A1BFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 1.21Å | |
| C1 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.8° | 120.0° |
| O1 | C1 | C2 | 118.1° | 120.0° |
| C1 | O1 | H16 | 109.5° | 117.0° |
| O2 | C1 | C2 | 119.1° | 120.0° |
| C1 | C2 | C3 | 115.5° | 109.5° |
| C1 | C2 | C6 | 110.2° | 109.5° |
| C1 | C2 | H1 | 106.7° | 109.2° |
| C2 | C3 | C4 | 112.0° | 109.3° |
| C3 | C2 | C6 | 110.4° | 109.3° |
| C3 | C2 | H1 | 106.7° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| C2 | C3 | H2 | 108.9° | 109.5° |
| C3 | C4 | C5 | 111.7° | 109.1° |
| C3 | C4 | H5 | 108.9° | 109.3° |
| C3 | C4 | H4 | 108.9° | 109.9° |
| C4 | C3 | H3 | 108.9° | 109.8° |
| C4 | C3 | H2 | 108.8° | 109.3° |
| C4 | C5 | N1 | 109.3° | 108.8° |
| C5 | C4 | H5 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.6° |
| C4 | C5 | H7 | 109.5° | 109.6° |
| C5 | N1 | C6 | 114.5° | 118.7° |
| C5 | N1 | C7 | 126.9° | 120.6° |
| N1 | C5 | H6 | 109.5° | 109.6° |
| N1 | C5 | H7 | 109.5° | 109.6° |
| C6 | N1 | C7 | 118.5° | 120.6° |
| N1 | C6 | C2 | 111.9° | 108.8° |
| N1 | C6 | H8 | 108.9° | 109.5° |
| N1 | C6 | H9 | 108.9° | 109.6° |
| N1 | C7 | O3 | 121.0° | 120.0° |
| N1 | C7 | C8 | 119.1° | 120.0° |
| O3 | C7 | C8 | 119.7° | 120.0° |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C7 | C8 | H10 | 108.7° | 109.5° |
| C7 | C8 | H11 | 108.7° | 109.5° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C8 | C9 | C14 | 121.0° | 120.0° |
| C9 | C8 | H10 | 108.7° | 109.5° |
| C9 | C8 | H11 | 108.7° | 109.5° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C10 | C9 | C14 | 118.2° | 120.0° |
| C9 | C10 | H12 | 119.4° | 120.0° |
| C10 | C11 | C12 | 118.1° | 120.0° |
| C11 | C10 | H12 | 119.4° | 120.0° |
| C10 | C11 | H13 | 121.0° | 120.0° |
| C11 | C12 | F1 | 118.7° | 120.0° |
| C11 | C12 | C13 | 123.3° | 120.0° |
| C12 | C11 | H13 | 121.0° | 120.0° |
| F1 | C12 | C13 | 118.0° | 120.0° |
| C12 | C13 | C14 | 117.7° | 120.0° |
| C12 | C13 | H14 | 121.1° | 120.0° |
| C13 | C14 | C9 | 121.5° | 120.0° |
| C14 | C13 | H14 | 121.1° | 120.0° |
| C13 | C14 | H15 | 119.2° | 120.0° |
| C2 | C6 | H8 | 108.8° | 109.6° |
| C2 | C6 | H9 | 108.8° | 109.7° |
| C6 | C2 | H1 | 106.8° | 109.8° |
| C9 | C14 | H15 | 119.2° | 119.9° |
| H5 | C4 | H4 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.6° |
| H8 | C6 | H9 | 109.4° | 109.6° |
| H10 | C8 | H11 | 109.4° | 109.4° |
| H3 | C3 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 178.6° | 180.0° |
| O1 | C1 | C2 | C3 | 159.1° | 180.0° |
