GHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.37Å | |
| C1 | C2 | sing | 1.54Å | 1.56Å | |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.27Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | N4 | sing | 1.48Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| N4 | C5 | sing | 1.49Å | 1.43Å | |
| N4 | C7 | sing | 1.47Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | O8 | sing | 1.43Å | 1.38Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | O9 | sing | 1.43Å | 1.41Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | O10 | sing | 1.43Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O9 | S9 | sing | 1.66Å | 1.45Å | |
| S9 | O11 | sing | 1.66Å | 1.44Å | |
| S9 | O12 | sing | 1.66Å | 1.45Å | |
| S9 | O13 | sing | 1.66Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 116.6° | 110.4° |
| O1 | C1 | C5 | 108.1° | 110.4° |
| O1 | C1 | H1 | 103.7° | 110.3° |
| C1 | O1 | HO1 | 116.6° | 106.8° |
| C2 | C1 | C5 | 103.0° | 105.1° |
| C2 | C1 | H1 | 108.8° | 110.3° |
| C1 | C2 | O2 | 125.6° | 110.5° |
| C1 | C2 | C3 | 107.2° | 105.0° |
| C1 | C2 | H2 | 127.8° | 110.3° |
| C5 | C1 | H1 | 117.1° | 110.3° |
| C1 | C5 | N4 | 95.2° | 104.6° |
| C1 | C5 | C6 | 103.0° | 110.4° |
| C1 | C5 | H5 | 126.1° | 110.4° |
| O2 | C2 | C3 | 127.0° | 110.3° |
| O2 | C2 | H2 | 21.2° | 110.3° |
| C2 | O2 | HO2 | 125.6° | 106.8° |
| C3 | C2 | H2 | 121.1° | 110.3° |
| C2 | C3 | N4 | 93.4° | 104.6° |
| C2 | C3 | H31 | 118.5° | 110.4° |
| C2 | C3 | H32 | 118.6° | 110.4° |
| N4 | C3 | H31 | 118.5° | 110.5° |
| N4 | C3 | H32 | 118.5° | 110.4° |
| C3 | N4 | C5 | 105.0° | 104.2° |
| C3 | N4 | C7 | 108.7° | 106.7° |
| H31 | C3 | H32 | 91.7° | 110.4° |
| C5 | N4 | C7 | 113.8° | 106.7° |
| N4 | C5 | C6 | 120.6° | 110.5° |
| N4 | C5 | H5 | 110.1° | 110.5° |
| N4 | C7 | C8 | 120.1° | 109.5° |
| N4 | C7 | H71 | 108.4° | 109.5° |
| N4 | C7 | H72 | 108.4° | 109.4° |
| C6 | C5 | H5 | 103.3° | 110.4° |
| C5 | C6 | O6 | 115.4° | 109.5° |
| C5 | C6 | H61 | 110.0° | 109.4° |
| C5 | C6 | H62 | 110.0° | 109.5° |
| O6 | C6 | H61 | 110.1° | 109.5° |
| O6 | C6 | H62 | 110.1° | 109.5° |
| C6 | O6 | HO6 | 115.4° | 106.8° |
| H61 | C6 | H62 | 100.2° | 109.5° |
| C8 | C7 | H71 | 108.4° | 109.5° |
| C8 | C7 | H72 | 108.4° | 109.5° |
| C7 | C8 | O8 | 132.0° | 109.4° |
| C7 | C8 | C9 | 106.5° | 109.4° |
| C7 | C8 | H8 | 102.0° | 109.5° |
| H71 | C7 | H72 | 101.6° | 109.5° |
| O8 | C8 | C9 | 121.4° | 109.5° |
| O8 | C8 | H8 | 30.4° | 109.5° |
| C8 | O8 | HO8 | 132.0° | 106.8° |
| C9 | C8 | H8 | 151.1° | 109.5° |
| C8 | C9 | C10 | 105.5° | 109.4° |
| C8 | C9 | O9 | 140.9° | 109.5° |
| C8 | C9 | H9 | 82.5° | 109.5° |
| C10 | C9 | O9 | 113.5° | 109.5° |
| C10 | C9 | H9 | 171.5° | 109.5° |
| C9 | C10 | O10 | 98.2° | 109.5° |
| C9 | C10 | H101 | 116.6° | 109.5° |
| C9 | C10 | H102 | 116.6° | 109.5° |
| O9 | C9 | H9 | 58.6° | 109.5° |
| C9 | O9 | S9 | 134.0° | 106.8° |
| O10 | C10 | H101 | 116.6° | 109.5° |
| O10 | C10 | H102 | 116.6° | 109.5° |
