A1FDN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.35Å | 1.36Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | N04 | doub | 1.30Å | 1.35Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.32Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| N09 | C08 | sing | 1.47Å | 1.46Å | |
| C10 | N09 | sing | 1.38Å | 1.45Å | |
| N11 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| F15 | C14 | sing | 1.40Å | 1.37Å | |
| F16 | C14 | sing | 1.40Å | 1.37Å | |
| F17 | C14 | sing | 1.40Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C18 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| O25 | C23 | doub | 1.21Å | 1.19Å | |
| C23 | C22 | sing | 1.47Å | 1.53Å | |
| C26 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.51Å | |
| N28 | C18 | doub | 1.33Å | 1.31Å | Aromatic |
| C02 | N06 | sing | 1.37Å | 1.31Å | Aromatic |
| C10 | N28 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 129.1° | 126.6° |
| C01 | C02 | N06 | 124.2° | 126.6° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C03 | N04 | 108.2° | 108.0° |
| C03 | C02 | N06 | 106.8° | 106.8° |
| C02 | C03 | H031 | 125.9° | 126.0° |
| C03 | N04 | C05 | 106.4° | 109.3° |
| N04 | C03 | H031 | 125.9° | 126.0° |
| N04 | C05 | N06 | 108.2° | 108.7° |
| N04 | C05 | H051 | 125.9° | 125.7° |
| C05 | N06 | C07 | 125.8° | 126.4° |
| C05 | N06 | C02 | 110.4° | 107.2° |
| N06 | C05 | H051 | 125.9° | 125.6° |
| N06 | C07 | C08 | 111.3° | 109.5° |
| C07 | N06 | C02 | 123.8° | 126.4° |
| N06 | C07 | H071 | 109.0° | 109.5° |
| N06 | C07 | H072 | 109.0° | 109.5° |
| C07 | C08 | N09 | 107.5° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C08 | C07 | H072 | 109.0° | 109.5° |
| C07 | C08 | H081 | 109.9° | 109.5° |
| C07 | C08 | H082 | 109.9° | 109.5° |
| C08 | N09 | C10 | 120.1° | 120.0° |
| N09 | C08 | H081 | 109.9° | 109.5° |
| N09 | C08 | H082 | 110.0° | 109.5° |
| C08 | N09 | H091 | 106.8° | 120.0° |
| N09 | C10 | N11 | 120.5° | 119.1° |
| N09 | C10 | N28 | 116.8° | 119.2° |
| C10 | N09 | H091 | 106.7° | 120.0° |
| C10 | N11 | C12 | 120.2° | 121.0° |
| N11 | C10 | N28 | 122.6° | 121.7° |
| N11 | C12 | C13 | 118.7° | 119.3° |
| N11 | C12 | H121 | 120.6° | 120.4° |
| C12 | C13 | C14 | 119.7° | 120.8° |
| C12 | C13 | C18 | 118.1° | 118.5° |
| C13 | C12 | H121 | 120.6° | 120.3° |
| F15 | C14 | F16 | 108.4° | 109.5° |
| F15 | C14 | F17 | 110.2° | 109.5° |
| F15 | C14 | C13 | 109.5° | 109.5° |
| F16 | C14 | F17 | 109.7° | 109.5° |
| F16 | C14 | C13 | 108.0° | 109.4° |
| F17 | C14 | C13 | 111.0° | 109.5° |
| C14 | C13 | C18 | 122.0° | 120.8° |
| C13 | C18 | C19 | 128.7° | 120.5° |
| C13 | C18 | N28 | 119.4° | 118.9° |
| C19 | C20 | C21 | 118.4° | 120.0° |
| C20 | C19 | C18 | 122.0° | 119.9° |
| C20 | C19 | C27 | 121.5° | 120.1° |
| C19 | C20 | H201 | 120.8° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C21 | C20 | H201 | 120.8° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C21 | C22 | C26 | 120.8° | 119.9° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C24 | C23 | O25 | 121.4° | 120.0° |
| C24 | C23 | C22 | 118.0° | 120.0° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.4° |
| O25 | C23 | C22 | 120.6° | 120.0° |
| C23 | C22 | C26 | 119.0° | 120.1° |