| O1 | C1 | C2 | C6 | 33.1° | 60.2° |
| O1 | C1 | C2 | H1 | 82.5° | 60.1° |
| O2 | C1 | C2 | C3 | 22.3° | 0.0° |
| O2 | C1 | C2 | C6 | 148.3° | 119.8° |
| O2 | C1 | C2 | H1 | 96.2° | 119.9° |
| O2 | C1 | O1 | H16 | 0.0° | 0.0° |
| C1 | C2 | C3 | C6 | 125.9° | 119.9° |
| C1 | C2 | C3 | H1 | 118.4° | 119.7° |
| C1 | C2 | C3 | C4 | 177.0° | 178.4° |
| C1 | C2 | C6 | N1 | 169.2° | 174.6° |
| C1 | C2 | C6 | H1 | 115.5° | 119.9° |
| C1 | C2 | C6 | H8 | 70.5° | 65.7° |
| C1 | C2 | C6 | H9 | 48.8° | 54.7° |
| C1 | C2 | C3 | H3 | 56.6° | 61.3° |
| C1 | C2 | C3 | H2 | 62.7° | 58.7° |
| C2 | C1 | O1 | H16 | 178.6° | 180.0° |
| C2 | C3 | C4 | H3 | 120.4° | 120.1° |
| C2 | C3 | C4 | H2 | 120.4° | 119.8° |
| C2 | C3 | C4 | C5 | 13.2° | 61.8° |
| C3 | C2 | C6 | N1 | 40.3° | 54.6° |
| C3 | C2 | C6 | H1 | 115.6° | 120.1° |
| C2 | C3 | C4 | H5 | 107.2° | 178.4° |
| C2 | C3 | C4 | H4 | 133.5° | 58.2° |
| C3 | C2 | C6 | H8 | 160.7° | 174.4° |
| C3 | C2 | C6 | H9 | 80.1° | 65.2° |
| C2 | C3 | H3 | H2 | 118.9° | 120.0° |
| C3 | C4 | C5 | H5 | 120.3° | 119.6° |
| C3 | C4 | C5 | H4 | 120.3° | 120.3° |
| C3 | C4 | C5 | N1 | 45.1° | 55.0° |
| C4 | C3 | C2 | C6 | 57.1° | 61.7° |
| C3 | C4 | H5 | H4 | 119.0° | 120.5° |
| C3 | C4 | C5 | H6 | 74.9° | 64.8° |
| C3 | C4 | C5 | H7 | 165.1° | 174.8° |
| C4 | C3 | C2 | H1 | 58.5° | 58.7° |
| C4 | C3 | H3 | H2 | 118.8° | 120.0° |
| C4 | C5 | N1 | H6 | 120.0° | 119.8° |
| C4 | C5 | N1 | H7 | 120.0° | 119.8° |
| C4 | C5 | N1 | C6 | 64.9° | 53.6° |
| C4 | C5 | N1 | C7 | 112.4° | 126.1° |
| C5 | C4 | H5 | H4 | 119.0° | 120.1° |
| C4 | C5 | H6 | H7 | 120.1° | 120.3° |
| C5 | C4 | C3 | H3 | 133.5° | 58.2° |
| C5 | C4 | C3 | H2 | 107.2° | 178.4° |
| C5 | N1 | C6 | C7 | 177.5° | 179.7° |
| C5 | N1 | C7 | O3 | 177.6° | 179.7° |
| C5 | N1 | C7 | C8 | 7.8° | 0.3° |
| C5 | N1 | C6 | C2 | 19.5° | 53.3° |
| N1 | C5 | C4 | H5 | 165.4° | 174.6° |
| N1 | C5 | C4 | H4 | 75.2° | 65.3° |
| N1 | C5 | H6 | H7 | 120.1° | 120.4° |
| C5 | N1 | C6 | H8 | 100.9° | 173.2° |
| C5 | N1 | C6 | H9 | 139.9° | 66.6° |
| C6 | N1 | C7 | O3 | 5.2° | 0.0° |
| C6 | N1 | C7 | C8 | 169.4° | 180.0° |
| N1 | C6 | C2 | H8 | 120.4° | 119.8° |
| N1 | C6 | C2 | H9 | 120.4° | 119.9° |
| C6 | N1 | C5 | H6 | 55.1° | 66.2° |
| C6 | N1 | C5 | H7 | 175.2° | 173.4° |
| N1 | C6 | H8 | H9 | 118.9° | 120.2° |
| N1 | C6 | C2 | H1 | 75.4° | 65.5° |
| N1 | C7 | O3 | C8 | 174.6° | 179.9° |
| N1 | C7 | C8 | C9 | 67.2° | 180.0° |
| C7 | N1 | C6 | C2 | 158.1° | 126.4° |
