08U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.56Å | |
| C3 | C2 | sing | 1.55Å | 1.55Å | |
| C4 | O4 | sing | 1.45Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.48Å | |
| C2 | C1 | sing | 1.54Å | 1.56Å | |
| O4 | C1 | sing | 1.44Å | 1.43Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.51Å | 1.59Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O6 | doub | 1.21Å | 1.23Å | |
| 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 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | BR | sing | 1.97Å | 1.07Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 110.0° | 110.6° |
| O3 | C3 | C2 | 111.4° | 110.6° |
| O3 | C3 | H3 | 112.3° | 110.6° |
| C3 | O3 | H11 | 109.5° | 114.0° |
| C4 | C5 | O5 | 110.7° | 109.4° |
| C5 | C4 | C3 | 114.7° | 110.4° |
| C5 | C4 | O4 | 106.3° | 110.4° |
| C5 | C4 | H4 | 110.0° | 110.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C4 | C5 | H6 | 109.1° | 109.5° |
| O5 | C5 | H5 | 109.2° | 109.5° |
| O5 | C5 | H6 | 109.2° | 109.5° |
| C5 | O5 | H12 | 109.5° | 114.0° |
| C4 | C3 | C2 | 101.4° | 104.1° |
| C3 | C4 | O4 | 104.5° | 104.9° |
| C4 | C3 | H3 | 110.6° | 110.5° |
| C3 | C4 | H4 | 109.7° | 110.3° |
| C3 | C2 | O2 | 116.1° | 110.5° |
| C3 | C2 | C1 | 102.0° | 104.0° |
| C3 | C2 | H2 | 108.2° | 110.6° |
| C2 | C3 | H3 | 110.6° | 110.4° |
| C4 | O4 | C1 | 103.5° | 105.2° |
| O4 | C4 | H4 | 111.5° | 110.2° |
| O2 | C2 | C1 | 112.9° | 110.5° |
| O2 | C2 | H2 | 109.2° | 110.5° |
| C2 | O2 | H10 | 109.5° | 114.0° |
| C2 | C1 | O4 | 108.9° | 104.9° |
| C2 | C1 | N1 | 113.6° | 110.4° |
| C2 | C1 | H1 | 107.0° | 110.4° |
| C1 | C2 | H2 | 108.1° | 110.4° |
| O4 | C1 | N1 | 110.5° | 110.4° |
| O4 | C1 | H1 | 108.6° | 110.4° |
| C1 | N1 | C6 | 118.0° | 120.0° |
| N1 | C1 | H1 | 108.1° | 110.3° |
| C1 | N1 | H13 | 121.0° | 120.0° |
| C7 | C6 | N1 | 114.0° | 119.9° |
| C7 | C6 | O6 | 123.7° | 120.0° |
| C6 | C7 | BR | 109.5° | 109.4° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| N1 | C6 | O6 | 122.4° | 120.0° |
| C6 | N1 | H13 | 121.0° | 120.0° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| BR | C7 | H8 | 109.5° | 109.5° |
| BR | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | C5 | 86.2° | 98.5° |
| O3 | C3 | C4 | C2 | 118.0° | 118.8° |
| O3 | C3 | C4 | H3 | 124.6° | 122.7° |
| O3 | C3 | C2 | H3 | 125.7° | 122.6° |
| O3 | C3 | C4 | O4 | 157.8° | 142.6° |
| O3 | C3 | C2 | O2 | 101.0° | 122.6° |
| O3 | C3 | C2 | C1 | 135.9° | 118.7° |
| O3 | C3 | C2 | H2 | 22.1° | 0.1° |
| O3 | C3 | C4 | H4 | 38.2° | 23.9° |
| C4 | C5 | O5 | H5 | 120.2° | 120.0° |
| C4 | C5 | O5 | H6 | 120.2° | 120.0° |
| C5 | C4 | C3 | O4 | 116.0° | 118.9° |
| C5 | C4 | C3 | H4 | 124.4° | 122.4° |
| C5 | C4 | C3 | C2 | 155.8° | 142.8° |
| C5 | C4 | O4 | H4 | 119.8° | 122.4° |
| C5 | C4 | O4 | C1 | 166.7° | 159.2° |
| C5 | C4 | C3 | H3 | 38.4° | 24.3° |
| C4 | C5 | H5 | H6 | 119.4° | 120.0° |
| C4 | C5 | O5 | H12 | 180.0° | 180.0° |
