A1JEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N01 | sing | 1.46Å | 1.44Å | |
| N01 | C02 | sing | 1.35Å | 1.40Å | |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C02 | C03 | sing | 1.51Å | 1.59Å | |
| C03 | N02 | sing | 1.47Å | 1.50Å | |
| C03 | C09 | sing | 1.51Å | 1.58Å | |
| N02 | C04 | sing | 1.48Å | 1.49Å | |
| N02 | C07 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | sing | 1.55Å | 1.52Å | |
| C05 | C06 | sing | 1.55Å | 1.53Å | |
| C06 | C07 | sing | 1.54Å | 1.53Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | O02 | sing | 1.34Å | 1.36Å | |
| C08 | O03 | doub | 1.21Å | 1.20Å | |
| C09 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | CL01 | sing | 1.74Å | 1.72Å | |
| C12 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.33Å | Aromatic |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C04 | H06 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C05 | H08 | sing | 1.09Å | 1.10Å | |
| C05 | H09 | 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 | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| N01 | H04 | sing | 0.97Å | 1.00Å | |
| O02 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C02 | 124.3° | 120.0° |
| N01 | C01 | H02 | 109.5° | 109.5° |
| N01 | C01 | H03 | 109.5° | 109.5° |
| N01 | C01 | H01 | 109.4° | 109.5° |
| C01 | N01 | H04 | 117.9° | 120.0° |
| N01 | C02 | O01 | 121.2° | 120.0° |
| N01 | C02 | C03 | 116.1° | 120.0° |
| C02 | N01 | H04 | 117.9° | 120.0° |
| O01 | C02 | C03 | 122.7° | 120.0° |
| C02 | C03 | N02 | 105.1° | 109.4° |
| C02 | C03 | C09 | 108.0° | 109.5° |
| C02 | C03 | H05 | 103.5° | 109.5° |
| N02 | C03 | C09 | 129.6° | 109.4° |
| C03 | N02 | C04 | 104.2° | 111.0° |
| C03 | N02 | C07 | 118.0° | 111.0° |
| N02 | C03 | H05 | 104.3° | 109.5° |
| C03 | C09 | C10 | 130.4° | 120.0° |
| C03 | C09 | C14 | 113.6° | 120.0° |
| C09 | C03 | H05 | 103.6° | 109.5° |
| C04 | N02 | C07 | 105.5° | 108.5° |
| N02 | C04 | C05 | 109.0° | 104.8° |
| N02 | C04 | H06 | 109.6° | 110.4° |
| N02 | C04 | H07 | 109.6° | 110.4° |
| N02 | C07 | C06 | 105.0° | 107.2° |
| N02 | C07 | C08 | 116.4° | 109.9° |
| N02 | C07 | H12 | 108.3° | 110.0° |
| C04 | C05 | C06 | 103.3° | 101.6° |
| C05 | C04 | H06 | 109.6° | 110.4° |
| C05 | C04 | H07 | 109.6° | 110.3° |
| C04 | C05 | H08 | 111.0° | 111.0° |
| C04 | C05 | H09 | 111.0° | 110.9° |
| C05 | C06 | C07 | 103.1° | 103.0° |
| C06 | C05 | H08 | 111.0° | 111.0° |
| C06 | C05 | H09 | 111.0° | 111.0° |
| C05 | C06 | H10 | 111.0° | 110.7° |
| C05 | C06 | H11 | 111.1° | 110.7° |
| C06 | C07 | C08 | 111.0° | 109.9° |
| C07 | C06 | H10 | 111.0° | 110.7° |
| C07 | C06 | H11 | 111.0° | 110.7° |
| C06 | C07 | H12 | 107.7° | 109.9° |
| C07 | C08 | O02 | 112.9° | 120.0° |
| C07 | C08 | O03 | 124.9° | 120.0° |
| C08 | C07 | H12 | 108.0° | 109.9° |
| O02 | C08 | O03 | 122.2° | 120.0° |
| C08 | O02 | H2 | 109.5° | 117.0° |
| C10 | C09 | C14 | 115.9° | 120.1° |
| C09 | C10 | C11 | 119.4° | 120.0° |
| C09 | C10 | H14 | 120.3° | 120.0° |
| C09 | C14 | C13 | 125.1° | 120.0° |
| C09 | C14 | H17 | 117.5° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C11 | C10 | H14 | 120.3° | 120.0° |
