A1JEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.44Å | 1.44Å | |
| C01 | C02 | sing | 1.55Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.47Å | |
| C02 | C03 | sing | 1.55Å | 1.54Å | |
| C03 | O03 | sing | 1.43Å | 1.44Å | |
| C03 | C04 | sing | 1.54Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| C04 | O02 | sing | 1.44Å | 1.45Å | |
| C05 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | C06 | sing | 1.47Å | 1.48Å | |
| N02 | C09 | sing | 1.47Å | 1.48Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | O01 | sing | 1.43Å | 1.44Å | |
| O01 | C08 | sing | 1.43Å | 1.44Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | 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 | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| N01 | H05 | sing | 1.01Å | 1.00Å | |
| N01 | H04 | sing | 1.01Å | 1.00Å | |
| O03 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | C02 | 106.5° | 103.5° |
| C01 | O02 | C04 | 108.0° | 107.0° |
| O02 | C01 | H02 | 110.2° | 110.7° |
| O02 | C01 | H01 | 110.2° | 110.6° |
| C01 | C02 | N01 | 111.9° | 110.9° |
| C01 | C02 | C03 | 103.7° | 102.1° |
| C02 | C01 | H02 | 110.2° | 110.6° |
| C02 | C01 | H01 | 110.2° | 110.6° |
| C01 | C02 | H03 | 109.2° | 110.9° |
| N01 | C02 | C03 | 112.6° | 110.9° |
| N01 | C02 | H03 | 110.1° | 110.7° |
| C02 | N01 | H05 | 109.5° | 111.1° |
| C02 | N01 | H04 | 109.5° | 111.0° |
| C02 | C03 | O03 | 107.4° | 110.4° |
| C02 | C03 | C04 | 106.6° | 104.2° |
| C03 | C02 | H03 | 109.2° | 111.0° |
| C02 | C03 | H06 | 110.7° | 110.5° |
| O03 | C03 | C04 | 109.0° | 110.5° |
| O03 | C03 | H06 | 112.2° | 110.4° |
| C03 | O03 | H18 | 109.5° | 114.0° |
| C03 | C04 | C05 | 114.8° | 109.9° |
| C03 | C04 | O02 | 104.5° | 107.3° |
| C04 | C03 | H06 | 110.7° | 110.6° |
| C03 | C04 | H07 | 109.5° | 109.9° |
| C05 | C04 | O02 | 108.1° | 109.9° |
| C04 | C05 | N02 | 115.9° | 109.5° |
| C05 | C04 | H07 | 109.3° | 109.9° |
| C04 | C05 | H08 | 107.9° | 109.5° |
| C04 | C05 | H09 | 107.8° | 109.5° |
| O02 | C04 | H07 | 110.6° | 110.0° |
| C05 | N02 | C06 | 111.5° | 111.0° |
| C05 | N02 | C09 | 115.3° | 111.0° |
| N02 | C05 | H08 | 107.8° | 109.4° |
| N02 | C05 | H09 | 107.8° | 109.5° |
| C06 | N02 | C09 | 111.4° | 110.7° |
| N02 | C06 | C07 | 114.6° | 109.3° |
| N02 | C06 | H10 | 108.2° | 109.5° |
| N02 | C06 | H11 | 108.2° | 109.5° |
| N02 | C09 | C08 | 110.2° | 109.3° |
| N02 | C09 | H17 | 109.3° | 109.5° |
| N02 | C09 | H16 | 109.3° | 109.5° |
| C06 | C07 | O01 | 115.8° | 109.3° |
| C07 | C06 | H10 | 108.2° | 109.5° |
| C07 | C06 | H11 | 108.2° | 109.5° |
| C06 | C07 | H12 | 107.8° | 109.5° |
| C06 | C07 | H13 | 107.9° | 109.5° |
| C07 | O01 | C08 | 116.8° | 113.7° |
| O01 | C07 | H12 | 107.8° | 109.5° |
| O01 | C07 | H13 | 107.9° | 109.5° |
| O01 | C08 | C09 | 116.0° | 109.3° |
| O01 | C08 | H14 | 107.8° | 109.5° |
| O01 | C08 | H15 | 107.8° | 109.5° |
| C09 | C08 | H14 | 107.8° | 109.5° |
| C09 | C08 | H15 | 107.8° | 109.6° |
| C08 | C09 | H17 | 109.3° | 109.5° |
