C02 | N04 | C05 | O07 | 4.2° | 0.0° |
| N04 | C02 | C01 | H011 | 58.6° | 60.0° |
| N04 | C02 | C01 | H012 | 61.4° | 59.9° |
| N04 | C02 | C01 | H013 | 178.6° | 180.0° |
| N04 | C02 | C03 | H033 | 58.1° | 60.0° |
| N04 | C02 | C03 | H032 | 178.1° | 60.0° |
| N04 | C02 | C03 | H031 | 61.9° | 180.0° |
| N04 | C05 | N06 | O07 | 176.9° | 180.0° |
| C05 | N04 | C02 | H021 | 44.5° | 35.0° |
| N04 | C05 | N06 | H062 | 176.9° | 0.0° |
| N04 | C05 | N06 | H061 | 3.1° | 180.0° |
| N06 | C05 | N04 | H041 | 1.0° | 0.0° |
| C05 | N06 | H062 | H061 | 180.0° | 180.0° |
| O07 | C05 | N04 | H041 | 175.8° | 180.0° |
| O07 | C05 | N06 | H062 | 0.0° | 180.0° |
| O07 | C05 | N06 | H061 | 180.0° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 60.1° | 60.1° |
| H012 | C01 | C02 | H021 | 179.9° | 180.0° |
| H013 | C01 | C02 | H021 | 59.9° | 60.0° |
| H021 | C02 | C03 | H033 | 60.0° | 180.0° |
| H021 | C02 | C03 | H032 | 60.0° | 60.0° |
| H021 | C02 | C03 | H031 | 180.0° | 60.1° |
| H021 | C02 | N04 | H041 | 135.5° | 145.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
