A1FDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.35Å | 1.37Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | N04 | doub | 1.31Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.35Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.47Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | sing | 1.47Å | 1.47Å | |
| C10 | N09 | sing | 1.38Å | 1.48Å | |
| N11 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| F15 | C14 | sing | 1.40Å | 1.38Å | |
| F16 | C14 | sing | 1.40Å | 1.37Å | |
| F17 | C14 | sing | 1.40Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | S23 | sing | 1.81Å | 1.83Å | |
| O25 | S23 | doub | 1.42Å | 1.44Å | |
| O26 | S23 | doub | 1.42Å | 1.47Å | |
| S23 | C22 | sing | 1.76Å | 1.85Å | |
| C27 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.54Å | |
| N29 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| C02 | N06 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | N29 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | 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 | 126.4° | 126.6° |
| C01 | C02 | N06 | 127.9° | 126.6° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | N04 | 109.3° | 108.1° |
| C03 | C02 | N06 | 105.7° | 106.8° |
| C02 | C03 | H031 | 125.4° | 126.0° |
| C03 | N04 | C05 | 106.7° | 109.2° |
| N04 | C03 | H031 | 125.4° | 126.0° |
| N04 | C05 | N06 | 108.1° | 108.7° |
| N04 | C05 | H051 | 125.9° | 125.6° |
| C05 | N06 | C07 | 118.4° | 126.4° |
| C05 | N06 | C02 | 110.1° | 107.2° |
| N06 | C05 | H051 | 125.9° | 125.7° |
| N06 | C07 | C08 | 123.8° | 109.4° |
| C07 | N06 | C02 | 131.4° | 126.4° |
| N06 | C07 | H071 | 105.8° | 109.5° |
| N06 | C07 | H072 | 105.8° | 109.5° |
| C07 | C08 | N09 | 110.7° | 109.4° |
| C08 | C07 | H071 | 105.8° | 109.5° |
| C08 | C07 | H072 | 105.8° | 109.5° |
| C07 | C08 | H081 | 109.2° | 109.4° |
| C07 | C08 | H082 | 109.1° | 109.5° |
| C08 | N09 | C10 | 130.1° | 119.9° |
| N09 | C08 | H081 | 109.1° | 109.5° |
| N09 | C08 | H082 | 109.2° | 109.5° |
| C08 | N09 | H091 | 104.1° | 120.0° |
| N09 | C10 | N11 | 120.1° | 119.2° |
| N09 | C10 | N29 | 119.2° | 119.1° |
| C10 | N09 | H091 | 104.1° | 120.0° |
| C10 | N11 | C12 | 121.6° | 121.0° |
| N11 | C10 | N29 | 120.7° | 121.7° |
| N11 | C12 | C13 | 118.9° | 119.3° |
| N11 | C12 | H121 | 120.5° | 120.4° |
| C12 | C13 | C14 | 117.8° | 120.8° |
| C12 | C13 | C18 | 117.5° | 118.5° |
| C13 | C12 | H121 | 120.6° | 120.3° |
| F15 | C14 | F16 | 103.8° | 109.5° |
| F15 | C14 | F17 | 110.8° | 109.4° |
| F15 | C14 | C13 | 110.1° | 109.5° |
| F16 | C14 | F17 | 110.3° | 109.5° |
