A1D8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C08 | sing | 1.51Å | 1.53Å | |
| F01 | C11 | sing | 1.35Å | 1.36Å | |
| C08 | C11 | doub | 1.38Å | 1.52Å | Aromatic |
| C08 | C06 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C07 | C05 | sing | 1.55Å | 1.50Å | |
| C07 | O02 | sing | 1.44Å | 1.44Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | N03 | sing | 1.48Å | 1.42Å | |
| C06 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| O02 | C10 | sing | 1.35Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| N03 | C10 | doub | 1.30Å | 1.46Å | |
| C10 | N04 | sing | 1.37Å | 1.45Å | |
| C09 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| N04 | H13 | sing | 0.97Å | 1.00Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C08 | C11 | 119.0° | 120.0° |
| C12 | C08 | C06 | 121.5° | 120.0° |
| C08 | C12 | H1 | 109.5° | 109.5° |
| C08 | C12 | H2 | 109.5° | 109.5° |
| C08 | C12 | H3 | 109.5° | 109.5° |
| F01 | C11 | C08 | 119.5° | 120.1° |
| F01 | C11 | C14 | 119.6° | 120.0° |
| C11 | C08 | C06 | 119.6° | 120.0° |
| C08 | C11 | C14 | 120.9° | 119.9° |
| C08 | C06 | C05 | 122.2° | 120.0° |
| C08 | C06 | C09 | 119.9° | 120.0° |
| C11 | C14 | C13 | 119.9° | 120.0° |
| C11 | C14 | H5 | 120.1° | 120.0° |
| C05 | C07 | O02 | 105.3° | 101.4° |
| C07 | C05 | C06 | 112.6° | 110.9° |
| C07 | C05 | N03 | 104.2° | 102.0° |
| C07 | C05 | H6 | 110.0° | 111.0° |
| C05 | C07 | H7 | 110.5° | 111.0° |
| C05 | C07 | H8 | 110.5° | 111.0° |
| C07 | O02 | C10 | 106.1° | 107.7° |
| O02 | C07 | H7 | 110.5° | 111.1° |
| O02 | C07 | H8 | 110.5° | 111.1° |
| C06 | C05 | N03 | 109.1° | 110.9° |
| C05 | C06 | C09 | 117.9° | 120.0° |
| C06 | C05 | H6 | 109.6° | 110.9° |
| C05 | N03 | C10 | 107.8° | 108.4° |
| N03 | C05 | H6 | 111.3° | 110.9° |
| C06 | C09 | C13 | 120.8° | 120.1° |
| C06 | C09 | H9 | 119.6° | 119.9° |
| O02 | C10 | N03 | 108.3° | 113.8° |
| O02 | C10 | N04 | 125.6° | 123.1° |
| C14 | C13 | C09 | 119.0° | 120.0° |
| C14 | C13 | H4 | 120.5° | 120.1° |
| C13 | C14 | H5 | 120.1° | 120.0° |
| N03 | C10 | N04 | 126.1° | 123.1° |
| C10 | N04 | H13 | 120.0° | 120.0° |
| C10 | N04 | H14 | 120.0° | 120.0° |
| C09 | C13 | H4 | 120.5° | 120.0° |
| C13 | C09 | H9 | 119.6° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 110.9° |
| H13 | N04 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C08 | C11 | F01 | 0.0° | 0.3° |
| C12 | C08 | C11 | C06 | 179.9° | 180.0° |
| C12 | C08 | C11 | C14 | 179.8° | 179.9° |
| C12 | C08 | C06 | C05 | 0.5° | 0.0° |
| C12 | C08 | C06 | C09 | 179.7° | 179.9° |
| C08 | C12 | H1 | H2 | 120.0° | 120.1° |
| C08 | C12 | H1 | H3 | 120.0° | 120.0° |
| C08 | C12 | H2 | H3 | 120.0° | 120.0° |
| F01 | C11 | C08 | C14 | 179.9° | 179.7° |
| F01 | C11 | C08 | C06 | 179.8° | 179.7° |
| F01 | C11 | C14 | C13 | 179.9° | 179.7° |
| F01 | C11 | C14 | H5 | 0.1° | 0.3° |
