UI5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.54Å | 1.56Å | |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.42Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.6° | 110.0° |
| N1 | C1 | C5 | 113.7° | 110.1° |
| N1 | C1 | H4 | 108.2° | 110.1° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | C5 | 107.0° | 106.6° |
| C1 | C2 | C3 | 103.4° | 106.6° |
| C2 | C1 | H4 | 107.4° | 110.0° |
| C1 | C2 | H6 | 110.9° | 110.0° |
| C1 | C2 | H5 | 111.0° | 110.1° |
| C1 | C5 | C4 | 103.7° | 104.3° |
| C1 | C5 | C6 | 116.2° | 110.5° |
| C1 | C5 | H11 | 107.3° | 110.5° |
| C5 | C1 | H4 | 107.7° | 110.1° |
| C2 | C3 | O1 | 115.4° | 110.5° |
| C2 | C3 | C4 | 109.4° | 104.3° |
| C3 | C2 | H6 | 111.0° | 110.0° |
| C3 | C2 | H5 | 111.0° | 110.0° |
| C2 | C3 | H7 | 107.9° | 110.5° |
| O1 | C3 | C4 | 106.7° | 110.5° |
| O1 | C3 | H7 | 109.3° | 110.4° |
| C3 | O1 | H8 | 109.5° | 114.0° |
| C3 | C4 | O2 | 107.8° | 110.8° |
| C3 | C4 | C5 | 103.8° | 102.7° |
| C4 | C3 | H7 | 108.0° | 110.5° |
| C3 | C4 | H9 | 110.0° | 110.8° |
| O2 | C4 | C5 | 113.3° | 110.9° |
| O2 | C4 | H9 | 111.6° | 110.7° |
| C4 | O2 | H10 | 109.5° | 114.0° |
| C4 | C5 | C6 | 114.3° | 110.5° |
| C4 | C5 | H11 | 107.4° | 110.5° |
| C5 | C4 | H9 | 110.0° | 110.8° |
| C5 | C6 | O3 | 111.7° | 109.5° |
| C5 | C6 | H12 | 108.9° | 109.5° |
| C5 | C6 | H13 | 108.9° | 109.5° |
| C6 | C5 | H11 | 107.5° | 110.4° |
| O3 | C6 | H12 | 108.9° | 109.5° |
| O3 | C6 | H13 | 108.9° | 109.5° |
| C6 | O3 | H14 | 109.5° | 114.0° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 110.1° |
| H1 | N1 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C5 | 125.6° | 119.3° |
| N1 | C1 | C2 | H4 | 119.0° | 121.4° |
| N1 | C1 | C5 | H4 | 119.9° | 121.5° |
| N1 | C1 | C2 | C3 | 108.8° | 119.3° |
| N1 | C1 | C5 | C4 | 92.1° | 95.7° |
| N1 | C1 | C5 | C6 | 34.1° | 23.0° |
| N1 | C1 | C5 | H11 | 154.4° | 145.5° |
| N1 | C1 | C2 | H6 | 10.2° | 0.1° |
| N1 | C1 | C2 | H5 | 132.2° | 121.4° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| C2 | C1 | C5 | H4 | 115.2° | 119.2° |
| C1 | C2 | C3 | H6 | 119.0° | 119.2° |
| C1 | C2 | C3 | H5 | 119.1° | 119.3° |
| C1 | C2 | C3 | O1 | 125.8° | 142.3° |
| C1 | C2 | C3 | C4 | 5.5° | 23.5° |
| C2 | C1 | C5 | C4 | 32.8° | 23.6° |
| C2 | C1 | C5 | C6 | 159.0° | 142.3° |
| C2 | C1 | C5 | H11 | 80.7° | 95.2° |
| C1 | C2 | H6 | H5 | 122.8° | 121.5° |
| C1 | C2 | C3 | H7 | 111.7° | 95.2° |
| C2 | C1 | N1 | H1 | 180.0° | 61.4° |
| C2 | C1 | N1 | H2 | 60.0° | 62.5° |
| C5 | C1 | C2 | C3 | 16.8° | 0.0° |
| C1 | C5 | C4 | C3 | 35.1° | 37.8° |
| C1 | C5 | C4 | O2 | 151.8° | 156.2° |
| C1 | C5 | C4 | C6 | 127.4° | 118.7° |
| C1 | C5 | C4 | H11 | 113.4° | 118.8° |
