ST0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| O2 | C7 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | S | sing | 1.81Å | 1.78Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| C | C1 | sing | 1.54Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O2 | C7 | 110.6° | 114.1° |
| O2 | C8 | C9 | 111.5° | 109.4° |
| O2 | C8 | H8 | 109.0° | 109.5° |
| O2 | C8 | H9 | 109.0° | 109.5° |
| O2 | C7 | C6 | 111.5° | 109.4° |
| O2 | C7 | H6 | 109.0° | 109.5° |
| O2 | C7 | H7 | 109.0° | 109.6° |
| C8 | C9 | C5 | 110.1° | 109.2° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C8 | C9 | H18 | 109.3° | 109.5° |
| C8 | C9 | H19 | 109.3° | 109.5° |
| C7 | C6 | C5 | 109.9° | 109.2° |
| C7 | C6 | H4 | 109.4° | 109.5° |
| C7 | C6 | H5 | 109.4° | 109.6° |
| C6 | C7 | H6 | 109.0° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C9 | C5 | C6 | 109.4° | 109.1° |
| C9 | C5 | S | 108.7° | 109.6° |
| C9 | C5 | H3 | 110.5° | 109.6° |
| C5 | C9 | H18 | 109.3° | 109.5° |
| C5 | C9 | H19 | 109.3° | 109.5° |
| C6 | C5 | S | 110.1° | 109.5° |
| C6 | C5 | H3 | 110.6° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | S | O1 | 108.2° | 110.5° |
| C5 | S | O | 108.9° | 110.5° |
| C5 | S | N | 103.3° | 104.4° |
| S | C5 | H3 | 107.5° | 109.5° |
| O1 | S | O | 119.2° | 121.1° |
| O1 | S | N | 108.0° | 104.3° |
| O | S | N | 108.2° | 104.3° |
| S | N | C | 124.1° | 120.0° |
| S | N | H10 | 105.7° | 120.0° |
| C1 | C | N | 114.9° | 110.0° |
| C1 | C | C4 | 102.9° | 106.6° |
| C | C1 | C2 | 104.7° | 104.2° |
| C1 | C | H11 | 108.4° | 110.0° |
| C | C1 | H12 | 110.7° | 110.5° |
| C | C1 | H13 | 110.7° | 110.4° |
| N | C | C4 | 112.9° | 110.1° |
| C | N | H10 | 105.7° | 120.0° |
| N | C | H11 | 109.0° | 110.0° |
| C | C4 | C3 | 104.4° | 106.7° |
| C | C4 | H1 | 110.7° | 110.0° |
| C | C4 | H2 | 110.7° | 110.0° |
| C4 | C | H11 | 108.4° | 110.0° |
| C1 | C2 | C3 | 106.7° | 102.8° |
| C2 | C1 | H12 | 110.6° | 110.5° |
| C2 | C1 | H13 | 110.6° | 110.5° |
| C1 | C2 | H14 | 110.2° | 110.8° |
| C1 | C2 | H15 | 110.1° | 110.8° |
| C2 | C3 | C4 | 106.1° | 104.1° |
| C3 | C2 | H14 | 110.1° | 110.7° |
| C3 | C2 | H15 | 110.2° | 110.7° |
| C2 | C3 | H16 | 110.3° | 110.4° |
| C2 | C3 | H17 | 110.3° | 110.5° |
| C3 | C4 | H1 | 110.7° | 110.0° |
| C3 | C4 | H2 | 110.7° | 110.1° |
| C4 | C3 | H16 | 110.3° | 110.5° |
| C4 | C3 | H17 | 110.3° | 110.6° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 110.6° |
| H14 | C2 | H15 | 109.5° | 110.9° |
| H16 | C3 | H17 | 109.5° | 110.6° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | C9 | H8 | 120.3° | 120.0° |
| O2 | C8 | C9 | H9 | 120.3° | 120.0° |
| C8 | O2 | C7 | C6 | 61.7° | 61.2° |
| O2 | C8 | C9 | C5 | 57.2° | 57.6° |
| C8 | O2 | C7 | H6 | 178.0° | 58.8° |
| C8 | O2 | C7 | H7 | 58.6° | 178.8° |
| O2 | C8 | H8 | H9 | 119.1° | 120.0° |
