A1CNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.35Å | 1.36Å | |
| F21 | C20 | sing | 1.35Å | 1.36Å | |
| C22 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.40Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N17 | C16 | sing | 1.38Å | 1.46Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C14 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | N08 | sing | 1.46Å | 1.45Å | |
| N15 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| N15 | C07 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| N08 | C07 | sing | 1.38Å | 1.45Å | |
| C07 | C06 | doub | 1.42Å | 1.41Å | Aromatic |
| N26 | C05 | doub | 1.34Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.35Å | Aromatic |
| C06 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| C27 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.94Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| N08 | H3 | sing | 0.97Å | 1.00Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | C20 | 120.3° | 119.9° |
| F23 | C22 | C24 | 120.1° | 120.0° |
| F21 | C20 | C22 | 119.8° | 120.1° |
| F21 | C20 | C19 | 120.1° | 120.0° |
| C20 | C22 | C24 | 119.7° | 120.1° |
| C22 | C20 | C19 | 120.1° | 120.0° |
| C22 | C24 | C25 | 120.2° | 120.1° |
| C22 | C24 | H17 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.7° | 119.9° |
| C20 | C19 | H16 | 119.6° | 120.0° |
| C24 | C25 | C18 | 120.6° | 120.0° |
| C25 | C24 | H17 | 119.9° | 120.0° |
| C24 | C25 | H18 | 119.7° | 120.0° |
| C19 | C18 | C25 | 118.8° | 119.9° |
| C19 | C18 | N17 | 117.3° | 120.0° |
| C18 | C19 | H16 | 119.7° | 120.0° |
| C25 | C18 | N17 | 123.9° | 120.0° |
| C18 | C25 | H18 | 119.7° | 120.0° |
| C18 | N17 | C16 | 125.6° | 120.0° |
| C18 | N17 | H15 | 117.2° | 120.0° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C12 | C11 | C10 | 111.8° | 109.5° |
| C12 | C11 | H7 | 108.9° | 109.4° |
| C12 | C11 | H8 | 108.9° | 109.5° |
| C11 | C12 | H9 | 108.9° | 109.5° |
| C11 | C12 | H10 | 108.9° | 109.4° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C13 | C12 | H9 | 108.9° | 109.5° |
| C13 | C12 | H10 | 108.9° | 109.5° |
| C12 | C13 | H11 | 109.0° | 109.4° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C11 | C10 | C09 | 111.8° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C11 | C10 | H6 | 108.9° | 109.4° |
| C10 | C11 | H7 | 108.9° | 109.4° |
| C10 | C11 | H8 | 108.9° | 109.5° |
| C13 | C14 | C09 | 110.3° | 109.5° |
| C14 | C13 | H11 | 109.0° | 109.5° |
| C14 | C13 | H12 | 109.1° | 109.5° |
| C13 | C14 | H13 | 109.3° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| N17 | C16 | N15 | 122.0° | 118.6° |
| N17 | C16 | N26 | 118.9° | 118.6° |
| C16 | N17 | H15 | 117.2° | 120.0° |
| C10 | C09 | C14 | 111.3° | 109.5° |
| C10 | C09 | N08 | 109.2° | 109.5° |
| C10 | C09 | H4 | 108.5° | 109.5° |
| C09 | C10 | H5 | 108.9° | 109.5° |
