OQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.58Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.47Å | |
| C20 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| F10 | C9 | sing | 1.35Å | 1.38Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N12 | C11 | sing | 1.40Å | 1.47Å | |
| C8 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.33Å | |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.76Å | |
| N21 | S2 | sing | 1.66Å | 1.67Å | |
| C4 | F5 | sing | 1.35Å | 1.37Å | |
| O22 | S2 | doub | 1.42Å | 1.49Å | |
| S2 | O1 | doub | 1.42Å | 1.47Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N12 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 106.3° | 109.5° |
| C18 | C17 | C16 | 117.9° | 109.4° |
| C18 | C17 | H9 | 107.3° | 109.5° |
| C18 | C17 | H10 | 107.3° | 109.5° |
| C17 | C18 | H15 | 110.3° | 109.5° |
| C17 | C18 | H16 | 110.3° | 109.5° |
| C18 | C19 | C20 | 114.4° | 109.5° |
| C18 | C19 | H13 | 108.2° | 109.4° |
| C18 | C19 | H14 | 108.2° | 109.5° |
| C19 | C18 | H15 | 110.2° | 109.5° |
| C19 | C18 | H16 | 110.3° | 109.5° |
| C17 | C16 | C15 | 115.5° | 109.5° |
| C17 | C16 | H7 | 107.9° | 109.4° |
| C17 | C16 | H8 | 107.9° | 109.4° |
| C16 | C17 | H9 | 107.3° | 109.5° |
| C16 | C17 | H10 | 107.4° | 109.4° |
| C16 | C15 | C14 | 125.2° | 109.6° |
| C16 | C15 | H5 | 105.4° | 109.5° |
| C16 | C15 | H6 | 105.4° | 109.4° |
| C15 | C16 | H7 | 107.9° | 109.5° |
| C15 | C16 | H8 | 107.9° | 109.6° |
| C19 | C20 | C13 | 120.5° | 109.5° |
| C19 | C20 | H11 | 106.7° | 109.4° |
| C19 | C20 | H12 | 106.6° | 109.4° |
| C20 | C19 | H13 | 108.2° | 109.5° |
| C20 | C19 | H14 | 108.2° | 109.5° |
| C15 | C14 | C13 | 114.6° | 109.4° |
| C15 | C14 | H3 | 108.2° | 109.5° |
| C15 | C14 | H4 | 108.2° | 109.5° |
| C14 | C15 | H5 | 105.4° | 109.4° |
| C14 | C15 | H6 | 105.4° | 109.5° |
| C20 | C13 | C14 | 114.9° | 109.5° |
| C20 | C13 | N12 | 110.5° | 109.4° |
| C20 | C13 | H2 | 109.8° | 109.4° |
| C13 | C20 | H11 | 106.6° | 109.5° |
| C13 | C20 | H12 | 106.7° | 109.5° |
| C14 | C13 | N12 | 100.4° | 109.5° |
| C14 | C13 | H2 | 110.3° | 109.5° |
| C13 | C14 | H3 | 108.2° | 109.4° |
| C13 | C14 | H4 | 108.1° | 109.5° |
| C13 | N12 | C11 | 121.6° | 111.0° |
| N12 | C13 | H2 | 110.6° | 109.5° |
| C13 | N12 | H19 | 106.4° | 111.0° |
| F10 | C9 | C8 | 117.6° | 120.1° |
| F10 | C9 | C11 | 118.6° | 120.0° |
| C8 | C9 | C11 | 123.8° | 120.0° |
| C9 | C8 | C6 | 119.9° | 120.1° |
| C9 | C8 | H1 | 120.1° | 120.0° |
| C9 | C11 | N12 | 118.0° | 120.1° |
| C9 | C11 | C3 | 113.9° | 119.9° |
