A1CA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C08 | doub | 1.22Å | 1.31Å | |
| C01 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C02 | sing | 1.47Å | 1.45Å | |
| C08 | O01 | sing | 1.35Å | 1.22Å | |
| C02 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | N01 | sing | 1.39Å | 1.40Å | |
| N01 | C04 | sing | 1.47Å | 1.45Å | |
| C04 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.39Å | Aromatic |
| C09 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | S01 | sing | 1.76Å | 1.73Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C08 | C02 | 119.8° | 120.0° |
| O02 | C08 | O01 | 114.5° | 120.0° |
| C07 | C01 | C02 | 119.3° | 120.0° |
| C01 | C07 | C06 | 118.3° | 120.3° |
| C07 | C01 | H1 | 120.3° | 120.1° |
| C01 | C07 | H6 | 120.9° | 119.8° |
| C01 | C02 | C08 | 118.8° | 120.2° |
| C01 | C02 | C03 | 121.5° | 119.5° |
| C02 | C01 | H1 | 120.4° | 120.0° |
| C07 | C06 | C05 | 123.3° | 120.4° |
| C07 | C06 | H5 | 118.3° | 119.7° |
| C06 | C07 | H6 | 120.8° | 119.8° |
| C02 | C08 | O01 | 125.7° | 120.0° |
| C08 | C02 | C03 | 119.7° | 120.3° |
| C08 | O01 | H11 | 109.5° | 117.0° |
| C02 | C03 | C05 | 119.4° | 119.7° |
| C02 | C03 | N01 | 121.0° | 120.1° |
| C06 | C05 | C03 | 118.2° | 120.1° |
| C06 | C05 | H4 | 120.9° | 119.9° |
| C05 | C06 | H5 | 118.3° | 119.9° |
| C05 | C03 | N01 | 119.7° | 120.2° |
| C03 | C05 | H4 | 120.9° | 120.0° |
| C03 | N01 | C04 | 121.5° | 120.0° |
| C03 | N01 | H10 | 106.4° | 120.0° |
| N01 | C04 | C10 | 107.3° | 109.5° |
| N01 | C04 | H2 | 110.0° | 109.5° |
| N01 | C04 | H3 | 110.0° | 109.5° |
| C04 | N01 | H10 | 106.4° | 120.0° |
| C04 | C10 | C11 | 128.0° | 122.6° |
| C04 | C10 | C09 | 120.2° | 122.6° |
| C10 | C04 | H2 | 110.0° | 109.5° |
| C10 | C04 | H3 | 110.0° | 109.5° |
| C11 | C10 | C09 | 111.8° | 114.9° |
| C10 | C11 | C12 | 113.9° | 114.9° |
| C10 | C11 | H8 | 123.1° | 122.5° |
| C10 | C09 | S01 | 112.0° | 109.6° |
| C10 | C09 | H7 | 124.0° | 125.2° |
| C11 | C12 | S01 | 109.8° | 109.6° |
| C12 | C11 | H8 | 123.0° | 122.6° |
| C11 | C12 | H9 | 125.1° | 125.2° |
| C09 | S01 | C12 | 92.5° | 91.0° |
| S01 | C09 | H7 | 124.0° | 125.2° |
| S01 | C12 | H9 | 125.1° | 125.2° |
| H2 | C04 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C08 | C02 | C01 | 6.8° | 174.2° |
| O02 | C08 | C02 | O01 | 178.4° | 180.0° |
| O02 | C08 | C02 | C03 | 172.4° | 5.9° |
| O02 | C08 | O01 | H11 | 0.0° | 0.1° |
| C07 | C01 | C02 | H1 | 180.0° | 179.7° |
| C01 | C07 | C06 | H6 | 180.0° | 180.0° |
| C07 | C01 | C02 | C08 | 179.1° | 180.0° |
| C07 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C07 | C06 | C05 | 1.8° | 0.0° |
| C01 | C07 | C06 | H5 | 178.3° | 180.0° |
| C02 | C01 | C07 | C06 | 0.7° | 0.0° |
| C01 | C02 | C08 | C03 | 179.3° | 179.9° |
