WVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | S01 | sing | 1.66Å | 1.69Å | |
| C13 | C12 | sing | 1.54Å | 1.32Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| O02 | S01 | doub | 1.42Å | 1.45Å | |
| C12 | C10 | sing | 1.55Å | 1.49Å | |
| S01 | O03 | doub | 1.42Å | 1.44Å | |
| S01 | C17 | sing | 1.76Å | 1.80Å | |
| C14 | C11 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C18 | C09 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C07 | sing | 1.52Å | 1.54Å | |
| C08 | C15 | sing | 1.39Å | 1.34Å | Aromatic |
| C08 | N01 | sing | 1.40Å | 1.27Å | |
| N01 | C07 | sing | 1.47Å | 1.47Å | |
| C07 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.34Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.34Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.34Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.33Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.36Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| O01 | H18 | sing | 0.97Å | 0.95Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | S01 | O02 | 85.8° | 106.4° |
| N02 | S01 | O03 | 81.4° | 106.4° |
| N02 | S01 | C17 | 111.7° | 107.2° |
| S01 | N02 | H19 | 109.5° | 120.0° |
| S01 | N02 | H20 | 109.5° | 120.0° |
| C12 | C13 | C14 | 110.6° | 106.6° |
| C13 | C12 | C10 | 107.3° | 106.4° |
| C12 | C13 | H4 | 109.2° | 110.0° |
| C12 | C13 | H5 | 109.2° | 109.9° |
| C13 | C12 | H6 | 110.0° | 110.0° |
| C13 | C12 | H7 | 110.0° | 110.1° |
| C13 | C14 | C11 | 102.8° | 104.0° |
| C13 | C14 | H2 | 111.1° | 110.5° |
| C13 | C14 | H3 | 111.1° | 110.6° |
| C14 | C13 | H4 | 109.2° | 110.1° |
| C14 | C13 | H5 | 109.2° | 110.1° |
| O02 | S01 | O03 | 124.7° | 123.2° |
| O02 | S01 | C17 | 117.3° | 106.4° |
| C12 | C10 | C09 | 115.6° | 107.8° |
| C12 | C10 | C11 | 102.4° | 103.9° |
| C10 | C12 | H6 | 110.0° | 110.1° |
| C10 | C12 | H7 | 110.0° | 110.1° |
| C12 | C10 | H9 | 108.4° | 110.9° |
| O03 | S01 | C17 | 117.4° | 106.4° |
| S01 | C17 | C18 | 118.9° | 119.9° |
| S01 | C17 | C16 | 123.7° | 119.9° |
| C14 | C11 | C10 | 104.7° | 103.5° |
| C14 | C11 | C07 | 114.5° | 110.7° |
| C11 | C14 | H2 | 111.1° | 110.5° |
| C11 | C14 | H3 | 111.1° | 110.5° |
| C14 | C11 | H8 | 110.2° | 110.2° |
| C17 | C18 | C09 | 123.3° | 120.5° |
| C18 | C17 | C16 | 117.3° | 120.2° |
| C17 | C18 | H17 | 118.3° | 119.8° |
| C18 | C09 | C10 | 118.7° | 118.2° |
| C18 | C09 | C08 | 118.9° | 119.2° |
| C09 | C18 | H17 | 118.3° | 119.8° |
| C09 | C10 | C11 | 114.1° | 111.8° |
| C10 | C09 | C08 | 122.4° | 122.6° |
| C09 | C10 | H9 | 108.2° | 110.8° |
| C10 | C11 | C07 | 106.7° | 111.3° |
| C10 | C11 | H8 | 110.2° | 110.8° |
| C11 | C10 | H9 | 107.8° | 111.4° |
| C17 | C16 | C15 | 120.2° | 119.8° |
| C17 | C16 | H16 | 119.9° | 120.1° |
| C09 | C08 | C15 | 119.1° | 120.3° |
| C09 | C08 | N01 | 119.8° | 120.6° |
| C16 | C15 | C08 | 121.1° | 120.1° |
| C16 | C15 | H1 | 119.4° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.1° |
| C11 | C07 | N01 | 107.9° | 109.1° |
