A1CSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.48Å | |
| C03 | N02 | sing | 1.47Å | 1.48Å | |
| C04 | N02 | sing | 1.47Å | 1.48Å | |
| C05 | N02 | sing | 1.47Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C07 | C06 | sing | 1.53Å | 1.58Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.59Å | |
| C11 | C09 | sing | 1.53Å | 1.62Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.60Å | |
| C14 | C12 | sing | 1.53Å | 1.36Å | |
| C05 | C10 | sing | 1.53Å | 1.56Å | |
| C05 | C14 | sing | 1.53Å | 1.43Å | |
| C07 | C13 | sing | 1.53Å | 1.60Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | 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 | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 107.2° | 109.5° |
| C01 | N02 | C04 | 109.9° | 109.4° |
| C01 | N02 | C05 | 108.9° | 109.5° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C03 | N02 | C04 | 108.8° | 109.5° |
| C03 | N02 | C05 | 111.8° | 109.5° |
| N02 | C03 | H4 | 109.5° | 109.4° |
| N02 | C03 | H5 | 109.5° | 109.4° |
| N02 | C03 | H6 | 109.5° | 109.5° |
| C04 | N02 | C05 | 110.2° | 109.5° |
| N02 | C04 | H7 | 109.5° | 109.5° |
| N02 | C04 | H8 | 109.5° | 109.5° |
| N02 | C04 | H9 | 109.5° | 109.4° |
| N02 | C05 | C06 | 108.7° | 109.5° |
| N02 | C05 | C10 | 110.1° | 109.5° |
| N02 | C05 | C14 | 111.7° | 109.5° |
| C05 | C06 | C07 | 112.6° | 109.5° |
| C06 | C05 | C10 | 112.3° | 109.5° |
| C06 | C05 | C14 | 106.4° | 109.5° |
| C05 | C06 | H10 | 108.7° | 109.5° |
| C05 | C06 | H11 | 108.7° | 109.5° |
| C06 | C07 | C08 | 112.4° | 109.5° |
| C06 | C07 | C13 | 94.0° | 109.5° |
| C07 | C06 | H10 | 108.7° | 109.4° |
| C07 | C06 | H11 | 108.7° | 109.5° |
| C06 | C07 | H12 | 111.4° | 109.4° |
| C07 | C08 | C09 | 112.2° | 109.5° |
| C08 | C07 | C13 | 114.4° | 109.5° |
| C08 | C07 | H12 | 112.3° | 109.5° |
| C07 | C08 | H13 | 108.8° | 109.5° |
| C07 | C08 | H14 | 108.8° | 109.4° |
| C08 | C09 | C10 | 114.0° | 109.5° |
| C08 | C09 | C11 | 113.7° | 109.5° |
| C09 | C08 | H13 | 108.8° | 109.5° |
| C09 | C08 | H14 | 108.8° | 109.5° |
| C08 | C09 | H15 | 112.5° | 109.5° |
| C10 | C09 | C11 | 92.4° | 109.5° |
| C09 | C10 | C05 | 111.6° | 109.5° |
| C10 | C09 | H15 | 111.5° | 109.5° |
| C09 | C10 | H16 | 108.9° | 109.4° |
| C09 | C10 | H17 | 108.9° | 109.5° |
| C09 | C11 | C12 | 111.0° | 109.5° |
| C11 | C09 | H15 | 111.2° | 109.5° |
| C09 | C11 | H18 | 109.1° | 109.5° |
| C09 | C11 | H19 | 109.1° | 109.5° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C11 | C12 | C14 | 110.8° | 109.5° |
| C12 | C11 | H18 | 109.1° | 109.5° |
| C12 | C11 | H19 | 109.1° | 109.5° |
| C11 | C12 | H20 | 108.4° | 109.4° |
| C13 | C12 | C14 | 106.2° | 109.5° |
| C12 | C13 | C07 | 110.1° | 109.5° |
| C13 | C12 | H20 | 107.8° | 109.5° |
| C12 | C13 | H21 | 109.3° | 109.5° |
| C12 | C13 | H22 | 109.3° | 109.5° |
| C12 | C14 | C05 | 113.2° | 109.5° |
| C14 | C12 | H20 | 111.0° | 109.5° |
| C12 | C14 | H23 | 108.5° | 109.4° |
| C12 | C14 | H24 | 108.5° | 109.5° |
