A1CS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | N03 | sing | 1.46Å | 1.47Å | |
| C05 | N06 | sing | 1.47Å | 1.52Å | |
| N03 | C02 | sing | 1.34Å | 1.42Å | |
| N06 | C07 | sing | 1.47Å | 1.24Å | |
| C02 | C07 | sing | 1.50Å | 1.55Å | |
| C02 | O01 | doub | 1.21Å | 1.22Å | |
| C07 | C08 | sing | 1.51Å | 1.58Å | |
| C08 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | O14 | sing | 1.36Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| N03 | H3 | sing | 0.97Å | 1.00Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| N06 | H8 | sing | 1.01Å | 1.00Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O14 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | N03 | 111.9° | 110.0° |
| C04 | C05 | N06 | 112.1° | 108.7° |
| C05 | C04 | H4 | 108.9° | 109.4° |
| C05 | C04 | H5 | 108.8° | 109.4° |
| C04 | C05 | H6 | 108.8° | 109.6° |
| C04 | C05 | H7 | 108.8° | 109.5° |
| C04 | N03 | C02 | 123.2° | 122.9° |
| C04 | N03 | H3 | 118.4° | 118.6° |
| N03 | C04 | H4 | 108.8° | 109.4° |
| N03 | C04 | H5 | 108.9° | 109.3° |
| C05 | N06 | C07 | 121.6° | 110.2° |
| N06 | C05 | H6 | 108.8° | 109.6° |
| N06 | C05 | H7 | 108.8° | 109.6° |
| C05 | N06 | H8 | 106.3° | 111.0° |
| N03 | C02 | C07 | 117.8° | 122.8° |
| N03 | C02 | O01 | 119.0° | 118.6° |
| C02 | N03 | H3 | 118.4° | 118.5° |
| N06 | C07 | C02 | 117.2° | 110.0° |
| N06 | C07 | C08 | 122.6° | 109.2° |
| C07 | N06 | H8 | 106.4° | 111.0° |
| N06 | C07 | H10 | 92.9° | 109.6° |
| C07 | C02 | O01 | 123.1° | 118.6° |
| C02 | C07 | C08 | 119.7° | 109.4° |
| C02 | C07 | H10 | 92.3° | 109.4° |
| C07 | C08 | C13 | 120.9° | 120.0° |
| C07 | C08 | C09 | 125.4° | 119.9° |
| C08 | C07 | H10 | 92.2° | 109.3° |
| C13 | C08 | C09 | 113.7° | 120.1° |
| C08 | C13 | C12 | 123.9° | 120.1° |
| C08 | C13 | H2 | 118.1° | 119.9° |
| C08 | C09 | C10 | 123.7° | 120.0° |
| C08 | C09 | H11 | 118.1° | 120.0° |
| C13 | C12 | C11 | 120.6° | 119.9° |
| C12 | C13 | H2 | 118.1° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C09 | C10 | C11 | 120.8° | 120.0° |
| C09 | C10 | H1 | 119.6° | 120.0° |
| C10 | C09 | H11 | 118.1° | 120.0° |
| C12 | C11 | C10 | 117.3° | 119.9° |
| C12 | C11 | O14 | 121.2° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C10 | C11 | O14 | 121.5° | 120.0° |
| C11 | C10 | H1 | 119.6° | 120.0° |
| C11 | O14 | H13 | 109.5° | 114.0° |
| H4 | C04 | H5 | 109.5° | 109.3° |
| H6 | C05 | H7 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | N03 | H4 | 120.4° | 120.2° |
| C05 | C04 | N03 | H5 | 120.3° | 120.2° |
| C04 | C05 | N06 | H6 | 120.4° | 119.8° |
| C04 | C05 | N06 | H7 | 120.4° | 119.7° |
| C05 | C04 | N03 | C02 | 16.0° | 18.1° |
| C04 | C05 | N06 | C07 | 49.6° | 69.0° |
| C05 | C04 | N03 | H3 | 164.0° | 161.8° |
| C05 | C04 | H4 | H5 | 118.9° | 119.8° |
| C04 | C05 | H6 | H7 | 118.8° | 120.3° |
| C04 | C05 | N06 | H8 | 171.3° | 167.7° |
| N03 | C04 | C05 | N06 | 36.2° | 50.3° |
| C04 | N03 | C02 | H3 | 180.0° | 179.9° |
| C04 | N03 | C02 | C07 | 0.5° | 1.6° |
| C04 | N03 | C02 | O01 | 179.5° | 178.1° |
