CXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.35Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C03 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | N05 | sing | 1.47Å | 1.47Å | |
| N05 | C06 | sing | 1.35Å | 1.39Å | |
| C06 | O07 | doub | 1.22Å | 1.23Å | |
| C06 | C08 | sing | 1.47Å | 1.47Å | |
| C08 | N09 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | CL2 | sing | 1.74Å | 1.73Å | |
| C16 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.37Å | |
| O19 | C20 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | CL3 | sing | 1.74Å | 1.75Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.43Å | 1.43Å | |
| C26 | N27 | trip | 1.14Å | 1.16Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N05 | H05 | sing | 0.97Å | 1.00Å | |
| N09 | H09 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.8° | 120.1° |
| F01 | C02 | C18 | 116.4° | 120.0° |
| C03 | C02 | C18 | 122.8° | 119.9° |
| C02 | C03 | C04 | 119.5° | 120.0° |
| C02 | C03 | C14 | 116.7° | 120.1° |
| C02 | C18 | C16 | 119.1° | 119.9° |
| C02 | C18 | O19 | 122.2° | 120.1° |
| C04 | C03 | C14 | 123.6° | 120.0° |
| C03 | C04 | N05 | 101.7° | 109.5° |
| C03 | C04 | H041 | 111.4° | 109.5° |
| C03 | C04 | H042 | 111.4° | 109.5° |
| C03 | C14 | C15 | 121.8° | 120.1° |
| C03 | C14 | H14 | 119.1° | 120.0° |
| C04 | N05 | C06 | 121.2° | 120.0° |
| N05 | C04 | H041 | 111.4° | 109.5° |
| N05 | C04 | H042 | 111.4° | 109.5° |
| C04 | N05 | H05 | 119.4° | 120.0° |
| N05 | C06 | O07 | 123.3° | 120.0° |
| N05 | C06 | C08 | 115.5° | 120.0° |
| C06 | N05 | H05 | 119.4° | 120.0° |
| O07 | C06 | C08 | 121.2° | 120.0° |
| C06 | C08 | N09 | 123.3° | 126.9° |
| C06 | C08 | C12 | 132.4° | 126.8° |
| N09 | C08 | C12 | 104.1° | 106.3° |
| C08 | N09 | C10 | 107.7° | 107.0° |
| C08 | N09 | H09 | 126.1° | 126.5° |
| C08 | C12 | N11 | 110.5° | 107.7° |
| C08 | C12 | CL1 | 127.8° | 126.1° |
| N09 | C10 | N11 | 111.3° | 109.2° |
| C10 | N09 | H09 | 126.1° | 126.5° |
| N09 | C10 | H10 | 124.3° | 125.4° |
| C10 | N11 | C12 | 106.2° | 109.7° |
| N11 | C10 | H10 | 124.4° | 125.4° |
| N11 | C12 | CL1 | 121.6° | 126.1° |
| C14 | C15 | C16 | 118.8° | 120.1° |
| C15 | C14 | H14 | 119.1° | 119.9° |
| C14 | C15 | H15 | 120.6° | 119.9° |
| C15 | C16 | CL2 | 123.6° | 120.0° |
| C15 | C16 | C18 | 120.8° | 120.0° |
| C16 | C15 | H15 | 120.6° | 120.0° |
| CL2 | C16 | C18 | 115.6° | 120.0° |
| C16 | C18 | O19 | 118.7° | 120.1° |
| C18 | O19 | C20 | 123.9° | 118.0° |
| O19 | C20 | C21 | 118.1° | 120.0° |
| O19 | C20 | C28 | 120.5° | 120.0° |
| C21 | C20 | C28 | 121.4° | 120.1° |
| C20 | C21 | C22 | 118.5° | 120.2° |
| C20 | C21 | H21 | 120.7° | 119.9° |
