9WK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| N26 | C02 | doub | 1.31Å | 1.33Å | Aromatic |
| N26 | N06 | sing | 1.40Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| N06 | C04 | sing | 1.35Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.36Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | N16 | sing | 1.35Å | 1.34Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| N16 | C17 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| CL2 | C24 | sing | 1.74Å | 1.73Å | |
| C18 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.35Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| N05 | H10 | sing | 0.97Å | 1.00Å | |
| N05 | H11 | sing | 0.97Å | 1.00Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N26 | 120.2° | 125.8° |
| C01 | C02 | C03 | 128.9° | 125.8° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | N26 | N06 | 105.6° | 108.4° |
| N26 | C02 | C03 | 111.0° | 108.4° |
| N26 | N06 | C07 | 118.5° | 126.1° |
| N26 | N06 | C04 | 111.2° | 107.9° |
| C02 | C03 | C04 | 106.0° | 107.8° |
| C02 | C03 | H9 | 127.0° | 126.1° |
| N06 | C07 | C08 | 112.9° | 109.5° |
| C07 | N06 | C04 | 130.3° | 126.0° |
| N06 | C07 | H12 | 108.6° | 109.5° |
| N06 | C07 | H13 | 108.6° | 109.5° |
| C07 | C08 | C09 | 121.3° | 119.9° |
| C07 | C08 | C13 | 120.4° | 119.8° |
| C08 | C07 | H12 | 108.6° | 109.4° |
| C08 | C07 | H13 | 108.6° | 109.5° |
| N06 | C04 | C03 | 106.3° | 107.5° |
| N06 | C04 | N05 | 123.5° | 126.3° |
| C09 | C08 | C13 | 118.4° | 120.3° |
| C08 | C09 | C10 | 120.9° | 120.2° |
| C08 | C09 | H14 | 119.5° | 119.9° |
| C08 | C13 | C12 | 121.1° | 120.1° |
| C08 | C13 | H2 | 119.4° | 120.0° |
| C03 | C04 | N05 | 130.1° | 126.2° |
| C04 | C03 | H9 | 127.0° | 126.1° |
| C09 | C10 | C11 | 120.4° | 119.9° |
| C09 | C10 | H1 | 119.8° | 120.1° |
| C10 | C09 | H14 | 119.5° | 119.9° |
| C04 | N05 | H10 | 109.5° | 120.0° |
| C04 | N05 | H11 | 109.5° | 120.0° |
| C13 | C12 | C11 | 120.7° | 119.9° |
| C12 | C13 | H2 | 119.5° | 119.9° |
| C13 | C12 | H15 | 119.6° | 120.0° |
| C10 | C11 | C12 | 118.4° | 119.7° |
| C10 | C11 | C14 | 122.4° | 120.1° |
| C11 | C10 | H1 | 119.8° | 120.1° |
| C12 | C11 | C14 | 118.8° | 120.2° |
| C11 | C12 | H15 | 119.7° | 120.1° |
| C11 | C14 | N16 | 116.8° | 120.0° |
| C11 | C14 | O15 | 120.6° | 120.0° |
| N16 | C14 | O15 | 122.5° | 120.0° |
| C14 | N16 | C17 | 122.2° | 120.0° |
| C14 | N16 | H16 | 118.9° | 120.0° |
| N16 | C17 | C18 | 109.2° | 109.5° |
| N16 | C17 | H3 | 109.5° | 109.5° |
| N16 | C17 | H4 | 109.5° | 109.5° |
| C17 | N16 | H16 | 118.9° | 120.0° |
| C17 | C18 | C24 | 121.0° | 120.0° |
| C17 | C18 | C19 | 121.6° | 120.0° |
| C18 | C17 | H3 | 109.5° | 109.5° |
| C18 | C17 | H4 | 109.5° | 109.4° |
| CL2 | C24 | C18 | 119.3° | 120.0° |
| CL2 | C24 | C23 | 118.1° | 120.0° |
| C24 | C18 | C19 | 117.2° | 120.0° |
| C18 | C24 | C23 | 122.5° | 120.0° |
| C18 | C19 | C20 | 121.6° | 120.1° |
| C18 | C19 | H17 | 119.2° | 120.0° |
| C24 | C23 | C21 | 117.1° | 119.9° |
| C24 | C23 | H18 | 121.4° | 120.0° |
