A1CA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N02 | doub | 1.31Å | 1.30Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| N02 | C03 | sing | 1.34Å | 1.38Å | Aromatic |
| C07 | N01 | doub | 1.31Å | 1.30Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.42Å | 1.42Å | Aromatic |
| N01 | C04 | sing | 1.34Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.41Å | Aromatic |
| C01 | C09 | sing | 1.48Å | 1.47Å | |
| C01 | C06 | doub | 1.41Å | 1.42Å | Aromatic |
| S01 | C11 | sing | 1.71Å | 1.73Å | Aromatic |
| S01 | C12 | sing | 1.76Å | 1.71Å | Aromatic |
| N03 | C09 | sing | 1.35Å | 1.38Å | |
| N03 | C11 | sing | 1.39Å | 1.41Å | |
| C05 | C06 | sing | 1.36Å | 1.38Å | Aromatic |
| C09 | O01 | doub | 1.21Å | 1.22Å | |
| C11 | N04 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| N04 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C08 | C07 | 122.3° | 120.7° |
| C08 | N02 | C03 | 117.1° | 119.7° |
| N02 | C08 | H6 | 118.8° | 119.6° |
| C08 | C07 | N01 | 122.6° | 120.7° |
| C08 | C07 | H5 | 118.7° | 119.7° |
| C07 | C08 | H6 | 118.8° | 119.7° |
| N02 | C03 | C02 | 120.4° | 121.0° |
| N02 | C03 | C04 | 120.2° | 119.6° |
| C07 | N01 | C04 | 116.6° | 119.8° |
| N01 | C07 | H5 | 118.7° | 119.6° |
| C02 | C03 | C04 | 119.4° | 119.4° |
| C03 | C02 | C01 | 121.2° | 119.6° |
| C03 | C02 | H2 | 119.4° | 120.3° |
| C03 | C04 | N01 | 121.1° | 119.5° |
| C03 | C04 | C05 | 119.2° | 119.7° |
| N01 | C04 | C05 | 119.7° | 120.9° |
| C02 | C01 | C09 | 121.6° | 119.8° |
| C02 | C01 | C06 | 118.5° | 120.4° |
| C01 | C02 | H2 | 119.4° | 120.2° |
| C04 | C05 | C06 | 120.7° | 120.1° |
| C04 | C05 | H3 | 119.6° | 120.0° |
| C09 | C01 | C06 | 120.0° | 119.8° |
| C01 | C09 | N03 | 119.2° | 120.0° |
| C01 | C09 | O01 | 121.4° | 120.0° |
| C01 | C06 | C05 | 120.9° | 120.8° |
| C01 | C06 | H4 | 119.5° | 119.6° |
| C11 | S01 | C12 | 87.9° | 90.3° |
| S01 | C11 | N03 | 117.6° | 124.9° |
| S01 | C11 | N04 | 116.0° | 110.1° |
| S01 | C12 | C10 | 110.8° | 108.1° |
| S01 | C12 | H7 | 124.6° | 125.9° |
| C09 | N03 | C11 | 127.0° | 120.0° |
| N03 | C09 | O01 | 119.5° | 120.0° |
| C09 | N03 | H8 | 116.5° | 120.0° |
| N03 | C11 | N04 | 126.4° | 124.9° |
| C11 | N03 | H8 | 116.5° | 120.0° |
| C06 | C05 | H3 | 119.7° | 119.9° |
| C05 | C06 | H4 | 119.5° | 119.6° |
| C11 | N04 | C10 | 109.8° | 116.9° |
| C12 | C10 | N04 | 115.4° | 114.6° |
| C12 | C10 | H1 | 122.3° | 122.7° |
| C10 | C12 | H7 | 124.6° | 126.0° |
| N04 | C10 | H1 | 122.3° | 122.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C08 | C07 | H6 | 180.0° | 180.0° |
| N02 | C08 | C07 | N01 | 0.2° | 0.1° |
| C08 | N02 | C03 | C02 | 179.9° | 180.0° |
| C08 | N02 | C03 | C04 | 0.0° | 0.0° |
