A1CPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| C04 | S02 | sing | 1.82Å | 1.71Å | |
| C04 | C05 | sing | 1.53Å | 1.47Å | |
| S02 | O01 | doub | 1.42Å | 1.47Å | |
| S02 | N08 | sing | 1.66Å | 1.68Å | |
| BR13 | C12 | sing | 1.89Å | 1.94Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.45Å | |
| N08 | C07 | sing | 1.47Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.56Å | |
| C06 | C07 | sing | 1.53Å | 1.63Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | C04 | 106.5° | 110.8° |
| O03 | S02 | O01 | 117.8° | 121.3° |
| O03 | S02 | N08 | 107.1° | 104.6° |
| S02 | C04 | C05 | 113.5° | 108.4° |
| C04 | S02 | O01 | 109.0° | 110.7° |
| C04 | S02 | N08 | 108.3° | 102.9° |
| S02 | C04 | H3 | 108.4° | 109.7° |
| S02 | C04 | H4 | 108.4° | 109.7° |
| C04 | C05 | C06 | 112.9° | 109.8° |
| C05 | C04 | H3 | 108.4° | 109.7° |
| C05 | C04 | H4 | 108.5° | 109.7° |
| C04 | C05 | H5 | 108.6° | 109.4° |
| C04 | C05 | H6 | 108.6° | 109.4° |
| O01 | S02 | N08 | 107.7° | 104.6° |
| S02 | N08 | C09 | 122.6° | 121.0° |
| S02 | N08 | C07 | 113.9° | 118.0° |
| BR13 | C12 | C14 | 117.9° | 119.9° |
| BR13 | C12 | C11 | 121.3° | 119.9° |
| C14 | C12 | C11 | 120.8° | 120.1° |
| C12 | C14 | C15 | 119.7° | 120.1° |
| C12 | C14 | H12 | 120.2° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C14 | C15 | C09 | 119.9° | 119.9° |
| C14 | C15 | H2 | 120.0° | 120.1° |
| C15 | C14 | H12 | 120.2° | 119.9° |
| C11 | C10 | C09 | 119.5° | 119.9° |
| C11 | C10 | H1 | 120.3° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C15 | C09 | C10 | 120.7° | 119.9° |
| C15 | C09 | N08 | 117.8° | 120.1° |
| C09 | C15 | H2 | 120.1° | 120.0° |
| C10 | C09 | N08 | 121.5° | 120.0° |
| C09 | C10 | H1 | 120.3° | 120.1° |
| C09 | N08 | C07 | 123.6° | 121.0° |
| N08 | C07 | C06 | 112.3° | 109.5° |
| N08 | C07 | H9 | 108.8° | 109.5° |
| N08 | C07 | H10 | 108.8° | 109.5° |
| C05 | C06 | C07 | 112.4° | 110.7° |
| C06 | C05 | H5 | 108.6° | 109.5° |
| C06 | C05 | H6 | 108.6° | 109.4° |
| C05 | C06 | H7 | 108.7° | 109.2° |
| C05 | C06 | H8 | 108.7° | 109.2° |
| C07 | C06 | H7 | 108.7° | 109.2° |
| C07 | C06 | H8 | 108.7° | 109.2° |
| C06 | C07 | H9 | 108.7° | 109.5° |
| C06 | C07 | H10 | 108.8° | 109.4° |
| H3 | C04 | H4 | 109.5° | 109.8° |
| H5 | C05 | H6 | 109.5° | 109.4° |
| H7 | C06 | H8 | 109.5° | 109.2° |
| H9 | C07 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | C04 | O01 | 128.1° | 137.5° |
| O03 | S02 | C04 | N08 | 114.9° | 111.3° |
| O03 | S02 | C04 | C05 | 164.1° | 62.7° |
| O03 | S02 | O01 | N08 | 121.2° | 117.5° |
| O03 | S02 | N08 | C09 | 19.0° | 112.8° |
| O03 | S02 | N08 | C07 | 161.3° | 67.2° |
| O03 | S02 | C04 | H3 | 75.3° | 57.0° |
| O03 | S02 | C04 | H4 | 43.5° | 177.6° |
| S02 | C04 | C05 | H3 | 120.6° | 119.7° |
| S02 | C04 | C05 | H4 | 120.6° | 119.7° |
| C04 | S02 | O01 | N08 | 117.4° | 110.2° |
| C04 | S02 | N08 | C09 | 133.5° | 131.4° |
| C04 | S02 | N08 | C07 | 46.8° | 48.6° |
| S02 | C04 | C05 | C06 | 55.9° | 61.7° |
| S02 | C04 | H3 | H4 | 118.1° | 120.6° |
| S02 | C04 | C05 | H5 | 64.6° | 178.1° |
| S02 | C04 | C05 | H6 | 176.4° | 58.3° |
| C05 | C04 | S02 | O01 | 67.8° | 159.8° |
| C05 | C04 | S02 | N08 | 49.2° | 48.6° |
| C04 | C05 | C06 | H5 | 120.5° | 120.1° |
| C04 | C05 | C06 | H6 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 57.6° | 70.2° |
