6OI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S1 | doub | 1.42Å | 1.45Å | |
| O5 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O7 | sing | 1.52Å | 1.45Å | |
| S1 | O4 | sing | 1.52Å | 1.61Å | |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| O4 | C7 | sing | 1.43Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C5 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | sing | 1.34Å | 1.25Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S1 | O5 | 112.8° | 123.2° |
| O6 | S1 | O7 | 113.1° | 106.4° |
| O6 | S1 | O4 | 106.9° | 106.4° |
| O5 | S1 | O7 | 113.2° | 106.4° |
| O5 | S1 | O4 | 105.5° | 106.4° |
| O7 | S1 | O4 | 104.4° | 107.2° |
| S1 | O7 | H4 | 109.5° | 114.0° |
| S1 | O4 | C7 | 119.0° | 114.0° |
| N1 | C1 | C3 | 111.0° | 109.5° |
| N1 | C1 | C2 | 109.3° | 109.5° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| C1 | N1 | H3 | 109.5° | 111.1° |
| N1 | C1 | H1 | 108.3° | 109.5° |
| O4 | C7 | C6 | 111.8° | 109.5° |
| O4 | C7 | H13 | 108.9° | 109.4° |
| O4 | C7 | H12 | 108.9° | 109.5° |
| C7 | C6 | N2 | 108.6° | 109.5° |
| C7 | C6 | C5 | 115.3° | 109.5° |
| C7 | C6 | H11 | 107.9° | 109.4° |
| C6 | C7 | H13 | 108.9° | 109.4° |
| C6 | C7 | H12 | 108.9° | 109.5° |
| N2 | C6 | C5 | 109.1° | 109.5° |
| N2 | C6 | H11 | 108.1° | 109.5° |
| C6 | N2 | H15 | 109.5° | 111.0° |
| C6 | N2 | H16 | 109.4° | 111.0° |
| C6 | C5 | C4 | 113.9° | 109.5° |
| C6 | C5 | O3 | 109.0° | 109.5° |
| C6 | C5 | H9 | 107.7° | 109.5° |
| C5 | C6 | H11 | 107.6° | 109.5° |
| C5 | C4 | C3 | 115.5° | 109.5° |
| C4 | C5 | O3 | 109.3° | 109.5° |
| C5 | C4 | H8 | 107.9° | 109.5° |
| C5 | C4 | H7 | 107.9° | 109.4° |
| C4 | C5 | H9 | 107.7° | 109.5° |
| C4 | C3 | C1 | 115.9° | 109.4° |
| C3 | C4 | H8 | 108.0° | 109.5° |
| C3 | C4 | H7 | 107.9° | 109.5° |
| C4 | C3 | H6 | 107.8° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| O1 | C2 | C1 | 117.1° | 120.0° |
| O1 | C2 | O2 | 125.5° | 120.0° |
| O3 | C5 | H9 | 109.1° | 109.4° |
| C5 | O3 | H10 | 109.5° | 114.0° |
| C3 | C1 | C2 | 112.6° | 109.4° |
| C3 | C1 | H1 | 107.7° | 109.4° |
| C1 | C3 | H6 | 107.8° | 109.5° |
| C1 | C3 | H5 | 107.8° | 109.5° |
| C1 | C2 | O2 | 117.3° | 120.0° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | O2 | H17 | 109.5° | 117.0° |
