XKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.54Å | 1.47Å | |
| N04 | C03 | sing | 1.48Å | 1.47Å | |
| C05 | N04 | sing | 1.48Å | 1.47Å | |
| C02 | C05 | sing | 1.54Å | 1.47Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H1 | sing | 1.01Å | 1.00Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 112.6° | 113.7° |
| O01 | C02 | C05 | 112.7° | 113.8° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O01 | C02 | H021 | 113.9° | 112.9° |
| C02 | C03 | N04 | 89.9° | 86.2° |
| C03 | C02 | C05 | 89.9° | 86.3° |
| C03 | C02 | H021 | 112.8° | 113.8° |
| C02 | C03 | H032 | 114.1° | 113.8° |
| C02 | C03 | H031 | 114.1° | 113.7° |
| C03 | N04 | C05 | 89.7° | 90.8° |
| N04 | C03 | H032 | 114.1° | 113.7° |
| N04 | C03 | H031 | 114.1° | 113.9° |
| C03 | N04 | H1 | 114.2° | 111.0° |
| N04 | C05 | C02 | 90.0° | 86.2° |
| C05 | N04 | H1 | 114.2° | 111.0° |
| N04 | C05 | H052 | 114.1° | 113.7° |
| N04 | C05 | H051 | 114.1° | 113.7° |
| C05 | C02 | H021 | 112.7° | 113.7° |
| C02 | C05 | H052 | 114.1° | 113.7° |
| C02 | C05 | H051 | 114.1° | 113.8° |
| H032 | C03 | H031 | 109.5° | 113.0° |
| H052 | C05 | H051 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C05 | 114.6° | 114.4° |
| O01 | C02 | C03 | H021 | 130.6° | 131.3° |
| O01 | C02 | C03 | N04 | 120.0° | 90.7° |
| O01 | C02 | C05 | N04 | 120.0° | 90.7° |
| O01 | C02 | C05 | H021 | 130.6° | 131.2° |
| O01 | C02 | C03 | H032 | 123.4° | 155.0° |
| O01 | C02 | C03 | H031 | 3.4° | 23.8° |
| O01 | C02 | C05 | H052 | 123.4° | 23.6° |
| O01 | C02 | C05 | H051 | 3.4° | 155.1° |
| C02 | C03 | N04 | H032 | 116.6° | 114.3° |
| C02 | C03 | N04 | H031 | 116.5° | 114.3° |
| C02 | C03 | N04 | C05 | 5.4° | 24.7° |
| C03 | C02 | C05 | H021 | 114.8° | 114.4° |
| C03 | C02 | O01 | H011 | 180.0° | 83.2° |
| C02 | C03 | H032 | H031 | 129.2° | 131.6° |
| C02 | C03 | N04 | H1 | 111.1° | 137.6° |
| C03 | C02 | C05 | H052 | 122.0° | 138.0° |
| C03 | C02 | C05 | H051 | 111.1° | 90.6° |
| C03 | N04 | C05 | H1 | 116.5° | 112.9° |
| N04 | C03 | C02 | H021 | 109.3° | 138.1° |
| N04 | C03 | H032 | H031 | 129.3° | 131.9° |
| C03 | N04 | C05 | H052 | 122.0° | 139.0° |
| C03 | N04 | C05 | H051 | 111.2° | 89.6° |
| N04 | C05 | C02 | H052 | 116.6° | 114.3° |
| N04 | C05 | C02 | H051 | 116.5° | 114.3° |
| N04 | C05 | C02 | H021 | 109.4° | 138.1° |
| C05 | N04 | C03 | H032 | 121.9° | 89.6° |
| C05 | N04 | C03 | H031 | 111.1° | 139.0° |
| N04 | C05 | H052 | H051 | 129.2° | 131.7° |
| C05 | C02 | O01 | H011 | 80.1° | 180.0° |
| C05 | C02 | C03 | H032 | 122.0° | 90.6° |
| C05 | C02 | C03 | H031 | 111.2° | 138.2° |
| C02 | C05 | N04 | H1 | 111.1° | 137.6° |
| C02 | C05 | H052 | H051 | 129.3° | 131.8° |
| H011 | O01 | C02 | H021 | 49.9° | 48.4° |
| H021 | C02 | C03 | H032 | 7.2° | 23.8° |
| H021 | C02 | C03 | H031 | 134.1° | 107.4° |
| H021 | C02 | C05 | H052 | 7.2° | 107.6° |
| H021 | C02 | C05 | H051 | 134.1° | 23.9° |
| H032 | C03 | N04 | H1 | 5.5° | 23.3° |
| H031 | C03 | N04 | H1 | 132.4° | 108.1° |
| H1 | N04 | C05 | H052 | 5.4° | 108.1° |
| H1 | N04 | C05 | H051 | 132.3° | 23.3° |