| C19 | C20 | C21 | 118.2° | 120.0° |
| C19 | C20 | H5 | 120.9° | 120.0° |
| C20 | C19 | H17 | 119.2° | 119.9° |
| C23 | C21 | C20 | 123.3° | 120.0° |
| C23 | C21 | F22 | 118.2° | 120.0° |
| C21 | C23 | H18 | 121.4° | 120.0° |
| C20 | C21 | F22 | 118.5° | 120.0° |
| C21 | C20 | H5 | 120.9° | 120.1° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H10 | N05 | H11 | 109.4° | 120.0° |
| H12 | C07 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N26 | C03 | 178.7° | 179.8° |
| C01 | C02 | N26 | N06 | 178.6° | 179.8° |
| C01 | C02 | C03 | C04 | 179.0° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 1.0° | 0.0° |
| C02 | N26 | N06 | C07 | 179.1° | 179.9° |
| C02 | N26 | N06 | C04 | 0.6° | 0.4° |
| N26 | C02 | C03 | C04 | 0.5° | 0.2° |
| N26 | C02 | C01 | H6 | 0.0° | 90.3° |
| N26 | C02 | C01 | H7 | 120.0° | 29.7° |
| N26 | C02 | C01 | H8 | 120.0° | 149.7° |
| N26 | C02 | C03 | H9 | 179.5° | 179.8° |
| N06 | N26 | C02 | C03 | 0.0° | 0.4° |
| N26 | N06 | C07 | C04 | 178.3° | 179.7° |
| N26 | N06 | C07 | C08 | 113.2° | 89.7° |
| N26 | N06 | C04 | C03 | 0.8° | 0.3° |
| N26 | N06 | C04 | N05 | 178.7° | 179.7° |
| N26 | N06 | C07 | H12 | 126.3° | 30.3° |
| N26 | N06 | C07 | H13 | 7.3° | 150.3° |
| C02 | C03 | C04 | N06 | 0.8° | 0.0° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 178.8° | 180.0° |
| C03 | C02 | C01 | H6 | 178.4° | 90.0° |
| C03 | C02 | C01 | H7 | 61.6° | 150.0° |
| C03 | C02 | C01 | H8 | 58.4° | 30.1° |
| N06 | C07 | C08 | H12 | 120.5° | 120.0° |
| N06 | C07 | C08 | H13 | 120.5° | 120.0° |
| N06 | C07 | C08 | C09 | 39.1° | 89.9° |
| N06 | C07 | C08 | C13 | 139.9° | 90.6° |
| C07 | N06 | C04 | C03 | 179.2° | 180.0° |
| C07 | N06 | C04 | N05 | 0.4° | 0.0° |
| N06 | C07 | H12 | H13 | 118.4° | 120.0° |
| C08 | C07 | N06 | C04 | 68.6° | 90.0° |
| C07 | C08 | C09 | C13 | 179.0° | 179.5° |
| C07 | C08 | C09 | C10 | 178.0° | 180.0° |
| C07 | C08 | C13 | C12 | 177.5° | 179.7° |
| C07 | C08 | C13 | H2 | 2.5° | 0.3° |
| C08 | C07 | H12 | H13 | 118.5° | 120.0° |
| C07 | C08 | C09 | H14 | 2.0° | 0.1° |
| N06 | C04 | C03 | N05 | 179.6° | 180.0° |
| N06 | C04 | C03 | H9 | 179.2° | 179.9° |
| N06 | C04 | N05 | H10 | 180.0° | 180.0° |
| N06 | C04 | N05 | H11 | 60.0° | 0.0° |
| C04 | N06 | C07 | H12 | 51.9° | 150.0° |
| C04 | N06 | C07 | H13 | 170.9° | 30.0° |
| C08 | C09 | C10 | H14 | 180.0° | 179.9° |
| C09 | C08 | C13 | C12 | 1.5° | 0.8° |
| C08 | C09 | C10 | C11 | 2.2° | 0.1° |
| C08 | C09 | C10 | H1 | 177.8° | 179.8° |
| C09 | C08 | C13 | H2 | 178.6° | 179.8° |
| C09 | C08 | C07 | H12 | 159.5° | 30.1° |
| C09 | C08 | C07 | H13 | 81.5° | 150.0° |
| C13 | C08 | C09 | C10 | 0.9° | 0.5° |
| C08 | C13 | C12 | H2 | 180.0° | 179.5° |
| C08 | C13 | C12 | C11 | 3.3° | 0.5° |
| C13 | C08 | C07 | H12 | 19.4° | 149.4° |
| C13 | C08 | C07 | H13 | 99.6° | 29.5° |
| C13 | C08 | C09 | H14 | 179.0° | 179.4° |
| C08 | C13 | C12 | H15 | 176.7° | 179.9° |
| C03 | C04 | N05 | H10 | 0.5° | 0.0° |
| C03 | C04 | N05 | H11 | 119.5° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 4.0° | 0.3° |
