A1KTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N10 | sing | 1.48Å | 1.51Å | |
| C11 | C08 | sing | 1.54Å | 1.56Å | |
| N10 | C09 | sing | 1.48Å | 1.51Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C02 | C07 | sing | 1.54Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| C08 | C05 | sing | 1.50Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C05 | O06 | doub | 1.21Å | 1.24Å | |
| C05 | N04 | sing | 1.34Å | 1.39Å | |
| C03 | N04 | sing | 1.46Å | 1.45Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å | |
| N10 | H11 | sing | 1.01Å | 1.00Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C11 | C08 | 90.4° | 86.0° |
| C11 | N10 | C09 | 91.7° | 90.8° |
| N10 | C11 | H8 | 114.0° | 113.8° |
| N10 | C11 | H9 | 114.0° | 113.8° |
| C11 | N10 | H11 | 113.7° | 110.9° |
| C11 | C08 | C07 | 115.5° | 113.5° |
| C11 | C08 | C05 | 108.1° | 113.8° |
| C11 | C08 | C09 | 87.4° | 86.8° |
| C08 | C11 | H8 | 114.0° | 113.8° |
| C08 | C11 | H9 | 114.0° | 113.8° |
| N10 | C09 | C08 | 90.2° | 86.1° |
| N10 | C09 | H6 | 114.0° | 113.8° |
| N10 | C09 | H7 | 114.1° | 113.9° |
| C09 | N10 | H11 | 113.7° | 111.0° |
| O01 | C02 | C07 | 109.3° | 109.5° |
| O01 | C02 | C03 | 110.0° | 109.6° |
| O01 | C02 | H1 | 110.7° | 109.5° |
| C02 | O01 | H13 | 109.5° | 113.9° |
| C07 | C02 | C03 | 108.6° | 109.0° |
| C02 | C07 | C08 | 111.2° | 108.0° |
| C07 | C02 | H1 | 109.1° | 109.5° |
| C02 | C07 | H4 | 109.0° | 109.8° |
| C02 | C07 | H5 | 109.0° | 109.7° |
| C02 | C03 | N04 | 111.6° | 111.1° |
| C03 | C02 | H1 | 109.1° | 109.6° |
| C02 | C03 | H2 | 108.9° | 109.1° |
| C02 | C03 | H3 | 108.9° | 109.2° |
| C07 | C08 | C05 | 113.5° | 112.9° |
| C07 | C08 | C09 | 115.3° | 113.5° |
| C08 | C07 | H4 | 109.1° | 109.8° |
| C08 | C07 | H5 | 109.0° | 109.8° |
| C05 | C08 | C09 | 114.4° | 113.9° |
| C08 | C05 | O06 | 122.5° | 118.9° |
| C08 | C05 | N04 | 120.4° | 122.2° |
| C08 | C09 | H6 | 114.0° | 113.8° |
| C08 | C09 | H7 | 114.1° | 113.8° |
| O06 | C05 | N04 | 117.1° | 118.9° |
| C05 | N04 | C03 | 123.8° | 123.8° |
| C05 | N04 | H10 | 118.1° | 118.1° |
| N04 | C03 | H2 | 108.9° | 109.2° |
| N04 | C03 | H3 | 108.9° | 109.2° |
| C03 | N04 | H10 | 118.1° | 118.1° |
| H2 | C03 | H3 | 109.5° | 109.1° |
| H4 | C07 | H5 | 109.5° | 109.8° |
| H6 | C09 | H7 | 109.5° | 112.9° |
| H8 | C11 | H9 | 109.4° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C11 | C08 | H8 | 116.7° | 114.3° |
| N10 | C11 | C08 | H9 | 116.6° | 114.3° |
| C11 | N10 | C09 | H11 | 116.9° | 112.9° |
| N10 | C11 | C08 | C07 | 112.4° | 90.8° |
| N10 | C11 | C08 | C05 | 119.3° | 138.2° |
| N10 | C11 | C08 | C09 | 4.5° | 23.5° |
| C11 | N10 | C09 | H6 | 111.9° | 138.7° |
| C11 | N10 | C09 | H7 | 121.2° | 90.0° |
| N10 | C11 | H8 | H9 | 129.0° | 131.8° |
| C11 | C08 | C07 | C02 | 83.7° | 86.2° |
| C11 | C08 | C07 | C05 | 125.6° | 131.4° |
| C11 | C08 | C07 | C09 | 99.7° | 97.1° |
| C11 | C08 | C05 | C09 | 95.5° | 97.4° |
| C11 | C08 | C05 | O06 | 60.2° | 63.7° |
| C11 | C08 | C05 | N04 | 119.3° | 116.3° |
| C11 | C08 | C07 | H4 | 36.5° | 33.5° |
| C11 | C08 | C07 | H5 | 156.0° | 154.3° |
| C11 | C08 | C09 | H6 | 112.1° | 137.8° |
| C11 | C08 | C09 | H7 | 121.1° | 90.9° |
| C08 | C11 | H8 | H9 | 129.0° | 131.8° |
| C08 | C11 | N10 | H11 | 121.6° | 137.3° |
| N10 | C09 | C08 | C07 | 112.5° | 90.8° |