| C10 | O10 | H10 | 98.2° | 106.8° |
| H101 | C10 | H102 | 93.8° | 109.5° |
| O9 | S9 | O11 | 109.2° | 180.0° |
| O9 | S9 | O12 | 107.7° | 90.0° |
| O9 | S9 | O13 | 102.6° | 90.0° |
| O11 | S9 | O12 | 111.4° | 90.0° |
| O11 | S9 | O13 | 110.9° | 90.0° |
| O12 | S9 | O13 | 114.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C5 | 118.2° | 119.0° |
| O1 | C1 | C2 | H1 | 116.8° | 122.1° |
| O1 | C1 | C5 | H1 | 116.7° | 122.1° |
| O1 | C1 | C2 | O2 | 64.6° | 122.0° |
| O1 | C1 | C2 | C3 | 119.5° | 119.0° |
| O1 | C1 | C2 | H2 | 38.2° | 0.1° |
| O1 | C1 | C5 | N4 | 158.5° | 142.8° |
| O1 | C1 | C5 | C6 | 78.5° | 98.3° |
| O1 | C1 | C5 | H5 | 38.9° | 24.0° |
| C2 | C1 | C5 | H1 | 119.4° | 118.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 61.4° |
| C1 | C2 | O2 | C3 | 175.0° | 115.7° |
| C1 | C2 | O2 | H2 | 103.9° | 122.2° |
| C1 | C2 | C3 | H2 | 159.5° | 118.8° |
| C1 | C2 | O2 | HO2 | 180.0° | 177.2° |
| C1 | C2 | C3 | N4 | 30.2° | 23.9° |
| C1 | C2 | C3 | H31 | 95.1° | 94.9° |
| C1 | C2 | C3 | H32 | 155.4° | 142.7° |
| C2 | C1 | C5 | N4 | 34.6° | 23.8° |
| C2 | C1 | C5 | C6 | 157.6° | 142.7° |
| C2 | C1 | C5 | H5 | 85.1° | 95.0° |
| C5 | C1 | O1 | HO1 | 64.6° | 177.1° |
| C5 | C1 | C2 | O2 | 177.1° | 118.9° |
| C5 | C1 | C2 | C3 | 1.3° | 0.0° |
| C5 | C1 | C2 | H2 | 156.4° | 118.9° |
| C1 | C5 | N4 | C3 | 58.8° | 39.5° |
| C1 | C5 | N4 | C6 | 108.4° | 118.8° |
| C1 | C5 | N4 | H5 | 131.5° | 118.8° |
| C1 | C5 | N4 | C7 | 177.5° | 152.2° |
| C1 | C5 | C6 | H5 | 132.5° | 122.3° |
| C1 | C5 | C6 | O6 | 177.0° | 53.6° |
| C1 | C5 | C6 | H61 | 57.8° | 173.5° |
| C1 | C5 | C6 | H62 | 51.7° | 66.5° |
| H1 | C1 | O1 | HO1 | 60.4° | 60.7° |
| H1 | C1 | C2 | O2 | 52.2° | 0.0° |
| H1 | C1 | C2 | C3 | 123.7° | 118.9° |
| H1 | C1 | C2 | H2 | 78.6° | 122.2° |
| H1 | C1 | C5 | N4 | 84.8° | 95.0° |
| H1 | C1 | C5 | C6 | 38.2° | 23.8° |
| H1 | C1 | C5 | H5 | 155.6° | 146.1° |
| O2 | C2 | C3 | H2 | 24.7° | 122.1° |
| O2 | C2 | C3 | N4 | 145.6° | 95.2° |
| O2 | C2 | C3 | H31 | 89.1° | 146.0° |
| O2 | C2 | C3 | H32 | 20.3° | 23.6° |
| C3 | C2 | O2 | HO2 | 5.0° | 61.5° |
| C2 | C3 | N4 | H31 | 125.3° | 118.8° |
| C2 | C3 | N4 | H32 | 125.3° | 118.7° |
| C2 | C3 | H31 | H32 | 124.1° | 122.3° |
| C2 | C3 | N4 | C5 | 57.4° | 39.5° |
| C2 | C3 | N4 | C7 | 179.5° | 152.2° |
| H2 | C2 | O2 | HO2 | 76.2° | 60.7° |
| H2 | C2 | C3 | N4 | 170.3° | 142.7° |
| H2 | C2 | C3 | H31 | 64.4° | 23.9° |
| H2 | C2 | C3 | H32 | 45.0° | 98.5° |
| N4 | C3 | H31 | H32 | 124.0° | 122.5° |
| C3 | N4 | C5 | C7 | 118.7° | 112.7° |
| C3 | N4 | C5 | C6 | 167.2° | 158.3° |
| C3 | N4 | C5 | H5 | 72.7° | 79.3° |
| C3 | N4 | C7 | C8 | 146.8° | 66.8° |
| C3 | N4 | C7 | H71 | 88.0° | 173.3° |
| C3 | N4 | C7 | H72 | 21.5° | 53.3° |
| H31 | C3 | N4 | C5 | 67.8° | 79.3° |
| H31 | C3 | N4 | C7 | 54.2° | 33.4° |
| H32 | C3 | N4 | C5 | 177.3° | 158.3° |
| H32 | C3 | N4 | C7 | 55.2° | 89.1° |
| N4 | C5 | C6 | H5 | 123.4° | 122.5° |
| N4 | C5 | C6 | O6 | 78.9° | 61.6° |
| N4 | C5 | C6 | H61 | 46.4° | 58.3° |
