UUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| N1 | H15 | sing | 1.01Å | 1.00Å | |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C8 | C2 | 110.0° | 109.4° |
| O8 | C8 | H8 | 109.3° | 109.5° |
| O8 | C8 | H9 | 109.3° | 109.5° |
| C8 | O8 | H10 | 109.5° | 114.0° |
| C8 | C2 | C3 | 110.9° | 109.5° |
| C8 | C2 | C1 | 108.9° | 109.5° |
| C8 | C2 | H2 | 108.3° | 109.5° |
| C2 | C8 | H8 | 109.3° | 109.5° |
| C2 | C8 | H9 | 109.3° | 109.5° |
| C3 | C2 | C1 | 112.2° | 109.4° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C2 | C3 | N1 | 109.6° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H3 | 107.0° | 109.4° |
| C2 | C1 | C6 | 110.3° | 109.5° |
| C2 | C1 | O1 | 110.4° | 109.5° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C4 | C3 | N1 | 111.5° | 109.5° |
| C3 | C4 | C5 | 109.9° | 109.4° |
| C4 | C3 | H3 | 107.3° | 109.4° |
| C3 | C4 | H4 | 111.5° | 109.5° |
| C3 | C4 | O2 | 108.0° | 109.5° |
| N1 | C3 | H3 | 107.5° | 109.5° |
| C3 | N1 | H14 | 109.5° | 111.0° |
| C3 | N1 | H15 | 109.5° | 111.1° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C4 | C5 | O5 | 109.3° | 109.4° |
| C5 | C4 | H4 | 111.2° | 109.5° |
| C4 | C5 | H6 | 108.3° | 109.5° |
| C5 | C4 | O2 | 103.5° | 109.5° |
| C6 | C1 | O1 | 111.7° | 109.5° |
| C1 | C6 | C5 | 109.2° | 109.5° |
| C1 | C6 | O6 | 110.9° | 109.5° |
| C6 | C1 | H1 | 107.8° | 109.5° |
| C1 | C6 | H7 | 108.8° | 109.5° |
| O1 | C1 | H1 | 108.9° | 109.4° |
| C1 | O1 | H11 | 109.5° | 114.0° |
| C5 | C6 | O6 | 110.1° | 109.4° |
| C6 | C5 | O5 | 111.1° | 109.5° |
| C6 | C5 | H6 | 107.9° | 109.5° |
| C5 | C6 | H7 | 108.2° | 109.4° |
| O6 | C6 | H7 | 109.5° | 109.5° |
| C6 | O6 | H12 | 109.5° | 114.0° |
| O5 | C5 | H6 | 109.3° | 109.5° |
| C5 | O5 | H13 | 109.5° | 114.0° |
| H4 | C4 | O2 | 112.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H14 | N1 | H15 | 109.4° | 111.0° |
| C4 | O2 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C8 | C2 | H8 | 120.1° | 120.0° |
| O8 | C8 | C2 | H9 | 120.1° | 120.0° |
| O8 | C8 | C2 | C3 | 166.1° | 175.0° |
| O8 | C8 | C2 | C1 | 69.9° | 65.0° |
| O8 | C8 | C2 | H2 | 47.7° | 55.0° |
| O8 | C8 | H8 | H9 | 119.7° | 120.0° |
| C8 | C2 | C3 | C1 | 122.1° | 120.0° |
| C8 | C2 | C3 | H2 | 118.6° | 120.0° |
| C8 | C2 | C1 | H2 | 117.6° | 120.0° |
| C8 | C2 | C3 | C4 | 173.3° | 180.0° |
| C8 | C2 | C3 | N1 | 47.9° | 60.0° |
| C8 | C2 | C1 | C6 | 177.7° | NaN° |
| C8 | C2 | C1 | O1 | 53.8° | 60.0° |
| C8 | C2 | C1 | H1 | 64.9° | 60.0° |
| C8 | C2 | C3 | H3 | 68.4° | 60.0° |
| C2 | C8 | H8 | H9 | 119.8° | 120.0° |
| C2 | C8 | O8 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 119.2° | 120.0° |
| C2 | C3 | C4 | N1 | 124.5° | 120.0° |
| C2 | C3 | C4 | H3 | 118.1° | 119.9° |
| C2 | C3 | N1 | H3 | 115.9° | 120.0° |
| C2 | C3 | C4 | C5 | 51.7° | 60.0° |
| C3 | C2 | C1 | C6 | 54.5° | 60.0° |
| C3 | C2 | C1 | O1 | 69.4° | 60.0° |
| C3 | C2 | C1 | H1 | 171.9° | 180.0° |
| C2 | C3 | C4 | H4 | 175.4° | 180.0° |
| C3 | C2 | C8 | H8 | 46.0° | 65.0° |
| C3 | C2 | C8 | H9 | 73.8° | 55.0° |
| C2 | C3 | N1 | H14 | 180.0° | 180.0° |
| C2 | C3 | N1 | H15 | 60.0° | 56.0° |
| C2 | C3 | C4 | O2 | 60.6° | 60.0° |
| C1 | C2 | C3 | C4 | 51.3° | 60.0° |
