Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S81 | O82 | sing | 1.63Å | 1.37Å | |
| S81 | O8Q | doub | 1.45Å | 54.16Å | |
| S81 | O8R | doub | 1.45Å | 54.16Å | |
| S81 | O8S | sing | 1.63Å | 54.16Å | |
| O82 | C83 | sing | 1.43Å | 1.45Å | |
| C83 | C84 | sing | 1.54Å | 1.59Å | |
| C83 | C8C | sing | 1.53Å | 1.55Å | |
| C83 | H83 | sing | 1.09Å | 1.12Å | |
| C84 | O85 | sing | 1.43Å | 1.47Å | |
| C84 | C86 | sing | 1.53Å | 1.59Å | |
| C84 | H84 | sing | 1.10Å | 1.12Å | |
| O85 | C8O | sing | 1.43Å | 1.51Å | |
| C86 | O87 | sing | 1.42Å | 1.45Å | |
| C86 | H861 | sing | 1.09Å | 1.12Å | |
| C86 | H862 | sing | 1.09Å | 1.11Å | |
| O87 | S88 | sing | 1.64Å | 58.01Å | |
| C8C | O8D | sing | 1.42Å | 1.42Å | |
| C8C | C8I | sing | 1.53Å | 1.55Å | |
| C8C | H8C | sing | 1.10Å | 1.11Å | |
| O8D | S8E | sing | 1.63Å | 53.46Å | |
| C8I | O8J | sing | 1.43Å | 1.41Å | |
| C8I | C8O | sing | 1.53Å | 1.61Å | |
| C8I | H8I | sing | 1.10Å | 1.11Å | |
| O8J | S8K | sing | 1.63Å | 54.25Å | |
| C8O | O8P | sing | 1.43Å | 1.43Å | |
| C8O | H8O | sing | 1.09Å | 1.11Å | |
| O8P | H8P | sing | 0.97Å | 0.95Å | |
| S88 | O8A | doub | 1.45Å | 0.00Å | |
| S88 | O8B | doub | 1.45Å | 0.00Å | |
| S88 | O89 | sing | 1.63Å | 0.00Å | |
| O89 | H89 | sing | 0.99Å | 0.95Å | |
| O8S | H8S | sing | 0.99Å | 0.95Å | |
| S8E | O8F | doub | 1.45Å | 0.00Å | |
| S8E | O8G | doub | 1.45Å | 0.00Å | |
| S8E | O8H | sing | 1.63Å | 0.00Å | |
| O8H | H8H | sing | 0.99Å | 0.95Å | |
| S8K | O8L | doub | 1.45Å | 0.00Å | |
| S8K | O8M | doub | 1.45Å | 0.00Å | |
| S8K | O8N | sing | 1.63Å | 0.00Å | |
| O8N | H8N | sing | 0.99Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O82 | S81 | O8Q | 94.6° | 107.4° |
| O82 | S81 | O8R | 94.6° | 109.0° |
| O82 | S81 | O8S | 94.6° | 103.7° |
| S81 | O82 | C83 | 119.9° | 119.7° |
| O8Q | S81 | O8R | 0.0° | 120.1° |
| O8Q | S81 | O8S | 0.0° | 107.6° |
| O8R | S81 | O8S | 0.0° | 107.9° |
| S81 | O8S | H8S | 94.6° | 115.7° |
| O82 | C83 | C84 | 103.9° | 108.3° |
| O82 | C83 | C8C | 107.1° | 107.6° |
| O82 | C83 | H83 | 119.1° | 107.0° |
| C84 | C83 | C8C | 120.5° | 113.5° |
| C84 | C83 | H83 | 105.3° | 109.7° |
| C83 | C84 | O85 | 108.4° | 111.7° |
| C83 | C84 | C86 | 99.4° | 113.7° |
| C83 | C84 | H84 | 117.8° | 108.1° |
| C8C | C83 | H83 | 102.0° | 110.5° |
| C83 | C8C | O8D | 87.7° | 110.0° |
| C83 | C8C | C8I | 101.8° | 111.9° |
| C83 | C8C | H8C | 126.9° | 109.4° |
| O85 | C84 | C86 | 113.1° | 111.2° |
| O85 | C84 | H84 | 105.0° | 105.1° |
