A1BFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | O2 | sing | 1.34Å | 1.37Å | |
| O2 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.41Å | |
| O3 | C10 | sing | 1.34Å | 1.37Å | |
| C10 | O4 | doub | 1.21Å | 1.19Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C14 | sing | 1.46Å | 1.45Å | |
| C7 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.1° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | C4 | 119.9° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | H7 | 106.8° | 109.5° |
| C2 | C3 | H6 | 106.8° | 109.4° |
| C3 | C4 | C5 | 122.5° | 120.9° |
| C3 | C4 | C14 | 118.9° | 121.0° |
| C4 | C3 | H7 | 106.8° | 109.5° |
| C4 | C3 | H6 | 106.8° | 109.5° |
| C4 | C5 | C6 | 122.3° | 119.8° |
| C5 | C4 | C14 | 118.6° | 118.1° |
| C4 | C5 | H8 | 118.9° | 120.1° |
| C5 | C6 | O1 | 128.1° | 119.1° |
| C5 | C6 | O2 | 117.5° | 121.7° |
| C6 | C5 | H8 | 118.9° | 120.1° |
| O1 | C6 | O2 | 114.5° | 119.2° |
| C6 | O2 | C7 | 122.2° | 121.5° |
| O2 | C7 | C8 | 115.3° | 120.7° |
| O2 | C7 | C14 | 120.9° | 119.8° |
| C7 | C8 | C9 | 118.1° | 119.7° |
| C8 | C7 | C14 | 123.8° | 119.5° |
| C7 | C8 | H9 | 120.9° | 120.1° |
| C8 | C9 | O3 | 120.6° | 119.7° |
| C8 | C9 | C12 | 120.4° | 120.5° |
| C9 | C8 | H9 | 120.9° | 120.1° |
| C9 | O3 | C10 | 117.4° | 117.0° |
| O3 | C9 | C12 | 119.0° | 119.7° |
| O3 | C10 | O4 | 122.8° | 120.0° |
| O3 | C10 | C11 | 110.9° | 120.0° |
| O4 | C10 | C11 | 126.4° | 120.0° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| C9 | C12 | C13 | 119.7° | 120.4° |
| C9 | C12 | H13 | 120.1° | 119.8° |
| C12 | C13 | C14 | 121.9° | 119.8° |
| C12 | C13 | H14 | 119.1° | 120.1° |
| C13 | C12 | H13 | 120.1° | 119.8° |
| C13 | C14 | C4 | 125.4° | 120.9° |
| C13 | C14 | C7 | 116.0° | 120.0° |
| C14 | C13 | H14 | 119.0° | 120.1° |
| C4 | C14 | C7 | 118.6° | 119.0° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H10 | C11 | H12 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C11 | H11 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 165.6° | 180.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.3° | 120.0° |
| C1 | C2 | C3 | H7 | 72.9° | 60.0° |
| C1 | C2 | C3 | H6 | 44.1° | 60.0° |
| C2 | C3 | C4 | H7 | 121.5° | 120.0° |
| C2 | C3 | C4 | H6 | 121.5° | 120.0° |
| C2 | C3 | C4 | C5 | 7.7° | 95.0° |
| C2 | C3 | C4 | C14 | 173.4° | 85.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.3° | 120.0° |
| C2 | C3 | H7 | H6 | 115.3° | 119.9° |
| C3 | C4 | C5 | C14 | 178.9° | 179.8° |
| C3 | C4 | C5 | C6 | 179.6° | 179.7° |
| C3 | C4 | C14 | C13 | 1.8° | 0.3° |
| C3 | C4 | C14 | C7 | 179.3° | 179.7° |
| C3 | C4 | C5 | H8 | 0.4° | 0.2° |
| C4 | C3 | C2 | H4 | 45.4° | 60.0° |
| C4 | C3 | C2 | H5 | 74.2° | 60.0° |
| C4 | C3 | H7 | H6 | 115.3° | 120.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 178.9° | 180.0° |