| C11 | C07 | C05 | 120.3° | 109.5° |
| C07 | C11 | H8 | 110.2° | 110.2° |
| C11 | C07 | H14 | 102.1° | 109.5° |
| C15 | C08 | N01 | 121.0° | 119.1° |
| C08 | C15 | H1 | 119.4° | 120.0° |
| C08 | N01 | C07 | 113.1° | 118.2° |
| C08 | N01 | H15 | 108.5° | 120.9° |
| N01 | C07 | C05 | 118.4° | 109.5° |
| N01 | C07 | H14 | 102.7° | 109.6° |
| C07 | N01 | H15 | 108.6° | 120.9° |
| C07 | C05 | C04 | 121.8° | 120.0° |
| C07 | C05 | C06 | 121.7° | 119.9° |
| C05 | C07 | H14 | 102.2° | 109.5° |
| C05 | C04 | C03 | 121.1° | 120.1° |
| C04 | C05 | C06 | 116.5° | 120.1° |
| C05 | C04 | H12 | 119.5° | 120.0° |
| C04 | C03 | C02 | 122.4° | 119.9° |
| C04 | C03 | H11 | 118.8° | 120.1° |
| C03 | C04 | H12 | 119.4° | 120.0° |
| C05 | C06 | C01 | 121.8° | 120.0° |
| C05 | C06 | H13 | 119.1° | 120.0° |
| C03 | C02 | C01 | 116.1° | 119.9° |
| C03 | C02 | O01 | 121.1° | 120.1° |
| C02 | C03 | H11 | 118.8° | 120.0° |
| C06 | C01 | C02 | 122.0° | 119.9° |
| C06 | C01 | H10 | 119.0° | 120.0° |
| C01 | C06 | H13 | 119.1° | 120.0° |
| C01 | C02 | O01 | 122.9° | 120.0° |
| C02 | C01 | H10 | 119.0° | 120.1° |
| C02 | O01 | H18 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.4° | 110.5° |
| H4 | C13 | H5 | 109.4° | 110.1° |
| H6 | C12 | H7 | 109.5° | 110.1° |
| H19 | N02 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | S01 | O02 | O03 | 76.5° | 123.0° |
| N02 | S01 | O02 | C17 | 112.2° | 114.1° |
| N02 | S01 | O03 | C17 | 110.1° | 114.1° |
| N02 | S01 | C17 | C18 | 33.5° | 90.0° |
| N02 | S01 | C17 | C16 | 146.6° | 90.1° |
| S01 | N02 | H19 | H20 | 120.0° | 180.0° |
| C12 | C13 | C14 | H4 | 120.2° | 119.3° |
| C12 | C13 | C14 | H5 | 120.2° | 119.2° |
| C13 | C12 | C10 | H6 | 119.7° | 119.2° |
| C13 | C12 | C10 | H7 | 119.6° | 119.3° |
| C12 | C13 | C14 | C11 | 16.7° | 23.0° |
| C13 | C12 | C10 | C09 | 89.2° | 95.0° |
| C13 | C12 | C10 | C11 | 35.4° | 23.8° |
| C12 | C13 | C14 | H2 | 102.3° | 141.6° |
| C12 | C13 | C14 | H3 | 135.6° | 95.6° |
| C12 | C13 | H4 | H5 | 119.5° | 121.3° |
| C13 | C12 | H6 | H7 | 121.0° | 121.5° |
| C13 | C12 | C10 | H9 | 149.2° | 143.6° |
| C14 | C13 | C12 | C10 | 33.4° | 0.4° |
| C13 | C14 | C11 | H2 | 119.0° | 118.6° |
| C13 | C14 | C11 | H3 | 118.9° | 118.7° |
| C13 | C14 | C11 | C10 | 6.0° | 37.8° |
| C13 | C14 | C11 | C07 | 122.6° | 157.2° |
| C13 | C14 | H2 | H3 | 123.1° | 122.8° |
| C14 | C13 | H4 | H5 | 119.5° | 121.5° |
| C14 | C13 | C12 | H6 | 153.1° | 119.7° |
| C14 | C13 | C12 | H7 | 86.2° | 118.8° |
| C13 | C14 | C11 | H8 | 112.5° | 80.7° |
| O02 | S01 | O03 | C17 | 171.2° | 122.9° |
| O02 | S01 | C17 | C18 | 130.1° | 23.6° |
| O02 | S01 | C17 | C16 | 49.9° | 156.4° |
| O02 | S01 | N02 | H19 | 180.0° | 113.5° |
| O02 | S01 | N02 | H20 | 60.0° | 66.5° |
| C12 | C10 | C11 | C14 | 23.6° | 38.1° |
| C12 | C10 | C09 | C18 | 71.5° | 54.3° |
| C12 | C10 | C09 | C11 | 118.4° | 113.6° |
| C12 | C10 | C09 | H9 | 121.7° | 121.5° |
| C12 | C10 | C11 | H9 | 114.3° | 119.4° |
