BPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C1A | sing | 1.51Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.09Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.09Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | H8 | sing | 1.09Å | 1.09Å | |
| C7 | C6A | sing | 1.51Å | 1.52Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | H7 | sing | 1.09Å | 1.09Å | |
| C6A | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6A | C1A | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5A | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5A | C5 | doub | 1.42Å | 1.41Å | Aromatic |
| C5A | C2C | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3A | doub | 1.42Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3A | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C3A | C2B | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C2A | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2A | C2B | sing | 1.41Å | 1.40Å | Aromatic |
| C2A | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C2B | C2C | doub | 1.41Å | 1.41Å | Aromatic |
| C2C | C1B | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C1B | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.07Å | |
| C1B | C1A | doub | 1.40Å | 1.44Å | Aromatic |
| O9 | HO9 | sing | 0.97Å | 0.96Å | |
| O8 | HO8 | sing | 0.97Å | 0.96Å | |
| O7 | HO7 | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C1A | 116.2° | 110.7° |
| C9 | C10 | H101 | 109.8° | 109.2° |
| C9 | C10 | H102 | 107.8° | 109.3° |
| C10 | C9 | C8 | 111.1° | 108.4° |
| C10 | C9 | O9 | 110.4° | 109.7° |
| C10 | C9 | H9 | 109.6° | 109.7° |
| C1A | C10 | H101 | 109.8° | 109.2° |
| C1A | C10 | H102 | 105.8° | 109.3° |
| C10 | C1A | C6A | 118.9° | 122.7° |
| C10 | C1A | C1B | 122.0° | 117.5° |
| H101 | C10 | H102 | 6.7° | 109.2° |
| C8 | C9 | O9 | 109.8° | 109.7° |
| C8 | C9 | H9 | 107.9° | 109.7° |
| C9 | C8 | C7 | 107.7° | 108.3° |
| C9 | C8 | O8 | 110.2° | 109.8° |
| C9 | C8 | H8 | 110.0° | 109.7° |
| O9 | C9 | H9 | 108.0° | 109.7° |
| C9 | O9 | HO9 | 108.6° | 106.8° |
| C7 | C8 | O8 | 109.7° | 109.7° |
| C7 | C8 | H8 | 110.2° | 109.6° |
| C8 | C7 | C6A | 114.5° | 110.7° |
| C8 | C7 | O7 | 107.5° | 109.2° |
| C8 | C7 | H7 | 108.7° | 109.2° |
| O8 | C8 | H8 | 109.0° | 109.7° |
| C8 | O8 | HO8 | 108.6° | 106.8° |
| C6A | C7 | O7 | 110.4° | 109.3° |
| C6A | C7 | H7 | 107.4° | 109.2° |
| C7 | C6A | C6 | 119.0° | 116.8° |
| C7 | C6A | C1A | 121.5° | 122.2° |
| O7 | C7 | H7 | 108.1° | 109.2° |
| C7 | O7 | HO7 | 108.7° | 106.8° |
| C6 | C6A | C1A | 119.4° | 121.0° |
| C6A | C6 | C5A | 121.0° | 120.8° |
| C6A | C6 | H6 | 119.5° | 119.6° |