| F16 | C14 | C13 | 107.9° | 109.5° |
| F17 | C14 | C13 | 113.5° | 109.5° |
| C14 | C13 | C18 | 124.4° | 120.8° |
| C13 | C18 | C19 | 128.8° | 120.5° |
| C13 | C18 | N29 | 119.5° | 119.0° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C20 | C19 | C18 | 113.0° | 120.1° |
| C20 | C19 | C28 | 120.4° | 119.7° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C21 | C20 | H201 | 119.9° | 120.1° |
| C20 | C21 | H211 | 120.0° | 119.9° |
| C21 | C22 | S23 | 116.9° | 119.9° |
| C21 | C22 | C27 | 119.7° | 120.2° |
| C22 | C21 | H211 | 120.0° | 119.9° |
| C24 | S23 | O25 | 106.1° | 110.5° |
| C24 | S23 | O26 | 112.9° | 110.5° |
| C24 | S23 | C22 | 110.1° | 104.4° |
| S23 | C24 | H241 | 109.5° | 109.5° |
| S23 | C24 | H243 | 109.5° | 109.5° |
| S23 | C24 | H242 | 109.4° | 109.5° |
| O25 | S23 | O26 | 104.9° | 121.1° |
| O25 | S23 | C22 | 114.0° | 104.3° |
| O26 | S23 | C22 | 108.8° | 104.3° |
| S23 | C22 | C27 | 123.4° | 119.9° |
| C22 | C27 | C28 | 120.6° | 120.2° |
| C22 | C27 | H271 | 119.7° | 119.9° |
| C27 | C28 | C19 | 118.8° | 119.9° |
| C28 | C27 | H271 | 119.7° | 119.9° |
| C27 | C28 | H281 | 120.6° | 120.0° |
| C19 | C18 | N29 | 111.0° | 120.5° |
| C18 | C19 | C28 | 125.7° | 120.1° |
| C18 | N29 | C10 | 121.6° | 120.6° |
| C19 | C28 | H281 | 120.6° | 120.1° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H243 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N06 | 178.7° | 179.8° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C01 | C02 | N06 | C05 | 179.3° | 179.9° |
| C01 | C02 | N06 | C07 | 0.7° | 0.1° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.0° | 0.1° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 1.6° | 0.0° |
| C03 | C02 | N06 | C05 | 0.7° | 0.3° |
| C03 | C02 | N06 | C07 | 178.0° | 179.7° |
| C03 | C02 | C01 | H012 | 90.8° | 89.7° |
| C03 | C02 | C01 | H013 | 149.2° | 30.2° |
| C03 | C02 | C01 | H011 | 29.2° | 150.3° |
| C03 | N04 | C05 | N06 | 1.1° | 0.2° |
| N04 | C03 | C02 | N06 | 1.4° | 0.2° |
| C03 | N04 | C05 | H051 | 178.9° | 180.0° |
| N04 | C05 | N06 | H051 | 180.0° | 179.8° |
| N04 | C05 | N06 | C07 | 179.1° | 179.7° |
| N04 | C05 | N06 | C02 | 0.3° | 0.3° |
| C05 | N04 | C03 | H031 | 178.5° | 180.0° |
| C05 | N06 | C07 | C02 | 178.6° | 180.0° |
| C05 | N06 | C07 | C08 | 161.6° | 94.9° |
| C05 | N06 | C07 | H071 | 39.7° | 145.1° |
| C05 | N06 | C07 | H072 | 76.4° | 25.1° |
| N06 | C07 | C08 | H071 | 122.0° | 120.0° |
| N06 | C07 | C08 | H072 | 122.0° | 119.9° |
| N06 | C07 | C08 | N09 | 117.6° | 180.0° |
| C07 | N06 | C05 | H051 | 0.9° | 0.1° |
| N06 | C07 | H071 | H072 | 113.5° | 120.0° |
