A1JEG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.44Å | 1.45Å | |
| C01 | C02 | sing | 1.55Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | sing | 1.55Å | 1.56Å | |
| C03 | O02 | sing | 1.43Å | 1.46Å | |
| C03 | C04 | sing | 1.54Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | O01 | sing | 1.44Å | 1.42Å | |
| C05 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | C06 | sing | 1.47Å | 1.50Å | |
| N02 | C08 | sing | 1.47Å | 1.48Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | 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 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| N01 | H05 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| O02 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 102.1° | 103.5° |
| C01 | O01 | C04 | 109.6° | 107.0° |
| O01 | C01 | H01 | 111.3° | 110.6° |
| O01 | C01 | H02 | 111.3° | 110.6° |
| C01 | C02 | N01 | 117.4° | 110.9° |
| C01 | C02 | C03 | 103.6° | 102.1° |
| C02 | C01 | H01 | 111.3° | 110.6° |
| C02 | C01 | H02 | 111.3° | 110.6° |
| C01 | C02 | H03 | 104.3° | 110.9° |
| N01 | C02 | C03 | 120.8° | 110.9° |
| N01 | C02 | H03 | 104.8° | 110.9° |
| C02 | N01 | H05 | 109.5° | 111.1° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | C03 | O02 | 117.5° | 110.5° |
| C02 | C03 | C04 | 106.2° | 104.2° |
| C03 | C02 | H03 | 104.1° | 111.0° |
| C02 | C03 | H06 | 106.4° | 110.4° |
| O02 | C03 | C04 | 111.7° | 110.5° |
| O02 | C03 | H06 | 107.6° | 110.4° |
| C03 | O02 | H20 | 109.5° | 114.0° |
| C03 | C04 | C05 | 109.0° | 109.9° |
| C03 | C04 | O01 | 103.6° | 107.3° |
| C04 | C03 | H06 | 106.9° | 110.6° |
| C03 | C04 | H07 | 109.9° | 109.9° |
| C05 | C04 | O01 | 113.3° | 109.9° |
| C04 | C05 | N02 | 116.1° | 109.5° |
| C05 | C04 | H07 | 109.5° | 109.8° |
| C04 | C05 | H08 | 107.8° | 109.4° |
| C04 | C05 | H09 | 107.8° | 109.5° |
| O01 | C04 | H07 | 111.3° | 110.0° |
| C05 | N02 | C06 | 111.9° | 111.0° |
| C05 | N02 | C08 | 110.4° | 111.0° |
| N02 | C05 | H08 | 107.8° | 109.4° |
| N02 | C05 | H09 | 107.8° | 109.5° |
| C06 | N02 | C08 | 110.9° | 111.0° |
| N02 | C06 | C07 | 115.4° | 109.5° |
| N02 | C06 | H11 | 108.0° | 109.5° |
| N02 | C06 | H10 | 108.0° | 109.5° |
| N02 | C08 | C09 | 111.1° | 109.5° |
| N02 | C08 | H15 | 109.1° | 109.4° |
| N02 | C08 | H16 | 109.1° | 109.5° |
| C07 | C06 | H11 | 108.0° | 109.4° |
| C07 | C06 | H10 | 108.0° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.5° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | C07 | H12 | 109.5° | 109.5° |
| C09 | C08 | H15 | 109.1° | 109.5° |
| C09 | C08 | H16 | 109.1° | 109.5° |
| C08 | C09 | H18 | 109.5° | 109.5° |
| C08 | C09 | H17 | 109.5° | 109.5° |
| C08 | C09 | H19 | 109.5° | 109.5° |
| H01 | C01 | H02 | 109.5° | 110.7° |
| H08 | C05 | H09 | 109.4° | 109.5° |
| H11 | C06 | H10 | 109.4° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H13 | C07 | H12 | 109.4° | 109.4° |
