DUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.22Å | 1.24Å | |
| O2 | C3 | doub | 1.22Å | 1.22Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.35Å | 1.38Å | |
| C3 | N | sing | 1.35Å | 1.38Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| O7 | S | doub | 1.42Å | 1.42Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | C | sing | 1.54Å | 1.52Å | |
| N | C2 | sing | 1.46Å | 1.48Å | |
| N | C6 | sing | 1.37Å | 1.39Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | |
| S | O4 | sing | 1.52Å | 1.59Å | |
| S | O5 | doub | 1.42Å | 1.39Å | |
| S | O6 | sing | 1.52Å | 1.53Å | |
| C2 | O3 | sing | 1.44Å | 1.42Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C | C7 | sing | 1.54Å | 1.53Å | |
| O4 | C8 | sing | 1.43Å | 1.46Å | |
| O3 | C7 | sing | 1.44Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | N1 | 119.5° | 120.3° |
| O1 | C4 | C5 | 126.0° | 120.3° |
| O2 | C3 | N1 | 122.0° | 119.5° |
| O2 | C3 | N | 123.0° | 119.5° |
| C3 | N1 | C4 | 127.4° | 120.3° |
| N1 | C3 | N | 115.1° | 121.0° |
| C3 | N1 | H11 | 116.3° | 119.8° |
| N1 | C4 | C5 | 114.5° | 119.4° |
| C4 | N1 | H11 | 116.3° | 119.9° |
| C3 | N | C2 | 115.9° | 119.7° |
| C3 | N | C6 | 121.3° | 120.6° |
| C4 | C5 | C6 | 119.7° | 119.2° |
| C4 | C5 | H10 | 120.1° | 120.4° |
| O7 | S | O4 | 105.5° | 106.4° |
| O7 | S | O5 | 126.1° | 123.2° |
| O7 | S | O6 | 108.1° | 106.4° |
| C2 | C1 | C | 103.8° | 104.1° |
| C1 | C2 | N | 113.2° | 110.5° |
| C1 | C2 | O3 | 107.6° | 104.8° |
| C1 | C2 | H6 | 108.6° | 110.4° |
| C2 | C1 | H7 | 110.8° | 110.5° |
| C2 | C1 | H8 | 110.9° | 110.5° |
| C1 | C | O | 110.8° | 110.5° |
| C1 | C | C7 | 102.9° | 104.0° |
| C1 | C | H4 | 110.4° | 110.6° |
| C | C1 | H7 | 110.9° | 110.5° |
| C | C1 | H8 | 110.9° | 110.6° |
| C2 | N | C6 | 122.7° | 119.7° |
| N | C2 | O3 | 108.1° | 110.4° |
| N | C2 | H6 | 109.2° | 110.3° |
| N | C6 | C5 | 121.9° | 119.7° |
| N | C6 | H9 | 119.0° | 120.1° |
| C5 | C6 | H9 | 119.0° | 120.2° |
| C6 | C5 | H10 | 120.1° | 120.5° |
| O4 | S | O5 | 106.0° | 106.4° |
| O4 | S | O6 | 100.3° | 107.3° |
| S | O4 | C8 | 124.5° | 114.0° |
| O5 | S | O6 | 107.9° | 106.4° |
| S | O6 | H12 | 109.5° | 114.0° |
| C2 | O3 | C7 | 110.2° | 105.3° |
| O3 | C2 | H6 | 110.1° | 110.3° |
| O | C | C7 | 110.6° | 110.5° |
| O | C | H4 | 111.7° | 110.5° |
| C | O | H5 | 109.5° | 114.0° |
| C | C7 | O3 | 106.1° | 104.9° |