| C10 | C05 | C14 | 107.6° | 109.5° |
| C05 | C10 | H16 | 108.9° | 109.5° |
| C05 | C10 | H17 | 109.0° | 109.5° |
| C05 | C14 | H23 | 108.5° | 109.5° |
| C05 | C14 | H24 | 108.6° | 109.5° |
| C13 | C07 | H12 | 111.1° | 109.5° |
| C07 | C13 | H21 | 109.3° | 109.5° |
| C07 | C13 | H22 | 109.3° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.4° | 109.4° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 118.8° | 120.0° |
| C01 | N02 | C03 | C05 | 119.3° | 120.0° |
| C01 | N02 | C04 | C05 | 120.0° | 120.0° |
| C01 | N02 | C05 | C06 | 56.4° | 60.0° |
| C01 | N02 | C05 | C10 | 67.0° | 180.0° |
| C01 | N02 | C05 | C14 | 173.6° | 60.0° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 180.0° | 180.0° |
| C01 | N02 | C03 | H5 | 60.0° | 60.0° |
| C01 | N02 | C03 | H6 | 60.0° | 60.0° |
| C01 | N02 | C04 | H7 | 180.0° | 60.0° |
| C01 | N02 | C04 | H8 | 60.0° | 60.0° |
| C01 | N02 | C04 | H9 | 60.0° | 180.0° |
| C03 | N02 | C04 | C05 | 122.9° | 120.0° |
| C03 | N02 | C05 | C06 | 174.7° | 60.0° |
| C03 | N02 | C05 | C10 | 51.3° | 60.0° |
| C03 | N02 | C05 | C14 | 68.1° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 60.0° |
| C03 | N02 | C01 | H2 | 60.0° | 180.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| N02 | C03 | H4 | H5 | 120.0° | 119.9° |
| N02 | C03 | H4 | H6 | 120.0° | 120.0° |
| N02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | N02 | C04 | H7 | 62.9° | 60.0° |
| C03 | N02 | C04 | H8 | 57.1° | 180.0° |
| C03 | N02 | C04 | H9 | 177.1° | 60.0° |
| C04 | N02 | C05 | C06 | 64.2° | 180.0° |
| C04 | N02 | C05 | C10 | 172.4° | 60.0° |
| C04 | N02 | C05 | C14 | 52.9° | 60.0° |
| C04 | N02 | C01 | H1 | 61.9° | 180.0° |
| C04 | N02 | C01 | H2 | 58.0° | 60.0° |
| C04 | N02 | C01 | H3 | 178.1° | 60.0° |
| C04 | N02 | C03 | H4 | 61.2° | 60.1° |
| C04 | N02 | C03 | H5 | 178.8° | 180.0° |
| C04 | N02 | C03 | H6 | 58.8° | 60.0° |
| N02 | C04 | H7 | H8 | 120.0° | 120.0° |
| N02 | C04 | H7 | H9 | 120.0° | 120.0° |
| N02 | C04 | H8 | H9 | 120.0° | 119.9° |
| N02 | C05 | C06 | C10 | 122.0° | 120.0° |
| N02 | C05 | C06 | C14 | 120.5° | 120.0° |
| N02 | C05 | C06 | C07 | 173.4° | 180.0° |
| N02 | C05 | C10 | C09 | 170.4° | 180.0° |
| N02 | C05 | C14 | C12 | 178.5° | 180.0° |
| N02 | C05 | C10 | C14 | 122.0° | 120.0° |
| C05 | N02 | C01 | H1 | 58.9° | 60.0° |
| C05 | N02 | C01 | H2 | 178.8° | 60.0° |
| C05 | N02 | C01 | H3 | 61.2° | NaN° |
| C05 | N02 | C03 | H4 | 60.7° | 60.0° |
| C05 | N02 | C03 | H5 | 59.3° | 60.0° |
| C05 | N02 | C03 | H6 | 179.3° | 180.0° |
| C05 | N02 | C04 | H7 | 60.0° | 180.0° |
| C05 | N02 | C04 | H8 | 180.0° | 60.0° |
| C05 | N02 | C04 | H9 | 60.0° | 60.0° |
| N02 | C05 | C06 | H10 | 66.2° | 60.0° |
| N02 | C05 | C06 | H11 | 52.9° | 60.0° |
| N02 | C05 | C10 | H16 | 69.3° | 60.0° |
| N02 | C05 | C10 | H17 | 50.1° | 60.0° |
| N02 | C05 | C14 | H23 | 60.9° | 60.0° |
| N02 | C05 | C14 | H24 | 58.0° | 60.0° |
| C05 | C06 | C07 | H10 | 120.4° | 120.0° |