| C05 | C04 | H3 | H4 | 118.2° | 120.5° |
| C04 | C05 | H5 | H6 | 118.4° | 119.8° |
| C04 | C05 | C06 | H7 | 178.0° | 50.1° |
| C04 | C05 | C06 | H8 | 62.9° | 169.4° |
| O01 | S02 | N08 | C09 | 108.7° | 15.6° |
| O01 | S02 | N08 | C07 | 71.1° | 164.4° |
| O01 | S02 | C04 | H3 | 52.8° | 80.5° |
| O01 | S02 | C04 | H4 | 171.6° | 40.1° |
| S02 | N08 | C09 | C15 | 66.7° | 155.0° |
| S02 | N08 | C09 | C10 | 113.3° | 24.9° |
| S02 | N08 | C09 | C07 | 179.7° | 180.0° |
| S02 | N08 | C07 | C06 | 50.7° | 57.5° |
| N08 | S02 | C04 | H3 | 169.8° | 168.3° |
| N08 | S02 | C04 | H4 | 71.4° | 71.1° |
| S02 | N08 | C07 | H9 | 171.1° | 177.5° |
| S02 | N08 | C07 | H10 | 69.7° | 62.5° |
| BR13 | C12 | C14 | C11 | 179.9° | 179.7° |
| BR13 | C12 | C14 | C15 | 179.9° | 180.0° |
| BR13 | C12 | C11 | C10 | 179.8° | 179.7° |
| BR13 | C12 | C11 | H11 | 0.2° | 0.3° |
| BR13 | C12 | C14 | H12 | 0.1° | 0.3° |
| C12 | C14 | C15 | H12 | 180.0° | 179.7° |
| C14 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C14 | C15 | C09 | 0.1° | 0.5° |
| C12 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C12 | C11 | H11 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 0.0° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C12 | C14 | H12 | 180.0° | 180.0° |
| C14 | C15 | C09 | H2 | 180.0° | 179.5° |
| C14 | C15 | C09 | C10 | 0.1° | 0.5° |
| C14 | C15 | C09 | N08 | 179.9° | 179.5° |
| C11 | C10 | C09 | C15 | 0.0° | 0.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | N08 | 180.0° | 179.8° |
| C15 | C09 | C10 | N08 | 180.0° | 180.0° |
| C15 | C09 | N08 | C07 | 113.0° | 25.0° |
| C15 | C09 | C10 | H1 | 180.0° | 179.9° |
| C09 | C15 | C14 | H12 | 179.9° | 179.7° |
| C10 | C09 | N08 | C07 | 67.0° | 155.0° |
| C10 | C09 | C15 | H2 | 179.9° | 180.0° |
| C09 | C10 | C11 | H11 | 179.9° | 180.0° |
| C09 | N08 | C07 | C06 | 129.6° | 122.6° |
| N08 | C09 | C10 | H1 | 0.0° | 0.1° |
| N08 | C09 | C15 | H2 | 0.1° | 0.0° |
| C09 | N08 | C07 | H9 | 9.2° | 2.5° |
| C09 | N08 | C07 | H10 | 110.0° | 117.4° |
| N08 | C07 | C06 | C05 | 54.5° | 64.3° |
| N08 | C07 | C06 | H9 | 120.4° | 120.1° |
| N08 | C07 | C06 | H10 | 120.4° | 120.0° |
| N08 | C07 | C06 | H7 | 175.0° | 56.0° |
| N08 | C07 | C06 | H8 | 65.9° | 175.4° |
| N08 | C07 | H9 | H10 | 118.7° | 120.0° |
| C05 | C06 | C07 | H7 | 120.4° | 120.3° |
| C05 | C06 | C07 | H8 | 120.5° | 120.3° |
| C06 | C05 | C04 | H3 | 176.4° | 178.6° |
| C06 | C05 | C04 | H4 | 64.7° | 58.0° |
| C06 | C05 | H5 | H6 | 118.5° | 119.8° |
| C05 | C06 | H7 | H8 | 118.7° | 119.4° |
| C05 | C06 | C07 | H9 | 174.9° | 175.6° |
| C05 | C06 | C07 | H10 | 65.9° | 55.7° |
| C07 | C06 | C05 | H5 | 62.9° | 169.6° |
| C07 | C06 | C05 | H6 | 178.1° | 49.8° |
| C07 | C06 | H7 | H8 | 118.6° | 119.4° |
| C06 | C07 | H9 | H10 | 118.7° | 119.9° |
| H1 | C10 | C11 | H11 | 0.1° | 0.3° |
| H2 | C15 | C14 | H12 | 0.1° | 0.3° |
| H3 | C04 | C05 | H5 | 55.9° | 58.4° |
| H3 | C04 | C05 | H6 | 63.0° | 61.4° |
| H4 | C04 | C05 | H5 | 174.8° | 62.2° |
| H4 | C04 | C05 | H6 | 55.8° | 178.0° |
| H5 | C05 | C06 | H7 | 57.5° | 70.1° |
| H5 | C05 | C06 | H8 | 176.6° | 49.3° |
| H6 | C05 | C06 | H7 | 61.5° | 170.1° |
| H6 | C05 | C06 | H8 | 57.6° | 70.5° |
| H7 | C06 | C07 | H9 | 64.6° | 64.1° |
| H7 | C06 | C07 | H10 | 54.5° | 176.0° |
| H8 | C06 | C07 | H9 | 54.5° | 55.3° |
| H8 | C06 | C07 | H10 | 173.6° | 64.6° |
