A1CFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.37Å | |
| C07 | N08 | sing | 1.46Å | 1.46Å | |
| N08 | C09 | sing | 1.39Å | 1.39Å | |
| C09 | N14 | doub | 1.32Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 120.5° | 120.1° |
| C04 | C05 | C06 | 119.9° | 120.1° |
| C05 | C04 | H5 | 119.8° | 119.9° |
| C04 | C05 | H6 | 120.0° | 120.0° |
| C04 | C03 | C02 | 118.7° | 119.9° |
| C04 | C03 | H4 | 120.6° | 120.1° |
| C03 | C04 | H5 | 119.8° | 120.0° |
| C05 | C06 | C07 | 123.0° | 120.0° |
| C05 | C06 | C15 | 120.1° | 120.1° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| C03 | C02 | C15 | 121.9° | 119.9° |
| C03 | C02 | O01 | 120.0° | 120.1° |
| C02 | C03 | H4 | 120.7° | 120.0° |
| C07 | C06 | C15 | 116.9° | 119.9° |
| C06 | C07 | N08 | 112.8° | 109.5° |
| C06 | C07 | H7 | 108.6° | 109.5° |
| C06 | C07 | H8 | 108.6° | 109.4° |
| C06 | C15 | C02 | 118.9° | 119.9° |
| C06 | C15 | H3 | 120.5° | 120.0° |
| C15 | C02 | O01 | 118.2° | 120.0° |
| C02 | C15 | H3 | 120.5° | 120.0° |
| C02 | O01 | H12 | 109.5° | 114.0° |
| C07 | N08 | C09 | 122.7° | 120.0° |
| N08 | C07 | H7 | 108.6° | 109.5° |
| N08 | C07 | H8 | 108.6° | 109.5° |
| C07 | N08 | H11 | 106.1° | 120.0° |
| N08 | C09 | N14 | 115.3° | 119.7° |
| N08 | C09 | C10 | 122.5° | 119.7° |
| C09 | N08 | H11 | 106.1° | 120.0° |
| N14 | C09 | C10 | 122.1° | 120.6° |
| C09 | N14 | C13 | 117.9° | 121.6° |
| C09 | C10 | C11 | 118.1° | 119.1° |
| C09 | C10 | H1 | 120.9° | 120.5° |
| N14 | C13 | C12 | 124.2° | 120.8° |
| N14 | C13 | H2 | 117.9° | 119.6° |
| C10 | C11 | C12 | 120.3° | 118.5° |
| C11 | C10 | H1 | 120.9° | 120.4° |
| C10 | C11 | H9 | 119.9° | 120.7° |
| C13 | C12 | C11 | 117.4° | 119.3° |
| C12 | C13 | H2 | 117.9° | 119.6° |
| C13 | C12 | H10 | 121.3° | 120.3° |
| C12 | C11 | H9 | 119.9° | 120.7° |
| C11 | C12 | H10 | 121.3° | 120.3° |
| H7 | C07 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H5 | 180.0° | 179.8° |
| C04 | C05 | C06 | H6 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C04 | C05 | C06 | C15 | 0.4° | 0.6° |
| C05 | C04 | C03 | H4 | 179.2° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C15 | 0.8° | 0.0° |
| C04 | C03 | C02 | O01 | 179.5° | 179.9° |
| C03 | C04 | C05 | H6 | 179.8° | 180.0° |
| C05 | C06 | C07 | C15 | 179.3° | 179.4° |
| C05 | C06 | C15 | C02 | 0.4° | 0.6° |
| C05 | C06 | C07 | N08 | 168.7° | 90.0° |
| C05 | C06 | C15 | H3 | 179.6° | 179.7° |
| C06 | C05 | C04 | H5 | 179.8° | 180.0° |
| C05 | C06 | C07 | H7 | 70.8° | 150.0° |
| C05 | C06 | C07 | H8 | 48.2° | 30.0° |
| C03 | C02 | C15 | C06 | 0.2° | 0.3° |
| C03 | C02 | C15 | O01 | 179.7° | 180.0° |
| C03 | C02 | C15 | H3 | 179.7° | 180.0° |
| C02 | C03 | C04 | H5 | 179.2° | 179.7° |
| C03 | C02 | O01 | H12 | 180.0° | 90.0° |
| C07 | C06 | C15 | C02 | 179.7° | 180.0° |
| C06 | C07 | N08 | H7 | 120.5° | 120.0° |
| C06 | C07 | N08 | H8 | 120.5° | 119.9° |
| C06 | C07 | N08 | C09 | 134.9° | 180.0° |
| C07 | C06 | C15 | H3 | 0.3° | 0.2° |
| C07 | C06 | C05 | H6 | 0.3° | 0.2° |
| C06 | C07 | H7 | H8 | 118.4° | 119.9° |
| C06 | C07 | N08 | H11 | 103.3° | 0.0° |
| C06 | C15 | C02 | H3 | 180.0° | 179.8° |
| C06 | C15 | C02 | O01 | 179.9° | 179.8° |
| C15 | C06 | C07 | N08 | 10.6° | 90.6° |
| C15 | C06 | C05 | H6 | 179.6° | 179.7° |
| C15 | C06 | C07 | H7 | 109.9° | 29.5° |
| C15 | C06 | C07 | H8 | 131.1° | 149.4° |
| C15 | C02 | C03 | H4 | 179.2° | 180.0° |
| C15 | C02 | O01 | H12 | 0.3° | 90.0° |
| O01 | C02 | C15 | H3 | 0.1° | 0.0° |
| O01 | C02 | C03 | H4 | 0.5° | 0.0° |
| C07 | N08 | C09 | H11 | 121.8° | 180.0° |
| C07 | N08 | C09 | N14 | 173.4° | 180.0° |
| C07 | N08 | C09 | C10 | 6.9° | 0.1° |
| N08 | C07 | H7 | H8 | 118.5° | 120.1° |
| N08 | C09 | N14 | C10 | 179.7° | 179.9° |
| N08 | C09 | N14 | C13 | 179.5° | 179.5° |
| N08 | C09 | C10 | C11 | 179.9° | 180.0° |
| N08 | C09 | C10 | H1 | 0.1° | 0.3° |
| C09 | N08 | C07 | H7 | 14.4° | 60.0° |
| C09 | N08 | C07 | H8 | 104.6° | 60.1° |
| N14 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | N14 | C13 | C12 | 1.1° | 0.8° |
| N14 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | N14 | C13 | H2 | 178.9° | 179.8° |
| N14 | C09 | N08 | H11 | 51.6° | 0.0° |
| C10 | C09 | N14 | C13 | 0.8° | 0.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C09 | C10 | C11 | H9 | 179.8° | 179.7° |
| C10 | C09 | N08 | H11 | 128.7° | 180.0° |
| N14 | C13 | C12 | H2 | 180.0° | 179.4° |
| N14 | C13 | C12 | C11 | 0.7° | 0.5° |
| N14 | C13 | C12 | H10 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C11 | C12 | C13 | H2 | 179.3° | 179.9° |
| H1 | C10 | C11 | H9 | 0.1° | 0.1° |
| H2 | C13 | C12 | H10 | 0.7° | 0.6° |
| H4 | C03 | C04 | H5 | 0.8° | 0.2° |
| H5 | C04 | C05 | H6 | 0.2° | 0.2° |
| H7 | C07 | N08 | H11 | 136.2° | 120.0° |
| H8 | C07 | N08 | H11 | 17.2° | 120.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.5° |