| C20 | C28 | C25 | 118.5° | 119.8° |
| C20 | C28 | H28 | 120.8° | 120.1° |
| C21 | C22 | CL3 | 120.2° | 119.9° |
| C21 | C22 | C24 | 121.7° | 120.2° |
| C22 | C21 | H21 | 120.8° | 119.9° |
| CL3 | C22 | C24 | 118.1° | 119.9° |
| C22 | C24 | C25 | 118.2° | 120.0° |
| C22 | C24 | H24 | 120.9° | 120.0° |
| C24 | C25 | C28 | 121.7° | 119.8° |
| C24 | C25 | C26 | 119.6° | 120.1° |
| C25 | C24 | H24 | 120.9° | 120.0° |
| C28 | C25 | C26 | 118.7° | 120.1° |
| C25 | C28 | H28 | 120.8° | 120.1° |
| C25 | C26 | N27 | 178.4° | 179.9° |
| H041 | C04 | H042 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C18 | 178.7° | 179.8° |
| F01 | C02 | C03 | C04 | 3.6° | 0.0° |
| F01 | C02 | C03 | C14 | 179.0° | 180.0° |
| F01 | C02 | C18 | C16 | 179.9° | 179.7° |
| F01 | C02 | C18 | O19 | 0.4° | 0.0° |
| C02 | C03 | C04 | C14 | 175.1° | 179.9° |
| C02 | C03 | C04 | N05 | 68.0° | 79.9° |
| C02 | C03 | C14 | C15 | 2.4° | 0.1° |
| C03 | C02 | C18 | C16 | 1.3° | 0.5° |
| C03 | C02 | C18 | O19 | 178.3° | 179.8° |
| C02 | C03 | C04 | H041 | 50.8° | 160.0° |
| C02 | C03 | C04 | H042 | 173.3° | 40.0° |
| C02 | C03 | C14 | H14 | 177.6° | 179.9° |
| C18 | C02 | C03 | C04 | 177.7° | 179.7° |
| C18 | C02 | C03 | C14 | 2.3° | 0.2° |
| C02 | C18 | C16 | C15 | 0.4° | 0.5° |
| C02 | C18 | C16 | CL2 | 179.8° | 179.7° |
| C02 | C18 | C16 | O19 | 179.7° | 179.7° |
| C02 | C18 | O19 | C20 | 58.6° | 90.0° |
| C03 | C04 | N05 | H041 | 118.7° | 120.0° |
| C03 | C04 | N05 | H042 | 118.7° | 120.0° |
| C03 | C04 | N05 | C06 | 74.9° | 180.0° |
| C04 | C03 | C14 | C15 | 177.6° | 180.0° |
| C03 | C04 | H041 | H042 | 123.6° | 120.0° |
| C04 | C03 | C14 | H14 | 2.4° | 0.0° |
| C03 | C04 | N05 | H05 | 105.1° | 0.0° |
| C14 | C03 | C04 | N05 | 107.1° | 100.0° |
| C03 | C14 | C15 | H14 | 180.0° | 180.0° |
| C03 | C14 | C15 | C16 | 1.6° | 0.0° |
| C14 | C03 | C04 | H041 | 134.2° | 20.1° |
| C14 | C03 | C04 | H042 | 11.7° | 140.0° |
| C03 | C14 | C15 | H15 | 178.4° | 180.0° |
| C04 | N05 | C06 | H05 | 180.0° | 180.0° |
| C04 | N05 | C06 | O07 | 3.4° | 0.1° |
| C04 | N05 | C06 | C08 | 175.3° | 180.0° |
| N05 | C04 | H041 | H042 | 123.6° | 120.0° |
| N05 | C06 | O07 | C08 | 178.6° | 179.9° |
| N05 | C06 | C08 | N09 | 177.5° | 0.1° |
| N05 | C06 | C08 | C12 | 7.7° | 179.7° |
| C06 | N05 | C04 | H041 | 166.4° | 59.9° |
| C06 | N05 | C04 | H042 | 43.9° | 60.0° |
| O07 | C06 | C08 | N09 | 3.7° | 180.0° |
| O07 | C06 | C08 | C12 | 171.1° | 0.4° |
| O07 | C06 | N05 | H05 | 176.6° | 179.9° |
| C06 | C08 | N09 | C12 | 176.1° | 179.7° |
| C06 | C08 | N09 | C10 | 177.8° | 180.0° |
| C06 | C08 | C12 | N11 | 177.4° | 179.9° |
| C06 | C08 | C12 | CL1 | 4.6° | 0.0° |
| C08 | C06 | N05 | H05 | 4.7° | 0.0° |
