0LK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.51Å | 1.49Å | |
| C03 | C07 | sing | 1.51Å | 1.47Å | |
| N27 | C25 | doub | 1.30Å | 1.40Å | |
| C09 | C08 | sing | 1.54Å | 1.47Å | |
| N10 | C25 | sing | 1.37Å | 1.25Å | |
| N10 | C08 | sing | 1.46Å | 1.54Å | |
| C25 | N26 | sing | 1.37Å | 1.39Å | |
| C07 | C08 | sing | 1.54Å | 1.63Å | |
| C07 | N11 | sing | 1.46Å | 1.54Å | |
| N11 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O17 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.49Å | 1.50Å | |
| O16 | C13 | doub | 1.21Å | 1.33Å | |
| C13 | N14 | sing | 1.35Å | 1.32Å | |
| N14 | C15 | sing | 1.40Å | 1.37Å | |
| C15 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.48Å | Aromatic |
| C21 | F24 | sing | 1.35Å | 1.31Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.75Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N26 | H15 | sing | 0.97Å | 1.00Å | |
| N26 | H16 | sing | 0.97Å | 1.00Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C06 | C05 | 119.9° | 119.9° |
| C06 | C01 | C02 | 120.9° | 119.9° |
| C06 | C01 | H2 | 119.5° | 120.0° |
| C01 | C06 | H5 | 120.0° | 120.0° |
| C06 | C05 | C04 | 118.8° | 120.2° |
| C06 | C05 | H4 | 120.6° | 119.9° |
| C05 | C06 | H5 | 120.0° | 120.1° |
| C01 | C02 | C03 | 119.6° | 120.2° |
| C02 | C01 | H2 | 119.6° | 120.0° |
| C01 | C02 | H3 | 120.2° | 119.9° |
| C05 | C04 | C03 | 122.1° | 119.9° |
| C05 | C04 | C09 | 127.0° | 130.4° |
| C04 | C05 | H4 | 120.6° | 119.8° |
| C02 | C03 | C04 | 118.8° | 119.8° |
| C02 | C03 | C07 | 129.2° | 130.4° |
| C03 | C02 | H3 | 120.2° | 119.9° |
| C03 | C04 | C09 | 110.9° | 109.8° |
| C04 | C03 | C07 | 112.0° | 109.8° |
| C04 | C09 | C08 | 105.6° | 105.2° |
| C04 | C09 | H8 | 110.4° | 110.3° |
| C04 | C09 | H9 | 110.4° | 110.3° |
| C03 | C07 | C08 | 101.8° | 105.2° |
| C03 | C07 | N11 | 114.1° | 110.3° |
| C03 | C07 | H6 | 111.0° | 110.3° |
| N27 | C25 | N10 | 119.7° | 119.9° |
| N27 | C25 | N26 | 117.3° | 120.0° |
| C25 | N27 | H17 | 112.0° | 119.9° |
| C09 | C08 | N10 | 109.7° | 111.0° |
| C09 | C08 | C07 | 105.5° | 102.4° |
| C09 | C08 | H7 | 111.3° | 110.8° |
| C08 | C09 | H8 | 110.4° | 110.3° |
| C08 | C09 | H9 | 110.4° | 110.3° |
| C25 | N10 | C08 | 125.8° | 120.1° |
| N10 | C25 | N26 | 123.0° | 120.0° |
| C25 | N10 | H10 | 117.1° | 120.0° |
| N10 | C08 | C07 | 110.6° | 110.9° |
| N10 | C08 | H7 | 110.4° | 110.7° |
| C08 | N10 | H10 | 117.1° | 120.0° |
| C25 | N26 | H15 | 120.0° | 120.0° |
| C25 | N26 | H16 | 120.0° | 120.0° |
