FYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | sing | 1.45Å | 1.42Å | |
| C04 | C06 | sing | 1.47Å | 1.51Å | |
| C04 | O03 | sing | 1.35Å | 1.41Å | |
| C04 | O05 | doub | 1.22Å | 1.17Å | |
| C06 | C07 | doub | 1.36Å | 1.33Å | Aromatic |
| C06 | N16 | sing | 1.36Å | 1.52Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.56Å | |
| C08 | N09 | sing | 1.47Å | 1.10Å | |
| C10 | C12 | sing | 1.46Å | 1.19Å | |
| C10 | N09 | sing | 1.33Å | 1.30Å | |
| C10 | O11 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.65Å | |
| C15 | N14 | sing | 1.36Å | 1.31Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.53Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | F21 | sing | 1.35Å | 1.35Å | |
| C22 | N09 | sing | 1.47Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| N14 | C07 | sing | 1.35Å | 1.71Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 109.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.5° | 109.5° |
| C02 | O03 | C04 | 113.4° | 117.0° |
| O03 | C02 | H4 | 109.5° | 109.5° |
| O03 | C02 | H5 | 109.5° | 109.5° |
| C06 | C04 | O03 | 120.3° | 120.0° |
| C06 | C04 | O05 | 120.0° | 120.0° |
| C04 | C06 | C07 | 125.2° | 126.3° |
| C04 | C06 | N16 | 126.4° | 126.3° |
| O03 | C04 | O05 | 119.7° | 120.0° |
| C07 | C06 | N16 | 108.4° | 107.3° |
| C06 | C07 | C08 | 135.3° | 127.1° |
| C06 | C07 | N14 | 106.9° | 107.2° |
| C06 | N16 | C15 | 108.9° | 109.0° |
| C07 | C08 | N09 | 93.2° | 107.7° |
| C07 | C08 | H7 | 113.4° | 109.8° |
| C07 | C08 | H8 | 113.4° | 109.9° |
| C08 | C07 | N14 | 117.8° | 125.7° |
| C08 | N09 | C10 | 120.4° | 121.6° |
| C08 | N09 | C22 | 115.1° | 119.2° |
| N09 | C08 | H7 | 113.4° | 109.8° |
| N09 | C08 | H8 | 113.4° | 109.8° |
| C12 | C10 | N09 | 120.5° | 127.1° |
| C12 | C10 | O11 | 114.9° | 116.4° |
| C10 | C12 | C13 | 99.9° | 123.4° |
| C10 | C12 | C20 | 134.2° | 117.8° |
| N09 | C10 | O11 | 122.2° | 116.5° |
| C10 | N09 | C22 | 124.4° | 119.2° |
| C13 | C12 | C20 | 125.7° | 118.9° |
| C12 | C13 | C17 | 118.8° | 119.9° |
| C12 | C13 | N14 | 118.9° | 122.2° |
| C12 | C20 | C19 | 115.2° | 120.5° |
| C12 | C20 | H13 | 122.4° | 119.8° |
| C17 | C13 | N14 | 122.2° | 117.8° |
| C13 | C17 | C18 | 117.3° | 120.5° |
| C13 | C17 | H11 | 121.4° | 119.8° |
| C13 | N14 | C15 | 126.1° | 126.6° |
| C13 | N14 | C07 | 126.6° | 125.8° |
| N14 | C15 | N16 | 108.5° | 108.8° |
| N14 | C15 | H9 | 125.7° | 125.6° |
| C15 | N14 | C07 | 107.3° | 107.5° |
| N16 | C15 | H9 | 125.8° | 125.6° |
| C17 | C18 | C19 | 122.5° | 120.0° |
| C18 | C17 | H11 | 121.3° | 119.7° |
| C17 | C18 | H12 | 118.7° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C18 | C19 | F21 | 119.5° | 119.9° |
