A1BBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C6 | sing | 1.40Å | 1.32Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | F3 | sing | 1.40Å | 1.32Å | |
| C6 | C5 | sing | 1.53Å | 1.59Å | |
| C6 | F1 | sing | 1.40Å | 1.34Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C7 | C1 | sing | 1.53Å | 1.54Å | |
| C8 | C1 | sing | 1.53Å | 1.58Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| N1 | C9 | sing | 1.38Å | 1.40Å | |
| C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.37Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C6 | F3 | 106.0° | 109.5° |
| F2 | C6 | C5 | 112.6° | 109.4° |
| F2 | C6 | F1 | 107.0° | 109.4° |
| C3 | C4 | C5 | 108.9° | 109.4° |
| C4 | C3 | C2 | 112.0° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.4° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | H8 | 109.6° | 109.5° |
| C3 | C4 | H7 | 109.6° | 109.5° |
| C4 | C5 | C6 | 109.1° | 109.4° |
| C4 | C5 | C7 | 110.0° | 109.4° |
| C5 | C4 | H8 | 109.6° | 109.4° |
| C5 | C4 | H7 | 109.6° | 109.5° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C3 | C2 | C1 | 114.4° | 109.4° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C3 | C2 | H3 | 108.2° | 109.5° |
| F3 | C6 | C5 | 113.3° | 109.5° |
| F3 | C6 | F1 | 105.4° | 109.5° |
| C5 | C6 | F1 | 112.0° | 109.5° |
| C6 | C5 | C7 | 110.1° | 109.5° |
| C6 | C5 | H1 | 108.6° | 109.5° |
| C5 | C7 | C1 | 111.7° | 109.5° |
| C7 | C5 | H1 | 109.6° | 109.5° |
| C5 | C7 | H9 | 108.9° | 109.5° |
| C5 | C7 | H10 | 108.9° | 109.4° |
| C2 | C1 | C7 | 110.2° | 109.5° |
| C2 | C1 | C8 | 110.3° | 109.5° |
| C2 | C1 | O1 | 111.3° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H3 | 108.2° | 109.5° |
| C7 | C1 | C8 | 109.8° | 109.5° |
| C7 | C1 | O1 | 106.4° | 109.4° |
| C1 | C7 | H9 | 108.9° | 109.5° |
| C1 | C7 | H10 | 108.9° | 109.5° |
| C1 | C8 | N1 | 117.2° | 109.5° |
| C8 | C1 | O1 | 108.8° | 109.5° |
| C1 | C8 | H11 | 107.5° | 109.5° |
| C1 | C8 | H12 | 107.5° | 109.5° |
| C8 | N1 | C9 | 122.6° | 120.0° |
| N1 | C8 | H11 | 107.5° | 109.4° |
| N1 | C8 | H12 | 107.5° | 109.4° |
| C8 | N1 | H13 | 106.1° | 119.9° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| N1 | C9 | C10 | 125.2° | 120.8° |
| N1 | C9 | N4 | 115.9° | 120.8° |
| C9 | N1 | H13 | 106.1° | 120.0° |
| C10 | C9 | N4 | 118.9° | 118.4° |
| C9 | C10 | C11 | 139.1° | 135.1° |