| C08 | C07 | N11 | 110.9° | 110.3° |
| C08 | C07 | H6 | 108.8° | 110.3° |
| C07 | C08 | H7 | 109.1° | 110.8° |
| C07 | N11 | C12 | 126.2° | 120.0° |
| N11 | C07 | H6 | 109.9° | 110.3° |
| C07 | N11 | H11 | 116.9° | 120.0° |
| N11 | C12 | O17 | 121.5° | 120.0° |
| N11 | C12 | C13 | 118.1° | 120.0° |
| C12 | N11 | H11 | 116.9° | 120.0° |
| O17 | C12 | C13 | 120.4° | 120.0° |
| C12 | C13 | O16 | 116.5° | 120.0° |
| C12 | C13 | N14 | 119.0° | 120.0° |
| O16 | C13 | N14 | 124.5° | 120.1° |
| C13 | N14 | C15 | 128.1° | 120.0° |
| C13 | N14 | H12 | 116.0° | 120.0° |
| N14 | C15 | C22 | 122.7° | 120.0° |
| N14 | C15 | C18 | 119.9° | 120.0° |
| C15 | N14 | H12 | 116.0° | 120.0° |
| C22 | C15 | C18 | 117.4° | 119.9° |
| C15 | C22 | C21 | 120.6° | 119.9° |
| C15 | C22 | H1 | 119.7° | 120.0° |
| C15 | C18 | C19 | 120.8° | 120.0° |
| C15 | C18 | H13 | 119.6° | 120.0° |
| C22 | C21 | F24 | 119.1° | 120.0° |
| C22 | C21 | C20 | 121.3° | 120.0° |
| C21 | C22 | H1 | 119.7° | 120.1° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | H13 | 119.6° | 120.0° |
| C18 | C19 | H14 | 119.7° | 120.0° |
| F24 | C21 | C20 | 119.6° | 120.0° |
| C21 | C20 | C19 | 119.3° | 120.1° |
| C21 | C20 | CL | 119.4° | 120.0° |
| C19 | C20 | CL | 121.4° | 119.9° |
| C20 | C19 | H14 | 119.7° | 119.9° |
| H8 | C09 | H9 | 109.5° | 110.3° |
| H15 | N26 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C06 | C05 | H5 | 180.0° | 179.5° |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H3 | 179.9° | 179.7° |
| C01 | C06 | C05 | H4 | 179.9° | 179.7° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | H4 | 180.0° | 179.8° |
| C06 | C05 | C04 | C03 | 0.3° | 0.2° |
| C06 | C05 | C04 | C09 | 179.9° | 179.8° |
| C05 | C06 | C01 | H2 | 179.9° | 179.8° |
| C01 | C02 | C03 | H3 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | C07 | 179.4° | 180.0° |
| C02 | C01 | C06 | H5 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C03 | C09 | 179.8° | 180.0° |
| C05 | C04 | C03 | C07 | 179.7° | 180.0° |
| C05 | C04 | C09 | C08 | 166.6° | 162.8° |
| C04 | C05 | C06 | H5 | 179.9° | 180.0° |
| C05 | C04 | C09 | H8 | 47.3° | 78.3° |
| C05 | C04 | C09 | H9 | 74.0° | 43.9° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C02 | C03 | C04 | C09 | 179.8° | 180.0° |
| C02 | C03 | C07 | C08 | 167.9° | 162.8° |
| C02 | C03 | C07 | N11 | 72.6° | 43.8° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C02 | C03 | C07 | H6 | 52.3° | 78.3° |
| C03 | C04 | C09 | C08 | 13.6° | 17.2° |
