6SU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C | O | sing | 1.45Å | 1.45Å | |
| C1 | O | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.44Å | |
| C8 | S | sing | 1.81Å | 1.75Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O | 123.4° | 120.0° |
| O1 | C1 | C2 | 124.1° | 120.0° |
| C | O | C1 | 116.1° | 117.0° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.4° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| O | C1 | C2 | 112.5° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | C7 | 120.9° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | C7 | 119.3° | 119.7° |
| C2 | C3 | H8 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C3 | C4 | H1 | 119.8° | 119.8° |
| C4 | C3 | H8 | 119.8° | 120.1° |
| C2 | C7 | C6 | 120.4° | 119.8° |
| C2 | C7 | H3 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.3° |
| C5 | C4 | H1 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.1° | 119.9° |
| C7 | C6 | C5 | 119.7° | 120.0° |
| C7 | C6 | N | 119.4° | 120.0° |
| C6 | C7 | H3 | 119.8° | 120.1° |
| C5 | C6 | N | 120.9° | 120.0° |
| C6 | C5 | H2 | 120.1° | 119.9° |
| C6 | N | S | 127.4° | 120.0° |
| C6 | N | H7 | 104.8° | 120.0° |
| C8 | S | N | 106.8° | 104.4° |
| C8 | S | O3 | 108.5° | 110.5° |
| C8 | S | O2 | 108.4° | 110.5° |
| S | C8 | H4 | 109.5° | 109.5° |
| S | C8 | H5 | 109.5° | 109.5° |
| S | C8 | H6 | 109.5° | 109.5° |
| N | S | O3 | 107.2° | 104.3° |
| N | S | O2 | 106.4° | 104.3° |
| S | N | H7 | 104.8° | 120.0° |
| O3 | S | O2 | 118.9° | 121.1° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O | C | 3.7° | 0.0° |
| O1 | C1 | O | C2 | 179.2° | 180.0° |
| O1 | C1 | C2 | C3 | 1.1° | 179.9° |
| O1 | C1 | C2 | C7 | 177.2° | 0.5° |
| C | O | C1 | C2 | 175.5° | 180.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O | C1 | C2 | C3 | 179.7° | 0.1° |
| O | C1 | C2 | C7 | 2.0° | 179.5° |
| C1 | O | C | H9 | 180.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | C2 | C3 | C7 | 178.3° | 179.4° |
| C1 | C2 | C3 | C4 | 177.7° | 180.0° |
| C1 | C2 | C7 | C6 | 176.9° | 179.7° |
| C1 | C2 | C7 | H3 | 3.1° | 0.3° |
| C1 | C2 | C3 | H8 | 2.4° | 0.6° |
| C2 | C3 | C4 | H8 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C7 | C6 | 1.4° | 0.3° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C2 | C7 | H3 | 178.6° | 179.7° |
| C4 | C3 | C2 | C7 | 0.7° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H2 | 179.1° | 179.7° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.0° | 0.1° |
| C2 | C7 | C6 | N | 175.9° | 179.9° |
| C7 | C2 | C3 | H8 | 179.3° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | N | 177.1° | 180.0° |
| C5 | C4 | C3 | H8 | 179.5° | 180.0° |
| C7 | C6 | C5 | N | 176.9° | 179.9° |
| C7 | C6 | N | S | 159.9° | 135.1° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C7 | C6 | N | H7 | 77.7° | 44.9° |
| C5 | C6 | N | S | 23.2° | 45.0° |
| C6 | C5 | C4 | H1 | 179.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.1° | 180.0° |
| C5 | C6 | N | H7 | 99.2° | 134.9° |
| C6 | N | S | C8 | 63.0° | 65.0° |
| C6 | N | S | H7 | 122.4° | 180.0° |
| C6 | N | S | O3 | 53.1° | 179.0° |
| C6 | N | S | O2 | 178.6° | 51.1° |
| N | C6 | C5 | H2 | 2.9° | 0.1° |
| N | C6 | C7 | H3 | 4.0° | 0.1° |
| C8 | S | N | O3 | 116.1° | 116.1° |
| C8 | S | N | O2 | 115.6° | 116.1° |
| C8 | S | O3 | O2 | 124.4° | 131.5° |
| S | C8 | H4 | H5 | 120.0° | 120.0° |
| S | C8 | H4 | H6 | 120.0° | 120.0° |
| S | C8 | H5 | H6 | 120.0° | 120.1° |
| C8 | S | N | H7 | 174.6° | 115.0° |
| N | S | O3 | O2 | 120.6° | 116.8° |
| N | S | C8 | H4 | 180.0° | 180.0° |
| N | S | C8 | H5 | 60.0° | 60.0° |
| N | S | C8 | H6 | 60.0° | 60.0° |
| O3 | S | C8 | H4 | 64.7° | 68.4° |
| O3 | S | C8 | H5 | 175.3° | 171.6° |
| O3 | S | C8 | H6 | 55.3° | 51.6° |
| O3 | S | N | H7 | 69.3° | 1.0° |
| O2 | S | C8 | H4 | 65.7° | 68.3° |
| O2 | S | C8 | H5 | 54.3° | 51.6° |
| O2 | S | C8 | H6 | 174.3° | 171.7° |
| O2 | S | N | H7 | 59.0° | 128.9° |
| H1 | C4 | C5 | H2 | 0.9° | 0.1° |
| H1 | C4 | C3 | H8 | 0.5° | 0.2° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
