W1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.55Å | |
| C3 | O | sing | 1.45Å | 1.41Å | |
| O1 | C4 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.30Å | 1.33Å | |
| C9 | C6 | sing | 1.50Å | 1.50Å | |
| C4 | O | sing | 1.34Å | 1.36Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C8 | S | sing | 1.78Å | 1.63Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| O3 | S | doub | 1.42Å | 1.40Å | |
| S | C7 | sing | 1.84Å | 1.74Å | |
| S | O2 | doub | 1.42Å | 1.40Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C3 | 110.5° | 109.5° |
| C | C1 | C2 | 109.6° | 109.4° |
| C | C1 | H5 | 109.0° | 109.4° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C3 | O | 106.8° | 109.5° |
| C3 | C1 | C2 | 110.1° | 109.5° |
| C3 | C1 | H5 | 108.6° | 109.5° |
| C1 | C3 | H9 | 110.1° | 109.5° |
| C1 | C3 | H10 | 110.1° | 109.5° |
| C3 | O | C4 | 122.5° | 117.0° |
| O | C3 | H9 | 110.1° | 109.4° |
| O | C3 | H10 | 110.2° | 109.5° |
| O1 | C4 | O | 115.9° | 120.0° |
| O1 | C4 | C5 | 123.0° | 120.0° |
| C2 | C1 | H5 | 109.0° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.4° | 109.4° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C8 | C9 | C6 | 112.9° | 119.2° |
| C9 | C8 | S | 118.0° | 107.6° |
| C9 | C8 | H3 | 121.0° | 126.2° |
| C8 | C9 | H4 | 123.6° | 120.4° |
| C9 | C6 | C5 | 107.9° | 109.4° |
| C9 | C6 | C7 | 105.7° | 109.8° |
| C6 | C9 | H4 | 123.6° | 120.4° |
| C9 | C6 | H8 | 110.7° | 109.4° |
| O | C4 | C5 | 121.1° | 120.0° |
| C4 | C5 | C6 | 107.4° | 109.4° |
| C4 | C5 | H6 | 110.0° | 109.5° |
| C4 | C5 | H7 | 110.0° | 109.5° |
| C8 | S | O3 | 111.9° | 105.5° |
| C8 | S | C7 | 93.4° | 96.9° |
| C8 | S | O2 | 112.0° | 105.6° |
| S | C8 | H3 | 121.0° | 126.2° |
| C5 | C6 | C7 | 111.6° | 109.4° |
| C6 | C5 | H6 | 110.0° | 109.5° |
| C6 | C5 | H7 | 110.0° | 109.4° |
| C5 | C6 | H8 | 110.6° | 109.4° |
| C6 | C7 | S | 109.6° | 99.9° |
| C6 | C7 | H1 | 109.4° | 111.3° |
| C6 | C7 | H2 | 109.4° | 111.4° |
| C7 | C6 | H8 | 110.2° | 109.4° |
| O3 | S | C7 | 108.8° | 111.5° |
| O3 | S | O2 | 118.0° | 122.0° |
| C7 | S | O2 | 109.9° | 111.7° |
| S | C7 | H1 | 109.4° | 111.4° |
| S | C7 | H2 | 109.4° | 111.3° |
| H1 | C7 | H2 | 109.5° | 111.1° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C3 | C2 | 121.2° | 120.0° |
| C | C1 | C3 | H5 | 119.6° | 120.0° |
| C | C1 | C3 | O | 84.4° | 175.0° |
| C | C1 | C2 | H5 | 119.3° | 119.9° |
| C | C1 | C3 | H9 | 35.1° | 55.0° |
| C | C1 | C3 | H10 | 156.0° | 65.0° |
| C | C1 | C2 | H11 | 180.0° | 60.0° |
| C | C1 | C2 | H12 | 60.0° | 180.0° |
| C | C1 | C2 | H13 | 60.0° | 60.1° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C3 | O | H9 | 119.6° | 120.0° |
| C1 | C3 | O | H10 | 119.6° | 120.0° |
| C3 | C1 | C2 | H5 | 119.1° | 120.1° |
| C1 | C3 | O | C4 | 164.7° | 180.0° |
| C1 | C3 | H9 | H10 | 121.2° | 120.0° |
| C3 | C1 | C2 | H11 | 58.3° | 180.0° |
| C3 | C1 | C2 | H12 | 178.3° | 60.0° |
| C3 | C1 | C2 | H13 | 61.7° | 59.9° |
| C3 | C1 | C | H14 | 180.0° | 59.9° |
| C3 | C1 | C | H15 | 60.0° | 60.0° |
| C3 | C1 | C | H16 | 60.0° | 180.0° |
| C3 | O | C4 | O1 | 0.9° | 0.0° |
| O | C3 | C1 | C2 | 36.7° | 65.0° |
| C3 | O | C4 | C5 | 179.3° | 180.0° |
| O | C3 | C1 | H5 | 156.0° | 55.0° |
| O | C3 | H9 | H10 | 121.3° | 120.0° |
| O1 | C4 | O | C5 | 179.8° | 180.0° |
| O1 | C4 | C5 | C6 | 17.6° | 0.1° |