| C04 | C03 | C07 | C08 | 11.4° | 17.2° |
| C04 | C03 | C07 | N11 | 108.2° | 136.1° |
| C04 | C03 | C02 | H3 | 179.8° | 179.9° |
| C03 | C04 | C05 | H4 | 179.7° | 180.0° |
| C04 | C03 | C07 | H6 | 127.0° | 101.7° |
| C03 | C04 | C09 | H8 | 133.0° | 101.7° |
| C03 | C04 | C09 | H9 | 105.8° | 136.1° |
| C09 | C04 | C03 | C07 | 0.5° | 0.0° |
| C04 | C09 | C08 | H8 | 119.4° | 118.9° |
| C04 | C09 | C08 | H9 | 119.4° | 119.0° |
| C04 | C09 | C08 | N10 | 99.6° | 144.7° |
| C04 | C09 | C08 | C07 | 19.6° | 26.3° |
| C09 | C04 | C05 | H4 | 0.1° | 0.0° |
| C04 | C09 | C08 | H7 | 137.9° | 91.9° |
| C04 | C09 | H8 | H9 | 121.8° | 122.2° |
| C03 | C07 | C08 | C09 | 19.1° | 26.3° |
| C03 | C07 | C08 | N10 | 99.5° | 144.8° |
| C03 | C07 | C08 | N11 | 121.8° | 118.9° |
| C03 | C07 | C08 | H6 | 117.3° | 118.9° |
| C03 | C07 | N11 | H6 | 125.4° | 122.2° |
| C03 | C07 | N11 | C12 | 161.8° | 86.5° |
| C07 | C03 | C02 | H3 | 0.6° | 0.1° |
| C03 | C07 | C08 | H7 | 138.8° | 91.8° |
| C03 | C07 | N11 | H11 | 18.2° | 93.6° |
| N27 | C25 | N10 | N26 | 179.3° | 179.9° |
| N27 | C25 | N10 | C08 | 179.3° | 0.0° |
| N27 | C25 | N10 | H10 | 0.7° | 180.0° |
| N27 | C25 | N26 | H15 | 179.3° | 180.0° |
| N27 | C25 | N26 | H16 | 0.7° | 0.1° |
| C09 | C08 | N10 | C25 | 174.1° | 91.9° |
| C09 | C08 | N10 | C07 | 116.0° | 113.1° |
| C09 | C08 | N10 | H7 | 123.1° | 123.5° |
| C09 | C08 | C07 | H7 | 119.7° | 118.2° |
| C09 | C08 | C07 | N11 | 102.6° | 145.3° |
| C09 | C08 | C07 | H6 | 136.4° | 92.6° |
| C08 | C09 | H8 | H9 | 121.8° | 122.1° |
| C09 | C08 | N10 | H10 | 5.9° | 88.1° |
| C25 | N10 | C08 | H10 | 180.0° | 180.0° |
| C25 | N10 | C08 | C07 | 58.1° | 155.0° |
| C25 | N10 | C08 | H7 | 62.9° | 31.5° |
| N10 | C25 | N26 | H15 | 0.0° | 0.1° |
| N10 | C25 | N26 | H16 | 180.0° | 180.0° |
| N10 | C25 | N27 | H17 | 179.3° | 180.0° |
| C08 | N10 | C25 | N26 | 1.4° | 179.9° |
| N10 | C08 | C07 | H7 | 121.7° | 123.4° |
| N10 | C08 | C07 | N11 | 138.8° | 96.3° |
| N10 | C08 | C07 | H6 | 17.8° | 25.8° |
| N10 | C08 | C09 | H8 | 19.8° | 25.7° |
| N10 | C08 | C09 | H9 | 141.1° | 96.4° |
| N26 | C25 | N10 | H10 | 178.6° | 0.0° |
| C25 | N26 | H15 | H16 | 180.0° | 179.9° |
| N26 | C25 | N27 | H17 | 0.0° | 0.1° |
| C08 | C07 | N11 | H6 | 120.3° | 122.1° |
| C08 | C07 | N11 | C12 | 47.5° | 157.7° |
| C07 | C08 | C09 | H8 | 139.0° | 92.6° |
| C07 | C08 | C09 | H9 | 99.7° | 145.3° |
| C07 | C08 | N10 | H10 | 121.9° | 25.0° |
| C08 | C07 | N11 | H11 | 132.5° | 22.2° |