| C84 | O85 | C8O | 120.8° | 114.9° |
| C86 | C84 | H84 | 113.3° | 106.6° |
| C84 | C86 | O87 | 110.7° | 108.5° |
| C84 | C86 | H861 | 111.8° | 110.0° |
| C84 | C86 | H862 | 111.8° | 109.9° |
| O85 | C8O | C8I | 120.5° | 110.6° |
| O85 | C8O | O8P | 111.3° | 110.4° |
| O85 | C8O | H8O | 98.9° | 109.3° |
| O87 | C86 | H861 | 111.7° | 109.3° |
| O87 | C86 | H862 | 111.8° | 109.3° |
| C86 | O87 | S88 | 43.4° | 120.0° |
| H861 | C86 | H862 | 98.7° | 109.8° |
| O87 | S88 | O8A | 90.0° | 107.7° |
| O87 | S88 | O8B | 90.0° | 108.8° |
| O87 | S88 | O89 | 90.0° | 103.5° |
| O8D | C8C | C8I | 111.6° | 108.5° |
| O8D | C8C | H8C | 118.9° | 107.7° |
| C8C | O8D | S8E | 106.0° | 119.6° |
| C8I | C8C | H8C | 107.8° | 109.3° |
| C8C | C8I | O8J | 122.9° | 109.5° |
| C8C | C8I | C8O | 116.6° | 111.3° |
| C8C | C8I | H8I | 90.9° | 110.6° |
| O8D | S8E | O8F | 90.0° | 107.3° |
| O8D | S8E | O8G | 90.0° | 109.1° |
| O8D | S8E | O8H | 90.0° | 103.7° |
| O8J | C8I | C8O | 109.7° | 109.6° |
| O8J | C8I | H8I | 101.8° | 106.7° |
| C8I | O8J | S8K | 110.2° | 119.7° |
| C8O | C8I | H8I | 111.5° | 109.1° |
| C8I | C8O | O8P | 106.0° | 108.4° |
| C8I | C8O | H8O | 104.9° | 111.0° |
| O8J | S8K | O8L | 90.0° | 107.5° |
| O8J | S8K | O8M | 90.0° | 109.0° |
| O8J | S8K | O8N | 90.0° | 103.6° |
| O8P | C8O | H8O | 115.4° | 107.0° |
| C8O | O8P | H8P | 111.3° | 106.5° |
| O8A | S88 | O8B | 90.0° | 120.2° |
| O8A | S88 | O89 | 90.0° | 107.5° |
| O8B | S88 | O89 | 90.0° | 107.9° |
| S88 | O89 | H89 | 90.0° | 115.7° |
| O8F | S8E | O8G | 90.0° | 120.1° |
| O8F | S8E | O8H | 90.0° | 107.6° |
| O8G | S8E | O8H | 90.0° | 107.9° |
| S8E | O8H | H8H | 90.0° | 115.7° |
| O8L | S8K | O8M | 90.0° | 120.2° |
| O8L | S8K | O8N | 90.0° | 107.5° |
| O8M | S8K | O8N | 90.0° | 107.9° |
| S8K | O8N | H8N | 90.0° | 115.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O82 | S81 | O8Q | O8R | 90.0° | 125.2° |
| O82 | S81 | O8Q | O8S | 90.0° | 111.0° |
| O82 | S81 | O8R | O8S | 90.0° | 111.9° |
| S81 | O82 | C83 | C84 | 130.5° | 56.9° |
| S81 | O82 | C83 | C8C | 101.0° | 180.0° |
| S81 | O82 | C83 | H83 | 13.8° | 61.2° |
| O82 | S81 | O8S | H8S | 180.0° | 52.4° |
| O8Q | S81 | O8R | O8S | 90.0° | 123.6° |
| O8Q | S81 | O82 | C83 | 117.2° | 59.9° |
| O8Q | S81 | O8S | H8S | 90.0° | 166.0° |
| O8R | S81 | O82 | C83 | 117.2° | 71.7° |
| O8R | S81 | O8S | H8S | 90.0° | 63.1° |
| O8S | S81 | O82 | C83 | 117.2° | 173.6° |
| O82 | C83 | C84 | C8C | 119.8° | 119.4° |
| O82 | C83 | C84 | H83 | 125.9° | 116.5° |