| C6A | C1A | C1B | 119.1° | 119.9° |
| C5A | C6 | H6 | 119.5° | 119.6° |
| C6 | C5A | C5 | 119.2° | 122.1° |
| C6 | C5A | C2C | 120.4° | 118.6° |
| C5 | C5A | C2C | 120.3° | 119.4° |
| C5A | C5 | C4 | 120.0° | 120.9° |
| C5A | C5 | H5 | 120.0° | 119.6° |
| C5A | C2C | C2B | 119.6° | 119.7° |
| C5A | C2C | C1B | 119.6° | 120.4° |
| C4 | C5 | H5 | 119.9° | 119.5° |
| C5 | C4 | C3A | 119.9° | 120.9° |
| C5 | C4 | H4 | 119.3° | 119.6° |
| C3A | C4 | H4 | 120.8° | 119.5° |
| C4 | C3A | C3 | 119.9° | 121.9° |
| C4 | C3A | C2B | 119.7° | 119.3° |
| C3 | C3A | C2B | 120.4° | 118.8° |
| C3A | C3 | C2 | 120.3° | 120.1° |
| C3A | C3 | H3 | 120.8° | 120.0° |
| C3A | C2B | C2A | 119.2° | 120.6° |
| C3A | C2B | C2C | 120.5° | 119.8° |
| C2 | C3 | H3 | 118.9° | 119.9° |
| C3 | C2 | C1 | 119.2° | 121.6° |
| C3 | C2 | H2 | 120.4° | 119.3° |
| C1 | C2 | H2 | 120.4° | 119.1° |
| C2 | C1 | C2A | 120.2° | 120.1° |
| C2 | C1 | H1 | 119.1° | 120.0° |
| C2A | C1 | H1 | 120.7° | 119.9° |
| C1 | C2A | C2B | 120.6° | 118.7° |
| C1 | C2A | C12 | 119.9° | 121.9° |
| C2B | C2A | C12 | 119.5° | 119.4° |
| C2A | C2B | C2C | 120.4° | 119.6° |
| C2A | C12 | C11 | 120.0° | 120.9° |
| C2A | C12 | H12 | 120.7° | 119.5° |
| C2B | C2C | C1B | 120.9° | 119.9° |
| C2C | C1B | C11 | 118.1° | 119.4° |
| C2C | C1B | C1A | 120.4° | 119.4° |
| C11 | C12 | H12 | 119.3° | 119.6° |
| C12 | C11 | C1B | 121.1° | 120.9° |
| C12 | C11 | H11 | 116.2° | 119.5° |
| C1B | C11 | H11 | 122.4° | 119.6° |
| C11 | C1B | C1A | 121.5° | 121.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C1A | H101 | 125.3° | 120.2° |
| C9 | C10 | C1A | H102 | 119.6° | 120.5° |
| C9 | C10 | H101 | H102 | 74.2° | 119.4° |
| C10 | C9 | C8 | O9 | 122.4° | 119.8° |
| C10 | C9 | C8 | H9 | 120.1° | 119.7° |
| C10 | C9 | O9 | H9 | 119.8° | 120.5° |
| C10 | C9 | C8 | C7 | 62.2° | 69.8° |
| C10 | C9 | C8 | O8 | 178.1° | 170.4° |
| C10 | C9 | C8 | H8 | 57.9° | 49.8° |
| C9 | C10 | C1A | C6A | 5.4° | 17.5° |
| C9 | C10 | C1A | C1B | 177.5° | 162.4° |
| C10 | C9 | O9 | HO9 | 60.1° | 60.5° |
| C1A | C10 | H101 | H102 | 54.7° | 119.4° |
| C1A | C10 | C9 | C8 | 40.0° | 50.9° |
| C1A | C10 | C9 | O9 | 162.1° | 170.6° |
| C1A | C10 | C9 | H9 | 79.1° | 68.8° |
| C10 | C1A | C6A | C7 | 5.4° | 0.7° |
| C10 | C1A | C6A | C6 | 178.6° | 179.6° |
| C10 | C1A | C6A | C1B | 177.2° | 180.0° |
| C10 | C1A | C1B | C2C | 178.9° | 179.6° |
| C10 | C1A | C1B | C11 | 1.0° | 0.2° |
| H101 | C10 | C9 | C8 | 85.2° | 69.4° |
| H101 | C10 | C9 | O9 | 36.8° | 50.4° |
| H101 | C10 | C9 | H9 | 155.7° | 170.9° |
| H101 | C10 | C1A | C6A | 119.8° | 102.7° |
| H101 | C10 | C1A | C1B | 57.2° | 77.3° |
| H102 | C10 | C9 | C8 | 78.5° | 171.3° |