| C07 | N11 | C12 | H11 | 180.0° | 179.9° |
| C07 | N11 | C12 | O17 | 19.6° | 0.1° |
| C07 | N11 | C12 | C13 | 160.4° | 180.0° |
| N11 | C07 | C08 | H7 | 17.1° | 27.1° |
| N11 | C12 | O17 | C13 | 180.0° | 179.9° |
| N11 | C12 | C13 | O16 | 0.9° | 0.3° |
| N11 | C12 | C13 | N14 | 179.5° | 180.0° |
| C12 | N11 | C07 | H6 | 72.8° | 35.7° |
| O17 | C12 | C13 | O16 | 179.1° | 179.8° |
| O17 | C12 | C13 | N14 | 0.5° | 0.0° |
| O17 | C12 | N11 | H11 | 160.4° | 180.0° |
| C12 | C13 | O16 | N14 | 179.6° | 179.8° |
| C12 | C13 | N14 | C15 | 178.6° | 175.4° |
| C13 | C12 | N11 | H11 | 19.6° | 0.1° |
| C12 | C13 | N14 | H12 | 1.4° | 4.6° |
| O16 | C13 | N14 | C15 | 1.8° | 4.4° |
| O16 | C13 | N14 | H12 | 178.3° | 175.6° |
| C13 | N14 | C15 | H12 | 180.0° | 180.0° |
| C13 | N14 | C15 | C22 | 14.0° | 144.9° |
| C13 | N14 | C15 | C18 | 163.7° | 35.3° |
| N14 | C15 | C22 | C18 | 177.7° | 179.8° |
| N14 | C15 | C22 | C21 | 178.9° | 179.8° |
| N14 | C15 | C18 | C19 | 178.9° | 179.7° |
| N14 | C15 | C22 | H1 | 1.1° | 0.2° |
| N14 | C15 | C18 | H13 | 1.0° | 0.3° |
| C15 | C22 | C21 | H1 | 180.0° | 180.0° |
| C22 | C15 | C18 | C19 | 1.1° | 0.0° |
| C15 | C22 | C21 | F24 | 179.1° | 180.0° |
| C15 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C15 | N14 | H12 | 166.0° | 35.1° |
| C22 | C15 | C18 | H13 | 178.8° | 180.0° |
| C18 | C15 | C22 | C21 | 1.2° | 0.0° |
| C15 | C18 | C19 | H13 | 180.0° | 180.0° |
| C15 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C15 | C22 | H1 | 178.8° | 180.0° |
| C18 | C15 | N14 | H12 | 16.3° | 144.7° |
| C15 | C18 | C19 | H14 | 179.6° | 179.9° |
| C22 | C21 | F24 | C20 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | CL | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | CL | 179.8° | 180.0° |
| F24 | C21 | C20 | C19 | 179.9° | 180.0° |
| F24 | C21 | C20 | CL | 0.6° | 0.0° |
| F24 | C21 | C22 | H1 | 0.8° | 0.0° |
| C21 | C20 | C19 | CL | 179.4° | 180.0° |
| C20 | C21 | C22 | H1 | 179.5° | 180.0° |
| C21 | C20 | C19 | H14 | 179.6° | 179.9° |
| C20 | C19 | C18 | H13 | 179.6° | 180.0° |
| CL | C20 | C19 | H14 | 0.2° | 0.0° |
| H2 | C01 | C02 | H3 | 0.0° | 0.1° |
| H2 | C01 | C06 | H5 | 0.1° | 0.3° |
| H4 | C05 | C06 | H5 | 0.1° | 0.3° |
| H6 | C07 | C08 | H7 | 103.9° | 149.2° |
| H6 | C07 | N11 | H11 | 107.2° | 144.2° |
| H7 | C08 | C09 | H8 | 102.7° | 149.2° |
| H7 | C08 | C09 | H9 | 18.5° | 27.1° |
| H7 | C08 | N10 | H10 | 117.1° | 148.4° |
| H13 | C18 | C19 | H14 | 0.4° | 0.1° |
