8IQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C02 | doub | 1.21Å | 1.25Å | |
| F10 | C07 | sing | 1.40Å | 1.33Å | |
| C18 | N19 | sing | 1.37Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C03 | sing | 1.47Å | 1.52Å | |
| C03 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.39Å | 1.44Å | |
| N14 | C15 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| N19 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | C21 | sing | 1.46Å | 1.44Å | Aromatic |
| C07 | F09 | sing | 1.40Å | 1.34Å | |
| C07 | O06 | sing | 1.43Å | 1.40Å | |
| C07 | F08 | sing | 1.40Å | 1.34Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | O06 | sing | 1.36Å | 1.43Å | |
| C20 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C02 | O01 | 118.5° | 120.0° |
| O26 | C02 | C03 | 122.3° | 120.0° |
| F10 | C07 | F09 | 107.5° | 109.5° |
| F10 | C07 | O06 | 108.8° | 109.5° |
| F10 | C07 | F08 | 113.0° | 109.5° |
| N19 | C18 | C17 | 108.3° | 109.9° |
| C18 | N19 | C20 | 111.2° | 109.9° |
| N19 | C18 | H10 | 125.8° | 125.0° |
| C18 | N19 | H14 | 124.4° | 125.1° |
| C18 | C17 | C16 | 126.8° | 126.5° |
| C18 | C17 | C21 | 106.3° | 107.0° |
| C17 | C18 | H10 | 125.9° | 125.0° |
| O01 | C02 | C03 | 119.2° | 120.0° |
| C02 | O01 | H15 | 109.5° | 117.1° |
| C02 | C03 | C13 | 118.0° | 120.2° |
| C02 | C03 | C04 | 123.6° | 120.2° |
| C13 | C03 | C04 | 118.4° | 119.6° |
| C03 | C13 | N14 | 122.3° | 120.1° |
| C03 | C13 | C12 | 121.8° | 119.7° |
| C03 | C04 | C05 | 119.3° | 119.9° |
| C03 | C04 | H5 | 120.3° | 120.0° |
| C13 | N14 | C15 | 117.8° | 120.0° |
| N14 | C13 | C12 | 115.9° | 120.1° |
| C13 | N14 | H13 | 107.4° | 120.0° |
| N14 | C15 | C16 | 109.0° | 109.4° |
| N14 | C15 | H1 | 109.6° | 109.4° |
| N14 | C15 | H2 | 109.6° | 109.5° |
| C15 | N14 | H13 | 107.3° | 120.0° |
| C17 | C16 | C15 | 111.0° | 109.4° |
| C16 | C17 | C21 | 126.9° | 126.5° |
| C17 | C16 | H8 | 109.1° | 109.4° |
| C17 | C16 | H9 | 109.1° | 109.4° |
| C16 | C15 | H1 | 109.6° | 109.5° |
| C16 | C15 | H2 | 109.6° | 109.5° |
| C15 | C16 | H8 | 109.1° | 109.5° |
| C15 | C16 | H9 | 109.1° | 109.5° |
| C13 | C12 | C11 | 119.7° | 120.1° |
| C13 | C12 | H7 | 120.2° | 119.9° |
| C04 | C05 | C11 | 120.5° | 120.3° |
| C04 | C05 | O06 | 125.9° | 119.9° |
| C05 | C04 | H5 | 120.4° | 120.1° |
| N19 | C20 | C21 | 108.3° | 107.2° |
| N19 | C20 | C25 | 131.7° | 133.5° |
| C20 | N19 | H14 | 124.4° | 125.1° |
| C17 | C21 | C20 | 105.9° | 106.1° |
| C17 | C21 | C22 | 134.2° | 134.0° |
| F09 | C07 | O06 | 110.3° | 109.4° |
| F09 | C07 | F08 | 109.2° | 109.5° |
| O06 | C07 | F08 | 107.9° | 109.5° |
| C07 | O06 | C05 | 118.8° | 117.0° |
| C12 | C11 | C05 | 120.2° | 120.4° |
| C12 | C11 | H6 | 119.9° | 119.8° |
| C11 | C12 | H7 | 120.2° | 119.9° |
| C11 | C05 | O06 | 113.6° | 119.9° |
| C05 | C11 | H6 | 119.9° | 119.8° |
| C21 | C20 | C25 | 120.0° | 119.4° |
| C20 | C21 | C22 | 120.0° | 119.9° |