| H2 | N1 | H3 | 109.5° | 110.9° |
| H8 | C4 | H7 | 109.5° | 109.4° |
| H13 | C7 | H12 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H15 | N2 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S1 | O5 | O7 | 130.0° | 123.0° |
| O6 | S1 | O5 | O4 | 116.4° | 122.9° |
| O6 | S1 | O7 | O4 | 115.9° | 113.5° |
| O6 | S1 | O4 | C7 | 19.7° | 38.6° |
| O6 | S1 | O7 | H4 | 129.9° | 66.5° |
| O5 | S1 | O7 | O4 | 114.2° | 113.5° |
| O5 | S1 | O4 | C7 | 140.0° | 171.5° |
| O5 | S1 | O7 | H4 | 0.0° | 66.5° |
| O7 | S1 | O4 | C7 | 100.4° | 75.0° |
| S1 | O4 | C7 | C6 | 63.2° | 180.0° |
| S1 | O4 | C7 | H13 | 176.4° | 60.1° |
| S1 | O4 | C7 | H12 | 57.1° | 60.0° |
| O4 | S1 | O7 | H4 | 114.2° | 180.0° |
| N1 | C1 | C3 | C4 | 60.0° | 65.0° |
| N1 | C1 | C2 | O1 | 6.3° | 20.0° |
| N1 | C1 | C3 | C2 | 122.9° | 120.0° |
| N1 | C1 | C3 | H1 | 118.4° | 120.0° |
| N1 | C1 | C2 | H1 | 117.5° | 120.0° |
| N1 | C1 | C2 | O2 | 175.2° | 160.0° |
| C1 | N1 | H2 | H3 | 120.0° | 124.0° |
| N1 | C1 | C3 | H6 | 60.9° | 175.0° |
| N1 | C1 | C3 | H5 | 179.0° | 55.0° |
| O4 | C7 | C6 | H13 | 120.4° | 119.9° |
| O4 | C7 | C6 | H12 | 120.4° | 120.0° |
| O4 | C7 | C6 | N2 | 178.5° | 65.0° |
| O4 | C7 | C6 | C5 | 55.7° | 175.0° |
| O4 | C7 | C6 | H11 | 64.5° | 55.1° |
| O4 | C7 | H13 | H12 | 118.9° | 120.0° |
| C7 | C6 | N2 | C5 | 126.4° | 120.0° |
| C7 | C6 | N2 | H11 | 116.8° | 120.0° |
| C7 | C6 | C5 | H11 | 120.4° | 119.9° |
| C7 | C6 | C5 | C4 | 173.7° | 180.0° |
| C7 | C6 | C5 | O3 | 63.9° | 60.0° |
| C7 | C6 | C5 | H9 | 54.3° | 60.0° |
| C6 | C7 | H13 | H12 | 118.9° | 120.1° |
| C7 | C6 | N2 | H15 | 180.0° | 176.1° |
| C7 | C6 | N2 | H16 | 60.0° | 60.0° |
| N2 | C6 | C5 | H11 | 117.1° | 120.1° |
| N2 | C6 | C5 | C4 | 63.8° | 60.0° |
| N2 | C6 | C5 | O3 | 58.6° | 60.0° |
| N2 | C6 | C5 | H9 | 176.8° | 180.0° |
| N2 | C6 | C7 | H13 | 58.1° | 55.0° |
| N2 | C6 | C7 | H12 | 61.1° | 175.0° |
| C6 | N2 | H15 | H16 | 120.0° | 124.0° |
| C6 | C5 | C4 | O3 | 122.2° | 120.0° |
| C6 | C5 | C4 | H9 | 119.3° | 120.0° |
| C6 | C5 | C4 | C3 | 174.3° | 175.0° |
| C6 | C5 | O3 | H9 | 117.3° | 120.0° |
| C6 | C5 | C4 | H8 | 64.9° | 64.9° |
| C6 | C5 | C4 | H7 | 53.4° | 55.0° |
| C5 | C6 | C7 | H13 | 64.6° | 65.0° |