| C9 | C10 | C13 | 116.3° | 118.6° |
| C9 | N4 | C14 | 118.4° | 121.0° |
| C10 | C11 | C12 | 107.7° | 106.8° |
| C11 | C10 | C13 | 104.5° | 106.3° |
| C10 | C11 | H14 | 126.1° | 126.6° |
| C11 | C12 | N2 | 110.3° | 109.8° |
| C11 | C12 | H15 | 124.9° | 125.1° |
| C12 | C11 | H14 | 126.2° | 126.6° |
| C10 | C13 | N2 | 110.7° | 107.1° |
| C10 | C13 | N3 | 124.6° | 118.6° |
| N4 | C14 | N3 | 127.9° | 122.7° |
| N4 | C14 | H17 | 116.0° | 118.6° |
| C12 | N2 | C13 | 106.8° | 110.0° |
| C12 | N2 | H16 | 126.6° | 124.9° |
| N2 | C12 | H15 | 124.9° | 125.1° |
| N2 | C13 | N3 | 124.7° | 134.3° |
| C13 | N2 | H16 | 126.6° | 125.0° |
| C13 | N3 | C14 | 113.8° | 120.7° |
| N3 | C14 | H17 | 116.1° | 118.6° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C6 | C5 | C4 | 68.1° | 60.1° |
| F2 | C6 | F3 | C5 | 123.9° | 120.0° |
| F2 | C6 | F3 | F1 | 113.3° | 120.0° |
| F2 | C6 | C5 | F1 | 120.7° | 119.9° |
| F2 | C6 | C5 | C7 | 171.1° | 180.0° |
| F2 | C6 | C5 | H1 | 51.1° | 60.0° |
| C3 | C4 | C5 | H8 | 119.9° | 120.0° |
| C3 | C4 | C5 | H7 | 119.9° | 120.0° |
| C4 | C3 | C2 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | H6 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 175.6° | 180.0° |
| C3 | C4 | C5 | C7 | 63.5° | 60.0° |
| C4 | C3 | C2 | C1 | 49.1° | 60.0° |
| C4 | C3 | H5 | H6 | 118.9° | 120.0° |
| C4 | C3 | C2 | H4 | 71.7° | 60.0° |
| C4 | C3 | C2 | H3 | 169.8° | 180.0° |
| C3 | C4 | H8 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | H1 | 56.9° | 60.0° |
| C5 | C4 | C3 | C2 | 56.6° | 60.0° |
| C4 | C5 | C6 | F3 | 52.1° | 60.0° |
| C4 | C5 | C6 | C7 | 120.8° | 119.9° |
| C4 | C5 | C6 | H1 | 119.2° | 120.0° |
| C4 | C5 | C6 | F1 | 171.2° | 180.0° |
| C4 | C5 | C7 | H1 | 120.4° | 120.0° |
| C4 | C5 | C7 | C1 | 62.5° | 60.1° |
| C5 | C4 | C3 | H5 | 177.0° | 60.0° |
| C5 | C4 | C3 | H6 | 63.8° | 179.9° |
| C5 | C4 | H8 | H7 | 120.3° | 120.0° |
| C4 | C5 | C7 | H9 | 177.2° | 60.0° |
| C4 | C5 | C7 | H10 | 57.9° | 180.0° |
| C3 | C2 | C1 | H4 | 120.7° | 120.0° |
| C3 | C2 | C1 | H3 | 120.7° | 120.0° |
| C3 | C2 | C1 | C7 | 45.6° | 60.0° |
| C3 | C2 | C1 | C8 | 75.7° | 60.0° |
| C3 | C2 | C1 | O1 | 163.4° | 180.0° |
| C2 | C3 | H5 | H6 | 118.8° | 120.0° |
| C3 | C2 | H4 | H3 | 117.7° | 120.0° |
| C2 | C3 | C4 | H8 | 176.5° | 180.0° |
| C2 | C3 | C4 | H7 | 63.3° | 60.0° |
| F3 | C6 | C5 | F1 | 119.1° | 120.0° |
