3OQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | sing | 1.43Å | 1.43Å | |
| C21 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| F23 | C22 | sing | 1.40Å | 1.35Å | |
| C26 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | F24 | sing | 1.40Å | 1.32Å | |
| C22 | F25 | sing | 1.40Å | 1.32Å | |
| C27 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | S12 | doub | 1.42Å | 1.51Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | S12 | sing | 1.76Å | 1.72Å | |
| S12 | C1 | sing | 1.76Å | 1.72Å | |
| S12 | O13 | doub | 1.42Å | 1.49Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | F11 | sing | 1.40Å | 1.39Å | |
| C5 | N6 | trip | 1.14Å | 1.14Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| O20 | H9 | sing | 0.97Å | 0.95Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | C21 | 110.3° | 109.5° |
| O20 | C19 | C18 | 106.9° | 109.5° |
| O20 | C19 | C22 | 108.2° | 109.5° |
| C19 | O20 | H9 | 109.5° | 114.0° |
| C21 | C19 | C18 | 108.7° | 109.5° |
| C21 | C19 | C22 | 111.1° | 109.5° |
| C19 | C21 | H5 | 109.5° | 109.4° |
| C19 | C21 | H6 | 109.4° | 109.5° |
| C19 | C21 | H7 | 109.4° | 109.5° |
| C18 | C19 | C22 | 111.6° | 109.5° |
| C19 | C18 | C26 | 121.8° | 120.0° |
| C19 | C18 | C17 | 118.3° | 120.0° |
| C19 | C22 | F23 | 109.3° | 109.5° |
| C19 | C22 | F24 | 106.2° | 109.5° |
| C19 | C22 | F25 | 112.7° | 109.5° |
| F23 | C22 | F24 | 113.6° | 109.5° |
| F23 | C22 | F25 | 108.6° | 109.5° |
| C18 | C26 | C27 | 120.6° | 120.0° |
| C26 | C18 | C17 | 120.0° | 120.0° |
| C18 | C26 | H8 | 119.7° | 120.0° |
| C26 | C27 | C15 | 118.6° | 120.0° |
| C27 | C26 | H8 | 119.7° | 120.0° |
| C26 | C27 | H10 | 120.7° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.0° |
| C18 | C17 | H4 | 120.4° | 120.0° |
| F24 | C22 | F25 | 106.4° | 109.4° |
| C27 | C15 | C16 | 120.3° | 120.0° |
| C27 | C15 | S12 | 122.2° | 120.0° |
| C15 | C27 | H10 | 120.7° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.0° |
| C16 | C17 | H4 | 120.3° | 120.0° |
| C17 | C16 | H11 | 119.4° | 120.0° |
| O14 | S12 | C15 | 109.1° | 106.4° |
| O14 | S12 | C1 | 109.6° | 106.4° |
| O14 | S12 | O13 | 107.3° | 123.2° |
| C16 | C15 | S12 | 117.5° | 120.0° |
| C15 | C16 | H11 | 119.4° | 120.0° |
| C15 | S12 | C1 | 110.1° | 107.2° |
| C15 | S12 | O13 | 111.4° | 106.4° |
| C1 | S12 | O13 | 109.2° | 106.4° |
| S12 | C1 | C2 | 115.7° | 119.8° |
| S12 | C1 | C8 | 122.0° | 119.9° |
| C1 | C2 | C3 | 119.5° | 120.2° |
| C2 | C1 | C8 | 122.3° | 120.3° |
| C1 | C2 | H12 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.4° | 119.8° |
| C3 | C2 | H12 | 120.2° | 119.9° |
| C2 | C3 | H13 | 120.4° | 120.1° |
| C1 | C8 | C9 | 123.7° | 119.9° |
| C1 | C8 | C7 | 117.5° | 120.2° |
| C3 | C4 | C7 | 121.7° | 119.7° |
| C3 | C4 | C5 | 115.1° | 120.1° |
| C4 | C3 | H13 | 120.3° | 120.0° |
| C9 | C8 | C7 | 118.8° | 119.9° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C8 | C9 | H14 | 108.7° | 109.5° |
| C8 | C9 | H15 | 108.6° | 109.5° |
| C8 | C7 | C4 | 119.6° | 119.8° |
| C8 | C7 | H1 | 120.2° | 120.2° |
| C7 | C4 | C5 | 123.2° | 120.2° |
