UMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.48Å | 1.48Å | |
| N1 | C5 | sing | 1.48Å | 1.47Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.55Å | 1.49Å | |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å | |
| N2 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 107.6° | 109.5° |
| O1 | C2 | C4 | 110.2° | 109.5° |
| O1 | C2 | C1 | 104.7° | 109.5° |
| C2 | O1 | H17 | 109.5° | 114.0° |
| C3 | C2 | C4 | 109.4° | 109.4° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.5° |
| C4 | C2 | C1 | 113.6° | 109.5° |
| C2 | C4 | N1 | 116.6° | 109.4° |
| C2 | C4 | H2 | 107.7° | 109.5° |
| C2 | C4 | H3 | 107.7° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C4 | N1 | C8 | 115.7° | 111.0° |
| C4 | N1 | C5 | 115.1° | 111.0° |
| N1 | C4 | H2 | 107.7° | 109.5° |
| N1 | C4 | H3 | 107.6° | 109.5° |
| C8 | N1 | C5 | 105.8° | 105.8° |
| N1 | C8 | C7 | 105.5° | 107.1° |
| N1 | C8 | H9 | 110.4° | 110.0° |
| N1 | C8 | H10 | 110.4° | 109.9° |
| N1 | C5 | C6 | 104.4° | 103.3° |
| N1 | C5 | H4 | 110.7° | 110.7° |
| N1 | C5 | H5 | 110.7° | 110.7° |
| C8 | C7 | C6 | 100.5° | 105.1° |
| C8 | C7 | N2 | 118.4° | 110.3° |
| C8 | C7 | H8 | 107.8° | 110.4° |
| C7 | C8 | H9 | 110.5° | 109.9° |
| C7 | C8 | H10 | 110.5° | 109.9° |
| C5 | C6 | C7 | 99.1° | 102.9° |
| C6 | C5 | H4 | 110.7° | 110.7° |
| C6 | C5 | H5 | 110.7° | 110.6° |
| C5 | C6 | H6 | 112.0° | 110.7° |
| C5 | C6 | H7 | 112.0° | 110.7° |
| C6 | C7 | N2 | 112.6° | 110.3° |
| C7 | C6 | H6 | 112.0° | 110.7° |
| C7 | C6 | H7 | 112.0° | 110.9° |
| C6 | C7 | H8 | 108.1° | 110.3° |
| N2 | C7 | H8 | 108.8° | 110.3° |
| C7 | N2 | H18 | 109.5° | 111.0° |
| C7 | N2 | H19 | 109.5° | 111.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 110.6° |
| H6 | C6 | H7 | 109.5° | 110.7° |
| H9 | C8 | H10 | 109.5° | 110.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H14 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H18 | N2 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 119.8° | 120.0° |
| O1 | C2 | C3 | C1 | 114.1° | 120.0° |
| O1 | C2 | C4 | C1 | 117.2° | 120.1° |
| O1 | C2 | C4 | N1 | 158.5° | 64.8° |
| O1 | C2 | C4 | H2 | 37.5° | 175.2° |
| O1 | C2 | C4 | H3 | 80.4° | 55.2° |
| O1 | C2 | C1 | H11 | 180.0° | 180.0° |
| O1 | C2 | C1 | H12 | 60.0° | 60.0° |
| O1 | C2 | C1 | H13 | 60.0° | 60.0° |
| O1 | C2 | C3 | H14 | 180.0° | 59.9° |
| O1 | C2 | C3 | H15 | 60.0° | 60.2° |
| O1 | C2 | C3 | H16 | 60.0° | 179.9° |
| C3 | C2 | C4 | C1 | 124.7° | 120.0° |
| C3 | C2 | C4 | N1 | 83.3° | 175.2° |
| C3 | C2 | C4 | H2 | 155.6° | 55.3° |
| C3 | C2 | C4 | H3 | 37.7° | 64.8° |
| C3 | C2 | C1 | H11 | 64.2° | 60.0° |
| C3 | C2 | C1 | H12 | 55.9° | 60.0° |
| C3 | C2 | C1 | H13 | 175.9° | 180.0° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | H14 | H16 | 120.0° | 120.0° |
| C2 | C3 | H15 | H16 | 120.0° | 120.0° |
| C3 | C2 | O1 | H17 | 180.0° | 60.0° |
| C2 | C4 | N1 | H2 | 121.1° | 120.0° |
| C2 | C4 | N1 | H3 | 121.0° | 120.0° |
| C2 | C4 | N1 | C8 | 161.7° | 163.6° |
| C2 | C4 | N1 | C5 | 74.4° | 79.0° |
| C2 | C4 | H2 | H3 | 116.8° | 120.0° |
| C4 | C2 | C1 | H11 | 59.7° | 59.9° |
| C4 | C2 | C1 | H12 | 179.7° | 180.0° |
| C4 | C2 | C1 | H13 | 60.3° | 60.1° |
| C4 | C2 | C3 | H14 | 60.2° | 60.1° |