| O2 | C8 | C9 | H18 | 177.3° | 62.3° |
| O2 | C8 | C9 | H19 | 62.9° | 177.5° |
| C7 | O2 | C8 | C9 | 61.2° | 61.2° |
| O2 | C7 | C6 | H6 | 120.3° | 119.9° |
| O2 | C7 | C6 | H7 | 120.3° | 120.1° |
| O2 | C7 | C6 | C5 | 57.9° | 57.6° |
| O2 | C7 | C6 | H4 | 62.1° | 177.5° |
| O2 | C7 | C6 | H5 | 178.0° | 62.3° |
| O2 | C7 | H6 | H7 | 119.1° | 120.1° |
| C7 | O2 | C8 | H8 | 59.1° | 178.8° |
| C7 | O2 | C8 | H9 | 178.5° | 58.8° |
| C8 | C9 | C5 | H18 | 120.1° | 119.9° |
| C8 | C9 | C5 | H19 | 120.1° | 119.9° |
| C8 | C9 | C5 | C6 | 52.8° | 57.0° |
| C8 | C9 | C5 | S | 173.1° | 176.8° |
| C8 | C9 | C5 | H3 | 69.1° | 62.9° |
| C9 | C8 | H8 | H9 | 119.1° | 120.0° |
| C8 | C9 | H18 | H19 | 119.7° | 120.1° |
| C7 | C6 | C5 | C9 | 53.1° | 56.9° |
| C7 | C6 | C5 | H4 | 120.1° | 119.9° |
| C7 | C6 | C5 | H5 | 120.1° | 119.9° |
| C7 | C6 | C5 | S | 172.5° | 176.9° |
| C7 | C6 | C5 | H3 | 68.8° | 63.0° |
| C7 | C6 | H4 | H5 | 119.8° | 120.2° |
| C6 | C7 | H6 | H7 | 119.1° | 120.0° |
| C9 | C5 | C6 | S | 119.4° | 119.9° |
| C9 | C5 | C6 | H3 | 121.9° | 119.9° |
| C9 | C5 | S | H3 | 119.7° | 120.2° |
| C9 | C5 | S | O1 | 54.8° | 170.5° |
| C9 | C5 | S | O | 76.1° | 52.8° |
| C9 | C5 | S | N | 169.2° | 58.9° |
| C9 | C5 | C6 | H4 | 66.9° | 176.9° |
| C9 | C5 | C6 | H5 | 173.2° | 63.0° |
| C5 | C9 | C8 | H8 | 63.1° | 177.6° |
| C5 | C9 | C8 | H9 | 177.5° | 62.4° |
| C5 | C9 | H18 | H19 | 119.7° | 120.2° |
| C6 | C5 | S | H3 | 120.5° | 120.1° |
| C6 | C5 | S | O1 | 174.6° | 69.9° |
| C6 | C5 | S | O | 43.7° | 66.9° |
| C6 | C5 | S | N | 71.0° | 178.5° |
| C5 | C6 | H4 | H5 | 119.8° | 120.1° |
| C5 | C6 | C7 | H6 | 178.3° | 62.4° |
| C5 | C6 | C7 | H7 | 62.4° | 177.6° |
| C6 | C5 | C9 | H18 | 172.9° | 63.0° |
| C6 | C5 | C9 | H19 | 67.3° | 176.9° |
| C5 | S | O1 | O | 125.0° | 131.5° |
| C5 | S | O1 | N | 111.2° | 111.7° |
| C5 | S | O | N | 111.6° | 111.7° |
| C5 | S | N | C | 63.8° | 65.3° |
| S | C5 | C6 | H4 | 52.5° | 63.2° |
| S | C5 | C6 | H5 | 67.4° | 56.9° |
| C5 | S | N | H10 | 174.2° | 114.7° |
| S | C5 | C9 | H18 | 66.8° | 56.9° |
| S | C5 | C9 | H19 | 52.9° | 63.3° |
| O1 | S | O | N | 123.8° | 116.8° |
| O1 | S | N | C | 50.6° | 50.8° |
| O1 | S | C5 | H3 | 64.9° | 50.2° |
| O1 | S | N | H10 | 71.4° | 129.2° |
| O | S | N | C | 179.1° | 178.7° |
| O | S | C5 | H3 | 164.2° | 173.0° |
| O | S | N | H10 | 58.9° | 1.3° |
| S | N | C | C1 | 54.5° | 144.7° |
| S | N | C | H10 | 122.0° | 180.0° |
| S | N | C | C4 | 172.1° | 98.0° |
| N | S | C5 | H3 | 49.5° | 61.4° |
| S | N | C | H11 | 67.3° | 23.3° |
| C1 | C | N | C4 | 117.6° | 117.2° |
| C1 | C | N | H11 | 121.9° | 121.4° |
| C1 | C | C4 | H11 | 114.7° | 119.3° |
| C | C1 | C2 | H12 | 119.2° | 118.7° |
| C | C1 | C2 | H13 | 119.3° | 118.6° |
| C | C1 | C2 | C3 | 20.7° | 37.9° |
| C1 | C | C4 | C3 | 38.3° | 0.0° |
| C1 | C | C4 | H1 | 80.9° | 119.3° |