| C09 | C10 | H6 | 108.9° | 109.5° |
| C14 | C09 | N08 | 109.9° | 109.5° |
| C14 | C09 | H4 | 108.5° | 109.5° |
| C09 | C14 | H13 | 109.2° | 109.5° |
| C09 | C14 | H14 | 109.2° | 109.4° |
| C09 | N08 | C07 | 119.4° | 120.0° |
| C09 | N08 | H3 | 106.9° | 120.0° |
| N08 | C09 | H4 | 109.5° | 109.5° |
| C16 | N15 | C07 | 121.8° | 121.4° |
| N15 | C16 | N26 | 119.1° | 122.8° |
| N15 | C07 | N08 | 119.2° | 120.8° |
| N15 | C07 | C06 | 120.1° | 118.4° |
| C16 | N26 | C05 | 120.9° | 120.4° |
| N08 | C07 | C06 | 120.7° | 120.8° |
| C07 | N08 | H3 | 106.9° | 120.0° |
| C07 | C06 | C05 | 117.6° | 118.3° |
| C07 | C06 | C27 | 122.2° | 122.0° |
| N26 | C05 | C06 | 120.5° | 118.8° |
| N26 | C05 | C04 | 119.8° | 122.0° |
| C05 | C06 | C27 | 120.3° | 119.7° |
| C06 | C05 | C04 | 119.7° | 119.3° |
| C06 | C27 | C02 | 120.0° | 119.5° |
| C06 | C27 | H19 | 120.0° | 120.2° |
| C05 | C04 | C03 | 120.2° | 119.7° |
| C05 | C04 | H2 | 119.9° | 120.2° |
| C27 | C02 | C03 | 119.8° | 120.9° |
| C27 | C02 | BR1 | 120.0° | 119.6° |
| C02 | C27 | H19 | 120.0° | 120.3° |
| C04 | C03 | C02 | 120.1° | 120.9° |
| C04 | C03 | H1 | 120.0° | 119.6° |
| C03 | C04 | H2 | 119.9° | 120.2° |
| C03 | C02 | BR1 | 120.2° | 119.5° |
| C02 | C03 | H1 | 119.9° | 119.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | C20 | F21 | 0.0° | 0.1° |
| F23 | C22 | C20 | C24 | 180.0° | 179.9° |
| F23 | C22 | C20 | C19 | 180.0° | 180.0° |
| F23 | C22 | C24 | C25 | 179.9° | 179.7° |
| F23 | C22 | C24 | H17 | 0.1° | 0.1° |
| F21 | C20 | C22 | C19 | 180.0° | 179.9° |
| F21 | C20 | C22 | C24 | 180.0° | 179.9° |
| F21 | C20 | C19 | C18 | 180.0° | 180.0° |
| F21 | C20 | C19 | H16 | 0.1° | 0.0° |
| C20 | C22 | C24 | C25 | 0.1° | 0.4° |
| C22 | C20 | C19 | C18 | 0.1° | 0.1° |
| C22 | C20 | C19 | H16 | 179.9° | 180.0° |
| C20 | C22 | C24 | H17 | 179.9° | 179.9° |
| C24 | C22 | C20 | C19 | 0.0° | 0.1° |
| C22 | C24 | C25 | H17 | 180.0° | 179.6° |
| C22 | C24 | C25 | C18 | 0.1° | 0.6° |
| C22 | C24 | C25 | H18 | 179.9° | 180.0° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C20 | C19 | C18 | C25 | 0.0° | 0.3° |
| C20 | C19 | C18 | N17 | 179.9° | 180.0° |
| C24 | C25 | C18 | C19 | 0.1° | 0.6° |
| C24 | C25 | C18 | H18 | 180.0° | 179.4° |
| C24 | C25 | C18 | N17 | 179.8° | 179.7° |
| C19 | C18 | C25 | N17 | 179.9° | 179.7° |
| C19 | C18 | N17 | C16 | 179.2° | 146.1° |
| C19 | C18 | N17 | H15 | 0.8° | 33.9° |
| C19 | C18 | C25 | H18 | 180.0° | 180.0° |
| C25 | C18 | N17 | C16 | 0.9° | 34.2° |
| C25 | C18 | N17 | H15 | 179.1° | 145.9° |
| C25 | C18 | C19 | H16 | 179.9° | 179.8° |
| C18 | C25 | C24 | H17 | 179.9° | 179.7° |
| C18 | N17 | C16 | H15 | 180.0° | 180.0° |
| C18 | N17 | C16 | N15 | 13.9° | 174.5° |
| C18 | N17 | C16 | N26 | 167.3° | 5.6° |
| N17 | C18 | C19 | H16 | 0.1° | 0.0° |
| N17 | C18 | C25 | H18 | 0.2° | 0.3° |
