NFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | C11 | sing | 1.36Å | 1.36Å | |
| C2 | F | sing | 1.40Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N1 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | O11 | sing | 1.22Å | 1.22Å | |
| N1 | O12 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | N2 | sing | 1.48Å | 1.44Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | O21 | sing | 1.22Å | 1.23Å | |
| N2 | O22 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 106.0° | 109.3° |
| O1 | C1 | O5 | 110.4° | 109.4° |
| O1 | C1 | H1 | 112.1° | 109.4° |
| C1 | O1 | C11 | 120.3° | 106.8° |
| C2 | C1 | O5 | 111.9° | 109.8° |
| C2 | C1 | H1 | 110.4° | 109.5° |
| C1 | C2 | F | 109.9° | 109.6° |
| C1 | C2 | C3 | 109.8° | 109.0° |
| C1 | C2 | H2 | 109.5° | 109.6° |
| O5 | C1 | H1 | 106.1° | 109.4° |
| C1 | O5 | C5 | 111.5° | 107.6° |
| O1 | C11 | C12 | 117.3° | 120.0° |
| O1 | C11 | C16 | 124.4° | 120.0° |
| F | C2 | C3 | 111.2° | 109.6° |
| F | C2 | H2 | 108.1° | 109.6° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | O3 | 108.5° | 109.6° |
| C2 | C3 | C4 | 110.7° | 108.6° |
| C2 | C3 | H3 | 109.5° | 109.6° |
| O3 | C3 | C4 | 109.9° | 109.8° |
| O3 | C3 | H3 | 110.2° | 109.6° |
| C3 | O3 | HO3 | 108.5° | 106.8° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| C3 | C4 | O4 | 108.3° | 109.6° |
| C3 | C4 | C5 | 111.2° | 109.0° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| O4 | C4 | C5 | 109.3° | 109.6° |
| O4 | C4 | H4 | 110.9° | 109.5° |
| C4 | O4 | HO4 | 108.3° | 106.8° |
| C5 | C4 | H4 | 108.1° | 109.6° |
| C4 | C5 | C6 | 111.0° | 109.4° |
| C4 | C5 | O5 | 109.1° | 109.8° |
| C4 | C5 | H5 | 107.8° | 109.4° |
| C6 | C5 | O5 | 106.7° | 109.5° |
| C6 | C5 | H5 | 110.2° | 109.4° |
| C5 | C6 | O6 | 112.6° | 109.5° |
| C5 | C6 | H61 | 111.1° | 109.5° |
| C5 | C6 | H62 | 111.1° | 109.5° |
| O5 | C5 | H5 | 112.1° | 109.4° |
| O6 | C6 | H61 | 111.1° | 109.4° |
| O6 | C6 | H62 | 111.1° | 109.5° |
| C6 | O6 | HO6 | 112.6° | 106.8° |
| H61 | C6 | H62 | 99.3° | 109.5° |
| C12 | C11 | C16 | 118.2° | 119.9° |
| C11 | C12 | N1 | 121.5° | 120.0° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C16 | C15 | 120.2° | 119.9° |
| C11 | C16 | H16 | 119.8° | 120.1° |
| N1 | C12 | C13 | 117.5° | 120.0° |
| C12 | N1 | O11 | 119.7° | 120.0° |
| C12 | N1 | O12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| O11 | N1 | O12 | 120.4° | 120.0° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | N2 | 126.1° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| N2 | C14 | C15 | 114.0° | 119.9° |
| C14 | N2 | O21 | 120.2° | 120.1° |
| C14 | N2 | O22 | 118.9° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.1° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| O21 | N2 | O22 | 120.9° | 120.0° |
| C16 | C15 | H15 | 119.5° | 119.9° |
| C15 | C16 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 120.4° | 120.1° |
| O1 | C1 | C2 | H1 | 121.6° | 119.9° |
| O1 | C1 | O5 | H1 | 121.7° | 119.8° |
| O1 | C1 | C2 | F | 60.1° | 58.7° |
| O1 | C1 | C2 | C3 | 177.3° | 178.7° |
| O1 | C1 | C2 | H2 | 58.6° | 61.5° |
| O1 | C1 | O5 | C5 | 179.6° | 172.4° |
| C1 | O1 | C11 | C12 | 177.5° | 179.7° |
| C1 | O1 | C11 | C16 | 2.7° | 0.0° |
| C2 | C1 | O5 | H1 | 120.5° | 120.1° |
| C2 | C1 | O1 | C11 | 164.5° | 174.7° |
| C1 | C2 | F | C3 | 121.9° | 119.6° |
| C1 | C2 | F | H2 | 119.5° | 120.2° |
| C1 | C2 | C3 | H2 | 119.5° | 119.8° |
| C1 | C2 | C3 | O3 | 172.2° | 173.7° |
| C1 | C2 | C3 | C4 | 51.5° | 53.7° |
| C1 | C2 | C3 | H3 | 67.5° | 66.0° |
| C2 | C1 | O5 | C5 | 62.6° | 67.6° |
| O5 | C1 | O1 | C11 | 74.1° | 65.0° |
| O5 | C1 | C2 | F | 179.6° | 178.8° |
| O5 | C1 | C2 | C3 | 56.9° | 61.2° |
| O5 | C1 | C2 | H2 | 61.8° | 58.6° |
| C1 | O5 | C5 | C4 | 60.8° | 67.6° |