| C08 | C09 | H16 | 109.3° | 109.5° |
| H02 | C01 | H01 | 109.5° | 110.7° |
| H08 | C05 | H09 | 109.4° | 109.4° |
| H10 | C06 | H11 | 109.4° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H17 | C09 | H16 | 109.5° | 109.5° |
| H05 | N01 | H04 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | C02 | H02 | 119.5° | 118.5° |
| O02 | C01 | C02 | H01 | 119.5° | 118.4° |
| O02 | C01 | C02 | N01 | 101.6° | 81.2° |
| O02 | C01 | C02 | C03 | 20.1° | 37.0° |
| C01 | O02 | C04 | C03 | 31.7° | 26.6° |
| C01 | O02 | C04 | C05 | 154.4° | 146.0° |
| O02 | C01 | H02 | H01 | 121.4° | 123.0° |
| O02 | C01 | C02 | H03 | 136.3° | 155.3° |
| C01 | O02 | C04 | H07 | 86.1° | 92.9° |
| C01 | C02 | N01 | C03 | 116.4° | 112.7° |
| C01 | C02 | N01 | H03 | 121.6° | 123.6° |
| C01 | C02 | C03 | H03 | 116.3° | 118.3° |
| C01 | C02 | C03 | O03 | 115.7° | 97.8° |
| C01 | C02 | C03 | C04 | 1.1° | 20.8° |
| C02 | C01 | O02 | C04 | 33.0° | 40.1° |
| C02 | C01 | H02 | H01 | 121.4° | 123.0° |
| C01 | C02 | C03 | H06 | 121.5° | 139.7° |
| C01 | C02 | N01 | H05 | 180.0° | 61.4° |
| C01 | C02 | N01 | H04 | 60.0° | 174.6° |
| N01 | C02 | C03 | H03 | 122.5° | 123.5° |
| N01 | C02 | C03 | O03 | 123.1° | 144.0° |
| N01 | C02 | C03 | C04 | 120.1° | 97.3° |
| N01 | C02 | C01 | H02 | 18.0° | 160.3° |
| N01 | C02 | C01 | H01 | 138.9° | 37.3° |
| N01 | C02 | C03 | H06 | 0.4° | 21.5° |
| C02 | N01 | H05 | H04 | 120.0° | 124.0° |
| C02 | C03 | O03 | C04 | 115.2° | 114.7° |
| C02 | C03 | O03 | H06 | 121.8° | 122.6° |
| C02 | C03 | C04 | H06 | 120.4° | 118.8° |
| C02 | C03 | C04 | C05 | 136.1° | 121.5° |
| C02 | C03 | C04 | O02 | 17.9° | 2.1° |
| C03 | C02 | C01 | H02 | 139.6° | 81.5° |
| C03 | C02 | C01 | H01 | 99.5° | 155.5° |
| C02 | C03 | C04 | H07 | 100.5° | 117.4° |
| C03 | C02 | N01 | H05 | 63.6° | 174.2° |
| C03 | C02 | N01 | H04 | 56.4° | 61.9° |
| C02 | C03 | O03 | H18 | 180.0° | 61.5° |
| O03 | C03 | C04 | H06 | 123.9° | 122.6° |
| O03 | C03 | C04 | C05 | 108.2° | 119.9° |
| O03 | C03 | C04 | O02 | 133.6° | 120.7° |
| O03 | C03 | C02 | H03 | 0.6° | 20.5° |
| O03 | C03 | C04 | H07 | 15.1° | 1.2° |
| C03 | C04 | C05 | O02 | 116.2° | 117.8° |
| C03 | C04 | C05 | H07 | 123.4° | 121.1° |
| C03 | C04 | O02 | H07 | 117.7° | 119.5° |
| C03 | C04 | C05 | N02 | 69.3° | 177.4° |
| C04 | C03 | C02 | H03 | 117.3° | 139.1° |
| C03 | C04 | C05 | H08 | 169.7° | 62.6° |
| C03 | C04 | C05 | H09 | 51.6° | 57.3° |
| C04 | C03 | O03 | H18 | 64.8° | 176.3° |
| C05 | C04 | O02 | H07 | 119.6° | 121.1° |
| C04 | C05 | N02 | H08 | 121.0° | 120.0° |
| C04 | C05 | N02 | H09 | 120.9° | 120.0° |
| C04 | C05 | N02 | C06 | 172.0° | 75.8° |
| C04 | C05 | N02 | C09 | 43.8° | 160.6° |
| C05 | C04 | C03 | H06 | 15.7° | 2.7° |
| C04 | C05 | H08 | H09 | 117.1° | 119.9° |
| O02 | C04 | C05 | N02 | 174.5° | 64.8° |
| C04 | O02 | C01 | H02 | 152.6° | 78.4° |
| C04 | O02 | C01 | H01 | 86.5° | 158.5° |
| O02 | C04 | C03 | H06 | 102.5° | 116.7° |
| O02 | C04 | C05 | H08 | 53.5° | 55.2° |
