A1CK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O11 | doub | 1.21Å | 1.26Å | |
| C11 | O12 | sing | 1.34Å | 1.28Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C2 | sing | 1.53Å | 1.60Å | |
| C2 | S1 | sing | 1.84Å | 1.54Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| S1 | C6 | sing | 1.84Å | 1.80Å | |
| C6 | C5 | sing | 1.54Å | 1.48Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| N1 | C3 | sing | 1.34Å | 1.37Å | |
| C3 | O3 | doub | 1.22Å | 1.20Å | |
| C3 | N2 | sing | 1.34Å | 1.41Å | |
| N2 | C4 | sing | 1.47Å | 1.35Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | O12 | 122.6° | 120.0° |
| O11 | C11 | C10 | 118.8° | 120.0° |
| O12 | C11 | C10 | 118.3° | 120.1° |
| C11 | O12 | H1 | 109.5° | 117.0° |
| C11 | C10 | C9 | 115.2° | 109.5° |
| C11 | C10 | H101 | 108.0° | 109.4° |
| C11 | C10 | H102 | 108.0° | 109.4° |
| C10 | C9 | C8 | 113.7° | 109.5° |
| C10 | C9 | H91 | 108.4° | 109.4° |
| C10 | C9 | H92 | 108.4° | 109.5° |
| C9 | C10 | H101 | 108.0° | 109.5° |
| C9 | C10 | H102 | 108.0° | 109.5° |
| C9 | C8 | C7 | 112.0° | 109.5° |
| C9 | C8 | H81 | 108.8° | 109.5° |
| C9 | C8 | H82 | 108.8° | 109.5° |
| C8 | C9 | H91 | 108.4° | 109.5° |
| C8 | C9 | H92 | 108.4° | 109.5° |
| C8 | C7 | C2 | 120.0° | 109.5° |
| C8 | C7 | H71 | 106.8° | 109.5° |
| C8 | C7 | H72 | 106.8° | 109.4° |
| C7 | C8 | H81 | 108.9° | 109.5° |
| C7 | C8 | H82 | 108.9° | 109.4° |
| C7 | C2 | S1 | 134.6° | 110.8° |
| C7 | C2 | C4 | 108.5° | 110.8° |
| C7 | C2 | H2 | 91.6° | 110.8° |
| C2 | C7 | H71 | 106.8° | 109.5° |
| C2 | C7 | H72 | 106.8° | 109.5° |
| S1 | C2 | C4 | 116.7° | 102.7° |
| C2 | S1 | C6 | 92.9° | 94.8° |
| S1 | C2 | H2 | 91.7° | 110.8° |
| C2 | C4 | C5 | 107.8° | 112.4° |
| C2 | C4 | N2 | 101.2° | 109.2° |
| C4 | C2 | H2 | 91.7° | 110.8° |
| C2 | C4 | H4 | 112.4° | 110.3° |
| S1 | C6 | C5 | 110.9° | 102.7° |
| S1 | C6 | H61 | 109.1° | 110.8° |
| S1 | C6 | H62 | 109.1° | 110.9° |
| C6 | C5 | N1 | 112.8° | 109.2° |
| C6 | C5 | C4 | 108.0° | 112.4° |
| C5 | C6 | H61 | 109.1° | 110.8° |
| C5 | C6 | H62 | 109.1° | 110.8° |
| C6 | C5 | H5 | 110.8° | 110.3° |
| N1 | C5 | C4 | 103.0° | 104.0° |
| C5 | N1 | C3 | 111.7° | 109.1° |
| N1 | C5 | H5 | 111.3° | 110.3° |
| C5 | N1 | HN1 | 124.1° | 125.5° |
| C5 | C4 | N2 | 105.6° | 104.0° |
| C4 | C5 | H5 | 110.6° | 110.5° |
| C5 | C4 | H4 | 113.1° | 110.3° |
| N1 | C3 | O3 | 124.8° | 123.0° |
| N1 | C3 | N2 | 104.9° | 113.9° |
| C3 | N1 | HN1 | 124.2° | 125.5° |
| O3 | C3 | N2 | 130.2° | 123.1° |
| C3 | N2 | C4 | 113.5° | 109.1° |
| C3 | N2 | HN2 | 123.2° | 125.5° |
| N2 | C4 | H4 | 115.8° | 110.6° |
| C4 | N2 | HN2 | 123.2° | 125.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.4° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | O12 | C10 | 175.2° | 180.0° |