| C10 | C11 | H15 | 119.0° | 120.0° |
| C11 | C12 | CL01 | 123.1° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | H15 | 119.0° | 120.0° |
| CL01 | C12 | C13 | 117.9° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C12 | C13 | H16 | 120.7° | 120.0° |
| C14 | C13 | H16 | 120.7° | 120.0° |
| C13 | C14 | H17 | 117.5° | 120.0° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H02 | C01 | H01 | 109.4° | 109.4° |
| H03 | C01 | H01 | 109.5° | 109.4° |
| H06 | C04 | H07 | 109.5° | 110.4° |
| H08 | C05 | H09 | 109.5° | 111.0° |
| H10 | C06 | H11 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N01 | C02 | H04 | 180.0° | 180.0° |
| C01 | N01 | C02 | O01 | 1.8° | 0.0° |
| C01 | N01 | C02 | C03 | 179.6° | 180.0° |
| N01 | C01 | H02 | H03 | 120.0° | 120.1° |
| N01 | C01 | H02 | H01 | 120.0° | 120.0° |
| N01 | C01 | H03 | H01 | 120.0° | 120.0° |
| N01 | C02 | O01 | C03 | 177.7° | 179.9° |
| N01 | C02 | C03 | N02 | 61.9° | 151.2° |
| N01 | C02 | C03 | C09 | 79.6° | 88.9° |
| C02 | N01 | C01 | H02 | 180.0° | 60.0° |
| C02 | N01 | C01 | H03 | 60.0° | 179.9° |
| C02 | N01 | C01 | H01 | 60.0° | 60.0° |
| N01 | C02 | C03 | H05 | 171.0° | 31.2° |
| O01 | C02 | C03 | N02 | 115.9° | 28.9° |
| O01 | C02 | C03 | C09 | 102.7° | 91.1° |
| O01 | C02 | C03 | H05 | 6.7° | 148.9° |
| O01 | C02 | N01 | H04 | 178.2° | 180.0° |
| C02 | C03 | N02 | C09 | 129.7° | 120.0° |
| C02 | C03 | N02 | H05 | 108.5° | 120.0° |
| C02 | C03 | C09 | H05 | 109.3° | 120.0° |
| C02 | C03 | N02 | C04 | 61.8° | 55.2° |
| C02 | C03 | N02 | C07 | 178.3° | 176.0° |
| C02 | C03 | C09 | C10 | 53.8° | 97.0° |
| C02 | C03 | C09 | C14 | 121.2° | 83.0° |
| C03 | C02 | N01 | H04 | 0.4° | 0.0° |
| N02 | C03 | C09 | H05 | 122.0° | 120.0° |
| C03 | N02 | C04 | C07 | 124.9° | 122.2° |
| C03 | N02 | C04 | C05 | 115.7° | 146.4° |
| C03 | N02 | C07 | C06 | 86.6° | 123.2° |
| C03 | N02 | C07 | C08 | 36.7° | 3.8° |
| N02 | C03 | C09 | C10 | 74.8° | 143.1° |
| N02 | C03 | C09 | C14 | 110.2° | 37.0° |
| C03 | N02 | C04 | H06 | 124.3° | 27.5° |
| C03 | N02 | C04 | H07 | 4.2° | 94.8° |
| C03 | N02 | C07 | H12 | 158.6° | 117.3° |
| C09 | C03 | N02 | C04 | 168.5° | 175.2° |
| C09 | C03 | N02 | C07 | 52.0° | 64.1° |
| C03 | C09 | C10 | C14 | 174.9° | 180.0° |
| C03 | C09 | C10 | C11 | 175.2° | 179.8° |
| C03 | C09 | C14 | C13 | 176.3° | 180.0° |
| C03 | C09 | C14 | H17 | 3.7° | 0.0° |
| C03 | C09 | C10 | H14 | 4.8° | 0.1° |
| N02 | C04 | C05 | H06 | 119.9° | 118.9° |
| N02 | C04 | C05 | H07 | 119.9° | 118.9° |
| N02 | C04 | C05 | C06 | 14.4° | 37.1° |
| C04 | N02 | C07 | C06 | 29.3° | 1.0° |
| C04 | N02 | C07 | C08 | 152.5° | 118.4° |
| C04 | N02 | C03 | H05 | 46.7° | 64.8° |
| N02 | C04 | H06 | H07 | 120.2° | 122.3° |
| N02 | C04 | C05 | H08 | 104.6° | 80.9° |
| N02 | C04 | C05 | H09 | 133.4° | 155.2° |
| C04 | N02 | C07 | H12 | 85.6° | 120.5° |
| C07 | N02 | C04 | C05 | 9.2° | 24.2° |
| N02 | C07 | C06 | C05 | 38.3° | 22.3° |
| N02 | C07 | C06 | C08 | 126.6° | 119.4° |
| N02 | C07 | C06 | H12 | 115.3° | 119.6° |
| N02 | C07 | C08 | H12 | 122.1° | 121.2° |
| N02 | C07 | C08 | O02 | 53.1° | 120.2° |
| N02 | C07 | C08 | O03 | 127.7° | 59.8° |
| C07 | N02 | C03 | H05 | 69.8° | 56.0° |
