A1EX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C07 | sing | 1.40Å | 1.35Å | |
| F08 | C07 | sing | 1.40Å | 1.36Å | |
| C07 | F09 | sing | 1.40Å | 1.36Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C19 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | N05 | sing | 1.35Å | 1.34Å | Aromatic |
| C06 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| N05 | C04 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C13 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C14 | C13 | sing | 1.50Å | 1.53Å | |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | O12 | sing | 1.35Å | 1.31Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.44Å | |
| C04 | O12 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | O20 | sing | 1.35Å | 1.44Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| O20 | C21 | sing | 1.35Å | 1.43Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C07 | F08 | 108.4° | 109.5° |
| F10 | C07 | F09 | 109.6° | 109.5° |
| F10 | C07 | C06 | 110.3° | 109.5° |
| F08 | C07 | F09 | 109.8° | 109.4° |
| F08 | C07 | C06 | 109.8° | 109.5° |
| F09 | C07 | C06 | 108.9° | 109.4° |
| C07 | C06 | N05 | 126.3° | 126.2° |
| C07 | C06 | C11 | 126.1° | 126.1° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C18 | C19 | C14 | 120.5° | 120.3° |
| C19 | C18 | H5 | 120.1° | 120.0° |
| C18 | C19 | H6 | 119.8° | 119.9° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H4 | 120.1° | 120.0° |
| C17 | C18 | H5 | 120.1° | 120.0° |
| O01 | C02 | C13 | 121.4° | 120.0° |
| O01 | C02 | N03 | 120.9° | 120.1° |
| C19 | C14 | C13 | 119.8° | 119.4° |
| C19 | C14 | C15 | 119.6° | 119.9° |
| C14 | C19 | H6 | 119.7° | 119.9° |
| N05 | C06 | C11 | 107.6° | 107.8° |
| C06 | N05 | C04 | 107.8° | 108.6° |
| C06 | C11 | O12 | 107.7° | 107.3° |
| C06 | C11 | H1 | 126.2° | 126.3° |
| N05 | C04 | N03 | 125.5° | 125.7° |
| N05 | C04 | O12 | 107.8° | 108.6° |
| C17 | C16 | C15 | 120.3° | 120.1° |
| C17 | C16 | H3 | 119.9° | 119.9° |
| C16 | C17 | H4 | 120.1° | 120.0° |
| C13 | C02 | N03 | 117.7° | 120.0° |
| C02 | C13 | C14 | 116.6° | 109.2° |
| C02 | C13 | C22 | 106.0° | 109.2° |
| C02 | C13 | H2 | 107.6° | 109.3° |
| C02 | N03 | C04 | 122.7° | 120.0° |
| C02 | N03 | H11 | 118.7° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.8° |
| C14 | C13 | C22 | 111.1° | 110.5° |
| C14 | C13 | H2 | 107.5° | 109.3° |
| C14 | C15 | C16 | 119.9° | 119.7° |
| C14 | C15 | O20 | 121.8° | 121.0° |
| C11 | O12 | C04 | 109.3° | 107.7° |
| O12 | C11 | H1 | 126.2° | 126.4° |
| N03 | C04 | O12 | 126.6° | 125.7° |
| C04 | N03 | H11 | 118.7° | 120.0° |
| C13 | C22 | C23 | 119.0° | 119.3° |
| C13 | C22 | C21 | 120.8° | 120.8° |
| C22 | C13 | H2 | 107.6° | 109.3° |
| C16 | C15 | O20 | 118.3° | 119.3° |
| C15 | C16 | H3 | 119.8° | 119.9° |
| C15 | O20 | C21 | 115.8° | 120.1° |