| C5 | C6 | C7 | H12 | 176.1° | 55.0° |
| C6 | C5 | O3 | H10 | 180.0° | 60.0° |
| C5 | C6 | N2 | H15 | 53.6° | 63.9° |
| C5 | C6 | N2 | H16 | 66.4° | 60.0° |
| C5 | C4 | C3 | H8 | 120.9° | 120.0° |
| C5 | C4 | C3 | H7 | 120.9° | 120.0° |
| C4 | C5 | O3 | H9 | 117.6° | 120.0° |
| C5 | C4 | C3 | C1 | 176.6° | 180.0° |
| C5 | C4 | H8 | H7 | 117.3° | 119.9° |
| C4 | C5 | C6 | H11 | 53.3° | 60.1° |
| C5 | C4 | C3 | H6 | 55.7° | 59.9° |
| C5 | C4 | C3 | H5 | 62.4° | 60.0° |
| C4 | C5 | O3 | H10 | 54.9° | 60.0° |
| C3 | C4 | C5 | O3 | 63.5° | 65.0° |
| C4 | C3 | C1 | H6 | 120.9° | 120.0° |
| C4 | C3 | C1 | H5 | 121.0° | 120.0° |
| C4 | C3 | C1 | C2 | 62.8° | 175.0° |
| C3 | C4 | H8 | H7 | 117.2° | 120.0° |
| C3 | C4 | C5 | H9 | 54.9° | 54.9° |
| C4 | C3 | C1 | H1 | 178.5° | 55.0° |
| C4 | C3 | H6 | H5 | 117.1° | 120.0° |
| O1 | C2 | C1 | C3 | 130.1° | 100.0° |
| O1 | C2 | C1 | O2 | 178.6° | 180.0° |
| O1 | C2 | C1 | H1 | 111.3° | 140.0° |
| O1 | C2 | O2 | H17 | 0.0° | 0.1° |
| O3 | C5 | C4 | H8 | 57.4° | 55.1° |
| O3 | C5 | C4 | H7 | 175.6° | 175.0° |
| O3 | C5 | C6 | H11 | 175.7° | 179.9° |
| C3 | C1 | C2 | H1 | 118.7° | 120.0° |
| C3 | C1 | C2 | O2 | 51.3° | 80.0° |
| C3 | C1 | N1 | H2 | 180.0° | 60.0° |
| C3 | C1 | N1 | H3 | 60.0° | 63.9° |
| C1 | C3 | C4 | H8 | 62.5° | 60.0° |
| C1 | C3 | C4 | H7 | 55.7° | 60.0° |
| C1 | C3 | H6 | H5 | 117.0° | 120.0° |
| C2 | C1 | N1 | H2 | 55.2° | 60.0° |
| C2 | C1 | N1 | H3 | 64.8° | 176.1° |
| C1 | C2 | O2 | H17 | 178.5° | 179.9° |
| C2 | C1 | C3 | H6 | 176.2° | 55.0° |
| C2 | C1 | C3 | H5 | 58.1° | 65.0° |
| O2 | C2 | C1 | H1 | 67.3° | 40.0° |
| H2 | N1 | C1 | H1 | 61.9° | 180.0° |
| H3 | N1 | C1 | H1 | 178.1° | 56.0° |
| H8 | C4 | C5 | H9 | 175.8° | 175.0° |
| H8 | C4 | C3 | H6 | 176.5° | 180.0° |
| H8 | C4 | C3 | H5 | 58.4° | 60.0° |
| H7 | C4 | C5 | H9 | 66.0° | 65.0° |
| H7 | C4 | C3 | H6 | 65.2° | 60.0° |
| H7 | C4 | C3 | H5 | 176.7° | 180.0° |
| H9 | C5 | C6 | H11 | 66.1° | 60.0° |
| H9 | C5 | O3 | H10 | 62.7° | 180.0° |
| H11 | C6 | C7 | H13 | 175.1° | 175.0° |
| H11 | C6 | C7 | H12 | 55.9° | 64.9° |
| H11 | C6 | N2 | H15 | 63.2° | 56.1° |
| H11 | C6 | N2 | H16 | 176.8° | 180.0° |
| H1 | C1 | C3 | H6 | 57.5° | 65.0° |
| H1 | C1 | C3 | H5 | 60.6° | 175.0° |