| C06 | C08 | N09 | H09 | 2.2° | 0.2° |
| C08 | N09 | C10 | H09 | 180.0° | 179.9° |
| C08 | N09 | C10 | N11 | 1.0° | 0.1° |
| N09 | C08 | C12 | N11 | 1.9° | 0.4° |
| N09 | C08 | C12 | CL1 | 179.9° | 179.7° |
| C08 | N09 | C10 | H10 | 179.0° | 180.0° |
| C12 | C08 | N09 | C10 | 1.7° | 0.3° |
| C08 | C12 | N11 | C10 | 1.4° | 0.4° |
| C08 | C12 | N11 | CL1 | 178.1° | 179.9° |
| C12 | C08 | N09 | H09 | 178.3° | 179.8° |
| N09 | C10 | N11 | H10 | 180.0° | 179.9° |
| N09 | C10 | N11 | C12 | 0.2° | 0.2° |
| C10 | N11 | C12 | CL1 | 179.5° | 179.8° |
| N11 | C10 | N09 | H09 | 179.0° | 179.9° |
| C12 | N11 | C10 | H10 | 179.8° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | CL2 | 179.9° | 180.0° |
| C14 | C15 | C16 | C18 | 0.5° | 0.3° |
| C15 | C16 | CL2 | C18 | 179.4° | 179.7° |
| C15 | C16 | C18 | O19 | 179.2° | 179.8° |
| C16 | C15 | C14 | H14 | 178.4° | 179.9° |
| CL2 | C16 | C18 | O19 | 0.2° | 0.0° |
| CL2 | C16 | C15 | H15 | 0.1° | 0.0° |
| C16 | C18 | O19 | C20 | 121.0° | 89.7° |
| C18 | C16 | C15 | H15 | 179.5° | 179.7° |
| C18 | O19 | C20 | C21 | 44.4° | 0.0° |
| C18 | O19 | C20 | C28 | 136.5° | 179.8° |
| O19 | C20 | C21 | C28 | 179.1° | 179.8° |
| O19 | C20 | C21 | C22 | 179.4° | 180.0° |
| O19 | C20 | C28 | C25 | 179.3° | 179.8° |
| O19 | C20 | C21 | H21 | 0.6° | 0.0° |
| O19 | C20 | C28 | H28 | 0.7° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | CL3 | 179.3° | 180.0° |
| C20 | C21 | C22 | C24 | 0.2° | 0.0° |
| C21 | C20 | C28 | C25 | 0.3° | 0.5° |
| C21 | C20 | C28 | H28 | 179.8° | 179.7° |
| C28 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C28 | C25 | C24 | 0.1° | 0.4° |
| C20 | C28 | C25 | H28 | 180.0° | 179.8° |
| C20 | C28 | C25 | C26 | 179.9° | 179.8° |
| C28 | C20 | C21 | H21 | 179.6° | 179.7° |
| C21 | C22 | CL3 | C24 | 179.6° | 180.0° |
| C21 | C22 | C24 | C25 | 0.1° | 0.0° |
| C21 | C22 | C24 | H24 | 179.9° | 180.0° |
| CL3 | C22 | C24 | C25 | 179.5° | 180.0° |
| CL3 | C22 | C21 | H21 | 0.7° | 0.0° |
| CL3 | C22 | C24 | H24 | 0.5° | 0.0° |
| C22 | C24 | C25 | H24 | 180.0° | 180.0° |
| C22 | C24 | C25 | C28 | 0.0° | 0.2° |
| C22 | C24 | C25 | C26 | 180.0° | 180.0° |
| C24 | C22 | C21 | H21 | 179.7° | 180.0° |
| C24 | C25 | C28 | C26 | 180.0° | 179.8° |
| C24 | C25 | C26 | N27 | 172.1° | 158.1° |
| C24 | C25 | C28 | H28 | 179.9° | 179.8° |
| C28 | C25 | C26 | N27 | 7.9° | 21.7° |
| C28 | C25 | C24 | H24 | 179.9° | 179.8° |
| C26 | C25 | C28 | H28 | 0.1° | 0.1° |
| C26 | C25 | C24 | H24 | 0.0° | 0.1° |
| H041 | C04 | N05 | H05 | 13.6° | 120.0° |
| H042 | C04 | N05 | H05 | 136.2° | 120.0° |
| H14 | C14 | C15 | H15 | 1.6° | 0.0° |
| H09 | N09 | C10 | H10 | 1.0° | 0.2° |