| F3 | C6 | C5 | C7 | 68.7° | 60.0° |
| F3 | C6 | C5 | H1 | 171.3° | 180.0° |
| C6 | C5 | C7 | H1 | 119.4° | 120.1° |
| C6 | C5 | C7 | C1 | 177.3° | 180.0° |
| C6 | C5 | C4 | H8 | 55.7° | 60.0° |
| C6 | C5 | C4 | H7 | 64.5° | 60.0° |
| C6 | C5 | C7 | H9 | 56.9° | 59.9° |
| C6 | C5 | C7 | H10 | 62.4° | 60.0° |
| F1 | C6 | C5 | C7 | 50.4° | 60.1° |
| F1 | C6 | C5 | H1 | 69.6° | 60.0° |
| C5 | C7 | C1 | C2 | 52.0° | 60.1° |
| C5 | C7 | C1 | H9 | 120.4° | 120.1° |
| C5 | C7 | C1 | H10 | 120.4° | 119.9° |
| C5 | C7 | C1 | C8 | 69.7° | 59.9° |
| C5 | C7 | C1 | O1 | 172.7° | 180.0° |
| C7 | C5 | C4 | H8 | 176.6° | 180.0° |
| C7 | C5 | C4 | H7 | 56.4° | 60.0° |
| C5 | C7 | H9 | H10 | 119.0° | 120.0° |
| C2 | C1 | C7 | C8 | 121.7° | 120.0° |
| C2 | C1 | C7 | O1 | 120.8° | 120.0° |
| C2 | C1 | C8 | O1 | 122.4° | 120.0° |
| C2 | C1 | C8 | N1 | 161.8° | 55.0° |
| C1 | C2 | C3 | H5 | 169.4° | 60.0° |
| C1 | C2 | C3 | H6 | 71.3° | 180.0° |
| C1 | C2 | H4 | H3 | 117.8° | 120.0° |
| C2 | C1 | C7 | H9 | 172.3° | 60.0° |
| C2 | C1 | C7 | H10 | 68.4° | 180.0° |
| C2 | C1 | C8 | H11 | 77.1° | 65.0° |
| C2 | C1 | C8 | H12 | 40.7° | 175.0° |
| C2 | C1 | O1 | H2 | 180.0° | 60.0° |
| C7 | C1 | C8 | O1 | 116.0° | 120.0° |
| C7 | C1 | C8 | N1 | 40.2° | 175.0° |
| C7 | C1 | C2 | H4 | 75.1° | 60.0° |
| C7 | C1 | C2 | H3 | 166.3° | 180.0° |
| C1 | C7 | C5 | H1 | 57.9° | 59.9° |
| C1 | C7 | H9 | H10 | 119.0° | 120.0° |
| C7 | C1 | C8 | H11 | 161.3° | 55.0° |
| C7 | C1 | C8 | H12 | 80.9° | 65.0° |
| C7 | C1 | O1 | H2 | 59.9° | 179.9° |
| C1 | C8 | N1 | H11 | 121.1° | 120.0° |
| C1 | C8 | N1 | H12 | 121.1° | 120.0° |
| C1 | C8 | N1 | C9 | 76.1° | 180.0° |
| C8 | C1 | C2 | H4 | 163.6° | 180.0° |
| C8 | C1 | C2 | H3 | 45.0° | 60.0° |
| C8 | C1 | C7 | H9 | 50.6° | 180.0° |
| C8 | C1 | C7 | H10 | 169.9° | 60.0° |
| C1 | C8 | H11 | H12 | 116.5° | 120.1° |
| C1 | C8 | N1 | H13 | 162.1° | 0.0° |
| C8 | C1 | O1 | H2 | 58.3° | 60.0° |
| N1 | C8 | C1 | O1 | 75.8° | 65.0° |
| C8 | N1 | C9 | H13 | 121.8° | 180.0° |
| C8 | N1 | C9 | C10 | 173.7° | 180.0° |
| C8 | N1 | C9 | N4 | 5.5° | 0.8° |
| N1 | C8 | H11 | H12 | 116.5° | 119.9° |
| O1 | C1 | C2 | H4 | 42.7° | 60.0° |
| O1 | C1 | C2 | H3 | 75.9° | 60.0° |
| O1 | C1 | C7 | H9 | 66.9° | 60.0° |
| O1 | C1 | C7 | H10 | 52.4° | 60.0° |
| O1 | C1 | C8 | H11 | 45.3° | 175.0° |
