A1JEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C11 | doub | 1.22Å | 1.21Å | |
| C01 | N01 | sing | 1.49Å | 1.50Å | |
| C01 | C09 | sing | 1.53Å | 1.46Å | |
| N01 | C02 | sing | 1.48Å | 1.47Å | |
| C02 | C08 | sing | 1.56Å | 1.45Å | |
| C03 | C04 | doub | 1.37Å | 1.38Å | Aromatic |
| C03 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| F01 | C05 | sing | 1.35Å | 1.35Å | |
| C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.36Å | Aromatic |
| C07 | O02 | sing | 1.34Å | 1.38Å | |
| C07 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| O02 | C08 | sing | 1.42Å | 1.38Å | |
| C08 | C09 | sing | 1.54Å | 1.41Å | |
| C09 | N02 | sing | 1.41Å | 1.42Å | |
| C10 | N02 | sing | 1.47Å | 1.47Å | |
| N02 | C11 | sing | 1.31Å | 1.36Å | |
| C11 | C12 | sing | 1.46Å | 1.50Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H05 | sing | 1.09Å | 1.10Å | |
| C03 | H06 | sing | 1.08Å | 1.08Å | |
| C04 | H07 | sing | 1.08Å | 1.08Å | |
| C06 | H08 | sing | 1.08Å | 1.08Å | |
| C08 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H03 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C11 | N02 | 119.0° | 115.1° |
| O01 | C11 | C12 | 119.9° | 115.1° |
| N01 | C01 | C09 | 97.2° | 103.1° |
| C01 | N01 | C02 | 108.6° | 108.6° |
| N01 | C01 | H02 | 112.4° | 110.7° |
| N01 | C01 | H01 | 112.5° | 110.7° |
| C01 | N01 | H03 | 109.7° | 111.0° |
| C01 | C09 | C08 | 110.5° | 102.9° |
| C01 | C09 | N02 | 125.5° | 119.1° |
| C09 | C01 | H02 | 112.5° | 110.7° |
| C09 | C01 | H01 | 112.4° | 110.7° |
| C01 | C09 | H10 | 99.2° | 106.2° |
| N01 | C02 | C08 | 106.4° | 106.5° |
| N01 | C02 | H04 | 110.2° | 110.0° |
| N01 | C02 | H05 | 110.2° | 110.1° |
| C02 | N01 | H03 | 109.7° | 111.0° |
| C02 | C08 | O02 | 119.1° | 104.2° |
| C02 | C08 | C09 | 100.5° | 99.9° |
| C08 | C02 | H04 | 110.2° | 110.0° |
| C08 | C02 | H05 | 110.2° | 110.1° |
| C02 | C08 | H09 | 103.1° | 113.9° |
| C04 | C03 | C12 | 118.5° | 120.9° |
| C03 | C04 | C05 | 119.4° | 119.5° |
| C04 | C03 | H06 | 120.7° | 119.6° |
| C03 | C04 | H07 | 120.3° | 120.2° |
| C03 | C12 | C07 | 120.3° | 119.7° |
| C03 | C12 | C11 | 117.9° | 116.7° |
| C12 | C03 | H06 | 120.7° | 119.6° |
| C04 | C05 | F01 | 119.5° | 119.9° |
| C04 | C05 | C06 | 122.2° | 120.1° |
| C05 | C04 | H07 | 120.3° | 120.2° |
| F01 | C05 | C06 | 118.3° | 119.9° |
| C05 | C06 | C07 | 117.9° | 121.2° |
| C05 | C06 | H08 | 121.0° | 119.4° |
| C06 | C07 | O02 | 116.3° | 115.0° |
| C06 | C07 | C12 | 121.5° | 118.5° |
| C07 | C06 | H08 | 121.1° | 119.4° |
| O02 | C07 | C12 | 122.2° | 126.5° |
| C07 | O02 | C08 | 116.8° | 126.3° |
| C07 | C12 | C11 | 121.4° | 123.6° |
| O02 | C08 | C09 | 124.1° | 109.6° |
| O02 | C08 | H09 | 103.8° | 114.3° |
| C08 | C09 | N02 | 116.1° | 115.7° |
| C09 | C08 | H09 | 103.5° | 113.7° |
