A1JE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| C02 | N01 | sing | 1.35Å | 1.38Å | |
| N01 | C03 | sing | 1.47Å | 1.47Å | |
| N01 | C06 | sing | 1.47Å | 1.48Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | C05 | sing | 1.47Å | 1.49Å | |
| N02 | C07 | sing | 1.47Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C07 | C08 | sing | 1.54Å | 1.55Å | |
| C07 | C12 | sing | 1.53Å | 1.56Å | |
| C08 | O02 | sing | 1.44Å | 1.44Å | |
| C08 | O03 | sing | 1.44Å | 1.42Å | |
| O02 | C09 | sing | 1.44Å | 1.43Å | |
| C09 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | O03 | sing | 1.45Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | N03 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | O04 | sing | 1.43Å | 1.44Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | 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 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| N03 | H19 | sing | 1.01Å | 1.00Å | |
| N03 | H18 | sing | 1.01Å | 1.00Å | |
| O04 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O01 | 122.2° | 120.0° |
| C01 | C02 | N01 | 117.3° | 119.9° |
| C02 | C01 | H03 | 109.5° | 109.5° |
| C02 | C01 | H02 | 109.5° | 109.5° |
| C02 | C01 | H01 | 109.4° | 109.5° |
| O01 | C02 | N01 | 120.5° | 120.0° |
| C02 | N01 | C03 | 122.2° | 120.8° |
| C02 | N01 | C06 | 119.7° | 120.9° |
| C03 | N01 | C06 | 118.0° | 118.2° |
| N01 | C03 | C04 | 114.2° | 108.5° |
| N01 | C03 | H04 | 108.3° | 109.6° |
| N01 | C03 | H05 | 108.3° | 109.8° |
| N01 | C06 | C05 | 111.2° | 108.6° |
| N01 | C06 | H11 | 109.1° | 109.6° |
| N01 | C06 | H10 | 109.0° | 109.8° |
| C03 | C04 | N02 | 109.8° | 109.3° |
| C04 | C03 | H04 | 108.3° | 109.6° |
| C04 | C03 | H05 | 108.3° | 109.6° |
| C03 | C04 | H06 | 109.4° | 109.5° |
| C03 | C04 | H07 | 109.4° | 109.5° |
| C04 | N02 | C05 | 112.4° | 111.3° |
| C04 | N02 | C07 | 114.0° | 111.0° |
| N02 | C04 | H06 | 109.4° | 109.5° |
| N02 | C04 | H07 | 109.4° | 109.5° |
| C05 | N02 | C07 | 114.3° | 111.0° |
| N02 | C05 | C06 | 110.3° | 109.4° |
| N02 | C05 | H08 | 109.3° | 109.5° |
| N02 | C05 | H09 | 109.2° | 109.5° |
| N02 | C07 | C08 | 114.2° | 109.6° |
| N02 | C07 | C12 | 113.3° | 109.6° |
| N02 | C07 | H12 | 107.3° | 109.7° |
| C06 | C05 | H08 | 109.2° | 109.5° |
| C06 | C05 | H09 | 109.3° | 109.5° |
| C05 | C06 | H11 | 109.1° | 109.7° |
| C05 | C06 | H10 | 109.0° | 109.6° |
| C08 | C07 | C12 | 108.6° | 108.8° |
| C07 | C08 | O02 | 108.5° | 108.2° |
| C07 | C08 | O03 | 107.8° | 107.6° |
| C08 | C07 | H12 | 106.6° | 109.6° |
| C07 | C08 | H13 | 110.2° | 111.4° |
| C07 | C12 | C11 | 109.3° | 109.3° |
| C07 | C12 | O04 | 113.7° | 109.5° |
| C12 | C07 | H12 | 106.5° | 109.5° |
| C07 | C12 | H20 | 107.7° | 109.5° |
| O02 | C08 | O03 | 106.1° | 105.9° |
| C08 | O02 | C09 | 106.4° | 106.9° |
| O02 | C08 | H13 | 111.9° | 111.4° |
| C08 | O03 | C10 | 101.8° | 102.7° |
| O03 | C08 | H13 | 112.1° | 112.1° |
