A1CS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C15 | sing | 1.54Å | 1.48Å | |
| C13 | C14 | sing | 1.54Å | 1.61Å | |
| C15 | C11 | sing | 1.54Å | 1.63Å | |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | O03 | sing | 1.35Å | 1.24Å | |
| C02 | C04 | sing | 1.47Å | 1.56Å | |
| C04 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | S10 | sing | 1.76Å | 1.90Å | |
| S10 | C11 | sing | 1.81Å | 1.95Å | |
| C11 | C14 | sing | 1.54Å | 1.61Å | |
| C11 | C12 | sing | 1.53Å | 1.73Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| O03 | H5 | sing | 0.97Å | 0.95Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C14 | 94.0° | 87.1° |
| C13 | C15 | C11 | 81.5° | 87.1° |
| C15 | C13 | H1 | 113.2° | 113.6° |
| C15 | C13 | H2 | 113.2° | 113.6° |
| C13 | C15 | H3 | 115.9° | 113.7° |
| C13 | C15 | H4 | 115.9° | 113.6° |
| C13 | C14 | C11 | 78.2° | 87.1° |
| C14 | C13 | H1 | 113.2° | 113.6° |
| C14 | C13 | H2 | 113.2° | 113.6° |
| C13 | C14 | H13 | 116.6° | 113.6° |
| C13 | C14 | H14 | 116.6° | 113.6° |
| C15 | C11 | S10 | 137.7° | 113.7° |
| C15 | C11 | C14 | 88.6° | 87.1° |
| C15 | C11 | C12 | 80.8° | 113.6° |
| C11 | C15 | H3 | 115.9° | 113.6° |
| C11 | C15 | H4 | 115.9° | 113.6° |
| O01 | C02 | O03 | 126.0° | 119.9° |
| O01 | C02 | C04 | 117.2° | 120.1° |
| O03 | C02 | C04 | 116.8° | 120.0° |
| C02 | O03 | H5 | 109.5° | 117.0° |
| C02 | C04 | C05 | 119.6° | 120.2° |
| C02 | C04 | C09 | 122.1° | 120.2° |
| C05 | C04 | C09 | 118.3° | 119.6° |
| C04 | C05 | C06 | 122.6° | 119.9° |
| C04 | C05 | H6 | 118.7° | 120.0° |
| C04 | C09 | C08 | 118.9° | 119.6° |
| C04 | C09 | S10 | 126.3° | 120.2° |
| C05 | C06 | C07 | 118.5° | 120.4° |
| C06 | C05 | H6 | 118.7° | 120.1° |
| C05 | C06 | H7 | 120.8° | 119.8° |
| C06 | C07 | C08 | 119.3° | 120.4° |
| C07 | C06 | H7 | 120.7° | 119.8° |
| C06 | C07 | H8 | 120.4° | 119.8° |
| C07 | C08 | C09 | 122.4° | 120.1° |
| C08 | C07 | H8 | 120.3° | 119.8° |
| C07 | C08 | H9 | 118.8° | 120.0° |
| C08 | C09 | S10 | 114.8° | 120.2° |
| C09 | C08 | H9 | 118.8° | 119.9° |
| C09 | S10 | C11 | 117.0° | 100.0° |
| S10 | C11 | C14 | 131.9° | 113.6° |
| S10 | C11 | C12 | 112.9° | 112.9° |
| C14 | C11 | C12 | 81.0° | 113.7° |
| C11 | C14 | H13 | 116.6° | 113.6° |
| C11 | C14 | H14 | 116.6° | 113.6° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 112.9° |
| H3 | C15 | H4 | 109.5° | 112.9° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C14 | H1 | 117.3° | 114.6° |
| C15 | C13 | C14 | H2 | 117.3° | 114.5° |
| C13 | C15 | C11 | H3 | 114.8° | 114.6° |
| C13 | C15 | C11 | H4 | 114.8° | 114.6° |
| C13 | C15 | C11 | S10 | 163.5° | 140.0° |
| C15 | C13 | C14 | C11 | 32.5° | 25.4° |
| C13 | C15 | C11 | C12 | 49.5° | 89.2° |
| C15 | C13 | H1 | H2 | 127.3° | 131.2° |
| C13 | C15 | H3 | H4 | 133.5° | 131.3° |
| C15 | C13 | C14 | H13 | 81.5° | 89.1° |
| C15 | C13 | C14 | H14 | 146.6° | 140.0° |
| C13 | C14 | C11 | S10 | 164.7° | 140.0° |
| C13 | C14 | C11 | H13 | 114.1° | 114.6° |
| C13 | C14 | C11 | H14 | 114.0° | 114.6° |
| C13 | C14 | C11 | C12 | 51.9° | 89.1° |
| C14 | C13 | H1 | H2 | 127.3° | 131.3° |
| C14 | C13 | C15 | H3 | 146.3° | 140.0° |
| C14 | C13 | C15 | H4 | 83.2° | 89.1° |
| C13 | C14 | H13 | H14 | 135.1° | 131.3° |
| C15 | C11 | S10 | C09 | 27.7° | 57.3° |
| C15 | C11 | S10 | C14 | 159.4° | 97.5° |
| C15 | C11 | S10 | C12 | 101.9° | 131.2° |