| O02 | C04 | C05 | H09 | 64.6° | 175.1° |
| C05 | N02 | C06 | C09 | 130.3° | 123.8° |
| C05 | N02 | C06 | C07 | 179.2° | 177.6° |
| C05 | N02 | C09 | C08 | 176.4° | 177.7° |
| N02 | C05 | C04 | H07 | 54.1° | 56.3° |
| N02 | C05 | H08 | H09 | 117.1° | 120.0° |
| C05 | N02 | C06 | H10 | 60.1° | 57.7° |
| C05 | N02 | C06 | H11 | 58.4° | 62.4° |
| C05 | N02 | C09 | H17 | 56.3° | 62.4° |
| C05 | N02 | C09 | H16 | 63.5° | 57.7° |
| N02 | C06 | C07 | H10 | 120.8° | 119.9° |
| N02 | C06 | C07 | H11 | 120.8° | 120.0° |
| N02 | C06 | C07 | O01 | 38.8° | 56.9° |
| C06 | N02 | C09 | C08 | 55.3° | 58.6° |
| C06 | N02 | C05 | H08 | 51.1° | 164.2° |
| C06 | N02 | C05 | H09 | 67.0° | 44.3° |
| N02 | C06 | H10 | H11 | 117.6° | 120.1° |
| N02 | C06 | C07 | H12 | 159.7° | 176.8° |
| N02 | C06 | C07 | H13 | 82.1° | 63.1° |
| C06 | N02 | C09 | H17 | 175.4° | 61.3° |
| C06 | N02 | C09 | H16 | 64.8° | 178.6° |
| C09 | N02 | C06 | C07 | 50.5° | 58.6° |
| N02 | C09 | C08 | O01 | 51.2° | 56.9° |
| N02 | C09 | C08 | H17 | 120.1° | 119.9° |
| N02 | C09 | C08 | H16 | 120.1° | 120.0° |
| C09 | N02 | C05 | H08 | 77.2° | 40.7° |
| C09 | N02 | C05 | H09 | 164.7° | 79.3° |
| C09 | N02 | C06 | H10 | 70.3° | 178.6° |
| C09 | N02 | C06 | H11 | 171.3° | 61.4° |
| N02 | C09 | C08 | H14 | 172.1° | 63.1° |
| N02 | C09 | C08 | H15 | 69.8° | 176.8° |
| N02 | C09 | H17 | H16 | 119.7° | 120.1° |
| C06 | C07 | O01 | H12 | 120.9° | 120.0° |
| C06 | C07 | O01 | H13 | 120.9° | 120.0° |
| C06 | C07 | O01 | C08 | 33.3° | 58.7° |
| C07 | C06 | H10 | H11 | 117.7° | 120.1° |
| C06 | C07 | H12 | H13 | 117.1° | 120.1° |
| C07 | O01 | C08 | C09 | 40.4° | 58.6° |
| O01 | C07 | C06 | H10 | 82.0° | 176.8° |
| O01 | C07 | C06 | H11 | 159.6° | 63.1° |
| O01 | C07 | H12 | H13 | 117.1° | 120.1° |
| C07 | O01 | C08 | H14 | 161.3° | 61.3° |
| C07 | O01 | C08 | H15 | 80.6° | 178.6° |
| O01 | C08 | C09 | H14 | 121.0° | 119.9° |
| O01 | C08 | C09 | H15 | 120.9° | 120.0° |
| C08 | O01 | C07 | H12 | 154.2° | 178.6° |
| C08 | O01 | C07 | H13 | 87.6° | 61.3° |
| O01 | C08 | H14 | H15 | 117.0° | 120.1° |
| O01 | C08 | C09 | H17 | 171.3° | 63.1° |
| O01 | C08 | C09 | H16 | 68.9° | 176.9° |
| C09 | C08 | H14 | H15 | 117.0° | 120.1° |
| C08 | C09 | H17 | H16 | 119.7° | 120.1° |
| H02 | C01 | C02 | H03 | 104.1° | 36.8° |
| H01 | C01 | C02 | H03 | 16.8° | 86.3° |
| H03 | C02 | C03 | H06 | 122.2° | 102.0° |
| H03 | C02 | N01 | H05 | 58.4° | 62.2° |
| H03 | C02 | N01 | H04 | 178.4° | 61.8° |
| H06 | C03 | C04 | H07 | 139.0° | 123.8° |
| H06 | C03 | O03 | H18 | 58.2° | 61.0° |
| H07 | C04 | C05 | H08 | 66.9° | 176.3° |
| H07 | C04 | C05 | H09 | 175.0° | 63.8° |
| H10 | C06 | C07 | H12 | 38.9° | 63.2° |
| H10 | C06 | C07 | H13 | 157.1° | 56.8° |
| H11 | C06 | C07 | H12 | 79.5° | 56.8° |
| H11 | C06 | C07 | H13 | 38.6° | 176.9° |
| H14 | C08 | C09 | H17 | 67.7° | 177.0° |
| H14 | C08 | C09 | H16 | 52.0° | 56.9° |
| H15 | C08 | C09 | H17 | 50.4° | 56.9° |
| H15 | C08 | C09 | H16 | 170.1° | 63.2° |






