A1JEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.22Å | 1.22Å | |
| C01 | N01 | sing | 1.35Å | 1.40Å | |
| C01 | C08 | sing | 1.48Å | 1.50Å | |
| N01 | C02 | sing | 1.47Å | 1.48Å | |
| N01 | C07 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | sing | 1.54Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| N02 | C04 | sing | 1.48Å | 1.44Å | |
| N02 | C06 | sing | 1.33Å | 1.38Å | |
| C04 | C05 | sing | 1.54Å | 1.52Å | |
| C04 | C07 | sing | 1.53Å | 1.56Å | |
| C05 | O02 | sing | 1.46Å | 1.43Å | |
| O02 | C06 | sing | 1.34Å | 1.37Å | |
| C06 | O03 | doub | 1.21Å | 1.22Å | |
| C08 | C09 | doub | 1.40Å | 1.35Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H06 | sing | 1.09Å | 1.10Å | |
| C05 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| C07 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | N01 | 121.4° | 120.0° |
| O01 | C01 | C08 | 116.7° | 120.0° |
| N01 | C01 | C08 | 121.9° | 120.0° |
| C01 | N01 | C02 | 126.6° | 120.1° |
| C01 | N01 | C07 | 119.0° | 120.1° |
| C01 | C08 | C09 | 122.1° | 120.1° |
| C01 | C08 | C13 | 118.2° | 120.1° |
| C02 | N01 | C07 | 114.4° | 119.8° |
| N01 | C02 | C03 | 111.9° | 109.0° |
| N01 | C02 | H02 | 108.8° | 109.5° |
| N01 | C02 | H01 | 108.9° | 109.7° |
| N01 | C07 | C04 | 111.4° | 108.0° |
| N01 | C07 | H08 | 109.0° | 109.7° |
| N01 | C07 | H09 | 109.0° | 109.8° |
| C02 | C03 | N02 | 110.7° | 107.4° |
| C03 | C02 | H02 | 108.9° | 109.5° |
| C03 | C02 | H01 | 108.9° | 109.6° |
| C02 | C03 | H04 | 109.1° | 109.8° |
| C02 | C03 | H03 | 109.2° | 109.9° |
| C03 | N02 | C04 | 122.1° | 122.8° |
| C03 | N02 | C06 | 126.1° | 128.3° |
| N02 | C03 | H04 | 109.2° | 109.9° |
| N02 | C03 | H03 | 109.2° | 109.9° |
| C04 | N02 | C06 | 111.9° | 108.9° |
| N02 | C04 | C05 | 99.4° | 103.3° |
| N02 | C04 | C07 | 111.5° | 107.3° |
| N02 | C04 | H05 | 111.1° | 112.5° |
| N02 | C06 | O02 | 108.7° | 113.5° |
| N02 | C06 | O03 | 127.0° | 123.2° |
| C05 | C04 | C07 | 115.0° | 110.3° |
| C04 | C05 | O02 | 106.0° | 104.0° |
| C05 | C04 | H05 | 110.0° | 111.5° |
| C04 | C05 | H06 | 110.3° | 110.6° |
| C04 | C05 | H07 | 110.4° | 110.5° |
| C07 | C04 | H05 | 109.5° | 111.5° |
| C04 | C07 | H08 | 109.0° | 109.8° |
| C04 | C07 | H09 | 109.0° | 109.8° |
| C05 | O02 | C06 | 106.4° | 109.5° |
| O02 | C05 | H06 | 110.3° | 110.5° |
| O02 | C05 | H07 | 110.3° | 110.5° |
| O02 | C06 | O03 | 124.3° | 123.2° |
| C09 | C08 | C13 | 119.7° | 119.8° |
| C08 | C09 | C10 | 119.5° | 119.8° |
| C08 | C09 | H10 | 120.2° | 120.1° |
| C08 | C13 | C12 | 120.6° | 119.8° |
| C08 | C13 | H14 | 119.7° | 120.1° |
| C09 | C10 | C11 | 120.5° | 120.1° |
| C09 | C10 | H11 | 119.8° | 120.0° |
| C10 | C09 | H10 | 120.3° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.3° |
| C10 | C11 | H12 | 120.0° | 119.8° |
