UHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.51Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.54Å | 1.50Å | |
| C1 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.42Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 60.0° | 63.2° |
| N1 | C1 | C2 | 59.6° | 58.4° |
| N1 | C1 | C5 | 116.9° | 118.2° |
| C1 | N1 | H2 | 120.0° | 111.0° |
| N1 | C1 | H4 | 119.6° | 119.4° |
| N1 | C2 | C1 | 60.4° | 58.4° |
| N1 | C2 | C3 | 116.3° | 118.2° |
| C2 | N1 | H2 | 120.0° | 111.0° |
| N1 | C2 | H5 | 119.3° | 119.4° |
| C2 | C1 | C5 | 106.6° | 106.6° |
| C1 | C2 | C3 | 108.2° | 106.6° |
| C2 | C1 | H4 | 119.7° | 121.5° |
| C1 | C2 | H5 | 119.2° | 121.6° |
| C1 | C5 | C4 | 104.1° | 104.2° |
| C1 | C5 | C6 | 112.7° | 110.5° |
| C5 | C1 | H4 | 119.2° | 118.0° |
| C1 | C5 | H11 | 108.5° | 110.5° |
| C2 | C3 | O1 | 103.3° | 110.5° |
| C2 | C3 | C4 | 104.3° | 104.2° |
| C3 | C2 | H5 | 119.1° | 118.0° |
| C2 | C3 | H7 | 109.2° | 110.5° |
| O1 | C3 | C4 | 120.0° | 110.5° |
| O1 | C3 | H7 | 110.4° | 110.4° |
| C3 | O1 | H8 | 109.5° | 114.1° |
| C3 | C4 | O2 | 112.5° | 110.7° |
| C3 | C4 | C5 | 103.4° | 102.7° |
| C4 | C3 | H7 | 108.9° | 110.6° |
| C3 | C4 | H9 | 109.3° | 110.8° |
| O2 | C4 | C5 | 111.2° | 110.8° |
| O2 | C4 | H9 | 110.9° | 110.7° |
| C4 | O2 | H10 | 109.5° | 114.0° |
| C4 | C5 | C6 | 114.4° | 110.4° |
| C5 | C4 | H9 | 109.2° | 111.0° |
| C4 | C5 | H11 | 108.4° | 110.5° |
| C5 | C6 | O3 | 114.9° | 109.5° |
| C6 | C5 | H11 | 108.6° | 110.5° |
| C5 | C6 | H12 | 108.1° | 109.5° |
| C5 | C6 | H13 | 108.1° | 109.5° |
| O3 | C6 | H12 | 108.1° | 109.4° |
| O3 | C6 | H13 | 108.1° | 109.5° |
| C6 | O3 | H14 | 109.5° | 114.0° |
| H12 | C6 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H2 | 109.5° | 103.6° |
| N1 | C1 | C2 | C5 | 111.9° | 113.3° |
| N1 | C1 | C2 | H4 | 109.0° | 107.4° |
| N1 | C1 | C5 | H4 | 156.8° | 156.4° |
| C1 | N1 | C2 | C3 | 96.8° | 92.9° |
| N1 | C1 | C5 | C4 | 40.8° | 38.9° |
| N1 | C1 | C5 | C6 | 83.8° | 79.7° |
| C1 | N1 | C2 | H5 | 108.9° | 111.0° |
| N1 | C1 | C5 | H11 | 156.0° | 157.6° |
| N1 | C2 | C3 | H5 | 154.3° | 156.4° |
| N1 | C2 | C3 | O1 | 81.7° | 79.8° |
| N1 | C2 | C3 | C4 | 44.5° | 38.9° |
| N1 | C2 | C3 | H7 | 160.8° | 157.8° |
| C2 | C1 | C5 | H4 | 139.3° | 141.0° |
| C1 | C2 | C3 | H5 | 140.4° | 141.0° |
| C1 | C2 | C3 | O1 | 147.0° | 142.3° |
| C1 | C2 | C3 | C4 | 20.8° | 23.6° |
| C2 | C1 | C5 | C4 | 23.0° | 23.6° |
| C2 | C1 | C5 | C6 | 147.6° | 142.3° |
| C1 | C2 | C3 | H7 | 95.5° | 95.2° |
| C2 | C1 | C5 | H11 | 92.2° | 95.1° |
| C5 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C5 | C4 | C3 | 35.5° | 38.0° |