| O5 | C5 | C4 | C3 | 64.4° | 175.0° |
| O5 | C5 | C4 | O4 | 50.6° | 69.5° |
| O5 | C5 | C4 | H4 | 171.4° | 52.7° |
| O5 | C5 | H5 | H6 | 119.4° | 120.0° |
| C4 | C3 | C2 | H3 | 117.3° | 118.6° |
| C3 | C4 | O4 | H4 | 118.4° | 118.7° |
| C4 | C3 | C2 | O2 | 142.0° | 118.6° |
| C4 | C3 | C2 | C1 | 18.9° | 0.0° |
| C3 | C4 | O4 | C1 | 44.9° | 40.3° |
| C4 | C3 | C2 | H2 | 94.9° | 118.6° |
| C3 | C4 | C5 | H5 | 55.8° | 65.0° |
| C3 | C4 | C5 | H6 | 175.5° | 55.0° |
| C4 | C3 | O3 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 39.8° | 23.8° |
| C3 | C2 | O2 | C1 | 117.2° | 114.6° |
| C3 | C2 | O2 | H2 | 122.5° | 122.8° |
| C3 | C2 | C1 | H2 | 113.9° | 118.7° |
| C3 | C2 | C1 | O4 | 6.8° | 24.0° |
| C3 | C2 | C1 | N1 | 130.4° | 142.8° |
| C3 | C2 | C1 | H1 | 110.4° | 94.9° |
| C2 | C3 | C4 | H4 | 79.8° | 94.9° |
| C3 | C2 | O2 | H10 | 180.0° | 176.1° |
| C2 | C3 | O3 | H11 | 68.4° | 65.3° |
| C4 | O4 | C1 | C2 | 32.3° | 40.4° |
| C4 | O4 | C1 | N1 | 157.8° | 159.3° |
| C4 | O4 | C1 | H1 | 83.8° | 78.6° |
| O4 | C4 | C3 | H3 | 77.6° | 94.7° |
| O4 | C4 | C5 | H5 | 170.8° | 50.5° |
| O4 | C4 | C5 | H6 | 69.6° | 170.5° |
| O2 | C2 | C1 | H2 | 120.9° | 122.6° |
| O2 | C2 | C1 | O4 | 118.4° | 94.7° |
| O2 | C2 | C1 | N1 | 5.2° | 24.2° |
| O2 | C2 | C1 | H1 | 124.3° | 146.4° |
| O2 | C2 | C3 | H3 | 24.7° | 0.0° |
| C2 | C1 | O4 | N1 | 125.4° | 118.9° |
| C2 | C1 | O4 | H1 | 116.2° | 118.9° |
| C2 | C1 | N1 | H1 | 118.5° | 122.3° |
| C2 | C1 | N1 | C6 | 91.2° | 141.5° |
| C1 | C2 | C3 | H3 | 98.4° | 118.6° |
| C1 | C2 | O2 | H10 | 62.7° | 61.5° |
| C2 | C1 | N1 | H13 | 88.8° | 38.5° |
| O4 | C1 | N1 | H1 | 118.7° | 122.2° |
| O4 | C1 | N1 | C6 | 146.1° | 102.9° |
| O4 | C1 | C2 | H2 | 120.7° | 142.7° |
| C1 | O4 | C4 | H4 | 73.5° | 78.4° |
| O4 | C1 | N1 | H13 | 33.9° | 77.1° |
| C1 | N1 | C6 | C7 | 2.8° | 180.0° |
| C1 | N1 | C6 | H13 | 180.0° | 180.0° |
| C1 | N1 | C6 | O6 | 176.3° | 0.0° |
| N1 | C1 | C2 | H2 | 115.7° | 98.4° |
| C7 | C6 | N1 | O6 | 179.1° | 180.0° |
| C6 | C7 | BR | H8 | 120.0° | 120.0° |
| C6 | C7 | BR | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C7 | C6 | N1 | H13 | 177.2° | 0.0° |
| C6 | N1 | C1 | H1 | 27.3° | 19.3° |
| N1 | C6 | C7 | BR | 0.9° | 180.0° |
| N1 | C6 | C7 | H8 | 120.9° | 60.0° |
| N1 | C6 | C7 | H9 | 119.1° | 60.1° |
| O6 | C6 | C7 | BR | 180.0° | 0.0° |
| O6 | C6 | C7 | H8 | 60.0° | 120.0° |
| O6 | C6 | C7 | H9 | 60.0° | 120.0° |
| O6 | C6 | N1 | H13 | 3.7° | 180.0° |
| H1 | C1 | C2 | H2 | 3.5° | 23.8° |
| H1 | C1 | N1 | H13 | 152.7° | 160.7° |
| H2 | C2 | C3 | H3 | 147.8° | 122.8° |
| H2 | C2 | O2 | H10 | 57.5° | 61.1° |
| H3 | C3 | C4 | H4 | 162.8° | 146.6° |
| H3 | C3 | O3 | H11 | 56.4° | 57.3° |
| H4 | C4 | C5 | H5 | 68.4° | 172.7° |
| H4 | C4 | C5 | H6 | 51.3° | 67.3° |
| H5 | C5 | O5 | H12 | 59.8° | 60.0° |
| H6 | C5 | O5 | H12 | 59.8° | 60.0° |
| BR | C7 | H8 | H9 | 120.0° | 120.0° |
