A1C1N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C04 | C02 | sing | 1.42Å | 1.54Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.33Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| F10 | C09 | sing | 1.35Å | 1.37Å | |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C13 | sing | 1.48Å | 1.41Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 119.3° | 120.1° |
| C01 | C02 | C04 | 120.1° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| O03 | C02 | C04 | 120.6° | 119.9° |
| C02 | C04 | C05 | 127.2° | 126.9° |
| C02 | C04 | C13 | 126.0° | 126.9° |
| C04 | C05 | N06 | 108.4° | 109.6° |
| C05 | C04 | C13 | 106.8° | 106.2° |
| C04 | C05 | H051 | 125.8° | 125.1° |
| C05 | N06 | C07 | 110.1° | 110.7° |
| N06 | C05 | H051 | 125.8° | 125.3° |
| C05 | N06 | H061 | 125.0° | 124.6° |
| N06 | C07 | C08 | 132.6° | 133.0° |
| N06 | C07 | C13 | 107.4° | 107.7° |
| C07 | N06 | H061 | 125.0° | 124.7° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | C13 | 119.9° | 119.3° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | F10 | 122.3° | 119.7° |
| C08 | C09 | C11 | 119.1° | 120.5° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| F10 | C09 | C11 | 118.6° | 119.7° |
| C09 | C11 | C12 | 120.9° | 120.3° |
| C09 | C11 | H111 | 119.6° | 119.9° |
| C11 | C12 | C13 | 120.1° | 119.7° |
| C12 | C11 | H111 | 119.5° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.2° |
| C12 | C13 | C04 | 132.9° | 134.0° |
| C12 | C13 | C07 | 119.8° | 120.2° |
| C13 | C12 | H121 | 119.9° | 120.1° |
| C04 | C13 | C07 | 107.3° | 105.8° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 178.8° | 180.0° |
| C01 | C02 | C04 | C05 | 120.3° | 0.0° |
| C01 | C02 | C04 | C13 | 59.1° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| O03 | C02 | C04 | C05 | 58.5° | 180.0° |
| O03 | C02 | C04 | C13 | 122.1° | 0.0° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 30.0° |
| O03 | C02 | C01 | H011 | 120.0° | 150.0° |
| C02 | C04 | C05 | C13 | 179.5° | 180.0° |
| C02 | C04 | C05 | N06 | 179.2° | 180.0° |
| C02 | C04 | C13 | C12 | 0.9° | 0.0° |
| C02 | C04 | C13 | C07 | 179.5° | 179.7° |
| C04 | C02 | C01 | H012 | 178.8° | 90.1° |
| C04 | C02 | C01 | H013 | 61.2° | 150.0° |
| C04 | C02 | C01 | H011 | 58.8° | 30.0° |
| C02 | C04 | C05 | H051 | 0.8° | 0.0° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.4° | 0.3° |
| C05 | C04 | C13 | C12 | 179.6° | 180.0° |
| C05 | C04 | C13 | C07 | 0.0° | 0.3° |
| C04 | C05 | N06 | H061 | 179.6° | 179.8° |
| C05 | N06 | C07 | H061 | 180.0° | 179.6° |
| C05 | N06 | C07 | C08 | 179.7° | 180.0° |
| N06 | C05 | C04 | C13 | 0.2° | 0.0° |
| C05 | N06 | C07 | C13 | 0.4° | 0.5° |
| N06 | C07 | C08 | C13 | 179.9° | 179.5° |
| N06 | C07 | C08 | C09 | 179.9° | 179.9° |
| N06 | C07 | C13 | C12 | 179.9° | 179.8° |
| N06 | C07 | C13 | C04 | 0.3° | 0.4° |
| C07 | N06 | C05 | H051 | 179.6° | 179.7° |
| N06 | C07 | C08 | H081 | 0.1° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | F10 | 179.4° | 180.0° |
| C07 | C08 | C09 | C11 | 0.2° | 0.0° |
| C08 | C07 | C13 | C12 | 0.2° | 0.1° |
| C08 | C07 | C13 | C04 | 179.8° | 179.9° |
| C08 | C07 | N06 | H061 | 0.3° | 0.4° |
| C08 | C09 | F10 | C11 | 179.5° | 180.0° |
| C08 | C09 | C11 | C12 | 0.4° | 0.9° |
| C09 | C08 | C07 | C13 | 0.0° | 0.5° |
| C08 | C09 | C11 | H111 | 179.6° | 180.0° |
| F10 | C09 | C11 | C12 | 179.1° | 179.1° |
| F10 | C09 | C08 | H081 | 0.6° | 0.1° |
| F10 | C09 | C11 | H111 | 0.9° | 0.0° |
| C09 | C11 | C12 | H111 | 180.0° | 179.1° |
| C09 | C11 | C12 | C13 | 0.6° | 1.3° |
| C11 | C09 | C08 | H081 | 179.8° | 179.9° |
| C09 | C11 | C12 | H121 | 179.4° | 179.8° |
| C11 | C12 | C13 | H121 | 180.0° | 178.9° |
| C11 | C12 | C13 | C04 | 180.0° | 178.9° |
| C11 | C12 | C13 | C07 | 0.5° | 0.8° |
| C12 | C13 | C04 | C07 | 179.6° | 179.7° |
| C13 | C12 | C11 | H111 | 179.4° | 179.6° |
| C13 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C13 | C12 | H121 | 0.0° | 0.0° |
| C13 | C07 | C08 | H081 | 180.0° | 179.5° |
| C07 | C13 | C12 | H121 | 179.5° | 179.7° |
| C13 | C07 | N06 | H061 | 179.6° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H051 | C05 | N06 | H061 | 0.4° | 0.1° |
| H111 | C11 | C12 | H121 | 0.6° | 0.7° |