| C09 | C10 | C11 | C14 | 177.1° | 179.7° |
| N05 | C04 | C03 | H9 | 1.2° | 0.1° |
| C04 | N05 | H10 | H11 | 120.0° | 180.0° |
| C13 | C12 | C11 | C10 | 4.5° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 179.4° |
| C13 | C12 | C11 | C14 | 177.8° | 180.0° |
| C10 | C11 | C12 | C14 | 173.4° | 180.0° |
| C10 | C11 | C14 | N16 | 15.1° | 180.0° |
| C10 | C11 | C14 | O15 | 162.3° | 0.0° |
| C11 | C10 | C09 | H14 | 177.7° | 180.0° |
| C10 | C11 | C12 | H15 | 175.5° | 179.4° |
| C12 | C11 | C14 | N16 | 171.8° | 0.0° |
| C12 | C11 | C14 | O15 | 10.7° | 180.0° |
| C12 | C11 | C10 | H1 | 176.0° | 180.0° |
| C11 | C12 | C13 | H2 | 176.7° | 180.0° |
| C11 | C14 | N16 | O15 | 177.4° | 180.0° |
| C11 | C14 | N16 | C17 | 176.1° | 180.0° |
| C14 | C11 | C10 | H1 | 2.9° | 0.0° |
| C14 | C11 | C12 | H15 | 2.2° | 0.6° |
| C11 | C14 | N16 | H16 | 4.0° | 0.0° |
| C14 | N16 | C17 | H16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 72.9° | 180.0° |
| C14 | N16 | C17 | H3 | 47.1° | 60.0° |
| C14 | N16 | C17 | H4 | 167.2° | 60.0° |
| O15 | C14 | N16 | C17 | 1.4° | 0.0° |
| O15 | C14 | N16 | H16 | 178.6° | 179.9° |
| N16 | C17 | C18 | H3 | 119.9° | 120.0° |
| N16 | C17 | C18 | H4 | 120.0° | 120.0° |
| N16 | C17 | C18 | C24 | 63.4° | 80.0° |
| N16 | C17 | C18 | C19 | 111.0° | 100.8° |
| N16 | C17 | H3 | H4 | 120.1° | 120.0° |
| C17 | C18 | C24 | CL2 | 5.2° | 0.5° |
| C17 | C18 | C24 | C19 | 174.7° | 179.2° |
| C17 | C18 | C24 | C23 | 178.0° | 179.9° |
| C17 | C18 | C19 | C20 | 176.7° | 179.7° |
| C18 | C17 | H3 | H4 | 120.1° | 120.0° |
| C18 | C17 | N16 | H16 | 107.2° | 0.0° |
| C17 | C18 | C19 | H17 | 3.3° | 0.3° |
| CL2 | C24 | C18 | C23 | 176.8° | 179.5° |
| CL2 | C24 | C18 | C19 | 179.8° | 179.7° |
| CL2 | C24 | C23 | C21 | 179.7° | 180.0° |
| CL2 | C24 | C23 | H18 | 0.3° | 0.5° |
| C24 | C18 | C19 | C20 | 2.1° | 0.6° |
| C18 | C24 | C23 | C21 | 2.8° | 0.5° |
| C24 | C18 | C17 | H3 | 176.6° | 40.0° |
| C24 | C18 | C17 | H4 | 56.5° | 160.0° |
| C24 | C18 | C19 | H17 | 178.0° | 179.5° |
| C18 | C24 | C23 | H18 | 177.2° | 180.0° |
| C19 | C18 | C24 | C23 | 3.3° | 0.8° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C18 | C17 | H3 | 9.0° | 139.1° |
| C19 | C18 | C17 | H4 | 129.0° | 19.1° |
| C18 | C19 | C20 | H5 | 179.6° | 179.7° |
| C24 | C23 | C21 | H18 | 180.0° | 179.5° |
| C24 | C23 | C21 | C20 | 1.0° | 0.0° |
| C24 | C23 | C21 | F22 | 177.9° | 179.9° |
| C19 | C20 | C21 | C23 | 0.2° | 0.3° |
| C19 | C20 | C21 | H5 | 180.0° | 179.8° |
| C19 | C20 | C21 | F22 | 179.1° | 179.7° |
| C23 | C21 | C20 | F22 | 178.9° | 180.0° |
| C23 | C21 | C20 | H5 | 179.9° | 180.0° |
| C21 | C20 | C19 | H17 | 179.6° | 180.0° |
| C20 | C21 | C23 | H18 | 179.0° | 179.5° |
| F22 | C21 | C20 | H5 | 0.9° | 0.0° |
| F22 | C21 | C23 | H18 | 2.1° | 0.6° |
| H1 | C10 | C09 | H14 | 2.3° | 0.3° |
| H2 | C13 | C12 | H15 | 3.3° | 0.6° |
| H3 | C17 | N16 | H16 | 132.9° | 120.0° |
| H4 | C17 | N16 | H16 | 12.8° | 119.9° |
| H5 | C20 | C19 | H17 | 0.4° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