| C | C7 | C8 | 116.0° | 110.4° |
| C | C7 | H3 | 107.7° | 110.4° |
| C7 | C | H4 | 110.2° | 110.5° |
| O4 | C8 | C7 | 108.8° | 109.5° |
| O4 | C8 | H1 | 109.6° | 109.5° |
| O4 | C8 | H2 | 109.6° | 109.4° |
| O3 | C7 | C8 | 110.3° | 110.4° |
| O3 | C7 | H3 | 108.7° | 110.4° |
| C7 | C8 | H1 | 109.6° | 109.5° |
| C7 | C8 | H2 | 109.6° | 109.5° |
| C8 | C7 | H3 | 107.8° | 110.3° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | N1 | C3 | 179.6° | 179.7° |
| O1 | C4 | N1 | C5 | 179.5° | 179.9° |
| O1 | C4 | C5 | C6 | 178.3° | 180.0° |
| O1 | C4 | C5 | H10 | 1.6° | 0.1° |
| O1 | C4 | N1 | H11 | 0.3° | 0.2° |
| O2 | C3 | N1 | N | 179.7° | 179.5° |
| O2 | C3 | N1 | C4 | 178.1° | 180.0° |
| O2 | C3 | N | C2 | 6.7° | 0.2° |
| O2 | C3 | N | C6 | 177.2° | 180.0° |
| O2 | C3 | N1 | H11 | 1.9° | 0.4° |
| C3 | N1 | C4 | H11 | 180.0° | 179.5° |
| C3 | N1 | C4 | C5 | 0.1° | 0.2° |
| N1 | C3 | N | C2 | 173.0° | 179.8° |
| N1 | C3 | N | C6 | 3.1° | 0.5° |
| C4 | N1 | C3 | N | 2.2° | 0.5° |
| N1 | C4 | C5 | C6 | 1.1° | 0.1° |
| N1 | C4 | C5 | H10 | 178.9° | 180.0° |
| C3 | N | C2 | C1 | 69.0° | 62.2° |
| C3 | N | C2 | C6 | 176.0° | 179.7° |
| C3 | N | C6 | C5 | 2.1° | 0.2° |
| C3 | N | C2 | O3 | 171.8° | 53.3° |
| C3 | N | C2 | H6 | 52.1° | 175.5° |
| C3 | N | C6 | H9 | 177.9° | 179.7° |
| N | C3 | N1 | H11 | 177.8° | 180.0° |
| C4 | C5 | C6 | N | 0.2° | 0.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | H9 | 179.8° | 180.0° |
| C5 | C4 | N1 | H11 | 179.8° | 179.7° |
| O7 | S | O4 | O5 | 135.6° | 132.9° |
| O7 | S | O4 | O6 | 112.2° | 113.5° |
| O7 | S | O5 | O6 | 129.7° | 122.9° |
| O7 | S | O4 | C8 | 176.7° | 38.6° |
| O7 | S | O6 | H12 | 139.1° | 66.5° |
| C2 | C1 | C | H7 | 119.1° | 118.7° |
| C2 | C1 | C | H8 | 119.1° | 118.6° |
| C1 | C2 | N | O3 | 119.1° | 115.4° |
| C1 | C2 | N | H6 | 121.1° | 122.3° |
| C1 | C2 | N | C6 | 107.0° | 118.1° |
| C1 | C2 | O3 | H6 | 118.2° | 118.8° |
| C2 | C1 | C | O | 89.2° | 118.6° |
| C2 | C1 | C | C7 | 29.0° | 0.1° |
| C1 | C2 | O3 | C7 | 1.0° | 40.4° |
| C2 | C1 | C | H4 | 146.6° | 118.8° |
| C2 | C1 | H7 | H8 | 122.6° | 122.6° |
| C | C1 | C2 | N | 138.9° | 142.9° |
| C | C1 | C2 | O3 | 19.5° | 24.0° |
| C1 | C | O | C7 | 113.4° | 114.6° |
| C1 | C | O | H4 | 123.4° | 122.8° |
| C1 | C | C7 | H4 | 117.7° | 118.8° |
| C1 | C | C7 | O3 | 29.2° | 23.9° |
| C1 | C | C7 | C8 | 93.6° | 142.8° |
| C1 | C | C7 | H3 | 145.5° | 95.0° |