| H14 | C07 | H12 | 109.5° | 109.4° |
| H15 | C08 | H16 | 109.5° | 109.4° |
| H18 | C09 | H17 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H17 | C09 | H19 | 109.5° | 109.5° |
| H05 | N01 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | H01 | 118.8° | 118.5° |
| O01 | C01 | C02 | H02 | 118.8° | 118.5° |
| O01 | C01 | C02 | N01 | 163.6° | 155.2° |
| O01 | C01 | C02 | C03 | 27.7° | 37.0° |
| C01 | O01 | C04 | C03 | 34.9° | 26.5° |
| C01 | O01 | C04 | C05 | 152.9° | 145.9° |
| O01 | C01 | H01 | H02 | 123.4° | 123.0° |
| O01 | C01 | C02 | H03 | 81.0° | 81.2° |
| C01 | O01 | C04 | H07 | 83.2° | 93.0° |
| C01 | C02 | N01 | C03 | 128.1° | 112.6° |
| C01 | C02 | N01 | H03 | 115.1° | 123.6° |
| C01 | C02 | C03 | H03 | 108.9° | 118.2° |
| C01 | C02 | C03 | O02 | 117.6° | 97.8° |
| C01 | C02 | C03 | C04 | 8.3° | 20.9° |
| C02 | C01 | O01 | C04 | 40.2° | 40.0° |
| C02 | C01 | H01 | H02 | 123.4° | 122.9° |
| C01 | C02 | C03 | H06 | 121.9° | 139.7° |
| C01 | C02 | N01 | H05 | 180.0° | 61.5° |
| C01 | C02 | N01 | H1 | 60.0° | 62.5° |
| N01 | C02 | C03 | H03 | 117.1° | 123.7° |
| N01 | C02 | C03 | O02 | 16.5° | 20.3° |
| N01 | C02 | C03 | C04 | 142.3° | 139.0° |
| N01 | C02 | C01 | H01 | 77.5° | 36.7° |
| N01 | C02 | C01 | H02 | 44.8° | 86.3° |
| N01 | C02 | C03 | H06 | 104.1° | 102.2° |
| C02 | N01 | H05 | H1 | 120.0° | 124.0° |
| C02 | C03 | O02 | C04 | 123.1° | 114.8° |
| C02 | C03 | O02 | H06 | 119.9° | 122.5° |
| C02 | C03 | C04 | H06 | 113.3° | 118.7° |
| C02 | C03 | C04 | C05 | 135.7° | 121.5° |
| C02 | C03 | C04 | O01 | 14.8° | 2.0° |
| C03 | C02 | C01 | H01 | 146.5° | 81.5° |
| C03 | C02 | C01 | H02 | 91.1° | 155.5° |
| C02 | C03 | C04 | H07 | 104.2° | 117.6° |
| C03 | C02 | N01 | H05 | 51.9° | 174.2° |
| C03 | C02 | N01 | H1 | 171.9° | 50.1° |
| C02 | C03 | O02 | H20 | 180.0° | 61.4° |
| O02 | C03 | C04 | H06 | 117.4° | 122.6° |
| O02 | C03 | C04 | C05 | 95.0° | 119.8° |
| O02 | C03 | C04 | O01 | 144.1° | 120.7° |
| O02 | C03 | C02 | H03 | 133.6° | 144.0° |
| O02 | C03 | C04 | H07 | 25.1° | 1.1° |
| C03 | C04 | C05 | O01 | 114.8° | 117.9° |
| C03 | C04 | C05 | H07 | 120.3° | 121.0° |
| C03 | C04 | O01 | H07 | 118.1° | 119.5° |
| C03 | C04 | C05 | N02 | 163.9° | 180.0° |
| C04 | C03 | C02 | H03 | 100.6° | 97.3° |
| C03 | C04 | C05 | H08 | 75.1° | 60.0° |
| C03 | C04 | C05 | H09 | 43.0° | 60.0° |
| C04 | C03 | O02 | H20 | 56.9° | 176.3° |
| C05 | C04 | O01 | H07 | 123.9° | 121.1° |
| C04 | C05 | N02 | H08 | 121.0° | 119.9° |
| C04 | C05 | N02 | H09 | 121.0° | 120.0° |
| C04 | C05 | N02 | C06 | 66.4° | 170.0° |
| C04 | C05 | N02 | C08 | 169.4° | 66.1° |
| C05 | C04 | C03 | H06 | 22.4° | 2.8° |
| C04 | C05 | H08 | H09 | 117.0° | 120.0° |
| O01 | C04 | C05 | N02 | 81.2° | 62.1° |
| C04 | O01 | C01 | H01 | 159.1° | 78.4° |
