A1CO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C09 | sing | 1.40Å | 1.36Å | |
| F12 | C09 | sing | 1.40Å | 1.36Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | F11 | sing | 1.40Å | 1.36Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.45Å | |
| C14 | N15 | sing | 1.40Å | 1.45Å | |
| N04 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C09 | F12 | 110.2° | 109.5° |
| F10 | C09 | C08 | 109.6° | 109.5° |
| F10 | C09 | F11 | 110.0° | 109.5° |
| F12 | C09 | C08 | 109.0° | 109.4° |
| F12 | C09 | F11 | 108.9° | 109.5° |
| C08 | C09 | F11 | 109.2° | 109.4° |
| C09 | C08 | C07 | 119.4° | 119.9° |
| C09 | C08 | C13 | 120.3° | 119.9° |
| C08 | C07 | C06 | 119.7° | 120.2° |
| C07 | C08 | C13 | 120.3° | 120.2° |
| C08 | C07 | H6 | 120.1° | 119.9° |
| C07 | C06 | C05 | 120.3° | 120.0° |
| C07 | C06 | H5 | 119.8° | 120.0° |
| C06 | C07 | H6 | 120.2° | 119.9° |
| C08 | C13 | C14 | 119.9° | 120.0° |
| C08 | C13 | H1 | 120.1° | 120.0° |
| C06 | C05 | C14 | 119.9° | 119.8° |
| C06 | C05 | N04 | 119.3° | 120.1° |
| C05 | C06 | H5 | 119.8° | 120.0° |
| C13 | C14 | C05 | 119.8° | 119.8° |
| C13 | C14 | N15 | 120.0° | 120.1° |
| C14 | C13 | H1 | 120.1° | 120.0° |
| C14 | C05 | N04 | 120.7° | 120.1° |
| C05 | C14 | N15 | 120.2° | 120.1° |
| C05 | N04 | C02 | 120.7° | 120.0° |
| C05 | N04 | H7 | 119.7° | 120.0° |
| C14 | N15 | H8 | 109.5° | 120.0° |
| C14 | N15 | H9 | 109.5° | 120.1° |
| N04 | C02 | C01 | 119.6° | 120.1° |
| N04 | C02 | O03 | 120.6° | 120.0° |
| C02 | N04 | H7 | 119.6° | 120.0° |
| C01 | C02 | O03 | 119.9° | 119.9° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H8 | N15 | H9 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C09 | F12 | C08 | 120.3° | 120.0° |
| F10 | C09 | F12 | F11 | 120.7° | 120.1° |
| F10 | C09 | C08 | F11 | 120.6° | 120.0° |
| F10 | C09 | C08 | C07 | 144.2° | 120.0° |
| F10 | C09 | C08 | C13 | 35.7° | 60.0° |
| F12 | C09 | C08 | F11 | 118.8° | 120.0° |
| F12 | C09 | C08 | C07 | 23.5° | 120.0° |
| F12 | C09 | C08 | C13 | 156.3° | 60.0° |
| C09 | C08 | C07 | C13 | 179.9° | 179.9° |
| C09 | C08 | C07 | C06 | 179.9° | 179.5° |
| C09 | C08 | C13 | C14 | 180.0° | 180.0° |
| C09 | C08 | C13 | H1 | 0.0° | 0.2° |
| C09 | C08 | C07 | H6 | 0.0° | 0.0° |
| F11 | C09 | C08 | C07 | 95.3° | 0.0° |
| F11 | C09 | C08 | C13 | 84.9° | 180.0° |
| C08 | C07 | C06 | H6 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 0.1° | 0.8° |
| C07 | C08 | C13 | C14 | 0.1° | 0.0° |
| C07 | C08 | C13 | H1 | 179.9° | 179.8° |
| C08 | C07 | C06 | H5 | 179.9° | 179.8° |
| C06 | C07 | C08 | C13 | 0.2° | 0.5° |
| C07 | C06 | C05 | H5 | 180.0° | 179.4° |
| C07 | C06 | C05 | C14 | 0.0° | 0.5° |
| C07 | C06 | C05 | N04 | 179.9° | 179.6° |
| C08 | C13 | C14 | H1 | 180.0° | 179.8° |
| C08 | C13 | C14 | C05 | 0.0° | 0.2° |
| C08 | C13 | C14 | N15 | 179.9° | 179.8° |
| C13 | C08 | C07 | H6 | 179.8° | 179.9° |
| C06 | C05 | C14 | C13 | 0.1° | 0.0° |
| C06 | C05 | C14 | N04 | 179.9° | 179.9° |
| C06 | C05 | C14 | N15 | 180.0° | 180.0° |
| C06 | C05 | N04 | C02 | 108.5° | 34.8° |
| C05 | C06 | C07 | H6 | 179.9° | 179.7° |
| C06 | C05 | N04 | H7 | 71.5° | 145.4° |
| C13 | C14 | C05 | N15 | 179.9° | 180.0° |
| C13 | C14 | C05 | N04 | 180.0° | 180.0° |
| C13 | C14 | N15 | H8 | 180.0° | 0.0° |
| C13 | C14 | N15 | H9 | 60.0° | 180.0° |
| C14 | C05 | N04 | C02 | 71.6° | 145.3° |
| C05 | C14 | C13 | H1 | 180.0° | 180.0° |
| C14 | C05 | C06 | H5 | 179.9° | 180.0° |
| C14 | C05 | N04 | H7 | 108.4° | 34.6° |
| C05 | C14 | N15 | H8 | 0.1° | 179.9° |
| C05 | C14 | N15 | H9 | 119.9° | 0.0° |
| N04 | C05 | C14 | N15 | 0.1° | 0.1° |
| C05 | N04 | C02 | H7 | 180.0° | 179.9° |
| C05 | N04 | C02 | C01 | 179.8° | 175.5° |
| C05 | N04 | C02 | O03 | 0.3° | 4.5° |
| N04 | C05 | C06 | H5 | 0.1° | 0.1° |
| N15 | C14 | C13 | H1 | 0.1° | 0.1° |
| C14 | N15 | H8 | H9 | 120.0° | 179.9° |
| N04 | C02 | C01 | O03 | 179.9° | 180.0° |
| N04 | C02 | C01 | H2 | 179.9° | 89.9° |
| N04 | C02 | C01 | H3 | 59.9° | 30.0° |
| N04 | C02 | C01 | H4 | 60.1° | 150.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | N04 | H7 | 0.2° | 4.4° |
| O03 | C02 | C01 | H2 | 0.0° | 90.0° |
| O03 | C02 | C01 | H3 | 120.0° | 150.0° |
| O03 | C02 | C01 | H4 | 120.0° | 30.0° |
| O03 | C02 | N04 | H7 | 179.7° | 175.6° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H5 | C06 | C07 | H6 | 0.1° | 0.2° |