| C4 | C7 | H1 | 120.2° | 120.0° |
| C4 | C5 | N6 | 176.2° | 180.0° |
| C9 | C10 | F11 | 109.7° | 109.5° |
| C9 | C10 | H2 | 109.4° | 109.5° |
| C9 | C10 | H3 | 109.4° | 109.5° |
| C10 | C9 | H14 | 108.6° | 109.4° |
| C10 | C9 | H15 | 108.6° | 109.4° |
| F11 | C10 | H2 | 109.4° | 109.4° |
| F11 | C10 | H3 | 109.4° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | C21 | C18 | 116.9° | 120.0° |
| O20 | C19 | C21 | C22 | 119.9° | 120.0° |
| O20 | C19 | C18 | C22 | 118.1° | 120.0° |
| O20 | C19 | C22 | F23 | 53.2° | 60.0° |
| O20 | C19 | C18 | C26 | 15.8° | 30.0° |
| O20 | C19 | C18 | C17 | 163.2° | 149.1° |
| O20 | C19 | C22 | F24 | 69.7° | 180.0° |
| O20 | C19 | C22 | F25 | 174.1° | 60.0° |
| O20 | C19 | C21 | H5 | 180.0° | 180.0° |
| O20 | C19 | C21 | H6 | 60.0° | 60.0° |
| O20 | C19 | C21 | H7 | 60.0° | 60.0° |
| C21 | C19 | C18 | C22 | 122.9° | 120.0° |
| C21 | C19 | C22 | F23 | 68.0° | 180.0° |
| C21 | C19 | C18 | C26 | 134.9° | 150.0° |
| C21 | C19 | C18 | C17 | 44.2° | 29.1° |
| C21 | C19 | C22 | F24 | 169.1° | 60.0° |
| C21 | C19 | C22 | F25 | 52.9° | 60.0° |
| C19 | C21 | H5 | H6 | 120.0° | 120.0° |
| C19 | C21 | H5 | H7 | 120.0° | 120.0° |
| C19 | C21 | H6 | H7 | 120.0° | 120.0° |
| C21 | C19 | O20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C22 | F23 | 170.5° | 60.0° |
| C19 | C18 | C26 | C17 | 179.1° | 179.0° |
| C19 | C18 | C26 | C27 | 179.2° | 179.9° |
| C18 | C19 | C22 | F24 | 47.6° | 60.0° |
| C18 | C19 | C22 | F25 | 68.6° | 180.0° |
| C19 | C18 | C17 | C16 | 179.3° | 179.7° |
| C19 | C18 | C17 | H4 | 0.7° | 0.3° |
| C18 | C19 | C21 | H5 | 63.1° | 60.0° |
| C18 | C19 | C21 | H6 | 176.9° | 180.0° |
| C18 | C19 | C21 | H7 | 56.9° | 60.0° |
| C19 | C18 | C26 | H8 | 0.8° | 1.0° |
| C18 | C19 | O20 | H9 | 62.0° | 60.0° |
| C19 | C22 | F23 | F24 | 118.4° | 120.0° |
| C19 | C22 | F23 | F25 | 123.4° | 120.0° |
| C22 | C19 | C18 | C26 | 102.2° | 90.0° |
| C22 | C19 | C18 | C17 | 78.7° | 90.9° |
| C19 | C22 | F24 | F25 | 120.4° | 120.0° |
| C22 | C19 | C21 | H5 | 60.1° | 60.0° |
| C22 | C19 | C21 | H6 | 59.9° | 60.0° |
| C22 | C19 | C21 | H7 | 179.9° | 180.0° |
| C22 | C19 | O20 | H9 | 58.3° | 60.0° |
| F23 | C22 | F24 | F25 | 119.5° | 120.0° |
| C18 | C26 | C27 | H8 | 180.0° | 179.1° |
| C18 | C26 | C27 | C15 | 0.1° | 0.6° |
| C26 | C18 | C17 | C16 | 0.2° | 0.6° |
| C26 | C18 | C17 | H4 | 179.8° | 179.3° |
| C18 | C26 | C27 | H10 | 179.9° | 179.3° |
| C27 | C26 | C18 | C17 | 0.1° | 0.9° |
| C26 | C27 | C15 | H10 | 180.0° | 179.9° |
| C26 | C27 | C15 | C16 | 0.1° | 0.1° |
| C26 | C27 | C15 | S12 | 179.6° | 179.7° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C18 | C26 | H8 | 179.9° | 180.0° |
| C18 | C17 | C16 | H11 | 179.8° | 179.9° |
| C27 | C15 | C16 | C17 | 0.2° | 0.3° |
| C27 | C15 | S12 | O14 | 67.7° | 161.8° |
| C27 | C15 | C16 | S12 | 179.8° | 179.7° |
| C27 | C15 | S12 | C1 | 52.6° | 84.7° |
| C27 | C15 | S12 | O13 | 174.0° | 28.8° |
| C15 | C27 | C26 | H8 | 179.9° | 179.7° |
| C27 | C15 | C16 | H11 | 179.8° | 179.7° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | S12 | 179.6° | 180.0° |