| C23 | C22 | C21 | 120.2° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.2° |
| C22 | C23 | H7 | 120.2° | 119.9° |
| C22 | C21 | O20 | 121.8° | 121.0° |
| C22 | C21 | C26 | 120.0° | 119.8° |
| O20 | C21 | C26 | 118.3° | 119.2° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C24 | C23 | H7 | 120.2° | 119.9° |
| C23 | C24 | H8 | 119.8° | 119.9° |
| C21 | C26 | C25 | 119.8° | 120.1° |
| C21 | C26 | H10 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H8 | 119.8° | 120.0° |
| C24 | C25 | H9 | 120.0° | 120.0° |
| C26 | C25 | H9 | 120.0° | 120.0° |
| C25 | C26 | H10 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C07 | F08 | F09 | 119.7° | 120.0° |
| F10 | C07 | F08 | C06 | 120.6° | 120.1° |
| F10 | C07 | F09 | C06 | 120.8° | 120.0° |
| F10 | C07 | C06 | N05 | 90.1° | 124.9° |
| F10 | C07 | C06 | C11 | 90.4° | 54.8° |
| F08 | C07 | F09 | C06 | 120.3° | 119.9° |
| F08 | C07 | C06 | N05 | 29.4° | 115.0° |
| F08 | C07 | C06 | C11 | 150.2° | 65.2° |
| F09 | C07 | C06 | N05 | 149.6° | 4.9° |
| F09 | C07 | C06 | C11 | 29.9° | 174.8° |
| C07 | C06 | N05 | C11 | 179.6° | 179.8° |
| C07 | C06 | N05 | C04 | 179.7° | 180.0° |
| C07 | C06 | C11 | O12 | 179.4° | 179.8° |
| C07 | C06 | C11 | H1 | 0.5° | 0.2° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| C18 | C19 | C14 | H6 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C14 | C13 | 178.5° | 180.0° |
| C18 | C19 | C14 | C15 | 1.5° | 0.0° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C17 | C18 | C19 | C14 | 0.8° | 0.1° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | H3 | 179.8° | 180.0° |
| C17 | C18 | C19 | H6 | 179.2° | 180.0° |
| O01 | C02 | C13 | N03 | 177.8° | 179.7° |
| O01 | C02 | C13 | C14 | 74.8° | 121.3° |
| O01 | C02 | N03 | C04 | 0.4° | 0.2° |
| O01 | C02 | C13 | C22 | 161.0° | 0.3° |
| O01 | C02 | C13 | H2 | 46.1° | 119.2° |
| O01 | C02 | N03 | H11 | 179.6° | 179.7° |
| C19 | C14 | C13 | C02 | 81.1° | 77.7° |
| C19 | C14 | C13 | C15 | 177.0° | 180.0° |
| C19 | C14 | C13 | C22 | 157.3° | 162.1° |
| C19 | C14 | C15 | C16 | 1.5° | 0.1° |
| C19 | C14 | C15 | O20 | 179.6° | 180.0° |
| C19 | C14 | C13 | H2 | 39.8° | 41.8° |
| C14 | C19 | C18 | H5 | 179.2° | 180.0° |
| N05 | C06 | C11 | O12 | 0.1° | 0.0° |
| C06 | N05 | C04 | N03 | 178.1° | 180.0° |
| C06 | N05 | C04 | O12 | 0.4° | 0.3° |
| N05 | C06 | C11 | H1 | 179.9° | 180.0° |
| C11 | C06 | N05 | C04 | 0.1° | 0.2° |
| C06 | C11 | O12 | H1 | 180.0° | 180.0° |
| C06 | C11 | O12 | C04 | 0.4° | 0.1° |
| N05 | C04 | N03 | C02 | 33.9° | 179.7° |
| N05 | C04 | O12 | C11 | 0.5° | 0.2° |
| N05 | C04 | N03 | O12 | 177.3° | 179.7° |
| N05 | C04 | N03 | H11 | 146.1° | 0.3° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C17 | C16 | C15 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | O20 | 179.8° | 179.9° |
| C16 | C17 | C18 | H5 | 179.8° | 179.9° |