| C22 | C26 | C27 | 119.3° | 120.0° |
| C22 | C26 | H261 | 120.4° | 120.0° |
| C26 | C27 | C19 | 119.7° | 120.0° |
| C27 | C26 | H261 | 120.4° | 120.1° |
| C26 | C27 | H271 | 120.1° | 119.9° |
| C19 | C18 | N28 | 111.6° | 120.5° |
| C18 | C19 | C27 | 116.0° | 119.9° |
| C18 | N28 | C10 | 120.8° | 120.7° |
| C19 | C27 | H271 | 120.1° | 120.0° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N06 | 179.9° | 179.7° |
| C01 | C02 | C03 | N04 | 179.8° | 180.0° |
| C01 | C02 | N06 | C05 | 180.0° | 179.9° |
| C01 | C02 | N06 | C07 | 0.5° | 0.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.2° | 0.1° |
| C02 | C03 | N04 | H031 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 0.2° | 0.1° |
| C03 | C02 | N06 | C05 | 0.1° | 0.4° |
| C03 | C02 | N06 | C07 | 179.4° | 179.7° |
| C03 | C02 | C01 | H013 | 90.1° | 89.6° |
| C03 | C02 | C01 | H012 | 149.9° | 30.4° |
| C03 | C02 | C01 | H011 | 30.0° | 150.3° |
| C03 | N04 | C05 | N06 | 0.3° | 0.2° |
| N04 | C03 | C02 | N06 | 0.1° | 0.3° |
| C03 | N04 | C05 | H051 | 179.7° | 180.0° |
| N04 | C05 | N06 | H051 | 180.0° | 179.8° |
| N04 | C05 | N06 | C07 | 179.3° | 179.7° |
| N04 | C05 | N06 | C02 | 0.2° | 0.4° |
| C05 | N04 | C03 | H031 | 179.8° | 180.0° |
| C05 | N06 | C07 | C02 | 179.4° | 179.8° |
| C05 | N06 | C07 | C08 | 98.9° | 94.9° |
| C05 | N06 | C07 | H071 | 21.3° | 145.1° |
| C05 | N06 | C07 | H072 | 140.8° | 25.2° |
| N06 | C07 | C08 | H071 | 120.3° | 120.0° |
| N06 | C07 | C08 | H072 | 120.3° | 120.0° |
| N06 | C07 | C08 | N09 | 175.4° | 180.0° |
| C07 | N06 | C05 | H051 | 0.7° | 0.0° |
| N06 | C07 | H071 | H072 | 119.1° | 120.0° |
| N06 | C07 | C08 | H081 | 55.7° | 60.0° |
| N06 | C07 | C08 | H082 | 64.9° | 60.0° |
| C07 | C08 | N09 | H081 | 119.7° | 120.0° |
| C07 | C08 | N09 | H082 | 119.7° | 120.0° |
| C07 | C08 | N09 | C10 | 97.5° | 180.0° |
| C08 | C07 | N06 | C02 | 81.6° | 85.0° |
| C08 | C07 | H071 | H072 | 119.2° | 120.0° |
| C07 | C08 | H081 | H082 | 120.9° | 120.0° |
| C07 | C08 | N09 | H091 | 24.0° | 0.0° |
| C08 | N09 | C10 | H091 | 121.5° | 179.9° |
| C08 | N09 | C10 | N11 | 12.3° | 0.2° |
| C08 | N09 | C10 | N28 | 170.0° | 180.0° |
| N09 | C08 | C07 | H071 | 64.3° | 60.0° |
| N09 | C08 | C07 | H072 | 55.1° | 60.0° |
| N09 | C08 | H081 | H082 | 120.9° | 120.0° |
| N09 | C10 | N11 | N28 | 177.6° | 179.8° |
| N09 | C10 | N11 | C12 | 179.9° | 180.0° |
| N09 | C10 | N28 | C18 | 178.6° | 179.9° |
| C10 | N09 | C08 | H081 | 142.8° | 60.0° |
| C10 | N09 | C08 | H082 | 22.2° | 59.9° |
| C10 | N11 | C12 | C13 | 1.8° | 0.0° |
| N11 | C10 | N28 | C18 | 3.7° | 0.3° |
| C10 | N11 | C12 | H121 | 178.2° | 180.0° |
| N11 | C10 | N09 | H091 | 109.2° | 179.7° |
| N11 | C12 | C13 | H121 | 180.0° | 179.9° |
| N11 | C12 | C13 | C14 | 178.6° | 180.0° |
| N11 | C12 | C13 | C18 | 2.3° | 0.2° |
| C12 | N11 | C10 | N28 | 2.5° | 0.3° |
| C12 | C13 | C14 | F15 | 129.4° | 6.9° |
| C12 | C13 | C14 | F16 | 11.6° | 113.0° |
| C12 | C13 | C14 | F17 | 108.7° | 127.0° |
| C12 | C13 | C14 | C18 | 176.2° | 179.8° |
| C12 | C13 | C18 | C19 | 176.1° | 180.0° |
| C12 | C13 | C18 | N28 | 3.4° | 0.2° |
| F15 | C14 | F16 | F17 | 120.3° | 120.0° |
| F15 | C14 | F16 | C13 | 118.6° | 120.0° |
| F15 | C14 | F17 | C13 | 121.5° | 120.1° |