| C11 | C12 | C13 | H9 | 120.4° | 120.0° |
| C11 | C12 | C13 | H10 | 120.4° | 120.0° |
| C12 | C11 | C10 | H7 | 120.3° | 119.9° |
| C12 | C11 | C10 | H8 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 55.1° | 60.0° |
| C12 | C11 | C10 | C09 | 52.7° | 59.9° |
| C12 | C11 | C10 | H5 | 67.6° | 180.0° |
| C12 | C11 | C10 | H6 | 173.1° | 60.0° |
| C12 | C11 | H7 | H8 | 118.9° | 120.0° |
| C11 | C12 | H9 | H10 | 118.9° | 119.9° |
| C11 | C12 | C13 | H11 | 65.2° | 60.0° |
| C11 | C12 | C13 | H12 | 175.3° | 180.0° |
| C13 | C12 | C11 | C10 | 52.7° | 60.0° |
| C12 | C13 | C14 | H11 | 120.3° | 119.9° |
| C12 | C13 | C14 | H12 | 120.3° | 120.0° |
| C12 | C13 | C14 | C09 | 56.9° | 60.0° |
| C13 | C12 | C11 | H7 | 173.0° | 60.0° |
| C13 | C12 | C11 | H8 | 67.7° | 180.0° |
| C13 | C12 | H9 | H10 | 118.9° | 120.0° |
| C12 | C13 | H11 | H12 | 119.2° | 120.0° |
| C12 | C13 | C14 | H13 | 177.1° | 60.0° |
| C12 | C13 | C14 | H14 | 63.2° | 180.0° |
| C11 | C10 | C09 | H5 | 120.3° | 120.1° |
| C11 | C10 | C09 | H6 | 120.4° | 120.0° |
| C11 | C10 | C09 | C14 | 55.2° | 60.0° |
| C11 | C10 | C09 | N08 | 176.7° | 180.0° |
| C11 | C10 | C09 | H4 | 64.1° | 60.0° |
| C11 | C10 | H5 | H6 | 118.9° | 119.9° |
| C10 | C11 | H7 | H8 | 119.0° | 120.0° |
| C10 | C11 | C12 | H9 | 173.0° | 180.0° |
| C10 | C11 | C12 | H10 | 67.7° | 60.1° |
| C13 | C14 | C09 | C10 | 57.1° | 60.0° |
| C13 | C14 | C09 | H13 | 120.1° | 120.1° |
| C13 | C14 | C09 | H14 | 120.1° | 120.0° |
| C13 | C14 | C09 | N08 | 178.2° | 180.0° |
| C13 | C14 | C09 | H4 | 62.2° | 60.0° |
| C14 | C13 | C12 | H9 | 175.4° | 180.0° |
| C14 | C13 | C12 | H10 | 65.3° | 60.0° |
| C14 | C13 | H11 | H12 | 119.2° | 120.0° |
| C13 | C14 | H13 | H14 | 119.6° | 120.0° |
| N17 | C16 | N15 | N26 | 178.9° | 179.9° |
| N17 | C16 | N15 | C07 | 179.9° | 180.0° |
| N17 | C16 | N26 | C05 | 179.6° | 180.0° |
| C10 | C09 | C14 | N08 | 121.1° | 120.0° |
| C10 | C09 | C14 | H4 | 119.3° | 120.0° |
| C10 | C09 | N08 | H4 | 118.6° | 120.0° |
| C10 | C09 | N08 | C07 | 86.8° | 155.0° |
| C10 | C09 | N08 | H3 | 151.8° | 25.0° |
| C09 | C10 | H5 | H6 | 119.0° | 120.0° |
| C09 | C10 | C11 | H7 | 173.0° | 60.0° |
| C09 | C10 | C11 | H8 | 67.6° | 180.0° |
| C10 | C09 | C14 | H13 | 177.2° | 60.1° |
| C10 | C09 | C14 | H14 | 63.1° | 180.0° |
| C14 | C09 | N08 | H4 | 119.0° | 120.0° |
| C14 | C09 | N08 | C07 | 150.9° | 85.0° |
| C14 | C09 | N08 | H3 | 29.4° | 95.0° |
| C14 | C09 | C10 | H5 | 65.1° | 180.0° |
| C14 | C09 | C10 | H6 | 175.5° | 60.0° |
| C09 | C14 | C13 | H11 | 63.3° | 59.9° |
| C09 | C14 | C13 | H12 | 177.2° | 180.0° |
| C09 | C14 | H13 | H14 | 119.6° | 119.9° |
| C09 | N08 | C07 | N15 | 3.0° | 0.0° |
| C09 | N08 | C07 | H3 | 121.4° | 180.0° |
| C09 | N08 | C07 | C06 | 176.7° | 180.0° |
| N08 | C09 | C10 | H5 | 56.3° | 60.0° |
| N08 | C09 | C10 | H6 | 63.0° | 60.0° |
