MJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F20 | C19 | sing | 1.35Å | 1.33Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.58Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N13 | sing | 1.35Å | 1.40Å | |
| N13 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C09 | N10 | sing | 1.47Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.49Å | |
| C11 | N10 | sing | 1.47Å | 1.50Å | |
| N10 | C23 | sing | 1.47Å | 1.49Å | |
| C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.56Å | |
| CL | C28 | sing | 1.74Å | 1.87Å | |
| C26 | C25 | sing | 1.39Å | 1.45Å | Aromatic |
| C28 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C25 | N06 | sing | 1.39Å | 1.46Å | |
| C25 | C02 | doub | 1.40Å | 1.43Å | Aromatic |
| C07 | C24 | sing | 1.53Å | 1.53Å | |
| C07 | N06 | sing | 1.47Å | 1.52Å | |
| C01 | C02 | sing | 1.39Å | 1.45Å | Aromatic |
| N06 | C04 | sing | 1.35Å | 1.41Å | |
| C02 | N03 | sing | 1.39Å | 1.45Å | |
| C04 | N03 | sing | 1.35Å | 1.44Å | |
| C04 | O05 | doub | 1.22Å | 1.24Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| N03 | H21 | sing | 0.97Å | 1.00Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F20 | C19 | C18 | 120.0° | 119.8° |
| F20 | C19 | C21 | 120.3° | 119.9° |
| C18 | C19 | C21 | 119.7° | 120.3° |
| C19 | C18 | C17 | 119.2° | 120.1° |
| C19 | C18 | H12 | 120.4° | 119.9° |
| C19 | C21 | C22 | 119.5° | 120.1° |
| C19 | C21 | H13 | 120.2° | 119.9° |
| C18 | C17 | C16 | 122.9° | 119.9° |
| C18 | C17 | H11 | 118.5° | 120.0° |
| C17 | C18 | H12 | 120.4° | 120.0° |
| C21 | C22 | C16 | 122.5° | 119.8° |
| C22 | C21 | H13 | 120.2° | 120.0° |
| C21 | C22 | H14 | 118.7° | 120.1° |
| C17 | C16 | C22 | 116.1° | 119.8° |
| C17 | C16 | C14 | 122.4° | 120.1° |
| C16 | C17 | H11 | 118.6° | 120.1° |
| C22 | C16 | C14 | 121.6° | 120.1° |
| C16 | C22 | H14 | 118.7° | 120.1° |
| C16 | C14 | O15 | 118.1° | 120.0° |
| C16 | C14 | N13 | 123.9° | 120.0° |
| O15 | C14 | N13 | 118.1° | 120.0° |
| C14 | N13 | C12 | 124.0° | 120.0° |
| C14 | N13 | H23 | 118.0° | 120.0° |
| N13 | C12 | C11 | 111.2° | 109.5° |
| N13 | C12 | H9 | 109.0° | 109.4° |
| N13 | C12 | H10 | 109.0° | 109.5° |
| C12 | N13 | H23 | 118.0° | 120.0° |
| C12 | C11 | N10 | 107.8° | 109.5° |
| C12 | C11 | H7 | 109.9° | 109.5° |
| C12 | C11 | H8 | 109.9° | 109.5° |
| C11 | C12 | H9 | 109.0° | 109.5° |
| C11 | C12 | H10 | 109.0° | 109.5° |
| N10 | C09 | C08 | 116.4° | 109.5° |
| C09 | N10 | C11 | 105.1° | 111.0° |
| C09 | N10 | C23 | 115.5° | 111.2° |
| N10 | C09 | H5 | 107.7° | 109.5° |
| N10 | C09 | H6 | 107.7° | 109.5° |