| C15 | C11 | C14 | C12 | 80.9° | 114.5° |
| C11 | C15 | C13 | H1 | 148.9° | 140.0° |
| C11 | C15 | C13 | H2 | 85.8° | 89.1° |
| C11 | C15 | H3 | H4 | 133.5° | 131.1° |
| C15 | C11 | C12 | H10 | 180.0° | 66.4° |
| C15 | C11 | C12 | H11 | 60.0° | 173.6° |
| C15 | C11 | C12 | H12 | 60.0° | 53.6° |
| C15 | C11 | C14 | H13 | 85.1° | 89.2° |
| C15 | C11 | C14 | H14 | 143.0° | 140.0° |
| O01 | C02 | O03 | C04 | 180.0° | 180.0° |
| O01 | C02 | C04 | C05 | 11.1° | 179.9° |
| O01 | C02 | C04 | C09 | 168.9° | 0.3° |
| O01 | C02 | O03 | H5 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 168.9° | 0.1° |
| O03 | C02 | C04 | C09 | 11.1° | 179.7° |
| C02 | C04 | C05 | C09 | 180.0° | 179.6° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C09 | C08 | 180.0° | 179.8° |
| C02 | C04 | C09 | S10 | 0.1° | 0.0° |
| C04 | C02 | O03 | H5 | 180.0° | 180.0° |
| C02 | C04 | C05 | H6 | 0.0° | 0.2° |
| C04 | C05 | C06 | H6 | 180.0° | 179.8° |
| C04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | C04 | C09 | C08 | 0.0° | 0.6° |
| C05 | C04 | C09 | S10 | 179.9° | 179.7° |
| C04 | C05 | C06 | H7 | 179.9° | 180.0° |
| C09 | C04 | C05 | C06 | 0.0° | 0.4° |
| C04 | C09 | C08 | C07 | 0.1° | 0.6° |
| C04 | C09 | C08 | S10 | 179.9° | 179.7° |
| C04 | C09 | S10 | C11 | 170.6° | 173.7° |
| C09 | C04 | C05 | H6 | 180.0° | 179.8° |
| C04 | C09 | C08 | H9 | 179.9° | 179.7° |
| C05 | C06 | C07 | H7 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C05 | C06 | C07 | H8 | 179.8° | 180.0° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.3° |
| C07 | C06 | C05 | H6 | 179.9° | 179.9° |
| C06 | C07 | C08 | H9 | 179.8° | 180.0° |
| C07 | C08 | C09 | H9 | 180.0° | 179.8° |
| C07 | C08 | C09 | S10 | 179.8° | 179.7° |
| C08 | C07 | C06 | H7 | 179.8° | 180.0° |
| C08 | C09 | S10 | C11 | 9.5° | 6.0° |
| C09 | C08 | C07 | H8 | 179.8° | 179.7° |
| C09 | S10 | C11 | C14 | 172.9° | 154.8° |
| C09 | S10 | C11 | C12 | 74.2° | 73.9° |
| S10 | C09 | C08 | H9 | 0.2° | 0.0° |
| S10 | C11 | C14 | C12 | 112.8° | 130.9° |
| S10 | C11 | C15 | H3 | 48.7° | 105.4° |
| S10 | C11 | C15 | H4 | 81.7° | 25.4° |
| S10 | C11 | C12 | H10 | 41.8° | 64.8° |
| S10 | C11 | C12 | H11 | 161.8° | 55.2° |
| S10 | C11 | C12 | H12 | 78.2° | 175.1° |
| S10 | C11 | C14 | H13 | 81.2° | 25.4° |
| S10 | C11 | C14 | H14 | 50.6° | 105.4° |
| C11 | C14 | C13 | H1 | 149.9° | 140.0° |
| C11 | C14 | C13 | H2 | 84.8° | 89.1° |
| C14 | C11 | C15 | H3 | 146.5° | 140.0° |
| C14 | C11 | C15 | H4 | 83.1° | 89.2° |
| C14 | C11 | C12 | H10 | 90.0° | 163.9° |
| C14 | C11 | C12 | H11 | 30.0° | 76.1° |
| C14 | C11 | C12 | H12 | 150.0° | 43.9° |
| C11 | C14 | H13 | H14 | 135.1° | 131.2° |
| C12 | C11 | C15 | H3 | 65.3° | 25.4° |
| C12 | C11 | C15 | H4 | 164.2° | 156.2° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C12 | C11 | C14 | H13 | 165.9° | 156.3° |
| C12 | C11 | C14 | H14 | 62.2° | 25.5° |
| H1 | C13 | C15 | H3 | 96.3° | 105.5° |
| H1 | C13 | C15 | H4 | 34.1° | 25.5° |
| H1 | C13 | C14 | H13 | 35.8° | 25.4° |
| H1 | C13 | C14 | H14 | 96.1° | 105.5° |
| H2 | C13 | C15 | H3 | 29.0° | 25.4° |
| H2 | C13 | C15 | H4 | 159.4° | 156.4° |
| H2 | C13 | C14 | H13 | 161.2° | 156.4° |
| H2 | C13 | C14 | H14 | 29.2° | 25.5° |
| H6 | C05 | C06 | H7 | 0.1° | 0.1° |
| H7 | C06 | C07 | H8 | 0.2° | 0.1° |
| H8 | C07 | C08 | H9 | 0.2° | 0.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