| O14 | S12 | C15 | C16 | 112.1° | 18.5° |
| O14 | S12 | C15 | C1 | 120.3° | 113.5° |
| O14 | S12 | C15 | O13 | 118.3° | 132.9° |
| O14 | S12 | C1 | O13 | 117.4° | 133.0° |
| O14 | S12 | C1 | C2 | 14.0° | 37.7° |
| O14 | S12 | C1 | C8 | 166.4° | 142.3° |
| C16 | C15 | S12 | C1 | 127.6° | 95.0° |
| C16 | C15 | S12 | O13 | 6.3° | 151.5° |
| C15 | C16 | C17 | H4 | 179.8° | 179.9° |
| C16 | C15 | C27 | H10 | 179.9° | 179.9° |
| C15 | S12 | C1 | O13 | 122.6° | 113.5° |
| C15 | S12 | C1 | C2 | 106.0° | 75.8° |
| C15 | S12 | C1 | C8 | 73.6° | 104.2° |
| S12 | C15 | C27 | H10 | 0.4° | 0.4° |
| S12 | C15 | C16 | H11 | 0.4° | 0.0° |
| S12 | C1 | C2 | C8 | 179.6° | 180.0° |
| S12 | C1 | C2 | C3 | 179.8° | 179.7° |
| S12 | C1 | C8 | C9 | 1.1° | 0.0° |
| S12 | C1 | C8 | C7 | 179.8° | 180.0° |
| S12 | C1 | C2 | H12 | 0.2° | 0.1° |
| O13 | S12 | C1 | C2 | 131.3° | 170.7° |
| O13 | S12 | C1 | C8 | 49.0° | 9.4° |
| C1 | C2 | C3 | H12 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C8 | C9 | 179.3° | 180.0° |
| C2 | C1 | C8 | C7 | 0.2° | 0.0° |
| C1 | C2 | C3 | H13 | 179.9° | 180.0° |
| C3 | C2 | C1 | C8 | 0.2° | 0.2° |
| C2 | C3 | C4 | H13 | 180.0° | 179.5° |
| C2 | C3 | C4 | C7 | 0.2° | 0.5° |
| C2 | C3 | C4 | C5 | 179.5° | 179.7° |
| C1 | C8 | C9 | C7 | 179.1° | 180.0° |
| C1 | C8 | C7 | C4 | 0.1° | 0.0° |
| C1 | C8 | C9 | C10 | 102.5° | 81.7° |
| C1 | C8 | C7 | H1 | 179.9° | 179.9° |
| C8 | C1 | C2 | H12 | 179.9° | 179.9° |
| C1 | C8 | C9 | H14 | 18.0° | 158.3° |
| C1 | C8 | C9 | H15 | 137.0° | 38.3° |
| C3 | C4 | C7 | C8 | 0.2° | 0.3° |
| C3 | C4 | C7 | C5 | 179.7° | 179.7° |
| C3 | C4 | C5 | N6 | 7.3° | 178.5° |
| C3 | C4 | C7 | H1 | 179.8° | 179.8° |
| C4 | C3 | C2 | H12 | 179.9° | 179.6° |
| C9 | C8 | C7 | C4 | 179.2° | 180.0° |
| C8 | C9 | C10 | H14 | 120.5° | 120.0° |
| C8 | C9 | C10 | H15 | 120.5° | 120.0° |
| C8 | C9 | C10 | F11 | 97.1° | 174.5° |
| C9 | C8 | C7 | H1 | 0.8° | 0.1° |
| C8 | C9 | C10 | H2 | 22.9° | 54.5° |
| C8 | C9 | C10 | H3 | 142.8° | 65.5° |
| C8 | C9 | H14 | H15 | 118.5° | 120.1° |
| C8 | C7 | C4 | H1 | 180.0° | 179.9° |
| C8 | C7 | C4 | C5 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 78.4° | 98.3° |
| C7 | C8 | C9 | H14 | 161.1° | 21.6° |
| C7 | C8 | C9 | H15 | 42.1° | 141.7° |
| C7 | C4 | C5 | N6 | 173.0° | 1.8° |
| C7 | C4 | C3 | H13 | 179.8° | 179.9° |
| C5 | C4 | C7 | H1 | 0.5° | 0.1° |
| C5 | C4 | C3 | H13 | 0.5° | 0.2° |
| C9 | C10 | F11 | H2 | 120.0° | 120.0° |
| C9 | C10 | F11 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 119.9° | 120.1° |
| C10 | C9 | H14 | H15 | 118.5° | 119.9° |
| F11 | C10 | H2 | H3 | 119.9° | 119.9° |
| F11 | C10 | C9 | H14 | 142.3° | 65.5° |
| F11 | C10 | C9 | H15 | 23.3° | 54.5° |
| H2 | C10 | C9 | H14 | 97.6° | 174.5° |
| H2 | C10 | C9 | H15 | 143.4° | 65.5° |
| H3 | C10 | C9 | H14 | 22.3° | 54.5° |
| H3 | C10 | C9 | H15 | 96.7° | 174.4° |
| H4 | C17 | C16 | H11 | 0.2° | 0.1° |
| H5 | C21 | H6 | H7 | 120.0° | 120.1° |
| H8 | C26 | C27 | H10 | 0.1° | 0.2° |
| H12 | C2 | C3 | H13 | 0.1° | 0.1° |