| C1 | C | C4 | H2 | 157.5° | 119.3° |
| C1 | C | N | H10 | 67.5° | 35.2° |
| C | C1 | H12 | H13 | 122.2° | 122.6° |
| C | C1 | C2 | H14 | 98.8° | 80.4° |
| C | C1 | C2 | H15 | 140.3° | 156.2° |
| N | C | C4 | H11 | 120.9° | 121.4° |
| N | C | C1 | C2 | 159.5° | 142.9° |
| N | C | C4 | C3 | 162.7° | 119.3° |
| N | C | C4 | H1 | 43.5° | 0.0° |
| N | C | C4 | H2 | 78.1° | 121.3° |
| N | C | C1 | H12 | 81.3° | 98.4° |
| N | C | C1 | H13 | 40.2° | 24.3° |
| C4 | C | C1 | C2 | 36.3° | 23.6° |
| C | C4 | C3 | C2 | 25.6° | 23.6° |
| C | C4 | C3 | H1 | 119.2° | 119.3° |
| C | C4 | C3 | H2 | 119.2° | 119.3° |
| C | C4 | H1 | H2 | 122.3° | 121.4° |
| C4 | C | N | H10 | 50.1° | 82.0° |
| C4 | C | C1 | H12 | 155.6° | 142.3° |
| C4 | C | C1 | H13 | 82.9° | 95.1° |
| C | C4 | C3 | H16 | 93.8° | 95.0° |
| C | C4 | C3 | H17 | 145.1° | 142.2° |
| C1 | C2 | C3 | H14 | 119.6° | 118.3° |
| C1 | C2 | C3 | H15 | 119.6° | 118.3° |
| C1 | C2 | C3 | C4 | 3.0° | 37.9° |
| C2 | C1 | C | H11 | 78.3° | 95.7° |
| C2 | C1 | H12 | H13 | 122.2° | 122.7° |
| C1 | C2 | H14 | H15 | 121.3° | 123.4° |
| C1 | C2 | C3 | H16 | 116.5° | 80.7° |
| C1 | C2 | C3 | H17 | 122.5° | 156.6° |
| C2 | C3 | C4 | H16 | 119.5° | 118.6° |
| C2 | C3 | C4 | H17 | 119.4° | 118.7° |
| C2 | C3 | C4 | H1 | 93.6° | 142.9° |
| C2 | C3 | C4 | H2 | 144.8° | 95.8° |
| C3 | C2 | C1 | H12 | 140.0° | 156.6° |
| C3 | C2 | C1 | H13 | 98.5° | 80.7° |
| C3 | C2 | H14 | H15 | 121.3° | 123.2° |
| C2 | C3 | H16 | H17 | 121.5° | 122.6° |
| C3 | C4 | H1 | H2 | 122.3° | 121.4° |
| C3 | C4 | C | H11 | 76.4° | 119.3° |
| C4 | C3 | C2 | H14 | 122.6° | 80.4° |
| C4 | C3 | C2 | H15 | 116.6° | 156.2° |
| C4 | C3 | H16 | H17 | 121.6° | 122.7° |
| H1 | C4 | C | H11 | 164.4° | 121.4° |
| H1 | C4 | C3 | H16 | 146.9° | 24.3° |
| H1 | C4 | C3 | H17 | 25.9° | 98.5° |
| H2 | C4 | C | H11 | 42.8° | 0.1° |
| H2 | C4 | C3 | H16 | 25.3° | 145.6° |
| H2 | C4 | C3 | H17 | 95.7° | 22.9° |
| H3 | C5 | C6 | H4 | 171.1° | 56.9° |
| H3 | C5 | C6 | H5 | 51.2° | 177.1° |
| H3 | C5 | C9 | H18 | 51.0° | 177.1° |
| H3 | C5 | C9 | H19 | 170.7° | 57.0° |
| H4 | C6 | C7 | H6 | 58.2° | 57.5° |
| H4 | C6 | C7 | H7 | 177.6° | 62.5° |
| H5 | C6 | C7 | H6 | 61.7° | 177.7° |
| H5 | C6 | C7 | H7 | 57.7° | 57.7° |
| H8 | C8 | C9 | H18 | 56.9° | 57.7° |
| H8 | C8 | C9 | H19 | 176.8° | 62.4° |
| H9 | C8 | C9 | H18 | 62.4° | 177.7° |
| H9 | C8 | C9 | H19 | 57.4° | 57.6° |
| H10 | N | C | H11 | 170.7° | 156.6° |
| H11 | C | C1 | H12 | 40.9° | 23.0° |
| H11 | C | C1 | H13 | 162.4° | 145.7° |
| H12 | C1 | C2 | H14 | 20.4° | 38.3° |
| H12 | C1 | C2 | H15 | 100.4° | 85.1° |
| H13 | C1 | C2 | H14 | 141.9° | 161.0° |
| H13 | C1 | C2 | H15 | 21.1° | 37.6° |
| H14 | C2 | C3 | H16 | 3.1° | 160.9° |
| H14 | C2 | C3 | H17 | 118.0° | 38.3° |
| H15 | C2 | C3 | H16 | 124.0° | 37.6° |
| H15 | C2 | C3 | H17 | 2.9° | 85.0° |
