WVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S01 | doub | 1.42Å | 1.47Å | |
| C12 | C10 | sing | 1.55Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.34Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.55Å | |
| C18 | C09 | doub | 1.39Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.50Å | |
| C09 | C08 | sing | 1.38Å | 1.34Å | Aromatic |
| S01 | C17 | sing | 1.76Å | 1.79Å | |
| S01 | N02 | sing | 1.66Å | 1.70Å | |
| S01 | O02 | doub | 1.42Å | 1.47Å | |
| C11 | C14 | sing | 1.54Å | 1.54Å | |
| C11 | C07 | sing | 1.52Å | 1.54Å | |
| C17 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C08 | N01 | sing | 1.40Å | 1.27Å | |
| C08 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
| N01 | C07 | sing | 1.47Å | 1.48Å | |
| C07 | C05 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| CL01 | C06 | sing | 1.74Å | 1.73Å | |
| C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.34Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.34Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.34Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.36Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S01 | C17 | 116.9° | 106.4° |
| O03 | S01 | N02 | 87.4° | 106.4° |
| O03 | S01 | O02 | 121.8° | 123.2° |
| C10 | C12 | C13 | 111.6° | 106.5° |
| C12 | C10 | C09 | 112.1° | 107.7° |
| C12 | C10 | C11 | 100.5° | 103.9° |
| C10 | C12 | H8 | 108.9° | 110.0° |
| C10 | C12 | H9 | 109.0° | 110.0° |
| C12 | C10 | H11 | 111.1° | 110.9° |
| C12 | C13 | C14 | 110.0° | 106.6° |
| C12 | C13 | H6 | 109.3° | 110.1° |
| C12 | C13 | H7 | 109.3° | 110.1° |
| C13 | C12 | H8 | 108.9° | 110.0° |
| C13 | C12 | H9 | 108.9° | 110.1° |
| C09 | C10 | C11 | 111.1° | 111.8° |
| C10 | C09 | C18 | 122.0° | 118.2° |
| C10 | C09 | C08 | 119.1° | 122.6° |
| C09 | C10 | H11 | 111.1° | 110.8° |
| C10 | C11 | C14 | 104.5° | 103.5° |
| C10 | C11 | C07 | 113.6° | 111.3° |
| C10 | C11 | H10 | 107.0° | 110.7° |
| C11 | C10 | H11 | 110.5° | 111.4° |
| C09 | C18 | C17 | 121.7° | 120.5° |
| C18 | C09 | C08 | 118.9° | 119.2° |
| C09 | C18 | H1 | 119.1° | 119.7° |
| C18 | C17 | S01 | 121.0° | 119.9° |
| C18 | C17 | C16 | 118.6° | 120.2° |
| C17 | C18 | H1 | 119.2° | 119.8° |
| C13 | C14 | C11 | 98.7° | 104.0° |
| C13 | C14 | H4 | 112.1° | 110.5° |
| C13 | C14 | H5 | 112.1° | 110.5° |
| C14 | C13 | H6 | 109.3° | 110.1° |
| C14 | C13 | H7 | 109.3° | 110.0° |
| C09 | C08 | N01 | 120.9° | 120.6° |
| C09 | C08 | C15 | 120.2° | 120.3° |
| C17 | S01 | N02 | 115.6° | 107.3° |
| C17 | S01 | O02 | 117.0° | 106.4° |
| S01 | C17 | C16 | 120.4° | 119.9° |
| N02 | S01 | O02 | 88.4° | 106.4° |
| S01 | N02 | H18 | 109.5° | 120.0° |
| S01 | N02 | H19 | 109.5° | 120.0° |
| C14 | C11 | C07 | 116.9° | 110.7° |
| C11 | C14 | H4 | 112.1° | 110.5° |
| C11 | C14 | H5 | 112.1° | 110.7° |
| C14 | C11 | H10 | 107.1° | 110.2° |
| C11 | C07 | N01 | 112.7° | 109.1° |
| C11 | C07 | C05 | 115.0° | 109.5° |
| C07 | C11 | H10 | 107.2° | 110.3° |
| C11 | C07 | H15 | 106.2° | 109.5° |
| C17 | C16 | C15 | 120.3° | 119.8° |
