A1BYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.36Å | 1.43Å | Aromatic |
| C03 | C01 | doub | 1.36Å | 1.38Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.40Å | Aromatic |
| N03 | C05 | doub | 1.31Å | 1.39Å | Aromatic |
| N02 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.45Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C04 | N01 | sing | 1.33Å | 1.39Å | Aromatic |
| C02 | N01 | doub | 1.31Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.45Å | |
| C07 | N04 | doub | 1.29Å | 1.33Å | Aromatic |
| C07 | S01 | sing | 1.76Å | 1.79Å | Aromatic |
| N04 | C08 | sing | 1.35Å | 1.45Å | Aromatic |
| S01 | C09 | sing | 1.76Å | 1.83Å | Aromatic |
| C08 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | O01 | sing | 1.36Å | 1.39Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H04 | sing | 1.08Å | 1.08Å | |
| C10 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H05 | sing | 1.08Å | 1.08Å | |
| C13 | H06 | sing | 1.08Å | 1.08Å | |
| O01 | H07 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | C01 | 117.9° | 119.2° |
| C03 | N02 | N03 | 131.3° | 132.3° |
| C03 | N02 | C04 | 119.3° | 119.7° |
| N02 | C03 | H03 | 121.1° | 120.4° |
| C03 | C01 | C02 | 121.6° | 119.4° |
| C03 | C01 | H01 | 119.2° | 120.3° |
| C01 | C03 | H03 | 121.0° | 120.4° |
| N02 | N03 | C05 | 106.0° | 109.3° |
| N03 | N02 | C04 | 109.3° | 108.0° |
| N03 | C05 | C06 | 108.8° | 108.9° |
| N03 | C05 | H04 | 125.6° | 125.6° |
| N02 | C04 | C06 | 107.9° | 106.7° |
| N02 | C04 | N01 | 121.0° | 120.7° |
| C01 | C02 | N01 | 118.6° | 120.2° |
| C02 | C01 | H01 | 119.2° | 120.3° |
| C01 | C02 | H02 | 120.7° | 119.9° |
| C05 | C06 | C04 | 108.0° | 107.0° |
| C05 | C06 | C07 | 121.3° | 126.5° |
| C06 | C05 | H04 | 125.6° | 125.5° |
| C06 | C04 | N01 | 131.1° | 132.5° |
| C04 | C06 | C07 | 130.7° | 126.4° |
| C04 | N01 | C02 | 121.6° | 120.8° |
| N01 | C02 | H02 | 120.7° | 119.9° |
| C06 | C07 | N04 | 125.3° | 124.8° |
| C06 | C07 | S01 | 121.2° | 124.8° |
| N04 | C07 | S01 | 113.5° | 110.3° |
| C07 | N04 | C08 | 112.6° | 117.8° |
| C07 | S01 | C09 | 90.5° | 90.5° |
| N04 | C08 | C11 | 126.3° | 128.6° |
| N04 | C08 | C09 | 115.6° | 112.9° |
| S01 | C09 | C08 | 107.8° | 108.5° |
| S01 | C09 | C10 | 130.0° | 131.1° |
| C11 | C08 | C09 | 118.1° | 118.5° |
| C08 | C11 | C13 | 120.6° | 120.5° |
| C08 | C11 | H05 | 119.7° | 119.8° |
| C08 | C09 | C10 | 122.2° | 120.4° |
| C11 | C13 | C12 | 119.8° | 120.5° |
| C13 | C11 | H05 | 119.7° | 119.8° |
| C11 | C13 | H06 | 120.1° | 119.7° |
| C09 | C10 | C12 | 119.4° | 120.1° |
| C09 | C10 | H08 | 120.3° | 119.9° |
| C13 | C12 | C10 | 119.9° | 120.0° |
| C13 | C12 | O01 | 119.9° | 120.0° |
| C12 | C13 | H06 | 120.1° | 119.8° |
| C10 | C12 | O01 | 120.2° | 120.1° |
| C12 | C10 | H08 | 120.3° | 120.0° |
| C12 | O01 | H07 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | C01 | H03 | 180.0° | 179.9° |
| C03 | N02 | N03 | C04 | 178.7° | 179.5° |
| C03 | N02 | N03 | C05 | 179.7° | 180.0° |
| N02 | C03 | C01 | C02 | 0.0° | 0.1° |
| C03 | N02 | C04 | C06 | 179.8° | 179.6° |
| C03 | N02 | C04 | N01 | 0.0° | 0.8° |
| N02 | C03 | C01 | H01 | 179.9° | 179.7° |
| C01 | C03 | N02 | N03 | 179.1° | 180.0° |
| C01 | C03 | N02 | C04 | 0.5° | 0.6° |
