Obsolete: H1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O3 | sing | 1.43Å | 1.45Å | |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | O5 | sing | 1.43Å | 1.46Å | |
| C2 | C6 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O3 | C7 | sing | 1.43Å | 1.47Å | |
| C4 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | O9 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O5 | C10 | sing | 1.43Å | 1.45Å | |
| C6 | O11 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C12 | sing | 1.54Å | 1.56Å | |
| C7 | O13 | sing | 1.42Å | 1.47Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | N14 | sing | 1.47Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | O15 | sing | 1.43Å | 1.44Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O11 | S16 | sing | 1.52Å | 1.54Å | |
| C12 | C17 | sing | 1.54Å | 1.57Å | |
| C12 | O18 | sing | 1.43Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| O13 | C19 | sing | 1.34Å | 1.37Å | |
| N14 | S20 | sing | 1.66Å | 1.65Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| S16 | O21 | doub | 1.45Å | 1.43Å | |
| S16 | O22 | doub | 1.45Å | 1.41Å | |
| S16 | O23 | sing | 1.45Å | 1.66Å | |
| C17 | C24 | sing | 1.51Å | 1.53Å | |
| C17 | O25 | sing | 1.43Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| O18 | S26 | sing | 1.52Å | 1.54Å | |
| C19 | C24 | doub | 1.32Å | 1.35Å | |
| C19 | C27 | sing | 1.47Å | 1.47Å | |
| S20 | O28 | doub | 1.45Å | 1.42Å | |
| S20 | O29 | doub | 1.45Å | 1.42Å | |
| S20 | O30 | sing | 1.45Å | 1.66Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| S26 | O31 | doub | 1.45Å | 1.42Å | |
| S26 | O32 | doub | 1.45Å | 1.43Å | |
| S26 | O33 | sing | 1.45Å | 1.66Å | |
| C27 | O34 | sing | 1.22Å | 1.21Å | |
| C27 | O35 | doub | 1.22Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 110.6° | 109.5° |
| C2 | C1 | C4 | 107.4° | 109.0° |
| C2 | C1 | H1 | 112.3° | 109.6° |
| C1 | C2 | O5 | 112.8° | 109.8° |
| C1 | C2 | C6 | 110.1° | 109.4° |
| C1 | C2 | H2 | 106.9° | 109.4° |
| O3 | C1 | C4 | 115.3° | 109.6° |
| O3 | C1 | H1 | 103.9° | 109.5° |
| C1 | O3 | C7 | 112.2° | 106.7° |
| C4 | C1 | H1 | 107.4° | 109.5° |
| C1 | C4 | C8 | 109.9° | 108.6° |
| C1 | C4 | O9 | 108.7° | 109.6° |
| C1 | C4 | H4 | 110.1° | 109.6° |
| O5 | C2 | C6 | 110.2° | 109.4° |
| O5 | C2 | H2 | 106.9° | 109.4° |
| C2 | O5 | C10 | 112.2° | 107.6° |
| C6 | C2 | H2 | 109.7° | 109.4° |
| C2 | C6 | O11 | 111.7° | 109.5° |
| C2 | C6 | H61 | 111.4° | 109.5° |
| C2 | C6 | H62 | 111.4° | 109.5° |
| O3 | C7 | C12 | 111.3° | 109.5° |
