A1CFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.49Å | |
| N09 | C08 | sing | 1.47Å | 1.48Å | |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| S02 | C04 | sing | 1.76Å | 1.76Å | |
| S02 | C01 | sing | 1.81Å | 1.78Å | |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C07 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H10 | sing | 1.01Å | 1.00Å | |
| N09 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | C04 | 115.7° | 103.0° |
| O03 | S02 | C01 | 115.4° | 109.4° |
| N09 | C08 | C07 | 111.7° | 109.5° |
| N09 | C08 | H7 | 108.9° | 109.4° |
| N09 | C08 | H8 | 108.9° | 109.5° |
| C08 | N09 | H10 | 109.5° | 111.0° |
| C08 | N09 | H11 | 109.5° | 111.0° |
| C06 | C05 | C04 | 121.0° | 120.0° |
| C05 | C06 | C07 | 121.3° | 120.1° |
| C06 | C05 | H5 | 119.5° | 120.1° |
| C05 | C06 | H6 | 119.4° | 120.0° |
| C05 | C04 | S02 | 125.9° | 120.0° |
| C05 | C04 | C11 | 119.0° | 120.0° |
| C04 | C05 | H5 | 119.5° | 120.0° |
| C04 | S02 | C01 | 128.8° | 103.0° |
| S02 | C04 | C11 | 115.0° | 120.0° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.4° |
| S02 | C01 | H4 | 109.5° | 109.5° |
| C06 | C07 | C08 | 119.9° | 120.0° |
| C06 | C07 | C10 | 118.6° | 120.0° |
| C07 | C06 | H6 | 119.3° | 120.0° |
| C04 | C11 | C10 | 120.4° | 120.0° |
| C04 | C11 | H9 | 119.8° | 120.0° |
| C08 | C07 | C10 | 121.5° | 120.0° |
| C07 | C08 | H7 | 108.9° | 109.4° |
| C07 | C08 | H8 | 108.9° | 109.5° |
| C07 | C10 | C11 | 119.8° | 120.0° |
| C07 | C10 | H1 | 120.1° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H9 | 119.8° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H10 | N09 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | C04 | C05 | 99.3° | 23.9° |
| O03 | S02 | C04 | C01 | 178.1° | 113.8° |
| O03 | S02 | C04 | C11 | 78.1° | 156.1° |
| O03 | S02 | C01 | H2 | 0.0° | 71.0° |
| O03 | S02 | C01 | H3 | 120.0° | 169.1° |
| O03 | S02 | C01 | H4 | 120.0° | 49.1° |
| N09 | C08 | C07 | C06 | 90.5° | 90.0° |
| N09 | C08 | C07 | H7 | 120.3° | 119.9° |
| N09 | C08 | C07 | H8 | 120.3° | 120.0° |
| N09 | C08 | C07 | C10 | 88.1° | 89.9° |
| N09 | C08 | H7 | H8 | 119.0° | 120.0° |
| C08 | N09 | H10 | H11 | 120.0° | 123.9° |
| C06 | C05 | C04 | H5 | 180.0° | 179.7° |
| C06 | C05 | C04 | S02 | 178.9° | 179.7° |
| C05 | C06 | C07 | H6 | 180.0° | 179.7° |
| C06 | C05 | C04 | C11 | 1.5° | 0.3° |
| C05 | C06 | C07 | C08 | 179.4° | 179.9° |
| C05 | C06 | C07 | C10 | 0.7° | 0.0° |
| C05 | C04 | S02 | C11 | 177.5° | 180.0° |
| C05 | C04 | S02 | C01 | 82.5° | 90.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.3° |
| C05 | C04 | C11 | C10 | 1.6° | 0.0° |
| C04 | C05 | C06 | H6 | 179.6° | 180.0° |
| C05 | C04 | C11 | H9 | 178.4° | 180.0° |
| S02 | C04 | C11 | C10 | 179.3° | 180.0° |
| C04 | S02 | C01 | H2 | 178.1° | 180.0° |
| C04 | S02 | C01 | H3 | 61.9° | 60.0° |
| C04 | S02 | C01 | H4 | 58.1° | 59.9° |
| S02 | C04 | C05 | H5 | 1.1° | 0.0° |
| S02 | C04 | C11 | H9 | 0.7° | 0.0° |
| C01 | S02 | C04 | C11 | 100.0° | 90.0° |
| S02 | C01 | H2 | H3 | 120.0° | 119.9° |
| S02 | C01 | H2 | H4 | 120.0° | 120.1° |
| S02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C06 | C07 | C08 | C10 | 178.7° | 179.9° |
| C06 | C07 | C10 | C11 | 0.6° | 0.3° |
| C06 | C07 | C10 | H1 | 179.4° | 180.0° |
| C07 | C06 | C05 | H5 | 179.7° | 180.0° |
| C06 | C07 | C08 | H7 | 29.8° | 150.1° |
| C06 | C07 | C08 | H8 | 149.2° | 30.0° |
| C04 | C11 | C10 | C07 | 0.6° | 0.3° |
| C04 | C11 | C10 | H9 | 180.0° | 180.0° |
| C04 | C11 | C10 | H1 | 179.4° | 180.0° |
| C11 | C04 | C05 | H5 | 178.5° | 180.0° |
| C08 | C07 | C10 | C11 | 179.3° | 179.8° |
| C08 | C07 | C10 | H1 | 0.7° | 0.0° |
| C08 | C07 | C06 | H6 | 0.6° | 0.2° |
| C07 | C08 | H7 | H8 | 119.0° | 120.0° |
| C07 | C08 | N09 | H10 | 180.0° | 56.0° |
| C07 | C08 | N09 | H11 | 60.0° | 180.0° |
| C07 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C07 | C06 | H6 | 179.3° | 179.7° |
| C10 | C07 | C08 | H7 | 151.5° | 30.0° |
| C10 | C07 | C08 | H8 | 32.2° | 150.0° |
| C07 | C10 | C11 | H9 | 179.4° | 179.7° |
| H1 | C10 | C11 | H9 | 0.6° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.1° |
| H5 | C05 | C06 | H6 | 0.4° | 0.3° |
| H7 | C08 | N09 | H10 | 59.7° | 63.9° |
| H7 | C08 | N09 | H11 | 60.3° | 60.0° |
| H8 | C08 | N09 | H10 | 59.7° | 176.1° |
| H8 | C08 | N09 | H11 | 179.7° | 60.0° |