| N10 | C09 | C08 | C05 | 113.2° | 138.1° |
| N10 | C09 | C08 | H6 | 116.6° | 114.3° |
| N10 | C09 | C08 | H7 | 116.6° | 114.4° |
| N10 | C09 | H6 | H7 | 129.2° | 131.8° |
| C09 | N10 | C11 | H8 | 121.3° | 89.9° |
| C09 | N10 | C11 | H9 | 112.0° | 138.6° |
| O01 | C02 | C07 | C03 | 120.0° | 119.9° |
| O01 | C02 | C07 | H1 | 121.2° | 120.2° |
| O01 | C02 | C03 | H1 | 121.6° | 120.3° |
| O01 | C02 | C07 | C08 | 176.3° | 175.3° |
| O01 | C02 | C03 | N04 | 171.9° | 172.3° |
| O01 | C02 | C03 | H2 | 51.6° | 51.9° |
| O01 | C02 | C03 | H3 | 67.8° | 67.2° |
| O01 | C02 | C07 | H4 | 56.0° | 55.6° |
| O01 | C02 | C07 | H5 | 63.5° | 65.1° |
| C07 | C02 | C03 | H1 | 118.8° | 119.9° |
| C02 | C07 | C08 | H4 | 120.2° | 119.7° |
| C02 | C07 | C08 | H5 | 120.2° | 119.6° |
| C02 | C07 | C08 | C05 | 41.8° | 45.2° |
| C02 | C07 | C08 | C09 | 176.5° | 176.8° |
| C07 | C02 | C03 | N04 | 52.3° | 52.5° |
| C07 | C02 | C03 | H2 | 68.0° | 68.0° |
| C07 | C02 | C03 | H3 | 172.6° | 172.9° |
| C02 | C07 | H4 | H5 | 119.2° | 120.7° |
| C07 | C02 | O01 | H13 | 180.0° | 180.0° |
| C03 | C02 | C07 | C08 | 63.7° | 64.8° |
| C02 | C03 | N04 | C05 | 22.0° | 21.6° |
| C02 | C03 | N04 | H2 | 120.3° | 120.4° |
| C02 | C03 | N04 | H3 | 120.3° | 120.5° |
| C02 | C03 | H2 | H3 | 119.0° | 119.2° |
| C03 | C02 | C07 | H4 | 176.1° | 175.5° |
| C03 | C02 | C07 | H5 | 56.6° | 54.8° |
| C02 | C03 | N04 | H10 | 158.1° | 158.4° |
| C03 | C02 | O01 | H13 | 60.9° | 60.5° |
| C07 | C08 | C05 | C09 | 135.1° | 131.4° |
| C07 | C08 | C05 | O06 | 170.4° | 165.0° |
| C07 | C08 | C05 | N04 | 10.1° | 15.0° |
| C08 | C07 | C02 | H1 | 55.1° | 55.1° |
| C08 | C07 | H4 | H5 | 119.2° | 120.8° |
| C07 | C08 | C09 | H6 | 130.9° | 23.5° |
| C07 | C08 | C09 | H7 | 4.1° | 154.8° |
| C07 | C08 | C11 | H8 | 4.2° | 154.9° |
| C07 | C08 | C11 | H9 | 130.9° | 23.4° |
| C08 | C05 | O06 | N04 | 179.5° | 180.0° |
| C08 | C05 | N04 | C03 | 0.1° | 2.5° |
| C05 | C08 | C07 | H4 | 162.1° | 164.9° |
| C05 | C08 | C07 | H5 | 78.4° | 74.3° |
| C05 | C08 | C09 | H6 | 3.4° | 107.6° |
| C05 | C08 | C09 | H7 | 130.2° | 23.7° |
| C05 | C08 | C11 | H8 | 124.0° | 23.9° |
| C05 | C08 | C11 | H9 | 2.7° | 107.5° |
| C08 | C05 | N04 | H10 | 180.0° | 177.6° |
| C09 | C08 | C05 | O06 | 35.3° | 33.6° |
| C09 | C08 | C05 | N04 | 145.2° | 146.4° |
| C09 | C08 | C07 | H4 | 63.2° | 63.5° |
| C09 | C08 | C07 | H5 | 56.3° | 57.2° |
| C08 | C09 | H6 | H7 | 129.1° | 131.7° |
| C09 | C08 | C11 | H8 | 121.1° | 90.8° |
| C09 | C08 | C11 | H9 | 112.2° | 137.8° |
| C08 | C09 | N10 | H11 | 121.5° | 137.3° |
| O06 | C05 | N04 | C03 | 179.6° | 177.5° |
| O06 | C05 | N04 | H10 | 0.4° | 2.4° |
| C05 | N04 | C03 | H10 | 180.0° | 179.9° |
| C05 | N04 | C03 | H2 | 98.3° | 98.7° |
| C05 | N04 | C03 | H3 | 142.3° | 142.1° |
| N04 | C03 | C02 | H1 | 66.4° | 67.4° |
| N04 | C03 | H2 | H3 | 119.0° | 119.2° |
| H1 | C02 | C03 | H2 | 173.3° | 172.2° |
| H1 | C02 | C03 | H3 | 53.9° | 53.1° |
| H1 | C02 | C07 | H4 | 65.2° | 64.6° |
| H1 | C02 | C07 | H5 | 175.3° | 174.7° |
| H1 | C02 | O01 | H13 | 59.8° | 59.8° |
| H2 | C03 | N04 | H10 | 81.6° | 81.2° |
| H3 | C03 | N04 | H10 | 37.7° | 38.0° |
| H6 | C09 | N10 | H11 | 4.9° | 108.4° |
| H7 | C09 | N10 | H11 | 121.9° | 22.9° |
| H8 | C11 | N10 | H11 | 121.7° | 23.0° |
| H9 | C11 | N10 | H11 | 5.0° | 108.4° |