| H102 | C10 | C9 | O9 | 43.6° | 68.9° |
| H102 | C10 | C9 | H9 | 162.4° | 51.6° |
| H102 | C10 | C1A | C6A | 114.2° | 138.0° |
| H102 | C10 | C1A | C1B | 62.9° | 42.0° |
| C8 | C9 | O9 | H9 | 117.4° | 120.5° |
| C9 | C8 | C7 | O8 | 120.0° | 119.9° |
| C9 | C8 | C7 | H8 | 120.0° | 119.6° |
| C9 | C8 | O8 | H8 | 120.8° | 120.6° |
| C9 | C8 | C7 | C6A | 52.1° | 51.4° |
| C9 | C8 | C7 | O7 | 175.2° | 171.8° |
| C9 | C8 | C7 | H7 | 68.0° | 68.9° |
| C8 | C9 | O9 | HO9 | 62.8° | 179.5° |
| C9 | C8 | O8 | HO8 | 58.7° | 178.9° |
| O9 | C9 | C8 | C7 | 175.4° | 170.4° |
| O9 | C9 | C8 | O8 | 55.7° | 50.6° |
| O9 | C9 | C8 | H8 | 64.5° | 70.0° |
| H9 | C9 | C8 | C7 | 57.9° | 49.9° |
| H9 | C9 | C8 | O8 | 61.8° | 69.9° |
| H9 | C9 | C8 | H8 | 178.0° | 169.5° |
| H9 | C9 | O9 | HO9 | 179.8° | 60.0° |
| C7 | C8 | O8 | H8 | 120.8° | 120.4° |
| C8 | C7 | C6A | O7 | 121.5° | 120.4° |
| C8 | C7 | C6A | H7 | 120.9° | 120.3° |
| C8 | C7 | O7 | H7 | 117.2° | 119.3° |
| C8 | C7 | C6A | C6 | 157.1° | 162.3° |
| C8 | C7 | C6A | C1A | 18.9° | 18.0° |
| C7 | C8 | O8 | HO8 | 59.7° | 59.9° |
| C8 | C7 | O7 | HO7 | 64.9° | 178.7° |
| O8 | C8 | C7 | C6A | 172.1° | 171.2° |
| O8 | C8 | C7 | O7 | 64.8° | 68.4° |
| O8 | C8 | C7 | H7 | 52.0° | 50.9° |
| H8 | C8 | C7 | C6A | 67.9° | 68.2° |
| H8 | C8 | C7 | O7 | 55.2° | 52.1° |
| H8 | C8 | C7 | H7 | 172.0° | 171.5° |
| H8 | C8 | O8 | HO8 | 179.6° | 60.5° |
| C6A | C7 | O7 | H7 | 117.2° | 119.4° |
| C7 | C6A | C6 | C1A | 176.1° | 179.7° |
| C7 | C6A | C6 | C5A | 174.7° | 179.5° |
| C7 | C6A | C6 | H6 | 6.1° | 0.5° |
| C7 | C6A | C1A | C1B | 171.7° | 179.2° |
| C6A | C7 | O7 | HO7 | 60.7° | 60.0° |
| O7 | C7 | C6A | C6 | 35.6° | 41.9° |
| O7 | C7 | C6A | C1A | 140.4° | 138.4° |
| H7 | C7 | C6A | C6 | 82.1° | 77.4° |
| H7 | C7 | C6A | C1A | 101.9° | 102.2° |
| H7 | C7 | O7 | HO7 | 177.9° | 59.4° |
| C6A | C6 | C5A | H6 | 179.2° | 180.0° |
| C6A | C6 | C5A | C5 | 179.2° | 180.0° |
| C6A | C6 | C5A | C2C | 1.9° | 0.0° |
| C6 | C6A | C1A | C1B | 4.2° | 0.4° |
| C1A | C6A | C6 | C5A | 1.3° | 0.2° |
| C1A | C6A | C6 | H6 | 177.8° | 179.8° |
| C6A | C1A | C1B | C2C | 4.0° | 0.4° |
| C6A | C1A | C1B | C11 | 176.1° | 179.8° |
| C6 | C5A | C5 | C2C | 178.8° | 179.9° |
| C6 | C5A | C5 | C4 | 178.7° | 180.0° |
| C6 | C5A | C5 | H5 | 3.6° | 0.0° |
| C6 | C5A | C2C | C2B | 178.5° | 180.0° |
| C6 | C5A | C2C | C1B | 2.2° | 0.0° |
| H6 | C6 | C5A | C5 | 0.0° | 0.0° |
| H6 | C6 | C5A | C2C | 178.9° | 180.0° |
| C5A | C5 | C4 | H5 | 177.6° | 179.9° |
| C5A | C5 | C4 | C3A | 0.2° | 0.0° |
| C5A | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C5A | C2C | C2B | 0.3° | 0.1° |
