VWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | S1 | sing | 1.82Å | 1.77Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | C7 | sing | 1.82Å | 1.76Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| O1 | C2 | sing | 1.45Å | 1.45Å | |
| O1 | C3 | sing | 1.34Å | 1.33Å | |
| C3 | O2 | doub | 1.21Å | 1.20Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C6 | C5 | 110.0° | 108.7° |
| C6 | S1 | O4 | 109.1° | 108.7° |
| C6 | S1 | O3 | 109.7° | 108.7° |
| C6 | S1 | C7 | 98.2° | 101.0° |
| S1 | C6 | H11 | 109.4° | 109.5° |
| S1 | C6 | H10 | 109.3° | 109.6° |
| C6 | C5 | N1 | 111.9° | 110.0° |
| C6 | C5 | H9 | 108.8° | 109.4° |
| C6 | C5 | H8 | 108.8° | 109.3° |
| C5 | C6 | H11 | 109.3° | 109.6° |
| C5 | C6 | H10 | 109.4° | 109.7° |
| O4 | S1 | O3 | 118.6° | 119.4° |
| O4 | S1 | C7 | 110.3° | 108.8° |
| O3 | S1 | C7 | 109.1° | 108.7° |
| S1 | C7 | C8 | 108.8° | 108.7° |
| S1 | C7 | H12 | 109.6° | 109.6° |
| S1 | C7 | H13 | 109.6° | 109.8° |
| C5 | N1 | C4 | 110.5° | 111.1° |
| C5 | N1 | C8 | 110.5° | 112.4° |
| N1 | C5 | H9 | 108.9° | 109.4° |
| N1 | C5 | H8 | 108.9° | 109.4° |
| C4 | N1 | C8 | 110.0° | 111.0° |
| N1 | C4 | C3 | 113.2° | 109.4° |
| N1 | C4 | H7 | 108.5° | 109.6° |
| N1 | C4 | H6 | 108.5° | 109.5° |
| N1 | C8 | C7 | 112.4° | 109.9° |
| N1 | C8 | H14 | 108.7° | 109.4° |
| N1 | C8 | H15 | 108.8° | 109.4° |
| C8 | C7 | H12 | 109.7° | 109.6° |
| C8 | C7 | H13 | 109.7° | 109.6° |
| C7 | C8 | H14 | 108.8° | 109.4° |
| C7 | C8 | H15 | 108.7° | 109.4° |
| C4 | C3 | O1 | 109.1° | 120.0° |
| C4 | C3 | O2 | 125.2° | 120.0° |
| C3 | C4 | H7 | 108.5° | 109.4° |
| C3 | C4 | H6 | 108.6° | 109.4° |
| C1 | C2 | O1 | 107.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H5 | 110.0° | 109.5° |
| C1 | C2 | H4 | 110.0° | 109.5° |
| C2 | O1 | C3 | 117.2° | 117.0° |
| O1 | C2 | H5 | 110.0° | 109.4° |
| O1 | C2 | H4 | 110.0° | 109.5° |
| O1 | C3 | O2 | 125.7° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.4° |
| H11 | C6 | H10 | 109.4° | 109.8° |
| H12 | C7 | H13 | 109.5° | 109.6° |
| H14 | C8 | H15 | 109.5° | 109.3° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C6 | C5 | H11 | 120.1° | 119.7° |
| S1 | C6 | C5 | H10 | 120.1° | 119.8° |
| C6 | S1 | O4 | O3 | 126.5° | 125.3° |
| C6 | S1 | O4 | C7 | 106.7° | 109.2° |
| C6 | S1 | O3 | C7 | 106.5° | 109.1° |
| S1 | C6 | C5 | N1 | 63.7° | 62.6° |
| C6 | S1 | C7 | C8 | 57.2° | 52.3° |
| S1 | C6 | C5 | H9 | 56.6° | 177.3° |
| S1 | C6 | C5 | H8 | 175.9° | 57.5° |
| S1 | C6 | H11 | H10 | 119.8° | 120.4° |
| C6 | S1 | C7 | H12 | 62.7° | 172.1° |
| C6 | S1 | C7 | H13 | 177.1° | 67.5° |
| C5 | C6 | S1 | O4 | 171.7° | 166.7° |
| C5 | C6 | S1 | O3 | 56.8° | 62.0° |
| C5 | C6 | S1 | C7 | 56.9° | 52.3° |
| C6 | C5 | N1 | H9 | 120.4° | 120.1° |
| C6 | C5 | N1 | H8 | 120.4° | 120.1° |
| C6 | C5 | N1 | C4 | 173.8° | 163.0° |
| C6 | C5 | N1 | C8 | 64.1° | 71.9° |
| C6 | C5 | H9 | H8 | 118.9° | 119.7° |
| C5 | C6 | H11 | H10 | 119.8° | 120.5° |
| O4 | S1 | O3 | C7 | 127.3° | 125.6° |
| O4 | S1 | C7 | C8 | 171.1° | 166.6° |
| O4 | S1 | C6 | H11 | 68.2° | 47.0° |
| O4 | S1 | C6 | H10 | 51.6° | 73.5° |
| O4 | S1 | C7 | H12 | 51.1° | 73.6° |
