XKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| C05 | C03 | sing | 1.51Å | 1.54Å | |
| N06 | C05 | sing | 1.35Å | 1.44Å | |
| O07 | C05 | doub | 1.21Å | 1.21Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 1.01Å | 1.00Å | |
| N04 | H042 | sing | 1.01Å | 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 | 112.2° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.8° | 109.4° |
| C01 | C02 | H021 | 108.8° | 109.5° |
| C02 | C03 | N04 | 111.6° | 109.5° |
| C02 | C03 | C05 | 110.3° | 109.5° |
| C03 | C02 | H022 | 108.8° | 109.5° |
| C03 | C02 | H021 | 108.8° | 109.5° |
| C02 | C03 | H031 | 108.1° | 109.5° |
| N04 | C03 | C05 | 109.5° | 109.5° |
| N04 | C03 | H031 | 109.0° | 109.4° |
| C03 | N04 | H041 | 109.5° | 111.0° |
| C03 | N04 | H042 | 109.5° | 111.0° |
| C03 | C05 | N06 | 114.9° | 120.0° |
| C03 | C05 | O07 | 122.5° | 120.0° |
| C05 | C03 | H031 | 108.2° | 109.5° |
| N06 | C05 | O07 | 122.6° | 120.0° |
| C05 | N06 | H062 | 120.0° | 120.1° |
| C05 | N06 | H061 | 120.0° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H041 | N04 | H042 | 109.5° | 111.0° |
| H062 | N06 | H061 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 120.4° | 119.9° |
| C01 | C02 | C03 | H021 | 120.4° | 120.1° |
| C01 | C02 | C03 | N04 | 168.3° | 65.1° |
| C01 | C02 | C03 | C05 | 69.7° | 175.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.8° | 120.0° |
| C01 | C02 | C03 | H031 | 48.4° | 54.9° |
| C02 | C03 | N04 | C05 | 122.4° | 120.0° |
| C02 | C03 | N04 | H031 | 119.4° | 120.0° |
| C02 | C03 | C05 | H031 | 118.1° | 120.1° |
| C02 | C03 | C05 | N06 | 171.6° | 80.1° |
| C02 | C03 | C05 | O07 | 9.3° | 100.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.1° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | H022 | H021 | 118.7° | 120.0° |
| C02 | C03 | N04 | H041 | 180.0° | 60.0° |
| C02 | C03 | N04 | H042 | 60.0° | 63.9° |
| N04 | C03 | C05 | H031 | 118.7° | 120.0° |
| N04 | C03 | C05 | N06 | 65.2° | 159.9° |
| N04 | C03 | C05 | O07 | 113.9° | 20.0° |
| N04 | C03 | C02 | H022 | 71.2° | 175.0° |
| N04 | C03 | C02 | H021 | 47.9° | 55.0° |
| C03 | N04 | H041 | H042 | 120.0° | 123.9° |
| C03 | C05 | N06 | O07 | 179.1° | 179.9° |
| C05 | C03 | C02 | H022 | 50.7° | 55.0° |
| C05 | C03 | C02 | H021 | 169.9° | 65.0° |
| C05 | C03 | N04 | H041 | 57.6° | 60.0° |
| C05 | C03 | N04 | H042 | 62.4° | 176.1° |
| C03 | C05 | N06 | H062 | 179.1° | 0.1° |
| C03 | C05 | N06 | H061 | 0.9° | 180.0° |
| N06 | C05 | C03 | H031 | 53.5° | 40.0° |
| C05 | N06 | H062 | H061 | 180.0° | 179.9° |
| O07 | C05 | C03 | H031 | 127.4° | 139.9° |
| O07 | C05 | N06 | H062 | 0.0° | 180.0° |
| O07 | C05 | N06 | H061 | 180.0° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.6° | 180.0° |
| H012 | C01 | C02 | H021 | 59.6° | 60.0° |
| H013 | C01 | C02 | H022 | 60.4° | 60.0° |
| H013 | C01 | C02 | H021 | 179.6° | 60.0° |
| H011 | C01 | C02 | H022 | 179.6° | 59.9° |
| H011 | C01 | C02 | H021 | 60.4° | 180.0° |
| H022 | C02 | C03 | H031 | 168.9° | 65.0° |
| H021 | C02 | C03 | H031 | 72.0° | 175.0° |
| H031 | C03 | N04 | H041 | 60.6° | 180.0° |
| H031 | C03 | N04 | H042 | 179.4° | 56.1° |