| N12 | C11 | C3 | 128.1° | 120.0° |
| C11 | N12 | H19 | 106.4° | 111.0° |
| C8 | C6 | F7 | 120.3° | 120.0° |
| C8 | C6 | C4 | 121.2° | 120.1° |
| C6 | C8 | H1 | 120.0° | 119.9° |
| C11 | C3 | C4 | 123.0° | 120.0° |
| C11 | C3 | S2 | 119.6° | 120.0° |
| F7 | C6 | C4 | 118.4° | 119.9° |
| C6 | C4 | C3 | 117.9° | 120.0° |
| C6 | C4 | F5 | 115.9° | 120.0° |
| C4 | C3 | S2 | 117.2° | 120.0° |
| C3 | C4 | F5 | 125.9° | 120.0° |
| C3 | S2 | N21 | 110.7° | 107.2° |
| C3 | S2 | O22 | 103.3° | 106.4° |
| C3 | S2 | O1 | 109.8° | 106.4° |
| N21 | S2 | O22 | 114.4° | 106.4° |
| N21 | S2 | O1 | 103.8° | 106.4° |
| S2 | N21 | H17 | 109.5° | 120.0° |
| S2 | N21 | H18 | 109.5° | 120.0° |
| O22 | S2 | O1 | 115.0° | 123.2° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.4° |
| H17 | N21 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H15 | 119.5° | 120.1° |
| C17 | C18 | C19 | H16 | 119.5° | 120.0° |
| C18 | C17 | C16 | H9 | 121.2° | 120.0° |
| C18 | C17 | C16 | H10 | 121.2° | 120.0° |
| C18 | C17 | C16 | C15 | 30.6° | 75.9° |
| C17 | C18 | C19 | C20 | 78.9° | 113.0° |
| C18 | C17 | C16 | H7 | 90.3° | 44.0° |
| C18 | C17 | C16 | H8 | 151.5° | 164.0° |
| C18 | C17 | H9 | H10 | 116.2° | 120.1° |
| C17 | C18 | C19 | H13 | 41.8° | 7.0° |
| C17 | C18 | C19 | H14 | 160.4° | 127.1° |
| C17 | C18 | H15 | H16 | 121.4° | 120.0° |
| C19 | C18 | C17 | C16 | 104.1° | 76.0° |
| C18 | C19 | C20 | H13 | 120.7° | 120.0° |
| C18 | C19 | C20 | H14 | 120.7° | 120.0° |
| C18 | C19 | C20 | C13 | 68.3° | 44.0° |
| C19 | C18 | C17 | H9 | 134.7° | 164.0° |
| C19 | C18 | C17 | H10 | 17.1° | 44.0° |
| C18 | C19 | C20 | H11 | 170.2° | 164.0° |
| C18 | C19 | C20 | H12 | 53.3° | 76.0° |
| C18 | C19 | H13 | H14 | 117.7° | 120.0° |
| C19 | C18 | H15 | H16 | 121.4° | 120.0° |
| C17 | C16 | C15 | H7 | 120.9° | 120.0° |
| C17 | C16 | C15 | H8 | 120.9° | 120.0° |
| C17 | C16 | C15 | C14 | 72.3° | 113.0° |
| C17 | C16 | C15 | H5 | 49.8° | 127.1° |
| C17 | C16 | C15 | H6 | 165.5° | 7.1° |
| C17 | C16 | H7 | H8 | 117.3° | 119.9° |
| C16 | C17 | H9 | H10 | 116.2° | 120.0° |
| C16 | C17 | C18 | H15 | 136.4° | 44.1° |
| C16 | C17 | C18 | H16 | 15.4° | 164.0° |
| C16 | C15 | C14 | H5 | 122.1° | 120.0° |
| C16 | C15 | C14 | H6 | 122.1° | 120.0° |
| C16 | C15 | C14 | C13 | 44.9° | 44.0° |
| C16 | C15 | C14 | H3 | 165.7° | 75.9° |
| C16 | C15 | C14 | H4 | 75.8° | 164.0° |
| C16 | C15 | H5 | H6 | 112.9° | 120.0° |
| C15 | C16 | H7 | H8 | 117.2° | 120.1° |
| C15 | C16 | C17 | H9 | 151.8° | 164.1° |
| C15 | C16 | C17 | H10 | 90.6° | 44.1° |
