A1A6F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.36Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.36Å | 1.37Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.38Å | Aromatic |
| N03 | C05 | doub | 1.31Å | 1.37Å | Aromatic |
| N02 | C04 | sing | 1.37Å | 1.43Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| C04 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | N01 | sing | 1.34Å | 1.38Å | Aromatic |
| C01 | N01 | doub | 1.31Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.47Å | |
| C07 | N04 | doub | 1.29Å | 1.32Å | Aromatic |
| C07 | S01 | sing | 1.76Å | 1.84Å | Aromatic |
| N04 | C08 | sing | 1.35Å | 1.45Å | Aromatic |
| S01 | C09 | sing | 1.76Å | 1.76Å | Aromatic |
| C08 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | H05 | sing | 1.08Å | 1.08Å | |
| C11 | H06 | sing | 1.08Å | 1.08Å | |
| C12 | H08 | sing | 1.08Å | 1.08Å | |
| C13 | H07 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | C02 | 119.5° | 119.1° |
| C03 | N02 | N03 | 131.2° | 132.2° |
| C03 | N02 | C04 | 117.7° | 119.8° |
| N02 | C03 | H03 | 120.2° | 120.5° |
| C03 | C02 | C01 | 119.3° | 119.4° |
| C03 | C02 | H02 | 120.4° | 120.3° |
| C02 | C03 | H03 | 120.3° | 120.4° |
| N02 | N03 | C05 | 104.9° | 109.4° |
| N03 | N02 | C04 | 111.0° | 108.0° |
| N03 | C05 | C06 | 113.1° | 108.8° |
| N03 | C05 | H04 | 123.4° | 125.6° |
| N02 | C04 | C06 | 106.6° | 106.8° |
| N02 | C04 | N01 | 122.5° | 120.7° |
| C02 | C01 | N01 | 122.8° | 120.2° |
| C02 | C01 | H01 | 118.6° | 119.9° |
| C01 | C02 | H02 | 120.4° | 120.3° |
| C05 | C06 | C04 | 104.4° | 107.0° |
| C05 | C06 | C07 | 126.1° | 126.5° |
| C06 | C05 | H04 | 123.5° | 125.6° |
| C06 | C04 | N01 | 131.0° | 132.5° |
| C04 | C06 | C07 | 129.5° | 126.5° |
| C04 | N01 | C01 | 118.2° | 120.9° |
| N01 | C01 | H01 | 118.6° | 120.0° |
| C06 | C07 | N04 | 130.8° | 124.8° |
| C06 | C07 | S01 | 117.8° | 124.8° |
| N04 | C07 | S01 | 111.4° | 110.3° |
| C07 | N04 | C08 | 113.4° | 117.9° |
| C07 | S01 | C09 | 91.1° | 90.5° |
| N04 | C08 | C10 | 125.9° | 128.7° |
| N04 | C08 | C09 | 115.4° | 112.9° |
| S01 | C09 | C08 | 108.7° | 108.4° |
| S01 | C09 | C11 | 130.3° | 131.2° |
| C10 | C08 | C09 | 118.7° | 118.4° |
| C08 | C10 | C12 | 120.0° | 120.4° |
| C08 | C10 | H05 | 120.0° | 119.8° |
| C08 | C09 | C11 | 121.0° | 120.4° |
| C10 | C12 | C13 | 120.6° | 120.6° |
| C12 | C10 | H05 | 120.0° | 119.8° |
| C10 | C12 | H08 | 119.7° | 119.7° |
| C09 | C11 | C13 | 119.9° | 120.2° |
| C09 | C11 | H06 | 120.0° | 119.8° |
| C12 | C13 | C11 | 119.8° | 120.0° |
| C13 | C12 | H08 | 119.7° | 119.7° |
| C12 | C13 | H07 | 120.1° | 120.0° |
| C13 | C11 | H06 | 120.0° | 119.9° |
| C11 | C13 | H07 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | C02 | H03 | 180.0° | 180.0° |
| C03 | N02 | N03 | C04 | 179.9° | 179.7° |
| C03 | N02 | N03 | C05 | 179.9° | 180.0° |
| N02 | C03 | C02 | C01 | 0.0° | 0.0° |
| C03 | N02 | C04 | C06 | 180.0° | 179.8° |
| C03 | N02 | C04 | N01 | 0.1° | 0.5° |
| N02 | C03 | C02 | H02 | 180.0° | 180.0° |
| C02 | C03 | N02 | N03 | 180.0° | 180.0° |
| C02 | C03 | N02 | C04 | 0.0° | 0.3° |