| C08 | C09 | H10 | 99.5° | 106.0° |
| C09 | N02 | C10 | 116.0° | 114.4° |
| C09 | N02 | C11 | 124.4° | 131.2° |
| N02 | C09 | H10 | 99.4° | 106.0° |
| C10 | N02 | C11 | 119.7° | 114.4° |
| N02 | C10 | H12 | 109.5° | 109.5° |
| N02 | C10 | H11 | 109.5° | 109.5° |
| N02 | C10 | H13 | 109.5° | 109.4° |
| N02 | C11 | C12 | 121.1° | 129.7° |
| H02 | C01 | H01 | 109.5° | 110.7° |
| H04 | C02 | H05 | 109.5° | 110.1° |
| H12 | C10 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C11 | C12 | C03 | 38.4° | 10.1° |
| O01 | C11 | C12 | C07 | 135.0° | 168.7° |
| O01 | C11 | N02 | C09 | 179.4° | 164.7° |
| O01 | C11 | N02 | C10 | 1.0° | 15.4° |
| O01 | C11 | N02 | C12 | 177.7° | 179.7° |
| N01 | C01 | C09 | H02 | 117.9° | 118.4° |
| N01 | C01 | C09 | H01 | 117.9° | 118.4° |
| C01 | N01 | C02 | H03 | 119.9° | 122.3° |
| C01 | N01 | C02 | C08 | 3.2° | 3.7° |
| N01 | C01 | C09 | C08 | 39.0° | 40.9° |
| N01 | C01 | C09 | N02 | 108.5° | 170.4° |
| N01 | C01 | H02 | H01 | 125.8° | 123.1° |
| C01 | N01 | C02 | H04 | 122.8° | 122.9° |
| C01 | N01 | C02 | H05 | 116.3° | 115.6° |
| N01 | C01 | C09 | H10 | 142.9° | 70.3° |
| C09 | C01 | N01 | C02 | 19.9° | 22.9° |
| C01 | C09 | C08 | C02 | 42.2° | 41.8° |
| C01 | C09 | C08 | O02 | 178.6° | 67.2° |
| C01 | C09 | C08 | N02 | 150.9° | 131.5° |
| C01 | C09 | C08 | H10 | 103.6° | 111.3° |
| C01 | C09 | N02 | H10 | 108.5° | 119.4° |
| C01 | C09 | N02 | C10 | 22.4° | 95.3° |
| C01 | C09 | N02 | C11 | 157.9° | 84.8° |
| C09 | C01 | H02 | H01 | 125.7° | 123.2° |
| C01 | C09 | C08 | H09 | 64.1° | 163.6° |
| C09 | C01 | N01 | H03 | 139.8° | 99.3° |
| N01 | C02 | C08 | H04 | 119.5° | 119.2° |
| N01 | C02 | C08 | H05 | 119.5° | 119.3° |
| N01 | C02 | C08 | O02 | 165.0° | 85.1° |
| N01 | C02 | C08 | C09 | 25.9° | 28.2° |
| C02 | N01 | C01 | H02 | 137.8° | 141.3° |
| C02 | N01 | C01 | H01 | 98.0° | 95.5° |
| N01 | C02 | H04 | H05 | 121.4° | 121.5° |
| N01 | C02 | C08 | H09 | 80.7° | 149.7° |
| C02 | C08 | O02 | C07 | 175.2° | 179.1° |
| C02 | C08 | O02 | C09 | 129.0° | 106.1° |
| C02 | C08 | O02 | H09 | 113.8° | 125.0° |
| C02 | C08 | C09 | H09 | 106.3° | 121.7° |
| C02 | C08 | C09 | N02 | 108.6° | 173.4° |
| C08 | C02 | H04 | H05 | 121.4° | 121.5° |
| C02 | C08 | C09 | H10 | 145.9° | 69.4° |
| C08 | C02 | N01 | H03 | 116.6° | 125.9° |
| C04 | C03 | C12 | H06 | 180.0° | 180.0° |
| C03 | C04 | C05 | H07 | 180.0° | 179.9° |
| C03 | C04 | C05 | F01 | 176.8° | 179.7° |
| C03 | C04 | C05 | C06 | 1.5° | 0.2° |
| C04 | C03 | C12 | C07 | 4.1° | 0.1° |
| C04 | C03 | C12 | C11 | 177.5° | 179.0° |
| C12 | C03 | C04 | C05 | 0.9° | 0.2° |
| C03 | C12 | C07 | C06 | 5.0° | 0.0° |
| C03 | C12 | C07 | O02 | 176.2° | 178.9° |
| C03 | C12 | C07 | C11 | 173.2° | 178.7° |
