A1CPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.81Å | 1.82Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| S02 | C04 | sing | 1.81Å | 1.82Å | |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C07 | sing | 1.41Å | 1.37Å | Aromatic |
| C12 | N13 | sing | 1.36Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.36Å | Aromatic |
| N13 | C05 | doub | 1.30Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.36Å | 1.32Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| 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 | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N06 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | O03 | 120.5° | 109.5° |
| C01 | S02 | C04 | 119.4° | 103.0° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| S02 | C01 | H4 | 109.5° | 109.5° |
| O03 | S02 | C04 | 120.2° | 109.4° |
| S02 | C04 | C05 | 110.8° | 109.5° |
| S02 | C04 | H5 | 109.1° | 109.5° |
| S02 | C04 | H6 | 109.1° | 109.5° |
| C09 | C10 | C11 | 120.6° | 120.7° |
| C10 | C09 | C08 | 119.7° | 120.4° |
| C09 | C10 | H1 | 119.7° | 119.6° |
| C10 | C09 | H8 | 120.2° | 119.8° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C11 | C10 | H1 | 119.7° | 119.7° |
| C10 | C11 | H9 | 120.2° | 120.1° |
| C09 | C08 | C07 | 119.7° | 119.7° |
| C09 | C08 | H7 | 120.1° | 120.1° |
| C08 | C09 | H8 | 120.1° | 119.8° |
| C11 | C12 | C07 | 119.9° | 119.4° |
| C11 | C12 | N13 | 133.2° | 133.6° |
| C12 | C11 | H9 | 120.2° | 120.0° |
| C08 | C07 | C12 | 120.5° | 119.8° |
| C08 | C07 | N06 | 132.9° | 134.2° |
| C07 | C08 | H7 | 120.1° | 120.2° |
| C07 | C12 | N13 | 107.0° | 106.9° |
| C12 | C07 | N06 | 106.6° | 106.0° |
| C12 | N13 | C05 | 108.6° | 109.7° |
| C07 | N06 | C05 | 109.0° | 107.3° |
| C07 | N06 | H10 | 125.5° | 126.3° |
| N13 | C05 | N06 | 108.9° | 110.1° |
| N13 | C05 | C04 | 125.1° | 124.9° |
| N06 | C05 | C04 | 126.0° | 124.9° |
| C05 | N06 | H10 | 125.5° | 126.4° |
| C05 | C04 | H5 | 109.1° | 109.5° |
| C05 | C04 | H6 | 109.1° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | O03 | C04 | 179.8° | 112.2° |
| C01 | S02 | C04 | C05 | 64.7° | 180.0° |
| S02 | C01 | H2 | H3 | 120.0° | 119.9° |
| S02 | C01 | H2 | H4 | 120.0° | 120.1° |
| S02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C01 | S02 | C04 | H5 | 175.1° | 60.0° |
| C01 | S02 | C04 | H6 | 55.5° | 60.0° |
| O03 | S02 | C04 | C05 | 115.5° | 63.6° |
| O03 | S02 | C01 | H2 | 0.0° | 56.5° |
| O03 | S02 | C01 | H3 | 120.0° | 176.4° |
| O03 | S02 | C01 | H4 | 120.0° | 63.6° |
| O03 | S02 | C04 | H5 | 4.7° | 56.4° |
| O03 | S02 | C04 | H6 | 124.4° | 176.4° |
| S02 | C04 | C05 | N13 | 82.3° | 90.0° |
| S02 | C04 | C05 | N06 | 98.0° | 89.9° |
| S02 | C04 | C05 | H5 | 120.2° | 120.1° |
| S02 | C04 | C05 | H6 | 120.2° | 120.0° |
| C04 | S02 | C01 | H2 | 179.9° | 59.9° |
| C04 | S02 | C01 | H3 | 60.1° | 60.0° |
| C04 | S02 | C01 | H4 | 59.8° | 180.0° |
| S02 | C04 | H5 | H6 | 119.4° | 120.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H7 | 179.9° | 179.9° |
| C09 | C10 | C11 | H9 | 179.7° | 179.9° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C07 | 0.2° | 0.0° |
| C10 | C11 | C12 | N13 | 180.0° | 180.0° |
| C11 | C10 | C09 | H8 | 179.7° | 180.0° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C09 | C08 | C07 | C12 | 0.0° | 0.0° |
| C09 | C08 | C07 | N06 | 179.9° | 180.0° |
| C08 | C09 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C07 | C08 | 0.1° | 0.0° |
| C11 | C12 | C07 | N13 | 179.9° | 180.0° |
| C11 | C12 | C07 | N06 | 180.0° | 180.0° |
| C11 | C12 | N13 | C05 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C08 | C07 | C12 | N06 | 179.9° | 180.0° |
| C08 | C07 | C12 | N13 | 179.9° | 180.0° |
| C08 | C07 | N06 | C05 | 180.0° | 179.9° |
| C07 | C08 | C09 | H8 | 179.9° | 180.0° |
| C08 | C07 | N06 | H10 | 0.0° | 0.0° |
| C07 | C12 | N13 | C05 | 0.2° | 0.0° |
| C12 | C07 | N06 | C05 | 0.1° | 0.0° |
| C12 | C07 | C08 | H7 | 180.0° | 179.9° |
| C07 | C12 | C11 | H9 | 179.8° | 179.9° |
| C12 | C07 | N06 | H10 | 179.9° | 180.0° |
| N13 | C12 | C07 | N06 | 0.1° | 0.0° |
| C12 | N13 | C05 | N06 | 0.1° | 0.1° |
| C12 | N13 | C05 | C04 | 179.8° | 180.0° |
| N13 | C12 | C11 | H9 | 0.1° | 0.1° |
| C07 | N06 | C05 | N13 | 0.0° | 0.0° |
| C07 | N06 | C05 | H10 | 180.0° | 180.0° |
| C07 | N06 | C05 | C04 | 179.7° | 180.0° |
| N06 | C07 | C08 | H7 | 0.1° | 0.0° |
| N13 | C05 | N06 | C04 | 179.7° | 179.9° |
| N13 | C05 | C04 | H5 | 157.5° | 30.1° |
| N13 | C05 | C04 | H6 | 37.8° | 150.0° |
| N13 | C05 | N06 | H10 | 180.0° | 180.0° |
| N06 | C05 | C04 | H5 | 22.1° | 150.0° |
| N06 | C05 | C04 | H6 | 141.8° | 30.1° |
| C05 | C04 | H5 | H6 | 119.4° | 119.9° |
| C04 | C05 | N06 | H10 | 0.3° | 0.1° |
| H1 | C10 | C09 | H8 | 0.3° | 0.3° |
| H1 | C10 | C11 | H9 | 0.4° | 0.2° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H7 | C08 | C09 | H8 | 0.1° | 0.0° |