| C12 | C10 | C09 | C08 | 107.8° | 125.6° |
| C12 | C10 | C11 | C07 | 145.4° | 157.0° |
| C10 | C12 | C13 | H4 | 153.6° | 118.9° |
| C10 | C12 | C13 | H5 | 86.8° | 119.7° |
| C10 | C12 | H6 | H7 | 121.0° | 121.5° |
| C12 | C10 | C11 | H8 | 94.9° | 80.1° |
| O03 | S01 | C17 | C18 | 58.0° | 156.4° |
| O03 | S01 | C17 | C16 | 121.9° | 23.5° |
| O03 | S01 | N02 | H19 | 53.9° | 113.5° |
| O03 | S01 | N02 | H20 | 66.1° | 66.5° |
| S01 | C17 | C18 | C16 | 179.9° | 180.0° |
| S01 | C17 | C18 | C09 | 179.4° | 179.7° |
| S01 | C17 | C16 | C15 | 179.9° | 179.9° |
| S01 | C17 | C16 | H16 | 0.1° | 0.0° |
| S01 | C17 | C18 | H17 | 0.6° | 0.0° |
| C17 | S01 | N02 | H19 | 62.3° | 0.0° |
| C17 | S01 | N02 | H20 | 177.7° | 180.0° |
| C14 | C11 | C10 | C09 | 102.0° | 77.9° |
| C14 | C11 | C10 | C07 | 121.8° | 118.9° |
| C14 | C11 | C10 | H8 | 118.5° | 118.1° |
| C14 | C11 | C07 | H8 | 125.0° | 122.2° |
| C14 | C11 | C07 | N01 | 59.5° | 56.0° |
| C14 | C11 | C07 | C05 | 80.6° | 63.9° |
| C11 | C14 | H2 | H3 | 123.1° | 122.7° |
| C11 | C14 | C13 | H4 | 136.9° | 142.3° |
| C11 | C14 | C13 | H5 | 103.5° | 96.2° |
| C14 | C11 | C10 | H9 | 137.9° | 157.5° |
| C14 | C11 | C07 | H14 | 167.3° | 176.0° |
| C17 | C18 | C09 | H17 | 180.0° | 179.7° |
| C17 | C18 | C09 | C10 | 179.4° | 179.8° |
| C17 | C18 | C09 | C08 | 1.3° | 0.4° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C18 | C09 | C10 | C08 | 179.3° | 179.9° |
| C18 | C09 | C10 | C11 | 170.1° | 167.9° |
| C09 | C18 | C17 | C16 | 0.5° | 0.3° |
| C18 | C09 | C08 | C15 | 1.7° | 0.0° |
| C18 | C09 | C08 | N01 | 178.2° | 180.0° |
| C18 | C09 | C10 | H9 | 50.2° | 67.2° |
| C09 | C10 | C11 | H9 | 120.1° | 124.6° |
| C09 | C10 | C11 | C07 | 19.8° | 41.0° |
| C10 | C09 | C08 | C15 | 179.1° | 179.9° |
| C10 | C09 | C08 | N01 | 2.6° | 0.1° |
| C09 | C10 | C12 | H6 | 30.4° | 24.2° |
| C09 | C10 | C12 | H7 | 151.1° | 145.7° |
| C09 | C10 | C11 | H8 | 139.5° | 163.9° |
| C10 | C09 | C18 | H17 | 0.6° | 0.1° |
| C11 | C10 | C09 | C08 | 10.6° | 12.0° |
| C10 | C11 | C07 | H8 | 119.7° | 123.3° |
| C10 | C11 | C07 | N01 | 55.9° | 58.5° |
| C10 | C11 | C07 | C05 | 164.0° | 178.4° |
| C10 | C11 | C14 | H2 | 125.0° | 156.4° |
| C10 | C11 | C14 | H3 | 112.9° | 80.9° |
| C11 | C10 | C12 | H6 | 155.1° | 143.0° |
| C11 | C10 | C12 | H7 | 84.2° | 95.5° |
| C10 | C11 | C07 | H14 | 51.9° | 61.5° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C08 | 0.4° | 0.4° |
| C17 | C16 | C15 | H1 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 179.5° | 180.0° |
| C09 | C08 | C15 | C16 | 1.3° | 0.3° |
| C09 | C08 | C15 | N01 | 176.5° | 180.0° |
| C09 | C08 | N01 | C07 | 38.1° | 18.9° |
| C09 | C08 | C15 | H1 | 178.7° | 180.0° |
| C08 | C09 | C10 | H9 | 130.5° | 112.9° |
| C09 | C08 | N01 | H15 | 82.4° | 161.0° |
| C08 | C09 | C18 | H17 | 178.7° | 179.9° |
| C16 | C15 | C08 | H1 | 180.0° | 179.6° |
| C16 | C15 | C08 | N01 | 177.7° | 179.7° |
| C11 | C07 | N01 | C08 | 69.7° | 48.0° |
| C11 | C07 | N01 | C05 | 141.0° | 119.9° |
