LDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C2 | N | sing | 1.49Å | 1.49Å | |
| N | C5 | sing | 1.49Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O | sing | 1.43Å | 1.42Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| O | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | C3 | 110.3° | 110.3° |
| O2 | C4 | C5 | 111.4° | 110.4° |
| C4 | O2 | H2 | 109.5° | 114.0° |
| O2 | C4 | H4 | 112.9° | 110.3° |
| C3 | C4 | C5 | 99.0° | 105.0° |
| C4 | C3 | O1 | 112.0° | 110.3° |
| C4 | C3 | C2 | 102.4° | 105.1° |
| C3 | C4 | H4 | 111.3° | 110.3° |
| C4 | C3 | H3 | 109.6° | 110.3° |
| C4 | C5 | N | 103.9° | 104.6° |
| C4 | C5 | C6 | 113.3° | 110.4° |
| C5 | C4 | H4 | 111.2° | 110.4° |
| C4 | C5 | H5 | 109.2° | 110.4° |
| O1 | C3 | C2 | 111.9° | 110.3° |
| O1 | C3 | H3 | 111.0° | 110.3° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| C3 | C2 | N | 103.8° | 104.5° |
| C2 | C3 | H3 | 109.7° | 110.3° |
| C3 | C2 | H21C | 110.9° | 110.4° |
| C3 | C2 | H22C | 110.9° | 110.4° |
| C2 | N | C5 | 108.1° | 104.2° |
| N | C2 | H21C | 110.9° | 110.4° |
| N | C2 | H22C | 110.9° | 110.4° |
| C2 | N | H | 109.8° | 111.0° |
| N | C5 | C6 | 111.0° | 110.4° |
| N | C5 | H5 | 109.9° | 110.4° |
| C5 | N | H | 109.8° | 111.0° |
| C5 | C6 | O | 110.6° | 109.5° |
| C6 | C5 | H5 | 109.4° | 110.5° |
| C5 | C6 | H61C | 109.2° | 109.5° |
| C5 | C6 | H62C | 109.2° | 109.5° |
| O | C6 | H61C | 109.2° | 109.4° |
| O | C6 | H62C | 109.2° | 109.5° |
| C6 | O | HA | 109.5° | 114.0° |
| H21C | C2 | H22C | 109.5° | 110.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C3 | C5 | 116.9° | 118.9° |
| O2 | C4 | C3 | H4 | 126.1° | 122.2° |
| O2 | C4 | C5 | H4 | 126.9° | 122.2° |
| O2 | C4 | C3 | O1 | 49.9° | 0.0° |
| O2 | C4 | C3 | C2 | 70.1° | 118.9° |
| O2 | C4 | C5 | N | 74.6° | 95.0° |
| O2 | C4 | C5 | C6 | 46.0° | 23.7° |
| O2 | C4 | C3 | H3 | 173.5° | 122.1° |
| O2 | C4 | C5 | H5 | 168.2° | 146.2° |
| C3 | C4 | C5 | H4 | 117.1° | 118.9° |
| C4 | C3 | O1 | C2 | 114.2° | 115.7° |
| C4 | C3 | O1 | H3 | 122.9° | 122.1° |
| C4 | C3 | C2 | H3 | 116.3° | 118.9° |
| C4 | C3 | C2 | N | 35.0° | 23.9° |
| C3 | C4 | C5 | N | 41.5° | 23.9° |
| C3 | C4 | C5 | C6 | 162.1° | 142.6° |
| C3 | C4 | O2 | H2 | 180.0° | 61.4° |
| C3 | C4 | C5 | H5 | 75.7° | 94.9° |
| C4 | C3 | O1 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21C | 84.1° | 142.6° |
