A1CSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.44Å | |
| O02 | C03 | sing | 1.35Å | 1.38Å | |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| C03 | C05 | sing | 1.47Å | 1.56Å | |
| C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.30Å | |
| C10 | C09 | doub | 1.39Å | 1.45Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N12 | sing | 1.40Å | 1.40Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.7° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C03 | O04 | 117.1° | 120.0° |
| O02 | C03 | C05 | 121.1° | 120.0° |
| O04 | C03 | C05 | 121.8° | 120.0° |
| C03 | C05 | C06 | 124.7° | 120.2° |
| C03 | C05 | C10 | 117.5° | 120.2° |
| C06 | C05 | C10 | 117.8° | 119.6° |
| C05 | C06 | C07 | 121.0° | 120.1° |
| C05 | C06 | H6 | 119.5° | 119.9° |
| C05 | C10 | O11 | 118.6° | 120.2° |
| C05 | C10 | C09 | 122.2° | 119.6° |
| C06 | C07 | C08 | 121.3° | 120.3° |
| C07 | C06 | H6 | 119.5° | 120.0° |
| C06 | C07 | H7 | 119.3° | 119.9° |
| O11 | C10 | C09 | 119.2° | 120.2° |
| C10 | O11 | H9 | 109.5° | 114.0° |
| C10 | C09 | C08 | 116.5° | 119.9° |
| C10 | C09 | N12 | 119.3° | 120.0° |
| C07 | C08 | C09 | 121.3° | 120.4° |
| C08 | C07 | H7 | 119.3° | 119.8° |
| C07 | C08 | H8 | 119.4° | 119.8° |
| C08 | C09 | N12 | 124.2° | 120.0° |
| C09 | C08 | H8 | 119.3° | 119.8° |
| C09 | N12 | H1 | 109.5° | 120.0° |
| C09 | N12 | H2 | 109.5° | 120.0° |
| H1 | N12 | H2 | 109.4° | 120.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 22.9° | 0.0° |
| C01 | O02 | C03 | C05 | 158.1° | 180.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C03 | O04 | C05 | 179.0° | 179.9° |
| O02 | C03 | C05 | C06 | 13.1° | 0.1° |
| O02 | C03 | C05 | C10 | 166.5° | 180.0° |
| C03 | O02 | C01 | H3 | 180.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O04 | C03 | C05 | C06 | 167.9° | 180.0° |
| O04 | C03 | C05 | C10 | 12.4° | 0.1° |
| C03 | C05 | C06 | C10 | 179.7° | 180.0° |
| C03 | C05 | C06 | C07 | 179.9° | 180.0° |
| C03 | C05 | C10 | O11 | 0.0° | 0.3° |
| C03 | C05 | C10 | C09 | 179.7° | 180.0° |
| C03 | C05 | C06 | H6 | 0.1° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 179.9° |
| C06 | C05 | C10 | O11 | 179.6° | 179.7° |
| C06 | C05 | C10 | C09 | 0.6° | 0.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C05 | C06 | C07 | H7 | 179.7° | 180.0° |
| C10 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | C10 | O11 | C09 | 179.8° | 179.7° |
| C05 | C10 | C09 | C08 | 0.5° | 0.1° |
| C05 | C10 | C09 | N12 | 179.8° | 180.0° |
| C10 | C05 | C06 | H6 | 179.6° | 179.9° |
| C05 | C10 | O11 | H9 | 4.9° | 89.7° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C06 | C07 | C08 | H8 | 179.7° | 180.0° |
| O11 | C10 | C09 | C08 | 179.7° | 179.7° |
| O11 | C10 | C09 | N12 | 0.4° | 0.3° |
| C10 | C09 | C08 | C07 | 0.4° | 0.1° |
| C10 | C09 | C08 | N12 | 179.2° | 179.9° |
| C10 | C09 | N12 | H1 | 180.0° | 0.0° |
| C10 | C09 | N12 | H2 | 60.0° | 179.9° |
| C10 | C09 | C08 | H8 | 179.6° | 180.0° |
| C09 | C10 | O11 | H9 | 174.9° | 90.0° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C07 | C08 | C09 | N12 | 179.6° | 180.0° |
| C08 | C07 | C06 | H6 | 179.7° | 180.0° |
| C08 | C09 | N12 | H1 | 0.8° | 179.9° |
| C08 | C09 | N12 | H2 | 119.2° | 0.0° |
| C09 | C08 | C07 | H7 | 179.7° | 179.9° |
| C09 | N12 | H1 | H2 | 120.0° | 179.9° |
| N12 | C09 | C08 | H8 | 0.4° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | C07 | H7 | 0.3° | 0.0° |
| H7 | C07 | C08 | H8 | 0.3° | 0.0° |