| C09 | C08 | C07 | 113.7° | 109.3° |
| C09 | C08 | H3 | 108.4° | 109.5° |
| C09 | C08 | H4 | 108.4° | 109.5° |
| C08 | C09 | H5 | 107.7° | 109.4° |
| C08 | C09 | H6 | 107.7° | 109.5° |
| C11 | N10 | C23 | 106.3° | 111.0° |
| N10 | C11 | H7 | 109.9° | 109.5° |
| N10 | C11 | H8 | 109.9° | 109.4° |
| N10 | C23 | C24 | 114.8° | 109.5° |
| N10 | C23 | H15 | 108.1° | 109.5° |
| N10 | C23 | H16 | 108.1° | 109.4° |
| C26 | C27 | C28 | 117.2° | 120.3° |
| C27 | C26 | C25 | 122.1° | 119.8° |
| C27 | C26 | H19 | 118.9° | 120.0° |
| C26 | C27 | H20 | 121.4° | 119.9° |
| C27 | C28 | CL | 117.8° | 119.9° |
| C27 | C28 | C01 | 123.4° | 120.3° |
| C28 | C27 | H20 | 121.4° | 119.9° |
| C08 | C07 | C24 | 111.8° | 109.2° |
| C08 | C07 | N06 | 118.3° | 109.5° |
| C08 | C07 | H2 | 108.0° | 109.5° |
| C07 | C08 | H3 | 108.4° | 109.5° |
| C07 | C08 | H4 | 108.4° | 109.5° |
| CL | C28 | C01 | 118.8° | 119.8° |
| C26 | C25 | N06 | 134.6° | 133.3° |
| C26 | C25 | C02 | 118.8° | 119.9° |
| C25 | C26 | H19 | 119.0° | 120.1° |
| C28 | C01 | C02 | 119.3° | 119.8° |
| C28 | C01 | H1 | 120.4° | 120.2° |
| C23 | C24 | C07 | 111.7° | 109.3° |
| C24 | C23 | H15 | 108.1° | 109.5° |
| C24 | C23 | H16 | 108.1° | 109.4° |
| C23 | C24 | H17 | 108.9° | 109.5° |
| C23 | C24 | H18 | 108.9° | 109.5° |
| N06 | C25 | C02 | 106.6° | 106.8° |
| C25 | N06 | C07 | 124.5° | 125.8° |
| C25 | N06 | C04 | 110.6° | 108.4° |
| C25 | C02 | C01 | 119.1° | 119.9° |
| C25 | C02 | N03 | 107.0° | 106.8° |
| C24 | C07 | N06 | 101.4° | 109.5° |
| C24 | C07 | H2 | 108.4° | 109.5° |
| C07 | C24 | H17 | 108.9° | 109.5° |
| C07 | C24 | H18 | 108.9° | 109.6° |
| C07 | N06 | C04 | 125.0° | 125.8° |
| N06 | C07 | H2 | 108.6° | 109.5° |
| C01 | C02 | N03 | 133.8° | 133.3° |
| C02 | C01 | H1 | 120.3° | 120.0° |
| N06 | C04 | N03 | 105.9° | 109.7° |
| N06 | C04 | O05 | 128.3° | 125.2° |
| C02 | N03 | C04 | 110.0° | 108.4° |
| C02 | N03 | H21 | 125.0° | 125.8° |
| N03 | C04 | O05 | 125.8° | 125.1° |
| C04 | N03 | H21 | 125.0° | 125.8° |
| H3 | C08 | H4 | 109.5° | 109.5° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F20 | C19 | C18 | C21 | 180.0° | 179.9° |
| F20 | C19 | C18 | C17 | 179.8° | 179.9° |
| F20 | C19 | C21 | C22 | 180.0° | 179.8° |
| F20 | C19 | C18 | H12 | 0.2° | 0.1° |
| F20 | C19 | C21 | H13 | 0.0° | 0.1° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H11 | 179.6° | 180.0° |
| C18 | C19 | C21 | H13 | 180.0° | 180.0° |
| C21 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C21 | C22 | H13 | 180.0° | 179.7° |