| C11 | C10 | H11 | 119.7° | 119.9° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C11 | C12 | H13 | 120.1° | 119.9° |
| C12 | C11 | H12 | 120.0° | 119.9° |
| C12 | C13 | H14 | 119.7° | 120.1° |
| C13 | C12 | H13 | 120.1° | 119.9° |
| H02 | C02 | H01 | 109.4° | 109.5° |
| H04 | C03 | H03 | 109.4° | 109.9° |
| H06 | C05 | H07 | 109.4° | 110.5° |
| H08 | C07 | H09 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | N01 | C08 | 179.3° | 180.0° |
| O01 | C01 | N01 | C02 | 179.7° | 174.1° |
| O01 | C01 | N01 | C07 | 0.7° | 6.0° |
| O01 | C01 | C08 | C09 | 59.3° | 42.9° |
| O01 | C01 | C08 | C13 | 117.8° | 136.5° |
| C01 | N01 | C02 | C07 | 179.7° | 179.9° |
| C01 | N01 | C02 | C03 | 125.1° | 123.8° |
| C01 | N01 | C07 | C04 | 127.0° | 122.7° |
| N01 | C01 | C08 | C09 | 121.5° | 137.0° |
| N01 | C01 | C08 | C13 | 61.4° | 43.5° |
| C01 | N01 | C02 | H02 | 4.7° | 116.4° |
| C01 | N01 | C02 | H01 | 114.5° | 3.8° |
| C01 | N01 | C07 | H08 | 112.7° | 3.0° |
| C01 | N01 | C07 | H09 | 6.7° | 117.7° |
| C08 | C01 | N01 | C02 | 1.1° | 5.8° |
| C08 | C01 | N01 | C07 | 178.6° | 174.1° |
| C01 | C08 | C09 | C13 | 177.1° | 179.5° |
| C01 | C08 | C09 | C10 | 179.3° | 180.0° |
| C01 | C08 | C13 | C12 | 179.7° | 180.0° |
| C01 | C08 | C13 | H14 | 0.3° | 0.3° |
| C01 | C08 | C09 | H10 | 0.6° | 0.0° |
| N01 | C02 | C03 | H02 | 120.4° | 119.8° |
| N01 | C02 | C03 | H01 | 120.4° | 120.0° |
| N01 | C02 | C03 | N02 | 46.7° | 46.1° |
| C02 | N01 | C07 | C04 | 52.7° | 57.4° |
| N01 | C02 | H02 | H01 | 118.9° | 120.3° |
| N01 | C02 | C03 | H04 | 73.5° | 73.4° |
| N01 | C02 | C03 | H03 | 166.9° | 165.6° |
| C02 | N01 | C07 | H08 | 67.6° | 177.1° |
| C02 | N01 | C07 | H09 | 173.0° | 62.3° |
| C07 | N01 | C02 | C03 | 54.6° | 56.3° |
| N01 | C07 | C04 | N02 | 44.1° | 48.3° |
| N01 | C07 | C04 | C05 | 156.3° | 160.3° |
| N01 | C07 | C04 | H08 | 120.3° | 119.6° |
| N01 | C07 | C04 | H09 | 120.3° | 119.7° |
| C07 | N01 | C02 | H02 | 175.0° | 63.5° |
| C07 | N01 | C02 | H01 | 65.7° | 176.2° |
| N01 | C07 | C04 | H05 | 79.3° | 75.2° |
| N01 | C07 | H08 | H09 | 119.1° | 120.7° |
| C02 | C03 | N02 | H04 | 120.2° | 119.5° |
| C02 | C03 | N02 | H03 | 120.2° | 119.5° |
| C02 | C03 | N02 | C04 | 44.2° | 51.9° |
| C02 | C03 | N02 | C06 | 136.3° | 126.6° |
| C03 | C02 | H02 | H01 | 118.9° | 120.2° |
| C02 | C03 | H04 | H03 | 119.4° | 121.0° |
| C03 | N02 | C04 | C06 | 179.6° | 178.8° |
| C03 | N02 | C04 | C05 | 164.7° | 170.0° |
| C03 | N02 | C04 | C07 | 42.9° | 53.4° |
| C03 | N02 | C06 | O02 | 179.2° | 170.4° |
| C03 | N02 | C06 | O03 | 0.9° | 9.6° |
| N02 | C03 | C02 | H02 | 167.1° | 73.8° |
| N02 | C03 | C02 | H01 | 73.7° | 166.1° |
| N02 | C03 | H04 | H03 | 119.4° | 121.0° |
| C03 | N02 | C04 | H05 | 79.5° | 69.5° |
| N02 | C04 | C05 | C07 | 119.2° | 114.5° |