| C01 | C02 | C08 | O01 | 174.8° | 5.8° |
| C01 | C02 | C03 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | N01 | 179.7° | 179.9° |
| C02 | C01 | C07 | H6 | 179.3° | 180.0° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | C03 | 2.1° | 0.0° |
| C06 | C07 | C01 | H1 | 179.3° | 179.8° |
| C07 | C06 | C05 | H4 | 177.9° | 180.0° |
| C08 | C02 | C03 | C05 | 178.7° | 180.0° |
| C08 | C02 | C03 | N01 | 1.0° | 0.0° |
| C08 | C02 | C01 | H1 | 0.9° | 0.3° |
| C02 | C08 | O01 | H11 | 178.4° | 180.0° |
| O01 | C08 | C02 | C03 | 5.9° | 174.1° |
| C02 | C03 | C05 | C06 | 1.5° | 0.0° |
| C02 | C03 | C05 | N01 | 179.7° | 180.0° |
| C02 | C03 | N01 | C04 | 162.9° | 174.4° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C02 | C03 | C05 | H4 | 178.6° | 180.0° |
| C02 | C03 | N01 | H10 | 75.4° | 5.6° |
| C06 | C05 | C03 | H4 | 180.0° | 180.0° |
| C06 | C05 | C03 | N01 | 178.8° | 179.9° |
| C05 | C06 | C07 | H6 | 178.2° | 180.0° |
| C05 | C03 | N01 | C04 | 16.8° | 5.5° |
| C03 | C05 | C06 | H5 | 177.9° | 180.0° |
| C05 | C03 | N01 | H10 | 104.9° | 174.4° |
| C03 | N01 | C04 | H10 | 121.7° | 179.9° |
| C03 | N01 | C04 | C10 | 166.8° | 180.0° |
| C03 | N01 | C04 | H2 | 47.1° | 60.0° |
| C03 | N01 | C04 | H3 | 73.5° | 60.0° |
| N01 | C03 | C05 | H4 | 1.2° | 0.1° |
| N01 | C04 | C10 | H2 | 119.7° | 120.0° |
| N01 | C04 | C10 | H3 | 119.7° | 120.0° |
| N01 | C04 | C10 | C11 | 51.1° | 90.0° |
| N01 | C04 | C10 | C09 | 131.1° | 89.7° |
| N01 | C04 | H2 | H3 | 121.0° | 120.0° |
| C04 | C10 | C11 | C09 | 178.0° | 179.7° |
| C04 | C10 | C11 | C12 | 179.1° | 179.7° |
| C04 | C10 | C09 | S01 | 179.0° | 179.7° |
| C10 | C04 | H2 | H3 | 121.0° | 120.0° |
| C04 | C10 | C09 | H7 | 1.0° | 0.3° |
| C04 | C10 | C11 | H8 | 0.9° | 0.2° |
| C10 | C04 | N01 | H10 | 71.5° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C09 | S01 | 0.8° | 0.0° |
| C10 | C11 | C12 | S01 | 0.8° | 0.0° |
| C11 | C10 | C04 | H2 | 68.6° | 150.0° |
| C11 | C10 | C04 | H3 | 170.7° | 30.0° |
| C11 | C10 | C09 | H7 | 179.2° | 180.0° |
| C10 | C11 | C12 | H9 | 179.2° | 180.0° |
| C09 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C09 | S01 | H7 | 180.0° | 180.0° |
| C10 | C09 | S01 | C12 | 0.3° | 0.0° |
| C09 | C10 | C04 | H2 | 109.2° | 30.3° |
| C09 | C10 | C04 | H3 | 11.4° | 150.3° |
| C09 | C10 | C11 | H8 | 179.0° | 180.0° |
| C11 | C12 | S01 | C09 | 0.3° | 0.0° |
| C11 | C12 | S01 | H9 | 180.0° | 179.9° |
| C09 | S01 | C12 | H9 | 179.7° | 180.0° |
| C12 | S01 | C09 | H7 | 179.7° | 180.0° |
| S01 | C12 | C11 | H8 | 179.2° | 180.0° |
| H1 | C01 | C07 | H6 | 0.8° | 0.3° |
| H2 | C04 | N01 | H10 | 168.8° | 120.1° |
| H3 | C04 | N01 | H10 | 48.2° | 119.9° |
| H4 | C05 | C06 | H5 | 2.1° | 0.0° |
| H5 | C06 | C07 | H6 | 1.7° | 0.0° |
| H8 | C11 | C12 | H9 | 0.8° | 0.1° |