| C11 | C07 | N01 | H14 | 107.4° | 120.0° |
| C11 | C07 | C05 | H14 | 112.0° | 120.1° |
| C11 | C07 | C05 | C04 | 30.7° | 100.0° |
| C11 | C07 | C05 | C06 | 146.7° | 80.2° |
| C07 | C11 | C14 | H2 | 118.5° | 84.2° |
| C07 | C11 | C14 | H3 | 3.6° | 38.5° |
| C07 | C11 | C10 | H9 | 100.3° | 83.6° |
| C11 | C07 | N01 | H15 | 50.8° | 131.9° |
| C15 | C08 | N01 | C07 | 138.4° | 161.1° |
| C15 | C08 | N01 | H15 | 101.1° | 19.0° |
| C08 | C15 | C16 | H16 | 179.5° | 179.7° |
| C08 | N01 | C07 | H15 | 120.5° | 179.9° |
| C08 | N01 | C07 | C05 | 149.3° | 167.9° |
| N01 | C08 | C15 | H1 | 2.2° | 0.0° |
| C08 | N01 | C07 | H14 | 37.7° | 72.0° |
| N01 | C07 | C05 | H14 | 111.9° | 120.2° |
| N01 | C07 | C05 | C04 | 105.4° | 140.4° |
| N01 | C07 | C05 | C06 | 77.2° | 39.4° |
| N01 | C07 | C11 | H8 | 175.5° | 178.2° |
| C07 | C05 | C04 | C06 | 177.5° | 179.8° |
| C07 | C05 | C04 | C03 | 178.7° | 180.0° |
| C07 | C05 | C06 | C01 | 178.9° | 179.7° |
| C05 | C07 | C11 | H8 | 44.3° | 58.3° |
| C07 | C05 | C04 | H12 | 1.3° | 0.2° |
| C07 | C05 | C06 | H13 | 1.1° | 0.2° |
| C05 | C07 | N01 | H15 | 90.2° | 12.1° |
| C05 | C04 | C03 | H12 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | C01 | 1.4° | 0.5° |
| C05 | C04 | C03 | H11 | 179.7° | 180.0° |
| C04 | C05 | C06 | H13 | 178.6° | 179.9° |
| C04 | C05 | C07 | H14 | 142.7° | 20.2° |
| C03 | C04 | C05 | C06 | 1.2° | 0.2° |
| C04 | C03 | C02 | H11 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C04 | C03 | C02 | O01 | 179.9° | 180.0° |
| C05 | C06 | C01 | H13 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.9° | 0.6° |
| C05 | C06 | C01 | H10 | 179.1° | 179.8° |
| C06 | C05 | C04 | H12 | 178.9° | 180.0° |
| C06 | C05 | C07 | H14 | 34.7° | 159.7° |
| C03 | C02 | C01 | C06 | 0.0° | 0.4° |
| C03 | C02 | C01 | O01 | 179.7° | 179.9° |
| C03 | C02 | C01 | H10 | 179.9° | 180.0° |
| C02 | C03 | C04 | H12 | 179.7° | 179.8° |
| C03 | C02 | O01 | H18 | 180.0° | 90.0° |
| C06 | C01 | C02 | H10 | 180.0° | 179.7° |
| C06 | C01 | C02 | O01 | 179.8° | 179.7° |
| C01 | C02 | C03 | H11 | 179.7° | 179.9° |
| C02 | C01 | C06 | H13 | 179.1° | 180.0° |
| C01 | C02 | O01 | H18 | 0.3° | 90.1° |
| O01 | C02 | C01 | H10 | 0.2° | 0.1° |
| O01 | C02 | C03 | H11 | 0.0° | 0.0° |
| H1 | C15 | C16 | H16 | 0.5° | 0.1° |
| H2 | C14 | C13 | H4 | 17.9° | 99.1° |
| H2 | C14 | C13 | H5 | 137.5° | 22.4° |
| H2 | C14 | C11 | H8 | 6.5° | 38.0° |
| H3 | C14 | C13 | H4 | 104.2° | 23.6° |
| H3 | C14 | C13 | H5 | 15.4° | 145.2° |
| H3 | C14 | C11 | H8 | 128.6° | 160.6° |
| H4 | C13 | C12 | H6 | 86.7° | 0.4° |
| H4 | C13 | C12 | H7 | 34.0° | 121.8° |
| H5 | C13 | C12 | H6 | 32.9° | 121.0° |
| H5 | C13 | C12 | H7 | 153.6° | 0.4° |
| H6 | C12 | C10 | H9 | 91.1° | 97.2° |
| H7 | C12 | C10 | H9 | 29.6° | 24.3° |
| H8 | C11 | C10 | H9 | 19.4° | 39.4° |
| H8 | C11 | C07 | H14 | 67.7° | 61.8° |
| H10 | C01 | C06 | H13 | 0.8° | 0.3° |
| H11 | C03 | C04 | H12 | 0.3° | 0.2° |
| H14 | C07 | N01 | H15 | 158.2° | 108.1° |