| C03 | C02 | C01 | H02 | 180.0° | 180.0° |
| C03 | C02 | C01 | N01 | 0.1° | 0.1° |
| C03 | C02 | C01 | H01 | 179.9° | 179.7° |
| N02 | N03 | C05 | C06 | 0.1° | 0.3° |
| N03 | N02 | C04 | C06 | 0.1° | 0.1° |
| N03 | N02 | C04 | N01 | 180.0° | 179.7° |
| N03 | N02 | C03 | H03 | 0.1° | 0.0° |
| N02 | N03 | C05 | H04 | 179.8° | 179.9° |
| C05 | N03 | N02 | C04 | 0.1° | 0.3° |
| N03 | C05 | C06 | H04 | 180.0° | 179.8° |
| N03 | C05 | C06 | C04 | 0.1° | 0.2° |
| N03 | C05 | C06 | C07 | 179.9° | 179.7° |
| N02 | C04 | C06 | C05 | 0.0° | 0.1° |
| N02 | C04 | C06 | N01 | 179.9° | 179.5° |
| N02 | C04 | N01 | C01 | 0.1° | 0.5° |
| N02 | C04 | C06 | C07 | 180.0° | 179.5° |
| C04 | N02 | C03 | H03 | 180.0° | 179.7° |
| C02 | C01 | N01 | C04 | 0.1° | 0.2° |
| C02 | C01 | N01 | H01 | 180.0° | 179.8° |
| C01 | C02 | C03 | H03 | 180.0° | 180.0° |
| C05 | C06 | C04 | C07 | 180.0° | 179.4° |
| C05 | C06 | C04 | N01 | 179.9° | 179.5° |
| C05 | C06 | C07 | N04 | 13.1° | 0.7° |
| C05 | C06 | C07 | S01 | 166.8° | 179.0° |
| C06 | C04 | N01 | C01 | 180.0° | 180.0° |
| C04 | C06 | C07 | N04 | 167.0° | 180.0° |
| C04 | C06 | C07 | S01 | 13.2° | 0.3° |
| C04 | C06 | C05 | H04 | 179.9° | 179.9° |
| N01 | C04 | C06 | C07 | 0.1° | 0.0° |
| C04 | N01 | C01 | H01 | 179.9° | 180.0° |
| N01 | C01 | C02 | H02 | 179.9° | 179.9° |
| C06 | C07 | N04 | S01 | 179.9° | 179.7° |
| C06 | C07 | N04 | C08 | 180.0° | 180.0° |
| C06 | C07 | S01 | C09 | 180.0° | 180.0° |
| C07 | C06 | C05 | H04 | 0.1° | 0.5° |
| N04 | C07 | S01 | C09 | 0.1° | 0.3° |
| C07 | N04 | C08 | C10 | 180.0° | 179.8° |
| C07 | N04 | C08 | C09 | 0.1° | 0.1° |
| S01 | C07 | N04 | C08 | 0.1° | 0.2° |
| C07 | S01 | C09 | C08 | 0.0° | 0.2° |
| C07 | S01 | C09 | C11 | 180.0° | 179.8° |
| N04 | C08 | C09 | S01 | 0.0° | 0.2° |
| N04 | C08 | C10 | C09 | 179.9° | 179.9° |
| N04 | C08 | C10 | C12 | 180.0° | 179.8° |
| N04 | C08 | C09 | C11 | 180.0° | 179.9° |
| N04 | C08 | C10 | H05 | 0.0° | 0.1° |
| S01 | C09 | C08 | C10 | 179.9° | 180.0° |
| S01 | C09 | C08 | C11 | 180.0° | 180.0° |
| S01 | C09 | C11 | C13 | 180.0° | 180.0° |
| S01 | C09 | C11 | H06 | 0.0° | 0.0° |
| C08 | C10 | C12 | H05 | 180.0° | 179.9° |
| C10 | C08 | C09 | C11 | 0.0° | 0.0° |
| C08 | C10 | C12 | C13 | 0.0° | 0.1° |
| C08 | C10 | C12 | H08 | 180.0° | 180.0° |
| C09 | C08 | C10 | C12 | 0.0° | 0.0° |
| C08 | C09 | C11 | C13 | 0.0° | 0.1° |
| C09 | C08 | C10 | H05 | 180.0° | 179.9° |
| C08 | C09 | C11 | H06 | 180.0° | 180.0° |
| C10 | C12 | C13 | H08 | 180.0° | 179.9° |
| C10 | C12 | C13 | C11 | 0.0° | 0.0° |
| C10 | C12 | C13 | H07 | 180.0° | 180.0° |
| C09 | C11 | C13 | C12 | 0.0° | 0.0° |
| C09 | C11 | C13 | H06 | 180.0° | 179.9° |
| C09 | C11 | C13 | H07 | 180.0° | 180.0° |
| C12 | C13 | C11 | H07 | 180.0° | 180.0° |
| C13 | C12 | C10 | H05 | 180.0° | 179.9° |
| C12 | C13 | C11 | H06 | 180.0° | 180.0° |
| C11 | C13 | C12 | H08 | 180.0° | 179.9° |
| H01 | C01 | C02 | H02 | 0.1° | 0.3° |
| H02 | C02 | C03 | H03 | 0.0° | 0.0° |
| H05 | C10 | C12 | H08 | 0.0° | 0.1° |
| H06 | C11 | C13 | H07 | 0.0° | 0.0° |
| H08 | C12 | C13 | H07 | 0.0° | 0.1° |