| C05 | C06 | C07 | H11 | 120.5° | 120.1° |
| C05 | C06 | C07 | C08 | 53.3° | 60.0° |
| C06 | C05 | C10 | C09 | 49.1° | 60.0° |
| C06 | C05 | C14 | C12 | 63.0° | 60.0° |
| C06 | C05 | C10 | C14 | 116.8° | 120.0° |
| C05 | C06 | C07 | C13 | 65.2° | 60.0° |
| C05 | C06 | H10 | H11 | 118.5° | 120.1° |
| C05 | C06 | C07 | H12 | 179.7° | 180.0° |
| C06 | C05 | C10 | H16 | 169.4° | 60.0° |
| C06 | C05 | C10 | H17 | 71.2° | 180.0° |
| C06 | C05 | C14 | H23 | 57.5° | 180.0° |
| C06 | C05 | C14 | H24 | 176.5° | 60.0° |
| C06 | C07 | C08 | C13 | 105.6° | 120.0° |
| C06 | C07 | C08 | H12 | 126.5° | 120.0° |
| C06 | C07 | C08 | C09 | 53.3° | 60.0° |
| C06 | C07 | C13 | C12 | 64.9° | 60.0° |
| C07 | C06 | C05 | C10 | 51.3° | 60.0° |
| C07 | C06 | C05 | C14 | 66.2° | 60.0° |
| C06 | C07 | C13 | H12 | 114.8° | 120.0° |
| C07 | C06 | H10 | H11 | 118.6° | 120.0° |
| C06 | C07 | C08 | H13 | 173.7° | 180.0° |
| C06 | C07 | C08 | H14 | 67.1° | 60.0° |
| C06 | C07 | C13 | H21 | 174.9° | 60.0° |
| C06 | C07 | C13 | H22 | 55.2° | 180.0° |
| C07 | C08 | C09 | H13 | 120.4° | 120.0° |
| C07 | C08 | C09 | H14 | 120.4° | 120.0° |
| C07 | C08 | C09 | C10 | 52.4° | 60.0° |
| C07 | C08 | C09 | C11 | 51.8° | 60.0° |
| C08 | C07 | C13 | C12 | 51.8° | 60.0° |
| C08 | C07 | C13 | H12 | 128.5° | 120.0° |
| C08 | C07 | C06 | H10 | 173.7° | 180.0° |
| C08 | C07 | C06 | H11 | 67.2° | 60.0° |
| C07 | C08 | H13 | H14 | 118.8° | 120.0° |
| C07 | C08 | C09 | H15 | 179.4° | 180.0° |
| C08 | C07 | C13 | H21 | 68.3° | 180.0° |
| C08 | C07 | C13 | H22 | 171.9° | 60.0° |
| C08 | C09 | C10 | C11 | 117.4° | 120.0° |
| C08 | C09 | C10 | H15 | 128.7° | 120.0° |
| C08 | C09 | C11 | H15 | 128.3° | 120.0° |
| C08 | C09 | C11 | C12 | 52.4° | 60.0° |
| C08 | C09 | C10 | C05 | 50.2° | 60.0° |
| C09 | C08 | C07 | C13 | 52.3° | 60.0° |
| C09 | C08 | C07 | H12 | 179.8° | 180.0° |
| C09 | C08 | H13 | H14 | 118.7° | 120.1° |
| C08 | C09 | C10 | H16 | 170.5° | 60.0° |
| C08 | C09 | C10 | H17 | 70.2° | 180.0° |
| C08 | C09 | C11 | H18 | 67.9° | 60.0° |
| C08 | C09 | C11 | H19 | 172.6° | 180.0° |
| C10 | C09 | C11 | H15 | 114.2° | 120.0° |
| C10 | C09 | C11 | C12 | 65.2° | 60.0° |
| C09 | C10 | C05 | H16 | 120.3° | 120.0° |
| C09 | C10 | C05 | H17 | 120.3° | 120.0° |
| C09 | C10 | C05 | C14 | 67.6° | 60.0° |
| C10 | C09 | C08 | H13 | 172.8° | 180.0° |
| C10 | C09 | C08 | H14 | 68.0° | 60.0° |
| C09 | C10 | H16 | H17 | 119.0° | 120.0° |
| C10 | C09 | C11 | H18 | 174.6° | 180.0° |
| C10 | C09 | C11 | H19 | 55.1° | 60.0° |
| C09 | C11 | C12 | H18 | 120.3° | 120.0° |
| C09 | C11 | C12 | H19 | 120.3° | 120.0° |
| C09 | C11 | C12 | C13 | 52.4° | 60.0° |
| C09 | C11 | C12 | C14 | 66.5° | 60.0° |
| C11 | C09 | C10 | C05 | 67.2° | 60.0° |
| C11 | C09 | C08 | H13 | 68.6° | 60.0° |
| C11 | C09 | C08 | H14 | 172.2° | 180.0° |
| C11 | C09 | C10 | H16 | 53.1° | 180.0° |
| C11 | C09 | C10 | H17 | 172.5° | 60.0° |
| C09 | C11 | H18 | H19 | 119.3° | 120.0° |