| C04 | O01 | C01 | H02 | 78.6° | 158.6° |
| O01 | C04 | C03 | H06 | 98.5° | 116.7° |
| O01 | C04 | C05 | H08 | 39.7° | 57.8° |
| O01 | C04 | C05 | H09 | 157.8° | 177.8° |
| C05 | N02 | C06 | C08 | 123.9° | 123.9° |
| C05 | N02 | C06 | C07 | 70.2° | 75.1° |
| C05 | N02 | C08 | C09 | 163.3° | 164.1° |
| N02 | C05 | C04 | H07 | 43.6° | 59.0° |
| N02 | C05 | H08 | H09 | 117.0° | 120.1° |
| C05 | N02 | C06 | H11 | 168.9° | 165.0° |
| C05 | N02 | C06 | H10 | 50.7° | 44.9° |
| C05 | N02 | C08 | H15 | 76.5° | 44.1° |
| C05 | N02 | C08 | H16 | 43.1° | 75.9° |
| N02 | C06 | C07 | H11 | 120.9° | 120.0° |
| N02 | C06 | C07 | H10 | 120.9° | 120.0° |
| C06 | N02 | C08 | C09 | 72.0° | 72.0° |
| C06 | N02 | C05 | H08 | 54.6° | 50.1° |
| C06 | N02 | C05 | H09 | 172.6° | 70.0° |
| N02 | C06 | H11 | H10 | 117.3° | 120.0° |
| N02 | C06 | C07 | H13 | 180.0° | 56.8° |
| N02 | C06 | C07 | H14 | 60.0° | 63.3° |
| N02 | C06 | C07 | H12 | 60.0° | 176.8° |
| C06 | N02 | C08 | H15 | 48.3° | 168.0° |
| C06 | N02 | C08 | H16 | 167.8° | 48.1° |
| C08 | N02 | C06 | C07 | 53.7° | 161.0° |
| N02 | C08 | C09 | H15 | 120.3° | 120.0° |
| N02 | C08 | C09 | H16 | 120.2° | 120.0° |
| C08 | N02 | C05 | H08 | 69.6° | 174.0° |
| C08 | N02 | C05 | H09 | 48.5° | 53.9° |
| C08 | N02 | C06 | H11 | 67.2° | 41.0° |
| C08 | N02 | C06 | H10 | 174.6° | 79.0° |
| N02 | C08 | H15 | H16 | 119.3° | 120.0° |
| N02 | C08 | C09 | H18 | 180.0° | 54.9° |
| N02 | C08 | C09 | H17 | 60.0° | 65.2° |
| N02 | C08 | C09 | H19 | 60.0° | 174.9° |
| C07 | C06 | H11 | H10 | 117.3° | 120.0° |
| C06 | C07 | H13 | H14 | 120.0° | 120.1° |
| C06 | C07 | H13 | H12 | 120.0° | 120.0° |
| C06 | C07 | H14 | H12 | 120.0° | 120.0° |
| C09 | C08 | H15 | H16 | 119.3° | 120.0° |
| C08 | C09 | H18 | H17 | 120.0° | 120.0° |
| C08 | C09 | H18 | H19 | 120.0° | 120.0° |
| C08 | C09 | H17 | H19 | 120.0° | 120.0° |
| H01 | C01 | C02 | H03 | 37.8° | 160.3° |
| H02 | C01 | C02 | H03 | 160.2° | 37.3° |
| H03 | C02 | C03 | H06 | 13.0° | 21.5° |
| H03 | C02 | N01 | H05 | 64.9° | 62.1° |
| H03 | C02 | N01 | H1 | 55.1° | 173.9° |
| H06 | C03 | C04 | H07 | 142.5° | 123.7° |
| H06 | C03 | O02 | H20 | 60.1° | 61.1° |
| H07 | C04 | C05 | H08 | 164.6° | 179.0° |
| H07 | C04 | C05 | H09 | 77.3° | 61.0° |
| H11 | C06 | C07 | H13 | 59.1° | 63.2° |
| H11 | C06 | C07 | H14 | 179.1° | 176.7° |
| H11 | C06 | C07 | H12 | 60.9° | 56.8° |
| H10 | C06 | C07 | H13 | 59.1° | 176.8° |
| H10 | C06 | C07 | H14 | 60.9° | 56.7° |
| H10 | C06 | C07 | H12 | 179.1° | 63.2° |
| H13 | C07 | H14 | H12 | 119.9° | 120.0° |
| H15 | C08 | C09 | H18 | 59.8° | 65.1° |
| H15 | C08 | C09 | H17 | 179.7° | 174.9° |
| H15 | C08 | C09 | H19 | 60.3° | 54.9° |
| H16 | C08 | C09 | H18 | 59.8° | 174.9° |
| H16 | C08 | C09 | H17 | 60.2° | 54.9° |
| H16 | C08 | C09 | H19 | 179.8° | 65.1° |
| H18 | C09 | H17 | H19 | 120.0° | 120.0° |