| C19 | C20 | C13 | H11 | 121.6° | 119.9° |
| C19 | C20 | C13 | H12 | 121.5° | 120.0° |
| C19 | C20 | C13 | C14 | 100.1° | 75.9° |
| C19 | C20 | C13 | N12 | 147.2° | 164.1° |
| C19 | C20 | C13 | H2 | 24.9° | 44.1° |
| C19 | C20 | H11 | H12 | 115.0° | 120.0° |
| C20 | C19 | H13 | H14 | 117.7° | 120.0° |
| C20 | C19 | C18 | H15 | 161.5° | 7.1° |
| C20 | C19 | C18 | H16 | 40.6° | 127.1° |
| C15 | C14 | C13 | C20 | 62.6° | 75.9° |
| C15 | C14 | C13 | H3 | 120.8° | 120.0° |
| C15 | C14 | C13 | H4 | 120.8° | 120.0° |
| C15 | C14 | C13 | N12 | 178.9° | 164.1° |
| C15 | C14 | C13 | H2 | 62.1° | 44.0° |
| C15 | C14 | H3 | H4 | 117.7° | 120.1° |
| C14 | C15 | H5 | H6 | 113.0° | 120.0° |
| C14 | C15 | C16 | H7 | 166.8° | 7.0° |
| C14 | C15 | C16 | H8 | 48.5° | 127.0° |
| C20 | C13 | C14 | N12 | 118.5° | 120.0° |
| C20 | C13 | C14 | H2 | 124.8° | 120.0° |
| C20 | C13 | N12 | H2 | 121.8° | 120.0° |
| C20 | C13 | N12 | C11 | 31.9° | 85.0° |
| C20 | C13 | C14 | H3 | 58.1° | 164.0° |
| C20 | C13 | C14 | H4 | 176.6° | 44.1° |
| C13 | C20 | H11 | H12 | 115.0° | 120.1° |
| C13 | C20 | C19 | H13 | 52.5° | 76.0° |
| C13 | C20 | C19 | H14 | 171.0° | 164.0° |
| C20 | C13 | N12 | H19 | 89.8° | 39.0° |
| C14 | C13 | N12 | H2 | 116.5° | 120.1° |
| C14 | C13 | N12 | C11 | 153.6° | 155.0° |
| C13 | C14 | H3 | H4 | 117.6° | 120.0° |
| C13 | C14 | C15 | H5 | 77.2° | 164.0° |
| C13 | C14 | C15 | H6 | 167.0° | 76.0° |
| C14 | C13 | C20 | H11 | 138.4° | 44.0° |
| C14 | C13 | C20 | H12 | 21.4° | 164.1° |
| C14 | C13 | N12 | H19 | 31.9° | 81.0° |
| C13 | N12 | C11 | C9 | 41.3° | 64.2° |
| C13 | N12 | C11 | H19 | 121.7° | 124.0° |
| C13 | N12 | C11 | C3 | 135.9° | 115.5° |
| N12 | C13 | C14 | H3 | 60.4° | 44.1° |
| N12 | C13 | C14 | H4 | 58.1° | 75.9° |
| N12 | C13 | C20 | H11 | 25.7° | 76.0° |
| N12 | C13 | C20 | H12 | 91.2° | 44.1° |
| F10 | C9 | C8 | C11 | 178.8° | 180.0° |
| F10 | C9 | C11 | N12 | 2.9° | 0.0° |
| F10 | C9 | C8 | C6 | 177.8° | 180.0° |
| F10 | C9 | C11 | C3 | 179.5° | 179.7° |
| F10 | C9 | C8 | H1 | 2.2° | 0.0° |
| C8 | C9 | C11 | N12 | 175.8° | 180.0° |
| C9 | C8 | C6 | H1 | 180.0° | 180.0° |
| C8 | C9 | C11 | C3 | 1.7° | 0.3° |
| C9 | C8 | C6 | F7 | 175.8° | 180.0° |
| C9 | C8 | C6 | C4 | 0.6° | 0.2° |
| C9 | C11 | N12 | C3 | 177.1° | 179.7° |
| C11 | C9 | C8 | C6 | 3.4° | 0.0° |
| C9 | C11 | C3 | C4 | 3.8° | 0.2° |
| C9 | C11 | C3 | S2 | 177.9° | 179.8° |
| C11 | C9 | C8 | H1 | 176.6° | 180.0° |
| C9 | C11 | N12 | H19 | 162.9° | 171.8° |
| N12 | C11 | C3 | C4 | 179.0° | 180.0° |
