A1CPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N08 | sing | 1.35Å | 1.32Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| N08 | N09 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| F14 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | S15 | sing | 1.71Å | 1.72Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| N09 | C05 | doub | 1.31Å | 1.32Å | Aromatic |
| S15 | C10 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C02 | sing | 1.46Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C07 | C06 | 107.7° | 107.7° |
| C07 | N08 | N09 | 108.7° | 107.9° |
| N08 | C07 | H4 | 126.2° | 126.2° |
| C07 | N08 | H8 | 125.6° | 126.0° |
| C07 | C06 | C05 | 106.8° | 107.9° |
| C07 | C06 | H3 | 126.6° | 126.0° |
| C06 | C07 | H4 | 126.1° | 126.1° |
| N08 | N09 | C05 | 109.2° | 108.2° |
| N09 | N08 | H8 | 125.7° | 126.1° |
| C06 | C05 | N09 | 107.6° | 108.2° |
| C06 | C05 | C04 | 126.2° | 125.9° |
| C05 | C06 | H3 | 126.6° | 126.0° |
| F14 | C13 | S15 | 127.1° | 124.5° |
| F14 | C13 | C12 | 126.4° | 124.6° |
| S15 | C13 | C12 | 106.6° | 110.9° |
| C13 | S15 | C10 | 96.6° | 91.6° |
| C13 | C12 | C11 | 114.8° | 115.1° |
| C13 | C12 | H6 | 122.6° | 122.5° |
| N09 | C05 | C04 | 126.2° | 125.9° |
| S15 | C10 | C11 | 106.0° | 109.1° |
| S15 | C10 | C02 | 127.0° | 125.4° |
| C12 | C11 | C10 | 116.0° | 113.4° |
| C12 | C11 | H5 | 122.0° | 123.3° |
| C11 | C12 | H6 | 122.6° | 122.5° |
| C05 | C04 | N03 | 108.1° | 109.4° |
| C05 | C04 | H1 | 109.8° | 109.5° |
| C05 | C04 | H2 | 109.8° | 109.4° |
| C11 | C10 | C02 | 127.0° | 125.5° |
| C10 | C11 | H5 | 122.0° | 123.3° |
| C10 | C02 | O01 | 119.8° | 120.0° |
| C10 | C02 | N03 | 120.3° | 120.1° |
| O01 | C02 | N03 | 119.9° | 120.0° |
| C02 | N03 | C04 | 118.4° | 120.0° |
| C02 | N03 | H7 | 120.8° | 120.0° |
| N03 | C04 | H1 | 109.8° | 109.5° |
| N03 | C04 | H2 | 109.8° | 109.5° |
| C04 | N03 | H7 | 120.8° | 120.0° |
| H1 | C04 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H4 | 180.0° | 179.7° |
| C07 | N08 | N09 | H8 | 180.0° | 179.8° |
| N08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | N08 | N09 | C05 | 0.2° | 0.4° |
| N08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C06 | C07 | N08 | N09 | 0.1° | 0.3° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C07 | C06 | C05 | N09 | 0.2° | 0.2° |
| C07 | C06 | C05 | C04 | 179.5° | 180.0° |
| C06 | C07 | N08 | H8 | 179.9° | 179.9° |
| N08 | N09 | C05 | C06 | 0.3° | 0.4° |
| N08 | N09 | C05 | C04 | 179.5° | 179.9° |
| N09 | N08 | C07 | H4 | 179.9° | 180.0° |
| C06 | C05 | N09 | C04 | 179.3° | 179.7° |
| C06 | C05 | C04 | N03 | 72.5° | 95.0° |
| C06 | C05 | C04 | H1 | 167.7° | 145.0° |
| C06 | C05 | C04 | H2 | 47.2° | 25.0° |
| C05 | C06 | C07 | H4 | 180.0° | 179.7° |
| F14 | C13 | S15 | C12 | 180.0° | 179.8° |
| F14 | C13 | S15 | C10 | 179.8° | 180.0° |
| F14 | C13 | C12 | C11 | 179.9° | 179.9° |
| F14 | C13 | C12 | H6 | 0.1° | 0.2° |
| S15 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | S15 | C10 | C11 | 0.2° | 0.3° |
| C13 | S15 | C10 | C02 | 179.4° | 180.0° |
| S15 | C13 | C12 | H6 | 179.9° | 180.0° |
| C12 | C13 | S15 | C10 | 0.2° | 0.3° |
| C13 | C12 | C11 | H6 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| N09 | C05 | C04 | N03 | 106.6° | 85.3° |
| N09 | C05 | C04 | H1 | 13.2° | 34.7° |
| N09 | C05 | C04 | H2 | 133.6° | 154.7° |
| N09 | C05 | C06 | H3 | 179.8° | 179.8° |
| C05 | N09 | N08 | H8 | 179.7° | 179.8° |
| S15 | C10 | C11 | C12 | 0.2° | 0.2° |
| S15 | C10 | C11 | C02 | 179.2° | 179.7° |
| S15 | C10 | C02 | O01 | 4.4° | 179.7° |
| S15 | C10 | C02 | N03 | 175.1° | 0.3° |
| S15 | C10 | C11 | H5 | 179.8° | 179.8° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C02 | 179.4° | 180.0° |
| C05 | C04 | N03 | C02 | 99.9° | 180.0° |
| C05 | C04 | N03 | H1 | 119.8° | 120.0° |
| C05 | C04 | N03 | H2 | 119.8° | 120.0° |
| C05 | C04 | H1 | H2 | 120.6° | 120.0° |
| C04 | C05 | C06 | H3 | 0.6° | 0.0° |
| C05 | C04 | N03 | H7 | 80.1° | 0.0° |
| C11 | C10 | C02 | O01 | 176.6° | 0.0° |
| C11 | C10 | C02 | N03 | 3.9° | 180.0° |
| C10 | C11 | C12 | H6 | 179.9° | 179.8° |
| C10 | C02 | O01 | N03 | 179.5° | 180.0° |
| C10 | C02 | N03 | C04 | 179.3° | 180.0° |
| C02 | C10 | C11 | H5 | 0.6° | 0.1° |
| C10 | C02 | N03 | H7 | 0.7° | 0.0° |
| O01 | C02 | N03 | C04 | 0.2° | 0.0° |
| O01 | C02 | N03 | H7 | 179.8° | 179.9° |
| C02 | N03 | C04 | H7 | 180.0° | 180.0° |
| C02 | N03 | C04 | H1 | 140.3° | 60.0° |
| C02 | N03 | C04 | H2 | 19.8° | 60.0° |
| N03 | C04 | H1 | H2 | 120.6° | 120.1° |
| H1 | C04 | N03 | H7 | 39.7° | 120.0° |
| H2 | C04 | N03 | H7 | 160.1° | 120.0° |
| H3 | C06 | C07 | H4 | 0.0° | 0.3° |
| H4 | C07 | N08 | H8 | 0.1° | 0.2° |
| H5 | C11 | C12 | H6 | 0.1° | 0.2° |
