A1CNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | doub | 1.21Å | 1.26Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | O02 | sing | 1.34Å | 1.27Å | |
| N01 | C09 | sing | 1.34Å | 1.52Å | |
| N01 | C08 | sing | 1.47Å | 1.41Å | |
| S01 | C07 | sing | 1.84Å | 1.78Å | |
| S01 | C06 | sing | 1.84Å | 1.75Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | CL1 | sing | 1.80Å | 1.79Å | |
| N02 | C10 | sing | 1.47Å | 1.43Å | |
| N02 | C09 | sing | 1.34Å | 1.50Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| O03 | C09 | doub | 1.22Å | 1.19Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.58Å | |
| C06 | C10 | sing | 1.54Å | 1.55Å | |
| C07 | C08 | sing | 1.54Å | 1.59Å | |
| C08 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N02 | H3 | sing | 0.97Å | 1.00Å | |
| O02 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 121.4° | 120.0° |
| O01 | C01 | O02 | 120.5° | 120.0° |
| C02 | C01 | O02 | 118.2° | 120.0° |
| C01 | C02 | C03 | 114.4° | 109.5° |
| C01 | C02 | CL1 | 106.3° | 109.5° |
| C01 | C02 | H2 | 109.2° | 109.5° |
| C01 | O02 | H4 | 109.5° | 117.0° |
| C09 | N01 | C08 | 107.6° | 109.0° |
| N01 | C09 | N02 | 107.2° | 114.1° |
| N01 | C09 | O03 | 125.9° | 123.1° |
| C09 | N01 | H1 | 126.2° | 125.4° |
| N01 | C08 | C07 | 107.0° | 109.2° |
| N01 | C08 | C10 | 109.1° | 103.9° |
| N01 | C08 | H14 | 111.8° | 110.5° |
| C08 | N01 | H1 | 126.2° | 125.6° |
| C07 | S01 | C06 | 90.7° | 94.7° |
| S01 | C07 | C08 | 101.5° | 102.7° |
| S01 | C07 | H12 | 111.4° | 110.6° |
| S01 | C07 | H13 | 111.4° | 111.0° |
| S01 | C06 | C05 | 110.9° | 110.7° |
| S01 | C06 | C10 | 105.5° | 102.7° |
| S01 | C06 | H11 | 107.3° | 110.9° |
| C03 | C02 | CL1 | 111.2° | 109.4° |
| C02 | C03 | C04 | 108.4° | 109.5° |
| C03 | C02 | H2 | 109.1° | 109.5° |
| C02 | C03 | H5 | 109.7° | 109.4° |
| C02 | C03 | H6 | 109.7° | 109.5° |
| CL1 | C02 | H2 | 106.4° | 109.5° |
| C10 | N02 | C09 | 108.4° | 108.7° |
| N02 | C10 | C06 | 108.8° | 109.2° |
| N02 | C10 | C08 | 107.7° | 104.3° |
| N02 | C10 | H15 | 112.4° | 110.2° |
| C10 | N02 | H3 | 125.8° | 125.5° |
| N02 | C09 | O03 | 126.9° | 122.8° |
| C09 | N02 | H3 | 125.8° | 125.8° |
| C03 | C04 | C05 | 112.5° | 109.5° |
| C04 | C03 | H5 | 109.7° | 109.5° |
| C04 | C03 | H6 | 109.7° | 109.5° |
| C03 | C04 | H7 | 108.7° | 109.4° |
| C03 | C04 | H8 | 108.7° | 109.4° |
| C04 | C05 | C06 | 110.1° | 109.5° |
| C05 | C04 | H7 | 108.7° | 109.5° |
| C05 | C04 | H8 | 108.7° | 109.5° |
| C04 | C05 | H10 | 109.3° | 109.4° |
| C04 | C05 | H9 | 109.3° | 109.5° |
| C05 | C06 | C10 | 113.9° | 110.8° |
| C06 | C05 | H10 | 109.3° | 109.5° |
| C06 | C05 | H9 | 109.3° | 109.5° |
| C05 | C06 | H11 | 109.3° | 110.7° |
| C06 | C10 | C08 | 106.5° | 112.4° |
| C06 | C10 | H15 | 110.5° | 110.3° |
| C10 | C06 | H11 | 109.6° | 110.8° |
| C07 | C08 | C10 | 109.6° | 112.4° |
| C08 | C07 | H12 | 111.4° | 110.8° |
| C08 | C07 | H13 | 111.4° | 110.8° |
| C07 | C08 | H14 | 109.2° | 110.3° |