| N02 | C08 | C07 | H5 | 179.8° | 180.0° |
| C07 | C08 | N02 | C03 | 0.1° | 0.1° |
| C08 | C07 | N01 | H5 | 180.0° | 179.9° |
| C08 | C07 | N01 | C04 | 0.1° | 0.1° |
| N02 | C03 | C02 | C04 | 179.8° | 180.0° |
| N02 | C03 | C04 | N01 | 0.1° | 0.0° |
| N02 | C03 | C02 | C01 | 180.0° | 180.0° |
| N02 | C03 | C04 | C05 | 180.0° | 180.0° |
| N02 | C03 | C02 | H2 | 0.1° | 0.0° |
| C03 | N02 | C08 | H6 | 179.9° | 180.0° |
| C07 | N01 | C04 | C03 | 0.1° | 0.1° |
| C07 | N01 | C04 | C05 | 180.0° | 180.0° |
| N01 | C07 | C08 | H6 | 179.9° | 179.9° |
| C02 | C03 | C04 | N01 | 179.9° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C09 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.3° |
| C03 | C04 | N01 | C05 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| N01 | C04 | C05 | C06 | 180.0° | 179.7° |
| N01 | C04 | C05 | H3 | 0.0° | 0.0° |
| C04 | N01 | C07 | H5 | 179.9° | 180.0° |
| C02 | C01 | C09 | C06 | 179.8° | 179.7° |
| C02 | C01 | C09 | N03 | 43.1° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.6° |
| C02 | C01 | C09 | O01 | 137.9° | 0.3° |
| C02 | C01 | C06 | H4 | 179.9° | 179.7° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C04 | C05 | C06 | H3 | 180.0° | 179.7° |
| C04 | C05 | C06 | H4 | 179.9° | 179.7° |
| C01 | C09 | N03 | O01 | 179.0° | 180.0° |
| C01 | C09 | N03 | C11 | 179.0° | 180.0° |
| C09 | C01 | C06 | C05 | 179.9° | 179.7° |
| C09 | C01 | C02 | H2 | 0.0° | 0.0° |
| C09 | C01 | C06 | H4 | 0.1° | 0.0° |
| C01 | C09 | N03 | H8 | 1.0° | 0.0° |
| C06 | C01 | C09 | N03 | 136.6° | 0.0° |
| C01 | C06 | C05 | H4 | 180.0° | 179.6° |
| C06 | C01 | C09 | O01 | 42.4° | 180.0° |
| C06 | C01 | C02 | H2 | 179.8° | 179.7° |
| C01 | C06 | C05 | H3 | 180.0° | 179.7° |
| S01 | C11 | N03 | C09 | 168.4° | 0.1° |
| S01 | C11 | N03 | N04 | 178.8° | 179.9° |
| C11 | S01 | C12 | C10 | 0.1° | 0.2° |
| S01 | C11 | N04 | C10 | 0.5° | 0.1° |
| C11 | S01 | C12 | H7 | 179.9° | 179.9° |
| S01 | C11 | N03 | H8 | 11.6° | 179.8° |
| C12 | S01 | C11 | N03 | 179.3° | 179.9° |
| C12 | S01 | C11 | N04 | 0.4° | 0.0° |
| S01 | C12 | C10 | H7 | 180.0° | 179.9° |
| S01 | C12 | C10 | N04 | 0.1° | 0.3° |
| S01 | C12 | C10 | H1 | 179.9° | 180.0° |
| C09 | N03 | C11 | H8 | 180.0° | 179.9° |
| C09 | N03 | C11 | N04 | 10.4° | 180.0° |
| C11 | N03 | C09 | O01 | 0.0° | 0.0° |
| N03 | C11 | N04 | C10 | 179.3° | 180.0° |
| O01 | C09 | N03 | H8 | 180.0° | 180.0° |
| C11 | N04 | C10 | C12 | 0.4° | 0.3° |
| C11 | N04 | C10 | H1 | 179.6° | 180.0° |
| N04 | C11 | N03 | H8 | 169.6° | 0.0° |
| C12 | C10 | N04 | H1 | 180.0° | 179.7° |
| N04 | C10 | C12 | H7 | 179.9° | 179.8° |
| H1 | C10 | C12 | H7 | 0.1° | 0.0° |
| H3 | C05 | C06 | H4 | 0.1° | 0.0° |
| H5 | C07 | C08 | H6 | 0.2° | 0.0° |