| O3 | C7 | O13 | 109.9° | 109.5° |
| O3 | C7 | H7 | 107.3° | 109.6° |
| C8 | C4 | O9 | 110.8° | 109.7° |
| C8 | C4 | H4 | 108.0° | 109.6° |
| C4 | C8 | C10 | 108.4° | 109.1° |
| C4 | C8 | N14 | 109.4° | 109.6° |
| C4 | C8 | H8 | 110.4° | 109.6° |
| O9 | C4 | H4 | 109.3° | 109.6° |
| C4 | O9 | HO9 | 108.7° | 106.8° |
| O5 | C10 | C8 | 110.9° | 109.8° |
| O5 | C10 | O15 | 109.7° | 109.4° |
| O5 | C10 | H10 | 108.5° | 109.4° |
| O11 | C6 | H61 | 111.4° | 109.4° |
| O11 | C6 | H62 | 111.4° | 109.5° |
| C6 | O11 | S16 | 108.1° | 106.8° |
| H61 | C6 | H62 | 99.0° | 109.5° |
| C12 | C7 | O13 | 107.5° | 109.3° |
| C12 | C7 | H7 | 109.7° | 109.4° |
| C7 | C12 | C17 | 108.9° | 107.4° |
| C7 | C12 | O18 | 108.5° | 110.0° |
| C7 | C12 | H12 | 110.2° | 109.8° |
| O13 | C7 | H7 | 111.1° | 109.5° |
| C7 | O13 | C19 | 119.7° | 110.2° |
| C10 | C8 | N14 | 109.9° | 109.5° |
| C10 | C8 | H8 | 109.9° | 109.5° |
| C8 | C10 | O15 | 109.9° | 109.4° |
| C8 | C10 | H10 | 108.3° | 109.4° |
| N14 | C8 | H8 | 108.9° | 109.5° |
| C8 | N14 | S20 | 119.4° | 120.0° |
| C8 | N14 | H14 | 108.6° | 120.0° |
| O15 | C10 | H10 | 109.6° | 109.4° |
| C10 | O15 | H15 | 109.7° | 106.8° |
| O11 | S16 | O21 | 110.2° | 106.4° |
| O11 | S16 | O22 | 109.2° | 106.4° |
| O11 | S16 | O23 | 110.2° | 106.4° |
| C17 | C12 | O18 | 108.5° | 109.9° |
| C17 | C12 | H12 | 110.1° | 109.9° |
| C12 | C17 | C24 | 112.0° | 108.2° |
| C12 | C17 | O25 | 109.6° | 109.8° |
| C12 | C17 | H17 | 107.6° | 109.7° |
| O18 | C12 | H12 | 110.6° | 109.9° |
| C12 | O18 | S26 | 111.6° | 106.8° |
| O13 | C19 | C24 | 121.2° | 126.4° |
| O13 | C19 | C27 | 118.2° | 116.8° |
| S20 | N14 | H14 | 108.6° | 120.0° |
| N14 | S20 | O28 | 109.7° | 106.5° |
| N14 | S20 | O29 | 109.3° | 106.4° |
| N14 | S20 | O30 | 109.2° | 106.4° |
| O21 | S16 | O22 | 108.6° | 112.4° |
| O21 | S16 | O23 | 109.5° | 112.4° |
| O22 | S16 | O23 | 109.1° | 112.3° |
| C24 | C17 | O25 | 109.1° | 109.7° |
| C24 | C17 | H17 | 108.0° | 109.8° |
| C17 | C24 | C19 | 122.2° | 122.3° |
| C17 | C24 | H24 | 125.1° | 118.9° |
| O25 | C17 | H17 | 110.5° | 109.7° |
| C17 | O25 | H25 | 109.6° | 106.7° |
| O18 | S26 | O31 | 108.1° | 106.4° |
| O18 | S26 | O32 | 110.4° | 106.4° |
| O18 | S26 | O33 | 110.4° | 106.4° |
| C24 | C19 | C27 | 120.6° | 116.8° |
| C19 | C24 | H24 | 112.6° | 118.8° |
| C19 | C27 | O34 | 119.4° | 120.0° |
| C19 | C27 | O35 | 120.9° | 120.0° |
| O28 | S20 | O29 | 109.2° | 112.3° |
| O28 | S20 | O30 | 109.8° | 112.3° |
| O29 | S20 | O30 | 109.6° | 112.4° |