| O02 | C09 | C10 | 105.2° | 104.9° |
| O02 | C09 | H14 | 110.5° | 110.3° |
| O02 | C09 | H15 | 110.5° | 110.4° |
| C09 | C10 | O03 | 102.4° | 102.6° |
| C09 | C10 | C11 | 111.4° | 107.7° |
| C09 | C10 | H16 | 111.3° | 113.4° |
| C10 | C09 | H14 | 110.5° | 110.4° |
| C10 | C09 | H15 | 110.5° | 110.4° |
| O03 | C10 | C11 | 108.4° | 107.2° |
| O03 | C10 | H16 | 112.2° | 112.8° |
| C10 | C11 | N03 | 113.0° | 109.6° |
| C10 | C11 | C12 | 107.5° | 108.5° |
| C11 | C10 | H16 | 110.9° | 112.6° |
| C10 | C11 | H17 | 108.4° | 109.6° |
| N03 | C11 | C12 | 110.4° | 109.6° |
| N03 | C11 | H17 | 109.1° | 109.6° |
| C11 | N03 | H19 | 109.5° | 111.0° |
| C11 | N03 | H18 | 109.4° | 111.0° |
| C11 | C12 | O04 | 108.9° | 109.5° |
| C12 | C11 | H17 | 108.4° | 109.8° |
| C11 | C12 | H20 | 107.8° | 109.5° |
| O04 | C12 | H20 | 109.2° | 109.6° |
| C12 | O04 | H21 | 109.5° | 114.0° |
| H03 | C01 | H02 | 109.5° | 109.5° |
| H03 | C01 | H01 | 109.5° | 109.4° |
| H02 | C01 | H01 | 109.5° | 109.5° |
| H04 | C03 | H05 | 109.5° | 109.7° |
| H06 | C04 | H07 | 109.5° | 109.5° |
| H08 | C05 | H09 | 109.5° | 109.5° |
| H11 | C06 | H10 | 109.5° | 109.6° |
| H14 | C09 | H15 | 109.5° | 110.3° |
| H19 | N03 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O01 | N01 | 178.4° | 179.9° |
| C01 | C02 | N01 | C03 | 3.5° | 180.0° |
| C01 | C02 | N01 | C06 | 179.6° | 0.1° |
| C02 | C01 | H03 | H02 | 120.0° | 120.1° |
| C02 | C01 | H03 | H01 | 120.0° | 120.0° |
| C02 | C01 | H02 | H01 | 120.0° | 120.1° |
| O01 | C02 | N01 | C03 | 178.0° | 0.1° |
| O01 | C02 | N01 | C06 | 1.1° | 180.0° |
| O01 | C02 | C01 | H03 | 0.0° | 0.0° |
| O01 | C02 | C01 | H02 | 120.0° | 120.0° |
| O01 | C02 | C01 | H01 | 120.0° | 119.9° |
| C02 | N01 | C03 | C06 | 176.9° | 179.9° |
| C02 | N01 | C03 | C04 | 141.8° | 128.8° |
| C02 | N01 | C06 | C05 | 140.2° | 128.8° |
| N01 | C02 | C01 | H03 | 178.5° | 179.9° |
| N01 | C02 | C01 | H02 | 61.5° | 60.1° |
| N01 | C02 | C01 | H01 | 58.5° | 60.0° |
| C02 | N01 | C03 | H04 | 21.1° | 111.6° |
| C02 | N01 | C03 | H05 | 97.5° | 9.0° |
| C02 | N01 | C06 | H11 | 99.5° | 9.0° |
| C02 | N01 | C06 | H10 | 20.0° | 111.4° |
| N01 | C03 | C04 | H04 | 120.7° | 119.6° |
| N01 | C03 | C04 | H05 | 120.7° | 119.9° |
| N01 | C03 | C04 | N02 | 46.7° | 53.8° |
| C03 | N01 | C06 | C05 | 42.8° | 51.1° |
| N01 | C03 | H04 | H05 | 117.8° | 120.6° |
| N01 | C03 | C04 | H06 | 73.4° | 66.2° |
| N01 | C03 | C04 | H07 | 166.8° | 173.8° |
| C03 | N01 | C06 | H11 | 77.4° | 170.9° |
| C03 | N01 | C06 | H10 | 163.1° | 68.7° |
| C06 | N01 | C03 | C04 | 41.3° | 51.1° |
| N01 | C06 | C05 | N02 | 51.1° | 53.8° |
| N01 | C06 | C05 | H11 | 120.3° | 119.7° |
| N01 | C06 | C05 | H10 | 120.2° | 119.9° |
| C06 | N01 | C03 | H04 | 162.0° | 68.5° |
| C06 | N01 | C03 | H05 | 79.4° | 170.9° |
| N01 | C06 | C05 | H08 | 69.1° | 173.8° |
| N01 | C06 | C05 | H09 | 171.2° | 66.2° |