| C07 | N02 | C04 | H06 | 110.7° | 94.7° |
| C07 | N02 | C04 | H07 | 129.1° | 143.0° |
| N02 | C07 | C06 | H10 | 157.3° | 140.6° |
| N02 | C07 | C06 | H11 | 80.7° | 96.1° |
| C04 | C05 | C06 | H08 | 119.0° | 118.1° |
| C04 | C05 | C06 | H09 | 119.0° | 118.0° |
| C04 | C05 | C06 | C07 | 31.5° | 35.7° |
| C05 | C04 | H06 | H07 | 120.2° | 122.2° |
| C04 | C05 | H08 | H09 | 122.9° | 123.9° |
| C04 | C05 | C06 | H10 | 150.5° | 154.0° |
| C04 | C05 | C06 | H11 | 87.5° | 82.7° |
| C05 | C06 | C07 | H10 | 119.0° | 118.3° |
| C05 | C06 | C07 | H11 | 119.0° | 118.4° |
| C05 | C06 | C07 | C08 | 164.9° | 141.7° |
| C06 | C05 | C04 | H06 | 134.3° | 81.7° |
| C06 | C05 | C04 | H07 | 105.5° | 156.0° |
| C06 | C05 | H08 | H09 | 122.9° | 123.9° |
| C05 | C06 | H10 | H11 | 123.0° | 123.3° |
| C05 | C06 | C07 | H12 | 77.0° | 97.3° |
| C06 | C07 | C08 | H12 | 117.9° | 121.0° |
| C06 | C07 | C08 | O02 | 173.2° | 122.0° |
| C06 | C07 | C08 | O03 | 7.6° | 58.0° |
| C07 | C06 | C05 | H08 | 87.5° | 82.4° |
| C07 | C06 | C05 | H09 | 150.5° | 153.7° |
| C07 | C06 | H10 | H11 | 122.9° | 123.2° |
| C07 | C08 | O02 | O03 | 179.2° | 180.0° |
| C08 | C07 | C06 | H10 | 76.1° | 100.0° |
| C08 | C07 | C06 | H11 | 45.9° | 23.3° |
| C07 | C08 | O02 | H2 | 179.2° | 180.0° |
| O02 | C08 | C07 | H12 | 68.9° | 1.0° |
| O03 | C08 | C07 | H12 | 110.3° | 179.0° |
| O03 | C08 | O02 | H2 | 0.0° | 0.0° |
| C09 | C10 | C11 | H14 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.4° |
| C10 | C09 | C14 | C13 | 0.5° | 0.0° |
| C10 | C09 | C14 | H17 | 179.4° | 180.0° |
| C10 | C09 | C03 | H05 | 163.1° | 23.1° |
| C09 | C10 | C11 | H15 | 179.6° | 180.0° |
| C14 | C09 | C10 | C11 | 0.3° | 0.2° |
| C09 | C14 | C13 | C12 | 0.8° | 0.0° |
| C09 | C14 | C13 | H17 | 180.0° | 180.0° |
| C09 | C14 | C13 | H16 | 179.2° | 180.0° |
| C14 | C09 | C03 | H05 | 11.8° | 157.0° |
| C14 | C09 | C10 | H14 | 179.7° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.6° |
| C10 | C11 | C12 | CL01 | 179.3° | 179.8° |
| C10 | C11 | C12 | C13 | 0.6° | 0.4° |
| C11 | C12 | CL01 | C13 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.8° | 0.2° |
| C11 | C12 | C13 | H16 | 179.2° | 179.8° |
| C12 | C11 | C10 | H14 | 179.6° | 179.7° |
| CL01 | C12 | C13 | C14 | 179.2° | 180.0° |
| CL01 | C12 | C13 | H16 | 0.8° | 0.0° |
| CL01 | C12 | C11 | H15 | 0.6° | 0.2° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | H17 | 179.2° | 180.0° |
| C13 | C12 | C11 | H15 | 179.4° | 180.0° |
| H16 | C13 | C14 | H17 | 0.8° | 0.0° |
| H02 | C01 | H03 | H01 | 120.0° | 119.9° |
| H02 | C01 | N01 | H04 | 0.0° | 120.0° |
| H03 | C01 | N01 | H04 | 120.0° | 0.1° |
| H01 | C01 | N01 | H04 | 120.0° | 120.0° |
| H06 | C04 | C05 | H08 | 15.3° | 160.2° |
| H06 | C04 | C05 | H09 | 106.7° | 36.3° |
| H07 | C04 | C05 | H08 | 135.5° | 37.9° |
| H07 | C04 | C05 | H09 | 13.4° | 85.9° |
| H08 | C05 | C06 | H10 | 31.5° | 35.9° |
| H08 | C05 | C06 | H11 | 153.5° | 159.2° |
| H09 | C05 | C06 | H10 | 90.5° | 88.0° |
| H09 | C05 | C06 | H11 | 31.5° | 35.3° |
| H10 | C06 | C07 | H12 | 42.0° | 21.1° |
| H11 | C06 | C07 | H12 | 164.0° | 144.3° |
| H14 | C10 | C11 | H15 | 0.4° | 0.1° |