| C02 | C13 | C14 | C22 | 121.6° | 120.2° |
| C02 | C13 | C14 | H2 | 120.9° | 119.5° |
| C02 | C13 | C14 | C15 | 102.0° | 102.4° |
| C13 | C02 | N03 | C04 | 177.4° | 180.0° |
| C02 | C13 | C22 | H2 | 114.9° | 119.5° |
| C02 | C13 | C22 | C23 | 73.5° | 77.7° |
| C02 | C13 | C22 | C21 | 106.8° | 102.3° |
| C13 | C02 | N03 | H11 | 2.6° | 0.0° |
| N03 | C02 | C13 | C14 | 107.5° | 59.0° |
| C02 | N03 | C04 | H11 | 180.0° | 180.0° |
| C02 | N03 | C04 | O12 | 148.8° | 0.0° |
| N03 | C02 | C13 | C22 | 16.8° | 180.0° |
| N03 | C02 | C13 | H2 | 131.7° | 60.5° |
| C14 | C13 | C22 | H2 | 117.5° | 120.3° |
| C13 | C14 | C15 | C16 | 178.5° | 179.9° |
| C13 | C14 | C15 | O20 | 2.6° | 0.0° |
| C14 | C13 | C22 | C23 | 158.9° | 162.1° |
| C14 | C13 | C22 | C21 | 20.8° | 17.9° |
| C13 | C14 | C19 | H6 | 1.5° | 0.0° |
| C15 | C14 | C13 | C22 | 19.6° | 17.9° |
| C14 | C15 | C16 | O20 | 178.9° | 180.0° |
| C14 | C15 | O20 | C21 | 25.1° | 20.5° |
| C15 | C14 | C13 | H2 | 137.2° | 138.2° |
| C14 | C15 | C16 | H3 | 179.2° | 180.0° |
| C15 | C14 | C19 | H6 | 178.5° | 180.0° |
| C11 | O12 | C04 | N03 | 178.2° | 180.0° |
| C04 | O12 | C11 | H1 | 179.6° | 179.9° |
| O12 | C04 | N03 | H11 | 31.2° | 180.0° |
| C13 | C22 | C23 | C21 | 179.7° | 180.0° |
| C13 | C22 | C21 | O20 | 0.3° | 0.0° |
| C13 | C22 | C23 | C24 | 180.0° | 180.0° |
| C13 | C22 | C21 | C26 | 180.0° | 180.0° |
| C13 | C22 | C23 | H7 | 0.0° | 0.0° |
| C16 | C15 | O20 | C21 | 156.0° | 159.4° |
| C15 | C16 | C17 | H4 | 179.8° | 179.9° |
| C15 | O20 | C21 | C22 | 23.9° | 20.5° |
| C15 | O20 | C21 | C26 | 156.3° | 159.5° |
| O20 | C15 | C16 | H3 | 0.2° | 0.1° |
| C23 | C22 | C21 | O20 | 180.0° | 179.9° |
| C22 | C23 | C24 | H7 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.3° | 0.1° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C13 | H2 | 41.4° | 41.8° |
| C22 | C23 | C24 | H8 | 179.8° | 180.0° |
| C22 | C21 | O20 | C26 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C26 | C25 | 0.2° | 0.0° |
| C21 | C22 | C13 | H2 | 138.3° | 138.2° |
| C21 | C22 | C23 | H7 | 179.7° | 180.0° |
| C22 | C21 | C26 | H10 | 179.8° | 180.0° |
| O20 | C21 | C26 | C25 | 179.9° | 180.0° |
| O20 | C21 | C26 | H10 | 0.1° | 0.0° |
| C23 | C24 | C25 | H8 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H9 | 179.9° | 179.9° |
| C21 | C26 | C25 | C24 | 0.0° | 0.0° |
| C21 | C26 | C25 | H10 | 180.0° | 179.9° |
| C21 | C26 | C25 | H9 | 180.0° | 179.9° |
| C24 | C25 | C26 | H9 | 180.0° | 179.9° |
| C25 | C24 | C23 | H7 | 179.8° | 180.0° |
| C24 | C25 | C26 | H10 | 179.9° | 180.0° |
| C26 | C25 | C24 | H8 | 180.0° | 180.0° |
| H3 | C16 | C17 | H4 | 0.2° | 0.1° |
| H4 | C17 | C18 | H5 | 0.2° | 0.1° |
| H5 | C18 | C19 | H6 | 0.8° | 0.1° |
| H7 | C23 | C24 | H8 | 0.2° | 0.0° |
| H8 | C24 | C25 | H9 | 0.0° | 0.1° |
| H9 | C25 | C26 | H10 | 0.1° | 0.1° |






