A1C9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.53Å | 1.50Å | |
| C04 | O05 | sing | 1.43Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.50Å | |
| C04 | C06 | sing | 1.53Å | 1.50Å | |
| C03 | N11 | sing | 1.46Å | 1.55Å | |
| N11 | C10 | doub | 1.28Å | 1.53Å | |
| N13 | N12 | sing | 1.37Å | 1.41Å | |
| O07 | C06 | sing | 1.43Å | 1.47Å | |
| C10 | N12 | sing | 1.37Å | 1.25Å | |
| C10 | C08 | sing | 1.50Å | 1.59Å | |
| C08 | C06 | sing | 1.53Å | 1.45Å | |
| C08 | O09 | sing | 1.43Å | 1.47Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | H8 | sing | 1.01Å | 1.00Å | |
| N13 | H9 | sing | 1.01Å | 1.00Å | |
| O01 | H10 | sing | 0.97Å | 0.95Å | |
| O05 | H11 | sing | 0.97Å | 0.95Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å | |
| O09 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.8° | 109.4° |
| O01 | C02 | H1 | 109.4° | 109.5° |
| O01 | C02 | H2 | 109.4° | 109.4° |
| C02 | O01 | H10 | 109.5° | 114.0° |
| C02 | C03 | C04 | 109.6° | 109.2° |
| C02 | C03 | N11 | 106.5° | 109.3° |
| C03 | C02 | H1 | 109.4° | 109.5° |
| C03 | C02 | H2 | 109.4° | 109.5° |
| C02 | C03 | H3 | 109.0° | 109.2° |
| O05 | C04 | C03 | 109.7° | 109.7° |
| O05 | C04 | C06 | 112.0° | 109.7° |
| O05 | C04 | H4 | 108.8° | 109.7° |
| C04 | O05 | H11 | 109.5° | 114.1° |
| C03 | C04 | C06 | 109.8° | 108.4° |
| C04 | C03 | N11 | 114.3° | 110.5° |
| C04 | C03 | H3 | 109.0° | 109.2° |
| C03 | C04 | H4 | 108.2° | 109.7° |
| C04 | C06 | O07 | 103.8° | 109.7° |
| C04 | C06 | C08 | 115.1° | 108.2° |
| C06 | C04 | H4 | 108.2° | 109.7° |
| C04 | C06 | H5 | 110.2° | 109.7° |
| C03 | N11 | C10 | 117.0° | 125.0° |
| N11 | C03 | H3 | 108.4° | 109.3° |
| N11 | C10 | N12 | 119.2° | 117.9° |
| N11 | C10 | C08 | 118.1° | 124.3° |
| N13 | N12 | C10 | 118.5° | 120.0° |
| N13 | N12 | H7 | 120.8° | 120.0° |
| N12 | N13 | H8 | 109.5° | 111.0° |
| N12 | N13 | H9 | 109.5° | 110.9° |
| O07 | C06 | C08 | 105.6° | 109.8° |
| O07 | C06 | H5 | 110.7° | 109.8° |
| C06 | O07 | H12 | 109.5° | 114.0° |
| N12 | C10 | C08 | 122.7° | 117.9° |
| C10 | N12 | H7 | 120.7° | 120.0° |
| C10 | C08 | C06 | 116.3° | 109.9° |
| C10 | C08 | O09 | 108.6° | 109.4° |
| C10 | C08 | H6 | 105.0° | 109.3° |
| C06 | C08 | O09 | 113.3° | 109.4° |
| C08 | C06 | H5 | 111.0° | 109.7° |
| C06 | C08 | H6 | 106.5° | 109.4° |
| O09 | C08 | H6 | 106.3° | 109.4° |
| C08 | O09 | H13 | 109.5° | 114.0° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H8 | N13 | H9 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H1 | 120.1° | 120.0° |
| O01 | C02 | C03 | H2 | 120.0° | 119.9° |
| O01 | C02 | C03 | C04 | 76.7° | 174.0° |
| O01 | C02 | C03 | N11 | 47.4° | 65.0° |
| O01 | C02 | H1 | H2 | 119.9° | 120.0° |
| O01 | C02 | C03 | H3 | 164.1° | 54.5° |
| C02 | C03 | C04 | O05 | 61.8° | 70.3° |
| C02 | C03 | C04 | N11 | 119.4° | 120.3° |
| C02 | C03 | C04 | H3 | 119.2° | 119.4° |
| C02 | C03 | C04 | C06 | 174.6° | 169.9° |
| C02 | C03 | N11 | H3 | 117.1° | 119.5° |
| C02 | C03 | N11 | C10 | 147.7° | 138.0° |
| C03 | C02 | H1 | H2 | 119.8° | 120.1° |
| C02 | C03 | C04 | H4 | 56.7° | 50.2° |
| C03 | C02 | O01 | H10 | 180.0° | 179.9° |
| O05 | C04 | C03 | C06 | 123.6° | 119.8° |
