OSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | S12 | sing | 1.81Å | 1.80Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | S9 | sing | 1.81Å | 1.83Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| S9 | C10 | sing | 1.81Å | 1.81Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| N11 | HN11 | sing | 1.01Å | 1.02Å | |
| N11 | HN12 | sing | 1.01Å | 1.02Å | |
| S12 | S13 | sing | 2.05Å | 2.03Å | |
| S13 | C14 | sing | 1.81Å | 1.80Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| O16 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.2° | 120.0° |
| O1 | C1 | C2 | 123.7° | 120.0° |
| O2 | C1 | C2 | 115.0° | 120.0° |
| C1 | O2 | HO2 | 121.2° | 120.0° |
| C1 | C2 | C3 | 117.8° | 109.5° |
| C1 | C2 | H21 | 109.2° | 109.5° |
| C1 | C2 | H22 | 109.3° | 109.5° |
| C3 | C2 | H21 | 109.2° | 109.5° |
| C3 | C2 | H22 | 109.2° | 109.4° |
| C2 | C3 | C4 | 108.3° | 109.5° |
| C2 | C3 | H31 | 112.7° | 109.5° |
| C2 | C3 | H32 | 112.7° | 109.4° |
| H21 | C2 | H22 | 100.9° | 109.5° |
| C4 | C3 | H31 | 112.6° | 109.5° |
| C4 | C3 | H32 | 112.6° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C3 | C4 | H41 | 111.7° | 109.5° |
| C3 | C4 | H42 | 111.7° | 109.4° |
| H31 | C3 | H32 | 97.8° | 109.5° |
| C5 | C4 | H41 | 111.7° | 109.4° |
| C5 | C4 | H42 | 111.7° | 109.5° |
| C4 | C5 | C6 | 115.3° | 109.5° |
| C4 | C5 | H51 | 110.1° | 109.5° |
| C4 | C5 | H52 | 110.1° | 109.5° |
| H41 | C4 | H42 | 98.7° | 109.5° |
| C6 | C5 | H51 | 110.1° | 109.4° |
| C6 | C5 | H52 | 110.1° | 109.5° |
| C5 | C6 | C7 | 111.1° | 109.4° |
| C5 | C6 | S12 | 110.3° | 109.5° |
| C5 | C6 | H6 | 107.5° | 109.5° |
| H51 | C5 | H52 | 100.2° | 109.5° |
| C7 | C6 | S12 | 108.4° | 109.5° |
| C7 | C6 | H6 | 109.4° | 109.5° |
| C6 | C7 | C8 | 117.9° | 109.5° |
| C6 | C7 | H71 | 109.2° | 109.5° |
| C6 | C7 | H72 | 109.2° | 109.5° |
| S12 | C6 | H6 | 110.3° | 109.5° |
| C6 | S12 | S13 | 116.6° | 100.0° |
| C8 | C7 | H71 | 109.2° | 109.4° |
| C8 | C7 | H72 | 109.2° | 109.5° |
| C7 | C8 | S9 | 116.3° | 109.5° |
| C7 | C8 | H81 | 109.7° | 109.4° |
| C7 | C8 | H82 | 109.7° | 109.5° |
| H71 | C7 | H72 | 100.9° | 109.5° |
| S9 | C8 | H81 | 109.7° | 109.5° |
| S9 | C8 | H82 | 109.7° | 109.6° |
| C8 | S9 | C10 | 100.0° | 100.0° |
| H81 | C8 | H82 | 100.5° | 109.4° |
| S9 | C10 | N11 | 113.4° | 109.5° |
| S9 | C10 | H101 | 110.8° | 109.5° |
| S9 | C10 | H102 | 110.8° | 109.5° |
| N11 | C10 | H101 | 110.7° | 109.5° |
| N11 | C10 | H102 | 110.7° | 109.5° |
| C10 | N11 | HN11 | 113.5° | 106.7° |
| C10 | N11 | HN12 | 110.8° | 106.7° |
| H101 | C10 | H102 | 99.6° | 109.4° |
| HN11 | N11 | HN12 | 110.7° | 106.7° |
| S12 | S13 | C14 | 106.2° | 100.0° |
| S13 | C14 | C15 | 112.6° | 109.5° |
| S13 | C14 | H141 | 111.1° | 109.5° |
| S13 | C14 | H142 | 111.1° | 109.4° |
| C15 | C14 | H141 | 111.1° | 109.5° |