| N4 | C5 | C6 | H62 | 155.8° | 178.3° |
| C5 | N4 | C7 | C8 | 96.6° | 177.7° |
| C5 | N4 | C7 | H71 | 28.6° | 62.3° |
| C5 | N4 | C7 | H72 | 138.1° | 57.7° |
| C7 | N4 | C5 | C6 | 74.0° | 89.0° |
| C7 | N4 | C5 | H5 | 46.0° | 33.4° |
| N4 | C7 | C8 | H71 | 125.2° | 120.0° |
| N4 | C7 | C8 | H72 | 125.3° | 120.0° |
| N4 | C7 | H71 | H72 | 114.0° | 120.0° |
| N4 | C7 | C8 | O8 | 41.3° | 66.5° |
| N4 | C7 | C8 | C9 | 140.0° | 173.5° |
| N4 | C7 | C8 | H8 | 35.6° | 53.4° |
| C5 | C6 | O6 | H61 | 125.3° | 119.9° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 115.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| H5 | C5 | C6 | O6 | 44.5° | 175.9° |
| H5 | C5 | C6 | H61 | 169.8° | 64.2° |
| H5 | C5 | C6 | H62 | 80.8° | 55.8° |
| O6 | C6 | H61 | H62 | 115.9° | 120.1° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
| C8 | C7 | H71 | H72 | 114.1° | 120.0° |
| C7 | C8 | O8 | C9 | 178.6° | 120.0° |
| C7 | C8 | O8 | H8 | 11.0° | 120.0° |
| C7 | C8 | C9 | H8 | 171.1° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | C10 | 156.8° | 180.0° |
| C7 | C8 | C9 | O9 | 24.7° | 60.0° |
| C7 | C8 | C9 | H9 | 20.3° | 60.0° |
| H71 | C7 | C8 | O8 | 166.6° | 173.5° |
| H71 | C7 | C8 | C9 | 14.7° | 53.5° |
| H71 | C7 | C8 | H8 | 160.9° | 66.6° |
| H72 | C7 | C8 | O8 | 83.9° | 53.5° |
| H72 | C7 | C8 | C9 | 94.8° | 66.5° |
| H72 | C7 | C8 | H8 | 89.6° | 173.4° |
| O8 | C8 | C9 | H8 | 10.1° | 120.0° |
| O8 | C8 | C9 | C10 | 22.1° | 60.0° |
| O8 | C8 | C9 | O9 | 156.4° | 180.0° |
| O8 | C8 | C9 | H9 | 160.8° | 60.0° |
| C9 | C8 | O8 | HO8 | 1.4° | 59.9° |
| C8 | C9 | C10 | O9 | 179.0° | 120.0° |
| C8 | C9 | C10 | H9 | 160.5° | 120.0° |
| C8 | C9 | O9 | H9 | 5.1° | 120.0° |
| C8 | C9 | C10 | O10 | 86.6° | 55.0° |
| C8 | C9 | C10 | H101 | 148.1° | 175.0° |
| C8 | C9 | C10 | H102 | 38.6° | 65.0° |
| C8 | C9 | O9 | S9 | 99.4° | 145.1° |
| H8 | C8 | O8 | HO8 | 169.0° | 180.0° |
| H8 | C8 | C9 | C10 | 32.1° | 60.0° |
| H8 | C8 | C9 | O9 | 146.4° | 60.0° |
| H8 | C8 | C9 | H9 | 150.7° | 180.0° |
| C10 | C9 | O9 | H9 | 176.5° | 120.0° |
| C9 | C10 | O10 | H101 | 125.3° | 120.0° |
| C9 | C10 | O10 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 122.3° | 120.0° |
| C9 | C10 | O10 | H10 | 180.0° | 180.0° |
| C10 | C9 | O9 | S9 | 82.1° | 95.0° |
| O9 | C9 | C10 | O10 | 92.3° | 65.0° |
| O9 | C9 | C10 | H101 | 32.9° | 55.0° |
| O9 | C9 | C10 | H102 | 142.4° | 175.0° |
| C9 | O9 | S9 | O11 | 63.4° | 48.1° |
| C9 | O9 | S9 | O12 | 57.6° | 60.0° |
| C9 | O9 | S9 | O13 | 178.9° | 180.0° |
| H9 | C9 | C10 | O10 | 112.9° | 175.0° |
| H9 | C9 | C10 | H101 | 12.4° | 65.0° |
| H9 | C9 | C10 | H102 | 121.8° | 55.0° |
| H9 | C9 | O9 | S9 | 94.4° | 25.0° |
| O10 | C10 | H101 | H102 | 122.3° | 120.0° |
| H101 | C10 | O10 | H10 | 54.7° | 60.0° |
| H102 | C10 | O10 | H10 | 54.7° | 60.0° |
| O9 | S9 | O11 | O12 | 118.8° | 11.9° |
| O9 | S9 | O11 | O13 | 112.4° | 131.9° |
| O9 | S9 | O12 | O13 | 113.5° | 90.0° |
| O11 | S9 | O12 | O13 | 126.8° | 90.0° |
