A1JEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | sing | 1.55Å | 1.54Å | |
| C01 | C04 | sing | 1.55Å | 1.53Å | |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C02 | C03 | sing | 1.54Å | 1.50Å | |
| C03 | O02 | sing | 1.44Å | 1.43Å | |
| O02 | C04 | sing | 1.44Å | 1.47Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | N02 | sing | 1.46Å | 1.49Å | |
| N02 | C06 | sing | 1.35Å | 1.39Å | |
| C06 | O03 | doub | 1.22Å | 1.23Å | |
| C06 | N03 | sing | 1.35Å | 1.37Å | |
| N03 | C07 | sing | 1.40Å | 1.40Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H07 | sing | 1.09Å | 1.10Å | |
| C03 | H06 | sing | 1.09Å | 1.10Å | |
| C04 | H08 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H09 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| N01 | H02 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N02 | H11 | sing | 0.97Å | 1.00Å | |
| N03 | H12 | sing | 0.97Å | 1.00Å | |
| O01 | H05 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C01 | C02 | 109.9° | 110.5° |
| N01 | C01 | C04 | 116.6° | 110.5° |
| N01 | C01 | H03 | 110.6° | 110.6° |
| C01 | N01 | H02 | 109.5° | 111.0° |
| C01 | N01 | H1 | 109.5° | 111.0° |
| C02 | C01 | C04 | 100.2° | 104.0° |
| C01 | C02 | O01 | 110.1° | 110.5° |
| C01 | C02 | C03 | 103.9° | 104.1° |
| C02 | C01 | H03 | 109.4° | 110.6° |
| C01 | C02 | H04 | 110.9° | 110.5° |
| C01 | C04 | O02 | 100.7° | 104.8° |
| C01 | C04 | C05 | 116.6° | 110.4° |
| C04 | C01 | H03 | 109.5° | 110.5° |
| C01 | C04 | H08 | 109.7° | 110.3° |
| O01 | C02 | C03 | 107.6° | 110.5° |
| O01 | C02 | H04 | 112.4° | 110.5° |
| C02 | O01 | H05 | 109.5° | 114.0° |
| C02 | C03 | O02 | 105.7° | 104.8° |
| C03 | C02 | H04 | 111.4° | 110.6° |
| C02 | C03 | H07 | 110.4° | 110.4° |
| C02 | C03 | H06 | 110.4° | 110.4° |
| C03 | O02 | C04 | 109.8° | 105.3° |
| O02 | C03 | H07 | 110.4° | 110.3° |
| O02 | C03 | H06 | 110.4° | 110.4° |
| O02 | C04 | C05 | 109.6° | 110.4° |
| O02 | C04 | H08 | 110.4° | 110.5° |
| C04 | C05 | N02 | 112.5° | 109.5° |
| C05 | C04 | H08 | 109.6° | 110.4° |
| C04 | C05 | H10 | 108.7° | 109.5° |
| C04 | C05 | H09 | 108.7° | 109.5° |
| C05 | N02 | C06 | 123.3° | 120.0° |
| N02 | C05 | H10 | 108.7° | 109.5° |
| N02 | C05 | H09 | 108.7° | 109.4° |
| C05 | N02 | H11 | 118.3° | 120.0° |
| N02 | C06 | O03 | 121.2° | 120.0° |
| N02 | C06 | N03 | 113.8° | 120.0° |
| C06 | N02 | H11 | 118.3° | 120.0° |
| O03 | C06 | N03 | 124.9° | 120.0° |
| C06 | N03 | C07 | 130.6° | 120.0° |
| C06 | N03 | H12 | 114.7° | 120.0° |
| N03 | C07 | C08 | 122.1° | 120.1° |
| N03 | C07 | C12 | 120.2° | 120.0° |
| C07 | N03 | H12 | 114.7° | 120.0° |
| C08 | C07 | C12 | 117.7° | 119.9° |
| C07 | C08 | C09 | 119.8° | 119.9° |
| C07 | C08 | H13 | 120.1° | 120.0° |
| C07 | C12 | C11 | 122.3° | 119.9° |
| C07 | C12 | H17 | 118.9° | 120.1° |
| C08 | C09 | C10 | 121.2° | 120.1° |
| C09 | C08 | H13 | 120.1° | 120.1° |