| C1 | C5 | C4 | O2 | 156.5° | 156.2° |
| C1 | C5 | C4 | C6 | 123.4° | 118.7° |
| C1 | C5 | C4 | H11 | 115.3° | 118.7° |
| C1 | C5 | C6 | H11 | 120.2° | 122.7° |
| C1 | C5 | C6 | O3 | 64.5° | 175.0° |
| C5 | C1 | N1 | H2 | 15.3° | 10.7° |
| C5 | C1 | C2 | H5 | 138.9° | 139.3° |
| C1 | C5 | C4 | H9 | 80.7° | 80.4° |
| C1 | C5 | C6 | H12 | 174.8° | 55.0° |
| C1 | C5 | C6 | H13 | 56.4° | 64.9° |
| C2 | C3 | O1 | C4 | 115.5° | 114.8° |
| C2 | C3 | O1 | H7 | 116.7° | 122.5° |
| C2 | C3 | C4 | H7 | 116.5° | 118.7° |
| C2 | C3 | C4 | O2 | 154.8° | 156.2° |
| C2 | C3 | C4 | C5 | 34.7° | 38.0° |
| C3 | C2 | N1 | H2 | 12.7° | 10.8° |
| C3 | C2 | C1 | H4 | 140.5° | 139.3° |
| C2 | C3 | O1 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H9 | 81.5° | 80.6° |
| O1 | C3 | C4 | H7 | 128.6° | 122.6° |
| O1 | C3 | C4 | O2 | 90.3° | 85.1° |
| O1 | C3 | C4 | C5 | 149.6° | 156.6° |
| O1 | C3 | C2 | H5 | 72.6° | 76.7° |
| O1 | C3 | C4 | H9 | 33.4° | 38.1° |
| C3 | C4 | O2 | C5 | 115.5° | 113.3° |
| C3 | C4 | O2 | H9 | 122.8° | 123.2° |
| C3 | C4 | C5 | H9 | 116.2° | 118.4° |
| C3 | C4 | C5 | C6 | 158.9° | 156.6° |
| C4 | C3 | C2 | H5 | 161.2° | 164.6° |
| C4 | C3 | O1 | H8 | 64.5° | 65.2° |
| C3 | C4 | O2 | H10 | 180.0° | 61.5° |
| C3 | C4 | C5 | H11 | 79.8° | 80.7° |
| O2 | C4 | C5 | H9 | 122.8° | 123.3° |
| O2 | C4 | C5 | C6 | 80.1° | 85.1° |
| O2 | C4 | C3 | H7 | 38.2° | 37.5° |
| O2 | C4 | C5 | H11 | 41.2° | 37.5° |
| C4 | C5 | C6 | H11 | 121.2° | 122.6° |
| C4 | C5 | C6 | O3 | 54.2° | 70.2° |
| C4 | C5 | C1 | H4 | 162.4° | 164.7° |
| C5 | C4 | C3 | H7 | 81.9° | 80.8° |
| C5 | C4 | O2 | H10 | 64.5° | 174.8° |
| C4 | C5 | C6 | H12 | 66.6° | 169.8° |
| C4 | C5 | C6 | H13 | 175.0° | 49.8° |
| C5 | C6 | O3 | H12 | 120.8° | 120.0° |
| C5 | C6 | O3 | H13 | 120.8° | 120.0° |
| C6 | C5 | C1 | H4 | 73.1° | 76.7° |
| C6 | C5 | C4 | H9 | 42.7° | 38.2° |
| C5 | C6 | H12 | H13 | 117.5° | 120.0° |
| C5 | C6 | O3 | H14 | 180.0° | 180.0° |
| O3 | C6 | C5 | H11 | 175.3° | 52.3° |
| O3 | C6 | H12 | H13 | 117.6° | 120.0° |
| H2 | N1 | C1 | H4 | 141.4° | 145.3° |
| H2 | N1 | C2 | H5 | 141.6° | 145.3° |
| H4 | C1 | C2 | H5 | 0.2° | 0.0° |
| H4 | C1 | C5 | H11 | 47.2° | 46.0° |
| H5 | C2 | C3 | H7 | 44.9° | 45.8° |
| H7 | C3 | O1 | H8 | 63.4° | 57.5° |
| H7 | C3 | C4 | H9 | 161.9° | 160.7° |
| H9 | C4 | O2 | H10 | 57.3° | 61.7° |
| H9 | C4 | C5 | H11 | 164.0° | 160.8° |
| H11 | C5 | C6 | H12 | 54.6° | 67.6° |
| H11 | C5 | C6 | H13 | 63.8° | 172.4° |
| H12 | C6 | O3 | H14 | 59.2° | 60.0° |
| H13 | C6 | O3 | H14 | 59.2° | 60.0° |