| C03 | C01 | C02 | H01 | 180.0° | 179.8° |
| C03 | C01 | C02 | N01 | 1.0° | 0.2° |
| C03 | C01 | C02 | H02 | 179.0° | 179.7° |
| N02 | N03 | C05 | C06 | 0.7° | 0.8° |
| N03 | N02 | C04 | C06 | 1.0° | 0.0° |
| N03 | N02 | C04 | N01 | 178.8° | 179.6° |
| N03 | N02 | C03 | H03 | 0.9° | 0.1° |
| N02 | N03 | C05 | H04 | 179.3° | 180.0° |
| C05 | N03 | N02 | C04 | 1.0° | 0.5° |
| N03 | C05 | C06 | H04 | 180.0° | 179.2° |
| N03 | C05 | C06 | C04 | 0.1° | 0.8° |
| N03 | C05 | C06 | C07 | 178.5° | 179.9° |
| N02 | C04 | C06 | C05 | 0.5° | 0.4° |
| N02 | C04 | C06 | N01 | 179.8° | 179.5° |
| N02 | C04 | N01 | C02 | 1.1° | 0.6° |
| N02 | C04 | C06 | C07 | 178.9° | 179.6° |
| C04 | N02 | C03 | H03 | 179.5° | 179.5° |
| C01 | C02 | N01 | C04 | 1.6° | 0.0° |
| C01 | C02 | N01 | H02 | 180.0° | 179.9° |
| C02 | C01 | C03 | H03 | 180.0° | 180.0° |
| C05 | C06 | C04 | C07 | 178.4° | 179.1° |
| C05 | C06 | C04 | N01 | 179.2° | 179.1° |
| C05 | C06 | C07 | N04 | 2.8° | 178.9° |
| C05 | C06 | C07 | S01 | 175.0° | 0.8° |
| C06 | C04 | N01 | C02 | 179.1° | 180.0° |
| C04 | C06 | C07 | N04 | 179.0° | 0.0° |
| C04 | C06 | C07 | S01 | 3.2° | 179.7° |
| C04 | C06 | C05 | H04 | 179.9° | 180.0° |
| N01 | C04 | C06 | C07 | 0.9° | 0.0° |
| C04 | N01 | C02 | H02 | 178.4° | 179.9° |
| N01 | C02 | C01 | H01 | 179.0° | 180.0° |
| C06 | C07 | N04 | S01 | 177.9° | 179.7° |
| C06 | C07 | N04 | C08 | 178.5° | 180.0° |
| C06 | C07 | S01 | C09 | 178.8° | 180.0° |
| C07 | C06 | C05 | H04 | 1.5° | 0.9° |
| N04 | C07 | S01 | C09 | 0.7° | 0.3° |
| C07 | N04 | C08 | C11 | 179.2° | 179.8° |
| C07 | N04 | C08 | C09 | 0.0° | 0.1° |
| S01 | C07 | N04 | C08 | 0.6° | 0.3° |
| C07 | S01 | C09 | C08 | 0.7° | 0.2° |
| C07 | S01 | C09 | C10 | 179.5° | 179.7° |
| N04 | C08 | C09 | S01 | 0.5° | 0.1° |
| N04 | C08 | C11 | C09 | 179.2° | 180.0° |
| N04 | C08 | C11 | C13 | 179.9° | 179.9° |
| N04 | C08 | C09 | C10 | 179.6° | 179.9° |
| N04 | C08 | C11 | H05 | 0.1° | 0.1° |
| S01 | C09 | C08 | C11 | 179.8° | 180.0° |
| S01 | C09 | C08 | C10 | 179.9° | 179.9° |
| S01 | C09 | C10 | C12 | 179.4° | 180.0° |
| S01 | C09 | C10 | H08 | 0.6° | 0.0° |
| C08 | C11 | C13 | H05 | 180.0° | 179.9° |
| C11 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C11 | C13 | C12 | 0.6° | 0.0° |
| C08 | C11 | C13 | H06 | 179.4° | 180.0° |
| C09 | C08 | C11 | C13 | 0.9° | 0.1° |
| C08 | C09 | C10 | C12 | 0.5° | 0.0° |
| C08 | C09 | C10 | H08 | 179.5° | 179.9° |
| C09 | C08 | C11 | H05 | 179.1° | 180.0° |
| C11 | C13 | C12 | H06 | 180.0° | 180.0° |
| C11 | C13 | C12 | C10 | 0.2° | 0.0° |
| C11 | C13 | C12 | O01 | 179.6° | 180.0° |
| C09 | C10 | C12 | C13 | 0.8° | 0.0° |
| C09 | C10 | C12 | H08 | 180.0° | 180.0° |
| C09 | C10 | C12 | O01 | 179.8° | 180.0° |
| C13 | C12 | C10 | O01 | 179.4° | 180.0° |
| C13 | C12 | C10 | H08 | 179.2° | 180.0° |
| C12 | C13 | C11 | H05 | 179.4° | 180.0° |
| C13 | C12 | O01 | H07 | 180.0° | 90.0° |
| C10 | C12 | C13 | H06 | 179.8° | 180.0° |
| C10 | C12 | O01 | H07 | 0.6° | 90.0° |
| O01 | C12 | C10 | H08 | 0.2° | 0.0° |
| O01 | C12 | C13 | H06 | 0.3° | 0.0° |
| H01 | C01 | C02 | H02 | 1.0° | 0.1° |
| H01 | C01 | C03 | H03 | 0.1° | 0.2° |
| H05 | C11 | C13 | H06 | 0.6° | 0.1° |