| C08 | C09 | H14 | 119.4° | 119.9° |
| C09 | C10 | C11 | 119.4° | 120.2° |
| C09 | C10 | H15 | 120.3° | 119.9° |
| C10 | C09 | H14 | 119.4° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H15 | 120.3° | 119.9° |
| C10 | C11 | H16 | 120.2° | 120.0° |
| C11 | C12 | H17 | 118.8° | 120.0° |
| C12 | C11 | H16 | 120.2° | 120.0° |
| H07 | C03 | H06 | 109.5° | 110.4° |
| H10 | C05 | H09 | 109.5° | 109.5° |
| H02 | N01 | H1 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C01 | C02 | C04 | 123.3° | 118.6° |
| N01 | C01 | C02 | H03 | 121.6° | 122.8° |
| N01 | C01 | C04 | H03 | 126.5° | 122.7° |
| N01 | C01 | C02 | O01 | 160.1° | 122.8° |
| N01 | C01 | C02 | C03 | 84.9° | 118.6° |
| N01 | C01 | C04 | O02 | 75.5° | 94.6° |
| N01 | C01 | C04 | C05 | 43.0° | 24.2° |
| N01 | C01 | C02 | H04 | 35.0° | 0.1° |
| N01 | C01 | C04 | H08 | 168.1° | 146.4° |
| C01 | N01 | H02 | H1 | 120.0° | 124.0° |
| C02 | C01 | C04 | H03 | 115.0° | 118.7° |
| C01 | C02 | O01 | C03 | 112.7° | 114.6° |
| C01 | C02 | O01 | H04 | 124.2° | 122.6° |
| C01 | C02 | C03 | H04 | 119.5° | 118.7° |
| C01 | C02 | C03 | O02 | 18.9° | 24.0° |
| C02 | C01 | C04 | O02 | 42.9° | 24.0° |
| C02 | C01 | C04 | C05 | 161.4° | 142.8° |
| C01 | C02 | C03 | H07 | 100.5° | 142.8° |
| C01 | C02 | C03 | H06 | 138.3° | 94.9° |
| C02 | C01 | C04 | H08 | 73.4° | 95.0° |
| C02 | C01 | N01 | H02 | 180.0° | 61.5° |
| C02 | C01 | N01 | H1 | 60.0° | 62.5° |
| C01 | C02 | O01 | H05 | 180.0° | 180.0° |
| C04 | C01 | C02 | O01 | 76.6° | 118.6° |
| C04 | C01 | C02 | C03 | 38.5° | 0.0° |
| C01 | C04 | O02 | C03 | 33.6° | 40.5° |
| C01 | C04 | O02 | C05 | 123.4° | 118.8° |
| C01 | C04 | O02 | H08 | 115.8° | 118.8° |
| C01 | C04 | C05 | H08 | 125.2° | 122.2° |
| C01 | C04 | C05 | N02 | 169.0° | 175.0° |
| C04 | C01 | C02 | H04 | 158.3° | 118.7° |
| C01 | C04 | C05 | H10 | 70.6° | 55.0° |
| C01 | C04 | C05 | H09 | 48.6° | 65.1° |
| C04 | C01 | N01 | H02 | 66.9° | 176.1° |
| C04 | C01 | N01 | H1 | 173.1° | 52.1° |
| O01 | C02 | C03 | H04 | 123.7° | 122.7° |
| O01 | C02 | C03 | O02 | 98.0° | 142.6° |
| O01 | C02 | C01 | H03 | 38.5° | 0.0° |
| O01 | C02 | C03 | H07 | 142.6° | 98.6° |
| O01 | C02 | C03 | H06 | 21.5° | 23.7° |
| C02 | C03 | O02 | H07 | 119.4° | 118.8° |
| C02 | C03 | O02 | H06 | 119.4° | 118.9° |
| C02 | C03 | O02 | C04 | 9.4° | 40.6° |
| C03 | C02 | C01 | H03 | 153.5° | 118.6° |
| C02 | C03 | H07 | H06 | 121.7° | 122.4° |
| C03 | C02 | O01 | H05 | 67.3° | 65.4° |
| C03 | O02 | C04 | C05 | 157.1° | 159.4° |
| O02 | C03 | C02 | H04 | 138.4° | 94.7° |
| O02 | C03 | H07 | H06 | 121.7° | 122.3° |
| C03 | O02 | C04 | H08 | 82.2° | 78.3° |
| O02 | C04 | C05 | H08 | 121.3° | 122.4° |
| O02 | C04 | C05 | N02 | 55.5° | 69.6° |
| O02 | C04 | C01 | H03 | 157.9° | 142.6° |
| C04 | O02 | C03 | H07 | 128.8° | 159.4° |
| C04 | O02 | C03 | H06 | 110.1° | 78.3° |
| O02 | C04 | C05 | H10 | 175.9° | 170.3° |