| C7 | N1 | C5 | H6 | 127.6° | 114.1° |
| C7 | N1 | C5 | H7 | 7.6° | 6.3° |
| C7 | N1 | C6 | H8 | 81.6° | 6.5° |
| C7 | N1 | C6 | H9 | 37.7° | 113.7° |
| N1 | C7 | C8 | H10 | 172.4° | 60.0° |
| N1 | C7 | C8 | H11 | 53.3° | 60.0° |
| O3 | C7 | C8 | C9 | 107.6° | 0.1° |
| O3 | C7 | C8 | H10 | 12.9° | 120.0° |
| O3 | C7 | C8 | H11 | 131.9° | 120.1° |
| C7 | C8 | C9 | H10 | 120.5° | 120.0° |
| C7 | C8 | C9 | H11 | 120.5° | 120.0° |
| C7 | C8 | C9 | C10 | 50.9° | 90.0° |
| C7 | C8 | C9 | C14 | 126.7° | 90.0° |
| C7 | C8 | H10 | H11 | 118.5° | 120.0° |
| C8 | C9 | C10 | C14 | 177.6° | 180.0° |
| C8 | C9 | C10 | C11 | 178.9° | 180.0° |
| C8 | C9 | C14 | C13 | 179.6° | 179.4° |
| C9 | C8 | H10 | H11 | 118.5° | 120.0° |
| C8 | C9 | C10 | H12 | 1.1° | 0.3° |
| C8 | C9 | C14 | H15 | 0.3° | 0.5° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C14 | C13 | 2.0° | 0.6° |
| C10 | C9 | C8 | H10 | 69.6° | 30.0° |
| C10 | C9 | C8 | H11 | 171.4° | 150.0° |
| C9 | C10 | C11 | H13 | 179.8° | 179.8° |
| C10 | C9 | C14 | H15 | 178.0° | 179.5° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | F1 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C9 | C14 | 1.3° | 0.0° |
| C11 | C12 | F1 | C13 | 178.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.6° |
| C12 | C11 | C10 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 179.7° | 179.8° |
| F1 | C12 | C13 | C14 | 179.1° | 179.4° |
| F1 | C12 | C13 | H14 | 0.9° | 0.2° |
| F1 | C12 | C11 | H13 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 1.2° | 0.9° |
| C13 | C12 | C11 | H13 | 179.0° | 180.0° |
| C12 | C13 | C14 | H15 | 178.8° | 179.2° |
| C13 | C14 | C9 | H15 | 180.0° | 179.9° |
| C2 | C6 | H8 | H9 | 118.9° | 120.5° |
| C6 | C2 | C3 | H3 | 177.5° | 58.6° |
| C6 | C2 | C3 | H2 | 63.3° | 178.6° |
| C14 | C9 | C8 | H10 | 112.8° | 149.9° |
| C14 | C9 | C8 | H11 | 6.2° | 30.0° |
| C14 | C9 | C10 | H12 | 178.7° | 179.7° |
| C9 | C14 | C13 | H14 | 178.8° | 179.9° |
| H5 | C4 | C5 | H6 | 45.5° | 54.8° |
| H5 | C4 | C5 | H7 | 74.6° | 65.6° |
| H5 | C4 | C3 | H3 | 13.2° | 61.5° |
| H5 | C4 | C3 | H2 | 132.4° | 58.6° |
| H4 | C4 | C5 | H6 | 164.8° | 174.8° |
| H4 | C4 | C5 | H7 | 44.7° | 54.5° |
| H4 | C4 | C3 | H3 | 106.1° | 178.3° |
| H4 | C4 | C3 | H2 | 13.1° | 61.6° |
| H8 | C6 | C2 | H1 | 45.0° | 54.3° |
| H9 | C6 | C2 | H1 | 164.2° | 174.6° |
| H12 | C10 | C11 | H13 | 0.2° | 0.0° |
| H14 | C13 | C14 | H15 | 1.3° | 0.0° |
| H1 | C2 | C3 | H3 | 61.9° | 179.0° |
| H1 | C2 | C3 | H2 | 178.9° | 61.1° |