| C17 | C16 | H2 | 119.8° | 120.1° |
| N01 | C08 | C15 | 119.0° | 119.1° |
| C08 | N01 | C07 | 123.5° | 118.2° |
| C08 | N01 | H16 | 105.8° | 120.9° |
| C08 | C15 | C16 | 120.4° | 120.0° |
| C08 | C15 | H3 | 119.8° | 120.0° |
| N01 | C07 | C05 | 109.1° | 109.5° |
| N01 | C07 | H15 | 106.9° | 109.6° |
| C07 | N01 | H16 | 105.9° | 120.9° |
| C07 | C05 | C06 | 124.6° | 120.0° |
| C07 | C05 | C04 | 118.4° | 119.9° |
| C05 | C07 | H15 | 106.4° | 109.5° |
| C15 | C16 | H2 | 119.8° | 120.1° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| CL01 | C06 | C05 | 123.0° | 120.0° |
| CL01 | C06 | C01 | 116.5° | 120.0° |
| C06 | C05 | C04 | 116.9° | 120.1° |
| C05 | C06 | C01 | 120.5° | 120.1° |
| C05 | C04 | C03 | 122.1° | 120.1° |
| C05 | C04 | H14 | 119.0° | 120.0° |
| C06 | C01 | C02 | 122.0° | 119.9° |
| C06 | C01 | H12 | 119.0° | 120.1° |
| C04 | C03 | C02 | 121.1° | 120.0° |
| C04 | C03 | H13 | 119.5° | 120.0° |
| C03 | C04 | H14 | 118.9° | 120.0° |
| C01 | C02 | C03 | 117.4° | 119.9° |
| C01 | C02 | O01 | 122.0° | 120.0° |
| C02 | C01 | H12 | 119.0° | 120.1° |
| C03 | C02 | O01 | 120.5° | 120.0° |
| C02 | C03 | H13 | 119.4° | 120.0° |
| C02 | O01 | H17 | 109.5° | 114.0° |
| H4 | C14 | H5 | 109.5° | 110.4° |
| H6 | C13 | H7 | 109.5° | 110.0° |
| H8 | C12 | H9 | 109.4° | 110.1° |
| H18 | N02 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S01 | C17 | C18 | 38.1° | 23.6° |
| O03 | S01 | C17 | N02 | 100.7° | 113.6° |
| O03 | S01 | C17 | O02 | 157.1° | 132.9° |
| O03 | S01 | N02 | O02 | 121.9° | 132.9° |
| O03 | S01 | C17 | C16 | 141.7° | 156.5° |
| O03 | S01 | N02 | H18 | 180.0° | 113.5° |
| O03 | S01 | N02 | H19 | 60.0° | 66.4° |
| C10 | C12 | C13 | H8 | 120.3° | 119.2° |
| C10 | C12 | C13 | H9 | 120.3° | 119.3° |
| C12 | C10 | C09 | C11 | 111.5° | 113.6° |
| C12 | C10 | C09 | H11 | 125.0° | 121.5° |
| C12 | C10 | C11 | H11 | 117.4° | 119.4° |
| C12 | C10 | C09 | C18 | 32.7° | 54.4° |
| C10 | C12 | C13 | C14 | 17.6° | 0.3° |
| C12 | C10 | C09 | C08 | 147.6° | 125.7° |
| C12 | C10 | C11 | C14 | 28.2° | 38.0° |
| C12 | C10 | C11 | C07 | 156.7° | 156.9° |
| C10 | C12 | C13 | H6 | 137.7° | 119.7° |
| C10 | C12 | C13 | H7 | 102.5° | 118.9° |
| C10 | C12 | H8 | H9 | 119.0° | 121.4° |
| C12 | C10 | C11 | H10 | 85.2° | 80.1° |
| C13 | C12 | C10 | C09 | 110.8° | 95.1° |
| C13 | C12 | C10 | C11 | 7.3° | 23.7° |
| C12 | C13 | C14 | H6 | 120.1° | 119.3° |
| C12 | C13 | C14 | H7 | 120.1° | 119.3° |
| C12 | C13 | C14 | C11 | 34.2° | 23.1° |
| C12 | C13 | C14 | H4 | 84.0° | 95.6° |
| C12 | C13 | C14 | H5 | 152.5° | 141.8° |
| C12 | C13 | H6 | H7 | 119.8° | 121.4° |
| C13 | C12 | H8 | H9 | 119.0° | 121.5° |
| C13 | C12 | C10 | H11 | 124.3° | 143.4° |
| C09 | C10 | C11 | H11 | 123.8° | 124.6° |
| C10 | C09 | C18 | C08 | 179.7° | 179.9° |
| C10 | C09 | C18 | C17 | 179.9° | 180.0° |
| C09 | C10 | C11 | C14 | 90.6° | 78.0° |
| C09 | C10 | C11 | C07 | 37.9° | 41.0° |
| C10 | C09 | C08 | N01 | 0.6° | 0.1° |
| C10 | C09 | C08 | C15 | 179.9° | 180.0° |