| C4 | C5 | C6 | O2 | 0.4° | 0.0° |
| C5 | C4 | C14 | C13 | 179.3° | 180.0° |
| C5 | C4 | C14 | C7 | 1.7° | 0.0° |
| C5 | C4 | C3 | H7 | 113.8° | 145.0° |
| C5 | C4 | C3 | H6 | 129.2° | 25.0° |
| C5 | C6 | O1 | O2 | 179.3° | 180.0° |
| C5 | C6 | O2 | C7 | 0.4° | 0.0° |
| C6 | C5 | C4 | C14 | 0.7° | 0.1° |
| O1 | C6 | O2 | C7 | 179.0° | 180.0° |
| O1 | C6 | C5 | H8 | 1.1° | 0.1° |
| C6 | O2 | C7 | C8 | 179.5° | 180.0° |
| C6 | O2 | C7 | C14 | 0.7° | 0.0° |
| O2 | C6 | C5 | H8 | 179.6° | 180.0° |
| O2 | C7 | C8 | C14 | 178.7° | 180.0° |
| O2 | C7 | C8 | C9 | 179.7° | 180.0° |
| O2 | C7 | C14 | C13 | 179.5° | 180.0° |
| O2 | C7 | C14 | C4 | 1.8° | 0.0° |
| O2 | C7 | C8 | H9 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | O3 | 179.2° | 180.0° |
| C7 | C8 | C9 | C12 | 0.0° | 0.0° |
| C8 | C7 | C14 | C13 | 1.8° | 0.0° |
| C8 | C7 | C14 | C4 | 179.6° | 180.0° |
| C8 | C9 | O3 | C12 | 179.2° | 180.0° |
| C8 | C9 | O3 | C10 | 122.4° | 102.9° |
| C8 | C9 | C12 | C13 | 0.2° | 0.0° |
| C9 | C8 | C7 | C14 | 1.0° | 0.0° |
| C8 | C9 | C12 | H13 | 179.8° | 180.0° |
| C9 | O3 | C10 | O4 | 55.7° | 4.9° |
| C9 | O3 | C10 | C11 | 123.3° | 175.1° |
| O3 | C9 | C12 | C13 | 179.4° | 180.0° |
| O3 | C9 | C8 | H9 | 0.8° | 0.0° |
| O3 | C9 | C12 | H13 | 0.6° | 0.0° |
| O3 | C10 | O4 | C11 | 178.8° | 180.0° |
| C10 | O3 | C9 | C12 | 56.8° | 77.1° |
| O3 | C10 | C11 | H10 | 179.0° | 90.0° |
| O3 | C10 | C11 | H12 | 61.1° | 30.0° |
| O3 | C10 | C11 | H11 | 58.9° | 150.0° |
| O4 | C10 | C11 | H10 | 0.0° | 90.0° |
| O4 | C10 | C11 | H12 | 120.0° | 150.0° |
| O4 | C10 | C11 | H11 | 120.0° | 30.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H12 | H11 | 120.0° | 120.0° |
| C9 | C12 | C13 | H13 | 180.0° | 180.0° |
| C9 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C12 | C13 | H14 | 179.3° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C4 | 179.2° | 180.0° |
| C12 | C13 | C14 | C7 | 1.6° | 0.0° |
| C13 | C14 | C4 | C7 | 177.5° | 180.0° |
| C14 | C13 | C12 | H13 | 179.3° | 180.0° |
| C14 | C4 | C5 | H8 | 179.3° | 180.0° |
| C4 | C14 | C13 | H14 | 0.8° | 0.0° |
| C14 | C4 | C3 | H7 | 65.1° | 34.7° |
| C14 | C4 | C3 | H6 | 51.9° | 154.7° |
| C14 | C7 | C8 | H9 | 178.9° | 180.0° |
| C7 | C14 | C13 | H14 | 178.4° | 180.0° |
| H14 | C13 | C12 | H13 | 0.7° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.7° | 60.0° |
| H2 | C1 | C2 | H5 | 59.8° | 60.0° |
| H1 | C1 | C2 | H4 | 60.3° | 60.0° |
| H1 | C1 | C2 | H5 | 179.8° | 180.0° |
| H3 | C1 | C2 | H4 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 60.2° | 60.0° |
| H10 | C11 | H12 | H11 | 120.0° | 120.0° |
| H4 | C2 | C3 | H7 | 166.8° | 60.0° |
| H4 | C2 | C3 | H6 | 76.1° | 180.0° |
| H5 | C2 | C3 | H7 | 47.3° | 180.0° |
| H5 | C2 | C3 | H6 | 164.3° | 60.0° |