| C19 | C21 | C22 | C16 | 0.1° | 0.5° |
| C21 | C19 | C18 | H12 | 179.7° | 180.0° |
| C19 | C21 | C22 | H14 | 179.9° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C22 | 0.3° | 0.2° |
| C18 | C17 | C16 | C14 | 179.2° | 180.0° |
| C21 | C22 | C16 | C17 | 0.0° | 0.5° |
| C21 | C22 | C16 | H14 | 180.0° | 179.5° |
| C21 | C22 | C16 | C14 | 179.5° | 179.7° |
| C17 | C16 | C22 | C14 | 179.5° | 179.8° |
| C17 | C16 | C14 | O15 | 3.7° | 0.0° |
| C17 | C16 | C14 | N13 | 175.5° | 179.9° |
| C16 | C17 | C18 | H12 | 179.6° | 180.0° |
| C17 | C16 | C22 | H14 | 180.0° | 180.0° |
| C22 | C16 | C14 | O15 | 176.9° | 179.8° |
| C22 | C16 | C14 | N13 | 3.9° | 0.3° |
| C22 | C16 | C17 | H11 | 179.7° | 179.8° |
| C16 | C22 | C21 | H13 | 179.9° | 179.8° |
| C16 | C14 | O15 | N13 | 179.3° | 179.9° |
| C16 | C14 | N13 | C12 | 179.6° | 180.0° |
| C14 | C16 | C17 | H11 | 0.8° | 0.0° |
| C14 | C16 | C22 | H14 | 0.6° | 0.2° |
| C16 | C14 | N13 | H23 | 0.4° | 0.0° |
| O15 | C14 | N13 | C12 | 0.4° | 0.1° |
| O15 | C14 | N13 | H23 | 179.6° | 179.9° |
| C14 | N13 | C12 | H23 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 135.8° | 180.0° |
| C14 | N13 | C12 | H9 | 15.5° | 60.0° |
| C14 | N13 | C12 | H10 | 103.9° | 59.9° |
| N13 | C12 | C11 | H9 | 120.3° | 120.0° |
| N13 | C12 | C11 | H10 | 120.3° | 120.0° |
| N13 | C12 | C11 | N10 | 63.5° | 180.0° |
| N13 | C12 | C11 | H7 | 176.8° | 60.0° |
| N13 | C12 | C11 | H8 | 56.3° | 60.0° |
| N13 | C12 | H9 | H10 | 119.2° | 120.0° |
| C12 | C11 | N10 | C09 | 49.2° | 170.0° |
| C12 | C11 | N10 | H7 | 119.7° | 120.0° |
| C12 | C11 | N10 | H8 | 119.7° | 120.0° |
| C12 | C11 | N10 | C23 | 172.1° | 65.8° |
| C12 | C11 | H7 | H8 | 120.7° | 120.0° |
| C11 | C12 | H9 | H10 | 119.2° | 120.0° |
| C11 | C12 | N13 | H23 | 44.2° | 0.0° |
| N10 | C09 | C08 | H5 | 121.0° | 120.0° |
| N10 | C09 | C08 | H6 | 121.0° | 120.0° |
| C09 | N10 | C11 | C23 | 122.9° | 124.2° |
| N10 | C09 | C08 | C07 | 43.5° | 59.1° |
| C09 | N10 | C23 | C24 | 44.3° | 61.7° |
| N10 | C09 | C08 | H3 | 77.2° | 179.1° |
| N10 | C09 | C08 | H4 | 164.1° | 60.8° |
| N10 | C09 | H5 | H6 | 116.9° | 120.0° |
| C09 | N10 | C11 | H7 | 70.5° | 50.0° |
| C09 | N10 | C11 | H8 | 168.9° | 70.0° |
| C09 | N10 | C23 | H15 | 76.5° | 178.2° |
| C09 | N10 | C23 | H16 | 165.0° | 58.3° |
| C08 | C09 | N10 | C11 | 158.0° | 174.2° |
| C08 | C09 | N10 | C23 | 41.3° | 61.7° |
| C09 | C08 | C07 | H3 | 120.6° | 120.0° |
| C09 | C08 | C07 | H4 | 120.6° | 120.0° |
| C09 | C08 | C07 | C24 | 48.7° | 57.6° |
| C09 | C08 | C07 | N06 | 165.8° | 177.6° |