| O4 | S1 | C7 | H13 | 69.1° | 46.8° |
| O3 | S1 | C7 | C8 | 57.1° | 61.9° |
| O3 | S1 | C6 | H11 | 63.2° | 178.3° |
| O3 | S1 | C6 | H10 | 176.9° | 57.8° |
| O3 | S1 | C7 | H12 | 177.0° | 57.9° |
| O3 | S1 | C7 | H13 | 62.8° | 178.3° |
| S1 | C7 | C8 | N1 | 65.6° | 62.6° |
| S1 | C7 | C8 | H12 | 119.9° | 119.8° |
| S1 | C7 | C8 | H13 | 119.9° | 119.9° |
| C7 | S1 | C6 | H11 | 177.0° | 67.4° |
| C7 | S1 | C6 | H10 | 63.2° | 172.1° |
| S1 | C7 | H12 | H13 | 120.3° | 120.5° |
| S1 | C7 | C8 | H14 | 54.9° | 57.5° |
| S1 | C7 | C8 | H15 | 174.0° | 177.2° |
| C5 | N1 | C4 | C8 | 122.3° | 125.9° |
| C5 | N1 | C8 | C7 | 65.6° | 71.9° |
| C5 | N1 | C4 | C3 | 128.8° | 64.1° |
| C5 | N1 | C4 | H7 | 110.6° | 175.9° |
| C5 | N1 | C4 | H6 | 8.2° | 55.8° |
| N1 | C5 | H9 | H8 | 118.9° | 119.8° |
| N1 | C5 | C6 | H11 | 176.2° | 57.1° |
| N1 | C5 | C6 | H10 | 56.4° | 177.6° |
| C5 | N1 | C8 | H14 | 54.8° | 48.2° |
| C5 | N1 | C8 | H15 | 174.0° | 167.9° |
| C4 | N1 | C8 | C7 | 172.1° | 163.0° |
| N1 | C4 | C3 | H7 | 120.5° | 120.1° |
| N1 | C4 | C3 | H6 | 120.5° | 120.0° |
| N1 | C4 | C3 | O1 | 136.4° | 179.9° |
| N1 | C4 | C3 | O2 | 41.5° | 0.0° |
| N1 | C4 | H7 | H6 | 118.2° | 120.1° |
| C4 | N1 | C5 | H9 | 65.8° | 42.9° |
| C4 | N1 | C5 | H8 | 53.5° | 76.9° |
| C4 | N1 | C8 | H14 | 67.5° | 76.9° |
| C4 | N1 | C8 | H15 | 51.6° | 42.8° |
| N1 | C8 | C7 | H14 | 120.4° | 120.1° |
| N1 | C8 | C7 | H15 | 120.4° | 120.2° |
| C8 | N1 | C4 | C3 | 108.8° | 170.0° |
| C8 | N1 | C4 | H7 | 11.7° | 50.0° |
| C8 | N1 | C4 | H6 | 130.6° | 70.1° |
| C8 | N1 | C5 | H9 | 56.3° | 167.9° |
| C8 | N1 | C5 | H8 | 175.5° | 48.1° |
| N1 | C8 | C7 | H12 | 54.3° | 177.6° |
| N1 | C8 | C7 | H13 | 174.6° | 57.3° |
| N1 | C8 | H14 | H15 | 118.7° | 119.8° |
| C8 | C7 | H12 | H13 | 120.4° | 120.3° |
| C7 | C8 | H14 | H15 | 118.7° | 119.7° |
| C4 | C3 | O1 | C2 | 173.0° | 180.0° |
| C4 | C3 | O1 | O2 | 178.0° | 180.0° |
| C3 | C4 | H7 | H6 | 118.3° | 119.9° |
| C1 | C2 | O1 | H5 | 119.7° | 120.0° |
| C1 | C2 | O1 | H4 | 119.7° | 120.0° |
| C1 | C2 | O1 | C3 | 178.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 121.0° | 120.0° |
| C2 | O1 | C3 | O2 | 4.9° | 0.0° |
| O1 | C2 | C1 | H1 | 180.0° | 180.0° |
| O1 | C2 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | H5 | H4 | 120.9° | 120.0° |
| O1 | C3 | C4 | H7 | 103.0° | 60.0° |
| O1 | C3 | C4 | H6 | 15.9° | 60.0° |
| C3 | O1 | C2 | H5 | 58.6° | 60.0° |
| C3 | O1 | C2 | H4 | 62.1° | 60.0° |
| O2 | C3 | C4 | H7 | 79.0° | 120.1° |
| O2 | C3 | C4 | H6 | 162.1° | 120.0° |
| H9 | C5 | C6 | H11 | 63.4° | 63.1° |
| H9 | C5 | C6 | H10 | 176.7° | 57.5° |
| H8 | C5 | C6 | H11 | 55.8° | 177.2° |
| H8 | C5 | C6 | H10 | 64.0° | 62.3° |
| H12 | C7 | C8 | H14 | 174.7° | 62.3° |
| H12 | C7 | C8 | H15 | 66.1° | 57.4° |
| H13 | C7 | C8 | H14 | 65.0° | 177.4° |
| H13 | C7 | C8 | H15 | 54.1° | 62.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H5 | 60.3° | 60.0° |
| H1 | C1 | C2 | H4 | 60.3° | 60.0° |
| H2 | C1 | C2 | H5 | 59.7° | 60.0° |
| H2 | C1 | C2 | H4 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 179.7° | 179.9° |
| H3 | C1 | C2 | H4 | 59.6° | 60.0° |