| O82 | C83 | C8C | H83 | 125.8° | 116.5° |
| O82 | C83 | C84 | O85 | 176.1° | 72.9° |
| O82 | C83 | C84 | C86 | 65.5° | 160.3° |
| O82 | C83 | C84 | H84 | 57.2° | 42.2° |
| O82 | C83 | C8C | O8D | 65.7° | 163.6° |
| O82 | C83 | C8C | C8I | 177.3° | 75.8° |
| O82 | C83 | C8C | H8C | 59.4° | 45.5° |
| C84 | C83 | C8C | H83 | 115.9° | 123.7° |
| C83 | C84 | O85 | C86 | 109.2° | 128.2° |
| C83 | C84 | O85 | H84 | 126.7° | 117.0° |
| C83 | C84 | C86 | H84 | 125.8° | 119.0° |
| C83 | C84 | O85 | C8O | 23.9° | 55.9° |
| C83 | C84 | C86 | O87 | 89.6° | 60.4° |
| C83 | C84 | C86 | H861 | 35.6° | 180.0° |
| C83 | C84 | C86 | H862 | 145.1° | 59.1° |
| C84 | C83 | C8C | O8D | 176.1° | 76.6° |
| C84 | C83 | C8C | C8I | 64.5° | 44.1° |
| C84 | C83 | C8C | H8C | 58.8° | 165.3° |
| C8C | C83 | C84 | O85 | 56.3° | 46.5° |
| C8C | C83 | C84 | C86 | 174.6° | 80.3° |
| C8C | C83 | C84 | H84 | 62.6° | 161.6° |
| C83 | C8C | O8D | C8I | 101.8° | 122.7° |
| C83 | C8C | O8D | H8C | 131.7° | 119.2° |
| C83 | C8C | C8I | H8C | 135.4° | 121.3° |
| C83 | C8C | O8D | S8E | 137.6° | 180.0° |
| C83 | C8C | C8I | O8J | 177.0° | 73.1° |
| C83 | C8C | C8I | C8O | 42.4° | 48.2° |
| C83 | C8C | C8I | H8I | 72.3° | 169.6° |
| H83 | C83 | C84 | O85 | 57.9° | 170.7° |
| H83 | C83 | C84 | C86 | 60.4° | 43.9° |
| H83 | C83 | C84 | H84 | 176.9° | 74.2° |
| H83 | C83 | C8C | O8D | 60.1° | 47.1° |
| H83 | C83 | C8C | C8I | 51.5° | 167.7° |
| H83 | C83 | C8C | H8C | 174.8° | 71.0° |
| O85 | C84 | C86 | H84 | 119.5° | 113.9° |
| O85 | C84 | C86 | O87 | 25.1° | 172.5° |
| O85 | C84 | C86 | H861 | 150.3° | 53.0° |
| O85 | C84 | C86 | H862 | 100.2° | 68.0° |
| C84 | O85 | C8O | C8I | 10.7° | 60.9° |
| C84 | O85 | C8O | O8P | 114.3° | 179.1° |
| C84 | O85 | C8O | H8O | 123.9° | 61.6° |
| C86 | C84 | O85 | C8O | 133.1° | 72.2° |
| C84 | C86 | O87 | H861 | 125.3° | 119.9° |
| C84 | C86 | O87 | H862 | 125.3° | 119.9° |
| C84 | C86 | H861 | H862 | 117.7° | 121.1° |
| C84 | C86 | O87 | S88 | 58.6° | 180.0° |
| H84 | C84 | O85 | C8O | 102.8° | 172.9° |
| H84 | C84 | C86 | O87 | 144.6° | 58.6° |
| H84 | C84 | C86 | H861 | 90.2° | 60.9° |
| H84 | C84 | C86 | H862 | 19.3° | 178.1° |
| O85 | C8O | C8I | C8C | 21.5° | 55.7° |
| O85 | C8O | C8I | O8J | 167.0° | 65.5° |
| O85 | C8O | C8I | O8P | 127.4° | 121.1° |
| O85 | C8O | C8I | H8O | 110.0° | 121.5° |
| O85 | C8O | C8I | H8I | 80.9° | 178.0° |
| O85 | C8O | O8P | H8O | 111.6° | 118.9° |
| O85 | C8O | O8P | H8P | 180.0° | 0.3° |
