A1CFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.46Å | |
| N14 | C13 | sing | 1.34Å | 1.39Å | Aromatic |
| N14 | C03 | doub | 1.31Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.49Å | |
| C13 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.35Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.45Å | |
| C06 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | F10 | sing | 1.35Å | 1.34Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 1.01Å | 1.00Å | |
| N01 | H9 | sing | 1.01Å | 1.00Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 114.6° | 109.5° |
| N01 | C02 | H2 | 108.2° | 109.4° |
| N01 | C02 | H3 | 108.2° | 109.5° |
| C02 | N01 | H8 | 109.5° | 111.0° |
| C02 | N01 | H9 | 109.4° | 111.0° |
| C13 | N14 | C03 | 107.3° | 109.5° |
| N14 | C13 | C05 | 106.4° | 107.9° |
| N14 | C13 | H1 | 126.8° | 126.0° |
| N14 | C03 | C02 | 123.3° | 125.5° |
| N14 | C03 | N04 | 109.9° | 109.0° |
| C02 | C03 | N04 | 126.8° | 125.5° |
| C03 | C02 | H2 | 108.2° | 109.5° |
| C03 | C02 | H3 | 108.2° | 109.5° |
| C13 | C05 | N04 | 109.0° | 106.5° |
| C13 | C05 | C06 | 128.7° | 126.8° |
| C05 | C13 | H1 | 126.8° | 126.1° |
| C03 | N04 | C05 | 107.4° | 107.1° |
| C03 | N04 | H11 | 126.3° | 126.5° |
| N04 | C05 | C06 | 122.3° | 126.7° |
| C05 | N04 | H11 | 126.3° | 126.4° |
| C05 | C06 | C12 | 121.3° | 120.1° |
| C05 | C06 | C07 | 122.1° | 120.2° |
| C12 | C06 | C07 | 116.6° | 119.7° |
| C06 | C12 | C11 | 122.7° | 119.9° |
| C06 | C12 | H7 | 118.7° | 120.1° |
| C06 | C07 | C08 | 122.8° | 119.9° |
| C06 | C07 | H4 | 118.6° | 120.0° |
| C12 | C11 | C09 | 117.5° | 120.2° |
| C12 | C11 | H6 | 121.2° | 119.9° |
| C11 | C12 | H7 | 118.6° | 120.1° |
| C07 | C08 | C09 | 118.2° | 120.2° |
| C08 | C07 | H4 | 118.6° | 120.1° |
| C07 | C08 | H5 | 120.9° | 119.9° |
| C11 | C09 | C08 | 122.2° | 120.2° |
| C11 | C09 | F10 | 118.4° | 119.9° |
| C09 | C11 | H6 | 121.3° | 119.9° |
| C08 | C09 | F10 | 119.5° | 119.9° |
| C09 | C08 | H5 | 120.9° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.5° |
| H8 | N01 | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N14 | 102.9° | 84.6° |
| N01 | C02 | C03 | H2 | 120.7° | 119.9° |
| N01 | C02 | C03 | H3 | 120.8° | 120.1° |
| N01 | C02 | C03 | N04 | 75.2° | 95.0° |
| N01 | C02 | H2 | H3 | 117.7° | 120.0° |
| C02 | N01 | H8 | H9 | 120.0° | 124.0° |
| C13 | N14 | C03 | C02 | 179.0° | 179.9° |
| N14 | C13 | C05 | H1 | 180.0° | 179.8° |
| C13 | N14 | C03 | N04 | 0.7° | 0.4° |
| N14 | C13 | C05 | N04 | 0.3° | 0.3° |
