A1D65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C02 | C04 | sing | 1.46Å | 1.53Å | |
| C04 | O08 | sing | 1.35Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| O08 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.54Å | |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| C09 | C11 | sing | 1.49Å | 1.54Å | |
| C06 | C17 | sing | 1.48Å | 1.54Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| C17 | O18 | doub | 1.21Å | 1.19Å | |
| C17 | C16 | sing | 1.49Å | 1.55Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 119.9° | 120.0° |
| C01 | C02 | C04 | 120.3° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| O03 | C02 | C04 | 119.8° | 120.0° |
| C02 | C04 | O08 | 126.6° | 125.7° |
| C02 | C04 | C05 | 126.1° | 125.6° |
| O08 | C04 | C05 | 107.3° | 108.7° |
| C04 | O08 | C07 | 110.7° | 109.7° |
| C04 | C05 | C06 | 107.4° | 106.4° |
| C04 | C05 | H4 | 126.3° | 126.8° |
| O08 | C07 | C09 | 132.6° | 130.9° |
| O08 | C07 | C06 | 107.4° | 108.3° |
| C05 | C06 | C07 | 107.2° | 106.9° |
| C05 | C06 | C17 | 132.7° | 131.6° |
| C06 | C05 | H4 | 126.3° | 126.8° |
| C09 | C07 | C06 | 119.9° | 120.8° |
| C07 | C09 | O10 | 120.0° | 121.4° |
| C07 | C09 | C11 | 120.0° | 117.2° |
| C07 | C06 | C17 | 120.2° | 121.5° |
| O10 | C09 | C11 | 120.0° | 121.4° |
| C09 | C11 | C12 | 119.7° | 119.4° |
| C09 | C11 | C16 | 120.2° | 120.9° |
| C06 | C17 | O18 | 120.4° | 121.5° |
| C06 | C17 | C16 | 119.7° | 117.0° |
| C12 | C11 | C16 | 120.1° | 119.6° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H5 | 120.1° | 120.1° |
| C11 | C16 | C17 | 120.0° | 120.8° |
| C11 | C16 | C15 | 119.9° | 119.7° |
| O18 | C17 | C16 | 119.9° | 121.5° |
| C17 | C16 | C15 | 120.1° | 119.5° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C13 | C12 | H5 | 120.0° | 120.0° |
| C12 | C13 | H6 | 119.8° | 119.8° |
| C16 | C15 | C14 | 119.9° | 119.9° |
| C16 | C15 | H8 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.4° |
| C14 | C13 | H6 | 119.8° | 119.8° |
| C13 | C14 | H7 | 120.1° | 119.9° |
| C15 | C14 | H7 | 120.1° | 119.7° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 179.7° | 179.9° |
| C01 | C02 | C04 | O08 | 6.8° | 0.1° |
| C01 | C02 | C04 | C05 | 173.2° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O03 | C02 | C04 | O08 | 173.5° | 180.0° |
| O03 | C02 | C04 | C05 | 6.5° | 0.2° |
| O03 | C02 | C01 | H1 | 0.0° | 0.0° |
| O03 | C02 | C01 | H2 | 120.0° | 120.0° |
| O03 | C02 | C01 | H3 | 120.0° | 120.0° |
| C02 | C04 | O08 | C05 | 180.0° | 179.8° |
| C02 | C04 | O08 | C07 | 180.0° | 179.9° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C04 | C02 | C01 | H1 | 179.7° | 180.0° |
| C04 | C02 | C01 | H2 | 59.7° | 60.1° |
| C04 | C02 | C01 | H3 | 60.3° | 59.9° |
| C02 | C04 | C05 | H4 | 0.1° | 0.0° |
| O08 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | O08 | C07 | C09 | 179.9° | 179.9° |
| C04 | O08 | C07 | C06 | 0.1° | 0.3° |
| O08 | C04 | C05 | H4 | 179.9° | 179.8° |
| C05 | C04 | O08 | C07 | 0.0° | 0.3° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | C17 | 179.9° | 179.9° |
| O08 | C07 | C06 | C05 | 0.1° | 0.2° |
| O08 | C07 | C09 | C06 | 179.8° | 179.7° |
| O08 | C07 | C09 | O10 | 0.0° | 11.0° |
| O08 | C07 | C09 | C11 | 179.7° | 169.1° |
| O08 | C07 | C06 | C17 | 179.9° | 179.7° |
| C05 | C06 | C07 | C09 | 179.9° | 180.0° |
| C05 | C06 | C07 | C17 | 180.0° | 180.0° |
| C05 | C06 | C17 | O18 | 0.1° | 10.6° |
| C05 | C06 | C17 | C16 | 180.0° | 169.4° |
| C07 | C09 | O10 | C11 | 179.8° | 180.0° |
| C09 | C07 | C06 | C17 | 0.1° | 0.0° |
| C07 | C09 | C11 | C12 | 179.8° | 169.3° |
| C07 | C09 | C11 | C16 | 0.2° | 10.7° |
| C06 | C07 | C09 | O10 | 179.8° | 169.3° |
| C06 | C07 | C09 | C11 | 0.0° | 10.7° |
| C07 | C06 | C17 | O18 | 179.8° | 169.4° |
| C07 | C06 | C17 | C16 | 0.0° | 10.6° |
| C07 | C06 | C05 | H4 | 179.9° | 180.0° |
| O10 | C09 | C11 | C12 | 0.0° | 10.8° |
| O10 | C09 | C11 | C16 | 180.0° | 169.3° |
| C09 | C11 | C12 | C16 | 180.0° | 179.9° |
| C09 | C11 | C16 | C17 | 0.3° | 0.1° |
| C09 | C11 | C12 | C13 | 179.7° | 180.0° |
| C09 | C11 | C16 | C15 | 179.8° | 180.0° |
| C09 | C11 | C12 | H5 | 0.2° | 0.0° |
| C06 | C17 | C16 | C11 | 0.2° | 10.5° |
| C06 | C17 | O18 | C16 | 179.8° | 180.0° |
| C06 | C17 | C16 | C15 | 179.9° | 169.5° |
| C17 | C06 | C05 | H4 | 0.1° | 0.0° |
| C12 | C11 | C16 | C17 | 179.7° | 179.8° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C11 | C16 | C17 | O18 | 180.0° | 169.5° |
| C11 | C16 | C17 | C15 | 179.9° | 179.9° |
| C16 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C11 | C12 | H5 | 179.8° | 179.9° |
| C11 | C16 | C15 | H8 | 179.9° | 180.0° |
| O18 | C17 | C16 | C15 | 0.1° | 10.6° |
| C17 | C16 | C15 | C14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H8 | 0.0° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | H7 | 179.7° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 179.9° | 180.0° |
| C13 | C14 | C15 | H8 | 179.7° | 179.9° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C12 | C13 | H6 | 0.1° | 0.0° |
| H6 | C13 | C14 | H7 | 0.2° | 0.1° |
| H7 | C14 | C15 | H8 | 0.3° | 0.1° |