| O1 | C1 | C8 | H12 | 163.1° | 54.9° |
| N1 | C9 | C10 | N4 | 179.2° | 179.3° |
| N1 | C9 | C10 | C11 | 0.0° | 0.5° |
| N1 | C9 | C10 | C13 | 179.5° | 180.0° |
| N1 | C9 | N4 | C14 | 179.9° | 180.0° |
| C9 | N1 | C8 | H11 | 45.0° | 60.0° |
| C9 | N1 | C8 | H12 | 162.7° | 60.0° |
| C9 | C10 | C11 | C13 | 179.6° | 179.5° |
| C9 | C10 | C11 | C12 | 179.6° | 179.8° |
| C10 | C9 | N4 | C14 | 0.6° | 0.8° |
| C9 | C10 | C13 | N2 | 179.8° | 180.0° |
| C9 | C10 | C13 | N3 | 0.5° | 0.4° |
| C9 | C10 | C11 | H14 | 0.4° | 0.4° |
| C10 | C9 | N1 | H13 | 51.9° | 0.0° |
| N4 | C9 | C10 | C11 | 179.3° | 179.7° |
| N4 | C9 | C10 | C13 | 0.3° | 0.8° |
| C9 | N4 | C14 | N3 | 0.1° | 0.4° |
| C9 | N4 | C14 | H17 | 179.9° | 179.6° |
| N4 | C9 | N1 | H13 | 127.3° | 179.2° |
| C10 | C11 | C12 | H14 | 180.0° | 179.8° |
| C10 | C11 | C12 | N2 | 1.2° | 0.0° |
| C11 | C10 | C13 | N2 | 0.1° | 0.4° |
| C11 | C10 | C13 | N3 | 179.8° | 180.0° |
| C10 | C11 | C12 | H15 | 178.7° | 180.0° |
| C12 | C11 | C10 | C13 | 0.8° | 0.2° |
| C11 | C12 | N2 | H15 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 1.2° | 0.3° |
| C11 | C12 | N2 | H16 | 178.8° | 180.0° |
| C10 | C13 | N2 | C12 | 0.6° | 0.4° |
| C10 | C13 | N2 | N3 | 179.7° | 179.5° |
| C10 | C13 | N3 | C14 | 0.9° | 0.0° |
| C10 | C13 | N2 | H16 | 179.4° | 179.8° |
| C13 | C10 | C11 | H14 | 179.2° | 180.0° |
| N4 | C14 | N3 | C13 | 0.6° | 0.0° |
| N4 | C14 | N3 | H17 | 180.0° | 180.0° |
| C12 | N2 | C13 | H16 | 180.0° | 179.8° |
| C12 | N2 | C13 | N3 | 179.1° | 179.9° |
| N2 | C12 | C11 | H14 | 178.8° | 179.8° |
| N2 | C13 | N3 | C14 | 179.4° | 179.5° |
| C13 | N2 | C12 | H15 | 178.8° | 179.8° |
| N3 | C13 | N2 | H16 | 0.9° | 0.3° |
| C13 | N3 | C14 | H17 | 179.4° | 180.0° |
| H16 | N2 | C12 | H15 | 1.2° | 0.0° |
| H5 | C3 | C2 | H4 | 48.7° | 180.0° |
| H5 | C3 | C2 | H3 | 69.9° | 60.0° |
| H5 | C3 | C4 | H8 | 63.1° | 60.0° |
| H5 | C3 | C4 | H7 | 57.1° | 180.0° |
| H6 | C3 | C2 | H4 | 167.9° | 60.1° |
| H6 | C3 | C2 | H3 | 49.4° | 60.0° |
| H6 | C3 | C4 | H8 | 56.1° | 60.0° |
| H6 | C3 | C4 | H7 | 176.3° | 60.1° |
| H15 | C12 | C11 | H14 | 1.2° | 0.2° |
| H8 | C4 | C5 | H1 | 62.9° | 60.0° |
| H7 | C4 | C5 | H1 | 176.8° | NaN° |
| H1 | C5 | C7 | H9 | 62.4° | 180.0° |
| H1 | C5 | C7 | H10 | 178.3° | 60.0° |
| H11 | C8 | N1 | H13 | 76.8° | 120.0° |
| H12 | C8 | N1 | H13 | 40.9° | 120.0° |