| C1 | C | O | H5 | 180.0° | 65.4° |
| C | C1 | C2 | H6 | 99.7° | 94.8° |
| C | C1 | H7 | H8 | 122.6° | 122.7° |
| C2 | N | C6 | C5 | 173.8° | 179.9° |
| N | C2 | O3 | H6 | 119.2° | 122.2° |
| N | C2 | O3 | C7 | 123.7° | 159.4° |
| N | C2 | C1 | H7 | 102.0° | 24.2° |
| N | C2 | C1 | H8 | 19.7° | 98.4° |
| C2 | N | C6 | H9 | 6.2° | 0.0° |
| N | C6 | C5 | H9 | 180.0° | 180.0° |
| C6 | N | C2 | O3 | 12.1° | 126.4° |
| C6 | N | C2 | H6 | 131.9° | 4.2° |
| N | C6 | C5 | H10 | 179.8° | 180.0° |
| O4 | S | O5 | O6 | 106.8° | 114.2° |
| S | O4 | C8 | C7 | 174.1° | 180.0° |
| S | O4 | C8 | H1 | 66.0° | 59.9° |
| S | O4 | C8 | H2 | 54.2° | 60.1° |
| O4 | S | O6 | H12 | 110.7° | 180.0° |
| O5 | S | O4 | C8 | 41.0° | 171.5° |
| O5 | S | O6 | H12 | 0.0° | 66.4° |
| O6 | S | O4 | C8 | 71.2° | 74.9° |
| C2 | O3 | C7 | C | 17.9° | 40.5° |
| C2 | O3 | C7 | C8 | 108.5° | 159.3° |
| C2 | O3 | C7 | H3 | 133.5° | 78.4° |
| O3 | C2 | C1 | H7 | 138.5° | 94.7° |
| O3 | C2 | C1 | H8 | 99.7° | 142.7° |
| O | C | C7 | H4 | 124.0° | 122.6° |
| O | C | C7 | O3 | 89.1° | 142.5° |
| O | C | C7 | C8 | 148.0° | 98.6° |
| O | C | C7 | H3 | 27.2° | 23.6° |
| O | C | C1 | H7 | 29.8° | 122.7° |
| O | C | C1 | H8 | 151.6° | 0.0° |
| C | C7 | C8 | O4 | 52.7° | 176.5° |
| C | C7 | O3 | C8 | 126.4° | 118.9° |
| C | C7 | O3 | H3 | 115.6° | 118.9° |
| C | C7 | C8 | H3 | 120.8° | 122.2° |
| C | C7 | C8 | H1 | 67.2° | 63.4° |
| C | C7 | C8 | H2 | 172.6° | 56.6° |
| C7 | C | O | H5 | 66.6° | 180.0° |
| C7 | C | C1 | H7 | 148.1° | 118.6° |
| C7 | C | C1 | H8 | 90.1° | 118.7° |
| O4 | C8 | C7 | O3 | 67.9° | 68.0° |
| O4 | C8 | C7 | H1 | 119.9° | 120.1° |
| O4 | C8 | C7 | H2 | 119.9° | 119.9° |
| O4 | C8 | H1 | H2 | 120.3° | 120.0° |
| O4 | C8 | C7 | H3 | 173.5° | 54.3° |
| O3 | C7 | C8 | H3 | 118.6° | 122.2° |
| O3 | C7 | C8 | H1 | 172.2° | 52.1° |
| O3 | C7 | C8 | H2 | 52.0° | 172.1° |
| O3 | C7 | C | H4 | 146.9° | 94.9° |
| C7 | O3 | C2 | H6 | 117.2° | 78.4° |
| C7 | C8 | H1 | H2 | 120.3° | 120.0° |
| C8 | C7 | C | H4 | 24.0° | 24.0° |
| H1 | C8 | C7 | H3 | 53.6° | 174.3° |
| H2 | C8 | C7 | H3 | 66.6° | 65.7° |
| H3 | C7 | C | H4 | 96.8° | 146.2° |
| H4 | C | O | H5 | 56.6° | 57.4° |
| H4 | C | C1 | H7 | 94.3° | 0.1° |
| H4 | C | C1 | H8 | 27.5° | 122.6° |
| H6 | C2 | C1 | H7 | 19.4° | 146.5° |
| H6 | C2 | C1 | H8 | 141.2° | 23.9° |
| H9 | C6 | C5 | H10 | 0.2° | 0.1° |