| C5 | C5A | C2C | C1B | 179.0° | 179.9° |
| C2C | C5A | C5 | C4 | 0.1° | 0.1° |
| C2C | C5A | C5 | H5 | 177.5° | 180.0° |
| C5A | C2C | C2B | C3A | 0.3° | 0.0° |
| C5A | C2C | C2B | C2A | 179.9° | 180.0° |
| C5A | C2C | C2B | C1B | 179.3° | 179.9° |
| C5A | C2C | C1B | C11 | 179.3° | 180.0° |
| C5A | C2C | C1B | C1A | 0.8° | 0.2° |
| C5 | C4 | C3A | H4 | 179.8° | 180.0° |
| C5 | C4 | C3A | C3 | 179.5° | 179.9° |
| C5 | C4 | C3A | C2B | 0.2° | 0.1° |
| H5 | C5 | C4 | C3A | 177.8° | 180.0° |
| H5 | C5 | C4 | H4 | 2.4° | 0.1° |
| C4 | C3A | C3 | C2B | 179.7° | 180.0° |
| C4 | C3A | C3 | C2 | 180.0° | 179.9° |
| C4 | C3A | C3 | H3 | 0.2° | 0.0° |
| C4 | C3A | C2B | C2A | 179.9° | 179.9° |
| C4 | C3A | C2B | C2C | 0.0° | 0.0° |
| H4 | C4 | C3A | C3 | 0.3° | 0.1° |
| H4 | C4 | C3A | C2B | 180.0° | 179.9° |
| C3A | C3 | C2 | H3 | 179.8° | 179.9° |
| C3A | C3 | C2 | C1 | 0.1° | 0.1° |
| C3A | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C3A | C2B | C2A | 0.5° | 0.1° |
| C3 | C3A | C2B | C2C | 179.7° | 179.9° |
| C2B | C3A | C3 | C2 | 0.3° | 0.1° |
| C2B | C3A | C3 | H3 | 179.9° | 180.0° |
| C3A | C2B | C2A | C1 | 0.4° | 0.1° |
| C3A | C2B | C2A | C2C | 179.9° | 180.0° |
| C3A | C2B | C2A | C12 | 179.9° | 180.0° |
| C3A | C2B | C2C | C1B | 179.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C2A | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| H3 | C3 | C2 | C1 | 180.0° | 180.0° |
| H3 | C3 | C2 | H2 | 0.0° | 0.1° |
| C2 | C1 | C2A | H1 | 179.9° | 180.0° |
| C2 | C1 | C2A | C2B | 0.2° | 0.1° |
| C2 | C1 | C2A | C12 | 179.9° | 180.0° |
| H2 | C2 | C1 | C2A | 179.9° | 180.0° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| C1 | C2A | C2B | C12 | 179.7° | 179.9° |
| C1 | C2A | C2B | C2C | 179.7° | 179.9° |
| C1 | C2A | C12 | C11 | 180.0° | 179.9° |
| C1 | C2A | C12 | H12 | 1.1° | 0.1° |
| H1 | C1 | C2A | C2B | 179.9° | 180.0° |
| H1 | C1 | C2A | C12 | 0.2° | 0.1° |
| C2A | C2B | C2C | C1B | 0.8° | 0.1° |
| C2B | C2A | C12 | C11 | 0.3° | 0.0° |
| C2B | C2A | C12 | H12 | 179.1° | 180.0° |
| C12 | C2A | C2B | C2C | 0.0° | 0.0° |
| C2A | C12 | C11 | H12 | 178.8° | 180.0° |
| C2A | C12 | C11 | C1B | 0.2° | 0.0° |
| C2A | C12 | C11 | H11 | 174.5° | 180.0° |
| C2B | C2C | C1B | C11 | 1.3° | 0.1° |
| C2B | C2C | C1B | C1A | 178.5° | 179.7° |
| C2C | C1B | C11 | C12 | 1.1° | 0.0° |
| C2C | C1B | C11 | C1A | 179.9° | 179.8° |
| C2C | C1B | C11 | H11 | 173.4° | 179.9° |
| C12 | C11 | C1B | H11 | 174.4° | 180.0° |
| C12 | C11 | C1B | C1A | 178.8° | 179.8° |
| H12 | C12 | C11 | C1B | 178.6° | 180.0° |
| H12 | C12 | C11 | H11 | 6.6° | 0.0° |
| H11 | C11 | C1B | C1A | 6.7° | 0.3° |