| C1 | O5 | C5 | C6 | 179.1° | 172.3° |
| C1 | O5 | C5 | H5 | 58.5° | 52.4° |
| H1 | C1 | O1 | C11 | 43.9° | 54.8° |
| H1 | C1 | C2 | F | 61.6° | 61.1° |
| H1 | C1 | C2 | C3 | 61.1° | 58.8° |
| H1 | C1 | C2 | H2 | 179.8° | 178.6° |
| H1 | C1 | O5 | C5 | 58.0° | 52.5° |
| O1 | C11 | C12 | C16 | 179.7° | 179.7° |
| O1 | C11 | C12 | N1 | 0.1° | 0.3° |
| O1 | C11 | C12 | C13 | 180.0° | 179.7° |
| O1 | C11 | C16 | C15 | 179.9° | 180.0° |
| O1 | C11 | C16 | H16 | 0.1° | 0.0° |
| F | C2 | C3 | H2 | 118.6° | 120.2° |
| F | C2 | C3 | O3 | 65.9° | 66.4° |
| F | C2 | C3 | C4 | 173.5° | 173.7° |
| F | C2 | C3 | H3 | 54.4° | 53.9° |
| C2 | C3 | O3 | C4 | 121.1° | 119.2° |
| C2 | C3 | O3 | H3 | 119.9° | 120.3° |
| C2 | C3 | C4 | H3 | 119.9° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 172.4° | 173.7° |
| C2 | C3 | C4 | C5 | 52.3° | 53.8° |
| C2 | C3 | C4 | H4 | 66.8° | 66.1° |
| H2 | C2 | C3 | O3 | 52.6° | 53.8° |
| H2 | C2 | C3 | C4 | 68.0° | 66.1° |
| H2 | C2 | C3 | H3 | 173.0° | 174.1° |
| O3 | C3 | C4 | H3 | 120.3° | 120.4° |
| O3 | C3 | C4 | O4 | 67.7° | 66.5° |
| O3 | C3 | C4 | C5 | 172.1° | 173.6° |
| O3 | C3 | C4 | H4 | 53.1° | 53.7° |
| C4 | C3 | O3 | HO3 | 58.9° | 179.2° |
| C3 | C4 | O4 | C5 | 121.3° | 119.6° |
| C3 | C4 | O4 | H4 | 119.7° | 120.2° |
| C3 | C4 | C5 | H4 | 119.7° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 173.2° | 178.6° |
| C3 | C4 | C5 | O5 | 55.9° | 61.3° |
| C3 | C4 | C5 | H5 | 66.1° | 58.8° |
| H3 | C3 | O3 | HO3 | 60.1° | 60.3° |
| H3 | C3 | C4 | O4 | 52.6° | 53.9° |
| H3 | C3 | C4 | C5 | 67.5° | 66.0° |
| H3 | C3 | C4 | H4 | 173.4° | 174.1° |
| O4 | C4 | C5 | H4 | 120.8° | 120.2° |
| O4 | C4 | C5 | C6 | 67.3° | 58.7° |
| O4 | C4 | C5 | O5 | 175.4° | 178.8° |
| O4 | C4 | C5 | H5 | 53.4° | 61.1° |
| C5 | C4 | O4 | HO4 | 58.7° | 179.5° |
| C4 | C5 | C6 | O5 | 118.8° | 120.3° |
| C4 | C5 | C6 | H5 | 119.3° | 119.8° |
| C4 | C5 | O5 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | O6 | 179.5° | 174.8° |
| C4 | C5 | C6 | H61 | 54.2° | 54.8° |
| C4 | C5 | C6 | H62 | 55.2° | 65.2° |
| H4 | C4 | O4 | HO4 | 60.4° | 60.2° |
| H4 | C4 | C5 | C6 | 53.5° | 61.5° |
| H4 | C4 | C5 | O5 | 63.8° | 58.6° |
| H4 | C4 | C5 | H5 | 174.2° | 178.7° |
| C6 | C5 | O5 | H5 | 120.7° | 119.9° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 61.7° | 64.9° |
| O5 | C5 | C6 | H61 | 173.0° | 175.2° |
| O5 | C5 | C6 | H62 | 63.6° | 55.2° |
| H5 | C5 | C6 | O6 | 60.2° | 55.0° |
| H5 | C5 | C6 | H61 | 65.1° | 64.9° |
| H5 | C5 | C6 | H62 | 174.5° | 175.1° |
| O6 | C6 | H61 | H62 | 116.9° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
| C11 | C12 | N1 | C13 | 179.9° | 179.4° |
| C11 | C12 | N1 | O11 | 24.9° | 179.4° |
| C11 | C12 | N1 | O12 | 155.4° | 0.6° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | H16 | 179.8° | 179.7° |
| C16 | C11 | C12 | N1 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.6° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | N1 | O11 | O12 | 179.7° | 180.0° |
| N1 | C12 | C13 | C14 | 180.0° | 180.0° |
| N1 | C12 | C13 | H13 | 0.0° | 0.3° |
| C13 | C12 | N1 | O11 | 155.0° | 0.0° |
| C13 | C12 | N1 | O12 | 24.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | N2 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C14 | N2 | C15 | 179.9° | 180.0° |
| C13 | C14 | N2 | O21 | 160.4° | 180.0° |
| C13 | C14 | N2 | O22 | 20.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | N2 | 0.0° | 0.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| C14 | N2 | O21 | O22 | 178.9° | 180.0° |
| N2 | C14 | C15 | C16 | 180.0° | 180.0° |
| N2 | C14 | C15 | H15 | 0.0° | 0.0° |
| C15 | C14 | N2 | O21 | 19.5° | 0.0° |
| C15 | C14 | N2 | O22 | 159.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
