1CO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | O4 | sing | 1.34Å | 1.25Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| S2 | C1 | sing | 1.81Å | 1.76Å | |
| C3 | O7 | sing | 1.43Å | 1.48Å | |
| C3 | C6 | sing | 1.53Å | 1.56Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| S2 | H12 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 115.2° | 120.0° |
| O3 | C5 | O4 | 121.1° | 120.0° |
| C5 | C4 | C3 | 109.9° | 109.5° |
| C4 | C5 | O4 | 123.7° | 120.0° |
| C5 | C4 | H6 | 109.3° | 109.5° |
| C5 | C4 | H7 | 109.4° | 109.5° |
| C4 | C3 | C2 | 103.7° | 109.5° |
| C4 | C3 | O7 | 114.0° | 109.5° |
| C4 | C3 | C6 | 115.7° | 109.4° |
| C3 | C4 | H6 | 109.4° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C5 | O4 | H10 | 109.5° | 117.0° |
| C3 | C2 | C1 | 103.0° | 109.4° |
| C2 | C3 | O7 | 105.1° | 109.5° |
| C2 | C3 | C6 | 111.0° | 109.5° |
| C3 | C2 | H1 | 111.1° | 109.5° |
| C3 | C2 | H2 | 111.1° | 109.4° |
| C2 | C1 | S2 | 99.0° | 109.4° |
| C1 | C2 | H1 | 111.0° | 109.5° |
| C1 | C2 | H2 | 111.1° | 109.5° |
| C2 | C1 | H8 | 112.0° | 109.5° |
| C2 | C1 | H9 | 112.0° | 109.5° |
| S2 | C1 | H8 | 112.0° | 109.4° |
| S2 | C1 | H9 | 112.0° | 109.5° |
| C1 | S2 | H12 | 102.0° | 103.0° |
| O7 | C3 | C6 | 106.8° | 109.5° |
| C3 | O7 | H11 | 109.5° | 114.0° |
| C3 | C6 | H3 | 109.5° | 109.5° |
| C3 | C6 | H4 | 109.5° | 109.5° |
| C3 | C6 | H5 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | O4 | 177.9° | 179.9° |
| O3 | C5 | C4 | C3 | 151.2° | 0.0° |
| O3 | C5 | C4 | H6 | 31.1° | 120.0° |
| O3 | C5 | C4 | H7 | 88.8° | 119.9° |
| O3 | C5 | O4 | H10 | 0.0° | 0.1° |
| C5 | C4 | C3 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | H7 | 120.1° | 120.0° |
| C5 | C4 | C3 | C2 | 176.8° | 180.0° |
| C5 | C4 | C3 | O7 | 63.1° | 60.0° |
| C5 | C4 | C3 | C6 | 61.4° | 60.0° |
| C5 | C4 | H6 | H7 | 119.8° | 120.0° |
| C4 | C5 | O4 | H10 | 177.8° | 180.0° |
| C3 | C4 | C5 | O4 | 26.7° | 180.0° |
| C4 | C3 | C2 | O7 | 119.9° | 120.0° |
| C4 | C3 | C2 | C6 | 124.9° | 120.0° |
| C4 | C3 | C2 | C1 | 166.4° | 175.0° |
| C4 | C3 | O7 | C6 | 129.1° | 120.0° |
| C4 | C3 | C2 | H1 | 74.7° | 55.0° |
| C4 | C3 | C2 | H2 | 47.4° | 65.0° |
| C4 | C3 | C6 | H3 | 180.0° | 180.0° |
| C4 | C3 | C6 | H4 | 60.0° | 60.0° |
| C4 | C3 | C6 | H5 | 60.0° | 60.0° |
| C3 | C4 | H6 | H7 | 119.8° | 120.0° |
| C4 | C3 | O7 | H11 | 180.0° | 60.0° |
| O4 | C5 | C4 | H6 | 146.8° | 60.0° |
| O4 | C5 | C4 | H7 | 93.4° | 60.0° |
| C3 | C2 | C1 | H1 | 119.0° | 120.0° |
| C3 | C2 | C1 | H2 | 119.0° | 119.9° |
| C3 | C2 | C1 | S2 | 165.1° | 179.9° |
| C2 | C3 | O7 | C6 | 118.0° | 120.0° |
| C3 | C2 | H1 | H2 | 123.0° | 120.0° |
| C2 | C3 | C6 | H3 | 62.1° | 60.0° |
| C2 | C3 | C6 | H4 | 177.8° | 180.0° |
| C2 | C3 | C6 | H5 | 57.9° | 59.9° |
| C2 | C3 | C4 | H6 | 63.2° | 60.0° |
| C2 | C3 | C4 | H7 | 56.7° | 60.0° |
| C3 | C2 | C1 | H8 | 46.8° | 60.0° |
| C3 | C2 | C1 | H9 | 76.7° | 60.0° |
| C2 | C3 | O7 | H11 | 67.1° | 60.0° |
| C2 | C1 | S2 | H8 | 118.3° | 120.0° |
| C2 | C1 | S2 | H9 | 118.3° | 120.0° |
| C1 | C2 | C3 | O7 | 46.4° | 65.0° |
| C1 | C2 | C3 | C6 | 68.8° | 55.0° |
| C1 | C2 | H1 | H2 | 123.0° | 120.0° |
| C2 | C1 | H8 | H9 | 124.9° | 120.0° |
| C2 | C1 | S2 | H12 | 180.0° | 180.0° |
| S2 | C1 | C2 | H1 | 76.0° | 60.1° |
| S2 | C1 | C2 | H2 | 46.1° | 60.0° |
| S2 | C1 | H8 | H9 | 124.9° | 120.0° |
| O7 | C3 | C2 | H1 | 165.4° | 175.0° |
| O7 | C3 | C2 | H2 | 72.6° | 55.0° |
| O7 | C3 | C6 | H3 | 52.0° | 60.0° |
| O7 | C3 | C6 | H4 | 68.1° | 60.0° |
| O7 | C3 | C6 | H5 | 172.0° | 180.0° |
| O7 | C3 | C4 | H6 | 176.9° | 180.0° |
| O7 | C3 | C4 | H7 | 57.0° | 60.0° |
| C6 | C3 | C2 | H1 | 50.2° | 65.0° |
| C6 | C3 | C2 | H2 | 172.3° | 175.0° |
| C3 | C6 | H3 | H4 | 120.0° | 120.0° |
| C3 | C6 | H3 | H5 | 120.0° | 120.0° |
| C3 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C3 | C4 | H6 | 58.7° | 60.0° |
| C6 | C3 | C4 | H7 | 178.5° | 180.0° |
| C6 | C3 | O7 | H11 | 50.9° | 180.0° |
| H1 | C2 | C1 | H8 | 165.8° | 180.0° |
| H1 | C2 | C1 | H9 | 42.3° | 60.0° |
| H2 | C2 | C1 | H8 | 72.2° | 59.9° |
| H2 | C2 | C1 | H9 | 164.4° | 180.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H8 | C1 | S2 | H12 | 61.7° | 60.1° |
| H9 | C1 | S2 | H12 | 61.7° | 59.9° |