| F15 | C14 | C13 | C18 | 46.8° | 173.3° |
| F16 | C14 | F17 | C13 | 119.3° | 120.0° |
| F16 | C14 | C13 | C18 | 164.6° | 66.8° |
| F17 | C14 | C13 | C18 | 75.1° | 53.2° |
| C14 | C13 | C18 | C19 | 7.7° | 0.2° |
| C14 | C13 | C18 | N28 | 179.7° | 180.0° |
| C14 | C13 | C12 | H121 | 1.3° | 0.1° |
| C13 | C18 | C19 | C20 | 131.2° | 55.0° |
| C13 | C18 | C19 | N28 | 173.1° | 179.8° |
| C13 | C18 | N28 | C10 | 4.1° | 0.1° |
| C13 | C18 | C19 | C27 | 56.9° | 125.3° |
| C18 | C13 | C12 | H121 | 177.7° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.5° | 0.0° |
| C20 | C19 | C27 | C26 | 3.8° | 0.6° |
| C20 | C19 | C18 | C27 | 171.9° | 179.7° |
| C20 | C19 | C18 | N28 | 55.7° | 125.2° |
| C19 | C20 | C21 | H211 | 178.4° | 179.9° |
| C20 | C19 | C27 | H271 | 176.2° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.3° | 180.0° |
| C20 | C21 | C22 | C26 | 0.6° | 0.0° |
| C21 | C20 | C19 | C18 | 175.2° | 180.0° |
| C21 | C20 | C19 | C27 | 3.8° | 0.3° |
| C21 | C22 | C23 | C24 | 4.4° | 180.0° |
| C21 | C22 | C23 | O25 | 177.6° | 0.1° |
| C21 | C22 | C23 | C26 | 178.7° | 179.9° |
| C21 | C22 | C26 | C27 | 0.6° | 0.2° |
| C22 | C21 | C20 | H201 | 178.4° | 179.9° |
| C21 | C22 | C26 | H261 | 179.4° | 179.9° |
| C24 | C23 | O25 | C22 | 177.9° | 179.9° |
| C24 | C23 | C22 | C26 | 174.3° | 0.1° |
| C23 | C24 | H242 | H243 | 120.0° | 120.1° |
| C23 | C24 | H242 | H241 | 120.0° | 120.0° |
| C23 | C24 | H243 | H241 | 120.0° | 119.9° |
| O25 | C23 | C22 | C26 | 3.7° | 180.0° |
| O25 | C23 | C24 | H242 | 0.0° | 90.0° |
| O25 | C23 | C24 | H243 | 120.0° | 30.1° |
| O25 | C23 | C24 | H241 | 120.0° | 150.0° |
| C23 | C22 | C26 | C27 | 179.3° | 179.7° |
| C23 | C22 | C21 | H211 | 0.7° | 0.1° |
| C22 | C23 | C24 | H242 | 178.0° | 89.9° |
| C22 | C23 | C24 | H243 | 58.0° | 150.0° |
| C22 | C23 | C24 | H241 | 62.0° | 30.1° |
| C23 | C22 | C26 | H261 | 0.7° | 0.0° |
| C22 | C26 | C27 | H261 | 180.0° | 179.7° |
| C22 | C26 | C27 | C19 | 1.6° | 0.5° |
| C26 | C22 | C21 | H211 | 179.4° | 179.9° |
| C22 | C26 | C27 | H271 | 178.4° | 179.7° |
| C26 | C27 | C19 | C18 | 175.8° | 179.7° |
| C26 | C27 | C19 | H271 | 180.0° | 179.7° |
| C19 | C18 | N28 | C10 | 177.9° | 179.7° |
| C18 | C19 | C20 | H201 | 4.8° | 0.1° |
| C18 | C19 | C27 | H271 | 4.2° | 0.0° |
| N28 | C18 | C19 | C27 | 116.2° | 54.5° |
| N06 | C02 | C01 | H013 | 90.0° | 90.0° |
| N06 | C02 | C01 | H012 | 30.0° | 150.0° |
| N06 | C02 | C01 | H011 | 150.0° | 30.1° |
| N06 | C02 | C03 | H031 | 179.9° | 179.8° |
| C02 | N06 | C05 | H051 | 179.8° | 179.8° |
| C02 | N06 | C07 | H071 | 158.1° | 35.0° |
| C02 | N06 | C07 | H072 | 38.7° | 155.0° |
| N28 | C10 | N09 | H091 | 68.5° | 0.0° |
| C27 | C19 | C20 | H201 | 176.2° | 179.8° |
| C19 | C27 | C26 | H261 | 178.5° | 179.8° |
| H013 | C01 | H012 | H011 | 120.0° | 119.9° |
| H071 | C07 | C08 | H081 | 176.0° | 60.0° |
| H071 | C07 | C08 | H082 | 55.4° | 180.0° |
| H072 | C07 | C08 | H081 | 64.6° | 180.0° |
| H072 | C07 | C08 | H082 | 174.8° | 60.0° |
| H081 | C08 | N09 | H091 | 95.7° | 120.0° |
| H082 | C08 | N09 | H091 | 143.7° | 120.0° |
| H201 | C20 | C21 | H211 | 1.6° | 0.0° |
| H242 | C24 | H243 | H241 | 120.0° | 120.0° |
| H261 | C26 | C27 | H271 | 1.5° | 0.0° |