| C10 | C09 | C18 | H1 | 0.1° | 0.3° |
| C09 | C10 | C12 | H8 | 9.6° | 145.7° |
| C09 | C10 | C12 | H9 | 128.9° | 24.2° |
| C09 | C10 | C11 | H10 | 156.0° | 164.0° |
| C11 | C10 | C09 | C18 | 144.3° | 168.0° |
| C10 | C11 | C14 | C13 | 37.2° | 37.8° |
| C11 | C10 | C09 | C08 | 36.1° | 12.1° |
| C10 | C11 | C14 | C07 | 126.5° | 119.4° |
| C10 | C11 | C14 | H10 | 113.3° | 118.4° |
| C10 | C11 | C07 | H10 | 118.0° | 123.2° |
| C10 | C11 | C07 | N01 | 10.0° | 58.4° |
| C10 | C11 | C07 | C05 | 135.9° | 178.4° |
| C10 | C11 | C14 | H4 | 81.0° | 80.8° |
| C10 | C11 | C14 | H5 | 155.4° | 156.5° |
| C11 | C10 | C12 | H8 | 127.6° | 95.5° |
| C11 | C10 | C12 | H9 | 113.0° | 143.0° |
| C10 | C11 | C07 | H15 | 106.7° | 61.6° |
| C09 | C18 | C17 | H1 | 180.0° | 179.7° |
| C09 | C18 | C17 | S01 | 179.9° | 180.0° |
| C09 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C09 | C08 | N01 | 179.7° | 180.0° |
| C18 | C09 | C08 | C15 | 0.4° | 0.1° |
| C18 | C09 | C10 | H11 | 92.3° | 67.1° |
| C17 | C18 | C09 | C08 | 0.2° | 0.0° |
| C18 | C17 | S01 | C16 | 179.7° | 180.0° |
| C18 | C17 | S01 | N02 | 62.7° | 90.0° |
| C18 | C17 | S01 | O02 | 164.8° | 156.5° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H2 | 179.6° | 180.0° |
| C13 | C14 | C11 | H4 | 118.2° | 118.7° |
| C13 | C14 | C11 | H5 | 118.2° | 118.7° |
| C13 | C14 | C11 | C07 | 163.7° | 157.2° |
| C13 | C14 | H4 | H5 | 125.0° | 122.6° |
| C14 | C13 | H6 | H7 | 119.8° | 121.4° |
| C14 | C13 | C12 | H8 | 102.7° | 118.9° |
| C14 | C13 | C12 | H9 | 137.9° | 119.6° |
| C13 | C14 | C11 | H10 | 76.1° | 80.6° |
| C09 | C08 | N01 | C15 | 179.3° | 179.9° |
| C09 | C08 | N01 | C07 | 34.9° | 19.0° |
| C09 | C08 | C15 | C16 | 0.6° | 0.1° |
| C08 | C09 | C18 | H1 | 179.7° | 179.7° |
| C09 | C08 | C15 | H3 | 179.4° | 180.0° |
| C08 | C09 | C10 | H11 | 87.4° | 112.8° |
| C09 | C08 | N01 | H16 | 87.1° | 161.0° |
| C17 | S01 | N02 | O02 | 119.4° | 113.6° |
| S01 | C17 | C16 | C15 | 179.9° | 180.0° |
| S01 | C17 | C18 | H1 | 0.0° | 0.3° |
| S01 | C17 | C16 | H2 | 0.1° | 0.0° |
| C17 | S01 | N02 | H18 | 61.3° | 0.0° |
| C17 | S01 | N02 | H19 | 178.7° | 180.0° |
| N02 | S01 | C17 | C16 | 117.6° | 90.0° |
| S01 | N02 | H18 | H19 | 120.0° | 179.9° |
| O02 | S01 | C17 | C16 | 15.4° | 23.5° |
| O02 | S01 | N02 | H18 | 58.1° | 113.6° |
| O02 | S01 | N02 | H19 | 61.9° | 66.5° |
| C14 | C11 | C07 | H10 | 120.2° | 122.2° |
| C14 | C11 | C07 | N01 | 111.8° | 56.1° |
| C14 | C11 | C07 | C05 | 14.1° | 63.8° |
| C11 | C14 | H4 | H5 | 125.0° | 122.8° |
| C11 | C14 | C13 | H6 | 154.3° | 96.3° |
| C11 | C14 | C13 | H7 | 85.8° | 142.3° |
| C14 | C11 | C10 | H11 | 145.6° | 157.4° |
| C14 | C11 | C07 | H15 | 131.5° | 176.1° |
| C11 | C07 | N01 | C08 | 28.3° | 48.0° |
| C11 | C07 | N01 | C05 | 129.0° | 119.9° |
| C11 | C07 | N01 | H15 | 116.3° | 119.9° |
| C11 | C07 | C05 | H15 | 117.3° | 120.1° |
| C11 | C07 | C05 | C06 | 79.1° | 84.9° |
| C11 | C07 | C05 | C04 | 102.3° | 95.5° |
| C07 | C11 | C14 | H4 | 45.5° | 38.5° |
| C07 | C11 | C14 | H5 | 78.1° | 84.1° |