| N08 | C09 | C14 | H13 | 61.7° | 59.9° |
| N08 | C09 | C14 | H14 | 58.0° | 60.0° |
| C16 | N15 | C07 | N08 | 179.6° | 180.0° |
| C16 | N15 | C07 | C06 | 0.8° | 0.0° |
| N15 | C16 | N26 | C05 | 0.7° | 0.0° |
| N15 | C16 | N17 | H15 | 166.1° | 5.5° |
| C07 | N15 | C16 | N26 | 1.0° | 0.1° |
| N15 | C07 | N08 | C06 | 179.7° | 180.0° |
| N15 | C07 | C06 | C05 | 0.3° | 0.0° |
| N15 | C07 | C06 | C27 | 179.7° | 179.6° |
| N15 | C07 | N08 | H3 | 118.4° | 180.0° |
| C16 | N26 | C05 | C06 | 0.2° | 0.0° |
| C16 | N26 | C05 | C04 | 179.7° | 180.0° |
| N26 | C16 | N17 | H15 | 12.8° | 174.4° |
| N08 | C07 | C06 | C05 | 179.9° | 180.0° |
| N08 | C07 | C06 | C27 | 0.0° | 0.3° |
| C07 | N08 | C09 | H4 | 31.8° | 35.0° |
| C07 | C06 | C05 | N26 | 0.0° | 0.0° |
| C07 | C06 | C05 | C27 | 180.0° | 179.6° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C07 | C06 | C27 | C02 | 179.9° | 179.8° |
| C06 | C07 | N08 | H3 | 61.9° | 0.0° |
| C07 | C06 | C27 | H19 | 0.1° | 0.3° |
| N26 | C05 | C06 | C04 | 180.0° | 180.0° |
| N26 | C05 | C06 | C27 | 180.0° | 179.7° |
| N26 | C05 | C04 | C03 | 180.0° | 179.9° |
| N26 | C05 | C04 | H2 | 0.0° | 0.1° |
| C05 | C06 | C27 | C02 | 0.1° | 0.6° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C05 | C06 | C27 | H19 | 179.9° | 179.9° |
| C27 | C06 | C05 | C04 | 0.0° | 0.3° |
| C06 | C27 | C02 | H19 | 180.0° | 179.5° |
| C06 | C27 | C02 | C03 | 0.1° | 0.6° |
| C06 | C27 | C02 | BR1 | 180.0° | 179.7° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C27 | C02 | C03 | C04 | 0.1° | 0.4° |
| C27 | C02 | C03 | BR1 | 179.9° | 179.7° |
| C27 | C02 | C03 | H1 | 180.0° | 179.7° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | BR1 | 180.0° | 179.9° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C03 | C02 | C27 | H19 | 179.9° | 179.9° |
| BR1 | C02 | C03 | H1 | 0.0° | 0.0° |
| BR1 | C02 | C27 | H19 | 0.0° | 0.2° |
| H1 | C03 | C04 | H2 | 0.0° | 0.0° |
| H3 | N08 | C09 | H4 | 89.6° | 145.0° |
| H4 | C09 | C10 | H5 | 175.6° | 60.0° |
| H4 | C09 | C10 | H6 | 56.3° | 180.0° |
| H4 | C09 | C14 | H13 | 57.9° | 180.0° |
| H4 | C09 | C14 | H14 | 177.7° | 60.0° |
| H5 | C10 | C11 | H7 | 52.7° | 60.1° |
| H5 | C10 | C11 | H8 | 172.0° | 59.9° |
| H6 | C10 | C11 | H7 | 66.6° | 180.0° |
| H6 | C10 | C11 | H8 | 52.7° | 60.0° |
| H7 | C11 | C12 | H9 | 66.6° | 60.1° |
| H7 | C11 | C12 | H10 | 52.6° | 180.0° |
| H8 | C11 | C12 | H9 | 52.7° | 60.0° |
| H8 | C11 | C12 | H10 | 171.9° | 60.0° |
| H9 | C12 | C13 | H11 | 55.2° | 60.1° |
| H9 | C12 | C13 | H12 | 64.3° | 60.0° |
| H10 | C12 | C13 | H11 | 174.4° | 180.0° |
| H10 | C12 | C13 | H12 | 55.0° | 60.0° |
| H11 | C13 | C14 | H13 | 56.8° | 180.0° |
| H11 | C13 | C14 | H14 | 176.5° | 60.0° |
| H12 | C13 | C14 | H13 | 62.7° | 60.0° |
| H12 | C13 | C14 | H14 | 57.1° | 60.0° |
| H17 | C24 | C25 | H18 | 0.1° | 0.3° |