| C15 | C14 | H142 | 111.1° | 109.4° |
| C14 | C15 | O16 | 113.2° | 109.4° |
| C14 | C15 | H151 | 110.9° | 109.5° |
| C14 | C15 | H152 | 110.9° | 109.4° |
| H141 | C14 | H142 | 99.3° | 109.5° |
| O16 | C15 | H151 | 110.9° | 109.4° |
| O16 | C15 | H152 | 110.8° | 109.4° |
| C15 | O16 | HO6 | 113.1° | 106.8° |
| H151 | C15 | H152 | 99.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.6° | 180.0° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 50.1° | 0.0° |
| O1 | C1 | C2 | H21 | 75.2° | 120.0° |
| O1 | C1 | C2 | H22 | 175.3° | 120.0° |
| O2 | C1 | C2 | C3 | 130.3° | 180.0° |
| O2 | C1 | C2 | H21 | 104.4° | 60.0° |
| O2 | C1 | C2 | H22 | 5.1° | 60.0° |
| C2 | C1 | O2 | HO2 | 0.4° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 115.0° | 120.0° |
| C1 | C2 | C3 | C4 | 144.3° | 180.0° |
| C1 | C2 | C3 | H31 | 19.0° | 60.0° |
| C1 | C2 | C3 | H32 | 90.5° | 60.0° |
| C3 | C2 | H21 | H22 | 114.9° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.6° | 120.0° |
| C2 | C3 | C4 | C5 | 86.4° | 179.9° |
| C2 | C3 | C4 | H41 | 38.9° | 60.0° |
| C2 | C3 | C4 | H42 | 148.4° | 60.0° |
| H21 | C2 | C3 | C4 | 90.4° | 59.9° |
| H21 | C2 | C3 | H31 | 144.3° | 180.0° |
| H21 | C2 | C3 | H32 | 34.8° | 60.0° |
| H22 | C2 | C3 | C4 | 19.0° | 60.0° |
| H22 | C2 | C3 | H31 | 106.3° | 60.0° |
| H22 | C2 | C3 | H32 | 144.2° | 180.0° |
| C4 | C3 | H31 | H32 | 118.5° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.6° | 120.0° |
| C3 | C4 | C5 | C6 | 172.2° | 174.8° |
| C3 | C4 | C5 | H51 | 62.5° | 54.9° |
| C3 | C4 | C5 | H52 | 46.9° | 65.2° |
| H31 | C3 | C4 | C5 | 148.3° | 60.0° |
| H31 | C3 | C4 | H41 | 86.4° | 180.0° |
| H31 | C3 | C4 | H42 | 23.1° | 60.0° |
| H32 | C3 | C4 | C5 | 38.9° | 60.0° |
| H32 | C3 | C4 | H41 | 164.2° | 60.0° |
| H32 | C3 | C4 | H42 | 86.4° | 180.0° |
| C5 | C4 | H41 | H42 | 117.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.1° |
| C4 | C5 | H51 | H52 | 115.9° | 120.1° |
| C4 | C5 | C6 | C7 | 64.2° | 65.5° |
| C4 | C5 | C6 | S12 | 175.7° | 174.6° |
| C4 | C5 | C6 | H6 | 55.5° | 54.5° |
| H41 | C4 | C5 | C6 | 46.9° | 65.2° |
| H41 | C4 | C5 | H51 | 172.1° | 174.8° |
| H41 | C4 | C5 | H52 | 78.4° | 54.8° |
| H42 | C4 | C5 | C6 | 62.5° | 54.8° |
| H42 | C4 | C5 | H51 | 62.7° | 65.1° |
| H42 | C4 | C5 | H52 | 172.2° | 174.8° |
| C6 | C5 | H51 | H52 | 115.9° | 120.0° |
| C5 | C6 | C7 | S12 | 121.3° | 119.9° |
| C5 | C6 | C7 | H6 | 118.5° | 120.0° |
| C5 | C6 | S12 | H6 | 118.5° | 120.0° |
| C5 | C6 | C7 | C8 | 178.9° | 179.9° |
| C5 | C6 | C7 | H71 | 55.8° | 60.0° |
| C5 | C6 | C7 | H72 | 53.6° | 60.0° |
| C5 | C6 | S12 | S13 | 38.5° | 71.1° |
| H51 | C5 | C6 | C7 | 61.1° | 174.6° |
| H51 | C5 | C6 | S12 | 59.1° | 54.6° |
| H51 | C5 | C6 | H6 | 179.3° | 65.4° |
| H52 | C5 | C6 | C7 | 170.5° | 54.6° |
| H52 | C5 | C6 | S12 | 50.4° | 65.3° |