| C19 | C18 | H12 | 118.7° | 120.0° |
| C20 | C19 | F21 | 120.1° | 119.9° |
| C19 | C20 | H13 | 122.4° | 119.8° |
| N09 | C22 | H14 | 109.5° | 109.4° |
| N09 | C22 | H15 | 109.5° | 109.5° |
| N09 | C22 | H16 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H7 | C08 | H8 | 109.5° | 109.9° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H4 | 120.0° | 120.0° |
| C01 | C02 | O03 | H5 | 120.0° | 120.1° |
| C01 | C02 | O03 | C04 | 86.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 120.1° | 120.1° |
| C02 | O03 | C04 | C06 | 109.3° | 180.0° |
| C02 | O03 | C04 | O05 | 71.1° | 0.1° |
| O03 | C02 | C01 | H1 | 180.0° | 180.0° |
| O03 | C02 | C01 | H2 | 60.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 60.0° |
| O03 | C02 | H4 | H5 | 120.0° | 119.9° |
| C06 | C04 | O03 | O05 | 179.6° | 179.9° |
| C04 | C06 | C07 | N16 | 180.0° | 179.7° |
| C04 | C06 | C07 | C08 | 0.1° | 1.9° |
| C04 | C06 | N16 | C15 | 180.0° | 179.5° |
| C04 | C06 | C07 | N14 | 179.9° | 178.7° |
| O03 | C04 | C06 | C07 | 175.2° | 180.0° |
| O03 | C04 | C06 | N16 | 4.9° | 0.3° |
| C04 | O03 | C02 | H4 | 33.7° | 60.0° |
| C04 | O03 | C02 | H5 | 153.7° | 59.9° |
| O05 | C04 | C06 | C07 | 5.2° | 0.1° |
| O05 | C04 | C06 | N16 | 174.8° | 179.6° |
| C06 | C07 | C08 | N14 | 179.9° | 179.3° |
| C06 | C07 | C08 | N09 | 166.9° | 119.9° |
| C06 | C07 | N14 | C13 | 179.5° | 177.1° |
| C06 | C07 | N14 | C15 | 0.1° | 1.8° |
| C07 | C06 | N16 | C15 | 0.1° | 0.7° |
| C06 | C07 | C08 | H7 | 49.8° | 120.6° |
| C06 | C07 | C08 | H8 | 75.9° | 0.4° |
| N16 | C06 | C07 | C08 | 179.9° | 177.8° |
| C06 | N16 | C15 | N14 | 0.2° | 0.4° |
| C06 | N16 | C15 | H9 | 179.8° | 179.3° |
| N16 | C06 | C07 | N14 | 0.0° | 1.5° |
| C07 | C08 | N09 | H7 | 117.2° | 119.5° |
| C07 | C08 | N09 | H8 | 117.2° | 119.6° |
| C07 | C08 | N09 | C10 | 80.4° | 60.9° |
| C08 | C07 | N14 | C13 | 0.4° | 3.5° |
| C08 | C07 | N14 | C15 | 179.8° | 177.6° |
| C07 | C08 | N09 | C22 | 96.3° | 119.2° |
| C07 | C08 | H7 | H8 | 127.7° | 120.9° |
| C08 | N09 | C10 | C12 | 163.9° | 1.3° |
| C08 | N09 | C10 | C22 | 176.3° | 179.9° |
| C08 | N09 | C10 | O11 | 2.3° | 178.7° |
| N09 | C08 | H7 | H8 | 127.7° | 120.9° |
| C08 | N09 | C22 | H14 | 180.0° | 90.0° |
| C08 | N09 | C22 | H15 | 60.0° | 150.0° |
| C08 | N09 | C22 | H16 | 60.0° | 30.0° |
| N09 | C08 | C07 | N14 | 13.2° | 59.4° |
| C12 | C10 | N09 | O11 | 161.6° | 180.0° |
| C10 | C12 | C13 | C20 | 175.6° | 179.7° |
| C10 | C12 | C13 | C17 | 179.4° | 177.8° |
| C10 | C12 | C13 | N14 | 3.6° | 4.4° |
| C10 | C12 | C20 | C19 | 177.0° | 178.5° |