| C07 | C11 | C10 | H11 | 85.9° | 83.7° |
| C11 | C07 | N01 | H16 | 93.6° | 132.1° |
| C17 | C16 | C15 | C08 | 0.6° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H1 | 179.8° | 179.7° |
| C17 | C16 | C15 | H3 | 179.4° | 179.9° |
| C08 | N01 | C07 | H16 | 121.9° | 180.0° |
| C08 | N01 | C07 | C05 | 100.6° | 167.9° |
| N01 | C08 | C15 | C16 | 179.9° | 180.0° |
| N01 | C08 | C15 | H3 | 0.1° | 0.1° |
| C08 | N01 | C07 | H15 | 144.7° | 71.9° |
| C15 | C08 | N01 | C07 | 144.5° | 161.0° |
| C08 | C15 | C16 | H3 | 180.0° | 179.9° |
| C08 | C15 | C16 | H2 | 179.4° | 180.0° |
| C15 | C08 | N01 | H16 | 93.6° | 18.9° |
| N01 | C07 | C05 | H15 | 115.0° | 120.2° |
| N01 | C07 | C05 | C06 | 153.2° | 155.4° |
| N01 | C07 | C05 | C04 | 25.4° | 24.1° |
| N01 | C07 | C11 | H10 | 128.0° | 178.3° |
| C07 | C05 | C06 | CL01 | 1.1° | 0.5° |
| C07 | C05 | C06 | C04 | 178.7° | 179.5° |
| C07 | C05 | C06 | C01 | 179.3° | 180.0° |
| C07 | C05 | C04 | C03 | 179.4° | 179.8° |
| C05 | C07 | C11 | H10 | 106.1° | 58.4° |
| C07 | C05 | C04 | H14 | 0.6° | 0.3° |
| C05 | C07 | N01 | H16 | 137.4° | 12.1° |
| CL01 | C06 | C05 | C01 | 179.6° | 179.5° |
| CL01 | C06 | C05 | C04 | 179.8° | 180.0° |
| CL01 | C06 | C01 | C02 | 179.9° | 180.0° |
| CL01 | C06 | C01 | H12 | 0.1° | 0.2° |
| C06 | C05 | C04 | C03 | 0.6° | 0.3° |
| C05 | C06 | C01 | C02 | 0.5° | 0.5° |
| C05 | C06 | C01 | H12 | 179.5° | 179.7° |
| C06 | C05 | C04 | H14 | 179.4° | 179.8° |
| C06 | C05 | C07 | H15 | 38.2° | 35.2° |
| C04 | C05 | C06 | C01 | 0.6° | 0.5° |
| C05 | C04 | C03 | H14 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C05 | C04 | C03 | H13 | 179.5° | 180.0° |
| C04 | C05 | C07 | H15 | 140.4° | 144.4° |
| C06 | C01 | C02 | H12 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.2° | 0.2° |
| C06 | C01 | C02 | O01 | 179.9° | 179.7° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C04 | C03 | C02 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.9° | 180.0° |
| C01 | C02 | C03 | O01 | 179.7° | 180.0° |
| C01 | C02 | C03 | H13 | 179.8° | 180.0° |
| C01 | C02 | O01 | H17 | 180.0° | 90.0° |
| C03 | C02 | C01 | H12 | 179.7° | 180.0° |
| C02 | C03 | C04 | H14 | 179.6° | 179.9° |
| C03 | C02 | O01 | H17 | 0.3° | 90.0° |
| O01 | C02 | C01 | H12 | 0.0° | 0.1° |
| O01 | C02 | C03 | H13 | 0.1° | 0.0° |
| H2 | C16 | C15 | H3 | 0.6° | 0.0° |
| H4 | C14 | C13 | H6 | 36.1° | 145.1° |
| H4 | C14 | C13 | H7 | 156.0° | 23.7° |
| H4 | C14 | C11 | H10 | 165.7° | 160.8° |
| H5 | C14 | C13 | H6 | 87.5° | 22.5° |
| H5 | C14 | C13 | H7 | 32.4° | 98.9° |
| H5 | C14 | C11 | H10 | 42.1° | 38.1° |
| H6 | C13 | C12 | H8 | 17.3° | 0.5° |
| H6 | C13 | C12 | H9 | 102.0° | 121.0° |
| H7 | C13 | C12 | H8 | 137.2° | 121.9° |
| H7 | C13 | C12 | H9 | 17.9° | 0.4° |
| H8 | C12 | C10 | H11 | 115.4° | 24.2° |
| H9 | C12 | C10 | H11 | 3.9° | 97.2° |
| H10 | C11 | C10 | H11 | 32.2° | 39.3° |
| H10 | C11 | C07 | H15 | 11.3° | 61.7° |
| H13 | C03 | C04 | H14 | 0.4° | 0.1° |
| H15 | C07 | N01 | H16 | 22.7° | 108.0° |