| C11 | C08 | C06 | C05 | 179.6° | 180.0° |
| C11 | C08 | C06 | C09 | 0.4° | 0.0° |
| C08 | C11 | C14 | C13 | 0.1° | 0.0° |
| C11 | C08 | C12 | H1 | 90.0° | 90.0° |
| C11 | C08 | C12 | H2 | 150.0° | 150.0° |
| C11 | C08 | C12 | H3 | 30.1° | 30.0° |
| C08 | C11 | C14 | H5 | 179.9° | 180.0° |
| C06 | C08 | C11 | C14 | 0.3° | 0.0° |
| C08 | C06 | C05 | C07 | 73.6° | 90.9° |
| C08 | C06 | C05 | C09 | 179.2° | 179.9° |
| C08 | C06 | C05 | N03 | 171.2° | 156.5° |
| C08 | C06 | C09 | C13 | 0.3° | 0.1° |
| C06 | C08 | C12 | H1 | 89.9° | 90.0° |
| C06 | C08 | C12 | H2 | 30.1° | 30.0° |
| C06 | C08 | C12 | H3 | 150.0° | 150.0° |
| C08 | C06 | C05 | H6 | 49.1° | 32.8° |
| C08 | C06 | C09 | H9 | 179.7° | 180.0° |
| C11 | C14 | C13 | H5 | 180.0° | 180.0° |
| C11 | C14 | C13 | C09 | 0.0° | 0.1° |
| C11 | C14 | C13 | H4 | 180.0° | 180.0° |
| C05 | C07 | O02 | H7 | 119.4° | 118.0° |
| C05 | C07 | O02 | H8 | 119.3° | 118.0° |
| C07 | C05 | C06 | N03 | 115.2° | 112.6° |
| C07 | C05 | C06 | H6 | 122.8° | 123.8° |
| C07 | C05 | N03 | H6 | 118.5° | 118.2° |
| C07 | C05 | C06 | C09 | 107.1° | 89.0° |
| C05 | C07 | O02 | C10 | 28.1° | 24.9° |
| C07 | C05 | N03 | C10 | 16.7° | 15.1° |
| C05 | C07 | H7 | H8 | 122.0° | 124.0° |
| O02 | C07 | C05 | C06 | 90.4° | 141.6° |
| O02 | C07 | C05 | N03 | 27.7° | 23.5° |
| C07 | O02 | C10 | N03 | 18.0° | 17.3° |
| C07 | O02 | C10 | N04 | 162.1° | 162.7° |
| O02 | C07 | C05 | H6 | 147.1° | 94.7° |
| O02 | C07 | H7 | H8 | 121.9° | 124.0° |
| C06 | C05 | N03 | H6 | 121.0° | 123.6° |
| C06 | C05 | N03 | C10 | 103.8° | 133.2° |
| C05 | C06 | C09 | C13 | 179.5° | 180.0° |
| C06 | C05 | C07 | H7 | 150.3° | 100.4° |
| C06 | C05 | C07 | H8 | 28.9° | 23.6° |
| C05 | C06 | C09 | H9 | 0.4° | 0.0° |
| N03 | C05 | C06 | C09 | 8.0° | 23.6° |
| C05 | N03 | C10 | O02 | 0.2° | 0.4° |
| C05 | N03 | C10 | N04 | 179.9° | 179.6° |
| N03 | C05 | C07 | H7 | 91.7° | 141.5° |
| N03 | C05 | C07 | H8 | 147.0° | 94.6° |
| C06 | C09 | C13 | C14 | 0.1° | 0.1° |
| C06 | C09 | C13 | H9 | 180.0° | 180.0° |
| C06 | C09 | C13 | H4 | 179.9° | 180.0° |
| C09 | C06 | C05 | H6 | 130.1° | 147.2° |
| O02 | C10 | N03 | N04 | 179.9° | 180.0° |
| C10 | O02 | C07 | H7 | 91.3° | 142.9° |
| C10 | O02 | C07 | H8 | 147.4° | 93.2° |
| O02 | C10 | N04 | H13 | 0.0° | 180.0° |
| O02 | C10 | N04 | H14 | 180.0° | 0.0° |
| C14 | C13 | C09 | H4 | 180.0° | 179.9° |
| C14 | C13 | C09 | H9 | 179.9° | 180.0° |
| C10 | N03 | C05 | H6 | 135.2° | 103.1° |
| N03 | C10 | N04 | H13 | 179.8° | 0.0° |
| N03 | C10 | N04 | H14 | 0.2° | 180.0° |
| C10 | N04 | H13 | H14 | 180.0° | 180.0° |
| C09 | C13 | C14 | H5 | 180.0° | 179.9° |
| H1 | C12 | H2 | H3 | 120.0° | 119.9° |
| H4 | C13 | C14 | H5 | 0.0° | 0.0° |
| H4 | C13 | C09 | H9 | 0.1° | 0.0° |
| H6 | C05 | C07 | H7 | 27.7° | 23.4° |
| H6 | C05 | C07 | H8 | 93.6° | 147.3° |