| H52 | C5 | C6 | H6 | 69.8° | 174.6° |
| C7 | C6 | S12 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 115.0° | 120.0° |
| C6 | C7 | C8 | S9 | 169.0° | 180.0° |
| C6 | C7 | C8 | H81 | 65.8° | 60.0° |
| C6 | C7 | C8 | H82 | 43.7° | 59.9° |
| C7 | C6 | S12 | S13 | 160.3° | 168.9° |
| S12 | C6 | C7 | C8 | 57.7° | 60.0° |
| S12 | C6 | C7 | H71 | 177.1° | 60.0° |
| S12 | C6 | C7 | H72 | 67.6° | 180.0° |
| C6 | S12 | S13 | C14 | 93.6° | 90.0° |
| H6 | C6 | C7 | C8 | 62.6° | 60.0° |
| H6 | C6 | C7 | H71 | 62.7° | 180.0° |
| H6 | C6 | C7 | H72 | 172.1° | 60.0° |
| H6 | C6 | S12 | S13 | 80.0° | 48.9° |
| C8 | C7 | H71 | H72 | 114.9° | 120.0° |
| C7 | C8 | S9 | H81 | 125.2° | 119.9° |
| C7 | C8 | S9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 115.5° | 120.0° |
| C7 | C8 | S9 | C10 | 126.9° | 180.0° |
| H71 | C7 | C8 | S9 | 43.7° | 60.1° |
| H71 | C7 | C8 | H81 | 168.9° | 179.9° |
| H71 | C7 | C8 | H82 | 81.6° | 60.1° |
| H72 | C7 | C8 | S9 | 65.7° | 59.9° |
| H72 | C7 | C8 | H81 | 59.5° | 60.1° |
| H72 | C7 | C8 | H82 | 169.0° | 180.0° |
| S9 | C8 | H81 | H82 | 115.5° | 120.0° |
| C8 | S9 | C10 | N11 | 102.0° | 180.0° |
| C8 | S9 | C10 | H101 | 23.3° | 60.0° |
| C8 | S9 | C10 | H102 | 132.8° | 59.9° |
| H81 | C8 | S9 | C10 | 1.6° | 60.0° |
| H82 | C8 | S9 | C10 | 107.9° | 59.9° |
| S9 | C10 | N11 | H101 | 125.3° | 120.0° |
| S9 | C10 | N11 | H102 | 125.3° | 120.1° |
| S9 | C10 | H101 | H102 | 116.7° | 120.0° |
| S9 | C10 | N11 | HN11 | 180.0° | 180.0° |
| S9 | C10 | N11 | HN12 | 54.7° | 66.2° |
| N11 | C10 | H101 | H102 | 116.6° | 120.0° |
| C10 | N11 | HN11 | HN12 | 125.3° | 113.7° |
| H101 | C10 | N11 | HN11 | 54.8° | 59.9° |
| H101 | C10 | N11 | HN12 | 70.6° | 53.8° |
| H102 | C10 | N11 | HN11 | 54.7° | 60.0° |
| H102 | C10 | N11 | HN12 | 180.0° | 173.7° |
| S12 | S13 | C14 | C15 | 51.8° | 60.0° |
| S12 | S13 | C14 | H141 | 73.4° | 180.0° |
| S12 | S13 | C14 | H142 | 177.1° | 60.0° |
| S13 | C14 | C15 | H141 | 125.2° | 120.1° |
| S13 | C14 | C15 | H142 | 125.3° | 119.9° |
| S13 | C14 | H141 | H142 | 117.0° | 120.0° |
| S13 | C14 | C15 | O16 | 56.5° | 180.0° |
| S13 | C14 | C15 | H151 | 68.8° | 60.0° |
| S13 | C14 | C15 | H152 | 178.2° | 60.1° |
| C15 | C14 | H141 | H142 | 116.9° | 120.0° |
| C14 | C15 | O16 | H151 | 125.3° | 120.0° |
| C14 | C15 | O16 | H152 | 125.3° | 119.9° |
| C14 | C15 | H151 | H152 | 116.7° | 120.1° |
| C14 | C15 | O16 | HO6 | 180.0° | 179.9° |
| H141 | C14 | C15 | O16 | 178.3° | 60.0° |
| H141 | C14 | C15 | H151 | 56.4° | 179.9° |
| H141 | C14 | C15 | H152 | 53.0° | 59.9° |
| H142 | C14 | C15 | O16 | 68.8° | 60.0° |
| H142 | C14 | C15 | H151 | 165.9° | 59.9° |
| H142 | C14 | C15 | H152 | 56.4° | 180.0° |
| O16 | C15 | H151 | H152 | 116.7° | 120.0° |
| H151 | C15 | O16 | HO6 | 54.7° | 60.0° |
| H152 | C15 | O16 | HO6 | 54.7° | 60.0° |