| C4 | C2 | C3 | H15 | 59.7° | 179.9° |
| C4 | C2 | C3 | H16 | 179.8° | 59.9° |
| C4 | C2 | O1 | H17 | 60.8° | 180.0° |
| C1 | C2 | C4 | N1 | 41.4° | 55.3° |
| C1 | C2 | C4 | H2 | 79.7° | 64.7° |
| C1 | C2 | C4 | H3 | 162.4° | 175.2° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 66.0° | 179.9° |
| C1 | C2 | C3 | H15 | 174.1° | 59.9° |
| C1 | C2 | C3 | H16 | 54.1° | 60.1° |
| C1 | C2 | O1 | H17 | 61.8° | 60.0° |
| C4 | N1 | C8 | C5 | 128.7° | 120.5° |
| C4 | N1 | C8 | C7 | 127.9° | 145.8° |
| C4 | N1 | C5 | C6 | 158.3° | 159.7° |
| N1 | C4 | H2 | H3 | 116.7° | 120.0° |
| C4 | N1 | C5 | H4 | 82.5° | 81.8° |
| C4 | N1 | C5 | H5 | 39.2° | 41.2° |
| C4 | N1 | C8 | H9 | 8.5° | 26.5° |
| C4 | N1 | C8 | H10 | 112.7° | 94.8° |
| N1 | C8 | C7 | H9 | 119.4° | 119.4° |
| N1 | C8 | C7 | H10 | 119.4° | 119.4° |
| C8 | N1 | C5 | C6 | 29.3° | 39.2° |
| N1 | C8 | C7 | C6 | 29.5° | 1.2° |
| N1 | C8 | C7 | N2 | 152.5° | 117.7° |
| C8 | N1 | C4 | H2 | 77.3° | 43.6° |
| C8 | N1 | C4 | H3 | 40.6° | 76.4° |
| C8 | N1 | C5 | H4 | 148.5° | 157.7° |
| C8 | N1 | C5 | H5 | 89.9° | 79.2° |
| N1 | C8 | C7 | H8 | 83.5° | 120.2° |
| N1 | C8 | H9 | H10 | 121.8° | 121.2° |
| C5 | N1 | C8 | C7 | 0.8° | 25.3° |
| N1 | C5 | C6 | H4 | 119.2° | 118.5° |
| N1 | C5 | C6 | H5 | 119.2° | 118.5° |
| N1 | C5 | C6 | C7 | 47.5° | 37.4° |
| C5 | N1 | C4 | H2 | 46.7° | 161.0° |
| C5 | N1 | C4 | H3 | 164.6° | 41.0° |
| N1 | C5 | H4 | H5 | 122.4° | 123.1° |
| N1 | C5 | C6 | H6 | 70.8° | 80.9° |
| N1 | C5 | C6 | H7 | 165.8° | 155.9° |
| C5 | N1 | C8 | H9 | 120.1° | 94.0° |
| C5 | N1 | C8 | H10 | 118.6° | 144.7° |
| C8 | C7 | C6 | C5 | 46.0° | 21.9° |
| C8 | C7 | C6 | N2 | 127.0° | 118.9° |
| C8 | C7 | C6 | H8 | 112.8° | 119.0° |
| C8 | C7 | N2 | H8 | 123.4° | 122.2° |
| C8 | C7 | C6 | H6 | 72.3° | 96.4° |
| C8 | C7 | C6 | H7 | 164.3° | 140.3° |
| C7 | C8 | H9 | H10 | 121.8° | 121.1° |
| C8 | C7 | N2 | H18 | 180.0° | 177.1° |
| C8 | C7 | N2 | H19 | 60.0° | 58.9° |
| C5 | C6 | C7 | H6 | 118.3° | 118.3° |
| C5 | C6 | C7 | H7 | 118.3° | 118.4° |
| C5 | C6 | C7 | N2 | 173.0° | 140.9° |
| C6 | C5 | H4 | H5 | 122.3° | 123.0° |
| C5 | C6 | H6 | H7 | 124.8° | 123.2° |
| C5 | C6 | C7 | H8 | 66.8° | 97.1° |
| C6 | C7 | N2 | H8 | 119.8° | 122.1° |
| C7 | C6 | C5 | H4 | 166.7° | 155.9° |
| C7 | C6 | C5 | H5 | 71.7° | 81.1° |
| C7 | C6 | H6 | H7 | 124.8° | 123.4° |
| C6 | C7 | C8 | H9 | 148.9° | 118.2° |
| C6 | C7 | C8 | H10 | 89.9° | 120.6° |
| C6 | C7 | N2 | H18 | 63.2° | 61.4° |
| C6 | C7 | N2 | H19 | 176.8° | 174.6° |
| N2 | C7 | C6 | H6 | 54.7° | 22.6° |
| N2 | C7 | C6 | H7 | 68.7° | 100.7° |
| N2 | C7 | C8 | H9 | 88.1° | 122.9° |
| N2 | C7 | C8 | H10 | 33.2° | 1.7° |
| C7 | N2 | H18 | H19 | 120.0° | 124.0° |
| H4 | C5 | C6 | H6 | 48.4° | 37.6° |
| H4 | C5 | C6 | H7 | 75.0° | 85.6° |
| H5 | C5 | C6 | H6 | 170.0° | 160.6° |
| H5 | C5 | C6 | H7 | 46.6° | 37.4° |
| H6 | C6 | C7 | H8 | 174.9° | 144.6° |
| H7 | C6 | C7 | H8 | 51.5° | 21.3° |
| H8 | C7 | C8 | H9 | 35.9° | 0.8° |
| H8 | C7 | C8 | H10 | 157.1° | 120.4° |
| H8 | C7 | N2 | H18 | 56.6° | 60.7° |
| H8 | C7 | N2 | H19 | 63.4° | 63.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | H15 | H16 | 120.0° | 119.9° |