| C03 | C12 | C11 | N02 | 144.0° | 169.6° |
| C12 | C03 | C04 | H07 | 179.1° | 179.7° |
| C04 | C05 | F01 | C06 | 178.4° | 179.9° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C03 | H06 | 179.1° | 179.8° |
| C04 | C05 | C06 | H08 | 179.3° | 179.9° |
| F01 | C05 | C06 | C07 | 177.6° | 179.9° |
| F01 | C05 | C04 | H07 | 3.2° | 0.3° |
| F01 | C05 | C06 | H08 | 2.4° | 0.2° |
| C05 | C06 | C07 | H08 | 180.0° | 180.0° |
| C05 | C06 | C07 | O02 | 178.6° | 179.0° |
| C05 | C06 | C07 | C12 | 2.5° | 0.1° |
| C06 | C05 | C04 | H07 | 178.5° | 179.8° |
| C06 | C07 | O02 | C12 | 178.9° | 179.0° |
| C06 | C07 | O02 | C08 | 118.4° | 139.7° |
| C06 | C07 | C12 | C11 | 178.1° | 178.7° |
| C07 | O02 | C08 | C09 | 46.2° | 73.0° |
| O02 | C07 | C12 | C11 | 3.0° | 2.3° |
| O02 | C07 | C06 | H08 | 1.4° | 1.0° |
| C07 | O02 | C08 | H09 | 71.0° | 55.9° |
| C12 | C07 | O02 | C08 | 60.5° | 39.3° |
| C07 | C12 | C11 | N02 | 42.7° | 11.6° |
| C07 | C12 | C03 | H06 | 175.9° | 179.9° |
| C12 | C07 | C06 | H08 | 177.5° | 180.0° |
| O02 | C08 | C09 | H09 | 117.3° | 129.2° |
| O02 | C08 | C09 | N02 | 27.7° | 64.3° |
| O02 | C08 | C02 | H04 | 75.4° | 34.2° |
| O02 | C08 | C02 | H05 | 45.5° | 155.6° |
| O02 | C08 | C09 | H10 | 77.8° | 178.5° |
| C08 | C09 | N02 | H10 | 105.6° | 117.2° |
| C08 | C09 | N02 | C10 | 123.5° | 141.4° |
| C08 | C09 | N02 | C11 | 56.2° | 38.6° |
| C08 | C09 | C01 | H02 | 156.9° | 159.2° |
| C08 | C09 | C01 | H01 | 78.9° | 77.6° |
| C09 | C08 | C02 | H04 | 145.4° | 147.4° |
| C09 | C08 | C02 | H05 | 93.6° | 91.1° |
| C09 | N02 | C10 | C11 | 179.7° | 180.0° |
| C09 | N02 | C11 | C12 | 2.9° | 15.6° |
| N02 | C09 | C01 | H02 | 9.4° | 71.2° |
| N02 | C09 | C01 | H01 | 133.5° | 51.9° |
| N02 | C09 | C08 | H09 | 145.0° | 64.9° |
| C09 | N02 | C10 | H12 | 180.0° | 90.0° |
| C09 | N02 | C10 | H11 | 60.0° | 150.0° |
| C09 | N02 | C10 | H13 | 60.0° | 30.0° |
| C10 | N02 | C11 | C12 | 176.7° | 164.3° |
| C10 | N02 | C09 | H10 | 130.9° | 24.2° |
| N02 | C10 | H12 | H11 | 120.0° | 120.0° |
| N02 | C10 | H12 | H13 | 120.0° | 120.0° |
| N02 | C10 | H11 | H13 | 120.0° | 120.0° |
| C11 | N02 | C09 | H10 | 49.4° | 155.8° |
| C11 | N02 | C10 | H12 | 0.3° | 90.0° |
| C11 | N02 | C10 | H11 | 119.7° | 30.1° |
| C11 | N02 | C10 | H13 | 120.3° | 150.0° |
| C11 | C12 | C03 | H06 | 2.5° | 1.0° |
| H02 | C01 | C09 | H10 | 99.2° | 48.1° |
| H02 | C01 | N01 | H03 | 102.3° | 19.0° |
| H01 | C01 | C09 | H10 | 24.9° | 171.3° |
| H01 | C01 | N01 | H03 | 21.9° | 142.2° |
| H04 | C02 | C08 | H09 | 38.8° | 91.0° |
| H04 | C02 | N01 | H03 | 2.9° | 114.8° |
| H05 | C02 | C08 | H09 | 159.8° | 30.4° |
| H05 | C02 | N01 | H03 | 123.9° | 6.6° |
| H06 | C03 | C04 | H07 | 0.9° | 0.3° |
| H09 | C08 | C09 | H10 | 39.5° | 52.3° |
| H12 | C10 | H11 | H13 | 120.0° | 120.0° |