| C09 | C08 | C07 | H2 | 70.5° | 62.3° |
| C09 | C08 | H3 | H4 | 118.0° | 120.1° |
| C08 | C09 | H5 | H6 | 116.8° | 120.0° |
| C11 | N10 | C23 | C24 | 160.3° | 174.2° |
| C11 | N10 | C09 | H5 | 81.0° | 65.8° |
| C11 | N10 | C09 | H6 | 37.0° | 54.1° |
| N10 | C11 | H7 | H8 | 120.8° | 120.0° |
| N10 | C11 | C12 | H9 | 56.8° | 60.0° |
| N10 | C11 | C12 | H10 | 176.2° | 60.0° |
| C11 | N10 | C23 | H15 | 39.5° | 54.1° |
| C11 | N10 | C23 | H16 | 78.9° | 65.9° |
| N10 | C23 | C24 | H15 | 120.8° | 120.1° |
| N10 | C23 | C24 | H16 | 120.8° | 119.9° |
| N10 | C23 | C24 | C07 | 49.9° | 59.1° |
| C23 | N10 | C09 | H5 | 162.3° | 58.3° |
| C23 | N10 | C09 | H6 | 79.7° | 178.3° |
| C23 | N10 | C11 | H7 | 52.4° | 174.2° |
| C23 | N10 | C11 | H8 | 68.2° | 54.3° |
| N10 | C23 | H15 | H16 | 117.6° | 119.9° |
| N10 | C23 | C24 | H17 | 170.3° | 60.8° |
| N10 | C23 | C24 | H18 | 70.4° | 179.1° |
| C26 | C27 | C28 | H20 | 180.0° | 179.7° |
| C26 | C27 | C28 | CL | 179.8° | 180.0° |
| C27 | C26 | C25 | H19 | 180.0° | 180.0° |
| C26 | C27 | C28 | C01 | 0.1° | 0.6° |
| C27 | C26 | C25 | N06 | 179.6° | 180.0° |
| C27 | C26 | C25 | C02 | 0.1° | 0.0° |
| C27 | C28 | CL | C01 | 179.9° | 179.4° |
| C28 | C27 | C26 | C25 | 0.1° | 0.3° |
| C27 | C28 | C01 | C02 | 0.1° | 0.6° |
| C27 | C28 | C01 | H1 | 179.9° | 179.7° |
| C28 | C27 | C26 | H19 | 179.9° | 179.7° |
| C08 | C07 | C24 | C23 | 51.3° | 57.6° |
| C08 | C07 | N06 | C25 | 53.7° | 120.3° |
| C08 | C07 | C24 | N06 | 126.9° | 119.9° |
| C08 | C07 | C24 | H2 | 119.0° | 120.0° |
| C08 | C07 | N06 | H2 | 123.4° | 120.1° |
| C08 | C07 | N06 | C04 | 124.9° | 59.8° |
| C07 | C08 | H3 | H4 | 118.1° | 120.1° |
| C07 | C08 | C09 | H5 | 164.4° | 60.9° |
| C07 | C08 | C09 | H6 | 77.5° | 179.2° |
| C08 | C07 | C24 | H17 | 171.7° | 62.3° |
| C08 | C07 | C24 | H18 | 69.0° | 177.6° |
| CL | C28 | C01 | C02 | 179.8° | 180.0° |
| CL | C28 | C01 | H1 | 0.2° | 0.3° |
| CL | C28 | C27 | H20 | 0.2° | 0.3° |
| C26 | C25 | N06 | C02 | 179.7° | 180.0° |
| C26 | C25 | N06 | C07 | 1.1° | 0.1° |
| C26 | C25 | C02 | C01 | 0.1° | 0.0° |
| C26 | C25 | N06 | C04 | 179.9° | 180.0° |
| C26 | C25 | C02 | N03 | 180.0° | 180.0° |
| C25 | C26 | C27 | H20 | 179.9° | 180.0° |
| C28 | C01 | C02 | C25 | 0.1° | 0.3° |
| C28 | C01 | C02 | H1 | 180.0° | 179.7° |
| C28 | C01 | C02 | N03 | 179.9° | 179.7° |
| C01 | C28 | C27 | H20 | 179.9° | 179.7° |
| C23 | C24 | C07 | H17 | 120.3° | 119.9° |
| C23 | C24 | C07 | H18 | 120.4° | 119.9° |
| C23 | C24 | C07 | N06 | 178.2° | 177.5° |
| C23 | C24 | C07 | H2 | 67.6° | 62.3° |