| N02 | C04 | C05 | H05 | 116.7° | 121.1° |
| N02 | C04 | C07 | H05 | 123.4° | 123.6° |
| N02 | C04 | C05 | O02 | 25.7° | 6.3° |
| C04 | N02 | C06 | O02 | 0.4° | 8.3° |
| C04 | N02 | C06 | O03 | 179.5° | 171.7° |
| C04 | N02 | C03 | H04 | 76.0° | 67.5° |
| C04 | N02 | C03 | H03 | 164.4° | 171.4° |
| N02 | C04 | C05 | H06 | 93.8° | 112.3° |
| N02 | C04 | C05 | H07 | 145.2° | 124.9° |
| N02 | C04 | C07 | H08 | 76.2° | 168.0° |
| N02 | C04 | C07 | H09 | 164.4° | 71.3° |
| C06 | N02 | C04 | C05 | 15.7° | 8.8° |
| C06 | N02 | C04 | C07 | 137.4° | 125.4° |
| N02 | C06 | O02 | C05 | 17.8° | 3.9° |
| N02 | C06 | O02 | O03 | 180.0° | 180.0° |
| C06 | N02 | C03 | H04 | 103.6° | 113.9° |
| C06 | N02 | C03 | H03 | 16.1° | 7.1° |
| C06 | N02 | C04 | H05 | 100.1° | 111.7° |
| C05 | C04 | C07 | H05 | 124.4° | 124.5° |
| C04 | C05 | O02 | H06 | 119.4° | 118.7° |
| C04 | C05 | O02 | H07 | 119.5° | 118.6° |
| C04 | C05 | O02 | C06 | 27.7° | 2.0° |
| C04 | C05 | H06 | H07 | 121.6° | 122.7° |
| C05 | C04 | C07 | H08 | 36.0° | 80.1° |
| C05 | C04 | C07 | H09 | 83.4° | 40.6° |
| C07 | C04 | C05 | O02 | 144.9° | 120.7° |
| C07 | C04 | C05 | H06 | 25.4° | 2.1° |
| C07 | C04 | C05 | H07 | 95.7° | 120.6° |
| C04 | C07 | H08 | H09 | 119.1° | 120.7° |
| C05 | O02 | C06 | O03 | 162.1° | 176.1° |
| O02 | C05 | C04 | H05 | 91.0° | 114.8° |
| O02 | C05 | H06 | H07 | 121.6° | 122.7° |
| C06 | O02 | C05 | H06 | 91.8° | 116.7° |
| C06 | O02 | C05 | H07 | 147.2° | 120.6° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.5° | 0.3° |
| C09 | C08 | C13 | C12 | 2.5° | 0.5° |
| C09 | C08 | C13 | H14 | 177.5° | 179.8° |
| C08 | C09 | C10 | H11 | 178.5° | 179.8° |
| C13 | C08 | C09 | C10 | 2.3° | 0.6° |
| C08 | C13 | C12 | C11 | 1.9° | 0.3° |
| C08 | C13 | C12 | H14 | 180.0° | 179.7° |
| C08 | C13 | C12 | H13 | 178.1° | 179.7° |
| C13 | C08 | C09 | H10 | 177.7° | 179.5° |
| C09 | C10 | C11 | H11 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.9° | 0.1° |
| C09 | C10 | C11 | H12 | 179.1° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H13 | 178.9° | 180.0° |
| C11 | C10 | C09 | H10 | 178.5° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H14 | 178.1° | 180.0° |
| C12 | C11 | C10 | H11 | 179.0° | 179.9° |
| C13 | C12 | C11 | H12 | 178.9° | 179.9° |
| H14 | C13 | C12 | H13 | 1.9° | 0.0° |
| H13 | C12 | C11 | H12 | 1.1° | 0.0° |
| H12 | C11 | C10 | H11 | 0.9° | 0.0° |
| H11 | C10 | C09 | H10 | 1.6° | 0.2° |
| H02 | C02 | C03 | H04 | 46.8° | 166.8° |
| H02 | C02 | C03 | H03 | 72.7° | 45.7° |
| H01 | C02 | C03 | H04 | 166.1° | 46.6° |
| H01 | C02 | C03 | H03 | 46.5° | 74.4° |
| H05 | C04 | C05 | H06 | 149.6° | 126.6° |
| H05 | C04 | C05 | H07 | 28.5° | 3.8° |
| H05 | C04 | C07 | H08 | 160.4° | 44.4° |
| H05 | C04 | C07 | H09 | 41.0° | 165.1° |