| N01 | C06 | H11 | H10 | 119.2° | 120.5° |
| C03 | C04 | N02 | H06 | 120.1° | 120.0° |
| C03 | C04 | N02 | H07 | 120.0° | 119.9° |
| C03 | C04 | N02 | C05 | 58.0° | 63.1° |
| C03 | C04 | N02 | C07 | 169.9° | 172.7° |
| C04 | C03 | H04 | H05 | 117.8° | 120.4° |
| C03 | C04 | H06 | H07 | 119.8° | 120.0° |
| C04 | N02 | C05 | C07 | 132.0° | 124.2° |
| C04 | N02 | C05 | C06 | 61.2° | 63.1° |
| C04 | N02 | C07 | C08 | 159.5° | 51.0° |
| C04 | N02 | C07 | C12 | 75.5° | 170.3° |
| N02 | C04 | C03 | H04 | 167.4° | 65.8° |
| N02 | C04 | C03 | H05 | 74.0° | 173.7° |
| N02 | C04 | H06 | H07 | 119.8° | 120.1° |
| C04 | N02 | C05 | H08 | 58.9° | 176.9° |
| C04 | N02 | C05 | H09 | 178.6° | 56.9° |
| C04 | N02 | C07 | H12 | 41.6° | 69.4° |
| N02 | C05 | C06 | H08 | 120.1° | 120.0° |
| N02 | C05 | C06 | H09 | 120.1° | 119.9° |
| C05 | N02 | C07 | C08 | 69.3° | 175.3° |
| C05 | N02 | C07 | C12 | 55.7° | 65.3° |
| C05 | N02 | C04 | H06 | 62.1° | 56.9° |
| C05 | N02 | C04 | H07 | 178.0° | 177.0° |
| N02 | C05 | H08 | H09 | 119.6° | 120.0° |
| N02 | C05 | C06 | H11 | 69.2° | 173.5° |
| N02 | C05 | C06 | H10 | 171.3° | 66.1° |
| C05 | N02 | C07 | H12 | 172.8° | 55.0° |
| C07 | N02 | C05 | C06 | 166.8° | 172.7° |
| N02 | C07 | C08 | C12 | 127.4° | 119.9° |
| N02 | C07 | C08 | H12 | 118.2° | 120.4° |
| N02 | C07 | C12 | H12 | 117.6° | 120.4° |
| N02 | C07 | C08 | O02 | 127.7° | 169.9° |
| N02 | C07 | C08 | O03 | 117.8° | 55.9° |
| N02 | C07 | C12 | C11 | 179.8° | 68.3° |
| N02 | C07 | C12 | O04 | 58.3° | 171.8° |
| C07 | N02 | C04 | H06 | 70.0° | 67.3° |
| C07 | N02 | C04 | H07 | 49.8° | 52.8° |
| C07 | N02 | C05 | H08 | 73.1° | 52.7° |
| C07 | N02 | C05 | H09 | 46.6° | 67.3° |
| N02 | C07 | C08 | H13 | 4.9° | 67.3° |
| N02 | C07 | C12 | H20 | 62.9° | 51.6° |
| C06 | C05 | H08 | H09 | 119.6° | 120.1° |
| C05 | C06 | H11 | H10 | 119.2° | 120.4° |
| C08 | C07 | C12 | H12 | 114.5° | 119.8° |
| C07 | C08 | O02 | O03 | 115.6° | 115.1° |
| C07 | C08 | O02 | H13 | 121.8° | 122.8° |
| C07 | C08 | O03 | H13 | 121.5° | 122.8° |
| C07 | C08 | O02 | C09 | 89.6° | 89.0° |
| C07 | C08 | O03 | C10 | 74.5° | 74.7° |
| C08 | C07 | C12 | C11 | 51.9° | 51.6° |
| C08 | C07 | C12 | O04 | 173.8° | 68.4° |
| C08 | C07 | C12 | H20 | 65.0° | 171.5° |
| C12 | C07 | C08 | O02 | 104.9° | 50.0° |
| C12 | C07 | C08 | O03 | 9.6° | 64.0° |
| C07 | C12 | C11 | C10 | 48.8° | 52.0° |
| C07 | C12 | C11 | N03 | 172.5° | 67.6° |
| C07 | C12 | C11 | O04 | 124.8° | 120.0° |
| C07 | C12 | C11 | H20 | 116.8° | 119.9° |
| C07 | C12 | O04 | H20 | 120.3° | 120.1° |
| C07 | C12 | C11 | H17 | 68.1° | 171.9° |
| C12 | C07 | C08 | H13 | 132.3° | 172.8° |
| C07 | C12 | O04 | H21 | 180.0° | 179.8° |
| O02 | C08 | O03 | H13 | 122.4° | 121.7° |
| C08 | O02 | C09 | C10 | 0.2° | 1.7° |
| O02 | C08 | O03 | C10 | 41.6° | 40.9° |
| O02 | C08 | C07 | H12 | 9.4° | 69.7° |
| C08 | O02 | C09 | H14 | 119.1° | 120.6° |