| C20 | C25 | C24 | 120.3° | 119.8° |
| C20 | C25 | H12 | 119.9° | 120.2° |
| C21 | C22 | C23 | 119.9° | 119.8° |
| C21 | C22 | H3 | 120.1° | 120.1° |
| C25 | C24 | C23 | 119.5° | 120.7° |
| C25 | C24 | H4 | 120.2° | 119.6° |
| C24 | C25 | H12 | 119.9° | 120.1° |
| C22 | C23 | C24 | 120.3° | 120.4° |
| C23 | C22 | H3 | 120.0° | 120.1° |
| C22 | C23 | H11 | 119.9° | 119.8° |
| C23 | C24 | H4 | 120.2° | 119.6° |
| C24 | C23 | H11 | 119.9° | 119.8° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C02 | O01 | C03 | 179.9° | 180.0° |
| O26 | C02 | C03 | C13 | 161.6° | 5.9° |
| O26 | C02 | C03 | C04 | 18.7° | 174.1° |
| O26 | C02 | O01 | H15 | 0.0° | 0.0° |
| F10 | C07 | F09 | O06 | 118.6° | 120.0° |
| F10 | C07 | F09 | F08 | 122.9° | 120.1° |
| F10 | C07 | O06 | F08 | 123.0° | 120.0° |
| F10 | C07 | O06 | C05 | 57.3° | 60.0° |
| N19 | C18 | C17 | H10 | 180.0° | 179.7° |
| N19 | C18 | C17 | C16 | 179.5° | 179.7° |
| C18 | N19 | C20 | H14 | 180.0° | 179.7° |
| N19 | C18 | C17 | C21 | 1.0° | 0.1° |
| C18 | N19 | C20 | C21 | 1.2° | 0.5° |
| C18 | N19 | C20 | C25 | 179.9° | 179.9° |
| C18 | C17 | C16 | C21 | 179.5° | 179.7° |
| C18 | C17 | C16 | C15 | 112.8° | 94.7° |
| C17 | C18 | N19 | C20 | 1.4° | 0.3° |
| C18 | C17 | C21 | C20 | 0.2° | 0.2° |
| C18 | C17 | C21 | C22 | 179.8° | 179.8° |
| C18 | C17 | C16 | H8 | 7.4° | 145.3° |
| C18 | C17 | C16 | H9 | 127.0° | 25.3° |
| C17 | C18 | N19 | H14 | 178.6° | 180.0° |
| O01 | C02 | C03 | C13 | 18.3° | 174.2° |
| O01 | C02 | C03 | C04 | 161.4° | 5.8° |
| C02 | C03 | C13 | C04 | 179.7° | 180.0° |
| C02 | C03 | C13 | N14 | 0.2° | 0.2° |
| C02 | C03 | C13 | C12 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | H5 | 0.1° | 0.0° |
| C03 | C02 | O01 | H15 | 179.9° | 180.0° |
| C03 | C13 | N14 | C12 | 179.6° | 179.8° |
| C03 | C13 | N14 | C15 | 165.9° | 174.6° |
| C13 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C03 | C04 | H5 | 179.8° | 180.0° |
| C03 | C13 | C12 | H7 | 179.7° | 180.0° |
| C03 | C13 | N14 | H13 | 44.7° | 5.4° |
| C04 | C03 | C13 | N14 | 179.5° | 179.7° |
| C04 | C03 | C13 | C12 | 0.1° | 0.1° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C11 | 0.6° | 0.0° |
| C03 | C04 | C05 | O06 | 179.8° | 180.0° |
| C13 | N14 | C15 | H13 | 121.2° | 180.0° |
| C13 | N14 | C15 | C16 | 173.3° | 180.0° |
| N14 | C13 | C12 | C11 | 179.2° | 179.7° |
| C13 | N14 | C15 | H1 | 53.4° | 60.0° |
| C13 | N14 | C15 | H2 | 66.7° | 60.0° |
| N14 | C13 | C12 | H7 | 0.7° | 0.2° |
| N14 | C15 | C16 | C17 | 172.3° | 180.0° |
| N14 | C15 | C16 | H1 | 119.9° | 119.9° |
| N14 | C15 | C16 | H2 | 119.9° | 120.0° |
| C15 | N14 | C13 | C12 | 13.7° | 5.6° |
| N14 | C15 | H1 | H2 | 120.2° | 120.1° |
| N14 | C15 | C16 | H8 | 52.0° | 60.0° |
| N14 | C15 | C16 | H9 | 67.5° | 60.1° |
| C17 | C16 | C15 | H8 | 120.2° | 119.9° |
| C17 | C16 | C15 | H9 | 120.2° | 120.0° |
| C16 | C17 | C21 | C20 | 179.8° | 180.0° |
| C16 | C17 | C21 | C22 | 0.6° | 0.0° |