| N14 | C13 | C05 | C06 | 178.9° | 179.8° |
| N14 | C03 | C02 | N04 | 178.0° | 179.7° |
| C03 | N14 | C13 | C05 | 0.6° | 0.4° |
| N14 | C03 | N04 | C05 | 0.5° | 0.3° |
| C03 | N14 | C13 | H1 | 179.4° | 179.8° |
| N14 | C03 | C02 | H2 | 136.4° | 35.3° |
| N14 | C03 | C02 | H3 | 17.9° | 155.3° |
| N14 | C03 | N04 | H11 | 179.5° | 180.0° |
| C02 | C03 | N04 | C05 | 178.7° | 180.0° |
| C03 | C02 | H2 | H3 | 117.6° | 120.0° |
| C03 | C02 | N01 | H8 | 180.0° | 56.0° |
| C03 | C02 | N01 | H9 | 60.0° | 180.0° |
| C02 | C03 | N04 | H11 | 1.3° | 0.2° |
| C13 | C05 | N04 | C03 | 0.1° | 0.0° |
| C13 | C05 | N04 | C06 | 178.7° | 180.0° |
| C13 | C05 | C06 | C12 | 158.0° | 0.0° |
| C13 | C05 | C06 | C07 | 22.8° | 179.8° |
| C13 | C05 | N04 | H11 | 179.9° | 179.8° |
| C03 | N04 | C05 | H11 | 180.0° | 179.8° |
| C03 | N04 | C05 | C06 | 178.6° | 180.0° |
| N04 | C03 | C02 | H2 | 45.6° | 145.1° |
| N04 | C03 | C02 | H3 | 164.0° | 25.0° |
| N04 | C05 | C06 | C12 | 23.5° | 180.0° |
| N04 | C05 | C06 | C07 | 155.7° | 0.2° |
| N04 | C05 | C13 | H1 | 179.7° | 179.9° |
| C05 | C06 | C12 | C07 | 179.2° | 179.8° |
| C05 | C06 | C12 | C11 | 179.1° | 179.7° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C06 | C05 | C13 | H1 | 1.1° | 0.0° |
| C05 | C06 | C07 | H4 | 0.9° | 0.0° |
| C05 | C06 | C12 | H7 | 0.9° | 0.0° |
| C06 | C05 | N04 | H11 | 1.3° | 0.2° |
| C06 | C12 | C11 | H7 | 180.0° | 179.7° |
| C12 | C06 | C07 | C08 | 0.1° | 0.2° |
| C06 | C12 | C11 | C09 | 0.3° | 0.6° |
| C12 | C06 | C07 | H4 | 179.9° | 179.8° |
| C06 | C12 | C11 | H6 | 179.7° | 179.7° |
| C07 | C06 | C12 | C11 | 0.2° | 0.6° |
| C06 | C07 | C08 | H4 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H5 | 179.9° | 180.0° |
| C07 | C06 | C12 | H7 | 179.8° | 179.7° |
| C12 | C11 | C09 | H6 | 180.0° | 179.7° |
| C12 | C11 | C09 | C08 | 0.3° | 0.3° |
| C12 | C11 | C09 | F10 | 180.0° | 179.7° |
| C07 | C08 | C09 | C11 | 0.3° | 0.0° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | F10 | 180.0° | 180.0° |
| C11 | C09 | C08 | F10 | 179.7° | 180.0° |
| C11 | C09 | C08 | H5 | 179.8° | 180.0° |
| C09 | C11 | C12 | H7 | 179.7° | 179.7° |
| C09 | C08 | C07 | H4 | 179.9° | 180.0° |
| C08 | C09 | C11 | H6 | 179.7° | 180.0° |
| F10 | C09 | C08 | H5 | 0.0° | 0.0° |
| F10 | C09 | C11 | H6 | 0.1° | 0.0° |
| H2 | C02 | N01 | H8 | 59.2° | 64.0° |
| H2 | C02 | N01 | H9 | 60.7° | 60.1° |
| H3 | C02 | N01 | H8 | 59.3° | 176.0° |
| H3 | C02 | N01 | H9 | 179.2° | 59.9° |
| H4 | C07 | C08 | H5 | 0.1° | 0.0° |
| H6 | C11 | C12 | H7 | 0.3° | 0.0° |