| C08 | C10 | H15 | 110.8° | 110.3° |
| C10 | C08 | H14 | 110.0° | 110.4° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H10 | C05 | H9 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | O02 | 179.9° | 179.9° |
| O01 | C01 | C02 | C03 | 11.9° | 44.9° |
| O01 | C01 | C02 | CL1 | 111.1° | 75.0° |
| O01 | C01 | C02 | H2 | 134.5° | 164.9° |
| O01 | C01 | O02 | H4 | 0.0° | 0.0° |
| C01 | C02 | C03 | CL1 | 120.4° | 120.0° |
| C01 | C02 | C03 | H2 | 122.7° | 120.0° |
| C01 | C02 | CL1 | H2 | 116.3° | 120.0° |
| C01 | C02 | C03 | C04 | 171.1° | 175.0° |
| C01 | C02 | C03 | H5 | 51.3° | 55.0° |
| C01 | C02 | C03 | H6 | 69.1° | 65.0° |
| C02 | C01 | O02 | H4 | 179.9° | 180.0° |
| O02 | C01 | C02 | C03 | 167.9° | 135.0° |
| O02 | C01 | C02 | CL1 | 69.0° | 105.0° |
| O02 | C01 | C02 | H2 | 45.4° | 15.0° |
| C09 | N01 | C08 | H1 | 180.0° | 179.8° |
| N01 | C09 | N02 | C10 | 1.2° | 0.3° |
| N01 | C09 | N02 | O03 | 180.0° | 179.7° |
| C09 | N01 | C08 | C07 | 118.8° | 120.2° |
| C09 | N01 | C08 | C10 | 0.3° | 0.1° |
| C09 | N01 | C08 | H14 | 121.6° | 118.4° |
| N01 | C09 | N02 | H3 | 178.7° | 179.7° |
| N01 | C08 | C07 | S01 | 85.5° | 90.3° |
| N01 | C08 | C10 | N02 | 1.1° | 0.1° |
| C08 | N01 | C09 | N02 | 0.5° | 0.2° |
| C08 | N01 | C09 | O03 | 179.5° | 179.9° |
| N01 | C08 | C10 | C06 | 115.5° | 118.3° |
| N01 | C08 | C07 | C10 | 118.2° | 114.7° |
| N01 | C08 | C07 | H14 | 121.2° | 121.6° |
| N01 | C08 | C10 | H14 | 123.0° | 118.5° |
| N01 | C08 | C10 | H15 | 124.4° | 118.2° |
| N01 | C08 | C07 | H12 | 33.2° | 151.6° |
| N01 | C08 | C07 | H13 | 155.7° | 28.3° |
| C07 | S01 | C06 | C05 | 170.4° | 153.2° |
| C07 | S01 | C06 | C10 | 46.6° | 34.9° |
| S01 | C07 | C08 | H12 | 118.7° | 118.1° |
| S01 | C07 | C08 | H13 | 118.7° | 118.6° |
| S01 | C07 | C08 | C10 | 32.7° | 24.5° |
| C07 | S01 | C06 | H11 | 70.3° | 83.5° |
| S01 | C07 | H12 | H13 | 123.7° | 123.5° |
| S01 | C07 | C08 | H14 | 153.2° | 148.1° |
| S01 | C06 | C10 | N02 | 84.3° | 90.2° |
| S01 | C06 | C05 | C04 | 178.0° | 71.7° |
| S01 | C06 | C05 | C10 | 118.8° | 113.3° |
| S01 | C06 | C05 | H11 | 118.1° | 123.5° |
| S01 | C06 | C10 | H11 | 115.3° | 118.5° |
| C06 | S01 | C07 | C08 | 45.2° | 34.7° |
| S01 | C06 | C10 | C08 | 31.5° | 25.0° |
| S01 | C06 | C10 | H15 | 151.8° | 148.5° |
| S01 | C06 | C05 | H10 | 61.9° | 168.3° |
| S01 | C06 | C05 | H9 | 58.0° | 48.3° |
| C06 | S01 | C07 | H12 | 163.9° | 83.5° |
| C06 | S01 | C07 | H13 | 73.5° | 153.2° |
| C03 | C02 | CL1 | H2 | 118.6° | 120.0° |
| C02 | C03 | C04 | H5 | 119.8° | 120.0° |
| C02 | C03 | C04 | H6 | 119.8° | 120.0° |
| C02 | C03 | C04 | C05 | 178.5° | 180.0° |
| C02 | C03 | H5 | H6 | 120.5° | 120.0° |
| C02 | C03 | C04 | H7 | 61.1° | 60.0° |
| C02 | C03 | C04 | H8 | 58.0° | 60.0° |
| CL1 | C02 | C03 | C04 | 68.6° | 65.0° |
| CL1 | C02 | C03 | H5 | 171.6° | 175.0° |
| CL1 | C02 | C03 | H6 | 51.3° | 55.0° |
| C10 | N02 | C09 | H3 | 180.0° | 180.0° |