| O1 | C4 | C5 | H6 | 102.1° | 120.0° |
| O1 | C4 | C5 | H7 | 137.3° | 120.0° |
| C2 | C1 | C3 | H9 | 156.3° | 175.0° |
| C2 | C1 | C3 | H10 | 82.9° | 55.0° |
| C1 | C2 | H11 | H12 | 120.0° | 119.9° |
| C1 | C2 | H11 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 120.0° | 119.9° |
| C2 | C1 | C | H14 | 58.6° | 60.1° |
| C2 | C1 | C | H15 | 178.5° | 180.0° |
| C2 | C1 | C | H16 | 61.5° | 60.0° |
| C8 | C9 | C6 | H4 | 180.0° | 179.9° |
| C9 | C8 | S | H3 | 180.0° | 180.0° |
| C8 | C9 | C6 | C5 | 123.3° | 138.6° |
| C8 | C9 | C6 | C7 | 3.8° | 18.6° |
| C9 | C8 | S | O3 | 108.2° | 100.4° |
| C9 | C8 | S | C7 | 3.6° | 14.3° |
| C9 | C8 | S | O2 | 116.7° | 129.2° |
| C8 | C9 | C6 | H8 | 115.6° | 101.6° |
| C9 | C6 | C5 | C4 | 66.5° | 66.5° |
| C6 | C9 | C8 | S | 0.3° | 0.3° |
| C9 | C6 | C5 | C7 | 115.7° | 120.3° |
| C9 | C6 | C5 | H8 | 121.2° | 119.8° |
| C9 | C6 | C7 | H8 | 119.7° | 120.1° |
| C9 | C6 | C7 | S | 6.1° | 25.0° |
| C9 | C6 | C7 | H1 | 126.1° | 142.8° |
| C9 | C6 | C7 | H2 | 113.9° | 92.6° |
| C6 | C9 | C8 | H3 | 179.7° | 179.7° |
| C9 | C6 | C5 | H6 | 173.9° | 53.5° |
| C9 | C6 | C5 | H7 | 53.2° | 173.5° |
| O | C4 | C5 | C6 | 162.2° | 180.0° |
| O | C4 | C5 | H6 | 78.1° | 60.0° |
| O | C4 | C5 | H7 | 42.5° | 60.0° |
| C4 | O | C3 | H9 | 45.1° | 60.0° |
| C4 | O | C3 | H10 | 75.7° | 60.0° |
| C4 | C5 | C6 | H6 | 119.7° | 120.0° |
| C4 | C5 | C6 | H7 | 119.7° | 119.9° |
| C4 | C5 | C6 | C7 | 177.8° | 173.2° |
| C4 | C5 | H6 | H7 | 120.9° | 120.0° |
| C4 | C5 | C6 | H8 | 54.7° | 53.3° |
| C8 | S | C7 | C6 | 5.6° | 22.5° |
| C8 | S | O3 | C7 | 101.8° | 104.2° |
| C8 | S | O3 | O2 | 132.1° | 120.2° |
| C8 | S | C7 | O2 | 114.9° | 109.8° |
| C8 | S | C7 | H1 | 125.7° | 140.2° |
| C8 | S | C7 | H2 | 114.4° | 95.2° |
| S | C8 | C9 | H4 | 179.7° | 179.6° |
| C5 | C6 | C7 | H8 | 123.3° | 119.8° |
| C5 | C6 | C7 | S | 123.1° | 145.1° |
| C5 | C6 | C7 | H1 | 116.9° | 97.2° |
| C5 | C6 | C7 | H2 | 3.1° | 27.4° |
| C5 | C6 | C9 | H4 | 56.6° | 41.3° |
| C6 | C5 | H6 | H7 | 121.0° | 120.0° |
| C6 | C7 | S | O3 | 108.9° | 87.3° |
| C6 | C7 | S | H1 | 120.0° | 117.7° |
| C6 | C7 | S | H2 | 120.0° | 117.7° |
| C6 | C7 | S | O2 | 120.5° | 132.3° |
| C6 | C7 | H1 | H2 | 120.0° | 124.7° |
| C7 | C6 | C9 | H4 | 176.2° | 161.4° |
| C7 | C6 | C5 | H6 | 58.2° | 66.8° |
| C7 | C6 | C5 | H7 | 62.5° | 53.2° |
| O3 | S | C7 | O2 | 130.6° | 140.4° |
| O3 | S | C7 | H1 | 11.2° | 30.4° |
| O3 | S | C7 | H2 | 131.1° | 155.0° |
| O3 | S | C8 | H3 | 71.8° | 79.6° |
| S | C7 | H1 | H2 | 119.9° | 124.8° |
| C7 | S | C8 | H3 | 176.4° | 165.7° |
| S | C7 | C6 | H8 | 113.6° | 95.1° |
| O2 | S | C7 | H1 | 119.5° | 110.0° |
| O2 | S | C7 | H2 | 0.5° | 14.6° |
| O2 | S | C8 | H3 | 63.3° | 50.9° |
| H1 | C7 | C6 | H8 | 6.4° | 22.6° |
| H2 | C7 | C6 | H8 | 126.4° | 147.2° |
| H3 | C8 | C9 | H4 | 0.3° | 0.4° |
| H4 | C9 | C6 | H8 | 64.5° | 78.5° |
| H5 | C1 | C3 | H9 | 84.4° | 65.0° |
| H5 | C1 | C3 | H10 | 36.4° | 175.0° |
| H5 | C1 | C2 | H11 | 60.7° | 59.9° |
| H5 | C1 | C2 | H12 | 59.3° | 60.0° |
| H5 | C1 | C2 | H13 | 179.3° | NaN° |
| H5 | C1 | C | H14 | 60.7° | NaN° |
| H5 | C1 | C | H15 | 59.3° | 60.0° |
| H5 | C1 | C | H16 | 179.3° | 60.0° |
| H6 | C5 | C6 | H8 | 64.9° | 173.4° |
| H7 | C5 | C6 | H8 | 174.4° | 66.6° |
| H11 | C2 | H12 | H13 | 120.0° | 120.1° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