| O02 | C04 | C05 | H09 | 64.9° | 50.3° |
| C04 | C05 | N02 | H10 | 120.4° | 120.0° |
| C04 | C05 | N02 | H09 | 120.4° | 120.0° |
| C04 | C05 | N02 | C06 | 96.7° | 180.0° |
| C05 | C04 | C01 | H03 | 83.6° | 98.5° |
| C04 | C05 | H10 | H09 | 118.6° | 120.0° |
| C04 | C05 | N02 | H11 | 83.3° | 0.0° |
| C05 | N02 | C06 | H11 | 180.0° | 180.0° |
| C05 | N02 | C06 | O03 | 3.2° | 0.0° |
| C05 | N02 | C06 | N03 | 179.7° | 180.0° |
| N02 | C05 | C04 | H08 | 65.8° | 52.8° |
| N02 | C05 | H10 | H09 | 118.6° | 120.0° |
| N02 | C06 | O03 | N03 | 176.8° | 180.0° |
| N02 | C06 | N03 | C07 | 179.5° | 175.4° |
| C06 | N02 | C05 | H10 | 23.7° | 60.0° |
| C06 | N02 | C05 | H09 | 142.8° | 60.0° |
| N02 | C06 | N03 | H12 | 0.5° | 4.6° |
| O03 | C06 | N03 | C07 | 3.5° | 4.6° |
| O03 | C06 | N02 | H11 | 176.8° | 180.0° |
| O03 | C06 | N03 | H12 | 176.5° | 175.4° |
| C06 | N03 | C07 | H12 | 180.0° | 180.0° |
| C06 | N03 | C07 | C08 | 8.4° | 35.1° |
| C06 | N03 | C07 | C12 | 171.0° | 144.9° |
| N03 | C06 | N02 | H11 | 0.3° | 0.0° |
| N03 | C07 | C08 | C12 | 179.4° | 180.0° |
| N03 | C07 | C08 | C09 | 178.6° | 180.0° |
| N03 | C07 | C12 | C11 | 177.9° | 179.7° |
| N03 | C07 | C12 | H17 | 2.1° | 0.0° |
| N03 | C07 | C08 | H13 | 1.4° | 0.0° |
| C07 | C08 | C09 | H13 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.3° |
| C08 | C07 | C12 | C11 | 1.5° | 0.3° |
| C08 | C07 | C12 | H17 | 178.5° | 180.0° |
| C07 | C08 | C09 | H14 | 179.0° | 180.0° |
| C08 | C07 | N03 | H12 | 171.7° | 144.9° |
| C12 | C07 | C08 | C09 | 0.8° | 0.0° |
| C07 | C12 | C11 | C10 | 0.5° | 0.4° |
| C07 | C12 | C11 | H17 | 180.0° | 179.7° |
| C07 | C12 | C11 | H16 | 179.5° | 179.8° |
| C12 | C07 | C08 | H13 | 179.2° | 180.0° |
| C12 | C07 | N03 | H12 | 9.0° | 35.1° |
| C08 | C09 | C10 | H14 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 2.0° | 0.2° |
| C08 | C09 | C10 | H15 | 178.0° | 179.7° |
| C09 | C10 | C11 | H15 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 1.3° | 0.1° |
| C09 | C10 | C11 | H16 | 178.8° | 180.0° |
| C10 | C09 | C08 | H13 | 179.0° | 179.8° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | H17 | 179.5° | 179.9° |
| C11 | C10 | C09 | H14 | 178.0° | 180.0° |
| C12 | C11 | C10 | H15 | 178.7° | 180.0° |
| H17 | C12 | C11 | H16 | 0.5° | 0.1° |
| H15 | C10 | C11 | H16 | 1.3° | 0.1° |
| H15 | C10 | C09 | H14 | 2.0° | 0.1° |
| H03 | C01 | C02 | H04 | 86.6° | 122.6° |
| H03 | C01 | C04 | H08 | 41.6° | 23.7° |
| H03 | C01 | N01 | H02 | 59.1° | 61.2° |
| H03 | C01 | N01 | H1 | 60.9° | 174.7° |
| H04 | C02 | C03 | H07 | 19.0° | 24.1° |
| H04 | C02 | C03 | H06 | 102.2° | 146.4° |
| H04 | C02 | O01 | H05 | 55.8° | 57.4° |
| H08 | C04 | C05 | H10 | 54.6° | 67.2° |
| H08 | C04 | C05 | H09 | 173.8° | 172.7° |
| H10 | C05 | N02 | H11 | 156.3° | 120.0° |
| H09 | C05 | N02 | H11 | 37.2° | 120.0° |
| H13 | C08 | C09 | H14 | 1.0° | 0.0° |