| O11 | C11 | C10 | C9 | 46.2° | 0.0° |
| O11 | C11 | C10 | H101 | 74.6° | 120.0° |
| O11 | C11 | C10 | H102 | 167.1° | 120.0° |
| O11 | C11 | O12 | H1 | 0.0° | 0.0° |
| O12 | C11 | C10 | C9 | 138.4° | 180.0° |
| O12 | C11 | C10 | H101 | 100.8° | 60.0° |
| O12 | C11 | C10 | H102 | 17.5° | 60.0° |
| C11 | C10 | C9 | H101 | 120.8° | 120.0° |
| C11 | C10 | C9 | H102 | 120.8° | 120.0° |
| C11 | C10 | C9 | C8 | 65.9° | 180.0° |
| C11 | C10 | C9 | H91 | 54.7° | 60.0° |
| C11 | C10 | C9 | H92 | 173.4° | 60.0° |
| C11 | C10 | H101 | H102 | 117.4° | 119.9° |
| C10 | C11 | O12 | H1 | 175.2° | 180.0° |
| C10 | C9 | C8 | H91 | 120.6° | 120.0° |
| C10 | C9 | C8 | H92 | 120.7° | 120.0° |
| C10 | C9 | C8 | C7 | 166.5° | 180.0° |
| C10 | C9 | C8 | H81 | 46.1° | 60.0° |
| C10 | C9 | C8 | H82 | 73.1° | 60.0° |
| C10 | C9 | H91 | H92 | 118.1° | 120.0° |
| C9 | C10 | H101 | H102 | 117.4° | 120.0° |
| C9 | C8 | C7 | H81 | 120.4° | 120.1° |
| C9 | C8 | C7 | H82 | 120.4° | 120.0° |
| C9 | C8 | C7 | C2 | 165.0° | 180.0° |
| C9 | C8 | C7 | H71 | 43.5° | 59.9° |
| C9 | C8 | C7 | H72 | 73.5° | 60.0° |
| C9 | C8 | H81 | H82 | 118.8° | 120.0° |
| C8 | C9 | H91 | H92 | 118.0° | 120.0° |
| C8 | C9 | C10 | H101 | 173.3° | 60.0° |
| C8 | C9 | C10 | H102 | 54.9° | 60.0° |
| C8 | C7 | C2 | H71 | 121.5° | 120.1° |
| C8 | C7 | C2 | H72 | 121.5° | 119.9° |
| C8 | C7 | C2 | S1 | 48.4° | 66.4° |
| C8 | C7 | C2 | C4 | 137.9° | 179.7° |
| C8 | C7 | C2 | H2 | 45.6° | 56.9° |
| C8 | C7 | H71 | H72 | 115.3° | 119.9° |
| C7 | C8 | H81 | H82 | 118.9° | 119.9° |
| C7 | C8 | C9 | H91 | 72.9° | 60.0° |
| C7 | C8 | C9 | H92 | 45.8° | 60.0° |
| C7 | C2 | S1 | C4 | 173.3° | 118.3° |
| C7 | C2 | S1 | H2 | 94.0° | 123.4° |
| C7 | C2 | C4 | H2 | 92.3° | 123.4° |
| C7 | C2 | S1 | C6 | 168.7° | 153.0° |
| C7 | C2 | C4 | C5 | 171.4° | 142.9° |
| C7 | C2 | C4 | N2 | 78.0° | 28.1° |
| C2 | C7 | H71 | H72 | 115.3° | 120.0° |
| C2 | C7 | C8 | H81 | 74.7° | 59.9° |
| C2 | C7 | C8 | H82 | 44.6° | 60.0° |
| C7 | C2 | C4 | H4 | 46.1° | 93.6° |
| S1 | C2 | C4 | H2 | 92.7° | 118.3° |
| C2 | S1 | C6 | C5 | 17.9° | 34.7° |
| S1 | C2 | C4 | C5 | 13.6° | 24.6° |
| S1 | C2 | C4 | N2 | 97.0° | 90.2° |
| S1 | C2 | C7 | H71 | 73.1° | 173.5° |
| S1 | C2 | C7 | H72 | 169.9° | 53.5° |
| C2 | S1 | C6 | H61 | 102.3° | 153.0° |
| C2 | S1 | C6 | H62 | 138.1° | 83.7° |
| S1 | C2 | C4 | H4 | 138.9° | 148.1° |
| C4 | C2 | S1 | C6 | 18.0° | 34.7° |
| C2 | C4 | C5 | C6 | 0.7° | 0.0° |
| C2 | C4 | C5 | N1 | 118.9° | 118.0° |
| C2 | C4 | C5 | N2 | 107.6° | 118.0° |
| C2 | C4 | C5 | H4 | 124.9° | 123.5° |
| C2 | C4 | N2 | C3 | 122.4° | 120.2° |
| C2 | C4 | N2 | H4 | 121.8° | 121.5° |