| C4 | C3 | C2 | H22C | 154.1° | 94.9° |
| C5 | C4 | C3 | O1 | 166.8° | 118.9° |
| C5 | C4 | C3 | C2 | 46.8° | 0.0° |
| C4 | C5 | N | C2 | 21.0° | 39.5° |
| C4 | C5 | N | C6 | 122.1° | 118.7° |
| C4 | C5 | N | H5 | 116.8° | 118.8° |
| C4 | C5 | C6 | H5 | 122.0° | 122.4° |
| C4 | C5 | C6 | O | 166.6° | 175.0° |
| C5 | C4 | O2 | H2 | 71.1° | 177.1° |
| C5 | C4 | C3 | H3 | 69.6° | 119.0° |
| C4 | C5 | N | H | 98.9° | 80.0° |
| C4 | C5 | C6 | H61C | 46.4° | 55.0° |
| C4 | C5 | C6 | H62C | 73.3° | 65.0° |
| O1 | C3 | C2 | H3 | 123.6° | 122.1° |
| O1 | C3 | C2 | N | 155.0° | 95.1° |
| O1 | C3 | C4 | H4 | 76.3° | 122.2° |
| O1 | C3 | C2 | H21C | 35.9° | 23.7° |
| O1 | C3 | C2 | H22C | 85.9° | 146.2° |
| C3 | C2 | N | H21C | 119.1° | 118.8° |
| C3 | C2 | N | H22C | 119.1° | 118.8° |
| C3 | C2 | N | C5 | 8.6° | 39.5° |
| C2 | C3 | C4 | H4 | 163.7° | 118.9° |
| C2 | C3 | O1 | H1 | 65.7° | 64.3° |
| C3 | C2 | H21C | H22C | 122.6° | 122.5° |
| C3 | C2 | N | H | 128.4° | 80.1° |
| C2 | N | C5 | H | 119.8° | 119.6° |
| C2 | N | C5 | C6 | 143.0° | 158.3° |
| N | C2 | C3 | H3 | 81.4° | 142.8° |
| C2 | N | C5 | H5 | 95.8° | 79.3° |
| N | C2 | H21C | H22C | 122.6° | 122.4° |
| N | C5 | C6 | H5 | 121.5° | 122.4° |
| N | C5 | C6 | O | 77.0° | 69.9° |
| N | C5 | C4 | H4 | 158.6° | 142.8° |
| C5 | N | C2 | H21C | 110.5° | 158.3° |
| C5 | N | C2 | H22C | 127.7° | 79.3° |
| N | C5 | C6 | H61C | 162.8° | 170.2° |
| N | C5 | C6 | H62C | 43.2° | 50.2° |
| C5 | C6 | O | H61C | 120.2° | 120.0° |
| C5 | C6 | O | H62C | 120.1° | 120.0° |
| C6 | C5 | C4 | H4 | 80.8° | 98.5° |
| C6 | C5 | N | H | 23.2° | 38.7° |
| C5 | C6 | H61C | H62C | 119.5° | 120.0° |
| C5 | C6 | O | HA | 180.0° | 180.0° |
| O | C6 | C5 | H5 | 44.5° | 52.6° |
| O | C6 | H61C | H62C | 119.5° | 120.0° |
| H2 | O2 | C4 | H4 | 54.8° | 60.7° |
| H4 | C4 | C3 | H3 | 47.4° | 0.0° |
| H4 | C4 | C5 | H5 | 41.3° | 24.0° |
| H3 | C3 | O1 | H1 | 57.2° | 57.8° |
| H3 | C3 | C2 | H21C | 159.5° | 98.4° |
| H3 | C3 | C2 | H22C | 37.7° | 24.0° |
| H5 | C5 | N | H | 144.4° | 161.2° |
| H5 | C5 | C6 | H61C | 75.7° | 67.4° |
| H5 | C5 | C6 | H62C | 164.7° | 172.6° |
| H21C | C2 | N | H | 9.3° | 38.7° |
| H22C | C2 | N | H | 112.5° | 161.2° |
| H61C | C6 | O | HA | 59.8° | 60.0° |
| H62C | C6 | O | HA | 59.9° | 59.9° |