| O87 | C86 | H861 | H862 | 117.7° | 119.9° |
| C86 | O87 | S88 | O8A | 90.0° | 60.0° |
| C86 | O87 | S88 | O8B | 90.0° | 71.7° |
| C86 | O87 | S88 | O89 | 90.0° | 173.7° |
| H861 | C86 | O87 | S88 | 66.7° | 60.1° |
| H862 | C86 | O87 | S88 | 176.2° | 60.1° |
| O87 | S88 | O8A | O8B | 90.0° | 125.2° |
| O87 | S88 | O8A | O89 | 90.0° | 111.0° |
| O87 | S88 | O8B | O89 | 90.0° | 111.7° |
| O87 | S88 | O89 | H89 | 90.0° | 52.2° |
| O8D | C8C | C8I | H8C | 132.4° | 117.1° |
| O8D | C8C | C8I | O8J | 84.9° | 165.3° |
| O8D | C8C | C8I | C8O | 134.6° | 73.4° |
| O8D | C8C | C8I | H8I | 19.9° | 48.1° |
| C8C | O8D | S8E | O8F | 90.0° | 60.0° |
| C8C | O8D | S8E | O8G | 90.0° | 71.6° |
| C8C | O8D | S8E | O8H | 90.0° | 173.6° |
| C8I | C8C | O8D | S8E | 120.6° | 57.3° |
| C8C | C8I | O8J | C8O | 142.9° | 122.3° |
| C8C | C8I | O8J | H8I | 98.9° | 119.7° |
| C8C | C8I | C8O | H8I | 102.5° | 122.3° |
| C8C | C8I | O8J | S8K | 1.6° | 60.0° |
| C8C | C8I | C8O | O8P | 105.9° | 176.8° |
| C8C | C8I | C8O | H8O | 131.5° | 65.9° |
| H8C | C8C | O8D | S8E | 6.0° | 60.8° |
| H8C | C8C | C8I | O8J | 47.5° | 48.2° |
| H8C | C8C | C8I | C8O | 93.0° | 169.5° |
| H8C | C8C | C8I | H8I | 152.2° | 69.0° |
| O8D | S8E | O8F | O8G | 90.0° | 125.2° |
| O8D | S8E | O8F | O8H | 90.0° | 111.0° |
| O8D | S8E | O8G | O8H | 90.0° | 112.0° |
| O8D | S8E | O8H | H8H | 90.0° | 52.5° |
| O8J | C8I | C8O | H8I | 112.0° | 116.5° |
| O8J | C8I | C8O | O8P | 39.6° | 55.6° |
| O8J | C8I | C8O | H8O | 83.0° | 172.9° |
| C8I | O8J | S8K | O8L | 90.0° | 60.0° |
| C8I | O8J | S8K | O8M | 90.0° | 71.7° |
| C8I | O8J | S8K | O8N | 90.0° | 173.6° |
| C8O | C8I | O8J | S8K | 144.5° | 177.7° |
| C8I | C8O | O8P | H8O | 115.7° | 119.9° |
| C8I | C8O | O8P | H8P | 47.3° | 121.0° |
| H8I | C8I | O8J | S8K | 97.2° | 59.7° |
| H8I | C8I | C8O | O8P | 151.7° | 60.8° |
| H8I | C8I | C8O | H8O | 29.0° | 56.5° |
| O8J | S8K | O8L | O8M | 90.0° | 125.2° |
| O8J | S8K | O8L | O8N | 90.0° | 111.0° |
| O8J | S8K | O8M | O8N | 90.0° | 111.9° |
| O8J | S8K | O8N | H8N | 90.0° | 52.4° |
| H8O | C8O | O8P | H8P | 68.4° | 119.2° |
| O8A | S88 | O8B | O89 | 90.0° | 123.6° |
| O8A | S88 | O89 | H89 | 90.0° | 165.9° |
| O8B | S88 | O89 | H89 | 90.0° | 63.1° |
| O8F | S8E | O8G | O8H | 90.0° | 123.6° |
| O8F | S8E | O8H | H8H | 90.0° | 166.0° |
| O8G | S8E | O8H | H8H | 90.0° | 63.1° |
| O8L | S8K | O8M | O8N | 90.0° | 123.7° |
| O8L | S8K | O8N | H8N | 90.0° | 165.9° |
| O8M | S8K | O8N | H8N | 90.0° | 63.1° |