| N03 | C04 | H4 | H5 | 118.9° | 119.7° |
| N03 | C04 | C05 | H6 | 84.2° | 69.5° |
| N03 | C04 | C05 | H7 | 156.7° | 170.1° |
| C05 | N06 | C07 | H8 | 121.7° | 123.4° |
| C05 | N06 | C07 | C02 | 34.0° | 50.3° |
| C05 | N06 | C07 | C08 | 154.6° | 170.4° |
| N06 | C05 | C04 | H4 | 84.1° | 170.4° |
| N06 | C05 | C04 | H5 | 156.6° | 69.8° |
| N06 | C05 | H6 | H7 | 118.8° | 120.4° |
| C05 | N06 | C07 | H10 | 60.1° | 69.9° |
| N03 | C02 | C07 | N06 | 8.6° | 17.1° |
| N03 | C02 | C07 | O01 | 180.0° | 179.7° |
| N03 | C02 | C07 | C08 | 179.7° | 137.1° |
| C02 | N03 | C04 | H4 | 104.4° | 138.3° |
| C02 | N03 | C04 | H5 | 136.3° | 102.1° |
| N03 | C02 | C07 | H10 | 85.8° | 103.2° |
| N06 | C07 | C02 | C08 | 171.7° | 119.9° |
| N06 | C07 | C02 | H10 | 94.4° | 120.4° |
| N06 | C07 | C02 | O01 | 171.4° | 162.5° |
| N06 | C07 | C08 | H10 | 94.8° | 119.9° |
| N06 | C07 | C08 | C13 | 21.3° | 139.7° |
| N06 | C07 | C08 | C09 | 158.9° | 41.2° |
| C07 | N06 | C05 | H6 | 70.8° | 50.8° |
| C07 | N06 | C05 | H7 | 170.0° | 171.3° |
| C02 | C07 | C08 | H10 | 93.9° | 119.7° |
| C02 | C07 | C08 | C13 | 167.4° | 99.9° |
| C02 | C07 | C08 | C09 | 12.3° | 79.2° |
| C07 | C02 | N03 | H3 | 179.5° | 178.3° |
| C02 | C07 | N06 | H8 | 155.6° | 173.6° |
| O01 | C02 | C07 | C08 | 0.3° | 42.6° |
| O01 | C02 | N03 | H3 | 0.5° | 2.0° |
| O01 | C02 | C07 | H10 | 94.2° | 77.1° |
| C07 | C08 | C13 | C09 | 179.8° | 179.1° |
| C07 | C08 | C13 | C12 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 180.0° | 179.7° |
| C07 | C08 | C13 | H2 | 0.0° | 0.6° |
| C08 | C07 | N06 | H8 | 32.9° | 66.3° |
| C07 | C08 | C09 | H11 | 0.0° | 0.3° |
| C08 | C13 | C12 | H2 | 180.0° | 179.4° |
| C13 | C08 | C09 | C10 | 0.2° | 0.6° |
| C08 | C13 | C12 | C11 | 0.1° | 0.6° |
| C13 | C08 | C07 | H10 | 73.5° | 19.8° |
| C13 | C08 | C09 | H11 | 179.8° | 179.4° |
| C08 | C13 | C12 | H12 | 179.9° | 180.0° |
| C09 | C08 | C13 | C12 | 0.2° | 0.8° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.8° |
| C09 | C08 | C13 | H2 | 179.8° | 179.8° |
| C09 | C08 | C07 | H10 | 106.2° | 161.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | O14 | 179.4° | 180.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | O14 | 179.4° | 179.7° |
| C12 | C11 | C10 | O14 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.6° | 180.0° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| C12 | C11 | O14 | H13 | 180.0° | 90.0° |
| C11 | C10 | C09 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.5° |
| C10 | C11 | O14 | H13 | 0.1° | 90.0° |
| O14 | C11 | C10 | H1 | 0.5° | 0.1° |
| O14 | C11 | C12 | H12 | 0.5° | 0.5° |
| H1 | C10 | C09 | H11 | 0.1° | 0.2° |
| H2 | C13 | C12 | H12 | 0.2° | 0.6° |
| H3 | N03 | C04 | H4 | 75.6° | 41.7° |
| H3 | N03 | C04 | H5 | 43.7° | 78.0° |
| H4 | C04 | C05 | H6 | 155.5° | 50.6° |
| H4 | C04 | C05 | H7 | 36.3° | 69.8° |
| H5 | C04 | C05 | H6 | 36.2° | 170.3° |
| H5 | C04 | C05 | H7 | 83.0° | 49.9° |
| H6 | C05 | N06 | H8 | 50.9° | 72.6° |
| H7 | C05 | N06 | H8 | 68.3° | 47.9° |
| H8 | N06 | C07 | H10 | 61.6° | 53.4° |