| C1 | C5 | C6 | H11 | 120.1° | 122.5° |
| C1 | C5 | C6 | O3 | 64.8° | 176.8° |
| C1 | C5 | C6 | H12 | 174.9° | 56.8° |
| C1 | C5 | C6 | H13 | 55.6° | 63.2° |
| C5 | C1 | C2 | H6 | 135.8° | 119.2° |
| C5 | C1 | C2 | H5 | 102.2° | 119.3° |
| C1 | C5 | C4 | H9 | 82.5° | 80.5° |
| C5 | C1 | N1 | H1 | 58.1° | 178.6° |
| C5 | C1 | N1 | H2 | 178.1° | 54.7° |
| C2 | C3 | O1 | C4 | 121.7° | 114.9° |
| C2 | C3 | O1 | H7 | 121.7° | 122.5° |
| C2 | C3 | C4 | H7 | 117.1° | 118.7° |
| C2 | C3 | C4 | O2 | 146.1° | 156.2° |
| C2 | C3 | C4 | C5 | 25.6° | 37.8° |
| C3 | C2 | C1 | H4 | 132.2° | 119.3° |
| C3 | C2 | H6 | H5 | 122.8° | 121.4° |
| C2 | C3 | C4 | H9 | 92.0° | 80.5° |
| C2 | C3 | O1 | H8 | 180.0° | 61.4° |
| O1 | C3 | C4 | H7 | 117.4° | 122.5° |
| O1 | C3 | C4 | O2 | 88.5° | 85.0° |
| O1 | C3 | C4 | C5 | 151.1° | 156.5° |
| O1 | C3 | C2 | H6 | 6.8° | 23.0° |
| O1 | C3 | C2 | H5 | 115.2° | 98.4° |
| O1 | C3 | C4 | H9 | 33.4° | 38.2° |
| C3 | C4 | O2 | C5 | 114.3° | 113.3° |
| C3 | C4 | O2 | H9 | 120.9° | 123.3° |
| C3 | C4 | C5 | H9 | 117.7° | 118.3° |
| C3 | C4 | C5 | C6 | 162.6° | 156.5° |
| C3 | C4 | C5 | H11 | 78.2° | 81.0° |
| C4 | C3 | C2 | H6 | 113.5° | 95.7° |
| C4 | C3 | C2 | H5 | 124.5° | 142.8° |
| C3 | C4 | O2 | H10 | 180.0° | 61.5° |
| C4 | C3 | O1 | H8 | 58.3° | 176.3° |
| O2 | C4 | C5 | H9 | 125.7° | 123.3° |
| O2 | C4 | C5 | C6 | 80.8° | 85.1° |
| O2 | C4 | C5 | H11 | 38.4° | 37.4° |
| O2 | C4 | C3 | H7 | 28.9° | 37.5° |
| C4 | C5 | C6 | H11 | 119.1° | 122.6° |
| C4 | C5 | C6 | O3 | 56.0° | 68.2° |
| C4 | C5 | C6 | H12 | 64.3° | 171.8° |
| C4 | C5 | C6 | H13 | 176.3° | 51.8° |
| C4 | C5 | C1 | H4 | 148.0° | 142.8° |
| C5 | C4 | C3 | H7 | 91.5° | 81.0° |
| C5 | C4 | O2 | H10 | 65.7° | 174.8° |
| C5 | C6 | O3 | H12 | 120.3° | 120.0° |
| C5 | C6 | O3 | H13 | 120.3° | 120.0° |
| C5 | C6 | H12 | H13 | 119.0° | 120.0° |
| C6 | C5 | C1 | H4 | 85.7° | 98.4° |
| C5 | C6 | O3 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | H9 | 44.9° | 38.2° |
| O3 | C6 | H12 | H13 | 119.0° | 120.0° |
| O3 | C6 | C5 | H11 | 175.1° | 54.3° |
| H12 | C6 | C5 | H11 | 54.8° | 65.7° |
| H12 | C6 | O3 | H14 | 59.7° | 60.0° |
| H13 | C6 | C5 | H11 | 64.6° | 174.3° |
| H13 | C6 | O3 | H14 | 59.7° | 60.0° |
| H11 | C5 | C1 | H4 | 34.5° | 24.0° |
| H11 | C5 | C4 | H9 | 164.1° | 160.7° |
| H4 | C1 | C2 | H6 | 108.8° | 121.5° |
| H4 | C1 | C2 | H5 | 13.2° | 0.0° |
| H4 | C1 | N1 | H1 | 61.4° | 59.9° |
| H4 | C1 | N1 | H2 | 58.6° | 176.1° |
| H6 | C2 | C3 | H7 | 129.3° | 145.5° |
| H5 | C2 | C3 | H7 | 7.3° | 24.1° |
| H7 | C3 | C4 | H9 | 150.9° | 160.7° |
| H7 | C3 | O1 | H8 | 58.2° | 61.1° |
| H9 | C4 | O2 | H10 | 59.1° | 61.8° |