| C08 | O02 | C09 | H15 | 119.5° | 117.2° |
| O03 | C08 | O02 | C09 | 26.0° | 26.1° |
| C08 | O03 | C10 | C09 | 39.9° | 38.2° |
| C08 | O03 | C10 | C11 | 78.0° | 75.1° |
| C08 | O03 | C10 | H16 | 159.3° | 160.5° |
| O03 | C08 | C07 | H12 | 123.9° | 176.3° |
| O02 | C09 | C10 | H14 | 119.3° | 118.8° |
| O02 | C09 | C10 | H15 | 119.3° | 119.0° |
| O02 | C09 | C10 | O03 | 24.7° | 22.8° |
| O02 | C09 | C10 | C11 | 91.0° | 90.1° |
| O02 | C09 | C10 | H16 | 144.7° | 144.7° |
| C09 | O02 | C08 | H13 | 148.6° | 148.3° |
| O02 | C09 | H14 | H15 | 122.0° | 122.3° |
| C09 | C10 | O03 | C11 | 117.9° | 113.3° |
| C09 | C10 | O03 | H16 | 119.4° | 122.3° |
| C09 | C10 | C11 | H16 | 124.5° | 125.7° |
| C09 | C10 | C11 | N03 | 139.2° | 164.8° |
| C09 | C10 | C11 | C12 | 98.7° | 45.1° |
| C09 | C10 | C11 | H17 | 18.2° | 74.9° |
| C10 | C09 | H14 | H15 | 122.0° | 122.3° |
| O03 | C10 | C11 | H16 | 123.5° | 124.5° |
| O03 | C10 | C11 | N03 | 108.8° | 55.0° |
| O03 | C10 | C11 | C12 | 13.3° | 64.7° |
| O03 | C10 | C11 | H17 | 130.2° | 175.3° |
| C10 | O03 | C08 | H13 | 164.0° | 162.5° |
| O03 | C10 | C09 | H14 | 144.0° | 96.0° |
| O03 | C10 | C09 | H15 | 94.6° | 141.7° |
| C10 | C11 | N03 | C12 | 120.4° | 119.0° |
| C10 | C11 | N03 | H17 | 120.6° | 120.4° |
| C10 | C11 | C12 | H17 | 116.9° | 119.8° |
| C10 | C11 | C12 | O04 | 173.6° | 68.0° |
| C11 | C10 | C09 | H14 | 28.2° | 151.1° |
| C11 | C10 | C09 | H15 | 149.7° | 28.8° |
| C10 | C11 | C12 | H20 | 68.0° | 171.9° |
| C10 | C11 | N03 | H19 | 180.0° | 60.0° |
| C10 | C11 | N03 | H18 | 60.0° | 64.0° |
| N03 | C11 | C12 | H17 | 119.4° | 120.5° |
| N03 | C11 | C12 | O04 | 62.7° | 172.4° |
| N03 | C11 | C10 | H16 | 14.7° | 69.6° |
| N03 | C11 | C12 | H20 | 55.7° | 52.3° |
| C11 | N03 | H19 | H18 | 120.0° | 124.0° |
| C11 | C12 | O04 | H20 | 117.5° | 120.1° |
| C12 | C11 | C10 | H16 | 136.8° | 170.7° |
| C11 | C12 | C07 | H12 | 62.6° | 171.3° |
| C12 | C11 | N03 | H19 | 59.6° | 179.0° |
| C12 | C11 | N03 | H18 | 179.6° | 55.0° |
| C11 | C12 | O04 | H21 | 57.9° | 60.0° |
| O04 | C12 | C11 | H17 | 56.6° | 51.9° |
| O04 | C12 | C07 | H12 | 59.3° | 51.4° |
| H16 | C10 | C11 | H17 | 106.3° | 50.8° |
| H16 | C10 | C09 | H14 | 96.0° | 25.9° |
| H16 | C10 | C09 | H15 | 25.4° | 96.4° |
| H17 | C11 | C12 | H20 | 175.0° | 68.3° |
| H17 | C11 | N03 | H19 | 59.4° | 60.3° |
| H17 | C11 | N03 | H18 | 60.7° | 175.7° |
| H03 | C01 | H02 | H01 | 120.0° | 119.9° |
| H04 | C03 | C04 | H06 | 47.3° | 174.2° |
| H04 | C03 | C04 | H07 | 72.6° | 54.1° |
| H05 | C03 | C04 | H06 | 165.9° | 53.7° |
| H05 | C03 | C04 | H07 | 46.0° | 66.3° |
| H08 | C05 | C06 | H11 | 170.7° | 66.5° |
| H08 | C05 | C06 | H10 | 51.2° | 53.9° |
| H09 | C05 | C06 | H11 | 50.9° | 53.6° |
| H09 | C05 | C06 | H10 | 68.6° | 173.9° |
| H12 | C07 | C08 | H13 | 113.4° | 53.1° |
| H12 | C07 | C12 | H20 | 179.5° | 68.8° |
| H20 | C12 | O04 | H21 | 59.6° | 60.1° |