| N06 | C07 | C08 | H081 | 122.2° | 60.0° |
| N06 | C07 | C08 | H082 | 2.6° | 60.0° |
| C07 | C08 | N09 | H081 | 120.2° | 119.9° |
| C07 | C08 | N09 | H082 | 120.2° | 120.0° |
| C07 | C08 | N09 | C10 | 66.6° | 180.0° |
| C08 | C07 | N06 | C02 | 19.8° | 85.1° |
| C08 | C07 | H071 | H072 | 113.5° | 120.0° |
| C07 | C08 | H081 | H082 | 119.4° | 120.0° |
| C07 | C08 | N09 | H091 | 170.8° | 0.1° |
| C08 | N09 | C10 | H091 | 122.7° | 179.9° |
| C08 | N09 | C10 | N11 | 77.6° | 0.2° |
| C08 | N09 | C10 | N29 | 105.6° | 180.0° |
| N09 | C08 | C07 | H071 | 4.3° | 60.0° |
| N09 | C08 | C07 | H072 | 120.4° | 60.1° |
| N09 | C08 | H081 | H082 | 119.4° | 120.1° |
| N09 | C10 | N11 | N29 | 176.7° | 179.8° |
| N09 | C10 | N11 | C12 | 175.7° | 180.0° |
| N09 | C10 | N29 | C18 | 174.9° | 179.9° |
| C10 | N09 | C08 | H081 | 53.6° | 60.1° |
| C10 | N09 | C08 | H082 | 173.2° | 60.0° |
| C10 | N11 | C12 | C13 | 2.6° | 0.0° |
| N11 | C10 | N29 | C18 | 1.8° | 0.3° |
| C10 | N11 | C12 | H121 | 177.4° | 179.9° |
| N11 | C10 | N09 | H091 | 159.8° | 179.7° |
| N11 | C12 | C13 | H121 | 180.0° | 179.9° |
| N11 | C12 | C13 | C14 | 178.9° | 180.0° |
| N11 | C12 | C13 | C18 | 4.7° | 0.2° |
| C12 | N11 | C10 | N29 | 1.0° | 0.3° |
| C12 | C13 | C14 | F15 | 122.3° | 7.0° |
| C12 | C13 | C14 | F16 | 9.6° | 113.0° |
| C12 | C13 | C14 | F17 | 112.9° | 127.0° |
| C12 | C13 | C14 | C18 | 173.8° | 179.7° |
| C12 | C13 | C18 | C19 | 174.4° | 180.0° |
| C12 | C13 | C18 | N29 | 5.5° | 0.2° |
| F15 | C14 | F16 | F17 | 118.7° | 120.0° |
| F15 | C14 | F16 | C13 | 116.8° | 120.0° |
| F15 | C14 | F17 | C13 | 124.5° | 120.0° |
| F15 | C14 | C13 | C18 | 51.5° | 173.3° |
| F16 | C14 | F17 | C13 | 121.2° | 120.0° |
| F16 | C14 | C13 | C18 | 164.1° | 66.7° |
| F17 | C14 | C13 | C18 | 73.4° | 53.3° |
| C14 | C13 | C18 | C19 | 11.8° | 0.2° |
| C14 | C13 | C18 | N29 | 179.3° | 180.0° |
| C14 | C13 | C12 | H121 | 1.1° | 0.0° |
| C13 | C18 | C19 | C20 | 51.8° | 54.8° |
| C13 | C18 | C19 | N29 | 169.7° | 179.8° |
| C13 | C18 | N29 | C10 | 4.1° | 0.0° |
| C13 | C18 | C19 | C28 | 139.4° | 125.4° |
| C18 | C13 | C12 | H121 | 175.3° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 3.1° | 0.1° |
| C20 | C19 | C28 | C27 | 5.1° | 0.5° |
| C20 | C19 | C18 | C28 | 168.8° | 179.8° |
| C20 | C19 | C18 | N29 | 117.8° | 125.5° |
| C19 | C20 | C21 | H211 | 176.9° | 180.0° |
| C20 | C19 | C28 | H281 | 174.9° | 179.8° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | S23 | 178.8° | 179.9° |
| C20 | C21 | C22 | C27 | 0.0° | 0.0° |
| C21 | C20 | C19 | C18 | 175.1° | 180.0° |
| C21 | C20 | C19 | C28 | 5.7° | 0.2° |
