A1CPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.41Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C08 | O09 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S14 | sing | 1.71Å | 1.72Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C05 | O09 | sing | 1.34Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C10 | S14 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C02 | sing | 1.47Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 107.1° | 106.9° |
| C07 | C06 | C05 | 106.7° | 106.8° |
| C07 | C06 | H4 | 126.6° | 126.6° |
| C06 | C07 | H5 | 126.4° | 126.5° |
| C07 | C08 | O09 | 108.4° | 108.4° |
| C08 | C07 | H5 | 126.5° | 126.6° |
| C07 | C08 | H6 | 125.8° | 125.8° |
| C06 | C05 | O09 | 108.6° | 108.4° |
| C06 | C05 | C04 | 126.3° | 125.8° |
| C05 | C06 | H4 | 126.6° | 126.6° |
| C08 | O09 | C05 | 109.2° | 109.5° |
| O09 | C08 | H6 | 125.8° | 125.8° |
| C13 | C12 | C11 | 115.3° | 115.1° |
| C12 | C13 | S14 | 106.5° | 111.0° |
| C12 | C13 | H1 | 126.7° | 124.5° |
| C13 | C12 | H8 | 122.4° | 122.5° |
| C12 | C11 | C10 | 115.4° | 113.3° |
| C12 | C11 | H7 | 122.3° | 123.3° |
| C11 | C12 | H8 | 122.4° | 122.4° |
| C13 | S14 | C10 | 96.4° | 91.6° |
| S14 | C13 | H1 | 126.8° | 124.5° |
| C11 | C10 | S14 | 106.4° | 109.1° |
| C11 | C10 | C02 | 126.7° | 125.5° |
| C10 | C11 | H7 | 122.3° | 123.3° |
| O09 | C05 | C04 | 125.0° | 125.8° |
| C05 | C04 | N03 | 112.4° | 109.5° |
| C05 | C04 | H2 | 108.7° | 109.4° |
| C05 | C04 | H3 | 108.7° | 109.5° |
| S14 | C10 | C02 | 126.9° | 125.4° |
| C10 | C02 | O01 | 119.7° | 120.0° |
| C10 | C02 | N03 | 120.2° | 120.0° |
| O01 | C02 | N03 | 120.1° | 119.9° |
| C02 | N03 | C04 | 119.9° | 120.1° |
| C02 | N03 | H9 | 120.1° | 120.0° |
| N03 | C04 | H2 | 108.8° | 109.4° |
| N03 | C04 | H3 | 108.7° | 109.5° |
| C04 | N03 | H9 | 120.0° | 119.9° |
| H2 | C04 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H5 | 180.0° | 179.8° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | O09 | 0.1° | 0.1° |
| C07 | C06 | C05 | O09 | 0.1° | 0.1° |
| C07 | C06 | C05 | C04 | 180.0° | 179.7° |
| C06 | C07 | C08 | H6 | 179.9° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.1° |
| C07 | C08 | O09 | H6 | 180.0° | 180.0° |
| C07 | C08 | O09 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| C06 | C05 | O09 | C08 | 0.2° | 0.0° |
| C06 | C05 | O09 | C04 | 179.9° | 179.8° |
| C06 | C05 | C04 | N03 | 38.7° | 90.3° |
| C06 | C05 | C04 | H2 | 159.1° | 149.8° |
| C06 | C05 | C04 | H3 | 81.7° | 29.8° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C08 | O09 | C05 | C04 | 179.9° | 179.7° |
| O09 | C08 | C07 | H5 | 179.9° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | S14 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | S14 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C11 | C12 | C13 | S14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | S14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C02 | 179.7° | 179.8° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C13 | S14 | C10 | C11 | 0.1° | 0.0° |
| C13 | S14 | C10 | C02 | 179.7° | 179.7° |
| S14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | S14 | C02 | 179.6° | 179.7° |
| C11 | C10 | C02 | O01 | 12.1° | 0.3° |
| C11 | C10 | C02 | N03 | 168.3° | 179.8° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| O09 | C05 | C04 | N03 | 141.4° | 90.0° |
| O09 | C05 | C04 | H2 | 21.0° | 30.0° |
| O09 | C05 | C04 | H3 | 98.2° | 150.0° |
| O09 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | O09 | C08 | H6 | 179.8° | 180.0° |
| C05 | C04 | N03 | C02 | 99.7° | 180.0° |
| C05 | C04 | N03 | H2 | 120.4° | 120.0° |
| C05 | C04 | N03 | H3 | 120.4° | 120.1° |
| C05 | C04 | H2 | H3 | 118.7° | 120.0° |
| C04 | C05 | C06 | H4 | 0.0° | 0.2° |
| C05 | C04 | N03 | H9 | 80.3° | 0.1° |
| S14 | C10 | C02 | O01 | 167.4° | 180.0° |
| S14 | C10 | C02 | N03 | 12.2° | 0.0° |
| C10 | S14 | C13 | H1 | 180.0° | 180.0° |
| S14 | C10 | C11 | H7 | 179.9° | 179.9° |
| C10 | C02 | O01 | N03 | 179.6° | 180.0° |
| C10 | C02 | N03 | C04 | 179.4° | 180.0° |
| C02 | C10 | C11 | H7 | 0.3° | 0.3° |
| C10 | C02 | N03 | H9 | 0.5° | 0.1° |
| O01 | C02 | N03 | C04 | 0.2° | 0.1° |
| O01 | C02 | N03 | H9 | 179.9° | 179.9° |
| C02 | N03 | C04 | H9 | 180.0° | 179.9° |
| C02 | N03 | C04 | H2 | 139.8° | 60.0° |
| C02 | N03 | C04 | H3 | 20.7° | 59.9° |
| N03 | C04 | H2 | H3 | 118.7° | 120.0° |
| H1 | C13 | C12 | H8 | 0.0° | 0.1° |
| H2 | C04 | N03 | H9 | 40.2° | 120.1° |
| H3 | C04 | N03 | H9 | 159.3° | 120.0° |
| H4 | C06 | C07 | H5 | 0.0° | 0.1° |
| H5 | C07 | C08 | H6 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 0.1° | 0.1° |