| C09 | C11 | C12 | H20 | 171.5° | 180.0° |
| C11 | C12 | C13 | C14 | 121.5° | 120.0° |
| C11 | C12 | C13 | H20 | 119.5° | 120.0° |
| C11 | C12 | C14 | H20 | 120.5° | 120.0° |
| C11 | C12 | C14 | C05 | 58.1° | 60.0° |
| C11 | C12 | C13 | C07 | 52.1° | 60.0° |
| C12 | C11 | C09 | H15 | 179.4° | 180.0° |
| C12 | C11 | H18 | H19 | 119.3° | 120.0° |
| C11 | C12 | C13 | H21 | 68.0° | 180.0° |
| C11 | C12 | C13 | H22 | 172.2° | 60.0° |
| C11 | C12 | C14 | H23 | 178.6° | 60.0° |
| C11 | C12 | C14 | H24 | 62.5° | 180.0° |
| C13 | C12 | C14 | H20 | 116.9° | 120.1° |
| C13 | C12 | C14 | C05 | 64.6° | 60.0° |
| C12 | C13 | C07 | H21 | 120.1° | 120.0° |
| C12 | C13 | C07 | H22 | 120.1° | 120.0° |
| C12 | C13 | C07 | H12 | 179.7° | 180.0° |
| C13 | C12 | C11 | H18 | 67.9° | 60.0° |
| C13 | C12 | C11 | H19 | 172.6° | 180.0° |
| C12 | C13 | H21 | H22 | 119.7° | 120.0° |
| C13 | C12 | C14 | H23 | 56.0° | 180.0° |
| C13 | C12 | C14 | H24 | 174.9° | 60.0° |
| C12 | C14 | C05 | C10 | 57.6° | 60.0° |
| C12 | C14 | C05 | H23 | 120.5° | 120.0° |
| C12 | C14 | C05 | H24 | 120.5° | 120.0° |
| C14 | C12 | C13 | C07 | 69.4° | 60.0° |
| C14 | C12 | C11 | H18 | 173.3° | 180.0° |
| C14 | C12 | C11 | H19 | 53.8° | 60.0° |
| C14 | C12 | C13 | H21 | 170.5° | 60.0° |
| C14 | C12 | C13 | H22 | 50.7° | 180.0° |
| C12 | C14 | H23 | H24 | 118.3° | 120.0° |
| C10 | C05 | C06 | H10 | 171.8° | 180.0° |
| C10 | C05 | C06 | H11 | 69.2° | 60.0° |
| C05 | C10 | C09 | H15 | 178.9° | 180.0° |
| C05 | C10 | H16 | H17 | 119.1° | 120.0° |
| C10 | C05 | C14 | H23 | 178.1° | 60.0° |
| C10 | C05 | C14 | H24 | 63.0° | 180.0° |
| C14 | C05 | C06 | H10 | 54.3° | 60.0° |
| C14 | C05 | C06 | H11 | 173.3° | 180.0° |
| C14 | C05 | C10 | H16 | 52.7° | 180.0° |
| C14 | C05 | C10 | H17 | 172.0° | 60.0° |
| C05 | C14 | C12 | H20 | 178.6° | 179.9° |
| C05 | C14 | H23 | H24 | 118.3° | 120.0° |
| C13 | C07 | C06 | H10 | 55.3° | 60.0° |
| C13 | C07 | C06 | H11 | 174.4° | 179.9° |
| C13 | C07 | C08 | H13 | 68.1° | 60.0° |
| C13 | C07 | C08 | H14 | 172.7° | 180.0° |
| C07 | C13 | C12 | H20 | 171.6° | 180.0° |
| C07 | C13 | H21 | H22 | 119.7° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 119.9° | 120.1° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H12 | 59.2° | 60.0° |
| H11 | C06 | C07 | H12 | 59.8° | 60.0° |
| H12 | C07 | C08 | H13 | 59.8° | 60.0° |
| H12 | C07 | C08 | H14 | 59.4° | 59.9° |
| H12 | C07 | C13 | H21 | 60.2° | 60.0° |
| H12 | C07 | C13 | H22 | 59.6° | 60.0° |
| H13 | C08 | C09 | H15 | 59.0° | 60.0° |
| H14 | C08 | C09 | H15 | 60.2° | 60.0° |
| H15 | C09 | C10 | H16 | 60.8° | 60.0° |
| H15 | C09 | C10 | H17 | 58.6° | 60.0° |
| H15 | C09 | C11 | H18 | 60.4° | 60.0° |
| H15 | C09 | C11 | H19 | 59.1° | 60.0° |
| H18 | C11 | C12 | H20 | 51.2° | 60.0° |
| H19 | C11 | C12 | H20 | 68.3° | 59.9° |
| H20 | C12 | C13 | H21 | 51.4° | 60.0° |
| H20 | C12 | C13 | H22 | 68.3° | 60.0° |
| H20 | C12 | C14 | H23 | 60.9° | 60.0° |
| H20 | C12 | C14 | H24 | 58.0° | 60.0° |