| C17 | C16 | C15 | H1 | 52.3° | 60.0° |
| C17 | C16 | C15 | H2 | 67.8° | 60.0° |
| C17 | C16 | H8 | H9 | 119.3° | 119.9° |
| C16 | C17 | C18 | H10 | 0.5° | 0.1° |
| C15 | C16 | C17 | C21 | 66.7° | 85.0° |
| C16 | C15 | H1 | H2 | 120.2° | 120.0° |
| C15 | C16 | H8 | H9 | 119.3° | 120.1° |
| C16 | C15 | N14 | H13 | 65.4° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C05 | 0.7° | 0.1° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | C13 | N14 | H13 | 134.9° | 174.4° |
| C04 | C05 | O06 | C07 | 5.8° | 180.0° |
| C04 | C05 | C11 | C12 | 0.9° | 0.0° |
| C04 | C05 | C11 | O06 | 179.2° | 180.0° |
| C04 | C05 | C11 | H6 | 179.1° | 179.9° |
| N19 | C20 | C21 | C17 | 0.5° | 0.4° |
| N19 | C20 | C21 | C25 | 178.9° | 179.5° |
| N19 | C20 | C21 | C22 | 179.1° | 179.6° |
| N19 | C20 | C25 | C24 | 178.8° | 179.5° |
| C20 | N19 | C18 | H10 | 178.6° | 180.0° |
| N19 | C20 | C25 | H12 | 1.2° | 0.6° |
| C17 | C21 | C20 | C22 | 179.6° | 180.0° |
| C17 | C21 | C20 | C25 | 179.4° | 180.0° |
| C17 | C21 | C22 | C23 | 179.8° | 180.0° |
| C17 | C21 | C22 | H3 | 0.2° | 0.0° |
| C21 | C17 | C16 | H8 | 173.1° | 35.0° |
| C21 | C17 | C16 | H9 | 53.6° | 155.0° |
| C21 | C17 | C18 | H10 | 179.0° | 179.7° |
| F09 | C07 | O06 | F08 | 119.2° | 120.0° |
| F09 | C07 | O06 | C05 | 175.1° | 60.0° |
| C07 | O06 | C05 | C11 | 175.0° | 0.1° |
| F08 | C07 | O06 | C05 | 65.7° | 180.0° |
| C12 | C11 | C05 | H6 | 180.0° | 179.9° |
| C12 | C11 | C05 | O06 | 179.9° | 179.9° |
| C11 | C05 | C04 | H5 | 179.4° | 180.0° |
| C05 | C11 | C12 | H7 | 179.3° | 179.9° |
| O06 | C05 | C04 | H5 | 0.2° | 0.0° |
| O06 | C05 | C11 | H6 | 0.1° | 0.0° |
| C21 | C20 | C25 | C24 | 0.3° | 0.1° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H3 | 179.7° | 180.0° |
| C21 | C20 | C25 | H12 | 179.7° | 180.0° |
| C21 | C20 | N19 | H14 | 178.8° | 179.8° |
| C25 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C25 | C24 | H12 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.2° | 0.1° |
| C20 | C25 | C24 | H4 | 179.7° | 180.0° |
| C25 | C20 | N19 | H14 | 0.1° | 0.4° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H11 | 179.2° | 180.0° |
| C25 | C24 | C23 | C22 | 0.8° | 0.0° |
| C25 | C24 | C23 | H4 | 180.0° | 179.9° |
| C25 | C24 | C23 | H11 | 179.2° | 179.9° |
| C22 | C23 | C24 | H11 | 180.0° | 179.9° |
| C22 | C23 | C24 | H4 | 179.2° | 180.0° |
| C24 | C23 | C22 | H3 | 179.2° | 180.0° |
| C23 | C24 | C25 | H12 | 179.8° | 180.0° |
| H1 | C15 | C16 | H8 | 67.9° | 59.9° |
| H1 | C15 | C16 | H9 | 172.6° | 180.0° |
| H1 | C15 | N14 | H13 | 174.6° | 120.0° |
| H2 | C15 | C16 | H8 | 172.0° | 180.0° |
| H2 | C15 | C16 | H9 | 52.4° | 59.9° |
| H2 | C15 | N14 | H13 | 54.5° | 120.0° |
| H3 | C22 | C23 | H11 | 0.8° | 0.1° |
| H4 | C24 | C23 | H11 | 0.8° | 0.0° |
| H4 | C24 | C25 | H12 | 0.2° | 0.1° |
| H6 | C11 | C12 | H7 | 0.7° | 0.1° |
| H10 | C18 | N19 | H14 | 1.4° | 0.3° |