| N12 | C11 | C3 | S2 | 4.9° | 0.0° |
| C11 | N12 | C13 | H2 | 89.9° | 34.9° |
| C8 | C6 | F7 | C4 | 175.3° | 179.7° |
| C8 | C6 | C4 | C3 | 5.7° | 0.3° |
| C8 | C6 | C4 | F5 | 180.0° | 179.8° |
| C11 | C3 | C4 | C6 | 7.5° | 0.0° |
| C11 | C3 | C4 | S2 | 174.2° | 180.0° |
| C11 | C3 | S2 | N21 | 1.5° | 77.1° |
| C11 | C3 | C4 | F5 | 178.8° | 180.0° |
| C11 | C3 | S2 | O22 | 124.4° | 36.4° |
| C11 | C3 | S2 | O1 | 112.5° | 169.3° |
| C3 | C11 | N12 | H19 | 14.2° | 8.5° |
| F7 | C6 | C4 | C3 | 179.0° | 180.0° |
| F7 | C6 | C4 | F5 | 4.7° | 0.0° |
| F7 | C6 | C8 | H1 | 4.3° | 0.0° |
| C6 | C4 | C3 | F5 | 173.6° | 180.0° |
| C6 | C4 | C3 | S2 | 178.2° | 180.0° |
| C4 | C6 | C8 | H1 | 179.4° | 179.7° |
| C4 | C3 | S2 | N21 | 175.9° | 102.9° |
| C4 | C3 | S2 | O22 | 61.2° | 143.6° |
| C4 | C3 | S2 | O1 | 61.9° | 10.7° |
| C3 | S2 | N21 | O22 | 116.2° | 113.5° |
| C3 | S2 | N21 | O1 | 117.7° | 113.6° |
| S2 | C3 | C4 | F5 | 4.6° | 0.0° |
| C3 | S2 | O22 | O1 | 119.6° | 122.9° |
| C3 | S2 | N21 | H17 | 180.0° | 0.0° |
| C3 | S2 | N21 | H18 | 60.0° | 180.0° |
| N21 | S2 | O22 | O1 | 120.0° | 123.0° |
| S2 | N21 | H17 | H18 | 120.0° | 180.0° |
| O22 | S2 | N21 | H17 | 63.8° | 113.5° |
| O22 | S2 | N21 | H18 | 56.2° | 66.5° |
| O1 | S2 | N21 | H17 | 62.3° | 113.6° |
| O1 | S2 | N21 | H18 | 177.7° | 66.5° |
| H2 | C13 | C14 | H3 | 177.1° | 76.0° |
| H2 | C13 | C14 | H4 | 58.6° | 164.0° |
| H2 | C13 | C20 | H11 | 96.6° | 164.0° |
| H2 | C13 | C20 | H12 | 146.5° | 75.9° |
| H2 | C13 | N12 | H19 | 148.4° | 158.9° |
| H3 | C14 | C15 | H5 | 43.5° | 44.1° |
| H3 | C14 | C15 | H6 | 72.2° | 164.0° |
| H4 | C14 | C15 | H5 | 162.0° | 76.0° |
| H4 | C14 | C15 | H6 | 46.3° | 44.0° |
| H5 | C15 | C16 | H7 | 71.1° | 113.0° |
| H5 | C15 | C16 | H8 | 170.7° | 7.0° |
| H6 | C15 | C16 | H7 | 44.6° | 127.1° |
| H6 | C15 | C16 | H8 | 73.6° | 112.9° |
| H7 | C16 | C17 | H9 | 30.9° | 75.9° |
| H7 | C16 | C17 | H10 | 148.5° | 164.0° |
| H8 | C16 | C17 | H9 | 87.3° | 44.0° |
| H8 | C16 | C17 | H10 | 30.3° | 76.0° |
| H9 | C17 | C18 | H15 | 15.2° | 75.9° |
| H9 | C17 | C18 | H16 | 105.7° | 44.1° |
| H10 | C17 | C18 | H15 | 102.4° | 164.0° |
| H10 | C17 | C18 | H16 | 136.7° | 76.0° |
| H11 | C20 | C19 | H13 | 69.1° | 44.0° |
| H11 | C20 | C19 | H14 | 49.5° | 76.0° |
| H12 | C20 | C19 | H13 | 174.0° | 164.0° |
| H12 | C20 | C19 | H14 | 67.4° | 44.0° |
| H13 | C19 | C18 | H15 | 77.7° | 127.1° |
| H13 | C19 | C18 | H16 | 161.4° | 113.0° |
| H14 | C19 | C18 | H15 | 40.8° | 112.9° |
| H14 | C19 | C18 | H16 | 80.1° | 7.1° |