| O31 | S26 | O32 | 108.9° | 112.3° |
| O31 | S26 | O33 | 109.1° | 112.3° |
| O32 | S26 | O33 | 109.9° | 112.4° |
| O34 | C27 | O35 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | C4 | 122.0° | 119.6° |
| C2 | C1 | O3 | H1 | 120.8° | 120.3° |
| C2 | C1 | C4 | H1 | 121.0° | 120.0° |
| C1 | C2 | O5 | C6 | 123.5° | 120.0° |
| C1 | C2 | O5 | H2 | 117.3° | 120.1° |
| C1 | C2 | C6 | H2 | 117.5° | 119.9° |
| C2 | C1 | O3 | C7 | 64.1° | 101.6° |
| C2 | C1 | C4 | C8 | 56.7° | 53.8° |
| C2 | C1 | C4 | O9 | 178.1° | 173.6° |
| C2 | C1 | C4 | H4 | 62.2° | 66.0° |
| C1 | C2 | O5 | C10 | 56.9° | 67.6° |
| C1 | C2 | C6 | O11 | 86.4° | 174.7° |
| C1 | C2 | C6 | H61 | 38.8° | 54.7° |
| C1 | C2 | C6 | H62 | 148.3° | 65.3° |
| O3 | C1 | C4 | H1 | 115.3° | 120.2° |
| O3 | C1 | C2 | O5 | 178.7° | 178.8° |
| O3 | C1 | C2 | C6 | 55.1° | 58.8° |
| O3 | C1 | C2 | H2 | 64.1° | 61.1° |
| O3 | C1 | C4 | C8 | 179.6° | 173.6° |
| O3 | C1 | C4 | O9 | 58.2° | 66.5° |
| O3 | C1 | C4 | H4 | 61.5° | 53.9° |
| C1 | O3 | C7 | C12 | 144.9° | 170.1° |
| C1 | O3 | C7 | O13 | 96.1° | 70.1° |
| C1 | O3 | C7 | H7 | 24.8° | 50.1° |
| C4 | C1 | C2 | O5 | 54.8° | 61.3° |
| C4 | C1 | C2 | C6 | 178.3° | 178.6° |
| C4 | C1 | C2 | H2 | 62.5° | 58.8° |
| C4 | C1 | O3 | C7 | 57.9° | 138.8° |
| C1 | C4 | C8 | O9 | 120.1° | 119.8° |
| C1 | C4 | C8 | H4 | 120.2° | 119.7° |
| C1 | C4 | O9 | H4 | 120.2° | 120.4° |
| C1 | C4 | C8 | C10 | 60.2° | 53.8° |
| C1 | C4 | C8 | N14 | 179.9° | 173.6° |
| C1 | C4 | C8 | H8 | 60.2° | 66.1° |
| C1 | C4 | O9 | HO9 | 180.0° | 179.9° |
| H1 | C1 | C2 | O5 | 63.1° | 58.6° |
| H1 | C1 | C2 | C6 | 60.5° | 61.4° |
| H1 | C1 | C2 | H2 | 179.7° | 178.7° |
| H1 | C1 | O3 | C7 | 175.1° | 18.7° |
| H1 | C1 | C4 | C8 | 64.4° | 66.2° |
| H1 | C1 | C4 | O9 | 57.1° | 53.7° |
| H1 | C1 | C4 | H4 | 176.8° | 174.1° |
| O5 | C2 | C6 | H2 | 117.4° | 119.9° |
| O5 | C2 | C6 | O11 | 38.7° | 65.0° |
| O5 | C2 | C6 | H61 | 163.9° | 175.0° |
| O5 | C2 | C6 | H62 | 86.6° | 55.0° |
| C2 | O5 | C10 | C8 | 58.9° | 67.6° |
| C2 | O5 | C10 | O15 | 62.6° | 52.5° |
| C2 | O5 | C10 | H10 | 177.8° | 172.4° |
| C6 | C2 | O5 | C10 | 179.6° | 172.4° |
| C2 | C6 | O11 | H61 | 125.3° | 120.0° |
| C2 | C6 | O11 | H62 | 125.3° | 120.0° |
| C2 | C6 | H61 | H62 | 117.3° | 120.0° |
| C2 | C6 | O11 | S16 | 149.9° | 180.0° |
| H2 | C2 | O5 | C10 | 60.4° | 52.5° |
| H2 | C2 | C6 | O11 | 156.1° | 54.9° |
| H2 | C2 | C6 | H61 | 78.6° | 65.1° |
| H2 | C2 | C6 | H62 | 30.8° | 174.9° |
| O3 | C7 | C12 | O13 | 120.4° | 119.9° |
| O3 | C7 | C12 | H7 | 118.6° | 120.1° |