| C21 | C22 | S23 | C24 | 53.7° | 90.0° |
| C21 | C22 | S23 | O25 | 65.4° | 154.0° |
| C21 | C22 | S23 | O26 | 177.9° | 26.1° |
| C21 | C22 | S23 | C27 | 178.7° | 180.0° |
| C21 | C22 | C27 | C28 | 0.5° | 0.3° |
| C22 | C21 | C20 | H201 | 176.9° | 180.0° |
| C21 | C22 | C27 | H271 | 179.5° | 180.0° |
| C24 | S23 | O25 | O26 | 119.8° | 131.5° |
| C24 | S23 | O25 | C22 | 121.3° | 111.7° |
| C24 | S23 | O26 | C22 | 122.6° | 111.7° |
| C24 | S23 | C22 | C27 | 125.1° | 90.0° |
| S23 | C24 | H241 | H243 | 120.0° | 120.0° |
| S23 | C24 | H241 | H242 | 120.0° | 120.0° |
| S23 | C24 | H243 | H242 | 120.0° | 120.0° |
| O25 | S23 | O26 | C22 | 122.3° | 116.8° |
| O25 | S23 | C22 | C27 | 115.8° | 26.0° |
| O25 | S23 | C24 | H241 | 180.0° | 68.4° |
| O25 | S23 | C24 | H243 | 60.0° | 171.6° |
| O25 | S23 | C24 | H242 | 60.0° | 51.6° |
| O26 | S23 | C22 | C27 | 0.8° | 153.9° |
| O26 | S23 | C24 | H241 | 65.6° | 68.4° |
| O26 | S23 | C24 | H243 | 54.4° | 51.6° |
| O26 | S23 | C24 | H242 | 174.4° | 171.6° |
| S23 | C22 | C27 | C28 | 179.2° | 179.7° |
| S23 | C22 | C21 | H211 | 1.2° | 0.1° |
| C22 | S23 | C24 | H241 | 56.2° | 180.0° |
| C22 | S23 | C24 | H243 | 176.2° | 60.0° |
| C22 | S23 | C24 | H242 | 63.8° | 60.0° |
| S23 | C22 | C27 | H271 | 0.8° | 0.0° |
| C22 | C27 | C28 | H271 | 180.0° | 179.7° |
| C22 | C27 | C28 | C19 | 2.0° | 0.6° |
| C27 | C22 | C21 | H211 | 180.0° | 179.9° |
| C22 | C27 | C28 | H281 | 178.0° | 179.7° |
| C27 | C28 | C19 | C18 | 173.1° | 179.6° |
| C27 | C28 | C19 | H281 | 180.0° | 179.7° |
| C19 | C18 | N29 | C10 | 174.9° | 179.8° |
| C18 | C19 | C20 | H201 | 4.9° | 0.1° |
| C18 | C19 | C28 | H281 | 6.9° | 0.0° |
| N29 | C18 | C19 | C28 | 50.9° | 54.4° |
| N06 | C02 | C01 | H012 | 90.8° | 90.1° |
| N06 | C02 | C01 | H013 | 29.2° | 150.0° |
| N06 | C02 | C01 | H011 | 149.2° | 29.9° |
| N06 | C02 | C03 | H031 | 178.6° | 179.8° |
| C02 | N06 | C05 | H051 | 179.7° | 179.8° |
| C02 | N06 | C07 | H071 | 141.8° | 34.9° |
| C02 | N06 | C07 | H072 | 102.2° | 155.0° |
| N29 | C10 | N09 | H091 | 17.0° | 0.1° |
| C28 | C19 | C20 | H201 | 174.3° | 179.7° |
| C19 | C28 | C27 | H271 | 178.0° | 179.7° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 115.9° | 60.0° |
| H071 | C07 | C08 | H082 | 124.5° | 180.0° |
| H072 | C07 | C08 | H081 | 0.2° | 180.0° |
| H072 | C07 | C08 | H082 | 119.4° | 60.0° |
| H081 | C08 | N09 | H091 | 69.0° | 120.0° |
| H082 | C08 | N09 | H091 | 50.6° | 119.9° |
| H201 | C20 | C21 | H211 | 3.0° | 0.1° |
| H241 | C24 | H243 | H242 | 120.0° | 120.0° |
| H271 | C27 | C28 | H281 | 2.0° | 0.0° |