| C24 | C23 | H15 | H16 | 117.6° | 120.0° |
| C23 | C24 | H17 | H18 | 119.0° | 120.1° |
| C25 | N06 | C07 | C24 | 68.8° | 120.0° |
| C25 | N06 | C07 | C04 | 178.6° | 179.9° |
| N06 | C25 | C02 | C01 | 179.6° | 180.0° |
| N06 | C25 | C02 | N03 | 0.2° | 0.0° |
| C25 | N06 | C04 | N03 | 0.4° | 0.1° |
| C25 | N06 | C04 | O05 | 179.8° | 180.0° |
| C25 | N06 | C07 | H2 | 177.2° | 0.2° |
| N06 | C25 | C26 | H19 | 0.4° | 0.0° |
| C02 | C25 | N06 | C07 | 179.3° | 180.0° |
| C25 | C02 | C01 | N03 | 179.8° | 180.0° |
| C02 | C25 | N06 | C04 | 0.4° | 0.1° |
| C25 | C02 | N03 | C04 | 0.0° | 0.0° |
| C25 | C02 | C01 | H1 | 179.9° | 180.0° |
| C02 | C25 | C26 | H19 | 179.9° | 180.0° |
| C25 | C02 | N03 | H21 | 180.0° | 180.0° |
| C24 | C07 | N06 | H2 | 114.0° | 120.2° |
| C24 | C07 | N06 | C04 | 112.6° | 60.0° |
| C24 | C07 | C08 | H3 | 71.9° | 177.6° |
| C24 | C07 | C08 | H4 | 169.3° | 62.3° |
| C07 | C24 | C23 | H15 | 70.9° | 179.2° |
| C07 | C24 | C23 | H16 | 170.7° | 60.8° |
| C07 | C24 | H17 | H18 | 119.0° | 120.2° |
| C07 | N06 | C04 | N03 | 179.3° | 180.0° |
| C07 | N06 | C04 | O05 | 1.0° | 0.1° |
| N06 | C07 | C08 | H3 | 45.2° | 62.5° |
| N06 | C07 | C08 | H4 | 73.6° | 57.6° |
| N06 | C07 | C24 | H17 | 61.4° | 57.6° |
| N06 | C07 | C24 | H18 | 57.9° | 62.5° |
| C01 | C02 | N03 | C04 | 179.9° | 180.0° |
| C01 | C02 | N03 | H21 | 0.1° | 0.0° |
| N06 | C04 | N03 | C02 | 0.3° | 0.0° |
| N06 | C04 | N03 | O05 | 179.8° | 179.9° |
| C04 | N06 | C07 | H2 | 1.5° | 179.9° |
| N06 | C04 | N03 | H21 | 179.7° | 180.0° |
| C02 | N03 | C04 | H21 | 180.0° | 180.0° |
| C02 | N03 | C04 | O05 | 179.9° | 180.0° |
| N03 | C02 | C01 | H1 | 0.1° | 0.0° |
| O05 | C04 | N03 | H21 | 0.1° | 0.0° |
| H2 | C07 | C08 | H3 | 168.9° | 57.7° |
| H2 | C07 | C08 | H4 | 50.1° | 177.7° |
| H2 | C07 | C24 | H17 | 52.7° | 177.8° |
| H2 | C07 | C24 | H18 | 172.0° | 57.6° |
| H3 | C08 | C09 | H5 | 43.8° | 59.1° |
| H3 | C08 | C09 | H6 | 161.8° | 60.8° |
| H4 | C08 | C09 | H5 | 74.9° | 179.2° |
| H4 | C08 | C09 | H6 | 43.1° | 59.2° |
| H7 | C11 | C12 | H9 | 63.0° | 60.0° |
| H7 | C11 | C12 | H10 | 56.5° | NaN° |
| H8 | C11 | C12 | H9 | 176.5° | 180.0° |
| H8 | C11 | C12 | H10 | 64.0° | 60.0° |
| H9 | C12 | N13 | H23 | 164.5° | 120.0° |
| H10 | C12 | N13 | H23 | 76.1° | 120.0° |
| H11 | C17 | C18 | H12 | 0.4° | 0.0° |
| H13 | C21 | C22 | H14 | 0.1° | 0.2° |
| H15 | C23 | C24 | H17 | 49.5° | 59.3° |
| H15 | C23 | C24 | H18 | 168.8° | 60.8° |
| H16 | C23 | C24 | H17 | 69.0° | 179.3° |
| H16 | C23 | C24 | H18 | 50.3° | 59.2° |
| H19 | C26 | C27 | H20 | 0.1° | 0.1° |