| O3 | C7 | O13 | H7 | 118.6° | 120.2° |
| O3 | C7 | C12 | C17 | 61.3° | 171.4° |
| O3 | C7 | C12 | O18 | 179.2° | 51.8° |
| O3 | C7 | C12 | H12 | 59.6° | 69.2° |
| O3 | C7 | O13 | C19 | 70.8° | 176.9° |
| C8 | C4 | O9 | H4 | 118.9° | 120.5° |
| C4 | C8 | C10 | O5 | 60.3° | 61.3° |
| C4 | C8 | C10 | N14 | 119.5° | 119.9° |
| C4 | C8 | C10 | H8 | 120.7° | 119.9° |
| C4 | C8 | N14 | H8 | 120.7° | 120.3° |
| C8 | C4 | O9 | HO9 | 59.1° | 60.8° |
| C4 | C8 | C10 | O15 | 61.1° | 58.8° |
| C4 | C8 | C10 | H10 | 179.3° | 178.6° |
| C4 | C8 | N14 | S20 | 106.0° | 145.0° |
| C4 | C8 | N14 | H14 | 128.8° | 34.9° |
| O9 | C4 | C8 | C10 | 179.6° | 173.6° |
| O9 | C4 | C8 | N14 | 59.8° | 66.6° |
| O9 | C4 | C8 | H8 | 60.0° | 53.7° |
| H4 | C4 | C8 | C10 | 60.0° | 66.0° |
| H4 | C4 | C8 | N14 | 59.9° | 53.9° |
| H4 | C4 | C8 | H8 | 179.6° | 174.1° |
| H4 | C4 | O9 | HO9 | 59.8° | 59.7° |
| O5 | C10 | C8 | O15 | 121.4° | 120.1° |
| O5 | C10 | C8 | H10 | 119.0° | 120.1° |
| O5 | C10 | C8 | N14 | 179.8° | 178.8° |
| O5 | C10 | C8 | H8 | 60.4° | 58.6° |
| O5 | C10 | O15 | H10 | 119.0° | 119.8° |
| O5 | C10 | O15 | H15 | 180.0° | 59.9° |
| O11 | C6 | H61 | H62 | 117.3° | 120.0° |
| C6 | O11 | S16 | O21 | 61.7° | 75.0° |
| C6 | O11 | S16 | O22 | 179.1° | 165.0° |
| C6 | O11 | S16 | O23 | 59.3° | 45.0° |
| H61 | C6 | O11 | S16 | 24.6° | 60.0° |
| H62 | C6 | O11 | S16 | 84.8° | 60.0° |
| C12 | C7 | O13 | H7 | 120.1° | 119.9° |
| C7 | C12 | C17 | O18 | 117.9° | 119.7° |
| C7 | C12 | C17 | H12 | 121.0° | 119.4° |
| C7 | C12 | O18 | H12 | 121.0° | 120.9° |
| C12 | C7 | O13 | C19 | 50.5° | 57.0° |
| C7 | C12 | C17 | C24 | 41.7° | 42.7° |
| C7 | C12 | C17 | O25 | 79.5° | 162.3° |
| C7 | C12 | C17 | H17 | 160.3° | 77.0° |
| C7 | C12 | O18 | S26 | 102.7° | 146.9° |
| O13 | C7 | C12 | C17 | 59.1° | 68.6° |
| O13 | C7 | C12 | O18 | 58.8° | 171.8° |
| O13 | C7 | C12 | H12 | 180.0° | 50.8° |
| C7 | O13 | C19 | C24 | 20.4° | 23.9° |
| C7 | O13 | C19 | C27 | 160.2° | 156.1° |
| H7 | C7 | C12 | C17 | 179.9° | 51.3° |
| H7 | C7 | C12 | O18 | 62.1° | 68.3° |
| H7 | C7 | C12 | H12 | 59.0° | 170.7° |
| H7 | C7 | O13 | C19 | 170.6° | 62.9° |
| C10 | C8 | N14 | H8 | 120.4° | 120.1° |
| C8 | C10 | O15 | H10 | 118.9° | 119.9° |
| C10 | C8 | N14 | S20 | 135.2° | 95.4° |
| C10 | C8 | N14 | H14 | 9.9° | 84.7° |
| C8 | C10 | O15 | H15 | 57.9° | 179.9° |
| N14 | C8 | C10 | O15 | 58.5° | 61.1° |
| N14 | C8 | C10 | H10 | 61.2° | 58.7° |
| C8 | N14 | S20 | H14 | 125.2° | 179.9° |