| C4 | C2 | C7 | H71 | 100.6° | 60.2° |
| C4 | C2 | C7 | H72 | 16.4° | 59.8° |
| C2 | C4 | C5 | H5 | 122.2° | 123.6° |
| C2 | C4 | N2 | HN2 | 57.7° | 59.9° |
| S1 | C6 | C5 | H61 | 120.2° | 118.3° |
| S1 | C6 | C5 | H62 | 120.2° | 118.4° |
| S1 | C6 | C5 | N1 | 101.0° | 90.3° |
| S1 | C6 | C5 | C4 | 12.2° | 24.6° |
| C6 | S1 | C2 | H2 | 74.7° | 83.6° |
| S1 | C6 | H61 | H62 | 119.4° | 123.4° |
| S1 | C6 | C5 | H5 | 133.5° | 148.4° |
| C6 | C5 | N1 | C4 | 116.2° | 120.2° |
| C6 | C5 | N1 | H5 | 125.3° | 121.3° |
| C6 | C5 | C4 | H5 | 121.5° | 123.6° |
| C6 | C5 | N1 | C3 | 106.9° | 120.2° |
| C6 | C5 | C4 | N2 | 108.3° | 118.0° |
| C5 | C6 | H61 | H62 | 119.4° | 123.3° |
| C6 | C5 | C4 | H4 | 124.2° | 123.5° |
| C6 | C5 | N1 | HN1 | 73.1° | 59.8° |
| N1 | C5 | C4 | H5 | 119.0° | 118.3° |
| C5 | N1 | C3 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C3 | O3 | 179.3° | 180.0° |
| C5 | N1 | C3 | N2 | 3.7° | 0.0° |
| N1 | C5 | C4 | N2 | 11.3° | 0.0° |
| N1 | C5 | C6 | H61 | 138.8° | 28.0° |
| N1 | C5 | C6 | H62 | 19.2° | 151.3° |
| N1 | C5 | C4 | H4 | 116.3° | 118.5° |
| C4 | C5 | N1 | C3 | 9.3° | 0.0° |
| C5 | C4 | N2 | C3 | 10.1° | 0.1° |
| C5 | C4 | N2 | H4 | 125.9° | 118.3° |
| C5 | C4 | C2 | H2 | 79.1° | 93.7° |
| C4 | C5 | C6 | H61 | 108.1° | 142.9° |
| C4 | C5 | C6 | H62 | 132.4° | 93.8° |
| C4 | C5 | N1 | HN1 | 170.7° | 180.0° |
| C5 | C4 | N2 | HN2 | 169.9° | 180.0° |
| N1 | C3 | O3 | N2 | 174.4° | 180.0° |
| N1 | C3 | N2 | C4 | 4.3° | 0.1° |
| C3 | N1 | C5 | H5 | 127.8° | 118.5° |
| N1 | C3 | N2 | HN2 | 175.7° | 180.0° |
| O3 | C3 | N2 | C4 | 170.9° | 180.0° |
| O3 | C3 | N1 | HN1 | 0.7° | 0.1° |
| O3 | C3 | N2 | HN2 | 9.1° | 0.1° |
| C3 | N2 | C4 | HN2 | 180.0° | 179.9° |
| C3 | N2 | C4 | H4 | 115.8° | 118.3° |
| N2 | C3 | N1 | HN1 | 176.3° | 179.9° |
| N2 | C4 | C2 | H2 | 170.3° | 151.5° |
| N2 | C4 | C5 | H5 | 130.3° | 118.4° |
| H2 | C2 | C7 | H71 | 167.1° | 63.1° |
| H2 | C2 | C7 | H72 | 75.9° | 176.9° |
| H2 | C2 | C4 | H4 | 46.2° | 29.8° |
| H71 | C7 | C8 | H81 | 163.9° | 180.0° |
| H71 | C7 | C8 | H82 | 76.9° | 60.0° |
| H72 | C7 | C8 | H81 | 46.8° | 60.0° |
| H72 | C7 | C8 | H82 | 166.1° | 180.0° |
| H81 | C8 | C9 | H91 | 166.7° | 180.0° |
| H81 | C8 | C9 | H92 | 74.6° | 60.0° |
| H82 | C8 | C9 | H91 | 47.5° | 60.0° |
| H82 | C8 | C9 | H92 | 166.2° | 180.0° |
| H91 | C9 | C10 | H101 | 66.1° | 180.0° |
| H91 | C9 | C10 | H102 | 175.5° | 60.0° |
| H92 | C9 | C10 | H101 | 52.6° | 60.0° |
| H92 | C9 | C10 | H102 | 65.7° | 179.9° |
| H61 | C6 | C5 | H5 | 13.3° | 93.3° |
| H62 | C6 | C5 | H5 | 106.3° | 29.9° |
| H5 | C5 | C4 | H4 | 2.7° | 0.1° |
| H5 | C5 | N1 | HN1 | 52.2° | 61.6° |
| H4 | C4 | N2 | HN2 | 64.2° | 61.6° |
