A1CPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | N13 | sing | 1.21Å | 1.36Å | Aromatic |
| O14 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| N13 | C05 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | N04 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | N04 | sing | 1.35Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.46Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | C07 | sing | 1.40Å | 1.46Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N06 | H8 | sing | 0.97Å | 1.00Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | O14 | C03 | 105.7° | 110.0° |
| O14 | N13 | C05 | 109.0° | 110.1° |
| O14 | C03 | C02 | 126.1° | 126.4° |
| O14 | C03 | N04 | 108.6° | 107.1° |
| C03 | C02 | O01 | 106.3° | 109.5° |
| C02 | C03 | N04 | 125.2° | 126.5° |
| C03 | C02 | H2 | 110.2° | 109.5° |
| C03 | C02 | H3 | 110.3° | 109.5° |
| O01 | C02 | H2 | 110.3° | 109.5° |
| O01 | C02 | H3 | 110.3° | 109.5° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| N13 | C05 | N04 | 107.7° | 107.2° |
| N13 | C05 | N06 | 126.8° | 126.4° |
| C03 | N04 | C05 | 109.0° | 105.7° |
| N04 | C05 | N06 | 125.6° | 126.4° |
| C05 | N06 | C07 | 125.0° | 120.0° |
| C05 | N06 | H8 | 117.5° | 120.0° |
| C09 | C08 | C07 | 120.5° | 119.9° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C09 | C08 | H4 | 119.8° | 120.0° |
| C08 | C09 | H5 | 120.1° | 120.0° |
| C08 | C07 | N06 | 119.1° | 120.1° |
| C08 | C07 | C12 | 119.4° | 119.8° |
| C07 | C08 | H4 | 119.7° | 120.0° |
| N06 | C07 | C12 | 121.4° | 120.1° |
| C07 | N06 | H8 | 117.5° | 120.0° |
| C09 | C10 | C11 | 120.1° | 120.1° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C07 | C12 | C11 | 120.3° | 119.9° |
| C07 | C12 | H7 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H6 | 120.0° | 120.0° |
| C12 | C11 | H6 | 120.0° | 120.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | O14 | C03 | C02 | 180.0° | 180.0° |
| N13 | O14 | C03 | N04 | 0.0° | 0.2° |
| O14 | N13 | C05 | N04 | 0.0° | 0.1° |
| O14 | N13 | C05 | N06 | 179.9° | 179.8° |
| O14 | C03 | C02 | N04 | 180.0° | 179.6° |
| O14 | C03 | C02 | O01 | 174.8° | 90.3° |
| C03 | O14 | N13 | C05 | 0.0° | 0.1° |
| O14 | C03 | N04 | C05 | 0.0° | 0.3° |
| O14 | C03 | C02 | H2 | 55.3° | 29.7° |
| O14 | C03 | C02 | H3 | 65.6° | 149.7° |
| C03 | C02 | O01 | H2 | 119.5° | 120.0° |
| C03 | C02 | O01 | H3 | 119.5° | 120.0° |
| C02 | C03 | N04 | C05 | 180.0° | 180.0° |
| C03 | C02 | H2 | H3 | 121.4° | 120.0° |
| C03 | C02 | O01 | H9 | 180.0° | 180.0° |
| O01 | C02 | C03 | N04 | 5.2° | 90.0° |
| O01 | C02 | H2 | H3 | 121.5° | 120.0° |
| N13 | C05 | N04 | C03 | 0.0° | 0.3° |
| N13 | C05 | N04 | N06 | 179.9° | 179.7° |
| N13 | C05 | N06 | C07 | 2.6° | 5.2° |
| N13 | C05 | N06 | H8 | 177.4° | 174.7° |
| C03 | N04 | C05 | N06 | 179.9° | 180.0° |
| N04 | C03 | C02 | H2 | 124.7° | 150.0° |
| N04 | C03 | C02 | H3 | 114.3° | 30.0° |
| N04 | C05 | N06 | C07 | 177.3° | 174.4° |
| N04 | C05 | N06 | H8 | 2.7° | 5.7° |
| C05 | N06 | C07 | C08 | 144.4° | 25.9° |
| C05 | N06 | C07 | H8 | 180.0° | 179.9° |
| C05 | N06 | C07 | C12 | 36.8° | 154.7° |
| C09 | C08 | C07 | H4 | 180.0° | 179.5° |
| C09 | C08 | C07 | N06 | 179.4° | 179.7° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C09 | C08 | C07 | C12 | 0.6° | 0.8° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C08 | C07 | N06 | C12 | 178.8° | 179.5° |
| C07 | C08 | C09 | C10 | 0.1° | 0.6° |
| C08 | C07 | C12 | C11 | 1.2° | 0.5° |
| C07 | C08 | C09 | H5 | 179.9° | 179.4° |
| C08 | C07 | C12 | H7 | 178.8° | 180.0° |
| C08 | C07 | N06 | H8 | 35.6° | 154.2° |
| N06 | C07 | C12 | C11 | 180.0° | 180.0° |
| N06 | C07 | C08 | H4 | 0.6° | 0.2° |
| N06 | C07 | C12 | H7 | 0.0° | 0.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C09 | C08 | H4 | 179.9° | 179.9° |
| C09 | C10 | C11 | H6 | 179.6° | 179.7° |
| C07 | C12 | C11 | C10 | 1.2° | 0.1° |
| C07 | C12 | C11 | H7 | 180.0° | 179.5° |
| C12 | C07 | C08 | H4 | 179.4° | 179.7° |
| C07 | C12 | C11 | H6 | 178.9° | 180.0° |
| C12 | C07 | N06 | H8 | 143.2° | 25.3° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C09 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 178.8° | 179.4° |
| C12 | C11 | C10 | H1 | 179.6° | 180.0° |
| H1 | C10 | C09 | H5 | 0.2° | 0.3° |
| H1 | C10 | C11 | H6 | 0.4° | 0.0° |
| H2 | C02 | O01 | H9 | 60.5° | 60.0° |
| H3 | C02 | O01 | H9 | 60.5° | 60.0° |
| H4 | C08 | C09 | H5 | 0.1° | 0.1° |
| H6 | C11 | C12 | H7 | 1.1° | 0.5° |