| C8 | N14 | S20 | O28 | 66.8° | 64.9° |
| C8 | N14 | S20 | O29 | 173.5° | 175.0° |
| C8 | N14 | S20 | O30 | 53.6° | 55.0° |
| H8 | C8 | C10 | O15 | 178.2° | 178.7° |
| H8 | C8 | C10 | H10 | 58.6° | 61.4° |
| H8 | C8 | N14 | S20 | 14.7° | 24.7° |
| H8 | C8 | N14 | H14 | 110.5° | 155.2° |
| H10 | C10 | O15 | H15 | 61.0° | 60.0° |
| O11 | S16 | O21 | O22 | 119.5° | 116.1° |
| O11 | S16 | O21 | O23 | 121.4° | 116.1° |
| O11 | S16 | O22 | O23 | 120.6° | 116.0° |
| C17 | C12 | O18 | H12 | 120.9° | 121.0° |
| C12 | C17 | C24 | O25 | 121.5° | 119.7° |
| C12 | C17 | C24 | H17 | 118.3° | 119.6° |
| C12 | C17 | O25 | H17 | 118.4° | 120.6° |
| C17 | C12 | O18 | S26 | 139.1° | 95.0° |
| C12 | C17 | C24 | C19 | 12.5° | 11.9° |
| C12 | C17 | C24 | H24 | 167.5° | 168.1° |
| C12 | C17 | O25 | H25 | 180.0° | 178.8° |
| O18 | C12 | C17 | C24 | 76.2° | 162.3° |
| O18 | C12 | C17 | O25 | 162.6° | 78.0° |
| O18 | C12 | C17 | H17 | 42.4° | 42.6° |
| C12 | O18 | S26 | O31 | 173.3° | 75.0° |
| C12 | O18 | S26 | O32 | 67.6° | 165.0° |
| C12 | O18 | S26 | O33 | 54.1° | 45.0° |
| H12 | C12 | C17 | C24 | 162.7° | 76.7° |
| H12 | C12 | C17 | O25 | 41.4° | 43.0° |
| H12 | C12 | C17 | H17 | 78.8° | 163.6° |
| H12 | C12 | O18 | S26 | 18.3° | 26.0° |
| O13 | C19 | C24 | C17 | 0.2° | 0.8° |
| O13 | C19 | C24 | C27 | 179.3° | 179.9° |
| O13 | C19 | C24 | H24 | 179.8° | 179.2° |
| O13 | C19 | C27 | O34 | 23.4° | 0.0° |
| O13 | C19 | C27 | O35 | 157.2° | 180.0° |
| N14 | S20 | O28 | O29 | 119.8° | 116.1° |
| N14 | S20 | O28 | O30 | 120.0° | 116.1° |
| N14 | S20 | O29 | O30 | 119.6° | 116.0° |
| H14 | N14 | S20 | O28 | 168.0° | 115.0° |
| H14 | N14 | S20 | O29 | 48.2° | 5.1° |
| H14 | N14 | S20 | O30 | 71.7° | 125.1° |
| O21 | S16 | O22 | O23 | 119.3° | 127.9° |
| C24 | C17 | O25 | H17 | 118.7° | 120.7° |
| C17 | C24 | C19 | H24 | 180.0° | 180.0° |
| C17 | C24 | C19 | C27 | 179.1° | 179.2° |
| C24 | C17 | O25 | H25 | 57.1° | 60.0° |
| O25 | C17 | C24 | C19 | 109.0° | 131.6° |
| O25 | C17 | C24 | H24 | 71.0° | 48.4° |
| H17 | C17 | C24 | C19 | 130.8° | 107.7° |
| H17 | C17 | C24 | H24 | 49.2° | 72.3° |
| H17 | C17 | O25 | H25 | 61.6° | 60.6° |
| O18 | S26 | O31 | O32 | 120.0° | 116.0° |
| O18 | S26 | O31 | O33 | 120.1° | 116.1° |
| O18 | S26 | O32 | O33 | 122.0° | 116.1° |
| C24 | C19 | C27 | O34 | 156.0° | 180.0° |
| C24 | C19 | C27 | O35 | 23.4° | 0.0° |
| C27 | C19 | C24 | H24 | 0.9° | 0.8° |
| C19 | C27 | O34 | O35 | 179.4° | 180.0° |
| O28 | S20 | O29 | O30 | 120.3° | 127.8° |
| O31 | S26 | O32 | O33 | 119.4° | 127.9° |