| O05 | C04 | C03 | H4 | 118.5° | 120.5° |
| O05 | C04 | C06 | H4 | 119.9° | 120.5° |
| O05 | C04 | C03 | N11 | 178.7° | 169.4° |
| O05 | C04 | C06 | O07 | 60.7° | 54.4° |
| O05 | C04 | C06 | C08 | 175.6° | 174.1° |
| O05 | C04 | C03 | H3 | 57.4° | 49.1° |
| O05 | C04 | C06 | H5 | 57.9° | 66.3° |
| C03 | C04 | C06 | H4 | 117.9° | 119.7° |
| C04 | C03 | N11 | H3 | 121.7° | 120.2° |
| C04 | C03 | N11 | C10 | 26.5° | 17.8° |
| C03 | C04 | C06 | O07 | 177.1° | 174.2° |
| C03 | C04 | C06 | C08 | 62.2° | 66.1° |
| C04 | C03 | C02 | H1 | 43.4° | 53.9° |
| C04 | C03 | C02 | H2 | 163.3° | 66.1° |
| C03 | C04 | C06 | H5 | 64.3° | 53.5° |
| C03 | C04 | O05 | H11 | 180.0° | 180.0° |
| C06 | C04 | C03 | N11 | 55.2° | 49.6° |
| C04 | C06 | O07 | C08 | 121.5° | 118.8° |
| C04 | C06 | O07 | H5 | 118.3° | 120.7° |
| C04 | C06 | C08 | C10 | 37.5° | 47.9° |
| C04 | C06 | C08 | H5 | 126.1° | 119.6° |
| C04 | C06 | C08 | O09 | 164.3° | 168.0° |
| C06 | C04 | C03 | H3 | 66.2° | 70.7° |
| C04 | C06 | C08 | H6 | 79.2° | 72.2° |
| C06 | C04 | O05 | H11 | 57.7° | 61.0° |
| C04 | C06 | O07 | H12 | 180.0° | 180.0° |
| C03 | N11 | C10 | N12 | 179.5° | 179.4° |
| C03 | N11 | C10 | C08 | 2.1° | 0.6° |
| N11 | C03 | C02 | H1 | 167.5° | 175.0° |
| N11 | C03 | C02 | H2 | 72.6° | 54.9° |
| N11 | C03 | C04 | H4 | 62.8° | 70.1° |
| N11 | C10 | N12 | N13 | 0.6° | 0.0° |
| N11 | C10 | N12 | C08 | 178.3° | 180.0° |
| N11 | C10 | C08 | C06 | 7.4° | 16.3° |
| N11 | C10 | C08 | O09 | 136.5° | 136.5° |
| C10 | N11 | C03 | H3 | 95.2° | 102.5° |
| N11 | C10 | C08 | H6 | 110.1° | 103.7° |
| N11 | C10 | N12 | H7 | 179.4° | 180.0° |
| N13 | N12 | C10 | H7 | 180.0° | 179.9° |
| N13 | N12 | C10 | C08 | 178.9° | 180.0° |
| N12 | N13 | H8 | H9 | 120.0° | 123.9° |
| O07 | C06 | C08 | C10 | 151.3° | 167.6° |
| O07 | C06 | C08 | H5 | 120.0° | 120.6° |
| O07 | C06 | C08 | O09 | 81.9° | 72.3° |
| O07 | C06 | C04 | H4 | 59.2° | 66.1° |
| O07 | C06 | C08 | H6 | 34.7° | 47.5° |
| N12 | C10 | C08 | C06 | 174.3° | 163.7° |
| N12 | C10 | C08 | O09 | 45.2° | 43.5° |
| N12 | C10 | C08 | H6 | 68.2° | 76.3° |
| C10 | N12 | N13 | H8 | 180.0° | 180.0° |
| C10 | N12 | N13 | H9 | 60.0° | 56.1° |
| C10 | C08 | C06 | O09 | 126.8° | 120.1° |
| C10 | C08 | C06 | H6 | 116.7° | 120.1° |
| C10 | C08 | O09 | H6 | 112.6° | 119.8° |
| C10 | C08 | C06 | H5 | 88.6° | 71.8° |
| C08 | C10 | N12 | H7 | 1.1° | 0.0° |
| C10 | C08 | O09 | H13 | 180.0° | 59.6° |
| C06 | C08 | O09 | H6 | 116.7° | 119.8° |
| C08 | C06 | C04 | H4 | 55.7° | 53.6° |
| C08 | C06 | O07 | H12 | 58.5° | 61.3° |
| C06 | C08 | O09 | H13 | 49.2° | 180.0° |
| O09 | C08 | C06 | H5 | 38.2° | 48.4° |
| H1 | C02 | C03 | H3 | 75.8° | 65.5° |
| H1 | C02 | O01 | H10 | 59.9° | 59.9° |
| H2 | C02 | C03 | H3 | 44.1° | 174.5° |
| H2 | C02 | O01 | H10 | 60.0° | 60.1° |
| H3 | C03 | C04 | H4 | 175.8° | 169.6° |
| H4 | C04 | C06 | H5 | 177.8° | 173.2° |
| H4 | C04 | O05 | H11 | 61.9° | 59.5° |
| H5 | C06 | C08 | H6 | 154.7° | 168.2° |
| H5 | C06 | O07 | H12 | 61.7° | 59.3° |
| H6 | C08 | O09 | H13 | 67.5° | 60.2° |
| H7 | N12 | N13 | H8 | 0.0° | 0.1° |
| H7 | N12 | N13 | H9 | 120.0° | 124.0° |