| C12 | C10 | N09 | C22 | 12.4° | 178.8° |
| C10 | C12 | C20 | H13 | 3.0° | 1.4° |
| N09 | C10 | C12 | C13 | 75.1° | 41.4° |
| N09 | C10 | C12 | C20 | 109.9° | 138.9° |
| C10 | N09 | C08 | H7 | 162.4° | 58.6° |
| C10 | N09 | C08 | H8 | 36.8° | 179.6° |
| C10 | N09 | C22 | H14 | 3.5° | 90.1° |
| C10 | N09 | C22 | H15 | 116.5° | 29.9° |
| C10 | N09 | C22 | H16 | 123.5° | 150.0° |
| O11 | C10 | C12 | C13 | 87.8° | 138.5° |
| O11 | C10 | C12 | C20 | 87.3° | 41.2° |
| O11 | C10 | N09 | C22 | 174.0° | 1.2° |
| C12 | C13 | C17 | N14 | 176.9° | 177.9° |
| C12 | C13 | N14 | C15 | 161.8° | 145.0° |
| C12 | C13 | C17 | C18 | 2.5° | 1.4° |
| C13 | C12 | C20 | C19 | 3.0° | 1.2° |
| C12 | C13 | C17 | H11 | 177.5° | 178.6° |
| C13 | C12 | C20 | H13 | 177.0° | 178.9° |
| C12 | C13 | N14 | C07 | 17.4° | 36.4° |
| C20 | C12 | C13 | C17 | 3.8° | 1.9° |
| C20 | C12 | C13 | N14 | 179.2° | 175.9° |
| C12 | C20 | C19 | C18 | 1.1° | 0.1° |
| C12 | C20 | C19 | H13 | 180.0° | 179.9° |
| C12 | C20 | C19 | F21 | 179.0° | 179.8° |
| C17 | C13 | N14 | C15 | 21.3° | 37.2° |
| C13 | C17 | C18 | H11 | 180.0° | 180.0° |
| C13 | C17 | C18 | C19 | 0.8° | 0.1° |
| C13 | C17 | C18 | H12 | 179.2° | 180.0° |
| C17 | C13 | N14 | C07 | 159.5° | 141.5° |
| C13 | N14 | C15 | C07 | 179.4° | 178.9° |
| C13 | N14 | C15 | N16 | 179.5° | 177.5° |
| N14 | C13 | C17 | C18 | 179.3° | 176.5° |
| C13 | N14 | C15 | H9 | 0.5° | 2.8° |
| N14 | C13 | C17 | H11 | 0.6° | 3.5° |
| N14 | C15 | N16 | H9 | 180.0° | 179.7° |
| N16 | C15 | N14 | C07 | 0.2° | 1.4° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.6° |
| C17 | C18 | C19 | F21 | 179.9° | 179.3° |
| C18 | C19 | C20 | F21 | 179.8° | 179.9° |
| C19 | C18 | C17 | H11 | 179.1° | 179.9° |
| C18 | C19 | C20 | H13 | 178.8° | 179.9° |
| C20 | C19 | C18 | H12 | 179.8° | 179.3° |
| F21 | C19 | C18 | H12 | 0.0° | 0.8° |
| F21 | C19 | C20 | H13 | 1.0° | 0.2° |
| C22 | N09 | C08 | H7 | 20.9° | 121.3° |
| C22 | N09 | C08 | H8 | 146.5° | 0.3° |
| N09 | C22 | H14 | H15 | 120.0° | 120.0° |
| N09 | C22 | H14 | H16 | 120.0° | 120.0° |
| N09 | C22 | H15 | H16 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.0° | 60.0° |
| H1 | C01 | C02 | H5 | 60.0° | 60.0° |
| H2 | C01 | C02 | H4 | 60.0° | 60.0° |
| H2 | C01 | C02 | H5 | 179.9° | 180.0° |
| H3 | C01 | C02 | H4 | 180.0° | 180.0° |
| H3 | C01 | C02 | H5 | 60.0° | 60.0° |
| H7 | C08 | C07 | N14 | 130.4° | 60.1° |
| H8 | C08 | C07 | N14 | 104.0° | 178.9° |
| H9 | C15 | N14 | C07 | 179.8° | 178.4° |
| H11 | C17 | C18 | H12 | 0.8° | 0.0° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
