XHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.43Å | |
| C03 | C02 | sing | 1.53Å | 1.47Å | |
| C04 | C03 | sing | 1.55Å | 1.59Å | |
| C05 | C04 | sing | 1.55Å | 1.29Å | |
| C06 | C05 | sing | 1.54Å | 1.57Å | |
| O07 | C06 | sing | 1.43Å | 1.55Å | |
| C03 | O07 | sing | 1.44Å | 1.27Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 113.5° | 109.5° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| N01 | C02 | H022 | 108.5° | 109.5° |
| N01 | C02 | H021 | 108.5° | 109.4° |
| C02 | C03 | C04 | 106.2° | 110.3° |
| C02 | C03 | O07 | 111.6° | 110.3° |
| C03 | C02 | H022 | 108.5° | 109.5° |
| C03 | C02 | H021 | 108.4° | 109.4° |
| C02 | C03 | H031 | 112.6° | 110.2° |
| C03 | C04 | C05 | 100.9° | 100.9° |
| C04 | C03 | O07 | 97.6° | 105.2° |
| C04 | C03 | H031 | 110.9° | 110.4° |
| C03 | C04 | H042 | 111.6° | 111.1° |
| C03 | C04 | H041 | 111.6° | 111.1° |
| C04 | C05 | C06 | 100.7° | 102.2° |
| C05 | C04 | H042 | 111.6° | 111.1° |
| C05 | C04 | H041 | 111.6° | 111.2° |
| C04 | C05 | H051 | 111.6° | 110.8° |
| C04 | C05 | H052 | 111.6° | 110.8° |
| C05 | C06 | O07 | 101.4° | 107.6° |
| C06 | C05 | H051 | 111.6° | 110.8° |
| C06 | C05 | H052 | 111.6° | 111.0° |
| C05 | C06 | H061 | 111.5° | 109.8° |
| C05 | C06 | H062 | 111.5° | 109.8° |
| C06 | O07 | C03 | 100.9° | 110.0° |
| O07 | C06 | H061 | 111.4° | 109.8° |
| O07 | C06 | H062 | 111.4° | 109.9° |
| O07 | C03 | H031 | 116.5° | 110.3° |
| H1 | N01 | H012 | 109.4° | 111.0° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 111.0° |
| H051 | C05 | H052 | 109.5° | 110.8° |
| H061 | C06 | H062 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H022 | 120.6° | 120.0° |
| N01 | C02 | C03 | H021 | 120.6° | 119.9° |
| N01 | C02 | C03 | C04 | 154.7° | 177.2° |
| N01 | C02 | C03 | O07 | 100.2° | 61.4° |
| C02 | N01 | H1 | H012 | 120.0° | 124.0° |
| N01 | C02 | H022 | H021 | 118.2° | 119.9° |
| N01 | C02 | C03 | H031 | 33.1° | 60.7° |
| C02 | C03 | C04 | O07 | 115.1° | 118.9° |
| C02 | C03 | C04 | H031 | 122.6° | 122.0° |
| C02 | C03 | C04 | C05 | 49.9° | 155.4° |
| C02 | C03 | O07 | C06 | 60.6° | 143.4° |
| C02 | C03 | O07 | H031 | 131.3° | 122.0° |
| C03 | C02 | N01 | H1 | 180.0° | 56.0° |
| C03 | C02 | N01 | H012 | 60.0° | 180.0° |
| C03 | C02 | H022 | H021 | 118.1° | 120.0° |
| C02 | C03 | C04 | H042 | 168.5° | 86.7° |
| C02 | C03 | C04 | H041 | 68.7° | 37.4° |
| C03 | C04 | C05 | H042 | 118.6° | 117.9° |
| C03 | C04 | C05 | H041 | 118.6° | 117.9° |
| C03 | C04 | C05 | C06 | 42.0° | 34.1° |
| C04 | C03 | O07 | C06 | 50.2° | 24.5° |
| C04 | C03 | O07 | H031 | 117.9° | 119.1° |
| C04 | C03 | C02 | H022 | 34.1° | 62.8° |
| C04 | C03 | C02 | H021 | 84.7° | 57.2° |
| C03 | C04 | H042 | H041 | 124.0° | 124.2° |
| C03 | C04 | C05 | H051 | 160.6° | 84.0° |
| C03 | C04 | C05 | H052 | 76.5° | 152.5° |
| C04 | C05 | C06 | H051 | 118.6° | 118.2° |
| C04 | C05 | C06 | H052 | 118.6° | 118.3° |
| C04 | C05 | C06 | O07 | 14.2° | 21.4° |
| C05 | C04 | C03 | O07 | 65.2° | 36.5° |
| C05 | C04 | C03 | H031 | 172.5° | 82.5° |
| C05 | C04 | H042 | H041 | 124.0° | 124.3° |
| C04 | C05 | H051 | H052 | 124.1° | 123.5° |
| C04 | C05 | C06 | H061 | 104.5° | 140.9° |
| C04 | C05 | C06 | H062 | 132.9° | 98.2° |
| C05 | C06 | O07 | H061 | 118.7° | 119.5° |
| C05 | C06 | O07 | H062 | 118.7° | 119.5° |
| C05 | C06 | O07 | C03 | 27.6° | 1.7° |
| C06 | C05 | C04 | H042 | 76.6° | 152.0° |
| C06 | C05 | C04 | H041 | 160.6° | 83.8° |
| C06 | C05 | H051 | H052 | 124.1° | 123.7° |
| C05 | C06 | H061 | H062 | 123.8° | 120.9° |
| C06 | O07 | C03 | H031 | 168.1° | 94.6° |
| O07 | C06 | C05 | H051 | 132.8° | 96.8° |
| O07 | C06 | C05 | H052 | 104.4° | 139.6° |
| O07 | C06 | H061 | H062 | 123.7° | 121.0° |
| O07 | C03 | C02 | H022 | 139.2° | 178.5° |
| O07 | C03 | C02 | H021 | 20.5° | 58.5° |
| O07 | C03 | C04 | H042 | 53.4° | 154.4° |
| O07 | C03 | C04 | H041 | 176.2° | 81.5° |
| C03 | O07 | C06 | H061 | 146.3° | 117.8° |
| C03 | O07 | C06 | H062 | 91.1° | 121.3° |
| H1 | N01 | C02 | H022 | 59.4° | 176.1° |
| H1 | N01 | C02 | H021 | 59.4° | 63.9° |
| H012 | N01 | C02 | H022 | 60.6° | 60.0° |
| H012 | N01 | C02 | H021 | 179.4° | 60.0° |
| H022 | C02 | C03 | H031 | 87.5° | 59.4° |
| H021 | C02 | C03 | H031 | 153.7° | 179.4° |
| H031 | C03 | C04 | H042 | 68.8° | 35.4° |
| H031 | C03 | C04 | H041 | 53.9° | 159.5° |
| H042 | C04 | C05 | H051 | 42.0° | 33.8° |
| H042 | C04 | C05 | H052 | 164.8° | 89.6° |
| H041 | C04 | C05 | H051 | 80.8° | 158.0° |
| H041 | C04 | C05 | H052 | 42.1° | 34.6° |
| H051 | C05 | C06 | H061 | 14.1° | 22.7° |
| H051 | C05 | C06 | H062 | 108.6° | 143.6° |
| H052 | C05 | C06 | H061 | 136.9° | 100.9° |
| H052 | C05 | C06 | H062 | 14.3° | 20.0° |