| C10 | N02 | C09 | O03 | 178.8° | 180.0° |
| N02 | C10 | C06 | C05 | 37.5° | 28.0° |
| N02 | C10 | C06 | C08 | 115.8° | 115.2° |
| N02 | C10 | C06 | H15 | 123.9° | 121.3° |
| N02 | C10 | C08 | C07 | 118.0° | 117.9° |
| N02 | C10 | C08 | H15 | 123.3° | 118.3° |
| N02 | C10 | C06 | H11 | 160.4° | 151.2° |
| N02 | C10 | C08 | H14 | 121.9° | 118.6° |
| C09 | N02 | C10 | C06 | 113.6° | 120.5° |
| C09 | N02 | C10 | C08 | 1.4° | 0.2° |
| C09 | N02 | C10 | H15 | 123.7° | 118.1° |
| N02 | C09 | N01 | H1 | 179.4° | 180.0° |
| C03 | C04 | C05 | H7 | 120.4° | 119.9° |
| C03 | C04 | C05 | H8 | 120.5° | 120.0° |
| C03 | C04 | C05 | C06 | 172.5° | 180.0° |
| C04 | C03 | C02 | H2 | 48.4° | 55.0° |
| C04 | C03 | H5 | H6 | 120.5° | 120.0° |
| C03 | C04 | H7 | H8 | 118.6° | 120.0° |
| C03 | C04 | C05 | H10 | 67.4° | 60.0° |
| C03 | C04 | C05 | H9 | 52.4° | 60.0° |
| O03 | C09 | N01 | H1 | 0.6° | 0.3° |
| O03 | C09 | N02 | H3 | 1.3° | 0.0° |
| C04 | C05 | C06 | H10 | 120.1° | 119.9° |
| C04 | C05 | C06 | H9 | 120.1° | 120.0° |
| C04 | C05 | C06 | C10 | 63.1° | 175.0° |
| C05 | C04 | C03 | H5 | 58.7° | 60.0° |
| C05 | C04 | C03 | H6 | 61.7° | 60.0° |
| C05 | C04 | H7 | H8 | 118.6° | 120.1° |
| C04 | C05 | H10 | H9 | 119.7° | 120.0° |
| C04 | C05 | C06 | H11 | 59.9° | 51.7° |
| C05 | C06 | C10 | H11 | 122.8° | 123.2° |
| C05 | C06 | C10 | C08 | 153.3° | 143.3° |
| C05 | C06 | C10 | H15 | 86.3° | 93.2° |
| C06 | C05 | C04 | H7 | 52.0° | 60.1° |
| C06 | C05 | C04 | H8 | 67.1° | 60.0° |
| C06 | C05 | H10 | H9 | 119.7° | 120.0° |
| C06 | C10 | C08 | C07 | 1.4° | 0.3° |
| C06 | C10 | C08 | H15 | 120.2° | 123.5° |
| C10 | C06 | C05 | H10 | 57.0° | 55.0° |
| C10 | C06 | C05 | H9 | 176.8° | 65.0° |
| C06 | C10 | C08 | H14 | 121.5° | 123.2° |
| C06 | C10 | N02 | H3 | 66.4° | 59.4° |
| C07 | C08 | C10 | H14 | 120.1° | 123.5° |
| C07 | C08 | C10 | H15 | 118.7° | 123.9° |
| C08 | C07 | H12 | H13 | 123.7° | 123.3° |
| C07 | C08 | N01 | H1 | 61.2° | 60.0° |
| C08 | C10 | C06 | H11 | 83.8° | 93.5° |
| C10 | C08 | C07 | H12 | 151.4° | 93.7° |
| C10 | C08 | C07 | H13 | 86.0° | 143.1° |
| C10 | C08 | N01 | H1 | 179.7° | 179.9° |
| C08 | C10 | N02 | H3 | 178.5° | 179.8° |
| H15 | C10 | C06 | H11 | 36.5° | 30.0° |
| H15 | C10 | C08 | H14 | 1.4° | 0.3° |
| H15 | C10 | N02 | H3 | 56.3° | 61.9° |
| H2 | C02 | C03 | H5 | 71.4° | 65.0° |
| H2 | C02 | C03 | H6 | 168.2° | 175.0° |
| H5 | C03 | C04 | H7 | 179.1° | 180.0° |
| H5 | C03 | C04 | H8 | 61.8° | 60.0° |
| H6 | C03 | C04 | H7 | 58.8° | 60.0° |
| H6 | C03 | C04 | H8 | 177.9° | 180.0° |
| H7 | C04 | C05 | H10 | 172.1° | 180.0° |
| H7 | C04 | C05 | H9 | 68.1° | 60.0° |
| H8 | C04 | C05 | H10 | 53.0° | 60.0° |
| H8 | C04 | C05 | H9 | 172.8° | 180.0° |
| H10 | C05 | C06 | H11 | NaN° | 68.2° |
| H9 | C05 | C06 | H11 | 60.2° | 171.7° |
| H12 | C07 | C08 | H14 | 88.1° | 30.0° |
| H13 | C07 | C08 | H14 | 34.5° | 93.3° |
| H14 | C08 | N01 | H1 | 58.4° | 61.4° |