| C1 | C2 | C3 | N1 | 74.2° | 60.0° |
| C2 | C1 | C6 | O1 | 123.2° | 120.1° |
| C2 | C1 | C6 | H1 | 117.2° | 120.0° |
| C2 | C1 | O1 | H1 | 117.9° | 120.0° |
| C2 | C1 | C6 | C5 | 59.0° | 60.0° |
| C2 | C1 | C6 | O6 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 169.5° | 180.0° |
| C2 | C1 | C6 | H7 | 58.9° | 59.9° |
| C1 | C2 | C8 | H8 | 170.0° | 54.9° |
| C1 | C2 | C8 | H9 | 50.2° | 175.0° |
| C2 | C1 | O1 | H11 | 180.0° | 180.0° |
| C4 | C3 | N1 | H3 | 117.4° | 120.0° |
| C3 | C4 | C5 | H4 | 123.9° | 120.0° |
| C3 | C4 | C5 | O2 | 115.2° | 120.0° |
| C3 | C4 | C5 | C6 | 56.4° | 60.0° |
| C3 | C4 | C5 | O5 | 179.3° | 180.0° |
| C4 | C3 | C2 | H2 | 68.1° | 59.9° |
| C3 | C4 | H4 | O2 | 121.5° | 120.0° |
| C3 | C4 | C5 | H6 | 61.8° | 60.0° |
| C4 | C3 | N1 | H14 | 53.3° | 60.0° |
| C4 | C3 | N1 | H15 | 173.3° | 176.0° |
| C3 | C4 | O2 | H5 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 72.8° | 60.0° |
| N1 | C3 | C2 | H2 | 166.5° | 180.0° |
| N1 | C3 | C4 | H4 | 50.9° | 60.0° |
| C3 | N1 | H14 | H15 | 120.0° | 124.0° |
| N1 | C3 | C4 | O2 | 174.9° | 180.0° |
| C4 | C5 | C6 | C1 | 61.1° | 60.0° |
| C4 | C5 | C6 | O5 | 121.8° | 120.0° |
| C4 | C5 | C6 | H6 | 118.4° | 120.0° |
| C4 | C5 | C6 | O6 | 176.9° | 180.0° |
| C4 | C5 | O5 | H6 | 118.3° | 120.0° |
| C5 | C4 | C3 | H3 | 169.7° | 180.0° |
| C5 | C4 | H4 | O2 | 115.5° | 120.0° |
| C4 | C5 | C6 | H7 | 57.3° | 60.0° |
| C4 | C5 | O5 | H13 | 180.0° | 179.9° |
| C5 | C4 | O2 | H5 | 63.5° | 60.0° |
| C6 | C1 | O1 | H1 | 118.9° | 120.0° |
| C1 | C6 | C5 | O6 | 122.0° | 120.0° |
| C1 | C6 | C5 | H7 | 118.3° | 120.0° |
| C1 | C6 | O6 | H7 | 120.2° | 120.1° |
| C1 | C6 | C5 | O5 | 177.1° | 180.0° |
| C6 | C1 | C2 | H2 | 64.7° | 60.0° |
| C1 | C6 | C5 | H6 | 57.3° | 60.0° |
| C6 | C1 | O1 | H11 | 56.8° | 60.0° |
| C1 | C6 | O6 | H12 | 180.0° | 180.0° |
| O1 | C1 | C6 | C5 | 64.2° | 60.0° |
| O1 | C1 | C6 | O6 | 57.3° | 60.0° |
| O1 | C1 | C2 | H2 | 171.3° | 180.0° |
| O1 | C1 | C6 | H7 | 177.9° | 180.0° |
| C5 | C6 | O6 | H7 | 118.9° | 120.0° |
| C6 | C5 | O5 | H6 | 118.9° | 120.0° |
| C5 | C6 | C1 | H1 | 176.3° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | O6 | H12 | 59.0° | 60.0° |
| C6 | C5 | O5 | H13 | 57.2° | 60.0° |
| C6 | C5 | C4 | O2 | 58.8° | 60.0° |
| O6 | C6 | C5 | O5 | 55.1° | 60.0° |
| O6 | C6 | C1 | H1 | 62.3° | 60.0° |
| O6 | C6 | C5 | H6 | 64.6° | 60.0° |
| O5 | C5 | C4 | H4 | 56.8° | 60.0° |
| O5 | C5 | C6 | H7 | 64.5° | 60.0° |
| O5 | C5 | C4 | O2 | 64.1° | 60.0° |
| H1 | C1 | C2 | H2 | 52.7° | 60.1° |
| H1 | C1 | C6 | H7 | 58.3° | 60.1° |
| H1 | C1 | O1 | H11 | 62.1° | 60.0° |
| H2 | C2 | C3 | H3 | 50.2° | 60.0° |
| H2 | C2 | C8 | H8 | 72.4° | 175.0° |
| H2 | C2 | C8 | H9 | 167.8° | 65.0° |
| H3 | C3 | C4 | H4 | 66.5° | 60.0° |
| H3 | C3 | N1 | H14 | 64.1° | 60.0° |
| H3 | C3 | N1 | H15 | 55.9° | 64.0° |
| H3 | C3 | C4 | O2 | 57.5° | 60.0° |
| H4 | C4 | C5 | H6 | 62.1° | 60.0° |
| H4 | C4 | O2 | H5 | 56.6° | 60.0° |
| H6 | C5 | C6 | H7 | 175.7° | 180.0° |
| H6 | C5 | O5 | H13 | 61.7° | 60.1° |
| H6 | C5 | C4 | O2 | 176.9° | 180.0° |
| H7 | C6 | O6 | H12 | 59.9° | 60.0° |
| H8 | C8 | O8 | H10 | 59.9° | 60.0° |
| H9 | C8 | O8 | H10 | 59.9° | 60.0° |
