A1CS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | doub | 1.21Å | 1.21Å | |
| C12 | N11 | sing | 1.35Å | 1.41Å | |
| N11 | C09 | sing | 1.39Å | 1.41Å | |
| C09 | C08 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
| C05 | N04 | sing | 1.39Å | 1.42Å | |
| N04 | C02 | sing | 1.35Å | 1.41Å | |
| C02 | O03 | doub | 1.21Å | 1.21Å | |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N04 | H4 | sing | 0.97Å | 1.00Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C12 | O13 | 123.1° | 120.0° |
| C14 | C12 | N11 | 112.1° | 120.0° |
| C12 | C14 | H9 | 109.5° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.5° |
| C12 | C14 | H11 | 109.5° | 109.4° |
| O13 | C12 | N11 | 124.7° | 120.0° |
| C12 | N11 | C09 | 127.1° | 120.0° |
| C12 | N11 | H8 | 116.5° | 120.0° |
| N11 | C09 | C08 | 121.1° | 119.7° |
| N11 | C09 | N10 | 114.9° | 119.7° |
| C09 | N11 | H8 | 116.4° | 119.9° |
| C08 | C09 | N10 | 124.0° | 120.6° |
| C09 | C08 | C07 | 117.9° | 119.3° |
| C09 | C08 | H7 | 121.0° | 120.3° |
| C09 | N10 | C05 | 116.9° | 121.6° |
| C08 | C07 | C06 | 120.0° | 118.5° |
| C08 | C07 | H6 | 120.0° | 120.7° |
| C07 | C08 | H7 | 121.1° | 120.4° |
| N10 | C05 | C06 | 124.2° | 120.7° |
| N10 | C05 | N04 | 114.5° | 119.7° |
| C07 | C06 | C05 | 117.0° | 119.2° |
| C07 | C06 | H5 | 121.5° | 120.4° |
| C06 | C07 | H6 | 120.0° | 120.7° |
| C06 | C05 | N04 | 121.3° | 119.6° |
| C05 | C06 | H5 | 121.5° | 120.4° |
| C05 | N04 | C02 | 124.5° | 120.0° |
| C05 | N04 | H4 | 117.8° | 120.0° |
| N04 | C02 | O03 | 122.7° | 120.0° |
| N04 | C02 | C01 | 114.0° | 120.0° |
| C02 | N04 | H4 | 117.8° | 120.0° |
| O03 | C02 | C01 | 123.3° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C12 | O13 | N11 | 178.8° | 180.0° |
| C14 | C12 | N11 | C09 | 179.2° | 174.9° |
| C14 | C12 | N11 | H8 | 0.8° | 5.1° |
| C12 | C14 | H9 | H10 | 120.0° | 120.0° |
| C12 | C14 | H9 | H11 | 120.0° | 120.0° |
| C12 | C14 | H10 | H11 | 120.0° | 120.0° |
| O13 | C12 | N11 | C09 | 1.9° | 5.2° |
| O13 | C12 | N11 | H8 | 178.1° | 174.9° |
| O13 | C12 | C14 | H9 | 0.0° | 90.0° |
| O13 | C12 | C14 | H10 | 120.0° | 150.0° |
| O13 | C12 | C14 | H11 | 120.0° | 30.0° |
| C12 | N11 | C09 | H8 | 180.0° | 180.0° |
| C12 | N11 | C09 | C08 | 17.6° | 174.6° |
| C12 | N11 | C09 | N10 | 162.7° | 5.7° |
| N11 | C12 | C14 | H9 | 178.9° | 90.0° |
| N11 | C12 | C14 | H10 | 58.9° | 30.0° |
| N11 | C12 | C14 | H11 | 61.1° | 150.0° |
| N11 | C09 | C08 | N10 | 179.7° | 179.7° |
| N11 | C09 | C08 | C07 | 179.5° | 179.9° |
| N11 | C09 | N10 | C05 | 179.8° | 179.7° |
| N11 | C09 | C08 | H7 | 0.5° | 0.1° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C08 | C09 | N10 | C05 | 0.1° | 0.6° |
| C09 | C08 | C07 | C06 | 0.7° | 0.1° |
| C09 | C08 | C07 | H6 | 179.3° | 180.0° |
| C08 | C09 | N11 | H8 | 162.4° | 5.4° |
| N10 | C09 | C08 | C07 | 0.8° | 0.3° |
| C09 | N10 | C05 | C06 | 0.8° | 0.5° |
| C09 | N10 | C05 | N04 | 179.1° | 179.7° |
| N10 | C09 | C08 | H7 | 179.2° | 179.8° |
| N10 | C09 | N11 | H8 | 17.3° | 174.3° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| N10 | C05 | C06 | C07 | 0.8° | 0.3° |
| N10 | C05 | C06 | N04 | 179.9° | 179.7° |
| N10 | C05 | N04 | C02 | 157.7° | 5.1° |
| N10 | C05 | N04 | H4 | 22.4° | 174.9° |
| N10 | C05 | C06 | H5 | 179.2° | 179.8° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | N04 | 179.0° | 180.0° |
| C06 | C07 | C08 | H7 | 179.3° | 180.0° |
| C06 | C05 | N04 | C02 | 22.2° | 174.6° |
| C06 | C05 | N04 | H4 | 157.8° | 5.4° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | N04 | C02 | H4 | 180.0° | 180.0° |
| C05 | N04 | C02 | O03 | 1.7° | 5.2° |
| C05 | N04 | C02 | C01 | 178.7° | 174.8° |
| N04 | C05 | C06 | H5 | 0.9° | 0.0° |
| N04 | C02 | O03 | C01 | 179.6° | 180.0° |
| N04 | C02 | C01 | H1 | 179.6° | 90.0° |
| N04 | C02 | C01 | H2 | 59.6° | 30.0° |
| N04 | C02 | C01 | H3 | 60.4° | 150.0° |
| O03 | C02 | C01 | H1 | 0.0° | 90.0° |
| O03 | C02 | C01 | H2 | 120.0° | 150.0° |
| O03 | C02 | C01 | H3 | 120.0° | 30.0° |
| O03 | C02 | N04 | H4 | 178.3° | 174.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N04 | H4 | 1.4° | 5.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.0° | 0.0° |
| H6 | C07 | C08 | H7 | 0.7° | 0.1° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
